Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Thu Jan 9 08:35:50 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Thu Jan 9 08:35:50 CET 2003 Input File: yannick.temp_interpret.15189 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 08:35:50 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0850376695 H23 -2.4500297442 -4.2435686800 0.0850376695 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0850376695 O23 -1.4874033256 -2.5760744676 0.0850376695 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.085038 2.593000 0.000000 0.045000 4 H23 -2.450030 -4.243569 0.085038 -1.296500 -2.245600 0.045000 5 H23 -2.450030 4.243569 0.085038 -1.296500 2.245600 0.045000 6 O1 2.974618 0.000000 0.085038 1.574100 0.000000 0.045000 7 O23 -1.487403 -2.576074 0.085038 -0.787100 -1.363200 0.045000 8 O23 -1.487403 2.576074 0.085038 -0.787100 1.363200 0.045000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.408267 5.482411 0.000000 4 H23 5.408261 5.482405 8.487148 0.000000 5 H23 5.408261 5.482405 8.487148 8.487137 0.000000 6 O1 3.753281 3.859352 1.925442 6.887284 6.887284 0.000000 7 O23 3.753305 3.859375 6.887368 1.925406 6.887248 5.152261 8 O23 3.753305 3.859375 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.410555 9.524965 6.410604 5.695053 10 N12 4.157378 7.928509 6.410555 6.410604 9.524965 5.695053 11 N3 4.157432 7.928538 9.525029 6.410585 6.410585 7.909656 12 N45 7.928509 4.157378 6.536658 9.610289 6.536707 5.836636 13 N45 7.928509 4.157378 6.536658 6.536707 9.610289 5.836636 14 N6 7.928538 4.157432 9.610352 6.536688 6.536688 8.012200 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.909626 5.695142 0.000000 10 N12 5.695142 7.909626 5.847568 0.000000 11 N3 5.695052 5.695052 5.847684 5.847684 0.000000 12 N45 8.012170 5.836722 9.599808 11.240568 11.240628 0.000000 13 N45 5.836722 8.012170 11.240568 9.599808 11.240628 5.847568 14 N6 5.836635 5.836635 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.861932 2.901167 0.000000 4 H23 2.861929 2.901164 4.491206 0.000000 5 H23 2.861929 2.901164 4.491206 4.491200 0.000000 6 O1 1.986151 2.042281 1.018900 3.644594 3.644594 0.000000 7 O23 1.986164 2.042293 3.644639 1.018881 3.644575 2.726459 8 O23 1.986164 2.042293 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.392320 5.040395 3.392346 3.013692 10 N12 2.199990 4.195587 3.392320 3.392346 5.040395 3.013692 11 N3 2.200019 4.195602 5.040429 3.392336 3.392336 4.185610 12 N45 4.195587 2.199990 3.459051 5.085546 3.459077 3.088615 13 N45 4.195587 2.199990 3.459051 3.459077 5.085546 3.088615 14 N6 4.195602 2.200019 5.085580 3.459067 3.459067 4.239874 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.185594 3.013739 0.000000 10 N12 3.013739 4.185594 3.094400 0.000000 11 N3 3.013692 3.013692 3.094461 3.094461 0.000000 12 N45 4.239858 3.088661 5.080000 5.948253 5.948285 0.000000 13 N45 3.088661 4.239858 5.948253 5.080000 5.948285 3.094400 14 N6 3.088614 3.088614 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.67129841 au Total Nuclear Potential Energy 375.67129841 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992860 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.54 0.02 ONEEL_ 11 128.35 0.05 M1INT 336 0.18 0.00 DRV2EL 1 1988.93 0.72 SORT2 1 585.17 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2765.94 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1988.93 k2 2.90 Seward 2765.94 Communication 0.00 Elapsed times: 1 k4 2797.06 k2 2.97 Seward 7163.63 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70688. AO_ShlQ_Skip 161. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Thu Jan 9 08:47:47 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Thu Jan 9 08:47:49 CET 2003 Input File: yannick.temp_interpret.26674 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 08:47:49 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 08:35:56 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.08504 4 H23 -2.45003 -4.24357 0.08504 5 O1 2.97462 0.00000 0.08504 6 O23 -1.48740 -2.57607 0.08504 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.08504 12 O23 -1.48740 2.57607 0.08504 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.671298 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 29 6 0 -303.55927313 0.00E+00 4 97 1 0.59E-01 -0.42E-02 0.93 0.00 SX NO 18.42 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.55885836 0.41E-03 4 97 1 -0.44E-01 0.24E-02 0.92 0.29 SX NO 10.50 3 21 5 0 -303.55942475 -0.57E-03 4 97 1 -0.11E-01 -0.89E-03 0.92 1.22 QN YES 7.69 4 6 5 0 -303.55946927 -0.45E-04 6 102 1 0.65E-03 -0.95E-03 0.92 1.02 QN YES 6.32 5 19 5 0 -303.55947283 -0.36E-05 6 102 1 0.40E-03 0.11E-02 0.92 1.18 QN YES 7.50 6 42 5 0 -303.55947436 -0.15E-05 4 97 1 0.36E-03 -0.37E-03 0.92 1.01 QN YES 9.58 7 10 4 0 -303.55947449 -0.13E-06 3 97 1 -0.19E-03 -0.56E-03 0.92 2.50 LS YES 6.68 8 38 4 0 -303.55947444 0.45E-07 4 97 1 -0.67E-03 -0.14E-03 0.92 0.34 QN NO 9.22 9 41 4 0 -303.55947459 -0.14E-06 3 97 1 -0.42E-04 0.14E-03 0.92 1.05 QN YES 9.49 10 1 4 0 -303.55947460 -0.96E-08 16 23 1 0.24E-04 0.40E-03 0.92 1.73 QN YES 5.88 11 51 4 0 -303.55947460 -0.74E-08 3 97 1 0.92E-04 -0.32E-04 0.92 0.82 QN YES 10.39 12 4 4 0 -303.55947461 -0.26E-08 6 102 1 -0.13E-04 -0.87E-04 0.92 2.50 QN YES 6.14 13 15 3 0 -303.55947461 -0.79E-09 3 97 1 0.11E-04 -0.14E-03 0.92 2.05 QN YES 7.13 14 31 3 0 -303.55947461 -0.70E-09 4 97 1 -0.40E-05 -0.20E-04 0.92 1.08 QN YES 8.58 15 6 3 0 -303.55947461 -0.97E-10 16 18 1 -0.34E-05 0.52E-05 0.92 2.50 QN YES 6.32 Convergence after 15 iterations 16 2 3 0 -303.55947461 -0.70E-10 16 18 1 -0.33E-05 0.52E-05 0.92 2.50 QN YES 5.94 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.614851 conf/sym 111111 2222 Coeff Weight 3007 u220du 2200 -0.05097 0.00260 3010 u220du 2ud0 -0.11571 0.01339 3017 u220du d20u 0.11971 0.01433 3019 u220du dudu 0.21999 0.04840 3020 u220du uddu 0.15548 0.02417 3022 u220du d02u -0.11421 0.01304 3025 u220du u20d 0.05885 0.00346 3027 u220du duud 0.15425 0.02379 3028 u220du udud 0.07106 0.00505 3030 u220du uudd 0.07761 0.00602 3031 u220du u02d -0.05616 0.00315 3040 u220du 0ud2 0.11058 0.01223 3115 u2dudu 2ud0 0.09256 0.00857 3122 u2dudu d20u -0.09585 0.00919 3124 u2dudu dudu -0.17608 0.03100 3125 u2dudu uddu -0.12446 0.01549 3127 u2dudu d02u 0.09143 0.00836 3132 u2dudu duud -0.12348 0.01525 3133 u2dudu udud -0.05687 0.00323 3135 u2dudu uudd -0.06214 0.00386 3145 u2dudu 0ud2 -0.08848 0.00783 3299 u2uddu dudu 0.05377 0.00289 3395 u202du 2ud0 0.11345 0.01287 3402 u202du d20u -0.11746 0.01380 3404 u202du dudu -0.21582 0.04658 3405 u202du uddu -0.15254 0.02327 3407 u202du d02u 0.11206 0.01256 3410 u202du u20d -0.05775 0.00334 3412 u202du duud -0.15133 0.02290 3413 u202du udud -0.06971 0.00486 3415 u202du uudd -0.07615 0.00580 3416 u202du u02d 0.05510 0.00304 3425 u202du 0ud2 -0.10847 0.01177 4968 u220ud 2ud0 0.06679 0.00446 4969 u220uu 2dd0 -0.05449 0.00297 4978 u220ud d20u -0.06902 0.00476 4980 u220ud dudu -0.12685 0.01609 4981 u220ud uddu -0.08970 0.00805 4982 u220uu dddu -0.13120 0.01721 4984 u220ud d02u 0.06585 0.00434 4989 u220uu d20d -0.06075 0.00369 4991 u220ud duud -0.08897 0.00792 4993 u220uu ddud -0.05771 0.00333 4997 u220uu dudd -0.09778 0.00956 4998 u220uu uddd -0.07177 0.00515 5001 u220uu d02d 0.05795 0.00336 5013 u220ud 0ud2 -0.06383 0.00407 5014 u220uu 0dd2 0.05206 0.00271 5121 u2duud 2ud0 -0.05359 0.00287 5131 u2duud d20u 0.05544 0.00307 5133 u2duud dudu 0.10185 0.01037 5134 u2duud uddu 0.07203 0.00519 5135 u2duuu dddu 0.10507 0.01104 5137 u2duud d02u -0.05289 0.00280 5144 u2duud duud 0.07144 0.00510 5150 u2duuu dudd 0.07826 0.00613 5151 u2duuu uddd 0.05747 0.00330 5166 u2duud 0ud2 0.05123 0.00262 5529 u202ud 2ud0 -0.06549 0.00429 5530 u202uu 2dd0 0.05342 0.00285 5539 u202ud d20u 0.06773 0.00459 5541 u202ud dudu 0.12445 0.01549 5542 u202ud uddu 0.08800 0.00774 5543 u202uu dddu 0.12872 0.01657 5545 u202ud d02u -0.06461 0.00417 5550 u202uu d20d 0.05961 0.00355 5552 u202ud duud 0.08729 0.00762 5554 u202uu ddud 0.05661 0.00321 5558 u202uu dudd 0.09591 0.00920 5559 u202uu uddd 0.07041 0.00496 5562 u202uu d02d -0.05685 0.00323 5574 u202ud 0ud2 0.06261 0.00392 5575 u202uu 0dd2 -0.05107 0.00261 5937 u2uudd 2ud0 -0.07696 0.00592 5938 u2uudu 2dd0 0.06273 0.00393 5947 u2uudd d20u 0.07963 0.00634 5949 u2uudd dudu 0.14633 0.02141 5950 u2uudd uddu 0.10348 0.01071 5951 u2uudu dddu 0.15124 0.02287 5953 u2uudd d02u -0.07597 0.00577 5958 u2uudu d20d 0.06996 0.00489 5960 u2uudd duud 0.10261 0.01053 5962 u2uudu ddud 0.06638 0.00441 5965 u2uudd uudd 0.05166 0.00267 5966 u2uudu dudd 0.11265 0.01269 5967 u2uudu uddd 0.08262 0.00683 5970 u2uudu d02d -0.06674 0.00445 5982 u2uudd 0ud2 0.07357 0.00541 5983 u2uudu 0dd2 -0.05995 0.00359 11497 u2uuud dddu -0.11709 0.01371 11499 u2uuud d20d -0.05426 0.00294 11500 u2uuud ddud -0.05163 0.00267 11502 u2uuud dudd -0.08729 0.00762 11503 u2uuud uddd -0.06418 0.00412 11504 u2uuuu dddd -0.09989 0.00998 11506 u2uuud d02d 0.05176 0.00268 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.504098 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.06193 0.00384 1676 u22020 2du0 -0.12746 0.01625 1680 u22020 2ud0 -0.05949 0.00354 1683 u22020 2020 0.05056 0.00256 1685 u22020 ud20 -0.06567 0.00431 1701 u22020 u20d 0.16135 0.02603 1703 u22020 20ud 0.05468 0.00299 1705 u22020 udud 0.38585 0.14888 1706 u22020 02ud -0.05691 0.00324 1707 u22020 uudd 0.08676 0.00753 1708 u22020 u02d -0.15364 0.02361 1713 u22020 ud02 0.06313 0.00398 1714 u22020 0202 0.05073 0.00257 1716 u22020 0du2 0.12166 0.01480 1718 u22020 0ud2 0.05680 0.00323 1719 u22020 0022 -0.05618 0.00316 1829 u2du20 2du0 0.10185 0.01037 1838 u2du20 ud20 0.05243 0.00275 1854 u2du20 u20d -0.12908 0.01666 1858 u2du20 udud -0.30863 0.09526 1860 u2du20 uudd -0.06934 0.00481 1861 u2du20 u02d 0.12291 0.01511 1866 u2du20 ud02 -0.05045 0.00255 1869 u2du20 0du2 -0.09729 0.00947 2113 u2ud20 udud 0.09450 0.00893 2234 u20220 2200 0.06062 0.00367 2237 u20220 2du0 0.12476 0.01556 2241 u20220 2ud0 0.05823 0.00339 2246 u20220 ud20 0.06425 0.00413 2262 u20220 u20d -0.15810 0.02500 2264 u20220 20ud -0.05360 0.00287 2266 u20220 udud -0.37807 0.14294 2267 u20220 02ud 0.05579 0.00311 2268 u20220 uudd -0.08501 0.00723 2269 u20220 u02d 0.15058 0.02267 2274 u20220 ud02 -0.06184 0.00382 2277 u20220 0du2 -0.11918 0.01420 2279 u20220 0ud2 -0.05564 0.00310 2280 u20220 0022 0.05505 0.00303 3009 u220du d2u0 0.10852 0.01178 3011 u220du u2d0 -0.06262 0.00392 3114 u2dudu d2u0 -0.08677 0.00753 3116 u2dudu u2d0 0.05008 0.00251 3394 u202du d2u0 -0.10637 0.01131 3396 u202du u2d0 0.06138 0.00377 4494 u2uu20 2dd0 0.09297 0.00864 4501 u2uu20 d20d 0.10376 0.01077 4502 u2uu20 ddud 0.24015 0.05767 4505 u2uu20 dudd 0.06644 0.00441 4506 u2uu20 uddd 0.20016 0.04006 4508 u2uu20 d02d -0.09880 0.00976 4512 u2uu20 0dd2 -0.08879 0.00788 4967 u220ud d2u0 -0.06247 0.00390 4971 u220uu d2d0 0.05110 0.00261 5120 u2duud d2u0 0.05015 0.00252 5528 u202ud d2u0 0.06129 0.00376 5532 u202uu d2d0 -0.05015 0.00251 5936 u2uudd d2u0 0.07211 0.00520 5940 u2uudu d2d0 -0.05891 0.00347 6979 u22002 udud -0.05157 0.00266 7540 u20202 udud 0.05097 0.00260 Natural orbitals and occupation numbers for root 1 sym 1: 1.022141 1.999990 1.014075 0.977861 1.000000 0.985933 sym 2: 1.010551 1.020988 0.979012 0.989449 Natural orbitals and occupation numbers for root 2 sym 1: 1.000014 1.984702 1.015595 0.990201 1.863736 0.145660 sym 2: 1.002037 1.095166 0.997251 0.905638 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.55947461 RASSCF energy for state 2 -303.50409773 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.428E-05 Max non-diagonal density matrix element 0.521E-05 Maximum BLB matrix element -0.331E-05 (orbital pair 16, 18 in symmetry 1) Norm of electronic gradient 0.111E+00 Final state energy(ies): ------------------------ root number 1 E = -303.61485148 a.u. root number 2 E = -303.50409773 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8239 -4.5246 -3.2547 -3.2511 -2.9660 -2.9650 -1.5534 -1.5324 -0.9730 -0.8950 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4305 -0.0005 -0.0002 0.0005 -0.0007 0.0193 0.0040 -0.0327 -0.0223 2 FE1 1s 0.0009 0.7577 -0.0005 -0.0002 0.0012 -0.0024 0.0405 0.0083 -0.0690 -0.0493 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0024 0.0285 0.0062 -0.0574 -0.0320 4 FE1 1s 0.0017 0.0260 0.0085 0.0009 0.0017 -0.0061 -0.0644 -0.0153 0.0651 -0.0054 5 FE1 1s -0.0073 -0.0155 0.0331 0.0137 -0.0011 0.0032 0.0130 0.0186 -0.0840 0.0760 6 FE1 1s -0.0001 0.0000 0.0038 0.0014 0.0002 -0.0016 0.0038 0.0016 0.0058 -0.0481 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1048 -0.0359 0.0010 -0.0048 -0.0004 -0.0053 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.6935 -0.2373 0.0071 -0.0336 -0.0031 -0.0377 9 FE1 2px 0.0002 0.0001 0.0000 0.0000 -0.3757 -0.1279 0.0026 -0.0121 -0.0020 -0.0183 10 FE1 2px -0.0024 0.0002 0.0008 -0.0037 -0.0058 -0.0021 -0.0044 0.0215 0.0028 0.0304 11 FE1 2px 0.0007 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0067 -0.0010 0.0001 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0355 -0.1040 -0.0052 -0.0011 0.0076 0.0018 13 FE1 2pz -0.0001 -0.0008 -0.0050 -0.0018 0.2350 -0.6887 -0.0359 -0.0075 0.0537 0.0126 14 FE1 2pz -0.0001 0.0002 -0.0029 -0.0010 0.1303 -0.3799 -0.0150 -0.0029 0.0233 -0.0030 15 FE1 2pz -0.0001 -0.0051 -0.0125 -0.0032 0.0009 -0.0022 0.0144 0.0030 -0.0092 0.1010 16 FE1 2pz 0.0009 0.0033 -0.0098 -0.0037 -0.0004 0.0027 -0.0071 -0.0051 0.0214 0.0622 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0001 -0.0008 0.0015 -0.0075 0.0018 0.1312 0.0023 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0011 0.0003 -0.0002 -0.0019 0.0010 0.0539 -0.0069 19 FE1 3d0 0.0016 0.0024 -0.0014 -0.0012 0.0024 -0.0064 0.0005 -0.0030 0.0188 -0.1177 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0032 -0.0135 -0.0104 -0.0317 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0024 -0.0108 -0.0043 -0.0154 22 FE1 3d1+ 0.0037 0.0000 -0.0005 0.0007 -0.0001 -0.0002 0.0006 -0.0048 -0.0007 -0.0205 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0004 0.0000 -0.0023 0.0105 0.0017 0.0152 24 FE1 3d2+ -0.0008 0.0000 0.0001 0.0000 0.0004 0.0000 -0.0014 0.0080 0.0002 0.0073 25 FE1 3d2+ 0.0031 -0.0001 0.0001 -0.0025 -0.0007 0.0002 -0.0001 -0.0019 -0.0008 -0.0130 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0014 -0.0023 -0.0005 -0.0001 -0.0002 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0042 0.0021 -0.0001 0.0006 0.0000 0.0009 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0009 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4361 -0.0006 0.0016 0.0007 0.0002 -0.0006 0.0199 0.0044 -0.0489 0.0409 31 FE2 1s 0.7789 -0.0011 0.0025 0.0012 0.0001 -0.0003 0.0430 0.0096 -0.1071 0.0861 32 FE2 1s 0.5027 -0.0003 0.0043 0.0013 0.0015 -0.0040 0.0309 0.0069 -0.0859 0.0872 33 FE2 1s 0.0093 -0.0017 -0.0083 -0.0022 -0.0042 0.0111 -0.0988 -0.0214 0.1927 -0.0786 34 FE2 1s 0.0026 0.0077 -0.0359 -0.0137 0.0013 -0.0028 0.0041 -0.0147 0.0197 -0.0566 35 FE2 1s 0.0009 0.0005 -0.0036 -0.0015 0.0000 0.0007 -0.0014 -0.0012 0.0083 0.0269 36 FE2 2px 0.0000 0.0000 0.0364 -0.1067 0.0001 0.0001 0.0008 -0.0041 -0.0002 -0.0050 37 FE2 2px -0.0002 0.0000 0.2418 -0.7093 0.0009 0.0004 0.0060 -0.0289 -0.0014 -0.0359 38 FE2 2px 0.0006 0.0000 0.1232 -0.3615 0.0006 0.0002 0.0020 -0.0084 -0.0013 -0.0162 39 FE2 2px 0.0019 -0.0001 0.0001 0.0026 -0.0001 -0.0002 -0.0056 0.0243 0.0019 0.0378 40 FE2 2px -0.0048 0.0001 -0.0013 0.0005 -0.0003 -0.0001 -0.0038 0.0124 0.0067 0.0559 41 FE2 2pz -0.0003 0.0000 0.1064 0.0363 0.0004 -0.0012 0.0048 0.0010 -0.0069 -0.0055 42 FE2 2pz -0.0019 0.0003 0.7075 0.2412 0.0029 -0.0083 0.0336 0.0070 -0.0498 -0.0397 43 FE2 2pz -0.0020 0.0000 0.3639 0.1242 0.0015 -0.0041 0.0102 0.0022 -0.0076 -0.0398 44 FE2 2pz 0.0002 -0.0027 -0.0147 -0.0044 -0.0035 0.0093 -0.0397 -0.0097 0.0272 0.1984 45 FE2 2pz 0.0006 0.0020 -0.0104 -0.0041 0.0005 -0.0013 -0.0006 -0.0029 -0.0227 0.1113 46 FE2 3d0 0.0016 0.0007 -0.0006 -0.0001 0.0001 -0.0001 -0.0022 0.0000 0.0297 0.0153 47 FE2 3d0 0.0017 -0.0002 -0.0025 -0.0010 -0.0016 0.0043 -0.0034 -0.0009 0.0200 0.0080 48 FE2 3d0 -0.0072 -0.0017 -0.0041 0.0028 -0.0011 0.0027 0.0019 0.0048 -0.0186 0.1147 49 FE2 3d1+ 0.0074 -0.0001 -0.0001 0.0029 0.0000 0.0000 0.0006 0.0075 -0.0025 0.0218 50 FE2 3d1+ 0.0044 -0.0001 -0.0004 0.0020 -0.0004 -0.0002 0.0001 0.0068 -0.0023 0.0006 51 FE2 3d1+ 0.0062 -0.0002 -0.0007 0.0029 0.0004 0.0002 0.0030 -0.0126 -0.0047 -0.0347 52 FE2 3d2+ 0.0070 -0.0001 0.0004 0.0011 0.0004 0.0001 0.0010 0.0039 -0.0048 -0.0054 53 FE2 3d2+ 0.0039 -0.0001 0.0001 0.0006 0.0000 0.0000 0.0006 0.0032 -0.0032 -0.0092 54 FE2 3d2+ 0.0014 0.0001 -0.0001 0.0013 -0.0005 -0.0002 0.0007 0.0013 0.0020 -0.0111 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0004 0.0000 0.0001 0.0007 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0012 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0009 0.0002 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0000 -0.0007 -0.0001 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 -0.0001 0.0000 0.0002 -0.0825 0.0855 -0.1245 -0.1334 60 H1 1s -0.0025 -0.0008 0.0005 0.0013 0.0005 0.0000 -0.0041 0.0153 -0.0453 -0.0487 61 H23 1s 0.0021 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1012 -0.1226 -0.2339 0.0806 62 H23 1s 0.0026 -0.0018 0.0024 -0.0002 0.0001 -0.0008 0.0003 -0.0157 -0.0889 -0.0095 63 O1 1s -0.0023 -0.0006 -0.0024 0.0014 0.0045 -0.0017 0.3174 -0.2989 -0.0076 -0.0477 64 O1 1s 0.0013 -0.0007 0.0053 -0.0025 -0.0045 0.0004 -0.3728 0.3589 0.0162 0.0917 65 O1 2px -0.0051 -0.0005 -0.0031 0.0011 0.0038 -0.0016 -0.0239 0.0419 -0.2688 -0.2905 66 O1 2px -0.0043 0.0006 -0.0035 -0.0007 0.0023 -0.0017 -0.0099 0.0172 -0.2166 -0.2431 67 O1 2px 0.0012 0.0019 -0.0001 -0.0007 0.0002 0.0009 -0.0225 0.0077 -0.0183 -0.0566 68 O1 2pz -0.0106 0.0007 -0.0033 0.0007 -0.0038 0.0007 -0.0068 0.0229 -0.0039 0.1593 69 O1 2pz -0.0075 -0.0002 -0.0035 0.0014 -0.0033 0.0004 -0.0053 0.0153 0.0004 0.1270 70 O1 2pz -0.0018 0.0016 -0.0044 -0.0003 0.0015 -0.0025 -0.0034 0.0095 0.0376 -0.0833 71 O1 3d0 0.0002 0.0001 0.0000 -0.0004 -0.0003 -0.0005 0.0039 -0.0041 0.0057 0.0059 72 O1 3d1+ 0.0003 -0.0003 0.0013 -0.0008 0.0015 -0.0005 -0.0004 0.0004 0.0022 0.0004 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0008 0.0006 -0.0128 0.0122 -0.0070 -0.0078 74 O23 1s 0.0010 -0.0013 -0.0021 -0.0026 -0.0013 -0.0071 0.4177 0.4511 -0.0080 0.0058 75 O23 1s -0.0001 -0.0011 0.0056 0.0065 0.0033 0.0046 -0.4870 -0.5369 0.0219 -0.0380 76 O23 2px -0.0012 0.0006 0.0015 0.0010 -0.0003 0.0028 0.0059 0.0272 0.2560 0.0042 77 O23 2px 0.0000 -0.0005 0.0032 -0.0006 -0.0015 0.0015 0.0011 0.0084 0.2043 -0.0162 78 O23 2px 0.0060 -0.0020 0.0015 -0.0023 0.0014 -0.0004 0.0171 0.0030 0.0124 -0.0755 79 O23 2py -0.0038 0.0011 0.0022 0.0030 0.0015 0.0055 0.0130 0.0383 0.4318 -0.1891 80 O23 2py -0.0014 -0.0007 0.0040 0.0023 0.0016 0.0037 0.0031 0.0155 0.3468 -0.1698 81 O23 2py -0.0015 -0.0035 0.0017 0.0004 0.0006 -0.0016 0.0308 0.0214 0.0204 -0.0359 82 O23 2pz 0.0068 0.0008 -0.0015 -0.0022 0.0018 0.0047 0.0098 -0.0160 -0.0456 0.1434 83 O23 2pz 0.0052 -0.0007 -0.0020 -0.0039 0.0020 0.0036 0.0071 -0.0088 -0.0286 0.1264 84 O23 2pz 0.0116 0.0028 -0.0079 -0.0070 0.0010 -0.0051 0.0051 -0.0228 0.0599 -0.3072 85 O23 3d2- 0.0004 0.0003 0.0011 0.0003 -0.0005 0.0013 -0.0145 -0.0156 -0.0109 0.0057 86 O23 3d1- -0.0007 0.0006 -0.0011 -0.0018 0.0009 0.0019 0.0006 0.0007 -0.0033 0.0052 87 O23 3d0 0.0000 0.0002 -0.0005 0.0002 0.0007 -0.0006 0.0047 0.0057 0.0107 -0.0062 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0003 -0.0003 0.0009 0.0001 0.0001 -0.0021 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0011 0.0083 0.0097 0.0068 -0.0016 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0006 -0.0018 -0.0015 -0.0009 0.0068 0.0135 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0002 0.0014 0.0022 0.0019 -0.0152 -0.0333 92 N12 2px -0.0010 -0.0005 -0.0009 0.0001 0.0017 0.0015 0.0035 -0.0045 -0.0089 -0.0489 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0007 0.0026 0.0043 0.0018 -0.0266 -0.0600 94 N12 2py 0.0008 -0.0006 -0.0017 -0.0015 0.0006 0.0015 0.0029 0.0022 -0.0125 -0.0767 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0006 0.0019 0.0038 0.0017 -0.0200 -0.0504 96 N12 2pz -0.0012 -0.0012 0.0009 0.0000 -0.0003 0.0045 0.0015 0.0028 -0.0219 -0.0428 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0001 -0.0010 0.0001 0.0027 0.0059 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0005 -0.0018 0.0001 0.0080 0.0165 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0013 -0.0003 -0.0001 -0.0022 0.0197 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0004 0.0033 0.0000 -0.0123 -0.0304 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0037 0.0015 0.0039 -0.0006 -0.0149 -0.0343 102 N45 1s -0.0001 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0034 0.0032 0.0234 -0.0499 103 N45 2px 0.0042 -0.0001 0.0013 0.0016 0.0001 0.0000 0.0067 -0.0087 -0.0552 0.1223 104 N45 2px 0.0040 -0.0003 0.0023 0.0037 0.0006 0.0006 0.0101 -0.0218 -0.0495 0.0763 105 N45 2py 0.0072 -0.0001 0.0023 0.0030 0.0002 0.0000 0.0118 -0.0162 -0.0955 0.2093 106 N45 2py 0.0027 -0.0002 0.0033 0.0044 -0.0004 0.0005 0.0107 -0.0108 -0.0734 0.1727 107 N45 2pz -0.0058 0.0001 -0.0017 -0.0025 -0.0002 0.0000 -0.0102 0.0131 0.0783 -0.1677 108 N45 2pz -0.0080 0.0003 -0.0035 -0.0013 -0.0002 -0.0003 -0.0008 0.0178 0.0755 -0.1898 109 N6 1s 0.0025 -0.0001 -0.0012 0.0010 0.0000 0.0001 0.0004 -0.0042 0.0091 -0.0475 110 N6 2px 0.0085 -0.0002 -0.0013 0.0024 0.0002 0.0002 0.0042 -0.0220 0.0419 -0.2355 111 N6 2px 0.0109 -0.0001 -0.0015 0.0022 0.0004 -0.0001 0.0056 -0.0267 0.0302 -0.2290 112 N6 2pz 0.0060 -0.0001 -0.0008 0.0017 0.0002 0.0001 0.0028 -0.0159 0.0295 -0.1661 113 N6 2pz 0.0064 -0.0001 -0.0016 0.0026 0.0003 0.0001 0.0069 -0.0166 0.0272 -0.1829 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8865 -0.8126 -0.8034 -0.7700 -0.7558 -0.7232 -0.7111 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9905 1.0133 1 FE1 1s -0.0220 -0.0405 0.0122 0.0021 0.0131 -0.0053 0.0033 -0.0003 -0.0015 0.0002 2 FE1 1s -0.0481 -0.0767 0.0236 0.0034 0.0229 -0.0103 0.0045 -0.0004 -0.0032 0.0015 3 FE1 1s -0.0329 -0.1053 0.0295 0.0087 0.0456 -0.0227 0.0094 -0.0012 -0.0029 -0.0043 4 FE1 1s -0.0020 0.0637 0.0057 0.0259 0.0623 0.1746 0.1146 0.0067 0.0057 0.0182 5 FE1 1s 0.0088 -0.1459 -0.1103 -0.1141 -0.2902 -0.3590 -0.2221 -0.0179 0.0396 -0.0021 6 FE1 1s -0.0469 0.0031 -0.0048 -0.0022 0.0328 -0.0016 0.0654 -0.0037 0.0017 -0.0015 7 FE1 2px 0.0060 -0.0024 -0.0050 0.0059 -0.0003 0.0045 -0.0033 -0.0003 -0.0018 -0.0007 8 FE1 2px 0.0424 -0.0171 -0.0354 0.0419 -0.0025 0.0317 -0.0231 -0.0021 -0.0131 -0.0053 9 FE1 2px 0.0190 -0.0101 -0.0105 0.0263 0.0064 0.0313 -0.0298 0.0024 -0.0065 0.0043 10 FE1 2px -0.0337 0.0185 0.0358 -0.0023 0.0042 -0.0156 0.0015 0.0048 0.0697 0.0115 11 FE1 2px 0.0163 0.0453 0.0259 -0.1103 -0.0394 -0.1372 0.1382 -0.0172 -0.0375 -0.0257 12 FE1 2pz 0.0019 -0.0032 0.0013 0.0025 0.0073 0.0023 0.0044 0.0000 0.0001 0.0002 13 FE1 2pz 0.0133 -0.0225 0.0089 0.0174 0.0518 0.0162 0.0315 0.0002 0.0009 0.0016 14 FE1 2pz -0.0035 -0.0314 0.0122 0.0175 0.0573 0.0204 0.0400 0.0001 0.0015 0.0013 15 FE1 2pz 0.0992 0.0444 -0.0325 -0.0639 -0.2174 -0.1602 -0.2019 -0.0012 -0.0092 -0.0289 16 FE1 2pz 0.0744 0.1143 -0.0094 0.0023 -0.1018 0.0392 -0.1250 0.0095 -0.0095 -0.0015 17 FE1 3d0 -0.0275 -0.2193 0.0950 -0.1590 -0.4914 0.5096 0.2833 -0.0095 0.0314 0.0701 18 FE1 3d0 -0.0180 -0.0841 0.0361 -0.0640 -0.1927 0.2085 0.1242 -0.0047 0.0133 0.0285 19 FE1 3d0 -0.0979 0.0589 0.0235 0.0623 0.0887 0.2012 0.0818 0.0093 -0.0007 0.0221 20 FE1 3d1+ 0.0395 0.0120 -0.0334 0.0039 0.0245 -0.0659 0.0111 -0.1754 -0.0089 0.5654 21 FE1 3d1+ 0.0201 0.0085 -0.0205 -0.0121 0.0010 -0.0543 0.0342 -0.0617 -0.0114 0.1825 22 FE1 3d1+ 0.0256 0.0042 0.0151 -0.1429 -0.0174 -0.1457 0.1700 -0.0401 -0.0837 -0.0604 23 FE1 3d2+ -0.0192 0.0072 0.0394 0.0357 -0.0090 0.0097 -0.0160 -0.8610 0.0196 -0.1262 24 FE1 3d2+ -0.0092 0.0024 0.0237 0.0389 -0.0058 0.0196 -0.0242 -0.2625 0.0178 -0.0344 25 FE1 3d2+ 0.0025 -0.0022 0.0781 -0.0181 0.0397 0.0271 -0.0283 0.0133 -0.0564 0.0263 26 FE1 4f0 0.0004 0.0009 -0.0003 0.0000 0.0011 -0.0003 0.0012 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0011 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0010 -0.0001 -0.0015 -0.0010 0.0003 0.0009 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0006 -0.0001 0.0003 0.0010 0.0007 0.0011 -0.0001 0.0001 0.0001 30 FE2 1s 0.0332 0.0027 0.0008 0.0016 0.0050 0.0102 0.0109 0.0000 0.0189 0.0019 31 FE2 1s 0.0694 0.0119 -0.0009 0.0036 0.0092 0.0217 0.0225 0.0000 0.0359 0.0037 32 FE2 1s 0.0728 -0.0145 0.0112 0.0038 0.0174 0.0246 0.0296 0.0000 0.0230 0.0042 33 FE2 1s -0.0601 -0.1418 0.0001 -0.0513 -0.1151 -0.1894 -0.1641 -0.0035 -0.0131 -0.0293 34 FE2 1s 0.0076 0.2050 0.0990 0.1234 0.2721 0.3725 0.2042 0.0189 -0.0371 0.0063 35 FE2 1s 0.0289 0.0254 -0.0045 -0.0070 -0.0436 -0.0047 -0.0642 0.0027 -0.0039 0.0000 36 FE2 2px 0.0054 0.0033 0.0112 -0.0017 0.0005 -0.0001 -0.0006 0.0006 0.0019 0.0000 37 FE2 2px 0.0388 0.0241 0.0810 -0.0126 0.0033 -0.0010 -0.0041 0.0042 0.0140 -0.0002 38 FE2 2px 0.0193 0.0119 0.0399 -0.0083 0.0049 0.0062 -0.0067 0.0021 -0.0163 0.0005 39 FE2 2px -0.0370 -0.0421 -0.1365 -0.0161 -0.0136 -0.0296 0.0409 -0.0250 -0.0616 -0.0173 40 FE2 2px -0.0750 -0.0483 -0.1521 0.0848 -0.0244 0.0011 -0.0065 0.0031 0.1553 -0.0030 41 FE2 2pz -0.0054 0.0084 -0.0021 0.0010 0.0019 0.0025 0.0025 0.0000 0.0008 -0.0003 42 FE2 2pz -0.0385 0.0603 -0.0151 0.0073 0.0134 0.0179 0.0178 0.0002 0.0052 -0.0020 43 FE2 2pz -0.0370 0.0383 -0.0102 0.0051 0.0100 0.0170 0.0185 -0.0003 0.0021 0.0025 44 FE2 2pz 0.1932 -0.1684 0.0416 -0.0470 -0.1254 -0.1502 -0.1523 0.0005 -0.0124 -0.0269 45 FE2 2pz 0.1086 -0.0329 0.0330 -0.0028 0.0116 0.0251 -0.0279 0.0032 -0.0067 -0.0015 46 FE2 3d0 0.0116 0.0205 -0.0013 0.0038 0.0092 0.0462 0.0436 0.0050 0.0060 -0.3613 47 FE2 3d0 0.0095 0.0162 -0.0025 0.0000 -0.0052 0.0147 0.0078 0.0013 0.0015 -0.0910 48 FE2 3d0 0.0936 0.0043 -0.0368 -0.0185 -0.1391 -0.0893 -0.0477 -0.0006 0.0214 -0.0106 49 FE2 3d1+ -0.0139 0.0046 0.0025 -0.0230 0.0128 0.0185 -0.0072 -0.0247 -0.1814 0.2563 50 FE2 3d1+ 0.0044 0.0119 0.0280 -0.0282 0.0117 0.0139 -0.0077 -0.0098 -0.1282 0.0646 51 FE2 3d1+ 0.0564 0.0238 0.1075 -0.1162 0.0148 -0.0403 0.0393 -0.0175 -0.1708 -0.0251 52 FE2 3d2+ 0.0147 -0.0008 -0.0046 0.0457 -0.0220 -0.0138 0.0258 -0.0173 -0.1306 -0.5197 53 FE2 3d2+ 0.0192 0.0054 0.0173 0.0209 -0.0127 -0.0098 0.0189 -0.0059 -0.0894 -0.1237 54 FE2 3d2+ -0.0040 0.0138 -0.0044 0.0707 0.0074 0.0820 -0.0685 0.0128 -0.0504 0.0382 55 FE2 4f0 0.0003 0.0013 0.0004 -0.0001 0.0000 0.0019 0.0014 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0019 0.0001 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0003 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0020 -0.0009 -0.0006 0.0009 0.0001 -0.0008 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0003 -0.0002 -0.0004 -0.0011 -0.0010 0.0000 -0.0002 -0.0001 59 H1 1s 0.1023 -0.0053 -0.0192 -0.0425 -0.0144 0.0353 -0.0036 -0.0041 0.0587 -0.0172 60 H1 1s 0.0099 0.0203 -0.0673 -0.0415 -0.0359 -0.0312 0.0521 -0.0127 0.0702 -0.0295 61 H23 1s -0.1715 0.0152 0.0209 0.0149 -0.0703 0.0218 0.0272 0.0038 -0.0532 0.0078 62 H23 1s -0.0726 0.0712 0.0401 0.0250 -0.0442 0.0678 -0.0593 0.0130 -0.0666 0.0282 63 O1 1s 0.0252 0.0022 -0.0321 -0.0301 -0.0144 0.0023 -0.0006 -0.0177 0.0509 -0.0307 64 O1 1s -0.0636 0.0044 0.0151 0.0570 0.0049 -0.0709 0.0511 0.0348 -0.0304 0.0556 65 O1 2px 0.2156 -0.0041 -0.0543 -0.0893 -0.0285 0.0569 -0.0071 -0.0147 0.1457 -0.0373 66 O1 2px 0.1967 -0.0168 -0.0153 -0.0669 -0.0149 0.0804 -0.0173 -0.0176 0.1034 -0.0454 67 O1 2px 0.0748 -0.0242 0.0679 0.0148 0.0157 0.0843 -0.0645 0.0018 -0.0359 -0.0026 68 O1 2pz -0.0031 0.2681 0.2776 -0.0239 0.1235 0.1198 0.1047 0.0377 0.3123 0.0238 69 O1 2pz 0.0047 0.2198 0.2422 -0.0421 0.0997 0.0875 0.0921 0.0393 0.2341 0.0265 70 O1 2pz -0.1628 0.0540 -0.0201 0.1780 0.1846 0.2636 0.0691 0.0269 0.1253 0.0445 71 O1 3d0 -0.0060 -0.0007 -0.0015 0.0033 0.0001 -0.0043 -0.0004 -0.0010 -0.0048 0.0009 72 O1 3d1+ -0.0041 -0.0023 -0.0014 0.0030 0.0006 0.0016 -0.0008 0.0013 0.0010 0.0023 73 O1 3d2+ 0.0068 -0.0014 -0.0012 -0.0022 -0.0019 0.0024 0.0009 -0.0005 0.0034 -0.0017 74 O23 1s -0.0630 0.0293 0.0201 0.0136 -0.0415 0.0065 -0.0251 0.0181 -0.0428 0.0257 75 O23 1s 0.1139 -0.0144 -0.0100 -0.0164 0.1034 0.0256 -0.0411 -0.0366 0.0189 -0.0452 76 O23 2px 0.0873 -0.0571 -0.1936 -0.5648 0.3266 0.1892 -0.2283 -0.0772 0.0515 -0.0500 77 O23 2px 0.0802 -0.0261 -0.1472 -0.4631 0.2759 0.1675 -0.2159 -0.0806 0.0276 -0.0465 78 O23 2px 0.0593 0.0312 0.1047 -0.0389 0.1104 0.1883 -0.2245 0.0075 -0.1344 0.0427 79 O23 2py 0.3839 -0.0258 0.0565 0.2832 -0.0315 -0.1509 0.0982 0.0271 0.1217 0.0074 80 O23 2py 0.3161 0.0124 0.0490 0.2312 -0.0356 -0.1348 0.0474 0.0231 0.0832 -0.0021 81 O23 2py 0.0415 0.0366 -0.0119 0.0202 -0.0174 -0.0768 0.0400 -0.0080 0.0273 -0.0275 82 O23 2pz 0.2462 0.2659 -0.3891 0.1463 0.1698 0.2986 0.3475 -0.0419 -0.2451 0.0287 83 O23 2pz 0.1985 0.1975 -0.3318 0.1368 0.1331 0.2573 0.2680 -0.0447 -0.1786 0.0215 84 O23 2pz -0.1465 0.1515 0.1221 0.0138 0.3885 0.2712 0.4597 -0.0174 -0.1522 -0.0096 85 O23 3d2- -0.0090 -0.0009 0.0023 0.0016 -0.0049 0.0018 0.0037 0.0016 -0.0030 0.0010 86 O23 3d1- -0.0001 0.0016 -0.0032 0.0010 -0.0007 0.0013 -0.0040 -0.0001 0.0017 0.0016 87 O23 3d0 0.0068 -0.0009 0.0015 -0.0019 0.0039 -0.0040 -0.0054 0.0011 0.0038 -0.0009 88 O23 3d1+ 0.0014 0.0015 0.0001 0.0032 -0.0017 -0.0014 0.0013 0.0025 -0.0002 0.0003 89 O23 3d2+ 0.0033 0.0005 -0.0008 0.0016 0.0016 -0.0026 -0.0003 0.0019 0.0009 -0.0007 90 N12 1s 0.0153 0.0675 -0.0254 -0.0536 -0.0798 -0.0629 -0.0002 -0.0035 -0.0051 -0.0068 91 N12 2px -0.0378 -0.1557 0.0645 0.1319 0.1946 0.1492 -0.0039 0.0045 0.0134 0.0237 92 N12 2px -0.0400 -0.1532 0.0428 0.2057 0.1999 0.2511 -0.0821 0.0356 0.0281 0.0486 93 N12 2py -0.0630 -0.2738 0.1039 0.2317 0.3386 0.2669 -0.0114 0.0265 0.0173 0.0339 94 N12 2py -0.0735 -0.2357 0.1219 0.2194 0.3220 0.2897 -0.0036 0.0304 0.0054 0.0584 95 N12 2pz -0.0523 -0.2280 0.0880 0.1870 0.2593 0.2270 -0.0050 0.0138 0.0149 0.0312 96 N12 2pz -0.0563 -0.2732 0.0968 0.2215 0.3495 0.2430 0.0203 0.0302 0.0327 0.0536 97 N3 1s 0.0059 0.0244 -0.0066 0.0294 -0.0238 0.0395 -0.0789 0.0046 0.0035 0.0055 98 N3 2px 0.0168 0.0636 -0.0163 0.0755 -0.0711 0.1121 -0.2086 0.0151 0.0086 0.0121 99 N3 2px 0.0210 0.0243 -0.0050 0.1004 -0.0363 0.1206 -0.2289 0.0283 0.0089 0.0388 100 N3 2pz -0.0326 -0.1223 0.0313 -0.1610 0.1212 -0.2150 0.4203 -0.0317 -0.0162 -0.0387 101 N3 2pz -0.0284 -0.1516 0.0446 -0.1952 0.1623 -0.2732 0.5221 -0.0571 -0.0353 -0.0721 102 N45 1s -0.0764 0.0367 -0.0594 0.0228 0.0007 0.0111 0.0228 0.0005 0.0499 0.0008 103 N45 2px 0.1900 -0.0902 0.1428 -0.0531 -0.0064 -0.0286 -0.0565 -0.0012 -0.1254 -0.0039 104 N45 2px 0.2159 -0.0410 0.2396 -0.1185 -0.0050 -0.0422 -0.0491 -0.0048 -0.1928 -0.0074 105 N45 2py 0.3299 -0.1504 0.2652 -0.1006 -0.0071 -0.0470 -0.1029 -0.0004 -0.2168 0.0025 106 N45 2py 0.2776 -0.1095 0.2025 -0.0627 -0.0346 -0.0334 -0.1066 0.0022 -0.1898 0.0072 107 N45 2pz -0.2690 0.1160 -0.2169 0.0777 0.0056 0.0349 0.0779 -0.0003 0.1784 0.0038 108 N45 2pz -0.3024 0.1927 -0.2474 0.1305 0.0031 0.0809 0.1339 0.0043 0.2103 0.0004 109 N6 1s -0.0083 0.0402 0.0399 -0.0141 0.0107 0.0159 0.0032 -0.0006 -0.0527 0.0014 110 N6 2px -0.0381 0.1991 0.2044 -0.0681 0.0561 0.0816 0.0148 -0.0015 -0.2610 0.0089 111 N6 2px -0.0043 0.1866 0.2468 -0.0724 0.0750 0.0942 0.0079 -0.0003 -0.2885 0.0147 112 N6 2pz -0.0239 0.1383 0.1500 -0.0469 0.0376 0.0544 0.0080 -0.0001 -0.1856 0.0063 113 N6 2pz -0.0257 0.1728 0.1535 -0.0649 0.0439 0.0641 0.0399 -0.0024 -0.2035 0.0025 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2003 -0.1735 -0.1627 -0.1412 -0.1310 -0.1046 -0.0894 Occ. No. 0.9893 1.4322 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0058 -0.0170 -0.0013 0.0002 0.0002 0.0020 -0.0229 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0164 -0.0361 -0.0018 0.0042 0.0003 0.0059 -0.0510 3 FE1 1s -0.0043 -0.0113 -0.0007 -0.0023 -0.0400 -0.0071 -0.0133 0.0015 -0.0024 -0.0479 4 FE1 1s 0.0102 0.0399 -0.0063 -0.0265 0.3599 0.0635 0.1007 -0.0686 0.0791 0.6599 5 FE1 1s 0.0366 0.0083 0.0605 -1.8678 -1.9477 -0.4851 0.3480 0.2876 -3.2481 -0.4768 6 FE1 1s 0.0088 0.0054 0.0028 -0.0820 0.6114 0.0449 -0.9228 -0.1170 -3.3630 -2.1908 7 FE1 2px 0.0018 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0006 8 FE1 2px 0.0130 -0.0022 -0.0015 0.0006 -0.0006 0.0123 -0.0009 -0.0145 0.0029 0.0044 9 FE1 2px -0.0021 -0.0006 -0.0018 0.0011 0.0041 -0.0105 -0.0022 0.0006 0.0031 0.0072 10 FE1 2px -0.0292 -0.0014 0.0419 -0.0094 -0.0468 0.2796 0.0063 -0.0797 -0.0064 -0.0726 11 FE1 2px 0.0310 -0.0036 -0.0127 -0.0502 0.0005 0.1947 -0.3291 2.1988 0.0305 -0.0980 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0005 -0.0003 0.0032 0.0003 -0.0027 0.0003 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0080 -0.0040 -0.0019 0.0230 0.0025 -0.0195 0.0021 14 FE1 2pz 0.0001 0.0019 0.0006 -0.0101 0.0165 0.0024 -0.0109 -0.0023 0.0002 0.0256 15 FE1 2pz -0.0044 -0.0443 -0.0005 0.0380 -0.1924 -0.0396 0.1948 0.0683 -0.1240 -0.3383 16 FE1 2pz -0.0187 -0.0146 -0.0131 0.6186 0.7742 0.2104 -1.1853 -0.2417 2.4765 1.4217 17 FE1 3d0 -0.0301 0.0570 0.0070 -0.0006 -0.0208 -0.0045 0.0234 0.0039 -0.0185 -0.0286 18 FE1 3d0 -0.0030 0.0321 0.0040 0.0136 -0.0033 -0.0043 0.0109 0.0018 0.0085 -0.0162 19 FE1 3d0 -0.0179 0.0173 -0.0094 0.1152 0.1458 0.0688 0.0612 -0.0249 -0.0307 0.0839 20 FE1 3d1+ -0.6494 -0.0260 -0.0142 -0.0004 0.0030 -0.0091 -0.0070 -0.0194 0.0062 0.0059 21 FE1 3d1+ -0.2049 -0.0104 -0.0067 -0.0002 0.0026 -0.0176 -0.0060 0.0038 0.0037 0.0029 22 FE1 3d1+ 0.0805 0.0043 -0.0503 0.0086 0.0260 -0.0494 0.1027 -0.3678 -0.0340 0.0919 23 FE1 3d2+ 0.1493 0.0000 -0.0242 -0.0006 -0.0031 0.0156 0.0059 -0.0013 -0.0048 -0.0022 24 FE1 3d2+ 0.0402 -0.0008 -0.0008 -0.0014 -0.0061 0.0058 0.0003 -0.0103 -0.0015 -0.0122 25 FE1 3d2+ -0.0310 0.0042 -0.0432 0.0048 0.0456 0.0897 0.0100 0.2015 -0.0075 0.1537 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0001 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0016 0.0014 -0.0019 0.0174 -0.0143 0.0000 -0.0113 0.0010 0.0173 -0.0336 31 FE2 1s 0.0032 0.0021 -0.0040 0.0432 -0.0319 -0.0006 -0.0217 0.0026 0.0393 -0.0794 32 FE2 1s 0.0028 0.0076 -0.0027 0.0240 -0.0320 0.0021 -0.0400 0.0006 0.0389 -0.0640 33 FE2 1s -0.0102 -0.0500 0.0149 -0.2676 0.1678 0.0055 0.1364 -0.0180 -0.3034 0.4682 34 FE2 1s -0.0418 -0.0075 -0.0606 1.5752 1.5499 0.4827 -1.1721 -0.3183 2.5455 2.7529 35 FE2 1s -0.0058 -0.0040 -0.0040 -0.4877 0.2178 0.0195 1.2319 0.1051 3.8590 0.5772 36 FE2 2px 0.0002 -0.0003 0.0020 -0.0002 -0.0006 0.0037 -0.0002 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0018 -0.0023 0.0149 -0.0014 -0.0046 0.0271 -0.0012 -0.0002 -0.0025 -0.0006 38 FE2 2px -0.0001 0.0004 -0.0106 -0.0020 -0.0013 -0.0034 -0.0048 0.0117 -0.0007 0.0001 39 FE2 2px 0.0233 0.0087 -0.0355 0.0371 0.0220 0.1183 0.0953 -0.2260 0.0136 -0.0223 40 FE2 2px -0.0114 -0.0042 0.0745 -0.0308 0.0442 -1.7468 0.0008 -1.3004 0.0006 0.0498 41 FE2 2pz -0.0001 -0.0005 0.0000 -0.0021 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz -0.0009 -0.0039 -0.0002 -0.0154 -0.0158 -0.0018 -0.0080 -0.0023 -0.0046 -0.0040 43 FE2 2pz 0.0021 0.0053 0.0006 0.0318 0.0004 -0.0022 0.0139 0.0008 0.0196 -0.0293 44 FE2 2pz -0.0108 -0.0471 -0.0044 -0.3531 -0.0958 0.0288 -0.2779 0.0000 -0.1556 0.2575 45 FE2 2pz -0.0088 -0.0051 -0.0129 1.3743 1.3244 0.1075 0.8106 0.0232 1.8274 0.7615 46 FE2 3d0 -0.2885 -0.7612 -0.0749 0.0196 0.0173 -0.0008 0.0188 0.0001 0.0201 0.0073 47 FE2 3d0 -0.0723 -0.2089 -0.0192 0.0001 -0.0020 0.0005 0.0142 -0.0029 0.0001 0.0065 48 FE2 3d0 0.0127 -0.0131 0.0291 -0.1531 -0.1103 -0.0661 0.0158 0.1141 -0.2219 -0.1274 49 FE2 3d1+ 0.2227 -0.2771 0.7871 0.0029 0.0029 -0.0190 0.0027 -0.0210 0.0042 0.0004 50 FE2 3d1+ 0.0554 -0.0723 0.1532 -0.0001 -0.0015 0.0123 0.0006 -0.0044 -0.0002 -0.0039 51 FE2 3d1+ 0.0274 0.0110 -0.1211 -0.0190 -0.0013 -0.2607 0.0373 -0.2388 -0.0352 -0.0073 52 FE2 3d2+ -0.4678 0.3732 0.4298 0.0003 -0.0013 0.0109 0.0004 -0.0047 -0.0015 0.0055 53 FE2 3d2+ -0.1035 0.0958 0.0772 -0.0033 -0.0051 0.0111 -0.0007 0.0073 -0.0037 -0.0055 54 FE2 3d2+ -0.0128 -0.0025 -0.0458 0.0284 0.0418 -0.1527 0.0022 -0.1669 0.0346 0.0839 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0009 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 -0.0001 -0.0006 -0.0001 0.0001 -0.0004 59 H1 1s 0.0148 -0.0111 0.0262 -0.0069 0.0191 -0.0030 0.0180 0.0096 -0.0207 0.0328 60 H1 1s 0.0268 -0.0056 0.0423 0.0387 -0.0572 -0.0655 -0.0404 0.0027 0.0853 -0.1448 61 H23 1s -0.0247 -0.0144 -0.0286 -0.0149 0.0327 0.0038 0.0327 -0.0054 -0.0370 0.0697 62 H23 1s -0.0295 -0.0015 -0.0433 0.1009 -0.0700 0.0380 -0.0084 -0.0045 0.1590 -0.3031 63 O1 1s 0.0266 -0.0049 0.0429 -0.0214 0.0451 -0.0309 0.0279 0.0257 -0.0271 0.0492 64 O1 1s -0.0416 0.0063 -0.0526 0.0744 -0.1459 0.1681 -0.0711 -0.1167 0.0999 -0.1993 65 O1 2px 0.0287 -0.0206 0.0678 0.0171 -0.0285 0.0474 -0.0056 -0.0442 0.0171 -0.0096 66 O1 2px 0.0362 -0.0224 0.0663 -0.0109 -0.0328 0.0982 -0.0327 -0.0829 0.0114 0.0113 67 O1 2px 0.0057 -0.0012 -0.0066 -0.1453 0.1926 0.3694 0.1430 -0.0814 -0.2802 0.4861 68 O1 2pz -0.0475 0.0440 0.1121 -0.0204 0.0001 -0.0420 0.0321 -0.0443 -0.0080 0.0253 69 O1 2pz -0.0506 0.0401 0.0950 -0.0294 0.0091 -0.0592 0.0541 -0.0557 -0.0211 0.0537 70 O1 2pz -0.0518 0.0136 0.0484 0.2184 0.1507 -0.1793 -0.0966 -0.5098 0.2440 0.0220 71 O1 3d0 -0.0010 0.0006 -0.0021 -0.0007 0.0007 -0.0036 -0.0018 0.0019 0.0008 0.0003 72 O1 3d1+ -0.0025 0.0003 0.0020 0.0011 0.0011 0.0009 -0.0006 0.0012 0.0007 0.0002 73 O1 3d2+ 0.0018 -0.0009 0.0020 0.0012 -0.0023 0.0030 -0.0009 -0.0022 0.0006 -0.0008 74 O23 1s -0.0319 -0.0066 -0.0429 -0.0406 0.0788 0.0339 0.0579 -0.0189 -0.0489 0.1093 75 O23 1s 0.0534 0.0205 0.0531 0.1416 -0.2317 -0.1734 -0.2021 0.0961 0.2104 -0.3889 76 O23 2px -0.0517 0.0611 0.0230 -0.0137 0.0034 0.0848 0.0123 -0.0631 -0.0094 -0.0117 77 O23 2px -0.0455 0.0613 0.0173 0.0123 -0.0026 0.0476 0.0318 -0.0422 0.0017 -0.0575 78 O23 2px -0.0376 0.0179 -0.0811 0.2470 -0.0476 0.5997 0.2047 -0.2788 0.2168 -0.2607 79 O23 2py 0.0849 -0.0051 0.0693 -0.0234 0.0448 0.0114 0.0301 -0.0073 -0.0277 0.0535 80 O23 2py 0.0966 0.0006 0.0670 0.0295 0.0392 0.0714 0.1086 -0.0509 -0.0189 0.0093 81 O23 2py 0.0396 0.0021 0.0306 0.2667 -0.3562 -0.0084 -0.0431 0.0530 0.3874 -1.2783 82 O23 2pz 0.0798 0.0584 -0.0991 -0.0430 -0.0066 0.0340 0.0614 0.0466 -0.0280 0.0493 83 O23 2pz 0.0774 0.0501 -0.0842 -0.0652 0.0017 0.0395 0.0866 0.0551 -0.0496 0.0979 84 O23 2pz 0.0245 0.0311 -0.0998 0.3383 0.2119 0.5143 -0.2877 0.3263 0.3638 0.0380 85 O23 3d2- -0.0013 -0.0012 -0.0019 0.0017 -0.0029 -0.0040 -0.0025 0.0024 0.0009 -0.0018 86 O23 3d1- -0.0026 -0.0012 0.0016 -0.0018 -0.0020 -0.0001 -0.0005 0.0003 -0.0002 -0.0001 87 O23 3d0 0.0014 0.0003 0.0021 -0.0011 0.0003 0.0039 -0.0027 -0.0025 0.0013 0.0012 88 O23 3d1+ -0.0008 -0.0003 0.0008 -0.0012 -0.0011 0.0012 0.0002 0.0028 -0.0007 -0.0004 89 O23 3d2+ 0.0023 0.0001 0.0007 -0.0010 0.0020 -0.0005 0.0013 0.0005 -0.0007 -0.0001 90 N12 1s 0.0074 -0.0031 -0.0017 0.0082 -0.0291 0.0030 0.0254 -0.0044 -0.0118 -0.0354 91 N12 2px -0.0266 0.0066 0.0040 -0.0097 0.0195 -0.0190 0.0042 0.0619 -0.0092 0.0256 92 N12 2px -0.0584 0.0055 0.0170 0.0053 -0.0108 -0.0014 0.0617 -0.0123 -0.0499 -0.0241 93 N12 2py -0.0372 0.0119 0.0050 -0.0158 0.0289 -0.0003 0.0251 -0.0391 -0.0181 0.0669 94 N12 2py -0.0677 0.0127 -0.0082 0.0142 0.0186 0.0248 0.1576 -0.1383 -0.1077 0.1334 95 N12 2pz -0.0327 0.0103 0.0041 -0.0049 0.0398 0.0071 -0.0694 -0.0245 0.0730 0.0955 96 N12 2pz -0.0561 0.0127 0.0137 -0.0124 0.0092 0.0017 -0.0246 -0.0800 0.0689 0.0857 97 N3 1s -0.0099 -0.0008 0.0011 0.0041 -0.0120 -0.0079 0.0067 0.0095 -0.0029 -0.0157 98 N3 2px -0.0224 -0.0011 0.0026 0.0067 0.0017 -0.0073 -0.0361 0.0006 0.0324 0.0164 99 N3 2px -0.0535 -0.0008 0.0031 -0.0085 0.0294 0.0148 -0.0882 -0.1518 0.0939 0.0725 100 N3 2pz 0.0624 0.0045 -0.0047 -0.0101 0.0184 0.0140 0.0046 0.0081 0.0044 0.0510 101 N3 2pz 0.1058 0.0069 -0.0145 -0.0240 0.0025 0.0109 0.0484 0.0773 -0.0334 0.0591 102 N45 1s 0.0000 0.0019 0.0199 0.0455 -0.0025 0.0147 0.0074 0.0051 0.0264 -0.0409 103 N45 2px -0.0001 0.0000 -0.0570 -0.0156 0.0329 -0.1025 0.0222 -0.0348 -0.0100 0.0280 104 N45 2px 0.0158 -0.0022 -0.1035 0.0317 0.0661 -0.1106 0.1148 -0.0358 0.0046 -0.0279 105 N45 2py 0.0037 -0.0076 -0.0971 -0.0286 0.0405 0.0486 0.0380 0.0447 -0.0444 0.1052 106 N45 2py 0.0003 -0.0073 -0.0999 0.0701 0.1080 0.1407 0.1671 0.1455 -0.0373 0.1842 107 N45 2pz 0.0011 0.0104 0.0811 0.0979 0.0420 -0.0016 0.0770 0.0200 0.1111 -0.0558 108 N45 2pz -0.0056 -0.0001 0.1219 0.0421 -0.0597 -0.0363 -0.0198 0.0806 0.1847 -0.2423 109 N6 1s 0.0017 0.0028 -0.0203 0.0234 0.0016 -0.0155 0.0038 0.0003 0.0151 -0.0195 110 N6 2px 0.0089 0.0111 -0.1126 0.0160 -0.0228 -0.0081 -0.0247 0.0183 0.0229 -0.0488 111 N6 2px 0.0101 0.0161 -0.1576 -0.0200 -0.0539 0.1043 -0.0989 0.0537 0.0352 -0.0578 112 N6 2pz 0.0061 0.0128 -0.0799 0.0509 0.0247 0.0018 0.0473 -0.0007 0.0577 -0.0386 113 N6 2pz 0.0138 0.0099 -0.1087 0.0325 -0.0065 0.0377 0.0452 0.0080 0.0888 -0.1223 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0784 -0.0564 -0.0429 -0.0329 -0.0261 -0.0174 -0.0034 0.0097 0.0141 0.0335 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 -0.0017 -0.0003 -0.0012 0.0056 -0.0078 0.0014 0.0199 0.0112 0.0011 2 FE1 1s 0.0053 -0.0035 0.0018 0.0004 0.0109 -0.0167 0.0005 0.0398 0.0035 0.0106 3 FE1 1s 0.0071 -0.0047 -0.0105 -0.0149 0.0167 -0.0182 0.0119 0.0641 0.1083 -0.0300 4 FE1 1s -0.1380 -0.0081 0.3390 0.1750 0.4273 -0.1550 0.5099 0.0937 -2.2062 0.6058 5 FE1 1s -0.2786 0.4883 3.8276 0.0717 -2.9077 0.4040 0.3401 -5.0994 0.5389 -2.3041 6 FE1 1s 0.1812 0.3982 1.8888 0.3405 -0.6227 0.2427 -0.3024 -1.9429 -0.3865 -0.5254 7 FE1 2px 0.0023 0.0005 0.0006 -0.0011 -0.0007 0.0024 -0.0014 0.0003 -0.0005 -0.0016 8 FE1 2px 0.0164 0.0037 0.0042 -0.0082 -0.0054 0.0171 -0.0102 0.0023 -0.0039 -0.0115 9 FE1 2px 0.0191 -0.0005 0.0035 -0.0166 0.0041 0.0040 0.0032 -0.0131 -0.0031 0.0057 10 FE1 2px -0.4953 -0.1944 -0.0433 0.3780 -0.0099 0.1972 -0.0812 0.0451 -0.0019 -0.0300 11 FE1 2px 0.0507 1.1994 -0.0258 0.1349 -0.4065 0.5427 -0.4084 1.0585 -0.1405 -0.9567 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0003 -0.0012 -0.0030 0.0040 0.0069 -0.0058 -0.0005 13 FE1 2pz -0.0049 -0.0057 -0.0008 -0.0019 -0.0087 -0.0217 0.0289 0.0501 -0.0425 -0.0037 14 FE1 2pz -0.0088 -0.0050 0.0047 0.0028 -0.0443 -0.0144 0.0201 -0.0136 0.0130 -0.0122 15 FE1 2pz 0.0871 0.0148 -0.2988 -0.1630 0.3137 0.2165 -0.6879 0.4878 0.4310 0.0839 16 FE1 2pz -0.1646 -0.3892 -1.2297 -0.1787 1.2223 -0.4745 0.8659 3.6906 -0.2828 1.3507 17 FE1 3d0 0.0044 0.0009 0.0085 0.0011 0.0360 -0.0109 0.0557 0.0629 0.0748 0.0211 18 FE1 3d0 0.0031 0.0025 0.0247 0.0029 0.0282 -0.0105 0.0846 0.0167 0.0021 -0.0110 19 FE1 3d0 0.0182 0.0071 -0.3718 0.1903 -0.4955 -0.0028 -0.3650 -0.9683 0.3342 0.0969 20 FE1 3d1+ -0.0156 -0.0277 0.0032 0.0074 -0.0083 0.0670 -0.0044 -0.0099 -0.0057 0.0033 21 FE1 3d1+ 0.0136 0.0027 0.0018 -0.0025 -0.0165 0.0443 -0.0036 0.0031 0.0010 0.0001 22 FE1 3d1+ 0.1519 -0.0111 -0.0205 0.0878 0.2740 -0.2047 0.1966 -0.2860 -0.0797 0.2828 23 FE1 3d2+ 0.0116 0.0172 -0.0016 -0.0069 -0.0161 0.0385 0.0076 0.0268 0.0041 -0.0130 24 FE1 3d2+ -0.0164 -0.0247 0.0042 -0.0134 -0.0253 0.0300 -0.0099 0.0300 0.0122 -0.0207 25 FE1 3d2+ 0.3060 0.5582 -0.0859 0.3876 0.2590 -0.0627 0.2058 -0.1866 -0.1677 0.2605 26 FE1 4f0 0.0002 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0023 -0.0006 0.0005 0.0008 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0001 -0.0002 -0.0007 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0004 0.0002 -0.0015 0.0001 -0.0007 0.0005 0.0006 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0007 -0.0004 -0.0013 0.0003 30 FE2 1s 0.0003 -0.0021 0.0051 0.0055 -0.0398 0.0009 -0.0497 0.0243 0.0385 0.0943 31 FE2 1s 0.0023 -0.0055 0.0050 0.0107 -0.0908 0.0011 -0.0980 0.0479 0.0698 0.1965 32 FE2 1s -0.0066 -0.0024 0.0384 0.0206 -0.0954 0.0046 -0.1790 0.0864 0.1638 0.3001 33 FE2 1s -0.0355 -0.0365 -0.1755 -0.0058 -0.0789 -0.2853 1.9623 -0.7594 -2.1216 -2.1763 34 FE2 1s -0.2266 -0.5764 -3.4652 -0.0961 1.8691 -0.5280 -1.3766 6.0722 2.4061 3.5801 35 FE2 1s 0.1383 -0.3396 -2.0766 -0.3588 1.0903 -0.0735 0.2665 1.6103 0.0575 0.2624 36 FE2 2px 0.0018 0.0000 0.0003 -0.0042 -0.0033 0.0041 -0.0018 0.0041 0.0009 -0.0059 37 FE2 2px 0.0135 0.0002 0.0024 -0.0310 -0.0244 0.0299 -0.0131 0.0303 0.0066 -0.0435 38 FE2 2px 0.0060 0.0059 -0.0015 0.0045 -0.0162 0.0242 -0.0088 0.0208 0.0007 -0.0255 39 FE2 2px -0.3080 -0.3513 0.0249 -0.0256 0.3388 -0.4273 0.2191 -0.5047 -0.0088 0.5941 40 FE2 2px 1.1063 -0.3550 0.2458 -1.5197 -0.4656 -0.4813 -0.2761 0.1133 0.2372 -0.3690 41 FE2 2pz 0.0013 0.0007 -0.0018 -0.0016 0.0109 0.0024 -0.0012 -0.0019 0.0029 -0.0045 42 FE2 2pz 0.0098 0.0052 -0.0130 -0.0116 0.0805 0.0178 -0.0086 -0.0139 0.0214 -0.0330 43 FE2 2pz 0.0087 0.0034 -0.0019 0.0005 0.0149 0.0053 0.0165 -0.0475 -0.0140 -0.0148 44 FE2 2pz -0.1765 -0.1016 0.0731 0.0378 -0.7201 -0.2101 -0.1569 1.1472 -0.1355 0.7002 45 FE2 2pz 0.2086 -0.3015 -2.9145 -0.5387 2.2751 0.1831 -1.0433 2.3685 0.6004 0.7676 46 FE2 3d0 -0.0053 0.0100 0.0751 0.0134 0.0127 -0.0002 0.0213 -0.0168 0.0310 0.0001 47 FE2 3d0 0.0020 0.0076 0.0375 0.0123 0.0674 -0.0065 0.0510 0.0003 -0.0450 -0.0101 48 FE2 3d0 -0.0570 -0.1396 -0.4702 -0.4217 -0.7386 0.1894 -1.2387 1.0950 0.4270 0.2490 49 FE2 3d1+ -0.0039 0.0479 -0.0034 0.0091 0.0020 -0.0098 0.0054 -0.0057 -0.0022 0.0169 50 FE2 3d1+ -0.0336 0.0017 -0.0060 0.0095 -0.0025 0.0071 -0.0005 0.0025 0.0027 -0.0147 51 FE2 3d1+ 0.0564 -0.3022 0.0983 -0.2591 0.0609 -0.0799 -0.1099 0.0607 0.0373 -0.1489 52 FE2 3d2+ 0.0488 -0.0295 0.0069 -0.0113 -0.0007 -0.0081 -0.0070 0.0026 -0.0032 -0.0022 53 FE2 3d2+ -0.0134 -0.0298 0.0074 -0.0050 -0.0001 0.0093 -0.0122 0.0121 0.0036 -0.0123 54 FE2 3d2+ 0.3558 0.3177 -0.0940 0.0833 -0.0410 -0.2040 0.1580 -0.2006 0.0321 0.2081 55 FE2 4f0 -0.0008 0.0004 0.0020 0.0008 0.0003 -0.0003 0.0014 -0.0001 -0.0014 -0.0006 56 FE2 4f1+ -0.0013 0.0005 0.0003 -0.0021 -0.0009 0.0008 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0012 -0.0012 0.0007 -0.0015 -0.0006 0.0005 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0001 -0.0014 0.0003 0.0000 -0.0001 0.0001 -0.0002 -0.0009 0.0007 59 H1 1s -0.0282 -0.0510 -0.0127 -0.0010 -0.0131 0.0156 0.0329 -0.0115 -0.0765 -0.0068 60 H1 1s 0.2817 0.3016 0.0405 -0.1400 -0.1152 -0.1052 0.1141 0.0916 -0.2731 -0.2125 61 H23 1s 0.0064 0.0385 -0.0298 -0.0011 -0.0539 -0.0461 0.0214 0.0094 -0.1327 -0.0577 62 H23 1s -0.2019 -0.2913 0.0630 0.1301 0.1322 0.0537 0.3821 -0.0956 -0.5264 -0.3146 63 O1 1s -0.0433 -0.0420 -0.0006 0.0272 0.0081 -0.0095 0.0551 -0.0269 -0.0291 -0.0002 64 O1 1s 0.0481 0.0370 0.0232 -0.0508 -0.0261 0.0491 -0.1458 0.0964 0.0936 0.0095 65 O1 2px 0.0720 0.1235 0.0230 0.0004 0.0428 -0.0520 0.0074 0.0023 0.0651 -0.0708 66 O1 2px 0.0255 0.1320 0.0243 0.0211 0.0311 -0.0850 -0.0532 0.0015 0.1892 -0.0802 67 O1 2px -1.4488 -1.7199 -0.1576 0.6253 -0.0740 0.3627 0.4138 -0.4407 -0.6696 0.9412 68 O1 2pz -0.0176 0.0150 0.0492 0.0681 0.0826 0.0312 -0.0134 0.0294 -0.0640 -0.0425 69 O1 2pz -0.0153 0.0154 0.0764 0.0827 0.2026 0.0382 -0.0108 0.0439 -0.1202 -0.0264 70 O1 2pz 0.2574 -0.3290 -0.3880 -0.4517 -0.6059 -0.7146 0.5104 -1.0050 0.6417 0.1283 71 O1 3d0 -0.0020 0.0012 0.0001 0.0022 0.0016 -0.0029 0.0006 -0.0030 0.0022 0.0026 72 O1 3d1+ -0.0001 -0.0012 -0.0010 -0.0006 -0.0023 -0.0025 0.0054 -0.0065 -0.0001 -0.0055 73 O1 3d2+ 0.0015 0.0018 -0.0012 -0.0031 -0.0022 -0.0009 0.0011 0.0008 -0.0096 -0.0054 74 O23 1s 0.0144 0.0390 0.0079 -0.0255 -0.0418 -0.0135 0.0501 0.0184 -0.0552 -0.1036 75 O23 1s 0.0488 -0.0212 0.0296 0.0705 0.1240 0.0288 -0.1103 -0.0490 0.1298 0.4254 76 O23 2px -0.0840 0.0298 -0.0209 -0.0931 -0.1117 -0.0560 -0.1119 0.0838 -0.0390 -0.0678 77 O23 2px -0.1124 0.0338 -0.0167 -0.1360 -0.1468 -0.0961 -0.1391 0.1448 -0.1285 -0.1680 78 O23 2px -0.0892 -0.2318 -0.1703 1.4661 1.7168 0.3759 1.2152 -1.6137 0.2766 1.4503 79 O23 2py 0.1030 0.0955 -0.0547 0.0509 -0.0836 -0.0685 -0.0351 0.0210 -0.0958 0.1255 80 O23 2py 0.0873 0.1097 -0.0557 0.0978 0.0037 -0.1131 0.0400 -0.0014 -0.2873 0.1678 81 O23 2py -1.0627 -1.5510 0.3593 -0.2110 1.0453 0.7717 -0.1581 -0.2325 1.1865 -0.8226 82 O23 2pz 0.0118 0.0029 0.1157 -0.0826 0.1513 -0.0291 0.0112 0.0191 -0.0821 -0.0563 83 O23 2pz 0.0088 0.0192 0.1715 -0.1194 0.3190 -0.0105 -0.0048 0.0614 -0.1519 -0.0573 84 O23 2pz -0.1671 0.2853 -0.9939 1.3192 -0.9738 0.1282 0.6511 -0.7872 0.6029 -0.6658 85 O23 3d2- -0.0028 -0.0043 -0.0026 0.0025 -0.0003 -0.0020 0.0040 -0.0027 -0.0153 -0.0043 86 O23 3d1- 0.0016 -0.0033 0.0030 0.0001 0.0051 -0.0021 -0.0106 0.0056 0.0000 0.0141 87 O23 3d0 0.0020 -0.0006 0.0020 -0.0018 -0.0006 0.0047 -0.0011 -0.0005 0.0038 -0.0013 88 O23 3d1+ -0.0033 0.0044 0.0007 -0.0038 0.0017 0.0058 -0.0021 0.0044 0.0013 0.0095 89 O23 3d2+ -0.0029 -0.0022 0.0016 -0.0010 0.0004 -0.0019 -0.0034 0.0019 0.0098 0.0019 90 N12 1s 0.0065 -0.0023 0.0040 0.0024 0.0140 -0.0028 -0.0013 0.0526 -0.0514 0.0117 91 N12 2px -0.0511 -0.0194 -0.0134 -0.0359 0.0272 -0.2321 0.0317 -0.1280 0.0823 0.0766 92 N12 2px -0.2733 -0.2412 -0.0839 -0.1063 0.0027 -0.6313 -0.0396 -0.3632 0.3031 0.2506 93 N12 2py 0.0153 0.0016 -0.0255 0.0414 -0.0536 0.1654 0.1018 -0.0324 0.0838 0.0253 94 N12 2py 0.1305 0.1265 -0.1981 0.2363 -0.0931 0.4824 0.2616 -0.1699 0.2188 0.2636 95 N12 2pz -0.0315 -0.0215 0.0370 -0.0153 0.0093 -0.0251 -0.2114 -0.2106 -0.0617 -0.0848 96 N12 2pz -0.0754 -0.0628 0.1295 -0.0622 0.0780 -0.0511 -0.5567 -0.5577 -0.1473 -0.3957 97 N3 1s 0.0001 0.0012 0.0018 -0.0019 0.0105 -0.0092 0.0034 0.0179 -0.0248 0.0156 98 N3 2px 0.0118 0.0152 0.0135 0.0113 0.0091 0.0864 -0.0343 -0.0980 -0.0302 0.0807 99 N3 2px -0.0065 0.0187 0.0822 0.0771 0.0872 0.2290 0.0078 -0.3183 -0.1012 0.2695 100 N3 2pz 0.0120 0.0334 0.0010 0.0020 -0.0332 0.0728 -0.0543 -0.0878 0.0130 -0.0318 101 N3 2pz 0.0653 0.1157 0.0276 0.0036 -0.0138 0.1983 -0.0992 -0.2211 0.0288 -0.1026 102 N45 1s 0.0021 -0.0126 -0.0021 0.0009 -0.0765 -0.0025 -0.0043 0.0001 -0.0138 0.0200 103 N45 2px -0.1984 0.1527 0.0039 0.2341 0.0692 -0.0384 -0.0232 0.0285 0.0169 -0.1121 104 N45 2px -0.7220 0.3206 0.0092 0.6602 0.1781 -0.0870 -0.1587 0.0743 0.0565 -0.4158 105 N45 2py 0.1184 -0.1219 0.1035 0.0406 0.0866 -0.0104 0.0202 0.0100 0.0058 -0.1264 106 N45 2py 0.4615 -0.2802 0.2202 0.0460 0.1199 -0.0658 0.0425 -0.1073 -0.0058 -0.3442 107 N45 2pz 0.0728 -0.0658 0.2515 0.1438 -0.2107 -0.0669 -0.0485 0.0440 0.0643 0.0280 108 N45 2pz 0.1372 -0.2565 0.6373 0.4062 -1.4166 -0.1869 -0.6074 0.5799 0.4795 0.0835 109 N6 1s -0.0021 0.0053 -0.0020 0.0118 -0.0269 -0.0111 0.0067 -0.0138 -0.0151 0.0353 110 N6 2px 0.0177 -0.0449 -0.0582 0.1691 -0.0340 -0.0435 -0.0480 0.0012 0.0032 0.0524 111 N6 2px 0.0433 -0.1077 -0.1527 0.5721 0.0072 -0.2371 -0.0385 -0.0629 -0.0038 0.3692 112 N6 2pz -0.1052 0.0803 0.1228 -0.0859 -0.0761 0.0346 0.0539 -0.0281 0.0060 0.0974 113 N6 2pz -0.3179 0.2005 0.3261 -0.3233 -0.4608 0.0746 0.0346 0.0115 0.0835 0.5067 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0508 0.0761 0.0908 0.1127 0.1256 0.1581 0.1634 0.1986 0.2046 0.2179 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0306 -0.0035 -0.0576 -0.0057 0.0826 -0.0360 0.0274 -0.0020 0.0111 -0.0077 2 FE1 1s -0.0586 -0.0071 -0.1108 -0.0015 0.1645 -0.0447 0.0420 0.0083 0.0133 -0.0128 3 FE1 1s -0.1043 -0.0134 -0.2050 -0.0646 0.2658 -0.2413 0.1481 -0.0577 0.0730 -0.0362 4 FE1 1s 0.8166 0.5784 1.6825 1.4099 -0.1564 3.0831 -1.6309 0.0724 -0.2416 0.1363 5 FE1 1s -1.7057 4.2072 5.7354 5.1282 5.7582 -5.9773 3.7144 4.9632 1.7807 -2.0529 6 FE1 1s -0.2005 0.4905 0.5783 0.5508 0.3372 -0.4278 0.3215 0.3521 -0.0472 -0.0875 7 FE1 2px 0.0021 0.0044 -0.0027 0.0025 0.0007 -0.0077 -0.0133 -0.0047 -0.0062 -0.0005 8 FE1 2px 0.0151 0.0320 -0.0196 0.0178 0.0049 -0.0562 -0.0965 -0.0345 -0.0448 -0.0034 9 FE1 2px 0.0168 0.0308 -0.0299 0.0253 -0.0023 -0.0416 -0.0741 -0.0285 -0.0492 -0.0190 10 FE1 2px -0.2504 -0.7832 0.6434 -0.3608 0.1506 0.5058 0.9960 0.3439 0.8190 0.2994 11 FE1 2px -0.6030 0.4186 0.7552 -0.6253 0.3261 -0.4139 -0.8488 0.1182 -0.0810 -0.5715 12 FE1 2pz -0.0009 -0.0003 -0.0027 -0.0023 -0.0006 -0.0119 0.0080 0.0009 -0.0013 -0.0001 13 FE1 2pz -0.0065 -0.0022 -0.0195 -0.0168 -0.0048 -0.0864 0.0581 0.0061 -0.0095 -0.0006 14 FE1 2pz -0.0227 0.0152 0.0026 0.0106 0.0234 -0.0887 0.0582 0.0402 -0.0272 -0.0036 15 FE1 2pz 0.2901 -0.6224 -0.1915 -0.8499 -1.7299 0.9390 -0.8471 -0.7084 0.5749 0.1818 16 FE1 2pz 0.7810 -1.4150 -1.7171 -1.5567 -1.2608 1.3955 -0.9399 -1.4302 -0.1587 0.4162 17 FE1 3d0 -0.0071 0.0182 0.0209 0.0279 0.0547 0.0393 -0.0157 -0.0765 0.0544 -0.0107 18 FE1 3d0 0.0075 0.0495 0.0711 0.0550 0.0487 0.0301 -0.0092 -0.1113 0.0661 -0.0092 19 FE1 3d0 -0.3836 -0.1494 -0.8796 -0.0451 0.4256 -0.3075 0.3763 2.7093 -2.1917 0.1694 20 FE1 3d1+ 0.0210 0.0019 -0.0006 -0.0069 0.0019 -0.0343 -0.0445 -0.0074 -0.0030 -0.0356 21 FE1 3d1+ 0.0222 0.0124 0.0028 -0.0289 0.0050 0.0055 0.0280 0.0106 0.0440 -0.0268 22 FE1 3d1+ -0.2670 -0.1175 -0.0139 0.1133 -0.0908 0.1632 0.0633 -0.0329 -0.1471 -0.3002 23 FE1 3d2+ 0.0085 0.0182 -0.0013 0.0000 -0.0008 0.0105 0.0287 0.0186 0.0443 0.0013 24 FE1 3d2+ 0.0272 0.0131 -0.0030 0.0156 0.0025 -0.0236 -0.0050 0.0130 0.0356 0.0498 25 FE1 3d2+ -0.5458 -0.1869 0.0774 -0.1016 -0.0536 0.0593 -0.3287 -0.0692 -0.6335 -0.1662 26 FE1 4f0 -0.0011 0.0010 -0.0002 0.0011 0.0019 0.0008 0.0005 0.0017 -0.0009 -0.0001 27 FE1 4f1+ -0.0021 0.0005 -0.0001 0.0005 -0.0012 0.0002 -0.0003 -0.0003 0.0002 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0003 -0.0004 0.0002 0.0003 0.0009 0.0009 0.0011 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0005 0.0016 0.0017 -0.0012 -0.0008 0.0007 -0.0001 30 FE2 1s -0.0148 0.0196 0.0194 0.0292 0.0088 0.0153 -0.0041 -0.0185 -0.0073 0.0038 31 FE2 1s -0.0327 0.0396 0.0412 0.0666 0.0290 0.0464 -0.0192 -0.0446 -0.0062 0.0086 32 FE2 1s -0.0399 0.0685 0.0604 0.0697 -0.0209 -0.0193 0.0369 -0.0357 -0.0673 0.0115 33 FE2 1s 0.2888 -0.3198 -0.3075 0.0276 1.2313 1.7481 -1.2609 -0.8599 1.5633 -0.1784 34 FE2 1s 0.7568 -4.3026 -6.7005 -5.6250 -5.3924 4.1416 -2.6518 -4.3723 -2.2354 2.0238 35 FE2 1s 0.3899 -0.4878 -0.4092 -0.6024 -0.6711 0.2943 -0.2250 -0.5603 0.0294 0.1124 36 FE2 2px 0.0011 -0.0106 -0.0016 0.0161 -0.0016 -0.0013 0.0003 -0.0035 -0.0028 -0.0029 37 FE2 2px 0.0083 -0.0779 -0.0118 0.1190 -0.0121 -0.0097 0.0024 -0.0256 -0.0211 -0.0218 38 FE2 2px -0.0117 -0.0542 -0.0092 0.0674 -0.0153 -0.0072 -0.0072 -0.0125 -0.0107 -0.0420 39 FE2 2px 0.2966 1.2739 -0.0938 -1.2915 0.1857 0.1582 0.0357 0.1978 0.1453 0.7694 40 FE2 2px 0.9897 0.0749 -0.3789 0.4955 -0.0284 0.4805 0.8462 -0.0237 -0.0257 -0.0368 41 FE2 2pz -0.0006 -0.0003 -0.0012 0.0036 0.0114 0.0091 -0.0059 0.0048 0.0039 -0.0025 42 FE2 2pz -0.0046 -0.0020 -0.0089 0.0268 0.0840 0.0678 -0.0437 0.0357 0.0289 -0.0189 43 FE2 2pz -0.0080 0.0352 0.0375 0.0574 0.0707 0.0273 -0.0086 0.0210 -0.0001 -0.0098 44 FE2 2pz 0.2155 -0.5665 -0.4836 -0.9111 -1.3327 0.2766 -0.3560 -1.5562 0.6730 0.2553 45 FE2 2pz 0.5523 -1.4066 -1.7986 -1.7941 -1.8316 1.1614 -0.8001 -1.3141 -0.3991 0.5081 46 FE2 3d0 -0.0086 0.0227 0.0082 0.0214 0.0463 0.0118 0.0066 -0.0507 -0.0021 0.0013 47 FE2 3d0 0.0191 0.0261 0.0214 0.0221 0.0142 0.0469 -0.0130 -0.0543 0.0060 0.0013 48 FE2 3d0 0.0299 -1.0840 -0.5105 -1.0530 -1.3036 -0.3465 -0.4437 0.6822 1.0961 -0.1172 49 FE2 3d1+ -0.0142 0.0122 0.0181 -0.0402 0.0162 0.0073 -0.0053 -0.0202 -0.0465 0.0294 50 FE2 3d1+ -0.0001 -0.0368 -0.0177 0.0418 -0.0058 0.0058 -0.0039 -0.0245 -0.0508 0.0056 51 FE2 3d1+ 0.3540 0.2419 0.0899 0.1582 0.0404 -0.3412 -0.1214 0.6015 1.3257 0.4250 52 FE2 3d2+ 0.0021 0.0231 0.0116 -0.0097 0.0006 -0.0278 -0.0253 0.0297 0.0837 -0.0234 53 FE2 3d2+ 0.0200 0.0077 -0.0079 0.0313 -0.0107 -0.0339 -0.0314 0.0270 0.0574 0.0325 54 FE2 3d2+ -0.1161 -0.3755 -0.1944 -0.1080 0.0581 0.7982 0.8268 -0.7265 -1.8911 0.4397 55 FE2 4f0 0.0006 0.0005 0.0008 0.0011 -0.0003 -0.0005 0.0008 0.0006 -0.0013 0.0003 56 FE2 4f1+ -0.0001 0.0001 -0.0010 0.0015 -0.0010 0.0001 0.0001 -0.0003 0.0003 -0.0038 57 FE2 4f2+ -0.0001 -0.0008 -0.0011 0.0012 -0.0007 0.0003 -0.0003 -0.0006 -0.0011 -0.0027 58 FE2 4f3+ 0.0002 0.0010 0.0007 0.0018 0.0020 0.0019 -0.0013 -0.0002 0.0012 -0.0004 59 H1 1s -0.0065 0.0028 -0.0046 -0.0250 -0.0913 -0.0266 0.0336 0.0352 -0.0059 -0.1549 60 H1 1s 0.0614 0.0165 0.0475 -0.2741 -0.8639 -0.2649 0.5476 0.1603 -0.2085 -2.1499 61 H23 1s 0.0624 -0.0263 0.0335 -0.0397 -0.1122 -0.0836 0.0224 0.0524 -0.0623 0.1729 62 H23 1s 0.4243 -0.1054 0.3611 -0.2723 -0.9615 -1.1206 0.2850 0.2192 -0.4051 2.2129 63 O1 1s 0.0091 0.0032 0.0237 -0.0445 -0.0788 -0.0186 0.0565 -0.0035 0.0191 -0.0205 64 O1 1s 0.0106 -0.0813 -0.1641 0.4842 0.4332 0.1599 -0.5944 -0.0802 -0.0330 0.1736 65 O1 2px 0.0494 0.0116 0.0483 -0.0406 0.0000 -0.0170 -0.0065 -0.0012 0.0426 0.2221 66 O1 2px 0.0859 -0.0132 0.0588 -0.1277 0.0808 -0.0463 -0.0110 0.1099 0.1452 0.7193 67 O1 2px -0.2421 -0.2636 -0.4500 0.5164 0.7138 0.4867 -0.9173 0.2352 0.5415 1.7563 68 O1 2pz -0.0578 -0.0053 0.0436 -0.0766 0.0773 -0.0833 -0.0239 0.0231 -0.0323 0.0017 69 O1 2pz -0.1019 0.0047 0.1892 -0.1386 0.1646 -0.1920 -0.0597 0.0720 -0.0858 0.0231 70 O1 2pz 0.9872 0.8932 -2.9708 -0.4346 -0.6876 1.4706 0.4409 -0.7485 -1.6819 0.8712 71 O1 3d0 -0.0001 -0.0007 0.0013 -0.0018 0.0082 0.0145 -0.0013 -0.0037 -0.0057 0.0064 72 O1 3d1+ 0.0014 0.0068 -0.0138 -0.0049 0.0030 -0.0036 -0.0008 -0.0020 0.0000 -0.0003 73 O1 3d2+ 0.0018 -0.0009 -0.0002 -0.0023 -0.0082 0.0022 -0.0018 0.0054 -0.0054 -0.0155 74 O23 1s 0.0592 0.0011 0.0636 -0.0064 -0.1221 -0.0948 0.0131 -0.0685 -0.0389 0.0349 75 O23 1s -0.2356 0.0509 -0.1574 -0.0894 0.8010 1.0082 -0.1258 0.3128 0.2920 -0.2713 76 O23 2px 0.0639 0.0058 0.0360 -0.0115 0.1119 0.0339 -0.0243 -0.0534 -0.1796 0.0545 77 O23 2px 0.1768 0.0384 0.1659 -0.0797 0.2014 0.1223 0.0125 -0.1833 -0.4162 0.1780 78 O23 2px -1.3853 -0.8614 -0.6160 0.7456 -1.3970 -0.8403 0.3075 -0.9046 -1.3962 1.4130 79 O23 2py -0.0155 0.0195 -0.0232 0.0129 0.0731 -0.0156 0.0025 0.1066 0.1365 0.2044 80 O23 2py 0.0674 0.1189 0.1033 0.0535 0.0958 -0.0875 0.0101 0.1352 0.4446 0.6823 81 O23 2py 0.7534 0.5613 0.6875 -0.5892 -0.9393 -1.8252 0.6563 -0.1575 0.7836 1.3252 82 O23 2pz 0.0591 0.0081 -0.1127 0.0749 0.0568 -0.0570 0.1389 0.0771 -0.0092 -0.0264 83 O23 2pz 0.1582 0.1010 -0.1309 0.2238 0.0613 -0.1048 0.3019 0.2088 -0.0548 -0.0711 84 O23 2pz -1.7098 -2.3850 -1.3570 -1.8476 -0.1377 0.9246 -1.5004 -0.6461 -1.1953 0.4101 85 O23 3d2- 0.0072 -0.0028 0.0027 -0.0113 -0.0103 0.0030 0.0015 0.0198 0.0078 0.0157 86 O23 3d1- 0.0064 0.0133 0.0078 0.0024 -0.0108 0.0023 -0.0117 0.0037 -0.0007 -0.0020 87 O23 3d0 -0.0002 0.0017 -0.0006 0.0102 0.0121 0.0136 -0.0158 -0.0021 0.0151 -0.0092 88 O23 3d1+ 0.0064 0.0003 0.0029 0.0081 -0.0067 0.0094 0.0080 0.0010 -0.0065 0.0019 89 O23 3d2+ 0.0004 0.0081 0.0042 -0.0091 0.0097 0.0029 0.0096 0.0015 0.0184 -0.0087 90 N12 1s 0.0009 -0.0100 -0.0532 -0.0229 0.0324 -0.0478 -0.0296 -0.0301 -0.0157 0.0017 91 N12 2px 0.1362 -0.1980 0.1149 0.0461 -0.0007 -0.0460 -0.0806 0.0288 0.0073 -0.0451 92 N12 2px 0.5452 -0.8873 0.4503 0.1270 -0.0745 -0.0406 -0.3250 0.5023 0.1446 -0.1569 93 N12 2py 0.0994 0.0640 0.0617 -0.0078 -0.0586 0.0848 -0.0203 0.0687 -0.0730 0.0372 94 N12 2py 0.2002 0.0633 0.1330 -0.1724 -0.4467 0.9668 0.0714 0.9229 -0.6031 0.0902 95 N12 2pz -0.1214 0.0534 -0.0019 0.0456 -0.1243 0.0540 0.0036 -0.1556 0.0473 0.0811 96 N12 2pz -0.3332 0.1705 0.1639 0.0887 -0.7923 0.8122 0.1060 -1.4555 1.0295 0.3298 97 N3 1s -0.0036 -0.0185 -0.0272 -0.0068 0.0086 0.0170 0.0561 -0.0010 0.0166 0.0031 98 N3 2px 0.1542 -0.0867 -0.0296 -0.0458 0.0689 -0.0559 0.0068 -0.0497 0.0266 -0.0119 99 N3 2px 0.4680 -0.3864 0.0363 -0.2165 0.4365 -0.2480 0.4865 -0.4865 0.5360 -0.1667 100 N3 2pz 0.0750 0.0012 0.0741 -0.0396 -0.0082 0.0086 -0.0503 -0.0895 0.0319 -0.0618 101 N3 2pz 0.2586 0.0145 0.2876 -0.1176 -0.1499 0.0022 -0.6641 -0.7200 0.1593 -0.1649 102 N45 1s 0.0112 0.0037 0.0285 0.0644 -0.0007 -0.0167 0.0385 -0.0146 -0.0020 0.0160 103 N45 2px 0.1011 0.0481 -0.1336 0.0232 -0.0465 -0.0108 -0.0549 0.0623 0.0934 -0.0468 104 N45 2px 0.4522 0.3910 -0.5793 0.1941 -0.1982 -0.2756 -0.5300 0.7320 1.1515 -0.3646 105 N45 2py 0.0067 -0.0918 -0.0190 -0.1405 0.0150 0.0511 -0.0187 0.0394 -0.0001 0.0231 106 N45 2py -0.1941 -0.3936 -0.0282 -0.9236 0.2554 0.4944 -0.0652 0.2785 -0.5587 0.0305 107 N45 2pz 0.0402 -0.0145 -0.0569 -0.0087 -0.0258 0.0553 -0.0065 0.0245 -0.0421 -0.0408 108 N45 2pz 0.2041 -0.7576 -0.6983 -0.3100 -0.7125 0.2546 -0.0386 0.0775 -0.1346 -0.0784 109 N6 1s -0.0192 0.0361 0.0270 -0.0273 0.0028 -0.0179 -0.0112 -0.0046 0.0021 -0.0145 110 N6 2px 0.0218 0.0683 0.0357 0.0095 0.0160 -0.0075 0.0254 -0.0227 -0.0393 0.0259 111 N6 2px 0.0659 0.5173 0.1888 -0.2934 0.0503 0.0116 0.1774 -0.4020 -0.3744 0.0120 112 N6 2pz -0.0941 -0.0417 -0.0155 -0.0236 -0.0292 -0.0126 -0.0509 0.0403 0.0272 0.0663 113 N6 2pz -0.3997 -0.1723 -0.1332 -0.5979 -0.3458 -0.1973 -0.4350 0.3277 0.5624 0.1516 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2655 0.2806 0.3070 0.3499 0.3780 0.3847 0.6507 0.7142 0.7881 0.7996 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0030 0.0023 0.0169 -0.0124 0.0805 0.0575 0.0333 -0.0042 0.0000 -0.0091 2 FE1 1s -0.0016 -0.0010 0.0362 -0.0214 0.1451 0.1030 0.0994 -0.0117 -0.0105 -0.0081 3 FE1 1s -0.0291 0.0320 0.0493 -0.0594 0.3610 0.2597 -0.0078 -0.0024 0.0504 -0.0803 4 FE1 1s 0.3887 -0.3774 0.1028 0.3833 -2.1987 -2.2873 0.3839 0.0011 -1.0135 -0.0896 5 FE1 1s -2.0145 3.3085 0.8355 1.8638 -6.9477 11.0862 2.0790 -0.3373 4.2808 1.4802 6 FE1 1s -0.0525 0.1906 -0.3104 0.1769 -0.5102 0.6256 -0.0582 -0.0389 0.0350 -0.0333 7 FE1 2px 0.0010 -0.0007 0.0002 -0.0177 -0.0038 0.0031 0.0023 0.0035 -0.0110 0.0103 8 FE1 2px 0.0069 -0.0051 0.0013 -0.1299 -0.0278 0.0231 0.0170 0.0259 -0.0821 0.0770 9 FE1 2px 0.0335 -0.0016 0.0035 -0.1412 -0.0303 0.0158 -0.0083 -0.0151 0.0485 -0.0509 10 FE1 2px -1.0760 -0.6429 -0.1173 2.2371 0.5038 -0.2512 0.0834 0.3646 -0.1866 0.2075 11 FE1 2px 0.1313 0.4419 -0.0521 1.0436 0.3422 -0.4812 -0.1264 -0.3220 0.3323 -0.3117 12 FE1 2pz -0.0015 0.0012 -0.0034 0.0025 -0.0170 -0.0002 0.0125 -0.0014 -0.0114 -0.0027 13 FE1 2pz -0.0106 0.0091 -0.0252 0.0179 -0.1244 -0.0013 0.0933 -0.0107 -0.0852 -0.0204 14 FE1 2pz -0.0095 0.0088 -0.0399 0.0301 -0.1633 -0.0569 -0.0654 0.0096 0.0614 0.0644 15 FE1 2pz 0.0179 -0.0558 1.4164 -0.5865 3.1094 1.3188 0.5065 -0.0887 0.4255 -0.2701 16 FE1 2pz 0.3430 -0.7122 0.1495 -0.5203 1.6723 -2.5093 -0.5439 0.1357 -0.6989 -0.3362 17 FE1 3d0 -0.0052 0.0245 -0.0574 0.0247 -0.0698 0.0516 -0.1401 0.0192 0.1864 0.2465 18 FE1 3d0 0.0029 0.0224 -0.0894 0.0019 0.0114 0.0290 0.1914 -0.0257 -0.2626 -0.3628 19 FE1 3d0 0.3198 -0.9293 -0.5444 -0.2052 -0.1886 -3.1525 -1.2782 0.2537 -0.9507 0.4844 20 FE1 3d1+ 0.0845 0.0004 0.0054 0.0096 -0.0051 0.0036 -0.0112 -0.0228 0.1013 -0.1419 21 FE1 3d1+ 0.0883 -0.0191 0.0011 0.0511 0.0190 -0.0120 0.0566 0.0812 -0.3415 0.3914 22 FE1 3d1+ -1.5426 1.1764 -0.0687 -2.3142 -0.2104 -0.2119 -0.1435 -0.4869 0.5722 -0.5777 23 FE1 3d2+ 0.0601 -0.0797 -0.0037 -0.0050 -0.0096 -0.0013 0.0024 0.0498 -0.0238 0.0024 24 FE1 3d2+ 0.0913 -0.0978 0.0045 -0.0042 -0.0184 0.0347 -0.0278 -0.1008 0.1513 -0.0921 25 FE1 3d2+ -2.0110 2.2500 -0.0127 0.6439 0.4628 -0.4820 0.0306 -0.3018 -0.1626 0.0013 26 FE1 4f0 0.0003 -0.0005 -0.0026 -0.0007 0.0025 -0.0003 -0.0036 0.0005 0.0024 0.0036 27 FE1 4f1+ -0.0002 0.0005 -0.0003 -0.0032 -0.0003 -0.0008 -0.0005 0.0007 0.0009 -0.0020 28 FE1 4f2+ -0.0002 0.0012 0.0001 0.0040 0.0011 -0.0002 0.0003 0.0006 -0.0006 0.0002 29 FE1 4f3+ 0.0009 -0.0008 0.0006 -0.0005 0.0033 0.0009 0.0004 -0.0001 -0.0006 -0.0010 30 FE2 1s 0.0072 0.0024 -0.0949 -0.0009 0.0041 -0.0240 0.0100 0.0010 -0.0039 0.0038 31 FE2 1s 0.0142 0.0079 -0.1988 -0.0038 0.0141 -0.0610 0.0701 0.0003 0.0305 0.0323 32 FE2 1s 0.0283 -0.0046 -0.3314 0.0049 -0.0094 -0.0438 -0.1807 0.0124 -0.1883 -0.0877 33 FE2 1s -0.1552 0.2906 2.5291 0.1534 -0.3973 0.9871 1.8472 -0.2215 1.1147 -0.0106 34 FE2 1s 1.7904 -3.2762 -0.7113 -1.9651 6.8883 -11.0811 -2.4873 0.4022 -4.3580 -1.4237 35 FE2 1s 0.0803 -0.1901 0.0754 -0.1837 0.7300 -0.5611 -0.1549 0.0483 -0.0329 0.0148 36 FE2 2px -0.0111 -0.0102 -0.0009 0.0123 0.0029 -0.0006 -0.0008 -0.0185 -0.0031 0.0026 37 FE2 2px -0.0822 -0.0763 -0.0064 0.0914 0.0220 -0.0044 -0.0058 -0.1405 -0.0233 0.0200 38 FE2 2px -0.0532 -0.0355 -0.0016 0.0636 0.0120 -0.0036 0.0056 0.0933 0.0140 -0.0138 39 FE2 2px 0.7827 0.2658 0.0407 -1.9182 -0.4748 0.2620 -0.0765 -0.4327 0.1679 -0.1406 40 FE2 2px 0.8643 0.7343 0.0671 -0.6575 -0.0904 -0.0648 0.0600 0.6508 -0.0655 0.1286 41 FE2 2pz 0.0000 0.0028 -0.0116 0.0026 -0.0064 0.0152 -0.0231 0.0014 -0.0074 0.0007 42 FE2 2pz -0.0003 0.0210 -0.0865 0.0194 -0.0478 0.1139 -0.1748 0.0108 -0.0566 0.0053 43 FE2 2pz 0.0083 0.0112 -0.1442 0.0103 -0.0366 -0.0002 0.0870 -0.0068 0.0009 -0.0267 44 FE2 2pz -0.1108 -0.1201 3.0401 -0.3683 1.5875 -0.0542 0.4484 -0.0677 0.2823 -0.2480 45 FE2 2pz 0.4428 -0.8126 -0.1017 -0.5267 2.0207 -2.6132 -0.1270 0.0741 -0.3491 -0.0059 46 FE2 3d0 0.0120 -0.0201 0.0730 -0.0196 0.1370 -0.0597 -0.1248 0.0274 0.2462 0.2828 47 FE2 3d0 0.0130 -0.0038 -0.0760 0.0033 -0.0200 0.0542 0.2379 -0.0549 -0.5361 -0.6135 48 FE2 3d0 -0.6514 0.7914 1.8912 0.1117 -0.8789 2.8872 0.5107 -0.0927 2.0574 1.0551 49 FE2 3d1+ 0.0051 -0.0496 0.0032 -0.0143 -0.0149 0.0335 -0.0112 -0.1852 -0.0343 0.1528 50 FE2 3d1+ -0.0281 -0.0319 0.0019 0.0421 -0.0027 0.0183 0.0392 0.6255 0.1220 -0.3611 51 FE2 3d1+ -0.1156 1.6748 -0.1047 -1.7635 0.0754 -0.7265 -0.1318 -1.0363 -0.0287 0.2474 52 FE2 3d2+ -0.0408 -0.0131 -0.0154 -0.0127 0.0236 -0.0649 -0.0101 -0.0500 0.0248 -0.2024 53 FE2 3d2+ -0.0434 0.0062 0.0008 0.0079 -0.0201 0.0586 0.0298 0.2534 -0.0289 0.4179 54 FE2 3d2+ 1.7003 0.1121 0.2691 0.0385 -0.3773 0.7803 0.0324 -0.1074 -0.1383 -0.2783 55 FE2 4f0 0.0004 -0.0001 -0.0003 0.0002 -0.0033 -0.0040 0.0007 -0.0003 -0.0045 -0.0029 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0024 0.0006 -0.0008 0.0001 0.0020 0.0005 -0.0010 57 FE2 4f2+ -0.0025 -0.0022 -0.0003 0.0016 0.0002 0.0002 0.0001 0.0016 -0.0002 0.0006 58 FE2 4f3+ -0.0002 0.0005 -0.0026 0.0001 -0.0004 0.0007 0.0004 -0.0003 0.0001 0.0000 59 H1 1s 0.0550 0.0181 -0.0375 -0.0152 0.0104 -0.0205 0.0787 0.0723 0.0165 -0.1718 60 H1 1s 0.8602 0.6916 -0.9958 -0.0190 0.9515 0.3167 -0.3430 -0.0515 0.0185 0.2831 61 H23 1s -0.0571 -0.0264 -0.0764 -0.0049 0.0042 0.0550 0.1667 -0.1042 -0.2114 -0.0178 62 H23 1s -0.7057 -0.6520 -2.1898 -0.3973 1.6925 1.2019 -0.7011 0.1573 0.2485 0.0379 63 O1 1s 0.0442 0.0515 0.0108 0.0405 -0.0154 -0.0365 -0.0186 0.0140 0.0126 -0.0004 64 O1 1s -0.5472 -0.8417 0.0748 -0.4799 -0.1176 0.1585 -0.0194 0.1564 0.0753 -0.2102 65 O1 2px -0.0570 -0.0621 0.1494 0.0125 -0.1574 -0.1054 0.0753 0.0447 0.0126 -0.0744 66 O1 2px -0.1443 -0.1134 0.4584 0.1466 -0.4454 -0.2431 0.0092 0.0659 0.1079 0.0155 67 O1 2px -1.3301 -1.8449 0.9792 -0.4831 -1.1521 -0.0228 0.2718 0.0324 0.0901 0.0838 68 O1 2pz 0.0894 0.0197 0.1137 -0.1583 0.0553 0.0485 0.0216 0.0500 -0.0169 0.0375 69 O1 2pz 0.2482 0.0620 0.2550 -0.5129 0.1364 0.0535 0.0558 0.0331 0.0609 -0.0124 70 O1 2pz 2.1431 -1.6503 -0.7677 -0.7158 0.6225 -2.4013 -0.8229 0.6093 -1.8219 -0.3254 71 O1 3d0 -0.0034 0.0082 0.0029 0.0033 0.0051 0.0065 -0.0227 0.0006 0.0235 0.0420 72 O1 3d1+ 0.0000 0.0026 0.0106 -0.0088 0.0134 0.0018 0.0107 0.0229 0.0001 0.0049 73 O1 3d2+ -0.0016 -0.0046 0.0032 -0.0067 -0.0086 -0.0050 0.0223 0.0170 -0.0025 -0.0496 74 O23 1s -0.0485 -0.0556 0.0047 -0.0269 -0.0549 -0.0493 -0.0380 -0.0049 0.0007 0.0265 75 O23 1s 0.5784 0.8376 0.3080 0.4623 0.1845 -0.1356 -0.0067 -0.1539 -0.2798 -0.0334 76 O23 2px -0.1178 -0.0015 -0.1605 -0.0542 0.1430 0.1424 -0.0634 -0.0788 -0.0924 0.2032 77 O23 2px -0.2509 0.1129 -0.4738 -0.0901 0.4412 0.3322 -0.0191 0.1404 0.1403 -0.3242 78 O23 2px -1.3925 -0.5336 -0.9908 -0.4678 0.5486 1.3014 -0.2187 -0.2863 -0.3706 -0.1257 79 O23 2py 0.0394 -0.0451 -0.2790 -0.0249 0.2689 0.1734 -0.1529 0.1217 0.1385 -0.1340 80 O23 2py 0.1159 -0.1314 -0.8482 -0.0047 0.8034 0.4750 -0.0255 -0.0148 -0.1137 -0.0365 81 O23 2py -0.5703 -1.7478 -2.0967 -0.6851 1.4409 0.7924 -0.4730 0.2477 0.0732 -0.1777 82 O23 2pz -0.0999 -0.0499 0.2178 0.1168 0.2044 0.0659 0.0353 -0.0518 0.0346 -0.0296 83 O23 2pz -0.2796 -0.1478 0.4899 0.3794 0.5392 0.0497 0.1066 -0.0308 0.1431 -0.0242 84 O23 2pz -0.4705 -1.0527 -2.1234 -0.3099 2.8124 -7.2770 -1.8692 -0.2507 -3.1480 -1.0425 85 O23 3d2- 0.0091 0.0076 0.0055 0.0122 -0.0081 -0.0123 0.0384 -0.0126 -0.0447 -0.0448 86 O23 3d1- -0.0064 0.0140 -0.0169 -0.0079 -0.0279 -0.0009 -0.0099 0.0369 -0.0258 0.0114 87 O23 3d0 0.0060 -0.0079 0.0022 -0.0032 0.0127 -0.0031 -0.0467 0.0096 0.0505 0.0411 88 O23 3d1+ 0.0105 -0.0105 -0.0074 0.0138 -0.0194 0.0124 -0.0097 -0.0135 0.0025 0.0130 89 O23 3d2+ 0.0144 0.0096 -0.0048 0.0089 0.0130 -0.0103 -0.0245 0.0296 0.0465 -0.0370 90 N12 1s 0.0131 0.0181 -0.0046 0.0494 -0.0050 -0.0175 0.0560 0.0138 -0.0872 0.0496 91 N12 2px 0.0760 -0.0712 -0.0167 0.0525 -0.0312 -0.0855 -0.2218 0.0169 0.1537 -0.0113 92 N12 2px 1.0485 -1.3143 0.1139 -0.1400 0.2180 -0.1618 0.1855 0.2697 -0.6383 0.4107 93 N12 2py -0.0424 0.0551 -0.0304 0.0412 -0.0642 -0.1700 -0.4507 -0.0668 0.5060 -0.2610 94 N12 2py -1.0548 0.4617 0.1593 -0.2472 0.6969 -0.7742 0.1966 0.0661 -0.7630 0.2903 95 N12 2pz 0.0710 0.0129 -0.0260 0.0871 -0.0550 -0.0524 -0.2337 -0.0783 0.3004 -0.2038 96 N12 2pz 0.3614 -0.2813 -0.0474 0.4385 0.1322 0.8193 0.8009 0.1003 -0.5797 0.1841 97 N3 1s -0.0102 -0.0225 -0.0047 -0.0454 -0.0214 -0.0019 0.0076 -0.0227 0.0424 -0.0500 98 N3 2px -0.0214 0.0378 0.0167 0.0189 0.0322 0.0807 0.1338 -0.0796 0.0906 -0.1651 99 N3 2px -0.6209 0.3116 -0.1418 0.0612 -0.2180 0.3095 0.1168 0.1237 -0.1347 0.3061 100 N3 2pz -0.0573 -0.0042 -0.0365 -0.0775 -0.0280 -0.0950 -0.1048 0.1586 -0.2253 0.2761 101 N3 2pz -0.2533 0.6111 -0.0147 -0.2700 0.1180 0.2775 0.3298 -0.3676 0.3982 -0.6045 102 N45 1s 0.0217 0.0409 0.0231 -0.0270 0.0035 -0.0193 0.0736 -0.0910 0.0419 0.0268 103 N45 2px -0.0283 0.0326 0.0885 -0.0427 -0.0420 0.1287 -0.3109 0.0258 -0.1609 -0.0243 104 N45 2px -0.7489 0.1177 -0.2302 -0.2070 -0.2457 0.1262 0.3444 -0.7307 0.4679 0.3733 105 N45 2py 0.0244 0.0437 0.1697 0.0285 -0.0679 0.2653 -0.5139 0.5082 -0.2439 -0.1857 106 N45 2py 0.4069 -0.1742 -0.1116 0.2657 -0.7910 1.1952 0.6911 -0.5701 0.8215 0.3577 107 N45 2pz -0.0150 -0.0779 -0.1047 0.0011 -0.0123 -0.0351 0.2801 -0.3298 0.2150 0.1121 108 N45 2pz 0.0264 -0.0053 0.5913 0.3324 -0.3462 0.9378 -0.6241 0.6876 -0.0864 -0.0163 109 N6 1s -0.0256 -0.0369 0.0092 0.0247 0.0011 0.0034 0.0453 0.0822 0.0373 0.0015 110 N6 2px 0.0514 0.0120 -0.0882 -0.0245 0.0081 -0.0889 0.3504 0.4016 0.2444 0.0104 111 N6 2px 0.2219 -0.5208 0.1307 -0.0630 0.2585 -0.2941 -0.4582 -0.7425 -0.5618 -0.2226 112 N6 2pz 0.0113 0.0875 -0.0487 -0.0278 0.0018 -0.0384 0.1644 0.2997 0.1228 0.0599 113 N6 2pz -0.3228 0.3174 0.2313 -0.3356 -0.1210 0.1926 -0.4092 -0.6533 -0.0989 0.0659 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8397 0.8942 0.9990 1.1003 1.1537 1.1814 1.2084 1.2165 1.2462 1.2691 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0028 0.0016 -0.0019 -0.0015 0.0136 -0.0043 0.0009 -0.0387 0.0021 -0.0042 2 FE1 1s -0.0504 -0.0294 -0.0108 -0.0050 0.0357 -0.0080 0.0046 -0.0952 0.0030 -0.0068 3 FE1 1s 0.2610 0.1536 0.0234 0.0019 0.0354 -0.0174 -0.0082 -0.1044 0.0141 -0.0285 4 FE1 1s -1.3345 -1.1220 -0.1380 0.0172 -0.9177 -0.0521 0.0415 0.9995 0.0040 0.1217 5 FE1 1s 2.8048 3.6813 0.3700 0.0148 -1.4254 -0.1513 -0.3816 1.5555 0.1006 0.3258 6 FE1 1s -0.1094 -0.0625 0.0072 -0.0156 0.1423 -0.1403 0.0392 -0.1944 -0.0204 0.0167 7 FE1 2px -0.0022 0.0124 0.0010 0.0025 0.0010 -0.0006 0.0053 -0.0003 0.0008 0.0043 8 FE1 2px -0.0166 0.0934 0.0077 0.0190 0.0079 -0.0049 0.0402 -0.0027 0.0063 0.0326 9 FE1 2px -0.0035 -0.0445 -0.0008 -0.0091 0.0001 -0.0106 -0.0257 0.0061 0.0035 -0.0281 10 FE1 2px 0.1455 -0.1171 -0.2217 0.1672 -0.1188 0.3343 -0.1578 -0.1555 0.0577 -0.0797 11 FE1 2px 0.1036 -0.4401 0.1393 -0.0065 0.0741 -0.2373 0.1918 0.1852 -0.1993 0.1613 12 FE1 2pz -0.0148 -0.0117 -0.0020 -0.0002 -0.0002 0.0041 0.0010 0.0035 -0.0025 0.0018 13 FE1 2pz -0.1110 -0.0876 -0.0150 -0.0018 -0.0008 0.0313 0.0073 0.0260 -0.0189 0.0135 14 FE1 2pz -0.0161 0.0201 0.0054 0.0019 -0.0135 -0.0074 -0.0052 0.0476 0.0080 0.0009 15 FE1 2pz 0.8739 0.5461 0.0763 -0.0265 0.7195 -0.1828 0.0213 -1.3656 0.0764 -0.2071 16 FE1 2pz 0.2395 -0.1610 -0.0234 0.0257 0.1311 0.2140 -0.0008 -0.1986 -0.0784 -0.0460 17 FE1 3d0 -0.2379 -0.0300 -0.0026 0.0010 0.0100 -0.0821 0.0103 -0.3374 0.0078 -0.0357 18 FE1 3d0 0.3796 0.0569 0.0047 0.0022 -0.1229 0.1671 -0.0254 0.8309 -0.0190 0.0927 19 FE1 3d0 -1.5523 -1.0058 -0.1430 0.0267 0.3234 0.3866 0.0542 -0.3922 -0.2114 0.0048 20 FE1 3d1+ -0.0506 0.0301 -0.3062 -0.0701 -0.0919 0.2648 -0.0322 -0.0704 -0.1462 0.0070 21 FE1 3d1+ 0.0773 0.0540 0.6286 0.1163 0.2113 -0.6045 0.0343 0.1531 0.3343 -0.0669 22 FE1 3d1+ -0.0961 -0.4236 -0.7677 -0.3073 0.0397 -0.0656 0.2688 0.1077 0.0545 -0.3951 23 FE1 3d2+ -0.0351 0.1150 -0.4107 -0.2314 0.0801 -0.2215 0.0265 0.0646 0.1363 -0.1234 24 FE1 3d2+ 0.0857 -0.3031 0.8620 0.5234 -0.1797 0.4970 -0.0421 -0.1336 -0.3376 0.3563 25 FE1 3d2+ -0.2114 0.2449 -1.1624 -0.6389 0.0957 -0.2440 0.1415 0.0681 0.4380 -0.8913 26 FE1 4f0 -0.0039 -0.0017 -0.0003 0.0001 -0.0023 0.0009 0.0000 0.0063 -0.0004 0.0006 27 FE1 4f1+ -0.0011 0.0008 -0.0009 0.0015 0.0006 -0.0015 0.0003 0.0003 -0.0001 -0.0001 28 FE1 4f2+ -0.0003 0.0015 -0.0018 0.0010 -0.0009 0.0027 0.0016 -0.0007 -0.0017 0.0018 29 FE1 4f3+ 0.0005 -0.0003 0.0002 0.0000 0.0002 -0.0012 0.0003 -0.0028 0.0005 -0.0008 30 FE2 1s -0.0157 -0.0146 -0.0034 0.0006 -0.0059 0.0130 0.0003 0.0525 -0.0024 0.0053 31 FE2 1s -0.0356 -0.0267 -0.0087 0.0016 -0.0157 0.0381 -0.0007 0.1547 -0.0004 0.0102 32 FE2 1s -0.0602 -0.0850 -0.0085 0.0005 -0.0044 0.0163 0.0074 0.0438 -0.0345 0.0311 33 FE2 1s 1.0587 0.8050 0.1213 -0.0086 -0.5888 -0.6211 -0.0289 -0.6151 0.2876 -0.1941 34 FE2 1s -2.6903 -3.5105 -0.3824 0.0086 0.9759 0.0395 0.3966 -1.8309 -0.2513 -0.2798 35 FE2 1s 0.1062 0.0373 -0.0013 0.0087 0.0751 0.1979 -0.0467 0.2551 0.0640 -0.0403 36 FE2 2px -0.0012 0.0065 -0.0058 0.0038 -0.0003 0.0019 0.0064 0.0005 -0.0030 0.0058 37 FE2 2px -0.0090 0.0494 -0.0447 0.0294 -0.0020 0.0150 0.0495 0.0035 -0.0227 0.0448 38 FE2 2px 0.0072 -0.0363 0.0221 -0.0450 -0.0019 -0.0038 -0.0413 -0.0071 0.0268 -0.0318 39 FE2 2px -0.0837 0.0483 0.1233 0.4441 -0.0251 0.0849 -0.0571 -0.0608 0.1448 -0.0980 40 FE2 2px 0.1531 -0.2095 0.1738 -0.2939 0.0266 -0.1062 -0.1828 0.0788 -0.4748 0.0117 41 FE2 2pz -0.0091 -0.0047 -0.0004 0.0000 -0.0030 -0.0001 -0.0001 0.0018 0.0001 -0.0001 42 FE2 2pz -0.0692 -0.0361 -0.0031 0.0004 -0.0234 -0.0009 -0.0010 0.0135 0.0009 -0.0007 43 FE2 2pz 0.0454 0.0105 0.0005 0.0003 -0.0046 0.0145 0.0010 0.0677 -0.0093 0.0155 44 FE2 2pz 0.6595 0.3775 0.0566 -0.0102 0.0231 -0.5324 0.0352 -1.4162 0.1607 -0.2769 45 FE2 2pz -0.4105 -0.5164 -0.0528 0.0040 0.2142 0.1572 -0.0025 0.0465 0.1792 -0.1644 46 FE2 3d0 -0.1800 -0.0163 -0.0092 0.0064 -0.1455 0.0185 -0.0008 0.2078 -0.0215 0.0345 47 FE2 3d0 0.3960 0.0153 0.0177 -0.0156 0.3355 -0.0966 0.0107 -0.6495 0.0592 -0.1052 48 FE2 3d0 0.6884 1.2664 0.1321 -0.0001 -0.1389 -0.1530 -0.0494 -0.1894 -0.1076 0.1255 49 FE2 3d1+ 0.1529 -0.1865 0.0640 -0.3932 -0.0592 0.1245 -0.0033 -0.0540 0.0641 -0.0765 50 FE2 3d1+ -0.3225 0.3819 -0.1173 0.9485 0.1361 -0.2919 -0.0103 0.1360 -0.1931 0.1970 51 FE2 3d1+ 0.3341 -0.6981 -0.2602 -0.3089 -0.0264 0.0896 0.5847 0.0043 0.2980 -0.4481 52 FE2 3d2+ -0.2523 0.2868 0.2271 -0.2278 -0.0226 0.0293 -0.0971 -0.0275 0.0358 -0.0152 53 FE2 3d2+ 0.5921 -0.7342 -0.5224 0.5423 0.0600 -0.0789 0.2425 0.0784 -0.1341 0.0459 54 FE2 3d2+ -0.7111 1.4021 0.4886 -0.1394 -0.0500 0.0401 -0.8551 -0.1490 -0.0788 0.0655 55 FE2 4f0 0.0003 -0.0017 -0.0004 0.0004 -0.0019 0.0016 0.0004 0.0080 -0.0004 0.0009 56 FE2 4f1+ -0.0002 -0.0007 -0.0018 -0.0031 -0.0006 0.0015 0.0010 -0.0004 -0.0021 -0.0024 57 FE2 4f2+ 0.0007 -0.0017 0.0012 -0.0028 0.0004 -0.0018 -0.0029 0.0002 -0.0004 -0.0013 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0008 0.0002 0.0043 0.0005 0.0008 59 H1 1s 0.0165 -0.1321 -0.1012 0.3010 -0.8079 0.1334 -0.2774 -0.2957 0.5789 -0.4482 60 H1 1s 0.0969 -0.0575 0.3685 -0.8207 1.5600 -0.4821 0.5863 0.6367 -1.2361 1.0262 61 H23 1s 0.0592 0.1055 0.0674 -0.2572 -1.1492 -0.9077 0.3182 0.2307 -0.5118 0.4134 62 H23 1s -0.1773 0.1591 -0.3259 0.7491 1.9939 1.9911 -0.6330 -0.6715 0.9396 -0.8776 63 O1 1s -0.0051 -0.0145 -0.0330 0.1306 -0.0229 0.0595 -0.0088 -0.0314 0.0092 -0.0099 64 O1 1s 0.1040 -0.1003 0.0005 0.0613 -0.2141 -0.0157 -0.0490 -0.0930 0.2367 -0.0733 65 O1 2px -0.0275 0.0089 -0.0604 0.0255 0.2608 0.0082 0.0289 0.0972 -0.2648 0.1174 66 O1 2px -0.0517 -0.0227 -0.0825 0.3496 -0.2666 0.1902 0.0105 -0.1203 0.1006 -0.0135 67 O1 2px -0.1046 0.0733 -0.2675 0.8037 -0.9464 0.5048 -0.3065 -0.5417 0.8445 -0.5763 68 O1 2pz 0.0117 -0.0002 -0.0977 0.0842 0.0131 -0.0663 0.0529 0.1311 0.0274 0.1020 69 O1 2pz 0.1303 0.1337 0.0284 0.1466 0.1371 -0.2258 -0.0246 -0.1646 0.0343 -0.2149 70 O1 2pz -1.4624 -0.7873 0.4894 0.1276 0.2314 0.2442 -0.2598 -0.5236 -0.1662 0.5625 71 O1 3d0 -0.0006 -0.0179 0.0230 0.0101 0.0442 -0.0144 0.0211 0.0094 -0.0630 0.0511 72 O1 3d1+ 0.0180 0.0172 -0.0166 0.0522 0.0333 -0.0731 0.0148 -0.0109 0.0251 -0.0115 73 O1 3d2+ 0.0076 -0.0168 -0.0268 0.0604 -0.1116 0.0252 -0.0496 -0.0381 0.0687 -0.0609 74 O23 1s -0.0155 0.0008 0.0339 -0.1278 0.0150 -0.0816 0.0078 0.0235 0.0074 -0.0047 75 O23 1s 0.1989 0.1887 0.0046 -0.0414 -0.3544 -0.2159 0.0618 0.0060 -0.2467 0.0664 76 O23 2px 0.0979 -0.0411 0.1348 0.0932 -0.1814 -0.2021 -0.0359 0.0258 -0.0144 -0.0127 77 O23 2px -0.0322 0.0019 -0.1816 0.0376 0.1181 0.2467 -0.0045 -0.0379 -0.1211 0.0949 78 O23 2px -0.5600 1.4080 -0.6813 0.2025 0.4744 0.8225 -0.4438 -0.4170 0.8741 -0.9730 79 O23 2py -0.1005 0.0825 -0.1513 -0.0049 -0.3486 -0.2321 0.0517 0.0289 -0.2098 0.0871 80 O23 2py 0.1982 0.0014 0.0100 0.3697 0.2021 0.4158 0.0375 -0.0921 0.0165 0.0308 81 O23 2py 0.4304 -0.7556 0.1084 0.7527 0.9747 1.0099 -0.1420 -0.1986 0.4549 -0.1030 82 O23 2pz -0.0352 -0.0069 0.0880 -0.0862 -0.0797 0.1148 -0.0581 0.1781 -0.0928 0.0353 83 O23 2pz 0.3218 0.1912 0.0201 -0.1408 0.0424 0.1544 -0.0033 -0.5418 0.1268 -0.0692 84 O23 2pz -2.5064 -3.5573 -0.9627 -0.1436 0.7320 -0.1309 0.7230 -0.5544 -0.2259 -0.5972 85 O23 3d2- 0.0051 0.0396 -0.0171 -0.0524 -0.1334 -0.1144 0.0415 0.0383 -0.0616 0.0480 86 O23 3d1- -0.0397 0.0070 0.0227 0.0611 0.0047 -0.0354 0.0060 0.0721 0.0078 0.0175 87 O23 3d0 -0.0500 0.0217 -0.0203 -0.0103 0.0562 0.0468 -0.0219 -0.0494 0.0541 -0.0497 88 O23 3d1+ 0.0076 -0.0307 -0.0821 -0.0014 0.0038 -0.0239 0.0121 0.0471 0.0099 -0.0039 89 O23 3d2+ -0.0607 0.0440 -0.0750 0.0179 0.0799 0.0583 -0.0396 -0.0152 0.0164 -0.0337 90 N12 1s -0.0762 -0.0089 -0.0106 -0.0026 -0.0003 0.0124 -0.0014 -0.0001 0.0030 -0.0078 91 N12 2px 0.2780 0.1044 0.1702 0.0839 0.0922 -0.2686 -0.2474 -0.0285 0.0903 -0.2147 92 N12 2px -0.3971 -0.1240 0.2144 0.0976 0.1198 0.1029 0.1245 -0.1128 -0.1330 0.3210 93 N12 2py 0.4840 0.0996 -0.0663 -0.0894 0.0316 -0.0953 0.2468 -0.1505 -0.0510 0.2058 94 N12 2py -0.8065 -0.3620 -0.4059 -0.1359 0.2405 0.0590 -0.0697 -0.1599 0.2298 -0.4759 95 N12 2pz 0.2826 0.0442 0.1124 0.0211 -0.0843 -0.0622 -0.1056 0.3038 0.0880 -0.0679 96 N12 2pz -0.4505 -0.0811 0.0333 0.0179 -0.0314 -0.1082 0.0078 -0.1487 0.0700 0.0756 97 N3 1s -0.0308 -0.0699 0.0032 0.0009 0.0080 -0.0179 0.0060 0.0123 0.0005 0.0059 98 N3 2px -0.1431 -0.2630 -0.0930 -0.0234 -0.1030 0.2140 0.0831 0.0565 -0.2378 0.2331 99 N3 2px 0.2997 0.4238 -0.1040 -0.0769 -0.0225 -0.2786 -0.0442 0.1266 0.3457 -0.3012 100 N3 2pz 0.2242 0.4236 -0.0684 0.0259 -0.1807 0.3845 -0.0144 -0.0921 -0.2081 0.1187 101 N3 2pz -0.3346 -0.7619 -0.0853 -0.0857 0.1263 -0.4415 0.1430 0.1949 0.1369 -0.1156 102 N45 1s 0.0153 0.0514 -0.0086 0.0178 0.0019 0.0006 0.0022 -0.0042 0.0188 -0.0015 103 N45 2px -0.0117 -0.1782 -0.0066 -0.0631 0.0257 -0.0860 -0.7633 0.2669 -0.6747 -0.5994 104 N45 2px 0.3072 0.0348 -0.0687 -0.0494 -0.0327 0.1431 0.8476 -0.0610 0.7185 0.5435 105 N45 2py -0.1344 -0.1555 0.1859 -0.2214 -0.0744 0.2875 0.6147 0.3281 0.3094 -0.1705 106 N45 2py 0.0712 0.9868 0.1312 0.1161 -0.0087 -0.0458 -0.7392 -0.1010 -0.1476 0.2125 107 N45 2pz 0.0229 0.2531 -0.0044 0.2221 0.0194 0.2564 0.3121 0.6319 0.0901 -0.5776 108 N45 2pz -0.1433 -0.0458 0.0705 -0.0901 0.0543 -0.2711 -0.3102 -0.6296 -0.3743 0.6757 109 N6 1s 0.0211 -0.0097 0.0128 -0.0174 0.0005 -0.0014 -0.0082 0.0017 -0.0097 -0.0020 110 N6 2px 0.1046 -0.0221 0.1846 -0.2241 -0.0213 -0.0114 0.2256 -0.1659 -0.2717 -0.3478 111 N6 2px -0.3191 0.0298 -0.0167 0.0758 -0.0177 0.0651 -0.1921 -0.0764 0.3693 0.2924 112 N6 2pz 0.0858 -0.0564 0.0151 -0.2208 0.0116 0.0861 -0.4662 0.2350 0.3144 0.3893 113 N6 2pz -0.0909 -0.0109 -0.0800 0.0872 0.0016 -0.0344 0.4825 -0.2979 -0.1567 -0.4048 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2775 1.3000 1.3223 1.3285 1.3884 1.4172 1.4446 1.4606 1.6380 2.1396 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0412 0.0055 0.0023 -0.0033 -0.0070 -0.0002 -0.0055 -0.0019 0.0227 0.0378 2 FE1 1s -0.1034 0.0101 -0.0078 0.0103 -0.0260 -0.0023 -0.0422 -0.0150 0.0119 0.1544 3 FE1 1s -0.1048 0.0315 0.0711 -0.0977 0.0219 0.0086 0.1386 0.0495 0.3013 -0.1496 4 FE1 1s 0.3307 -0.1457 -0.4069 0.5371 -0.0423 -0.0041 -0.7207 -0.2571 -1.9814 0.4767 5 FE1 1s 2.7870 -0.4312 -0.0116 0.2551 0.6518 0.0237 4.4310 1.5778 0.7177 3.5522 6 FE1 1s 0.2485 -0.0565 -0.1684 0.2114 0.0679 -0.0046 0.1726 0.0562 0.1127 0.3792 7 FE1 2px 0.0016 0.0000 -0.0079 -0.0037 0.0089 0.0375 -0.0005 -0.0093 0.0009 0.0014 8 FE1 2px 0.0123 0.0000 -0.0605 -0.0280 0.0680 0.2881 -0.0037 -0.0707 0.0073 0.0108 9 FE1 2px -0.0104 -0.0209 0.0752 0.0325 -0.0450 -0.2504 0.0168 0.0186 -0.0069 -0.0135 10 FE1 2px 0.0865 0.1462 -0.3763 -0.1302 -0.0245 0.7076 -0.3827 0.9969 0.0235 0.0435 11 FE1 2px -0.1121 0.4083 0.1837 0.1064 -0.2362 0.0978 0.0542 -0.2104 -0.0153 0.0036 12 FE1 2pz -0.0004 0.0001 0.0021 -0.0028 -0.0039 0.0009 0.0147 0.0040 0.0181 0.0169 13 FE1 2pz -0.0036 0.0012 0.0165 -0.0219 -0.0300 0.0071 0.1131 0.0312 0.1410 0.1335 14 FE1 2pz 0.0716 -0.0136 -0.0267 0.0365 0.0288 -0.0043 -0.0625 -0.0166 -0.2080 -0.1286 15 FE1 2pz -1.0783 0.2090 0.2357 -0.3558 -0.0094 0.0245 0.2751 0.1021 1.2782 -0.8131 16 FE1 2pz -0.5365 0.1613 0.4234 -0.5590 -0.1897 -0.0033 -0.8527 -0.2888 -0.2336 -1.1339 17 FE1 3d0 -0.2880 0.0509 0.0562 -0.0770 -0.0371 -0.0087 -0.2051 -0.0665 0.0867 -0.0350 18 FE1 3d0 0.7174 -0.1291 -0.1336 0.1878 0.0879 0.0195 0.5355 0.1746 -0.1788 0.1865 19 FE1 3d0 -0.6739 0.1981 0.5235 -0.6921 -0.2996 0.0346 -0.8022 -0.2947 -1.1681 0.0625 20 FE1 3d1+ 0.0118 0.2154 -0.1539 -0.0464 0.2470 0.0306 -0.0141 -0.0404 0.0041 0.0015 21 FE1 3d1+ -0.0285 -0.5431 0.4659 0.1904 -0.5068 -0.4191 0.0812 0.0288 -0.0130 -0.0084 22 FE1 3d1+ 0.1346 0.6436 0.1909 -0.0657 0.3741 -0.0897 0.1359 -0.6800 -0.0121 -0.0263 23 FE1 3d2+ 0.0370 -0.0472 0.0199 -0.0612 -0.1529 -0.0100 0.0223 -0.0381 -0.0034 -0.0002 24 FE1 3d2+ -0.0948 0.1598 -0.0830 0.1216 0.3274 0.2661 -0.0916 0.1556 0.0104 0.0031 25 FE1 3d2+ 0.3098 0.6240 0.4270 0.1742 -0.1497 -0.2779 -0.1206 0.3575 -0.0048 0.0020 26 FE1 4f0 0.0044 -0.0003 -0.0003 0.0001 0.0004 0.0009 0.0128 0.0038 0.0082 0.0091 27 FE1 4f1+ -0.0006 0.0003 0.0033 0.0037 -0.0035 -0.0119 -0.0005 0.0053 -0.0001 -0.0006 28 FE1 4f2+ -0.0003 0.0000 0.0025 0.0027 0.0026 0.0131 -0.0033 0.0064 0.0005 0.0004 29 FE1 4f3+ -0.0045 0.0002 0.0001 -0.0009 0.0012 0.0007 0.0085 0.0028 0.0067 0.0052 30 FE2 1s 0.0366 -0.0078 -0.0116 0.0153 -0.0026 -0.0015 -0.0070 -0.0043 0.0337 0.1758 31 FE2 1s 0.0864 -0.0210 -0.0365 0.0472 -0.0030 -0.0016 -0.0012 -0.0062 0.0703 0.6917 32 FE2 1s 0.1358 -0.0168 0.0010 0.0053 -0.0267 -0.0157 -0.1117 -0.0395 0.1937 -0.5415 33 FE2 1s -0.8113 0.0756 -0.1903 0.2133 0.2886 0.0732 0.6568 0.2635 -1.2679 0.0321 34 FE2 1s -2.6068 0.4805 0.3149 -0.6297 -0.7272 -0.0332 -4.3807 -1.5657 -0.5376 -4.0728 35 FE2 1s -0.2999 0.0472 0.0975 -0.1279 -0.0458 0.0031 -0.1915 -0.0612 0.0465 -0.2707 36 FE2 2px -0.0015 -0.0044 -0.0069 -0.0054 0.0063 0.0429 0.0000 -0.0123 0.0014 -0.0062 37 FE2 2px -0.0114 -0.0339 -0.0538 -0.0421 0.0490 0.3346 0.0005 -0.0966 0.0109 -0.0502 38 FE2 2px 0.0114 0.0444 0.0631 0.0538 -0.0477 -0.3170 -0.0193 0.1519 -0.0107 0.0630 39 FE2 2px 0.0693 -0.1689 -0.1085 -0.1376 0.0955 0.2159 0.3783 -1.2227 -0.0043 -0.0603 40 FE2 2px -0.1384 -0.0816 0.0630 0.0968 0.1412 0.1771 -0.0572 0.0791 0.0087 -0.0236 41 FE2 2pz -0.0001 0.0000 0.0004 -0.0008 0.0021 0.0017 0.0198 0.0069 -0.0234 -0.1209 42 FE2 2pz -0.0010 0.0002 0.0035 -0.0064 0.0165 0.0133 0.1547 0.0542 -0.1841 -0.9714 43 FE2 2pz 0.0857 -0.0140 -0.0149 0.0238 -0.0158 -0.0151 -0.1264 -0.0467 0.2704 1.2274 44 FE2 2pz -1.3102 0.2175 0.0973 -0.2023 0.1265 0.0681 0.1939 0.0948 -0.9331 -1.5865 45 FE2 2pz -1.1133 0.1361 -0.0188 -0.0350 -0.1052 0.0081 -0.9143 -0.3139 -0.0220 -1.0259 46 FE2 3d0 0.2103 -0.0313 -0.0167 0.0259 0.0126 0.0041 0.1643 0.0511 0.0593 0.0180 47 FE2 3d0 -0.6551 0.1021 0.0579 -0.0891 -0.0362 -0.0094 -0.4785 -0.1493 -0.1256 -0.0912 48 FE2 3d0 1.1388 -0.1353 0.0590 -0.0078 0.1378 -0.0317 0.8014 0.2895 -0.7444 -0.0587 49 FE2 3d1+ 0.0312 0.0278 0.0501 0.0472 0.0125 -0.0446 -0.0055 0.0221 -0.0009 0.0011 50 FE2 3d1+ -0.0841 -0.1340 -0.2023 -0.1873 0.0005 0.3408 0.0703 -0.2858 0.0064 -0.0035 51 FE2 3d1+ 0.1118 0.3211 0.0190 -0.1735 0.1894 -0.1533 0.1405 -0.6826 -0.0200 -0.0334 52 FE2 3d2+ 0.0229 -0.0326 -0.0378 -0.0107 -0.0612 -0.0113 -0.0015 0.0472 -0.0003 0.0048 53 FE2 3d2+ -0.0751 0.0617 0.0785 -0.0041 0.2098 0.1780 0.0308 -0.2781 0.0013 -0.0142 54 FE2 3d2+ 0.0041 -0.5719 0.2384 0.4150 -0.3547 -0.4196 0.1947 -0.0390 0.0139 0.0001 55 FE2 4f0 0.0067 -0.0008 -0.0003 0.0004 0.0018 0.0010 0.0157 0.0051 -0.0098 -0.0010 56 FE2 4f1+ -0.0003 0.0025 0.0033 0.0032 0.0015 -0.0139 -0.0009 0.0053 -0.0003 -0.0003 57 FE2 4f2+ 0.0007 0.0017 -0.0043 -0.0031 -0.0038 -0.0096 -0.0039 0.0152 -0.0002 0.0012 58 FE2 4f3+ 0.0030 -0.0006 -0.0016 0.0023 -0.0010 -0.0010 -0.0102 -0.0035 0.0077 0.0100 59 H1 1s 0.0982 -0.2057 0.0667 0.1048 -0.1795 -0.2449 0.0005 0.0952 0.2954 -0.0394 60 H1 1s -0.2499 0.4643 0.3579 -0.1430 0.2969 -0.6986 0.0007 0.0889 1.0318 -0.1295 61 H23 1s -0.3997 0.2469 -0.1272 -0.0413 0.2132 0.2371 -0.0440 -0.1114 0.5952 -0.0692 62 H23 1s 0.9894 -0.4907 0.0775 -0.3797 -0.6076 0.6305 0.1327 -0.0785 2.0939 -0.2095 63 O1 1s -0.0044 0.0067 -0.1179 -0.0570 0.0490 0.0664 -0.0435 -0.0125 -0.2934 0.2649 64 O1 1s 0.0418 -0.1357 0.0089 -0.0764 -0.0406 0.1889 -0.0462 -0.0584 -0.2061 0.4878 65 O1 2px -0.0199 0.1715 0.1172 0.0412 0.0773 -0.7118 0.0081 0.1742 0.5184 -0.0680 66 O1 2px -0.0144 -0.0837 -0.5128 -0.1741 0.1371 1.5518 -0.0353 -0.4031 -1.6070 0.1041 67 O1 2px 0.3043 -0.3498 -0.2602 -0.0984 -0.0949 0.1309 0.0014 0.0248 -0.7824 0.0508 68 O1 2pz 0.2183 0.0811 -0.1070 0.1034 -0.2213 0.1519 -0.7309 0.5661 0.0076 -0.0459 69 O1 2pz -0.5119 -0.3001 0.3093 -0.2543 0.2359 -0.2970 1.3160 -1.1522 -0.0106 0.0189 70 O1 2pz -0.4968 -0.0607 -0.2314 0.2210 -0.4982 0.1147 -1.4946 -0.0302 -0.1744 -0.5063 71 O1 3d0 -0.0234 0.0275 0.0117 -0.0051 0.0342 0.0544 -0.0159 -0.0238 -0.0075 0.2719 72 O1 3d1+ -0.0361 -0.0310 0.0282 -0.0145 -0.0281 -0.0194 0.0823 -0.1007 0.0010 0.1346 73 O1 3d2+ 0.0161 -0.0131 0.0191 0.0254 -0.0077 -0.0735 0.0017 0.0219 0.0563 0.1285 74 O23 1s -0.0410 -0.0040 0.0917 0.0926 -0.0145 -0.0541 -0.0571 -0.0161 -0.5756 0.5163 75 O23 1s -0.1088 0.1652 0.0424 0.0164 0.0660 -0.1802 -0.1003 0.0121 -0.3877 0.9281 76 O23 2px -0.0632 0.0880 -0.8804 -0.6162 -0.0793 -0.6402 -0.0080 0.0753 -0.5388 0.0581 77 O23 2px 0.0630 0.0029 1.2919 0.8571 0.2107 1.0681 0.0042 -0.1434 1.6496 -0.0820 78 O23 2px 0.5430 -0.3567 -0.3840 -0.1099 -0.5422 -0.8074 0.1097 0.2871 0.7872 -0.0005 79 O23 2py -0.1929 0.1541 0.5277 0.5465 0.2499 -0.4282 -0.0649 0.1519 -0.9118 0.0992 80 O23 2py 0.2245 -0.0736 -1.0575 -1.0478 -0.2270 1.0905 0.0956 -0.3844 2.8237 -0.1390 81 O23 2py 0.2076 -0.2332 -0.0712 -0.0625 0.0853 0.5691 -0.0004 -0.1330 1.3682 -0.0505 82 O23 2pz 0.3760 -0.2129 -0.0799 0.2055 0.0543 -0.2915 -0.7407 -1.0628 0.0038 -0.0981 83 O23 2pz -0.8458 0.5853 0.1175 -0.4061 0.0402 0.5385 1.1832 2.0088 0.0119 0.0891 84 O23 2pz -0.8815 0.2729 0.0580 -0.1725 -0.2136 -0.1864 -2.8182 -1.5413 -0.3889 -0.9783 85 O23 3d2- -0.0411 0.0305 -0.0757 -0.0547 0.0112 0.0628 -0.0002 -0.0313 0.0963 0.1988 86 O23 3d1- 0.0533 -0.0533 0.0161 0.0177 -0.0392 -0.0300 -0.0273 -0.1401 -0.0108 -0.2187 87 O23 3d0 0.0191 -0.0221 0.0080 -0.0201 -0.0413 -0.0552 -0.0224 0.0104 -0.0199 0.5027 88 O23 3d1+ 0.0356 -0.0082 0.0011 -0.0051 -0.0389 -0.0138 -0.0264 -0.0402 -0.0065 -0.0969 89 O23 3d2+ 0.0273 0.0170 -0.0762 -0.0613 -0.0032 -0.0366 0.0031 -0.0078 -0.0550 -0.1272 90 N12 1s 0.0054 -0.0118 -0.0020 0.0190 0.0122 -0.0097 0.0005 0.0095 -0.0125 0.0001 91 N12 2px 0.1486 0.9654 -0.1843 0.4234 -0.4533 0.0888 0.1409 -0.2438 0.0644 -0.0052 92 N12 2px -0.3616 -1.1355 0.0829 -0.4793 0.4273 -0.1816 -0.1476 0.0266 -0.1998 -0.0396 93 N12 2py -0.1561 -0.6546 -0.3565 0.3160 -0.0912 -0.0503 0.0297 0.0819 0.1234 -0.0038 94 N12 2py -0.0490 0.6410 0.5343 -0.2299 -0.0225 0.0122 -0.2580 0.1005 -0.3619 -0.0813 95 N12 2pz 0.0728 0.1369 0.6660 -0.8941 0.0686 0.0236 -0.2248 -0.0243 -0.0333 -0.0076 96 N12 2pz 0.1337 -0.4018 -0.9549 1.1010 -0.1164 -0.0490 0.0124 0.1685 0.2962 -0.0690 97 N3 1s 0.0002 0.0083 -0.0138 -0.0016 -0.0019 0.0114 0.0031 -0.0077 -0.0052 0.0000 98 N3 2px -0.1235 -0.0158 0.0932 -0.0935 -0.7220 0.0024 0.1034 -0.0853 -0.1011 0.0045 99 N3 2px 0.2862 -0.1596 0.0452 0.1504 0.5222 -0.1131 -0.0190 0.2251 0.2279 0.0437 100 N3 2pz -0.0565 0.0020 0.1074 -0.0422 -0.2332 -0.0379 -0.0076 -0.0287 -0.0090 -0.0003 101 N3 2pz 0.1230 0.1546 -0.1793 0.2871 0.3447 0.0245 -0.0219 -0.1959 0.1395 -0.0490 102 N45 1s -0.0111 0.0014 0.0087 0.0090 -0.0011 -0.0124 0.0044 0.0000 -0.0101 0.0040 103 N45 2px -0.2423 -0.2961 -0.0625 0.0647 -0.0503 0.1339 -0.0568 0.1009 0.0614 0.0615 104 N45 2px 0.4406 0.5059 -0.0545 -0.1532 0.1264 -0.1443 0.0684 0.0939 -0.1523 0.1164 105 N45 2py -0.2482 0.1724 -0.0983 0.0063 0.0093 -0.0241 -0.0262 -0.0405 0.0953 0.1061 106 N45 2py 0.5677 -0.4144 0.2176 0.2298 -0.0745 -0.1467 0.2972 0.0137 -0.2303 0.1907 107 N45 2pz -0.6526 0.0309 -0.0869 0.1514 -0.0201 -0.0071 -0.1206 -0.0194 0.0130 -0.0837 108 N45 2pz 1.0212 -0.1393 0.1408 -0.0666 -0.0224 0.0467 -0.0849 0.1423 -0.2316 0.0570 109 N6 1s -0.0109 -0.0005 -0.0092 -0.0062 0.0039 0.0121 -0.0015 0.0020 -0.0041 0.0014 110 N6 2px 0.1769 -0.0188 -0.0208 -0.0686 -0.0238 0.0370 -0.0092 0.0301 -0.0579 -0.0664 111 N6 2px -0.2905 0.0134 0.1082 0.1186 -0.0509 -0.1631 -0.0566 -0.0696 0.1362 -0.0991 112 N6 2pz -0.3485 0.0175 -0.0796 0.0457 0.0525 0.0152 -0.0434 -0.0201 0.0102 -0.0432 113 N6 2pz 0.6258 0.0109 0.0415 -0.1251 -0.0654 -0.1100 0.0151 -0.1925 -0.1312 0.0214 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2106 2.2427 2.2453 2.3181 2.4430 2.4738 2.4925 2.5624 2.6747 2.7062 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0044 -0.0756 -0.0783 -0.0047 -0.0086 -0.1892 0.1119 -0.0081 -0.0005 -0.0366 2 FE1 1s 0.0161 -0.2640 -0.2750 -0.0178 -0.0339 -0.7480 0.4499 -0.0328 0.0006 -0.1094 3 FE1 1s -0.0097 0.0961 0.1054 0.0117 0.0268 0.5888 -0.3570 0.0290 -0.0107 -0.0716 4 FE1 1s -0.0207 0.7796 0.7484 0.0053 -0.0190 -0.4539 0.4285 -0.0351 0.0533 0.7232 5 FE1 1s 0.1392 2.7138 2.6515 0.0807 -0.0159 0.2306 -1.3413 0.0626 -0.1408 -1.1468 6 FE1 1s 0.0097 0.2672 0.2586 0.0065 -0.0018 -0.0220 -0.1266 0.0021 -0.0055 -0.0062 7 FE1 2px -0.0446 0.0074 -0.0074 -0.0838 -0.0299 0.0039 -0.0011 -0.0862 0.0356 -0.0132 8 FE1 2px -0.3539 0.0584 -0.0587 -0.6681 -0.2397 0.0312 -0.0089 -0.6943 0.2891 -0.1075 9 FE1 2px 0.4374 -0.0670 0.0668 0.8213 0.3202 -0.0419 0.0107 0.9202 -0.3458 0.1280 10 FE1 2px -1.0016 -0.1343 0.1199 -0.6969 -0.8388 0.0740 -0.0082 -1.1544 0.3015 -0.0036 11 FE1 2px -0.2883 -0.0322 0.0279 -0.2076 -0.1599 0.0166 -0.0070 -0.2840 0.1519 -0.0061 12 FE1 2pz 0.0039 -0.0731 -0.0732 -0.0030 -0.0014 -0.0213 0.0665 -0.0006 0.0057 0.0874 13 FE1 2pz 0.0307 -0.5802 -0.5806 -0.0239 -0.0111 -0.1706 0.5345 -0.0047 0.0462 0.7078 14 FE1 2pz -0.0359 0.7256 0.7263 0.0300 0.0151 0.2516 -0.6621 0.0073 -0.0564 -0.8579 15 FE1 2pz 0.0223 -1.4360 -1.4175 -0.0444 -0.0226 -0.5148 0.9912 -0.0096 0.0204 0.0916 16 FE1 2pz -0.0328 -0.8192 -0.7961 -0.0216 0.0038 -0.0468 0.4621 -0.0114 0.0264 0.1504 17 FE1 3d0 -0.0026 0.0029 0.0024 0.0002 -0.0006 -0.0224 0.0103 -0.0009 0.0053 0.0668 18 FE1 3d0 0.0097 0.0500 0.0490 0.0014 -0.0001 0.0237 -0.0792 0.0022 -0.0141 -0.1435 19 FE1 3d0 -0.0285 0.3363 0.3318 0.0075 0.0164 0.2064 -0.2717 -0.0102 0.0162 0.0435 20 FE1 3d1+ -0.0562 0.0260 -0.0280 0.0125 -0.0376 0.0053 0.0002 -0.0665 -0.0438 0.0122 21 FE1 3d1+ 0.2511 -0.0234 0.0316 -0.0047 0.1750 -0.0168 -0.0011 0.1703 0.0912 -0.0616 22 FE1 3d1+ 0.2660 0.1789 -0.1826 0.0910 0.3955 -0.0276 -0.0019 0.5574 -0.2650 0.0192 23 FE1 3d2+ 0.0245 0.0032 -0.0065 0.1019 -0.0104 -0.0001 -0.0001 -0.0158 0.0302 -0.0126 24 FE1 3d2+ -0.1138 -0.0378 0.0468 -0.2772 -0.0250 0.0035 0.0006 0.0210 -0.0747 0.0538 25 FE1 3d2+ -0.1764 -0.0861 0.0854 -0.3875 0.0168 0.0122 -0.0060 -0.2701 0.0664 -0.0315 26 FE1 4f0 0.0006 -0.0038 -0.0042 -0.0002 -0.0006 -0.0121 -0.0048 -0.0005 -0.0014 -0.0224 27 FE1 4f1+ 0.0103 0.0039 -0.0041 -0.0015 0.0081 -0.0005 0.0001 0.0029 0.0000 -0.0015 28 FE1 4f2+ -0.0106 -0.0071 0.0072 -0.0176 -0.0057 0.0005 0.0003 -0.0070 -0.0048 0.0045 29 FE1 4f3+ 0.0006 -0.0114 -0.0115 -0.0003 -0.0006 -0.0146 0.0003 -0.0004 -0.0014 -0.0219 30 FE2 1s 0.0057 0.0590 0.0516 -0.0015 0.0009 0.0011 0.2964 0.0012 0.0084 -0.0046 31 FE2 1s 0.0232 0.2284 0.1989 -0.0064 0.0029 -0.0199 1.2165 0.0039 0.0370 0.0086 32 FE2 1s -0.0216 -0.1573 -0.1342 0.0071 0.0005 0.0940 -1.0739 -0.0003 -0.0430 -0.1280 33 FE2 1s 0.0289 -0.2909 -0.3032 -0.0222 -0.0393 -1.0241 0.9800 -0.0311 0.0537 0.4682 34 FE2 1s -0.1547 -2.7743 -2.6799 -0.0644 0.0536 0.6037 0.5627 -0.0303 0.0975 0.6412 35 FE2 1s -0.0055 -0.3014 -0.2957 -0.0092 -0.0019 -0.0251 0.1314 -0.0038 0.0127 0.1324 36 FE2 2px 0.1218 0.0186 -0.0132 -0.0222 0.0777 -0.0011 0.0003 -0.0428 -0.0230 0.0007 37 FE2 2px 0.9825 0.1495 -0.1061 -0.1799 0.6329 -0.0091 0.0025 -0.3516 -0.1899 0.0058 38 FE2 2px -1.2376 -0.1813 0.1272 0.2148 -0.8336 0.0146 -0.0022 0.4130 0.1732 0.0010 39 FE2 2px 1.3015 0.0563 -0.0108 0.2231 1.0572 -0.0595 -0.0042 0.3808 0.5334 -0.0371 40 FE2 2px 0.3979 0.0061 0.0074 0.0662 0.2550 -0.0121 -0.0019 0.0388 0.1372 0.0006 41 FE2 2pz -0.0042 -0.0342 -0.0310 0.0001 0.0027 0.0705 0.0462 0.0023 -0.0006 -0.0294 42 FE2 2pz -0.0338 -0.2757 -0.2503 0.0006 0.0219 0.5765 0.3780 0.0187 -0.0048 -0.2419 43 FE2 2pz 0.0414 0.3725 0.3393 -0.0001 -0.0274 -0.7086 -0.4393 -0.0228 0.0049 0.2914 44 FE2 2pz -0.0165 -1.1767 -1.1237 -0.0247 0.0081 0.1121 0.3676 0.0030 0.0391 0.3404 45 FE2 2pz -0.0305 -0.9167 -0.8924 -0.0247 0.0055 0.1004 0.2552 -0.0094 0.0365 0.3578 46 FE2 3d0 0.0009 0.0214 0.0207 0.0006 -0.0010 -0.0152 -0.0069 -0.0002 0.0021 0.0437 47 FE2 3d0 -0.0028 -0.1240 -0.1212 -0.0045 0.0003 0.0058 0.0422 -0.0011 -0.0005 -0.0453 48 FE2 3d0 0.0539 -0.3086 -0.2864 -0.0016 0.0084 0.0459 0.2597 0.0201 0.0059 0.1129 49 FE2 3d1+ -0.0127 -0.0182 0.0196 -0.0427 -0.0304 0.0048 0.0020 -0.0733 -0.0983 0.0122 50 FE2 3d1+ 0.0445 0.0155 -0.0191 0.1708 0.0522 -0.0188 -0.0075 0.3548 0.4465 -0.0371 51 FE2 3d1+ 0.3851 -0.0777 0.0794 0.1144 0.6520 -0.0257 -0.0051 0.0343 0.1922 -0.0005 52 FE2 3d2+ -0.0512 0.0029 -0.0052 0.0251 0.0516 0.0006 0.0020 -0.0576 -0.0628 0.0052 53 FE2 3d2+ 0.1264 -0.0304 0.0347 -0.0383 -0.1361 -0.0053 -0.0070 0.2411 0.2888 -0.0188 54 FE2 3d2+ 0.5221 -0.0448 0.0830 -0.0839 0.0748 -0.0041 0.0080 -0.0937 0.0361 -0.0254 55 FE2 4f0 0.0000 0.0053 0.0056 0.0003 -0.0004 -0.0075 -0.0219 -0.0003 0.0001 0.0062 56 FE2 4f1+ -0.0041 0.0044 -0.0048 -0.0082 -0.0042 0.0011 0.0003 -0.0172 -0.0215 0.0007 57 FE2 4f2+ -0.0125 0.0071 -0.0074 -0.0004 0.0027 0.0006 0.0004 -0.0214 -0.0360 0.0029 58 FE2 4f3+ 0.0002 0.0017 0.0013 0.0000 0.0005 0.0080 0.0196 0.0005 -0.0004 -0.0104 59 H1 1s 0.0863 0.0389 0.0085 -0.1199 0.0310 -0.0932 0.1687 -0.0306 -0.4592 -0.4306 60 H1 1s 0.2435 -0.1673 0.1314 -0.2806 0.1538 0.2117 -0.2875 -0.3629 0.3906 0.1044 61 H23 1s -0.1009 0.0299 0.0471 0.1194 -0.0405 -0.1847 0.3237 0.0286 0.3834 -0.7173 62 H23 1s -0.2631 0.0691 -0.2108 0.2939 -0.1394 0.4107 -0.5580 0.3869 -0.3849 0.2522 63 O1 1s -0.2082 0.4132 -0.6302 0.3260 -0.0875 -0.2449 0.5274 0.3016 -0.6655 -0.3963 64 O1 1s -0.4386 0.5692 -0.9673 0.6952 -0.2531 -0.5142 0.8761 0.8338 -1.2046 -0.5807 65 O1 2px 0.1267 0.0633 -0.0439 -0.1479 0.0794 0.0158 0.0784 -0.1753 -0.0961 -0.1906 66 O1 2px -0.3429 -0.0656 0.0891 0.3570 -0.1993 0.0764 -0.2670 0.3772 0.4929 0.6665 67 O1 2px -0.2379 0.1980 -0.0548 0.2924 -0.1723 -0.2658 0.3836 0.4509 -0.5052 -0.0901 68 O1 2pz -0.0164 -0.0145 -0.0014 -0.0264 -0.0197 0.0814 0.0742 -0.0827 -0.0984 0.0602 69 O1 2pz 0.3016 -0.0278 -0.0784 0.1825 0.2267 -0.1896 -0.1024 0.3894 0.3369 -0.1586 70 O1 2pz 0.6529 -0.1500 -0.1637 0.2632 0.2733 0.0620 -0.0435 0.2062 0.0061 0.0999 71 O1 3d0 -0.0932 -0.4868 0.1343 0.3710 0.1548 0.2518 -0.0599 -0.1677 -0.3973 -0.3623 72 O1 3d1+ -0.2426 0.2189 0.1917 -0.1973 0.0047 0.3460 0.2785 -0.3623 -0.4892 0.2266 73 O1 3d2+ -0.0007 -0.3199 0.1152 0.1663 0.1428 0.2554 -0.1979 -0.2959 0.4056 0.2564 74 O23 1s 0.2540 -0.6683 0.3355 -0.3555 0.0664 -0.4914 1.0389 -0.3197 0.6136 -0.8600 75 O23 1s 0.5197 -1.0353 0.4254 -0.7472 0.2050 -1.0060 1.7167 -0.8723 1.1223 -1.3354 76 O23 2px 0.0718 0.0063 -0.0161 -0.0134 0.0840 -0.0096 -0.0779 -0.1802 0.0327 0.1544 77 O23 2px -0.1867 0.0081 -0.0581 0.0248 -0.2227 -0.0872 0.2602 0.4822 -0.0527 -0.5427 78 O23 2px -0.1010 -0.1308 -0.0423 0.1363 -0.1602 0.2521 -0.3589 0.4138 -0.5641 0.1011 79 O23 2py 0.1226 0.0471 -0.0588 -0.1660 0.0435 -0.0180 -0.1347 -0.1040 -0.0958 0.2792 80 O23 2py -0.3256 -0.1413 0.0434 0.3979 -0.1194 -0.1462 0.4499 0.1645 0.4682 -0.9733 81 O23 2py -0.2245 0.0028 -0.3148 0.2667 -0.0867 0.4436 -0.6477 0.3146 -0.2635 0.2135 82 O23 2pz 0.0107 -0.0142 -0.0242 0.0268 0.0305 0.1473 0.1431 0.0908 0.1103 0.0626 83 O23 2pz -0.2893 -0.1317 -0.0827 -0.1895 -0.2518 -0.2955 -0.1877 -0.4061 -0.3571 -0.1197 84 O23 2pz -0.7838 -0.3754 -0.3495 -0.2788 -0.2348 0.1925 -0.1174 -0.2469 0.0546 0.1765 85 O23 3d2- 0.1701 -0.2690 -0.0569 -0.5152 -0.2591 0.4329 -0.3406 0.5688 -0.4854 0.4027 86 O23 3d1- 0.1024 -0.3407 -0.3630 0.0179 -0.6033 -0.5174 -0.4603 -0.5603 -0.5062 -0.1411 87 O23 3d0 0.1537 -0.0279 -0.6387 -0.3861 -0.1259 0.5214 -0.1529 0.1991 0.3310 -0.6348 88 O23 3d1+ -0.6420 -0.2214 -0.2068 -0.4554 0.9834 -0.3631 -0.2735 0.1752 -0.1771 -0.0918 89 O23 3d2+ 0.2302 -0.4832 0.7249 -0.5494 -0.2127 -0.2617 0.2044 0.3536 -0.1302 -0.2014 90 N12 1s 0.0012 -0.0004 -0.0015 0.0006 -0.0005 -0.0050 0.0077 -0.0010 0.0015 0.0118 91 N12 2px 0.0339 -0.0229 -0.0569 -0.0145 0.0094 -0.0220 0.0335 -0.0063 0.0184 0.0278 92 N12 2px -0.0080 -0.0455 -0.0091 0.2717 -0.0423 -0.0368 0.0595 0.1218 -0.0264 0.0298 93 N12 2py -0.0167 -0.0706 -0.0705 -0.0181 -0.0310 -0.0358 0.0590 -0.0402 0.0221 0.0506 94 N12 2py -0.0043 -0.0492 -0.0288 -0.1618 0.0665 -0.0526 0.0933 -0.0494 0.0310 0.0350 95 N12 2pz 0.0000 -0.0233 -0.0522 -0.0244 -0.0189 -0.0217 0.0570 -0.0263 0.0206 0.0451 96 N12 2pz -0.0393 -0.0607 0.0632 0.0325 -0.0750 0.0099 -0.0659 -0.1205 0.0551 0.0670 97 N3 1s -0.0010 -0.0010 -0.0005 -0.0007 0.0006 -0.0026 0.0037 0.0016 -0.0006 0.0069 98 N3 2px -0.0023 0.0538 0.0374 -0.0208 -0.0204 0.0250 -0.0371 -0.0419 0.0260 -0.0446 99 N3 2px 0.0045 0.0018 0.0391 0.0019 0.0372 0.0279 -0.0548 0.0321 -0.0044 -0.0304 100 N3 2pz 0.0030 -0.0336 -0.0048 0.0203 0.0160 -0.0139 0.0298 0.0231 -0.0132 0.0297 101 N3 2pz 0.0319 0.0601 -0.0607 -0.0304 0.0747 -0.0023 -0.0360 0.1227 -0.0548 0.0427 102 N45 1s -0.0002 0.0032 0.0011 -0.0012 0.0003 -0.0082 0.0017 -0.0023 -0.0024 0.0047 103 N45 2px 0.0119 0.0419 0.0138 -0.0302 0.0003 -0.0236 -0.0084 -0.0342 -0.0103 0.0100 104 N45 2px -0.2325 0.0132 0.0438 0.1387 0.0313 -0.0400 0.0703 0.0451 -0.1230 0.0220 105 N45 2py 0.0430 0.0573 0.0384 -0.0007 0.0518 -0.0449 -0.0137 -0.0223 -0.0232 0.0187 106 N45 2py 0.1670 0.0641 0.0800 -0.0787 -0.0566 -0.0636 0.1219 -0.0551 0.0039 -0.0076 107 N45 2pz -0.0395 -0.0517 -0.0154 0.0148 -0.0279 0.0469 -0.0018 0.0203 0.0207 -0.0111 108 N45 2pz -0.0141 -0.0030 -0.0766 -0.0365 -0.1402 0.0023 0.0695 0.0141 -0.0482 -0.0441 109 N6 1s 0.0011 0.0000 0.0020 0.0009 -0.0012 -0.0041 0.0005 0.0016 0.0027 0.0021 110 N6 2px 0.0405 -0.0151 -0.0385 -0.0155 0.0485 0.0254 0.0081 -0.0328 -0.0268 -0.0069 111 N6 2px -0.0044 -0.0508 -0.0185 -0.0020 -0.0305 0.0392 -0.0647 -0.0309 -0.0566 0.0009 112 N6 2pz 0.0320 0.0021 -0.0317 -0.0158 0.0281 0.0231 -0.0002 -0.0194 -0.0218 -0.0027 113 N6 2pz 0.0436 -0.0637 0.0188 0.0395 0.1542 -0.0069 0.0335 -0.0043 0.0456 -0.0252 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7282 2.8703 3.0792 3.2842 3.5298 4.9594 4.9634 5.0045 5.0117 5.2274 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0076 -0.2784 -0.0042 0.4798 0.4029 -0.0238 -0.0021 0.0184 0.0261 0.0151 2 FE1 1s -0.0255 -1.1467 -0.0183 2.1314 1.8638 -0.1168 -0.0106 0.0926 0.1310 0.0752 3 FE1 1s -0.0010 1.0307 0.0193 -2.3875 -2.3269 0.1571 0.0147 -0.1330 -0.1878 -0.1036 4 FE1 1s 0.0954 -0.2278 -0.0131 3.2486 3.2052 -0.3470 -0.0281 0.2092 0.2972 0.1621 5 FE1 1s -0.1172 -0.1437 0.0254 -1.4577 -1.0342 -0.1942 -0.0019 0.0533 0.0784 0.3117 6 FE1 1s 0.0004 -0.0046 0.0015 0.1937 0.0076 -0.0349 -0.0011 0.0061 0.0089 0.0405 7 FE1 2px 0.0796 -0.0001 0.0278 -0.0002 0.0000 0.0000 -0.0014 0.0026 -0.0019 -0.0001 8 FE1 2px 0.6472 -0.0012 0.2299 -0.0016 0.0003 0.0002 -0.0129 0.0237 -0.0174 -0.0006 9 FE1 2px -0.7690 0.0000 -0.2047 0.0022 0.0001 -0.0003 0.0191 -0.0357 0.0261 0.0013 10 FE1 2px -0.1515 0.0186 -0.8428 -0.0022 -0.0066 -0.0011 0.0024 0.0352 -0.0250 0.0035 11 FE1 2px -0.0192 0.0053 -0.1166 0.0020 0.0056 -0.0001 -0.0126 -0.0053 0.0046 0.0025 12 FE1 2pz 0.0116 0.0569 0.0004 -0.0138 -0.0028 0.0013 0.0001 -0.0008 -0.0011 -0.0007 13 FE1 2pz 0.0938 0.4659 0.0030 -0.1137 -0.0228 0.0111 0.0008 -0.0069 -0.0098 -0.0086 14 FE1 2pz -0.1130 -0.5516 -0.0039 0.2351 0.1722 -0.0277 -0.0023 0.0225 0.0315 0.0253 15 FE1 2pz 0.0030 -0.1639 -0.0019 -2.2407 -1.7838 0.2836 0.0196 -0.1430 -0.2053 -0.2203 16 FE1 2pz 0.0135 0.0506 -0.0051 -0.0497 0.0365 0.0760 0.0020 -0.0217 -0.0322 -0.1184 17 FE1 3d0 0.0079 -0.0427 -0.0004 -0.0620 -0.0511 0.0177 0.0013 -0.0101 -0.0146 -0.0081 18 FE1 3d0 -0.0165 0.1753 0.0033 0.3319 0.1136 -0.0653 -0.0039 0.0250 0.0369 0.0348 19 FE1 3d0 0.0033 -0.2112 -0.0075 1.0382 0.7083 -0.0587 -0.0081 0.0760 0.1062 0.0866 20 FE1 3d1+ -0.0712 0.0020 -0.1220 -0.0004 -0.0009 0.0001 -0.0020 -0.0024 0.0015 0.0005 21 FE1 3d1+ 0.4141 -0.0091 0.5894 -0.0005 0.0029 -0.0001 -0.0068 0.0302 -0.0214 -0.0030 22 FE1 3d1+ 0.0100 -0.0053 0.2659 0.0061 0.0054 -0.0010 0.0058 -0.0235 0.0157 -0.0024 23 FE1 3d2+ 0.0783 -0.0003 0.0354 -0.0001 -0.0003 0.0000 -0.0003 0.0011 -0.0008 0.0003 24 FE1 3d2+ -0.3597 0.0036 -0.2508 0.0001 0.0005 0.0000 0.0057 -0.0161 0.0119 -0.0005 25 FE1 3d2+ 0.1904 0.0062 -0.2724 0.0040 -0.0032 -0.0007 -0.0041 0.0252 -0.0203 0.0012 26 FE1 4f0 -0.0031 -0.0057 0.0006 0.0290 -0.0783 -0.0167 0.0024 -0.0576 -0.0796 -0.6923 27 FE1 4f1+ 0.0147 -0.0004 0.0390 0.0004 0.0011 -0.0002 -0.0133 0.0586 -0.0437 0.1495 28 FE1 4f2+ -0.0303 0.0007 -0.0599 0.0002 -0.0002 0.0003 0.0110 -0.0546 0.0409 0.0755 29 FE1 4f3+ -0.0032 -0.0129 0.0004 -0.0178 -0.0809 0.0247 0.0038 -0.0563 -0.0808 0.6963 30 FE2 1s -0.0005 -0.3613 -0.0070 -0.4674 0.2136 0.0163 -0.0001 0.0173 0.0233 -0.0194 31 FE2 1s 0.0013 -1.5681 -0.0315 -2.1449 1.0129 0.0815 -0.0007 0.0894 0.1207 -0.0967 32 FE2 1s -0.0168 1.6409 0.0356 2.5837 -1.3141 -0.1123 0.0019 -0.1353 -0.1829 0.1317 33 FE2 1s 0.0568 -1.4341 -0.0379 -3.7985 1.3981 0.1781 -0.0020 0.1910 0.2570 -0.2832 34 FE2 1s 0.0574 0.7623 -0.0152 1.4319 0.3266 0.2451 0.0049 -0.0825 -0.1207 -0.2752 35 FE2 1s 0.0153 -0.0215 -0.0013 -0.1768 -0.0207 0.0384 0.0019 -0.0129 -0.0182 -0.0364 36 FE2 2px 0.0061 -0.0002 0.0098 0.0001 0.0000 -0.0002 0.0001 0.0000 0.0002 -0.0002 37 FE2 2px 0.0492 -0.0016 0.0827 0.0005 0.0004 -0.0010 0.0003 0.0010 0.0005 -0.0018 38 FE2 2px -0.0946 0.0012 -0.0449 -0.0013 -0.0006 -0.0002 0.0017 0.0088 -0.0064 0.0026 39 FE2 2px 0.0554 0.0066 -0.5281 0.0070 -0.0015 0.0026 0.0167 -0.2129 0.1539 0.0030 40 FE2 2px -0.0564 0.0037 -0.0928 0.0025 0.0025 0.0023 -0.0007 -0.0066 0.0043 -0.0023 41 FE2 2pz -0.0037 -0.0279 -0.0004 -0.0071 0.0077 0.0011 -0.0004 0.0001 0.0001 -0.0006 42 FE2 2pz -0.0302 -0.2325 -0.0038 -0.0583 0.0658 0.0109 -0.0027 -0.0003 -0.0009 -0.0056 43 FE2 2pz 0.0364 0.3250 0.0066 0.2174 -0.1978 -0.0280 -0.0005 -0.0103 -0.0117 0.0177 44 FE2 2pz 0.0431 -0.5349 -0.0259 -2.6563 0.7015 0.2478 0.0009 0.1199 0.1501 -0.2291 45 FE2 2pz 0.0390 0.0762 -0.0046 -0.0317 0.1242 0.1071 0.0040 -0.0280 -0.0385 -0.0938 46 FE2 3d0 0.0057 -0.0068 0.0006 0.0866 -0.0258 -0.0079 -0.0003 0.0002 0.0006 0.0155 47 FE2 3d0 -0.0067 0.0343 -0.0017 -0.4114 -0.0051 0.0403 0.0017 -0.0063 -0.0106 -0.0595 48 FE2 3d0 0.0214 -0.4889 -0.0119 -1.1342 0.1365 0.1164 0.0045 0.0369 0.0468 -0.0378 49 FE2 3d1+ -0.0475 -0.0015 0.0848 -0.0008 0.0004 -0.0001 -0.0020 0.0171 -0.0127 -0.0001 50 FE2 3d1+ 0.0794 0.0073 -0.3992 0.0033 -0.0021 0.0006 0.0125 -0.0904 0.0664 0.0029 51 FE2 3d1+ -0.0499 0.0062 -0.1794 0.0103 0.0075 0.0005 0.0061 -0.0861 0.0592 0.0007 52 FE2 3d2+ -0.0133 -0.0011 0.0178 -0.0009 -0.0003 0.0000 0.0008 0.0091 -0.0067 -0.0003 53 FE2 3d2+ 0.0168 0.0048 -0.1392 0.0031 0.0020 0.0001 -0.0019 -0.0524 0.0381 0.0020 54 FE2 3d2+ 0.1307 -0.0022 -0.2052 -0.0087 -0.0132 0.0050 -0.0067 -0.0230 0.0167 -0.0011 55 FE2 4f0 0.0010 0.0003 -0.0004 0.0083 0.0897 0.7019 0.0514 -0.3993 -0.5713 -0.0184 56 FE2 4f1+ 0.0037 -0.0004 0.0376 0.0000 0.0004 -0.0259 0.8470 -0.4091 0.3298 0.0048 57 FE2 4f2+ -0.0036 -0.0009 0.0494 -0.0005 0.0007 0.0322 -0.5288 -0.6951 0.4773 0.0054 58 FE2 4f3+ -0.0014 0.0056 0.0006 0.0450 -0.0704 0.7086 0.0038 0.4135 0.5582 -0.0170 59 H1 1s 0.5103 0.2823 -0.3866 -0.0498 0.1114 -0.0034 -0.0063 0.0045 -0.0083 -0.0029 60 H1 1s -0.0548 0.0481 -0.1026 0.0583 -0.3529 0.0200 -0.0322 -0.0086 -0.0792 0.0055 61 H23 1s -0.6595 0.5736 0.3939 -0.1018 0.2378 -0.0079 0.0059 -0.0110 -0.0008 -0.0033 62 H23 1s 0.1025 0.0758 0.1167 0.1134 -0.7182 0.0372 0.0430 -0.1138 -0.0865 0.0309 63 O1 1s 0.0878 -0.2432 1.4270 0.2548 -0.9440 -0.0012 0.0038 0.0346 -0.2071 -0.0029 64 O1 1s 0.0456 -0.2270 2.5456 0.4201 -1.8810 -0.0011 0.0166 0.0358 -0.3979 -0.0090 65 O1 2px 0.1703 -0.0457 0.0892 0.0522 -0.1738 0.0003 -0.0127 0.0138 -0.0571 -0.0023 66 O1 2px -0.6664 -0.1660 -0.3627 -0.1698 0.9521 -0.0080 0.0357 -0.0151 0.2549 0.0074 67 O1 2px 0.0826 -0.2432 0.3402 -0.0347 0.4037 -0.0261 0.0224 0.0507 0.0436 -0.0130 68 O1 2pz -0.0944 0.0369 -0.0296 0.0555 0.0105 -0.0037 0.0096 0.0094 -0.0374 0.0014 69 O1 2pz 0.3335 -0.1433 0.1393 -0.4837 -0.0955 0.0366 -0.0167 -0.0563 0.1141 -0.0270 70 O1 2pz -0.0613 0.1361 -0.0110 0.7617 0.2383 -0.0159 0.0055 -0.0138 -0.0081 -0.0109 71 O1 3d0 0.3644 0.1495 -0.0350 -0.0271 0.1710 -0.0036 0.0011 0.0195 -0.0001 0.0010 72 O1 3d1+ -0.4655 0.1348 -0.1071 0.2357 0.0314 -0.0153 0.0008 0.0232 -0.0400 0.0130 73 O1 3d2+ -0.3164 -0.3554 0.5169 0.0871 -0.2316 0.0021 0.0007 0.0038 -0.0329 0.0003 74 O23 1s -0.2662 -0.4172 -1.4175 0.5257 -1.9159 0.0050 0.0117 -0.2973 -0.1532 0.0041 75 O23 1s -0.3203 -0.3282 -2.5169 0.8673 -3.8098 0.0131 0.0153 -0.5721 -0.3381 -0.0029 76 O23 2px 0.1250 0.0444 -0.0810 -0.0525 0.1731 -0.0009 0.0061 0.0411 0.0175 -0.0001 77 O23 2px -0.4431 0.1756 0.2628 0.1709 -0.9487 0.0094 -0.0019 -0.1589 -0.1282 0.0018 78 O23 2px 0.2852 0.2175 0.2364 0.0256 -0.4252 0.0221 0.0244 0.0104 -0.0879 0.0164 79 O23 2py 0.2050 0.0726 0.1450 -0.0929 0.3018 -0.0002 -0.0227 0.0700 0.0301 -0.0055 80 O23 2py -0.7939 0.3214 -0.5342 0.3022 -1.6499 0.0135 0.0675 -0.3282 -0.1822 0.0165 81 O23 2py -0.0171 0.3949 0.2808 0.0573 -0.7005 0.0382 0.0243 -0.0805 -0.0782 0.0285 82 O23 2pz 0.1128 0.0737 0.0306 0.1130 0.0225 -0.0050 -0.0077 -0.0538 -0.0237 0.0086 83 O23 2pz -0.3751 -0.2827 -0.1456 -0.9770 -0.1969 0.0665 0.0153 0.1630 0.0302 -0.0659 84 O23 2pz 0.0759 0.2886 0.0011 1.5439 0.4972 -0.0364 -0.0122 -0.0128 -0.0278 -0.0146 85 O23 3d2- 0.3331 -0.6226 -0.2167 0.1547 -0.4096 0.0044 -0.0022 -0.0324 -0.0294 0.0012 86 O23 3d1- -0.4866 -0.2335 -0.1095 -0.4151 -0.0564 0.0254 -0.0035 0.0525 0.0022 -0.0234 87 O23 3d0 -0.4914 0.3137 0.0345 -0.0542 0.3462 -0.0064 -0.0027 0.0006 0.0276 0.0005 88 O23 3d1+ -0.2193 -0.1352 -0.0377 -0.2370 -0.0306 0.0143 0.0075 0.0230 0.0066 -0.0150 89 O23 3d2+ -0.2339 0.3480 0.6708 -0.0912 0.2384 -0.0025 -0.0083 0.0384 0.0025 -0.0034 90 N12 1s 0.0045 0.0000 0.0069 -0.0048 -0.0061 0.0292 0.0094 -0.0358 -0.0380 -0.0326 91 N12 2px 0.0336 0.0059 0.0115 -0.0054 0.0044 0.0034 0.0010 -0.0054 -0.0034 -0.0030 92 N12 2px -0.0071 -0.0776 0.2214 0.1217 0.1013 -0.0023 -0.0040 0.0194 0.0129 -0.0004 93 N12 2py 0.0444 0.0101 0.0300 -0.0098 0.0075 0.0060 0.0011 -0.0045 -0.0092 -0.0068 94 N12 2py 0.0640 -0.1255 -0.0964 0.2159 0.1729 -0.0048 -0.0015 0.0304 0.0223 0.0058 95 N12 2pz 0.0378 -0.0067 0.0224 0.0082 0.0236 0.0035 0.0016 -0.0022 -0.0050 -0.0024 96 N12 2pz 0.0130 0.0922 -0.0798 0.1228 0.1608 -0.0133 -0.0023 0.0017 -0.0093 -0.0109 97 N3 1s -0.0024 0.0004 -0.0063 -0.0023 -0.0031 0.0146 -0.0049 -0.0077 -0.0267 -0.0252 98 N3 2px 0.0496 -0.0067 0.0344 0.0039 -0.0065 -0.0025 0.0000 0.0031 0.0031 0.0028 99 N3 2px 0.0432 0.0735 0.0328 -0.1225 -0.0997 0.0021 0.0001 -0.0011 -0.0257 -0.0031 100 N3 2pz -0.0250 -0.0027 -0.0222 0.0021 0.0089 0.0028 -0.0013 -0.0027 -0.0032 -0.0033 101 N3 2pz -0.0003 0.0446 0.0798 0.0654 0.0863 -0.0074 0.0018 -0.0081 0.0018 -0.0042 102 N45 1s 0.0002 -0.0046 0.0059 0.0135 -0.0044 -0.0271 0.0001 0.0109 -0.0399 0.0859 103 N45 2px 0.0003 0.0000 -0.0004 0.0089 0.0040 -0.0038 0.0026 0.0065 -0.0057 0.0065 104 N45 2px -0.0821 -0.1139 0.1739 -0.1284 0.0300 0.0021 -0.0029 0.0136 -0.0044 -0.0042 105 N45 2py -0.0034 -0.0010 0.0225 0.0153 0.0079 -0.0070 -0.0028 0.0044 -0.0056 0.0113 106 N45 2py 0.0520 -0.1932 -0.0680 -0.2288 0.0379 0.0121 0.0060 -0.0119 0.0215 -0.0065 107 N45 2pz 0.0034 0.0226 -0.0180 0.0027 -0.0088 0.0030 -0.0022 -0.0087 -0.0011 -0.0077 108 N45 2pz -0.0053 -0.0236 0.0622 0.1820 -0.1047 0.0128 0.0048 0.0233 -0.0280 0.0118 109 N6 1s 0.0008 -0.0015 -0.0061 0.0076 -0.0028 -0.0203 -0.0011 -0.0186 0.0052 0.0422 110 N6 2px -0.0061 0.0002 0.0192 -0.0083 -0.0038 0.0044 -0.0012 0.0081 -0.0050 -0.0065 111 N6 2px 0.0006 0.1075 0.0320 0.1257 -0.0275 -0.0057 0.0011 -0.0114 0.0018 0.0031 112 N6 2pz -0.0054 0.0105 0.0190 0.0006 -0.0044 0.0017 0.0023 0.0027 -0.0057 -0.0038 113 N6 2pz -0.0010 -0.0096 -0.0661 0.0959 -0.0506 0.0061 -0.0033 -0.0294 0.0147 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2324 5.2918 5.2935 5.4480 5.5460 5.5698 5.6785 40.1096 40.1392 40.4691 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0032 0.0250 -0.0377 0.0090 -0.0160 0.0000 -0.0007 -0.0001 -0.0007 0.0001 2 FE1 1s -0.0158 0.1291 -0.1951 0.0387 -0.0930 0.0004 -0.0043 0.0000 0.0001 -0.0005 3 FE1 1s 0.0213 -0.1970 0.2984 -0.0294 0.1746 -0.0023 0.0090 0.0007 0.0060 0.0009 4 FE1 1s -0.0315 0.3509 -0.5385 0.0092 -0.6192 0.0158 -0.0379 -0.0140 -0.1205 -0.0014 5 FE1 1s -0.0461 -0.1857 0.3056 -0.5493 1.1821 -0.0284 0.0882 -0.0724 -0.6234 -0.0103 6 FE1 1s -0.0069 -0.0103 0.0174 -0.0167 0.0314 -0.0006 0.0027 -0.0092 -0.0787 -0.0008 7 FE1 2px -0.0001 0.0014 0.0009 0.0000 0.0001 -0.0011 -0.0031 0.0471 -0.0058 1.2425 8 FE1 2px -0.0015 0.0138 0.0088 -0.0002 0.0013 -0.0106 -0.0304 0.0280 -0.0034 0.7955 9 FE1 2px 0.0084 -0.0081 -0.0055 0.0005 -0.0016 0.0234 0.0436 -0.0085 0.0011 -0.4210 10 FE1 2px 0.0114 -0.2509 -0.1654 -0.0151 -0.0018 -0.3147 -0.0362 -0.1245 0.0144 0.2349 11 FE1 2px -0.0009 -0.0124 -0.0067 -0.0085 -0.0159 -0.1524 0.1602 -0.0351 0.0041 0.0610 12 FE1 2pz 0.0001 0.0008 -0.0010 0.0025 0.0111 -0.0003 0.0007 0.0093 0.0855 0.0240 13 FE1 2pz 0.0009 0.0088 -0.0114 0.0234 0.1045 -0.0031 0.0072 0.0056 0.0519 0.0154 14 FE1 2pz -0.0029 0.0005 -0.0050 -0.0431 -0.1963 0.0057 -0.0131 -0.0028 -0.0261 -0.0083 15 FE1 2pz 0.0359 -0.2039 0.3250 0.0030 0.9419 -0.0196 0.0588 0.0251 0.2166 0.0067 16 FE1 2pz 0.0197 0.0318 -0.0564 0.0901 -0.2601 0.0065 -0.0192 0.0252 0.2163 0.0027 17 FE1 3d0 0.0013 -0.0016 0.0028 -0.0049 0.0212 -0.0003 0.0015 0.0001 0.0005 0.0001 18 FE1 3d0 -0.0057 0.0012 -0.0031 0.0434 -0.0875 -0.0001 -0.0056 -0.0028 -0.0239 -0.0003 19 FE1 3d0 -0.0142 0.0961 -0.1552 0.1249 -0.4369 0.0095 -0.0334 -0.0017 -0.0148 -0.0024 20 FE1 3d1+ 0.0034 -0.0205 -0.0139 -0.0004 0.0007 -0.0049 -0.0100 -0.0032 0.0004 -0.0015 21 FE1 3d1+ -0.0161 0.1162 0.0784 0.0021 -0.0065 0.0268 0.0886 0.0247 -0.0029 0.0154 22 FE1 3d1+ -0.0134 0.0919 0.0543 0.0118 0.0363 0.2846 -0.4388 0.0543 -0.0062 -0.0886 23 FE1 3d2+ 0.0013 0.0121 0.0084 0.0002 -0.0004 0.0058 0.0062 0.0004 0.0000 0.0013 24 FE1 3d2+ -0.0001 -0.0722 -0.0488 -0.0010 0.0038 -0.0303 -0.0591 -0.0072 0.0008 -0.0107 25 FE1 3d2+ -0.0185 -0.0276 -0.0179 -0.0009 -0.0186 0.0944 0.3472 -0.0238 0.0028 0.0607 26 FE1 4f0 0.1167 0.3760 -0.5681 -0.1667 0.0102 0.0022 0.0092 0.0002 0.0019 0.0000 27 FE1 4f1+ 0.8719 -0.3813 -0.2552 -0.0008 0.0070 -0.0278 0.0025 -0.0017 0.0002 -0.0003 28 FE1 4f2+ 0.4586 0.7338 0.4874 -0.0008 -0.0082 0.0217 -0.0296 0.0014 -0.0002 0.0004 29 FE1 4f3+ -0.1193 0.3826 -0.5728 -0.0802 -0.0656 0.0034 -0.0025 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0178 -0.0266 -0.0121 0.0146 -0.0005 0.0011 -0.0003 -0.0031 0.0000 31 FE2 1s 0.0162 0.0909 -0.1359 -0.0733 0.0765 -0.0019 0.0058 0.0033 0.0278 0.0000 32 FE2 1s -0.0219 -0.1317 0.1969 0.1459 -0.1157 0.0008 -0.0086 -0.0064 -0.0546 -0.0001 33 FE2 1s 0.0474 0.1519 -0.2227 -0.4739 0.4089 0.0012 0.0281 0.0107 0.0922 0.0025 34 FE2 1s 0.0416 0.1463 -0.2463 0.6163 -1.1504 0.0254 -0.0858 0.0826 0.7102 0.0083 35 FE2 1s 0.0059 0.0016 -0.0042 0.0120 -0.0364 0.0018 -0.0030 0.0067 0.0577 0.0013 36 FE2 2px -0.0011 0.0022 0.0014 -0.0001 0.0000 -0.0022 -0.0020 1.2342 -0.1438 -0.0485 37 FE2 2px -0.0109 0.0213 0.0139 -0.0007 0.0005 -0.0219 -0.0198 0.7900 -0.0921 -0.0331 38 FE2 2px 0.0152 -0.0311 -0.0203 0.0008 -0.0013 0.0283 0.0358 -0.4171 0.0486 0.0237 39 FE2 2px 0.0219 0.0096 0.0025 0.0070 0.0199 0.0926 -0.2747 0.2342 -0.0273 -0.1336 40 FE2 2px -0.0075 -0.0069 -0.0066 0.0089 0.0093 0.2169 -0.0774 0.0599 -0.0069 -0.0399 41 FE2 2pz 0.0001 0.0002 -0.0003 -0.0104 0.0029 0.0004 0.0001 0.1437 1.2330 -0.0014 42 FE2 2pz 0.0008 0.0017 -0.0022 -0.0999 0.0281 0.0042 0.0012 0.0924 0.7930 -0.0010 43 FE2 2pz -0.0026 -0.0146 0.0213 0.1910 -0.0556 -0.0078 -0.0026 -0.0500 -0.4287 0.0005 44 FE2 2pz 0.0367 0.0782 -0.1101 -0.7615 0.4965 0.0248 0.0302 0.0451 0.3875 0.0034 45 FE2 2pz 0.0144 0.0340 -0.0574 0.1660 -0.2557 0.0030 -0.0193 0.0226 0.1946 0.0034 46 FE2 3d0 -0.0025 -0.0078 0.0116 0.0178 -0.0150 -0.0006 -0.0010 -0.0005 -0.0044 0.0000 47 FE2 3d0 0.0097 0.0161 -0.0230 -0.0627 0.0856 0.0020 0.0056 0.0022 0.0193 0.0004 48 FE2 3d0 0.0063 0.0360 -0.0464 -0.2556 0.3362 -0.0105 0.0236 0.0128 0.1087 0.0005 49 FE2 3d1+ -0.0003 0.0058 0.0038 0.0004 -0.0004 0.0067 0.0067 0.0010 -0.0001 0.0032 50 FE2 3d1+ 0.0157 -0.0442 -0.0292 -0.0039 0.0025 -0.0702 -0.0486 -0.0115 0.0013 -0.0232 51 FE2 3d1+ 0.0039 0.0121 0.0029 0.0191 0.0179 0.5316 -0.1063 0.0910 -0.0105 -0.0625 52 FE2 3d2+ -0.0014 0.0031 0.0021 0.0005 -0.0004 0.0033 0.0069 0.0008 -0.0001 0.0003 53 FE2 3d2+ 0.0104 -0.0252 -0.0171 -0.0039 0.0025 -0.0417 -0.0449 -0.0075 0.0009 -0.0056 54 FE2 3d2+ 0.0026 0.0168 0.0122 0.0201 -0.0096 0.2607 0.2146 0.0555 -0.0066 -0.0206 55 FE2 4f0 0.0027 -0.0474 0.0750 0.0242 0.0570 -0.0092 0.0018 0.0002 0.0009 0.0000 56 FE2 4f1+ 0.0228 -0.0522 -0.0352 -0.0036 0.0026 0.0145 -0.0102 -0.0003 0.0000 -0.0018 57 FE2 4f2+ 0.0243 -0.0591 -0.0386 -0.0056 0.0025 0.0230 -0.0002 -0.0002 0.0000 -0.0013 58 FE2 4f3+ 0.0029 0.0430 -0.0660 -0.0520 -0.0064 0.0017 -0.0001 0.0001 0.0007 0.0000 59 H1 1s -0.0054 0.0004 0.0085 0.0045 0.0036 0.0269 0.0399 0.0147 0.0013 0.0145 60 H1 1s -0.0404 0.0025 0.0975 0.1467 0.0708 0.0091 0.0193 0.0313 -0.0166 0.0310 61 H23 1s 0.0066 -0.0114 0.0082 0.0041 0.0132 -0.0266 -0.0383 -0.0137 0.0077 -0.0147 62 H23 1s 0.0337 -0.1322 0.1042 0.2926 0.1476 -0.0311 -0.0041 -0.0358 -0.0216 -0.0304 63 O1 1s -0.0121 0.0510 0.2690 0.0818 0.0352 -0.0468 -0.0648 -0.0002 -0.0032 0.0027 64 O1 1s -0.0140 0.0747 0.5288 0.1869 0.1013 -0.1450 -0.2073 -0.0434 -0.0261 -0.0387 65 O1 2px -0.0174 0.0166 0.0704 0.0353 0.0156 0.0122 0.0197 0.0173 0.0021 0.0174 66 O1 2px 0.0556 -0.0319 -0.3282 -0.1986 -0.1010 -0.0620 -0.1059 -0.0532 0.0172 -0.0576 67 O1 2px 0.0245 0.0581 -0.0483 -0.1523 -0.0651 -0.1306 -0.2031 -0.0430 0.0266 -0.0437 68 O1 2pz -0.0130 -0.0074 -0.0311 0.0002 -0.0007 -0.0114 0.0061 0.0007 0.0043 -0.0015 69 O1 2pz 0.0329 0.0514 0.1163 -0.0372 0.0673 0.0653 -0.0277 0.0308 0.0030 -0.0234 70 O1 2pz -0.0032 0.0564 -0.0833 0.2190 -0.4077 0.0728 -0.0577 0.0956 0.0396 -0.0920 71 O1 3d0 0.0034 0.0175 -0.0003 -0.0152 -0.0133 0.0103 0.0126 0.0027 0.0041 0.0028 72 O1 3d1+ -0.0058 -0.0256 -0.0446 0.0113 -0.0189 -0.0023 -0.0033 0.0005 -0.0006 -0.0050 73 O1 3d2+ -0.0033 0.0110 0.0466 0.0152 0.0063 0.0054 0.0088 0.0039 0.0001 0.0055 74 O23 1s 0.0149 -0.3759 0.2207 0.1664 0.0648 0.0342 0.0668 -0.0009 -0.0064 -0.0028 75 O23 1s 0.0221 -0.7360 0.4695 0.3859 0.1759 0.1154 0.2165 0.0327 -0.0661 0.0402 76 O23 2px 0.0055 0.0508 -0.0255 -0.0346 -0.0169 -0.0016 -0.0123 0.0086 -0.0052 0.0087 77 O23 2px -0.0065 -0.1982 0.1737 0.1939 0.1089 -0.0175 0.0140 -0.0361 -0.0068 -0.0345 78 O23 2px 0.0058 0.0245 0.1055 0.1536 0.0726 0.0662 0.1399 -0.0610 -0.0145 -0.0477 79 O23 2py -0.0233 0.0841 -0.0469 -0.0580 -0.0317 0.0205 0.0265 0.0134 -0.0088 0.0155 80 O23 2py 0.0694 -0.4080 0.2590 0.3297 0.1955 -0.0940 -0.1079 -0.0450 -0.0137 -0.0465 81 O23 2py 0.0145 -0.0818 0.0949 0.2470 0.1487 -0.2113 -0.2946 -0.0231 -0.0347 -0.0215 82 O23 2pz 0.0107 0.0441 -0.0235 0.0018 -0.0003 0.0106 -0.0057 0.0008 0.0086 0.0017 83 O23 2pz -0.0153 -0.1650 0.0561 -0.0837 0.1278 -0.0623 0.0381 -0.0286 0.0164 0.0236 84 O23 2pz 0.0044 0.0999 -0.1765 0.4144 -0.8241 -0.0486 -0.0316 -0.0781 0.1108 0.0929 85 O23 3d2- -0.0037 -0.0458 0.0373 0.0256 0.0130 -0.0052 -0.0042 -0.0055 0.0016 -0.0069 86 O23 3d1- 0.0054 -0.0566 0.0100 -0.0184 0.0342 0.0013 -0.0048 -0.0031 0.0013 -0.0010 87 O23 3d0 -0.0037 -0.0011 -0.0251 -0.0316 -0.0240 -0.0073 -0.0151 -0.0011 0.0090 -0.0031 88 O23 3d1+ -0.0064 -0.0288 0.0082 -0.0116 0.0191 -0.0061 0.0078 0.0067 -0.0002 -0.0085 89 O23 3d2+ -0.0127 0.0507 -0.0054 -0.0143 -0.0077 0.0063 0.0083 -0.0021 -0.0003 -0.0007 90 N12 1s 0.0155 -0.0570 0.1039 -0.3437 -1.1967 -0.1142 0.7731 -0.0026 -0.0006 -0.0036 91 N12 2px 0.0023 0.0029 0.0105 -0.0218 -0.0594 0.0013 0.0239 0.0022 0.0004 0.0028 92 N12 2px 0.0036 0.0362 -0.0062 0.0358 0.0299 -0.0806 0.0399 -0.0102 0.0146 -0.0242 93 N12 2py -0.0014 -0.0018 0.0142 -0.0383 -0.1045 -0.0143 0.0655 -0.0007 0.0012 0.0059 94 N12 2py -0.0044 0.0074 -0.0518 0.0672 0.0623 0.0537 0.0054 0.0057 0.0227 0.0177 95 N12 2pz 0.0026 0.0046 0.0030 -0.0282 -0.0824 -0.0132 0.0459 0.0007 0.0014 0.0046 96 N12 2pz -0.0020 -0.0157 -0.0308 0.0079 0.0325 -0.0235 0.0413 -0.0117 -0.0041 0.0163 97 N3 1s -0.0023 -0.0538 0.0206 -0.1542 -0.5081 0.1710 -0.8909 0.0025 -0.0007 0.0031 98 N3 2px -0.0020 0.0102 0.0028 0.0121 0.0251 -0.0092 0.0364 0.0003 -0.0007 0.0062 99 N3 2px 0.0010 -0.0207 0.0174 -0.0388 -0.0360 0.0103 0.0182 -0.0048 -0.0129 0.0029 100 N3 2pz -0.0018 -0.0081 -0.0029 -0.0193 -0.0576 0.0245 -0.0913 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0023 0.0334 0.0103 0.0036 0.0196 0.0219 -0.0362 0.0107 -0.0039 -0.0157 102 N45 1s -0.0035 -0.1143 0.1453 -1.0808 0.3639 0.8976 0.1747 -0.0013 0.0188 -0.0022 103 N45 2px -0.0006 -0.0084 0.0094 -0.0581 0.0144 0.0294 0.0096 0.0022 -0.0060 0.0018 104 N45 2px -0.0046 0.0230 -0.0117 0.0557 0.0212 0.0693 -0.0603 -0.0271 -0.0077 -0.0110 105 N45 2py -0.0015 -0.0104 0.0190 -0.1007 0.0263 0.0811 0.0099 0.0043 -0.0104 -0.0012 106 N45 2py 0.0042 0.0266 -0.0266 0.1010 0.0208 -0.0443 0.0580 0.0144 -0.0206 0.0035 107 N45 2pz 0.0001 0.0061 -0.0112 0.0745 -0.0227 -0.0570 -0.0045 -0.0036 0.0066 -0.0001 108 N45 2pz -0.0023 0.0003 -0.0059 -0.0211 0.0094 -0.0477 0.0087 -0.0143 0.0187 0.0119 109 N6 1s -0.0203 -0.0366 0.0909 -0.5991 0.1724 -0.8279 -0.1509 0.0045 0.0088 0.0022 110 N6 2px 0.0019 0.0074 -0.0104 0.0627 -0.0137 0.0759 0.0117 0.0068 0.0049 -0.0001 111 N6 2px -0.0011 -0.0020 0.0242 -0.0510 -0.0165 0.0179 0.0151 0.0025 0.0106 -0.0020 112 N6 2pz 0.0019 0.0044 -0.0051 0.0414 -0.0102 0.0525 0.0032 0.0047 0.0026 0.0002 113 N6 2pz -0.0010 0.0053 -0.0006 -0.0100 0.0071 0.0434 -0.0078 0.0173 0.0066 -0.0122 Orbital 111 112 113 Energy 40.5120 56.1650 56.5560 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.2954 -1.6726 2 FE1 1s -0.0260 0.2714 -1.6354 3 FE1 1s 0.0494 -0.1386 0.9790 4 FE1 1s -0.0778 0.0280 -0.8399 5 FE1 1s -0.4969 0.1815 0.4872 6 FE1 1s -0.0400 -0.0077 -0.0203 7 FE1 2px -0.0239 0.0000 0.0000 8 FE1 2px -0.0153 0.0000 0.0000 9 FE1 2px 0.0081 0.0000 0.0000 10 FE1 2px -0.0046 0.0000 0.0000 11 FE1 2px -0.0012 0.0000 -0.0001 12 FE1 2pz 1.2409 -0.0030 0.0111 13 FE1 2pz 0.7970 -0.0047 0.0200 14 FE1 2pz -0.4283 0.0060 -0.0452 15 FE1 2pz 0.3454 0.1159 0.4119 16 FE1 2pz 0.1348 -0.0285 -0.0374 17 FE1 3d0 0.0037 0.0039 0.0085 18 FE1 3d0 -0.0133 -0.0343 -0.0405 19 FE1 3d0 -0.1290 -0.0538 -0.2264 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0017 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0012 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0005 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0031 30 FE2 1s 0.0009 1.6708 0.3047 31 FE2 1s -0.0005 1.6267 0.3143 32 FE2 1s -0.0060 -0.9604 -0.2106 33 FE2 1s 0.1320 0.7480 0.2866 34 FE2 1s 0.3969 -0.4045 -0.3268 35 FE2 1s 0.0638 0.0139 0.0149 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0027 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0875 0.0123 0.0001 42 FE2 2pz -0.0592 0.0216 0.0009 43 FE2 2pz 0.0332 -0.0460 -0.0072 44 FE2 2pz 0.1742 0.3111 0.2532 45 FE2 2pz 0.1648 -0.0365 -0.0431 46 FE2 3d0 0.0003 -0.0070 -0.0073 47 FE2 3d0 0.0194 0.0282 0.0504 48 FE2 3d0 0.0363 0.1859 0.1327 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0013 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0011 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0026 0.0000 59 H1 1s -0.0043 -0.0013 0.0018 60 H1 1s 0.0098 -0.0611 0.0414 61 H23 1s -0.0078 -0.0026 0.0035 62 H23 1s 0.0213 -0.1223 0.0830 63 O1 1s -0.0022 -0.0340 0.0227 64 O1 1s 0.0262 -0.0977 0.0742 65 O1 2px -0.0073 -0.0089 0.0055 66 O1 2px -0.0007 0.0871 -0.0651 67 O1 2px -0.0201 0.0918 -0.0646 68 O1 2pz 0.0037 -0.0041 -0.0046 69 O1 2pz 0.0032 0.0461 0.0636 70 O1 2pz 0.0075 -0.1017 -0.1442 71 O1 3d0 -0.0056 0.0010 -0.0026 72 O1 3d1+ 0.0020 -0.0105 -0.0133 73 O1 3d2+ -0.0027 -0.0055 0.0036 74 O23 1s -0.0043 -0.0681 0.0454 75 O23 1s 0.0502 -0.1954 0.1485 76 O23 2px 0.0068 0.0089 -0.0055 77 O23 2px 0.0024 -0.0871 0.0651 78 O23 2px 0.0217 -0.0918 0.0648 79 O23 2py 0.0118 0.0153 -0.0095 80 O23 2py 0.0039 -0.1508 0.1128 81 O23 2py 0.0366 -0.1591 0.1119 82 O23 2pz 0.0073 -0.0082 -0.0093 83 O23 2pz 0.0050 0.0923 0.1272 84 O23 2pz 0.0096 -0.2037 -0.2887 85 O23 3d2- -0.0044 -0.0096 0.0062 86 O23 3d1- -0.0033 0.0182 0.0230 87 O23 3d0 -0.0111 0.0021 -0.0053 88 O23 3d1+ -0.0017 0.0105 0.0133 89 O23 3d2+ 0.0026 0.0055 -0.0036 90 N12 1s -0.0188 -0.0040 -0.0023 91 N12 2px 0.0057 0.0011 -0.0006 92 N12 2px 0.0044 0.0038 -0.0395 93 N12 2py 0.0099 0.0019 -0.0011 94 N12 2py 0.0066 0.0065 -0.0685 95 N12 2pz 0.0060 0.0021 -0.0028 96 N12 2pz 0.0193 -0.0085 -0.0302 97 N3 1s -0.0095 -0.0020 -0.0012 98 N3 2px -0.0060 -0.0011 0.0006 99 N3 2px -0.0041 -0.0038 0.0395 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0101 -0.0043 -0.0152 102 N45 1s -0.0005 0.0010 0.0055 103 N45 2px -0.0002 0.0009 -0.0009 104 N45 2px -0.0056 0.0389 0.0117 105 N45 2py -0.0003 0.0015 -0.0016 106 N45 2py -0.0102 0.0675 0.0204 107 N45 2pz 0.0008 -0.0030 0.0011 108 N45 2pz -0.0045 -0.0242 -0.0176 109 N6 1s -0.0003 0.0005 0.0028 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0059 -0.0389 -0.0117 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0019 -0.0121 -0.0089 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2519 -2.9664 -1.5316 -0.9077 -0.8375 -0.7817 -0.7725 -0.7317 -0.7147 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0038 1 FE1 2py -0.0001 0.1108 -0.0048 0.0062 -0.0017 -0.0097 -0.0016 0.0054 -0.0004 0.0004 2 FE1 2py -0.0006 0.7329 -0.0336 0.0441 -0.0117 -0.0691 -0.0110 0.0383 -0.0031 0.0029 3 FE1 2py 0.0000 0.3970 -0.0120 0.0193 -0.0108 -0.0331 -0.0118 0.0479 -0.0043 -0.0028 4 FE1 2py -0.0040 0.0063 0.0165 -0.0087 0.0474 0.0838 -0.0354 -0.0006 0.0030 -0.0004 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0117 -0.0350 0.0604 0.1071 -0.2414 0.0209 0.0200 6 FE1 3d2- -0.0002 0.0006 -0.0093 0.0160 0.0052 -0.0269 0.0529 -0.0208 -0.0022 -0.8265 7 FE1 3d2- -0.0001 0.0008 -0.0065 0.0038 0.0034 -0.0101 0.0472 -0.0322 -0.0003 -0.2544 8 FE1 3d2- 0.0037 -0.0006 -0.0055 0.0315 0.0710 -0.0050 -0.0218 -0.0844 0.0112 0.0234 9 FE1 3d1- 0.0000 0.0002 -0.0136 0.0433 -0.0055 -0.0281 0.0202 -0.0495 0.0047 0.1493 10 FE1 3d1- 0.0011 0.0011 -0.0108 0.0200 -0.0054 -0.0120 0.0224 -0.0668 0.0063 0.0548 11 FE1 3d1- -0.0009 0.0001 0.0041 -0.0092 -0.0510 0.0074 0.1280 -0.2113 0.0148 0.0287 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0003 0.0010 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0002 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0044 0.0062 -0.0093 0.0082 -0.0016 0.0007 0.0002 -0.0001 16 FE2 2py -0.7497 -0.0010 -0.0312 0.0447 -0.0673 0.0594 -0.0117 0.0054 0.0016 -0.0005 17 FE2 2py -0.3818 -0.0006 -0.0076 0.0100 -0.0469 0.0183 0.0041 0.0093 0.0000 -0.0043 18 FE2 2py 0.0036 0.0001 0.0314 -0.0634 0.0543 -0.1162 0.0680 -0.0629 -0.0093 0.0166 19 FE2 2py 0.0004 0.0000 -0.0013 0.0132 0.2583 -0.0450 -0.1073 0.0105 0.0031 0.0118 20 FE2 3d2- -0.0011 0.0002 -0.0130 0.0375 0.0658 0.0787 0.0107 0.0332 -0.0071 -0.2120 21 FE2 3d2- 0.0001 -0.0001 -0.0102 0.0214 0.0618 0.0446 0.0016 0.0247 -0.0041 -0.0477 22 FE2 3d2- -0.0044 -0.0008 -0.0016 0.0188 0.0729 0.0380 0.0374 -0.0889 0.0017 0.0250 23 FE2 3d1- 0.0027 0.0001 0.0206 -0.0903 -0.0729 -0.0539 0.0594 0.0058 -0.0064 0.1641 24 FE2 3d1- 0.0017 0.0005 0.0161 -0.0520 -0.0815 -0.0240 0.0485 0.0047 -0.0041 0.0380 25 FE2 3d1- 0.0002 -0.0004 0.0066 -0.0467 -0.1835 -0.0062 0.1390 -0.0641 -0.0123 -0.0067 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0003 0.0002 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0010 0.0019 0.0016 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0016 0.0005 0.0005 -0.0003 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1620 -0.3184 0.0273 0.0050 -0.0681 -0.0379 0.0081 -0.0160 30 H23 1s -0.0033 0.0008 -0.0174 -0.1366 -0.1301 -0.0138 -0.0470 0.1192 -0.0141 -0.0407 31 O1 2py -0.0005 0.0006 0.0039 -0.0711 0.1279 0.1052 0.4209 0.2313 0.2990 0.0499 32 O1 2py -0.0009 0.0012 0.0010 -0.0539 0.0954 0.0868 0.3440 0.2071 0.2520 0.0490 33 O1 2py -0.0006 -0.0003 0.0008 -0.0165 -0.1113 0.0026 0.0611 0.1797 0.0609 -0.0159 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 0.0000 0.0003 0.0021 0.0016 0.0035 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0002 -0.0015 -0.0017 -0.0014 -0.0013 36 O23 1s -0.0034 0.0064 0.6240 -0.0947 -0.0224 0.0151 -0.0534 0.0084 0.0058 -0.0477 37 O23 1s 0.0085 -0.0074 -0.7405 0.1502 -0.0640 -0.0350 0.1256 0.1228 -0.0310 0.0832 38 O23 2px 0.0027 -0.0033 0.0216 0.3997 -0.1218 -0.0972 -0.2130 -0.0605 0.6530 -0.0189 39 O23 2px 0.0009 -0.0027 0.0035 0.3285 -0.1175 -0.0839 -0.1710 -0.0387 0.5441 -0.0152 40 O23 2px 0.0002 -0.0002 0.0106 0.0651 -0.0155 -0.0086 -0.0384 -0.0409 0.1495 0.0094 41 O23 2py 0.0034 -0.0045 0.0463 0.5585 0.0251 0.0361 0.2959 0.1022 -0.3962 0.0682 42 O23 2py 0.0004 -0.0021 0.0121 0.4667 -0.0343 0.0254 0.2430 0.1326 -0.3396 0.0737 43 O23 2py -0.0043 -0.0010 0.0215 0.0842 -0.2234 -0.0149 0.0241 0.2361 -0.1145 -0.0139 44 O23 2pz -0.0042 -0.0052 0.0049 -0.0423 -0.0276 -0.7544 0.2431 -0.0948 -0.0067 0.0237 45 O23 2pz -0.0061 -0.0048 0.0073 -0.0255 0.0219 -0.6287 0.1600 -0.0447 -0.0042 0.0303 46 O23 2pz -0.0078 0.0012 0.0028 -0.0184 -0.2019 -0.0391 0.2464 -0.2079 0.0068 0.0195 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0008 0.0005 -0.0017 -0.0006 -0.0043 -0.0006 48 O23 3d1- -0.0015 -0.0017 0.0008 -0.0030 0.0044 -0.0013 -0.0046 0.0030 0.0019 -0.0019 49 O23 3d0 0.0007 -0.0007 0.0073 0.0166 -0.0025 0.0051 0.0034 0.0043 -0.0010 -0.0009 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0038 -0.0015 -0.0008 0.0028 -0.0035 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0007 0.0000 0.0023 0.0006 -0.0063 0.0020 52 N12 1s -0.0001 0.0020 -0.0004 0.0019 0.0050 0.0261 0.0483 -0.1283 0.0113 0.0061 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0157 -0.0689 -0.1189 0.3226 -0.0263 -0.0262 54 N12 2px -0.0015 -0.0011 0.0030 -0.0121 -0.0262 -0.0639 -0.1147 0.3273 -0.0336 -0.0322 55 N12 2py 0.0000 -0.0024 0.0004 -0.0082 -0.0268 -0.1117 -0.2071 0.5502 -0.0499 -0.0345 56 N12 2py -0.0005 -0.0036 -0.0041 -0.0036 -0.0320 -0.1495 -0.2603 0.6910 -0.0590 -0.0687 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0055 -0.0241 -0.0986 -0.1750 0.4563 -0.0398 -0.0248 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0001 -0.0071 -0.0967 -0.2183 0.5456 -0.0472 -0.0566 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0002 0.0036 -0.0003 -0.0034 0.0017 0.0052 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0086 -0.0210 -0.0302 0.0616 -0.0071 -0.0067 61 N45 1s -0.0020 0.0000 -0.0008 0.0157 0.1313 -0.0123 -0.0388 -0.0094 0.0034 0.0057 62 N45 2px 0.0013 0.0000 0.0004 -0.0373 -0.3284 0.0364 0.0939 0.0268 -0.0059 -0.0186 63 N45 2px 0.0034 0.0004 0.0012 -0.0351 -0.3255 0.0191 0.0726 0.0447 -0.0050 -0.0267 64 N45 2py 0.0021 0.0000 0.0014 -0.0648 -0.5631 0.0534 0.1610 0.0426 -0.0158 -0.0309 65 N45 2py 0.0054 -0.0002 -0.0041 -0.0711 -0.7208 0.0812 0.2023 0.0537 -0.0203 -0.0497 66 N45 2pz -0.0020 0.0000 -0.0006 0.0509 0.4625 -0.0475 -0.1252 -0.0338 0.0107 0.0263 67 N45 2pz -0.0011 0.0001 -0.0041 0.0643 0.4960 -0.0415 -0.1904 -0.0167 0.0197 0.0332 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0037 -0.0049 -0.0008 -0.0014 0.0017 0.0007 69 N6 2py -0.0007 -0.0005 -0.0030 -0.0037 -0.0679 0.0236 0.0354 -0.0112 -0.0017 -0.0015 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1626 -0.1316 -0.0822 -0.0556 -0.0294 -0.0216 -0.0142 Occ. No. 1.0520 0.9950 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0018 -0.0001 -0.0019 0.0017 -0.0024 -0.0006 0.0011 0.0003 0.0004 2 FE1 2py -0.0014 0.0129 -0.0004 -0.0136 0.0122 -0.0176 -0.0045 0.0078 0.0023 0.0030 3 FE1 2py -0.0031 -0.0047 -0.0019 0.0079 -0.0005 -0.0155 0.0006 0.0116 0.0052 -0.0030 4 FE1 2py -0.0056 -0.0351 0.0401 -0.2848 0.0844 0.5087 0.2245 -0.2222 -0.0849 0.1734 5 FE1 2py 0.0088 0.0560 -0.0057 0.1695 -2.3016 -0.2011 -1.2022 -0.3223 -0.1477 0.3897 6 FE1 3d2- 0.0161 -0.2219 0.2158 0.0144 0.0016 0.0141 0.0192 0.0016 -0.0035 -0.0483 7 FE1 3d2- 0.0083 -0.0586 0.0616 0.0143 -0.0118 -0.0232 -0.0145 -0.0147 -0.0058 -0.0283 8 FE1 3d2- 0.0112 0.0427 0.0387 -0.0650 0.2747 0.4539 0.3700 0.4761 0.1174 -0.0752 9 FE1 3d1- -0.2854 -0.8095 -0.1481 0.0060 0.0217 0.0213 0.0292 0.0083 0.0041 0.0466 10 FE1 3d1- -0.0938 -0.2535 -0.0505 0.0179 -0.0020 -0.0101 0.0010 0.0058 0.0043 0.0325 11 FE1 3d1- 0.0265 0.1021 -0.0478 0.0655 0.3068 -0.2397 0.0310 -0.1123 -0.0318 -0.0765 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0004 0.0000 0.0018 14 FE1 4f1- 0.0000 0.0003 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0001 -0.0005 15 FE2 2py -0.0004 0.0001 0.0022 -0.0037 -0.0004 -0.0018 -0.0019 0.0042 0.0015 0.0033 16 FE2 2py -0.0028 0.0005 0.0161 -0.0271 -0.0028 -0.0131 -0.0138 0.0308 0.0109 0.0246 17 FE2 2py 0.0011 -0.0002 -0.0077 0.0065 -0.0106 -0.0029 -0.0038 0.0018 0.0042 0.0206 18 FE2 2py 0.0141 0.0328 -0.0461 -0.2203 0.2424 0.3391 0.3325 -0.0164 -0.0415 -0.3681 19 FE2 2py -0.0012 -0.0157 0.0611 1.5944 1.3863 -1.0732 -0.0011 1.5651 0.3629 -0.5931 20 FE2 3d2- -0.6917 0.2873 -0.4652 0.0081 0.0007 0.0507 -0.0283 -0.0199 -0.0039 0.0107 21 FE2 3d2- -0.1643 0.0601 -0.0942 0.0120 0.0164 -0.0088 -0.0067 -0.0043 0.0026 -0.0085 22 FE2 3d2- 0.0192 0.0267 0.0356 -0.1097 -0.2839 0.2259 0.0487 0.1277 -0.0396 0.1647 23 FE2 3d1- -0.5072 0.0738 0.7324 0.0224 0.0244 -0.0040 -0.0332 -0.0201 -0.0062 -0.0053 24 FE2 3d1- -0.1203 0.0181 0.1537 -0.0213 0.0098 0.0448 -0.0036 -0.0129 -0.0015 0.0047 25 FE2 3d1- 0.0276 0.0458 -0.1181 0.2626 0.1522 -0.1749 0.0551 0.2674 0.0071 -0.0853 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0021 0.0000 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0005 0.0005 0.0010 -0.0008 -0.0023 -0.0009 -0.0007 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0005 0.0017 0.0005 0.0006 29 H23 1s -0.0023 -0.0363 -0.0428 0.0011 0.0096 -0.0509 -0.0747 -0.0282 -0.0109 -0.0427 30 H23 1s -0.0099 -0.0638 -0.0749 -0.2441 0.0407 0.6666 0.5960 -0.2121 -0.0216 0.1703 31 O1 2py 0.0469 -0.0340 -0.0166 -0.0464 0.0337 0.0703 -0.0214 0.0822 -0.0332 -0.0402 32 O1 2py 0.0424 -0.0376 -0.0180 -0.0060 0.0237 0.0933 -0.0196 0.1522 -0.0594 -0.0734 33 O1 2py -0.0063 -0.0402 -0.0433 -0.3019 0.1543 -0.2533 0.0899 -1.0346 0.2121 0.2928 34 O1 3d2- 0.0002 -0.0007 -0.0003 -0.0014 0.0006 -0.0026 -0.0022 -0.0013 0.0018 0.0017 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0003 -0.0015 0.0016 -0.0040 0.0007 -0.0020 0.0057 36 O23 1s -0.0141 -0.0616 -0.0681 -0.0511 0.0303 -0.0752 -0.0820 0.0239 0.0024 -0.0119 37 O23 1s 0.0324 0.1034 0.0886 0.3414 -0.1702 0.0069 0.0748 -0.0313 -0.0277 -0.0080 38 O23 2px -0.0404 0.0666 0.0671 0.0084 -0.0028 -0.1321 -0.0605 -0.0760 -0.0883 -0.0186 39 O23 2px -0.0332 0.0794 0.0676 -0.0744 0.0312 -0.1068 -0.0615 -0.1403 -0.1773 -0.0331 40 O23 2px 0.0096 0.0380 0.0293 -0.2873 0.0137 1.5596 1.2525 0.3767 0.6317 0.3303 41 O23 2py 0.0291 0.0454 0.0825 -0.0902 0.0676 -0.0945 -0.1687 -0.0413 0.0218 -0.0991 42 O23 2py 0.0323 0.0600 0.0814 -0.1642 0.1056 -0.0254 -0.1976 -0.1036 0.0316 -0.1661 43 O23 2py 0.0030 -0.0136 -0.0397 -1.0077 0.3370 2.3770 2.6006 -0.6422 -0.3238 0.9478 44 O23 2pz -0.0132 0.1096 -0.1578 -0.0725 -0.0822 -0.0167 -0.0237 0.1025 0.0315 -0.0316 45 O23 2pz -0.0116 0.1109 -0.1383 -0.1049 -0.0895 0.0021 -0.0384 0.1301 0.0516 -0.0430 46 O23 2pz 0.0218 0.1034 -0.0965 -0.1071 -1.0178 0.0310 -0.3902 -1.0183 -0.3865 0.9998 47 O23 3d2- -0.0003 -0.0039 -0.0029 0.0038 -0.0022 0.0020 0.0034 -0.0032 -0.0020 0.0018 48 O23 3d1- -0.0016 -0.0050 0.0029 -0.0011 -0.0025 0.0016 -0.0003 0.0014 0.0032 -0.0008 49 O23 3d0 0.0002 0.0021 0.0037 -0.0068 0.0028 -0.0038 0.0001 0.0039 0.0012 0.0046 50 O23 3d1+ -0.0012 -0.0030 0.0011 -0.0004 0.0002 -0.0013 0.0045 0.0015 -0.0043 -0.0051 51 O23 3d2+ 0.0004 0.0015 0.0015 -0.0038 0.0020 -0.0039 -0.0041 0.0023 -0.0022 0.0004 52 N12 1s 0.0034 0.0195 -0.0011 -0.0106 0.0133 -0.0069 0.0028 0.0000 -0.0003 0.0089 53 N12 2px -0.0102 -0.0550 0.0037 -0.0008 0.0419 -0.0220 0.0176 -0.0411 0.0160 0.1978 54 N12 2px -0.0213 -0.0918 -0.0096 0.0060 0.1303 -0.1656 -0.0279 -0.2186 -0.0190 0.6236 55 N12 2py -0.0204 -0.1005 0.0040 0.0195 -0.0051 0.0344 0.0335 -0.0045 -0.0018 -0.0197 56 N12 2py -0.0433 -0.1889 0.0059 -0.0428 0.2130 0.1578 0.1604 -0.0776 0.0006 -0.0117 57 N12 2pz -0.0186 -0.0835 0.0011 -0.0042 0.0264 0.0380 0.0288 0.0435 -0.0065 -0.1831 58 N12 2pz -0.0353 -0.1561 0.0174 -0.0730 0.1768 0.1960 0.1412 0.1197 -0.0010 -0.5397 59 N3 2py -0.0014 -0.0025 -0.0012 0.0094 -0.0343 0.0295 -0.0010 0.0184 0.0006 -0.1336 60 N3 2py -0.0033 -0.0143 0.0107 -0.0264 0.0102 0.2058 0.1050 0.1292 -0.0047 -0.3948 61 N45 1s -0.0031 -0.0030 0.0281 -0.0268 -0.0044 -0.0038 0.0033 0.0148 0.0062 0.0065 62 N45 2px 0.0037 0.0083 -0.0785 -0.0490 -0.0480 -0.0889 0.1439 -0.0478 0.3028 -0.0486 63 N45 2px 0.0043 0.0009 -0.0946 -0.1652 -0.0860 -0.2993 0.4695 -0.1709 0.9561 -0.2372 64 N45 2py 0.0132 0.0143 -0.1372 0.0431 -0.0032 0.0556 0.0822 -0.2372 -0.2356 -0.0589 65 N45 2py 0.0163 0.0251 -0.2109 -0.0961 -0.0542 0.1826 0.3407 -0.7724 -0.7426 -0.2757 66 N45 2pz -0.0129 -0.0103 0.1098 0.0035 -0.0161 -0.1427 0.2109 -0.1284 -0.0264 -0.1157 67 N45 2pz -0.0158 -0.0306 0.1704 0.0250 0.0221 -0.2933 0.6321 -0.3959 -0.0510 -0.3663 68 N6 2py 0.0034 -0.0001 -0.0003 0.0648 0.0454 0.1287 -0.0938 -0.1789 0.1323 -0.0387 69 N6 2py 0.0041 0.0114 -0.0216 0.0985 0.0672 0.4397 -0.2579 -0.5388 0.4079 -0.1053 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0096 0.0296 0.0348 0.0740 0.0807 0.1077 0.1462 0.1921 0.2303 0.2551 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0032 0.0011 -0.0011 0.0036 -0.0022 -0.0018 -0.0141 -0.0098 0.0034 0.0012 2 FE1 2py 0.0230 0.0080 -0.0078 0.0264 -0.0160 -0.0134 -0.1025 -0.0717 0.0248 0.0084 3 FE1 2py -0.0141 0.0007 -0.0137 0.0322 -0.0267 -0.0047 -0.0837 -0.0597 0.0484 0.0197 4 FE1 2py 0.2637 -0.0279 0.4328 -0.7083 0.5071 0.2559 1.2671 0.7253 -0.7874 -0.5121 5 FE1 2py 1.6931 0.3740 0.2662 -0.2357 0.7549 -0.7588 -0.5087 -0.2885 0.6579 0.1769 6 FE1 3d2- -0.0162 -0.0138 0.0324 -0.0076 0.0012 0.0042 -0.0317 -0.0326 0.0305 -0.0853 7 FE1 3d2- -0.0237 -0.0148 0.0587 -0.0066 0.0056 -0.0145 0.0053 0.0263 0.0623 -0.1252 8 FE1 3d2- 0.1643 0.1130 -0.9616 0.2205 -0.2814 0.2065 0.4085 -0.0475 -0.5949 2.7007 9 FE1 3d1- 0.0211 0.0084 -0.0013 0.0036 0.0024 -0.0137 -0.0470 -0.0067 0.0320 0.0850 10 FE1 3d1- 0.0140 0.0110 -0.0305 0.0172 -0.0073 -0.0161 0.0392 0.0384 -0.0021 0.1039 11 FE1 3d1- -0.3449 -0.1338 0.6977 -0.1359 0.1809 -0.0062 -0.0954 0.3916 0.5501 -1.9888 12 FE1 4f3- 0.0006 -0.0015 0.0004 0.0001 0.0017 0.0003 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0009 -0.0004 -0.0002 0.0001 -0.0011 -0.0008 0.0024 0.0000 14 FE1 4f1- 0.0010 -0.0001 0.0011 0.0002 -0.0004 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0053 0.0004 -0.0060 -0.0071 -0.0044 0.0170 -0.0059 0.0011 0.0012 -0.0072 16 FE2 2py 0.0388 0.0033 -0.0443 -0.0528 -0.0325 0.1256 -0.0438 0.0081 0.0090 -0.0536 17 FE2 2py 0.0292 -0.0009 -0.0129 -0.0325 -0.0275 0.0736 -0.0334 0.0157 0.0248 -0.0302 18 FE2 2py -0.7353 -0.0263 0.1501 0.9205 0.2441 -1.5537 0.5294 -0.3751 -0.5399 0.5165 19 FE2 2py -0.0750 0.0062 -1.4441 0.1149 -0.3553 0.3506 0.4107 0.6138 -0.0798 0.2646 20 FE2 3d2- -0.0149 -0.0049 -0.0222 0.0007 -0.0342 0.0345 0.0404 -0.0742 0.0351 0.0056 21 FE2 3d2- -0.0299 -0.0086 -0.0235 0.0217 -0.0402 0.0034 0.0620 -0.0384 0.0467 0.0359 22 FE2 3d2- 0.6469 0.1693 0.7281 -0.3539 1.0688 -0.6655 -1.3980 1.7889 -0.7131 -0.9639 23 FE2 3d1- -0.0151 -0.0009 0.0126 0.0125 0.0050 -0.0274 0.0297 -0.0733 -0.0037 0.0111 24 FE2 3d1- -0.0035 -0.0053 -0.0317 -0.0063 -0.0470 0.0623 0.0025 -0.0595 0.0251 -0.0159 25 FE2 3d1- 0.2756 0.1073 0.2774 -0.2873 0.8177 -0.3619 -0.6380 1.3309 -0.8625 -0.6207 26 FE2 4f3- 0.0003 0.0007 0.0011 -0.0003 0.0011 0.0000 -0.0002 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0003 -0.0002 0.0011 -0.0016 0.0009 -0.0005 -0.0020 0.0017 28 FE2 4f1- -0.0001 -0.0001 -0.0009 0.0005 -0.0017 0.0011 -0.0007 0.0018 0.0023 0.0010 29 H23 1s 0.0107 0.0078 -0.0422 -0.0325 0.0386 0.0145 0.0035 -0.1544 -0.2312 -0.0979 30 H23 1s -0.2067 0.0140 0.0611 -0.1023 0.1514 0.2309 -0.0288 -2.0409 -3.4116 -1.0622 31 O1 2py 0.0670 0.0645 -0.0652 0.0238 0.0416 0.0294 0.0098 -0.0954 0.0982 -0.0967 32 O1 2py 0.1050 0.1404 -0.1632 0.0943 0.1051 0.0681 0.0735 -0.2136 0.2705 -0.2457 33 O1 2py -1.1317 -1.0215 0.9413 -0.5739 -1.6984 0.2915 -0.0586 -0.8113 0.1876 -0.7495 34 O1 3d2- 0.0001 -0.0037 0.0006 -0.0036 -0.0093 0.0051 -0.0068 -0.0111 0.0055 -0.0089 35 O1 3d1- -0.0018 -0.0033 -0.0040 -0.0012 -0.0006 0.0058 0.0069 -0.0010 0.0001 0.0067 36 O23 1s 0.0684 0.0179 -0.0450 -0.0149 0.0001 0.0364 -0.0606 -0.0817 -0.0291 -0.0496 37 O23 1s -0.1635 -0.0420 0.2618 0.0952 0.1649 -0.4560 0.6932 0.6973 0.3777 0.3871 38 O23 2px -0.0835 0.0978 0.0418 0.0699 0.1041 0.0382 0.0237 0.0013 -0.2557 0.0546 39 O23 2px -0.1540 0.2432 0.1462 0.1936 0.3472 0.1235 0.0402 -0.0438 -0.8004 0.1469 40 O23 2px 0.7275 -0.9842 -0.4146 -1.4935 -0.6593 -1.5519 -0.2975 0.1387 -2.0479 0.2637 41 O23 2py 0.0573 -0.0339 -0.0931 -0.0705 0.0442 -0.0721 0.0415 -0.1706 -0.2810 -0.0875 42 O23 2py 0.1027 -0.0817 -0.1590 -0.2140 0.1350 -0.2036 0.1762 -0.4601 -0.9184 -0.2285 43 O23 2py -1.7748 0.2464 1.5951 1.0579 -0.0775 1.5096 -0.3627 -1.7018 -2.6133 -1.1489 44 O23 2pz -0.1024 -0.0156 -0.1413 0.0321 -0.0843 0.0804 -0.0002 0.1561 -0.0588 -0.1420 45 O23 2pz -0.1370 -0.0208 -0.3328 0.1252 -0.2615 0.1662 0.0111 0.3564 -0.1466 -0.3450 46 O23 2pz 1.9324 0.1023 3.3676 -2.9798 2.8494 0.3253 -0.8294 0.5961 0.5800 -2.2184 47 O23 3d2- -0.0047 0.0025 0.0020 0.0018 0.0030 0.0078 -0.0019 -0.0119 -0.0195 -0.0055 48 O23 3d1- -0.0055 0.0032 -0.0053 0.0092 -0.0067 -0.0077 -0.0044 0.0024 -0.0018 0.0002 49 O23 3d0 0.0068 0.0020 0.0002 0.0002 -0.0008 0.0033 -0.0140 0.0137 0.0005 0.0167 50 O23 3d1+ 0.0003 -0.0062 -0.0002 0.0098 -0.0006 -0.0098 -0.0105 0.0026 -0.0013 -0.0072 51 O23 3d2+ 0.0008 0.0058 0.0006 0.0076 -0.0001 0.0122 -0.0055 -0.0071 0.0196 -0.0075 52 N12 1s 0.0204 0.0071 -0.0019 0.0039 0.0090 -0.0245 -0.0818 -0.0469 0.0114 0.0166 53 N12 2px 0.0214 -0.2116 -0.0826 0.1682 0.1444 0.0126 0.0231 0.0045 -0.0101 -0.0910 54 N12 2px 0.0085 -0.6804 -0.0054 0.6082 0.6509 0.0406 0.4290 0.3693 0.0743 -1.4216 55 N12 2py -0.2482 0.1085 -0.0821 -0.2228 0.0601 -0.0297 -0.0412 0.0148 0.0058 0.0047 56 N12 2py -0.7623 0.3237 -0.1389 -0.9651 0.2660 -0.0448 0.4239 0.4684 -0.0304 -0.1569 57 N12 2pz 0.0944 -0.0326 0.1519 0.1070 -0.1705 0.0887 0.0194 -0.0159 -0.1052 0.0645 58 N12 2pz 0.2586 -0.1004 0.2589 0.4907 -0.8604 0.5216 0.8515 0.2029 -0.6809 0.8269 59 N3 2py -0.0745 -0.1740 -0.0119 -0.0192 0.1376 0.1028 -0.0389 -0.0058 0.0237 0.0809 60 N3 2py -0.1868 -0.5149 -0.1920 -0.0540 0.5016 0.4888 -0.1469 -0.1227 -0.0262 1.1561 61 N45 1s 0.0188 0.0037 -0.0506 -0.0284 -0.0162 0.0716 -0.0005 0.0229 -0.0177 -0.0053 62 N45 2px 0.0064 0.0756 0.0281 0.0426 0.0980 0.0322 0.0876 -0.0897 0.0210 0.0273 63 N45 2px -0.2277 0.2593 -0.0006 0.4278 0.1619 -0.0243 0.8629 -1.0510 0.4090 0.5000 64 N45 2py 0.0416 -0.0251 -0.0687 0.0003 -0.0373 -0.0698 -0.0192 0.0119 -0.0061 0.0221 65 N45 2py -0.0208 -0.1231 -0.1707 0.2492 -0.1136 -0.7472 0.0203 -0.0093 0.0538 0.2001 66 N45 2pz 0.0978 0.0280 -0.1928 0.0083 -0.0077 -0.0035 0.0358 0.0217 0.0828 0.0102 67 N45 2pz 0.3760 0.0792 -1.2549 -0.0250 -0.5401 0.6778 0.3718 -0.3229 0.4355 0.2700 68 N6 2py 0.0140 0.0571 -0.0315 0.0728 0.0212 0.0225 -0.0750 0.0751 -0.0011 -0.0166 69 N6 2py 0.1523 0.2677 0.0131 0.2332 0.3080 0.0013 -0.6996 0.8729 -0.2671 -0.3438 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2704 0.3563 0.7140 0.7904 0.8572 0.9983 1.0987 1.1994 1.2125 1.2266 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0007 -0.0182 0.0044 0.0167 0.0104 -0.0019 0.0021 0.0053 0.0041 -0.0012 2 FE1 2py -0.0052 -0.1336 0.0330 0.1247 0.0779 -0.0144 0.0158 0.0404 0.0311 -0.0090 3 FE1 2py 0.0098 -0.1434 -0.0149 -0.0721 -0.0276 0.0095 -0.0067 -0.0207 -0.0272 0.0079 4 FE1 2py -0.9977 2.3070 0.3385 0.2601 -0.1526 -0.1757 0.1573 -0.3864 0.2383 -0.0539 5 FE1 2py 0.2600 1.1915 -0.3586 -0.5474 -0.3259 0.2257 -0.0067 0.3601 -0.2694 0.0657 6 FE1 3d2- 0.0466 0.0123 -0.0487 -0.0071 -0.0734 0.4452 0.2278 -0.1005 0.0884 -0.0238 7 FE1 3d2- 0.0465 0.0192 0.1085 0.1674 0.2267 -0.9477 -0.5164 0.1919 -0.1791 0.0474 8 FE1 3d2- -1.1483 -0.9049 0.2361 -0.1750 -0.4091 1.2069 0.6301 0.0724 -0.2550 0.0984 9 FE1 3d1- 0.0279 0.0067 -0.0292 -0.1940 0.0368 -0.2796 -0.0712 -0.1763 0.1623 -0.0507 10 FE1 3d1- 0.0108 0.0459 0.1019 0.5785 0.0378 0.5487 0.1172 0.3603 -0.3738 0.1147 11 FE1 3d1- 0.3949 -2.2280 -0.4204 -0.7717 -0.2396 -0.7135 -0.2672 0.0742 0.2431 -0.1010 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0005 13 FE1 4f2- -0.0016 -0.0042 -0.0007 -0.0007 -0.0015 0.0015 -0.0009 0.0000 -0.0022 0.0007 14 FE1 4f1- 0.0001 -0.0029 0.0008 -0.0026 0.0012 -0.0005 0.0017 0.0013 -0.0014 0.0003 15 FE2 2py -0.0139 0.0127 -0.0189 0.0038 0.0063 -0.0063 0.0030 0.0058 0.0030 -0.0006 16 FE2 2py -0.1037 0.0947 -0.1436 0.0290 0.0481 -0.0483 0.0229 0.0450 0.0233 -0.0050 17 FE2 2py -0.0607 0.0646 0.0956 -0.0201 -0.0353 0.0263 -0.0392 -0.0454 -0.0103 0.0029 18 FE2 2py 0.7015 -2.0318 -0.4155 -0.1941 0.0783 0.1187 0.4426 -0.1009 0.1195 -0.0343 19 FE2 2py 1.0724 -0.7545 0.6469 0.1456 -0.3304 0.1601 -0.2591 0.0050 -0.3535 0.0669 20 FE2 3d2- 0.0412 0.0199 0.0273 0.1540 -0.4144 -0.2081 0.2428 0.0915 0.0248 -0.0119 21 FE2 3d2- 0.0109 -0.0164 -0.2064 -0.3044 1.0175 0.4698 -0.5784 -0.2343 -0.0418 0.0266 22 FE2 3d2- -1.0665 -0.0434 0.1356 0.1270 -1.4894 -0.3500 0.2073 0.5388 0.5206 -0.1663 23 FE2 3d1- -0.0360 -0.0194 -0.1990 0.1359 -0.2490 0.0812 -0.3914 -0.1111 0.1261 -0.0314 24 FE2 3d1- -0.0382 0.0553 0.6464 -0.3529 0.5019 -0.1542 0.9378 0.2660 -0.3289 0.0821 25 FE2 3d1- 1.4447 -1.8073 -0.9808 0.2353 -0.6746 -0.1990 -0.2610 0.2069 0.6061 -0.1866 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0039 27 FE2 4f2- 0.0032 -0.0015 -0.0017 -0.0007 0.0017 -0.0011 0.0024 0.0017 0.0028 -0.0010 28 FE2 4f1- -0.0021 0.0023 0.0021 -0.0014 -0.0003 -0.0016 -0.0029 -0.0008 0.0012 -0.0006 29 H23 1s -0.0202 0.0020 -0.1416 0.2474 0.1002 0.0790 -0.4905 1.1400 -0.7854 0.1649 30 H23 1s -1.0572 -0.3409 0.1527 -0.3443 0.2919 -0.5086 1.3339 -2.4618 1.8830 -0.4281 31 O1 2py -0.0156 -0.0070 -0.0783 0.1763 -0.0756 0.1001 0.0407 -0.0054 -0.0385 -0.0161 32 O1 2py 0.0226 -0.0191 0.0823 -0.1831 0.0483 -0.0822 -0.0756 -0.0244 -0.0028 0.0484 33 O1 2py 0.1240 0.0205 -0.2090 0.1459 0.9390 -0.4699 -0.1645 -0.2877 0.1479 -0.2057 34 O1 3d2- -0.0100 -0.0078 -0.0127 0.0326 -0.0441 0.0442 0.0068 0.0040 0.0078 -0.0056 35 O1 3d1- -0.0041 0.0085 -0.0207 -0.0060 -0.0295 -0.0463 -0.0178 0.0020 -0.0015 -0.0164 36 O23 1s -0.1045 -0.0630 -0.0173 0.0260 0.0079 0.0424 -0.2224 0.0958 -0.1057 0.0262 37 O23 1s 1.6775 0.8988 -0.2841 0.3213 0.1973 -0.0230 -0.1012 0.2570 -0.2247 0.0364 38 O23 2px -0.0150 -0.0021 0.1136 -0.2085 0.0912 -0.1400 -0.0040 0.1248 -0.1481 -0.0347 39 O23 2px -0.0516 0.0805 -0.0248 0.0633 -0.0692 0.0205 0.3540 -0.1112 0.2901 0.0295 40 O23 2px -1.7232 -0.7540 0.2231 -0.1265 -0.7841 0.2160 0.8074 -0.5729 0.5344 -0.4104 41 O23 2py -0.0658 -0.0401 0.0422 -0.0160 -0.0018 -0.0427 0.0808 0.2000 -0.2351 0.0755 42 O23 2py -0.0421 0.0790 0.1152 -0.2425 -0.0217 -0.1243 0.4560 -0.2381 0.3542 -0.1417 43 O23 2py -2.7354 -1.0503 -0.0119 0.0512 0.5467 -0.5786 1.0710 -1.5488 1.4903 -0.1852 44 O23 2pz -0.1091 0.2446 -0.0858 -0.0660 0.0286 0.1684 -0.1482 -0.1442 0.0446 -0.0169 45 O23 2pz -0.3247 0.8125 -0.0684 -0.0324 -0.0594 0.0236 -0.2495 -0.1953 0.2766 -0.0622 46 O23 2pz -0.3874 1.0344 -0.7566 -0.3076 -0.7456 -0.9710 -0.1777 0.3823 0.3119 -0.1423 47 O23 3d2- 0.0051 0.0050 -0.0358 0.0654 -0.0153 0.0489 -0.0836 0.1557 -0.0845 0.0225 48 O23 3d1- 0.0036 -0.0064 0.0257 0.0150 -0.0133 -0.0586 0.0708 0.0748 -0.0485 0.0287 49 O23 3d0 -0.0134 -0.0071 0.0068 -0.0216 0.0452 -0.0384 -0.0188 -0.0878 0.0683 -0.0145 50 O23 3d1+ 0.0064 -0.0134 0.0385 0.0155 0.0258 0.0189 0.0613 0.0385 -0.0397 -0.0175 51 O23 3d2+ -0.0143 -0.0104 0.0063 -0.0006 -0.0408 0.0218 0.0557 -0.0844 0.0597 -0.0059 52 N12 1s 0.0361 0.0862 0.0370 0.1368 0.0682 -0.0189 -0.0047 -0.0245 0.0225 -0.0059 53 N12 2px 0.0523 0.0320 -0.1282 -0.4496 -0.2147 -0.0693 -0.0893 0.2575 0.0857 0.2286 54 N12 2px 0.2131 0.0246 0.1084 0.4800 0.2371 -0.3824 -0.1243 -0.2300 0.1095 -0.1671 55 N12 2py 0.0159 0.0672 -0.1542 -0.5415 -0.3121 0.0516 -0.0192 0.2051 -0.2457 -0.0730 56 N12 2py -0.4628 -0.1361 0.4018 1.1554 0.4018 -0.2330 -0.0484 -0.1419 0.1851 0.0275 57 N12 2pz 0.0815 0.1033 -0.1932 -0.5019 -0.2147 0.1937 0.0318 0.0518 -0.2404 0.0619 58 N12 2pz -0.4179 0.5758 0.3879 0.9741 0.4255 0.0266 0.0475 -0.1764 0.1414 -0.0193 59 N3 2py -0.0367 0.0132 0.0343 0.1161 0.0316 0.0785 0.0605 -0.0957 -0.0954 0.1509 60 N3 2py -0.4188 -0.0678 0.1098 0.1660 -0.0017 0.2187 0.0884 0.1119 -0.0559 -0.0391 61 N45 1s 0.0867 -0.0473 -0.1435 0.0236 0.0458 -0.0223 0.0286 0.0055 0.0181 -0.0030 62 N45 2px 0.0555 0.0247 0.4813 -0.1031 -0.0587 0.1942 -0.2475 0.3835 0.3100 -1.0848 63 N45 2px -0.0648 0.1729 -0.5082 -0.0134 0.5454 0.0406 0.1037 -0.4820 -0.2839 0.8559 64 N45 2py 0.0616 -0.0410 0.5647 -0.0954 -0.1987 0.2387 -0.3259 0.0707 0.0414 0.4850 65 N45 2py -0.5037 -0.1385 -1.2461 0.1228 0.4006 -0.0250 0.0775 -0.1375 0.1940 -0.4074 66 N45 2pz -0.1492 0.0210 -0.5402 0.0165 0.2209 -0.0416 0.3436 0.5873 0.3904 -0.1974 67 N45 2pz -0.1168 0.5752 1.1209 -0.1270 -0.1074 0.1272 -0.1396 -0.4202 -0.6149 0.2367 68 N6 2py -0.0123 -0.0323 -0.1331 0.0401 -0.0486 -0.0524 0.0445 -0.3514 -0.6659 -0.4185 69 N6 2py -0.1863 -0.1965 -0.1789 0.0714 -0.2704 -0.0462 -0.0479 0.3922 0.6606 0.2771 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2590 1.2663 1.2909 1.3008 1.3149 1.3209 1.3386 1.4225 1.4642 2.2078 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0014 -0.0004 -0.0072 -0.0038 -0.0009 0.0061 0.0053 0.0382 0.0104 -0.0437 2 FE1 2py 0.0106 -0.0029 -0.0548 -0.0293 -0.0069 0.0470 0.0408 0.2941 0.0798 -0.3466 3 FE1 2py -0.0020 0.0041 0.0552 0.0448 0.0097 -0.0635 -0.0185 -0.2580 -0.0244 0.4277 4 FE1 2py -0.0973 -0.0214 -0.1661 -0.1737 -0.0231 0.3295 -0.1082 0.7326 -1.0465 -0.9778 5 FE1 2py 0.0685 0.0373 0.1055 -0.3026 -0.1278 -0.2401 -0.1808 0.0730 0.1639 -0.2822 6 FE1 3d2- -0.0559 -0.0042 -0.2506 -0.1153 -0.0370 -0.0633 0.0789 0.0040 -0.0295 -0.0234 7 FE1 3d2- 0.0975 0.0098 0.6137 0.3321 0.1069 0.1174 -0.1809 -0.2544 0.1426 0.1086 8 FE1 3d2- 0.3229 -0.0719 -1.0174 0.2076 0.1961 0.3949 0.3909 0.2822 0.4319 0.1730 9 FE1 3d1- -0.1906 -0.0127 -0.2058 -0.2809 -0.1081 0.0801 0.1102 0.0240 0.0468 -0.0552 10 FE1 3d1- 0.4031 0.0341 0.4891 0.7083 0.2615 -0.3114 -0.2377 -0.4116 -0.0309 0.2458 11 FE1 3d1- -0.3427 0.0289 0.4827 -0.5199 -0.3362 -0.1886 0.1799 -0.1129 0.6601 0.2611 12 FE1 4f3- -0.0002 0.0094 0.0003 -0.0008 0.0014 0.0006 0.0007 -0.0002 0.0003 -0.0004 13 FE1 4f2- 0.0006 -0.0004 0.0043 0.0011 0.0002 0.0047 -0.0015 -0.0129 0.0069 0.0096 14 FE1 4f1- 0.0009 0.0002 0.0008 0.0011 0.0005 -0.0040 -0.0031 -0.0117 -0.0056 0.0100 15 FE2 2py 0.0005 0.0001 -0.0088 -0.0007 0.0004 0.0056 0.0091 0.0427 0.0124 0.1208 16 FE2 2py 0.0036 0.0006 -0.0678 -0.0055 0.0032 0.0436 0.0709 0.3333 0.0975 0.9739 17 FE2 2py 0.0050 0.0012 0.0586 -0.0059 -0.0083 -0.0610 -0.0714 -0.3164 -0.1559 -1.2259 18 FE2 2py 0.0012 -0.0200 0.0907 0.1327 0.0560 0.1904 0.0941 0.2171 1.2999 1.2821 19 FE2 2py -0.3006 0.0083 -0.2655 0.0196 0.0145 -0.1417 0.1245 0.1759 -0.0703 0.3960 20 FE2 3d2- -0.0216 0.0032 -0.0146 -0.0389 -0.0276 -0.0498 0.0534 0.0079 0.0440 0.0529 21 FE2 3d2- 0.0836 -0.0072 0.0666 0.1012 0.0745 0.1095 -0.2019 -0.1656 -0.2723 -0.1319 22 FE2 3d2- -0.0974 -0.0247 0.1960 -0.5778 -0.3283 0.3149 0.3510 0.4236 -0.1354 -0.5014 23 FE2 3d1- -0.0248 0.0043 0.0388 -0.0011 -0.0062 -0.0675 -0.0252 -0.0464 -0.0238 -0.0098 24 FE2 3d1- 0.0350 -0.0154 -0.1378 0.0302 0.0339 0.2604 0.1259 0.3435 0.3014 0.0353 25 FE2 3d1- -0.1775 -0.0041 0.4706 -0.1821 -0.1504 0.0797 0.0775 -0.1515 0.6597 0.3931 26 FE2 4f3- -0.0007 0.0087 0.0000 0.0003 -0.0007 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0011 0.0004 -0.0018 0.0008 -0.0001 -0.0061 0.0030 0.0088 0.0159 0.0120 28 FE2 4f1- -0.0033 0.0001 -0.0002 -0.0012 -0.0008 -0.0045 -0.0010 -0.0139 -0.0054 -0.0032 29 H23 1s -0.0815 0.0064 -0.6422 -0.6346 -0.2569 0.0251 0.4396 0.3866 0.1533 -0.1606 30 H23 1s -0.0454 -0.0535 1.0973 1.2245 0.5970 0.6274 -0.9372 1.2726 0.2274 -0.4295 31 O1 2py 0.0082 -0.6321 0.0470 -0.0949 0.1075 0.7183 -0.0201 -0.1600 0.0053 0.0008 32 O1 2py -0.0033 0.8618 -0.0136 0.1234 -0.1511 -1.1546 0.0301 0.1621 -0.0395 -0.0017 33 O1 2py -0.0930 -0.5771 0.2998 0.2951 0.0393 0.2359 -0.4151 -0.5329 -0.1516 0.0126 34 O1 3d2- 0.0127 0.0151 0.0031 0.0284 -0.0028 -0.0723 -0.0055 -0.0022 -0.0124 -0.1957 35 O1 3d1- -0.0032 0.0023 0.0142 -0.0136 0.0067 0.0074 0.0001 0.0023 -0.0224 -0.3798 36 O23 1s 0.0404 0.0221 0.0771 0.0481 0.0041 -0.1962 -0.0398 -0.1174 -0.0064 0.4077 37 O23 1s -0.1871 0.0152 -0.2418 -0.2758 -0.0941 -0.1068 -0.0140 -0.3397 -0.0767 0.8331 38 O23 2px -0.0804 -0.9418 -0.0687 -0.1896 0.0333 -0.8667 0.0743 -0.4625 -0.1560 0.1128 39 O23 2px -0.0402 1.2199 -0.2418 -0.0101 -0.0795 1.5486 0.0425 1.1680 0.3908 -0.3048 40 O23 2px 0.1497 -1.0033 0.0166 0.2498 -0.1445 0.0502 0.0768 0.6334 0.1663 -0.2005 41 O23 2py -0.1345 0.5450 -0.1996 -0.2640 -0.1975 0.2327 0.0299 -1.1637 -0.2618 0.1958 42 O23 2py -0.0548 -0.7529 -0.2234 -0.0746 0.1136 -0.0113 0.1986 2.4077 0.6061 -0.5248 43 O23 2py -0.0071 0.4800 0.6337 0.7449 0.5149 0.7338 -0.5536 -0.0362 -0.0568 -0.3553 44 O23 2pz -0.1594 -0.0018 -0.0645 0.1474 0.0439 -0.0706 0.2395 -0.3743 1.3440 0.0224 45 O23 2pz 0.0828 -0.0070 -0.2209 -0.6361 -0.2070 0.1285 -0.3825 0.7021 -2.6196 -0.5012 46 O23 2pz -0.6697 0.0356 0.9319 -0.0177 -0.2254 -0.1066 0.5073 -0.2950 0.7381 -1.1765 47 O23 3d2- 0.0128 -0.0078 -0.0633 -0.0434 -0.0063 -0.0104 0.0458 0.1074 0.0232 -0.0681 48 O23 3d1- 0.0377 -0.0001 0.0752 0.0705 0.0113 0.0031 -0.0149 -0.0321 0.1688 -0.5077 49 O23 3d0 0.0123 -0.0035 0.0821 0.0755 0.0347 0.0341 -0.0633 -0.0882 -0.0317 0.1804 50 O23 3d1+ 0.0305 0.0040 0.0323 0.0393 0.0378 -0.0087 -0.0013 -0.0213 0.1209 0.0793 51 O23 3d2+ 0.0059 -0.0122 0.0454 0.0438 0.0296 -0.0813 -0.0275 -0.0637 -0.0281 -0.1409 52 N12 1s -0.0119 0.0007 -0.0086 0.0149 0.0045 -0.0193 0.0089 -0.0190 -0.0146 0.0021 53 N12 2px 0.1542 -0.1976 -0.5266 0.8793 -0.5543 0.1549 -0.1302 -0.0334 -0.0617 -0.0198 54 N12 2px -0.1689 0.2243 0.7332 -0.6258 0.4022 -0.3161 -0.0024 -0.0180 -0.2056 0.0040 55 N12 2py 0.1616 0.1034 -0.0150 -0.3168 0.6194 0.0198 -0.7647 0.0513 0.1665 0.0098 56 N12 2py -0.0577 -0.1008 0.1971 0.5909 -0.3741 -0.1016 0.6904 -0.2113 -0.2621 -0.0008 57 N12 2pz 0.0303 0.0187 0.8477 -0.0846 -0.2878 0.0753 0.7001 0.0577 -0.0806 -0.0021 58 N12 2pz 0.1154 -0.0366 -0.7173 0.3835 0.4013 0.1655 -0.6500 -0.0305 -0.2611 -0.0608 59 N3 2py -0.0865 -0.0696 0.2411 -0.2635 -0.6768 -0.0500 -0.5402 0.0685 0.1576 0.0215 60 N3 2py 0.1344 0.0612 -0.3783 0.3338 0.5867 0.1695 0.5530 -0.1033 0.0291 -0.0038 61 N45 1s 0.0126 0.0013 0.0121 0.0043 0.0011 -0.0156 -0.0096 -0.0202 0.0029 -0.0015 62 N45 2px 0.0661 0.0054 0.0944 -0.0102 -0.2600 0.0884 -0.0604 -0.0223 0.0244 0.0436 63 N45 2px 0.0383 0.0673 -0.1066 0.2201 0.3508 -0.2555 -0.0458 -0.1380 0.1047 0.1367 64 N45 2py -0.8830 -0.0096 0.0995 0.1462 0.2201 0.0754 -0.0627 0.1016 -0.0835 0.0590 65 N45 2py 0.9119 -0.0245 -0.0035 -0.1333 -0.2081 -0.1458 -0.0393 -0.2767 0.0420 -0.0729 66 N45 2pz -0.7874 0.0065 0.2494 0.1715 0.0684 -0.0339 -0.1548 -0.0186 -0.0315 -0.0573 67 N45 2pz 0.6106 0.0069 -0.4811 -0.1228 -0.0270 -0.1239 0.1654 0.1456 -0.2784 -0.0651 68 N6 2py -0.3571 0.0105 -0.0994 0.2506 -0.0238 -0.0012 -0.0313 0.0723 -0.0571 -0.0053 69 N6 2py 0.3125 0.0163 0.1493 -0.4150 -0.0682 0.1201 0.0732 -0.0241 -0.0767 -0.1612 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2398 2.2476 2.2787 2.3187 2.4386 2.5621 2.6793 2.7327 3.0837 4.9533 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0003 -0.0066 0.0010 0.0833 0.0329 -0.0883 0.0349 -0.0787 -0.0279 0.0011 2 FE1 2py -0.0026 -0.0517 0.0080 0.6640 0.2639 -0.7118 0.2838 -0.6396 -0.2315 0.0103 3 FE1 2py 0.0058 0.0578 -0.0086 -0.8150 -0.3509 0.9415 -0.3363 0.7590 0.2076 -0.0152 4 FE1 2py -0.1430 0.1887 -0.0350 0.6609 0.8747 -1.1749 0.2599 0.1723 0.8337 -0.0028 5 FE1 2py -0.0363 0.0456 -0.0066 0.2015 0.1843 -0.2882 0.1284 0.0251 0.1079 0.0070 6 FE1 3d2- -0.0095 0.0099 0.0039 0.1011 -0.0084 0.0159 -0.0315 0.0785 0.0358 -0.0002 7 FE1 3d2- 0.0460 -0.0642 -0.0066 -0.2690 -0.0299 -0.0220 0.0822 -0.3630 -0.2524 0.0042 8 FE1 3d2- 0.0748 -0.1192 -0.0071 -0.3860 -0.0124 0.2821 -0.0544 0.1887 -0.2659 0.0012 9 FE1 3d1- 0.0166 -0.0342 -0.0031 -0.0134 0.0391 -0.0645 -0.0474 0.0716 0.1210 0.0016 10 FE1 3d1- -0.0107 0.0326 0.0134 0.0138 -0.1805 0.1653 0.1064 -0.4185 -0.5868 0.0060 11 FE1 3d1- 0.1253 -0.2299 0.0224 -0.0696 -0.3919 0.5729 -0.2531 -0.0214 -0.2639 -0.0077 12 FE1 4f3- -0.0055 -0.0029 0.0060 -0.0004 0.0002 0.0001 -0.0002 -0.0001 -0.0004 -0.0045 13 FE1 4f2- 0.0057 -0.0098 0.0000 -0.0164 -0.0058 0.0069 0.0057 -0.0311 -0.0601 0.0086 14 FE1 4f1- 0.0028 -0.0051 0.0007 0.0021 -0.0081 0.0030 0.0003 -0.0145 -0.0386 0.0103 15 FE2 2py 0.0143 -0.0213 0.0070 0.0240 -0.0784 -0.0416 -0.0229 -0.0062 -0.0095 0.0001 16 FE2 2py 0.1155 -0.1716 0.0568 0.1950 -0.6388 -0.3418 -0.1900 -0.0503 -0.0806 0.0010 17 FE2 2py -0.1422 0.2086 -0.0721 -0.2343 0.8420 0.4031 0.1715 0.0953 0.0424 -0.0012 18 FE2 2py 0.0865 -0.0691 0.0645 -0.2063 -1.0897 0.3738 0.5649 -0.0498 0.5362 -0.0121 19 FE2 2py 0.0193 -0.0071 0.0171 -0.0685 -0.2694 0.0429 0.1440 0.0585 0.0967 0.0014 20 FE2 3d2- -0.0032 0.0061 0.0015 0.0227 0.0511 0.0569 0.0646 -0.0128 0.0180 0.0006 21 FE2 3d2- 0.0215 -0.0435 -0.0027 -0.0294 -0.1343 -0.2375 -0.2953 0.0137 -0.1397 -0.0012 22 FE2 3d2- 0.0248 -0.0767 -0.0208 -0.0917 0.0894 0.1143 -0.0511 0.1296 -0.2108 -0.0100 23 FE2 3d1- -0.0151 0.0251 -0.0004 0.0402 0.0323 -0.0705 -0.1017 0.0465 -0.0848 0.0015 24 FE2 3d1- 0.0217 -0.0259 -0.0014 -0.1677 -0.0606 0.3428 0.4598 -0.0740 0.3996 -0.0093 25 FE2 3d1- -0.0233 0.0845 0.0238 -0.1189 -0.6561 0.0450 0.1924 0.0516 0.1790 -0.0099 26 FE2 4f3- -0.0045 -0.0023 -0.0040 0.0003 -0.0003 -0.0004 0.0002 0.0000 0.0002 0.5727 27 FE2 4f2- -0.0043 0.0091 0.0002 -0.0011 0.0027 0.0202 0.0369 -0.0030 0.0493 -0.4365 28 FE2 4f1- 0.0024 -0.0056 0.0001 0.0085 0.0043 -0.0166 -0.0222 -0.0043 -0.0376 -0.6938 29 H23 1s -0.0092 0.0239 -0.0141 -0.2130 0.0611 0.0479 0.7237 0.9883 -0.6796 -0.0092 30 H23 1s 0.1572 -0.3206 -0.0332 -0.4787 0.2299 0.6660 -0.6385 -0.1377 -0.1735 -0.0476 31 O1 2py 0.0068 0.0136 -0.0016 -0.0422 -0.0311 -0.0600 0.0430 -0.0021 0.0814 -0.0026 32 O1 2py 0.0165 -0.0460 0.0058 0.1086 0.0821 0.1948 -0.1580 -0.0123 -0.2836 0.0066 33 O1 2py -0.1490 0.0343 0.0074 0.0080 0.0492 0.1092 -0.1935 -0.1531 -0.0337 0.0038 34 O1 3d2- 0.7491 -0.1731 -0.0419 -0.3780 -0.1772 -0.3377 0.1943 -0.0153 0.2675 -0.0021 35 O1 3d1- 0.0006 0.0392 0.5919 0.2280 -0.6414 0.2394 0.0614 -0.0299 -0.0117 -0.0023 36 O23 1s -0.5681 1.1288 0.0175 0.5087 -0.1414 -0.5873 1.1169 0.2865 2.4661 -0.0027 37 O23 1s -0.8297 1.6553 0.0513 1.1235 -0.4008 -1.5619 2.0155 0.2964 4.3865 0.0060 38 O23 2px 0.0455 -0.0556 0.0117 0.1720 -0.0392 -0.1015 -0.1117 -0.1672 -0.1462 0.0261 39 O23 2px -0.0514 0.1143 -0.0265 -0.4162 0.1011 0.1593 0.5227 0.6676 0.5483 -0.0629 40 O23 2px -0.0774 -0.2987 0.0004 -0.2683 0.0729 0.3173 -0.2436 0.0384 -0.2588 -0.0005 41 O23 2py 0.0400 -0.0981 0.0188 0.2120 -0.1279 -0.2977 -0.1084 -0.2946 -0.0924 0.0078 42 O23 2py -0.0584 0.1103 -0.0462 -0.5061 0.3310 0.6672 0.5937 1.1340 0.3867 -0.0334 43 O23 2py 0.1918 -0.1364 -0.0402 -0.4168 0.2508 0.7675 -0.8223 -0.2426 -0.5266 -0.0362 44 O23 2pz 0.0095 -0.0146 0.0017 -0.0426 -0.0421 0.1433 0.1860 -0.1746 -0.0515 0.0127 45 O23 2pz -0.0608 0.0688 -0.0217 0.3024 0.4222 -0.6706 -0.6305 0.6043 0.2423 -0.0229 46 O23 2pz -0.0721 0.0464 -0.0329 0.4543 0.5209 -0.3797 -0.0215 -0.1135 -0.0329 -0.0003 47 O23 3d2- -0.2102 -0.8728 0.0388 0.0551 0.1167 0.2909 -0.4603 -0.5426 0.9177 -0.0041 48 O23 3d1- -0.0478 -0.0234 -0.5691 0.4456 -0.3174 -0.4170 -0.7581 0.7171 0.1563 -0.0052 49 O23 3d0 0.3114 -0.6529 0.0416 0.6809 0.2741 0.3018 0.6400 0.7212 -0.0610 0.0023 50 O23 3d1+ 0.0506 0.0162 0.9814 -0.0880 0.6084 -0.5260 -0.5110 0.4476 0.1035 0.0057 51 O23 3d2+ -0.7968 -0.6022 0.0330 -0.5322 -0.2865 -0.5690 0.4955 0.2939 -0.2177 -0.0067 52 N12 1s 0.0007 -0.0012 0.0000 -0.0011 0.0004 -0.0012 0.0013 -0.0049 -0.0117 -0.0089 53 N12 2px -0.0126 -0.0047 0.0331 0.0130 0.0295 -0.0400 0.0182 -0.0366 -0.0300 -0.0005 54 N12 2px 0.0209 0.0340 -0.0551 0.1642 -0.0577 -0.0461 0.0200 -0.0602 0.0911 -0.0022 55 N12 2py 0.0167 -0.0180 -0.0185 0.0322 0.0230 -0.0518 0.0376 -0.0715 -0.0464 -0.0009 56 N12 2py -0.0356 0.0269 0.0329 -0.0910 -0.0364 0.0751 -0.0023 -0.0631 -0.1162 0.0022 57 N12 2pz 0.0141 -0.0301 0.0010 0.0400 0.0340 -0.0444 0.0277 -0.0536 -0.0400 -0.0021 58 N12 2pz -0.0653 0.1304 -0.0112 -0.0636 0.1176 -0.2181 0.0961 -0.0023 0.1406 0.0054 59 N3 2py -0.0004 -0.0140 0.0214 0.0016 -0.0137 0.0088 0.0032 -0.0039 0.0030 -0.0003 60 N3 2py 0.0231 0.0122 -0.0449 -0.1805 0.0319 0.0775 -0.0194 0.0203 -0.1379 0.0023 61 N45 1s 0.0011 -0.0022 0.0002 0.0019 -0.0018 -0.0029 -0.0040 0.0008 -0.0101 -0.0052 62 N45 2px -0.0062 -0.0175 -0.0225 0.0013 -0.0552 -0.0177 -0.0244 0.0050 -0.0223 0.0051 63 N45 2px 0.0316 0.0319 0.0526 0.0850 0.0549 -0.0693 0.0095 -0.0497 0.0677 -0.0109 64 N45 2py 0.0230 -0.0235 0.0198 0.0323 -0.0624 -0.0539 -0.0395 0.0065 -0.0249 -0.0014 65 N45 2py -0.0394 0.0207 -0.0327 -0.0437 0.0281 -0.0244 -0.1165 0.0238 -0.0987 0.0060 66 N45 2pz -0.0206 0.0380 -0.0048 -0.0302 0.0494 0.0335 0.0369 -0.0079 0.0318 0.0029 67 N45 2pz 0.0351 -0.0805 -0.0045 0.0705 0.2566 0.0093 -0.0784 0.0014 -0.1108 -0.0015 68 N6 2py -0.0057 -0.0088 -0.0145 0.0152 0.0146 -0.0110 0.0015 -0.0010 0.0069 0.0001 69 N6 2py 0.0161 0.0163 0.0182 -0.0949 -0.0288 0.0465 -0.0672 0.0546 -0.1084 -0.0051 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9591 5.0112 5.2200 5.2320 5.2955 5.5750 5.6653 40.1072 40.4692 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0018 0.0010 0.0031 0.0472 1.2427 2 FE1 2py 0.0076 0.0293 -0.0001 0.0005 0.0174 0.0093 0.0301 0.0281 0.7956 3 FE1 2py -0.0113 -0.0441 0.0001 -0.0076 -0.0107 -0.0217 -0.0433 -0.0085 -0.4211 4 FE1 2py 0.0006 0.0427 0.0008 -0.0063 -0.2985 0.3153 0.0458 -0.1254 0.2350 5 FE1 2py 0.0100 -0.0085 -0.0038 0.0012 -0.0122 0.1601 -0.1565 -0.0355 0.0610 6 FE1 3d2- -0.0002 -0.0014 0.0000 0.0019 -0.0147 0.0055 0.0065 -0.0004 -0.0013 7 FE1 3d2- 0.0033 0.0205 -0.0008 -0.0033 0.0868 -0.0277 -0.0601 0.0073 0.0108 8 FE1 3d2- -0.0037 -0.0330 0.0047 -0.0156 0.0318 0.0759 0.3500 0.0241 -0.0607 9 FE1 3d1- 0.0012 -0.0029 0.0000 -0.0028 -0.0247 0.0047 0.0099 -0.0033 -0.0015 10 FE1 3d1- 0.0034 0.0372 -0.0003 0.0128 0.1398 -0.0244 -0.0889 0.0249 0.0154 11 FE1 3d1- -0.0030 -0.0276 -0.0021 0.0084 0.1070 -0.3010 0.4322 0.0547 -0.0886 12 FE1 4f3- 0.0067 0.0003 1.0000 0.0052 0.0024 0.0006 -0.0044 0.0000 0.0000 13 FE1 4f2- 0.0058 0.0686 -0.0006 0.4840 -0.8705 0.0225 -0.0279 -0.0014 -0.0004 14 FE1 4f1- 0.0070 0.0728 0.0056 -0.8744 -0.4782 0.0277 -0.0016 -0.0017 -0.0003 15 FE2 2py 0.0002 0.0003 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0483 16 FE2 2py 0.0014 0.0031 0.0002 0.0107 0.0255 0.0211 0.0210 0.7953 -0.0330 17 FE2 2py -0.0014 0.0100 -0.0005 -0.0148 -0.0368 -0.0267 -0.0375 -0.4199 0.0237 18 FE2 2py -0.0079 -0.2610 0.0026 -0.0217 0.0070 -0.1086 0.2726 0.2359 -0.1337 19 FE2 2py -0.0031 -0.0084 0.0039 0.0105 -0.0114 -0.2128 0.0720 0.0603 -0.0399 20 FE2 3d2- 0.0006 -0.0114 -0.0001 -0.0013 -0.0037 0.0035 0.0073 -0.0008 -0.0003 21 FE2 3d2- -0.0016 0.0649 0.0002 0.0099 0.0300 -0.0423 -0.0477 0.0075 0.0057 22 FE2 3d2- -0.0021 0.0260 -0.0039 0.0013 -0.0172 0.2591 0.2287 -0.0558 0.0205 23 FE2 3d1- 0.0011 0.0211 -0.0001 0.0001 0.0070 -0.0068 -0.0071 0.0010 0.0032 24 FE2 3d1- -0.0065 -0.1114 0.0008 -0.0144 -0.0534 0.0700 0.0521 -0.0116 -0.0232 25 FE2 3d1- -0.0041 -0.1059 -0.0018 -0.0050 0.0124 -0.5318 0.0886 0.0917 -0.0626 26 FE2 4f3- -0.8198 -0.0033 0.0082 0.0001 -0.0001 0.0027 0.0007 0.0000 0.0000 27 FE2 4f2- -0.3082 0.8403 -0.0005 0.0231 0.0715 0.0239 0.0007 0.0001 0.0013 28 FE2 4f1- -0.4825 -0.5293 0.0006 -0.0213 -0.0629 -0.0092 0.0111 -0.0002 -0.0018 29 H23 1s -0.0060 -0.0157 0.0004 -0.0093 -0.0088 0.0449 0.0706 -0.0251 -0.0252 30 H23 1s -0.0355 -0.0672 -0.0007 -0.0685 -0.0955 0.0241 0.0260 -0.0571 -0.0534 31 O1 2py -0.0130 0.0001 0.0108 -0.0096 0.0012 0.0065 0.0140 0.0004 -0.0002 32 O1 2py 0.0261 0.0194 -0.0218 0.0230 0.0226 -0.0178 -0.0384 -0.0051 -0.0038 33 O1 2py -0.0129 0.0372 0.0144 -0.0020 0.0427 -0.0909 -0.1597 -0.0240 -0.0175 34 O1 3d2- -0.0054 -0.0122 0.0050 -0.0071 -0.0146 0.0018 0.0028 0.0027 0.0024 35 O1 3d1- -0.0052 -0.0045 -0.0044 0.0047 0.0024 0.0039 -0.0048 0.0043 -0.0040 36 O23 1s 0.0003 -0.2598 0.0021 -0.0145 -0.3320 -0.0671 -0.1178 -0.0002 -0.0048 37 O23 1s 0.0091 -0.4556 0.0041 -0.0132 -0.6151 -0.2146 -0.3776 0.0695 0.0679 38 O23 2px -0.0016 0.0388 0.0180 0.0227 0.0448 -0.0171 -0.0290 0.0143 0.0153 39 O23 2px -0.0050 -0.1573 -0.0348 -0.0650 -0.1994 0.0754 0.1221 -0.0430 -0.0466 40 O23 2px -0.0267 -0.0200 0.0252 -0.0204 -0.0162 0.1848 0.3147 -0.0187 -0.0224 41 O23 2py 0.0166 0.0679 -0.0110 0.0198 0.0800 -0.0169 -0.0222 0.0256 0.0262 42 O23 2py -0.0444 -0.2351 0.0225 -0.0661 -0.3001 0.0951 0.1347 -0.0847 -0.0883 43 O23 2py -0.0140 0.0444 -0.0156 -0.0385 0.0565 0.1406 0.2245 -0.0806 -0.0737 44 O23 2pz 0.0094 -0.0513 -0.0004 -0.0225 0.0404 -0.0199 0.0098 -0.0004 0.0028 45 O23 2pz -0.0180 0.1947 0.0013 0.0518 -0.1844 0.1143 -0.0511 -0.0524 0.0406 46 O23 2pz 0.0150 0.0099 -0.0127 -0.0120 -0.0006 0.1225 -0.0425 -0.1567 0.1599 47 O23 3d2- 0.0015 -0.0396 -0.0046 -0.0074 -0.0597 0.0098 0.0145 -0.0044 -0.0071 48 O23 3d1- 0.0003 0.0612 0.0041 0.0092 -0.0673 0.0046 0.0005 0.0029 -0.0095 49 O23 3d0 0.0019 -0.0273 0.0002 0.0068 -0.0252 0.0153 0.0242 -0.0037 -0.0050 50 O23 3d1+ -0.0026 0.0406 -0.0072 -0.0003 -0.0415 -0.0018 0.0059 -0.0032 -0.0009 51 O23 3d2+ 0.0025 0.0086 -0.0083 -0.0041 0.0175 -0.0037 -0.0051 0.0056 0.0068 52 N12 1s -0.0065 -0.0152 -0.0067 -0.0132 0.0443 0.3264 -1.4665 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0021 0.0077 0.0209 -0.0720 -0.0008 0.0057 54 N12 2px 0.0004 0.0122 -0.0175 0.0017 -0.0236 -0.0543 -0.0038 0.0030 0.0175 55 N12 2py -0.0008 -0.0007 -0.0031 0.0003 0.0171 0.0262 -0.1111 0.0013 0.0093 56 N12 2py 0.0010 0.0216 0.0095 -0.0013 0.0014 0.0164 -0.0398 -0.0083 -0.0040 57 N12 2pz -0.0010 0.0015 -0.0007 -0.0040 0.0117 0.0315 -0.0879 0.0008 0.0078 58 N12 2pz 0.0008 0.0134 0.0040 0.0053 -0.0589 0.0395 -0.0641 -0.0192 0.0276 59 N3 2py 0.0000 -0.0017 0.0028 -0.0018 0.0022 -0.0051 0.0068 0.0013 -0.0003 60 N3 2py 0.0009 0.0007 -0.0090 -0.0017 0.0202 0.0555 -0.0168 -0.0068 -0.0172 61 N45 1s -0.0089 0.0363 -0.0003 -0.0205 -0.0320 -1.4634 -0.3356 -0.0060 -0.0037 62 N45 2px -0.0028 0.0061 -0.0001 -0.0006 0.0016 -0.0748 -0.0117 0.0055 -0.0012 63 N45 2px 0.0125 -0.0188 -0.0002 -0.0023 0.0058 0.0277 -0.0565 0.0166 0.0038 64 N45 2py 0.0026 0.0160 0.0000 -0.0010 0.0001 -0.1102 -0.0233 0.0093 0.0005 65 N45 2py -0.0078 -0.0108 0.0007 0.0015 0.0198 -0.0536 -0.0064 -0.0069 -0.0065 66 N45 2pz 0.0025 -0.0099 -0.0003 0.0020 -0.0014 0.0941 0.0103 -0.0076 -0.0003 67 N45 2pz -0.0055 0.0577 0.0021 0.0018 -0.0074 0.0766 -0.0120 -0.0285 0.0210 68 N6 2py -0.0036 0.0024 0.0000 -0.0001 -0.0014 0.0088 -0.0016 -0.0001 0.0012 69 N6 2py 0.0096 0.0119 -0.0018 0.0029 0.0049 -0.0478 0.0461 -0.0178 -0.0066 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1131 2.3253 0.4612 0.9274 1.8385 3.6711 0.0627 0.0314 0.0628 0.0314 2px 2.0913 2.2015 0.0000 0.0000 1.5426 3.6393 0.6085 0.3507 0.5707 1.1745 2pz 2.2673 2.4469 0.0000 0.0000 1.6535 3.2921 1.2656 1.5792 1.1649 0.5903 3d0 1.9618 1.0436 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1126 1.2537 0.0000 0.0000 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0416 1.1114 0.0000 0.0000 0.0044 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0928 2.1854 0.0000 0.0000 1.9173 3.2589 1.8375 -0.0148 1.7469 -0.0180 3d2- 1.0304 1.1034 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1223 1.2274 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8338 14.8991 0.4612 0.9274 6.9590 13.8752 3.7743 1.9464 3.5453 1.7782 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17325540 0.00000000 -3.86280983 Total nuclear -0.00113384 0.00000000 1.78579106 Total 0.17212157 0.00000000 -2.07701877 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.43573592 0.00000000 1.02226483 -214.55256690 0.00000000 -454.02869580 Total nuclear 184.04612900 0.00000000 -0.00006862 184.03777158 0.00000000 456.90697283 Total -30.38960692 0.00000000 1.02219622 -30.51479532 0.00000000 2.87827703 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.85489543 0.00000000 1.53339725 119.67964896 0.00000000 -239.53454439 Total nuclear -136.42624321 0.00000000 -0.00010293 -136.43877933 0.00000000 272.86502254 Total -16.57134778 0.00000000 1.53329433 -16.75913037 0.00000000 33.33047815 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33254671 0.00026782 0.00109099 0.00159521 0.00154963 0.12041716 0.00182621 0.00142620 0.39616761 0.01374577 -0.00451280 0.00031854 0.01472899 -0.01541816 0.46710178 -0.02380632 -0.02239490 0.00419923 -0.00458680 0.00012174 0.46435421 symmetry species 2 -0.26502192 0.06355165 0.38154575 -0.04775261 -0.23275684 -0.24582685 0.20884693 -0.04797024 -0.07637893 0.39513981 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 -0.0017 -0.0033 -0.0017 -0.0035 0.0000 0.0000 0.0001 -0.0001 2px 0.0003 0.0003 0.0000 0.0000 -0.0027 0.0048 -0.0012 0.0007 -0.0001 -0.0014 2pz -0.0005 -0.0008 0.0000 0.0000 0.0078 0.0220 -0.0010 -0.0003 0.0024 -0.0022 3d0 0.0010 0.4230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2164 -0.1909 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.3535 0.3585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0005 0.0000 0.0000 0.0000 -0.0011 -0.0021 0.0009 0.0003 0.0045 0.0001 3d2- -0.1987 0.3050 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 3d1- -0.1060 0.2499 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.1661 1.1449 -0.0017 -0.0033 0.0023 0.0213 -0.0014 0.0007 0.0069 -0.0036 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1134 2.3251 0.4571 0.9248 1.8342 3.6686 0.0627 0.0314 0.0624 0.0305 2px 2.0903 2.2017 0.0000 0.0000 1.5306 3.6424 0.6081 0.3507 0.5644 1.1388 2pz 2.2665 2.4458 0.0000 0.0000 1.6135 3.2751 1.2656 1.5792 1.1549 0.5741 3d0 1.9636 1.6632 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1138 0.7945 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0435 1.1105 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0927 2.1854 0.0000 0.0000 1.9180 3.2522 1.8375 -0.0149 1.7345 -0.0180 3d2- 1.0305 1.1384 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1224 1.1987 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8373 15.0637 0.4571 0.9248 6.9032 13.8520 3.7739 1.9464 3.5162 1.7255 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18112915 0.00000000 -3.89940944 Total nuclear -0.00113384 0.00000000 1.78579106 Total 0.17999532 0.00000000 -2.11361838 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.94820857 0.00000000 1.77777257 -213.97505104 0.00000000 -452.96705241 Total nuclear 184.04612900 0.00000000 -0.00006862 184.03777158 0.00000000 456.90697283 Total -28.90207957 0.00000000 1.77770395 -29.93727945 0.00000000 3.93992042 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.52284316 0.00000000 2.66665885 118.98257945 0.00000000 -239.50542261 Total nuclear -136.42624321 0.00000000 -0.00010293 -136.43877933 0.00000000 272.86502254 Total -15.90340005 0.00000000 2.66655592 -17.45619988 0.00000000 33.35959993 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50011438 -0.00127174 0.00076189 -0.00146550 0.00088834 0.02944736 -0.00144096 0.00060058 -0.41116363 0.13986242 0.00242596 -0.00018515 -0.00668626 0.00901147 -0.03080314 0.01087099 0.03276677 -0.00777882 -0.00149189 -0.00237445 -0.03561331 symmetry species 2 0.43159131 -0.06382434 -0.21706557 0.04810468 0.23324093 0.41218323 -0.20924424 0.04737704 0.07672101 -0.23047857 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0017 0.0017 0.0016 0.0014 0.0001 0.0001 -0.0001 0.0001 2px 0.0004 0.0004 0.0000 0.0000 0.0024 -0.0010 0.0024 -0.0007 -0.0007 0.0035 2pz 0.0002 0.0002 0.0000 0.0000 0.0084 -0.0008 0.0038 0.0068 -0.0026 0.0016 3d0 0.0025 -0.1079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4798 -0.0931 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4914 -0.2050 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0002 0.0003 0.0000 0.0000 -0.0012 -0.0001 0.0063 -0.0002 -0.0043 0.0001 3d2- 0.4816 -0.2650 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4624 -0.2788 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9181 -0.9488 0.0017 0.0017 0.0114 -0.0002 0.0126 0.0060 -0.0077 0.0053 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.18 0.00 - Input processing : 0.63 0.00 - Create GUGA tables : 0.02 0.00 - Create determinant tables : 0.53 0.00 2) Wave function optimization : 8495.11 0.96 - transformation section : 6012.02 0.68 . AO=>MO integral transformation : 2347.04 0.27 . Fock-matrix generation : 2386.63 0.27 - CI optimization : 2392.62 0.27 . construct Hdiag : 1.69 0.00 . construct Hsel : 29.91 0.00 . Davidson diagonalization : 2244.32 0.25 .. sigma vector generation : 1728.77 0.20 .. HCSCE : 0.91 0.00 .. page_in/page_out : 231.49 0.03 . density matrix generation : 114.93 0.01 - orbital optimization : 89.82 0.01 3) Output section : 339.39 0.04 - Create/update the file RELAX : 330.24 0.04 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 9.14 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 8835.68 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 16.00 6294.75 19.00 7475.02 15 JOBIPH 1336.76 100.00 9016.83 286.00 9494.52 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 490.22 162.00 3781.69 63.00 1470.66 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 71859.0018395664.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 72183.0018417841.80 389.00 18734.92 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Jan 9 09:10:32 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Jan 9 09:10:32 CET 2003 Input File: yannick.temp_interpret.8081 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 09:10:32 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 08:35:56 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.08504 4 H23 -2.45003 -4.24357 0.08504 5 O1 2.97462 0.00000 0.08504 6 O23 -1.48740 -2.57607 0.08504 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.08504 12 O23 -1.48740 2.57607 0.08504 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.671298 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8632 -4.5286 -3.2930 -3.2885 -2.9698 -2.9693 -1.5534 -1.5298 -0.9761 -0.8968 1 FE1 1s 0.0004 0.4305 -0.0006 0.0000 0.0007 -0.0009 0.0198 -0.0006 -0.0316 -0.0299 2 FE1 1s 0.0008 0.7577 -0.0005 0.0000 0.0018 -0.0025 0.0415 -0.0014 -0.0665 -0.0660 3 FE1 1s 0.0005 0.5167 -0.0027 0.0001 -0.0009 0.0019 0.0293 -0.0006 -0.0555 -0.0430 4 FE1 1s 0.0017 0.0260 0.0084 -0.0020 0.0031 -0.0055 -0.0662 0.0001 0.0634 -0.0050 5 FE1 1s -0.0074 -0.0155 0.0354 0.0022 -0.0019 0.0028 0.0166 0.0154 -0.0828 0.0746 6 FE1 1s -0.0001 0.0000 0.0041 0.0000 0.0006 -0.0015 0.0041 0.0007 0.0071 -0.0634 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.0934 -0.0597 -0.0001 -0.0049 0.0000 -0.0022 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6175 -0.3950 -0.0009 -0.0344 -0.0003 -0.0157 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3347 -0.2133 -0.0003 -0.0124 -0.0007 -0.0083 10 FE1 2px -0.0024 0.0002 -0.0004 -0.0038 -0.0052 -0.0034 0.0007 0.0220 0.0005 0.0126 11 FE1 2px 0.0007 0.0002 0.0002 -0.0006 0.0001 -0.0002 0.0012 -0.0073 -0.0010 0.0059 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0591 -0.0926 -0.0053 0.0001 0.0075 0.0027 13 FE1 2pz -0.0001 -0.0013 -0.0046 0.0001 0.3915 -0.6133 -0.0369 0.0010 0.0529 0.0192 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.2166 -0.3382 -0.0153 0.0006 0.0232 -0.0030 15 FE1 2pz -0.0001 -0.0051 -0.0130 0.0012 0.0014 -0.0019 0.0146 -0.0004 -0.0109 0.1332 16 FE1 2pz 0.0009 0.0033 -0.0105 -0.0002 -0.0010 0.0025 -0.0080 -0.0033 0.0191 0.0866 17 FE1 3d0 -0.0011 -0.0061 0.0001 0.0000 -0.0014 0.0015 -0.0073 0.0038 0.1335 0.0019 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0001 -0.0018 0.0015 0.0550 -0.0093 19 FE1 3d0 0.0015 0.0024 -0.0015 -0.0007 0.0038 -0.0057 0.0000 -0.0031 0.0212 -0.1491 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 -0.0001 -0.0001 -0.0140 -0.0083 -0.0126 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0002 -0.0001 -0.0112 -0.0032 -0.0057 22 FE1 3d1+ 0.0037 0.0000 -0.0002 0.0008 0.0000 -0.0002 -0.0005 -0.0050 0.0008 -0.0078 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0001 0.0002 0.0107 0.0005 0.0052 24 FE1 3d2+ -0.0008 0.0000 0.0001 -0.0001 0.0004 0.0000 0.0006 0.0081 -0.0004 0.0025 25 FE1 3d2+ 0.0031 -0.0001 -0.0007 -0.0025 -0.0007 0.0000 -0.0006 -0.0020 -0.0005 -0.0112 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0019 -0.0019 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0035 0.0030 0.0001 0.0006 -0.0001 0.0003 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0000 -0.0002 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0003 0.0007 30 FE2 1s 0.4361 -0.0005 0.0019 0.0000 0.0003 -0.0005 0.0206 -0.0004 -0.0501 0.0490 31 FE2 1s 0.7790 -0.0011 0.0031 0.0000 0.0001 -0.0002 0.0445 -0.0008 -0.1097 0.1028 32 FE2 1s 0.5028 -0.0003 0.0047 -0.0003 0.0024 -0.0035 0.0321 -0.0006 -0.0885 0.1065 33 FE2 1s 0.0092 -0.0017 -0.0089 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0.0046 -0.0105 -0.0573 0.1905 104 N45 2px 0.0041 -0.0002 0.0032 0.0024 0.0005 0.0008 0.0049 -0.0243 -0.0498 0.1586 105 N45 2py 0.0073 -0.0001 0.0027 0.0018 0.0002 0.0001 0.0079 -0.0193 -0.0992 0.3279 106 N45 2py 0.0028 -0.0002 0.0043 0.0028 -0.0005 0.0004 0.0081 -0.0136 -0.0763 0.2728 107 N45 2pz -0.0059 0.0001 -0.0022 -0.0015 -0.0002 -0.0001 -0.0071 0.0159 0.0813 -0.2645 108 N45 2pz -0.0081 0.0003 -0.0033 0.0002 -0.0002 -0.0003 0.0033 0.0183 0.0781 -0.3005 109 N6 1s 0.0024 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0043 0.0106 -0.0472 110 N6 2px 0.0084 -0.0002 -0.0001 0.0022 0.0002 0.0003 -0.0011 -0.0230 0.0494 -0.2333 111 N6 2px 0.0108 -0.0001 -0.0004 0.0020 0.0004 0.0000 -0.0008 -0.0281 0.0378 -0.2136 112 N6 2pz 0.0060 -0.0001 0.0000 0.0016 0.0001 0.0002 -0.0011 -0.0166 0.0349 -0.1632 113 N6 2pz 0.0063 -0.0001 -0.0004 0.0026 0.0002 0.0002 0.0029 -0.0183 0.0329 -0.1801 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8885 -0.8145 -0.8054 -0.7726 -0.7577 -0.7254 -0.7134 -0.8910 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0.3021 -0.0168 0.0140 0.0289 0.0005 95 N12 2pz -0.0223 -0.2365 0.0236 0.1804 0.2622 0.2367 -0.0155 0.0035 0.0277 0.0039 96 N12 2pz -0.0284 -0.2807 0.0192 0.2126 0.3532 0.2573 0.0100 0.0111 0.0575 0.0074 97 N3 1s 0.0026 0.0257 -0.0004 0.0284 -0.0227 0.0342 -0.0820 0.0020 0.0070 -0.0020 98 N3 2px 0.0074 0.0665 0.0001 0.0730 -0.0683 0.0978 -0.2172 0.0091 0.0175 -0.0048 99 N3 2px 0.0105 0.0266 0.0013 0.0970 -0.0320 0.1065 -0.2377 0.0151 0.0301 -0.0043 100 N3 2pz -0.0152 -0.1283 0.0002 -0.1555 0.1149 -0.1870 0.4368 -0.0160 -0.0396 0.0100 101 N3 2pz -0.0092 -0.1600 0.0054 -0.1886 0.1549 -0.2379 0.5432 -0.0284 -0.0777 0.0111 102 N45 1s -0.0503 0.0481 -0.0496 0.0214 -0.0008 0.0119 0.0211 -0.0082 0.0512 0.0033 103 N45 2px 0.1256 -0.1177 0.1188 -0.0497 -0.0028 -0.0306 -0.0525 0.0209 -0.1313 -0.0109 104 N45 2px 0.1713 -0.0930 0.2233 -0.1143 -0.0016 -0.0429 -0.0425 0.0317 -0.2112 -0.0104 105 N45 2py 0.2199 -0.2022 0.2245 -0.0947 -0.0007 -0.0506 -0.0958 0.0375 -0.2260 -0.0095 106 N45 2py 0.1857 -0.1488 0.1730 -0.0576 -0.0288 -0.0386 -0.1019 0.0345 -0.2011 -0.0089 107 N45 2pz -0.1807 0.1586 -0.1849 0.0730 0.0005 0.0375 0.0724 -0.0315 0.1861 0.0153 108 N45 2pz -0.2013 0.2407 -0.1993 0.1245 -0.0035 0.0865 0.1243 -0.0333 0.2299 0.0142 109 N6 1s 0.0138 0.0294 0.0466 -0.0148 0.0103 0.0169 0.0030 0.0086 -0.0540 -0.0005 110 N6 2px 0.0714 0.1441 0.2373 -0.0712 0.0544 0.0865 0.0137 0.0441 -0.2711 -0.0026 111 N6 2px 0.1009 0.1229 0.2746 -0.0756 0.0738 0.0997 0.0070 0.0498 -0.3098 -0.0042 112 N6 2pz 0.0532 0.0982 0.1726 -0.0489 0.0368 0.0578 0.0075 0.0323 -0.1925 -0.0017 113 N6 2pz 0.0591 0.1305 0.1829 -0.0674 0.0413 0.0694 0.0390 0.0347 -0.2204 -0.0044 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8426 -1.2140 -1.1735 -0.2009 -0.1739 -0.1632 -0.1417 -0.1311 -0.1049 -0.0904 1 FE1 1s -0.0020 -0.0019 0.0005 0.0059 -0.0172 -0.0008 0.0003 0.0002 0.0024 -0.0229 2 FE1 1s -0.0053 -0.0030 0.0009 0.0167 -0.0366 -0.0009 0.0042 0.0002 0.0069 -0.0510 3 FE1 1s -0.0011 -0.0110 0.0016 -0.0025 -0.0409 -0.0059 -0.0129 0.0015 -0.0020 -0.0479 4 FE1 1s -0.0038 0.0387 -0.0121 -0.0249 0.3695 0.0522 0.1027 -0.0680 0.0716 0.6665 5 FE1 1s 0.0456 0.0072 0.0390 -1.8749 -1.9437 -0.3874 0.4041 0.2755 -3.2153 -0.5141 6 FE1 1s 0.0085 0.0051 0.0012 -0.0847 0.6010 0.0204 -0.9244 -0.1090 -3.3119 -2.2302 7 FE1 2px 0.0013 -0.0003 0.0003 0.0001 0.0000 0.0017 -0.0002 -0.0020 0.0004 0.0007 8 FE1 2px 0.0098 -0.0023 0.0023 0.0006 0.0000 0.0123 -0.0011 -0.0145 0.0029 0.0051 9 FE1 2px -0.0062 -0.0006 0.0003 0.0011 0.0039 -0.0106 -0.0020 0.0009 0.0029 0.0079 10 FE1 2px -0.0082 -0.0011 0.0166 -0.0074 -0.0402 0.2800 -0.0002 -0.0851 -0.0027 -0.0884 11 FE1 2px 0.0304 -0.0036 0.0012 -0.0423 -0.0120 0.2024 -0.3128 2.2019 0.0080 -0.0762 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0005 -0.0002 0.0032 0.0003 -0.0027 0.0003 13 FE1 2pz -0.0031 -0.0022 0.0000 -0.0082 -0.0036 -0.0014 0.0234 0.0021 -0.0197 0.0019 14 FE1 2pz -0.0003 0.0018 -0.0002 -0.0100 0.0167 0.0020 -0.0109 -0.0023 -0.0001 0.0252 15 FE1 2pz 0.0125 -0.0430 0.0073 0.0344 -0.1954 -0.0320 0.1922 0.0674 -0.1225 -0.3406 16 FE1 2pz -0.0174 -0.0139 -0.0067 0.6192 0.7695 0.1647 -1.2026 -0.2242 2.4350 1.4605 17 FE1 3d0 -0.0561 0.0552 -0.0092 -0.0005 -0.0212 -0.0037 0.0235 0.0036 -0.0177 -0.0295 18 FE1 3d0 -0.0157 0.0311 -0.0041 0.0139 -0.0033 -0.0042 0.0111 0.0017 0.0089 -0.0153 19 FE1 3d0 -0.0289 0.0171 -0.0096 0.1189 0.1476 0.0618 0.0563 -0.0282 -0.0258 0.0713 20 FE1 3d1+ -0.8082 -0.0235 0.0123 -0.0004 0.0027 -0.0093 -0.0074 -0.0193 0.0066 0.0052 21 FE1 3d1+ -0.2592 -0.0097 0.0046 -0.0003 0.0021 -0.0177 -0.0059 0.0042 0.0037 0.0033 22 FE1 3d1+ 0.0760 0.0039 -0.0186 0.0065 0.0293 -0.0526 0.1018 -0.3675 -0.0341 0.0937 23 FE1 3d2+ 0.2919 -0.0031 0.0095 -0.0005 -0.0025 0.0157 0.0058 -0.0013 -0.0048 -0.0020 24 FE1 3d2+ 0.0860 -0.0017 0.0051 -0.0013 -0.0060 0.0061 -0.0001 -0.0104 -0.0009 -0.0129 25 FE1 3d2+ -0.0583 0.0046 -0.0206 0.0043 0.0486 0.0861 0.0125 0.2018 -0.0161 0.1658 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 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-0.0015 -0.0034 -0.0046 0.0119 -0.0009 0.0003 39 FE2 2px 0.0125 0.0087 -0.0114 0.0368 0.0263 0.1104 0.0911 -0.2341 0.0191 -0.0332 40 FE2 2px 0.0377 -0.0046 0.0170 -0.0477 0.0045 -1.7416 0.0121 -1.2725 0.0053 0.0717 41 FE2 2pz 0.0003 -0.0005 -0.0002 -0.0022 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0005 42 FE2 2pz 0.0018 -0.0038 -0.0016 -0.0159 -0.0164 -0.0017 -0.0080 -0.0023 -0.0050 -0.0037 43 FE2 2pz 0.0006 0.0051 -0.0008 0.0324 0.0002 -0.0024 0.0134 0.0007 0.0203 -0.0289 44 FE2 2pz 0.0052 -0.0456 0.0053 -0.3567 -0.0936 0.0360 -0.2746 0.0017 -0.1589 0.2483 45 FE2 2pz -0.0087 -0.0047 -0.0085 1.3724 1.3247 0.0596 0.7781 0.0231 1.7898 0.7725 46 FE2 3d0 0.0055 -0.7371 0.0160 0.0201 0.0177 -0.0011 0.0190 0.0005 0.0205 0.0078 47 FE2 3d0 0.0014 -0.2029 0.0041 -0.0003 -0.0012 0.0000 0.0151 -0.0033 -0.0007 0.0085 48 FE2 3d0 0.0238 -0.0131 0.0195 -0.1599 -0.1204 -0.0560 0.0065 0.1159 -0.2239 -0.1498 49 FE2 3d1+ 0.0383 -0.2852 0.7432 0.0023 0.0026 -0.0202 0.0028 -0.0216 0.0037 0.0010 50 FE2 3d1+ -0.0147 -0.0739 0.1742 0.0003 -0.0013 0.0129 0.0002 -0.0036 0.0001 -0.0052 51 FE2 3d1+ -0.0151 0.0116 -0.0530 -0.0199 -0.0071 -0.2599 0.0380 -0.2346 -0.0318 -0.0091 52 FE2 3d2+ 0.0004 0.4139 0.5456 0.0005 -0.0007 0.0115 0.0006 -0.0045 -0.0011 0.0065 53 FE2 3d2+ -0.0104 0.1055 0.1258 -0.0036 -0.0051 0.0115 -0.0011 0.0076 -0.0039 -0.0060 54 FE2 3d2+ -0.0513 -0.0033 -0.0283 0.0277 0.0407 -0.1592 0.0049 -0.1650 0.0343 0.0909 55 FE2 4f0 -0.0002 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0001 0.0003 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0002 -0.0004 57 FE2 4f2+ -0.0004 -0.0005 -0.0007 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 -0.0002 0.0001 0.0002 -0.0004 0.0000 -0.0007 -0.0001 0.0001 -0.0005 59 H1 1s 0.0385 -0.0114 0.0046 -0.0069 0.0191 -0.0028 0.0181 0.0090 -0.0210 0.0315 60 H1 1s 0.0604 -0.0058 0.0158 0.0389 -0.0602 -0.0620 -0.0390 0.0052 0.0862 -0.1326 61 H23 1s -0.0389 -0.0135 -0.0061 -0.0156 0.0343 0.0033 0.0334 -0.0060 -0.0391 0.0705 62 H23 1s -0.0608 -0.0012 -0.0174 0.1037 -0.0689 0.0385 -0.0089 -0.0067 0.1630 -0.2954 63 O1 1s 0.0570 -0.0049 0.0234 -0.0214 0.0442 -0.0311 0.0282 0.0252 -0.0278 0.0472 64 O1 1s -0.0816 0.0056 -0.0412 0.0758 -0.1426 0.1703 -0.0748 -0.1167 0.1048 -0.1973 65 O1 2px 0.0874 -0.0212 0.0144 0.0161 -0.0251 0.0459 -0.0047 -0.0434 0.0155 -0.0040 66 O1 2px 0.0879 -0.0225 0.0278 -0.0124 -0.0274 0.0964 -0.0324 -0.0825 0.0091 0.0164 67 O1 2px -0.0037 -0.0010 0.0058 -0.1403 0.2004 0.3695 0.1309 -0.1008 -0.2731 0.4258 68 O1 2pz 0.0321 0.0427 -0.0036 -0.0212 0.0004 -0.0423 0.0328 -0.0438 -0.0087 0.0264 69 O1 2pz 0.0076 0.0395 0.0075 -0.0309 0.0104 -0.0610 0.0561 -0.0551 -0.0230 0.0568 70 O1 2pz -0.0339 0.0131 0.0012 0.2199 0.1464 -0.1896 -0.0989 -0.5131 0.2537 0.0207 71 O1 3d0 -0.0025 0.0007 -0.0002 -0.0007 0.0005 -0.0036 -0.0018 0.0020 0.0007 0.0002 72 O1 3d1+ -0.0030 0.0003 0.0015 0.0011 0.0011 0.0010 -0.0006 0.0012 0.0007 0.0003 73 O1 3d2+ 0.0034 -0.0009 0.0007 0.0012 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-0.0012 -0.0008 0.0017 -0.0031 -0.0039 -0.0024 0.0024 0.0009 -0.0016 86 O23 3d1- -0.0023 -0.0012 0.0011 -0.0019 -0.0020 0.0000 -0.0004 0.0004 -0.0001 -0.0001 87 O23 3d0 0.0026 0.0003 0.0005 -0.0011 0.0003 0.0039 -0.0028 -0.0024 0.0014 0.0012 88 O23 3d1+ -0.0011 -0.0003 0.0008 -0.0013 -0.0012 0.0012 0.0002 0.0028 -0.0007 -0.0005 89 O23 3d2+ 0.0021 0.0001 0.0001 -0.0010 0.0019 -0.0005 0.0013 0.0005 -0.0006 -0.0004 90 N12 1s 0.0086 -0.0030 0.0003 0.0082 -0.0289 0.0039 0.0255 -0.0049 -0.0111 -0.0352 91 N12 2px -0.0310 0.0066 -0.0008 -0.0097 0.0186 -0.0191 0.0050 0.0615 -0.0102 0.0240 92 N12 2px -0.0686 0.0058 0.0057 0.0059 -0.0110 -0.0007 0.0605 -0.0153 -0.0473 -0.0357 93 N12 2py -0.0467 0.0119 -0.0022 -0.0160 0.0297 -0.0009 0.0246 -0.0394 -0.0185 0.0658 94 N12 2py -0.0888 0.0129 -0.0098 0.0136 0.0223 0.0236 0.1555 -0.1407 -0.1075 0.1301 95 N12 2pz -0.0409 0.0103 -0.0018 -0.0049 0.0398 0.0052 -0.0698 -0.0237 0.0716 0.0960 96 N12 2pz -0.0686 0.0126 0.0004 -0.0130 0.0096 0.0010 -0.0252 -0.0799 0.0682 0.0855 97 N3 1s -0.0103 -0.0006 0.0002 0.0042 -0.0124 -0.0075 0.0069 0.0095 -0.0027 -0.0156 98 N3 2px -0.0234 -0.0007 0.0000 0.0067 0.0011 -0.0079 -0.0363 0.0014 0.0322 0.0177 99 N3 2px -0.0641 -0.0003 0.0004 -0.0091 0.0302 0.0121 -0.0901 -0.1497 0.0935 0.0752 100 N3 2pz 0.0690 0.0037 -0.0003 -0.0101 0.0193 0.0137 0.0046 0.0081 0.0035 0.0514 101 N3 2pz 0.1189 0.0058 -0.0030 -0.0242 0.0036 0.0120 0.0493 0.0770 -0.0354 0.0618 102 N45 1s 0.0133 0.0016 0.0011 0.0465 -0.0023 0.0150 0.0068 0.0051 0.0279 -0.0413 103 N45 2px -0.0331 0.0009 -0.0091 -0.0172 0.0313 -0.1067 0.0233 -0.0361 -0.0121 0.0260 104 N45 2px -0.0397 -0.0015 -0.0302 0.0303 0.0648 -0.1210 0.1148 -0.0425 0.0020 -0.0383 105 N45 2py -0.0603 -0.0065 -0.0157 -0.0295 0.0436 0.0490 0.0401 0.0452 -0.0468 0.1092 106 N45 2py -0.0599 -0.0065 -0.0279 0.0696 0.1158 0.1413 0.1709 0.1465 -0.0416 0.1971 107 N45 2pz 0.0492 0.0091 0.0129 0.1012 0.0429 -0.0018 0.0771 0.0215 0.1164 -0.0551 108 N45 2pz 0.0575 -0.0009 0.0408 0.0496 -0.0632 -0.0302 -0.0209 0.0864 0.2034 -0.2532 109 N6 1s -0.0142 0.0030 -0.0010 0.0235 0.0010 -0.0158 0.0036 0.0003 0.0155 -0.0194 110 N6 2px -0.0724 0.0120 -0.0165 0.0178 -0.0234 -0.0085 -0.0241 0.0179 0.0259 -0.0502 111 N6 2px -0.0863 0.0166 -0.0495 -0.0161 -0.0514 0.1036 -0.0969 0.0515 0.0425 -0.0617 112 N6 2pz -0.0517 0.0134 -0.0117 0.0513 0.0241 -0.0001 0.0449 -0.0013 0.0580 -0.0400 113 N6 2pz -0.0507 0.0104 -0.0324 0.0321 -0.0097 0.0362 0.0372 0.0065 0.0908 -0.1314 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0793 -0.0568 -0.0442 -0.0333 -0.0286 -0.0178 -0.0052 0.0088 0.0128 0.0291 1 FE1 1s 0.0033 -0.0013 -0.0005 -0.0014 0.0055 -0.0081 -0.0002 0.0214 0.0086 -0.0015 2 FE1 1s 0.0069 -0.0025 0.0017 -0.0003 0.0110 -0.0175 -0.0020 0.0404 -0.0009 0.0073 3 FE1 1s 0.0087 -0.0041 -0.0122 -0.0148 0.0158 -0.0184 0.0043 0.0774 0.0964 -0.0456 4 FE1 1s -0.1511 -0.0216 0.3517 0.1049 0.4739 -0.1694 0.5699 -0.1492 -2.0866 0.9034 5 FE1 1s -0.1873 0.1558 3.8819 -0.0351 -2.5940 0.5187 0.7855 -5.1644 1.1806 -1.9800 6 FE1 1s 0.2650 0.2773 1.9613 0.2341 -0.4986 0.2852 -0.1313 -2.0404 -0.1572 -0.4166 7 FE1 2px 0.0023 0.0006 0.0005 -0.0012 -0.0008 0.0023 -0.0012 0.0000 -0.0008 -0.0016 8 FE1 2px 0.0165 0.0040 0.0035 -0.0083 -0.0061 0.0170 -0.0088 0.0003 -0.0060 -0.0114 9 FE1 2px 0.0192 -0.0002 0.0018 -0.0165 0.0034 0.0035 0.0033 -0.0129 -0.0001 0.0076 10 FE1 2px -0.4884 -0.2027 -0.0252 0.3723 0.0143 0.2084 -0.0774 0.0419 -0.0270 -0.0550 11 FE1 2px -0.0158 1.1973 0.0563 0.1208 -0.4202 0.5303 -0.3422 0.9412 -0.3867 -0.9996 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0001 -0.0012 -0.0031 0.0042 0.0061 -0.0066 -0.0001 13 FE1 2pz -0.0050 -0.0059 -0.0007 -0.0009 -0.0086 -0.0227 0.0307 0.0444 -0.0476 -0.0004 14 FE1 2pz -0.0090 -0.0063 0.0054 0.0063 -0.0426 -0.0141 0.0224 -0.0124 0.0156 -0.0112 15 FE1 2pz 0.0883 0.0347 -0.3177 -0.1620 0.2367 0.2145 -0.7353 0.5179 0.2890 -0.0645 16 FE1 2pz -0.2124 -0.2992 -1.2772 -0.1572 1.0840 -0.5370 0.5946 3.7543 -0.6747 1.2129 17 FE1 3d0 0.0052 0.0001 0.0085 -0.0019 0.0361 -0.0103 0.0436 0.0779 0.0714 0.0164 18 FE1 3d0 0.0036 0.0012 0.0251 -0.0015 0.0319 -0.0105 0.0808 0.0218 0.0061 -0.0016 19 FE1 3d0 0.0081 0.0365 -0.3464 0.2648 -0.4800 0.0014 -0.3329 -0.9341 0.4532 0.0790 20 FE1 3d1+ -0.0141 -0.0281 0.0013 0.0077 -0.0070 0.0674 -0.0028 -0.0109 -0.0055 0.0038 21 FE1 3d1+ 0.0137 0.0033 0.0014 -0.0016 -0.0163 0.0438 -0.0021 0.0022 -0.0008 -0.0004 22 FE1 3d1+ 0.1556 -0.0026 -0.0207 0.0795 0.2900 -0.2095 0.1669 -0.2562 0.0135 0.3206 23 FE1 3d2+ 0.0111 0.0176 -0.0012 -0.0063 -0.0165 0.0383 0.0085 0.0263 -0.0011 -0.0137 24 FE1 3d2+ -0.0149 -0.0259 0.0021 -0.0118 -0.0268 0.0303 -0.0079 0.0283 0.0036 -0.0238 25 FE1 3d2+ 0.2777 0.5823 -0.0319 0.3665 0.2943 -0.0688 0.1733 -0.1635 -0.0830 0.2958 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ -0.0003 -0.0007 0.0000 -0.0002 0.0003 -0.0004 -0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ -0.0003 0.0002 0.0000 -0.0004 0.0001 -0.0015 0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 0.0005 -0.0003 -0.0006 -0.0006 -0.0013 0.0004 30 FE2 1s 0.0015 -0.0023 0.0071 0.0093 -0.0459 0.0015 -0.0589 0.0318 0.0393 0.0877 31 FE2 1s 0.0050 -0.0053 0.0096 0.0200 -0.1043 0.0023 -0.1175 0.0632 0.0736 0.1865 32 FE2 1s -0.0040 -0.0052 0.0434 0.0278 -0.1131 0.0071 -0.2081 0.1132 0.1596 0.2659 33 FE2 1s -0.0421 -0.0200 -0.1935 -0.0037 0.1479 -0.3058 2.2906 -1.0922 -2.0215 -1.8197 34 FE2 1s -0.3569 -0.3542 -3.5030 0.1095 1.3741 -0.6080 -2.1013 6.5380 1.6075 2.8401 35 FE2 1s 0.0808 -0.1681 -2.1556 -0.2900 0.9937 -0.1222 0.1359 1.6621 -0.1464 0.1970 36 FE2 2px 0.0020 -0.0001 0.0000 -0.0042 -0.0040 0.0043 -0.0014 0.0039 -0.0005 -0.0067 37 FE2 2px 0.0145 -0.0004 -0.0001 -0.0311 -0.0294 0.0317 -0.0100 0.0288 -0.0037 -0.0493 38 FE2 2px 0.0058 0.0060 -0.0010 0.0047 -0.0162 0.0243 -0.0066 0.0185 -0.0053 -0.0274 39 FE2 2px -0.2995 -0.3556 0.0068 -0.0214 0.3646 -0.4403 0.1779 -0.4639 0.1341 0.6611 40 FE2 2px 1.1543 -0.3836 0.1107 -1.4788 -0.6009 -0.4842 -0.2349 0.0863 0.1557 -0.4167 41 FE2 2pz 0.0014 0.0009 -0.0022 -0.0024 0.0112 0.0025 -0.0017 -0.0016 0.0029 -0.0045 42 FE2 2pz 0.0100 0.0068 -0.0163 -0.0179 0.0829 0.0181 -0.0123 -0.0114 0.0217 -0.0331 43 FE2 2pz 0.0092 0.0047 -0.0020 -0.0009 0.0161 0.0050 0.0176 -0.0470 -0.0054 -0.0050 44 FE2 2pz -0.1773 -0.1258 0.0960 0.1073 -0.7767 -0.2150 -0.1704 1.1124 -0.2949 0.5672 45 FE2 2pz 0.1266 -0.0853 -3.0185 -0.4891 2.0176 0.1211 -1.3318 2.4910 0.2216 0.5296 46 FE2 3d0 -0.0047 0.0043 0.0771 0.0056 0.0151 0.0016 0.0183 -0.0104 0.0357 0.0010 47 FE2 3d0 0.0011 0.0074 0.0366 0.0032 0.0727 -0.0066 0.0509 -0.0025 -0.0416 -0.0013 48 FE2 3d0 -0.0490 -0.1361 -0.5145 -0.3109 -0.8710 0.1829 -1.2425 1.0533 0.1482 -0.0139 49 FE2 3d1+ -0.0057 0.0493 0.0002 0.0080 0.0027 -0.0104 0.0047 -0.0050 0.0005 0.0176 50 FE2 3d1+ -0.0343 -0.0015 -0.0033 0.0090 -0.0026 0.0087 -0.0008 0.0032 0.0020 -0.0151 51 FE2 3d1+ 0.0795 -0.3210 0.0550 -0.2535 0.0406 -0.0860 -0.1030 0.0421 0.0006 -0.1476 52 FE2 3d2+ 0.0509 -0.0289 0.0041 -0.0102 -0.0013 -0.0087 -0.0070 0.0015 -0.0038 -0.0017 53 FE2 3d2+ -0.0133 -0.0307 0.0037 -0.0048 -0.0007 0.0099 -0.0113 0.0109 -0.0015 -0.0146 54 FE2 3d2+ 0.3325 0.3459 -0.0663 0.0936 -0.0335 -0.2055 0.1444 -0.1722 0.0950 0.2189 55 FE2 4f0 -0.0008 0.0003 0.0020 0.0005 0.0005 -0.0003 0.0015 -0.0003 -0.0013 -0.0003 56 FE2 4f1+ -0.0012 0.0004 0.0002 -0.0021 -0.0011 0.0008 0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0013 -0.0013 0.0005 -0.0015 -0.0007 0.0006 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0001 -0.0001 0.0001 -0.0003 -0.0007 0.0008 59 H1 1s -0.0269 -0.0503 -0.0159 0.0021 -0.0100 0.0142 0.0391 -0.0210 -0.0708 0.0038 60 H1 1s 0.2787 0.3167 0.0533 -0.1447 -0.1146 -0.1139 0.1426 0.0476 -0.2727 -0.1883 61 H23 1s 0.0024 0.0403 -0.0263 0.0045 -0.0527 -0.0479 0.0365 -0.0133 -0.1363 -0.0450 62 H23 1s -0.1829 -0.2875 0.0516 0.1152 0.1726 0.0473 0.4297 -0.1597 -0.5136 -0.2234 63 O1 1s -0.0431 -0.0434 -0.0013 0.0273 0.0128 -0.0094 0.0561 -0.0272 -0.0204 0.0082 64 O1 1s 0.0550 0.0381 0.0222 -0.0558 -0.0377 0.0544 -0.1516 0.1012 0.0647 -0.0179 65 O1 2px 0.0660 0.1226 0.0305 -0.0072 0.0431 -0.0513 0.0067 0.0083 0.0570 -0.0765 66 O1 2px 0.0184 0.1274 0.0350 0.0155 0.0292 -0.0825 -0.0569 0.0186 0.1686 -0.1076 67 O1 2px -1.3953 -1.7477 -0.2177 0.6862 0.0062 0.3713 0.4193 -0.4663 -0.5219 1.0442 68 O1 2pz -0.0186 0.0124 0.0525 0.0553 0.0886 0.0304 -0.0112 0.0188 -0.0702 -0.0362 69 O1 2pz -0.0182 0.0115 0.0788 0.0601 0.2110 0.0353 -0.0119 0.0284 -0.1251 -0.0114 70 O1 2pz 0.2640 -0.2905 -0.4070 -0.3408 -0.5989 -0.7099 0.5181 -0.8887 0.8124 0.1379 71 O1 3d0 -0.0021 0.0011 0.0003 0.0020 0.0017 -0.0028 0.0002 -0.0024 0.0030 0.0026 72 O1 3d1+ -0.0001 -0.0011 -0.0011 -0.0003 -0.0018 -0.0025 0.0060 -0.0065 0.0008 -0.0048 73 O1 3d2+ 0.0015 0.0020 -0.0012 -0.0029 -0.0021 -0.0010 0.0023 -0.0009 -0.0098 -0.0045 74 O23 1s 0.0099 0.0368 0.0085 -0.0243 -0.0419 -0.0137 0.0612 0.0068 -0.0619 -0.0942 75 O23 1s 0.0616 -0.0139 0.0297 0.0660 0.1307 0.0271 -0.1527 -0.0144 0.1652 0.4081 76 O23 2px -0.0848 0.0260 -0.0215 -0.0854 -0.1255 -0.0558 -0.1006 0.0632 -0.0641 -0.0749 77 O23 2px -0.1134 0.0287 -0.0181 -0.1285 -0.1645 -0.0961 -0.1168 0.1024 -0.1702 -0.1658 78 O23 2px -0.0851 -0.1572 -0.1123 1.3595 1.8812 0.3834 1.0221 -1.3211 0.7379 1.5831 79 O23 2py 0.0973 0.1033 -0.0433 0.0631 -0.0837 -0.0710 -0.0376 0.0102 -0.0867 0.1322 80 O23 2py 0.0825 0.1211 -0.0402 0.1033 0.0111 -0.1181 0.0373 -0.0287 -0.2599 0.2096 81 O23 2py -0.9709 -1.6012 0.2323 -0.3144 1.0389 0.7939 -0.2052 -0.0888 1.0933 -0.8937 82 O23 2pz 0.0117 -0.0058 0.1066 -0.1054 0.1468 -0.0291 0.0133 0.0089 -0.0869 -0.0481 83 O23 2pz 0.0073 0.0062 0.1591 -0.1646 0.3086 -0.0100 -0.0059 0.0450 -0.1640 -0.0461 84 O23 2pz -0.1997 0.3744 -0.8596 1.4773 -0.8224 0.1320 0.7086 -0.7007 0.7089 -0.6804 85 O23 3d2- -0.0027 -0.0040 -0.0027 0.0028 0.0003 -0.0023 0.0055 -0.0050 -0.0152 -0.0026 86 O23 3d1- 0.0017 -0.0035 0.0029 -0.0005 0.0044 -0.0021 -0.0120 0.0058 -0.0005 0.0132 87 O23 3d0 0.0021 -0.0009 0.0017 -0.0019 -0.0007 0.0049 -0.0012 0.0000 0.0038 -0.0015 88 O23 3d1+ -0.0034 0.0042 0.0007 -0.0042 0.0010 0.0059 -0.0029 0.0050 0.0011 0.0090 89 O23 3d2+ -0.0029 -0.0027 0.0016 -0.0011 0.0001 -0.0017 -0.0044 0.0031 0.0096 0.0007 90 N12 1s 0.0075 -0.0014 0.0040 0.0010 0.0136 -0.0039 -0.0008 0.0453 -0.0578 0.0130 91 N12 2px -0.0522 -0.0228 -0.0144 -0.0338 0.0232 -0.2297 0.0239 -0.1102 0.1091 0.0708 92 N12 2px -0.2668 -0.2512 -0.0944 -0.0880 -0.0168 -0.6214 -0.0562 -0.3143 0.3619 0.2087 93 N12 2py 0.0139 0.0034 -0.0233 0.0473 -0.0460 0.1668 0.0972 -0.0143 0.0928 0.0262 94 N12 2py 0.1211 0.1471 -0.1752 0.2586 -0.0676 0.4828 0.2344 -0.1073 0.2690 0.2625 95 N12 2pz -0.0322 -0.0254 0.0331 -0.0197 0.0054 -0.0228 -0.1948 -0.2298 -0.0473 -0.0768 96 N12 2pz -0.0732 -0.0737 0.1171 -0.0831 0.0687 -0.0412 -0.5070 -0.6108 -0.1219 -0.3687 97 N3 1s 0.0004 0.0015 0.0018 -0.0028 0.0101 -0.0097 0.0030 0.0154 -0.0257 0.0166 98 N3 2px 0.0115 0.0158 0.0137 0.0084 0.0104 0.0874 -0.0325 -0.0990 -0.0151 0.0800 99 N3 2px -0.0043 0.0164 0.0838 0.0601 0.1004 0.2339 0.0070 -0.3127 -0.0411 0.2743 100 N3 2pz 0.0094 0.0330 0.0026 0.0026 -0.0331 0.0744 -0.0476 -0.0902 0.0184 -0.0324 101 N3 2pz 0.0600 0.1142 0.0307 -0.0021 -0.0110 0.2022 -0.0854 -0.2249 0.0441 -0.0999 102 N45 1s 0.0036 -0.0118 -0.0009 0.0073 -0.0768 -0.0021 0.0001 -0.0033 -0.0137 0.0195 103 N45 2px -0.2076 0.1484 0.0346 0.2176 0.0884 -0.0338 -0.0222 0.0248 0.0002 -0.1202 104 N45 2px -0.7384 0.3030 0.0904 0.6151 0.2325 -0.0722 -0.1465 0.0526 -0.0086 -0.4438 105 N45 2py 0.1196 -0.1237 0.0910 0.0304 0.0987 -0.0095 0.0233 0.0049 -0.0057 -0.1279 106 N45 2py 0.4633 -0.2724 0.1805 0.0350 0.1511 -0.0670 0.0631 -0.1277 -0.0146 -0.3415 107 N45 2pz 0.0782 -0.0770 0.2605 0.1422 -0.1997 -0.0595 -0.0456 0.0446 0.0513 0.0080 108 N45 2pz 0.1592 -0.2949 0.6703 0.4794 -1.4153 -0.1583 -0.5743 0.5620 0.3107 -0.1131 109 N6 1s -0.0018 0.0060 0.0002 0.0141 -0.0254 -0.0114 0.0072 -0.0143 -0.0092 0.0375 110 N6 2px 0.0164 -0.0349 -0.0443 0.1763 -0.0245 -0.0429 -0.0510 0.0013 0.0030 0.0493 111 N6 2px 0.0334 -0.0764 -0.1024 0.5896 0.0452 -0.2358 -0.0679 -0.0429 0.0349 0.3696 112 N6 2pz -0.1018 0.0655 0.1208 -0.0895 -0.0802 0.0345 0.0520 -0.0213 0.0223 0.1012 113 N6 2pz -0.3046 0.1551 0.3176 -0.3041 -0.4882 0.0725 0.0274 0.0330 0.1199 0.4795 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0504 0.0747 0.0905 0.1094 0.1233 0.1564 0.1623 0.1971 0.2021 0.2185 1 FE1 1s -0.0304 -0.0055 -0.0581 -0.0063 0.0810 -0.0423 0.0234 -0.0004 0.0111 -0.0067 2 FE1 1s -0.0586 -0.0110 -0.1116 -0.0026 0.1623 -0.0565 0.0372 0.0092 0.0109 -0.0112 3 FE1 1s -0.1026 -0.0205 -0.2071 -0.0663 0.2554 -0.2658 0.1208 -0.0430 0.0834 -0.0316 4 FE1 1s 0.7684 0.6376 1.6889 1.4386 -0.0322 3.2204 -1.2776 -0.0202 -0.2874 0.1416 5 FE1 1s -1.8117 4.4109 5.4954 5.1397 5.5236 -6.5214 3.0290 5.3003 0.8541 -2.1772 6 FE1 1s -0.2332 0.5130 0.5597 0.5620 0.3175 -0.4694 0.2728 0.3470 -0.1105 -0.0945 7 FE1 2px 0.0020 0.0044 -0.0028 0.0025 0.0003 -0.0064 -0.0139 -0.0058 -0.0054 -0.0002 8 FE1 2px 0.0148 0.0318 -0.0204 0.0180 0.0019 -0.0464 -0.1014 -0.0422 -0.0390 -0.0017 9 FE1 2px 0.0165 0.0298 -0.0306 0.0248 -0.0044 -0.0336 -0.0771 -0.0373 -0.0435 -0.0169 10 FE1 2px -0.2456 -0.7680 0.6634 -0.3523 0.1752 0.3865 1.0366 0.4860 0.7407 0.2503 11 FE1 2px -0.6214 0.4844 0.7489 -0.6145 0.3244 -0.3352 -0.8971 0.0892 -0.0925 -0.5684 12 FE1 2pz -0.0010 -0.0004 -0.0027 -0.0023 -0.0012 -0.0125 0.0066 0.0008 -0.0014 -0.0004 13 FE1 2pz -0.0069 -0.0027 -0.0195 -0.0170 -0.0086 -0.0911 0.0482 0.0060 -0.0102 -0.0030 14 FE1 2pz -0.0229 0.0153 0.0016 0.0104 0.0191 -0.0943 0.0481 0.0362 -0.0337 -0.0068 15 FE1 2pz 0.3197 -0.6382 -0.1732 -0.8640 -1.6814 1.0819 -0.7416 -0.5963 0.7048 0.2157 16 FE1 2pz 0.8301 -1.4852 -1.6525 -1.5763 -1.1968 1.5283 -0.7848 -1.4587 0.1030 0.4478 17 FE1 3d0 -0.0059 0.0185 0.0204 0.0289 0.0578 0.0384 -0.0126 -0.0663 0.0669 -0.0062 18 FE1 3d0 0.0060 0.0527 0.0709 0.0572 0.0497 0.0278 -0.0060 -0.0980 0.0836 -0.0029 19 FE1 3d0 -0.3776 -0.1796 -0.8752 -0.0585 0.3955 -0.3430 0.3564 2.2649 -2.6356 0.0561 20 FE1 3d1+ 0.0207 0.0025 -0.0009 -0.0072 0.0014 -0.0286 -0.0480 -0.0080 -0.0006 -0.0333 21 FE1 3d1+ 0.0218 0.0141 0.0022 -0.0295 0.0060 0.0031 0.0274 0.0178 0.0420 -0.0243 22 FE1 3d1+ -0.2601 -0.1232 -0.0051 0.1096 -0.0906 0.1479 0.0767 -0.0670 -0.1293 -0.3273 23 FE1 3d2+ 0.0080 0.0189 -0.0019 -0.0003 -0.0001 0.0085 0.0295 0.0262 0.0406 0.0024 24 FE1 3d2+ 0.0267 0.0139 -0.0042 0.0145 0.0020 -0.0224 -0.0077 0.0202 0.0310 0.0524 25 FE1 3d2+ -0.5394 -0.1973 0.0902 -0.0891 -0.0553 0.0758 -0.3211 -0.1806 -0.6056 -0.2142 26 FE1 4f0 -0.0011 0.0009 -0.0002 0.0011 0.0019 0.0007 0.0006 0.0015 -0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 -0.0001 0.0006 -0.0012 0.0003 -0.0003 -0.0003 0.0003 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 0.0003 -0.0004 0.0003 0.0003 0.0009 0.0011 0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0005 0.0017 0.0017 -0.0010 -0.0007 0.0008 0.0000 30 FE2 1s -0.0126 0.0180 0.0184 0.0289 0.0100 0.0150 -0.0029 -0.0192 -0.0039 0.0054 31 FE2 1s -0.0287 0.0371 0.0398 0.0666 0.0319 0.0462 -0.0149 -0.0453 0.0012 0.0125 32 FE2 1s -0.0309 0.0609 0.0551 0.0666 -0.0195 -0.0218 0.0327 -0.0414 -0.0577 0.0138 33 FE2 1s 0.1952 -0.2438 -0.2709 0.0595 1.3059 1.8060 -1.0602 -0.6351 1.6519 -0.1254 34 FE2 1s 0.9483 -4.5962 -6.4959 -5.6798 -5.2400 4.5792 -2.1719 -4.7555 -1.3895 2.1081 35 FE2 1s 0.4150 -0.4996 -0.3849 -0.6071 -0.6609 0.3373 -0.1906 -0.5525 0.1344 0.1247 36 FE2 2px 0.0011 -0.0111 -0.0012 0.0165 -0.0017 -0.0014 0.0002 -0.0040 -0.0023 -0.0032 37 FE2 2px 0.0080 -0.0825 -0.0089 0.1220 -0.0126 -0.0106 0.0017 -0.0294 -0.0167 -0.0233 38 FE2 2px -0.0118 -0.0539 -0.0070 0.0651 -0.0144 -0.0056 -0.0080 -0.0138 -0.0073 -0.0425 39 FE2 2px 0.2958 1.2914 -0.1444 -1.2951 0.1724 0.1494 0.0578 0.2193 0.0912 0.7793 40 FE2 2px 0.9818 0.0819 -0.3760 0.4748 0.0017 0.4036 0.8910 -0.0174 -0.0041 0.0039 41 FE2 2pz -0.0007 0.0000 -0.0010 0.0039 0.0124 0.0097 -0.0051 0.0053 0.0029 -0.0022 42 FE2 2pz -0.0055 0.0000 -0.0076 0.0287 0.0918 0.0721 -0.0382 0.0395 0.0214 -0.0165 43 FE2 2pz -0.0097 0.0375 0.0373 0.0582 0.0704 0.0242 -0.0054 0.0184 -0.0050 -0.0074 44 FE2 2pz 0.2474 -0.6140 -0.4820 -0.9376 -1.3441 0.3294 -0.3109 -1.4024 0.9445 0.2687 45 FE2 2pz 0.6171 -1.4746 -1.7269 -1.8085 -1.7918 1.2987 -0.6638 -1.3853 -0.1480 0.5376 46 FE2 3d0 -0.0091 0.0221 0.0073 0.0225 0.0454 0.0072 0.0087 -0.0513 0.0080 0.0030 47 FE2 3d0 0.0171 0.0259 0.0211 0.0223 0.0157 0.0471 -0.0075 -0.0528 0.0127 0.0051 48 FE2 3d0 0.0783 -1.1015 -0.4960 -1.1035 -1.2867 -0.2244 -0.5023 0.8947 0.9655 -0.1522 49 FE2 3d1+ -0.0143 0.0126 0.0180 -0.0416 0.0150 0.0061 -0.0039 -0.0285 -0.0445 0.0292 50 FE2 3d1+ 0.0004 -0.0388 -0.0167 0.0457 -0.0060 0.0063 -0.0015 -0.0322 -0.0430 0.0030 51 FE2 3d1+ 0.3523 0.2776 0.0834 0.1354 0.0471 -0.3169 -0.1754 0.8460 1.1958 0.4557 52 FE2 3d2+ 0.0021 0.0250 0.0106 -0.0091 0.0008 -0.0250 -0.0298 0.0433 0.0787 -0.0244 53 FE2 3d2+ 0.0203 0.0062 -0.0095 0.0315 -0.0123 -0.0286 -0.0337 0.0369 0.0467 0.0331 54 FE2 3d2+ -0.1148 -0.3918 -0.1671 -0.1289 0.0713 0.6977 0.9306 -1.0318 -1.7219 0.4679 55 FE2 4f0 0.0005 0.0005 0.0008 0.0011 -0.0004 -0.0005 0.0007 0.0004 -0.0014 0.0003 56 FE2 4f1+ -0.0001 -0.0001 -0.0011 0.0016 -0.0010 0.0001 0.0001 -0.0003 0.0004 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0011 0.0013 -0.0007 0.0004 -0.0002 -0.0009 -0.0010 -0.0028 58 FE2 4f3+ 0.0001 0.0010 0.0006 0.0020 0.0022 0.0019 -0.0011 0.0000 0.0012 -0.0003 59 H1 1s -0.0078 0.0034 -0.0050 -0.0238 -0.0895 -0.0230 0.0284 0.0311 -0.0067 -0.1537 60 H1 1s 0.0578 0.0249 0.0480 -0.2565 -0.8378 -0.2488 0.4851 0.0974 -0.1563 -2.1284 61 H23 1s 0.0596 -0.0230 0.0353 -0.0399 -0.1155 -0.0795 0.0144 0.0457 -0.0730 0.1676 62 H23 1s 0.4091 -0.0804 0.3723 -0.2714 -1.0001 -1.0889 0.1712 0.2083 -0.4636 2.1820 63 O1 1s 0.0085 0.0040 0.0229 -0.0426 -0.0787 -0.0196 0.0529 0.0007 0.0215 -0.0213 64 O1 1s 0.0113 -0.0938 -0.1608 0.4855 0.4351 0.1938 -0.5670 -0.0967 -0.0416 0.1689 65 O1 2px 0.0493 0.0151 0.0483 -0.0426 -0.0054 -0.0196 -0.0047 0.0101 0.0357 0.2168 66 O1 2px 0.0901 -0.0091 0.0585 -0.1346 0.0670 -0.0567 -0.0077 0.1472 0.1033 0.7086 67 O1 2px -0.2449 -0.3067 -0.4552 0.5077 0.7001 0.5226 -0.8341 0.3261 0.4079 1.6989 68 O1 2pz -0.0589 -0.0012 0.0438 -0.0778 0.0718 -0.0837 -0.0312 0.0167 -0.0355 0.0027 69 O1 2pz -0.1039 0.0163 0.1897 -0.1452 0.1537 -0.1943 -0.0769 0.0570 -0.0969 0.0260 70 O1 2pz 0.9768 0.7895 -2.9850 -0.4164 -0.6605 1.4561 0.6237 -1.0591 -1.5282 0.9141 71 O1 3d0 0.0000 -0.0006 0.0013 -0.0018 0.0085 0.0138 0.0004 -0.0047 -0.0051 0.0065 72 O1 3d1+ 0.0012 0.0065 -0.0139 -0.0046 0.0026 -0.0035 -0.0010 -0.0022 0.0003 -0.0003 73 O1 3d2+ 0.0015 -0.0007 -0.0001 -0.0022 -0.0079 0.0028 -0.0016 0.0039 -0.0059 -0.0159 74 O23 1s 0.0562 0.0051 0.0647 -0.0048 -0.1269 -0.0909 0.0038 -0.0720 -0.0254 0.0326 75 O23 1s -0.2294 0.0504 -0.1589 -0.0968 0.8522 0.9830 -0.0250 0.3403 0.2327 -0.2430 76 O23 2px 0.0611 0.0105 0.0372 -0.0107 0.1149 0.0317 -0.0195 -0.0845 -0.1692 0.0532 77 O23 2px 0.1684 0.0539 0.1694 -0.0756 0.2087 0.1104 0.0287 -0.2527 -0.3787 0.1776 78 O23 2px -1.3469 -0.9873 -0.5840 0.7508 -1.4774 -0.8385 0.2433 -1.0860 -1.2328 1.3680 79 O23 2py -0.0149 0.0203 -0.0245 0.0116 0.0792 -0.0137 -0.0012 0.1341 0.1134 0.2078 80 O23 2py 0.0632 0.1272 0.0996 0.0560 0.1049 -0.0828 -0.0033 0.2259 0.4020 0.6983 81 O23 2py 0.7550 0.5975 0.6604 -0.5750 -1.0221 -1.8353 0.4572 0.0290 0.7833 1.3200 82 O23 2pz 0.0556 0.0012 -0.1144 0.0761 0.0510 -0.0751 0.1338 0.0730 -0.0224 -0.0325 83 O23 2pz 0.1524 0.0851 -0.1401 0.2272 0.0482 -0.1436 0.2940 0.1936 -0.0901 -0.0892 84 O23 2pz -1.6971 -2.3870 -1.2254 -1.8305 -0.0937 1.0703 -1.3931 -0.9012 -1.0542 0.3997 85 O23 3d2- 0.0070 -0.0023 0.0029 -0.0115 -0.0100 0.0035 0.0017 0.0213 0.0039 0.0155 86 O23 3d1- 0.0068 0.0134 0.0072 0.0026 -0.0106 0.0040 -0.0115 0.0037 -0.0015 -0.0024 87 O23 3d0 -0.0003 0.0018 -0.0006 0.0105 0.0129 0.0148 -0.0146 -0.0001 0.0154 -0.0085 88 O23 3d1+ 0.0066 -0.0001 0.0028 0.0080 -0.0064 0.0089 0.0091 0.0002 -0.0066 0.0019 89 O23 3d2+ 0.0006 0.0086 0.0039 -0.0090 0.0101 0.0017 0.0096 0.0045 0.0184 -0.0084 90 N12 1s 0.0005 -0.0117 -0.0526 -0.0229 0.0303 -0.0459 -0.0345 -0.0323 -0.0107 0.0024 91 N12 2px 0.1416 -0.1957 0.1206 0.0450 0.0004 -0.0355 -0.0856 0.0296 0.0034 -0.0433 92 N12 2px 0.5665 -0.8747 0.4740 0.1141 -0.0620 0.0105 -0.3285 0.5145 0.0573 -0.1446 93 N12 2py 0.0995 0.0672 0.0592 -0.0071 -0.0552 0.0892 -0.0104 0.0550 -0.0844 0.0329 94 N12 2py 0.2063 0.0660 0.1310 -0.1710 -0.4122 0.9667 0.1784 0.7891 -0.7550 0.0287 95 N12 2pz -0.1251 0.0516 -0.0018 0.0480 -0.1239 0.0566 0.0101 -0.1422 0.0737 0.0871 96 N12 2pz -0.3472 0.1702 0.1683 0.1053 -0.7604 0.8179 0.1897 -1.2437 1.2679 0.3923 97 N3 1s -0.0036 -0.0197 -0.0265 -0.0074 0.0090 0.0107 0.0573 0.0018 0.0168 0.0025 98 N3 2px 0.1552 -0.0875 -0.0279 -0.0472 0.0674 -0.0594 0.0008 -0.0441 0.0349 -0.0104 99 N3 2px 0.4711 -0.3835 0.0447 -0.2163 0.4288 -0.3193 0.4504 -0.3833 0.6169 -0.1634 100 N3 2pz 0.0741 0.0063 0.0746 -0.0377 -0.0075 0.0133 -0.0497 -0.0848 0.0482 -0.0602 101 N3 2pz 0.2569 0.0337 0.2915 -0.1109 -0.1443 0.0705 -0.6614 -0.6839 0.2851 -0.1380 102 N45 1s 0.0113 0.0037 0.0279 0.0628 -0.0020 -0.0216 0.0369 -0.0129 0.0010 0.0172 103 N45 2px 0.0999 0.0455 -0.1346 0.0270 -0.0437 0.0000 -0.0575 0.0767 0.0814 -0.0470 104 N45 2px 0.4470 0.3824 -0.5955 0.2150 -0.1883 -0.1923 -0.5754 0.9090 0.9994 -0.3744 105 N45 2py 0.0052 -0.0864 -0.0147 -0.1429 0.0203 0.0558 -0.0138 0.0392 -0.0083 0.0220 106 N45 2py -0.1992 -0.3702 -0.0075 -0.9301 0.2807 0.5012 -0.0120 0.1641 -0.6066 0.0203 107 N45 2pz 0.0415 -0.0187 -0.0574 -0.0091 -0.0223 0.0580 -0.0016 0.0151 -0.0456 -0.0425 108 N45 2pz 0.2278 -0.7883 -0.6795 -0.3370 -0.6803 0.3027 -0.0207 0.0677 -0.1375 -0.0902 109 N6 1s -0.0189 0.0362 0.0249 -0.0266 0.0010 -0.0177 -0.0128 -0.0050 0.0027 -0.0165 110 N6 2px 0.0232 0.0698 0.0334 0.0088 0.0138 -0.0124 0.0257 -0.0292 -0.0347 0.0268 111 N6 2px 0.0732 0.5124 0.1669 -0.2792 0.0321 -0.0223 0.1904 -0.4707 -0.2995 0.0069 112 N6 2pz -0.0933 -0.0436 -0.0146 -0.0287 -0.0287 -0.0054 -0.0538 0.0478 0.0198 0.0668 113 N6 2pz -0.3874 -0.1835 -0.1381 -0.6150 -0.3445 -0.1294 -0.4689 0.4333 0.4948 0.1401 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2639 0.2795 0.3017 0.3485 0.3746 0.3815 0.6484 0.7111 0.7846 0.7958 1 FE1 1s -0.0031 0.0020 0.0180 -0.0109 0.0680 0.0713 0.0340 -0.0032 -0.0011 -0.0090 2 FE1 1s -0.0022 -0.0020 0.0388 -0.0190 0.1228 0.1274 0.1007 -0.0079 -0.0085 -0.0088 3 FE1 1s -0.0274 0.0319 0.0516 -0.0514 0.3049 0.3239 -0.0049 -0.0069 0.0273 -0.0765 4 FE1 1s 0.3562 -0.3955 0.1363 0.3222 -1.7365 -2.6726 0.3779 0.0350 -0.9261 -0.0492 5 FE1 1s -1.7881 3.3916 0.6750 1.9090 -8.8771 9.5698 2.1346 -0.2888 4.3485 1.2302 6 FE1 1s -0.0399 0.1921 -0.3250 0.1792 -0.6134 0.5170 -0.0519 -0.0377 0.0451 -0.0383 7 FE1 2px 0.0012 -0.0004 0.0001 -0.0178 -0.0041 0.0026 0.0022 0.0036 -0.0098 0.0105 8 FE1 2px 0.0084 -0.0033 0.0008 -0.1302 -0.0302 0.0191 0.0165 0.0265 -0.0733 0.0789 9 FE1 2px 0.0356 0.0004 0.0025 -0.1412 -0.0304 0.0123 -0.0080 -0.0150 0.0446 -0.0532 10 FE1 2px -1.1288 -0.6503 -0.0982 2.2276 0.5004 -0.1865 0.0726 0.3685 -0.1872 0.2329 11 FE1 2px 0.1511 0.4137 -0.0440 1.0489 0.4223 -0.4245 -0.1160 -0.3251 0.2913 -0.3194 12 FE1 2pz -0.0012 0.0014 -0.0040 0.0023 -0.0167 -0.0034 0.0125 -0.0008 -0.0105 -0.0022 13 FE1 2pz -0.0087 0.0106 -0.0295 0.0165 -0.1223 -0.0247 0.0927 -0.0057 -0.0785 -0.0167 14 FE1 2pz -0.0079 0.0098 -0.0430 0.0270 -0.1489 -0.0863 -0.0667 0.0078 0.0675 0.0589 15 FE1 2pz -0.0006 -0.0586 1.4538 -0.5260 2.7936 1.8930 0.5120 -0.0899 0.3322 -0.2772 16 FE1 2pz 0.2946 -0.7219 0.1879 -0.5299 2.0994 -2.1399 -0.5574 0.1101 -0.7663 -0.2793 17 FE1 3d0 -0.0047 0.0246 -0.0565 0.0243 -0.0763 0.0375 -0.1430 0.0157 0.2157 0.2259 18 FE1 3d0 0.0029 0.0216 -0.0890 0.0038 0.0046 0.0284 0.1973 -0.0207 -0.3046 -0.3319 19 FE1 3d0 0.2866 -0.9488 -0.5337 -0.2648 0.4152 -3.1355 -1.3043 0.2295 -0.8434 0.5077 20 FE1 3d1+ 0.0860 -0.0024 0.0048 0.0103 -0.0041 0.0029 -0.0111 -0.0208 0.0956 -0.1494 21 FE1 3d1+ 0.0871 -0.0225 0.0007 0.0503 0.0185 -0.0090 0.0554 0.0772 -0.3182 0.4117 22 FE1 3d1+ -1.4816 1.2628 -0.0758 -2.3088 -0.1357 -0.2137 -0.1288 -0.4895 0.5268 -0.6051 23 FE1 3d2+ 0.0573 -0.0819 -0.0038 -0.0053 -0.0095 -0.0032 0.0009 0.0511 -0.0192 0.0016 24 FE1 3d2+ 0.0866 -0.1008 0.0047 -0.0060 -0.0252 0.0311 -0.0247 -0.1026 0.1334 -0.0945 25 FE1 3d2+ -1.9366 2.3036 -0.0055 0.6691 0.5473 -0.4007 0.0386 -0.3015 -0.1446 0.0010 26 FE1 4f0 0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0002 -0.0036 0.0005 0.0028 0.0033 27 FE1 4f1+ -0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 0.0009 -0.0021 28 FE1 4f2+ -0.0003 0.0012 0.0001 0.0041 0.0011 -0.0001 0.0003 0.0006 -0.0006 0.0002 29 FE1 4f3+ 0.0009 -0.0008 0.0007 -0.0004 0.0031 0.0015 0.0004 -0.0001 -0.0008 -0.0009 30 FE2 1s 0.0064 0.0014 -0.0932 -0.0008 0.0097 -0.0234 0.0101 0.0016 -0.0027 0.0039 31 FE2 1s 0.0125 0.0054 -0.1971 -0.0037 0.0283 -0.0598 0.0702 0.0035 0.0349 0.0297 32 FE2 1s 0.0260 -0.0066 -0.3212 0.0054 0.0008 -0.0423 -0.1791 0.0067 -0.1905 -0.0755 33 FE2 1s -0.1496 0.2971 2.5123 0.1566 -0.6018 0.8786 1.8576 -0.1719 1.0631 -0.0599 34 FE2 1s 1.5802 -3.3419 -0.5514 -2.0132 8.8034 -9.5576 -2.5531 0.3364 -4.4324 -1.1674 35 FE2 1s 0.0679 -0.1936 0.0850 -0.1805 0.8225 -0.4134 -0.1596 0.0405 -0.0467 0.0195 36 FE2 2px -0.0114 -0.0101 -0.0008 0.0122 0.0028 -0.0002 -0.0001 -0.0186 -0.0026 0.0024 37 FE2 2px -0.0846 -0.0750 -0.0057 0.0910 0.0206 -0.0017 -0.0010 -0.1414 -0.0197 0.0183 38 FE2 2px -0.0498 -0.0313 -0.0020 0.0593 0.0104 -0.0013 0.0021 0.0960 0.0114 -0.0127 39 FE2 2px 0.7544 0.2440 0.0391 -1.8915 -0.4839 0.1907 -0.0614 -0.4343 0.1708 -0.1598 40 FE2 2px 0.8998 0.7249 0.0574 -0.6505 -0.0635 -0.0726 0.0405 0.6348 -0.0784 0.1506 41 FE2 2pz 0.0000 0.0028 -0.0120 0.0027 -0.0092 0.0139 -0.0235 0.0008 -0.0071 0.0009 42 FE2 2pz 0.0002 0.0210 -0.0894 0.0202 -0.0687 0.1038 -0.1777 0.0059 -0.0539 0.0068 43 FE2 2pz 0.0077 0.0088 -0.1403 0.0097 -0.0311 -0.0117 0.0936 -0.0043 0.0002 -0.0246 44 FE2 2pz -0.1173 -0.0998 3.0581 -0.3455 1.5116 0.2814 0.4301 -0.0656 0.1991 -0.2528 45 FE2 2pz 0.3911 -0.8324 -0.0586 -0.5335 2.4749 -2.1892 -0.1449 0.0690 -0.3554 0.0123 46 FE2 3d0 0.0104 -0.0208 0.0755 -0.0191 0.1467 -0.0336 -0.1311 0.0254 0.2755 0.2610 47 FE2 3d0 0.0127 -0.0048 -0.0744 0.0047 -0.0342 0.0521 0.2519 -0.0532 -0.6042 -0.5653 48 FE2 3d0 -0.6066 0.8305 1.8487 0.1371 -1.4166 2.6797 0.4972 -0.0834 2.1086 0.9166 49 FE2 3d1+ 0.0018 -0.0519 0.0041 -0.0146 -0.0234 0.0319 -0.0040 -0.2001 -0.0418 0.1641 50 FE2 3d1+ -0.0265 -0.0245 0.0006 0.0413 -0.0010 0.0131 0.0160 0.6612 0.1357 -0.3863 51 FE2 3d1+ -0.0764 1.6754 -0.0992 -1.7417 0.2294 -0.6772 -0.0905 -1.0688 -0.0587 0.2758 52 FE2 3d2+ -0.0422 -0.0136 -0.0144 -0.0139 0.0370 -0.0607 -0.0118 -0.0474 0.0347 -0.2215 53 FE2 3d2+ -0.0414 0.0090 0.0012 0.0094 -0.0363 0.0575 0.0297 0.2478 -0.0589 0.4644 54 FE2 3d2+ 1.7019 0.0807 0.2497 0.0501 -0.4946 0.6868 0.0258 -0.0870 -0.0633 -0.3400 55 FE2 4f0 0.0004 -0.0001 -0.0003 0.0001 -0.0025 -0.0046 0.0007 -0.0002 -0.0047 -0.0026 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0024 0.0007 -0.0006 0.0000 0.0020 0.0004 -0.0010 57 FE2 4f2+ -0.0025 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 -0.0003 0.0007 58 FE2 4f3+ -0.0002 0.0004 -0.0026 0.0001 -0.0004 0.0006 0.0004 -0.0003 0.0001 0.0000 59 H1 1s 0.0607 0.0184 -0.0412 -0.0152 0.0164 -0.0170 0.0758 0.0761 0.0035 -0.1636 60 H1 1s 0.9458 0.6800 -1.0336 0.0065 0.9146 0.4966 -0.3374 -0.0796 0.0180 0.2827 61 H23 1s -0.0621 -0.0256 -0.0800 -0.0034 -0.0045 0.0541 0.1695 -0.0990 -0.2083 -0.0047 62 H23 1s -0.7875 -0.6493 -2.1889 -0.3579 1.4664 1.4915 -0.6992 0.1484 0.2604 0.0116 63 O1 1s 0.0458 0.0494 0.0068 0.0410 -0.0077 -0.0382 -0.0196 0.0147 0.0129 -0.0010 64 O1 1s -0.5762 -0.8189 0.0939 -0.5000 -0.1536 0.1399 -0.0206 0.1586 0.0518 -0.2069 65 O1 2px -0.0634 -0.0600 0.1491 0.0088 -0.1380 -0.1325 0.0722 0.0518 0.0112 -0.0757 66 O1 2px -0.1702 -0.1164 0.4646 0.1389 -0.4082 -0.3270 0.0042 0.0740 0.1136 0.0049 67 O1 2px -1.4388 -1.8054 1.0086 -0.5295 -1.1664 -0.2300 0.2648 0.0606 0.1151 0.0737 68 O1 2pz 0.0902 0.0188 0.1119 -0.1547 0.0467 0.0595 0.0204 0.0519 -0.0144 0.0390 69 O1 2pz 0.2530 0.0600 0.2559 -0.5095 0.1297 0.0867 0.0550 0.0364 0.0525 -0.0137 70 O1 2pz 2.0567 -1.7100 -0.7569 -0.7393 1.0727 -2.2403 -0.8528 0.5968 -1.7670 -0.2495 71 O1 3d0 -0.0035 0.0081 0.0033 0.0035 0.0037 0.0070 -0.0224 -0.0006 0.0252 0.0400 72 O1 3d1+ 0.0000 0.0027 0.0101 -0.0083 0.0126 0.0043 0.0100 0.0234 -0.0004 0.0052 73 O1 3d2+ -0.0010 -0.0041 0.0027 -0.0070 -0.0071 -0.0062 0.0217 0.0182 -0.0059 -0.0473 74 O23 1s -0.0481 -0.0519 -0.0012 -0.0292 -0.0451 -0.0566 -0.0392 -0.0071 0.0028 0.0253 75 O23 1s 0.5902 0.7986 0.3342 0.4774 0.2062 -0.1141 0.0076 -0.1621 -0.2901 -0.0118 76 O23 2px -0.1192 0.0026 -0.1576 -0.0516 0.1161 0.1665 -0.0596 -0.0828 -0.0854 0.2104 77 O23 2px -0.2532 0.1196 -0.4675 -0.0781 0.3823 0.4047 -0.0198 0.1448 0.1210 -0.3295 78 O23 2px -1.4260 -0.4653 -1.0026 -0.4536 0.3105 1.3867 -0.2112 -0.2629 -0.2981 -0.1646 79 O23 2py 0.0288 -0.0513 -0.2729 -0.0183 0.2362 0.2189 -0.1567 0.1223 0.1361 -0.1456 80 O23 2py 0.0793 -0.1545 -0.8312 0.0175 0.7108 0.6078 -0.0150 -0.0143 -0.1262 -0.0208 81 O23 2py -0.6638 -1.7487 -2.0946 -0.6676 1.2774 1.0596 -0.4654 0.2302 0.0052 -0.1436 82 O23 2pz -0.1002 -0.0478 0.2173 0.1175 0.1835 0.1013 0.0361 -0.0513 0.0341 -0.0331 83 O23 2pz -0.2820 -0.1441 0.4951 0.3800 0.5056 0.1476 0.1064 -0.0361 0.1157 -0.0255 84 O23 2pz -0.5504 -1.0752 -2.0497 -0.3671 4.1201 -6.6296 -1.8749 -0.2814 -3.1547 -0.8501 85 O23 3d2- 0.0086 0.0067 0.0051 0.0124 -0.0055 -0.0140 0.0389 -0.0110 -0.0462 -0.0423 86 O23 3d1- -0.0060 0.0145 -0.0166 -0.0080 -0.0268 -0.0060 -0.0112 0.0377 -0.0217 0.0118 87 O23 3d0 0.0059 -0.0083 0.0029 -0.0034 0.0131 -0.0010 -0.0473 0.0084 0.0558 0.0355 88 O23 3d1+ 0.0104 -0.0108 -0.0075 0.0137 -0.0217 0.0084 -0.0091 -0.0135 0.0025 0.0138 89 O23 3d2+ 0.0146 0.0089 -0.0044 0.0093 0.0150 -0.0081 -0.0259 0.0307 0.0484 -0.0425 90 N12 1s 0.0137 0.0170 -0.0050 0.0494 -0.0022 -0.0192 0.0550 0.0163 -0.0778 0.0524 91 N12 2px 0.0752 -0.0739 -0.0164 0.0496 -0.0152 -0.0890 -0.2207 0.0061 0.1333 -0.0141 92 N12 2px 1.0083 -1.3480 0.1210 -0.1569 0.2388 -0.1145 0.1748 0.2795 -0.5846 0.4379 93 N12 2py -0.0422 0.0552 -0.0294 0.0396 -0.0300 -0.1779 -0.4464 -0.0864 0.4502 -0.2766 94 N12 2py -1.0520 0.4902 0.1790 -0.2440 0.8311 -0.6320 0.1885 0.0776 -0.6972 0.3180 95 N12 2pz 0.0693 0.0098 -0.0263 0.0868 -0.0448 -0.0618 -0.2300 -0.0881 0.2655 -0.2132 96 N12 2pz 0.3359 -0.2955 -0.0467 0.4541 -0.0346 0.8222 0.7995 0.1309 -0.5270 0.2055 97 N3 1s -0.0108 -0.0213 -0.0053 -0.0461 -0.0203 -0.0053 0.0079 -0.0216 0.0398 -0.0521 98 N3 2px -0.0200 0.0382 0.0162 0.0209 0.0163 0.0844 0.1351 -0.0719 0.0851 -0.1692 99 N3 2px -0.6068 0.3340 -0.1501 0.0649 -0.2755 0.2630 0.1171 0.1208 -0.1236 0.3175 100 N3 2pz -0.0555 -0.0008 -0.0364 -0.0789 -0.0092 -0.0964 -0.1073 0.1499 -0.2143 0.2889 101 N3 2pz -0.2278 0.6238 -0.0147 -0.2547 0.0716 0.2980 0.3400 -0.3492 0.3670 -0.6235 102 N45 1s 0.0231 0.0405 0.0242 -0.0265 0.0071 -0.0178 0.0761 -0.0884 0.0444 0.0225 103 N45 2px -0.0256 0.0349 0.0825 -0.0418 -0.0664 0.1204 -0.3106 0.0126 -0.1665 -0.0118 104 N45 2px -0.7412 0.1319 -0.2351 -0.2101 -0.2621 0.0766 0.3727 -0.7271 0.4750 0.3506 105 N45 2py 0.0272 0.0453 0.1601 0.0306 -0.1195 0.2500 -0.5284 0.4874 -0.2560 -0.1653 106 N45 2py 0.3975 -0.1868 -0.1328 0.2702 -0.9829 1.0093 0.7070 -0.5390 0.8795 0.2751 107 N45 2pz -0.0176 -0.0781 -0.1015 0.0001 -0.0043 -0.0372 0.2887 -0.3155 0.2286 0.0896 108 N45 2pz 0.0398 0.0098 0.5693 0.3341 -0.5309 0.8644 -0.6518 0.6707 -0.0820 -0.0116 109 N6 1s -0.0271 -0.0368 0.0103 0.0245 -0.0003 0.0037 0.0424 0.0831 0.0354 0.0011 110 N6 2px 0.0501 0.0088 -0.0830 -0.0249 0.0273 -0.0863 0.3355 0.4048 0.2340 0.0057 111 N6 2px 0.1981 -0.5325 0.1395 -0.0615 0.3025 -0.2335 -0.4357 -0.7493 -0.5525 -0.2107 112 N6 2pz 0.0115 0.0862 -0.0462 -0.0272 0.0100 -0.0372 0.1547 0.2975 0.1175 0.0595 113 N6 2pz -0.3229 0.3267 0.2284 -0.3266 -0.1587 0.1771 -0.3908 -0.6648 -0.0890 0.0633 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8319 0.8888 0.9933 1.0829 1.1541 1.1791 1.2088 1.2133 1.2474 1.2696 1 FE1 1s 0.0031 0.0014 -0.0018 -0.0019 0.0150 -0.0042 -0.0046 -0.0396 -0.0001 -0.0173 2 FE1 1s -0.0478 -0.0339 -0.0108 -0.0061 0.0395 -0.0078 -0.0090 -0.0977 -0.0031 -0.0400 3 FE1 1s 0.2544 0.1718 0.0235 0.0021 0.0378 -0.0176 -0.0229 -0.1050 0.0114 -0.0597 4 FE1 1s -1.3156 -1.2094 -0.1370 0.0124 -0.9439 -0.0515 0.1931 0.9552 0.0360 0.2041 5 FE1 1s 2.6395 3.9155 0.3894 0.0032 -1.5023 -0.1537 -0.1583 1.7567 0.2515 1.2732 6 FE1 1s -0.1016 -0.0699 0.0067 -0.0085 0.1443 -0.1376 0.0033 -0.1781 -0.0242 0.1011 7 FE1 2px -0.0045 0.0127 0.0006 0.0028 0.0010 -0.0005 0.0054 -0.0012 0.0001 0.0047 8 FE1 2px -0.0335 0.0952 0.0046 0.0209 0.0078 -0.0038 0.0409 -0.0095 0.0008 0.0358 9 FE1 2px 0.0056 -0.0465 -0.0002 -0.0091 0.0001 -0.0114 -0.0248 0.0103 0.0077 -0.0299 10 FE1 2px 0.1422 -0.1023 -0.2132 0.1210 -0.1128 0.3461 -0.1947 -0.1283 0.0708 -0.0485 11 FE1 2px 0.1728 -0.4432 0.1365 0.0353 0.0573 -0.2404 0.2190 0.1418 -0.2149 0.0913 12 FE1 2pz -0.0149 -0.0127 -0.0020 -0.0002 -0.0004 0.0040 0.0014 0.0035 -0.0025 0.0016 13 FE1 2pz -0.1113 -0.0954 -0.0152 -0.0018 -0.0029 0.0307 0.0108 0.0263 -0.0191 0.0119 14 FE1 2pz -0.0147 0.0196 0.0054 0.0020 -0.0142 -0.0071 0.0017 0.0491 0.0112 0.0240 15 FE1 2pz 0.8735 0.5922 0.0745 -0.0250 0.7622 -0.1801 -0.1790 -1.3763 0.0135 -0.5378 16 FE1 2pz 0.2346 -0.1477 -0.0259 0.0192 0.1417 0.2129 -0.0321 -0.2284 -0.0940 -0.2319 17 FE1 3d0 -0.2224 -0.0490 -0.0041 -0.0064 0.0243 -0.0786 -0.0418 -0.3543 -0.0070 -0.1321 18 FE1 3d0 0.3527 0.0891 0.0081 0.0159 -0.1558 0.1599 0.1020 0.8675 0.0196 0.3305 19 FE1 3d0 -1.5121 -1.1160 -0.1531 0.0080 0.3458 0.3897 -0.0151 -0.4371 -0.2444 -0.2354 20 FE1 3d1+ -0.0353 0.0166 -0.3011 -0.1033 -0.0913 0.2651 -0.0531 -0.0594 -0.1427 0.0015 21 FE1 3d1+ 0.0238 0.0829 0.6195 0.1831 0.2112 -0.6061 0.0806 0.1361 0.3332 -0.0513 22 FE1 3d1+ 0.0127 -0.4642 -0.7595 -0.3433 0.0403 -0.0696 0.2777 0.0721 0.0739 -0.3400 23 FE1 3d2+ -0.0402 0.1061 -0.3981 -0.2477 0.0871 -0.2296 0.0434 0.0645 0.1403 -0.0940 24 FE1 3d2+ 0.1117 -0.2864 0.8334 0.5601 -0.1975 0.5150 -0.0778 -0.1382 -0.3531 0.2794 25 FE1 3d2+ -0.2245 0.2075 -1.1258 -0.7260 0.1232 -0.2543 0.1488 0.0636 0.4926 -0.7354 26 FE1 4f0 -0.0036 -0.0019 -0.0003 0.0001 -0.0025 0.0009 0.0010 0.0064 -0.0001 0.0021 27 FE1 4f1+ -0.0009 0.0007 -0.0010 0.0014 0.0005 -0.0014 0.0003 0.0001 0.0000 -0.0005 28 FE1 4f2+ -0.0005 0.0014 -0.0019 0.0007 -0.0009 0.0028 0.0014 -0.0011 -0.0019 0.0015 29 FE1 4f3+ 0.0005 -0.0002 0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0004 -0.0022 30 FE2 1s -0.0151 -0.0159 -0.0032 0.0007 -0.0076 0.0130 0.0085 0.0545 -0.0004 0.0174 31 FE2 1s -0.0342 -0.0304 -0.0081 0.0020 -0.0208 0.0383 0.0245 0.1619 0.0048 0.0403 32 FE2 1s -0.0598 -0.0865 -0.0081 0.0006 -0.0067 0.0152 0.0098 0.0420 -0.0301 0.0694 33 FE2 1s 1.0385 0.8715 0.1236 -0.0117 -0.5667 -0.6143 -0.1068 -0.6465 0.2641 -0.4387 34 FE2 1s -2.5430 -3.7325 -0.4027 0.0016 1.0553 0.0483 0.1092 -2.0375 -0.3901 -1.1836 35 FE2 1s 0.1048 0.0435 -0.0009 0.0077 0.0731 0.1929 0.0053 0.2427 0.0639 -0.1359 36 FE2 2px -0.0024 0.0067 -0.0066 0.0042 -0.0004 0.0021 0.0066 -0.0007 -0.0040 0.0052 37 FE2 2px -0.0182 0.0512 -0.0503 0.0326 -0.0032 0.0164 0.0513 -0.0053 -0.0305 0.0406 38 FE2 2px 0.0142 -0.0389 0.0292 -0.0503 -0.0001 -0.0057 -0.0438 0.0002 0.0334 -0.0291 39 FE2 2px -0.0853 0.0489 0.0818 0.4599 -0.0296 0.1027 -0.0622 -0.0515 0.1561 -0.0508 40 FE2 2px 0.1713 -0.1946 0.1971 -0.2763 0.0250 -0.1222 -0.1809 0.1223 -0.4752 -0.0453 41 FE2 2pz -0.0092 -0.0054 -0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz -0.0701 -0.0414 -0.0037 0.0003 -0.0243 -0.0010 0.0010 0.0136 0.0021 -0.0002 43 FE2 2pz 0.0454 0.0158 0.0014 0.0010 -0.0067 0.0143 0.0107 0.0704 -0.0063 0.0421 44 FE2 2pz 0.6593 0.4075 0.0521 -0.0181 0.0712 -0.5230 -0.1750 -1.4680 0.1007 -0.6893 45 FE2 2pz -0.3698 -0.5559 -0.0542 0.0013 0.2296 0.1513 0.0331 -0.0232 0.1483 -0.5278 46 FE2 3d0 -0.1695 -0.0297 -0.0088 0.0034 -0.1517 0.0186 0.0286 0.2121 -0.0087 0.1002 47 FE2 3d0 0.3793 0.0432 0.0164 -0.0112 0.3568 -0.0954 -0.0827 -0.6693 0.0217 -0.3130 48 FE2 3d0 0.6649 1.3126 0.1346 -0.0076 -0.1416 -0.1456 -0.1033 -0.1070 -0.0766 0.5022 49 FE2 3d1+ 0.1575 -0.1706 0.0923 -0.3935 -0.0423 0.1063 -0.0066 -0.0404 0.0608 -0.0525 50 FE2 3d1+ -0.3247 0.3481 -0.1843 0.9540 0.0955 -0.2492 -0.0018 0.1093 -0.1877 0.1393 51 FE2 3d1+ 0.3768 -0.6678 -0.2464 -0.3085 -0.0142 0.0815 0.5812 -0.0787 0.2939 -0.3787 52 FE2 3d2+ -0.2664 0.2597 0.2361 -0.2223 -0.0097 0.0187 -0.0925 -0.0072 0.0360 -0.0006 53 FE2 3d2+ 0.6386 -0.6738 -0.5446 0.5325 0.0283 -0.0535 0.2329 0.0285 -0.1372 0.0032 54 FE2 3d2+ -0.8446 1.3483 0.4864 -0.1441 -0.0274 0.0291 -0.8578 0.0034 -0.0479 0.0875 55 FE2 4f0 0.0001 -0.0016 -0.0004 0.0006 -0.0023 0.0016 0.0016 0.0083 0.0000 0.0032 56 FE2 4f1+ 0.0001 -0.0008 -0.0015 -0.0036 -0.0006 0.0014 0.0008 -0.0005 -0.0021 -0.0026 57 FE2 4f2+ 0.0008 -0.0017 0.0015 -0.0028 0.0005 -0.0019 -0.0030 0.0009 -0.0002 -0.0011 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0008 0.0009 0.0043 0.0006 0.0017 59 H1 1s 0.0333 -0.1320 -0.1015 0.2267 -0.7895 0.1570 -0.3254 -0.2740 0.6360 -0.3692 60 H1 1s 0.1026 -0.0509 0.3901 -0.6570 1.5124 -0.5401 0.6906 0.5782 -1.3450 0.8285 61 H23 1s 0.0234 0.1177 0.0721 -0.2169 -1.1701 -0.9169 0.3415 0.1216 -0.5386 0.2085 62 H23 1s -0.1521 0.1377 -0.3531 0.6404 2.0376 2.0246 -0.7310 -0.4461 1.0059 -0.4018 63 O1 1s -0.0028 -0.0147 -0.0388 0.1212 -0.0252 0.0659 -0.0171 -0.0324 0.0116 -0.0117 64 O1 1s 0.1275 -0.0968 0.0035 0.0424 -0.2053 -0.0118 -0.0591 -0.0914 0.2446 -0.0428 65 O1 2px -0.0235 0.0029 -0.0652 0.0352 0.2451 0.0075 0.0362 0.0984 -0.2671 0.0853 66 O1 2px -0.0448 -0.0250 -0.1045 0.3321 -0.2614 0.2085 -0.0124 -0.1309 0.0919 -0.0064 67 O1 2px -0.1165 0.0708 -0.2979 0.6876 -0.9204 0.5555 -0.4020 -0.5105 0.9135 -0.4064 68 O1 2pz 0.0086 0.0026 -0.1013 0.0823 0.0062 -0.0619 0.0705 0.1198 0.0291 0.1570 69 O1 2pz 0.1238 0.1429 0.0116 0.1626 0.1374 -0.2217 -0.0413 -0.1687 0.0304 -0.3488 70 O1 2pz -1.4902 -0.8797 0.4758 0.1470 0.2513 0.2456 -0.3276 -0.5185 -0.2212 0.3522 71 O1 3d0 0.0012 -0.0167 0.0217 0.0154 0.0420 -0.0146 0.0214 0.0058 -0.0676 0.0368 72 O1 3d1+ 0.0164 0.0184 -0.0192 0.0514 0.0312 -0.0691 0.0136 -0.0157 0.0242 -0.0212 73 O1 3d2+ 0.0103 -0.0169 -0.0274 0.0477 -0.1102 0.0294 -0.0566 -0.0334 0.0784 -0.0504 74 O23 1s -0.0164 -0.0007 0.0396 -0.1195 0.0198 -0.0874 0.0159 0.0222 0.0035 -0.0167 75 O23 1s 0.1605 0.2106 0.0042 -0.0351 -0.3600 -0.2155 0.0514 -0.0162 -0.2464 0.0061 76 O23 2px 0.0804 -0.0213 0.1292 0.1113 -0.1861 -0.2014 -0.0367 0.0216 -0.0075 -0.0358 77 O23 2px -0.0023 -0.0142 -0.1826 0.0131 0.1148 0.2529 -0.0111 -0.0309 -0.1250 0.1023 78 O23 2px -0.6960 1.3592 -0.6947 0.0724 0.5191 0.8427 -0.5041 -0.2947 0.9555 -0.6773 79 O23 2py -0.0826 0.0642 -0.1533 -0.0190 -0.3564 -0.2259 0.0479 -0.0066 -0.2084 -0.0113 80 O23 2py 0.1845 0.0270 -0.0106 0.3717 0.1958 0.4264 0.0140 -0.0734 0.0125 0.1233 81 O23 2py 0.5181 -0.7196 0.0797 0.7385 0.9724 1.0360 -0.1629 -0.1459 0.4579 0.0107 82 O23 2pz -0.0327 -0.0115 0.0939 -0.0837 -0.0810 0.1112 -0.0358 0.2055 -0.0782 0.1562 83 O23 2pz 0.3189 0.2098 0.0326 -0.1596 0.0639 0.1482 -0.0744 -0.5689 0.0924 -0.3423 84 O23 2pz -2.3173 -3.7614 -0.9699 -0.1526 0.7596 -0.1237 0.6051 -0.7168 -0.2780 -0.8978 85 O23 3d2- -0.0012 0.0399 -0.0160 -0.0480 -0.1364 -0.1169 0.0466 0.0259 -0.0655 0.0269 86 O23 3d1- -0.0420 0.0046 0.0189 0.0628 0.0010 -0.0328 0.0172 0.0693 0.0111 0.0333 87 O23 3d0 -0.0468 0.0164 -0.0196 -0.0160 0.0612 0.0471 -0.0284 -0.0430 0.0565 -0.0366 88 O23 3d1+ 0.0097 -0.0299 -0.0811 -0.0048 0.0021 -0.0239 0.0186 0.0456 0.0124 0.0082 89 O23 3d2+ -0.0560 0.0352 -0.0762 0.0088 0.0815 0.0603 -0.0421 -0.0056 0.0205 -0.0210 90 N12 1s -0.0835 -0.0128 -0.0107 -0.0044 0.0001 0.0125 -0.0016 0.0007 0.0036 -0.0052 91 N12 2px 0.2801 0.1266 0.1659 0.0963 0.0911 -0.2621 -0.2487 0.0105 0.1225 -0.1704 92 N12 2px -0.4460 -0.1354 0.2058 0.1220 0.1212 0.0993 0.1103 -0.1393 -0.1790 0.2048 93 N12 2py 0.5246 0.1246 -0.0591 -0.0813 0.0346 -0.1000 0.2254 -0.1846 -0.0932 0.1543 94 N12 2py -0.8246 -0.4211 -0.4009 -0.1766 0.2605 0.0616 -0.0950 -0.1544 0.2575 -0.4694 95 N12 2pz 0.3058 0.0598 0.1117 0.0329 -0.0905 -0.0659 -0.0541 0.3066 0.1153 -0.0398 96 N12 2pz -0.5025 -0.1010 0.0354 0.0175 -0.0275 -0.1047 -0.0124 -0.1340 0.0544 0.1252 97 N3 1s -0.0205 -0.0739 0.0029 0.0035 0.0072 -0.0181 0.0084 0.0109 -0.0001 0.0054 98 N3 2px -0.1104 -0.2794 -0.0898 -0.0297 -0.1095 0.2103 0.0839 0.0408 -0.2539 0.1699 99 N3 2px 0.2425 0.4554 -0.0976 -0.0852 -0.0174 -0.2786 -0.0156 0.1414 0.3745 -0.1729 100 N3 2pz 0.1662 0.4493 -0.0675 -0.0027 -0.1802 0.3866 -0.0413 -0.0870 -0.2119 0.0848 101 N3 2pz -0.2257 -0.8076 -0.0851 -0.0565 0.1182 -0.4445 0.1818 0.1704 0.1397 -0.0704 102 N45 1s 0.0111 0.0527 -0.0103 0.0172 0.0020 0.0013 0.0024 -0.0061 0.0185 -0.0048 103 N45 2px -0.0091 -0.1734 -0.0008 -0.0561 0.0222 -0.0962 -0.7479 0.4164 -0.6072 -0.6486 104 N45 2px 0.3125 0.0589 -0.0690 -0.0450 -0.0331 0.1456 0.8632 -0.2125 0.6590 0.6609 105 N45 2py -0.1176 -0.1702 0.2009 -0.2217 -0.0708 0.2795 0.6783 0.2039 0.2829 -0.2437 106 N45 2py 0.0030 0.9973 0.1204 0.1165 -0.0076 -0.0448 -0.7539 0.0611 -0.1065 0.4064 107 N45 2pz 0.0069 0.2537 -0.0230 0.2217 0.0064 0.2624 0.4130 0.5389 0.1006 -0.7699 108 N45 2pz -0.1358 -0.0564 0.0820 -0.0899 0.0566 -0.2686 -0.4319 -0.5141 -0.3762 0.9707 109 N6 1s 0.0258 -0.0090 0.0148 -0.0174 0.0010 -0.0023 -0.0079 0.0031 -0.0101 -0.0055 110 N6 2px 0.1300 -0.0212 0.2016 -0.2238 -0.0127 -0.0146 0.1720 -0.1721 -0.2662 -0.2808 111 N6 2px -0.3630 0.0129 -0.0301 0.0806 -0.0095 0.0625 -0.1695 -0.0800 0.3520 0.1947 112 N6 2pz 0.1016 -0.0513 0.0370 -0.2237 0.0195 0.0655 -0.3835 0.2792 0.3043 0.2753 113 N6 2pz -0.1071 -0.0143 -0.0968 0.0878 0.0031 -0.0187 0.3918 -0.3278 -0.1405 -0.1862 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2766 1.2994 1.3204 1.3274 1.3873 1.4156 1.4435 1.4612 1.6371 2.1194 1 FE1 1s -0.0352 0.0037 0.0012 -0.0032 -0.0070 0.0001 -0.0050 -0.0010 0.0231 0.0341 2 FE1 1s -0.0895 0.0056 -0.0072 0.0126 -0.0257 -0.0030 -0.0423 -0.0054 0.0134 0.1428 3 FE1 1s -0.0844 0.0268 0.0512 -0.1068 0.0204 0.0176 0.1481 0.0120 0.3005 -0.1512 4 FE1 1s 0.2177 -0.1235 -0.2973 0.5916 -0.0330 -0.0565 -0.7784 -0.0587 -1.9776 0.5617 5 FE1 1s 2.4804 -0.3370 0.0347 0.2389 0.5822 0.1842 4.5966 0.4957 0.7789 3.8149 6 FE1 1s 0.2486 -0.0516 -0.1309 0.2352 0.0631 0.0035 0.1752 0.0152 0.1185 0.4047 7 FE1 2px 0.0003 0.0002 -0.0081 -0.0022 0.0099 0.0372 -0.0039 -0.0082 0.0001 0.0005 8 FE1 2px 0.0020 0.0018 -0.0622 -0.0171 0.0756 0.2862 -0.0301 -0.0622 0.0011 0.0043 9 FE1 2px -0.0011 -0.0223 0.0777 0.0194 -0.0520 -0.2480 0.0292 0.0091 -0.0010 -0.0052 10 FE1 2px 0.0955 0.1436 -0.3855 -0.0722 0.0043 0.6762 -0.1553 1.0750 0.0144 0.0088 11 FE1 2px -0.1573 0.4113 0.2011 0.0769 -0.2375 0.1011 -0.0042 -0.2116 -0.0171 -0.0055 12 FE1 2pz -0.0009 0.0002 0.0016 -0.0032 -0.0041 0.0016 0.0151 0.0004 0.0182 0.0113 13 FE1 2pz -0.0073 0.0015 0.0122 -0.0244 -0.0314 0.0124 0.1167 0.0029 0.1415 0.0895 14 FE1 2pz 0.0633 -0.0106 -0.0190 0.0398 0.0297 -0.0091 -0.0661 0.0006 -0.2083 -0.0741 15 FE1 2pz -0.8745 0.1597 0.1547 -0.3761 -0.0117 0.0515 0.3270 0.0131 1.2715 -0.9313 16 FE1 2pz -0.4995 0.1459 0.3254 -0.6192 -0.1728 -0.0377 -0.8742 -0.0835 -0.2507 -1.2119 17 FE1 3d0 -0.2462 0.0390 0.0395 -0.0823 -0.0336 -0.0135 -0.2096 -0.0195 0.0860 -0.0342 18 FE1 3d0 0.6113 -0.0995 -0.0927 0.2000 0.0789 0.0337 0.5455 0.0509 -0.1764 0.1910 19 FE1 3d0 -0.6407 0.1847 0.4019 -0.7656 -0.2793 -0.0111 -0.8392 -0.0958 -1.1700 0.0912 20 FE1 3d1+ 0.0136 0.2156 -0.1591 -0.0184 0.2459 0.0236 -0.0211 -0.0369 0.0040 -0.0002 21 FE1 3d1+ -0.0139 -0.5454 0.4873 0.1073 -0.5154 -0.4002 0.0935 0.0033 -0.0078 0.0003 22 FE1 3d1+ 0.2491 0.6396 0.1746 -0.0927 0.3613 -0.0829 -0.0239 -0.6972 -0.0105 -0.0130 23 FE1 3d2+ 0.0667 -0.0491 0.0084 -0.0652 -0.1530 -0.0034 0.0105 -0.0413 -0.0037 -0.0003 24 FE1 3d2+ -0.1875 0.1657 -0.0571 0.1371 0.3353 0.2476 -0.0559 0.1759 0.0081 0.0007 25 FE1 3d2+ 0.5483 0.6076 0.4460 0.0932 -0.1590 -0.2755 -0.0228 0.3712 0.0000 -0.0031 26 FE1 4f0 0.0037 -0.0001 -0.0003 0.0001 0.0002 0.0014 0.0130 0.0007 0.0083 0.0088 27 FE1 4f1+ -0.0004 0.0002 0.0038 0.0030 -0.0038 -0.0118 0.0011 0.0051 0.0001 -0.0002 28 FE1 4f2+ -0.0008 0.0000 0.0030 0.0023 0.0031 0.0127 -0.0021 0.0072 0.0003 0.0001 29 FE1 4f3+ -0.0038 0.0000 -0.0001 -0.0008 0.0011 0.0010 0.0089 0.0006 0.0068 0.0045 30 FE2 1s 0.0311 -0.0064 -0.0086 0.0168 -0.0028 -0.0011 -0.0098 -0.0021 0.0358 0.1792 31 FE2 1s 0.0741 -0.0178 -0.0280 0.0528 -0.0040 -0.0005 -0.0090 -0.0045 0.0791 0.7077 32 FE2 1s 0.1120 -0.0119 0.0046 0.0011 -0.0254 -0.0155 -0.1185 -0.0117 0.1846 -0.5625 33 FE2 1s -0.6563 0.0403 -0.1646 0.2598 0.2800 0.0729 0.7232 0.0964 -1.2562 0.0691 34 FE2 1s -2.3138 0.3891 0.2039 -0.6617 -0.6575 -0.1883 -4.5418 -0.4977 -0.6094 -4.3669 35 FE2 1s -0.2930 0.0411 0.0740 -0.1407 -0.0410 -0.0035 -0.1955 -0.0163 0.0420 -0.2979 36 FE2 2px -0.0031 -0.0043 -0.0076 -0.0043 0.0076 0.0440 -0.0045 -0.0116 0.0006 -0.0015 37 FE2 2px -0.0238 -0.0334 -0.0592 -0.0334 0.0597 0.3441 -0.0348 -0.0913 0.0044 -0.0120 38 FE2 2px 0.0192 0.0442 0.0712 0.0435 -0.0579 -0.3319 0.0301 0.1508 -0.0039 0.0148 39 FE2 2px 0.1033 -0.1698 -0.1340 -0.1137 0.0911 0.2591 0.0632 -1.2786 -0.0137 -0.0108 40 FE2 2px -0.1247 -0.0803 0.0791 0.0829 0.1496 0.1746 -0.0393 0.0889 0.0072 -0.0095 41 FE2 2pz -0.0001 0.0001 0.0004 -0.0008 0.0020 0.0020 0.0217 0.0021 -0.0246 -0.1256 42 FE2 2pz -0.0009 0.0008 0.0028 -0.0065 0.0156 0.0157 0.1702 0.0161 -0.1940 -1.0103 43 FE2 2pz 0.0725 -0.0116 -0.0106 0.0246 -0.0159 -0.0149 -0.1458 -0.0151 0.2834 1.2783 44 FE2 2pz -1.0702 0.1628 0.0472 -0.1965 0.1288 0.0567 0.2623 0.0342 -0.9490 -1.6718 45 FE2 2pz -1.0183 0.1030 -0.0290 -0.0237 -0.0887 -0.0241 -0.9392 -0.0948 -0.0403 -1.1158 46 FE2 3d0 0.1773 -0.0228 -0.0098 0.0262 0.0100 0.0109 0.1650 0.0124 0.0588 0.0202 47 FE2 3d0 -0.5533 0.0754 0.0350 -0.0907 -0.0284 -0.0279 -0.4810 -0.0371 -0.1255 -0.1011 48 FE2 3d0 1.0546 -0.1029 0.0653 -0.0239 0.1236 -0.0171 0.8439 0.0980 -0.7437 -0.0726 49 FE2 3d1+ 0.0493 0.0242 0.0534 0.0360 0.0114 -0.0421 0.0032 0.0211 -0.0001 0.0003 50 FE2 3d1+ -0.1291 -0.1241 -0.2206 -0.1454 0.0082 0.3380 -0.0156 -0.2864 -0.0002 -0.0012 51 FE2 3d1+ 0.2547 0.3103 -0.0198 -0.1751 0.1761 -0.1338 -0.0190 -0.7023 -0.0211 -0.0205 52 FE2 3d2+ 0.0195 -0.0319 -0.0390 -0.0058 -0.0592 -0.0090 0.0088 0.0453 -0.0004 0.0025 53 FE2 3d2+ -0.0667 0.0610 0.0776 -0.0126 0.2081 0.1724 -0.0385 -0.2733 -0.0011 -0.0088 54 FE2 3d2+ -0.0274 -0.5711 0.3026 0.3681 -0.3637 -0.3947 0.1871 -0.0936 0.0182 0.0189 55 FE2 4f0 0.0057 -0.0005 -0.0001 0.0004 0.0016 0.0014 0.0165 0.0013 -0.0099 0.0007 56 FE2 4f1+ 0.0007 0.0025 0.0037 0.0026 0.0011 -0.0141 0.0008 0.0052 0.0000 -0.0002 57 FE2 4f2+ 0.0009 0.0018 -0.0049 -0.0025 -0.0039 -0.0098 0.0001 0.0160 0.0001 0.0006 58 FE2 4f3+ 0.0023 -0.0005 -0.0011 0.0025 -0.0010 -0.0013 -0.0110 -0.0008 0.0079 0.0092 59 H1 1s 0.2246 -0.2276 0.0758 0.0895 -0.1895 -0.2238 0.0269 0.0867 0.2962 -0.0370 60 H1 1s -0.5379 0.5023 0.3304 -0.1948 0.2847 -0.7063 0.0478 0.0645 1.0425 -0.1362 61 H23 1s -0.4860 0.2479 -0.1299 -0.0132 0.2183 0.2331 -0.0795 -0.0979 0.5901 -0.0769 62 H23 1s 1.1791 -0.4954 0.0110 -0.4074 -0.5936 0.6868 0.0770 -0.0965 2.0805 -0.2490 63 O1 1s 0.0010 0.0068 -0.1232 -0.0352 0.0502 0.0571 -0.0469 0.0025 -0.2894 0.2552 64 O1 1s 0.0577 -0.1389 -0.0009 -0.0762 -0.0372 0.1798 -0.0667 -0.0371 -0.1988 0.4646 65 O1 2px -0.0482 0.1764 0.1195 0.0231 0.0581 -0.7103 0.0734 0.1513 0.5305 -0.0686 66 O1 2px -0.0094 -0.0810 -0.5213 -0.0852 0.1789 1.5209 -0.1757 -0.3459 -1.6302 0.1104 67 O1 2px 0.4624 -0.3690 -0.2736 -0.0558 -0.0958 0.1271 0.0029 0.0336 -0.7829 0.0601 68 O1 2pz 0.1572 0.0874 -0.0809 0.1124 -0.2044 0.1248 -0.5866 0.7331 0.0052 -0.0540 69 O1 2pz -0.3813 -0.3143 0.2488 -0.2870 0.2047 -0.2408 1.0232 -1.4480 -0.0069 0.0387 70 O1 2pz -0.6472 -0.0686 -0.1864 0.2560 -0.4669 0.0719 -1.4593 0.3282 -0.1857 -0.5096 71 O1 3d0 -0.0360 0.0288 0.0113 -0.0062 0.0353 0.0509 -0.0226 -0.0179 -0.0080 0.2336 72 O1 3d1+ -0.0268 -0.0316 0.0244 -0.0174 -0.0298 -0.0157 0.0563 -0.1166 0.0020 0.1331 73 O1 3d2+ 0.0334 -0.0162 0.0220 0.0217 -0.0107 -0.0712 0.0088 0.0194 0.0576 0.1082 74 O23 1s -0.0392 -0.0053 0.1051 0.0766 -0.0148 -0.0608 -0.0578 -0.0036 -0.5711 0.5027 75 O23 1s -0.1117 0.1622 0.0430 0.0108 0.0613 -0.1821 -0.0931 0.0270 -0.3787 0.9124 76 O23 2px -0.0535 0.0899 -0.9730 -0.4589 -0.0931 -0.6398 0.0294 0.0650 -0.5320 0.0678 77 O23 2px 0.0306 0.0001 1.4210 0.6285 0.2320 1.0751 -0.0659 -0.1272 1.6379 -0.1093 78 O23 2px 0.8014 -0.3749 -0.4053 -0.0567 -0.5662 -0.7696 0.1920 0.2404 0.7953 -0.0258 79 O23 2py -0.1994 0.1505 0.6116 0.4566 0.2369 -0.4536 -0.0046 0.1561 -0.9021 0.1178 80 O23 2py 0.2066 -0.0680 -1.2150 -0.8647 -0.1997 1.1439 -0.0546 -0.3842 2.8005 -0.1920 81 O23 2py 0.2164 -0.2352 -0.0817 -0.0530 0.0975 0.5855 -0.0520 -0.1211 1.3582 -0.0899 82 O23 2pz 0.3367 -0.2011 -0.0401 0.2129 0.0506 -0.3089 -0.9683 -0.8567 -0.0015 -0.1101 83 O23 2pz -0.7628 0.5564 0.0377 -0.4124 0.0496 0.5579 1.6289 1.6680 0.0212 0.0919 84 O23 2pz -0.6069 0.2344 0.0311 -0.1805 -0.1837 -0.2911 -3.0733 -0.8307 -0.4123 -1.0549 85 O23 3d2- -0.0520 0.0312 -0.0833 -0.0408 0.0131 0.0642 -0.0110 -0.0301 0.0955 0.1813 86 O23 3d1- 0.0419 -0.0505 0.0205 0.0145 -0.0402 -0.0296 -0.0605 -0.1291 -0.0136 -0.2280 87 O23 3d0 0.0327 -0.0237 0.0040 -0.0217 -0.0422 -0.0544 -0.0187 0.0143 -0.0180 0.4689 88 O23 3d1+ 0.0324 -0.0071 0.0006 -0.0059 -0.0398 -0.0146 -0.0358 -0.0313 -0.0078 -0.1198 89 O23 3d2+ 0.0347 0.0176 -0.0850 -0.0478 -0.0037 -0.0359 0.0021 -0.0093 -0.0561 -0.1137 90 N12 1s 0.0077 -0.0119 0.0012 0.0190 0.0119 -0.0102 0.0032 0.0090 -0.0124 0.0003 91 N12 2px 0.1914 0.9611 -0.1099 0.4498 -0.4615 0.1140 0.0654 -0.2620 0.0632 -0.0068 92 N12 2px -0.4157 -1.1322 -0.0003 -0.4838 0.4344 -0.2087 -0.1171 0.0505 -0.1984 -0.0431 93 N12 2py -0.1761 -0.6586 -0.3020 0.3689 -0.0925 -0.0449 0.0501 0.0732 0.1233 -0.0104 94 N12 2py 0.0798 0.6286 0.4877 -0.3149 -0.0176 -0.0028 -0.2188 0.1562 -0.3615 -0.0808 95 N12 2pz 0.0473 0.1447 0.5110 -0.9927 0.0790 0.0087 -0.2220 0.0247 -0.0340 -0.0102 96 N12 2pz 0.1346 -0.4051 -0.7595 1.2404 -0.1239 -0.0355 0.0454 0.1674 0.2945 -0.0747 97 N3 1s -0.0021 0.0086 -0.0137 0.0008 -0.0017 0.0115 0.0005 -0.0078 -0.0053 0.0000 98 N3 2px -0.1873 -0.0157 0.0765 -0.1110 -0.7226 0.0213 0.0704 -0.1004 -0.1017 0.0088 99 N3 2px 0.3527 -0.1581 0.0687 0.1396 0.5191 -0.1216 0.0423 0.2165 0.2306 0.0435 100 N3 2pz -0.0836 0.0008 0.0988 -0.0608 -0.2344 -0.0340 -0.0148 -0.0250 -0.0087 -0.0020 101 N3 2pz 0.1502 0.1573 -0.1282 0.3149 0.3415 0.0216 -0.0684 -0.1852 0.1384 -0.0474 102 N45 1s -0.0102 0.0009 0.0099 0.0077 -0.0016 -0.0126 0.0051 -0.0012 -0.0101 0.0034 103 N45 2px -0.0375 -0.3044 -0.0487 0.0671 -0.0428 0.1347 -0.0343 0.1100 0.0613 0.0661 104 N45 2px 0.2290 0.5200 -0.0807 -0.1372 0.1175 -0.1510 0.0895 0.0790 -0.1477 0.1125 105 N45 2py -0.1920 0.1617 -0.1011 0.0221 0.0082 -0.0194 -0.0363 -0.0347 0.0971 0.1144 106 N45 2py 0.4611 -0.3941 0.2581 0.1880 -0.0816 -0.1359 0.2884 -0.0563 -0.2257 0.2080 107 N45 2pz -0.4484 0.0083 -0.0636 0.1634 -0.0189 -0.0114 -0.1165 0.0075 0.0112 -0.0917 108 N45 2pz 0.7754 -0.1023 0.1399 -0.0939 -0.0194 0.0353 -0.0580 0.1660 -0.2316 0.0533 109 N6 1s -0.0099 -0.0007 -0.0103 -0.0047 0.0045 0.0122 -0.0012 0.0024 -0.0044 0.0010 110 N6 2px 0.3079 -0.0213 -0.0314 -0.0723 -0.0230 0.0398 -0.0007 0.0317 -0.0601 -0.0688 111 N6 2px -0.3896 0.0074 0.1222 0.1067 -0.0537 -0.1622 -0.0643 -0.0586 0.1370 -0.1053 112 N6 2pz -0.5035 0.0172 -0.0749 0.0669 0.0573 0.0141 -0.0467 -0.0112 0.0095 -0.0447 113 N6 2pz 0.7613 0.0160 0.0232 -0.1404 -0.0736 -0.1048 -0.0310 -0.1891 -0.1316 0.0204 Orbital 81 82 83 Energy 2.1940 2.2401 2.2439 1 FE1 1s 0.0001 -0.1093 -0.0008 2 FE1 1s 0.0007 -0.3837 -0.0028 3 FE1 1s -0.0013 0.1464 0.0008 4 FE1 1s -0.0056 1.0537 0.0051 5 FE1 1s 0.1203 3.5830 0.0630 6 FE1 1s 0.0072 0.3492 0.0050 7 FE1 2px -0.0429 -0.0003 -0.0112 8 FE1 2px -0.3401 -0.0021 -0.0887 9 FE1 2px 0.4198 0.0026 0.1022 10 FE1 2px -1.0182 -0.0083 0.1498 11 FE1 2px -0.2906 -0.0009 0.0331 12 FE1 2pz 0.0007 -0.1045 -0.0007 13 FE1 2pz 0.0052 -0.8296 -0.0057 14 FE1 2pz -0.0051 1.0348 0.0074 15 FE1 2pz -0.0065 -1.9643 -0.0166 16 FE1 2pz -0.0255 -1.0746 -0.0159 17 FE1 3d0 -0.0014 0.0061 -0.0004 18 FE1 3d0 0.0060 0.0585 0.0023 19 FE1 3d0 -0.0179 0.4682 -0.0012 20 FE1 3d1+ -0.0556 -0.0002 -0.0409 21 FE1 3d1+ 0.2575 0.0029 0.0488 22 FE1 3d1+ 0.2846 -0.0014 -0.2456 23 FE1 3d2+ 0.0225 0.0001 -0.0082 24 FE1 3d2+ -0.1139 -0.0006 0.0619 25 FE1 3d2+ -0.1676 -0.0051 0.1176 26 FE1 4f0 0.0002 -0.0061 -0.0001 27 FE1 4f1+ 0.0110 -0.0002 -0.0053 28 FE1 4f2+ -0.0109 -0.0004 0.0101 29 FE1 4f3+ 0.0000 -0.0163 -0.0001 30 FE2 1s 0.0008 0.0668 0.0005 31 FE2 1s 0.0035 0.2583 0.0020 32 FE2 1s -0.0039 -0.1756 -0.0017 33 FE2 1s 0.0113 -0.3994 -0.0008 34 FE2 1s -0.1195 -3.6230 -0.0614 35 FE2 1s -0.0078 -0.4058 -0.0057 36 FE2 2px 0.1261 0.0008 -0.0177 37 FE2 2px 1.0180 0.0065 -0.1430 38 FE2 2px -1.2838 -0.0084 0.1714 39 FE2 2px 1.3236 0.0094 -0.0055 40 FE2 2px 0.4052 0.0018 0.0142 41 FE2 2pz -0.0015 -0.0395 -0.0007 42 FE2 2pz -0.0117 -0.3191 -0.0053 43 FE2 2pz 0.0147 0.4361 0.0068 44 FE2 2pz -0.0106 -1.5235 -0.0125 45 FE2 2pz -0.0303 -1.2194 -0.0187 46 FE2 3d0 0.0014 0.0286 0.0006 47 FE2 3d0 -0.0053 -0.1671 -0.0025 48 FE2 3d0 0.0428 -0.4149 0.0104 49 FE2 3d1+ -0.0110 -0.0003 0.0265 50 FE2 3d1+ 0.0294 0.0008 -0.0231 51 FE2 3d1+ 0.3991 -0.0034 0.1157 52 FE2 3d2+ -0.0473 0.0003 -0.0098 53 FE2 3d2+ 0.1104 -0.0018 0.0563 54 FE2 3d2+ 0.5281 0.0099 0.1139 55 FE2 4f0 -0.0001 0.0083 0.0003 56 FE2 4f1+ -0.0028 -0.0002 -0.0067 57 FE2 4f2+ -0.0108 0.0002 -0.0114 58 FE2 4f3+ -0.0002 0.0010 0.0000 59 H1 1s 0.0989 0.0312 -0.0142 60 H1 1s 0.2560 -0.0360 0.2179 61 H23 1s -0.1072 0.0601 0.0115 62 H23 1s -0.2650 -0.0785 -0.2203 63 O1 1s -0.1948 -0.1443 -0.7413 64 O1 1s -0.4353 -0.2653 -1.0931 65 O1 2px 0.1477 0.0116 -0.0691 66 O1 2px -0.3884 0.0268 0.0893 67 O1 2px -0.2447 0.1166 -0.1820 68 O1 2pz -0.0128 -0.0121 0.0080 69 O1 2pz 0.2945 -0.0710 -0.0269 70 O1 2pz 0.6681 -0.2068 0.0013 71 O1 3d0 -0.1264 -0.2624 0.4191 72 O1 3d1+ -0.2255 0.2756 -0.0225 73 O1 3d2+ -0.0185 -0.1538 0.2955 74 O23 1s 0.2011 -0.2925 0.7378 75 O23 1s 0.4468 -0.5333 1.0864 76 O23 2px 0.0796 -0.0097 -0.0159 77 O23 2px -0.2042 -0.0320 -0.0437 78 O23 2px -0.1097 -0.1203 0.0549 79 O23 2py 0.1341 -0.0161 -0.0677 80 O23 2py -0.3583 -0.0576 0.1166 81 O23 2py -0.2316 -0.2087 -0.2471 82 O23 2pz 0.0108 -0.0243 -0.0093 83 O23 2pz -0.2933 -0.1472 0.0263 84 O23 2pz -0.7663 -0.4446 -0.0352 85 O23 3d2- 0.1446 -0.2650 0.1694 86 O23 3d1- 0.0889 -0.4790 -0.0171 87 O23 3d0 0.1397 -0.5156 -0.4202 88 O23 3d1+ -0.6039 -0.2777 -0.0264 89 O23 3d2+ 0.2002 0.1468 0.8860 90 N12 1s 0.0012 -0.0012 -0.0007 91 N12 2px 0.0346 -0.0568 -0.0231 92 N12 2px -0.0172 -0.0295 0.0208 93 N12 2py -0.0196 -0.0993 -0.0013 94 N12 2py 0.0031 -0.0527 0.0147 95 N12 2pz -0.0003 -0.0531 -0.0203 96 N12 2pz -0.0418 0.0057 0.0836 97 N3 1s -0.0011 -0.0011 0.0004 98 N3 2px 0.0000 0.0644 -0.0109 99 N3 2px 0.0046 0.0258 0.0268 100 N3 2pz 0.0014 -0.0272 0.0199 101 N3 2pz 0.0392 0.0021 -0.0839 102 N45 1s -0.0004 0.0026 -0.0013 103 N45 2px 0.0135 0.0353 -0.0174 104 N45 2px -0.2376 0.0437 0.0111 105 N45 2py 0.0452 0.0613 -0.0096 106 N45 2py 0.1637 0.0853 0.0260 107 N45 2pz -0.0417 -0.0424 0.0219 108 N45 2pz -0.0188 -0.0605 -0.0491 109 N6 1s 0.0010 0.0011 0.0014 110 N6 2px 0.0462 -0.0355 -0.0173 111 N6 2px -0.0024 -0.0440 0.0200 112 N6 2pz 0.0365 -0.0198 -0.0239 113 N6 2pz 0.0435 -0.0333 0.0569 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2884 -2.9703 -1.5355 -0.9131 -0.8433 -0.7867 -0.7707 -0.7313 -0.7149 -0.8884 1 FE1 2py -0.0001 0.1108 -0.0049 0.0060 -0.0017 -0.0095 -0.0029 0.0054 -0.0001 0.0002 2 FE1 2py -0.0005 0.7329 -0.0337 0.0427 -0.0122 -0.0678 -0.0208 0.0381 -0.0007 0.0015 3 FE1 2py 0.0000 0.3970 -0.0120 0.0187 -0.0109 -0.0314 -0.0176 0.0476 -0.0002 -0.0011 4 FE1 2py -0.0040 0.0063 0.0164 -0.0064 0.0485 0.0874 -0.0241 -0.0023 0.0021 -0.0086 5 FE1 2py 0.0000 0.0004 -0.0016 -0.0121 -0.0369 0.0456 0.1209 -0.2387 0.0007 0.0128 6 FE1 3d2- -0.0002 0.0006 -0.0093 0.0155 0.0035 -0.0334 0.0504 -0.0184 -0.0012 -0.8150 7 FE1 3d2- -0.0001 0.0008 -0.0065 0.0036 0.0021 -0.0159 0.0471 -0.0302 -0.0008 -0.2508 8 FE1 3d2- 0.0037 -0.0006 -0.0056 0.0323 0.0715 -0.0040 -0.0173 -0.0856 0.0002 0.0029 9 FE1 3d1- 0.0000 0.0002 -0.0137 0.0425 -0.0065 -0.0315 0.0182 -0.0490 -0.0003 0.3171 10 FE1 3d1- 0.0011 0.0011 -0.0108 0.0194 -0.0061 -0.0155 0.0230 -0.0663 -0.0003 0.1086 11 FE1 3d1- -0.0009 0.0001 0.0042 -0.0107 -0.0537 -0.0092 0.1341 -0.2071 -0.0013 0.0269 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 0.0012 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0061 -0.0094 0.0082 -0.0010 0.0005 0.0002 -0.0007 16 FE2 2py -0.7498 -0.0009 -0.0311 0.0442 -0.0674 0.0594 -0.0072 0.0038 0.0014 -0.0054 17 FE2 2py -0.3818 -0.0005 -0.0075 0.0094 -0.0471 0.0175 0.0043 0.0090 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0318 -0.0646 0.0539 -0.1227 0.0591 -0.0577 -0.0126 0.0248 19 FE2 2py 0.0005 0.0001 -0.0013 0.0167 0.2612 -0.0330 -0.1044 0.0079 -0.0014 -0.0069 20 FE2 3d2- -0.0011 0.0002 -0.0133 0.0401 0.0646 0.0764 0.0206 0.0340 -0.0007 0.0060 21 FE2 3d2- 0.0001 -0.0001 -0.0104 0.0233 0.0612 0.0439 0.0077 0.0250 0.0001 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0017 0.0203 0.0719 0.0321 0.0473 -0.0869 -0.0048 0.0062 23 FE2 3d1- 0.0028 0.0001 0.0211 -0.0924 -0.0731 -0.0585 0.0509 0.0089 -0.0026 -0.0301 24 FE2 3d1- 0.0017 0.0005 0.0164 -0.0537 -0.0820 -0.0282 0.0431 0.0067 -0.0011 -0.0016 25 FE2 3d1- 0.0002 -0.0004 0.0068 -0.0500 -0.1863 -0.0215 0.1351 -0.0580 -0.0116 0.0233 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0011 0.0017 0.0017 0.0011 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0016 0.0006 0.0005 -0.0002 0.0001 0.0000 -0.0002 29 H23 1s -0.0004 0.0001 -0.1608 -0.3186 0.0348 0.0177 -0.0638 -0.0397 0.0001 0.0035 30 H23 1s -0.0033 0.0008 -0.0169 -0.1386 -0.1269 -0.0045 -0.0557 0.1181 -0.0046 -0.0049 31 O1 2py -0.0004 0.0006 0.0039 -0.0649 0.1123 0.0566 0.4023 0.2091 0.3563 0.0500 32 O1 2py -0.0009 0.0012 0.0010 -0.0488 0.0824 0.0472 0.3273 0.1879 0.3008 0.0506 33 O1 2py -0.0007 -0.0003 0.0008 -0.0174 -0.1143 -0.0028 0.0456 0.1726 0.0846 0.0047 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 -0.0001 0.0000 0.0018 0.0013 0.0038 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0015 -0.0018 -0.0014 36 O23 1s -0.0031 0.0064 0.6243 -0.0925 -0.0193 0.0241 -0.0520 0.0062 0.0030 -0.0133 37 O23 1s 0.0082 -0.0074 -0.7411 0.1462 -0.0708 -0.0519 0.1144 0.1288 -0.0089 0.0326 38 O23 2px 0.0025 -0.0034 0.0205 0.3968 -0.1264 -0.0836 -0.2690 -0.1473 0.6206 -0.0421 39 O23 2px 0.0007 -0.0027 0.0026 0.3257 -0.1215 -0.0731 -0.2191 -0.1110 0.5187 -0.0412 40 O23 2px 0.0002 -0.0002 0.0104 0.0648 -0.0163 -0.0065 -0.0481 -0.0601 0.1400 -0.0064 41 O23 2py 0.0033 -0.0046 0.0440 0.5595 0.0090 -0.0045 0.3185 0.1568 -0.3603 0.0278 42 O23 2py 0.0002 -0.0021 0.0101 0.4666 -0.0478 -0.0075 0.2583 0.1785 -0.3050 0.0311 43 O23 2py -0.0044 -0.0010 0.0211 0.0810 -0.2258 -0.0157 0.0129 0.2473 -0.0869 0.0011 44 O23 2pz -0.0039 -0.0052 0.0065 -0.0564 -0.0323 -0.7773 0.1574 -0.0805 -0.0112 0.0621 45 O23 2pz -0.0058 -0.0048 0.0086 -0.0363 0.0189 -0.6428 0.0888 -0.0344 -0.0065 0.0615 46 O23 2pz -0.0079 0.0012 0.0031 -0.0231 -0.2078 -0.0685 0.2419 -0.1992 -0.0024 0.0346 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0164 0.0012 0.0010 -0.0012 -0.0001 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0008 -0.0029 0.0045 -0.0007 -0.0049 0.0026 0.0020 -0.0019 49 O23 3d0 0.0007 -0.0007 0.0072 0.0167 -0.0029 0.0045 0.0037 0.0044 -0.0002 -0.0023 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 -0.0014 -0.0007 0.0032 -0.0032 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0118 -0.0009 -0.0004 0.0026 0.0014 -0.0061 0.0012 52 N12 1s -0.0001 0.0020 -0.0004 0.0020 0.0041 0.0191 0.0557 -0.1271 0.0001 0.0033 53 N12 2px 0.0000 -0.0014 -0.0001 -0.0049 -0.0134 -0.0515 -0.1382 0.3193 0.0019 -0.0179 54 N12 2px -0.0015 -0.0011 0.0030 -0.0124 -0.0239 -0.0468 -0.1334 0.3249 -0.0045 -0.0135 55 N12 2py 0.0000 -0.0023 0.0004 -0.0086 -0.0229 -0.0816 -0.2389 0.5450 -0.0019 -0.0191 56 N12 2py -0.0005 -0.0036 -0.0041 -0.0043 -0.0271 -0.1117 -0.3016 0.6840 0.0011 -0.0384 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0207 -0.0732 -0.2022 0.4517 -0.0004 -0.0113 58 N12 2pz 0.0001 -0.0022 -0.0020 0.0002 -0.0030 -0.0656 -0.2476 0.5397 -0.0002 -0.0356 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0002 0.0036 0.0002 -0.0036 0.0013 0.0057 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0091 -0.0170 -0.0342 0.0610 -0.0023 -0.0076 61 N45 1s -0.0020 0.0000 -0.0008 0.0176 0.1322 -0.0083 -0.0358 -0.0104 0.0007 -0.0031 62 N45 2px 0.0012 0.0000 0.0005 -0.0420 -0.3306 0.0268 0.0867 0.0287 0.0012 0.0067 63 N45 2px 0.0032 0.0004 0.0013 -0.0400 -0.3272 0.0122 0.0629 0.0456 0.0025 0.0052 64 N45 2py 0.0018 0.0000 0.0016 -0.0730 -0.5668 0.0371 0.1482 0.0466 -0.0041 0.0124 65 N45 2py 0.0050 -0.0002 -0.0040 -0.0815 -0.7257 0.0605 0.1875 0.0586 -0.0056 0.0171 66 N45 2pz -0.0018 0.0000 -0.0007 0.0576 0.4654 -0.0349 -0.1151 -0.0365 0.0017 -0.0083 67 N45 2pz -0.0008 0.0001 -0.0043 0.0717 0.5004 -0.0216 -0.1793 -0.0229 0.0083 -0.0188 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0037 -0.0048 -0.0013 -0.0016 0.0015 0.0003 69 N6 2py -0.0008 -0.0005 -0.0030 -0.0045 -0.0689 0.0194 0.0363 -0.0102 -0.0008 0.0038 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2207 -0.8397 -1.1507 -0.1632 -0.1320 -0.0827 -0.0568 -0.0299 -0.0224 -0.0148 1 FE1 2py -0.0007 0.0017 -0.0001 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 0.0005 2 FE1 2py -0.0047 0.0123 -0.0011 -0.0137 0.0123 -0.0178 -0.0045 0.0083 0.0005 0.0033 3 FE1 2py -0.0017 -0.0059 -0.0021 0.0078 -0.0004 -0.0155 0.0003 0.0124 0.0025 -0.0035 4 FE1 2py 0.0022 -0.0319 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O23 3d1+ 0.0002 -0.0063 0.0004 0.0101 -0.0005 -0.0094 -0.0108 0.0026 -0.0012 -0.0069 51 O23 3d2+ 0.0007 0.0059 0.0003 0.0074 -0.0005 0.0127 -0.0054 -0.0071 0.0200 -0.0083 52 N12 1s 0.0201 0.0067 -0.0018 0.0048 0.0096 -0.0229 -0.0813 -0.0478 0.0113 0.0181 53 N12 2px 0.0182 -0.2191 -0.0657 0.1688 0.1440 0.0200 0.0236 0.0055 -0.0109 -0.0886 54 N12 2px -0.0062 -0.6920 0.0515 0.6033 0.6415 0.0749 0.4209 0.3793 0.0648 -1.4091 55 N12 2py -0.2460 0.1018 -0.0917 -0.2236 0.0617 -0.0335 -0.0421 0.0142 0.0061 0.0054 56 N12 2py -0.7551 0.3094 -0.1706 -0.9697 0.2676 -0.0672 0.4112 0.4731 -0.0255 -0.1825 57 N12 2pz 0.0960 -0.0198 0.1514 0.1032 -0.1746 0.0883 0.0220 -0.0158 -0.1063 0.0692 58 N12 2pz 0.2659 -0.0695 0.2507 0.4761 -0.8729 0.5024 0.8570 0.2134 -0.6751 0.7999 59 N3 2py -0.0709 -0.1741 -0.0021 -0.0232 0.1335 0.1072 -0.0374 -0.0065 0.0246 0.0789 60 N3 2py -0.1738 -0.5226 -0.1620 -0.0668 0.4899 0.4990 -0.1376 -0.1271 -0.0150 1.1309 61 N45 1s 0.0198 0.0010 -0.0518 -0.0297 -0.0165 0.0688 0.0016 0.0222 -0.0192 0.0012 62 N45 2px 0.0034 0.0768 0.0262 0.0433 0.0970 0.0332 0.0890 -0.0885 0.0211 0.0302 63 N45 2px -0.2386 0.2588 -0.0088 0.4334 0.1618 -0.0207 0.8710 -1.0364 0.4152 0.4829 64 N45 2py 0.0425 -0.0279 -0.0662 0.0041 -0.0345 -0.0719 -0.0206 0.0121 -0.0063 0.0262 65 N45 2py -0.0198 -0.1303 -0.1560 0.2694 -0.0973 -0.7330 -0.0002 -0.0050 0.0629 0.1616 66 N45 2pz 0.1000 0.0177 -0.1940 0.0099 -0.0061 -0.0026 0.0346 0.0224 0.0848 -0.0001 67 N45 2pz 0.3942 0.0160 -1.2710 -0.0260 -0.5363 0.6447 0.3907 -0.3181 0.4361 0.2612 68 N6 2py 0.0154 0.0562 -0.0351 0.0722 0.0210 0.0278 -0.0775 0.0757 -0.0014 -0.0174 69 N6 2py 0.1546 0.2710 0.0011 0.2322 0.3070 0.0353 -0.7206 0.8698 -0.2682 -0.3502 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2673 0.3542 0.7099 0.7878 0.8474 0.9933 1.0847 1.1973 1.2138 1.2272 1 FE1 2py -0.0004 -0.0182 0.0042 0.0161 0.0114 -0.0022 0.0022 0.0047 0.0050 -0.0001 2 FE1 2py -0.0030 -0.1335 0.0314 0.1204 0.0856 -0.0166 0.0166 0.0355 0.0382 -0.0008 3 FE1 2py 0.0117 -0.1428 -0.0142 -0.0711 -0.0321 0.0103 -0.0065 -0.0169 -0.0313 0.0011 4 FE1 2py -1.0111 2.2856 0.3424 0.2764 -0.1420 -0.1746 0.1250 -0.4226 0.1912 -0.0196 5 FE1 2py 0.2388 1.2002 -0.3509 -0.5298 -0.3556 0.2250 0.0241 0.3956 -0.2296 0.0222 6 FE1 3d2- 0.0521 0.0127 -0.0488 -0.0051 -0.0678 0.4335 0.2484 -0.1169 0.0809 -0.0091 7 FE1 3d2- 0.0542 0.0184 0.1066 0.1584 0.2242 -0.9210 -0.5625 0.2262 -0.1651 0.0184 8 FE1 3d2- -1.3063 -0.9029 0.2395 -0.1533 -0.3987 1.1732 0.7124 0.0984 -0.2577 0.0420 9 FE1 3d1- 0.0231 0.0083 -0.0267 -0.1958 0.0191 -0.2758 -0.0939 -0.1963 0.1477 -0.0201 10 FE1 3d1- 0.0037 0.0452 0.0944 0.5754 0.0845 0.5424 0.1615 0.4068 -0.3447 0.0436 11 FE1 3d1- 0.5524 -2.2346 -0.4168 -0.7557 -0.3025 -0.7026 -0.3041 0.0428 0.2701 -0.0420 12 FE1 4f3- -0.0001 -0.0002 -0.0002 -0.0003 -0.0004 -0.0002 0.0001 0.0000 0.0003 -0.0004 13 FE1 4f2- -0.0015 -0.0042 -0.0007 -0.0006 -0.0015 0.0016 -0.0007 0.0003 -0.0023 0.0002 14 FE1 4f1- 0.0002 -0.0029 0.0008 -0.0026 0.0010 -0.0006 0.0017 0.0014 -0.0012 0.0001 15 FE2 2py -0.0136 0.0126 -0.0191 0.0032 0.0067 -0.0069 0.0032 0.0055 0.0040 0.0003 16 FE2 2py -0.1017 0.0941 -0.1451 0.0243 0.0509 -0.0525 0.0246 0.0423 0.0314 0.0023 17 FE2 2py -0.0557 0.0602 0.0986 -0.0167 -0.0385 0.0318 -0.0424 -0.0446 -0.0194 -0.0024 18 FE2 2py 0.6644 -2.0002 -0.4202 -0.2080 0.0754 0.0861 0.4548 -0.1275 0.1141 -0.0170 19 FE2 2py 1.0727 -0.7444 0.6374 0.1768 -0.3212 0.1807 -0.2490 0.0716 -0.3406 0.0165 20 FE2 3d2- 0.0418 0.0208 0.0251 0.1810 -0.4067 -0.2155 0.2348 0.0759 0.0409 -0.0026 21 FE2 3d2- 0.0060 -0.0167 -0.2019 -0.3739 1.0051 0.4880 -0.5616 -0.2007 -0.0850 0.0052 22 FE2 3d2- -1.0017 -0.0642 0.1254 0.2331 -1.4988 -0.3493 0.2029 0.4443 0.6081 -0.0385 23 FE2 3d1- -0.0383 -0.0197 -0.2080 0.1494 -0.2380 0.1069 -0.3903 -0.1132 0.1057 -0.0102 24 FE2 3d1- -0.0341 0.0548 0.6680 -0.3771 0.4754 -0.2146 0.9384 0.2768 -0.2790 0.0283 25 FE2 3d1- 1.4964 -1.7883 -1.0018 0.2690 -0.6649 -0.1832 -0.2651 0.1239 0.6479 -0.0522 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0042 27 FE2 4f2- 0.0031 -0.0015 -0.0018 -0.0008 0.0017 -0.0013 0.0026 0.0012 0.0033 -0.0004 28 FE2 4f1- -0.0022 0.0023 0.0021 -0.0013 -0.0005 -0.0014 -0.0031 -0.0009 0.0013 -0.0003 29 H23 1s -0.0178 0.0022 -0.1448 0.2381 0.1202 0.0874 -0.4202 1.2621 -0.6319 0.0689 30 H23 1s -1.0268 -0.3541 0.1698 -0.3639 0.2610 -0.5539 1.1731 -2.7565 1.5774 -0.1682 31 O1 2py -0.0083 -0.0078 -0.0795 0.1757 -0.0589 0.0969 0.0477 -0.0003 -0.0372 -0.0264 32 O1 2py 0.0410 -0.0209 0.0829 -0.1791 0.0308 -0.0748 -0.0827 -0.0227 -0.0142 0.0483 33 O1 2py 0.1719 0.0151 -0.2023 0.0780 0.9458 -0.4690 -0.2094 -0.3009 0.1509 -0.1817 34 O1 3d2- -0.0090 -0.0080 -0.0133 0.0345 -0.0403 0.0442 0.0095 0.0029 0.0084 -0.0042 35 O1 3d1- -0.0045 0.0082 -0.0204 -0.0045 -0.0296 -0.0443 -0.0198 0.0028 0.0013 -0.0162 36 O23 1s -0.1000 -0.0657 -0.0188 0.0257 0.0098 0.0528 -0.2129 0.1186 -0.0978 0.0084 37 O23 1s 1.6309 0.9272 -0.2915 0.3039 0.2206 -0.0246 -0.0859 0.2917 -0.1809 0.0125 38 O23 2px -0.0211 -0.0015 0.1188 -0.2125 0.0725 -0.1436 -0.0096 0.1424 -0.1119 -0.0598 39 O23 2px -0.0723 0.0841 -0.0237 0.0664 -0.0610 0.0019 0.3562 -0.1602 0.2615 0.0905 40 O23 2px -1.7518 -0.7708 0.2265 -0.0750 -0.7940 0.1856 0.7891 -0.6639 0.5225 -0.3368 41 O23 2py -0.0623 -0.0409 0.0461 -0.0165 -0.0041 -0.0495 0.0903 0.2242 -0.2104 0.0435 42 O23 2py -0.0431 0.0818 0.1219 -0.2396 -0.0376 -0.1498 0.4389 -0.2940 0.3500 -0.0795 43 O23 2py -2.6761 -1.0919 0.0030 0.0123 0.5380 -0.6245 0.9546 -1.7973 1.2697 0.0343 44 O23 2pz -0.1033 0.2408 -0.0857 -0.0687 0.0248 0.1759 -0.1426 -0.1409 0.0320 -0.0067 45 O23 2pz -0.3125 0.8020 -0.0698 -0.0287 -0.0621 0.0415 -0.2624 -0.2264 0.2403 -0.0236 46 O23 2pz -0.2505 1.0120 -0.7494 -0.2597 -0.7877 -0.9563 -0.2221 0.3342 0.4039 -0.0322 47 O23 3d2- 0.0050 0.0053 -0.0372 0.0658 -0.0094 0.0513 -0.0713 0.1709 -0.0659 0.0133 48 O23 3d1- 0.0036 -0.0063 0.0261 0.0164 -0.0128 -0.0615 0.0678 0.0765 -0.0422 0.0208 49 O23 3d0 -0.0141 -0.0074 0.0073 -0.0240 0.0425 -0.0374 -0.0254 -0.0966 0.0562 -0.0054 50 O23 3d1+ 0.0070 -0.0133 0.0387 0.0146 0.0267 0.0156 0.0621 0.0416 -0.0291 -0.0245 51 O23 3d2+ -0.0132 -0.0109 0.0063 0.0018 -0.0406 0.0209 0.0520 -0.0951 0.0471 0.0011 52 N12 1s 0.0344 0.0869 0.0353 0.1328 0.0763 -0.0187 -0.0074 -0.0276 0.0203 -0.0019 53 N12 2px 0.0564 0.0324 -0.1229 -0.4366 -0.2422 -0.0638 -0.0830 0.2439 0.0778 0.2605 54 N12 2px 0.2960 0.0169 0.1007 0.4691 0.2577 -0.3749 -0.1603 -0.2436 0.1026 -0.1578 55 N12 2py 0.0148 0.0675 -0.1472 -0.5230 -0.3425 0.0545 -0.0071 0.2400 -0.2055 -0.1191 56 N12 2py -0.4530 -0.1466 0.3874 1.1354 0.4670 -0.2305 -0.0704 -0.1677 0.1616 0.0634 57 N12 2pz 0.0749 0.1051 -0.1863 -0.4903 -0.2425 0.1909 0.0487 0.0867 -0.2442 0.0079 58 N12 2pz -0.4854 0.5724 0.3781 0.9485 0.4886 0.0261 0.0376 -0.1970 0.1189 0.0048 59 N3 2py -0.0409 0.0127 0.0331 0.1139 0.0398 0.0754 0.0614 -0.0871 -0.1341 0.1232 60 N3 2py -0.4857 -0.0674 0.1089 0.1653 0.0131 0.2132 0.1085 0.1206 -0.0316 -0.0434 61 N45 1s 0.0879 -0.0465 -0.1435 0.0184 0.0476 -0.0249 0.0283 0.0014 0.0183 -0.0001 62 N45 2px 0.0530 0.0250 0.4786 -0.0901 -0.0683 0.2075 -0.2387 0.3652 0.5712 -0.9830 63 N45 2px -0.1058 0.1802 -0.5032 -0.0600 0.5543 0.0301 0.1022 -0.4541 -0.5159 0.7571 64 N45 2py 0.0595 -0.0405 0.5600 -0.0737 -0.2044 0.2608 -0.3184 0.0722 -0.0089 0.5364 65 N45 2py -0.5249 -0.1363 -1.2464 0.0772 0.4143 -0.0391 0.0830 -0.1652 0.2045 -0.4205 66 N45 2pz -0.1495 0.0203 -0.5349 -0.0054 0.2202 -0.0688 0.3531 0.5168 0.5444 -0.0453 67 N45 2pz -0.1295 0.5681 1.1250 -0.1046 -0.1150 0.1446 -0.1436 -0.3244 -0.7295 0.0608 68 N6 2py -0.0109 -0.0322 -0.1311 0.0391 -0.0423 -0.0509 0.0387 -0.2324 -0.5912 -0.5352 69 N6 2py -0.1608 -0.2030 -0.1864 0.0901 -0.2725 -0.0458 -0.0422 0.2752 0.6154 0.3953 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2586 1.2666 1.2895 1.3002 1.3141 1.3229 1.3377 1.4171 1.4609 2.1938 1 FE1 2py 0.0017 -0.0002 -0.0077 -0.0031 -0.0010 0.0065 0.0055 0.0380 0.0096 -0.0421 2 FE1 2py 0.0127 -0.0016 -0.0588 -0.0233 -0.0075 0.0501 0.0416 0.2925 0.0732 -0.3337 3 FE1 2py -0.0034 0.0010 0.0603 0.0379 0.0109 -0.0662 -0.0185 -0.2550 -0.0186 0.4122 4 FE1 2py -0.0922 0.0003 -0.1817 -0.1458 -0.0354 0.3394 -0.1164 0.6990 -1.0625 -1.0089 5 FE1 2py 0.0545 0.0210 0.0792 -0.3230 -0.0969 -0.2420 -0.1795 0.0778 0.1633 -0.2877 6 FE1 3d2- -0.0576 -0.0100 -0.2608 -0.0918 -0.0252 -0.0642 0.0748 0.0035 -0.0299 -0.0218 7 FE1 3d2- 0.1025 0.0219 0.6446 0.2745 0.0776 0.1173 -0.1717 -0.2512 0.1482 0.1110 8 FE1 3d2- 0.3196 -0.0553 -0.9999 0.3203 0.1643 0.3978 0.3789 0.2813 0.4239 0.1684 9 FE1 3d1- -0.1939 -0.0036 -0.2364 -0.2559 -0.0982 0.0782 0.1057 0.0246 0.0465 -0.0548 10 FE1 3d1- 0.4100 0.0062 0.5672 0.6473 0.2437 -0.3119 -0.2280 -0.4085 -0.0231 0.2541 11 FE1 3d1- -0.3483 0.0249 0.4229 -0.5774 -0.2976 -0.1933 0.1886 -0.0905 0.6636 0.2891 12 FE1 4f3- -0.0002 0.0095 0.0002 -0.0006 0.0014 0.0000 0.0008 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0004 0.0000 0.0043 0.0008 -0.0003 0.0046 -0.0015 -0.0127 0.0071 0.0102 14 FE1 4f1- 0.0008 0.0000 0.0010 0.0009 0.0007 -0.0041 -0.0031 -0.0117 -0.0053 0.0108 15 FE2 2py 0.0009 0.0002 -0.0092 0.0003 0.0002 0.0062 0.0095 0.0437 0.0117 0.1260 16 FE2 2py 0.0066 0.0013 -0.0715 0.0024 0.0019 0.0481 0.0737 0.3416 0.0923 1.0170 17 FE2 2py 0.0023 -0.0009 0.0620 -0.0140 -0.0052 -0.0657 -0.0752 -0.3290 -0.1520 -1.2823 18 FE2 2py 0.0072 -0.0084 0.0979 0.1338 0.0370 0.1952 0.1055 0.2572 1.2997 1.3222 19 FE2 2py -0.3129 -0.0043 -0.2659 0.0541 0.0252 -0.1401 0.1237 0.1829 -0.0732 0.4063 20 FE2 3d2- -0.0210 -0.0010 -0.0174 -0.0382 -0.0207 -0.0494 0.0515 0.0089 0.0431 0.0490 21 FE2 3d2- 0.0823 0.0028 0.0754 0.0954 0.0574 0.1079 -0.1985 -0.1709 -0.2667 -0.1167 22 FE2 3d2- -0.0830 0.0011 0.1281 -0.6070 -0.3173 0.3210 0.3477 0.4100 -0.1462 -0.5067 23 FE2 3d1- -0.0199 0.0000 0.0372 -0.0076 -0.0020 -0.0654 -0.0228 -0.0448 -0.0226 -0.0105 24 FE2 3d1- 0.0243 -0.0002 -0.1333 0.0550 0.0166 0.2583 0.1217 0.3429 0.2936 0.0275 25 FE2 3d1- -0.1557 0.0076 0.4450 -0.2345 -0.1475 0.0830 0.0874 -0.1314 0.6653 0.4116 26 FE2 4f3- -0.0004 0.0088 0.0000 0.0003 -0.0008 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0014 -0.0001 -0.0017 0.0009 0.0003 -0.0061 0.0032 0.0095 0.0161 0.0107 28 FE2 4f1- -0.0034 -0.0001 -0.0002 -0.0013 -0.0004 -0.0047 -0.0011 -0.0142 -0.0054 -0.0026 29 H23 1s -0.1148 0.0053 -0.7149 -0.5767 -0.2223 0.0195 0.4294 0.3798 0.1447 -0.1773 30 H23 1s 0.0382 -0.0132 1.2342 1.1575 0.4876 0.6662 -0.9112 1.2754 0.1996 -0.4372 31 O1 2py -0.0001 -0.5766 0.0318 -0.0806 0.0592 0.7699 -0.0268 -0.1734 0.0102 0.0021 32 O1 2py 0.0050 0.7725 0.0078 0.0942 -0.0729 -1.2226 0.0402 0.1812 -0.0455 -0.0013 33 O1 2py -0.0941 -0.5518 0.3344 0.2715 0.0024 0.2632 -0.4153 -0.5407 -0.1393 0.0036 34 O1 3d2- 0.0136 0.0093 0.0066 0.0253 0.0010 -0.0725 -0.0049 -0.0017 -0.0126 -0.1423 35 O1 3d1- -0.0041 0.0029 0.0127 -0.0138 0.0068 0.0087 -0.0001 0.0014 -0.0222 -0.3304 36 O23 1s 0.0393 0.0084 0.0833 0.0348 0.0147 -0.2000 -0.0364 -0.1102 -0.0004 0.3407 37 O23 1s -0.2008 0.0116 -0.2677 -0.2492 -0.0725 -0.1174 -0.0190 -0.3274 -0.0616 0.7585 38 O23 2px -0.1011 -0.9963 -0.0749 -0.2051 0.1030 -0.7935 0.0695 -0.4610 -0.1475 0.1286 39 O23 2px -0.0129 1.3203 -0.2629 0.0589 -0.1833 1.4568 0.0429 1.1622 0.3683 -0.3399 40 O23 2px 0.1550 -1.0029 0.0433 0.2340 -0.1564 0.1166 0.0793 0.6282 0.1498 -0.2071 41 O23 2py -0.1505 0.5686 -0.2290 -0.2387 -0.2023 0.1669 0.0166 -1.1655 -0.2364 0.2235 42 O23 2py -0.0417 -0.7660 -0.2300 -0.0463 0.1263 0.0807 0.2088 2.4064 0.5536 -0.5851 43 O23 2py 0.0618 0.5347 0.7172 0.7207 0.4216 0.7173 -0.5471 -0.0446 -0.0582 -0.3627 44 O23 2pz -0.1575 -0.0060 -0.0520 0.1600 0.0421 -0.0767 0.2442 -0.3464 1.3498 0.0216 45 O23 2pz 0.0797 0.0039 -0.2826 -0.6254 -0.1845 0.1389 -0.3963 0.6449 -2.6311 -0.5095 46 O23 2pz -0.6541 0.0367 0.9244 -0.1101 -0.2162 -0.1127 0.5170 -0.2911 0.7384 -1.1911 47 O23 3d2- 0.0110 -0.0094 -0.0690 -0.0385 -0.0030 -0.0081 0.0457 0.1065 0.0207 -0.0471 48 O23 3d1- 0.0389 -0.0002 0.0835 0.0628 0.0073 0.0019 -0.0141 -0.0307 0.1684 -0.4981 49 O23 3d0 0.0160 -0.0003 0.0903 0.0689 0.0276 0.0347 -0.0623 -0.0884 -0.0292 0.2275 50 O23 3d1+ 0.0288 0.0029 0.0371 0.0375 0.0364 -0.0080 -0.0008 -0.0195 0.1211 0.0951 51 O23 3d2+ 0.0083 -0.0172 0.0518 0.0383 0.0329 -0.0793 -0.0271 -0.0634 -0.0273 -0.1569 52 N12 1s -0.0111 -0.0008 -0.0069 0.0155 0.0052 -0.0195 0.0088 -0.0194 -0.0144 0.0021 53 N12 2px 0.1967 -0.1989 -0.4360 0.8923 -0.6037 0.0978 -0.1304 -0.0386 -0.0626 -0.0198 54 N12 2px -0.1906 0.2130 0.6707 -0.6761 0.4501 -0.2751 0.0028 -0.0149 -0.2036 0.0095 55 N12 2py 0.1430 0.1109 -0.0321 -0.2783 0.6270 0.0594 -0.7695 0.0584 0.1697 0.0114 56 N12 2py -0.0362 -0.1144 0.2449 0.5397 -0.3914 -0.1305 0.6971 -0.2208 -0.2628 -0.0031 57 N12 2pz 0.0166 0.0255 0.8202 -0.1850 -0.2884 0.0708 0.7125 0.0535 -0.0839 0.0001 58 N12 2pz 0.1320 -0.0289 -0.6628 0.4757 0.3693 0.1721 -0.6615 -0.0384 -0.2591 -0.0749 59 N3 2py -0.0945 -0.0724 0.2157 -0.3158 -0.6622 -0.0843 -0.5335 0.0792 0.1595 0.0236 60 N3 2py 0.1404 0.0698 -0.3474 0.3972 0.5609 0.1929 0.5454 -0.1124 0.0275 -0.0111 61 N45 1s 0.0133 0.0002 0.0131 0.0023 0.0020 -0.0158 -0.0096 -0.0204 0.0033 -0.0015 62 N45 2px 0.0446 0.0162 0.0872 -0.0264 -0.2647 0.0724 -0.0582 -0.0203 0.0252 0.0464 63 N45 2px 0.0559 0.0440 -0.0759 0.2367 0.3558 -0.2461 -0.0446 -0.1322 0.1080 0.1401 64 N45 2py -0.8501 -0.0018 0.1178 0.1626 0.2058 0.0901 -0.0605 0.1042 -0.0845 0.0673 65 N45 2py 0.8932 -0.0357 -0.0194 -0.1666 -0.1913 -0.1574 -0.0385 -0.2785 0.0474 -0.0779 66 N45 2pz -0.7596 0.0085 0.2758 0.1624 0.0620 -0.0315 -0.1543 -0.0196 -0.0319 -0.0645 67 N45 2pz 0.5774 -0.0086 -0.4970 -0.0871 -0.0103 -0.1277 0.1595 0.1386 -0.2825 -0.0685 68 N6 2py -0.4080 0.0094 -0.0769 0.2857 -0.0363 -0.0101 -0.0328 0.0756 -0.0605 -0.0061 69 N6 2py 0.3519 0.0275 0.1062 -0.4515 -0.0557 0.1273 0.0727 -0.0322 -0.0752 -0.1616 Orbital 51 52 Energy 2.2409 2.2442 1 FE1 2py 0.0005 -0.0110 2 FE1 2py 0.0038 -0.0867 3 FE1 2py -0.0045 0.1000 4 FE1 2py 0.0047 0.1545 5 FE1 2py 0.0023 0.0333 6 FE1 3d2- -0.0002 0.0081 7 FE1 3d2- 0.0012 -0.0622 8 FE1 3d2- -0.0001 -0.1170 9 FE1 3d1- 0.0011 -0.0404 10 FE1 3d1- -0.0027 0.0473 11 FE1 3d1- 0.0026 -0.2458 12 FE1 4f3- -0.0062 -0.0003 13 FE1 4f2- 0.0001 -0.0102 14 FE1 4f1- 0.0000 -0.0053 15 FE2 2py -0.0008 -0.0183 16 FE2 2py -0.0062 -0.1475 17 FE2 2py 0.0081 0.1772 18 FE2 2py -0.0122 -0.0106 19 FE2 2py -0.0039 0.0130 20 FE2 3d2- -0.0007 0.0097 21 FE2 3d2- 0.0025 -0.0568 22 FE2 3d2- 0.0058 -0.1102 23 FE2 3d1- -0.0007 0.0264 24 FE2 3d1- 0.0013 -0.0228 25 FE2 3d1- -0.0066 0.1137 26 FE2 4f3- -0.0051 -0.0001 27 FE2 4f2- -0.0004 0.0113 28 FE2 4f1- 0.0001 -0.0067 29 H23 1s 0.0018 0.0232 30 H23 1s 0.0096 -0.3732 31 O1 2py 0.0094 0.0116 32 O1 2py 0.0017 -0.0545 33 O1 2py -0.1181 0.0956 34 O1 3d2- 0.5898 -0.4796 35 O1 3d1- 0.0390 -0.0038 36 O23 1s -0.0287 1.2790 37 O23 1s -0.0447 1.8823 38 O23 2px 0.0172 -0.0685 39 O23 2px 0.0015 0.1218 40 O23 2px -0.1978 -0.2424 41 O23 2py -0.0098 -0.0987 42 O23 2py 0.0030 0.1072 43 O23 2py 0.1227 -0.2197 44 O23 2pz 0.0002 -0.0151 45 O23 2pz 0.0024 0.0483 46 O23 2pz 0.0119 -0.0172 47 O23 3d2- -0.5632 -0.7001 48 O23 3d1- -0.0297 -0.0453 49 O23 3d0 0.0107 -0.7285 50 O23 3d1+ 0.0571 -0.0049 51 O23 3d2+ -0.9943 -0.1886 52 N12 1s 0.0000 -0.0011 53 N12 2px -0.0120 -0.0006 54 N12 2px 0.0370 0.0169 55 N12 2py 0.0073 -0.0235 56 N12 2py -0.0220 0.0416 57 N12 2pz 0.0007 -0.0345 58 N12 2pz -0.0024 0.1453 59 N3 2py -0.0071 -0.0114 60 N3 2py 0.0217 0.0065 61 N45 1s 0.0001 -0.0025 62 N45 2px -0.0154 -0.0105 63 N45 2px 0.0403 0.0213 64 N45 2py 0.0087 -0.0287 65 N45 2py -0.0246 0.0318 66 N45 2pz -0.0003 0.0407 67 N45 2pz 0.0031 -0.0936 68 N6 2py -0.0085 -0.0061 69 N6 2py 0.0253 -0.0006 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.072688 0.005284 3124 u2dudu dudu -0.390622 0.152585 3125 u2dudu uddu -0.225636 0.050912 3132 u2dudu duud -0.225748 0.050962 3133 u2dudu udud -0.130103 0.016927 3135 u2dudu uudd -0.183641 0.033724 3299 u2uddu dudu -0.225442 0.050824 3300 u2uddu uddu -0.130223 0.016958 3307 u2uddu duud -0.130287 0.016975 3308 u2uddu udud -0.075088 0.005638 3310 u2uddu uudd -0.105986 0.011233 3544 uud2du dudu 0.121602 0.014787 3545 uud2du uddu 0.070242 0.004934 3552 uud2du duud 0.070278 0.004939 3555 uud2du uudd 0.057166 0.003268 5133 u2duud dudu 0.225427 0.050817 5134 u2duud uddu 0.130220 0.016957 5135 u2duuu dddu 0.184584 0.034071 5144 u2duud duud 0.130279 0.016973 5145 u2duud udud 0.075606 0.005716 5146 u2duuu ddud 0.106617 0.011367 5149 u2duud uudd 0.106168 0.011272 5150 u2duuu dudd 0.150779 0.022734 5151 u2duuu uddd 0.116629 0.013602 5388 u2udud dudu 0.130578 0.017051 5389 u2udud uddu 0.075430 0.005690 5390 u2uduu dddu 0.106296 0.011299 5399 u2udud duud 0.075464 0.005695 5401 u2uduu ddud 0.061397 0.003770 5404 u2udud uudd 0.061497 0.003782 5405 u2uduu dudd 0.086860 0.007545 5406 u2uduu uddd 0.067170 0.004512 5745 uud2ud dudu -0.070737 0.005004 5747 uud2uu dddu -0.057320 0.003286 5949 u2uudd dudu 0.184190 0.033926 5950 u2uudd uddu 0.106412 0.011324 5951 u2uudu dddu 0.150602 0.022681 5960 u2uudd duud 0.106447 0.011331 5961 u2uudd udud 0.061455 0.003777 5962 u2uudu ddud 0.086873 0.007547 5965 u2uudd uudd 0.086641 0.007507 5966 u2uudu dudd 0.122991 0.015127 5967 u2uudu uddd 0.095071 0.009038 8344 ududu2 dudu -0.115967 0.013448 8345 ududu2 uddu -0.066980 0.004486 8355 ududu2 duud -0.067011 0.004490 8359 ududu2 uudd -0.054586 0.002980 8446 uuddu2 dudu 0.058424 0.003413 9211 uduud2 dudu -0.066948 0.004482 9466 uuudd2 dudu 0.051959 0.002700 11497 u2uuud dddu -0.116770 0.013635 11500 u2uuud ddud -0.067591 0.004568 11502 u2uuud dudd -0.095444 0.009110 11503 u2uuud uddd -0.073909 0.005462 11504 u2uuuu dddd -0.090662 0.008220 11785 uduuu2 dddu -0.054779 0.003001 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.23 0.71 Integral section 0.00 0.00 Orbital transfm. 16.21 16.70 3-part. density 1138.61 1138.82 Integral section 0.85 1.48 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 488 492 Cond nr: .23E+10 .22E+10 CPU sec: 1248.3 1180.6 2429.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .15E+08 .16E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .19E+06 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .44E+10 .35E+09 CPU sec: 1320.9 1170.0 2490.9 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .25E+08 .37E+07 CPU sec: 3.0 2.1 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .33E+07 .26E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.5 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2572.4 2353.0 4925.4 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916042 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.001986-0.050281-0.008465-0.168903-0.151066-0.067858-0.248822-0.754799-1.448207 0.010599 2 0.001927-0.050397-0.008572-0.168847-0.151283-0.068013-0.249214-0.755023-1.449421 0.002439 3 0.001919-0.050377-0.008578-0.168871-0.151247-0.068018-0.249217-0.754993-1.449382 0.000563 4 0.001922-0.050376-0.008577-0.168883-0.151251-0.068022-0.249216-0.754995-1.449398 0.000469 5 0.001921-0.050371-0.008579-0.168890-0.151244-0.068025-0.249217-0.754989-1.449393 0.000026 6 0.001921-0.050371-0.008579-0.168890-0.151244-0.068024-0.249217-0.754988-1.449391 0.000008 7 0.001921-0.050371-0.008578-0.168889-0.151244-0.068024-0.249217-0.754989-1.449391 0.000043 8 0.001921-0.050371-0.008579-0.168889-0.151244-0.068024-0.249217-0.754988-1.449391 0.000008 9 0.001921-0.050371-0.008579-0.168889-0.151244-0.068024-0.249217-0.754988-1.449391 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00047354 0.00144764 0.00192118 VJTIP 0.00006876 0.00006141 0.00013018 VJTIM -0.01470109 -0.03579975 -0.05050084 ATVX -0.00613579 -0.00244285 -0.00857865 AIVX -0.10038016 -0.06850929 -0.16888945 VJAIP -0.04253406 -0.03817007 -0.08070413 VJAIM -0.03648940 -0.03405039 -0.07053979 BVATP -0.00593329 -0.00056766 -0.00650095 BVATM -0.02182906 -0.03969443 -0.06152349 BJATP -0.08062339 -0.03669424 -0.11731763 BJATM -0.08387199 -0.04802721 -0.13189920 BJAIP -0.30886122 -0.18040898 -0.48927020 BJAIM -0.12677594 -0.13894209 -0.26571803 Summed: -0.82759309 -0.62179791 -1.44939100 Reference energy: -303.6148514842 E2 (Non-variational): -1.4493910016 Shift correction: -0.0253018686 E2 (Variational): -1.4746928702 Total energy: -305.0895443544 Residual norm: 0.0000000191 Reference weight: 0.73225 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0766030898 One Inactive Excited: -0.4161851074 Two Inactive Excited: -0.9566028044 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.36023948 -0.00006456 -0.00008375 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.35394498 -0.00006555 -0.00008332 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.32739277 0.00002298 0.00003111 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.30702965 -0.00001057 -0.00001507 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.29404095 -0.00000419 -0.00000445 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.28845402 -0.00000293 -0.00000421 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.27577907 -0.00003459 -0.00004396 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.26466922 -0.00000517 -0.00000836 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.26235293 0.00000947 0.00001392 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.25640343 0.00000502 0.00001091 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.24815872 -0.00001622 -0.00001958 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.24237202 -0.00001444 -0.00002171 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.24135896 -0.00002002 -0.00003535 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.23021466 -0.00000314 -0.00000451 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.22979043 -0.00001266 -0.00001778 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.22749276 -0.00001436 -0.00001684 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.22158695 0.00000470 0.00001136 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.21005292 0.00001271 0.00001769 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.20672361 -0.00006629 -0.00007166 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.18465034 0.00000048 0.00000024 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.18050548 -0.00001787 -0.00001733 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.08114395 -0.00001930 -0.00001146 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.07537294 -0.00000550 -0.00000365 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.06272639 0.00005725 0.00002480 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.05868944 -0.00000178 -0.00000375 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.05314058 0.00001605 0.00000509 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.05232249 0.00003694 0.00001452 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.04723801 0.00004090 0.00001407 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.04354037 -0.00011576 -0.00003540 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.04133383 0.00009471 0.00002736 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.04027247 0.00018334 0.00005143 0.00000001 VJTU 1 Mu1.0032 In1.007 -0.03839115 0.00007098 0.00001911 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.03519297 0.00000474 0.00000050 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.03502951 0.00000357 0.00000086 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.03383379 0.00003037 0.00000831 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.02898408 0.00004713 0.00001003 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.02696147 -0.00010106 -0.00001992 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.02592386 0.00001237 0.00000242 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.02428702 0.00000331 0.00000004 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.02118078 0.00001611 0.00000213 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.01844966 0.00001763 0.00000216 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.01553484 -0.00007638 -0.00000754 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.01422660 0.00002820 0.00000349 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.00922027 -0.00017782 -0.00001128 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.00704647 0.00002282 0.00000174 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.00640479 0.00010827 0.00000450 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.00540246 0.00024856 0.00000937 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.00107561 0.00016157 0.00000123 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.00005798 0.00008485 0.00000003 0.00000000 VJTU 1 Mu1.0050 In1.007 0.00413206 0.00004715 -0.00000129 0.00000000 VJTU 1 Mu1.0051 In1.007 0.00584559 -0.00017330 0.00000677 0.00000000 VJTU 1 Mu1.0052 In1.007 0.00727931 -0.00014415 0.00000702 0.00000000 VJTU 1 Mu1.0053 In1.007 0.00825171 -0.00000797 0.00000044 0.00000000 VJTU 1 Mu1.0054 In1.007 0.00943277 -0.00020779 0.00001345 0.00000000 VJTU 1 Mu1.0055 In1.007 0.01041791 0.00010878 -0.00000734 0.00000000 VJTU 1 Mu1.0056 In1.007 0.01110296 0.00013172 -0.00000971 0.00000000 VJTU 1 Mu1.0057 In1.007 0.01178308 -0.00010727 0.00000861 0.00000000 VJTU 1 Mu1.0058 In1.007 0.01286506 0.00039829 -0.00003396 -0.00000001 VJTU 1 Mu1.0059 In1.007 0.01349056 -0.00026535 0.00002416 -0.00000001 VJTU 1 Mu1.0060 In1.007 0.01497570 0.00000314 -0.00000049 0.00000000 VJTU 1 Mu1.0061 In1.007 0.01511388 -0.00032513 0.00003285 -0.00000001 VJTU 1 Mu1.0062 In1.007 0.01565364 -0.00056378 0.00005846 -0.00000003 VJTU 1 Mu1.0063 In1.007 0.01695660 -0.00026035 0.00002957 -0.00000001 VJTU 1 Mu1.0064 In1.007 0.01762751 -0.00061549 0.00007209 -0.00000004 VJTU 1 Mu1.0065 In1.007 0.01981816 -0.00015018 0.00001957 0.00000000 VJTU 1 Mu1.0066 In1.007 0.02063606 -0.00017396 0.00002425 0.00000000 VJTU 1 Mu1.0067 In1.007 0.02135990 0.00003259 -0.00000443 0.00000000 VJTU 1 Mu1.0068 In1.007 0.02256661 -0.00008643 0.00001307 0.00000000 VJTU 1 Mu1.0069 In1.007 0.02613329 0.00000293 0.00000033 0.00000000 VJTU 1 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0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.009 -0.29769443 -0.00069162 -0.00087544 0.00000061 VJTIP 2 Mu2.0018 In2.006 In1.009 -0.28370777 0.00017945 0.00022471 0.00000004 VJTIP 2 Mu2.0019 In2.006 In1.009 -0.26525760 -0.00032127 -0.00037424 0.00000012 VJTIP 2 Mu2.0020 In2.006 In1.009 -0.26427975 0.00035109 0.00042167 0.00000015 VJTIP 2 Mu2.0021 In2.006 In1.009 -0.25623459 -0.00032100 -0.00034574 0.00000011 VJTIP 2 Mu2.0022 In2.006 In1.009 -0.23314631 -0.00036425 -0.00046318 0.00000017 VJTIP 2 Mu2.0023 In2.006 In1.009 -0.21521399 0.00006674 0.00007507 0.00000001 VJTIP 2 Mu2.0024 In2.006 In1.009 -0.21203457 -0.00010930 -0.00009684 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.75222046 0.00003066 0.00001899 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.73887549 -0.00003878 -0.00003907 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.72515346 -0.00000359 -0.00000764 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.70574791 -0.00007277 -0.00006610 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.010 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0.00001844 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.011 -0.69780681 -0.00000013 0.00002752 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.011 -0.67868445 0.00000165 0.00010305 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.011 -0.66164406 0.00009863 0.00023576 0.00000002 VJTIP 2 Mu2.0010 In2.006 In1.011 -0.64401140 -0.00011112 -0.00040109 0.00000004 VJTIP 2 Mu2.0011 In2.006 In1.011 -0.63668137 0.00008352 0.00002683 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.011 -0.60319597 0.00004579 0.00007655 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.011 -0.46255873 0.00007886 0.00013425 0.00000001 VJTIP 2 Mu2.0014 In2.006 In1.011 -0.43111699 -0.00071059 -0.00086080 0.00000061 VJTIP 2 Mu2.0015 In2.006 In1.011 -0.40568487 -0.00031159 -0.00035499 0.00000011 VJTIP 2 Mu2.0016 In2.006 In1.011 -0.40187714 -0.00003802 -0.00005389 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.011 -0.38527106 -0.00157160 -0.00205852 0.00000324 VJTIP 2 Mu2.0018 In2.006 In1.011 -0.37128440 0.00014631 0.00012023 0.00000002 VJTIP 2 Mu2.0019 In2.006 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0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.012 -0.75272231 -0.00017194 -0.00020888 0.00000004 VJTIP 2 Mu2.0009 In2.006 In1.012 -0.73568191 -0.00024039 -0.00025280 0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.012 -0.71804926 0.00003808 0.00006738 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.012 -0.71071923 0.00001454 0.00001882 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 -0.67723383 0.00005153 0.00006027 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.012 -0.53659658 0.00009142 0.00011672 0.00000001 VJTIP 2 Mu2.0014 In2.006 In1.012 -0.50515484 -0.00061154 -0.00078801 0.00000048 VJTIP 2 Mu2.0015 In2.006 In1.012 -0.47972272 -0.00030590 -0.00042613 0.00000013 VJTIP 2 Mu2.0016 In2.006 In1.012 -0.47591499 -0.00010439 -0.00006564 0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.012 -0.45930891 -0.00122899 -0.00165444 0.00000203 VJTIP 2 Mu2.0018 In2.006 In1.012 -0.44532226 0.00024295 0.00030741 0.00000007 VJTIP 2 Mu2.0019 In2.006 In1.012 -0.42687208 0.00029919 0.00035363 0.00000011 VJTIP 2 Mu2.0020 In2.006 In1.012 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0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.008 -0.16124738 0.00005743 0.00005038 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.008 -0.14752535 0.00011327 0.00009487 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.008 -0.12811980 -0.00000404 -0.00000951 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.008 -0.12038611 -0.00007774 -0.00005842 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.008 -0.11572086 0.00002889 0.00001681 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.008 -0.11189087 0.00002159 0.00001594 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.008 -0.09276851 0.00003958 0.00001153 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.008 -0.07572812 -0.00003947 -0.00001999 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.008 -0.05809546 0.00006248 0.00002416 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.008 -0.05076543 -0.00006745 -0.00002455 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.008 -0.01728003 0.00003510 0.00000604 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.008 0.12335721 0.00004913 -0.00003114 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.008 0.15479895 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0.00007385 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.99550391 -0.00006769 -0.00006464 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.98215894 0.00020445 0.00023038 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.96843692 0.00030676 0.00031103 0.00000010 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.94903136 0.00015892 0.00015888 0.00000003 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.94129768 -0.00001455 0.00000392 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.93663242 0.00001436 0.00001001 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.93280243 0.00000511 0.00000706 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.91368008 0.00003096 0.00000506 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.89663968 0.00021092 0.00023756 0.00000005 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.87900703 0.00018862 0.00019210 0.00000004 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.87167700 0.00017539 0.00019257 0.00000003 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.83819160 0.00006617 0.00007030 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.016 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In1.009 In1.007 -0.05497286 0.00000556 0.00000204 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.09549427 -0.00001315 0.00001012 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.15906292 -0.00000007 0.00000701 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.17000611 -0.00002447 0.00004074 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.17695436 -0.00007295 0.00010644 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.20069981 -0.00001330 0.00001473 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.26958535 -0.00000752 0.00001166 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.13407774 -0.00001742 0.00000897 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.07848214 0.00001652 -0.00000140 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.07198499 -0.00018615 0.00007413 -0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.008 0.13555364 -0.00009957 0.00005028 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.14649683 -0.00000743 -0.00019428 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.15344508 -0.00019534 -0.00022094 0.00000004 VJTIM 1 Mu1.0007 In1.009 In1.008 0.17719053 -0.00000390 -0.00000794 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.24607607 -0.00001485 0.00001980 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.18985726 -0.00000716 -0.00000736 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.13426166 0.00001056 0.00000744 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.01620547 -0.00007634 0.00000780 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.07977412 -0.00003152 0.00002371 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.09071731 -0.00000878 0.00001276 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.007 0.09766556 -0.00010996 0.00008886 -0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.007 0.12141101 0.00002589 -0.00001295 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.007 0.19029655 0.00004496 -0.00003379 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.007 0.24728311 -0.00004254 0.00004142 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.21336654 -0.00001843 -0.00000330 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.15777094 0.00000975 -0.00000480 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.00730381 -0.00012754 -0.00000532 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.008 0.05626484 -0.00009149 0.00002958 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.008 0.06720803 -0.00005474 -0.00000621 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.008 0.07415628 -0.00031084 -0.00002106 0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.008 0.09790173 -0.00002444 0.00000399 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.008 0.16678727 -0.00000262 0.00000102 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.008 0.22377383 -0.00000281 0.00001811 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.76709482 0.00004040 0.00003862 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.71149922 0.00000144 0.00000254 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.56103210 0.00034042 0.00036053 0.00000012 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.49746344 0.00037100 0.00042774 0.00000016 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.48652025 0.00038300 0.00039244 0.00000015 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.47957200 0.00021932 0.00022692 0.00000005 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.45582655 -0.00002038 -0.00002201 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.38694101 -0.00002590 -0.00001955 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 -0.32995445 0.00008315 0.00009706 0.00000001 VJTIM 1 Mu1.0010 In1.010 In1.009 -0.23567711 0.00002543 0.00000352 0.00000000 VJTIM 1 Mu1.0011 In1.010 In1.009 -0.23481687 0.00001668 -0.00000110 0.00000000 VJTIM 1 Mu1.0012 In1.010 In1.009 -0.22777243 -0.00001183 0.00001449 0.00000000 VJTIM 1 Mu1.0013 In1.010 In1.009 -0.18747273 0.00012169 0.00009218 0.00000001 VJTIM 1 Mu1.0014 In1.010 In1.009 -0.18682315 0.00002640 -0.00000757 0.00000000 VJTIM 1 Mu1.0015 In1.010 In1.009 -0.17870341 -0.00004109 -0.00006764 0.00000000 VJTIM 1 Mu1.0016 In1.010 In1.009 -0.15991192 -0.00017313 -0.00015594 0.00000003 VJTIM 1 Mu1.0017 In1.010 In1.009 -0.15488994 -0.00018717 -0.00016262 0.00000003 VJTIM 1 Mu1.0018 In1.010 In1.009 -0.11664343 -0.00050351 -0.00033112 0.00000017 VJTIM 1 Mu1.0019 In1.010 In1.009 -0.10662700 0.00061084 0.00036883 0.00000023 VJTIM 1 Mu1.0020 In1.010 In1.009 0.14467812 -0.00001798 0.00002341 0.00000000 VJTIM 1 Mu1.0021 In1.010 In1.009 0.14801436 -0.00031362 0.00023835 -0.00000007 VJTIM 1 Mu1.0001 In1.011 In1.007 -0.19814509 -0.00000574 -0.00000781 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.007 -0.14254949 -0.00001494 -0.00001110 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.007 0.00791764 0.00023892 -0.00001153 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.007 0.07148630 0.00003298 -0.00002420 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.007 0.08242948 -0.00017388 0.00009064 -0.00000002 VJTIM 1 Mu1.0006 In1.011 In1.007 0.08937773 -0.00005445 -0.00001617 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.11312318 -0.00000842 0.00000097 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.007 0.18200872 -0.00002894 0.00001761 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.007 0.23899528 0.00002371 -0.00002017 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 -0.22165437 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0.00000001 VJTIM 1 Mu1.0018 In1.011 In1.009 -0.12493125 -0.00045261 -0.00032182 0.00000015 VJTIM 1 Mu1.0019 In1.011 In1.009 -0.11491483 -0.00010033 -0.00007118 0.00000001 VJTIM 1 Mu1.0020 In1.011 In1.009 0.13639029 0.00068669 -0.00050760 -0.00000035 VJTIM 1 Mu1.0021 In1.011 In1.009 0.13972653 0.00057024 -0.00042716 -0.00000024 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.85467145 -0.00007320 -0.00004562 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.79907585 0.00003076 0.00001208 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.64860872 -0.00097604 -0.00094031 0.00000092 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.58504007 -0.00026766 -0.00028800 0.00000008 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.57409688 -0.00052710 -0.00045966 0.00000024 VJTIM 1 Mu1.0006 In1.011 In1.010 -0.56714863 -0.00069270 -0.00053034 0.00000037 VJTIM 1 Mu1.0007 In1.011 In1.010 -0.54340318 -0.00002410 -0.00002108 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.47451764 0.00006506 0.00004833 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 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In1.008 0.28457945 0.00006693 -0.00005951 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.008 0.29269919 -0.00041839 0.00043046 -0.00000018 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.84942050 0.00003065 0.00002330 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.79382491 0.00004394 0.00004057 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.64335778 0.00003263 0.00003291 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.57978912 0.00056573 0.00057686 0.00000033 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.56884594 0.00060640 0.00061267 0.00000037 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.56189768 -0.00020871 -0.00024770 0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.53815223 -0.00004548 -0.00005494 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.46926670 -0.00002593 -0.00003096 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.41228014 0.00009244 0.00011226 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.31800280 0.00002685 0.00000230 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.31714255 0.00002371 -0.00000280 0.00000000 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0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.55684332 -0.00001928 -0.00001191 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.49985677 -0.00012243 -0.00014921 0.00000002 VJTIM 1 Mu1.0010 In1.012 In1.011 -0.40557943 0.00002969 0.00005460 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.011 -0.40471918 -0.00004989 -0.00007000 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.011 -0.39767474 -0.00007419 -0.00006415 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.011 -0.35737504 -0.00024510 -0.00026704 0.00000007 VJTIM 1 Mu1.0014 In1.012 In1.011 -0.35672546 -0.00011638 -0.00011830 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.011 -0.34860572 0.00048910 0.00056190 0.00000027 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.32981424 -0.00015292 -0.00020483 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.32479225 0.00020926 0.00028889 0.00000006 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.28654574 -0.00080657 -0.00090860 0.00000073 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.27652931 -0.00070902 -0.00080002 0.00000057 VJTIM 1 Mu1.0020 In1.012 In1.011 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0.00000193 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.22746422 0.00002400 -0.00001961 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.008 0.23450866 -0.00010901 0.00010570 -0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.008 0.27480835 -0.00006738 0.00007360 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.008 0.27545793 -0.00010816 0.00010378 -0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.008 0.28357767 -0.00027316 0.00025973 -0.00000007 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.85854202 -0.00008431 -0.00012547 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.80294642 0.00009719 0.00012074 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.65247930 -0.00001115 -0.00002623 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.58891064 -0.00084828 -0.00094872 0.00000080 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.57796745 -0.00020147 -0.00042219 0.00000009 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.57101920 -0.00168506 -0.00221742 0.00000374 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.54727375 -0.00007174 -0.00007757 0.00000001 VJTIM 1 Mu1.0008 In1.013 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In1.013 In1.011 -0.67648727 -0.00035220 -0.00034711 0.00000012 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.66554408 -0.00007378 -0.00025697 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.65859583 0.00154360 0.00159155 0.00000246 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.63485038 0.00004790 0.00005899 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.56596484 0.00002824 0.00002968 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.50897828 -0.00031175 -0.00037412 0.00000012 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41470094 -0.00007752 -0.00008433 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.41384070 0.00001658 -0.00000666 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.40679625 0.00005647 0.00008662 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.36649656 -0.00000801 0.00006684 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.36584698 0.00013170 0.00018185 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.35772724 -0.00024743 -0.00020565 0.00000005 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.33893575 0.00012448 0.00020499 0.00000003 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.33391377 0.00026677 0.00035457 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29566725 0.00073621 0.00085610 0.00000063 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28565083 -0.00102745 -0.00120400 0.00000124 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.03434571 0.00003428 0.00000595 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.03100947 0.00254286 0.00044962 0.00000114 VJTIM 1 Mu1.0001 In1.013 In1.012 -1.02015650 0.00002242 0.00000200 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.96456090 -0.00002502 -0.00001922 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.81409378 0.00029124 0.00021381 0.00000006 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.75052512 0.00029276 0.00035687 0.00000010 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.73958194 0.00015000 0.00003724 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.73263368 0.00054898 0.00050694 0.00000028 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70888823 0.00002734 0.00002612 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.64000270 0.00004669 0.00005968 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58301614 -0.00007887 -0.00008257 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48873880 -0.00003509 -0.00005169 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48787855 0.00017567 0.00015255 0.00000003 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.48083411 0.00028836 0.00024164 0.00000007 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44053441 -0.00017248 -0.00018541 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43988484 -0.00002093 -0.00000334 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43176509 0.00027603 0.00027633 0.00000008 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.41297361 0.00010836 0.00010168 0.00000001 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.40795162 -0.00002963 -0.00002164 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.36970511 -0.00032023 -0.00037738 0.00000012 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.35968868 -0.00026729 -0.00032044 0.00000009 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.10838356 0.00054074 0.00032870 0.00000018 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.10504732 0.00047203 0.00028827 0.00000014 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.31405240 -0.00003178 -0.00003615 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.25845680 -0.00003095 -0.00002733 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.10798967 0.00037217 0.00022144 0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.04442101 0.00031905 0.00007712 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.03347783 -0.00049122 -0.00010132 0.00000005 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.02652958 0.00022261 0.00003489 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.007 -0.00278413 0.00001143 0.00000028 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.06610141 0.00006292 -0.00002308 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12308797 0.00000037 -0.00001276 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.21736531 0.00002418 -0.00002621 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.21822556 0.00006494 -0.00006059 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22527000 0.00013611 -0.00013928 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26556970 0.00017431 -0.00017067 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26621927 -0.00028691 0.00029142 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27433901 0.00013016 -0.00012157 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29313050 0.00026972 -0.00028065 -0.00000008 VJTIM 1 Mu1.0017 In1.014 In1.007 0.29815249 -0.00021593 0.00021125 -0.00000005 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.33756168 -0.00001144 0.00000532 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.28196608 -0.00004738 -0.00000868 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.13149895 0.00006449 0.00002750 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.06793029 0.00020729 0.00004966 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.05698711 -0.00033620 0.00007633 -0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.05003886 0.00022690 -0.00002441 -0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.02629341 0.00002726 0.00000364 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.04259213 -0.00000174 0.00000288 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.09957869 0.00006017 -0.00001497 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19385603 0.00003777 -0.00004648 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19471628 0.00002114 -0.00001344 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20176072 -0.00002449 0.00005681 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24206042 0.00002808 -0.00000588 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24270999 -0.00013315 0.00012717 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25082973 -0.00020583 0.00019701 -0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.008 0.26962122 0.00013645 -0.00011112 -0.00000002 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27464321 0.00007136 -0.00002903 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.89128996 0.00010521 0.00007112 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.83569436 0.00009063 0.00009787 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.68522723 -0.00238057 -0.00229421 0.00000546 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.62165858 -0.00084340 -0.00085035 0.00000072 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.61071539 0.00129700 0.00132939 0.00000172 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.60376714 -0.00044655 -0.00053262 0.00000024 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.58002169 -0.00000940 0.00000294 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.51113615 -0.00009236 -0.00007977 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.45414959 -0.00000134 0.00000281 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.35987225 -0.00009988 -0.00008208 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.35901201 0.00001132 -0.00008222 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.35196757 -0.00011262 -0.00022457 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.31166787 -0.00019972 -0.00019444 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.31101829 0.00038298 0.00044082 0.00000017 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.30289855 -0.00019293 -0.00023211 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.28410706 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In1.014 In1.010 -0.59042495 -0.00002301 0.00000226 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.53343839 0.00003128 0.00004303 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.43916105 -0.00015366 -0.00017709 0.00000003 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.43830081 0.00008786 0.00007718 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.43125636 -0.00012579 -0.00021283 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.39095667 -0.00017248 -0.00020234 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.39030709 0.00021790 0.00026012 0.00000006 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38218735 -0.00029895 -0.00035765 0.00000011 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36339586 0.00001490 0.00001330 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35837388 0.00002775 0.00003632 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32012736 -0.00012057 -0.00013573 0.00000002 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31011094 -0.00021262 -0.00025785 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.05880582 0.00014696 0.00004315 0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.05546958 -0.00038877 -0.00013079 0.00000005 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.97886659 0.00002847 0.00000619 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.92327099 0.00012847 0.00002521 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.77280386 -0.00093200 -0.00078125 0.00000073 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.70923521 -0.00032507 -0.00027631 0.00000009 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.69829202 0.00098337 0.00048445 0.00000048 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.69134377 -0.00078901 -0.00048473 0.00000038 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.66759832 -0.00007951 -0.00009099 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.59871278 0.00000331 -0.00002209 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54172622 -0.00027951 -0.00029298 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44744888 -0.00020884 -0.00022793 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44658863 0.00009821 0.00003033 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 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Mu1.0004 In1.014 In1.012 -0.78327306 0.00100235 0.00084667 0.00000085 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.77232987 -0.00094937 -0.00080581 0.00000077 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.76538162 0.00119754 0.00099103 0.00000119 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.74163617 0.00001768 0.00001944 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.67275063 0.00007676 0.00008949 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.61576408 -0.00011283 -0.00010081 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.52148674 -0.00028718 -0.00029150 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.52062649 0.00031498 0.00031086 0.00000010 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51358205 0.00019540 0.00016936 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47328235 -0.00022312 -0.00022715 0.00000005 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47263277 0.00020078 0.00023112 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46451303 -0.00001723 -0.00004694 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44572155 0.00033293 0.00035779 0.00000012 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.44069956 -0.00032686 -0.00036396 0.00000012 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40245305 -0.00006447 -0.00005371 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39243662 -0.00034730 -0.00041042 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.14113150 0.00032267 0.00023144 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.13779526 0.00055404 0.00039280 0.00000022 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.06202596 0.00003061 0.00004931 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -1.00643036 -0.00004531 0.00004939 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.85596323 0.00058699 0.00042499 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.79239458 -0.00078537 -0.00074554 0.00000059 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.78145139 0.00011343 0.00049035 0.00000006 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.77450314 0.00032171 0.00005894 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.75075769 0.00002115 0.00004258 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 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VJTIM 1 Mu1.0021 In1.014 In1.013 -0.14691678 -0.00125927 -0.00096157 0.00000121 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.32899845 0.00000684 0.00000700 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.27340285 0.00000193 0.00000052 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.12293572 -0.00015609 -0.00010291 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.05936706 -0.00027134 -0.00008777 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.04842388 0.00008148 0.00002726 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.04147563 -0.00002909 -0.00001084 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.01773018 0.00001920 0.00000159 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.05115536 -0.00000265 0.00000092 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.10814192 -0.00003007 0.00001999 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20241926 -0.00000859 0.00000816 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20327951 0.00001040 -0.00001006 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21032395 -0.00006399 0.00006100 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25062365 -0.00005414 0.00006964 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25127322 0.00014037 -0.00012407 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.25939296 0.00000109 0.00000127 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.27818445 -0.00001122 0.00001019 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28320644 0.00018139 -0.00017929 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.35250773 0.00000629 0.00001302 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.29691213 0.00000923 -0.00001671 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.14644500 0.00005762 0.00006315 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.08287634 -0.00012048 -0.00002914 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.07193316 0.00006412 -0.00005220 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.06498491 -0.00027447 0.00000965 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.04123946 -0.00003536 -0.00000559 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.02764608 -0.00005383 0.00000867 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08463264 0.00004005 -0.00001948 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.17890998 -0.00007889 0.00006727 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.17977023 -0.00004001 0.00004645 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.18681467 -0.00016709 0.00015844 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.22711437 0.00024788 -0.00022810 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.22776394 0.00014818 -0.00013943 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.23588368 -0.00051834 0.00049200 -0.00000026 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25467517 -0.00012101 0.00010974 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.25969716 -0.00007398 0.00005169 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.008 0.29794367 0.00013755 -0.00012289 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.90623601 -0.00003321 -0.00003680 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.85064041 -0.00000905 -0.00000544 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.70017328 0.00105249 0.00100056 0.00000105 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.63660463 0.00070086 0.00069143 0.00000048 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.62566144 -0.00023278 -0.00026828 0.00000006 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.61871319 -0.00001529 -0.00002785 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.59496774 -0.00003460 -0.00003422 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.52608220 0.00001230 0.00002355 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46909564 0.00006249 0.00007359 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.37481830 0.00006058 0.00004781 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.37395806 -0.00001060 0.00000400 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36691361 0.00001712 0.00005810 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32661392 0.00008041 0.00012085 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32596434 -0.00017299 -0.00019841 0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31784460 0.00007292 0.00004077 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29905311 0.00007298 0.00006871 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29403113 -0.00034496 -0.00035782 0.00000012 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25578461 -0.00053710 -0.00060820 0.00000033 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24576819 0.00061254 0.00069062 0.00000042 VJTIM 1 Mu1.0020 In1.015 In1.009 0.00553693 -0.00026883 0.00000823 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00887317 -0.00031090 0.00001474 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.98552481 -0.00001815 -0.00001892 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.92992921 0.00005655 0.00004443 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.77946208 0.00061394 0.00057548 0.00000035 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.71589343 -0.00021180 -0.00018004 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.70495024 0.00021379 0.00019495 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.69800199 -0.00059771 -0.00054440 0.00000033 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.67425654 -0.00002876 -0.00002598 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.60537100 -0.00002211 -0.00002033 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54838444 0.00003840 0.00003547 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45410710 0.00008476 0.00008274 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45324685 0.00001348 0.00000976 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44620241 0.00009276 0.00010176 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40590272 0.00030155 0.00034176 0.00000010 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40525314 -0.00006333 -0.00005286 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39713340 -0.00021999 -0.00022836 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37834191 -0.00009849 -0.00011536 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37331992 -0.00007931 -0.00009742 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33507341 0.00011749 0.00013679 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32505699 0.00026970 0.00031687 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.07375187 -0.00066501 -0.00027184 0.00000018 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.07041563 -0.00010455 -0.00004077 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.99381264 0.00000117 -0.00000235 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.93821704 -0.00006724 -0.00002892 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.78774991 0.00048823 0.00034239 0.00000017 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.72418125 0.00030271 0.00024154 0.00000007 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.71323807 -0.00023561 -0.00007833 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.70628982 0.00089788 0.00064630 0.00000058 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.68254437 0.00005230 0.00004187 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.61365883 0.00008234 0.00009450 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55667227 -0.00010860 -0.00012155 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.46239493 0.00011186 0.00013545 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.46153468 -0.00015179 -0.00010841 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45449024 -0.00023769 -0.00020050 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41419054 -0.00067673 -0.00067018 0.00000045 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41354097 -0.00018457 -0.00022197 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40542123 0.00100313 0.00104020 0.00000104 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38662974 0.00022595 0.00023026 0.00000005 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.38160775 0.00011817 0.00013941 0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34336124 -0.00030805 -0.00035288 0.00000011 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33334482 -0.00041131 -0.00047785 0.00000020 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08203970 0.00090318 0.00044851 0.00000041 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.07870346 0.00043580 0.00021122 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.06785049 -0.00000721 -0.00001196 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -1.01225489 0.00003848 0.00002495 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.86178777 0.00081282 0.00063509 0.00000052 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.79821911 -0.00060335 -0.00050519 0.00000030 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.78727592 0.00023578 0.00019975 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.78032767 -0.00031921 -0.00024869 0.00000008 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.75658222 0.00001449 0.00001322 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.68769668 0.00000345 0.00000726 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.63071012 -0.00006695 -0.00008301 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53643278 0.00012543 0.00012852 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53557254 -0.00015757 -0.00012919 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52852810 -0.00009244 -0.00009480 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48822840 0.00005898 0.00007917 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48757882 0.00001444 0.00001164 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47945908 0.00017888 0.00019104 0.00000003 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.46066759 -0.00001318 -0.00003755 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45564561 0.00030742 0.00030027 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41739909 0.00045959 0.00055613 0.00000026 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40738267 -0.00030233 -0.00039261 0.00000012 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.15607755 -0.00029723 -0.00019884 0.00000006 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15274131 0.00052494 0.00040898 0.00000021 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.07697201 0.00003539 0.00001282 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.02137641 -0.00001322 -0.00004136 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.87090928 -0.00013904 -0.00007970 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.80734063 0.00038159 0.00033203 0.00000013 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.79639744 -0.00008447 -0.00021143 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.78944919 -0.00002429 0.00010268 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.76570374 -0.00003881 -0.00002877 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.69681820 -0.00012317 -0.00012571 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63983164 0.00002367 0.00000716 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54555430 0.00002701 0.00001782 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54469405 -0.00032630 -0.00035543 0.00000012 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53764961 -0.00036897 -0.00034235 0.00000013 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49734992 0.00053169 0.00056882 0.00000030 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49670034 0.00006293 0.00003393 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48858060 -0.00072082 -0.00067980 0.00000049 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46978911 -0.00009449 -0.00007259 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46476712 0.00010598 0.00009491 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42652061 -0.00031473 -0.00039273 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41650419 -0.00000800 -0.00004881 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.16519907 -0.00056480 -0.00050298 0.00000028 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16186283 0.00023310 0.00015101 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.10971995 0.00003404 0.00001765 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.05412435 0.00003496 -0.00000371 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.90365722 0.00062450 0.00037245 0.00000023 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.84008856 -0.00033658 -0.00027434 0.00000009 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.82914538 0.00022539 0.00017310 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.82219713 -0.00038762 -0.00029394 0.00000011 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.79845168 -0.00004309 -0.00003329 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.72956614 -0.00009617 -0.00010032 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.67257958 0.00001141 0.00000504 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57830224 0.00032655 0.00031036 0.00000010 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57744199 -0.00063461 -0.00059357 0.00000038 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.57039755 -0.00063479 -0.00060143 0.00000038 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.53009785 0.00055087 0.00061400 0.00000034 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52944828 -0.00037359 -0.00042766 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.52132854 -0.00027655 -0.00019339 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.50253705 -0.00013448 -0.00013020 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49751506 0.00005176 0.00007397 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45926855 0.00022470 0.00026553 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44925213 0.00013435 0.00017449 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.19794701 -0.00067515 -0.00061095 0.00000041 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.19461077 0.00026374 0.00021288 0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.36128202 -0.00001670 -0.00001591 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.30568642 0.00001217 0.00001225 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.15521929 -0.00015462 -0.00013120 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.09165063 -0.00027596 -0.00013886 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.08070745 -0.00006949 -0.00003685 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.07375920 -0.00024448 -0.00012250 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.05001374 0.00001849 0.00000304 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.01887179 0.00003159 -0.00000244 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.07585835 -0.00006844 0.00002729 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17013569 -0.00002904 0.00001701 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17099594 -0.00000603 0.00000934 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.17804038 -0.00006926 0.00006293 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.21834008 -0.00002776 0.00002301 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.21898965 0.00014523 -0.00013379 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.22710939 0.00004023 -0.00004925 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.24590088 0.00018937 -0.00018482 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25092287 0.00024198 -0.00021688 -0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.007 0.28916938 0.00043674 -0.00048035 -0.00000021 VJTIM 1 Mu1.0019 In1.016 In1.007 0.29918581 -0.00033343 0.00036983 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.38479130 -0.00004892 -0.00003031 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.32919570 0.00003235 0.00000151 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.17872857 -0.00020731 -0.00017191 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.11515991 -0.00010244 -0.00002100 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.10421673 -0.00012961 -0.00002103 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.09726848 -0.00040667 0.00013349 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.07352302 -0.00001638 0.00000316 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 -0.00463749 0.00007012 0.00000211 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05234907 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In1.016 In1.009 -0.73245685 0.00091270 0.00085762 0.00000078 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.66888819 0.00078147 0.00076457 0.00000060 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.65794501 0.00024913 0.00020697 0.00000005 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.65099676 0.00065162 0.00060210 0.00000039 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.62725131 -0.00002299 -0.00001824 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.55836577 -0.00003290 -0.00002005 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.50137921 0.00011531 0.00013318 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.40710187 0.00002125 0.00000805 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40624162 -0.00000795 -0.00001198 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39919718 0.00006974 0.00010510 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35889748 0.00017623 0.00022460 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35824791 -0.00013041 -0.00017817 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.35012817 -0.00001144 -0.00009350 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.33133668 -0.00020707 -0.00028449 0.00000006 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.32631469 -0.00051627 -0.00053834 0.00000028 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28806818 -0.00085856 -0.00098576 0.00000085 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27805176 0.00057731 0.00066149 0.00000038 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.02674664 0.00004269 0.00000549 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02341040 -0.00078763 -0.00010088 0.00000008 VJTIM 1 Mu1.0001 In1.016 In1.010 -1.01780838 -0.00007015 -0.00005816 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.96221278 0.00008297 0.00006863 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.81174565 0.00009094 0.00007539 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.74817699 -0.00002882 0.00000662 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.73723381 -0.00003416 -0.00003509 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.73028556 -0.00101811 -0.00097110 0.00000099 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.70654011 -0.00004509 -0.00005360 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.63765457 0.00002087 0.00001600 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.58066801 0.00002279 0.00002001 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48639067 0.00006122 0.00004015 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48553042 -0.00005263 -0.00006361 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47848598 0.00009005 0.00009245 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43818628 -0.00018433 -0.00016238 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43753671 -0.00005736 -0.00006016 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42941697 0.00033480 0.00030258 0.00000010 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.41062548 -0.00003654 -0.00004185 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40560349 -0.00019784 -0.00021660 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36735698 -0.00010713 -0.00013029 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35734056 0.00043637 0.00053408 0.00000023 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.10603544 0.00051179 0.00030989 0.00000016 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.10269920 -0.00007769 0.00001001 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.02609621 0.00016794 0.00008801 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.97050061 -0.00010704 -0.00006152 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.82003348 0.00206395 0.00182630 0.00000377 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.75646482 0.00046355 0.00036018 0.00000017 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.74552164 0.00083623 0.00063717 0.00000053 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.73857339 0.00172053 0.00116622 0.00000201 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.71482793 0.00005676 0.00005176 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.64594240 -0.00019271 -0.00016700 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58895584 0.00023224 0.00022211 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.49467850 0.00009621 0.00012101 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.49381825 -0.00013184 -0.00014556 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48677381 -0.00028311 -0.00029713 0.00000008 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44647411 0.00084551 0.00093775 0.00000079 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44582454 -0.00023652 -0.00026813 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43770480 -0.00107865 -0.00117810 0.00000127 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41891331 -0.00042100 -0.00050513 0.00000021 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.41389132 0.00028707 0.00031199 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37564481 -0.00072564 -0.00084580 0.00000061 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36562839 -0.00017711 -0.00024179 0.00000004 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.11432327 -0.00117884 -0.00078131 0.00000092 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11098703 -0.00169693 -0.00108341 0.00000184 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.10013406 -0.00001328 -0.00001274 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.04453846 0.00006287 0.00004063 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.89407133 0.00058909 0.00043993 0.00000026 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.83050268 -0.00026971 -0.00024589 0.00000007 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.81955949 0.00035798 0.00027177 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.81261124 -0.00054883 -0.00045291 0.00000025 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.78886579 0.00001760 0.00000779 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.71998025 0.00002261 0.00002790 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.66299369 0.00004683 0.00002565 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56871635 0.00005523 0.00004583 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56785610 -0.00018308 -0.00014505 0.00000003 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.56081166 -0.00000634 -0.00000654 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.52051197 -0.00010538 -0.00006996 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51986239 -0.00001421 -0.00001501 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.51174265 0.00020623 0.00018315 0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.49295116 0.00011531 0.00012280 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48792918 0.00039183 0.00037413 0.00000015 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44968266 0.00016253 0.00019963 0.00000003 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43966624 0.00025270 0.00028030 0.00000007 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.18836112 0.00058781 0.00052356 0.00000031 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.18502488 -0.00018148 -0.00008680 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.10925558 -0.00009914 -0.00002361 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.05365998 0.00008676 0.00001720 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.90319285 -0.00073495 -0.00053648 0.00000039 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.83962419 -0.00002695 -0.00003908 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.82868101 -0.00011969 -0.00000684 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.82173276 -0.00063335 -0.00019552 0.00000012 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.79798731 -0.00000890 -0.00001228 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.72910177 0.00016532 0.00011268 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.67211521 -0.00016590 -0.00015830 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57783787 -0.00011982 -0.00011206 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57697762 0.00051688 0.00048942 0.00000025 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56993318 0.00102154 0.00108131 0.00000110 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52963348 -0.00058521 -0.00061259 0.00000036 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52898391 0.00009161 0.00008274 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.52086417 0.00085316 0.00097797 0.00000083 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.50207268 0.00014194 0.00017240 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49705069 0.00013543 0.00011494 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45880418 0.00012530 0.00012675 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44878776 0.00063239 0.00071898 0.00000045 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.19748264 0.00065365 0.00066098 0.00000043 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.19414640 0.00194098 0.00178404 0.00000346 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.14200352 -0.00010324 -0.00007618 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.08640792 0.00017067 0.00007176 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.93594079 0.00379119 0.00298383 0.00001131 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.87237213 -0.00090775 -0.00070831 0.00000064 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.86142895 0.00092925 0.00066244 0.00000062 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.85448070 -0.00128854 -0.00097074 0.00000125 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.83073524 -0.00000715 -0.00001981 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.76184971 0.00008672 0.00004472 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.70486315 -0.00018484 -0.00015321 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.61058581 0.00017452 0.00016001 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60972556 0.00019885 0.00026933 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.60268112 0.00077595 0.00087487 0.00000068 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.56238142 -0.00039017 -0.00023527 0.00000009 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.56173185 -0.00023071 -0.00027937 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.55361211 0.00086249 0.00093160 0.00000080 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.53482062 -0.00010411 -0.00008308 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52979863 0.00030303 0.00031246 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.49155212 0.00013274 0.00014004 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.48153570 0.00005013 0.00009966 0.00000000 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23023058 0.00026290 0.00031664 0.00000008 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.22689434 0.00187956 0.00180554 0.00000339 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.15694957 0.00001755 0.00002750 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.10135397 -0.00002316 -0.00001281 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 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VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54976667 0.00019595 0.00019885 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.54474468 -0.00018715 -0.00017079 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.50649817 -0.00035565 -0.00040750 0.00000014 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.49648174 0.00035122 0.00042566 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24517663 0.00124989 0.00134940 0.00000169 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24184039 0.00080978 0.00091969 0.00000074 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.37325153 -0.00002245 -0.00002326 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.31765593 -0.00001922 -0.00002073 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.16718880 0.00015911 0.00012799 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.10362014 -0.00000257 -0.00000559 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.09267696 -0.00037095 -0.00020937 0.00000008 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.08572870 0.00000872 -0.00001034 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.06198325 0.00001601 0.00000380 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.00690228 0.00003275 -0.00000088 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06388884 -0.00004739 0.00001655 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.15816618 0.00004770 -0.00003530 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.15902643 -0.00002252 0.00001360 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.16607087 -0.00001019 0.00000867 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.20637057 0.00018965 -0.00016405 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.20702014 -0.00002807 0.00002561 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.21513989 -0.00010776 0.00010772 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23393137 0.00026927 -0.00024619 -0.00000007 VJTIM 1 Mu1.0017 In1.017 In1.007 0.23895336 0.00006425 -0.00006130 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.27719987 0.00041554 -0.00045263 -0.00000019 VJTIM 1 Mu1.0019 In1.017 In1.007 0.28721630 -0.00034519 0.00035771 -0.00000012 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.39676080 -0.00004522 -0.00001957 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.34116521 -0.00000055 0.00000974 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.19069808 -0.00011760 -0.00012034 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.12712942 0.00004566 0.00003220 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.11618624 -0.00032002 0.00012220 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.10923798 -0.00020370 0.00002436 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.08549253 -0.00001238 0.00000082 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.01660700 0.00005959 0.00000664 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04037956 -0.00000134 -0.00000067 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.13465690 -0.00000129 -0.00000111 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.13551715 -0.00001436 -0.00000252 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14256159 0.00000474 -0.00001916 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18286129 -0.00013462 0.00013806 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18351086 -0.00001266 0.00001457 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19163061 0.00014413 -0.00016931 -0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21042209 0.00019293 -0.00015908 -0.00000003 VJTIM 1 Mu1.0017 In1.017 In1.008 0.21544408 -0.00016309 0.00014099 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25369059 0.00024279 -0.00023777 -0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26370702 0.00029148 -0.00023438 -0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.95048909 0.00008760 0.00009920 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.89489349 0.00005344 0.00002753 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.74442636 -0.00115887 -0.00107388 0.00000124 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.68085770 0.00002970 0.00004793 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.66991452 0.00104270 0.00108388 0.00000113 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.66296627 0.00005945 0.00012860 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.63922082 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In1.017 In1.009 -0.03871615 0.00077925 0.00016493 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.03537991 0.00004075 0.00000763 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.02977789 -0.00004948 -0.00001970 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.97418229 -0.00000722 -0.00001545 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.82371516 -0.00105260 -0.00092708 0.00000098 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.76014650 0.00018306 0.00018787 0.00000003 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.74920332 -0.00051755 -0.00040830 0.00000021 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.74225507 -0.00025636 -0.00019465 0.00000005 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71850961 -0.00002990 -0.00003138 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.64962408 0.00003795 0.00000684 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59263752 -0.00000695 0.00000829 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49836018 -0.00008838 -0.00010448 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49749993 0.00004736 0.00003839 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.49045549 0.00000207 0.00002057 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.45015579 -0.00032060 -0.00037842 0.00000012 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44950622 0.00007010 0.00008306 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.44138648 0.00023510 0.00033436 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.42259499 0.00006777 0.00008829 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41757300 -0.00019053 -0.00021994 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37932649 -0.00013080 -0.00015535 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36931006 0.00041158 0.00049367 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.11800495 0.00046330 0.00027577 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.11466871 0.00019704 0.00011300 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.03806572 0.00014945 0.00007918 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.98247012 -0.00001244 0.00000505 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.83200299 0.00095937 0.00087676 0.00000084 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.76843433 0.00012532 0.00009140 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.75749115 0.00124758 0.00078721 0.00000098 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.75054289 0.00091556 0.00062868 0.00000058 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.72679744 0.00003851 0.00003649 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.65791191 -0.00017186 -0.00014263 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.60092535 0.00009446 0.00008172 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50664801 -0.00009720 -0.00007405 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50578776 0.00001690 -0.00000473 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49874332 -0.00001667 -0.00003797 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45844362 0.00059574 0.00064383 0.00000038 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45779405 0.00006224 0.00007529 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44967430 -0.00072075 -0.00083793 0.00000060 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.43088282 -0.00052206 -0.00057598 0.00000030 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42586083 0.00026539 0.00031217 0.00000008 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38761432 -0.00065618 -0.00078499 0.00000052 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37759789 -0.00058481 -0.00071653 0.00000042 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.12629277 -0.00024591 -0.00023865 0.00000006 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.12295654 -0.00074354 -0.00049475 0.00000037 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.11210357 0.00000336 0.00001918 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.05650797 -0.00004359 -0.00003426 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.90604084 -0.00091069 -0.00069610 0.00000063 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.84247218 0.00038917 0.00029346 0.00000011 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.83152900 -0.00043141 -0.00034604 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.82458075 0.00028432 0.00024569 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.80083530 0.00002527 0.00002182 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.73194976 0.00002301 0.00000039 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67496320 0.00003288 0.00004260 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.58068586 -0.00016237 -0.00012223 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57982561 0.00004975 0.00004973 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.57278117 0.00006986 0.00005850 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.53248147 0.00017206 0.00014709 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.53183190 0.00004943 0.00006355 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.52371216 -0.00032988 -0.00029005 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.50492067 0.00034738 0.00034306 0.00000012 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49989868 -0.00000185 0.00000356 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.46165217 0.00003187 0.00005618 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.45163575 -0.00025736 -0.00030507 0.00000008 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20033063 -0.00019667 -0.00024561 0.00000005 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.19699439 -0.00058979 -0.00056245 0.00000033 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.12122509 -0.00006401 0.00001032 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.06562949 0.00003364 0.00003747 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.91516236 -0.00018840 -0.00015065 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.85159370 -0.00047132 -0.00043482 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.84065052 -0.00012509 0.00025038 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.83370227 -0.00027480 -0.00013663 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80995681 0.00006004 0.00004088 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.74107128 0.00005620 0.00003938 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68408472 0.00006524 0.00006507 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58980738 0.00011292 0.00009918 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58894713 0.00026035 0.00033158 0.00000009 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.58190269 0.00035697 0.00037727 0.00000013 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.54160299 -0.00046773 -0.00058379 0.00000027 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.54095342 -0.00010155 -0.00011143 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.53283367 0.00081723 0.00092396 0.00000076 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.51404219 -0.00014682 -0.00011058 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50902020 0.00022339 0.00021215 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.47077369 0.00023427 0.00025514 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.46075726 -0.00035921 -0.00035288 0.00000013 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.20945215 0.00005985 0.00013784 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.20611591 -0.00118265 -0.00101119 0.00000120 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.15397303 -0.00006976 -0.00002982 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.09837743 0.00010250 0.00010431 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.94791030 0.00292134 0.00227606 0.00000665 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.88434164 -0.00060535 -0.00047936 0.00000029 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.87339846 0.00058762 0.00052820 0.00000031 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.86645020 -0.00094588 -0.00076642 0.00000072 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.84270475 0.00003777 0.00002954 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.77381922 0.00003393 0.00002218 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71683266 0.00025053 0.00021371 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.62255532 0.00021408 0.00016004 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.62169507 0.00021353 0.00029286 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.61465063 0.00042531 0.00043050 0.00000018 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.57435093 0.00006169 -0.00012086 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.57370136 -0.00015234 -0.00014915 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.56558161 0.00016630 0.00013674 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54679013 -0.00005361 -0.00007980 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.54176814 0.00010090 0.00010301 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.50352163 0.00008097 0.00008453 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.49350520 0.00039446 0.00041425 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24220008 -0.00045668 -0.00045063 0.00000021 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.23886385 -0.00235288 -0.00225852 0.00000531 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.16891907 0.00004947 0.00004176 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.11332348 -0.00005608 -0.00005052 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.96285635 -0.00155662 -0.00114178 0.00000178 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.89928769 0.00049743 0.00038252 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.88834451 -0.00023627 -0.00020475 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.88139625 0.00040571 0.00032660 0.00000013 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.85765080 -0.00003256 -0.00002001 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.78876527 -0.00009041 -0.00009248 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.73177871 0.00002468 0.00004257 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.63750137 -0.00022400 -0.00016864 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63664112 0.00004722 -0.00000829 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62959668 -0.00009117 -0.00009490 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58929698 0.00037280 0.00031251 0.00000012 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58864741 0.00010901 0.00012729 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.58052766 -0.00081696 -0.00070138 0.00000057 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.56173618 -0.00009826 -0.00005848 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.55671419 -0.00014531 -0.00013377 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51846768 -0.00037034 -0.00041839 0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50845125 0.00004693 0.00006786 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.25714613 -0.00054643 -0.00066191 0.00000036 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25380990 0.00010934 -0.00001690 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.20120264 0.00000075 0.00004214 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.14560704 -0.00007581 -0.00006509 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.99513992 -0.00289315 -0.00222640 0.00000644 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.93157126 0.00050688 0.00037697 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.92062807 -0.00067756 -0.00043799 0.00000030 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.91367982 0.00076753 0.00066674 0.00000051 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.88993437 0.00000590 -0.00000141 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.82104883 0.00016837 0.00010260 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.76406227 -0.00030339 -0.00023883 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.66978493 -0.00025870 -0.00021017 0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.66892469 0.00001122 0.00000388 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.66188025 -0.00023572 -0.00017143 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.62158055 -0.00094145 -0.00098844 0.00000093 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.62093097 0.00017515 0.00018912 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.61281123 0.00111943 0.00120173 0.00000135 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.59401974 0.00052244 0.00050774 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.58899776 -0.00027193 -0.00024014 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.55075125 -0.00009740 -0.00009915 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.54073482 -0.00034285 -0.00033421 0.00000011 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.28942970 0.00176649 0.00194782 0.00000344 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28609346 0.00206893 0.00224906 0.00000465 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.19144821 -0.00000736 -0.00000883 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.13585261 0.00000017 0.00000282 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.01461452 -0.00001484 0.00000099 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.07818317 -0.00043990 0.00019862 -0.00000009 VJTIM 1 Mu1.0005 In2.004 In2.003 0.08912636 -0.00009632 0.00004638 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 0.09607461 -0.00007989 0.00004184 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.11982006 -0.00001291 0.00001529 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.18870560 -0.00003347 0.00005351 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24569216 0.00001704 -0.00002512 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.26124849 0.00001285 0.00001030 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.20565289 0.00000289 0.00000471 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.05518576 0.00001687 0.00000455 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.00838290 0.00056414 -0.00002990 -0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.003 0.01932608 0.00013304 -0.00001417 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.02627433 0.00009342 -0.00001447 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05001979 0.00000187 0.00000265 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.11890532 0.00000734 0.00001416 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17589188 -0.00000195 -0.00000472 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.27016922 0.00001344 -0.00001784 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27102947 0.00001310 -0.00001912 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27807391 0.00004004 -0.00003569 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.88362853 -0.00001171 -0.00000774 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.82803293 0.00002250 0.00002254 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.67756580 -0.00019371 -0.00019564 0.00000004 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.61399714 -0.00380050 -0.00378465 0.00001438 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.60305396 0.00005892 0.00007203 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.59610571 -0.00032345 -0.00034573 0.00000011 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.57236026 0.00003091 0.00002437 0.00000000 VJTIM 1 Mu1.0008 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0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.006 -1.06637724 0.00005655 0.00004038 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.91591011 0.00040909 0.00028706 0.00000012 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.85234145 -0.00288440 -0.00245304 0.00000708 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.84139827 0.00056034 0.00045111 0.00000025 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.83445001 -0.00030526 -0.00029076 0.00000009 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.81070456 0.00004276 0.00003526 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.74181903 0.00003005 0.00003280 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.68483247 0.00006231 0.00005481 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 -0.59055513 -0.00001723 -0.00008169 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 -0.58969488 -0.00033501 -0.00030867 0.00000010 VJTIM 1 Mu1.0012 In2.008 In2.006 -0.58265044 -0.00018137 -0.00012367 0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.54235074 0.00001514 0.00001322 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.006 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VJTIM 1 Mu1.0006 In2.008 In2.007 -0.85047514 0.00013528 0.00012178 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.82672969 -0.00002429 -0.00001661 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.75784415 -0.00002615 -0.00000118 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.70085759 -0.00002187 -0.00002644 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.60658025 0.00011352 0.00019679 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.60572001 0.00021563 0.00020146 0.00000004 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.59867557 0.00000904 0.00002874 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.55837587 0.00004648 0.00002107 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.55772629 0.00001604 -0.00029632 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.54960655 -0.00000749 -0.00002959 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.53081506 -0.00006280 -0.00012117 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.52579308 -0.00004396 -0.00004260 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.48754656 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0.00000048 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.74243337 0.00162078 0.00149209 0.00000242 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.73149019 -0.00127921 -0.00113070 0.00000145 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.72454193 0.00083744 0.00076259 0.00000064 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.70079648 -0.00000752 -0.00000907 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.63191095 0.00007800 0.00005027 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.57492439 -0.00000455 0.00000799 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.48064705 0.00017129 0.00018627 0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.47978680 -0.00024313 -0.00023887 0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.47274236 -0.00025009 -0.00022994 0.00000006 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.43244266 0.00041174 0.00046694 0.00000019 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.43179309 -0.00064595 -0.00073979 0.00000048 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.42367334 0.00023673 0.00027366 0.00000006 VJTIM 1 Mu1.0016 In2.009 In2.004 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VJTIM 1 Mu1.0008 In2.009 In2.005 -0.70171122 -0.00001077 -0.00004195 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64472466 0.00000256 0.00000937 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55044732 -0.00013495 -0.00010204 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.54958708 0.00012711 0.00010567 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.54254263 0.00004234 0.00003750 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.50224294 -0.00003373 -0.00003733 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.50159336 0.00005151 0.00006120 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.49347362 -0.00000307 -0.00000024 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47468213 -0.00010015 -0.00011638 0.00000001 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46966015 0.00012650 0.00013659 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.43141363 0.00001339 0.00001068 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42139721 0.00002035 0.00002062 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.17009209 0.00009274 0.00007191 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.16675585 0.00007731 0.00005933 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.13844256 -0.00004893 -0.00003302 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.08284696 -0.00018706 -0.00013087 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.93237983 -0.00172287 -0.00124264 0.00000214 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.86881118 0.00198721 0.00165008 0.00000328 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.85786799 -0.00155565 -0.00124747 0.00000194 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.85091974 0.00114806 0.00095969 0.00000110 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.82717429 -0.00003527 -0.00003487 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.75828875 0.00011792 0.00008337 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.70130219 -0.00015473 -0.00013082 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.60702485 -0.00064583 -0.00066385 0.00000043 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.60616461 0.00069018 0.00065597 0.00000045 VJTIM 1 Mu1.0012 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0.00000019 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.88483630 0.00007300 0.00004298 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.87389312 -0.00003709 -0.00003171 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.86694487 0.00000650 0.00000193 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.84319942 0.00000433 0.00001046 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.77431388 -0.00000252 0.00000752 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.71732732 0.00002746 0.00002378 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.62304998 0.00027193 0.00024556 0.00000007 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.62218973 -0.00024754 -0.00021104 0.00000005 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.61514529 -0.00005433 -0.00006126 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.57484559 0.00012594 0.00013510 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.57419602 -0.00024060 -0.00026449 0.00000006 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.56607628 0.00014446 0.00014842 0.00000002 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.54728479 0.00003617 0.00003420 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.54226280 -0.00002045 -0.00002164 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.50401629 0.00000189 -0.00000171 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49399987 -0.00000943 -0.00001131 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.24269475 -0.00033778 -0.00031124 0.00000011 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.23935851 -0.00031451 -0.00029174 0.00000009 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.19383153 -0.00000849 -0.00000573 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.13823593 -0.00003041 -0.00001922 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.98776880 -0.00009672 -0.00008500 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.92420015 0.00041789 0.00033008 0.00000014 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.91325696 -0.00029214 -0.00022447 0.00000007 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.90630871 0.00020476 0.00016434 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.88256326 -0.00000351 -0.00000394 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.81367772 0.00002226 0.00001675 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.75669116 -0.00001315 -0.00000966 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.66241382 -0.00013899 -0.00008289 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.66155358 0.00008708 0.00006928 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.65450913 -0.00005973 -0.00002028 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.61420944 0.00009654 0.00009777 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.61355986 -0.00013743 -0.00012451 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.60544012 0.00003035 0.00003409 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58664863 0.00014267 0.00013395 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.58162665 -0.00018317 -0.00017210 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.54338013 -0.00003150 -0.00002017 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53336371 -0.00003830 -0.00003742 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28205859 -0.00000134 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In1.009 0.14789242 -0.00065771 0.00057470 -0.00000038 VJTIM 2 Mu2.0007 In2.003 In1.009 0.15227303 0.00013061 -0.00011894 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.22224858 -0.00013882 0.00015181 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26006665 -0.00000518 0.00000569 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.16782808 0.00000247 0.00000483 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.14262011 0.00002267 0.00001638 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.00832651 -0.00009403 -0.00000518 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.00124815 0.00012364 0.00000102 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.06153536 -0.00032587 0.00013139 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.06860362 -0.00058896 0.00025605 -0.00000015 VJTIM 2 Mu2.0007 In2.003 In1.010 0.07298423 0.00020296 -0.00010209 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14295978 0.00021755 -0.00019959 -0.00000004 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18077785 -0.00001674 0.00001374 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.24013030 0.00000366 0.00000398 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.17611591 -0.00001432 -0.00001417 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.15090794 -0.00000627 -0.00000195 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.01661434 -0.00002483 -0.00000238 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.00953597 0.00003594 0.00000193 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.05324753 -0.00103503 0.00034293 -0.00000035 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06031579 0.00020904 -0.00009111 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.06469640 -0.00009570 0.00004777 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.13467195 -0.00010909 0.00015411 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.011 0.17249003 0.00000436 -0.00000665 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.011 0.23184247 0.00006769 -0.00007573 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.25015376 -0.00001249 -0.00001395 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.22494579 0.00001634 0.00000844 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.09065219 0.00002396 0.00001036 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.08357383 -0.00001858 -0.00000489 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 -0.02079032 -0.00048939 -0.00005171 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.012 -0.01372206 -0.00066006 -0.00005253 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.012 -0.00934146 0.00002061 -0.00000126 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.06063410 0.00014815 -0.00005867 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.09845217 -0.00000972 0.00000392 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15780461 0.00005164 -0.00003820 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24096404 0.00019395 -0.00017471 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24246412 -0.00010258 0.00009428 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24804681 0.00008325 -0.00007704 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.28981824 0.00029086 -0.00028800 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29010187 -0.00003405 0.00003180 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29687358 -0.00024571 0.00025987 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.25927528 -0.00002188 -0.00002737 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.23406731 0.00000648 -0.00000074 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.09977371 0.00005876 0.00003932 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.09269535 0.00010994 0.00005970 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.02991184 0.00015988 0.00001776 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.02284358 0.00016712 0.00002145 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.01846297 -0.00027599 -0.00003481 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.013 0.05151258 0.00023470 -0.00008690 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08933066 0.00001426 -0.00000608 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14868310 -0.00012251 0.00010425 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23184253 -0.00007064 0.00005263 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23334260 0.00012356 -0.00010567 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.23892530 -0.00007304 0.00006951 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28069672 -0.00015108 0.00013932 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28098035 0.00010820 -0.00010740 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28775206 0.00028383 -0.00027746 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.29202322 -0.00001763 -0.00002193 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.26681525 0.00003874 0.00005677 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.13252165 -0.00012112 -0.00008361 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.12544328 0.00000747 -0.00000095 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.06265978 -0.00175472 -0.00063686 0.00000112 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.05559152 0.00103978 0.00035061 0.00000036 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.05121091 -0.00020086 -0.00005024 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.01876464 0.00012640 -0.00001731 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.014 0.05658272 0.00003050 -0.00001122 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11593516 -0.00007991 0.00005104 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.19909459 0.00023699 -0.00021040 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20059466 0.00009811 -0.00008957 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.20617736 -0.00005164 0.00005980 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.24794878 0.00033467 -0.00030590 -0.00000010 VJTIM 2 Mu2.0015 In2.003 In1.014 0.24823241 0.00023561 -0.00022109 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25500412 0.00010631 -0.00009760 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27009417 0.00017149 -0.00019829 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28083466 -0.00020217 0.00020190 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.30696926 0.00000413 0.00000512 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.28176130 -0.00000525 -0.00001291 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.14746770 0.00008943 0.00006781 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.14038933 -0.00005123 -0.00003560 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.07760583 0.00052314 0.00026065 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.07053757 -0.00066686 -0.00025354 0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.06615696 0.00013717 0.00004226 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.00381859 -0.00001504 0.00000038 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04163667 0.00001085 -0.00000288 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10098911 0.00004762 -0.00002331 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18414854 0.00007011 -0.00005564 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.18564861 -0.00010872 0.00009555 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19123131 0.00010859 -0.00009532 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23300273 0.00029954 -0.00027805 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23328636 -0.00009117 0.00008787 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24005807 -0.00046571 0.00042878 -0.00000020 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25514812 -0.00016455 0.00016627 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.26588861 0.00000521 0.00000049 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.33925283 0.00000136 0.00000109 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.31404487 0.00001180 0.00000633 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.17975127 -0.00009221 -0.00009332 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.17267290 0.00017790 0.00017114 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.10988939 -0.00032608 -0.00022003 0.00000007 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.10282113 -0.00154221 -0.00094928 0.00000146 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.09844053 0.00015997 0.00007335 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.02846497 0.00019982 0.00003775 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.00935310 -0.00002815 0.00000141 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.06870554 -0.00001422 0.00001239 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15186497 -0.00004210 0.00003360 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15336504 -0.00003726 0.00002767 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.15894774 0.00001843 -0.00002175 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20071916 -0.00027757 0.00024233 -0.00000007 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20100279 -0.00011036 0.00009482 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.20777450 0.00029695 -0.00027863 -0.00000008 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22286456 -0.00030333 0.00027772 -0.00000008 VJTIM 2 Mu2.0018 In2.003 In1.016 0.23360505 -0.00013848 0.00013653 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27066819 0.00030399 -0.00029054 -0.00000009 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28256108 0.00029025 -0.00030122 -0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.35122234 -0.00001464 -0.00001539 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.32601437 0.00001910 0.00001083 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.19172078 -0.00015827 -0.00015240 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.18464241 0.00013730 0.00013331 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.12185890 -0.00150134 -0.00101557 0.00000152 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.11479064 -0.00042291 -0.00030068 0.00000013 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.11041004 -0.00001443 -0.00000928 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.04043448 0.00019334 0.00005041 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 -0.00261641 -0.00004269 -0.00000068 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.05673603 0.00006443 -0.00002043 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.13989546 0.00007559 -0.00005941 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14139554 -0.00001020 0.00000365 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.14697823 -0.00004984 0.00003393 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.18874965 0.00005959 -0.00002803 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.18903328 -0.00004855 0.00004807 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.19580499 0.00021497 -0.00020035 -0.00000004 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21089505 -0.00002429 0.00002897 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22163554 -0.00022300 0.00020075 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.25869868 0.00018360 -0.00023097 -0.00000004 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27059157 0.00024957 -0.00026399 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.13368176 0.00000641 0.00000574 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.10847379 -0.00001882 -0.00000985 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.02581981 -0.00013075 0.00002035 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.03289817 0.00018259 -0.00003727 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.09568168 -0.00036467 0.00021782 -0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.007 0.10274994 -0.00031038 0.00018798 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.007 0.10713055 0.00000301 0.00000827 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.17710610 -0.00020755 0.00027207 -0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21492417 -0.00000591 0.00000492 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27427661 0.00001031 -0.00002619 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.15719104 -0.00000492 -0.00000237 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.13198307 -0.00004419 0.00001941 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.00231053 0.00000721 0.00000003 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.00938889 -0.00002619 0.00000206 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.07217240 -0.00022766 0.00012787 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.07924066 0.00028313 -0.00012581 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.008 0.08362127 -0.00024624 -0.00005393 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 0.15359682 -0.00039588 -0.00060444 0.00000024 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19141489 0.00002079 -0.00001452 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25076733 0.00009352 -0.00009721 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.71091932 -0.00001466 -0.00000891 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.68571135 0.00007298 0.00008774 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.55141775 0.00070060 0.00073848 0.00000052 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.54433939 -0.00098351 -0.00107651 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.48155588 0.00236171 0.00266076 0.00000628 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.47448762 0.00273911 0.00311017 0.00000852 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.47010702 -0.00015487 -0.00018522 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.40013146 0.00045479 0.00062846 0.00000029 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36231339 0.00001835 0.00002018 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.30296095 0.00003181 0.00005003 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21980152 -0.00000028 -0.00002634 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21830144 0.00001411 0.00001065 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.21271875 0.00001936 -0.00000942 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.17094733 0.00018803 0.00020010 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.17066370 0.00006745 0.00007561 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16389199 -0.00035769 -0.00033518 0.00000012 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14880193 -0.00000946 -0.00001485 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13806144 -0.00001628 -0.00002393 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.10099830 0.00006769 0.00005298 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08910540 0.00003943 0.00001776 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.11429055 -0.00000146 -0.00000095 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.16178722 0.00042432 -0.00038022 -0.00000016 VJTIM 2 Mu2.0023 In2.004 In1.009 0.16320709 0.00053653 -0.00047603 -0.00000026 VJTIM 2 Mu2.0024 In2.004 In1.009 0.21064651 -0.00013974 0.00012523 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.79020812 -0.00002226 -0.00001051 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.76500015 -0.00007544 -0.00004407 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.63070655 0.00036387 0.00036036 0.00000013 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.62362819 -0.00076836 -0.00077314 0.00000059 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.56084468 0.00128942 0.00138614 0.00000179 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.55377642 0.00272124 0.00297364 0.00000809 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.54939582 -0.00076891 -0.00082100 0.00000063 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47942026 -0.00094043 -0.00090078 0.00000085 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44160219 0.00003506 0.00005139 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38224975 0.00000443 0.00003048 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29909032 0.00003350 0.00001177 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29759024 -0.00002271 0.00000034 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29200755 0.00003061 0.00002055 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.25023613 0.00008615 0.00007042 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24995249 0.00007552 0.00008317 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24318079 -0.00019020 -0.00021477 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22809073 0.00018655 0.00017753 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21735024 0.00015445 0.00014454 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.18028710 -0.00057925 -0.00052090 0.00000030 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16839420 -0.00029011 -0.00027322 0.00000008 VJTIM 2 Mu2.0021 In2.004 In1.010 0.03500176 -0.00008307 0.00001842 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.08249842 0.00009055 -0.00004818 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.010 0.08391829 -0.00034747 0.00014658 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.13135772 0.00093537 -0.00070209 -0.00000066 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.79849595 0.00001986 0.00000594 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.77328798 0.00001769 -0.00008782 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.63899438 0.00071306 0.00069618 0.00000050 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.63191602 0.00018497 0.00019792 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.56913251 0.00379551 0.00407701 0.00001547 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.56206425 -0.00129989 -0.00143063 0.00000186 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.55768365 0.00039180 0.00017656 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48770809 0.00051952 -0.00038928 -0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44989002 -0.00004853 -0.00006411 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.39053758 -0.00024603 -0.00030013 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30737815 0.00003653 0.00000084 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30587807 0.00003903 0.00003718 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.30029538 0.00003943 0.00005339 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25852395 -0.00008876 -0.00008433 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25824032 -0.00008288 -0.00002043 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.25146861 0.00005560 0.00010073 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23637856 -0.00008288 -0.00008906 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22563807 0.00017252 0.00019611 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18857492 0.00022039 0.00027253 0.00000006 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17668203 -0.00066471 -0.00053874 0.00000036 VJTIM 2 Mu2.0021 In2.004 In1.011 0.02671393 0.00026484 -0.00004572 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.07421060 -0.00090415 0.00035089 -0.00000032 VJTIM 2 Mu2.0023 In2.004 In1.011 0.07563046 0.00033572 -0.00015364 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.011 0.12306989 -0.00332442 0.00234885 -0.00000781 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.87253380 -0.00000774 -0.00000022 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.84732584 -0.00004191 -0.00001054 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.71303224 0.00032585 0.00029778 0.00000010 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.70595387 -0.00050552 -0.00047979 0.00000024 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.64317036 0.00230129 0.00213710 0.00000492 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.63610210 0.00271847 0.00268390 0.00000730 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.63172150 -0.00046705 -0.00036211 0.00000017 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.56174594 -0.00049877 -0.00044139 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52392787 -0.00001388 -0.00001131 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46457543 -0.00012859 -0.00012939 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.38141600 0.00005376 0.00003544 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37991592 -0.00001401 0.00001097 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37433323 0.00005525 0.00006921 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.33256181 -0.00039254 -0.00041857 0.00000016 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.33227818 0.00004554 0.00004545 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32550647 0.00032994 0.00037270 0.00000012 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.31041641 0.00013785 0.00019035 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29967592 0.00018424 0.00024439 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26261278 -0.00079995 -0.00086059 0.00000069 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.25071989 -0.00076080 -0.00081378 0.00000062 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.04732393 -0.00003861 -0.00000997 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.00017274 -0.00071710 0.00000074 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.012 0.00159261 -0.00080955 0.00000763 -0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04903203 0.00000829 -0.00000171 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.88165532 0.00009548 0.00008687 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.85644735 -0.00006049 0.00011076 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.72215375 -0.00013234 -0.00010996 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.71507539 -0.00036588 -0.00035114 0.00000013 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.65229188 -0.00106317 -0.00094994 0.00000101 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.64522362 -0.00061531 -0.00065992 0.00000041 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.64084302 0.00070483 0.00103167 0.00000073 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.57086746 -0.00101428 -0.00016364 0.00000017 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53304939 0.00005860 0.00007870 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47369695 0.00032956 0.00040313 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.39053752 -0.00001340 -0.00001366 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38903744 0.00003113 -0.00001848 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38345475 -0.00001414 -0.00000593 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.34168332 -0.00001931 0.00000060 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.34139969 -0.00003338 -0.00012548 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33462799 -0.00031538 -0.00040671 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31953793 -0.00004505 0.00002502 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30879744 -0.00002034 -0.00004015 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27173429 0.00031176 0.00022841 0.00000007 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25984140 0.00028998 0.00033054 0.00000010 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.05644544 -0.00034394 -0.00009282 0.00000003 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.00894878 0.00061802 0.00003000 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.00752891 0.00227731 0.00009857 0.00000022 VJTIM 2 Mu2.0024 In2.004 In1.013 0.03991052 0.00235228 -0.00058149 -0.00000137 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.91440326 0.00005342 0.00004914 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.88919529 -0.00014381 -0.00007418 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.75490169 0.00175887 0.00149966 0.00000264 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.74782333 0.00042512 0.00038968 0.00000017 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.68503982 0.00708556 0.00670065 0.00004748 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.67797156 -0.00403362 -0.00399833 0.00001613 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.67359096 0.00046033 0.00044489 0.00000020 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.60361540 -0.00045848 -0.00035692 0.00000016 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56579733 -0.00000778 0.00000447 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50644489 0.00027308 0.00026261 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.42328546 0.00008680 0.00002444 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.42178538 0.00009501 -0.00000130 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41620269 0.00019958 0.00024016 0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37443126 -0.00053131 -0.00051900 0.00000028 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37414763 -0.00041414 -0.00048600 0.00000020 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36737592 -0.00004565 -0.00008661 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.35228587 -0.00044670 -0.00027212 0.00000012 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.34154538 0.00038428 0.00040977 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30448223 -0.00044204 -0.00057789 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.29258934 -0.00003270 -0.00011581 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.08919338 0.00000539 0.00004740 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04169671 -0.00070655 -0.00017396 0.00000012 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04027685 0.00282930 0.00064291 0.00000182 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00716258 0.00144086 -0.00006275 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.92934931 -0.00003485 -0.00002623 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.90414134 0.00003854 0.00006498 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.76984774 -0.00067152 -0.00060030 0.00000040 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.76276938 -0.00032579 -0.00024879 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.69998587 -0.00220036 -0.00223326 0.00000491 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.69291761 0.00257295 0.00232973 0.00000599 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.68853700 -0.00046503 -0.00040120 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.61856145 0.00010876 0.00013479 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.58074338 -0.00005227 -0.00005870 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.52139094 -0.00015242 -0.00016127 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43823151 0.00006881 0.00007612 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43673143 -0.00006072 -0.00000727 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.43114874 0.00004683 0.00003486 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38937731 -0.00053642 -0.00055414 0.00000030 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38909368 0.00012197 0.00011631 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.38232197 0.00100839 0.00102218 0.00000103 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36723192 0.00034037 0.00028822 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35649143 -0.00004220 -0.00003786 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31942828 -0.00035366 -0.00050932 0.00000018 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30753539 -0.00054897 -0.00062789 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.10413943 0.00001526 -0.00000777 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.05664276 -0.00080756 -0.00028638 0.00000023 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.05522290 -0.00237640 -0.00075022 0.00000178 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.00778347 0.00095752 0.00004329 0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.96163288 -0.00002955 -0.00001069 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.93642491 0.00000215 0.00006816 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.80213131 0.00036974 0.00037312 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.79505295 -0.00150818 -0.00139231 0.00000210 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.73226944 0.00192811 0.00183723 0.00000354 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.72520118 0.00691387 0.00673018 0.00004653 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.72082057 -0.00090671 -0.00075081 0.00000068 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.65084502 -0.00072507 -0.00050168 0.00000036 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.61302694 0.00008701 0.00011051 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.55367450 0.00005733 0.00009666 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.47051507 -0.00003561 -0.00003788 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46901500 -0.00006381 -0.00002642 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.46343230 -0.00011040 -0.00014062 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.42166088 0.00090684 0.00095455 0.00000087 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.42137725 0.00038547 0.00033573 0.00000013 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.41460554 -0.00108587 -0.00122136 0.00000133 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39951549 0.00049374 0.00051355 0.00000025 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38877500 0.00014933 0.00021134 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.35171185 -0.00050920 -0.00080103 0.00000041 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33981896 -0.00080586 -0.00092464 0.00000075 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13642300 0.00004383 0.00001574 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.08892633 0.00123250 0.00061308 0.00000076 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.08750647 0.00014346 0.00014782 0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04006704 0.00218534 0.00049530 0.00000108 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.97360238 0.00001623 0.00001431 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.94839442 -0.00009650 -0.00013678 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.81410082 0.00158278 0.00134774 0.00000213 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.80702245 -0.00081541 -0.00074707 0.00000061 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.74423895 0.00677581 0.00625667 0.00004239 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.73717068 0.00219145 0.00212798 0.00000466 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.73279008 -0.00033139 -0.00032111 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.66281452 -0.00081406 -0.00087691 0.00000071 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.62499645 0.00006002 0.00005599 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.56564401 -0.00018401 -0.00015650 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.48248458 0.00008307 0.00000428 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.48098451 0.00002346 0.00003466 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.47540181 0.00010425 0.00009647 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.43363039 0.00023288 0.00028261 0.00000007 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.43334676 -0.00008056 0.00003969 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.42657505 -0.00075050 -0.00078373 0.00000059 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.41148499 0.00000256 0.00001543 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.40074450 0.00048122 0.00051661 0.00000025 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.36368136 -0.00076374 -0.00060650 0.00000046 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.35178847 -0.00049741 -0.00060329 0.00000030 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.14839251 -0.00004055 -0.00001875 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10089584 -0.00013478 0.00002312 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.09947598 0.00076024 0.00042545 0.00000032 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05203655 -0.00301075 -0.00088728 0.00000267 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.20348203 0.00000923 0.00000590 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.17827407 -0.00002516 -0.00001999 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.04398047 0.00009047 0.00002406 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.03690210 -0.00012374 -0.00002778 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.02588140 -0.00019476 0.00002206 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03294967 -0.00042969 0.00008256 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.03733027 -0.00003909 0.00001322 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.10730583 -0.00028301 0.00023493 -0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14512390 -0.00000034 0.00000013 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20447634 0.00000178 -0.00000106 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28763577 -0.00005209 0.00005750 0.00000000 VJTIM 2 Mu2.0012 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0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26562656 -0.00005365 0.00005462 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.27120926 0.00005160 -0.00004715 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.78071960 -0.00001557 -0.00001137 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.75551163 0.00007826 0.00008780 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.62121803 -0.00024439 -0.00024065 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.61413967 0.00035470 0.00035960 0.00000013 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.55135616 0.00205225 0.00201221 0.00000413 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.54428790 0.00322371 0.00341104 0.00001100 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.53990729 0.00013765 0.00017203 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.46993174 0.00050493 0.00067037 0.00000034 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43211366 -0.00000924 -0.00001469 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37276122 -0.00000855 -0.00000857 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.28960179 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0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36180782 -0.00008488 -0.00009968 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32003640 0.00000743 0.00001633 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.31975277 -0.00005286 -0.00007976 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31298106 0.00003126 0.00004875 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.29789101 -0.00010396 -0.00013153 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.28715052 -0.00002043 -0.00001765 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25008737 0.00006525 0.00005294 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.23819448 0.00005503 0.00006447 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.03479852 0.00001271 0.00000300 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.01269815 -0.00035549 0.00002672 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.010 0.01411801 -0.00005209 0.00000399 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.06155744 -0.00014887 0.00005330 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.011 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VJTIM 2 Mu2.0014 In2.005 In1.011 -0.32832423 -0.00000142 0.00001582 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.32804060 0.00007915 0.00009897 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32126889 0.00010667 0.00011181 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30617883 0.00002325 0.00004547 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29543834 -0.00016674 -0.00017510 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.25837520 -0.00008460 0.00010764 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24648231 0.00009442 0.00010630 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.04308635 -0.00013574 -0.00003340 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 0.00441032 0.00086902 -0.00002385 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.011 0.00583018 -0.00019660 0.00000587 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.05326961 0.00051291 -0.00015715 -0.00000008 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.94233408 -0.00000095 -0.00002037 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.91712611 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In2.005 In1.012 -0.40207845 -0.00003313 -0.00005005 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39530674 -0.00002773 -0.00002803 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38021669 -0.00015509 -0.00019446 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.36947620 -0.00018503 -0.00021635 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33241305 0.00001660 0.00003737 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32052016 0.00004166 0.00005326 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.11712420 0.00001305 0.00000785 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.06962753 0.00000122 0.00000636 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.06820767 0.00004924 0.00002354 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.02076824 -0.00001887 -0.00000230 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.95145559 -0.00001359 -0.00008645 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.92624763 -0.00011865 0.00005018 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.79195403 0.00044057 0.00029773 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.78487566 0.00060172 0.00049360 0.00000030 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.72209216 -0.00057654 -0.00058460 0.00000034 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.71502390 0.00102706 0.00108423 0.00000111 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.71064329 -0.00049213 -0.00072264 0.00000036 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.64066774 -0.00141415 -0.00042029 0.00000059 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60284966 -0.00007627 -0.00008003 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54349722 -0.00004948 -0.00005605 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46033779 -0.00000873 -0.00001286 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.45883772 0.00001959 0.00003071 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45325502 -0.00007542 -0.00008870 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41148360 0.00002857 0.00001086 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41119997 -0.00006907 -0.00008520 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 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In2.005 In1.015 -0.76271788 0.00192291 0.00156619 0.00000301 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.75833728 -0.00010276 -0.00014217 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.68836172 0.00013667 0.00016439 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.65054365 -0.00000780 -0.00000876 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59119121 0.00001733 0.00001935 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50803178 -0.00010810 -0.00008854 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.50653171 -0.00003841 -0.00006940 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.50094901 -0.00017821 -0.00016253 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45917759 0.00004593 0.00007486 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.45889396 -0.00002027 -0.00002720 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45212225 -0.00004647 -0.00002789 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43703219 -0.00010453 -0.00019544 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42629170 -0.00006286 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VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40961924 0.00008841 0.00010256 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.20622328 -0.00007195 -0.00006103 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.15872661 -0.00049297 -0.00040816 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.15730674 -0.00019259 -0.00016300 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.10986732 -0.00022113 -0.00012291 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.04340266 0.00004160 0.00005374 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -1.01819469 -0.00007700 -0.00010789 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.88390109 -0.00052749 -0.00042654 0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.87682273 -0.00014596 -0.00011585 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.81403922 0.00505837 0.00438943 0.00002220 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.80697096 0.00151736 0.00136389 0.00000207 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.80259036 0.00002807 0.00000533 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.73261480 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In2.005 In1.017 -0.21819279 -0.00004558 -0.00003967 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.17069612 0.00025441 0.00023047 0.00000006 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.16927625 -0.00019389 -0.00015668 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.12183683 0.00032792 0.00020002 0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.26005956 0.00002059 0.00002519 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.23485160 0.00001039 0.00001179 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.10055800 0.00003692 0.00001662 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.09347963 -0.00004575 -0.00001804 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.03069613 -0.00094202 -0.00017406 0.00000016 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.02362786 -0.00091157 -0.00012619 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.01924726 0.00029079 0.00003925 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.05072830 -0.00013272 0.00006370 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.08854637 -0.00001149 -0.00000031 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.14789881 0.00007896 -0.00004984 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23105824 0.00021788 -0.00017361 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23255831 -0.00009302 0.00006562 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.23814101 0.00014745 -0.00014103 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.27991243 0.00038127 -0.00039299 -0.00000015 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28019606 0.00002239 -0.00003574 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28696777 -0.00046095 0.00050956 -0.00000023 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.28356884 0.00002534 -0.00002318 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.25836088 -0.00002011 0.00001809 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.12406728 0.00012617 0.00010309 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.11698891 0.00010081 0.00008616 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.05420541 -0.00048727 -0.00014803 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.04713714 -0.00003155 0.00002936 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.04275654 0.00022535 -0.00005644 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.02721902 -0.00031474 -0.00010874 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06503709 0.00000466 0.00000836 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12438953 -0.00001555 0.00001048 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.20754896 0.00015231 -0.00012174 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.20904903 -0.00009146 0.00006414 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21463173 0.00006170 -0.00004675 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25640315 0.00023178 -0.00021240 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.25668678 -0.00003675 0.00003690 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26345849 -0.00017349 0.00014001 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.27854855 -0.00020068 0.00016508 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.28928904 -0.00017218 0.00027439 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.83729713 -0.00008631 -0.00007702 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.81208916 -0.00000238 0.00000723 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.67779556 -0.00048019 -0.00044362 0.00000021 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.67071720 0.00070323 0.00067537 0.00000047 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.60793369 0.00367124 0.00380002 0.00001395 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.60086543 0.00403104 0.00426383 0.00001719 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.59648482 -0.00080499 -0.00089213 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.52650927 0.00029576 0.00040742 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48869120 -0.00001663 -0.00001047 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42933875 -0.00016437 -0.00020219 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34617932 -0.00005592 -0.00010980 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34467925 -0.00009030 -0.00006589 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33909655 -0.00023187 -0.00026138 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29732513 -0.00026863 -0.00042349 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29704150 -0.00006642 -0.00009212 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.29026979 0.00044763 0.00062580 0.00000028 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27517974 0.00036679 0.00043178 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26443925 0.00033187 0.00038641 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22737610 -0.00110792 -0.00114700 0.00000127 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21548321 -0.00114943 -0.00118255 0.00000136 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01208725 -0.00005131 -0.00000381 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.03540942 -0.00075272 0.00015342 -0.00000012 VJTIM 2 Mu2.0023 In2.006 In1.009 0.03682928 -0.00088814 0.00018866 -0.00000017 VJTIM 2 Mu2.0024 In2.006 In1.009 0.08426871 0.00016320 -0.00006753 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.91658593 0.00003264 0.00001362 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.89137796 -0.00004734 -0.00003076 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.75708436 0.00002434 0.00001763 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.75000599 0.00062596 0.00057850 0.00000036 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.68722249 0.00058781 0.00064683 0.00000038 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.68015423 0.00193545 0.00197987 0.00000383 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.67577362 0.00022686 0.00008459 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.60579807 -0.00078254 -0.00068707 0.00000054 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56797999 0.00002064 0.00002810 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50862755 -0.00005584 -0.00007979 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42546812 -0.00012640 -0.00012215 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42396805 -0.00000055 -0.00001809 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41838535 -0.00021200 -0.00024969 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37661393 -0.00014103 -0.00017795 0.00000003 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37633030 -0.00001863 -0.00003140 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36955859 0.00019605 0.00029967 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35446854 0.00008968 0.00008487 0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34372805 0.00014197 0.00013904 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30666490 -0.00029914 -0.00037417 0.00000011 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29477201 -0.00022230 -0.00025341 0.00000006 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09137605 0.00017164 0.00007851 0.00000001 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.04387938 0.00020123 0.00004915 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.04245952 0.00011171 0.00002474 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.010 0.00497991 -0.00071380 0.00002225 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.92487375 -0.00004166 0.00002064 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.89966579 -0.00001651 -0.00006689 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.76537219 -0.00118999 -0.00105041 0.00000125 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.75829382 -0.00092401 -0.00082742 0.00000076 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.69551032 0.00435422 0.00422024 0.00001838 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.68844205 -0.00031929 -0.00043807 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.68406145 -0.00070770 -0.00029218 0.00000021 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.61408589 0.00038829 -0.00038853 -0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57626782 -0.00002863 -0.00001082 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51691538 0.00003002 0.00004163 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43375595 -0.00002032 -0.00005896 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43225588 -0.00005951 -0.00006742 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42667318 0.00006650 0.00008046 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38490176 0.00001186 -0.00007650 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38461813 -0.00007486 -0.00011713 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37784642 0.00019531 0.00018173 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36275636 0.00004062 0.00004790 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35201587 0.00014563 0.00022433 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31495273 -0.00033576 -0.00020118 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30305984 -0.00069247 -0.00081176 0.00000056 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.09966388 -0.00058844 -0.00028970 0.00000017 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.05216721 -0.00125669 -0.00036260 0.00000046 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.05074735 -0.00091559 -0.00024886 0.00000023 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.00330792 0.00267442 0.00005433 0.00000015 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.99891161 -0.00001028 -0.00001206 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.97370364 -0.00001190 0.00000800 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.83941004 -0.00046791 -0.00035589 0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.83233168 0.00067971 0.00054824 0.00000037 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.76954817 0.00084692 0.00061430 0.00000052 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.76247991 0.00104592 0.00088771 0.00000093 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.75809930 -0.00004240 0.00001910 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.68812375 -0.00036519 -0.00028454 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.65030568 0.00000662 0.00001573 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59095324 0.00005350 0.00004765 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50779381 0.00017390 0.00013423 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50629373 -0.00011197 -0.00009674 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.50071104 0.00004931 0.00001963 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45893961 0.00030048 0.00030121 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45865598 -0.00003848 -0.00003852 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45188427 -0.00022243 -0.00023515 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43679422 -0.00021268 -0.00024182 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42605373 -0.00016025 -0.00019756 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38899058 0.00019033 0.00024890 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37709769 0.00028837 0.00035192 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.17370173 0.00002607 0.00001599 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.12620506 0.00032638 0.00023905 0.00000008 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.12478520 0.00037167 0.00027253 0.00000010 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.07734577 0.00001341 0.00000406 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -1.00803313 0.00006766 -0.00001519 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.98282516 -0.00008365 0.00001678 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.84853156 -0.00032592 -0.00024396 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.84145319 0.00028037 0.00027149 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.77866969 -0.00008069 0.00007482 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.77160143 0.00022204 0.00019628 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.76722082 0.00018700 0.00002506 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.69724527 -0.00096099 -0.00024913 0.00000024 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65942719 0.00010958 0.00009394 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.60007475 -0.00014898 -0.00017810 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51691532 -0.00002508 0.00000009 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51541525 0.00013751 0.00019553 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50983255 -0.00025713 -0.00029746 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46806113 0.00014066 0.00017168 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46777750 0.00017332 0.00026591 0.00000005 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46100579 0.00015279 0.00022140 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44591574 0.00013162 0.00031455 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43517525 -0.00013022 -0.00021743 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39811210 -0.00043924 -0.00074129 0.00000033 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38621921 0.00057481 0.00067308 0.00000039 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.18282325 -0.00080430 -0.00064432 0.00000052 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.13532658 0.00096483 0.00064919 0.00000063 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.13390672 -0.00152819 -0.00106933 0.00000163 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.08646729 -0.00183251 -0.00092411 0.00000169 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.04078106 0.00022653 0.00014030 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -1.01557310 -0.00005810 -0.00002674 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.88127950 -0.00275591 -0.00210355 0.00000580 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.87420113 -0.00100976 -0.00086110 0.00000087 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.81141763 0.00630724 0.00539430 0.00003402 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.80434936 -0.00466532 -0.00415960 0.00001941 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.79996876 0.00162928 0.00134163 0.00000219 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72999320 -0.00033936 -0.00020550 0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69217513 0.00027337 0.00024093 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63282269 -0.00021930 -0.00021815 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54966326 -0.00001714 -0.00005643 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54816319 0.00016296 0.00022351 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.54258049 -0.00029895 -0.00031832 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.50080907 0.00064007 0.00057420 0.00000037 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.50052544 0.00051313 0.00057925 0.00000030 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49375373 0.00022199 0.00024579 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47866367 -0.00073857 -0.00059463 0.00000044 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46792318 0.00046037 0.00049814 0.00000023 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.43086004 -0.00004893 -0.00015239 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41896715 0.00000221 0.00001074 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.21557119 -0.00215243 -0.00183969 0.00000396 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.16807452 0.00135147 0.00111508 0.00000151 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.16665466 -0.00260430 -0.00210653 0.00000549 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.11921523 -0.00100724 -0.00065907 0.00000066 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.05572711 -0.00010980 -0.00009272 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.03051915 0.00000509 0.00002610 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.89622555 0.00114960 0.00090288 0.00000104 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.88914718 0.00051128 0.00039671 0.00000020 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.82636368 -0.00217583 -0.00199016 0.00000433 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.81929541 0.00242776 0.00199291 0.00000484 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.81491481 -0.00089228 -0.00073692 0.00000066 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.74493925 0.00008323 0.00008775 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70712118 -0.00001837 -0.00000673 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64776874 0.00001608 0.00001191 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.56460931 0.00036703 0.00037090 0.00000014 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.56310924 -0.00009827 -0.00012630 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55752654 0.00050230 0.00048525 0.00000024 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51575512 0.00022159 0.00020657 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51547149 -0.00012684 -0.00011747 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50869978 -0.00066039 -0.00062565 0.00000041 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.49360972 0.00042027 0.00035126 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.48286923 -0.00014418 -0.00017967 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44580609 -0.00031639 -0.00047982 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.43391320 -0.00037280 -0.00045198 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23051724 0.00070888 0.00061755 0.00000044 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.18302057 0.00057804 0.00055119 0.00000032 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18160071 0.00153586 0.00135398 0.00000208 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.13416128 -0.00075835 -0.00052247 0.00000040 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.08801068 -0.00005768 -0.00006555 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.06280272 0.00000470 0.00004308 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.92850912 -0.00008179 -0.00007103 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.92143075 0.00183405 0.00148187 0.00000272 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.85864724 0.00044378 0.00040875 0.00000018 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.85157898 0.00515879 0.00456559 0.00002355 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.84719838 -0.00040117 -0.00037077 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.77722282 -0.00056977 -0.00034320 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73940475 -0.00002900 -0.00002365 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.68005231 -0.00008170 -0.00010590 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59689288 -0.00050129 -0.00050617 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.59539280 0.00000405 -0.00001702 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58981011 -0.00058628 -0.00063985 0.00000038 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54803869 -0.00089573 -0.00097157 0.00000087 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54775506 -0.00021408 -0.00019286 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.54098335 0.00088663 0.00108159 0.00000096 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.52589329 0.00033206 0.00027193 0.00000009 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.51515280 -0.00011525 -0.00012226 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47808966 0.00019487 0.00001167 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.46619677 0.00010499 0.00009442 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26280081 0.00036234 0.00032276 0.00000012 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21530414 0.00009576 -0.00000331 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21388427 0.00006262 -0.00008746 -0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16644485 -0.00173437 -0.00138215 0.00000240 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.09998019 0.00008650 0.00009424 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.07477222 -0.00004399 -0.00006541 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.94047862 -0.00204808 -0.00152847 0.00000313 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.93340026 0.00056699 0.00041152 0.00000023 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.87061675 0.00521683 0.00434972 0.00002269 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.86354849 0.00066738 0.00061204 0.00000041 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.85916789 0.00067363 0.00058171 0.00000039 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.78919233 -0.00065077 -0.00063337 0.00000041 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.75137426 -0.00003433 -0.00002497 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.69202182 0.00010249 0.00007233 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60886239 -0.00053046 -0.00049917 0.00000026 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60736231 -0.00000195 -0.00000737 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.60177962 -0.00070751 -0.00065851 0.00000047 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.56000820 -0.00009511 -0.00021407 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55972456 -0.00005029 -0.00013126 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.55295286 0.00067707 0.00074385 0.00000050 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53786280 -0.00032759 -0.00036879 0.00000012 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52712231 0.00040996 0.00037897 0.00000016 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.49005917 0.00003337 0.00033462 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47816627 0.00009673 0.00008801 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27477032 -0.00024185 -0.00019238 0.00000005 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.22727365 -0.00130057 -0.00130456 0.00000170 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22585378 -0.00079801 -0.00076811 0.00000061 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.17841436 0.00242136 0.00203251 0.00000492 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.27608469 -0.00000546 -0.00000711 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.25087673 0.00000611 0.00000472 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.11658313 0.00022186 0.00013819 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.10950476 -0.00031100 -0.00018950 0.00000006 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.04672125 0.00060225 0.00015708 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.03965299 0.00002125 0.00000441 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.03527239 -0.00023325 -0.00002891 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.03470317 0.00006980 -0.00002042 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07252124 -0.00000692 0.00000777 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13187368 0.00000363 -0.00001279 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21503311 -0.00021108 0.00018957 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21653319 0.00004537 -0.00004033 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22211588 -0.00015621 0.00014615 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26388730 -0.00043931 0.00043806 -0.00000019 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26417093 0.00021244 -0.00022210 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27094264 0.00001980 -0.00002330 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28603270 -0.00015629 0.00016210 -0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29677319 -0.00013862 0.00014997 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.29959397 0.00004069 -0.00000655 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.27438600 0.00001823 -0.00001849 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.14009241 0.00001285 0.00003286 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.13301404 0.00019703 0.00018167 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.07023053 0.00025574 0.00006848 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.06316227 -0.00013952 -0.00003503 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.05878167 0.00070743 -0.00003863 -0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01119389 0.00011602 0.00001637 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04901196 -0.00009360 0.00002995 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10836440 0.00005238 -0.00003198 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19152383 -0.00012722 0.00012255 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19302391 -0.00016560 0.00016187 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.008 0.19860660 0.00011209 -0.00008995 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24037802 -0.00018395 0.00016839 -0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24066165 -0.00039147 0.00037595 -0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24743336 -0.00006841 0.00009522 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26252342 -0.00005624 0.00002295 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27326391 0.00026351 -0.00027168 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.85332225 0.00003349 0.00001600 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.82811429 -0.00001276 -0.00001783 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.69382069 -0.00133453 -0.00122716 0.00000164 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.68674232 0.00190090 0.00182126 0.00000346 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.62395882 -0.00205061 -0.00204846 0.00000420 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.61689055 -0.00064121 -0.00065081 0.00000042 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.61250995 0.00090752 0.00085649 0.00000078 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.54253439 -0.00013410 -0.00017159 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50471632 0.00002202 0.00001139 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44536388 0.00000139 0.00001171 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36220445 0.00016353 0.00028672 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.36070438 -0.00007541 -0.00007835 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35512168 0.00007306 0.00018799 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31335026 0.00052665 0.00066823 0.00000035 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31306663 -0.00023821 -0.00030312 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30629492 -0.00004327 -0.00008277 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.29120486 0.00034833 0.00036274 0.00000013 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28046437 0.00033088 0.00033795 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24340123 0.00029308 0.00028823 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23150834 0.00029316 0.00029840 0.00000009 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.02811238 0.00003368 0.00000653 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01938429 -0.00012568 0.00001446 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.02080415 -0.00023365 0.00002440 -0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06824358 -0.00013992 0.00004793 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.93261105 0.00001981 0.00000112 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.90740309 0.00000658 -0.00000830 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.77310949 -0.00065727 -0.00057766 0.00000038 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.76603112 0.00179540 0.00159678 0.00000287 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.70324761 0.00015524 0.00011895 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.69617935 -0.00081478 -0.00077790 0.00000063 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.69179875 0.00089273 0.00076744 0.00000069 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.62182319 0.00028244 0.00024040 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58400512 -0.00009270 -0.00012628 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52465268 -0.00000974 0.00000039 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44149325 0.00015193 0.00018471 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.43999318 -0.00017328 -0.00022268 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43441048 -0.00013076 -0.00008010 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39263906 0.00032056 0.00037882 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39235543 -0.00041311 -0.00046961 0.00000019 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38558372 -0.00002993 -0.00006713 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37049366 -0.00008315 -0.00008498 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.35975317 0.00009262 0.00008713 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32269003 -0.00011899 -0.00010528 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31079714 0.00000766 0.00000175 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.10740118 -0.00005598 -0.00001668 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.05990451 -0.00163455 -0.00054717 0.00000089 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.05848465 -0.00045772 -0.00014054 0.00000006 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01104522 0.00058153 0.00004034 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.94089888 -0.00009340 -0.00001330 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.91569092 -0.00000831 0.00004454 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.78139732 -0.00147941 -0.00126661 0.00000187 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.77431895 -0.00152187 -0.00133803 0.00000204 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.71153544 -0.00137785 -0.00124070 0.00000171 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.70446718 0.00065257 0.00058465 0.00000038 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.70008658 -0.00174792 -0.00106237 0.00000186 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.63011102 -0.00009382 0.00019438 -0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59229295 0.00024622 0.00029874 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53294051 -0.00013621 -0.00014304 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44978108 0.00015045 0.00028392 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44828100 0.00000912 0.00005963 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44269831 0.00014221 0.00007999 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40092689 0.00027923 0.00039687 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40064326 0.00059310 0.00062225 0.00000037 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39387155 0.00032550 0.00040512 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37878149 0.00017934 0.00016631 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36804100 -0.00034175 -0.00033377 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33097786 0.00023214 0.00013088 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31908497 -0.00019841 -0.00020309 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.11568901 -0.00020109 -0.00016683 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.06819234 0.00424956 0.00163226 0.00000694 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.06677247 -0.00017490 -0.00007235 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.01933305 -0.00225685 -0.00026794 0.00000060 VJTIM 2 Mu2.0001 In2.007 In1.012 -1.01493674 -0.00011730 -0.00009280 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.98972877 -0.00004380 -0.00004379 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.85543517 -0.00104431 -0.00077578 0.00000081 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.84835680 0.00158368 0.00123909 0.00000196 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.78557330 0.00076031 0.00065873 0.00000050 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.77850504 -0.00084488 -0.00075044 0.00000063 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.77412443 -0.00097894 -0.00090538 0.00000089 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.70414888 0.00012388 0.00008662 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66633080 -0.00008079 -0.00009404 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60697836 -0.00007573 -0.00006099 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52381893 -0.00017189 -0.00012887 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52231886 -0.00017139 -0.00020056 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51673616 -0.00054580 -0.00053766 0.00000029 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47496474 -0.00000405 0.00003722 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47468111 -0.00025838 -0.00029967 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46790940 0.00029923 0.00031604 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45281935 -0.00029178 -0.00032243 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44207886 -0.00034767 -0.00040255 0.00000014 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40501571 -0.00026103 -0.00029903 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39312282 -0.00031051 -0.00034780 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.18972686 0.00004801 0.00004298 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.14223019 -0.00062710 -0.00045013 0.00000028 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14081033 -0.00052060 -0.00037352 0.00000019 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.09337090 -0.00008974 -0.00004387 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.02405825 -0.00019052 -0.00020771 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.99885029 -0.00001808 -0.00008644 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.86455669 0.00047621 0.00036373 0.00000017 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.85747832 0.00134818 0.00110144 0.00000148 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.79469481 -0.00073017 -0.00067583 0.00000049 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.78762655 0.00013510 0.00011976 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.78324595 -0.00159653 -0.00188227 0.00000301 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.71327039 0.00042268 0.00012055 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67545232 -0.00043480 -0.00047191 0.00000021 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61609988 0.00015334 0.00017590 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53294045 -0.00008929 -0.00012209 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53144038 -0.00004181 0.00001637 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52585768 -0.00007037 -0.00006865 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48408626 -0.00019423 -0.00025002 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48380263 -0.00072514 -0.00072903 0.00000053 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47703092 -0.00040454 -0.00047183 0.00000019 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46194086 0.00019363 0.00017193 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45120037 -0.00044899 -0.00053745 0.00000024 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41413723 0.00010419 0.00023633 0.00000002 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40224434 -0.00034631 -0.00035254 0.00000012 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.19884838 0.00251889 0.00217234 0.00000547 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.15135171 -0.00354400 -0.00267609 0.00000948 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.14993185 0.00176516 0.00133659 0.00000236 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.10249242 0.00159628 0.00093417 0.00000149 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.05680619 0.00013213 0.00006297 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.03159823 0.00006767 0.00002335 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.89730463 -0.00188168 -0.00145103 0.00000273 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.89022626 -0.00132633 -0.00106858 0.00000142 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.82744275 -0.00091564 -0.00077537 0.00000071 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.82037449 0.00067086 0.00060045 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.81599389 0.00116104 0.00090595 0.00000105 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.74601833 0.00011822 0.00008720 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70820026 -0.00028201 -0.00028394 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64884782 0.00020643 0.00017030 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56568839 0.00024330 0.00036479 0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56418831 0.00031214 0.00044438 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55860562 -0.00039626 -0.00044338 0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51683420 -0.00022784 -0.00013605 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51655057 -0.00028811 -0.00022212 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50977886 0.00008846 0.00011498 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49468880 -0.00006692 -0.00018445 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48394831 0.00018300 0.00021776 0.00000004 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44688517 -0.00023866 -0.00020089 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43499228 0.00010876 0.00009058 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23159632 0.00209413 0.00203038 0.00000425 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18409965 -0.00225603 -0.00190755 0.00000430 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18267978 0.00192444 0.00160733 0.00000309 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.13524036 0.00131457 0.00091704 0.00000121 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.07175224 -0.00009925 -0.00007882 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.04654427 -0.00005512 -0.00005183 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.91225068 0.00044189 0.00041365 0.00000018 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.90517231 0.00121083 0.00087435 0.00000106 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.84238880 0.00058065 0.00052353 0.00000030 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.83532054 -0.00057826 -0.00045253 0.00000026 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.83093994 -0.00071327 -0.00061188 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.76096438 -0.00004149 -0.00004897 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72314631 -0.00006575 -0.00007234 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66379387 -0.00008685 -0.00007234 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.58063444 -0.00069923 -0.00071140 0.00000050 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57913436 -0.00029990 -0.00031900 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57355167 -0.00094684 -0.00087987 0.00000083 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.53178025 -0.00009672 -0.00005784 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.53149662 -0.00023487 -0.00022644 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52472491 0.00092127 0.00089400 0.00000082 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50963485 -0.00000850 0.00001549 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49889436 -0.00013494 -0.00015253 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.46183122 -0.00009769 -0.00007023 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44993833 -0.00013654 -0.00014734 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.24654237 -0.00069074 -0.00067486 0.00000047 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.19904570 -0.00147529 -0.00133671 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.19762583 -0.00169966 -0.00153415 0.00000261 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15018641 0.00071883 0.00053585 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.10403581 -0.00010458 -0.00009842 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.07882784 -0.00005618 -0.00006844 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.94453424 -0.00138268 -0.00104171 0.00000144 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.93745588 0.00320310 0.00255019 0.00000817 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.87467237 0.00041691 0.00027631 0.00000012 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.86760411 -0.00189228 -0.00162810 0.00000308 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.86322351 -0.00052718 -0.00052443 0.00000028 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.79324795 0.00021987 0.00012619 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75542988 -0.00006721 -0.00009226 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69607744 0.00004346 0.00005968 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.61291801 0.00082059 0.00081163 0.00000067 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.61141793 -0.00038282 -0.00035631 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60583524 0.00091862 0.00100880 0.00000093 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.56406381 0.00087287 0.00087064 0.00000076 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.56378018 0.00026398 0.00037086 0.00000010 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55700848 -0.00062616 -0.00069802 0.00000044 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.54191842 -0.00022035 -0.00022191 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.53117793 -0.00024051 -0.00028187 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.49411478 -0.00032134 -0.00024936 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.48222189 -0.00031087 -0.00031828 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.27882593 -0.00052202 -0.00048284 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23132927 -0.00153612 -0.00136605 0.00000210 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.22990940 -0.00041155 -0.00030532 0.00000013 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18246997 0.00185228 0.00153824 0.00000285 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.11600532 -0.00002291 0.00001371 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.09079735 0.00000722 0.00003216 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.95650375 -0.00260890 -0.00195351 0.00000510 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.94942539 0.00142514 0.00108788 0.00000155 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.88664188 -0.00065719 -0.00056454 0.00000037 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.87957362 -0.00083449 -0.00071359 0.00000060 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.87519301 0.00010759 0.00014114 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.80521746 0.00022515 0.00021566 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76739939 0.00014689 0.00012832 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70804695 -0.00015836 -0.00011836 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62488752 0.00082011 0.00087641 0.00000072 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.62338744 -0.00008852 -0.00010970 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61780475 0.00033832 0.00035934 0.00000012 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.57603332 0.00038978 0.00052821 0.00000021 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.57574969 -0.00030432 -0.00047766 0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56897798 -0.00042234 -0.00040268 0.00000017 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.55388793 -0.00028877 -0.00028153 0.00000008 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54314744 -0.00017495 -0.00020145 0.00000004 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50608429 -0.00004567 -0.00020194 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49419140 -0.00013804 -0.00014971 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29079544 -0.00010347 -0.00012854 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24329877 0.00249305 0.00243846 0.00000608 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24187891 0.00010048 0.00012445 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19443948 -0.00254044 -0.00219787 0.00000558 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.31544853 0.00000380 0.00000419 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.29024057 0.00000230 0.00000167 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.15594697 0.00012263 0.00009528 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.14886860 -0.00017121 -0.00013286 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.08608510 0.00008566 0.00003528 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.07901683 -0.00019686 -0.00008849 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.07463623 -0.00004477 0.00000548 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.00466067 -0.00001822 -0.00000081 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03315740 -0.00000121 -0.00000008 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09250984 0.00001223 0.00000636 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.17566927 -0.00004284 0.00003505 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.17716934 0.00003697 -0.00002929 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18275204 0.00002681 -0.00001933 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22452346 0.00002908 -0.00003525 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.22480709 0.00009696 -0.00009741 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23157880 -0.00022151 0.00022194 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.24666886 -0.00014683 0.00013819 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25740935 -0.00012121 0.00011047 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29447249 0.00001998 -0.00002589 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.33895781 0.00002751 -0.00001206 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.31374985 0.00000175 -0.00000419 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.17945625 0.00003540 0.00005041 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.17237788 0.00012007 0.00013452 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10959438 0.00001911 -0.00000860 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.10252611 -0.00005347 0.00000237 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.09814551 0.00037666 -0.00009023 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.02816995 -0.00003536 0.00001699 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.00964812 -0.00000159 0.00000071 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.06900056 -0.00011562 0.00004681 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15215999 -0.00003446 0.00003159 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15366006 -0.00008412 0.00006966 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.15924276 -0.00000051 0.00000633 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20101418 0.00005268 -0.00005251 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20129781 -0.00016878 0.00014984 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.20806952 -0.00002224 0.00001113 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22315958 -0.00006621 0.00003265 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23390007 0.00015149 -0.00009619 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27096321 -0.00001521 0.00001367 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28285610 -0.00009693 0.00004965 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.89268610 -0.00000665 -0.00001374 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.86747813 -0.00000080 -0.00000014 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.73318453 -0.00083869 -0.00075607 0.00000063 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.72610617 0.00120063 0.00112994 0.00000136 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.66332266 -0.00006544 -0.00003024 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.65625440 0.00078420 0.00081729 0.00000064 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.65187379 0.00026607 0.00020505 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.58189824 0.00004269 0.00005655 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.54408017 -0.00000775 -0.00001405 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.48472772 -0.00003431 -0.00005641 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.40156829 0.00004319 0.00004936 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.40006822 -0.00006741 -0.00006592 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39448552 -0.00006728 -0.00006797 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.35271410 0.00002586 -0.00008563 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.35243047 -0.00015665 -0.00021667 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.34565876 0.00031977 0.00048042 0.00000015 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.33056871 0.00035768 0.00035357 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31982822 0.00033342 0.00032446 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.28276507 0.00005456 0.00005480 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.27087218 0.00005626 0.00004806 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.06747622 -0.00000885 -0.00000205 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.01997955 -0.00061318 -0.00006831 0.00000004 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.01855969 -0.00073912 -0.00007723 0.00000006 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02887974 0.00018971 -0.00002602 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.97197490 0.00002136 0.00000770 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.94676693 -0.00000949 -0.00001122 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.81247333 -0.00034362 -0.00029492 0.00000010 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.80539496 0.00109790 0.00096430 0.00000106 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.74261146 0.00025074 0.00022029 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.73554320 0.00020077 0.00020380 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.73116259 0.00052587 0.00043170 0.00000023 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.66118704 -0.00011701 -0.00010106 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62336896 -0.00001953 -0.00002199 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56401652 -0.00009233 -0.00012908 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.48085709 0.00002957 0.00002593 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47935702 -0.00010533 -0.00012092 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47377432 -0.00019062 -0.00018813 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.43200290 0.00001682 -0.00001307 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.43171927 -0.00020692 -0.00021615 0.00000004 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42494756 0.00011078 0.00022588 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40985751 -0.00006385 -0.00005912 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39911702 0.00009370 0.00008843 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.36205387 -0.00012925 -0.00014823 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.35016098 -0.00007332 -0.00010226 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.14676502 -0.00002967 -0.00001395 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.09926835 -0.00053162 -0.00025172 0.00000013 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.09784849 -0.00006820 -0.00003604 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.05040906 -0.00126134 -0.00036844 0.00000046 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.98026272 -0.00005424 0.00000264 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.95505476 -0.00000521 0.00000483 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.82076116 -0.00106891 -0.00091095 0.00000097 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.81368279 -0.00100263 -0.00087017 0.00000087 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.75089929 0.00045138 0.00045110 0.00000020 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.74383102 0.00010556 0.00005521 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.73945042 -0.00099732 -0.00053511 0.00000053 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.66947486 0.00009269 -0.00001196 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.63165679 0.00001854 0.00004123 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.57230435 0.00025486 0.00030947 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48914492 0.00009589 0.00009405 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48764485 -0.00003950 -0.00000184 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.48206215 0.00017227 0.00013570 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.44029073 0.00007816 -0.00004402 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.44000710 0.00033572 0.00025260 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.43323539 0.00022242 0.00017729 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41814533 0.00014229 0.00011700 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40740484 -0.00028590 -0.00025435 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.37034170 0.00011860 0.00013608 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35844881 0.00000359 0.00006145 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.15505285 -0.00007606 -0.00006545 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.10755618 0.00086602 0.00047568 0.00000041 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.10613632 -0.00047884 -0.00018501 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.05869689 0.00461632 0.00154777 0.00000715 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.05430058 -0.00005581 -0.00004419 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.02909261 -0.00002451 -0.00001907 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.89479901 -0.00063385 -0.00046626 0.00000030 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.88772065 0.00096334 0.00074713 0.00000072 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.82493714 0.00063641 0.00049714 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.81786888 -0.00005312 -0.00007010 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.81348827 -0.00046073 -0.00040597 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.74351272 -0.00005659 -0.00004283 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70569465 -0.00000789 0.00000386 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64634221 0.00000930 -0.00000602 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.56318278 -0.00001351 -0.00001543 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.56168270 -0.00012594 -0.00010583 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55610001 -0.00025947 -0.00022641 0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51432858 0.00031155 0.00028204 0.00000009 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.51404495 -0.00002831 -0.00004762 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50727324 -0.00034872 -0.00031238 0.00000011 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.49218319 -0.00029522 -0.00027641 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.48144270 -0.00033587 -0.00032409 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44437955 -0.00020974 -0.00023651 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.43248666 -0.00021380 -0.00026100 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.22909070 -0.00006786 -0.00005326 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18159403 0.00036781 0.00038650 0.00000014 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18017417 0.00048918 0.00046817 0.00000023 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13273474 0.00002647 0.00002024 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.06342209 -0.00007105 -0.00010704 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.03821413 -0.00003180 -0.00003095 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.90392053 0.00020530 0.00015191 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.89684216 0.00076681 0.00062168 0.00000048 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.83405866 -0.00041911 -0.00033436 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.82699040 0.00020919 0.00019952 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.82260979 -0.00069083 -0.00089222 0.00000062 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.75263424 -0.00008588 0.00001057 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71481616 -0.00010415 -0.00010651 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65546372 -0.00032125 -0.00037928 0.00000012 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.57230429 -0.00007466 -0.00006791 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.57080422 0.00005908 0.00010624 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56522152 -0.00021990 -0.00019397 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.52345010 -0.00006524 -0.00006286 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.52316647 -0.00038921 -0.00032679 0.00000013 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51639476 -0.00008296 -0.00010038 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.50130471 0.00022500 0.00024649 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.49056422 -0.00049983 -0.00052005 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45350107 0.00006534 0.00006029 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.44160818 0.00044055 0.00041654 0.00000018 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.23821222 0.00027826 0.00023727 0.00000007 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19071555 -0.00080566 -0.00066187 0.00000053 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.18929569 -0.00201504 -0.00180168 0.00000363 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14185626 -0.00362056 -0.00261166 0.00000946 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.09617003 0.00011726 0.00006084 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.07096207 0.00001263 0.00000126 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.93666847 -0.00168593 -0.00129370 0.00000218 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.92959010 -0.00100491 -0.00081590 0.00000082 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.86680660 0.00127040 0.00103237 0.00000131 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85973833 -0.00089303 -0.00076235 0.00000068 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.85535773 0.00089673 0.00070277 0.00000063 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.78538217 -0.00006047 -0.00003850 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74756410 0.00005054 0.00002888 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68821166 -0.00033965 -0.00031250 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60505223 0.00014163 0.00010686 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.60355216 0.00022287 0.00029312 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59796946 -0.00020045 -0.00018956 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55619804 0.00005415 -0.00014307 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55591441 -0.00015184 -0.00012482 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54914270 -0.00042444 -0.00048955 0.00000021 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.53405264 -0.00023145 -0.00019566 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.52331215 0.00027567 0.00026590 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48624901 -0.00014311 -0.00016690 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.47435612 -0.00014947 -0.00013595 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27096016 -0.00004620 -0.00004507 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22346349 0.00025048 0.00026444 0.00000007 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22204363 -0.00239388 -0.00215286 0.00000515 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17460420 -0.00251672 -0.00203730 0.00000513 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.11111608 -0.00007430 -0.00005998 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.08590812 -0.00001928 -0.00001269 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.95161452 0.00052641 0.00045612 0.00000024 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.94453615 0.00079395 0.00056608 0.00000045 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.88175265 -0.00033689 -0.00029435 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.87468438 0.00037438 0.00029673 0.00000011 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.87030378 -0.00052292 -0.00043522 0.00000023 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.80032822 0.00001611 0.00001579 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.76251015 0.00004821 0.00005538 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.70315771 0.00006229 0.00005938 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61999828 -0.00015023 -0.00012405 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61849821 -0.00021357 -0.00019636 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.61291551 -0.00020842 -0.00016633 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.57114409 0.00098695 0.00096888 0.00000096 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.57086046 0.00010563 0.00012636 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.56408875 -0.00110395 -0.00093447 0.00000103 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54899869 0.00004750 0.00003451 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53825820 -0.00017560 -0.00017382 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.50119506 -0.00007472 -0.00009683 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48930217 -0.00009673 -0.00011706 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28590621 0.00009393 0.00007326 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.23840954 0.00121205 0.00132072 0.00000160 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.23698968 0.00215360 0.00224527 0.00000484 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.18955025 -0.00112403 -0.00096147 0.00000108 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.14339965 -0.00006762 -0.00006498 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.11819169 -0.00002457 -0.00001948 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.98389809 -0.00071897 -0.00054070 0.00000039 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.97681972 0.00215564 0.00171053 0.00000369 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.91403621 0.00041756 0.00030389 0.00000013 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.90696795 0.00062433 0.00052741 0.00000033 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.90258735 -0.00030631 -0.00029926 0.00000009 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.83261179 -0.00008096 -0.00004738 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.79479372 -0.00011884 -0.00011466 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.73544128 -0.00026686 -0.00028693 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.65228185 0.00013249 0.00010865 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.65078177 -0.00028148 -0.00023424 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.64519908 0.00011753 0.00007659 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.60342766 -0.00083106 -0.00078517 0.00000065 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.60314403 -0.00014215 -0.00004312 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.59637232 0.00137819 0.00150132 0.00000207 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.58128226 -0.00017111 -0.00015117 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.57054177 -0.00024081 -0.00021317 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.53347863 -0.00018686 -0.00022419 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.52158574 -0.00009074 -0.00014912 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.31818978 0.00025882 0.00022493 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27069311 -0.00154812 -0.00171096 0.00000265 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.26927324 -0.00139206 -0.00153586 0.00000214 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22183382 -0.00279397 -0.00252813 0.00000706 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.15536916 0.00001551 0.00003619 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.13016119 -0.00001195 -0.00000638 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.99586759 -0.00189391 -0.00140883 0.00000267 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.98878923 0.00084864 0.00064093 0.00000054 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.92600572 0.00120155 0.00093415 0.00000112 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.91893746 -0.00011584 -0.00009866 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.91455686 0.00022448 0.00022029 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.84458130 -0.00010194 -0.00009529 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.80676323 -0.00005463 -0.00003644 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.74741079 0.00017195 0.00012258 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.66425136 0.00027282 0.00020733 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.66275128 -0.00002658 -0.00004079 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65716859 -0.00014875 -0.00012742 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61539717 -0.00040493 -0.00052951 0.00000021 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.61511353 -0.00018364 -0.00035599 0.00000007 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60834183 0.00071010 0.00070282 0.00000050 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.59325177 -0.00026900 -0.00024111 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.58251128 -0.00007009 -0.00005790 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54544814 -0.00016231 -0.00014217 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.53355524 -0.00019528 -0.00022363 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33015929 -0.00032971 -0.00027568 0.00000009 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28266262 -0.00094512 -0.00098266 0.00000093 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28124275 -0.00077120 -0.00086086 0.00000066 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23380333 0.00402069 0.00373235 0.00001501 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.33191826 -0.00003778 -0.00004028 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.30671029 -0.00000136 0.00000053 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.17241669 -0.00013831 -0.00011505 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.16533833 -0.00009020 -0.00007688 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.10255482 -0.00061983 -0.00033287 0.00000021 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.09548656 0.00044483 0.00022671 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.09110596 -0.00064900 -0.00030076 0.00000020 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.02113040 0.00009301 0.00001132 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01668767 -0.00000140 -0.00000017 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07604011 -0.00001148 0.00000413 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.15919954 0.00008063 -0.00005077 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16069962 0.00007211 -0.00004466 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16628231 -0.00004839 0.00002748 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.20805373 0.00030923 -0.00027356 -0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.007 0.20833736 0.00050466 -0.00045061 -0.00000023 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21510907 0.00028612 -0.00026325 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23019913 0.00038443 -0.00036069 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24093962 -0.00038019 0.00034942 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.27800276 0.00005694 -0.00005758 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.28989566 -0.00003950 0.00003550 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.35542754 0.00000927 -0.00000221 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.33021957 -0.00000207 -0.00000334 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.19592597 -0.00007298 -0.00008574 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.18884761 0.00010601 0.00012400 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.12606410 -0.00027068 -0.00011371 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11899584 0.00020530 0.00008801 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.11461524 0.00028116 0.00008920 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.04463968 -0.00000800 0.00000336 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00682161 -0.00000228 -0.00000087 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05253083 -0.00002126 0.00000779 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13569026 0.00008182 -0.00005259 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13719034 -0.00008199 0.00007612 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14277303 -0.00005822 0.00007902 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18454445 0.00030149 -0.00025160 -0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18482809 -0.00028118 0.00024015 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19159979 0.00018487 -0.00015401 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20668985 0.00018771 -0.00010920 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21743034 0.00017996 -0.00008656 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25449348 0.00004232 -0.00002907 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26638638 0.00004851 -0.00003377 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.90915582 0.00012345 0.00009209 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.88394786 0.00002007 0.00001211 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.74965426 0.00046250 0.00043341 0.00000020 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.74257589 0.00026103 0.00023327 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.67979238 0.00159290 0.00151135 0.00000241 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.67272412 -0.00110626 -0.00108331 0.00000120 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.66834352 0.00177434 0.00167746 0.00000298 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.59836796 -0.00009442 -0.00010365 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.56054989 0.00002501 0.00001824 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.50119745 0.00002978 0.00002158 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41803802 0.00005313 0.00004136 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41653795 0.00009962 0.00009481 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.41095525 -0.00006211 -0.00006449 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36918383 -0.00044868 -0.00052634 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36890020 -0.00075468 -0.00088807 0.00000067 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.36212849 -0.00042644 -0.00050711 0.00000022 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34703843 -0.00081053 -0.00087174 0.00000071 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33629794 0.00082749 0.00088280 0.00000073 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29923480 -0.00016038 -0.00014734 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28734191 0.00013906 0.00011763 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.08394595 0.00002836 0.00002012 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.03644928 -0.00085435 -0.00016840 0.00000014 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.03502942 0.00081506 0.00015302 0.00000012 VJTIM 2 Mu2.0024 In2.009 In1.009 0.01241001 -0.00034492 0.00002225 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.98844462 -0.00005142 -0.00003768 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.96323666 -0.00002303 -0.00001761 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.82894306 0.00032234 0.00026846 0.00000009 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.82186469 0.00054685 0.00043846 0.00000024 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.75908118 -0.00058115 -0.00048210 0.00000028 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.75201292 0.00051078 0.00044896 0.00000023 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.74763232 -0.00014628 -0.00012881 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67765676 -0.00008922 -0.00010339 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.63983869 -0.00008541 -0.00008490 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58048625 -0.00001144 -0.00001319 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49732682 -0.00013386 -0.00011736 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49582674 -0.00015537 -0.00014845 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49024405 -0.00007991 -0.00009391 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44847263 -0.00014875 -0.00018111 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44818900 -0.00072037 -0.00083427 0.00000060 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44141729 -0.00023748 -0.00027816 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42632723 0.00025303 0.00026927 0.00000007 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41558674 0.00004518 0.00002818 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37852360 0.00006450 0.00007179 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36663071 -0.00001006 -0.00002227 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16323475 0.00058707 0.00039384 0.00000023 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.11573808 -0.00087309 -0.00050230 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.11431821 0.00036720 0.00021024 0.00000008 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.06687879 -0.00029652 -0.00010175 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.99673245 -0.00004405 -0.00002190 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.97152448 -0.00000734 -0.00000422 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.83723088 0.00087046 0.00069208 0.00000060 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.83015252 -0.00079676 -0.00063828 0.00000051 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.76736901 0.00069248 0.00056489 0.00000039 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.76030075 -0.00055803 -0.00047457 0.00000026 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.75592015 -0.00094198 -0.00075239 0.00000071 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.68594459 -0.00000813 -0.00003096 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64812652 -0.00000875 0.00002506 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58877408 0.00006183 0.00007329 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50561465 0.00007808 0.00004178 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50411457 0.00020590 0.00024110 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49853188 0.00060161 0.00063510 0.00000038 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45676046 -0.00076266 -0.00085777 0.00000065 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45647683 0.00030508 0.00035101 0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44970512 -0.00039617 -0.00047728 0.00000019 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43461506 -0.00040462 -0.00038306 0.00000015 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42387457 -0.00041202 -0.00038811 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38681143 -0.00008831 -0.00007818 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37491853 -0.00012247 -0.00012225 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.17152258 0.00020974 0.00015189 0.00000003 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.12402591 0.00051389 0.00031876 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.12260604 0.00105604 0.00063483 0.00000067 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.07516662 -0.00000082 0.00000471 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.07077030 -0.00018946 -0.00013062 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.04556234 -0.00003554 -0.00002085 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.91126874 0.00069385 0.00044641 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.90419037 0.00055592 0.00036670 0.00000020 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.84140687 -0.00139710 -0.00114721 0.00000160 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.83433860 0.00110885 0.00094280 0.00000105 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.82995800 -0.00188791 -0.00156913 0.00000296 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.75998244 0.00020598 0.00020172 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72216437 -0.00015946 -0.00013366 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66281193 -0.00000972 -0.00000324 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57965250 0.00001179 -0.00002826 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57815243 0.00003347 -0.00003085 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57256973 -0.00004658 -0.00001966 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.53079831 -0.00019912 -0.00021263 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.53051468 -0.00049458 -0.00053369 0.00000026 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52374297 -0.00023429 -0.00025439 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50865291 0.00072706 0.00075600 0.00000055 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49791242 -0.00083437 -0.00088241 0.00000074 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.46084928 0.00014392 0.00014358 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44895639 -0.00016395 -0.00016531 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.24556043 0.00065161 0.00055688 0.00000036 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.19806376 -0.00058560 -0.00049511 0.00000029 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.19664390 0.00040100 0.00033847 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.14920447 -0.00022567 -0.00015507 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.07989182 -0.00014316 -0.00010673 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.05468386 -0.00004840 -0.00003233 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.92039026 -0.00081617 -0.00059295 0.00000048 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.91331189 0.00095742 0.00071825 0.00000069 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.85052838 0.00102684 0.00088519 0.00000091 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.84346012 -0.00073637 -0.00064791 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.83907952 -0.00123557 -0.00106504 0.00000132 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.76910396 -0.00000280 0.00001302 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73128589 -0.00009241 -0.00011318 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67193345 -0.00007247 -0.00007353 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58877402 -0.00007617 -0.00002573 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58727394 -0.00031257 -0.00034812 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58169125 -0.00063491 -0.00066549 0.00000042 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53991983 0.00059953 0.00064053 0.00000038 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53963620 -0.00044712 -0.00048395 0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53286449 0.00023470 0.00028243 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51777443 -0.00055341 -0.00060541 0.00000034 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50703394 -0.00055456 -0.00061915 0.00000034 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46997080 -0.00008361 -0.00009175 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45807791 -0.00007815 -0.00008117 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.25468195 -0.00011415 -0.00010787 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.20718528 -0.00070151 -0.00060652 0.00000043 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.20576541 -0.00083040 -0.00072431 0.00000060 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.15832599 -0.00007006 -0.00005418 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.11263976 0.00002234 0.00000863 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.08743179 0.00000440 0.00000136 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.95313819 0.00026345 0.00019801 0.00000005 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.94605983 0.00014578 0.00012468 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.88327632 -0.00058363 -0.00045640 0.00000027 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.87620806 0.00042090 0.00034265 0.00000014 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.87182746 0.00042579 0.00032441 0.00000014 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.80185190 0.00000584 0.00000842 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76403383 0.00000147 -0.00002628 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70468139 -0.00000145 -0.00001029 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.62152196 0.00003970 0.00000128 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.62002188 -0.00006411 -0.00002021 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61443919 -0.00000626 0.00000749 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.57266777 -0.00008015 -0.00009196 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57238414 -0.00017294 -0.00017973 0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56561243 -0.00009573 -0.00010663 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.55052237 0.00034552 0.00035489 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53978188 0.00020432 0.00020309 0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50271874 0.00007042 0.00006714 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.49082584 0.00002695 0.00002384 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.28742989 0.00009971 0.00007980 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.23993322 -0.00015690 -0.00015178 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.23851335 0.00010376 0.00009917 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19107393 -0.00007525 -0.00006265 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.12758581 -0.00008075 -0.00005385 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.10237784 -0.00002008 -0.00001204 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.96808424 0.00042295 0.00025756 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.96100588 0.00038805 0.00025888 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.89822237 -0.00012007 -0.00010388 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.89115411 0.00011915 0.00010089 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.88677351 -0.00063113 -0.00051002 0.00000032 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.81679795 0.00003921 0.00003928 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77897988 -0.00009018 -0.00007440 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71962744 0.00000703 0.00000817 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63646801 0.00001253 0.00001805 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.63496793 -0.00001711 -0.00001078 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62938524 -0.00001341 -0.00001991 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58761382 -0.00034183 -0.00036104 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58733018 -0.00058784 -0.00061701 0.00000036 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.58055848 -0.00035133 -0.00037684 0.00000013 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56546842 0.00002005 0.00003052 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55472793 -0.00025816 -0.00027375 0.00000007 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51766479 0.00003792 0.00003967 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50577189 -0.00009091 -0.00009657 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.30237594 0.00044838 0.00041109 0.00000018 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.25487927 -0.00062058 -0.00060155 0.00000037 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.25345940 0.00059733 0.00058796 0.00000035 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.20601998 -0.00017734 -0.00014661 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.15986938 -0.00015548 -0.00010231 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.13466141 -0.00003104 -0.00001623 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -1.00036781 0.00050846 0.00032905 0.00000017 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.99328945 0.00006998 0.00002326 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.93050594 -0.00115587 -0.00086027 0.00000099 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.92343768 0.00098510 0.00076904 0.00000076 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.91905707 -0.00156028 -0.00119988 0.00000187 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.84908152 0.00014538 0.00013672 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.81126345 -0.00012038 -0.00010604 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.75191101 -0.00000940 -0.00000590 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66875158 -0.00020631 -0.00021691 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66725150 -0.00029361 -0.00023934 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.66166881 0.00020226 0.00017580 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61989738 -0.00033796 -0.00035513 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61961375 -0.00021320 -0.00023058 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.61284204 -0.00023872 -0.00026499 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.59775199 0.00061030 0.00058716 0.00000036 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.58701150 -0.00070065 -0.00068489 0.00000048 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54994835 0.00009516 0.00008646 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53805546 -0.00012149 -0.00012156 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33465950 0.00078974 0.00072748 0.00000057 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.28716283 -0.00010662 -0.00011264 0.00000001 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28574297 0.00039023 0.00040944 0.00000016 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.23830354 -0.00017493 -0.00016189 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.17183889 -0.00011804 -0.00007145 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.14663092 -0.00002605 -0.00001201 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -1.01233732 0.00059521 0.00042122 0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.017 -1.00525896 0.00020161 0.00011075 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.94247545 -0.00107584 -0.00080971 0.00000087 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.93540719 0.00090792 0.00070925 0.00000064 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.93102658 -0.00104335 -0.00078524 0.00000082 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.86105103 0.00011097 0.00010027 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.82323296 -0.00011585 -0.00006972 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.76388051 -0.00000591 0.00000526 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.68072108 -0.00027625 -0.00021691 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67922101 -0.00015540 -0.00015364 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.67363831 0.00022145 0.00019053 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.63186689 -0.00020074 -0.00021299 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.63158326 -0.00048055 -0.00051709 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.62481155 -0.00019509 -0.00021330 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60972150 0.00062148 0.00059492 0.00000037 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59898101 -0.00043494 -0.00042320 0.00000018 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.56191786 0.00010955 0.00011467 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.55002497 -0.00008235 -0.00008197 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.34662901 0.00074963 0.00069563 0.00000052 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.29913234 -0.00050435 -0.00053425 0.00000027 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.29771248 0.00032242 0.00033287 0.00000011 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25027305 -0.00011538 -0.00010248 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.07779702 0.00011478 0.00005256 0.00000001 ATVX 1 Mu1.0002 Se1.024 -0.05557712 -0.00001124 -0.00000519 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.04774167 0.00001128 0.00000376 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.04666812 -0.00001428 -0.00000634 0.00000000 ATVX 1 Mu1.0005 Se1.024 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0.00000864 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.05921773 -0.00001980 0.00000678 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.06266307 -0.00004248 0.00001411 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.07282857 0.00001572 -0.00000604 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.07995067 -0.00000245 0.00000094 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.08288376 0.00000047 0.00000030 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.09100411 -0.00000066 0.00000026 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.09638491 -0.00001694 0.00001179 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.10072455 0.00001275 -0.00000613 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.10187747 -0.00000082 -0.00000020 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.11137155 0.00000192 -0.00000117 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.11897937 0.00000412 -0.00000388 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.12389539 0.00000004 -0.00000027 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.13439537 0.00000627 -0.00000619 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.14020393 -0.00000054 0.00000069 0.00000000 ATVX 1 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0.00000612 -0.00000887 0.00000000 ATVX 1 Mu1.0049 Se1.024 0.26081185 0.00002262 -0.00001497 0.00000000 ATVX 1 Mu1.0050 Se1.024 0.26434107 -0.00000424 -0.00000038 0.00000000 ATVX 1 Mu1.0051 Se1.024 0.26610884 -0.00001521 0.00001873 0.00000000 ATVX 1 Mu1.0052 Se1.024 0.26715804 0.00004586 -0.00008078 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.26834964 0.00000766 -0.00001779 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.27386357 0.00002385 -0.00001614 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.27727983 0.00007463 -0.00010476 -0.00000001 ATVX 1 Mu1.0056 Se1.024 0.27802115 -0.00003119 0.00003230 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.28014008 0.00001037 -0.00002970 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.28213007 0.00009598 -0.00011359 -0.00000001 ATVX 1 Mu1.0059 Se1.024 0.28500873 0.00033137 -0.00038875 -0.00000013 ATVX 1 Mu1.0060 Se1.024 0.28653204 0.00027135 -0.00032437 -0.00000009 ATVX 1 Mu1.0061 Se1.024 0.28834396 -0.00173886 0.00204375 -0.00000355 ATVX 1 Mu1.0062 Se1.024 0.29031064 -0.00055478 0.00065063 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Se2.022 In2.009 In1.017 0.05904877 -0.00001706 0.00000710 0.00000000 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.23709662 0.00099451 -0.00116159 -0.00000116 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.24415847 -0.00044972 0.00051424 -0.00000023 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.06331257 0.00008841 -0.00003063 0.00000000 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.24136042 0.00128833 -0.00157281 -0.00000203 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.24842227 -0.00073511 0.00086881 -0.00000064 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.10288738 0.00000748 -0.00000388 0.00000000 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.28093523 0.00071995 -0.00091123 -0.00000066 VJAIP 1 Mu1.0003 Se2.024 In2.009 In1.017 0.28799708 -0.00014535 0.00017441 -0.00000003 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.017 0.10984928 0.00001007 -0.00000374 0.00000000 VJAIP 1 Mu1.0002 Se2.025 In2.009 In1.017 0.28789713 0.00090246 -0.00116411 -0.00000105 VJAIP 1 Mu1.0003 Se2.025 In2.009 In1.017 0.29495898 -0.00026687 0.00033365 -0.00000009 VJAIP 1 Mu1.0001 Se2.026 In2.009 In1.017 0.13434225 -0.00002772 0.00001685 0.00000000 VJAIP 1 Mu1.0001 Se2.027 In2.009 In1.017 0.17481721 0.00000619 -0.00001093 0.00000000 VJAIP 1 Mu1.0001 Se2.028 In2.009 In1.017 0.22006367 0.00011555 -0.00010733 -0.00000001 VJAIP 1 Mu1.0001 Se2.029 In2.009 In1.017 0.25846338 -0.00012606 0.00012806 -0.00000002 VJAIP 1 Mu1.0001 Se2.030 In2.009 In1.017 0.28371065 0.00013287 -0.00013666 -0.00000002 VJAIP 1 Mu1.0001 Se2.031 In2.009 In1.017 0.29703492 0.00003920 -0.00005166 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29748562 0.00000094 -0.00001352 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26473768 0.00006347 -0.00008511 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29168764 -0.00010019 0.00014151 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.24979163 0.00002521 -0.00001995 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27674159 0.00000557 -0.00002635 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28753062 -0.00020774 0.00025288 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.21750807 0.00002745 -0.00001182 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.016 0.28736789 -0.00030167 0.00031111 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24445802 -0.00004556 0.00007139 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25524705 -0.00018653 0.00021413 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27669136 -0.00010566 0.00012628 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28732342 0.00015709 -0.00020373 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20553856 0.00007190 -0.00006518 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.27539838 -0.00029352 0.00029836 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23248851 -0.00009394 0.00012501 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.24327754 0.00006582 -0.00005644 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26472185 -0.00014598 0.00019242 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27535391 -0.00010181 0.00013571 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23680686 -0.00039018 0.00049381 -0.00000019 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26375682 0.00010603 -0.00011546 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27454585 0.00008247 -0.00014096 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29599016 0.00010354 -0.00012876 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22768535 0.00000308 0.00000588 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.013 0.29754517 -0.00164964 0.00205267 -0.00000339 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25463530 0.00015078 -0.00022523 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26542433 -0.00053217 0.00066283 -0.00000035 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28686864 0.00022172 -0.00031169 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29750070 -0.00009310 0.00011419 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19493741 -0.00003218 0.00003448 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.014 0.26479723 0.00083950 -0.00107238 -0.00000090 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.22188736 0.00001293 -0.00001689 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.014 0.29174718 -0.00030978 0.00038611 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.23267639 -0.00017558 0.00020947 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25412070 -0.00003807 0.00004432 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.26475276 0.00010026 -0.00011529 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.29090137 -0.00008758 0.00011873 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.17999136 -0.00008703 0.00009163 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.24985118 -0.00002515 0.00001587 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20694131 0.00001770 -0.00001752 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.27680113 0.00027827 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0.00085038 -0.00101081 -0.00000086 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.20817523 -0.00003404 0.00002647 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.014 0.27803505 0.00085404 -0.00106974 -0.00000091 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.23432384 0.00016750 -0.00020478 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.24887528 -0.00004292 0.00005179 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.25997642 0.00055040 -0.00072026 -0.00000040 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.014 0.28245582 -0.00012517 0.00022296 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.014 0.29502070 -0.00042166 0.00052353 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.12341383 -0.00029606 0.00022340 -0.00000007 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.19327365 -0.00026086 0.00025585 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15036378 -0.00003360 0.00003887 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.22022360 -0.00001828 0.00004678 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16115281 0.00033112 -0.00031056 -0.00000010 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.23101263 0.00049744 -0.00054298 -0.00000027 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.18259712 0.00045407 -0.00047895 -0.00000022 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.25245694 0.00037938 -0.00048194 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.19322918 0.00009474 -0.00009534 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.26308900 -0.00003015 0.00005515 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.21937779 -0.00020430 0.00024080 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.28923761 -0.00019988 0.00026964 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.23392923 0.00023565 -0.00025781 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.24503037 -0.00028375 0.00035964 -0.00000010 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.26750977 0.00004451 -0.00008202 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.28007465 0.00059007 -0.00075487 -0.00000045 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.29104001 -0.00081777 0.00105887 -0.00000087 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.015 0.29570663 0.00061096 -0.00079473 -0.00000049 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.09113026 -0.00033640 0.00018775 -0.00000006 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.16099008 -0.00093400 0.00080596 -0.00000075 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.11808021 0.00000950 -0.00001782 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.18794003 0.00023828 -0.00031822 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.12886924 0.00038537 -0.00030218 -0.00000012 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.19872906 0.00093082 -0.00095962 -0.00000089 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.15031356 0.00050770 -0.00045493 -0.00000023 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.22017338 0.00124124 -0.00136941 -0.00000170 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.16094562 0.00009830 -0.00007839 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.23080544 0.00044363 -0.00044883 -0.00000020 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.18709422 -0.00026643 0.00025112 -0.00000007 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.25695404 -0.00077479 0.00084641 -0.00000066 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.20164566 0.00038472 -0.00042855 -0.00000016 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.27150548 0.00123587 -0.00157156 -0.00000194 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.21274680 -0.00023688 0.00028873 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.016 0.28260662 -0.00050435 0.00067242 -0.00000034 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.23522620 -0.00001341 -0.00000956 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.24779108 0.00074242 -0.00095955 -0.00000071 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.25875645 -0.00096748 0.00119028 -0.00000115 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.26342307 0.00089540 -0.00111432 -0.00000100 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.27425984 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Mu2.0001 Se1.029 In2.006 In1.017 0.17512471 -0.00011918 0.00010271 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.24498453 -0.00087690 0.00098009 -0.00000086 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.18967615 0.00027085 -0.00029083 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.25953597 0.00157787 -0.00193201 -0.00000305 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.20077729 0.00014831 -0.00019086 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.27063711 0.00054092 -0.00075883 -0.00000041 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.22325669 0.00002706 -0.00003165 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.017 0.29311651 0.00018819 -0.00025635 -0.00000005 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.23582157 0.00030121 -0.00042661 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.24678694 -0.00009751 0.00014075 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.25145356 0.00049478 -0.00063317 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26229034 0.00002067 -0.00001375 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.27487825 0.00037047 -0.00045693 -0.00000017 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.28885188 -0.00003534 0.00005126 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.29287331 -0.00031142 0.00039576 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.24652989 -0.00100817 0.00114998 -0.00000116 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27347984 0.00017536 -0.00019192 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.28426887 -0.00024830 0.00033891 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.23824206 -0.00023113 0.00025885 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.26519201 0.00008795 -0.00010680 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.27598104 0.00040861 -0.00057532 -0.00000024 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.011 0.29742536 0.00008272 -0.00009812 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.16420421 -0.00003284 0.00002620 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.23406403 -0.00054928 0.00065416 -0.00000036 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.19115416 0.00054110 -0.00054907 -0.00000030 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.26101398 0.00027000 -0.00031884 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.20194319 -0.00047133 0.00051720 -0.00000024 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.27180301 -0.00000604 0.00002138 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.22338750 0.00044998 -0.00054772 -0.00000025 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.012 0.29324732 0.00009315 -0.00007732 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.23401956 -0.00023627 0.00027987 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.26016817 -0.00012509 0.00015301 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.27471961 0.00057820 -0.00069400 -0.00000040 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.28582074 -0.00058880 0.00074534 -0.00000044 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.15508269 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Mu2.0001 Se1.031 In2.007 In1.013 0.27669923 -0.00001022 0.00003445 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.013 0.29917863 0.00012505 -0.00014888 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.12233475 0.00009799 -0.00007420 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.19219457 -0.00004457 0.00005233 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.14928470 -0.00018218 0.00015596 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.21914452 -0.00000919 0.00003070 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.16007373 -0.00012930 0.00011531 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.22993355 -0.00017180 0.00021857 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.18151805 -0.00012226 0.00010372 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.25137787 -0.00004647 0.00006747 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.19215011 0.00026089 -0.00028507 -0.00000007 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.26200993 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Mu2.0002 Se1.025 In2.007 In1.015 0.20419847 -0.00005193 0.00004213 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.14512768 -0.00014146 0.00013671 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.21498750 0.00004040 -0.00005625 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.16657200 0.00030455 -0.00030405 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.23643182 0.00002767 -0.00002223 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.17720406 -0.00033498 0.00034278 -0.00000011 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.24706388 -0.00003709 0.00003854 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.20335266 -0.00016594 0.00018350 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.27321248 0.00000743 -0.00001216 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.21790410 0.00016192 -0.00013405 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.015 0.28776392 -0.00001475 -0.00001425 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.22900524 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Mu2.0002 Se1.026 In2.007 In1.016 0.18270394 0.00013110 -0.00013760 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.13428843 0.00036724 -0.00030134 -0.00000011 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.20414825 0.00013382 -0.00013670 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.14492049 -0.00041444 0.00037446 -0.00000016 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.21478031 -0.00028082 0.00029779 -0.00000008 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.016 0.17106909 -0.00020473 0.00015424 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.016 0.24092891 -0.00018775 0.00025351 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.016 0.18562053 0.00032248 -0.00035297 -0.00000011 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.016 0.25548035 0.00008197 -0.00008286 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.016 0.19672167 -0.00033575 0.00039669 -0.00000013 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.016 0.26658149 -0.00061067 0.00068419 -0.00000042 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.21920107 0.00012507 -0.00015289 -0.00000002 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.016 0.28906089 -0.00015846 0.00019551 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.23176595 0.00035112 -0.00050928 -0.00000018 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.24273132 -0.00006632 0.00003950 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.24739794 0.00038002 -0.00048542 -0.00000018 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.25823472 0.00019876 -0.00028452 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.27082263 0.00030625 -0.00033563 -0.00000010 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.016 0.28479627 0.00020844 -0.00017136 -0.00000004 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.016 0.28881769 -0.00031685 0.00041795 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.06313562 -0.00012464 0.00004043 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.13299545 -0.00015389 0.00013586 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 0.09008558 0.00012902 -0.00008776 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.15994540 0.00002488 0.00000700 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 0.10087461 -0.00018825 0.00010662 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.17073443 -0.00004195 0.00006951 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.12231892 0.00025056 -0.00019838 -0.00000005 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.017 0.19217874 0.00005289 -0.00003339 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.017 0.13295098 -0.00009412 0.00006111 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.017 0.20281080 -0.00016411 0.00018404 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.017 0.15909958 -0.00011191 0.00007887 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.017 0.22895940 -0.00016464 0.00019391 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.017 0.17365102 0.00031299 -0.00032161 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.017 0.24351085 0.00001357 0.00001743 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.017 0.18475216 0.00000684 -0.00005042 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.017 0.25461198 -0.00042597 0.00052106 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.017 0.20723156 -0.00000008 0.00000828 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.017 0.27709138 -0.00008111 0.00009888 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.017 0.21979645 0.00031500 -0.00044142 -0.00000014 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.017 0.28965627 -0.00008395 0.00017306 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.23076181 0.00024384 -0.00027212 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.23542843 0.00055650 -0.00065880 -0.00000037 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.24626521 0.00002908 -0.00000977 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.25885312 0.00038601 -0.00043430 -0.00000017 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.27282676 -0.00003867 0.00008463 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.27684818 -0.00046144 0.00054354 -0.00000025 VJAIP 2 Mu2.0001 Se1.040 In2.007 In1.017 0.29316017 -0.00038620 0.00047364 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.009 0.28645485 0.00027997 -0.00035446 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.20716605 -0.00065608 0.00069015 -0.00000045 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.010 0.27702587 -0.00005209 0.00004830 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.23411600 0.00009780 -0.00010190 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.24490503 -0.00005358 0.00006889 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.010 0.26634934 0.00023975 -0.00029042 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.010 0.27698140 0.00002827 -0.00002329 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.19887822 -0.00016236 0.00016907 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.011 0.26873804 0.00015453 -0.00019605 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.22582817 0.00005172 -0.00005481 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.011 0.29568799 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Mu2.0002 Se1.027 In2.008 In1.012 0.25388348 0.00027925 -0.00033495 -0.00000009 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.19465572 -0.00007021 0.00007478 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.26451554 0.00006380 -0.00006577 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.22080432 -0.00009436 0.00010771 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.012 0.29066414 -0.00024216 0.00030155 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.23535576 0.00018020 -0.00019747 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.24645690 -0.00026644 0.00031538 -0.00000008 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.26893630 0.00003048 -0.00003782 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.012 0.28150119 0.00042050 -0.00056948 -0.00000024 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.012 0.29246655 0.00019587 -0.00022869 -0.00000004 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.012 0.29713317 0.00012113 -0.00021831 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.11571885 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Mu2.0001 Se1.030 In2.008 In1.013 0.22623425 0.00015817 -0.00020164 -0.00000003 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.013 0.29609407 -0.00035791 0.00044528 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.23733539 0.00001547 -0.00001249 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.25981479 0.00011062 -0.00012788 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.27237967 0.00010632 -0.00013745 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.28334503 0.00082493 -0.00108337 -0.00000089 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.28801165 0.00075412 -0.00097498 -0.00000074 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.013 0.29884843 -0.00015570 0.00017906 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.08297091 0.00005189 -0.00002824 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.15283073 -0.00007409 0.00006112 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.10992086 0.00003241 -0.00002747 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.17978068 0.00010413 -0.00009411 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.12070989 -0.00010775 0.00008097 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.19056971 -0.00012832 0.00013349 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.14215420 -0.00011115 0.00008985 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.21201402 0.00007820 -0.00007705 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.15278626 0.00008087 -0.00008371 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.22264608 0.00010810 -0.00012528 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.17893487 0.00007081 -0.00006931 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.014 0.24879469 -0.00006358 0.00006897 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.014 0.19348631 0.00006049 -0.00007776 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.014 0.26334613 0.00019725 -0.00022116 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.014 0.20458745 0.00033509 -0.00040951 -0.00000014 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.014 0.27444727 0.00011937 -0.00016398 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.22706685 -0.00011115 0.00018655 -0.00000002 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.014 0.29692667 -0.00006503 0.00010137 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.23963173 -0.00009130 0.00008628 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.25059709 0.00037752 -0.00046858 -0.00000018 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.25526371 -0.00010162 0.00008471 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.26610049 0.00023565 -0.00025730 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.014 0.27868840 0.00012022 -0.00015411 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.014 0.29266204 -0.00015222 0.00021148 -0.00000003 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.014 0.29668347 -0.00004317 0.00003240 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.06802486 -0.00016915 0.00007357 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.13788468 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Mu2.0002 Se1.030 In2.008 In1.015 0.24840008 0.00018483 -0.00021399 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.18964140 -0.00035501 0.00039117 -0.00000014 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.25950122 -0.00015049 0.00017983 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.21212080 -0.00006735 0.00005832 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.015 0.28198062 -0.00001415 0.00000767 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.22468568 0.00021837 -0.00025575 -0.00000006 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.015 0.29454550 0.00008917 -0.00011176 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.23565104 -0.00013852 0.00016438 -0.00000002 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.24031766 0.00020294 -0.00025760 -0.00000005 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.25115444 0.00003589 -0.00007408 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.26374235 -0.00004142 0.00003230 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.27771599 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Mu2.0002 Se1.028 In2.008 In1.016 0.17541647 0.00000186 0.00000664 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.13170525 -0.00007532 0.00003602 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.20156507 -0.00015304 0.00015488 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.14625669 0.00047398 -0.00042762 -0.00000020 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.21611651 0.00041498 -0.00047184 -0.00000020 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.15735783 -0.00026757 0.00027240 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.22721765 -0.00042705 0.00047722 -0.00000020 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.17983723 0.00002321 -0.00003043 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.24969705 -0.00017300 0.00019432 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.19240211 0.00028530 -0.00036715 -0.00000010 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.26226193 0.00032492 -0.00040020 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.20336748 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Mu2.0002 Se1.025 In2.009 In1.011 0.27921827 -0.00003636 0.00002958 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22014747 0.00039801 -0.00044969 -0.00000018 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.011 0.29000730 0.00043675 -0.00050981 -0.00000022 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24159179 -0.00018883 0.00024459 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25222385 -0.00023780 0.00023909 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.27837245 0.00003837 -0.00005183 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29292389 0.00017257 -0.00018691 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.10837064 -0.00001042 0.00000706 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.012 0.17823046 0.00000716 -0.00000813 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.13532059 0.00005154 -0.00004474 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.20518041 0.00017703 -0.00018316 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.14610962 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Mu2.0001 Se1.032 In2.009 In1.012 0.25246658 0.00022732 -0.00025401 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.26503146 -0.00002559 0.00002525 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.27599682 0.00108966 -0.00136345 -0.00000149 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.28066344 0.00048688 -0.00062830 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29150022 0.00005424 -0.00006512 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.09924912 -0.00040317 0.00025198 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.16910894 -0.00012130 0.00011941 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.12619907 -0.00019570 0.00014615 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.19605889 -0.00005353 0.00004624 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.13698810 -0.00003703 0.00005207 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.20684792 0.00055486 -0.00058726 -0.00000033 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.15843242 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Mu2.0001 Se1.034 In2.009 In1.013 0.26687531 -0.00032840 0.00037791 -0.00000012 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27154193 0.00109389 -0.00141911 -0.00000155 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28237870 0.00026456 -0.00037516 -0.00000010 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.013 0.29496662 -0.00052153 0.00063791 -0.00000033 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.06650118 0.00016273 -0.00006882 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.13636100 -0.00031866 0.00026488 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09345113 -0.00047585 0.00028075 -0.00000013 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.16331096 0.00039172 -0.00037730 -0.00000015 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10424016 0.00078703 -0.00051360 -0.00000040 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.17409999 -0.00019726 0.00016885 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.12568448 -0.00039588 0.00029695 -0.00000012 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.19554430 0.00031503 -0.00033325 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.13631654 -0.00059158 0.00049014 -0.00000029 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.20617636 0.00033100 -0.00032998 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16246514 0.00030897 -0.00028415 -0.00000009 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.23232496 -0.00031871 0.00037534 -0.00000012 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.17701658 -0.00087922 0.00085808 -0.00000075 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.24687640 0.00086063 -0.00103522 -0.00000089 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.18811772 -0.00145177 0.00148783 -0.00000216 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.25797754 0.00044282 -0.00049560 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21059712 -0.00033541 0.00036234 -0.00000012 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.28045694 0.00003429 -0.00003862 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.22316200 -0.00019499 0.00020702 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.014 0.29302182 0.00027724 -0.00034017 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.23412737 -0.00125580 0.00145706 -0.00000183 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.23879399 -0.00131701 0.00153532 -0.00000202 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.24963076 0.00019623 -0.00030389 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.26221868 -0.00112901 0.00136035 -0.00000154 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.27619231 0.00063104 -0.00080269 -0.00000051 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28021374 -0.00032217 0.00040434 -0.00000013 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.014 0.29652573 -0.00100865 0.00130736 -0.00000132 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05155513 -0.00005990 0.00002013 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.12141495 0.00013038 -0.00009920 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.07850508 0.00022461 -0.00011403 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.14836491 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Mu2.0002 Se1.031 In2.009 In1.015 0.24303149 -0.00001466 0.00002613 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.19565107 0.00001529 -0.00000379 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.26551089 0.00002169 -0.00002278 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.20821595 0.00007712 -0.00008574 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.27807577 -0.00011393 0.00013649 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.21918132 0.00108233 -0.00122109 -0.00000132 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.015 0.28904114 0.00014679 -0.00017803 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.22384794 0.00067142 -0.00077590 -0.00000052 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.015 0.29370776 -0.00008074 0.00008838 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.23468472 0.00053296 -0.00058747 -0.00000031 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.24727263 0.00045407 -0.00053314 -0.00000024 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26124626 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0.00115758 -0.00119364 -0.00000138 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.25675757 0.00091356 -0.00106148 -0.00000097 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19156437 0.00039981 -0.00044608 -0.00000018 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.26142419 0.00046184 -0.00055428 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20240115 0.00038305 -0.00036817 -0.00000014 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27226097 0.00015906 -0.00014539 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.21498906 0.00028023 -0.00030623 -0.00000009 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.28484888 0.00026594 -0.00029102 -0.00000008 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.22896270 -0.00024433 0.00029667 -0.00000007 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.016 0.29882252 -0.00032523 0.00040744 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.23298412 0.00002569 -0.00001946 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.24929611 0.00060211 -0.00071940 -0.00000043 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27052545 -0.00057372 0.00072183 -0.00000041 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.016 0.29485885 0.00029708 -0.00038156 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.00730205 0.00006285 -0.00000303 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.07716188 -0.00012405 0.00006224 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03425201 -0.00005351 0.00001190 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10411183 0.00026468 -0.00017389 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.04504104 -0.00001538 0.00000844 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.11490086 -0.00052312 0.00035135 -0.00000018 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.06648535 -0.00016029 0.00007082 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.13634517 0.00016870 -0.00013582 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.07711741 -0.00055156 0.00027231 -0.00000015 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.14697723 0.00045371 -0.00037202 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10326601 0.00012117 -0.00007899 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.17312584 -0.00016760 0.00016244 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.11781745 -0.00025220 0.00018032 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.18767728 0.00054545 -0.00055416 -0.00000030 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.12891859 -0.00050816 0.00039540 -0.00000020 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.19877841 0.00076897 -0.00077428 -0.00000060 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15139799 -0.00006193 0.00006664 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.22125782 0.00012839 -0.00013784 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.16396288 -0.00013049 0.00012568 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.23382270 0.00009333 -0.00010582 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.17492824 0.00009853 -0.00010742 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.24478806 0.00065763 -0.00074138 -0.00000049 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.17959486 -0.00038603 0.00038191 -0.00000015 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.24945468 0.00060645 -0.00068854 -0.00000042 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19043164 0.00006860 -0.00009017 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26029146 0.00010634 -0.00008103 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20301955 -0.00031308 0.00033188 -0.00000010 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.27287937 0.00078359 -0.00094333 -0.00000074 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.21699319 0.00027355 -0.00029517 -0.00000008 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.28685301 -0.00037445 0.00046318 -0.00000017 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22101461 -0.00009739 0.00010864 -0.00000001 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29087443 -0.00024345 0.00032546 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23732661 -0.00034794 0.00038871 -0.00000014 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.25855594 -0.00025519 0.00030535 -0.00000008 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28288934 0.00011761 -0.00014406 -0.00000002 VJAIP 2 Mu2.0001 Se1.043 In2.009 In1.017 0.29867577 0.00050088 -0.00063154 -0.00000032 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.24565986 0.00026572 -0.00034487 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.27694175 0.00017853 -0.00023698 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.23653835 -0.00018477 0.00020320 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.26782023 -0.00007698 0.00008601 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.22741683 0.00024867 -0.00030558 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.013 In1.013 0.29727665 0.00008683 -0.00013999 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.25869871 0.00038583 -0.00049810 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.28611609 0.00012537 -0.00015997 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27782826 -0.00027127 0.00035477 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20379041 -0.00024251 0.00026745 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.27365023 0.00062812 -0.00073638 -0.00000046 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23507229 -0.00022138 0.00025842 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28427957 -0.00031544 0.00041420 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19466889 -0.00016402 0.00018127 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.26452871 -0.00023754 0.00029223 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22595077 0.00024906 -0.00029592 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.29581059 0.00000744 -0.00001733 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27515805 0.00019515 -0.00023458 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16192095 -0.00040777 0.00038057 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.23178077 0.00044517 -0.00049765 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19320283 0.00016866 -0.00018771 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.26306266 0.00001918 -0.00000521 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24241011 0.00058046 -0.00069321 -0.00000040 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.26838953 -0.00025566 0.00033329 -0.00000009 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29524315 0.00052699 -0.00066230 -0.00000035 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27117004 -0.00003609 0.00004823 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26288221 0.00025135 -0.00031918 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29416409 -0.00003266 0.00001946 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.18884436 0.00023165 -0.00024187 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.25870418 0.00009472 -0.00010746 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22012624 0.00022337 -0.00026330 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.28998606 0.00030917 -0.00037871 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.26933352 0.00025803 -0.00033351 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.012 0.29531293 -0.00003436 0.00004377 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.17972284 -0.00012668 0.00012902 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.24958266 -0.00011078 0.00013346 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21100472 -0.00023679 0.00026850 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28086455 -0.00024929 0.00030671 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26021200 -0.00011469 0.00013422 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.28619142 -0.00022186 0.00029827 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.14697490 0.00018858 -0.00016430 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.21683472 -0.00006358 0.00007586 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.17825678 -0.00023199 0.00024041 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.24811661 0.00006932 -0.00008630 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.22746406 -0.00049517 0.00057283 -0.00000028 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.014 0.29732389 0.00009850 -0.00011245 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25344348 0.00012542 -0.00015651 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28029710 -0.00031407 0.00038995 -0.00000012 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.28779623 -0.00051147 0.00065300 -0.00000033 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29543025 -0.00004675 0.00007633 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13202885 0.00002756 -0.00002513 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.20188867 0.00006782 -0.00007412 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16331074 0.00021686 -0.00020685 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.23317056 0.00004699 -0.00004575 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21251801 0.00032230 -0.00036581 -0.00000012 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.28237784 0.00006180 -0.00007732 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.23849743 0.00005413 -0.00006841 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.26535105 0.00005723 -0.00007231 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.27285019 0.00018014 -0.00022475 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28048420 0.00011534 -0.00015009 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.23888647 -0.00002552 0.00003613 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27016836 0.00008874 -0.00009900 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23059864 0.00018979 -0.00022897 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26188053 -0.00000609 -0.00001272 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.15656079 0.00023795 -0.00021929 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.22642061 0.00060654 -0.00066210 -0.00000040 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.18784267 0.00028063 -0.00029777 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.25770249 0.00076299 -0.00087422 -0.00000067 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.23704995 0.00022463 -0.00027769 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26302937 -0.00008730 0.00011764 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.28988299 -0.00033209 0.00041957 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.012 0.29738212 0.00004286 -0.00005785 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.14743927 -0.00019284 0.00017216 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.21729909 -0.00035200 0.00039781 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.17872116 -0.00029708 0.00029658 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.24858098 -0.00066264 0.00077570 -0.00000051 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.22792844 -0.00008004 0.00008626 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.013 0.29778826 -0.00022844 0.00031200 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25390785 -0.00020720 0.00027181 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28076147 0.00026068 -0.00033729 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.28826061 -0.00014435 0.00018833 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29589463 0.00004813 -0.00006673 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11469133 0.00011078 -0.00007549 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.18455115 0.00040122 -0.00038781 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14597322 -0.00034529 0.00030150 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.21583304 0.00003512 -0.00002979 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19518050 -0.00040413 0.00042823 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.26504032 -0.00038588 0.00045407 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22115991 0.00017369 -0.00019224 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29101973 0.00016732 -0.00021635 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.24801354 -0.00010961 0.00012442 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25551267 -0.00041249 0.00050377 -0.00000021 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26314669 0.00009107 -0.00009721 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28675526 -0.00075931 0.00095883 -0.00000073 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.09974528 0.00009011 -0.00006057 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.16960510 0.00010096 -0.00009704 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13102717 0.00034693 -0.00027692 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20088699 0.00029167 -0.00029682 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18023445 0.00036462 -0.00037597 -0.00000014 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25009427 0.00035985 -0.00042231 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.20621386 0.00000869 -0.00001502 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.27607368 0.00007621 -0.00010790 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23306749 -0.00006034 0.00006839 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24056662 0.00020437 -0.00024146 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.24820064 -0.00000573 -0.00000226 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27180921 0.00049841 -0.00061542 -0.00000031 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29228384 -0.00028413 0.00035750 -0.00000010 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.015 0.29654765 0.00008742 -0.00010794 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.06746171 0.00009157 -0.00004338 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.13732154 0.00026118 -0.00021289 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.09874360 0.00028604 -0.00017909 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.16860342 0.00056483 -0.00050778 -0.00000029 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.14795088 0.00023526 -0.00021497 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.21781070 0.00035169 -0.00039604 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.17393029 -0.00004195 0.00003930 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.24379011 -0.00002828 0.00000059 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20078392 -0.00012645 0.00013659 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.27064374 -0.00035916 0.00041786 -0.00000015 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.20828305 0.00011991 -0.00013182 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.27814287 0.00017323 -0.00020473 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.21591707 -0.00006829 0.00007010 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.28577689 -0.00011907 0.00014344 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.23952564 0.00036570 -0.00042063 -0.00000015 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26000028 -0.00020323 0.00024809 -0.00000005 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.26426408 0.00015547 -0.00018406 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.22691696 0.00008161 -0.00009345 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.010 0.29677678 0.00038064 -0.00049846 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.25819885 0.00008196 -0.00009464 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.21862913 -0.00004159 0.00004411 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.28848895 0.00042177 -0.00056653 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.24991102 0.00006262 -0.00007999 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.011 0.29911830 -0.00005717 0.00007321 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14459128 0.00000794 -0.00001240 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.21445110 0.00066908 -0.00072273 -0.00000048 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17587316 0.00008931 -0.00009848 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.24573299 0.00065634 -0.00073506 -0.00000048 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22508044 -0.00002411 0.00002421 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.012 0.29494027 -0.00017831 0.00019149 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25105986 -0.00003339 0.00005069 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.27791348 -0.00002970 0.00004822 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28541261 -0.00006912 0.00009168 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29304663 0.00012998 -0.00017181 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13546976 -0.00025967 0.00022021 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20532958 -0.00028855 0.00033166 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16675165 -0.00009379 0.00008836 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.23661147 -0.00051751 0.00059646 -0.00000031 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21595893 0.00007356 -0.00008100 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28581875 0.00030627 -0.00033776 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24193834 -0.00009918 0.00013084 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26879197 0.00045988 -0.00058405 -0.00000027 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27629110 0.00006511 -0.00008206 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28392512 -0.00006735 0.00007262 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10272182 -0.00023912 0.00015844 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17258164 0.00055600 -0.00052600 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13400371 -0.00014071 0.00011013 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20386353 0.00013481 -0.00012358 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18321099 0.00023153 -0.00023027 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25307081 -0.00051393 0.00056663 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.20919040 -0.00008510 0.00010737 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.27905022 0.00025248 -0.00032714 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23604403 0.00037741 -0.00044143 -0.00000017 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24354316 0.00024732 -0.00028982 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25117718 -0.00024450 0.00027550 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27478575 -0.00001421 0.00001348 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29526039 -0.00045674 0.00056845 -0.00000026 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.014 0.29952419 -0.00046093 0.00060512 -0.00000028 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.08777577 0.00012768 -0.00007501 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.15763560 0.00002559 -0.00002144 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.11905766 0.00013687 -0.00010038 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.18891748 0.00022087 -0.00022248 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.16826494 -0.00010193 0.00009218 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.23812476 0.00027331 -0.00031083 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19424435 0.00002257 -0.00002824 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.26410417 0.00002363 -0.00003619 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22109798 -0.00022626 0.00025927 -0.00000006 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29095780 0.00008059 -0.00010748 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.22859711 -0.00015560 0.00017824 -0.00000003 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.015 0.29845693 0.00018881 -0.00023507 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23623113 0.00015920 -0.00017319 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.25983970 0.00008954 -0.00010772 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28031434 0.00031760 -0.00038996 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28457814 0.00026155 -0.00034131 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05549221 0.00011086 -0.00004220 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.12535203 0.00039869 -0.00030044 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08677409 0.00012071 -0.00006974 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.15663391 0.00066583 -0.00057479 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13598137 -0.00006660 0.00004685 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.20584119 -0.00002238 0.00000620 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16196078 0.00001354 -0.00000876 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.23182060 0.00000461 -0.00003904 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.18881441 -0.00018577 0.00019698 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.25867423 -0.00061543 0.00072070 -0.00000044 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.19631354 -0.00012278 0.00012880 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.26617336 -0.00008698 0.00010553 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20394756 0.00016796 -0.00017476 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.27380738 0.00033122 -0.00037344 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.22755614 0.00007316 -0.00008257 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.016 0.29741596 0.00082135 -0.00098835 -0.00000081 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.24803077 0.00028150 -0.00033184 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25229457 0.00020319 -0.00024648 -0.00000005 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29186938 0.00010066 -0.00012384 -0.00000001 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.016 0.29883129 0.00012218 -0.00014955 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.04352270 -0.00003661 0.00001011 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.11338252 0.00038293 -0.00026825 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07480458 -0.00000670 0.00000106 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.14466440 0.00040258 -0.00032470 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.12401186 0.00008465 -0.00006630 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.19387168 -0.00024654 0.00022671 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.14999127 -0.00002820 0.00003120 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.21985110 0.00007273 -0.00010415 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.17684490 0.00006457 -0.00005821 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.24670472 -0.00059790 0.00070264 -0.00000042 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.18434403 0.00004265 -0.00004178 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.25420385 -0.00026178 0.00030766 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19197805 -0.00004361 0.00004268 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.26183787 0.00040908 -0.00044542 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21558663 0.00000694 -0.00000574 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.28544645 0.00027358 -0.00030699 -0.00000008 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23606126 -0.00009133 0.00010506 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24032506 -0.00009946 0.00011866 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.27989987 -0.00006001 0.00007595 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28686178 -0.00006766 0.00008508 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24668851 -0.00025786 0.00033606 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27797040 -0.00006809 0.00013049 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19011098 0.00099587 -0.00107002 -0.00000107 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.25997081 0.00283846 -0.00340055 -0.00000965 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22139287 0.00066184 -0.00076512 -0.00000051 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29125269 0.00192705 -0.00233911 -0.00000451 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27060015 0.00068923 -0.00103311 -0.00000071 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29657956 0.00021398 -0.00027168 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23066339 -0.00108157 0.00128008 -0.00000138 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26194527 -0.00004529 0.00011960 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17408586 0.00011252 -0.00010357 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24394568 -0.00077929 0.00085950 -0.00000067 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20536774 0.00022986 -0.00024872 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27522756 0.00000860 -0.00007508 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25457502 0.00067086 -0.00094173 -0.00000063 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28055443 -0.00037078 0.00050833 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.15806073 -0.00097429 0.00087064 -0.00000085 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.22792055 -0.00023722 0.00030240 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.18934261 0.00069874 -0.00077657 -0.00000054 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.25920244 0.00011323 -0.00009161 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.23854989 0.00161258 -0.00190591 -0.00000307 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.26452931 -0.00087026 0.00122866 -0.00000107 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29138293 0.00176119 -0.00215879 -0.00000380 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.29888206 -0.00087047 0.00109609 -0.00000095 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26109982 0.00011577 -0.00006847 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29238170 -0.00011086 0.00022153 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19129954 -0.00063746 0.00067868 -0.00000043 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26115937 0.00035213 -0.00052513 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22258143 0.00000729 0.00003290 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29244125 -0.00039047 0.00037600 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27178871 0.00026957 -0.00043505 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29776812 -0.00007370 0.00006196 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13472201 0.00025383 -0.00021951 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.20458184 0.00024532 -0.00032395 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16600390 0.00037561 -0.00037558 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23586372 0.00071410 -0.00085786 -0.00000061 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21521118 0.00045557 -0.00065386 -0.00000030 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.28507100 0.00019386 -0.00043011 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24119059 -0.00006749 0.00006964 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.26804422 -0.00033961 0.00045654 -0.00000016 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.27554335 -0.00000495 -0.00000754 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28317737 -0.00027837 0.00029100 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11869689 -0.00069880 0.00048673 -0.00000034 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18855671 -0.00026871 0.00029696 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14997877 0.00056614 -0.00055129 -0.00000031 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21983859 0.00015021 -0.00014425 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19918605 0.00116095 -0.00131367 -0.00000153 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26904587 0.00013254 -0.00011229 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22516546 -0.00060827 0.00077130 -0.00000047 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29502529 -0.00023903 0.00032949 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25201909 0.00130141 -0.00151792 -0.00000198 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25951822 -0.00061304 0.00072669 -0.00000045 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26715224 -0.00058378 0.00060850 -0.00000036 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29076082 0.00101807 -0.00129062 -0.00000131 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.07933304 -0.00017033 0.00007024 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.14919287 -0.00002156 0.00000685 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.11061493 0.00025552 -0.00019675 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.18047475 0.00014558 -0.00014549 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.15982221 0.00055404 -0.00058265 -0.00000032 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.22968203 0.00011805 -0.00016733 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.18580162 -0.00010134 0.00010025 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.25566144 -0.00003010 0.00002875 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.21265525 0.00040830 -0.00043171 -0.00000018 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.28251507 -0.00000282 0.00001306 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.22015438 -0.00020911 0.00022492 -0.00000005 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.29001420 0.00006990 -0.00008778 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.22778840 -0.00033034 0.00031678 -0.00000010 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.29764822 -0.00002277 0.00001177 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.25139697 0.00008231 -0.00010328 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.27187161 0.00027083 -0.00032295 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.27613541 -0.00042972 0.00055464 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24463009 0.00035135 -0.00040137 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27591198 -0.00035058 0.00041525 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17482982 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Mu2.0002 Se1.032 In2.006 In1.017 0.29311651 -0.00002005 -0.00004475 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.017 0.23582157 -0.00059495 0.00073801 -0.00000044 VJAIM 2 Mu2.0001 Se1.034 In2.006 In1.017 0.24678694 0.00012494 -0.00014979 -0.00000002 VJAIM 2 Mu2.0001 Se1.035 In2.006 In1.017 0.25145356 -0.00097463 0.00121247 -0.00000118 VJAIM 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26229034 0.00016282 -0.00021026 -0.00000003 VJAIM 2 Mu2.0001 Se1.037 In2.006 In1.017 0.27487825 -0.00062745 0.00082637 -0.00000052 VJAIM 2 Mu2.0001 Se1.038 In2.006 In1.017 0.28885188 0.00008740 -0.00007256 -0.00000001 VJAIM 2 Mu2.0001 Se1.039 In2.006 In1.017 0.29287331 0.00059962 -0.00072362 -0.00000043 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.010 0.24652989 0.00136915 -0.00157297 -0.00000215 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27347984 -0.00013848 0.00019074 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.010 0.28426887 0.00039140 -0.00049669 -0.00000019 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.011 0.23824206 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Mu2.0002 Se1.026 In2.007 In1.014 0.22993355 0.00008249 -0.00010830 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.014 0.18151805 0.00017329 -0.00016711 -0.00000003 VJAIM 2 Mu2.0002 Se1.027 In2.007 In1.014 0.25137787 0.00000624 -0.00000570 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.014 0.19215011 0.00013639 -0.00016054 -0.00000002 VJAIM 2 Mu2.0002 Se1.028 In2.007 In1.014 0.26200993 -0.00020977 0.00023120 -0.00000005 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.014 0.21829871 -0.00008386 0.00009842 -0.00000001 VJAIM 2 Mu2.0002 Se1.029 In2.007 In1.014 0.28815853 -0.00006642 0.00007766 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.014 0.23285015 0.00020904 -0.00021240 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.014 0.24395129 0.00051349 -0.00055825 -0.00000029 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.014 0.26643069 0.00064217 -0.00077215 -0.00000050 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.014 0.27899557 0.00014082 -0.00014998 -0.00000002 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.014 0.28996094 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Mu2.0001 Se1.030 In2.007 In1.016 0.18562053 -0.00062686 0.00059479 -0.00000037 VJAIM 2 Mu2.0002 Se1.030 In2.007 In1.016 0.25548035 0.00003546 -0.00002375 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.016 0.19672167 -0.00030097 0.00031363 -0.00000009 VJAIM 2 Mu2.0002 Se1.031 In2.007 In1.016 0.26658149 -0.00076796 0.00088973 -0.00000068 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.016 0.21920107 -0.00038955 0.00045192 -0.00000018 VJAIM 2 Mu2.0002 Se1.032 In2.007 In1.016 0.28906089 -0.00016384 0.00016122 -0.00000003 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.016 0.23176595 -0.00067071 0.00084320 -0.00000057 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.016 0.24273132 -0.00021390 0.00025847 -0.00000006 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.016 0.24739794 -0.00107922 0.00138281 -0.00000149 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.016 0.25823472 -0.00011834 0.00010535 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.016 0.27082263 -0.00051354 0.00071227 -0.00000037 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.016 0.28479627 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Mu2.0001 Se1.040 In2.009 In1.014 0.29652573 -0.00076907 0.00094618 -0.00000073 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05155513 0.00009611 -0.00003219 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.015 0.12141495 0.00002379 -0.00001704 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.015 0.07850508 -0.00008423 0.00004136 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.015 0.14836491 -0.00002416 0.00002259 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.08929411 0.00011884 -0.00006614 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.015 0.15915394 -0.00007766 0.00006322 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11073843 -0.00013360 0.00009111 -0.00000001 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.015 0.18059825 -0.00003605 0.00003420 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12137049 0.00064149 -0.00046988 -0.00000030 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.015 0.19123031 0.00007507 -0.00007357 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.14751909 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Mu2.0001 Se1.035 In2.009 In1.015 0.22384794 -0.00005647 0.00006887 0.00000000 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.015 0.29370776 0.00007907 -0.00009264 -0.00000001 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.23468472 -0.00070445 0.00080707 -0.00000057 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.24727263 0.00018125 -0.00020974 -0.00000004 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26124626 -0.00026264 0.00031670 -0.00000008 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.26526769 0.00011407 -0.00014081 -0.00000002 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.015 0.28157968 0.00075462 -0.00093640 -0.00000071 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.01927156 -0.00003297 0.00000385 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.08913138 0.00001699 -0.00000843 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.04622152 0.00001563 -0.00000580 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.016 0.11608134 0.00018458 -0.00012518 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.016 0.05701055 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Mu2.0001 Se1.032 In2.009 In1.016 0.16336750 -0.00043204 0.00040277 -0.00000017 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.016 0.23322732 0.00010167 -0.00008501 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.17593238 0.00003751 -0.00002421 0.00000000 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.016 0.24579221 0.00000034 -0.00000301 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.18689775 -0.00042524 0.00044591 -0.00000019 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.016 0.25675757 0.00126043 -0.00144135 -0.00000182 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19156437 0.00028602 -0.00026129 -0.00000007 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.016 0.26142419 0.00088767 -0.00102480 -0.00000091 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20240115 -0.00054034 0.00058653 -0.00000032 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27226097 0.00003812 -0.00004648 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.21498906 0.00038932 -0.00042619 -0.00000017 VJAIM 2 Mu2.0002 Se1.037 In2.009 In1.016 0.28484888 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Mu2.0001 Se1.038 In2.009 In1.017 0.21699319 -0.00031240 0.00035129 -0.00000011 VJAIM 2 Mu2.0002 Se1.038 In2.009 In1.017 0.28685301 -0.00057101 0.00068821 -0.00000039 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22101461 0.00005941 -0.00005944 0.00000000 VJAIM 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29087443 0.00015149 -0.00017865 -0.00000003 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23732661 0.00024567 -0.00029385 -0.00000007 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.25855594 0.00052037 -0.00061222 -0.00000032 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28288934 -0.00020714 0.00024875 -0.00000005 VJAIM 2 Mu2.0001 Se1.043 In2.009 In1.017 0.29867577 -0.00070701 0.00090809 -0.00000064 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.23653835 0.00011117 -0.00011021 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.26782023 -0.00001976 0.00004774 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.28611609 0.00007018 -0.00007535 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27782826 0.00051794 -0.00066120 -0.00000034 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20379041 0.00060390 -0.00064503 -0.00000039 VJAIM 2 Mu2.0002 Se2.014 In1.014 In1.012 0.27365023 0.00022678 -0.00027760 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23507229 0.00028312 -0.00032105 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28427957 -0.00000265 0.00000236 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19466889 -0.00052044 0.00054875 -0.00000029 VJAIM 2 Mu2.0002 Se2.014 In1.014 In1.013 0.26452871 -0.00023081 0.00030102 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22595077 -0.00023319 0.00026637 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.014 In1.013 0.29581059 0.00031680 -0.00040689 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27515805 0.00023914 -0.00029061 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27117004 0.00001495 -0.00002539 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26288221 -0.00033819 0.00041816 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29416409 0.00014525 -0.00017493 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.18884436 -0.00032841 0.00033437 -0.00000011 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.25870418 0.00002395 -0.00002880 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22012624 -0.00004101 0.00003507 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.012 0.28998606 0.00040978 -0.00049440 -0.00000020 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.26933352 0.00001352 -0.00002005 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.012 0.29531293 0.00002787 -0.00003054 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.17972284 0.00015027 -0.00015150 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.24958266 -0.00006028 0.00006661 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21100472 0.00006356 -0.00007760 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28086455 -0.00027663 0.00034000 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26021200 -0.00014839 0.00017786 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.28619142 0.00011093 -0.00012994 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.14697490 -0.00032639 0.00027685 -0.00000009 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.21683472 -0.00000959 0.00001009 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.17825678 -0.00020443 0.00019526 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.24811661 0.00019978 -0.00022251 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.22746406 -0.00000200 0.00000157 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.015 In1.014 0.29732389 0.00034055 -0.00040352 -0.00000014 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25344348 -0.00023460 0.00027829 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28029710 0.00031492 -0.00038822 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.28779623 0.00022982 -0.00029197 -0.00000007 VJAIM 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29543025 -0.00019264 0.00024089 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.23888647 0.00002356 -0.00002893 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27016836 -0.00000864 0.00002298 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23059864 -0.00027711 0.00031525 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26188053 0.00016096 -0.00019031 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.15656079 -0.00024904 0.00021894 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.22642061 -0.00040971 0.00044043 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.18784267 0.00003617 -0.00004856 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.012 0.25770249 0.00029547 -0.00033747 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.23704995 0.00000106 -0.00001031 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26302937 -0.00005096 0.00006772 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.012 0.28988299 0.00034820 -0.00043221 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.012 0.29738212 0.00010794 -0.00013959 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.14743927 0.00009625 -0.00008849 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.21729909 0.00011848 -0.00012990 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.17872116 -0.00003262 0.00002074 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.24858098 -0.00008431 0.00008557 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.22792844 -0.00007769 0.00009630 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.013 0.29778826 -0.00028591 0.00035213 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25390785 0.00015922 -0.00018065 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28076147 -0.00000129 0.00001534 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.28826061 -0.00002619 0.00002623 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29589463 0.00003926 -0.00004579 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11469133 -0.00038476 0.00026444 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.18455115 -0.00048059 0.00046272 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14597322 -0.00038466 0.00032161 -0.00000012 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.21583304 0.00045694 -0.00048424 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19518050 0.00008093 -0.00007419 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.26504032 0.00092393 -0.00107768 -0.00000100 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22115991 -0.00009434 0.00010777 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29101973 -0.00043780 0.00053797 -0.00000024 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.24801354 0.00054690 -0.00063563 -0.00000035 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25551267 0.00025063 -0.00030315 -0.00000008 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26314669 0.00000964 -0.00001534 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28675526 -0.00028539 0.00035365 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.09974528 0.00006590 -0.00003988 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.16960510 -0.00004042 0.00003578 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13102717 0.00013751 -0.00010627 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20088699 -0.00029257 0.00029824 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18023445 -0.00005717 0.00005201 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25009427 -0.00046995 0.00053482 -0.00000025 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.20621386 -0.00008397 0.00008671 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.27607368 -0.00007101 0.00007004 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23306749 -0.00017998 0.00020369 -0.00000004 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24056662 -0.00003938 0.00004524 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.24820064 -0.00023433 0.00027557 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27180921 0.00010623 -0.00013175 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29228384 -0.00006047 0.00008056 0.00000000 VJAIM 2 Mu2.0001 Se2.023 In1.016 In1.015 0.29654765 0.00028976 -0.00036222 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.22691696 0.00004408 -0.00005118 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.010 0.29677678 0.00054710 -0.00064651 -0.00000035 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.25819885 0.00006669 -0.00006723 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.21862913 0.00007877 -0.00008704 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.28848895 -0.00063950 0.00075973 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.24991102 0.00005447 -0.00007852 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.011 0.29911830 -0.00000623 0.00002332 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14459128 0.00016261 -0.00013401 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.21445110 -0.00028231 0.00029359 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17587316 0.00021044 -0.00021217 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.24573299 0.00012618 -0.00015338 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22508044 -0.00002942 0.00003223 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.012 0.29494027 -0.00062530 0.00076129 -0.00000048 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25105986 -0.00002462 0.00003684 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.27791348 -0.00025932 0.00031601 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28541261 -0.00010459 0.00013186 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29304663 0.00016231 -0.00021828 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13546976 -0.00022360 0.00018395 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20532958 0.00006505 -0.00005487 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16675165 -0.00019351 0.00017433 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.23661147 -0.00000561 -0.00000014 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21595893 0.00013745 -0.00014715 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28581875 0.00022703 -0.00029907 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24193834 -0.00014088 0.00017337 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26879197 0.00037691 -0.00048028 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27629110 0.00027103 -0.00034920 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28392512 -0.00022741 0.00028299 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10272182 -0.00020455 0.00013109 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17258164 -0.00038639 0.00036150 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13400371 -0.00035129 0.00028239 -0.00000010 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20386353 0.00039820 -0.00041517 -0.00000017 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18321099 0.00014480 -0.00014743 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25307081 0.00053597 -0.00062076 -0.00000033 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.20919040 -0.00001119 0.00001415 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.27905022 -0.00034405 0.00042408 -0.00000015 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23604403 0.00041024 -0.00048768 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24354316 0.00017254 -0.00021014 -0.00000004 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25117718 -0.00030541 0.00036771 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27478575 -0.00030544 0.00037605 -0.00000011 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29526039 -0.00051814 0.00066977 -0.00000035 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.014 0.29952419 -0.00048068 0.00062089 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.08777577 0.00018651 -0.00010225 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.15763560 -0.00002963 0.00002448 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.11905766 0.00027872 -0.00020204 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.18891748 -0.00029019 0.00028624 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.16826494 -0.00011762 0.00011331 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.23812476 -0.00052894 0.00058865 -0.00000031 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19424435 0.00003256 -0.00003346 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.26410417 -0.00002787 0.00001953 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22109798 -0.00034179 0.00038723 -0.00000013 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29095780 -0.00014046 0.00016355 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.22859711 -0.00015391 0.00017901 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.015 0.29845693 -0.00033407 0.00040821 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23623113 0.00028746 -0.00033263 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.25983970 0.00025866 -0.00030637 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28031434 0.00043160 -0.00054418 -0.00000023 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28457814 0.00039446 -0.00049110 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05549221 0.00019025 -0.00006712 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.12535203 0.00018860 -0.00013692 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08677409 0.00027283 -0.00014806 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.15663391 -0.00012109 0.00009666 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13598137 -0.00009909 0.00007802 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.20584119 -0.00066436 0.00068953 -0.00000046 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16196078 0.00002274 -0.00002164 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.23182060 0.00019347 -0.00021447 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.18881441 -0.00033737 0.00034120 -0.00000012 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.25867423 -0.00039370 0.00046202 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.19631354 -0.00014476 0.00015305 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.26617336 -0.00052980 0.00061517 -0.00000033 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20394756 0.00022643 -0.00024204 -0.00000005 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.27380738 0.00059084 -0.00070322 -0.00000042 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.22755614 0.00023641 -0.00026168 -0.00000006 VJAIM 2 Mu2.0002 Se2.021 In1.017 In1.016 0.29741596 -0.00047407 0.00056375 -0.00000027 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.24803077 0.00036389 -0.00043347 -0.00000016 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25229457 0.00039943 -0.00046638 -0.00000019 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29186938 0.00016795 -0.00021840 -0.00000004 VJAIM 2 Mu2.0001 Se2.025 In1.017 In1.016 0.29883129 0.00023469 -0.00029251 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24668851 0.00074391 -0.00087160 -0.00000065 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27797040 0.00038591 -0.00050084 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23066339 0.00072352 -0.00083698 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26194527 0.00037030 -0.00047289 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17408586 -0.00103456 0.00097741 -0.00000101 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24394568 -0.00101301 0.00111518 -0.00000113 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20536774 -0.00022653 0.00020661 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27522756 -0.00020883 0.00024863 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25457502 -0.00033516 0.00044835 -0.00000015 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28055443 -0.00055144 0.00072992 -0.00000040 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26109982 0.00001136 -0.00005393 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29238170 -0.00009732 0.00008527 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19129954 0.00056406 -0.00059255 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26115937 0.00070931 -0.00081916 -0.00000058 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22258143 0.00038546 -0.00045501 -0.00000018 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29244125 -0.00059703 0.00077377 -0.00000046 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27178871 0.00004742 0.00001594 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29776812 -0.00010980 0.00015515 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13472201 -0.00064526 0.00051476 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.20458184 -0.00075881 0.00076795 -0.00000058 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16600390 0.00015272 -0.00016544 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23586372 0.00033998 -0.00037712 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21521118 -0.00020198 0.00025682 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.28507100 -0.00005793 0.00006288 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24119059 -0.00015628 0.00019820 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.26804422 0.00078142 -0.00097896 -0.00000076 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.27554335 0.00019000 -0.00024091 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28317737 0.00022761 -0.00026831 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11869689 0.00009170 -0.00005764 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18855671 0.00008490 -0.00007738 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14997877 0.00015286 -0.00011191 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21983859 0.00018224 -0.00021657 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19918605 0.00016731 -0.00017918 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26904587 0.00006094 -0.00007562 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22516546 0.00026778 -0.00029350 -0.00000008 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29502529 0.00022707 -0.00032312 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25201909 -0.00007277 0.00010099 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25951822 -0.00011624 0.00014825 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26715224 -0.00059248 0.00071851 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29076082 0.00000744 -0.00001721 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24463009 -0.00076706 0.00092854 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27591198 0.00067526 -0.00084539 -0.00000057 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17482982 0.00031153 -0.00033457 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24468964 -0.00041218 0.00042115 -0.00000017 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20611170 -0.00001447 0.00003051 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27597152 0.00017190 -0.00017113 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25531898 0.00032696 -0.00036789 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28129839 -0.00006590 0.00006203 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11825229 0.00112536 -0.00080750 -0.00000091 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18811211 0.00143083 -0.00141648 -0.00000203 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14953417 0.00065589 -0.00056368 -0.00000037 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21939399 -0.00089406 0.00097231 -0.00000087 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19874145 -0.00027941 0.00029592 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26860127 -0.00160623 0.00194164 -0.00000312 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22472086 0.00060935 -0.00069109 -0.00000042 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29458069 0.00094645 -0.00119222 -0.00000113 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25157449 -0.00141633 0.00170618 -0.00000242 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25907362 -0.00082029 0.00102092 -0.00000084 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26670764 0.00031005 -0.00037810 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29031622 0.00036193 -0.00043441 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10222716 -0.00054100 0.00032852 -0.00000018 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17208698 0.00003698 -0.00002297 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13350904 0.00003979 -0.00001551 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20336887 -0.00000182 -0.00000629 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18271632 -0.00008485 0.00009550 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25257615 0.00008705 -0.00011829 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20869574 -0.00039890 0.00041608 -0.00000017 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27855556 0.00000392 0.00000390 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23554936 0.00028133 -0.00030801 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24304850 0.00027753 -0.00033063 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25068251 -0.00044740 0.00052424 -0.00000023 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27429109 0.00012451 -0.00011822 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29476572 -0.00069554 0.00087506 -0.00000061 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.007 0.29902953 -0.00046939 0.00057387 -0.00000027 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.06286332 -0.00013438 0.00004655 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.13272314 0.00025447 -0.00019392 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09414520 0.00025179 -0.00014263 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16400502 -0.00015245 0.00013650 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.14335248 -0.00019294 0.00017682 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.21321230 -0.00027006 0.00029029 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16933189 -0.00016961 0.00014601 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23919172 0.00014903 -0.00017412 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.19618552 -0.00021655 0.00025300 -0.00000005 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.26604534 -0.00028308 0.00033279 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.20368465 0.00005607 -0.00005072 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.27354447 -0.00038186 0.00045526 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21131867 0.00040816 -0.00046308 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28117849 0.00020750 -0.00025052 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23492725 0.00035741 -0.00038882 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25540188 -0.00070818 0.00084279 -0.00000060 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25966568 -0.00014327 0.00014091 -0.00000002 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29924049 -0.00003128 0.00001517 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9967 1.9949 1.9914 1.9904 1.9900 1.9890 1.9890 1.9876 1.9873 1 FE1 1s 0.0236 0.4146 0.0047 0.0197 0.0068 0.0925 0.0205 0.0288 -0.0045 0.0480 2 FE1 1s 0.0415 0.7278 0.0076 0.0331 0.0122 0.1726 0.0363 0.0521 -0.0079 0.0886 3 FE1 1s 0.0256 0.4876 0.0077 0.0417 0.0119 0.1417 0.0393 0.0517 -0.0100 0.0868 4 FE1 1s 0.0122 0.0274 -0.0145 0.0382 -0.0265 -0.0280 -0.0440 -0.0241 0.0132 0.0692 5 FE1 1s 0.0010 0.0052 0.1257 -0.0965 0.0847 -0.1215 0.0992 0.0305 -0.0504 -0.1598 6 FE1 1s 0.0070 -0.0085 0.0019 0.0142 0.0259 0.0318 -0.0074 -0.0213 -0.0317 0.0587 7 FE1 2px -0.0001 0.0000 -0.0007 0.0014 0.0650 -0.0056 0.0190 -0.0228 0.0441 -0.0388 8 FE1 2px -0.0004 0.0002 -0.0045 0.0095 0.4267 -0.0366 0.1252 -0.1506 0.2934 -0.2579 9 FE1 2px -0.0009 -0.0003 -0.0061 0.0071 0.2216 -0.0187 0.0613 -0.0736 0.1752 -0.1397 10 FE1 2px 0.0106 -0.0005 0.0512 -0.0005 0.0245 -0.0023 -0.0019 -0.0026 0.0116 0.0111 11 FE1 2px -0.0108 0.0048 -0.0501 -0.0148 0.1255 -0.0115 0.0556 -0.0580 -0.1496 0.0205 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0971 -0.0019 -0.0096 0.0028 0.0054 -0.0023 0.0366 13 FE1 2pz -0.0042 0.0055 0.0006 -0.6412 -0.0129 -0.0638 0.0184 0.0363 -0.0153 0.2448 14 FE1 2pz -0.0023 -0.0029 0.0008 -0.3407 -0.0059 -0.0107 0.0125 0.0255 -0.0114 0.1626 15 FE1 2pz -0.0127 0.0322 0.0062 -0.1023 0.0029 -0.1245 0.0296 0.0022 0.0155 -0.2202 16 FE1 2pz -0.0062 0.0332 -0.0229 -0.0526 -0.0581 -0.0930 -0.0301 -0.0050 0.0668 -0.1513 17 FE1 3d0 0.0119 -0.0060 0.0181 -0.0028 0.0032 -0.0474 0.0295 0.0222 0.0063 -0.0078 18 FE1 3d0 0.0064 0.0014 0.0078 0.0004 0.0039 -0.0151 0.0108 0.0068 -0.0014 0.0056 19 FE1 3d0 0.0147 -0.0125 -0.0299 0.0345 -0.0552 0.0671 -0.0821 -0.0280 0.0453 0.0969 20 FE1 3d1+ -0.0010 0.0006 -0.0015 -0.0015 0.0108 0.0031 0.0123 -0.0173 -0.0339 0.0007 21 FE1 3d1+ -0.0013 0.0004 -0.0044 -0.0023 0.0261 0.0001 0.0165 -0.0198 -0.0432 0.0044 22 FE1 3d1+ -0.0176 -0.0008 -0.0885 -0.0026 0.1479 0.0054 0.0673 -0.0524 -0.1794 0.0516 23 FE1 3d2+ 0.0019 -0.0002 0.0075 0.0006 -0.0122 -0.0010 -0.0088 0.0090 0.0289 -0.0011 24 FE1 3d2+ 0.0020 -0.0002 0.0103 0.0007 -0.0225 -0.0005 -0.0115 0.0117 0.0353 -0.0054 25 FE1 3d2+ -0.0163 -0.0028 -0.0891 0.0108 -0.0160 0.0149 -0.0023 0.0175 0.0095 0.0056 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0004 0.0000 -0.0002 -0.0009 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0011 0.0014 -0.0015 0.0016 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0000 -0.0002 0.0000 -0.0008 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0003 -0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4156 -0.0275 -0.0760 -0.0160 0.0027 0.0257 0.0473 0.0503 0.0042 -0.0386 31 FE2 1s 0.7405 -0.0490 -0.1330 -0.0317 0.0051 0.0492 0.0902 0.0952 0.0092 -0.0782 32 FE2 1s 0.4698 -0.0333 -0.0855 -0.0178 0.0036 0.0370 0.0790 0.0823 0.0058 -0.0478 33 FE2 1s 0.0322 0.0093 0.0021 0.0110 0.0121 -0.1038 -0.0271 -0.0452 -0.0214 0.0010 34 FE2 1s -0.0110 -0.0071 -0.1247 0.0741 -0.0965 0.1156 -0.1044 -0.0311 0.0680 0.1151 35 FE2 1s -0.0023 0.0116 -0.0058 -0.0222 -0.0192 -0.0363 -0.0052 0.0033 0.0238 -0.0615 36 FE2 2px 0.0012 -0.0001 0.0100 0.0002 0.0184 -0.0046 -0.0558 0.0539 -0.0547 -0.0371 37 FE2 2px 0.0073 -0.0008 0.0640 0.0014 0.1213 -0.0301 -0.3699 0.3571 -0.3646 -0.2472 38 FE2 2px -0.0007 0.0000 0.0122 0.0009 0.0614 -0.0154 -0.1928 0.1880 -0.1808 -0.1258 39 FE2 2px 0.0015 -0.0002 0.0179 -0.0018 0.0475 -0.0057 -0.0084 0.0084 -0.0288 0.0189 40 FE2 2px 0.0461 -0.0043 0.2291 0.0007 -0.0130 -0.0039 -0.0233 0.0004 0.0505 0.0129 41 FE2 2pz -0.0003 0.0006 0.0030 0.0090 -0.0022 -0.0445 0.0582 0.0550 -0.0044 0.0140 42 FE2 2pz -0.0018 0.0036 0.0199 0.0590 -0.0146 -0.2936 0.3851 0.3644 -0.0292 0.0934 43 FE2 2pz 0.0021 0.0015 0.0085 0.0345 -0.0070 -0.1512 0.1853 0.1751 -0.0177 0.0611 44 FE2 2pz -0.0288 0.0170 0.0065 -0.0179 0.0001 -0.1075 0.1060 0.0836 0.0100 -0.1397 45 FE2 2pz -0.0204 0.0068 -0.0134 -0.0017 -0.0219 -0.0158 0.0425 0.0522 0.0259 -0.0526 46 FE2 3d0 0.0023 0.0021 0.0014 0.0062 0.0003 -0.0021 -0.0027 -0.0032 -0.0007 0.0073 47 FE2 3d0 0.0019 0.0029 -0.0017 0.0027 -0.0016 -0.0093 -0.0050 -0.0055 0.0017 -0.0085 48 FE2 3d0 -0.0123 0.0193 0.0484 -0.0478 0.0212 -0.0791 0.0476 0.0122 -0.0050 -0.1176 49 FE2 3d1+ -0.0254 0.0027 -0.1246 -0.0003 0.0061 -0.0005 -0.0109 0.0206 -0.0083 -0.0083 50 FE2 3d1+ -0.0232 0.0025 -0.1148 -0.0007 0.0051 0.0001 -0.0055 0.0135 -0.0082 -0.0070 51 FE2 3d1+ -0.0444 0.0033 -0.2185 -0.0017 0.0499 0.0029 0.0381 -0.0090 -0.0885 -0.0002 52 FE2 3d2+ -0.0169 0.0016 -0.0836 -0.0004 0.0009 0.0003 -0.0056 0.0127 -0.0113 -0.0060 53 FE2 3d2+ -0.0155 0.0015 -0.0756 -0.0004 0.0034 0.0004 -0.0004 0.0077 -0.0118 -0.0044 54 FE2 3d2+ -0.0072 0.0025 -0.0452 0.0008 -0.0719 -0.0011 -0.0421 0.0260 0.0748 -0.0282 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0002 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 0.0003 0.0002 0.0006 0.0007 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 -0.0009 -0.0002 0.0004 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0005 0.0001 0.0001 0.0000 0.0001 59 H1 1s 0.0043 0.0000 0.0136 0.0051 0.0223 -0.0423 -0.0457 0.0094 0.0501 0.0588 60 H1 1s 0.0168 -0.0005 0.0761 -0.0138 0.0455 -0.0080 0.0007 -0.0349 -0.0335 0.0178 61 H23 1s -0.0042 0.0015 -0.0163 0.0084 -0.0317 -0.0740 -0.0096 -0.0711 -0.0598 -0.0005 62 H23 1s -0.0120 0.0036 -0.0769 -0.0212 -0.0499 -0.0135 -0.0429 -0.0073 0.0392 -0.0468 63 O1 1s -0.0004 -0.0183 0.0751 -0.0625 -0.1395 0.2052 0.1881 -0.0824 -0.1560 -0.2043 64 O1 1s 0.0094 0.0197 -0.0397 0.0705 0.2066 -0.2435 -0.2114 0.0844 0.1496 0.2575 65 O1 2px 0.0080 -0.0093 0.0654 -0.0197 -0.0155 0.0100 -0.0084 -0.0192 0.0305 0.0310 66 O1 2px -0.0006 -0.0084 0.0286 -0.0113 -0.0393 0.0198 0.0010 -0.0059 0.0349 0.0149 67 O1 2px -0.0160 0.0013 -0.0771 0.0133 -0.0627 -0.0059 -0.0172 0.0362 0.0645 -0.0063 68 O1 2pz 0.0220 0.0076 0.1261 0.0105 0.0247 -0.0079 0.0220 -0.0497 0.0456 0.0207 69 O1 2pz 0.0131 0.0062 0.0767 0.0077 0.0305 -0.0074 0.0264 -0.0450 0.0211 0.0168 70 O1 2pz 0.0465 -0.0241 0.1136 0.0682 -0.1057 0.1014 -0.1204 -0.0144 0.1291 0.1452 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0020 0.0015 -0.0005 -0.0029 -0.0030 72 O1 3d1+ 0.0011 -0.0006 0.0027 0.0001 -0.0018 0.0002 -0.0019 0.0020 0.0010 0.0021 73 O1 3d2+ 0.0007 0.0006 0.0002 0.0026 0.0053 -0.0080 -0.0067 0.0027 0.0063 0.0083 74 O23 1s -0.0385 -0.0327 -0.0455 -0.1210 0.1825 0.3464 -0.0263 0.2708 0.2018 -0.0443 75 O23 1s 0.0366 0.0380 0.0042 0.1412 -0.2609 -0.4064 0.0201 -0.3041 -0.2005 0.0351 76 O23 2px 0.0123 0.0072 0.0220 0.0196 0.0336 -0.0095 -0.0019 0.0304 0.0092 0.0135 77 O23 2px 0.0074 0.0074 -0.0069 0.0136 0.0065 -0.0156 -0.0097 0.0197 0.0158 -0.0039 78 O23 2px -0.0371 0.0015 -0.2078 0.0023 -0.1407 0.0177 -0.0591 0.0698 0.1365 -0.0630 79 O23 2py 0.0262 0.0118 0.0533 0.0352 -0.0370 -0.0106 0.0400 0.0075 0.0274 0.0156 80 O23 2py 0.0210 0.0137 0.0224 0.0186 -0.0457 -0.0297 0.0240 -0.0083 0.0226 -0.0114 81 O23 2py 0.0041 -0.0019 0.0223 -0.0166 0.0361 0.0140 0.0145 -0.0137 -0.0270 -0.0036 82 O23 2pz -0.0393 0.0236 -0.0918 0.0206 -0.0277 -0.0143 -0.0555 0.0062 -0.0380 -0.0334 83 O23 2pz -0.0267 0.0173 -0.0465 0.0181 -0.0353 -0.0121 -0.0516 0.0159 -0.0110 -0.0300 84 O23 2pz -0.0030 -0.0467 -0.2487 0.1383 0.0539 0.2302 -0.0953 -0.1145 -0.1416 0.3634 85 O23 3d2- 0.0008 0.0010 -0.0008 0.0045 -0.0050 -0.0118 0.0007 -0.0085 -0.0076 0.0011 86 O23 3d1- -0.0004 0.0010 0.0036 -0.0001 -0.0021 -0.0004 -0.0024 0.0016 0.0020 -0.0041 87 O23 3d0 0.0005 0.0001 0.0005 -0.0014 0.0008 0.0038 0.0002 0.0026 0.0033 0.0004 88 O23 3d1+ -0.0006 0.0005 0.0005 0.0002 0.0001 -0.0002 0.0000 -0.0002 0.0001 -0.0017 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0068 -0.0008 0.0053 0.0039 -0.0007 90 N12 1s 0.0007 0.0168 -0.0036 -0.0380 0.0402 -0.0509 0.0058 -0.0364 -0.0403 -0.0544 91 N12 2px -0.0013 -0.0362 0.0073 0.0890 -0.0973 0.1208 -0.0158 0.0858 0.0997 0.1300 92 N12 2px 0.0051 -0.0358 0.0276 0.0905 -0.1855 0.1198 -0.0581 0.1073 0.1891 0.1016 93 N12 2py -0.0028 -0.0628 0.0104 0.1549 -0.1750 0.2099 -0.0298 0.1516 0.1770 0.2233 94 N12 2py -0.0027 -0.0598 -0.0164 0.1477 -0.1740 0.2017 -0.0449 0.1356 0.1752 0.2164 95 N12 2pz -0.0020 -0.0509 0.0087 0.1245 -0.1431 0.1691 -0.0239 0.1237 0.1451 0.1795 96 N12 2pz -0.0008 -0.0646 0.0287 0.1601 -0.1518 0.2090 -0.0166 0.1462 0.1547 0.2350 97 N3 1s 0.0012 0.0079 0.0020 -0.0146 -0.0500 -0.0234 -0.0258 0.0112 0.0569 -0.0478 98 N3 2px 0.0029 0.0196 0.0044 -0.0396 -0.1327 -0.0635 -0.0678 0.0301 0.1525 -0.1309 99 N3 2px 0.0001 0.0120 0.0063 -0.0239 -0.1518 -0.0447 -0.0631 0.0536 0.1738 -0.1182 100 N3 2pz -0.0052 -0.0370 -0.0082 0.0733 0.2670 0.1190 0.1353 -0.0632 -0.3069 0.2537 101 N3 2pz -0.0109 -0.0475 -0.0264 0.0947 0.3316 0.1489 0.1717 -0.0741 -0.3824 0.3141 102 N45 1s 0.0264 -0.0019 0.0643 0.0006 0.0041 0.0072 -0.0443 -0.0404 0.0020 0.0306 103 N45 2px -0.0613 0.0051 -0.1598 -0.0020 -0.0105 -0.0194 0.1051 0.0982 -0.0059 -0.0790 104 N45 2px -0.0843 0.0091 -0.2808 -0.0077 0.0052 -0.0221 0.1184 0.0764 -0.0471 -0.0867 105 N45 2py -0.1078 0.0090 -0.2864 -0.0036 -0.0192 -0.0333 0.1835 0.1689 -0.0100 -0.1376 106 N45 2py -0.0926 0.0123 -0.2404 -0.0124 -0.0299 -0.0427 0.1407 0.1406 0.0090 -0.1382 107 N45 2pz 0.0881 -0.0074 0.2362 0.0028 0.0160 0.0261 -0.1476 -0.1356 0.0086 0.1113 108 N45 2pz 0.1006 -0.0063 0.2735 -0.0007 0.0098 0.0362 -0.1806 -0.1660 0.0197 0.1224 109 N6 1s -0.0084 0.0012 -0.0762 0.0000 -0.0035 0.0053 -0.0161 -0.0169 -0.0089 0.0053 110 N6 2px -0.0463 0.0059 -0.3796 0.0008 -0.0194 0.0277 -0.0783 -0.0780 -0.0446 0.0249 111 N6 2px -0.0583 0.0046 -0.4275 0.0065 -0.0303 0.0346 -0.0639 -0.0602 -0.0420 0.0209 112 N6 2pz -0.0336 0.0042 -0.2711 0.0004 -0.0144 0.0189 -0.0534 -0.0537 -0.0312 0.0162 113 N6 2pz -0.0372 0.0053 -0.2995 -0.0015 -0.0014 0.0235 -0.0573 -0.0699 -0.0505 0.0227 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9805 1.9748 1.9725 1.9721 1.9705 1.9678 1.0240 1.0160 1 FE1 1s 0.0395 0.0059 0.0060 -0.0012 -0.0525 -0.0021 -0.0014 -0.0239 0.0016 -0.0008 2 FE1 1s 0.0735 0.0046 0.0107 -0.0021 -0.1072 -0.0035 -0.0030 -0.0466 0.0035 -0.0020 3 FE1 1s 0.0691 0.0353 0.0021 -0.0036 -0.0788 -0.0069 -0.0018 -0.0551 0.0038 -0.0013 4 FE1 1s 0.0732 -0.0302 0.0660 0.0078 0.0949 0.0342 0.0036 0.1720 -0.0148 -0.0038 5 FE1 1s -0.2146 0.0624 -0.0245 -0.0758 -0.1931 -0.1047 0.0131 -0.3615 0.0179 0.0484 6 FE1 1s 0.0248 -0.0450 0.0003 0.0010 0.0004 -0.0062 0.0012 0.0198 -0.0026 0.0068 7 FE1 2px 0.0600 0.0002 -0.0002 0.0012 -0.0006 -0.0087 0.0149 0.0010 -0.0006 0.0006 8 FE1 2px 0.3990 0.0012 -0.0009 0.0082 -0.0044 -0.0598 0.1024 0.0072 -0.0046 0.0042 9 FE1 2px 0.2211 0.0012 -0.0010 0.0034 -0.0023 -0.0203 0.0489 0.0019 0.0018 -0.0045 10 FE1 2px -0.0133 -0.0008 -0.0076 0.0301 0.0057 0.0342 -0.0622 -0.0032 0.0279 0.0082 11 FE1 2px -0.0841 -0.0012 -0.0052 0.0298 -0.0015 -0.0116 -0.0046 0.0034 -0.0184 0.0187 12 FE1 2pz 0.0303 0.0136 0.0004 0.0001 0.0165 0.0000 0.0005 0.0026 0.0004 -0.0003 13 FE1 2pz 0.2026 0.0915 0.0026 0.0009 0.1138 -0.0003 0.0033 0.0184 0.0027 -0.0019 14 FE1 2pz 0.1330 0.0530 0.0022 0.0008 0.0616 0.0010 0.0013 0.0207 0.0001 0.0001 15 FE1 2pz -0.1800 0.0526 -0.0237 -0.0048 -0.0479 -0.0269 -0.0006 -0.1614 0.0039 0.0010 16 FE1 2pz -0.0721 -0.0007 0.0018 0.0116 0.0220 0.0205 -0.0048 0.0144 0.0009 -0.0175 17 FE1 3d0 -0.0156 -0.0334 0.8021 0.0041 -0.0251 0.0087 0.0125 0.1929 0.0277 -0.0095 18 FE1 3d0 -0.0019 -0.0235 0.3179 0.0016 -0.0091 0.0035 0.0059 0.0836 0.0059 0.0007 19 FE1 3d0 0.1267 -0.1249 0.0520 0.0171 0.0199 0.0386 -0.0059 0.1431 0.0020 -0.0174 20 FE1 3d1+ -0.0076 0.0024 -0.0617 0.0163 0.0003 -0.0286 0.0520 -0.0144 0.5717 -0.2427 21 FE1 3d1+ -0.0161 0.0003 -0.0262 0.0074 -0.0004 -0.0255 0.0270 -0.0044 0.1842 -0.0759 22 FE1 3d1+ -0.0751 0.0128 0.0054 0.0026 -0.0030 -0.0172 0.0354 -0.0056 -0.0590 0.0366 23 FE1 3d2+ 0.0049 -0.0007 0.0045 0.0261 0.0012 -0.0018 -0.0510 -0.0024 0.2317 0.5796 24 FE1 3d2+ 0.0105 -0.0008 0.0034 0.0201 0.0001 -0.0040 -0.0301 -0.0007 0.0765 0.1758 25 FE1 3d2+ 0.0321 0.0100 0.0005 0.0131 0.0026 0.0478 -0.0179 -0.0124 -0.0008 -0.0434 26 FE1 4f0 0.0003 0.0007 -0.0011 0.0001 0.0007 0.0000 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ -0.0024 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0013 0.0000 -0.0002 -0.0003 28 FE1 4f2+ 0.0003 -0.0001 0.0000 -0.0009 -0.0001 0.0008 0.0021 0.0000 -0.0001 0.0004 29 FE1 4f3+ 0.0003 0.0004 -0.0003 0.0001 0.0009 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s -0.0251 0.0709 -0.0217 -0.0013 -0.0309 0.0022 -0.0020 0.0574 -0.0007 -0.0008 31 FE2 1s -0.0520 0.1372 -0.0462 -0.0016 -0.0660 0.0055 -0.0043 0.1210 -0.0010 -0.0018 32 FE2 1s -0.0305 0.1288 -0.0253 0.0014 -0.0409 0.0056 -0.0035 0.0971 -0.0027 -0.0007 33 FE2 1s -0.0206 -0.0258 0.0601 -0.0289 0.0595 -0.0449 0.0142 -0.3625 0.0143 0.0069 34 FE2 1s 0.1889 -0.0632 -0.0071 0.0838 0.1466 0.1092 -0.0196 0.4125 -0.0147 -0.0508 35 FE2 1s -0.0327 0.0084 -0.0020 -0.0017 0.0030 0.0074 -0.0001 -0.0225 0.0003 -0.0054 36 FE2 2px 0.0357 0.0016 0.0010 0.0264 0.0003 0.0119 -0.0011 -0.0018 0.0007 0.0007 37 FE2 2px 0.2379 0.0108 0.0071 0.1821 0.0022 0.0822 -0.0080 -0.0127 0.0049 0.0049 38 FE2 2px 0.1212 0.0059 0.0036 0.0786 0.0010 0.0396 -0.0015 -0.0040 -0.0047 -0.0065 39 FE2 2px -0.0302 0.0013 -0.0001 -0.1365 -0.0047 -0.0769 0.0408 0.0063 -0.0225 0.0106 40 FE2 2px -0.0038 -0.0099 -0.0035 -0.0697 -0.0009 -0.0684 -0.0159 0.0027 0.0286 0.0331 41 FE2 2pz 0.0131 -0.0594 -0.0142 0.0007 -0.0122 0.0016 -0.0008 0.0129 0.0001 -0.0001 42 FE2 2pz 0.0873 -0.3994 -0.0967 0.0051 -0.0848 0.0113 -0.0058 0.0901 0.0007 -0.0005 43 FE2 2pz 0.0539 -0.2257 -0.0417 0.0023 -0.0324 0.0055 -0.0023 0.0462 -0.0012 0.0011 44 FE2 2pz -0.1126 0.2614 0.0307 -0.0043 0.0307 -0.0315 0.0047 -0.1978 0.0058 -0.0049 45 FE2 2pz -0.0187 0.1313 -0.0009 0.0055 0.0251 0.0240 -0.0004 0.0291 -0.0032 -0.0102 46 FE2 3d0 0.0043 -0.0030 0.0285 0.0028 0.0411 0.0051 0.0004 0.0551 0.1865 -0.1355 47 FE2 3d0 -0.0058 -0.0038 0.0114 0.0016 0.0235 0.0026 0.0011 0.0169 0.0499 -0.0365 48 FE2 3d0 -0.1215 0.0810 0.0067 0.0021 -0.0158 -0.0513 -0.0034 -0.0381 0.0079 0.0180 49 FE2 3d1+ 0.0037 0.0030 -0.0001 -0.0781 -0.0003 -0.0154 -0.0031 0.0115 0.5801 0.2553 50 FE2 3d1+ 0.0025 0.0016 0.0014 -0.0336 -0.0003 0.0063 0.0023 0.0057 0.1290 0.0458 51 FE2 3d1+ -0.0182 0.0184 0.0066 0.0166 -0.0022 0.0450 0.0247 -0.0135 -0.0645 -0.0319 52 FE2 3d2+ 0.0021 0.0027 -0.0018 -0.0176 -0.0031 -0.0840 0.0069 0.0129 -0.2097 0.5757 53 FE2 3d2+ 0.0003 0.0035 0.0003 0.0030 -0.0012 -0.0464 0.0044 0.0074 -0.0593 0.1262 54 FE2 3d2+ 0.0442 -0.0207 0.0002 -0.0209 0.0022 -0.0187 0.0010 0.0192 0.0041 -0.0498 55 FE2 4f0 0.0002 -0.0011 0.0007 0.0004 0.0003 0.0004 0.0000 0.0024 -0.0003 0.0001 56 FE2 4f1+ -0.0003 -0.0007 -0.0001 -0.0012 0.0000 -0.0001 -0.0016 0.0001 -0.0006 -0.0003 57 FE2 4f2+ -0.0004 -0.0003 0.0000 -0.0009 0.0000 -0.0028 -0.0007 0.0003 0.0002 -0.0010 58 FE2 4f3+ 0.0000 0.0007 0.0002 -0.0001 -0.0001 -0.0002 0.0000 -0.0020 0.0000 0.0000 59 H1 1s -0.0309 0.0195 0.0013 0.1020 -0.1294 0.0443 0.1522 0.0277 0.0022 0.0213 60 H1 1s -0.0462 -0.0290 -0.0021 0.0215 -0.0545 -0.0025 0.0609 0.0234 -0.0007 0.0433 61 H23 1s 0.0684 0.0417 0.0070 -0.0939 -0.2468 -0.0276 -0.1646 0.0778 0.0054 -0.0268 62 H23 1s 0.0242 -0.0515 0.0022 -0.0175 -0.1034 0.0110 -0.0679 0.0402 0.0031 -0.0454 63 O1 1s 0.0842 -0.0875 0.0093 -0.0025 0.0001 0.0247 0.0467 0.0034 0.0016 0.0503 64 O1 1s -0.1252 0.1012 -0.0347 -0.0033 0.0102 -0.0786 -0.0984 -0.0046 0.0052 -0.0770 65 O1 2px -0.0269 0.0023 -0.0123 0.2099 -0.2705 0.0934 0.3229 0.0582 0.0112 0.0574 66 O1 2px 0.0031 0.0142 0.0084 0.1852 -0.2144 0.0895 0.2706 0.0517 0.0063 0.0613 67 O1 2px 0.0438 0.0286 0.0279 0.0596 -0.0166 0.0401 0.0529 -0.0043 -0.0051 -0.0028 68 O1 2pz -0.0278 0.0166 -0.0466 0.2545 0.1091 0.2850 -0.2638 0.2509 0.0298 0.0281 69 O1 2pz -0.0284 0.0171 -0.0340 0.2099 0.0915 0.2417 -0.2131 0.1977 0.0269 0.0152 70 O1 2pz 0.1898 -0.1348 0.0046 0.0057 0.0669 0.0387 -0.0569 0.1902 0.0387 -0.0154 71 O1 3d0 0.0017 -0.0013 -0.0013 -0.0067 0.0053 -0.0052 -0.0066 -0.0032 0.0002 -0.0006 72 O1 3d1+ 0.0022 -0.0016 0.0010 -0.0023 0.0012 -0.0015 -0.0020 -0.0011 0.0023 -0.0010 73 O1 3d2+ -0.0040 0.0032 0.0014 0.0070 -0.0079 0.0015 0.0096 0.0017 -0.0001 0.0022 74 O23 1s -0.2476 -0.1845 0.0063 -0.0005 0.0032 -0.0228 -0.0469 0.0117 0.0019 -0.0526 75 O23 1s 0.3197 0.2112 -0.0461 0.0081 0.0182 0.0721 0.0958 -0.0248 -0.0128 0.0831 76 O23 2px -0.0236 -0.0016 0.0060 -0.3156 0.2598 0.5783 0.3391 -0.1064 -0.0082 0.0986 77 O23 2px -0.0051 -0.0117 -0.0087 -0.2488 0.2068 0.4911 0.2873 -0.0893 -0.0067 0.0918 78 O23 2px 0.0929 -0.0211 -0.0122 -0.0072 0.0162 0.1750 0.0644 -0.0231 -0.0070 -0.0634 79 O23 2py -0.0255 -0.0056 0.0149 0.4062 0.4454 -0.2673 0.2094 -0.1260 0.0019 0.0213 80 O23 2py -0.0218 -0.0213 -0.0103 0.3396 0.3523 -0.2143 0.1731 -0.1151 -0.0085 0.0310 81 O23 2py -0.0452 -0.0276 -0.0364 0.0653 0.0246 -0.0469 0.0273 -0.0070 -0.0113 0.0378 82 O23 2pz 0.0100 0.0294 -0.1110 -0.2032 0.1786 -0.2013 0.2523 0.6485 -0.0495 -0.0112 83 O23 2pz 0.0135 0.0301 -0.0804 -0.1733 0.1523 -0.1713 0.2065 0.5217 -0.0411 -0.0017 84 O23 2pz 0.2763 -0.2271 0.0101 0.0763 0.1309 0.0869 0.0426 0.3757 -0.0556 -0.0227 85 O23 3d2- 0.0088 0.0060 0.0029 -0.0052 -0.0123 -0.0026 -0.0100 0.0042 0.0001 -0.0031 86 O23 3d1- -0.0025 0.0022 -0.0021 -0.0031 -0.0020 0.0008 -0.0016 0.0020 0.0031 -0.0004 87 O23 3d0 -0.0033 -0.0026 -0.0021 0.0062 0.0100 0.0037 0.0068 -0.0088 -0.0008 0.0010 88 O23 3d1+ -0.0015 0.0018 -0.0013 0.0014 -0.0009 -0.0035 -0.0018 0.0021 -0.0003 -0.0014 89 O23 3d2+ -0.0047 -0.0035 -0.0015 0.0028 0.0076 -0.0015 0.0028 -0.0022 -0.0015 -0.0001 90 N12 1s -0.0779 -0.0252 -0.0040 0.0019 -0.0080 -0.0073 0.0034 -0.0116 -0.0036 0.0044 91 N12 2px 0.1898 0.0584 0.0039 -0.0008 0.0209 0.0193 -0.0118 0.0268 0.0169 -0.0129 92 N12 2px 0.2393 0.0368 0.0161 -0.0087 0.0254 0.0190 0.0004 0.0465 0.0319 -0.0398 93 N12 2py 0.3333 0.1012 0.0084 -0.0084 0.0360 0.0307 -0.0122 0.0482 0.0146 -0.0299 94 N12 2py 0.3295 0.0698 0.0270 0.0037 0.0426 0.0453 -0.0210 0.0661 0.0291 -0.0529 95 N12 2pz 0.2697 0.0805 0.0258 -0.0044 0.0256 0.0225 -0.0108 0.0406 0.0174 -0.0214 96 N12 2pz 0.3208 0.1141 -0.0020 -0.0068 0.0502 0.0287 -0.0143 0.0576 0.0319 -0.0386 97 N3 1s 0.0020 -0.0132 -0.0014 -0.0029 -0.0035 0.0074 -0.0037 -0.0071 0.0045 -0.0061 98 N3 2px 0.0046 -0.0356 0.0059 -0.0077 -0.0104 0.0205 -0.0092 -0.0166 0.0078 -0.0161 99 N3 2px 0.0344 -0.0095 -0.0062 -0.0095 -0.0127 0.0208 -0.0091 -0.0308 0.0256 -0.0391 100 N3 2pz -0.0189 0.0666 0.0066 0.0146 0.0194 -0.0389 0.0189 0.0380 -0.0286 0.0426 101 N3 2pz -0.0209 0.0921 -0.0031 0.0198 0.0310 -0.0527 0.0258 0.0481 -0.0527 0.0732 102 N45 1s 0.0126 -0.0847 -0.0034 -0.0154 0.0028 -0.0153 -0.0016 0.0147 0.0066 0.0094 103 N45 2px -0.0319 0.2102 0.0101 0.0371 -0.0057 0.0316 0.0062 -0.0374 -0.0226 -0.0250 104 N45 2px -0.0393 0.1901 0.0153 0.0913 -0.0056 0.0852 0.0039 -0.0477 -0.0431 -0.0435 105 N45 2py -0.0542 0.3634 0.0177 0.0738 -0.0095 0.0706 0.0047 -0.0670 -0.0312 -0.0496 106 N45 2py -0.0537 0.2857 0.0175 0.0563 -0.0085 0.0349 0.0079 -0.0570 -0.0304 -0.0552 107 N45 2pz 0.0432 -0.2920 -0.0142 -0.0637 0.0069 -0.0546 -0.0034 0.0467 0.0271 0.0406 108 N45 2pz 0.0499 -0.3573 -0.0187 -0.0440 0.0134 -0.0808 -0.0189 0.1364 0.0452 0.0570 109 N6 1s 0.0139 -0.0394 0.0007 0.0189 0.0019 0.0185 0.0011 0.0073 -0.0078 -0.0088 110 N6 2px 0.0736 -0.1947 0.0023 0.0986 0.0084 0.0947 0.0041 0.0382 -0.0422 -0.0524 111 N6 2px 0.0864 -0.1616 0.0023 0.1155 0.0091 0.1108 0.0063 0.0418 -0.0591 -0.0773 112 N6 2pz 0.0517 -0.1343 0.0020 0.0739 0.0054 0.0659 0.0013 0.0226 -0.0325 -0.0364 113 N6 2pz 0.0479 -0.1570 0.0016 0.0781 0.0070 0.0750 0.0077 0.0552 -0.0452 -0.0481 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 0.9882 0.9802 0.0256 0.0215 0.0212 0.0192 0.0180 0.0172 0.0128 1 FE1 1s -0.0020 0.0002 -0.0007 0.0149 -0.1107 -0.0298 0.0014 -0.0022 0.0444 0.0596 2 FE1 1s -0.0032 0.0010 -0.0023 0.0395 -0.2942 -0.0800 0.0025 -0.0045 0.1079 0.1859 3 FE1 1s -0.0105 -0.0023 0.0021 0.0189 -0.0932 -0.0229 0.0058 -0.0068 0.0793 -0.0380 4 FE1 1s 0.0360 0.0070 -0.0133 -0.1292 0.6549 0.2030 -0.0246 0.0198 -0.4393 -0.2708 5 FE1 1s 0.0280 0.0051 0.0389 0.9475 -0.9725 -0.3276 0.0031 0.0593 0.5497 -0.2709 6 FE1 1s 0.0066 -0.0035 0.0034 0.0054 -0.0293 -0.0142 -0.0029 0.0092 0.0080 -0.0115 7 FE1 2px 0.0002 -0.0013 0.0012 -0.0004 0.0020 -0.0081 -0.0078 0.0170 0.0024 -0.0012 8 FE1 2px 0.0018 -0.0091 0.0087 -0.0030 0.0163 -0.0657 -0.0644 0.1403 0.0200 -0.0103 9 FE1 2px 0.0009 0.0015 -0.0016 0.0024 -0.0043 0.0221 0.0022 -0.0325 -0.0077 0.0056 10 FE1 2px -0.0042 0.0394 -0.0009 -0.0098 -0.0015 0.0140 0.1911 -0.3691 -0.0458 0.0226 11 FE1 2px -0.0032 -0.0333 0.0136 -0.0119 0.0150 -0.0580 -0.0133 0.0121 0.0083 -0.0056 12 FE1 2pz -0.0003 0.0002 -0.0002 0.0053 0.0123 0.0027 0.0002 0.0004 -0.0058 -0.0083 13 FE1 2pz -0.0019 0.0013 -0.0014 0.0421 0.1016 0.0224 0.0015 0.0034 -0.0478 -0.0715 14 FE1 2pz 0.0016 0.0008 -0.0006 -0.0174 0.0044 0.0026 -0.0013 -0.0002 0.0024 0.0373 15 FE1 2pz -0.0423 -0.0123 0.0195 0.0950 -0.2079 -0.0819 0.0149 -0.0123 0.2017 0.0287 16 FE1 2pz -0.0193 0.0036 -0.0074 -0.1524 0.1629 0.0526 0.0036 -0.0163 -0.1036 0.0991 17 FE1 3d0 0.0652 0.0338 -0.0574 -0.1585 -0.0487 0.0152 0.0319 -0.0461 0.4190 -0.4026 18 FE1 3d0 0.0344 0.0115 -0.0207 0.1222 0.0477 -0.0134 -0.0438 0.0596 -0.5647 0.6421 19 FE1 3d0 0.0127 0.0154 -0.0229 -0.1705 0.1222 0.0571 -0.0062 -0.0130 -0.2401 0.1556 20 FE1 3d1+ -0.0005 0.2448 -0.5733 0.0071 -0.0070 0.0609 -0.0509 -0.0175 -0.0288 0.0315 21 FE1 3d1+ 0.0006 0.0712 -0.1821 -0.0099 0.0001 -0.0253 0.0722 0.0045 0.0381 -0.0531 22 FE1 3d1+ 0.0017 -0.0902 0.0226 0.0243 -0.0046 0.0066 -0.1096 0.1809 0.0218 -0.0111 23 FE1 3d2+ -0.0007 -0.5809 -0.2336 0.0029 -0.0188 0.0814 -0.0165 0.0271 0.0036 -0.0040 24 FE1 3d2+ -0.0003 -0.1691 -0.0715 -0.0031 0.0142 -0.0600 -0.0103 -0.0063 -0.0042 0.0098 25 FE1 3d2+ -0.0012 0.0022 -0.0378 0.0166 -0.0063 0.0285 0.0385 -0.0577 0.0062 -0.0299 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0073 -0.0073 -0.0013 -0.0005 0.0002 0.0024 0.0063 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 -0.0005 0.0025 -0.0025 0.0060 0.0006 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0001 -0.0011 0.0049 0.0000 -0.0017 -0.0003 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 0.0000 0.0001 -0.0001 0.0001 -0.0009 -0.0019 30 FE2 1s 0.0017 -0.0008 -0.0007 -0.1394 -0.0128 0.0057 -0.0024 -0.0005 0.0021 0.0712 31 FE2 1s 0.0030 -0.0019 -0.0011 -0.3752 -0.0332 0.0167 -0.0063 -0.0022 0.0103 0.1995 32 FE2 1s 0.0071 -0.0004 -0.0031 -0.1225 -0.0112 0.0014 -0.0035 0.0035 -0.0243 0.0588 33 FE2 1s -0.0475 -0.0053 0.0233 1.2951 0.0074 -0.0841 0.0298 -0.0086 0.1803 -0.8074 34 FE2 1s -0.0282 -0.0012 -0.0427 -1.2364 0.8926 0.3109 -0.0031 -0.0598 -0.5320 0.5502 35 FE2 1s -0.0052 0.0010 -0.0027 0.0013 0.0226 0.0178 0.0017 -0.0100 0.0024 -0.0064 36 FE2 2px 0.0001 0.0012 0.0014 -0.0008 0.0041 -0.0168 0.0059 -0.0205 -0.0019 -0.0002 37 FE2 2px 0.0009 0.0088 0.0103 -0.0062 0.0332 -0.1353 0.0478 -0.1678 -0.0156 -0.0014 38 FE2 2px -0.0005 -0.0040 -0.0040 0.0005 -0.0088 0.0388 -0.0177 0.0453 0.0039 0.0011 39 FE2 2px 0.0029 -0.0421 -0.0099 0.0288 -0.0880 0.3271 -0.1189 0.5133 0.0494 0.0036 40 FE2 2px -0.0027 0.0440 0.0259 -0.0027 0.0094 -0.0399 0.0204 -0.0008 -0.0035 0.0042 41 FE2 2pz -0.0006 -0.0001 0.0002 -0.0104 -0.0113 -0.0018 0.0006 -0.0016 0.0147 -0.0130 42 FE2 2pz -0.0041 -0.0008 0.0015 -0.0846 -0.0907 -0.0143 0.0048 -0.0128 0.1193 -0.1068 43 FE2 2pz 0.0056 0.0007 -0.0012 -0.0125 0.0238 0.0056 -0.0040 0.0068 -0.0616 0.0843 44 FE2 2pz -0.0471 -0.0111 0.0150 0.3831 0.1699 -0.0122 0.0100 0.0135 -0.0718 -0.0248 45 FE2 2pz -0.0090 -0.0021 -0.0076 -0.1705 0.1774 0.0820 -0.0002 -0.0251 -0.0664 0.0449 46 FE2 3d0 -0.8401 -0.1331 0.1824 0.0298 -0.1000 -0.0195 0.0069 -0.0086 0.1283 -0.0356 47 FE2 3d0 -0.2102 -0.0353 0.0476 -0.0104 0.0697 0.0145 -0.0035 0.0035 -0.0840 -0.0182 48 FE2 3d0 -0.0047 0.0052 0.0263 0.0957 0.0522 -0.0851 0.0019 0.0353 -0.0538 0.0078 49 FE2 3d1+ 0.1764 0.2501 0.5752 -0.0064 0.0191 -0.0751 0.0190 -0.0025 0.0024 -0.0006 50 FE2 3d1+ 0.0389 0.0395 0.1219 0.0056 -0.0177 0.0643 -0.0261 0.0097 -0.0005 0.0000 51 FE2 3d1+ -0.0057 -0.0849 -0.0393 0.0375 -0.0554 0.1717 -0.0536 0.1636 0.0236 -0.0123 52 FE2 3d2+ -0.2782 0.5733 -0.2037 0.0055 -0.0187 0.0667 0.0193 -0.1100 -0.0145 0.0023 53 FE2 3d2+ -0.0614 0.1176 -0.0529 -0.0046 0.0180 -0.0652 -0.0185 0.1079 0.0145 -0.0030 54 FE2 3d2+ 0.0094 -0.0092 -0.0272 -0.0249 0.0121 0.0042 -0.0188 0.1674 0.0072 0.0115 55 FE2 4f0 0.0009 0.0001 -0.0004 -0.0004 0.0048 0.0013 -0.0006 0.0009 -0.0073 0.0070 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 0.0000 0.0009 0.0016 -0.0044 -0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0001 -0.0004 0.0011 -0.0045 0.0002 0.0027 0.0005 -0.0002 58 FE2 4f3+ -0.0002 -0.0001 0.0000 0.0015 -0.0025 -0.0006 0.0000 0.0001 0.0010 -0.0021 59 H1 1s -0.0067 -0.0009 0.0261 -0.0045 -0.0596 -0.0486 -0.3242 -0.1034 -0.2058 -0.1256 60 H1 1s -0.0029 -0.0016 0.0362 -0.1029 -0.1236 -0.1086 -0.3946 -0.1291 -0.1457 -0.0707 61 H23 1s -0.0186 -0.0035 -0.0215 -0.0198 -0.1499 -0.0165 0.2803 0.1565 -0.4478 -0.2512 62 H23 1s -0.0020 0.0009 -0.0353 -0.1891 -0.3339 0.0017 0.3545 0.1674 -0.3293 -0.1384 63 O1 1s -0.0041 -0.0034 0.0369 0.1298 0.0895 0.1245 -0.2117 -0.0522 -0.2084 -0.3237 64 O1 1s 0.0108 0.0159 -0.0479 -0.0579 0.0153 -0.0653 0.1628 0.0049 0.0942 -0.0691 65 O1 2px -0.0141 0.0033 0.0572 0.2275 0.3263 0.3012 0.6196 0.2124 0.1664 0.1596 66 O1 2px -0.0160 -0.0029 0.0604 0.0239 -0.0190 -0.0578 -0.1264 -0.0234 -0.0724 -0.0545 67 O1 2px 0.0000 -0.0053 0.0026 0.0789 0.0299 -0.0148 -0.0131 -0.0106 -0.0629 -0.0174 68 O1 2pz 0.0283 0.1189 0.0055 0.3615 -0.2740 0.0313 -0.2556 0.6212 0.1241 0.0487 69 O1 2pz 0.0229 0.1064 -0.0010 -0.0859 0.1209 0.0104 0.1503 -0.3345 -0.0726 -0.0392 70 O1 2pz 0.0118 0.0707 -0.0162 -0.3600 0.2758 0.0880 0.1028 -0.1413 -0.1944 0.1073 71 O1 3d0 0.0002 -0.0009 -0.0024 -0.0049 -0.0110 -0.0045 0.0232 0.0199 0.0435 -0.0227 72 O1 3d1+ 0.0004 0.0035 -0.0007 0.0098 0.0007 0.0015 0.0053 -0.0054 -0.0083 0.0097 73 O1 3d2+ -0.0005 -0.0005 0.0026 0.0149 0.0143 -0.0015 -0.0433 -0.0091 -0.0571 -0.0142 74 O23 1s -0.0091 0.0026 -0.0345 0.2422 0.2488 -0.0592 0.1914 0.0947 -0.4382 -0.6826 75 O23 1s 0.0173 -0.0141 0.0427 -0.0874 -0.0116 0.0739 -0.1360 -0.0340 0.1981 -0.1267 76 O23 2px -0.0168 0.0111 -0.0754 -0.2836 -0.1812 -0.9197 0.4226 0.4078 -0.1738 -0.1420 77 O23 2px -0.0104 0.0023 -0.0695 0.0031 -0.1001 0.5464 -0.1689 -0.2180 0.0537 0.0510 78 O23 2px 0.0096 -0.0124 -0.0666 -0.0271 -0.1143 0.2938 -0.0698 -0.0920 0.0552 0.0139 79 O23 2py 0.0516 0.0063 0.0983 -0.3567 -0.8611 0.5673 0.3981 0.0590 -0.3922 -0.2355 80 O23 2py 0.0521 -0.0008 0.0974 -0.0452 0.1369 -0.3406 -0.0297 0.0818 0.1536 0.0985 81 O23 2py 0.0071 -0.0085 0.0378 -0.1221 -0.0177 -0.1604 0.0261 0.0243 0.1053 0.0485 82 O23 2pz 0.0851 -0.0998 -0.0364 0.7154 -0.4786 -0.2880 0.2687 -0.6154 0.0395 0.1355 83 O23 2pz 0.0704 -0.0909 -0.0267 -0.1816 0.2343 0.1170 -0.1575 0.3318 -0.0407 -0.0804 84 O23 2pz 0.0125 -0.0643 -0.0429 -0.6777 0.5479 0.2210 -0.1143 0.0908 -0.3144 0.1486 85 O23 3d2- -0.0010 0.0002 -0.0008 0.0260 0.0201 0.0127 0.0360 0.0239 -0.1033 -0.0257 86 O23 3d1- -0.0007 0.0021 -0.0008 -0.0163 -0.0067 0.0123 0.0021 -0.0007 0.0134 -0.0201 87 O23 3d0 0.0008 0.0010 0.0024 -0.0072 -0.0239 -0.0013 -0.0160 -0.0308 0.0825 -0.0419 88 O23 3d1+ -0.0004 0.0026 0.0009 -0.0122 0.0029 -0.0127 0.0095 -0.0140 0.0054 -0.0085 89 O23 3d2+ 0.0010 0.0004 0.0030 -0.0136 -0.0164 0.0169 -0.0070 -0.0062 0.0576 0.0196 90 N12 1s -0.0022 -0.0077 0.0051 0.0121 -0.0306 -0.0192 -0.0012 0.0127 0.0177 0.0242 91 N12 2px 0.0049 0.0209 -0.0202 -0.0278 0.0713 0.0371 0.0157 -0.0429 -0.0327 -0.0627 92 N12 2px 0.0044 0.0619 -0.0263 -0.0474 0.0693 0.0316 0.0067 -0.0202 -0.0525 0.0076 93 N12 2py 0.0087 0.0411 -0.0219 -0.0474 0.1217 0.0750 0.0072 -0.0439 -0.0570 -0.1048 94 N12 2py 0.0073 0.0524 -0.0494 -0.0606 0.1101 0.0585 0.0447 -0.0540 -0.0838 -0.0007 95 N12 2pz 0.0085 0.0307 -0.0233 -0.0258 0.0946 0.0471 0.0047 -0.0296 -0.0895 -0.0314 96 N12 2pz 0.0119 0.0578 -0.0318 -0.0602 0.1265 0.0668 0.0426 -0.0650 -0.0268 -0.0649 97 N3 1s -0.0019 0.0082 -0.0046 0.0067 -0.0191 0.0064 0.0025 -0.0150 0.0038 0.0184 98 N3 2px -0.0040 0.0213 -0.0089 0.0175 -0.0438 0.0155 0.0033 -0.0339 -0.0092 0.0616 99 N3 2px -0.0033 0.0454 -0.0274 0.0337 -0.0526 0.0037 0.0322 -0.0383 0.0306 -0.0079 100 N3 2pz 0.0096 -0.0521 0.0298 -0.0290 0.0939 -0.0272 -0.0209 0.0751 -0.0274 -0.0767 101 N3 2pz 0.0113 -0.0933 0.0475 -0.0383 0.0996 -0.0270 -0.0591 0.0964 0.0063 -0.0458 102 N45 1s 0.0033 0.0109 0.0071 -0.0509 0.0179 -0.0112 0.0054 -0.0118 -0.0192 0.0618 103 N45 2px -0.0077 -0.0300 -0.0227 0.1151 -0.0325 0.0227 -0.0168 0.0512 0.0384 -0.1224 104 N45 2px -0.0070 -0.0652 -0.0314 0.1020 -0.0337 0.0259 0.0029 -0.0436 0.0139 -0.0427 105 N45 2py -0.0099 -0.0539 -0.0339 0.2004 -0.0583 0.0425 -0.0147 0.0373 0.0610 -0.2130 106 N45 2py -0.0093 -0.0519 -0.0376 0.1431 -0.0293 -0.0057 -0.0135 0.0969 0.0328 -0.0652 107 N45 2pz 0.0161 0.0439 0.0282 -0.1480 0.0375 -0.0247 0.0122 -0.0382 -0.0427 0.1725 108 N45 2pz 0.0077 0.0690 0.0473 -0.2696 0.1322 -0.0959 0.0184 -0.0330 -0.1095 0.1311 109 N6 1s 0.0014 -0.0104 -0.0086 -0.0236 0.0022 0.0206 -0.0084 0.0156 -0.0072 0.0306 110 N6 2px 0.0055 -0.0585 -0.0458 -0.1076 0.0051 0.0875 -0.0334 0.0691 -0.0259 0.1207 111 N6 2px 0.0079 -0.0808 -0.0662 -0.0926 0.0087 0.0648 -0.0154 0.0551 -0.0133 0.0433 112 N6 2pz 0.0065 -0.0396 -0.0342 -0.0688 0.0026 0.0496 -0.0198 0.0460 -0.0141 0.0857 113 N6 2pz 0.0034 -0.0609 -0.0403 -0.1068 0.0246 0.0774 -0.0225 0.0596 -0.0401 0.0586 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0056 0.0048 0.0041 1 FE1 1s -0.0443 -0.0478 0.0900 0.0011 -0.0001 0.0047 -0.0800 -0.1265 -0.0007 0.0700 2 FE1 1s -0.1412 -0.1516 0.2791 0.0026 0.0011 0.0165 -0.2742 -0.4363 -0.0068 0.2785 3 FE1 1s 0.0226 0.0205 -0.0137 0.0022 -0.0050 -0.0071 0.0793 0.1379 0.0194 -0.2116 4 FE1 1s 0.4566 0.5470 -0.7832 0.0287 0.0014 -0.0214 0.8414 1.3059 -0.0740 -0.3100 5 FE1 1s 0.1644 0.1736 1.4793 -0.1028 0.4475 0.0475 1.2314 1.4424 -0.2108 1.3510 6 FE1 1s 0.0581 0.0629 0.0741 -0.0017 0.0226 0.0087 0.1261 0.1685 -0.0201 0.0996 7 FE1 2px -0.0269 0.0229 -0.0002 -0.0057 0.0335 -0.0308 -0.0041 -0.0012 -0.0467 -0.0085 8 FE1 2px -0.2382 0.2029 -0.0023 -0.0521 0.3129 -0.2886 -0.0362 -0.0131 -0.4518 -0.0865 9 FE1 2px 0.1397 -0.1161 -0.0026 0.0431 -0.2402 0.2413 0.0383 0.0068 0.4309 0.0892 10 FE1 2px 0.2915 -0.2412 0.0289 -0.0518 -0.6475 0.3594 0.1115 -0.0355 0.5845 0.1757 11 FE1 2px 0.0454 -0.0305 0.0139 -0.1030 0.0617 0.1669 0.1068 -0.0740 0.1264 -0.0766 12 FE1 2pz -0.0248 -0.0280 0.0481 0.0006 0.0043 0.0035 0.0224 0.0277 -0.0038 0.0360 13 FE1 2pz -0.2183 -0.2469 0.4298 0.0050 0.0406 0.0334 0.2117 0.2607 -0.0378 0.3734 14 FE1 2pz 0.1506 0.1726 -0.3201 -0.0052 -0.0326 -0.0275 -0.1879 -0.2352 0.0268 -0.3257 15 FE1 2pz 0.1426 0.1109 -0.4968 0.0010 -0.1373 -0.0521 -0.7117 -0.9554 0.1587 -0.7691 16 FE1 2pz -0.1560 -0.1828 -0.3295 0.0023 -0.0886 -0.0104 -0.3446 -0.4305 0.0613 -0.3675 17 FE1 3d0 -0.1033 -0.1439 -0.0047 -0.0259 0.0063 0.0169 -0.0243 -0.0404 0.0262 -0.2201 18 FE1 3d0 0.2084 0.2844 -0.0236 0.0406 -0.0035 -0.0249 0.0775 0.1207 -0.0850 0.6724 19 FE1 3d0 -0.0533 -0.0319 0.0656 0.0687 -0.1151 -0.0146 0.0929 0.2561 0.0196 0.1727 20 FE1 3d1+ 0.0945 -0.0315 0.0044 -0.3610 0.2859 0.2794 -0.0002 -0.0234 -0.1405 -0.0224 21 FE1 3d1+ -0.1425 0.0385 -0.0104 0.6432 -0.5942 -0.5737 -0.1035 0.1169 0.2589 0.0769 22 FE1 3d1+ -0.0337 0.0740 -0.0555 0.0579 0.3388 -0.0342 0.0600 -0.0374 -0.1163 -0.0752 23 FE1 3d2+ -0.1371 0.1120 0.0172 -0.1880 -0.3128 0.0986 -0.2591 0.1980 -0.0749 -0.0169 24 FE1 3d2+ 0.1849 -0.1441 -0.0240 0.2566 0.6019 -0.1109 0.5491 -0.4191 0.1430 0.0100 25 FE1 3d2+ 0.0562 -0.0372 -0.0266 0.1170 0.0396 0.0045 0.0983 -0.0463 0.0520 -0.0647 26 FE1 4f0 0.0172 0.0211 -0.0344 -0.0021 -0.0013 0.0003 -0.0064 -0.0073 -0.0123 0.0867 27 FE1 4f1+ -0.0014 -0.0030 0.0055 -0.0129 0.0049 -0.0207 -0.0063 0.0074 0.0229 0.0146 28 FE1 4f2+ -0.0032 0.0041 -0.0013 0.0025 -0.0018 -0.0037 0.0101 -0.0068 -0.0038 -0.0065 29 FE1 4f3+ 0.0028 0.0031 -0.0007 0.0006 -0.0004 0.0005 -0.0030 -0.0053 -0.0018 0.0168 30 FE2 1s -0.0569 -0.0634 -0.0464 -0.0064 0.0082 -0.0029 0.0736 0.1019 -0.0012 0.0254 31 FE2 1s -0.1889 -0.2119 -0.1415 -0.0218 0.0276 -0.0101 0.2532 0.3495 -0.0017 0.0824 32 FE2 1s 0.0526 0.0633 -0.0092 0.0071 -0.0066 0.0048 -0.0726 -0.0957 -0.0100 0.0032 33 FE2 1s 0.5759 0.6285 0.4772 0.0422 -0.0559 0.0129 -0.7865 -1.1316 0.0426 -0.4863 34 FE2 1s -0.6270 -0.7075 -1.4079 0.0609 -0.4117 -0.0489 -1.2163 -1.4865 0.2146 -0.9830 35 FE2 1s -0.0040 0.0028 -0.0853 0.0075 -0.0214 -0.0070 -0.1257 -0.1637 0.0187 -0.1163 36 FE2 2px -0.0215 0.0206 0.0004 -0.0265 -0.0148 0.0054 0.0358 -0.0231 0.0248 0.0026 37 FE2 2px -0.1865 0.1793 0.0032 -0.2391 -0.1353 0.0491 0.3326 -0.2153 0.2313 0.0251 38 FE2 2px 0.1146 -0.1109 -0.0016 0.1791 0.1018 -0.0376 -0.2867 0.1851 -0.2257 -0.0244 39 FE2 2px 0.2650 -0.2723 -0.0346 0.4351 0.4079 -0.1491 -0.4674 0.2988 -0.3512 -0.0661 40 FE2 2px 0.0812 -0.0635 0.0184 -0.0415 0.0066 -0.1893 -0.1135 0.0728 -0.1459 -0.0108 41 FE2 2pz 0.0272 0.0324 0.0273 0.0031 0.0025 0.0013 0.0186 0.0278 -0.0042 0.0242 42 FE2 2pz 0.2345 0.2803 0.2387 0.0274 0.0231 0.0119 0.1715 0.2561 -0.0399 0.2383 43 FE2 2pz -0.1447 -0.1725 -0.1679 -0.0205 -0.0163 -0.0104 -0.1424 -0.2149 0.0313 -0.2082 44 FE2 2pz -0.3864 -0.5034 -0.4467 -0.0478 -0.0985 -0.0126 -0.7288 -1.0341 0.1402 -0.6550 45 FE2 2pz -0.0546 -0.0484 -0.3750 0.0229 -0.1029 -0.0224 -0.3531 -0.4502 0.0605 -0.3148 46 FE2 3d0 -0.0260 -0.0433 -0.2658 -0.0259 -0.0024 0.0153 -0.0022 -0.0186 -0.0504 0.3232 47 FE2 3d0 0.0188 0.0394 0.4192 0.0461 0.0013 -0.0250 -0.0275 -0.0065 0.1137 -0.7768 48 FE2 3d0 0.0201 -0.0496 0.1408 -0.0740 -0.0058 -0.0136 -0.2318 -0.3925 0.0435 -0.1673 49 FE2 3d1+ -0.0898 0.0633 -0.0314 0.2717 0.0348 0.3665 -0.0490 0.0286 -0.1234 0.0029 50 FE2 3d1+ 0.1572 -0.1122 0.0580 -0.5417 -0.1030 -0.8004 0.1365 -0.0838 0.1697 -0.0209 51 FE2 3d1+ 0.0168 -0.0019 -0.0320 0.0896 0.2875 -0.0369 -0.0872 0.0742 0.0061 -0.0753 52 FE2 3d2+ -0.1069 0.0892 -0.0056 0.0659 0.2224 0.0084 -0.1783 0.1163 0.2850 0.0005 53 FE2 3d2+ 0.1708 -0.1373 0.0141 -0.1679 -0.4069 -0.1112 0.3713 -0.2413 -0.6121 -0.0124 54 FE2 3d2+ 0.0743 -0.0883 0.0190 0.1209 -0.1368 0.0679 -0.0401 0.0026 -0.0786 0.0315 55 FE2 4f0 0.0026 0.0034 0.0057 0.0017 0.0001 -0.0002 0.0094 0.0135 -0.0060 0.0421 56 FE2 4f1+ 0.0040 -0.0053 -0.0006 -0.0122 0.0050 0.0044 -0.0137 0.0071 -0.0112 0.0024 57 FE2 4f2+ 0.0070 -0.0054 0.0010 -0.0006 -0.0035 -0.0042 -0.0083 0.0066 -0.0015 0.0021 58 FE2 4f3+ -0.0004 -0.0015 -0.0056 -0.0004 0.0005 -0.0004 -0.0002 0.0015 0.0007 -0.0144 59 H1 1s 0.0367 -0.1134 0.0364 -0.0495 0.0047 -0.0203 -0.0981 0.0469 0.0393 -0.0583 60 H1 1s 0.0348 -0.0857 -0.0030 -0.0232 0.0258 -0.0044 -0.0662 0.0287 -0.0044 0.0440 61 H23 1s -0.1442 -0.0258 0.0585 0.0578 -0.0158 0.0260 0.0685 -0.0929 -0.0176 -0.2067 62 H23 1s -0.1212 -0.0242 -0.0182 0.0182 -0.0269 0.0010 0.0483 -0.0495 0.0059 0.1032 63 O1 1s 0.3750 -0.5622 -0.0825 -0.0496 -0.0262 -0.0121 0.0106 -0.0121 -0.0353 0.2396 64 O1 1s 0.0729 -0.1393 -0.0806 0.0331 -0.0754 -0.0269 -0.0419 0.0075 -0.0544 0.2471 65 O1 2px 0.1357 -0.1596 0.0325 -0.1503 0.0747 -0.0119 0.0127 0.0054 0.0094 0.0099 66 O1 2px -0.0540 0.1599 -0.0118 0.0042 0.0080 -0.0069 0.1819 -0.1149 -0.0636 -0.0294 67 O1 2px -0.1167 0.1942 -0.0060 0.0334 -0.0370 0.0026 0.0674 -0.0533 -0.0088 -0.0314 68 O1 2pz -0.1106 -0.0087 -0.1153 -0.0727 -0.1433 -0.0170 0.1858 0.0824 0.2313 -0.1495 69 O1 2pz 0.1159 0.0078 0.1500 0.0901 0.0431 -0.2139 -0.4054 -0.1599 -0.4313 0.2301 70 O1 2pz 0.0130 -0.1181 -0.0889 0.1647 -0.0886 -0.3086 -0.5953 -0.1000 -0.4691 0.0210 71 O1 3d0 0.0635 -0.0180 -0.0617 0.1101 -0.0377 0.0195 0.0958 -0.0803 -0.0816 0.0402 72 O1 3d1+ 0.0177 -0.0141 -0.0054 0.0169 -0.0339 -0.2317 -0.2967 -0.1614 -0.2879 -0.0283 73 O1 3d2+ 0.0325 -0.0592 0.0427 -0.0763 0.0290 -0.0292 -0.0483 0.0221 0.0286 -0.1241 74 O23 1s -0.6877 0.1432 -0.2392 -0.0159 0.0267 0.0529 -0.0056 -0.0074 -0.0187 0.3992 75 O23 1s -0.1454 0.0126 -0.1728 -0.0770 0.0488 0.0569 0.0013 -0.0562 0.0137 0.3984 76 O23 2px 0.3429 -0.2369 -0.0085 -0.1265 0.0433 0.0324 -0.2279 0.1464 0.1360 0.0262 77 O23 2px -0.3854 0.2410 -0.0112 0.1695 0.0112 -0.0801 0.4874 -0.3702 -0.2705 -0.0710 78 O23 2px -0.3665 0.1985 -0.0568 0.2384 -0.0659 -0.0220 0.2998 -0.1810 -0.1349 0.1378 79 O23 2py 0.0691 0.0632 -0.0302 -0.1029 0.0570 -0.0281 0.1109 -0.1235 -0.0741 0.0369 80 O23 2py -0.0227 -0.1672 0.0268 -0.0975 0.0072 0.0433 -0.0857 0.0529 0.0999 -0.1103 81 O23 2py -0.1048 -0.0765 -0.0248 -0.1022 0.0616 0.0164 -0.0440 0.0560 0.0491 0.1162 82 O23 2pz -0.0428 -0.1834 -0.2528 0.0362 0.1579 -0.0043 0.0845 0.3213 -0.1773 -0.3418 83 O23 2pz 0.0588 0.2115 0.3087 -0.0276 -0.1024 0.2407 -0.1956 -0.7126 0.3707 0.5628 84 O23 2pz -0.1302 0.0603 -0.2412 -0.0071 -0.2079 0.3118 -0.1795 -0.8014 0.5030 -0.0219 85 O23 3d2- -0.0295 -0.0300 0.0683 -0.0060 -0.0247 0.0428 -0.1126 0.0668 0.1227 -0.3485 86 O23 3d1- 0.0011 -0.0221 0.0135 0.0730 0.1360 -0.3243 0.1676 0.5099 -0.1433 -0.0553 87 O23 3d0 0.0024 0.0844 -0.1110 -0.1338 0.0430 -0.0075 -0.1198 0.0526 0.0530 0.1583 88 O23 3d1+ 0.0093 -0.0137 0.0155 -0.1020 -0.2153 0.1120 0.1399 0.2762 -0.3680 -0.0923 89 O23 3d2+ 0.1062 -0.0548 -0.0260 -0.1930 0.0463 0.0208 -0.2610 0.1912 0.1990 0.1621 90 N12 1s -0.0752 -0.0510 0.1075 -0.0049 0.0270 -0.0224 -0.0216 -0.0032 -0.0133 0.0473 91 N12 2px 0.1417 0.0712 -0.2012 0.0543 -0.0803 0.0065 0.0491 0.0147 0.0496 -0.0916 92 N12 2px -0.0756 0.0831 -0.0308 0.0182 -0.2237 -0.0984 -0.1324 0.0563 0.0741 0.0361 93 N12 2py 0.2127 0.1578 -0.3456 0.0094 -0.1443 0.0706 0.0406 0.0537 0.0472 -0.1629 94 N12 2py 0.0363 0.0128 -0.0817 0.1548 -0.2263 -0.1338 -0.1705 0.0715 0.0732 -0.0127 95 N12 2pz 0.2069 0.1521 -0.3029 0.0391 -0.1088 0.0317 0.0544 0.0381 0.0530 -0.0921 96 N12 2pz 0.0371 0.0571 -0.0761 0.0493 -0.2290 -0.0927 -0.1725 0.0081 0.0609 0.0815 97 N3 1s -0.0074 -0.0378 0.0454 0.0076 -0.0236 0.0348 0.0213 -0.0165 -0.0025 -0.0297 98 N3 2px 0.0025 -0.0527 0.0761 0.0037 -0.0522 0.0800 0.0349 -0.0336 -0.0159 -0.0500 99 N3 2px -0.0327 -0.0015 0.0459 0.0666 -0.1427 -0.0965 -0.0964 0.0874 0.0556 0.2144 100 N3 2pz 0.0332 0.1481 -0.1905 -0.0630 0.1850 -0.1130 -0.0417 0.0479 -0.0235 0.0942 101 N3 2pz 0.0640 0.0292 -0.0520 -0.0771 0.3063 0.1605 0.1788 -0.2015 -0.1298 -0.3147 102 N45 1s -0.0864 -0.0747 -0.0596 -0.0458 -0.0185 -0.0089 0.0240 -0.0226 0.0237 -0.0285 103 N45 2px 0.1576 0.1241 0.1036 0.1153 0.0338 0.0687 -0.0515 0.0333 -0.0641 0.0529 104 N45 2px -0.0517 0.1305 0.0466 0.0192 0.1372 0.0598 -0.0256 0.0263 0.0602 -0.0323 105 N45 2py 0.2521 0.2355 0.1836 0.1718 0.0924 0.0547 -0.1168 0.0779 -0.0403 0.0909 106 N45 2py 0.0893 0.0610 0.1205 0.1175 -0.0053 0.1566 -0.0343 0.0182 0.0517 -0.0185 107 N45 2pz -0.2242 -0.2029 -0.1903 -0.1481 -0.0602 -0.0663 0.0909 -0.0565 0.0537 -0.0262 108 N45 2pz 0.0018 -0.0851 0.0491 -0.1229 -0.1358 -0.1027 -0.0314 -0.1819 -0.0475 0.0176 109 N6 1s -0.0260 -0.0558 -0.0315 0.0371 0.0195 0.0050 -0.0287 0.0140 -0.0172 -0.0182 110 N6 2px -0.0980 -0.1889 -0.1139 0.1761 0.1009 0.0625 -0.1279 0.0771 -0.0410 -0.0705 111 N6 2px -0.0895 -0.0206 -0.0853 0.1278 0.0429 0.1765 -0.0629 0.0310 0.0879 0.0570 112 N6 2pz -0.0749 -0.1458 -0.1037 0.1224 0.0621 0.0564 -0.0876 0.0561 -0.0501 -0.0247 113 N6 2pz -0.0450 -0.0113 -0.0108 0.0794 0.1017 0.1043 -0.0978 -0.0208 0.0638 0.0017 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0114 0.0051 0.1083 0.0571 -0.0147 -0.0029 -0.0145 -0.0010 0.0196 -0.1199 2 FE1 1s 0.0484 0.0235 0.4124 0.1918 -0.0491 -0.0108 -0.0587 -0.0032 0.0837 -0.4749 3 FE1 1s -0.0471 -0.0300 -0.2376 -0.0017 -0.0004 0.0043 0.0536 -0.0011 -0.0854 0.2987 4 FE1 1s 0.0081 0.0924 -1.2908 -1.1826 0.2661 0.0984 -0.3276 0.0796 0.5754 0.3953 5 FE1 1s 0.4884 0.3517 0.4919 1.2822 0.0779 -0.5479 1.7502 0.0695 0.3480 -1.2329 6 FE1 1s 0.0437 0.0391 -0.0234 -0.0461 0.0331 -0.0241 0.0815 0.0080 -0.0167 -0.0934 7 FE1 2px 0.0247 -0.0194 -0.0013 -0.0022 -0.0148 0.0018 0.0012 0.0304 -0.0049 0.0035 8 FE1 2px 0.2477 -0.1925 -0.0133 -0.0220 -0.1463 0.0258 0.0129 0.3324 -0.0521 0.0408 9 FE1 2px -0.2745 0.2202 0.0142 0.0228 0.1785 -0.0181 -0.0154 -0.4057 0.0654 -0.0487 10 FE1 2px -0.0824 -0.5911 -0.1154 0.0272 0.2029 0.1319 -0.0150 0.4317 -0.0550 -0.0014 11 FE1 2px 0.1536 0.1566 0.0561 0.0274 -0.0695 0.0023 0.0188 0.0041 -0.0070 0.0142 12 FE1 2pz 0.0100 0.0128 -0.0252 0.0373 -0.0111 0.0006 -0.0160 -0.0003 0.0083 0.0339 13 FE1 2pz 0.1040 0.1315 -0.2470 0.3917 -0.1157 0.0058 -0.1642 -0.0029 0.0846 0.3556 14 FE1 2pz -0.0925 -0.1306 0.2886 -0.4630 0.1400 -0.0112 0.2244 0.0025 -0.1221 -0.4494 15 FE1 2pz -0.1443 -0.0566 -0.0553 -0.4715 0.0960 0.0600 -0.4988 0.0353 0.2284 0.3969 16 FE1 2pz -0.1341 -0.1070 -0.0792 0.0786 -0.1173 0.1212 -0.4715 -0.0413 -0.1212 0.3272 17 FE1 3d0 -0.0404 -0.0187 0.0112 0.0149 -0.0051 -0.0013 0.0328 -0.0107 -0.0455 0.0125 18 FE1 3d0 0.1308 0.0682 -0.0897 -0.0531 0.0241 -0.0015 -0.0457 0.0240 0.0801 -0.0327 19 FE1 3d0 -0.1344 -0.1625 0.0279 0.2054 -0.1019 0.0664 0.1669 -0.0227 -0.4041 -0.1037 20 FE1 3d1+ 0.0002 -0.0840 -0.0090 0.0095 0.0414 0.0162 -0.0032 -0.0882 0.0108 -0.0129 21 FE1 3d1+ -0.1064 0.1141 -0.0072 -0.0743 -0.1520 -0.0855 -0.0026 0.1878 -0.0198 0.0385 22 FE1 3d1+ -0.0488 0.2840 0.0151 -0.0700 -0.0072 0.0986 0.0138 -0.3815 0.0879 0.0157 23 FE1 3d2+ 0.0565 -0.0065 0.0077 0.0075 0.0359 -0.0218 -0.0087 -0.1684 0.0218 -0.0205 24 FE1 3d2+ -0.0600 0.0533 0.0007 0.0166 -0.0490 0.0777 0.0255 0.4092 -0.0579 0.0450 25 FE1 3d2+ 0.1185 0.0645 -0.0016 -0.1032 0.0333 0.0182 -0.0050 -0.3173 0.0785 0.0006 26 FE1 4f0 0.0320 0.0229 -0.0394 -0.0919 0.0303 -0.0042 0.1049 -0.0040 -0.2762 -0.7610 27 FE1 4f1+ -0.0538 0.0345 0.0011 0.0034 -0.0540 -0.0401 -0.0036 0.0501 0.0080 0.0769 28 FE1 4f2+ 0.0304 -0.0158 0.0008 0.0107 0.0186 0.0331 0.0046 0.0590 -0.0081 0.0077 29 FE1 4f3+ 0.0084 0.0107 -0.0305 -0.0041 -0.0008 0.0020 -0.0187 0.0049 0.0033 -0.1067 30 FE2 1s 0.0014 -0.0088 0.0861 -0.0231 -0.0012 0.0135 -0.1132 -0.0060 -0.0468 0.0286 31 FE2 1s 0.0020 -0.0361 0.3373 -0.0870 -0.0033 0.0504 -0.4377 -0.0226 -0.1652 0.1275 32 FE2 1s 0.0117 0.0304 -0.2271 0.0397 -0.0022 -0.0231 0.2578 0.0088 0.0141 -0.1437 33 FE2 1s -0.0082 0.1232 -1.0049 0.2639 0.0403 -0.1582 0.7104 0.1371 1.5355 0.1269 34 FE2 1s -0.4761 -0.4328 0.5715 -0.9234 -0.1960 0.5701 -1.9875 -0.1628 -1.1448 1.2119 35 FE2 1s -0.0439 -0.0377 0.0163 -0.0075 -0.0199 0.0223 -0.0356 -0.0035 0.0486 0.0822 36 FE2 2px 0.0136 -0.0226 -0.0035 0.0019 0.0112 -0.0159 -0.0008 -0.0123 0.0007 0.0039 37 FE2 2px 0.1318 -0.2205 -0.0344 0.0212 0.1189 -0.1581 -0.0078 -0.1330 0.0076 0.0417 38 FE2 2px -0.1541 0.2387 0.0373 -0.0241 -0.1374 0.1966 0.0098 0.1566 -0.0080 -0.0524 39 FE2 2px 0.2546 0.0272 0.0240 -0.0463 -0.2933 0.4030 0.0954 -0.3631 0.0548 0.0374 40 FE2 2px 0.0088 -0.0274 0.0017 0.0853 0.2706 -0.2051 -0.0506 0.0892 -0.0309 0.0143 41 FE2 2pz 0.0045 0.0022 0.0063 -0.0105 0.0055 -0.0049 0.0431 0.0027 0.0209 0.0103 42 FE2 2pz 0.0459 0.0235 0.0505 -0.1032 0.0554 -0.0513 0.4551 0.0288 0.2233 0.1124 43 FE2 2pz -0.0364 -0.0135 -0.0939 0.1221 -0.0631 0.0571 -0.5182 -0.0334 -0.2725 -0.1509 44 FE2 2pz -0.1217 -0.0677 0.1935 -0.1168 -0.0334 0.0896 -0.6021 -0.0378 -0.1142 0.6537 45 FE2 2pz -0.1317 -0.1169 0.1576 -0.3137 0.0082 0.0942 -0.2078 -0.0017 0.0348 0.2579 46 FE2 3d0 0.0907 0.0811 -0.1885 -0.0366 0.0194 -0.0130 0.1474 -0.0099 -0.1859 0.0988 47 FE2 3d0 -0.2164 -0.1860 0.4084 0.0975 -0.0545 0.0347 -0.3469 0.0215 0.4620 -0.1866 48 FE2 3d0 0.0610 0.0675 0.1032 -0.0402 0.1208 -0.0951 -0.0340 -0.0033 -0.1978 0.2678 49 FE2 3d1+ -0.0736 -0.0299 -0.0025 -0.0127 -0.0502 -0.0045 0.0038 -0.0587 0.0019 0.0218 50 FE2 3d1+ 0.1998 0.0655 0.0104 0.0888 0.3020 -0.0206 -0.0238 0.1441 -0.0144 -0.0513 51 FE2 3d1+ 0.2550 -0.0098 0.0072 -0.0654 -0.1617 0.0153 0.0474 -0.3284 0.0675 0.0550 52 FE2 3d2+ 0.0960 0.0361 0.0033 -0.0145 -0.0389 0.0291 -0.0023 0.1085 -0.0036 -0.0355 53 FE2 3d2+ -0.1797 -0.0786 -0.0053 0.0669 0.2020 -0.0920 -0.0030 -0.2501 0.0061 0.0846 54 FE2 3d2+ 0.0066 -0.0427 0.0060 0.0236 -0.0085 0.0598 -0.0333 0.2162 -0.0635 -0.0438 55 FE2 4f0 0.0086 0.0066 -0.0181 -0.0079 0.0028 -0.0007 0.0314 -0.0021 -0.0369 0.0135 56 FE2 4f1+ -0.0362 0.0139 -0.0005 -0.0073 -0.0232 -0.0240 -0.0061 0.0025 -0.0057 0.0062 57 FE2 4f2+ -0.0230 0.0212 0.0021 -0.0138 -0.0383 -0.0131 -0.0018 0.0351 0.0032 -0.0184 58 FE2 4f3+ -0.0022 0.0004 -0.0151 0.0111 -0.0056 0.0036 -0.0359 0.0041 0.0438 -0.0209 59 H1 1s -0.1959 0.1282 -0.0869 -0.0255 -0.0368 -0.0183 0.1088 0.0134 -0.0995 0.0281 60 H1 1s -0.0874 0.1001 0.1168 -0.0482 -0.0024 -0.0449 -0.0254 0.0202 -0.0208 -0.0502 61 H23 1s 0.1638 -0.1180 -0.1816 0.0090 0.0464 -0.0014 0.2030 -0.0406 -0.1831 0.0178 62 H23 1s 0.1059 -0.1121 0.2060 -0.0522 0.0361 0.0419 -0.0082 -0.0124 -0.0405 -0.1709 63 O1 1s 0.1586 -0.3244 0.1531 -0.2315 -0.3575 -0.2503 -0.1349 -0.0227 0.1762 -0.2513 64 O1 1s 0.0217 -0.1799 0.0828 -0.2083 -0.4432 -0.3346 -0.2144 -0.0607 0.1826 -0.3620 65 O1 2px -0.1469 0.0487 -0.0016 -0.0475 -0.0974 -0.0815 0.0192 0.0104 -0.0477 -0.0491 66 O1 2px 0.4030 -0.2220 0.0509 0.1281 0.2994 0.1929 -0.0679 -0.0103 0.1721 0.1318 67 O1 2px -0.0314 -0.1046 -0.3145 0.0961 -0.0958 0.0854 -0.0534 -0.0513 0.0788 0.0314 68 O1 2pz -0.0336 0.0053 0.0510 -0.0133 -0.0374 0.0095 -0.0513 0.0506 0.0242 0.0382 69 O1 2pz 0.0729 0.0365 -0.0689 0.0582 0.0706 -0.0392 0.1133 -0.1891 -0.0076 -0.0688 70 O1 2pz -0.1250 -0.0993 -0.0122 -0.0713 -0.0919 0.1323 -0.2780 0.1357 -0.2709 0.1085 71 O1 3d0 0.1565 -0.0469 -0.2198 0.2059 0.2625 0.5330 -0.2901 -0.0631 0.2707 -0.1963 72 O1 3d1+ 0.0754 0.0943 0.0469 0.0369 -0.1050 0.0530 0.0168 -0.0658 0.0610 0.1441 73 O1 3d2+ -0.4135 0.3176 -0.3057 0.1212 0.1138 0.2610 0.0680 0.0108 -0.1482 -0.0248 74 O23 1s -0.0066 0.3797 0.4489 -0.0548 0.4283 0.2619 -0.2090 0.1024 0.2970 -0.4213 75 O23 1s 0.1230 0.2444 0.2812 0.0789 0.4582 0.3699 -0.3270 0.1524 0.2720 -0.5866 76 O23 2px 0.0391 0.0235 -0.0076 -0.0475 -0.1082 -0.1129 -0.0259 -0.0051 0.0567 0.0319 77 O23 2px -0.0536 -0.0179 -0.0363 0.1038 0.2417 0.2157 0.0799 0.0077 -0.1921 -0.1129 78 O23 2px -0.1844 -0.0866 0.2449 -0.2120 -0.1673 0.0403 0.0814 -0.1596 -0.0156 -0.1451 79 O23 2py -0.1814 0.0492 -0.0160 -0.0111 -0.0537 -0.0267 -0.0425 0.0245 0.0755 0.1184 80 O23 2py 0.4878 -0.2234 -0.0678 0.1028 0.1945 0.0902 0.1478 -0.0538 -0.2956 -0.3358 81 O23 2py 0.1118 -0.1004 0.4851 -0.1472 0.0828 0.0476 0.1593 0.0175 -0.0967 -0.1042 82 O23 2pz -0.0918 -0.1111 0.0933 0.0023 0.0316 0.0092 -0.1139 -0.0525 0.0550 0.0974 83 O23 2pz 0.1072 0.1146 -0.1480 0.0707 -0.0854 -0.0008 0.2482 0.2009 -0.0659 -0.1947 84 O23 2pz -0.1138 -0.1123 -0.0716 -0.3842 -0.1168 0.2532 -0.5376 -0.2204 -0.3682 0.2891 85 O23 3d2- 0.5170 -0.2943 -0.5675 0.1983 -0.0187 -0.0104 0.0951 0.0737 -0.2769 0.0276 86 O23 3d1- 0.0685 0.0590 -0.0217 -0.0540 0.0388 -0.0168 -0.0060 -0.6385 -0.0368 -0.2473 87 O23 3d0 -0.0603 0.1752 -0.4556 0.1310 -0.3890 -0.4522 -0.6480 0.1355 0.4428 -0.2440 88 O23 3d1+ -0.0041 0.0487 0.0307 -0.0373 -0.2125 0.1567 0.0120 0.9764 -0.1073 -0.1711 89 O23 3d2+ 0.2010 0.0245 0.3361 0.0153 0.3756 0.4799 0.0294 0.2463 0.0981 0.1917 90 N12 1s -0.0430 -0.0805 -0.0756 -0.1815 0.0537 0.0125 -0.0276 0.0089 0.0218 0.0076 91 N12 2px 0.0706 0.1336 0.1185 0.2599 -0.0860 -0.0278 0.0413 0.0169 -0.0342 0.0136 92 N12 2px -0.2162 -0.2806 -0.2714 -0.5496 0.1374 0.0115 -0.1400 0.1793 0.0436 0.1032 93 N12 2py 0.1247 0.2175 0.2026 0.4452 -0.1361 -0.0506 0.0667 -0.0492 -0.0475 0.0113 94 N12 2py -0.2740 -0.3789 -0.4598 -0.9982 0.2887 0.1695 -0.2271 -0.0406 0.1539 0.1638 95 N12 2pz 0.1092 0.1989 0.1600 0.3818 -0.1234 -0.0399 0.0475 -0.0123 -0.0320 0.0132 96 N12 2pz -0.1605 -0.3050 -0.3477 -0.9656 0.2759 0.0517 -0.2748 0.1786 0.2405 0.1595 97 N3 1s 0.0776 0.1232 0.0006 -0.0704 0.0095 -0.0037 -0.0067 -0.0006 0.0085 0.0027 98 N3 2px 0.1624 0.2268 -0.0024 -0.1186 0.0157 -0.0147 -0.0174 -0.0072 0.0197 0.0015 99 N3 2px -0.2021 -0.3483 0.0453 0.2620 -0.0172 0.0234 0.0627 -0.0283 -0.0110 -0.0723 100 N3 2pz -0.2857 -0.4404 -0.0058 0.2308 -0.0204 0.0343 0.0235 0.0031 -0.0212 0.0134 101 N3 2pz 0.4885 0.7659 -0.0169 -0.5918 0.0962 -0.0348 -0.1298 -0.1256 0.1735 0.0960 102 N45 1s 0.0035 -0.0074 -0.0218 -0.0128 -0.1094 0.0630 0.1360 -0.0166 0.1501 -0.0256 103 N45 2px -0.0061 0.0120 0.0253 0.0191 0.1584 -0.1065 -0.1748 0.0108 -0.2093 0.0500 104 N45 2px 0.0376 0.0330 -0.1206 -0.0552 -0.3616 0.1372 0.4690 -0.1536 0.4568 -0.0738 105 N45 2py 0.0125 0.0293 0.0477 0.0261 0.2539 -0.1639 -0.3108 0.0546 -0.3668 0.0691 106 N45 2py 0.0045 0.0074 -0.1984 -0.0246 -0.4445 0.3252 0.7366 0.0168 0.7008 -0.1861 107 N45 2pz 0.0161 -0.0090 -0.0657 -0.0236 -0.1974 0.1253 0.2915 -0.0295 0.2699 -0.0385 108 N45 2pz -0.0257 0.0203 0.1377 0.0354 0.5036 -0.2737 -0.7325 0.1404 -0.8592 0.2695 109 N6 1s -0.0126 0.0041 -0.0110 0.0386 0.1186 -0.0895 0.0396 0.0373 0.0612 -0.0128 110 N6 2px -0.0289 0.0123 -0.0255 0.1064 0.3269 -0.2683 0.0960 0.1120 0.1732 -0.0444 111 N6 2px -0.0054 -0.0358 0.1181 -0.2310 -0.7113 0.5955 -0.2874 -0.2019 -0.3637 0.0945 112 N6 2pz -0.0247 0.0119 -0.0335 0.0749 0.2312 -0.1911 0.0964 0.0717 0.1152 -0.0178 113 N6 2pz 0.0691 0.0074 0.0690 -0.1874 -0.4971 0.3729 -0.2167 -0.2530 -0.3318 0.1521 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0311 0.0191 0.1654 -0.0212 -0.0080 0.1222 0.3653 0.0258 0.0088 -0.1396 2 FE1 1s -0.1261 0.0792 0.7090 -0.0902 -0.0341 0.5120 1.5838 0.1130 0.0383 -0.6144 3 FE1 1s 0.0908 -0.0607 -0.6429 0.0801 0.0304 -0.3941 -1.4335 -0.1067 -0.0346 0.5841 4 FE1 1s 0.0150 -0.0358 0.2985 -0.0451 -0.0270 -0.4303 0.1769 0.0133 -0.0031 -0.0795 5 FE1 1s -0.1177 -0.0714 1.2698 -0.0480 -0.0040 0.3205 -1.1601 -0.2039 0.0583 1.0501 6 FE1 1s -0.0152 0.0095 0.0954 -0.0182 -0.0086 -0.0085 -0.0816 -0.0172 0.0001 0.0823 7 FE1 2px -0.0111 0.0574 -0.0128 -0.0409 -0.0242 0.0042 -0.0009 -0.0007 -0.0046 -0.0005 8 FE1 2px -0.1203 0.6514 -0.1527 -0.4975 -0.2908 0.0520 -0.0090 0.0003 -0.0563 -0.0049 9 FE1 2px 0.1567 -0.8034 0.1969 0.6389 0.3933 -0.0693 0.0123 0.0106 0.0774 0.0085 10 FE1 2px -0.0712 0.1228 -0.1537 -0.5732 -0.2653 0.0391 0.0252 -0.3129 -0.1398 -0.0824 11 FE1 2px -0.1033 0.0236 -0.0075 -0.0515 0.0220 0.0034 -0.0115 -0.0538 0.0097 -0.0105 12 FE1 2pz 0.0057 -0.0002 -0.0211 -0.0012 -0.0036 -0.0546 0.0274 0.0030 -0.0010 -0.0100 13 FE1 2pz 0.0611 -0.0044 -0.2665 -0.0125 -0.0434 -0.6646 0.3224 0.0385 -0.0122 -0.1276 14 FE1 2pz -0.0737 0.0007 0.3471 0.0177 0.0581 0.8805 -0.4759 -0.0553 0.0168 0.1856 15 FE1 2pz 0.0129 0.0630 -0.5664 0.0285 -0.0351 -0.6557 1.3143 0.1579 -0.0087 -0.6518 16 FE1 2pz 0.0470 -0.0121 -0.3032 0.0321 0.0153 0.0663 0.2323 0.0530 -0.0092 -0.2671 17 FE1 3d0 0.0043 0.0036 -0.0287 -0.0011 -0.0024 -0.0494 0.0267 0.0043 -0.0031 -0.0227 18 FE1 3d0 -0.0031 -0.0182 0.1416 -0.0003 0.0058 0.1258 -0.1076 -0.0243 0.0097 0.1213 19 FE1 3d0 0.0050 0.0572 0.0624 -0.0840 -0.0272 0.0926 -0.3766 -0.0269 -0.0202 0.0748 20 FE1 3d1+ 0.0787 -0.0514 0.0079 0.0332 0.0209 -0.0123 0.0102 -0.0136 -0.0114 -0.0073 21 FE1 3d1+ -0.1806 0.2513 -0.0319 -0.0933 -0.1001 0.0300 -0.0210 0.0767 0.0416 0.0246 22 FE1 3d1+ 0.1001 0.1283 0.0066 0.0920 0.0739 -0.0804 0.0884 0.1111 -0.0030 -0.0201 23 FE1 3d2+ 0.1330 0.0973 -0.0111 -0.0485 -0.0022 0.0026 0.0037 -0.0029 0.0031 -0.0043 24 FE1 3d2+ -0.3290 -0.3225 0.0357 0.1311 0.0341 -0.0046 -0.0166 -0.0194 -0.0173 0.0096 25 FE1 3d2+ 0.1546 0.0991 -0.0072 0.0209 -0.0223 -0.0344 0.0509 -0.0892 -0.0014 -0.0570 26 FE1 4f0 -0.1091 0.0373 -0.3462 0.0879 0.0420 -0.3409 -0.0462 0.0177 -0.0103 -0.1000 27 FE1 4f1+ -0.0530 0.6052 0.1541 0.5238 0.5133 -0.0593 -0.0152 -0.1272 -0.0358 -0.0304 28 FE1 4f2+ -0.0807 -0.2611 0.0223 0.0906 0.0203 -0.0221 0.0283 -0.3587 -0.1134 -0.1118 29 FE1 4f3+ -0.0248 0.0167 0.1124 -0.0183 -0.0089 0.1078 0.2425 -0.0339 0.0079 0.2165 30 FE2 1s 0.0031 -0.0060 -0.1925 0.0504 0.0316 0.1729 -0.0815 0.0088 0.0107 -0.0697 31 FE2 1s 0.0139 -0.0246 -0.7989 0.2081 0.1310 0.7240 -0.3524 0.0403 0.0458 -0.3098 32 FE2 1s -0.0152 0.0191 0.6284 -0.1571 -0.0997 -0.5710 0.3258 -0.0451 -0.0394 0.3119 33 FE2 1s -0.0092 -0.0120 0.2822 -0.1083 -0.0724 -0.5528 -0.0002 0.0275 -0.0003 -0.1010 34 FE2 1s 0.1366 0.0651 -1.3951 0.1047 0.0478 0.1248 1.0390 0.2134 -0.0516 -1.1165 35 FE2 1s 0.0121 -0.0045 -0.1091 0.0162 0.0030 -0.0598 0.1219 0.0185 -0.0009 -0.0810 36 FE2 2px -0.0187 0.0191 0.0023 0.0436 -0.0540 0.0013 -0.0014 0.0396 0.0054 0.0093 37 FE2 2px -0.2037 0.2099 0.0262 0.5082 -0.6368 0.0159 -0.0164 0.4711 0.0640 0.1103 38 FE2 2px 0.2541 -0.2635 -0.0321 -0.6244 0.7795 -0.0194 0.0209 -0.6244 -0.0854 -0.1452 39 FE2 2px -0.2348 0.0074 0.0534 0.3685 -0.1462 -0.0168 -0.0081 0.6756 0.0806 0.1539 40 FE2 2px -0.0562 -0.0120 0.0106 0.0684 0.0045 -0.0042 0.0008 0.0123 -0.0019 0.0028 41 FE2 2pz 0.0035 -0.0011 -0.0369 0.0096 0.0063 0.0494 0.0118 0.0036 0.0021 -0.0232 42 FE2 2pz 0.0397 -0.0128 -0.4293 0.1132 0.0741 0.5764 0.1376 0.0410 0.0250 -0.2703 43 FE2 2pz -0.0487 0.0141 0.5233 -0.1348 -0.0896 -0.7185 -0.1926 -0.0597 -0.0297 0.3766 44 FE2 2pz 0.0863 -0.0044 -0.3708 0.0309 0.0006 0.1151 0.6820 0.1632 -0.0109 -0.7301 45 FE2 2pz 0.0275 0.0238 -0.3842 0.0218 -0.0001 -0.1746 0.3829 0.0606 -0.0119 -0.2991 46 FE2 3d0 0.0378 -0.0060 0.0565 -0.0066 -0.0029 0.0201 0.0167 -0.0102 0.0036 0.0467 47 FE2 3d0 -0.0850 0.0162 -0.1655 0.0137 0.0013 -0.1077 0.0015 0.0346 -0.0115 -0.1494 48 FE2 3d0 0.0747 -0.0175 0.0081 -0.0048 -0.0027 -0.1124 0.2783 0.0327 0.0041 -0.1651 49 FE2 3d1+ -0.1257 0.0297 -0.0016 0.0495 -0.0644 -0.0004 -0.0013 0.0067 -0.0165 0.0011 50 FE2 3d1+ 0.2936 -0.1366 0.0057 -0.1703 0.2685 -0.0006 0.0030 -0.0366 0.0334 -0.0061 51 FE2 3d1+ -0.2615 0.0107 0.0039 0.0596 0.1156 -0.0459 0.0390 0.1236 -0.0291 0.0044 52 FE2 3d2+ 0.2240 0.0079 0.0146 0.0679 -0.0671 0.0026 -0.0016 0.0482 0.0389 0.0121 53 FE2 3d2+ -0.5365 -0.0621 -0.0359 -0.1991 0.2359 -0.0109 0.0088 -0.1403 -0.1081 -0.0364 54 FE2 3d2+ 0.2875 0.0599 0.0353 0.1056 -0.0646 0.0397 -0.0449 0.1588 0.1046 0.0587 55 FE2 4f0 0.0038 -0.0057 0.3174 -0.0765 -0.0226 -0.0342 -0.4868 -0.0205 -0.0325 0.0305 56 FE2 4f1+ -0.0413 0.0723 0.0053 0.0783 -0.2728 -0.0179 -0.0243 -0.5461 0.7515 -0.1092 57 FE2 4f2+ 0.1194 0.0612 -0.0023 0.1864 -0.3959 0.0322 0.0068 -0.5135 -0.6264 -0.1050 58 FE2 4f3+ -0.0041 -0.0046 -0.2377 0.0537 0.0415 0.0632 0.2049 -0.2025 -0.0002 0.8476 59 H1 1s -0.0706 0.0363 -0.0216 -0.0109 -0.0573 0.0318 0.0179 0.0287 -0.0035 0.0120 60 H1 1s -0.0573 0.0888 -0.0358 0.1053 0.0346 -0.1013 0.0852 -0.0905 0.0517 -0.0122 61 H23 1s 0.0965 -0.0378 -0.0063 0.0286 0.0664 0.0422 0.0450 -0.0335 0.0079 0.0037 62 H23 1s 0.0177 -0.0554 -0.1352 -0.0815 -0.0337 -0.1141 0.1093 0.0859 -0.0528 0.0611 63 O1 1s 0.1659 0.3591 -0.0978 0.0566 -0.2539 0.2785 0.0279 0.1129 0.0367 0.0254 64 O1 1s 0.2822 0.4744 -0.1446 0.0830 -0.2942 0.2803 0.0764 0.1002 0.0408 0.0870 65 O1 2px -0.0247 0.1046 -0.0504 0.0333 -0.0854 0.1066 0.0418 0.0326 0.0136 -0.0022 66 O1 2px 0.0804 -0.3703 0.1476 -0.1192 0.2579 -0.1691 -0.1543 -0.0649 -0.0562 -0.0508 67 O1 2px 0.1281 -0.1239 0.0831 -0.0724 0.0605 0.0126 -0.0944 -0.0290 -0.0463 0.0315 68 O1 2pz 0.0242 -0.0469 -0.1168 0.0640 -0.0558 -0.0222 0.0089 -0.0188 0.0033 -0.0465 69 O1 2pz -0.0593 0.1408 0.2029 -0.1269 0.1600 0.0435 -0.0154 0.1319 0.0209 0.0823 70 O1 2pz 0.0494 -0.0551 -0.1266 0.1979 -0.0646 0.0994 -0.0847 0.1568 0.0234 0.0076 71 O1 3d0 0.2832 0.1310 0.0082 0.0708 -0.0137 0.1215 -0.0807 -0.0152 0.0472 -0.0471 72 O1 3d1+ 0.0149 -0.2651 -0.2510 0.4673 -0.1402 -0.0431 -0.1234 0.1218 0.0344 -0.0108 73 O1 3d2+ -0.0518 0.1736 -0.0743 -0.0078 -0.1851 0.2253 0.0396 0.1269 -0.0017 -0.0292 74 O23 1s -0.3071 -0.2954 -0.1159 0.0070 0.3212 0.5058 0.0654 -0.1344 -0.0132 -0.0220 75 O23 1s -0.4730 -0.3745 -0.2113 -0.0079 0.3653 0.5069 0.1568 -0.1598 -0.0176 0.1007 76 O23 2px 0.1337 0.0930 0.0256 -0.0367 -0.1213 -0.0902 -0.0493 0.0734 0.0070 0.0256 77 O23 2px -0.2611 -0.2512 -0.0858 0.0902 0.3034 0.1262 0.1747 -0.1782 -0.0156 -0.0033 78 O23 2px 0.4744 0.0283 -0.0605 0.0815 0.0201 -0.0002 0.0894 0.0050 0.0188 -0.0285 79 O23 2py -0.0808 0.0545 0.0660 0.0019 -0.0700 -0.1856 -0.0641 -0.0020 -0.0041 0.0086 80 O23 2py 0.1783 -0.2311 -0.2124 -0.0449 0.2069 0.2954 0.2450 -0.0107 -0.0233 0.0830 81 O23 2py -0.1761 -0.1313 -0.1520 -0.0349 0.0900 -0.0235 0.1662 -0.0066 -0.0468 -0.0523 82 O23 2pz -0.0079 0.0269 -0.2461 0.0074 0.0917 -0.0592 0.0312 0.0402 -0.0046 -0.0829 83 O23 2pz 0.0247 -0.0875 0.4190 -0.0158 -0.2365 0.1250 -0.0603 -0.1522 -0.0202 0.0895 84 O23 2pz -0.0308 0.1234 -0.4010 -0.2091 0.0774 0.0676 0.0265 -0.1440 -0.0638 -0.1994 85 O23 3d2- -0.4323 -0.1852 -0.0369 0.1156 0.2284 0.3203 0.1013 -0.1337 -0.0172 -0.1328 86 O23 3d1- -0.1961 -0.0813 0.5917 0.1162 -0.2007 0.0354 0.2179 -0.0083 -0.0258 0.0701 87 O23 3d0 -0.4125 -0.1268 -0.0243 -0.0472 0.0448 0.2570 -0.1662 0.0361 -0.0457 -0.0776 88 O23 3d1+ 0.1749 -0.2855 0.4125 0.3609 -0.1042 -0.0052 0.1368 0.2248 0.1044 0.0878 89 O23 3d2+ -0.8542 0.0455 0.0241 0.0079 -0.0961 -0.1879 -0.0733 -0.0324 -0.0851 0.0631 90 N12 1s -0.0002 -0.0265 0.0128 0.0205 0.0117 0.0045 -0.0147 -0.0043 0.0026 0.0035 91 N12 2px -0.0247 0.0612 -0.0284 -0.0527 -0.0361 -0.0180 0.0448 0.0033 -0.0073 -0.0231 92 N12 2px -0.0735 -0.0525 -0.0231 -0.0240 0.0227 -0.0992 0.1242 0.0043 -0.0005 -0.0756 93 N12 2py 0.0289 0.0979 -0.0421 -0.0734 -0.0406 -0.0362 0.0812 0.0140 -0.0039 -0.0391 94 N12 2py 0.0643 0.0441 -0.0630 -0.0354 -0.0443 -0.2146 0.2738 0.0152 -0.0195 -0.1679 95 N12 2pz -0.0026 0.0822 -0.0302 -0.0564 -0.0369 -0.0507 0.1022 0.0151 -0.0023 -0.0401 96 N12 2pz -0.0227 -0.0243 -0.0590 0.0026 -0.0112 -0.1427 0.2819 -0.0009 0.0005 -0.0981 97 N3 1s -0.0047 0.0229 0.0003 -0.0141 -0.0066 0.0092 -0.0150 0.0022 -0.0014 0.0051 98 N3 2px 0.0003 0.0389 -0.0030 -0.0371 -0.0197 0.0074 -0.0115 -0.0036 -0.0054 0.0052 99 N3 2px 0.0267 -0.0088 0.0093 -0.0408 -0.0204 0.0706 -0.0703 -0.0391 -0.0111 0.0530 100 N3 2pz 0.0157 -0.1287 0.0123 0.0901 0.0476 -0.0565 0.0829 0.0023 0.0056 -0.0350 101 N3 2pz -0.0137 0.0263 -0.0096 0.0506 0.0231 -0.0726 0.1203 0.0331 0.0110 -0.0412 102 N45 1s -0.0150 -0.0031 0.0025 -0.0139 0.0160 -0.0181 0.0000 -0.0048 0.0000 -0.0087 103 N45 2px -0.0192 0.0148 0.0094 0.0402 -0.0489 0.0223 -0.0105 0.0397 0.0042 0.0211 104 N45 2px -0.1890 -0.0331 0.0649 -0.0169 0.0293 -0.1375 -0.0438 -0.0347 -0.0153 0.0335 105 N45 2py 0.0765 0.0183 0.0176 0.0592 -0.0679 0.0380 -0.0156 0.0371 0.0073 0.0286 106 N45 2py 0.0411 0.0205 0.1236 0.0073 -0.0764 -0.1904 -0.1160 0.0833 0.0294 0.1087 107 N45 2pz -0.0157 -0.0192 -0.0002 -0.0457 0.0553 -0.0099 0.0216 -0.0231 -0.0039 -0.0262 108 N45 2pz 0.1674 -0.0176 -0.0587 -0.0130 0.0190 0.1533 0.1166 -0.0453 -0.0154 -0.0934 109 N6 1s 0.0086 0.0050 0.0004 0.0083 -0.0171 -0.0066 0.0003 0.0062 0.0004 -0.0025 110 N6 2px 0.0344 0.0292 -0.0048 0.0637 -0.0824 -0.0167 0.0080 0.0550 0.0071 0.0010 111 N6 2px -0.0258 -0.0056 -0.0536 0.0579 -0.0265 0.1182 0.0496 0.0949 0.0106 -0.0199 112 N6 2pz 0.0106 0.0226 0.0011 0.0386 -0.0564 -0.0014 0.0090 0.0271 0.0045 -0.0047 113 N6 2pz -0.0829 -0.0023 -0.0244 0.0440 0.0003 0.0526 0.0681 0.0706 0.0110 -0.0346 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2436 0.0388 0.1460 0.0946 0.0041 -0.0054 -0.0289 0.0037 -0.1283 0.0680 2 FE1 1s -1.0865 0.1721 0.6471 0.4278 0.0294 -0.0308 -0.1745 0.0199 -0.7016 0.3704 3 FE1 1s 1.0924 -0.1694 -0.6269 -0.4388 -0.0804 0.0591 0.3737 -0.0278 1.0272 -0.5148 4 FE1 1s -0.6785 0.0997 0.4152 0.5010 0.2075 -0.1564 -1.5093 0.2415 -1.4741 1.0437 5 FE1 1s -0.1102 -0.0958 -0.9089 2.0247 1.2616 -0.4613 -2.3890 -0.4522 -2.0848 0.1626 6 FE1 1s -0.0178 0.0104 -0.0500 0.1753 -0.0404 0.0176 -0.0317 -0.0017 0.0164 0.0528 7 FE1 2px 0.0032 0.0209 -0.0011 0.0003 -0.0091 -0.0063 -0.0030 -0.0062 -0.0025 -0.0032 8 FE1 2px 0.0379 0.2541 -0.0119 0.0043 -0.1169 -0.0810 -0.0679 -0.1044 -0.0692 -0.0843 9 FE1 2px -0.0553 -0.3563 0.0181 -0.0051 0.2471 0.1465 0.1384 0.1861 0.1499 0.1421 10 FE1 2px 0.1028 0.4548 -0.0330 -0.0043 -1.4237 -0.3396 -0.6470 0.0422 -0.9784 -0.1678 11 FE1 2px -0.0100 -0.0220 -0.0018 -0.0030 0.1165 -0.1426 -0.0669 -0.1410 -0.1004 -0.2053 12 FE1 2pz -0.0008 -0.0005 0.0197 -0.0041 -0.0006 0.0002 -0.0001 0.0009 0.0056 -0.0016 13 FE1 2pz -0.0169 -0.0059 0.2460 -0.0523 -0.0057 0.0030 0.0044 0.0203 0.0977 -0.0161 14 FE1 2pz 0.0120 0.0089 -0.3563 0.0920 0.0257 -0.0124 -0.0492 -0.0371 -0.2516 0.0589 15 FE1 2pz 0.1409 -0.0125 0.7347 -0.7139 -0.3921 0.2079 1.6036 0.0185 1.8605 -0.8286 16 FE1 2pz 0.0664 -0.0020 0.1889 -0.6786 -0.1078 0.0391 0.3499 0.0975 0.3480 -0.1431 17 FE1 3d0 0.0051 0.0038 0.0463 -0.0309 -0.0509 0.0213 0.1072 0.0017 0.0929 -0.0231 18 FE1 3d0 -0.0329 -0.0122 -0.1643 0.1753 0.1967 -0.0875 -0.5079 -0.0024 -0.4322 0.1471 19 FE1 3d0 -0.0032 0.0564 -0.2104 0.0148 -0.4377 0.1481 0.5688 -0.0039 0.2839 0.0278 20 FE1 3d1+ 0.0090 0.0243 0.0046 -0.0018 -0.1945 0.0257 -0.0494 0.0171 -0.0603 -0.0143 21 FE1 3d1+ -0.0332 -0.0677 -0.0039 0.0069 0.8026 -0.1367 0.2357 -0.2143 0.3191 -0.0219 22 FE1 3d1+ -0.0390 -0.0236 0.0734 0.0210 -0.2382 0.2115 0.0711 0.0462 0.2051 -0.2489 23 FE1 3d2+ 0.0020 0.0431 0.0039 0.0052 0.1560 -0.0141 0.0159 0.0101 -0.0032 -0.0489 24 FE1 3d2+ 0.0045 -0.1105 -0.0187 -0.0191 -0.6340 0.0964 -0.0935 0.0379 -0.0466 0.2351 25 FE1 3d2+ -0.0420 0.0796 0.0567 0.0421 0.7721 -0.8014 -0.1393 -0.0755 -0.4505 -0.8235 26 FE1 4f0 -0.0351 0.0000 0.0807 -0.1104 0.0209 -0.0079 -0.0268 0.0040 -0.0110 -0.0169 27 FE1 4f1+ 0.0273 0.0732 -0.0105 -0.0053 -0.0777 0.0154 -0.0161 0.0715 -0.0306 0.0528 28 FE1 4f2+ 0.1638 0.8257 -0.0249 0.0175 0.1414 0.0170 0.0326 -0.0395 0.0653 -0.0021 29 FE1 4f3+ 0.7728 -0.1283 0.4658 -0.0473 0.0342 -0.0126 -0.0449 -0.0033 -0.0787 0.0182 30 FE2 1s -0.0080 0.0019 0.1683 0.3900 -0.0288 0.0138 0.1551 -0.0078 0.0727 -0.0848 31 FE2 1s -0.0294 0.0078 0.7347 1.7216 -0.1388 0.0680 0.8021 -0.0378 0.4056 -0.4643 32 FE2 1s 0.0043 -0.0040 -0.6866 -1.6437 0.1628 -0.0825 -0.9862 0.0313 -0.6518 0.6691 33 FE2 1s 0.1501 -0.0400 0.3740 0.8858 -0.0669 0.0491 1.0539 0.0894 1.4703 -1.2204 34 FE2 1s 0.1668 0.0751 0.6751 -2.5354 -1.0983 0.4158 1.9833 0.3222 2.0077 -0.3346 35 FE2 1s 0.0167 -0.0082 0.0742 -0.1007 0.0000 -0.0034 0.1242 0.0090 -0.0002 -0.0059 36 FE2 2px 0.0013 0.0163 0.0006 -0.0002 0.0101 0.0131 0.0015 -0.0022 0.0029 0.0008 37 FE2 2px 0.0168 0.2006 0.0066 -0.0030 0.1318 0.2300 0.0176 -0.0455 0.0343 0.0213 38 FE2 2px -0.0212 -0.2581 -0.0089 0.0027 -0.2229 -0.4212 -0.0394 0.0406 -0.0731 -0.0666 39 FE2 2px 0.0073 0.1006 0.0076 0.0042 0.4694 1.7382 0.2846 0.8619 0.3727 0.7215 40 FE2 2px 0.0005 -0.0221 -0.0004 -0.0070 0.0061 0.0369 0.0703 -0.1251 0.0806 0.0569 41 FE2 2pz -0.0039 0.0015 0.0094 -0.0453 -0.0019 0.0009 0.0072 -0.0004 0.0021 -0.0024 42 FE2 2pz -0.0488 0.0182 0.1149 -0.5607 -0.0211 0.0123 0.1334 -0.0087 0.0310 -0.0479 43 FE2 2pz 0.0567 -0.0238 -0.1503 0.7930 0.0443 -0.0252 -0.2664 0.0120 -0.1172 0.1283 44 FE2 2pz 0.1531 -0.0061 0.3282 -1.7587 -0.2248 0.1467 1.0330 0.1089 1.8405 -1.1213 45 FE2 2pz 0.0571 0.0089 0.2336 -0.3885 -0.3088 0.1137 0.6447 0.0738 0.4742 -0.0133 46 FE2 3d0 -0.0083 -0.0004 -0.0483 0.0815 0.0108 -0.0064 -0.0163 -0.0122 -0.1081 0.0488 47 FE2 3d0 0.0457 -0.0018 0.1749 -0.2545 -0.0576 0.0304 0.1019 0.0543 0.5222 -0.2238 48 FE2 3d0 -0.0007 -0.0146 -0.0981 -0.2937 0.0985 -0.0040 0.2426 -0.1559 -0.5168 -0.1291 49 FE2 3d1+ -0.0003 0.0073 0.0019 -0.0004 -0.0277 -0.2444 0.0143 -0.0504 0.0205 -0.0007 50 FE2 3d1+ 0.0007 -0.0489 -0.0071 -0.0005 0.0676 0.9722 -0.0489 0.3607 -0.0966 0.0854 51 FE2 3d1+ -0.0367 -0.0615 0.0493 0.0177 0.1729 -0.4373 0.2401 0.3890 0.4051 0.5834 52 FE2 3d2+ 0.0066 0.0457 -0.0017 0.0011 -0.0454 -0.1169 0.0108 0.0150 0.0073 -0.0309 53 FE2 3d2+ -0.0199 -0.1409 0.0070 -0.0025 0.1272 0.4956 -0.0431 0.0402 -0.0403 0.1630 54 FE2 3d2+ 0.0185 0.0442 -0.0347 -0.0149 0.1820 -0.2544 0.2526 0.3700 0.1980 -0.2574 55 FE2 4f0 -0.3027 0.0933 0.6975 -0.2148 -0.0216 0.0087 0.0391 -0.0053 0.0044 0.0049 56 FE2 4f1+ -0.0196 -0.1206 0.0069 -0.0141 0.0040 0.0680 0.0052 0.0890 -0.0028 0.0534 57 FE2 4f2+ -0.0423 -0.2975 -0.0005 0.0062 0.0387 0.1004 0.0110 0.0846 0.0010 0.0262 58 FE2 4f3+ -0.3173 0.0861 0.0653 -0.0546 -0.0078 0.0037 0.0185 0.0011 0.0420 -0.0309 59 H1 1s 0.0020 0.0275 0.0032 0.0088 0.0454 0.0144 0.4697 -0.8446 -0.2382 0.5862 60 H1 1s 0.0096 -0.1046 0.0137 0.0317 -0.1649 0.2970 0.1627 -0.8087 0.0171 -1.2576 61 H23 1s -0.0011 -0.0262 0.0083 0.0130 -0.0986 0.0206 1.0518 0.6138 -0.9273 -0.4760 62 H23 1s 0.0902 0.0873 -0.0217 0.0836 0.0730 -0.2312 0.6731 0.6618 0.0710 1.3637 63 O1 1s 0.0034 0.0979 0.0129 0.0254 0.3273 -0.5895 0.0913 -0.0208 0.4257 0.1467 64 O1 1s 0.0425 0.0305 0.0226 0.0500 0.5045 -0.9111 0.2130 -0.0470 0.8307 0.4147 65 O1 2px -0.0070 0.0264 0.0258 0.0244 -0.0089 -0.0205 0.1503 -0.3771 0.0122 -0.2094 66 O1 2px -0.0187 -0.0199 -0.0655 -0.0879 -0.2229 0.2938 -0.7083 1.4982 -0.1120 0.5464 67 O1 2px 0.0213 -0.0344 -0.0500 -0.1102 -0.3722 0.2760 0.0078 0.3874 0.0943 0.3989 68 O1 2pz -0.0053 0.0266 0.0548 -0.0603 -0.1147 -0.1730 -0.1041 -0.1244 -0.2439 0.0211 69 O1 2pz 0.0431 -0.1114 -0.0756 0.1021 0.5431 0.6903 0.5089 0.3881 0.9634 -0.1005 70 O1 2pz 0.0300 0.0222 -0.0273 -0.2733 -0.0997 0.6479 0.6483 0.0194 0.4969 0.3492 71 O1 3d0 -0.0144 0.0053 -0.0465 -0.0712 0.0504 -0.0622 0.1494 -0.3589 -0.0510 0.1086 72 O1 3d1+ 0.0376 0.0110 0.1181 0.0126 -0.3954 -0.3187 -0.1672 -0.0183 -0.1807 0.0545 73 O1 3d2+ -0.0424 0.1214 0.0503 0.0712 0.1418 -0.2349 -0.2293 0.4762 0.1735 -0.1404 74 O23 1s 0.0187 -0.0561 0.0037 0.0318 -0.5753 0.6672 -0.4359 0.1049 0.1504 0.0625 75 O23 1s 0.1516 0.0040 0.0039 0.0757 -0.9344 1.0489 -0.7344 0.2031 0.2457 -0.0001 76 O23 2px 0.0253 0.0992 -0.0262 -0.0148 -0.0878 0.1040 -0.2098 -0.0646 0.1214 0.0750 77 O23 2px -0.0033 -0.2269 0.0610 0.0651 0.1127 -0.1638 0.7691 0.3044 -0.4471 -0.1989 78 O23 2px -0.0204 -0.0507 0.0521 0.1374 0.2357 -0.4053 0.0871 0.3682 0.1145 -0.0747 79 O23 2py -0.0017 -0.0367 -0.0311 -0.0457 0.1156 -0.1238 -0.2718 -0.3198 0.1099 -0.3948 80 O23 2py 0.1152 0.1019 0.0610 0.1482 -0.5996 0.5844 1.0827 1.2240 -0.5850 1.2247 81 O23 2py 0.0023 -0.0299 0.0605 0.1756 -0.4638 0.5184 -0.0379 0.1042 -0.0587 0.5774 82 O23 2pz -0.0338 -0.0290 0.1258 -0.1173 0.1875 0.1354 -0.0047 0.0945 -0.1972 0.1239 83 O23 2pz 0.1863 0.1014 -0.2077 0.1850 -0.8231 -0.5467 0.1996 -0.3072 0.7585 -0.6123 84 O23 2pz -0.0394 0.0695 0.1091 -0.4690 -0.7290 -0.3791 0.7715 0.1246 0.3807 -0.4324 85 O23 3d2- -0.1357 -0.2335 0.1061 0.1103 -0.0406 0.0980 -0.5516 -0.3607 0.4133 0.0822 86 O23 3d1- -0.0281 0.0717 -0.2080 -0.0498 -0.5136 -0.3261 0.1168 -0.0410 0.1265 -0.1887 87 O23 3d0 -0.0251 0.0043 -0.1050 -0.1449 -0.0383 0.0659 0.2897 0.2684 -0.3718 -0.1036 88 O23 3d1+ -0.0544 -0.0748 -0.0976 -0.0209 -0.0072 -0.0122 0.1147 0.0119 0.1235 -0.0858 89 O23 3d2+ 0.0179 -0.2005 -0.0555 -0.0671 0.1204 -0.2452 0.3739 0.0887 -0.1316 -0.1038 90 N12 1s -0.0060 -0.0100 -0.0069 0.0078 0.0229 -0.0186 -0.0160 0.0003 -0.0011 -0.0141 91 N12 2px -0.0136 0.0363 0.0341 -0.0061 -0.0426 -0.0240 -0.1525 -0.0065 -0.2748 -0.1326 92 N12 2px -0.0542 -0.0308 0.0750 -0.0324 -0.0526 0.1207 0.1345 0.0484 0.1410 0.1347 93 N12 2py -0.0269 0.0417 0.0617 -0.0113 -0.0380 0.0348 -0.1007 0.0000 -0.0716 0.1751 94 N12 2py -0.1132 0.0785 0.1812 -0.0272 -0.0617 -0.1344 0.1243 0.0373 0.0591 -0.1863 95 N12 2pz -0.0216 0.0297 0.0558 -0.0088 -0.0535 0.0340 0.1940 -0.0501 0.2282 -0.1181 96 N12 2pz -0.0838 0.0348 0.1594 0.0330 -0.0218 -0.0730 -0.0692 0.0359 -0.0042 0.0906 97 N3 1s 0.0007 0.0092 -0.0074 0.0039 -0.0059 0.0112 -0.0252 -0.0067 -0.0139 0.0007 98 N3 2px 0.0102 0.0268 -0.0150 0.0030 -0.1360 0.0622 0.0689 0.0705 0.1006 0.1491 99 N3 2px 0.0419 0.0196 -0.0652 0.0364 0.0582 -0.0920 -0.0795 0.0487 -0.1386 0.0382 100 N3 2pz -0.0362 -0.0527 0.0527 -0.0075 0.0821 -0.0337 0.0548 0.0581 0.0108 0.0518 101 N3 2pz -0.0668 -0.0182 0.0840 0.0286 0.0718 0.0658 -0.0956 -0.0096 -0.0012 0.0308 102 N45 1s -0.0005 -0.0062 0.0069 0.0152 0.0112 -0.0145 0.0070 0.0076 0.0100 -0.0172 103 N45 2px 0.0026 0.0179 -0.0026 0.0318 0.0049 0.0993 0.0243 0.1138 0.0700 -0.0485 104 N45 2px -0.0173 -0.0354 0.0116 0.3202 -0.0204 -0.1900 0.0173 0.0157 -0.0515 0.1988 105 N45 2py 0.0046 0.0275 -0.0047 0.0566 -0.0128 0.0407 -0.0235 -0.0685 0.0505 0.0066 106 N45 2py 0.0024 0.0333 -0.0233 0.5415 0.1128 0.0720 0.0465 0.1109 -0.2408 -0.0611 107 N45 2pz -0.0037 -0.0194 0.0014 -0.0638 0.0050 -0.0294 0.0240 0.1118 0.1649 -0.0033 108 N45 2pz -0.0106 0.0002 -0.1090 -0.5282 -0.1069 -0.0091 0.0134 -0.1303 -0.2842 -0.0672 109 N6 1s 0.0018 0.0058 0.0032 0.0060 -0.0133 0.0106 -0.0041 -0.0062 0.0046 0.0075 110 N6 2px 0.0036 0.0324 0.0035 -0.0338 -0.0069 0.0751 -0.0175 -0.0116 -0.0513 0.0764 111 N6 2px 0.0101 0.0265 -0.0083 -0.3160 0.0005 0.0161 0.0737 0.1855 0.2108 0.0455 112 N6 2pz 0.0025 0.0199 0.0018 -0.0321 -0.0052 0.0305 -0.0201 -0.0960 0.0378 -0.1362 113 N6 2pz -0.0165 0.0091 -0.0359 -0.2417 0.1362 0.0266 0.0588 0.0531 -0.0639 0.0355 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0521 -0.0371 -0.0440 -0.1580 -0.0418 0.0354 0.0237 0.0571 0.1293 0.0601 2 FE1 1s 0.2845 -0.2060 -0.2561 -0.8749 -0.2376 0.2138 0.1392 0.3440 0.7917 0.3736 3 FE1 1s -0.3985 0.2976 0.4501 1.1734 0.3422 -0.3768 -0.2007 -0.5321 -1.1929 -0.6187 4 FE1 1s 0.5822 -0.8151 -1.2114 -2.9697 -1.0059 1.2290 0.8037 1.5996 4.5416 1.3353 5 FE1 1s 1.3313 0.6641 0.2550 -2.4339 1.5893 0.5708 -1.5628 -1.1258 0.2072 -1.5586 6 FE1 1s 0.1249 0.0478 0.1360 -0.4916 0.0245 0.1899 -0.0544 0.0370 0.0435 0.0421 7 FE1 2px -0.0001 -0.0009 0.0000 0.0000 -0.0011 -0.0002 0.0034 -0.0004 -0.0008 0.0052 8 FE1 2px -0.0117 0.0514 -0.0341 -0.0038 0.0224 -0.0338 0.0306 0.0095 -0.0002 -0.1330 9 FE1 2px 0.0672 -0.0860 0.0429 0.0066 -0.0434 0.0678 -0.0633 0.0036 0.0008 0.2606 10 FE1 2px -1.2257 0.0730 0.4045 0.0063 -0.1352 -0.2379 -0.2316 -0.3530 0.0215 -1.1449 11 FE1 2px 0.0624 0.1858 -0.1326 0.0116 0.0314 -0.0949 -0.2583 0.0425 0.0586 -0.5566 12 FE1 2pz -0.0025 0.0001 -0.0001 0.0030 0.0004 -0.0010 -0.0007 0.0001 0.0033 0.0014 13 FE1 2pz -0.0491 -0.0123 -0.0036 0.1197 -0.0191 0.0272 0.0184 -0.0220 -0.0153 -0.0476 14 FE1 2pz 0.1200 0.0103 -0.0248 -0.2578 0.0237 -0.0051 -0.0306 0.0648 0.0578 0.1327 15 FE1 2pz -1.1281 0.1222 0.4478 1.7611 0.2294 -1.0222 -0.0752 -0.6973 -1.1270 -1.1398 16 FE1 2pz -0.5536 -0.3086 -0.4897 0.7643 -0.3385 -0.5403 0.3514 0.2352 0.1437 0.1705 17 FE1 3d0 -0.0227 0.0144 0.0581 0.0132 -0.0015 -0.0119 0.0054 0.0007 -0.0011 -0.0010 18 FE1 3d0 0.1741 -0.0359 -0.1715 -0.1208 -0.0092 0.0844 -0.0102 0.0101 0.0210 0.0186 19 FE1 3d0 0.2590 0.1254 0.3393 -0.7508 -0.0423 0.6900 -0.0254 0.3370 0.0689 0.7513 20 FE1 3d1+ -0.0817 0.0390 0.0210 -0.0063 0.0790 0.0028 -0.0460 -0.0298 0.0175 0.0352 21 FE1 3d1+ 0.4748 -0.1623 -0.1294 0.0187 -0.3016 -0.0060 0.3060 0.1438 -0.0737 -0.1935 22 FE1 3d1+ 0.3024 0.3140 -0.0623 -0.1022 1.0790 0.2334 -0.3062 0.5071 0.1199 0.5708 23 FE1 3d2+ -0.0224 0.0046 0.0407 -0.0109 0.0376 0.0154 0.0519 0.0032 0.0028 -0.0220 24 FE1 3d2+ -0.0251 -0.0057 -0.1201 0.0498 -0.1650 -0.0625 -0.2655 -0.0386 -0.0096 0.1301 25 FE1 3d2+ -0.6812 0.2158 0.5252 -0.2071 0.7942 0.0962 0.3818 0.0744 0.0710 -0.2435 26 FE1 4f0 -0.0491 -0.0337 -0.0901 0.0321 -0.0087 -0.0193 0.0072 0.0149 0.0402 0.0211 27 FE1 4f1+ -0.0598 0.0003 0.0084 0.0041 -0.0176 -0.0102 -0.0084 -0.0157 -0.0041 -0.0193 28 FE1 4f2+ 0.1082 -0.0291 -0.0397 0.0039 0.0079 0.0018 -0.0014 0.0036 0.0035 -0.0081 29 FE1 4f3+ 0.0173 -0.0118 -0.0445 -0.0043 -0.0049 0.0129 -0.0019 0.0124 0.0032 0.0309 30 FE2 1s -0.1520 -0.0497 -0.1296 0.1495 -0.0017 -0.0854 0.0127 0.0116 0.1138 0.0014 31 FE2 1s -0.8354 -0.2778 -0.7225 0.8316 -0.0088 -0.4694 0.0732 0.0699 0.7016 0.0078 32 FE2 1s 1.2103 0.4180 1.0749 -1.1517 0.0070 0.5722 -0.1016 -0.1052 -1.0377 0.0000 33 FE2 1s -2.5002 -0.9443 -2.2952 2.7948 -0.3247 -1.2506 0.5667 0.5155 3.6349 -0.1450 34 FE2 1s -0.9694 -0.2245 0.1699 2.6036 -0.9422 -0.2022 0.8582 0.3558 -3.4333 1.3442 35 FE2 1s -0.0754 -0.0316 -0.0197 0.4962 -0.0555 -0.1855 0.0956 -0.0498 -0.0491 -0.0642 36 FE2 2px 0.0038 0.0008 -0.0021 -0.0002 0.0021 0.0001 0.0023 -0.0026 0.0007 -0.0064 37 FE2 2px 0.0246 0.0344 -0.0157 -0.0009 0.0342 0.0142 0.0641 0.0872 -0.0122 0.1191 38 FE2 2px -0.0574 -0.0859 0.0518 0.0018 -0.0900 -0.0252 -0.1309 -0.1587 0.0195 -0.2305 39 FE2 2px 0.2398 0.6606 -0.4204 0.0093 0.4725 0.1302 0.1019 0.5545 -0.0210 1.0953 40 FE2 2px -0.0161 -0.0669 0.1222 0.0293 -0.1738 0.0858 -0.0396 0.4161 -0.1028 0.6656 41 FE2 2pz -0.0040 -0.0011 -0.0028 0.0029 0.0003 0.0002 -0.0003 -0.0008 -0.0018 -0.0001 42 FE2 2pz -0.0805 -0.0204 -0.0506 0.1002 0.0069 -0.0948 0.0005 -0.0001 0.0047 -0.0022 43 FE2 2pz 0.2211 0.0669 0.1639 -0.2343 -0.0155 0.1631 -0.0024 -0.0002 -0.0330 0.0054 44 FE2 2pz -2.0342 -0.6296 -1.4285 1.9848 -0.0180 -0.5094 0.1705 -0.0674 0.5784 -0.4457 45 FE2 2pz -0.1318 0.0204 0.3170 1.1954 -0.2249 0.0087 0.2774 -0.0711 -0.8692 0.0832 46 FE2 3d0 0.0871 0.0347 0.0692 0.0202 -0.0056 -0.0152 0.0022 0.0075 0.0172 0.0096 47 FE2 3d0 -0.3884 -0.1342 -0.2527 0.0011 0.0269 0.0370 0.0009 -0.0504 -0.0525 -0.0864 48 FE2 3d0 -0.0960 0.1516 -0.1070 1.6701 0.0275 -0.3354 -0.1051 -0.0158 -0.0610 -0.1776 49 FE2 3d1+ 0.0201 -0.0425 0.0166 0.0052 0.0435 0.0039 0.0178 0.0353 -0.0037 0.0290 50 FE2 3d1+ -0.1301 0.2059 -0.0661 -0.0120 -0.1580 -0.0155 -0.1769 -0.1458 0.0323 -0.1695 51 FE2 3d1+ 0.2495 0.0529 -0.1576 -0.0109 1.4408 0.1275 0.4065 0.0872 0.1403 0.8142 52 FE2 3d2+ 0.0279 0.0661 -0.0399 -0.0098 -0.0644 -0.0028 0.0363 -0.0163 -0.0108 0.0148 53 FE2 3d2+ -0.1385 -0.2151 0.1420 0.0380 0.2645 0.0107 -0.1894 0.0219 0.0577 -0.0708 54 FE2 3d2+ 0.4913 0.9669 -0.5948 -0.0871 -0.8288 -0.0319 0.4874 0.3464 -0.1901 -0.0402 55 FE2 4f0 0.0226 0.0269 0.0630 0.0570 0.0021 -0.0134 -0.0015 -0.0137 -0.0394 -0.0151 56 FE2 4f1+ -0.0220 0.0191 -0.0063 0.0033 0.0397 -0.0009 -0.0101 0.0020 0.0035 0.0036 57 FE2 4f2+ -0.0044 0.0741 -0.0321 -0.0047 0.0207 -0.0003 0.0066 0.0017 0.0053 -0.0054 58 FE2 4f3+ -0.0525 -0.0229 -0.0540 0.0027 0.0061 0.0065 -0.0058 -0.0009 -0.0047 0.0002 59 H1 1s -0.2614 0.2946 -0.3295 -0.1370 0.1755 0.2550 0.2230 -0.1038 -0.1456 -0.2026 60 H1 1s 1.1945 -0.2949 0.6041 -0.4191 0.2128 -1.2215 0.3968 0.0705 -0.7983 0.1776 61 H23 1s 0.2274 -0.5523 -0.1833 -0.1581 -0.0143 0.5660 -0.2916 -0.1279 -0.2808 -0.0531 62 H23 1s -0.4541 1.0291 1.4077 -0.8452 0.1735 -2.3278 -0.8773 -0.6626 -1.3299 -0.3175 63 O1 1s 0.3579 -0.0183 0.5144 0.2609 -0.3997 0.3826 -0.3743 0.1088 -0.0089 -0.1607 64 O1 1s 0.6390 -0.0485 1.0046 0.4760 -0.8188 0.7774 -0.9206 0.1645 -0.0369 -0.4107 65 O1 2px 0.3340 -0.0488 0.1395 -0.1294 0.0580 -0.2395 0.1788 0.0113 -0.1336 -0.0498 66 O1 2px -1.2069 -0.0051 -0.6185 0.4798 -0.1872 0.7554 -0.6557 0.0152 0.7985 0.3315 67 O1 2px -0.2654 -0.5024 -0.3134 0.1450 -0.2277 0.0822 -0.0891 0.0695 1.4144 0.0603 68 O1 2pz -0.1119 -0.0984 0.1670 0.1242 -0.1191 -0.0238 0.0002 0.0126 -0.0683 0.2654 69 O1 2pz 0.2941 0.2724 -0.5584 -0.1550 0.3978 0.0241 0.0453 -0.0138 0.1875 -0.7918 70 O1 2pz -0.1079 -0.1827 0.1886 0.6065 -1.3835 0.0453 0.3497 0.5508 -0.8717 2.7551 71 O1 3d0 0.0267 -0.0319 -0.1103 -0.0432 0.0600 0.0466 0.0698 -0.0855 -0.1044 -0.0013 72 O1 3d1+ 0.0915 0.0496 0.0290 -0.2186 0.0089 0.0589 -0.0439 -0.0130 0.0470 -0.0715 73 O1 3d2+ 0.1371 -0.1099 0.1998 0.0902 -0.0550 -0.0177 -0.0485 -0.0346 -0.0701 0.0145 74 O23 1s 0.2377 0.5782 0.7457 0.4287 0.2506 0.5384 0.5414 -0.0988 0.0023 -0.2351 75 O23 1s 0.4897 1.0967 1.4415 0.7454 0.5580 1.0574 1.2473 -0.2562 -0.0780 -0.5661 76 O23 2px 0.0790 -0.4096 -0.2250 0.1444 0.1823 0.1892 0.2462 -0.2980 0.1436 0.0545 77 O23 2px -0.0565 1.1186 0.9353 -0.4951 -0.4059 -0.6365 -0.8333 0.6812 -0.7885 -0.3348 78 O23 2px 0.3908 -0.2284 0.4241 -0.2240 0.4823 -0.0099 0.3164 -1.7181 -1.1610 -0.4598 79 O23 2py 0.0476 -0.0313 -0.3702 0.1887 -0.1242 0.4126 0.1416 0.3454 0.1573 0.0635 80 O23 2py -0.0660 0.2887 1.5774 -0.6808 0.4865 -1.3353 -0.6623 -1.3411 -1.0675 -0.4310 81 O23 2py 0.2043 0.1910 0.6540 -0.0441 0.2347 -0.1281 -1.0582 -0.2470 -2.3036 -0.3230 82 O23 2pz 0.3404 0.1828 -0.1199 0.2391 0.0448 -0.0690 0.0342 0.0408 -0.0305 -0.0678 83 O23 2pz -1.3602 -0.5431 0.2895 -0.2807 -0.0957 0.0173 -0.1714 -0.2844 0.0708 -0.0255 84 O23 2pz -0.0936 0.2425 0.0185 0.9681 0.6447 -0.2051 0.2925 0.1523 -0.6935 -0.4735 85 O23 3d2- 0.0704 0.1847 0.1757 0.1104 -0.0007 -0.0405 -0.0055 0.0051 -0.1222 -0.0461 86 O23 3d1- -0.2463 0.0261 -0.1321 0.3820 -0.0215 -0.1814 -0.0478 -0.0908 -0.0568 -0.1647 87 O23 3d0 -0.0386 -0.0421 -0.1033 -0.0778 0.0382 0.1003 -0.1551 0.0004 -0.2177 0.0016 88 O23 3d1+ -0.1346 -0.0135 -0.0398 0.2113 0.1507 -0.0733 -0.0085 -0.0391 -0.0088 -0.0381 89 O23 3d2+ 0.1381 -0.2992 -0.0854 -0.0536 -0.0848 0.0388 -0.0826 0.0066 0.0676 0.0031 90 N12 1s 0.0079 0.0071 -0.0021 -0.0203 0.0097 0.0033 -0.0102 -0.0062 -0.0406 0.0182 91 N12 2px -0.3088 0.0136 0.0763 -0.0388 0.1416 -0.0551 0.4461 -0.0693 -0.0165 -0.2128 92 N12 2px -0.0315 -0.2134 -0.0055 -0.1014 -0.3010 -0.0139 0.5082 -0.1833 0.0954 -0.3942 93 N12 2py 0.1882 -0.1446 -0.3485 0.0770 -0.1627 -0.2107 -0.2357 0.1082 -0.1119 -0.0180 94 N12 2py -0.2651 -0.0224 0.1003 -0.2611 0.0726 0.0648 0.0518 0.3901 0.1508 0.2014 95 N12 2pz 0.0450 0.1666 0.2189 0.0094 0.1704 0.2219 -0.1775 -0.1062 0.1084 0.1533 96 N12 2pz -0.0207 0.0281 0.1846 0.1838 -0.2346 0.0607 0.1584 -0.2237 0.0301 0.0734 97 N3 1s -0.0090 0.0057 -0.0100 -0.0077 0.0217 -0.0100 -0.0221 -0.0169 -0.0120 -0.0231 98 N3 2px -0.0167 -0.1192 0.1033 0.0089 -0.2743 0.0391 0.3178 0.2133 -0.1783 -0.1434 99 N3 2px -0.0826 -0.1052 0.1866 0.1127 -0.0969 -0.0154 0.3290 0.1215 -0.2222 -0.2369 100 N3 2pz -0.0590 -0.0742 0.0619 0.0123 -0.1459 0.0037 0.2098 0.0544 -0.0995 -0.1074 101 N3 2pz 0.0923 0.0333 -0.0286 0.0748 0.0951 0.0121 -0.0279 0.2769 -0.0038 0.0617 102 N45 1s -0.0024 0.0122 -0.0077 0.0254 0.0019 -0.0153 -0.0022 0.0036 -0.0646 -0.0215 103 N45 2px 0.0392 0.2604 -0.2737 -0.1440 -0.0136 -0.0359 0.3418 -0.2053 -0.1974 0.3901 104 N45 2px 0.0517 -0.0746 -0.0761 0.1912 0.4575 -0.0924 0.3240 -0.2679 0.0669 0.6638 105 N45 2py -0.1661 -0.3170 0.0082 -0.1288 0.1823 -0.0073 -0.2342 0.3820 -0.2230 -0.1323 106 N45 2py 0.1656 0.3277 -0.2612 0.3475 -0.1856 -0.2168 -0.0113 0.5124 0.0305 -0.2529 107 N45 2pz -0.1239 -0.0777 -0.2434 -0.1353 0.3012 -0.0692 0.0746 0.3174 -0.3059 0.1203 108 N45 2pz -0.0139 -0.0207 -0.0868 0.2903 -0.2453 -0.1544 -0.1343 0.3756 -0.5167 0.1464 109 N6 1s -0.0093 -0.0082 0.0017 0.0139 0.0065 -0.0067 -0.0049 0.0009 -0.0306 0.0272 110 N6 2px 0.0560 -0.0399 0.0998 0.1329 0.1583 -0.0099 0.0211 0.1809 0.0906 -0.0539 111 N6 2px 0.1337 0.1874 -0.1370 -0.1903 0.0840 0.0732 0.2005 0.1814 -0.1343 0.0445 112 N6 2pz -0.1345 -0.0519 -0.0448 -0.1012 -0.2936 0.0003 -0.1349 -0.2562 -0.0659 0.0040 113 N6 2pz -0.0001 0.0642 -0.0738 0.0842 0.1369 -0.0186 0.0593 -0.2102 -0.1280 0.1902 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1109 -0.0273 -0.0406 0.0471 0.0057 0.0051 -0.0471 -0.0223 -0.0064 -0.0049 2 FE1 1s -0.6959 -0.1727 -0.2577 0.3013 0.0405 0.0315 -0.3453 -0.1963 -0.0354 0.0661 3 FE1 1s 1.1568 0.3127 0.4907 -0.5456 -0.0465 -0.0678 0.5607 0.2901 0.1319 -0.0971 4 FE1 1s -2.5134 -0.3105 0.0462 0.2867 -0.1993 -0.2381 -0.3697 -1.3865 -1.2726 -0.4221 5 FE1 1s 3.8581 0.4170 -0.8794 1.3712 -2.4568 3.3400 5.8272 15.5795 0.4233 -1.1371 6 FE1 1s -0.1358 -0.0367 0.0301 0.0360 -0.1472 0.2031 0.1070 0.8232 -0.7322 0.4881 7 FE1 2px 0.0011 -0.0009 -0.0052 -0.0070 0.0062 0.0004 0.0025 0.0033 0.0015 0.0016 8 FE1 2px -0.0209 0.0099 0.1374 0.1601 -0.0436 0.0038 -0.0201 -0.0102 -0.0069 -0.0008 9 FE1 2px 0.0370 -0.0222 -0.3249 -0.3696 0.0915 0.0005 0.0566 0.0202 0.0202 0.0032 10 FE1 2px -0.2973 0.6188 1.5706 1.8536 -0.4049 0.2786 -0.3786 -0.1571 -0.1865 0.1169 11 FE1 2px -0.0707 0.0662 0.4483 0.4508 0.0190 0.5501 -0.0390 -0.1560 -0.0760 -0.0077 12 FE1 2pz -0.0014 -0.0009 -0.0015 0.0013 -0.0048 0.0039 0.0057 0.0196 -0.0294 -0.0600 13 FE1 2pz 0.0863 0.0451 0.0856 -0.0756 0.0391 -0.0361 -0.0096 -0.0897 0.0825 0.0411 14 FE1 2pz -0.2453 -0.1209 -0.2351 0.2135 -0.0863 0.0938 -0.0153 0.2325 -0.2377 -0.1417 15 FE1 2pz 2.2291 0.7219 0.9544 -0.9138 0.6627 -0.4062 0.0516 -1.4009 3.0857 0.7092 16 FE1 2pz -0.3894 0.0384 0.3392 -0.4667 0.5478 -0.8708 -0.7360 -3.9431 0.9210 -1.2105 17 FE1 3d0 -0.0087 0.0007 -0.0046 0.0071 0.0070 0.0085 -0.0731 0.0042 -0.0305 -0.0007 18 FE1 3d0 -0.0228 -0.0096 0.0635 -0.0413 -0.0664 -0.0463 0.4449 0.0113 0.1088 0.0274 19 FE1 3d0 -1.4197 -0.3828 -0.7382 0.2902 0.2244 0.3089 -3.6258 -0.2216 -3.3099 -0.5466 20 FE1 3d1+ 0.0074 0.0041 -0.0047 -0.0123 -0.0366 -0.0199 -0.0071 -0.0073 0.0052 -0.0007 21 FE1 3d1+ -0.0541 -0.0432 -0.0013 0.0160 0.2302 0.0642 0.0148 0.0482 -0.0279 0.0200 22 FE1 3d1+ 0.3679 -0.5654 -1.5203 -1.4682 -1.9435 0.0914 0.1732 -0.4358 0.2509 0.1712 23 FE1 3d2+ -0.0132 0.0006 -0.0306 -0.0168 -0.0688 -0.0251 -0.0115 -0.0053 0.0059 0.0028 24 FE1 3d2+ 0.0533 0.0103 0.1640 0.1027 0.3882 0.1602 0.0871 0.0265 -0.0326 -0.0329 25 FE1 3d2+ 0.1835 0.0360 0.0108 0.2256 -2.6172 -0.9430 -0.7353 -0.2694 0.1822 0.2702 26 FE1 4f0 -0.0304 -0.0162 -0.0426 0.0408 0.0007 -0.0039 0.0170 -0.0162 0.0159 -0.0149 27 FE1 4f1+ -0.0014 0.0044 0.0363 0.0372 0.0077 -0.0079 -0.0108 0.0042 -0.0034 0.0062 28 FE1 4f2+ -0.0122 0.0026 -0.0556 -0.0545 0.0038 0.0095 0.0145 -0.0027 0.0038 -0.0002 29 FE1 4f3+ -0.0543 -0.0264 -0.0560 0.0498 -0.0027 0.0115 -0.0206 0.0209 -0.0153 -0.0032 30 FE2 1s 0.0287 0.0002 -0.0468 0.0402 -0.0026 0.0144 -0.0033 0.0417 0.0204 -0.0080 31 FE2 1s 0.1808 0.0020 -0.2973 0.2571 -0.0238 0.1045 -0.0107 0.3756 0.1829 0.0386 32 FE2 1s -0.3080 0.0034 0.5344 -0.4713 0.0058 -0.1636 0.0641 -0.5714 -0.3633 -0.0434 33 FE2 1s 0.7445 0.3566 0.2463 -0.0491 -0.3822 0.0055 1.7400 0.8543 1.4514 -0.2617 34 FE2 1s -3.4448 -0.7164 -0.2115 -0.5765 2.7749 -3.1773 -6.5761 -15.6066 -0.6619 -0.4108 35 FE2 1s 0.1603 0.0493 -0.0044 -0.0499 0.1575 -0.2069 -0.1201 -0.7197 0.7821 0.2734 36 FE2 2px -0.0045 0.0080 0.0001 0.0032 -0.0035 0.0083 -0.0014 -0.0028 -0.0013 0.0007 37 FE2 2px 0.0901 -0.1835 -0.0008 -0.0498 0.0371 -0.0421 0.0115 0.0109 0.0028 0.0008 38 FE2 2px -0.1825 0.4119 -0.0023 0.1078 -0.0873 0.0920 -0.0257 -0.0280 -0.0089 0.0006 39 FE2 2px 0.7078 -1.7792 -0.4017 -0.8998 0.5339 -0.2073 0.3077 0.1365 0.0927 -0.0127 40 FE2 2px 0.3514 -0.4118 -0.0224 -0.1686 0.4714 0.1855 0.1887 0.0468 -0.0163 -0.0392 41 FE2 2pz 0.0000 -0.0001 0.0023 -0.0016 -0.0043 0.0033 0.0095 0.0309 -0.0299 0.0622 42 FE2 2pz 0.0303 -0.0102 -0.0902 0.0709 0.0426 -0.0125 -0.0733 -0.0993 0.0794 -0.0402 43 FE2 2pz -0.0813 0.0287 0.2497 -0.2042 -0.1059 0.0196 0.1997 0.2315 -0.2313 0.1491 44 FE2 2pz 1.2449 0.1652 -0.7865 0.7188 0.6441 -0.3018 -0.3248 -1.8313 2.6880 -0.8769 45 FE2 2pz -0.3190 -0.0751 -0.2896 0.0752 0.7870 -0.7252 -1.7065 -3.3703 1.2446 1.2091 46 FE2 3d0 -0.0204 -0.0103 -0.0142 0.0106 -0.0061 0.0219 -0.0185 0.0376 0.0521 -0.0095 47 FE2 3d0 0.1930 0.0797 0.0869 -0.0709 0.0483 -0.1337 0.1153 -0.2513 -0.2386 0.0589 48 FE2 3d0 0.2512 -0.1817 -0.6772 0.6747 0.0129 0.9700 -0.4846 1.9352 4.2717 -0.6225 49 FE2 3d1+ 0.0194 -0.0182 0.0056 0.0006 -0.0129 0.0326 0.0020 -0.0086 0.0042 0.0034 50 FE2 3d1+ -0.1084 0.0693 -0.0506 -0.0307 0.0947 -0.1406 0.0055 0.0401 -0.0198 -0.0226 51 FE2 3d1+ 0.7893 -1.8508 -0.1205 -0.5284 -0.8219 1.1788 0.1852 -0.4549 0.0471 0.1093 52 FE2 3d2+ -0.0061 0.0236 -0.0153 -0.0106 0.0166 -0.0741 -0.0072 0.0259 0.0053 -0.0041 53 FE2 3d2+ 0.0291 -0.1230 0.0663 0.0421 -0.0893 0.4236 0.0475 -0.1464 -0.0312 0.0201 54 FE2 3d2+ -0.2179 -0.0002 -0.2662 -0.3262 1.0420 -2.5356 -0.2133 0.8658 0.1450 -0.1541 55 FE2 4f0 0.0154 0.0101 0.0359 -0.0336 0.0002 -0.0001 0.0009 0.0021 0.0285 0.0103 56 FE2 4f1+ 0.0067 -0.0324 0.0004 -0.0080 -0.0032 -0.0041 0.0002 -0.0005 0.0021 0.0019 57 FE2 4f2+ 0.0108 -0.0533 0.0101 -0.0025 0.0102 -0.0026 0.0008 0.0026 -0.0007 -0.0020 58 FE2 4f3+ 0.0098 -0.0084 -0.0506 0.0445 0.0127 0.0054 -0.0305 -0.0029 0.0151 -0.0043 59 H1 1s 0.1140 -0.0017 0.1524 -0.0500 -0.1539 -0.3950 0.1518 -0.0425 -0.0248 0.0464 60 H1 1s 0.3563 -0.2433 0.1810 0.1050 0.3120 0.2624 0.0696 0.0043 -0.0524 0.2908 61 H23 1s 0.3204 0.1903 0.2233 -0.2238 0.1118 0.1284 0.6137 -0.2522 -0.1514 -0.0819 62 H23 1s 0.0492 0.1270 -0.3342 -0.1678 -0.0613 -0.2470 -0.1667 0.1567 0.1126 1.2136 63 O1 1s -0.1065 0.7485 0.0152 -1.0094 -0.0671 0.4163 0.1099 -0.0475 0.0367 -0.1210 64 O1 1s -0.1972 1.7803 -0.0645 -2.3682 -0.1950 0.8477 0.4864 -0.2124 0.0610 -0.2399 65 O1 2px 0.0891 0.0158 0.1333 -0.1045 -0.0336 -0.0953 0.0835 -0.0186 0.0008 0.0400 66 O1 2px -0.4915 -0.2304 -0.6335 0.7228 0.1769 0.4786 -0.5235 0.1189 0.0140 -0.2602 67 O1 2px -0.6041 0.3561 -0.1989 -0.3621 -0.2318 0.2541 -0.0706 -0.0534 0.1430 -0.6600 68 O1 2pz -0.1010 0.0855 0.1041 0.0662 -0.0252 -0.0454 -0.0099 -0.0308 -0.0586 0.0145 69 O1 2pz 0.5317 -0.4016 -0.4790 -0.4269 0.1592 0.1400 0.0745 0.1509 0.2732 -0.0664 70 O1 2pz -1.2588 -0.1237 0.1301 -0.6131 2.1859 -1.8651 -1.4223 -2.3765 -2.7676 0.0028 71 O1 3d0 -0.0082 -0.0148 -0.0724 0.0648 0.0437 0.0549 -0.0100 0.0151 -0.0029 0.0038 72 O1 3d1+ -0.1126 0.0431 0.0564 0.0844 -0.0384 0.0392 -0.0191 0.0342 -0.0448 -0.0004 73 O1 3d2+ 0.0093 -0.0118 0.0188 0.0059 0.0603 0.0974 -0.0124 0.0176 0.0015 0.0272 74 O23 1s 0.3847 -0.2541 1.8225 -0.7051 -0.1536 -0.3473 -0.3133 0.1799 0.0647 -0.2638 75 O23 1s 1.0779 -0.5960 4.2524 -1.5008 -0.2953 -0.9249 -0.3111 0.2252 0.0391 -0.6221 76 O23 2px -0.1183 -0.0987 -0.0564 0.1564 0.0068 -0.0794 -0.1343 0.0665 0.0113 -0.0553 77 O23 2px 0.5712 0.4998 0.4403 -0.8440 -0.1412 0.0276 0.6772 -0.2832 -0.0562 0.3420 78 O23 2px -0.3855 0.8751 -1.2636 -0.6527 -1.3214 -2.9279 -0.5053 0.5463 0.2835 0.8969 79 O23 2py -0.0813 -0.0502 -0.2314 0.1886 -0.0113 0.0446 -0.1708 0.0352 0.0212 -0.0299 80 O23 2py 0.7130 0.2329 1.4908 -0.9919 0.1445 -0.1268 1.0382 -0.2728 -0.1441 0.3167 81 O23 2py 0.7559 -0.1700 -0.0673 0.3721 0.9873 1.7162 0.7470 -0.3716 -0.2968 1.7665 82 O23 2pz -0.3862 -0.1970 -0.0265 -0.1420 -0.0237 0.0140 0.0359 -0.1047 -0.1087 0.0325 83 O23 2pz 1.4755 0.8807 0.2456 0.6059 0.0654 -0.0512 -0.1811 0.4196 0.4880 -0.1385 84 O23 2pz -3.9176 -0.8897 0.2888 -0.4880 -1.2150 -0.2463 -3.5192 -6.9787 -5.6052 0.7144 85 O23 3d2- -0.0357 0.1141 -0.1316 -0.1027 -0.0873 -0.1173 -0.0611 0.0486 0.0369 0.0613 86 O23 3d1- 0.0589 0.1289 0.0717 0.0774 0.0978 -0.0628 0.0077 -0.0582 0.0681 -0.0109 87 O23 3d0 0.0297 -0.0465 -0.1561 0.1283 -0.0118 -0.0360 -0.0391 0.0346 0.0043 0.0200 88 O23 3d1+ 0.1015 -0.0531 -0.0200 -0.0371 -0.1606 0.0881 -0.0111 -0.1110 0.0479 0.0168 89 O23 3d2+ -0.0773 0.1901 -0.1912 -0.1408 -0.0632 -0.0744 0.0310 -0.0121 0.0108 -0.0288 90 N12 1s 0.0233 -0.0217 -0.0639 -0.0050 -0.0186 0.0502 0.0589 0.1651 -0.1084 -0.6495 91 N12 2px 0.0126 0.0003 -0.3320 -0.5269 0.4447 0.2437 0.0059 0.0473 -0.0338 0.0046 92 N12 2px -0.4196 0.0358 0.0200 -0.0419 1.1840 0.3847 -0.4282 -0.1575 -0.3449 -0.1013 93 N12 2py 0.4055 0.0645 0.1499 -0.0717 -0.3021 0.0151 -0.2872 0.0346 -0.0353 -0.1029 94 N12 2py 0.0679 -0.0435 -0.0086 0.0514 -0.8752 -0.2851 -1.2411 -0.5842 -0.3307 0.2248 95 N12 2pz -0.3431 -0.0511 -0.0033 0.3261 0.0311 -0.0980 0.5221 0.0447 0.1790 -0.1890 96 N12 2pz -0.4694 0.0314 0.4519 0.4587 0.4306 -0.4193 0.8266 -0.5045 0.3993 0.7578 97 N3 1s 0.0054 0.0127 0.0260 0.0480 0.0068 -0.0133 0.0009 0.0758 -0.0517 -0.2819 98 N3 2px -0.0535 -0.0916 -0.1555 0.1146 -0.2786 0.0741 0.2172 0.0354 -0.0357 -0.1854 99 N3 2px 0.1252 -0.0371 0.0266 0.1363 -0.5026 -0.0191 0.4256 0.1836 0.2089 0.3097 100 N3 2pz 0.0078 -0.0190 0.0049 0.1006 -0.1041 -0.0252 0.0695 0.1029 -0.0028 -0.2025 101 N3 2pz -0.0277 -0.1591 -0.3012 -0.3050 -0.4319 0.1007 0.5009 -0.5478 0.2962 0.6037 102 N45 1s -0.0380 0.0220 -0.0231 0.0411 0.0416 0.0047 -0.0823 -0.2146 0.0829 -0.4503 103 N45 2px -0.1322 0.5651 0.1251 0.0472 -0.2018 0.3948 -0.0066 -0.0905 0.0740 0.0121 104 N45 2px 0.1708 -0.0043 0.0744 0.0729 -0.4777 1.0896 0.1240 0.3003 0.3956 0.0125 105 N45 2py -0.3398 -0.0915 0.1952 -0.1603 0.1407 -0.1467 -0.0357 0.1619 0.0554 -0.0887 106 N45 2py -0.3341 -0.0634 -0.0666 -0.0357 0.3254 -0.5979 -0.0195 1.2044 0.8295 0.0414 107 N45 2pz -0.3530 0.1984 0.2765 -0.1308 0.0059 0.0484 -0.0021 0.3609 0.2805 0.0845 108 N45 2pz -0.8480 0.3242 0.0968 0.0474 0.3100 0.0340 -0.5086 -0.1145 0.6588 -0.5985 109 N6 1s 0.0109 -0.0415 -0.0222 -0.0049 0.0158 -0.0376 -0.0354 -0.1111 0.0339 -0.2568 110 N6 2px 0.1144 0.2894 -0.0890 0.1605 0.1128 -0.0207 0.0365 -0.0100 -0.0703 0.0108 111 N6 2px 0.0919 0.0456 -0.0037 -0.0596 0.2740 -0.5202 -0.0483 -0.4067 -0.3899 -0.0115 112 N6 2pz -0.1413 -0.2844 0.0884 -0.1728 -0.1476 0.1212 -0.0087 0.0872 0.1594 0.0876 113 N6 2pz -0.2064 -0.6328 0.0138 -0.1613 -0.2898 0.3152 -0.2594 -0.1601 0.3502 -0.3151 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0002 0.0004 0.0000 0.0070 0.0108 -0.0033 -0.0054 0.0014 0.0040 0.0137 2 FE1 1s -0.0362 -0.0225 0.0361 -0.1399 -0.0144 -0.0033 0.0314 -0.0170 -0.0359 -0.0510 3 FE1 1s 0.0676 0.0425 -0.0700 0.2652 0.0204 0.0172 -0.0799 0.0423 0.0817 0.1272 4 FE1 1s -0.1877 -0.0644 0.1659 -0.4463 0.5979 -0.3363 0.6344 -0.2214 -0.8346 -0.5443 5 FE1 1s 1.1758 0.2379 -1.2650 5.8624 -0.6936 -1.3974 0.7923 -0.9067 4.4994 1.4556 6 FE1 1s -0.0168 -0.0992 0.0368 0.0044 -0.4851 0.0034 0.0447 -0.1409 0.2323 -0.0822 7 FE1 2px 0.0232 0.0142 0.0219 -0.0044 -0.0088 -0.0482 -0.0165 -0.0340 -0.0009 0.0921 8 FE1 2px 0.0004 -0.0045 -0.0127 0.0000 0.0018 -0.0011 -0.0017 -0.0034 0.0009 0.0226 9 FE1 2px 0.0183 0.0210 0.0619 -0.0049 -0.0167 -0.0562 -0.0243 -0.0368 -0.0083 0.0609 10 FE1 2px 0.2068 -0.1797 -0.6589 0.0010 0.1221 -0.0033 0.1425 0.2276 0.0892 -0.3035 11 FE1 2px -0.5337 -0.1032 0.2524 0.0811 -0.0263 0.2488 0.0010 0.0494 -0.1423 -0.0838 12 FE1 2pz 0.0075 0.0002 -0.0013 0.0306 0.0559 -0.0236 0.0028 -0.0110 0.0454 0.0001 13 FE1 2pz -0.0037 0.0065 -0.0004 0.0053 0.0011 0.0074 -0.0130 0.0008 0.0108 0.0031 14 FE1 2pz 0.0182 -0.0187 -0.0023 0.0158 0.0601 -0.0528 0.0494 -0.0175 0.0268 -0.0093 15 FE1 2pz -0.2163 0.2634 0.1166 -0.1872 -0.6081 0.4621 -0.5451 0.0763 0.2153 -0.1032 16 FE1 2pz 0.0166 0.2438 0.0614 -0.4934 1.1038 0.2854 -0.6357 0.5323 -0.6053 0.2107 17 FE1 3d0 0.0002 0.0012 -0.0041 0.0093 0.0047 0.0025 0.0017 0.0022 -0.0060 0.0009 18 FE1 3d0 0.0027 -0.0008 0.0190 -0.0362 -0.0260 -0.0395 0.0218 -0.0260 0.0573 -0.0201 19 FE1 3d0 -0.1766 -0.4345 0.0311 -0.5330 0.3698 1.0581 -0.9991 0.5850 -1.7101 0.4556 20 FE1 3d1+ -0.0213 -0.0052 0.0087 0.0011 -0.0020 -0.0017 -0.0045 0.0031 -0.0015 -0.0059 21 FE1 3d1+ 0.1493 0.0289 -0.0466 -0.0046 0.0153 0.0000 0.0540 -0.0531 0.0212 0.0692 22 FE1 3d1+ -0.2799 -0.3470 0.4120 0.0334 -0.1931 -0.4119 0.0302 0.9761 -0.0033 0.5367 23 FE1 3d2+ 0.0154 0.0106 0.0005 -0.0063 -0.0034 -0.0072 0.0009 -0.0012 0.0009 0.0079 24 FE1 3d2+ -0.1098 -0.0455 0.0078 0.0318 0.0162 0.0425 -0.0440 -0.0216 -0.0189 -0.0803 25 FE1 3d2+ 0.3376 -0.0642 -0.2805 -0.0829 -0.0749 0.1965 0.6418 1.3191 0.1647 0.2723 26 FE1 4f0 0.0023 0.0015 -0.0003 0.0042 0.0077 -0.0083 0.0056 -0.0017 0.0052 0.0011 27 FE1 4f1+ 0.0149 -0.0115 -0.0175 0.0027 0.0027 0.0020 0.0060 0.0098 0.0016 0.0077 28 FE1 4f2+ -0.0014 -0.0084 0.0066 0.0023 -0.0013 -0.0036 -0.0080 0.0046 -0.0027 -0.0023 29 FE1 4f3+ 0.0007 -0.0034 -0.0011 0.0007 -0.0010 0.0020 -0.0027 0.0030 -0.0041 0.0039 30 FE2 1s 0.0016 0.0017 0.0000 0.0011 0.0188 -0.0026 -0.0052 0.0052 0.0010 0.0015 31 FE2 1s -0.0003 0.0048 -0.0241 0.0889 -0.0449 -0.0189 0.0460 -0.0203 0.0068 -0.0009 32 FE2 1s -0.0010 -0.0115 0.0476 -0.1757 0.0818 0.0470 -0.1079 0.0459 -0.0039 0.0073 33 FE2 1s 0.1266 0.1661 -0.1439 0.7941 0.2336 -0.8468 1.0226 -0.4474 0.7335 -0.2121 34 FE2 1s -0.8490 -0.0662 1.0567 -5.0179 2.5101 1.1493 -1.0831 1.2103 -3.9741 -0.7600 35 FE2 1s -0.1051 0.0634 0.0251 -0.3155 -0.0858 0.1571 -0.0465 0.0980 -0.4094 -0.0842 36 FE2 2px 0.0200 0.0239 0.0048 -0.0105 -0.0085 -0.0295 -0.0205 0.0111 0.0023 -0.0458 37 FE2 2px -0.0006 -0.0099 0.0080 0.0035 -0.0001 -0.0033 -0.0053 0.0010 0.0013 -0.0138 38 FE2 2px 0.0235 0.0456 -0.0238 -0.0210 -0.0096 -0.0298 -0.0138 0.0129 -0.0021 -0.0251 39 FE2 2px -0.0234 -0.3238 0.3161 0.1589 0.0308 -0.0542 -0.1874 -0.0819 -0.0427 0.1061 40 FE2 2px -0.1149 0.1708 -0.2983 -0.0829 -0.0444 -0.1261 -0.0168 -0.1914 0.1197 0.0005 41 FE2 2pz -0.0052 -0.0054 0.0041 -0.0189 -0.0690 0.0137 -0.0019 -0.0171 0.0398 -0.0185 42 FE2 2pz 0.0008 0.0027 -0.0022 0.0069 -0.0085 -0.0042 0.0091 -0.0045 0.0013 -0.0083 43 FE2 2pz -0.0060 -0.0130 0.0112 -0.0390 -0.0580 0.0292 -0.0329 -0.0084 0.0552 0.0003 44 FE2 2pz 0.0518 0.2461 -0.0406 0.2999 0.5359 -0.4372 0.3838 -0.0287 0.1388 -0.0696 45 FE2 2pz -0.4097 0.0315 0.2324 -1.3793 -0.2831 0.2294 0.3090 0.0770 -1.4630 -0.6064 46 FE2 3d0 -0.0011 -0.0001 0.0015 -0.0052 0.0098 -0.0032 0.0008 -0.0006 0.0068 -0.0006 47 FE2 3d0 0.0009 0.0035 -0.0057 0.0175 -0.0423 0.0174 0.0002 0.0038 -0.0830 -0.0067 48 FE2 3d0 0.1584 0.2661 -0.0905 0.6950 -0.0916 -0.1973 -0.2134 -0.1268 2.5797 0.3163 49 FE2 3d1+ 0.0156 -0.0027 0.0153 0.0021 -0.0007 0.0005 0.0014 0.0047 0.0018 -0.0004 50 FE2 3d1+ -0.1002 -0.0018 -0.0855 -0.0062 0.0099 0.0041 -0.0190 -0.0595 -0.0128 -0.0079 51 FE2 3d1+ 0.0329 0.2246 0.6994 -0.0758 -0.2512 -0.4530 0.0127 0.8537 -0.0564 0.5297 52 FE2 3d2+ 0.0123 0.0075 0.0113 0.0026 0.0010 0.0011 -0.0017 -0.0004 0.0021 -0.0053 53 FE2 3d2+ -0.0780 -0.0312 -0.0602 -0.0199 -0.0118 -0.0293 -0.0060 0.0161 -0.0160 0.0383 54 FE2 3d2+ 0.2439 -0.2931 0.1206 0.2970 0.3123 0.8584 0.2856 -0.9688 0.1636 -0.3552 55 FE2 4f0 -0.0011 0.0015 -0.0011 0.0005 -0.0044 0.0015 -0.0004 -0.0002 0.0021 0.0000 56 FE2 4f1+ 0.0060 -0.0143 0.0036 0.0056 0.0024 0.0060 -0.0020 -0.0056 0.0000 -0.0045 57 FE2 4f2+ -0.0058 0.0087 0.0104 -0.0005 -0.0022 -0.0006 0.0032 0.0066 0.0000 0.0011 58 FE2 4f3+ -0.0002 -0.0003 0.0005 -0.0021 -0.0012 0.0030 -0.0047 0.0006 0.0080 0.0014 59 H1 1s 0.4282 -0.0544 -0.0325 0.0690 0.1195 -0.3080 -0.1104 -0.0691 -0.0412 -0.0741 60 H1 1s -1.7715 0.2928 0.1948 -0.3555 -0.6614 1.6283 0.7127 0.3271 0.1888 0.4534 61 H23 1s -0.3829 0.0914 -0.0067 0.1060 0.2518 0.0130 0.4612 -0.0213 0.0763 0.0543 62 H23 1s 1.5471 -0.3540 0.0339 -0.6114 -1.3981 -0.2026 -2.4249 0.0788 -0.5997 -0.4238 63 O1 1s -0.0033 -0.0074 0.0074 0.0008 -0.0082 -0.1061 -0.2815 -0.0044 0.0500 0.0845 64 O1 1s 0.2167 -0.0775 -0.0041 0.0412 0.0425 -0.5716 -0.8655 -0.0966 0.0516 0.1661 65 O1 2px 0.0354 -0.0038 0.0054 -0.0015 -0.0076 0.0176 -0.0061 0.0052 0.0077 0.0123 66 O1 2px -0.0525 -0.0300 -0.0512 0.0417 0.1196 -0.2024 -0.0092 -0.0469 -0.0551 -0.1171 67 O1 2px 1.9395 -0.3568 -0.1839 0.4029 0.7562 -1.7780 -1.1144 -0.2612 -0.0871 -0.2994 68 O1 2pz 0.0135 0.0023 -0.0151 -0.0209 0.0003 -0.0064 0.0022 0.0254 0.0112 -0.0303 69 O1 2pz -0.0587 -0.0157 0.0997 0.1487 -0.0117 0.0407 -0.0328 -0.1591 -0.1329 0.2490 70 O1 2pz -0.0608 -0.2505 0.2899 -1.2316 0.4843 0.5971 -0.5271 -0.2007 -1.3126 -1.1308 71 O1 3d0 0.0178 0.0324 0.0174 -0.0130 -0.0124 -0.0323 -0.0196 -0.0121 -0.0057 0.0016 72 O1 3d1+ -0.0116 -0.0058 0.0018 0.0003 -0.0004 0.0106 0.0035 -0.0073 0.0032 -0.0051 73 O1 3d2+ 0.0024 0.0195 0.0087 -0.0122 -0.0234 0.0068 -0.0047 -0.0006 -0.0003 0.0032 74 O23 1s 0.0171 0.0105 -0.0160 0.0768 0.0905 0.3530 -0.0997 0.1264 0.2356 0.1016 75 O23 1s -0.1509 0.1042 -0.0435 0.2704 0.4128 0.9523 0.1999 0.3270 0.6537 0.2943 76 O23 2px -0.0213 0.0297 0.0130 0.0022 0.0111 0.0062 0.0234 -0.0033 0.0008 -0.0064 77 O23 2px 0.1238 -0.1966 -0.0845 -0.0116 -0.1217 0.0246 -0.2123 0.0395 -0.0221 0.0038 78 O23 2px 1.3002 -0.0950 0.1067 -0.3388 -0.6608 0.0497 -0.7543 0.1657 -0.3073 -0.4359 79 O23 2py 0.0560 -0.0372 -0.0087 0.0080 0.0129 -0.0191 0.0356 -0.0031 -0.0078 0.0029 80 O23 2py -0.1628 0.1627 0.0465 -0.0902 -0.2035 0.0944 -0.3658 0.0188 -0.0120 -0.0616 81 O23 2py 1.1280 -0.4024 0.0173 -0.6938 -1.4724 -0.7643 -2.1232 -0.1863 -0.9717 -0.5158 82 O23 2pz -0.0157 -0.0108 0.0308 -0.0405 -0.0031 -0.0098 0.0088 -0.0300 0.0124 0.0184 83 O23 2pz 0.0781 0.0619 -0.2181 0.2730 0.0000 0.0774 -0.0504 0.2281 -0.1687 -0.1216 84 O23 2pz -0.6882 -0.5424 0.6101 -2.9906 0.4978 0.7024 -0.3363 0.9779 -3.0434 0.4686 85 O23 3d2- 0.0041 -0.0379 -0.0088 -0.0086 -0.0371 0.0182 -0.0202 0.0049 -0.0045 -0.0042 86 O23 3d1- -0.0150 0.0001 0.0025 0.0077 0.0134 0.0309 -0.0075 -0.0328 -0.0159 -0.0163 87 O23 3d0 -0.0208 -0.0390 -0.0161 0.0045 -0.0004 0.0299 0.0275 0.0091 0.0051 -0.0022 88 O23 3d1+ -0.0029 0.0091 0.0009 -0.0156 -0.0122 -0.0251 0.0099 0.0588 -0.0028 0.0261 89 O23 3d2+ 0.0290 -0.0205 -0.0043 0.0129 0.0257 -0.0155 0.0027 0.0001 0.0040 0.0064 90 N12 1s 0.5818 0.0314 -0.2094 -0.9532 -0.1918 0.1904 0.4575 -0.1142 -0.0216 -0.0951 91 N12 2px 0.0882 -0.2082 -0.1433 0.0449 0.0543 0.0587 0.1808 0.4685 0.1329 -0.4872 92 N12 2px -0.1822 0.3967 0.2041 -0.2806 -0.0502 0.1210 -0.4928 -1.3429 -0.5134 1.0329 93 N12 2py -0.0486 0.2666 0.1418 -0.1868 -0.0378 -0.1434 0.1219 -0.4534 0.0772 -0.1066 94 N12 2py 0.1867 -0.5307 -0.2867 -0.0611 -0.0054 0.4975 -0.2995 1.4017 -0.5046 0.2941 95 N12 2pz 0.1336 -0.2030 -0.1230 -0.0820 -0.0969 0.2656 -0.2370 0.2539 -0.1991 0.4411 96 N12 2pz -0.1020 0.4318 0.2026 -0.2715 -0.0542 -0.7615 0.9269 -0.9173 0.6909 -1.3872 97 N3 1s -0.4223 -0.6608 0.3456 -0.1904 -0.0840 -0.4225 -0.0280 0.0584 0.0108 -0.0167 98 N3 2px -0.1563 0.1722 0.0904 0.0293 0.0208 0.2397 -0.2494 -0.0259 -0.1211 -0.2911 99 N3 2px 0.4279 -0.2163 -0.2978 0.1002 -0.0151 -0.6370 0.7229 0.1442 0.5112 0.6500 100 N3 2pz -0.1200 -0.0366 0.0992 -0.0041 0.0022 0.0552 -0.1645 -0.0093 -0.0461 -0.1220 101 N3 2pz -0.0344 -0.0809 0.0500 -0.1984 -0.1989 -0.3801 0.5466 0.0796 0.1834 0.1655 102 N45 1s 0.4224 0.0406 0.5582 0.7339 -0.7606 0.0584 0.4070 0.0234 -0.1157 0.0084 103 N45 2px 0.0546 -0.3249 -0.1181 0.1457 0.0856 0.2447 0.1591 -0.3909 -0.1848 0.1317 104 N45 2px -0.0814 0.6239 0.3740 -0.1496 -0.3660 -0.6768 -0.3111 1.1638 0.6512 -0.1384 105 N45 2py -0.0605 0.3464 0.1398 0.0096 -0.1543 -0.2521 0.1303 0.2848 -0.3054 0.0142 106 N45 2py 0.2505 -0.6049 -0.2093 0.3426 0.1833 0.6527 -0.1845 -0.9370 1.1691 -0.0792 107 N45 2pz -0.1547 0.2132 -0.0726 -0.0891 0.1837 -0.2129 0.2182 0.0860 -0.5300 0.0781 108 N45 2pz 0.2278 -0.2868 -0.0219 0.0618 0.0164 0.4711 -0.7119 -0.2625 1.8927 -0.0992 109 N6 1s -0.3163 -0.0242 -0.7785 0.1835 -0.3758 -0.2156 -0.0492 -0.1539 -0.0449 -0.0623 110 N6 2px -0.0157 0.1340 0.1193 -0.0820 0.0110 0.0047 -0.0320 0.0673 0.1405 0.1537 111 N6 2px 0.0906 -0.2728 -0.0023 0.0570 0.1240 0.1221 0.0955 -0.1428 -0.5784 -0.3825 112 N6 2pz 0.1046 -0.1979 0.0405 0.0743 0.1515 0.0494 0.1010 -0.0926 -0.2314 -0.1934 113 N6 2pz -0.0851 0.3378 0.1585 -0.1642 -0.1559 -0.1284 -0.3340 0.3869 0.8513 0.5831 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0027 -0.0479 -0.0074 0.0031 -0.0062 -0.0138 0.0015 0.0230 -0.1492 0.9391 2 FE1 1s -0.0021 0.0541 -0.0067 -0.0067 -0.0395 -0.0069 0.0143 0.0177 -0.1405 0.9600 3 FE1 1s 0.0023 -0.1728 0.0032 0.0182 0.0732 -0.0039 -0.0190 -0.0045 0.0795 -0.5985 4 FE1 1s 0.2206 1.5386 -0.0068 -0.1058 -0.2634 0.0532 -0.0119 -0.1425 0.3297 0.5334 5 FE1 1s 0.2625 -0.2095 1.0578 0.2606 -1.0993 -0.2013 -0.5687 1.3437 -8.3395 0.2310 6 FE1 1s -0.0534 -0.0186 0.1647 0.0428 -0.0631 0.0128 -0.1510 0.0989 -0.7779 0.0896 7 FE1 2px 0.0067 -0.0187 -0.2875 0.1522 -0.1424 1.1520 -0.2371 0.1905 0.0278 0.0019 8 FE1 2px -0.0034 -0.0083 -0.1919 0.1032 -0.0972 0.7934 -0.1640 0.1443 0.0220 0.0015 9 FE1 2px 0.0211 -0.0008 0.1085 -0.0579 0.0562 -0.4735 0.0990 -0.1152 -0.0176 -0.0009 10 FE1 2px -0.1853 -0.1204 0.6395 -0.0431 -0.0374 0.5169 -0.1646 0.3136 0.1092 -0.0033 11 FE1 2px 0.1071 0.4436 -1.1948 0.7267 0.0783 -0.7377 0.2018 3.2025 0.2442 -0.0477 12 FE1 2pz 0.0008 0.0219 -0.0307 0.2357 1.1335 0.0188 -0.4434 -0.0671 0.0731 -0.0079 13 FE1 2pz -0.0004 0.0042 -0.0212 0.1621 0.7840 0.0128 -0.3109 -0.0496 0.0578 -0.0132 14 FE1 2pz 0.0027 0.0199 0.0133 -0.0979 -0.4810 -0.0089 0.1918 0.0366 -0.0511 0.0267 15 FE1 2pz -0.1538 -0.3356 0.0135 0.1537 0.7482 0.0961 0.0115 -0.0705 0.1919 -0.0766 16 FE1 2pz -0.0567 -0.9619 -0.5394 -0.1557 0.1400 -0.0609 0.3967 -0.4226 3.8323 -0.2386 17 FE1 3d0 0.0018 0.0034 0.0012 0.0007 0.0041 0.0011 0.0001 -0.0009 0.0004 0.0010 18 FE1 3d0 -0.0207 -0.0551 -0.0100 -0.0056 -0.0313 -0.0159 -0.0314 0.0116 -0.0097 -0.0220 19 FE1 3d0 0.4276 1.1813 0.0159 -0.1003 -0.2093 0.0878 0.1086 -0.2554 0.2448 0.0696 20 FE1 3d1+ -0.0025 0.0036 -0.0039 -0.0025 0.0010 -0.0018 0.0007 0.0041 0.0003 0.0001 21 FE1 3d1+ 0.0376 -0.0406 0.0079 0.0199 -0.0074 0.0105 -0.0034 -0.0294 -0.0054 -0.0013 22 FE1 3d1+ -0.3164 0.0750 0.0628 -0.0392 0.0041 -0.0553 0.0166 -0.6001 -0.0552 0.0078 23 FE1 3d2+ -0.0030 -0.0018 -0.0005 -0.0009 0.0002 0.0009 -0.0002 -0.0037 -0.0012 0.0000 24 FE1 3d2+ 0.0207 0.0206 0.0108 -0.0044 -0.0003 -0.0039 0.0005 0.0134 0.0091 0.0006 25 FE1 3d2+ -0.4584 0.1398 -0.4519 0.2034 0.0389 -0.1010 0.0386 0.8119 -0.0118 -0.0120 26 FE1 4f0 0.0004 0.0012 -0.0001 0.0013 0.0050 0.0005 0.0039 0.0005 0.0018 0.0051 27 FE1 4f1+ 0.0012 -0.0017 0.0038 -0.0025 0.0003 0.0003 -0.0001 0.0002 -0.0003 -0.0001 28 FE1 4f2+ -0.0008 0.0032 -0.0003 0.0025 -0.0001 -0.0022 0.0005 0.0029 0.0005 0.0000 29 FE1 4f3+ 0.0009 -0.0018 -0.0010 -0.0006 -0.0030 -0.0005 0.0015 0.0002 0.0019 0.0028 30 FE2 1s -0.0058 -0.0425 -0.0109 0.0024 0.0080 -0.0042 0.0097 0.0164 0.1316 1.4383 31 FE2 1s 0.0158 0.0376 0.0028 0.0064 0.0203 0.0088 0.0439 0.0121 0.1223 1.4828 32 FE2 1s -0.0391 -0.1251 -0.0191 -0.0109 -0.0382 -0.0235 -0.0728 -0.0015 -0.0680 -0.9352 33 FE2 1s 0.1633 1.1079 0.1527 0.0685 0.1661 0.0815 0.1205 0.0509 -0.3703 0.8326 34 FE2 1s -0.0035 0.4611 -1.0806 -0.2778 0.9399 0.2033 0.9705 -1.2653 8.6833 -0.7023 35 FE2 1s -0.0408 -0.1456 -0.1050 -0.0426 0.1008 0.0077 0.0360 -0.1751 0.4823 -0.0326 36 FE2 2px 0.0823 -0.0135 -0.0700 1.1585 -0.2555 -0.1441 0.0120 -0.3392 0.0021 0.0014 37 FE2 2px 0.0226 -0.0034 -0.0527 0.7911 -0.1755 -0.1022 0.0093 -0.2529 0.0012 0.0012 38 FE2 2px 0.0554 -0.0106 0.0457 -0.4601 0.1040 0.0694 -0.0087 0.1884 0.0006 -0.0012 39 FE2 2px -0.5108 0.0700 0.5190 0.2776 -0.1007 -0.0514 -0.0285 -0.6305 0.0401 0.0104 40 FE2 2px 0.1650 -0.0209 -2.4656 -0.7565 0.0729 -0.1288 0.2378 -2.4014 -0.5211 0.0261 41 FE2 2pz -0.0173 -0.0146 0.0742 0.1152 0.4124 0.2881 1.1277 -0.0154 0.0676 0.0062 42 FE2 2pz -0.0058 0.0003 0.0500 0.0789 0.2835 0.2004 0.7871 -0.0117 0.0557 0.0165 43 FE2 2pz -0.0075 -0.0234 -0.0288 -0.0477 -0.1755 -0.1251 -0.4916 0.0105 -0.0538 -0.0412 44 FE2 2pz 0.0136 0.2415 0.0480 0.1214 0.5104 0.1782 0.5782 -0.0234 0.1951 0.2171 45 FE2 2pz 0.0772 0.7207 -0.3996 -0.1747 0.2750 0.0303 0.0576 -0.6286 3.9726 -0.0636 46 FE2 3d0 0.0001 0.0025 -0.0008 -0.0006 -0.0025 -0.0013 -0.0032 0.0006 -0.0014 -0.0029 47 FE2 3d0 -0.0037 -0.0396 -0.0022 0.0089 0.0429 0.0065 0.0048 -0.0041 0.0048 0.0010 48 FE2 3d0 0.0255 0.5350 0.1631 0.0457 0.0540 0.0290 0.1747 0.0702 -0.0275 0.1973 49 FE2 3d1+ 0.0042 -0.0004 0.0016 0.0011 -0.0004 0.0033 -0.0008 0.0013 0.0001 0.0001 50 FE2 3d1+ -0.0308 0.0019 0.0003 -0.0166 0.0033 -0.0200 0.0048 -0.0205 0.0000 0.0000 51 FE2 3d1+ -0.3166 0.1918 -0.5190 -0.0255 0.0143 -0.1694 0.0795 -0.5416 -0.0883 0.0065 52 FE2 3d2+ 0.0014 -0.0004 0.0029 0.0014 -0.0003 -0.0002 -0.0001 0.0028 -0.0003 0.0000 53 FE2 3d2+ -0.0095 0.0079 -0.0107 -0.0119 0.0037 -0.0044 0.0017 -0.0118 0.0030 0.0002 54 FE2 3d2+ -0.1437 -0.1245 -0.5906 -0.0832 -0.0313 -0.0212 0.0500 -0.6515 -0.1403 0.0066 55 FE2 4f0 -0.0011 -0.0023 0.0002 0.0010 0.0044 0.0003 -0.0009 -0.0005 0.0021 -0.0033 56 FE2 4f1+ 0.0022 -0.0003 0.0027 0.0006 -0.0001 -0.0017 0.0002 -0.0016 0.0004 0.0000 57 FE2 4f2+ -0.0015 0.0012 0.0014 0.0023 -0.0003 -0.0021 0.0002 0.0020 0.0009 0.0000 58 FE2 4f3+ -0.0009 -0.0014 0.0002 0.0004 0.0009 0.0007 0.0031 0.0003 -0.0020 0.0032 59 H1 1s -0.1079 0.2567 0.0707 0.0176 -0.0206 0.0286 0.0069 -0.0078 0.0127 0.0032 60 H1 1s 0.6380 -1.6018 -1.1405 0.0636 0.1151 -0.2237 -0.0186 0.2069 -0.1566 -0.1543 61 H23 1s 0.2439 0.3843 -0.0234 -0.0293 -0.0169 -0.0007 0.0393 -0.0245 0.0096 0.0057 62 H23 1s -1.5058 -2.5818 0.8260 0.0150 0.1330 0.0164 -0.3482 0.0129 0.0072 -0.2889 63 O1 1s 0.1333 0.0619 0.2132 -0.0285 -0.0038 0.0255 -0.0232 -0.0374 0.0184 -0.0490 64 O1 1s 0.3155 0.3573 0.7704 -0.1219 0.0135 0.0557 -0.0999 -0.1363 0.0786 -0.1341 65 O1 2px 0.0090 -0.0254 -0.0111 0.0221 -0.0087 0.0159 -0.0004 0.0027 -0.0016 -0.0149 66 O1 2px -0.1047 0.3190 0.1370 -0.0724 -0.0116 -0.0101 0.0582 -0.0285 0.0258 0.1497 67 O1 2px -0.6234 1.4935 3.0224 -0.0720 -0.2164 0.6605 -0.1476 -0.6258 0.3553 0.2153 68 O1 2pz 0.0102 -0.0014 0.0083 0.0016 0.0051 0.0023 0.0002 0.0074 -0.0010 -0.0028 69 O1 2pz -0.0699 0.0154 -0.0270 0.0432 0.0110 -0.0576 0.0327 -0.0726 0.0370 0.0221 70 O1 2pz 0.4063 0.1020 -0.3621 -0.3638 0.0545 0.1770 0.0819 -1.6976 0.2871 -0.0599 71 O1 3d0 0.0095 0.0092 -0.0011 -0.0009 -0.0049 0.0009 0.0090 0.0034 -0.0002 0.0019 72 O1 3d1+ 0.0001 0.0025 0.0064 0.0042 -0.0030 -0.0062 -0.0043 0.0276 0.0006 -0.0056 73 O1 3d2+ -0.0039 -0.0244 0.0018 0.0033 -0.0015 0.0042 -0.0040 -0.0005 -0.0013 -0.0094 74 O23 1s -0.0630 0.1952 -0.1829 0.0206 -0.0125 -0.0189 0.0037 -0.0002 -0.0177 -0.0996 75 O23 1s -0.0226 0.8229 -0.6666 0.1042 -0.0115 -0.0369 -0.0401 0.0040 -0.0331 -0.2759 76 O23 2px -0.0058 0.0200 0.0149 0.0117 -0.0021 0.0149 -0.0069 -0.0089 0.0001 0.0150 77 O23 2px -0.0315 -0.2464 -0.1423 -0.0369 0.0459 -0.0958 -0.0344 0.0679 -0.0083 -0.1497 78 O23 2px -1.5906 -1.6347 2.7596 0.0260 -0.0057 0.5641 -0.5106 -0.5462 0.0827 -0.1790 79 O23 2py 0.0280 0.0297 -0.0185 0.0199 0.0014 0.0118 -0.0072 0.0048 -0.0028 0.0255 80 O23 2py -0.2912 -0.4237 0.1702 -0.0412 0.0404 -0.0294 -0.1136 -0.0319 0.0183 -0.2551 81 O23 2py -0.9245 -2.4443 1.5365 0.0071 0.1334 0.1871 -0.4930 -0.1590 0.0468 -0.3308 82 O23 2pz -0.0222 0.0027 -0.0098 0.0023 0.0095 -0.0010 0.0033 -0.0051 -0.0014 -0.0055 83 O23 2pz 0.1636 -0.0300 0.0317 -0.0381 0.0416 0.0768 0.0196 0.0365 0.0665 0.0442 84 O23 2pz -0.3885 0.8152 0.0534 0.2667 0.2195 0.0187 0.1168 1.1981 1.1681 -0.1850 85 O23 3d2- -0.0085 -0.0435 0.0186 -0.0073 0.0029 -0.0063 -0.0047 0.0005 -0.0039 -0.0161 86 O23 3d1- 0.0047 0.0036 0.0093 -0.0011 0.0068 0.0071 0.0064 0.0169 0.0083 0.0092 87 O23 3d0 -0.0061 0.0134 0.0067 -0.0020 -0.0102 0.0046 0.0162 -0.0048 0.0001 0.0040 88 O23 3d1+ -0.0093 0.0066 0.0010 0.0150 0.0051 -0.0148 0.0075 0.0186 0.0039 0.0051 89 O23 3d2+ 0.0080 0.0137 0.0411 -0.0067 0.0013 0.0040 0.0000 -0.0054 0.0003 0.0094 90 N12 1s 0.0333 0.0574 -0.0519 0.0111 -0.0372 -0.0411 0.0210 0.1432 0.1561 -0.0026 91 N12 2px -0.2795 0.0304 -0.1188 0.0382 -0.0007 0.0024 -0.0016 0.1213 0.0092 0.0004 92 N12 2px 0.7786 -0.0297 0.6241 -0.1735 0.0349 0.1059 -0.0276 -0.6537 -0.0082 0.0355 93 N12 2py 0.0212 -0.0934 0.0237 -0.0048 0.0057 -0.0038 -0.0117 0.0182 0.0176 0.0024 94 N12 2py -0.1214 0.4651 -0.0572 0.0150 0.0728 0.1143 0.0247 -0.1489 -0.0487 0.0513 95 N12 2pz 0.1772 0.0983 -0.0257 0.0089 0.0144 -0.0165 0.0166 0.0061 0.0976 0.0014 96 N12 2pz -0.4916 -0.3917 0.2350 -0.0453 0.0501 0.1621 -0.1455 -0.1458 -0.5514 0.0324 97 N3 1s -0.0482 -0.0235 0.0206 -0.0366 -0.0351 0.0287 0.0029 -0.1548 0.0852 -0.0014 98 N3 2px -0.0727 0.1421 -0.0255 0.0036 -0.0163 0.0280 0.0025 0.0301 0.0082 0.0007 99 N3 2px 0.0641 -0.4950 0.2144 -0.0596 -0.0364 0.0246 -0.0447 -0.2435 -0.0239 -0.0356 100 N3 2pz -0.0504 0.0225 0.0149 -0.0193 -0.0092 0.0213 0.0000 -0.0682 0.0570 0.0004 101 N3 2pz -0.0064 -0.0121 -0.1682 0.1277 0.0786 -0.1584 -0.0042 0.3957 -0.2788 0.0110 102 N45 1s -0.0340 0.0793 -0.0806 -0.0313 0.0278 0.0027 0.0414 -0.1050 -0.1869 0.0140 103 N45 2px -0.4966 0.0385 -0.1511 0.0124 -0.0078 -0.0163 0.0074 -0.1057 -0.0310 0.0030 104 N45 2px 1.0822 0.0040 0.7622 0.0053 -0.0166 0.0565 -0.0936 0.4589 0.1671 0.0455 105 N45 2py 0.0117 -0.0191 0.0141 0.0005 0.0106 -0.0067 -0.0054 0.0052 -0.0345 0.0032 106 N45 2py -0.0671 0.1108 0.0865 0.0601 -0.1142 -0.0006 -0.0683 0.0215 0.1458 0.0845 107 N45 2pz -0.2848 0.0008 0.0074 0.0191 0.0172 -0.0045 0.0168 0.0071 0.0797 -0.0040 108 N45 2pz 0.6485 0.0299 -0.1487 -0.1119 -0.0101 0.0452 0.0728 -0.0831 -0.5095 -0.0228 109 N6 1s 0.0162 0.0326 0.1358 0.0529 0.0029 0.0231 0.0001 0.1212 -0.0615 0.0055 110 N6 2px -0.2304 0.0722 -0.0641 0.0041 -0.0041 -0.0176 0.0122 -0.0453 0.0148 -0.0016 111 N6 2px 0.4495 -0.2337 0.4119 0.0777 0.0277 0.0824 -0.0169 0.2110 -0.0187 -0.0503 112 N6 2pz 0.3077 -0.0962 -0.0344 -0.0213 0.0116 0.0150 0.0100 -0.0298 0.0235 -0.0019 113 N6 2pz -0.7376 0.2721 0.3013 0.1574 -0.0296 -0.0395 0.0133 0.2133 -0.1584 -0.0131 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4356 -0.0270 0.0720 2 FE1 1s -1.5019 -0.0344 0.0929 3 FE1 1s 0.9816 0.0372 -0.0857 4 FE1 1s -1.0540 -0.0735 0.4124 5 FE1 1s 1.9567 -3.8406 -7.1946 6 FE1 1s -0.1277 -0.1509 -5.0798 7 FE1 2px -0.0059 0.0042 0.0034 8 FE1 2px -0.0049 0.0037 0.0028 9 FE1 2px 0.0044 -0.0041 -0.0024 10 FE1 2px -0.0148 0.0064 0.0306 11 FE1 2px -0.0185 0.2114 -0.0176 12 FE1 2pz -0.0052 0.0376 0.0026 13 FE1 2pz 0.0062 0.0312 0.0024 14 FE1 2pz -0.0353 -0.0295 -0.0040 15 FE1 2pz 0.4863 0.0665 0.1229 16 FE1 2pz -0.4461 1.4722 3.9367 17 FE1 3d0 0.0096 -0.0004 -0.0007 18 FE1 3d0 -0.0532 0.0093 0.0002 19 FE1 3d0 -0.3871 -0.1364 0.2456 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0025 -0.0019 0.0009 22 FE1 3d1+ 0.0058 -0.0535 -0.0090 23 FE1 3d2+ 0.0001 -0.0005 -0.0007 24 FE1 3d2+ -0.0014 0.0031 0.0037 25 FE1 3d2+ 0.0000 0.0149 -0.0369 26 FE1 4f0 0.0013 0.0013 -0.0001 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0039 0.0014 0.0007 30 FE2 1s 0.9410 0.0015 -0.0256 31 FE2 1s 0.9922 -0.0022 -0.0383 32 FE2 1s -0.6559 0.0108 0.0414 33 FE2 1s 0.7528 -0.2410 -0.4003 34 FE2 1s -1.8465 1.8396 7.5494 35 FE2 1s 0.1090 2.0765 4.7137 36 FE2 2px 0.0009 -0.0041 0.0033 37 FE2 2px 0.0008 -0.0037 0.0027 38 FE2 2px -0.0008 0.0040 -0.0020 39 FE2 2px -0.0024 -0.0405 0.0158 40 FE2 2px 0.0450 -0.0818 -0.0443 41 FE2 2pz -0.0089 -0.0088 0.0097 42 FE2 2pz -0.0014 -0.0060 0.0093 43 FE2 2pz -0.0177 0.0008 -0.0136 44 FE2 2pz 0.3900 0.1230 0.1292 45 FE2 2pz -0.5322 1.4354 4.0918 46 FE2 3d0 -0.0099 0.0001 0.0019 47 FE2 3d0 0.0630 0.0093 -0.0119 48 FE2 3d0 0.3178 -0.2125 -0.1140 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0000 0.0037 0.0025 51 FE2 3d1+ 0.0053 -0.0366 -0.0084 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0012 0.0033 54 FE2 3d2+ 0.0181 -0.0097 -0.0232 55 FE2 4f0 0.0038 -0.0002 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0017 0.0008 -0.0007 59 H1 1s -0.0014 -0.0099 -0.0011 60 H1 1s 0.0503 0.1498 -0.0423 61 H23 1s -0.0002 -0.0172 -0.0060 62 H23 1s 0.0543 0.2386 0.0011 63 O1 1s 0.0092 0.0235 -0.0015 64 O1 1s 0.0308 0.0415 0.0019 65 O1 2px 0.0033 -0.0045 -0.0012 66 O1 2px -0.0435 0.0079 0.0147 67 O1 2px -0.0767 -0.4334 0.1270 68 O1 2pz -0.0087 -0.0011 0.0024 69 O1 2pz 0.0988 0.0098 -0.0136 70 O1 2pz -0.3664 0.1130 0.5950 71 O1 3d0 -0.0025 0.0011 -0.0004 72 O1 3d1+ -0.0216 -0.0017 -0.0022 73 O1 3d2+ 0.0022 0.0014 -0.0010 74 O23 1s 0.0220 0.0579 -0.0188 75 O23 1s 0.0764 0.1230 -0.0520 76 O23 2px -0.0029 0.0031 -0.0003 77 O23 2px 0.0402 0.0010 -0.0042 78 O23 2px 0.0251 0.2449 -0.0427 79 O23 2py -0.0046 0.0071 0.0003 80 O23 2py 0.0631 -0.0130 -0.0058 81 O23 2py 0.0531 0.5789 -0.0274 82 O23 2pz -0.0171 -0.0021 0.0049 83 O23 2pz 0.1936 0.0202 -0.0296 84 O23 2pz -0.7827 0.4115 1.2076 85 O23 3d2- 0.0042 0.0024 -0.0026 86 O23 3d1- 0.0362 0.0064 0.0044 87 O23 3d0 -0.0048 0.0011 -0.0002 88 O23 3d1+ 0.0207 0.0022 0.0015 89 O23 3d2+ -0.0017 -0.0038 -0.0005 90 N12 1s -0.0383 0.1110 -0.0035 91 N12 2px -0.0055 0.0256 -0.0180 92 N12 2px -0.0447 -0.1497 0.1262 93 N12 2py -0.0049 0.0391 -0.0266 94 N12 2py -0.0913 -0.2326 0.1715 95 N12 2pz -0.0092 0.0450 0.0104 96 N12 2pz 0.0009 -0.2170 -0.1602 97 N3 1s -0.0184 0.0521 0.0082 98 N3 2px -0.0033 -0.0149 0.0107 99 N3 2px 0.0705 0.0900 -0.0888 100 N3 2pz -0.0080 0.0268 0.0076 101 N3 2pz 0.0080 -0.1065 -0.0961 102 N45 1s 0.0375 0.0559 -0.0257 103 N45 2px 0.0028 0.0231 0.0049 104 N45 2px 0.0290 -0.1445 -0.0314 105 N45 2py 0.0022 0.0374 0.0123 106 N45 2py 0.0712 -0.2300 -0.0765 107 N45 2pz -0.0090 -0.0040 0.0178 108 N45 2pz 0.0261 -0.0491 -0.2009 109 N6 1s 0.0162 0.0309 -0.0129 110 N6 2px -0.0016 -0.0245 -0.0078 111 N6 2px -0.0425 0.1436 0.0507 112 N6 2pz -0.0025 0.0021 0.0109 113 N6 2pz 0.0025 -0.0358 -0.1005 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9851 1.9736 1.9707 1.9705 1.9660 1.0228 1 FE1 2py 0.0679 0.0310 -0.0058 0.0811 -0.0001 -0.0079 0.0041 0.0136 -0.0061 0.0003 2 FE1 2py 0.4463 0.2045 -0.0381 0.5395 -0.0008 -0.0543 0.0285 0.0936 -0.0421 0.0026 3 FE1 2py 0.2308 0.1048 -0.0024 0.3067 -0.0038 -0.0206 0.0134 0.0449 -0.0161 -0.0023 4 FE1 2py 0.0279 -0.0137 0.0009 -0.0062 0.0345 0.0073 -0.0161 -0.0551 0.0737 -0.0270 5 FE1 2py 0.1365 0.0901 -0.1051 -0.1845 -0.0543 -0.0082 0.0025 0.0023 -0.0198 0.0200 6 FE1 3d2- 0.0100 0.0080 -0.0235 -0.0181 -0.0015 0.0191 0.0117 0.0475 -0.0237 0.2595 7 FE1 3d2- 0.0193 0.0124 -0.0248 -0.0275 -0.0045 0.0187 0.0067 0.0278 -0.0179 0.0863 8 FE1 3d2- 0.0389 -0.0065 -0.0551 -0.0434 0.0698 -0.0492 0.0035 0.0064 0.0063 0.0048 9 FE1 3d1- 0.0113 0.0148 -0.0323 -0.0263 -0.0024 -0.0318 0.0149 0.0495 -0.0122 -0.5611 10 FE1 3d1- 0.0262 0.0217 -0.0371 -0.0407 -0.0052 -0.0232 0.0081 0.0250 -0.0154 -0.1802 11 FE1 3d1- 0.1174 0.0811 -0.0851 -0.1638 -0.0651 0.0021 0.0111 0.0375 -0.0616 0.0565 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0017 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0005 -0.0003 0.0000 -0.0012 -0.0004 -0.0020 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0016 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 -0.0009 0.0003 15 FE2 2py 0.0227 -0.0833 -0.0353 0.0106 -0.0618 -0.0073 0.0002 0.0007 0.0167 -0.0008 16 FE2 2py 0.1494 -0.5512 -0.2347 0.0708 -0.4159 -0.0505 0.0010 0.0052 0.1166 -0.0056 17 FE2 2py 0.0751 -0.2796 -0.1071 0.0370 -0.2212 -0.0160 0.0016 0.0035 0.0403 0.0046 18 FE2 2py 0.0450 -0.0217 -0.0201 -0.0421 0.0507 0.0348 0.0001 0.0311 -0.1435 0.0258 19 FE2 2py 0.0036 -0.1161 -0.0545 0.0447 0.2458 -0.0328 -0.0082 -0.0259 0.0135 -0.0269 20 FE2 3d2- 0.0013 -0.0111 -0.0180 0.0074 0.0404 0.0382 -0.0051 0.0066 0.0928 -0.1891 21 FE2 3d2- -0.0004 -0.0162 -0.0159 0.0096 0.0453 0.0274 -0.0032 0.0016 0.0578 -0.0522 22 FE2 3d2- 0.0636 0.0015 -0.0641 -0.0695 0.0502 0.0092 -0.0030 0.0123 0.0269 0.0039 23 FE2 3d1- 0.0032 0.0173 0.0348 -0.0079 -0.0634 0.0509 -0.0047 -0.0149 -0.1015 -0.6188 24 FE2 3d1- 0.0011 0.0268 0.0329 -0.0098 -0.0748 0.0341 -0.0009 -0.0035 -0.0592 -0.1375 25 FE2 3d1- 0.0320 0.0957 0.0138 -0.0762 -0.1820 0.0536 -0.0002 0.0366 -0.0798 0.0683 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0018 -0.0004 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0008 -0.0003 0.0002 -0.0014 0.0014 0.0001 0.0010 0.0021 0.0002 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0015 -0.0003 0.0007 29 H23 1s -0.0438 0.0315 -0.1453 0.0439 0.0013 0.0797 -0.0701 -0.2755 -0.1455 0.0015 30 H23 1s -0.0841 0.0134 0.0761 0.0940 -0.1138 0.0383 -0.0316 -0.1058 -0.0644 0.0045 31 O1 2py 0.0274 -0.0157 0.0036 -0.0052 0.0101 0.4675 0.3565 0.0362 0.0610 0.0019 32 O1 2py 0.0128 -0.0128 0.0107 0.0070 0.0001 0.3863 0.3020 0.0311 0.0555 -0.0026 33 O1 2py -0.0827 0.0102 0.0959 0.0872 -0.1099 0.0964 0.0856 0.0080 0.0097 -0.0024 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0008 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0004 -0.0021 -0.0018 -0.0001 -0.0004 0.0010 36 O23 1s 0.2693 -0.1705 0.5147 -0.1507 0.0363 -0.0229 -0.0194 -0.0822 -0.0551 0.0061 37 O23 1s -0.3888 0.2161 -0.5367 0.2445 -0.1272 0.0889 0.0362 0.1756 0.0787 0.0023 38 O23 2px -0.0359 0.0184 0.0306 -0.0114 -0.0132 -0.4441 0.6645 0.0294 0.1339 -0.0120 39 O23 2px -0.0427 0.0220 0.0219 0.0006 -0.0280 -0.3629 0.5561 0.0261 0.1075 -0.0023 40 O23 2px 0.0147 0.0074 -0.0045 -0.0245 0.0030 -0.0876 0.1428 -0.0133 0.0232 0.0105 41 O23 2py -0.0110 0.0032 0.0515 -0.0274 -0.0047 0.0675 -0.2121 0.6595 0.2886 -0.0134 42 O23 2py -0.0509 0.0168 0.0562 0.0164 -0.0541 0.0598 -0.1800 0.5559 0.2428 -0.0069 43 O23 2py -0.1374 0.0191 0.1756 0.1349 -0.1920 0.0300 -0.0587 0.1244 0.0456 0.0131 44 O23 2pz -0.0446 -0.0704 -0.0459 0.0080 0.0281 -0.0314 0.1183 0.3680 -0.6939 0.0619 45 O23 2pz -0.0530 -0.0911 -0.0298 0.0375 0.0684 -0.0380 0.0977 0.2946 -0.5567 0.0531 46 O23 2pz 0.1100 0.1377 -0.0589 -0.1846 -0.2137 0.0495 0.0307 0.1076 -0.1337 0.0688 47 O23 3d2- -0.0096 0.0058 -0.0171 0.0057 -0.0017 0.0067 -0.0075 -0.0122 -0.0068 -0.0007 48 O23 3d1- -0.0020 -0.0050 0.0008 0.0020 0.0040 -0.0005 0.0010 -0.0044 -0.0010 -0.0032 49 O23 3d0 0.0008 -0.0002 0.0081 -0.0020 -0.0015 -0.0021 0.0026 0.0123 0.0125 0.0006 50 O23 3d1+ -0.0018 -0.0039 0.0001 0.0016 0.0028 0.0022 -0.0035 0.0000 -0.0012 -0.0029 51 O23 3d2+ 0.0044 -0.0029 0.0101 -0.0034 0.0008 -0.0032 -0.0031 0.0117 0.0050 -0.0005 52 N12 1s 0.0743 0.0377 -0.0610 -0.0936 -0.0060 -0.0104 0.0022 0.0053 -0.0079 0.0076 53 N12 2px -0.1854 -0.0927 0.1527 0.2376 0.0123 0.0261 -0.0025 -0.0112 0.0168 -0.0177 54 N12 2px -0.1854 -0.0906 0.1592 0.2384 0.0009 0.0335 -0.0100 -0.0138 0.0160 -0.0339 55 N12 2py -0.3158 -0.1578 0.2615 0.4055 0.0209 0.0433 -0.0105 -0.0220 0.0336 -0.0390 56 N12 2py -0.4006 -0.1996 0.3242 0.5117 0.0287 0.0495 -0.0073 -0.0206 0.0386 -0.0742 57 N12 2pz -0.2641 -0.1316 0.2175 0.3382 0.0172 0.0311 -0.0068 -0.0172 0.0239 -0.0349 58 N12 2pz -0.3118 -0.1621 0.2532 0.4037 0.0380 0.0377 -0.0109 -0.0281 0.0530 -0.0639 59 N3 2py 0.0024 0.0012 -0.0013 -0.0027 -0.0002 -0.0007 0.0007 -0.0022 0.0023 -0.0041 60 N3 2py -0.0398 -0.0225 0.0235 0.0497 0.0151 -0.0035 -0.0010 0.0046 0.0040 -0.0073 61 N45 1s 0.0133 -0.0535 -0.0366 0.0078 0.1202 -0.0125 -0.0009 -0.0045 0.0156 -0.0130 62 N45 2px -0.0342 0.1311 0.0907 -0.0171 -0.3026 0.0305 0.0043 0.0083 -0.0320 0.0338 63 N45 2px -0.0489 0.1220 0.1012 0.0021 -0.2931 0.0177 0.0060 0.0067 -0.0388 0.0387 64 N45 2py -0.0585 0.2236 0.1549 -0.0296 -0.5177 0.0495 0.0026 0.0185 -0.0635 0.0631 65 N45 2py -0.0770 0.2920 0.1943 -0.0385 -0.6626 0.0587 0.0030 0.0255 -0.0648 0.0950 66 N45 2pz 0.0485 -0.1840 -0.1271 0.0239 0.4241 -0.0348 -0.0028 -0.0114 0.0473 -0.0526 67 N45 2pz 0.0325 -0.2060 -0.1246 0.0508 0.4650 -0.0729 -0.0029 -0.0373 0.0748 -0.0792 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0040 -0.0016 0.0019 0.0008 -0.0037 0.0022 69 N6 2py 0.0046 0.0356 0.0070 -0.0200 -0.0680 0.0136 0.0002 0.0055 0.0033 0.0131 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0125 0.9916 0.9813 0.0215 0.0193 0.0182 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0006 0.0013 -0.0010 0.0074 0.0087 0.0174 -0.0002 -0.0354 0.0073 -0.0316 2 FE1 2py 0.0045 0.0092 -0.0073 0.0599 0.0720 0.1434 -0.0016 -0.3132 0.0666 -0.2955 3 FE1 2py -0.0052 -0.0019 0.0022 -0.0198 -0.0049 -0.0341 0.0011 0.1830 -0.0565 0.2333 4 FE1 2py 0.0039 -0.0431 -0.0038 -0.0017 -0.2065 -0.3730 0.0064 0.3698 0.0142 0.5941 5 FE1 2py 0.0296 0.0420 -0.0224 0.0160 0.0297 0.0224 0.0024 0.0514 0.1367 -0.0893 6 FE1 3d2- -0.5681 -0.5681 -0.2606 0.0846 -0.0118 -0.0178 -0.0042 0.1724 -0.1910 -0.3428 7 FE1 3d2- -0.1713 -0.1654 -0.0816 -0.0637 -0.0145 -0.0012 0.0034 -0.2277 0.2495 0.6695 8 FE1 3d2- 0.0470 0.0077 -0.0382 0.0762 0.0281 0.0486 -0.0053 -0.0638 0.1359 -0.0187 9 FE1 3d1- -0.2735 -0.2750 0.5631 -0.0610 0.0430 -0.0255 0.0034 0.0982 0.4061 -0.2680 10 FE1 3d1- -0.0827 -0.0788 0.1783 0.0263 -0.0668 0.0088 -0.0041 -0.1432 -0.7380 0.5917 11 FE1 3d1- 0.0383 0.0925 -0.0175 -0.0479 0.1284 0.2006 -0.0014 -0.0739 -0.0700 -0.2871 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0103 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 0.0003 0.0018 -0.0001 0.0048 0.0033 -0.0017 14 FE1 4f1- 0.0000 0.0003 -0.0002 -0.0027 0.0027 0.0059 0.0002 0.0018 0.0121 -0.0064 15 FE2 2py 0.0006 -0.0012 -0.0015 0.0181 -0.0059 -0.0196 0.0001 -0.0300 0.0236 0.0136 16 FE2 2py 0.0048 -0.0085 -0.0112 0.1458 -0.0475 -0.1603 0.0009 -0.2610 0.2130 0.1250 17 FE2 2py -0.0056 0.0027 0.0038 -0.0396 0.0167 0.0409 0.0017 0.1610 -0.1595 -0.0946 18 FE2 2py 0.0091 0.0478 0.0164 -0.3590 0.1261 0.5149 -0.0309 0.3819 -0.3864 -0.3951 19 FE2 2py 0.0282 -0.0415 -0.0233 0.0637 -0.0284 0.0061 -0.0096 0.1126 0.0253 0.0181 20 FE2 3d2- -0.6160 0.6145 -0.1842 0.0670 0.0236 0.1053 0.0013 0.1354 0.0412 0.2247 21 FE2 3d2- -0.1362 0.1284 -0.0466 -0.0635 -0.0234 -0.1021 -0.0014 -0.2114 -0.1088 -0.4184 22 FE2 3d2- 0.0458 -0.0009 -0.0241 -0.0494 -0.0038 -0.1253 -0.0151 -0.1147 0.0931 -0.1099 23 FE2 3d1- 0.1910 -0.1887 -0.6133 0.0728 -0.0142 0.0050 -0.0033 -0.1122 -0.2315 -0.0753 24 FE2 3d1- 0.0357 -0.0315 -0.1301 -0.0545 0.0188 -0.0053 0.0053 0.1952 0.4522 0.1823 25 FE2 3d1- -0.0271 0.0872 0.0476 -0.2406 0.0716 0.1982 -0.0262 0.0169 -0.0889 -0.2604 26 FE2 4f3- -0.0001 0.0001 0.0001 0.0001 0.0000 0.0001 0.0098 0.0000 -0.0002 -0.0002 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0045 0.0000 -0.0029 0.0002 -0.0090 0.0000 -0.0044 28 FE2 4f1- -0.0003 0.0000 0.0005 -0.0008 -0.0018 -0.0043 0.0002 0.0074 0.0127 -0.0037 29 H23 1s -0.0381 -0.0022 0.0434 -0.0443 -0.5289 0.2238 -0.0072 -0.1750 -0.0977 -0.0082 30 H23 1s -0.0778 -0.0064 0.0685 -0.1074 -0.6559 0.2676 -0.0174 -0.1455 -0.0526 0.0124 31 O1 2py 0.0456 -0.0080 0.0644 0.6264 -0.0627 0.2188 -0.5554 0.2002 0.0429 0.0029 32 O1 2py 0.0388 -0.0074 0.0618 -0.3643 0.0521 -0.1585 0.5265 -0.2490 -0.1306 -0.0117 33 O1 2py -0.0408 -0.0024 0.0433 -0.1745 0.0300 -0.0726 0.3447 -0.1959 -0.1589 0.0414 34 O1 3d2- 0.0010 0.0002 0.0013 0.0130 0.0077 -0.0030 0.0418 -0.0588 -0.1084 -0.0005 35 O1 3d1- -0.0006 -0.0007 -0.0007 0.0107 -0.0046 -0.0076 -0.0049 0.0028 0.0730 0.1476 36 O23 1s -0.0874 -0.0088 0.0642 0.1889 -0.3441 0.1383 -0.0033 -1.1067 -0.0296 -0.0655 37 O23 1s 0.1360 0.0290 -0.0837 -0.1442 0.2619 -0.0374 -0.0079 -0.2360 0.1148 -0.1348 38 O23 2px 0.0094 0.0071 -0.1061 -0.7520 -0.4566 0.0024 -0.9084 0.0032 0.1073 -0.0408 39 O23 2px 0.0192 0.0130 -0.1046 0.3702 0.0549 0.1237 0.8473 0.0954 0.0902 -0.0385 40 O23 2px 0.0314 0.0062 -0.0341 0.2074 -0.0263 0.0553 0.5457 -0.0115 0.0914 -0.0330 41 O23 2py 0.1112 -0.0068 -0.0502 0.0170 -0.9398 0.4593 0.5231 0.4226 0.2408 -0.0866 42 O23 2py 0.1142 0.0048 -0.0539 -0.1267 0.2141 -0.1195 -0.4991 -0.3507 -0.0640 -0.0595 43 O23 2py -0.0285 0.0098 0.0290 -0.0679 0.0448 -0.0589 -0.3338 -0.4474 -0.1655 0.0106 44 O23 2pz -0.0266 0.1817 0.0321 0.2663 -0.4762 -1.0535 -0.0091 0.1351 -0.0804 -0.2587 45 O23 2pz -0.0103 0.1628 0.0201 -0.0770 0.2745 0.5637 0.0131 -0.1418 0.1322 0.0582 46 O23 2pz 0.0110 0.1199 0.0056 -0.1888 0.2352 0.2555 0.0135 -0.1990 0.1651 0.0317 47 O23 3d2- -0.0029 -0.0008 0.0045 0.0021 -0.0545 0.0206 -0.0438 -0.1267 -0.1795 0.0320 48 O23 3d1- -0.0021 -0.0056 0.0002 0.0036 -0.0121 -0.0134 0.0049 0.0335 -0.0001 0.1329 49 O23 3d0 0.0011 -0.0013 -0.0040 -0.0053 0.0345 -0.0421 0.0002 -0.0980 0.2159 -0.0439 50 O23 3d1+ -0.0005 -0.0022 0.0009 -0.0116 -0.0006 0.0022 -0.0108 0.0170 -0.0852 -0.0948 51 O23 3d2+ 0.0029 0.0006 -0.0012 0.0123 0.0426 -0.0165 -0.0692 0.0015 -0.0206 -0.0169 52 N12 1s 0.0103 0.0138 -0.0085 0.0152 0.0056 0.0235 -0.0003 -0.0360 0.0141 -0.0310 53 N12 2px -0.0355 -0.0424 0.0205 -0.0351 -0.0139 -0.0474 0.0097 0.0493 -0.0253 0.1253 54 N12 2px -0.0584 -0.0553 0.0458 -0.0382 -0.0460 -0.0486 -0.0156 0.0161 -0.1645 0.2118 55 N12 2py -0.0571 -0.0704 0.0430 -0.0539 -0.0352 -0.0989 -0.0038 0.1121 -0.0968 0.2080 56 N12 2py -0.1119 -0.1301 0.0783 -0.0374 -0.0715 -0.0870 0.0087 -0.0946 -0.2089 0.4453 57 N12 2pz -0.0462 -0.0554 0.0379 -0.0333 -0.0234 -0.0640 0.0009 0.0887 -0.0914 0.1568 58 N12 2pz -0.0873 -0.1149 0.0574 -0.0258 -0.0970 -0.1396 0.0007 -0.0256 -0.1324 0.4306 59 N3 2py 0.0021 0.0015 0.0036 0.0035 -0.0054 -0.0080 0.0048 0.0133 -0.0245 -0.0047 60 N3 2py -0.0056 -0.0166 -0.0007 0.0100 0.0067 0.0009 -0.0093 -0.0618 0.0375 0.0363 61 N45 1s 0.0132 -0.0160 -0.0143 0.0316 -0.0127 -0.0230 0.0002 -0.0300 0.0597 0.0326 62 N45 2px -0.0409 0.0448 0.0375 -0.0667 0.0205 0.0389 0.0094 0.0390 -0.1305 -0.0949 63 N45 2px -0.0533 0.0458 0.0490 -0.0130 0.0121 0.0777 0.0089 0.0134 -0.1012 -0.0147 64 N45 2py -0.0670 0.0766 0.0682 -0.1162 0.0453 0.0971 -0.0068 0.0833 -0.2403 -0.1484 65 N45 2py -0.1043 0.1183 0.0995 -0.0843 0.0187 0.0638 -0.0100 -0.1152 -0.1319 -0.1467 66 N45 2pz 0.0539 -0.0593 -0.0556 0.0738 -0.0296 -0.0693 0.0006 -0.0707 0.1924 0.1099 67 N45 2pz 0.0759 -0.1038 -0.0767 0.1983 -0.0512 -0.1140 0.0157 0.0658 0.1442 0.2152 68 N6 2py 0.0020 -0.0007 0.0015 0.0005 0.0046 0.0148 0.0057 0.0084 -0.0075 0.0081 69 N6 2py -0.0053 0.0184 0.0065 -0.0303 -0.0015 -0.0370 -0.0022 -0.0692 0.0191 -0.0624 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0367 0.0044 -0.0454 0.0318 -0.0009 -0.0133 0.0011 -0.0032 0.0000 -0.0303 2 FE1 2py 0.3441 0.0388 -0.4389 0.3170 -0.0108 -0.1329 0.0082 -0.0248 0.0011 -0.3310 3 FE1 2py -0.2917 -0.0398 0.4200 -0.3566 0.0128 0.1555 -0.0156 0.0442 0.0002 0.4029 4 FE1 2py -0.4241 -0.1632 0.5249 0.2555 0.5587 0.2205 -0.0630 0.1636 0.0189 -0.4344 5 FE1 2py -0.1595 -0.1552 0.1430 0.0538 -0.2880 -0.0569 0.0114 -0.0325 -0.0024 -0.0080 6 FE1 3d2- 0.0867 -0.3099 0.0562 -0.0526 0.0284 -0.0322 -0.0027 0.0035 -0.0004 -0.1722 7 FE1 3d2- -0.0936 0.6618 -0.0946 0.0838 0.0368 0.0461 0.0176 -0.0372 -0.0024 0.4125 8 FE1 3d2- 0.0200 0.0636 -0.0976 -0.0733 -0.0014 -0.0286 0.0111 -0.0356 -0.0027 -0.2964 9 FE1 3d1- -0.2257 -0.0028 -0.1560 0.0458 0.0425 0.0331 -0.0112 0.0293 0.0030 0.0937 10 FE1 3d1- 0.4814 0.1302 0.2992 -0.1497 0.0685 -0.1220 0.0456 -0.1191 -0.0126 -0.2071 11 FE1 3d1- 0.0491 -0.0199 -0.0443 -0.2129 -0.1348 -0.0677 -0.0402 0.0979 0.0083 0.3697 12 FE1 4f3- -0.0003 0.0002 0.0005 0.0004 -0.0010 -0.0004 0.0085 0.0090 -0.0622 0.0013 13 FE1 4f2- -0.0039 0.0117 0.0032 -0.0301 0.0142 -0.0100 0.0112 -0.0284 -0.0031 0.0637 14 FE1 4f1- 0.0222 0.0018 0.0238 -0.0609 -0.0010 -0.0326 0.0189 -0.0500 -0.0049 -0.0674 15 FE2 2py -0.0076 -0.0459 0.0234 0.0241 0.0114 0.0146 0.0041 -0.0095 -0.0009 0.0134 16 FE2 2py -0.0692 -0.4276 0.2183 0.2339 0.1112 0.1500 0.0397 -0.0912 -0.0090 0.1451 17 FE2 2py 0.0558 0.3721 -0.2141 -0.2618 -0.1173 -0.1734 -0.0504 0.1164 0.0114 -0.1713 18 FE2 2py 0.1814 0.5899 -0.2948 0.1987 -0.1733 -0.4811 -0.1246 0.2948 0.0267 0.3497 19 FE2 2py 0.1920 0.1327 -0.1482 0.0079 -0.0034 0.3494 0.0533 -0.1155 -0.0096 -0.0783 20 FE2 3d2- -0.0010 -0.2176 -0.2920 -0.0567 0.0453 0.0288 0.0040 -0.0092 -0.0014 0.1092 21 FE2 3d2- -0.0909 0.4558 0.6186 0.1026 -0.0724 -0.1820 -0.0075 0.0110 0.0018 -0.2568 22 FE2 3d2- 0.0448 -0.0315 0.1511 -0.0306 -0.0040 0.0187 0.0224 -0.0542 -0.0060 0.2048 23 FE2 3d1- -0.3747 0.0977 -0.1418 -0.0407 0.0503 -0.0487 0.0061 -0.0178 -0.0018 0.0549 24 FE2 3d1- 0.8196 -0.2424 0.2039 0.1177 -0.1580 0.2999 -0.0210 0.0679 0.0076 -0.1257 25 FE2 3d1- 0.0316 0.1356 0.0836 0.2184 -0.0937 -0.1710 0.0143 -0.0354 -0.0035 0.3077 26 FE2 4f3- -0.0003 0.0001 0.0005 0.0004 -0.0001 0.0002 -0.0495 -0.0184 -0.0158 0.0003 27 FE2 4f2- -0.0051 -0.0108 0.0006 0.0303 -0.0015 0.0310 -0.0088 0.0237 0.0030 0.0341 28 FE2 4f1- -0.0012 0.0163 -0.0119 -0.0381 0.0102 -0.0143 0.0106 -0.0280 -0.0030 -0.0048 29 H23 1s -0.0511 -0.1824 -0.0719 0.3857 -0.0305 0.0745 -0.0137 0.0362 0.0026 0.0436 30 H23 1s -0.0374 -0.1214 -0.0199 0.2330 0.0489 -0.0136 -0.0318 0.0817 0.0066 0.0422 31 O1 2py -0.0151 0.1708 0.1036 0.0592 -0.0046 -0.0267 0.0575 -0.0469 0.0671 0.0141 32 O1 2py 0.0344 -0.3091 -0.1862 -0.1682 0.0077 0.0425 -0.1027 0.0794 -0.1199 -0.0297 33 O1 2py 0.0048 -0.1757 -0.1071 -0.0898 0.1107 -0.1134 0.0901 0.0044 0.1493 0.0848 34 O1 3d2- 0.0087 -0.1922 -0.1477 -0.2483 0.0915 -0.1299 0.3800 -0.1917 0.4636 0.1648 35 O1 3d1- -0.1517 -0.0219 -0.1517 -0.0163 -0.0331 -0.1240 0.4442 0.2295 -0.2808 -0.6768 36 O23 1s -0.0342 0.0397 0.0486 -0.5004 -0.4717 0.5009 -0.2122 0.5617 0.0571 -0.0749 37 O23 1s -0.0386 -0.0650 0.0726 -0.1636 -0.4419 0.5785 -0.2757 0.7298 0.0759 -0.1489 38 O23 2px 0.0364 -0.1740 -0.0852 -0.1878 0.0575 -0.0384 0.0759 -0.0249 0.1210 -0.0254 39 O23 2px -0.0365 0.0964 0.0967 0.5477 -0.1220 0.1680 -0.1612 0.1101 -0.2077 0.0561 40 O23 2px -0.0237 0.0720 0.0686 0.1132 0.0060 -0.0178 0.1184 0.1047 0.2692 -0.0173 41 O23 2py 0.0344 0.0686 0.0656 -0.1852 0.0890 -0.1270 0.0310 -0.1826 -0.0919 -0.0139 42 O23 2py 0.0057 -0.4902 -0.2120 0.5793 -0.1942 0.3802 -0.0956 0.4343 0.1728 0.0350 43 O23 2py -0.0415 -0.2154 -0.1028 0.0167 0.2307 -0.2149 -0.1241 0.0659 -0.1482 0.1355 44 O23 2pz 0.0149 0.2168 -0.3528 0.0301 0.0352 0.0351 -0.0073 0.0221 0.0017 0.0945 45 O23 2pz -0.4308 -0.4339 0.6377 -0.0350 0.0248 -0.0665 0.0061 -0.0258 -0.0012 -0.3434 46 O23 2pz -0.5988 -0.6681 0.9090 0.0419 0.0766 0.0801 0.0022 -0.0034 0.0002 0.2467 47 O23 3d2- -0.0569 -0.1651 -0.1125 0.6196 0.0715 -0.1228 -0.0643 -0.5960 -0.5381 0.1275 48 O23 3d1- 0.2991 0.2183 -0.4692 0.0098 -0.2397 -0.2460 -0.4714 -0.1705 0.2828 -0.2296 49 O23 3d0 0.0565 0.2041 0.1504 -0.2633 0.0603 -0.2590 0.3691 -0.9354 -0.0957 -0.1379 50 O23 3d1+ 0.3474 0.1521 -0.0937 0.0269 -0.0998 -0.0209 0.7810 0.3608 -0.4910 0.6496 51 O23 3d2+ 0.0410 -0.1300 -0.1082 -0.6421 0.0616 -0.0541 -0.4841 -0.0962 -0.8455 0.1135 52 N12 1s 0.0549 0.0340 -0.0194 0.0109 0.2423 0.0198 -0.0086 0.0221 0.0017 -0.0099 53 N12 2px -0.1000 -0.0155 0.0456 -0.0074 -0.3788 -0.0269 0.0203 -0.0494 -0.0050 0.0401 54 N12 2px 0.1113 0.1655 0.0710 0.0028 0.6630 0.0526 -0.0187 0.1628 -0.0649 0.0574 55 N12 2py -0.1455 -0.0582 0.1004 -0.0183 -0.6663 -0.0517 0.0347 -0.0889 -0.0070 0.0228 56 N12 2py 0.2181 0.2989 0.1279 -0.0137 1.1962 0.0897 -0.0813 0.1408 0.0579 -0.0958 57 N12 2pz -0.1045 -0.0568 0.0985 -0.0275 -0.5451 -0.0483 0.0280 -0.0714 -0.0060 0.0085 58 N12 2pz 0.1507 0.2502 0.0974 0.0441 1.0011 0.0859 -0.0296 0.0753 0.0073 -0.2516 59 N3 2py 0.0129 -0.0141 0.0089 -0.0008 -0.0042 -0.0022 0.0010 -0.0011 -0.0006 -0.0214 60 N3 2py 0.0104 0.0080 0.0021 -0.0055 0.0252 -0.0002 0.0384 -0.0329 -0.0486 -0.0965 61 N45 1s 0.0064 -0.0602 0.0409 0.0244 0.0074 -0.2343 -0.0300 0.0640 0.0053 0.0388 62 N45 2px -0.0332 0.1520 -0.0386 -0.0262 -0.0172 0.3368 0.0482 -0.1071 -0.0086 -0.0711 63 N45 2px -0.1660 0.0587 0.0470 0.0200 0.0441 -0.6742 -0.1984 0.2371 0.0174 0.0344 64 N45 2py -0.0966 0.2460 -0.1103 -0.0539 -0.0241 0.5886 0.0862 -0.1886 -0.0158 -0.1007 65 N45 2py -0.2652 0.1150 0.1663 0.0499 0.0568 -1.2953 -0.1384 0.4151 0.0365 0.2190 66 N45 2pz 0.0884 -0.2029 0.1138 0.0544 0.0137 -0.4960 -0.0722 0.1587 0.0132 0.0791 67 N45 2pz 0.1987 -0.1523 -0.1591 -0.1019 -0.0022 0.9824 0.1197 -0.2539 -0.0208 -0.3036 68 N6 2py -0.0194 -0.0083 -0.0225 -0.0041 0.0030 0.0071 0.0010 -0.0034 -0.0002 0.0106 69 N6 2py 0.0114 0.0123 0.0376 0.0074 -0.0093 -0.0415 -0.0295 -0.0576 -0.0075 0.0760 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0126 -0.0555 0.0445 -0.0201 -0.0024 0.0036 0.0039 -0.0015 0.0246 -0.0137 2 FE1 2py 0.1364 -0.6322 0.5414 -0.2415 -0.0215 0.0446 0.0489 -0.0190 0.3008 -0.1999 3 FE1 2py -0.1758 0.7826 -0.6920 0.3268 0.0401 -0.0608 -0.0665 0.0259 -0.4175 0.3806 4 FE1 2py 0.0755 -0.1125 0.5084 -0.1497 -0.3383 0.1115 0.1096 -0.0198 0.4873 -1.5748 5 FE1 2py 0.0861 -0.0292 0.0793 0.0156 -0.0512 -0.0015 0.0012 0.0041 -0.0064 -0.0690 6 FE1 3d2- 0.1304 0.1114 -0.0529 -0.0033 0.0051 -0.0001 -0.0005 0.0041 -0.0542 -0.1225 7 FE1 3d2- -0.3176 -0.3616 0.1577 -0.0259 0.0123 -0.0062 -0.0040 -0.0115 0.1486 0.4966 8 FE1 3d2- 0.1724 0.1662 -0.0442 0.0485 0.0968 -0.0152 -0.0194 0.0049 -0.1478 -0.1176 9 FE1 3d1- -0.0777 0.0483 -0.0488 0.0240 -0.0120 0.0063 0.0066 -0.0004 0.0173 -0.1972 10 FE1 3d1- 0.1872 -0.2460 0.1500 -0.1107 0.0691 -0.0254 -0.0251 -0.0005 -0.0410 0.7936 11 FE1 3d1- -0.0942 -0.1661 -0.0621 0.0303 0.1235 -0.0078 0.0003 0.0017 -0.0181 -0.4854 12 FE1 4f3- -0.0008 -0.0046 0.0013 0.0005 0.0168 0.0376 -0.0526 0.9930 0.0588 0.0000 13 FE1 4f2- -0.0812 -0.2146 0.2002 -0.1004 0.3784 -0.0908 -0.0899 0.0402 -0.8316 -0.1136 14 FE1 4f1- 0.0936 -0.6329 -0.5719 0.4744 -0.0575 0.0128 0.0106 0.0015 -0.0453 -0.0408 15 FE2 2py 0.0208 -0.0190 -0.0371 -0.0594 0.0375 -0.0074 -0.0055 -0.0017 0.0167 0.0132 16 FE2 2py 0.2266 -0.2092 -0.4341 -0.6997 0.4459 -0.0878 -0.0659 -0.0202 0.2056 0.1961 17 FE2 2py -0.2827 0.2625 0.5324 0.8606 -0.5936 0.1152 0.0867 0.0264 -0.2653 -0.3470 18 FE2 2py 0.2552 0.0065 -0.3408 -0.2116 0.6689 -0.1025 -0.0790 -0.0165 0.0803 1.1088 19 FE2 2py 0.0685 0.0106 -0.0801 -0.0163 0.0233 -0.0016 -0.0037 -0.0021 -0.0219 0.0651 20 FE2 3d2- 0.2320 0.0147 0.0687 0.0706 -0.0452 0.0321 0.0306 0.0043 -0.0440 0.0695 21 FE2 3d2- -0.5540 -0.0785 -0.1917 -0.2420 0.1257 -0.0892 -0.0852 -0.0134 0.1363 -0.2418 22 FE2 3d2- 0.2855 0.0375 0.1040 0.0391 -0.1350 0.0783 0.0827 0.0120 -0.0168 -0.3365 23 FE2 3d1- 0.1326 -0.0306 -0.0405 -0.0712 0.0055 0.0092 0.0105 -0.0004 0.0089 -0.1113 24 FE2 3d1- -0.3114 0.1441 0.1308 0.2877 -0.0252 -0.0155 -0.0201 0.0038 -0.0578 0.4153 25 FE2 3d1- 0.2662 -0.0327 -0.0357 0.0573 0.1435 0.0102 0.0223 0.0053 -0.0456 -0.1284 26 FE2 4f3- 0.0002 0.0001 0.0033 0.0045 -0.0247 -0.7167 0.6907 0.0640 -0.0043 0.0006 27 FE2 4f2- 0.1198 0.0753 0.1583 0.4031 0.5113 -0.4562 -0.4538 -0.0327 0.2915 -0.0687 28 FE2 4f1- 0.0405 -0.0733 -0.0390 -0.2395 -0.6045 -0.4958 -0.5358 0.0079 -0.1234 0.0366 29 H23 1s -0.1423 0.0614 -0.0468 0.1053 -0.0464 -0.0042 -0.0067 0.0044 -0.0594 -0.0722 30 H23 1s -0.0789 0.1515 0.1381 -0.0405 0.1413 0.0554 0.0644 -0.0095 0.1842 0.3442 31 O1 2py -0.0899 -0.0295 0.0111 -0.0358 0.0360 -0.0132 0.0011 0.0061 0.0583 -0.0210 32 O1 2py 0.1817 0.0536 -0.0351 0.0803 -0.0843 0.0180 -0.0030 -0.0025 -0.1378 0.0678 33 O1 2py -0.2882 -0.0597 -0.0378 -0.0100 -0.0072 0.0028 -0.0299 -0.0349 -0.0203 0.1548 34 O1 3d2- -0.5539 -0.0551 0.0127 -0.0038 0.0509 -0.0536 -0.0175 0.0208 0.1744 -0.0244 35 O1 3d1- -0.1556 0.1120 -0.1317 -0.0310 0.1196 -0.0674 -0.0272 -0.0224 -0.0572 0.1471 36 O23 1s 0.3479 0.6080 -0.0276 0.4932 -0.1796 0.0461 0.0374 0.0181 -0.1868 -0.3759 37 O23 1s 0.5720 0.7985 -0.0215 0.5802 -0.1796 0.0495 0.0436 0.0130 -0.0792 -0.6582 38 O23 2px 0.0973 -0.0624 -0.0070 -0.0531 -0.0105 -0.0117 0.0077 0.0188 -0.0259 -0.0186 39 O23 2px -0.2246 0.2707 0.0332 0.1842 0.0271 0.0349 0.0130 -0.0235 0.0826 -0.0983 40 O23 2px 0.1622 0.1661 0.0448 0.0894 -0.0189 0.0633 0.0090 -0.0507 -0.0453 -0.2619 41 O23 2py -0.0132 -0.1666 0.0056 -0.1681 0.0615 -0.0106 -0.0188 -0.0158 0.0701 -0.0661 42 O23 2py -0.0206 0.5752 -0.0028 0.4885 -0.1361 0.0517 0.0598 0.0255 -0.1310 -0.0519 43 O23 2py -0.3110 0.1715 -0.0193 0.1207 -0.0293 0.0174 0.0441 0.0443 -0.1090 -0.1077 44 O23 2pz 0.0425 -0.0670 0.0698 0.1076 0.0563 0.0044 0.0064 0.0026 -0.0437 0.3040 45 O23 2pz -0.1054 0.2093 -0.1654 -0.2801 -0.2656 0.0287 0.0213 -0.0072 0.1745 -1.3953 46 O23 2pz 0.0416 -0.2005 0.4032 0.0978 -0.2476 0.0620 0.0734 0.0138 0.0899 -1.3054 47 O23 3d2- -0.3706 0.2263 -0.0828 0.3069 -0.1357 -0.0011 -0.0433 -0.0250 -0.1103 -0.1310 48 O23 3d1- -0.0562 0.4168 -0.6794 -0.3194 0.2346 -0.0689 -0.0943 0.0261 -0.0413 -0.6602 49 O23 3d0 0.5527 0.2407 0.1065 0.0490 0.0371 0.0568 0.0587 0.0015 -0.0008 -0.0199 50 O23 3d1+ 0.1509 0.1088 -0.2383 -0.1478 -0.0079 -0.0256 0.0402 -0.0450 0.0365 -0.5545 51 O23 3d2+ -0.4312 -0.1976 0.0672 -0.1801 0.1365 -0.0025 -0.0503 -0.0760 0.2617 0.0460 52 N12 1s -0.0014 0.0446 -0.0368 0.0148 -0.0046 -0.0024 -0.0028 0.0013 -0.0190 0.0188 53 N12 2px -0.0206 -0.1007 0.0808 -0.0309 0.0022 0.0036 0.0026 -0.0008 0.0449 -0.0531 54 N12 2px -0.0601 -0.0367 0.0211 -0.0293 -0.0181 0.0131 0.0123 0.0363 0.0715 -0.0776 55 N12 2py 0.0059 -0.1788 0.1539 -0.0656 -0.0021 0.0085 0.0107 -0.0079 0.0923 -0.1582 56 N12 2py 0.0111 0.0398 0.0181 0.0116 -0.0337 0.0114 0.0125 -0.0190 0.0123 0.1141 57 N12 2pz 0.0157 -0.1400 0.1065 -0.0473 0.0051 0.0030 0.0040 -0.0043 0.0568 -0.0991 58 N12 2pz 0.0429 0.0527 0.0044 0.0023 -0.0476 0.0068 0.0028 -0.0037 0.0437 -0.0104 59 N3 2py 0.0188 -0.0011 0.0054 -0.0055 -0.0029 0.0024 0.0014 0.0012 0.0075 -0.0184 60 N3 2py 0.0559 0.0535 -0.0124 0.0303 0.0004 -0.0036 -0.0075 0.0244 -0.0498 0.1403 61 N45 1s 0.0170 0.0070 0.0184 0.0337 -0.0142 0.0016 0.0011 0.0007 -0.0114 0.0118 62 N45 2px -0.0621 -0.0241 -0.0523 -0.0770 0.0421 -0.0107 -0.0051 -0.0035 0.0290 -0.0029 63 N45 2px -0.0606 -0.0071 -0.0344 -0.0406 0.0808 -0.0449 0.0016 -0.0037 0.0289 0.1732 64 N45 2py -0.0414 -0.0430 -0.0939 -0.1444 0.0905 -0.0157 -0.0134 -0.0038 0.0520 0.0340 65 N45 2py 0.1108 0.0219 -0.0325 -0.0118 0.0713 0.0031 -0.0244 -0.0041 0.0043 0.0351 66 N45 2pz 0.0181 0.0391 0.0690 0.1135 -0.0519 0.0112 0.0083 0.0032 -0.0384 -0.0093 67 N45 2pz -0.1856 0.0249 0.0381 0.0384 -0.1026 0.0217 0.0137 0.0007 -0.0228 -0.1310 68 N6 2py 0.0331 -0.0009 -0.0021 -0.0061 0.0093 -0.0018 0.0006 -0.0009 0.0010 0.0208 69 N6 2py 0.1059 0.0164 0.0104 0.0261 -0.0329 -0.0015 0.0269 0.0054 -0.0223 -0.1275 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0009 0.0045 -0.0026 0.0036 0.0002 -0.0011 0.0017 0.0022 -0.0014 -0.0009 2 FE1 2py 0.0093 0.0607 -0.0390 0.0408 -0.0329 -0.0419 0.0516 0.0656 -0.0434 0.0177 3 FE1 2py -0.0179 -0.0991 0.1377 -0.0639 0.0492 0.0842 -0.1022 -0.1355 0.0894 -0.0192 4 FE1 2py 0.2214 -0.4228 -1.8004 -0.0333 -0.0078 -0.4866 0.0195 0.2059 -0.1024 -0.1909 5 FE1 2py -0.0341 0.0780 0.1064 0.0432 -0.0612 -0.1343 -0.0441 -0.0330 0.0284 0.0640 6 FE1 3d2- 0.0456 0.0097 0.0042 -0.0426 0.0212 -0.0844 -0.0186 -0.0187 0.0173 0.0197 7 FE1 3d2- -0.2269 0.0526 0.1101 0.2275 -0.0810 0.3466 0.1150 0.1136 -0.1002 -0.0562 8 FE1 3d2- 0.6901 0.1481 0.5839 -0.4886 0.2702 -1.0506 -0.2826 -0.3196 0.2744 -0.0067 9 FE1 3d1- 0.1024 -0.0503 -0.0723 -0.0421 -0.0058 0.0594 -0.0097 -0.0159 0.0102 -0.0239 10 FE1 3d1- -0.4385 0.3596 0.4500 0.2724 0.0044 -0.2125 0.1144 0.1427 -0.1009 0.1092 11 FE1 3d1- 0.4968 -0.0702 0.9871 -0.2191 -0.0459 1.2717 -0.1407 -0.4304 0.2430 0.2536 12 FE1 4f3- -0.0002 0.0013 0.0007 -0.0003 -0.0021 0.0018 -0.0175 -0.0021 -0.0198 0.0022 13 FE1 4f2- 0.0161 -0.0591 -0.1307 -0.0222 -0.0349 0.0067 0.0004 0.0089 -0.0030 0.0015 14 FE1 4f1- 0.0173 -0.0753 -0.0749 -0.0561 0.0162 -0.0386 -0.0063 0.0023 -0.0003 -0.0064 15 FE2 2py 0.0092 0.0030 0.0056 -0.0009 0.0001 0.0013 0.0018 0.0014 -0.0013 -0.0032 16 FE2 2py 0.1741 0.0515 0.0548 -0.0318 -0.0256 0.0755 0.0425 0.0304 -0.0189 0.0895 17 FE2 2py -0.3203 -0.0561 -0.1328 0.1037 0.0451 -0.1479 -0.0897 -0.0644 0.0429 -0.1585 18 FE2 2py 1.3567 -0.7010 0.8325 -1.1012 -0.2612 0.5553 0.0922 -0.1021 0.0647 0.4617 19 FE2 2py -0.0473 0.1777 -0.0425 0.0520 -0.1095 0.1478 -0.0635 -0.1241 0.1313 0.3896 20 FE2 3d2- 0.0992 0.0121 -0.0340 -0.0189 0.0942 0.0604 -0.0137 -0.0287 0.0173 0.0100 21 FE2 3d2- -0.4339 0.0539 0.1328 0.1578 -0.3612 -0.2335 0.0784 0.1414 -0.0894 0.0021 22 FE2 3d2- 0.3956 0.2699 -0.5806 -0.1195 1.2754 0.6970 -0.2510 -0.3669 0.2238 -0.4130 23 FE2 3d1- -0.2219 0.0583 0.0213 0.0219 0.0336 0.0507 0.0144 0.0056 -0.0065 0.0314 24 FE2 3d1- 0.8813 -0.3893 -0.1045 -0.2104 -0.1236 -0.2004 -0.1117 -0.0925 0.0771 -0.1278 25 FE2 3d1- -0.4661 -0.2641 0.9046 -0.9163 0.5474 1.2687 0.3282 0.1235 -0.1561 -0.1135 26 FE2 4f3- 0.0000 0.0002 -0.0012 0.0005 -0.0008 -0.0003 0.0084 0.0065 0.0171 0.0015 27 FE2 4f2- -0.0802 0.0816 -0.0304 0.0709 0.0449 -0.0096 -0.0101 -0.0084 0.0057 0.0011 28 FE2 4f1- 0.0502 -0.0839 -0.0010 -0.0753 0.0153 0.0217 -0.0013 -0.0076 0.0033 0.0004 29 H23 1s -0.0107 -1.4029 0.2649 1.0968 0.3165 -0.0698 -0.3421 -0.3657 0.2556 0.0823 30 H23 1s -0.8061 -1.0606 -1.2434 -2.5647 -0.3988 -0.1529 -0.6139 -0.7240 0.5432 -0.5530 31 O1 2py 0.0695 -0.0506 -0.0076 -0.0896 0.2816 -0.0343 0.1150 -0.0400 -0.1222 -0.2291 32 O1 2py -0.2070 0.1790 0.0735 0.3154 -0.7300 0.0904 -0.2896 0.0696 0.3143 0.6742 33 O1 2py -0.4018 -0.1359 0.1093 0.3027 0.0583 0.0209 0.4302 -0.1479 -0.5622 -0.7448 34 O1 3d2- 0.1078 -0.0807 -0.0733 -0.0960 -0.0495 0.0283 0.0215 0.0808 -0.0088 -0.0060 35 O1 3d1- 0.0454 -0.0087 0.0453 -0.0243 0.0359 0.1025 -0.0202 -0.0135 -0.0343 -0.0036 36 O23 1s 1.2621 -0.3399 -0.3559 -0.2511 0.0028 0.1889 0.6435 0.7559 -0.5415 -0.0754 37 O23 1s 2.0154 -0.6838 -0.6531 -0.2734 -0.0388 0.4206 1.4743 1.7476 -1.2542 -0.0913 38 O23 2px -0.0621 0.3400 0.1563 0.3594 -0.2413 0.0230 0.1955 -0.0974 -0.1565 0.2698 39 O23 2px 0.4364 -1.3780 -0.6323 -1.1186 0.6965 -0.1028 -0.5853 0.1019 0.4715 -0.8445 40 O23 2px 0.5306 -0.1310 -0.2862 -0.4604 0.1395 -0.1907 0.1046 -1.1826 -0.1531 0.5001 41 O23 2py 0.0450 0.4773 0.3134 0.4209 0.2276 0.0297 0.1589 0.3534 -0.1292 -0.0383 42 O23 2py 0.3149 -2.0106 -1.0864 -1.2555 -0.4446 -0.1227 -0.6255 -1.1149 0.5099 0.0102 43 O23 2py 0.1506 -0.5225 -0.0350 -0.2694 0.7303 -0.1557 -0.4680 0.1416 0.4544 -0.9576 44 O23 2pz 0.1974 -0.1506 0.5333 -0.1939 -0.0539 0.0369 0.0602 0.0206 -0.0293 -0.0439 45 O23 2pz -0.7026 0.4021 -1.8481 0.6252 0.1412 -0.2448 -0.1810 -0.0277 0.0745 0.0662 46 O23 2pz -0.2846 -0.3556 0.6375 -0.2580 0.6113 1.0137 0.2346 0.1541 -0.2578 -0.8563 47 O23 3d2- 0.4894 0.5924 -0.1399 -0.3431 -0.1868 0.0490 0.1283 0.0820 -0.0959 0.0383 48 O23 3d1- -0.2118 -0.0251 -0.0606 -0.0264 -0.0030 -0.0298 0.0308 0.0151 0.0265 -0.0446 49 O23 3d0 0.1123 -0.6115 -0.0625 0.1166 -0.0609 -0.0050 -0.1049 -0.1157 0.0868 0.1167 50 O23 3d1+ -0.1730 0.0010 -0.0803 0.0110 -0.0466 -0.1290 -0.0538 0.0031 -0.0650 -0.0174 51 O23 3d2+ -0.1598 -0.4323 -0.0153 0.0883 0.0334 -0.0008 0.0176 -0.0606 -0.0336 -0.0150 52 N12 1s -0.0340 -0.0033 0.0028 0.0219 -0.0200 0.0170 0.0108 0.0016 0.0005 0.0001 53 N12 2px 0.0651 0.0176 0.1576 -0.0931 0.1550 -0.4638 0.4815 -0.3567 0.3500 0.2178 54 N12 2px -0.1312 -0.0955 -0.2498 0.1048 -0.0404 0.1253 0.5346 -0.1063 0.2433 0.2787 55 N12 2py 0.1108 -0.0283 -0.1176 -0.0379 0.0937 -0.1370 -0.2430 0.3329 -0.2891 0.1975 56 N12 2py -0.1900 -0.0625 -0.3790 0.1423 0.0670 -0.0458 -0.0500 0.4508 -0.4223 0.1152 57 N12 2pz 0.0941 0.0886 0.2672 0.0178 -0.1728 0.4844 -0.1285 -0.3071 0.2147 -0.3674 58 N12 2pz -0.1535 0.0053 -0.2545 0.0879 -0.1529 -0.1173 0.0176 0.0522 -0.0200 -0.4668 59 N3 2py -0.0106 -0.0489 -0.2606 0.0890 -0.0867 0.1883 0.4703 0.0252 0.0207 -0.1523 60 N3 2py 0.0086 0.0205 -0.0497 0.0114 0.0782 -0.2359 0.3533 0.0548 0.0545 -0.2491 61 N45 1s -0.0278 -0.0043 0.0087 0.0210 -0.0289 -0.0097 -0.0029 -0.0019 -0.0044 -0.0140 62 N45 2px 0.0351 0.0684 -0.1220 0.0228 0.2814 0.1735 -0.0772 -0.5392 -0.4383 0.3244 63 N45 2px 0.0389 -0.1260 0.1439 0.0201 -0.3629 -0.1990 0.0042 -0.2512 -0.4580 0.4333 64 N45 2py 0.1297 -0.0415 0.0542 -0.0968 0.0926 0.1259 0.1236 0.3277 0.2188 0.2264 65 N45 2py -0.1122 -0.1754 0.3496 -0.2359 -0.1409 0.1042 0.2827 0.4150 0.0434 0.2030 66 N45 2pz -0.0732 -0.1575 0.1884 -0.2394 0.1679 0.3237 0.2143 0.1471 -0.1450 0.4663 67 N45 2pz -0.0050 0.0937 -0.2123 0.1890 -0.0542 -0.2464 -0.0221 -0.0299 0.0486 0.5901 68 N6 2py 0.0371 -0.0769 0.1259 -0.0615 -0.2192 -0.1267 0.1126 -0.0379 -0.4364 -0.1876 69 N6 2py -0.0823 0.0299 0.0500 -0.1282 0.2335 0.1880 0.0487 -0.0772 -0.3245 -0.2984 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0006 0.0050 0.0022 -0.0088 0.0055 -0.0045 -0.0053 0.0232 -0.0232 -0.0178 2 FE1 2py -0.0126 -0.1232 -0.0277 0.2054 -0.0567 0.0242 -0.0002 -0.0083 0.0012 0.0103 3 FE1 2py 0.0215 0.2341 0.0502 -0.4767 0.1282 -0.0591 -0.0061 0.0367 -0.0256 -0.0486 4 FE1 2py -0.1086 -0.9147 -0.6880 2.3155 -0.8946 0.0509 -0.0491 -0.2388 -0.0248 0.4802 5 FE1 2py -0.0887 -0.6575 -0.1243 0.5304 -0.4630 -0.4305 0.2256 -0.0119 0.5303 -0.3132 6 FE1 3d2- 0.0083 0.0297 0.0110 0.0315 0.0431 -0.0636 0.0012 -0.0120 0.0143 -0.0017 7 FE1 3d2- -0.0460 -0.1765 -0.0367 -0.1890 -0.2396 0.3817 -0.0104 0.0583 -0.0878 0.0083 8 FE1 3d2- 0.1213 0.4742 -0.0879 0.0506 1.9745 -2.4338 -0.0017 0.0983 0.1546 -0.1875 9 FE1 3d1- 0.0031 0.0250 0.0033 -0.0122 -0.0247 0.0398 0.0079 -0.0008 0.0211 -0.0076 10 FE1 3d1- -0.0218 -0.1618 -0.0083 0.0208 0.1740 -0.1812 -0.0443 0.0155 -0.1299 0.0294 11 FE1 3d1- -0.0177 0.1026 0.5998 -2.1483 -1.2420 0.9989 0.0560 -0.2867 0.2732 -0.3420 12 FE1 4f3- -0.0257 0.0057 0.0016 0.0018 0.0018 -0.0009 0.0208 -0.0032 -0.0055 0.0019 13 FE1 4f2- 0.0075 0.0122 0.0137 0.0704 -0.0150 0.0101 0.0033 0.0115 0.0012 0.0053 14 FE1 4f1- -0.0009 -0.0080 -0.0030 0.0463 0.0046 0.0042 -0.0057 -0.0170 -0.0083 0.0110 15 FE2 2py -0.0009 -0.0055 -0.0099 0.0023 -0.0092 -0.0035 -0.0010 0.0291 -0.0193 -0.0015 16 FE2 2py 0.0304 0.0865 0.2068 -0.0372 0.0767 0.0063 0.0001 -0.0093 0.0001 -0.0097 17 FE2 2py -0.0590 -0.1560 -0.4558 0.0760 -0.1776 -0.0105 -0.0036 0.0469 -0.0202 0.0310 18 FE2 2py 0.2493 0.7187 1.9491 -0.8685 0.9493 -0.2292 -0.0330 -0.3143 -0.0104 -0.3456 19 FE2 2py 0.1754 0.5330 0.5560 -0.1219 0.2754 -0.5058 -0.0174 0.2992 0.0681 0.3645 20 FE2 3d2- -0.0013 -0.0329 0.0229 0.0115 -0.0604 -0.0545 0.0009 -0.0074 0.0111 0.0122 21 FE2 3d2- 0.0099 0.1617 -0.1201 -0.0376 0.3237 0.3168 -0.0059 0.0317 -0.0663 -0.0687 22 FE2 3d2- -0.0146 -0.3163 0.1712 0.0514 -2.4007 -1.5747 0.0470 0.3402 0.1455 0.2735 23 FE2 3d1- 0.0069 0.0155 0.0266 -0.0029 -0.0318 -0.0172 -0.0022 -0.0029 -0.0114 -0.0168 24 FE2 3d1- -0.0408 -0.1153 -0.1306 -0.0083 0.1872 0.0534 0.0126 -0.0048 0.0793 0.0909 25 FE2 3d1- 0.1662 0.1243 2.0710 -0.7139 -1.1259 -0.5679 0.0610 0.3753 -0.1330 -0.5749 26 FE2 4f3- -0.0228 0.0046 0.0008 0.0003 0.0010 -0.0004 -0.0178 0.0027 0.0070 -0.0015 27 FE2 4f2- -0.0010 0.0191 -0.0507 -0.0065 -0.0149 0.0040 -0.0040 -0.0120 -0.0032 0.0081 28 FE2 4f1- 0.0013 -0.0029 0.0311 -0.0051 0.0057 0.0049 -0.0026 -0.0161 -0.0031 -0.0060 29 H23 1s 0.0092 0.1838 -0.0437 -0.1023 -0.0955 -0.6719 0.2086 0.1392 0.6023 0.0726 30 H23 1s -0.0545 -0.2995 -0.5790 -0.3346 0.0487 0.8223 -0.9548 -0.6676 -2.5553 -0.2225 31 O1 2py -0.2047 0.0756 0.0401 0.0437 0.0543 0.0310 0.0077 0.0288 0.0169 -0.0040 32 O1 2py 0.5401 -0.2122 -0.2057 -0.2370 -0.1705 0.0538 -0.0405 -0.1690 -0.0597 0.0247 33 O1 2py -1.4974 0.3778 -0.5219 -0.5611 0.3903 2.2253 -0.0169 0.0305 -0.2518 -0.0902 34 O1 3d2- 0.1163 -0.0323 0.1356 0.1472 -0.0083 -0.0927 0.0102 0.0270 0.0090 -0.0018 35 O1 3d1- 0.0017 -0.0115 0.0768 -0.0679 -0.1257 0.0098 0.0475 0.0027 -0.0169 0.0076 36 O23 1s 0.0950 -0.0388 1.1368 1.1958 0.2175 0.5850 0.0596 0.0276 0.0210 -0.0308 37 O23 1s 0.2265 -0.0807 2.7244 2.9138 0.4678 1.2379 0.2849 0.2083 0.3759 -0.0628 38 O23 2px -0.3230 0.0097 0.0201 -0.0164 -0.0414 0.0188 -0.0234 -0.0346 -0.0385 -0.0033 39 O23 2px 0.8922 -0.0081 0.0837 0.2608 0.1264 -0.2900 0.0643 0.1483 0.0781 0.0062 40 O23 2px -2.1891 0.2175 0.3358 0.2661 -0.3430 -2.0803 -0.5160 -0.4936 -1.1551 -0.0210 41 O23 2py 0.1916 -0.0149 0.0349 0.0387 0.0424 0.1327 -0.0039 -0.0064 -0.0347 -0.0112 42 O23 2py -0.5032 0.0598 -0.0366 0.0405 -0.1392 -0.5060 -0.0304 -0.0681 0.0329 0.0517 43 O23 2py 1.2106 -0.1559 -1.0908 -0.8651 0.2276 1.1555 -0.9914 -0.7956 -2.6141 -0.2002 44 O23 2pz -0.0753 -0.4280 0.0817 -0.1621 0.0704 -0.0408 0.0024 -0.0058 0.0125 -0.0292 45 O23 2pz 0.2054 1.2184 -0.5563 0.9292 -0.4314 0.2023 -0.0148 0.0399 -0.0427 0.2068 46 O23 2pz -0.7520 -4.1478 -0.4372 0.0497 -3.6698 0.4498 0.1762 -0.0765 0.3163 0.0125 47 O23 3d2- -0.0926 -0.0260 0.0552 0.0592 0.0006 0.1111 0.0027 -0.0207 0.0194 0.0068 48 O23 3d1- -0.0282 -0.1448 -0.0808 0.1005 -0.1233 0.0125 -0.0379 0.0046 0.0337 -0.0075 49 O23 3d0 0.0007 -0.0023 0.0162 0.0016 0.0016 0.0987 0.0040 -0.0729 0.0424 0.0180 50 O23 3d1+ -0.0120 -0.0693 -0.1365 0.1395 0.0772 -0.0065 0.0844 -0.0270 -0.0130 0.0015 51 O23 3d2+ -0.1521 0.0323 0.1522 0.1450 -0.0116 -0.1842 0.0089 0.0440 0.0039 -0.0071 52 N12 1s 0.0063 0.0204 0.0309 -0.0849 -0.0064 -0.0355 -0.2745 0.4246 -0.9885 0.6549 53 N12 2px 0.2309 0.0603 0.0965 0.0149 -0.3007 0.1879 0.6033 0.2604 -0.1406 -0.0056 54 N12 2px 0.3018 -0.0590 0.1605 -0.0358 -0.8458 0.8824 -0.9188 -0.4128 0.0786 0.1050 55 N12 2py -0.1433 -0.0910 0.0610 -0.4834 -0.0049 -0.1749 -0.2974 0.2121 0.0430 -0.0181 56 N12 2py -0.2194 -0.3206 -0.0148 0.0882 -0.1978 0.0568 0.3614 -0.2652 -0.2872 0.2341 57 N12 2pz 0.0191 0.1206 -0.1349 0.3770 0.2127 -0.0501 -0.1392 -0.3470 -0.1983 0.2085 58 N12 2pz 0.0353 0.1994 -0.2365 0.9724 0.6825 -0.1842 0.1185 0.6107 0.0340 -0.1238 59 N3 2py 0.1035 -0.1573 -0.0859 -0.3194 0.2379 -0.2478 0.2878 -0.2573 -0.0660 0.0615 60 N3 2py 0.1370 -0.2009 -0.1814 0.0331 0.6136 -0.7046 -0.4055 0.4529 0.1234 -0.0874 61 N45 1s -0.0058 -0.0361 -0.0627 0.0304 -0.0334 -0.0328 -0.0570 0.0842 -0.5957 -1.2390 62 N45 2px 0.3221 -0.2576 -0.0793 0.0772 0.2998 0.0837 -0.3801 0.4920 0.1717 -0.1337 63 N45 2px 0.3167 -0.2104 -0.1478 0.0704 0.9640 0.5454 0.5314 -0.8811 -0.3372 0.0849 64 N45 2py -0.1911 0.2349 -0.5121 0.1158 -0.1204 -0.1680 0.2807 0.0567 -0.1382 -0.0860 65 N45 2py -0.1264 0.3763 0.0877 -0.0260 0.2112 0.0529 -0.4129 -0.1166 0.1047 -0.1573 66 N45 2pz 0.0219 0.1477 -0.4517 0.1592 0.1311 -0.0113 0.1059 0.4521 0.1111 0.1469 67 N45 2pz -0.0093 0.1854 -0.9753 0.3019 0.5233 -0.0046 -0.1685 -0.7149 -0.0585 0.0837 68 N6 2py 0.2295 0.2526 -0.2125 -0.0190 -0.3270 -0.1343 -0.3022 -0.2724 0.1029 0.0007 69 N6 2py 0.2567 0.2869 0.1413 -0.0832 -0.7244 -0.4428 0.4598 0.5182 -0.1376 -0.0372 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0241 -0.0359 -0.0243 0.0593 0.0813 0.0657 -0.5396 0.9017 -0.6617 2 FE1 2py 0.0012 -0.0039 -0.0043 0.0170 0.0159 0.0441 -0.3602 0.6153 -0.4732 3 FE1 2py 0.0292 -0.0375 -0.0203 0.0339 0.0744 -0.0306 0.1943 -0.3565 0.3186 4 FE1 2py -0.0310 -0.0208 0.0746 -0.2562 -0.5777 -0.6691 0.0138 0.1744 -0.6522 5 FE1 2py -0.0858 0.1429 -0.0443 -0.0036 0.1221 2.0827 2.0220 -0.3714 -2.1417 6 FE1 3d2- 0.0006 0.0011 0.0009 -0.0056 -0.0025 0.0024 0.0029 -0.0009 -0.0021 7 FE1 3d2- -0.0168 0.0160 0.0192 0.0486 0.0179 -0.0076 -0.0128 0.0132 0.0109 8 FE1 3d2- 0.3633 -0.5748 -1.2909 -0.4995 0.2886 -0.5974 -0.4443 -0.0031 0.5932 9 FE1 3d1- 0.0026 -0.0007 0.0040 -0.0003 -0.0029 0.0040 0.0004 -0.0035 -0.0027 10 FE1 3d1- -0.0237 0.0131 -0.0632 -0.0067 0.0323 -0.0127 -0.0103 0.0305 0.0250 11 FE1 3d1- 0.1553 -0.0294 1.1471 0.7221 0.3777 -0.2902 -0.2722 0.0350 0.5764 12 FE1 4f3- -0.0143 -0.0108 0.0004 -0.0001 -0.0005 0.0002 -0.0010 0.0001 0.0009 13 FE1 4f2- -0.0054 0.0066 -0.0082 -0.0032 -0.0049 -0.0008 -0.0043 0.0004 0.0003 14 FE1 4f1- -0.0018 0.0009 0.0092 0.0034 0.0014 -0.0023 -0.0006 -0.0020 -0.0012 15 FE2 2py 0.0152 -0.0259 0.0120 -0.0876 0.0153 0.0672 0.6852 0.8459 0.6002 16 FE2 2py 0.0049 -0.0060 0.0029 -0.0196 0.0002 0.0471 0.4584 0.5795 0.4318 17 FE2 2py 0.0083 -0.0204 0.0094 -0.0683 0.0235 -0.0358 -0.2479 -0.3397 -0.2956 18 FE2 2py 0.1603 -0.1653 -0.0041 0.5492 -0.1626 -0.6013 0.0568 0.2090 0.5987 19 FE2 2py 0.1307 -0.1195 -0.0467 -0.0117 -0.0006 1.8235 -2.1235 0.1314 2.2300 20 FE2 3d2- 0.0020 -0.0005 0.0019 0.0056 0.0026 0.0011 -0.0040 0.0000 0.0034 21 FE2 3d2- -0.0248 0.0224 -0.0247 -0.0369 -0.0280 0.0015 0.0179 0.0085 -0.0163 22 FE2 3d2- 0.4127 -0.5293 1.0714 0.2026 0.6120 -0.5316 0.5031 -0.1330 -0.6091 23 FE2 3d1- -0.0035 0.0035 0.0058 -0.0039 0.0038 -0.0017 0.0029 0.0023 -0.0057 24 FE2 3d1- 0.0193 -0.0209 -0.0675 0.0163 -0.0295 -0.0011 -0.0197 -0.0216 0.0350 25 FE2 3d1- 0.1638 -0.1118 1.0142 0.7257 0.3404 0.3065 -0.2942 0.0332 0.6157 26 FE2 4f3- -0.0162 -0.0110 0.0000 0.0005 -0.0005 -0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- 0.0017 -0.0032 -0.0068 -0.0021 -0.0005 0.0006 -0.0039 0.0003 0.0004 28 FE2 4f1- -0.0002 -0.0002 -0.0046 -0.0032 -0.0012 -0.0011 0.0009 -0.0008 0.0027 29 H23 1s -0.3181 0.5296 0.0400 -0.1412 0.2086 0.1000 -0.0512 -0.0324 0.0362 30 H23 1s 1.7903 -2.8765 -0.1908 0.7503 -1.2291 -1.8774 0.2681 -0.1090 -0.1922 31 O1 2py -0.0034 0.0085 -0.0055 0.0025 -0.0103 -0.0165 -0.0019 0.0018 0.0026 32 O1 2py 0.0410 0.0021 0.0350 -0.0174 0.0635 0.1461 0.0081 -0.0214 -0.0097 33 O1 2py -0.5891 0.0377 0.0657 0.2228 -0.5463 -1.0181 -0.0021 0.0759 -0.0063 34 O1 3d2- 0.0173 0.0181 -0.0045 -0.0006 -0.0052 0.0259 0.0005 0.0067 -0.0009 35 O1 3d1- 0.0063 -0.0036 0.0425 0.0146 0.0083 -0.0006 0.0097 -0.0005 0.0041 36 O23 1s -0.2230 0.3159 0.0283 0.0994 -0.2840 0.3843 -0.0180 0.0474 0.0171 37 O23 1s -0.8993 1.3283 0.1258 0.1829 -0.7234 1.3479 -0.0814 0.2477 0.0424 38 O23 2px 0.0002 -0.0002 0.0081 -0.0059 0.0180 0.0216 0.0041 0.0239 -0.0050 39 O23 2px 0.1390 -0.0800 -0.0529 0.0617 -0.1777 -0.2312 -0.0019 -0.0577 0.0058 40 O23 2px 0.6068 -2.4040 -0.1090 0.2027 -0.0601 -1.7818 0.1608 -0.0352 -0.0931 41 O23 2py -0.0187 0.0191 0.0024 -0.0062 0.0118 0.0040 0.0029 0.0456 -0.0038 42 O23 2py 0.1640 -0.2921 -0.0129 0.0884 -0.1854 -0.1021 0.0113 -0.1445 -0.0038 43 O23 2py 2.0050 -2.4105 -0.1423 0.6532 -1.1756 -5.1567 0.3014 0.0923 -0.2192 44 O23 2pz -0.0011 0.0094 -0.0448 0.0468 0.0192 0.0045 -0.0136 0.0032 0.0180 45 O23 2pz -0.0049 -0.0361 0.2922 -0.3872 -0.1876 -0.0117 -0.0148 -0.0125 -0.1999 46 O23 2pz -0.1707 0.3870 0.7329 1.5415 0.8212 -0.0177 1.7465 -0.2290 -2.0971 47 O23 3d2- -0.0180 -0.0143 0.0039 0.0036 -0.0052 0.0202 -0.0002 -0.0055 0.0035 48 O23 3d1- -0.0127 0.0173 0.0067 0.0008 0.0012 -0.0029 0.0385 -0.0084 -0.0327 49 O23 3d0 -0.0324 0.0516 0.0154 0.0088 -0.0223 -0.0021 -0.0035 0.0016 0.0049 50 O23 3d1+ -0.0075 0.0122 -0.0441 -0.0187 -0.0069 -0.0005 0.0092 -0.0042 -0.0225 51 O23 3d2+ -0.0371 -0.0238 -0.0047 0.0017 -0.0038 0.0195 -0.0001 0.0109 -0.0016 52 N12 1s -0.4445 0.4657 -0.1646 -0.1021 -0.0610 0.1707 0.1830 -0.0487 -0.2011 53 N12 2px -0.3796 -0.2901 -0.3826 -0.0653 0.0560 -0.0385 -0.0099 -0.0078 0.0012 54 N12 2px 0.6180 0.6283 1.1574 0.2717 -0.1913 0.0403 -0.0392 0.0719 -0.0002 55 N12 2py 0.1813 0.1972 0.0209 -0.2035 -0.4964 0.1064 0.0626 0.0103 -0.1141 56 N12 2py -0.4144 -0.2561 -0.0802 0.4190 1.0305 -0.7068 -0.3946 0.0480 0.4708 57 N12 2pz -0.0771 0.1042 0.2624 0.2444 0.5070 0.0791 0.0593 -0.0128 -0.0255 58 N12 2pz 0.0739 -0.1861 -0.8299 -0.7493 -1.2315 -0.5338 -0.4160 0.1182 0.2045 59 N3 2py -0.2324 -0.1267 0.3635 -0.0212 -0.2887 0.0867 0.0277 0.0138 -0.0471 60 N3 2py 0.4084 0.2005 -1.0961 -0.0700 0.6743 -0.3954 -0.1360 -0.0419 0.2099 61 N45 1s -0.2657 0.3338 0.1990 0.0291 0.0359 0.1410 -0.1882 -0.0116 0.1914 62 N45 2px -0.4019 -0.3432 0.3184 0.0536 0.0935 -0.0306 0.0211 -0.0115 -0.0088 63 N45 2px 0.5864 0.7490 -0.9800 -0.1640 -0.3576 0.0253 0.0219 0.0729 0.0012 64 N45 2py 0.2155 0.2632 -0.0652 0.4751 -0.1704 0.0903 -0.0484 0.0233 0.0986 65 N45 2py -0.4367 -0.3982 0.1999 -0.9879 0.3561 -0.6321 0.3966 -0.0450 -0.4706 66 N45 2pz 0.0683 -0.0242 0.1603 0.5967 -0.1405 -0.0637 0.0784 -0.0037 -0.0360 67 N45 2pz -0.1375 0.0443 -0.6288 -1.4668 0.1868 0.4432 -0.4706 -0.0129 0.2334 68 N6 2py -0.3178 -0.0797 -0.2893 0.2358 -0.1761 0.0722 -0.0417 0.0227 0.0604 69 N6 2py 0.6284 0.0623 0.9135 -0.4383 0.5078 -0.3378 0.1790 -0.0882 -0.2454 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1175 2.3298 0.4653 0.9322 1.8317 3.6592 0.0627 0.0314 0.0628 0.0313 2px 2.0890 2.2001 0.0000 0.0000 1.5326 3.6209 0.6073 0.3493 0.5691 1.1738 2pz 2.2678 2.4467 0.0000 0.0000 1.6498 3.2782 1.2616 1.5746 1.1601 0.5893 3d0 1.9548 1.0518 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1187 1.2540 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0493 1.1161 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0900 2.1827 0.0000 0.0000 1.9084 3.2404 1.8318 -0.0145 1.7410 -0.0177 3d2- 1.0374 1.1079 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1286 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8681 14.9322 0.4653 0.9322 6.9450 13.8434 3.7634 1.9408 3.5330 1.7767 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17070587 0.00000000 -3.83823140 Total nuclear -0.00113384 0.00000000 1.78579106 Total 0.16957204 0.00000000 -2.05244034 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.66669102 0.00000000 0.95581167 -214.68800154 0.00000000 -454.42395578 Total nuclear 184.04612900 0.00000000 -0.00006862 184.03777158 0.00000000 456.90697283 Total -30.62056202 0.00000000 0.95574305 -30.65022995 0.00000000 2.48301705 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.88928764 0.00000000 1.43371750 119.85732187 0.00000000 -239.74660951 Total nuclear -136.42624321 0.00000000 -0.00010293 -136.43877933 0.00000000 272.86502254 Total -16.53695557 0.00000000 1.43361458 -16.58145747 0.00000000 33.11841303 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000053 0.00000059 0.00000112 VJTIP -0.00000054 -0.00000225 -0.00000279 VJTIM 0.00000429 0.00000076 0.00000505 ATVX -0.00001418 -0.00000401 -0.00001818 AIVX -0.00000768 -0.00000065 -0.00000833 VJAIP -0.00000359 0.00000172 -0.00000187 VJAIM -0.00000358 0.00000138 -0.00000220 BVATP 0.00000025 -0.00000017 0.00000008 BVATM -0.00000021 -0.00000097 -0.00000118 BJATP 0.00000362 -0.00000080 0.00000282 BJATM 0.00000257 -0.00000062 0.00000196 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001852 -0.00000500 -0.00002352 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7846 -4.5205 -3.2174 -3.2126 -2.9622 -2.9607 -1.5560 -1.5324 -0.9703 -0.8953 1 FE1 1s 0.0005 0.4305 -0.0005 -0.0004 0.0005 -0.0005 0.0178 0.0083 -0.0338 -0.0148 2 FE1 1s 0.0010 0.7577 -0.0005 -0.0004 0.0011 -0.0019 0.0373 0.0174 -0.0714 -0.0328 3 FE1 1s 0.0006 0.5167 -0.0022 -0.0016 -0.0001 0.0028 0.0262 0.0127 -0.0593 -0.0208 4 FE1 1s 0.0017 0.0259 0.0076 0.0035 0.0013 -0.0063 -0.0592 -0.0298 0.0667 -0.0066 5 FE1 1s -0.0073 -0.0155 0.0276 0.0233 -0.0009 0.0032 0.0088 0.0210 -0.0852 0.0685 6 FE1 1s 0.0000 0.0000 0.0031 0.0024 0.0001 -0.0016 0.0034 0.0024 0.0045 -0.0350 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1072 -0.0282 0.0021 -0.0045 -0.0009 -0.0068 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7088 -0.1867 0.0147 -0.0309 -0.0063 -0.0478 9 FE1 2px 0.0002 0.0002 0.0000 0.0000 -0.3840 -0.1005 0.0054 -0.0111 -0.0034 -0.0226 10 FE1 2px -0.0024 0.0002 0.0020 -0.0033 -0.0060 -0.0016 -0.0093 0.0198 0.0055 0.0388 11 FE1 2px 0.0007 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0042 -0.0058 -0.0010 -0.0026 12 FE1 2pz 0.0000 -0.0001 -0.0007 -0.0006 0.0279 -0.1063 -0.0048 -0.0022 0.0077 0.0009 13 FE1 2pz -0.0001 -0.0004 -0.0048 -0.0038 0.1846 -0.7038 -0.0330 -0.0155 0.0542 0.0061 14 FE1 2pz -0.0001 0.0004 -0.0028 -0.0022 0.1025 -0.3883 -0.0138 -0.0062 0.0234 -0.0033 15 FE1 2pz -0.0001 -0.0051 -0.0107 -0.0069 0.0007 -0.0023 0.0136 0.0063 -0.0075 0.0723 16 FE1 2pz 0.0009 0.0033 -0.0082 -0.0065 -0.0002 0.0027 -0.0057 -0.0066 0.0238 0.0419 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0005 0.0012 -0.0073 0.0000 0.1282 -0.0049 18 FE1 3d0 -0.0004 0.0023 0.0032 0.0022 0.0004 -0.0004 -0.0019 0.0005 0.0525 -0.0078 19 FE1 3d0 0.0016 0.0024 -0.0013 -0.0016 0.0019 -0.0066 0.0010 -0.0029 0.0163 -0.0884 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0062 -0.0123 -0.0128 -0.0400 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0049 -0.0099 -0.0055 -0.0197 22 FE1 3d1+ 0.0037 0.0000 -0.0008 0.0006 -0.0001 -0.0002 0.0017 -0.0044 -0.0023 -0.0260 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0004 0.0000 -0.0047 0.0096 0.0032 0.0205 24 FE1 3d2+ -0.0008 0.0000 0.0001 0.0000 0.0004 -0.0001 -0.0032 0.0075 0.0010 0.0101 25 FE1 3d2+ 0.0031 -0.0001 0.0008 -0.0023 -0.0007 0.0002 0.0002 -0.0017 -0.0010 -0.0115 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0012 -0.0024 -0.0005 -0.0002 -0.0002 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0018 -0.0002 0.0005 0.0001 0.0012 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 -0.0008 -0.0001 -0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0003 0.0004 0.0004 30 FE2 1s 0.4360 -0.0006 0.0010 0.0011 0.0002 -0.0006 0.0182 0.0088 -0.0474 0.0344 31 FE2 1s 0.7788 -0.0012 0.0015 0.0018 0.0000 -0.0003 0.0392 0.0192 -0.1039 0.0729 32 FE2 1s 0.5026 -0.0004 0.0034 0.0026 0.0012 -0.0041 0.0281 0.0138 -0.0827 0.0715 33 FE2 1s 0.0095 -0.0017 -0.0069 -0.0045 -0.0034 0.0114 -0.0896 -0.0433 0.1869 -0.0762 34 FE2 1s 0.0025 0.0077 -0.0304 -0.0242 0.0011 -0.0028 0.0065 -0.0134 0.0221 -0.0491 35 FE2 1s 0.0009 0.0005 -0.0029 -0.0025 0.0000 0.0007 -0.0010 -0.0015 0.0090 0.0185 36 FE2 2px 0.0000 0.0000 0.0678 -0.0900 0.0001 0.0001 0.0018 -0.0038 -0.0005 -0.0059 37 FE2 2px 0.0000 0.0000 0.4509 -0.5983 0.0010 0.0004 0.0127 -0.0269 -0.0035 -0.0424 38 FE2 2px 0.0007 0.0000 0.2297 -0.3050 0.0006 0.0002 0.0040 -0.0078 -0.0022 -0.0194 39 FE2 2px 0.0019 -0.0001 -0.0006 0.0024 -0.0001 -0.0002 -0.0109 0.0220 0.0033 0.0416 40 FE2 2px -0.0048 0.0001 -0.0012 -0.0001 -0.0003 -0.0001 -0.0063 0.0107 0.0098 0.0681 41 FE2 2pz -0.0003 0.0000 0.0898 0.0676 0.0004 -0.0014 0.0044 0.0021 -0.0071 -0.0035 42 FE2 2pz -0.0016 0.0003 0.5968 0.4498 0.0025 -0.0093 0.0313 0.0145 -0.0509 -0.0254 43 FE2 2pz -0.0019 0.0000 0.3070 0.2315 0.0013 -0.0047 0.0096 0.0046 -0.0087 -0.0285 44 FE2 2pz 0.0001 -0.0027 -0.0121 -0.0085 -0.0028 0.0095 -0.0360 -0.0184 0.0311 0.1392 45 FE2 2pz 0.0005 0.0020 -0.0085 -0.0070 0.0004 -0.0013 -0.0001 -0.0030 -0.0190 0.0822 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0003 0.0001 -0.0001 -0.0021 -0.0005 0.0307 0.0108 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0017 -0.0013 0.0044 -0.0030 -0.0017 0.0204 0.0045 48 FE2 3d0 -0.0073 -0.0017 -0.0046 0.0014 -0.0009 0.0028 0.0007 0.0050 -0.0154 0.0875 49 FE2 3d1+ 0.0074 -0.0001 -0.0010 0.0027 0.0000 0.0000 -0.0012 0.0074 -0.0010 0.0246 50 FE2 3d1+ 0.0044 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0015 0.0067 -0.0021 0.0003 51 FE2 3d1+ 0.0062 -0.0002 -0.0017 0.0027 0.0004 0.0001 0.0057 -0.0112 -0.0069 -0.0448 52 FE2 3d2+ 0.0070 -0.0001 0.0000 0.0011 0.0004 0.0001 0.0000 0.0040 -0.0054 -0.0083 53 FE2 3d2+ 0.0039 -0.0001 -0.0001 0.0006 0.0000 0.0000 -0.0002 0.0033 -0.0039 -0.0128 54 FE2 3d2+ 0.0014 0.0001 -0.0005 0.0012 -0.0005 -0.0002 0.0003 0.0014 0.0017 -0.0095 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0006 0.0002 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0001 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0016 57 FE2 4f2+ 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0007 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0004 -0.0001 59 H1 1s -0.0017 0.0001 -0.0003 -0.0002 0.0000 0.0002 -0.1007 0.0644 -0.1332 -0.1480 60 H1 1s -0.0025 -0.0008 0.0001 0.0013 0.0005 -0.0001 -0.0077 0.0139 -0.0483 -0.0483 61 H23 1s 0.0020 0.0001 0.0001 -0.0003 -0.0001 0.0002 -0.0711 -0.1434 -0.2253 0.1336 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 0.0000 -0.0008 0.0034 -0.0154 -0.0870 0.0157 63 O1 1s -0.0023 -0.0006 -0.0031 0.0007 0.0044 -0.0021 0.3779 -0.2173 -0.0125 -0.0534 64 O1 1s 0.0014 -0.0007 0.0063 -0.0008 -0.0045 0.0008 -0.4455 0.2627 0.0245 0.1052 65 O1 2px -0.0052 -0.0005 -0.0036 0.0002 0.0037 -0.0018 -0.0345 0.0358 -0.2885 -0.3208 66 O1 2px -0.0043 0.0006 -0.0034 -0.0016 0.0022 -0.0019 -0.0149 0.0151 -0.2333 -0.2726 67 O1 2px 0.0012 0.0019 0.0000 -0.0005 0.0002 0.0009 -0.0239 0.0026 -0.0224 -0.0712 68 O1 2pz -0.0107 0.0007 -0.0037 -0.0002 -0.0038 0.0010 -0.0127 0.0206 0.0103 0.1675 69 O1 2pz -0.0076 -0.0002 -0.0041 0.0004 -0.0033 0.0006 -0.0093 0.0136 0.0118 0.1321 70 O1 2pz -0.0018 0.0016 -0.0044 -0.0018 0.0013 -0.0026 -0.0056 0.0082 0.0387 -0.0402 71 O1 3d0 0.0002 0.0001 0.0001 -0.0004 -0.0003 -0.0005 0.0048 -0.0031 0.0061 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0015 -0.0004 0.0014 -0.0006 -0.0005 0.0003 0.0023 0.0012 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0153 0.0089 -0.0075 -0.0089 74 O23 1s 0.0009 -0.0013 -0.0013 -0.0035 -0.0018 -0.0069 0.3020 0.5354 -0.0083 0.0237 75 O23 1s 0.0000 -0.0011 0.0034 0.0084 0.0036 0.0043 -0.3495 -0.6347 0.0202 -0.0679 76 O23 2px -0.0011 0.0006 0.0012 0.0015 -0.0001 0.0028 0.0005 0.0282 0.2522 -0.0409 77 O23 2px 0.0001 -0.0005 0.0033 0.0006 -0.0014 0.0016 0.0000 0.0089 0.2002 -0.0538 78 O23 2px 0.0060 -0.0020 0.0019 -0.0016 0.0013 -0.0005 0.0158 0.0073 0.0083 -0.0860 79 O23 2py -0.0037 0.0011 0.0013 0.0039 0.0019 0.0053 0.0056 0.0420 0.4142 -0.2982 80 O23 2py -0.0014 -0.0007 0.0032 0.0038 0.0019 0.0035 0.0009 0.0172 0.3319 -0.2581 81 O23 2py -0.0015 -0.0035 0.0015 0.0009 0.0005 -0.0016 0.0251 0.0281 0.0178 -0.0452 82 O23 2pz 0.0065 0.0008 -0.0009 -0.0029 0.0022 0.0045 0.0120 -0.0140 -0.0394 0.0798 83 O23 2pz 0.0050 -0.0007 -0.0007 -0.0046 0.0023 0.0034 0.0081 -0.0074 -0.0233 0.0736 84 O23 2pz 0.0116 0.0028 -0.0060 -0.0092 0.0006 -0.0051 0.0097 -0.0207 0.0522 -0.2558 85 O23 3d2- 0.0004 0.0003 0.0009 0.0007 -0.0004 0.0014 -0.0105 -0.0186 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0006 -0.0005 -0.0020 0.0010 0.0018 0.0004 0.0008 -0.0030 0.0052 87 O23 3d0 0.0000 0.0002 -0.0006 0.0001 0.0006 -0.0006 0.0033 0.0066 0.0102 -0.0082 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0006 -0.0002 0.0009 0.0001 0.0001 -0.0019 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0009 -0.0010 0.0058 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0012 -0.0013 0.0072 0.0091 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0004 0.0015 0.0017 0.0024 -0.0162 -0.0223 92 N12 2px -0.0010 -0.0006 -0.0009 -0.0002 0.0018 0.0014 0.0043 -0.0036 -0.0106 -0.0376 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0036 0.0028 -0.0285 -0.0418 94 N12 2py 0.0008 -0.0006 -0.0012 -0.0019 0.0007 0.0015 0.0022 0.0029 -0.0146 -0.0551 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0008 0.0019 0.0032 0.0026 -0.0217 -0.0355 96 N12 2pz -0.0012 -0.0012 0.0009 0.0002 0.0001 0.0045 0.0007 0.0031 -0.0229 -0.0271 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0002 0.0029 0.0042 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0006 -0.0018 -0.0004 0.0087 0.0117 99 N3 2px -0.0003 -0.0015 0.0009 0.0003 -0.0005 0.0013 -0.0002 -0.0002 -0.0016 0.0140 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 0.0008 -0.0135 -0.0215 101 N3 2pz 0.0011 -0.0015 0.0001 0.0005 -0.0036 0.0018 0.0038 0.0004 -0.0164 -0.0260 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0039 0.0022 0.0224 -0.0312 103 N45 2px 0.0041 -0.0001 0.0008 0.0022 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15 FE1 2pz 0.0067 -0.0445 -0.0010 0.0415 -0.1890 -0.0469 0.1974 0.0691 -0.1243 -0.3370 16 FE1 2pz -0.0160 -0.0145 -0.0134 0.6177 0.7762 0.2564 -1.1677 -0.2589 2.5103 1.3926 17 FE1 3d0 -0.0361 0.0570 0.0084 -0.0008 -0.0204 -0.0052 0.0232 0.0043 -0.0191 -0.0277 18 FE1 3d0 -0.0087 0.0322 0.0046 0.0133 -0.0033 -0.0043 0.0106 0.0019 0.0082 -0.0169 19 FE1 3d0 -0.0225 0.0176 -0.0094 0.1116 0.1436 0.0755 0.0656 -0.0215 -0.0352 0.0952 20 FE1 3d1+ -0.6969 -0.0245 -0.0082 -0.0005 0.0034 -0.0090 -0.0065 -0.0194 0.0059 0.0066 21 FE1 3d1+ -0.2273 -0.0098 -0.0049 -0.0002 0.0032 -0.0175 -0.0061 0.0034 0.0036 0.0025 22 FE1 3d1+ 0.0308 0.0051 -0.0522 0.0107 0.0226 -0.0465 0.1039 -0.3678 -0.0341 0.0900 23 FE1 3d2+ 0.1639 -0.0103 -0.0132 -0.0006 -0.0037 0.0154 0.0061 -0.0013 -0.0048 -0.0026 24 FE1 3d2+ 0.0516 -0.0041 0.0028 -0.0015 -0.0063 0.0055 0.0006 -0.0103 -0.0020 -0.0115 25 FE1 3d2+ -0.0656 0.0055 -0.0445 0.0051 0.0425 0.0933 0.0076 0.2011 0.0001 0.1395 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0001 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0113 0.0011 -0.0014 0.0165 -0.0132 -0.0002 -0.0104 0.0009 0.0155 -0.0313 31 FE2 1s 0.0214 0.0015 -0.0031 0.0408 -0.0294 -0.0011 -0.0195 0.0024 0.0352 -0.0740 32 FE2 1s 0.0133 0.0072 -0.0021 0.0223 -0.0298 0.0019 -0.0380 0.0002 0.0351 -0.0584 33 FE2 1s 0.0009 -0.0502 0.0144 -0.2550 0.1512 0.0050 0.1186 -0.0123 -0.2770 0.4248 34 FE2 1s -0.0498 -0.0068 -0.0617 1.5739 1.5558 0.5668 -1.1253 -0.3215 2.5948 2.7874 35 FE2 1s -0.0057 -0.0040 -0.0042 -0.4980 0.2078 0.0180 1.2467 0.0962 3.8752 0.5321 36 FE2 2px 0.0013 -0.0003 0.0021 -0.0002 -0.0007 0.0035 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0094 -0.0025 0.0152 -0.0014 -0.0053 0.0258 -0.0009 -0.0004 -0.0023 -0.0009 38 FE2 2px -0.0100 0.0007 -0.0110 -0.0021 -0.0012 -0.0034 -0.0050 0.0115 -0.0006 -0.0002 39 FE2 2px -0.0133 0.0094 -0.0367 0.0372 0.0175 0.1252 0.0994 -0.2179 0.0083 -0.0096 40 FE2 2px 0.0867 -0.0070 0.0781 -0.0138 0.0840 -1.7498 -0.0100 -1.3274 -0.0028 0.0263 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0020 -0.0021 -0.0003 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz 0.0036 -0.0040 -0.0001 -0.0150 -0.0152 -0.0019 -0.0081 -0.0024 -0.0043 -0.0043 43 FE2 2pz 0.0013 0.0053 0.0006 0.0312 0.0005 -0.0019 0.0143 0.0009 0.0189 -0.0297 44 FE2 2pz -0.0001 -0.0473 -0.0049 -0.3494 -0.0974 0.0221 -0.2809 -0.0018 -0.1525 0.2655 45 FE2 2pz -0.0084 -0.0050 -0.0132 1.3754 1.3224 0.1548 0.8413 0.0237 1.8598 0.7536 46 FE2 3d0 0.0153 -0.7665 -0.0776 0.0191 0.0168 -0.0004 0.0186 -0.0002 0.0198 0.0068 47 FE2 3d0 0.0038 -0.2103 -0.0198 0.0005 -0.0028 0.0010 0.0134 -0.0025 0.0007 0.0048 48 FE2 3d0 0.0255 -0.0135 0.0295 -0.1461 -0.1001 -0.0753 0.0248 0.1122 -0.2183 -0.1076 49 FE2 3d1+ -0.1249 -0.2696 0.7848 0.0034 0.0030 -0.0179 0.0027 -0.0205 0.0047 -0.0003 50 FE2 3d1+ -0.0808 -0.0690 0.1507 -0.0004 -0.0018 0.0118 0.0010 -0.0052 -0.0005 -0.0027 51 FE2 3d1+ -0.0709 0.0137 -0.1251 -0.0180 0.0046 -0.2612 0.0369 -0.2428 -0.0382 -0.0048 52 FE2 3d2+ -0.0785 0.3674 0.4225 0.0001 -0.0018 0.0103 0.0001 -0.0050 -0.0018 0.0045 53 FE2 3d2+ -0.0485 0.0954 0.0741 -0.0031 -0.0052 0.0107 -0.0004 0.0069 -0.0035 -0.0049 54 FE2 3d2+ -0.0576 -0.0011 -0.0469 0.0290 0.0425 -0.1465 -0.0005 -0.1689 0.0347 0.0751 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0002 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0002 -0.0003 57 FE2 4f2+ -0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0005 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 -0.0001 -0.0006 -0.0001 0.0001 -0.0004 59 H1 1s 0.0526 -0.0123 0.0275 -0.0070 0.0192 -0.0033 0.0180 0.0103 -0.0205 0.0343 60 H1 1s 0.0731 -0.0071 0.0439 0.0385 -0.0540 -0.0689 -0.0417 0.0003 0.0846 -0.1570 61 H23 1s -0.0506 -0.0135 -0.0299 -0.0142 0.0312 0.0041 0.0320 -0.0048 -0.0352 0.0686 62 H23 1s -0.0720 -0.0001 -0.0448 0.0981 -0.0709 0.0373 -0.0077 -0.0024 0.1553 -0.3073 63 O1 1s 0.0621 -0.0062 0.0441 -0.0214 0.0461 -0.0308 0.0276 0.0262 -0.0266 0.0513 64 O1 1s -0.0719 0.0076 -0.0534 0.0731 -0.1496 0.1659 -0.0676 -0.1167 0.0960 -0.2009 65 O1 2px 0.1231 -0.0236 0.0712 0.0181 -0.0320 0.0487 -0.0064 -0.0450 0.0186 -0.0156 66 O1 2px 0.1066 -0.0248 0.0686 -0.0093 -0.0383 0.0999 -0.0328 -0.0833 0.0135 0.0060 67 O1 2px -0.0166 -0.0005 -0.0075 -0.1506 0.1853 0.3684 0.1551 -0.0619 -0.2886 0.5524 68 O1 2pz 0.1450 0.0390 0.1192 -0.0198 -0.0003 -0.0416 0.0315 -0.0448 -0.0075 0.0242 69 O1 2pz 0.0952 0.0365 0.1002 -0.0280 0.0080 -0.0576 0.0523 -0.0562 -0.0197 0.0508 70 O1 2pz 0.0199 0.0120 0.0514 0.2169 0.1546 -0.1693 -0.0946 -0.5061 0.2347 0.0247 71 O1 3d0 -0.0039 0.0007 -0.0021 -0.0007 0.0009 -0.0036 -0.0019 0.0019 0.0008 0.0003 72 O1 3d1+ -0.0022 0.0003 0.0020 0.0011 0.0011 0.0009 -0.0005 0.0012 0.0007 0.0002 73 O1 3d2+ 0.0040 -0.0010 0.0020 0.0012 -0.0024 0.0030 -0.0009 -0.0023 0.0007 -0.0010 74 O23 1s -0.0579 -0.0056 -0.0440 -0.0398 0.0757 0.0349 0.0575 -0.0184 -0.0466 0.1080 75 O23 1s 0.0669 0.0196 0.0537 0.1382 -0.2175 -0.1742 -0.1998 0.0927 0.2015 -0.3860 76 O23 2px 0.0268 0.0585 0.0248 -0.0140 0.0009 0.0849 0.0145 -0.0615 -0.0102 -0.0074 77 O23 2px 0.0144 0.0592 0.0186 0.0114 -0.0036 0.0471 0.0334 -0.0402 0.0002 -0.0524 78 O23 2px -0.1244 0.0206 -0.0841 0.2406 -0.0681 0.6109 0.2158 -0.2674 0.2082 -0.2614 79 O23 2py 0.1187 -0.0065 0.0720 -0.0238 0.0443 0.0127 0.0307 -0.0077 -0.0278 0.0539 80 O23 2py 0.1079 -0.0001 0.0687 0.0279 0.0368 0.0730 0.1110 -0.0498 -0.0207 0.0108 81 O23 2py 0.0543 0.0014 0.0312 0.2588 -0.3460 -0.0189 -0.0363 0.0578 0.3638 -1.2551 82 O23 2pz -0.1125 0.0629 -0.1042 -0.0423 -0.0090 0.0318 0.0593 0.0466 -0.0259 0.0457 83 O23 2pz -0.0707 0.0534 -0.0877 -0.0635 -0.0023 0.0362 0.0828 0.0548 -0.0457 0.0913 84 O23 2pz -0.0697 0.0336 -0.1033 0.3256 0.2023 0.5343 -0.2780 0.3369 0.3626 0.0451 85 O23 3d2- -0.0031 -0.0012 -0.0020 0.0017 -0.0028 -0.0040 -0.0026 0.0025 0.0010 -0.0019 86 O23 3d1- -0.0014 -0.0012 0.0017 -0.0018 -0.0020 -0.0002 -0.0005 0.0002 -0.0003 0.0000 87 O23 3d0 0.0036 0.0003 0.0022 -0.0012 0.0002 0.0039 -0.0025 -0.0025 0.0012 0.0013 88 O23 3d1+ -0.0008 -0.0003 0.0008 -0.0012 -0.0011 0.0011 0.0002 0.0027 -0.0007 -0.0003 89 O23 3d2+ 0.0023 0.0001 0.0007 -0.0011 0.0020 -0.0005 0.0013 0.0005 -0.0008 0.0002 90 N12 1s 0.0049 -0.0030 -0.0018 0.0082 -0.0293 0.0020 0.0254 -0.0040 -0.0123 -0.0356 91 N12 2px -0.0204 0.0065 0.0044 -0.0098 0.0205 -0.0189 0.0034 0.0623 -0.0083 0.0271 92 N12 2px -0.0440 0.0057 0.0176 0.0047 -0.0106 -0.0021 0.0627 -0.0092 -0.0520 -0.0119 93 N12 2py -0.0298 0.0121 0.0053 -0.0157 0.0281 0.0003 0.0256 -0.0388 -0.0180 0.0677 94 N12 2py -0.0680 0.0132 -0.0081 0.0147 0.0150 0.0256 0.1596 -0.1359 -0.1081 0.1355 95 N12 2pz -0.0272 0.0104 0.0045 -0.0049 0.0396 0.0091 -0.0689 -0.0254 0.0741 0.0953 96 N12 2pz -0.0424 0.0127 0.0145 -0.0119 0.0087 0.0023 -0.0240 -0.0801 0.0693 0.0867 97 N3 1s -0.0068 -0.0008 0.0012 0.0041 -0.0117 -0.0083 0.0065 0.0095 -0.0030 -0.0158 98 N3 2px -0.0147 -0.0010 0.0027 0.0067 0.0023 -0.0067 -0.0358 -0.0002 0.0326 0.0152 99 N3 2px -0.0473 -0.0005 0.0032 -0.0079 0.0283 0.0174 -0.0862 -0.1537 0.0939 0.0706 100 N3 2pz 0.0483 0.0043 -0.0050 -0.0100 0.0176 0.0143 0.0047 0.0080 0.0051 0.0503 101 N3 2pz 0.0807 0.0066 -0.0151 -0.0238 0.0016 0.0098 0.0475 0.0776 -0.0316 0.0557 102 N45 1s 0.0292 0.0011 0.0210 0.0446 -0.0026 0.0144 0.0079 0.0052 0.0252 -0.0403 103 N45 2px -0.0723 0.0021 -0.0600 -0.0142 0.0345 -0.0984 0.0212 -0.0337 -0.0084 0.0301 104 N45 2px -0.1007 0.0011 -0.1081 0.0328 0.0671 -0.1006 0.1151 -0.0293 0.0067 -0.0160 105 N45 2py -0.1277 -0.0037 -0.1022 -0.0278 0.0376 0.0481 0.0361 0.0442 -0.0426 0.1011 106 N45 2py -0.1161 -0.0038 -0.1044 0.0704 0.1007 0.1397 0.1634 0.1444 -0.0343 0.1708 107 N45 2pz 0.1044 0.0073 0.0854 0.0949 0.0412 -0.0015 0.0766 0.0185 0.1066 -0.0565 108 N45 2pz 0.1208 -0.0037 0.1269 0.0352 -0.0564 -0.0418 -0.0193 0.0751 0.1691 -0.2325 109 N6 1s -0.0310 0.0037 -0.0215 0.0233 0.0022 -0.0151 0.0039 0.0003 0.0147 -0.0196 110 N6 2px -0.1540 0.0157 -0.1188 0.0142 -0.0224 -0.0077 -0.0254 0.0186 0.0202 -0.0475 111 N6 2px -0.1722 0.0213 -0.1643 -0.0237 -0.0568 0.1045 -0.1012 0.0559 0.0284 -0.0544 112 N6 2pz -0.1096 0.0161 -0.0843 0.0506 0.0252 0.0037 0.0498 -0.0001 0.0577 -0.0370 113 N6 2pz -0.1134 0.0135 -0.1135 0.0332 -0.0035 0.0393 0.0533 0.0096 0.0881 -0.1128 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0776 -0.0561 -0.0416 -0.0324 -0.0239 -0.0170 -0.0020 0.0105 0.0153 0.0384 1 FE1 1s 0.0017 -0.0020 -0.0001 -0.0011 0.0056 -0.0075 0.0028 0.0186 0.0125 0.0027 2 FE1 1s 0.0035 -0.0043 0.0019 0.0007 0.0109 -0.0159 0.0025 0.0388 0.0058 0.0124 3 FE1 1s 0.0054 -0.0051 -0.0087 -0.0156 0.0174 -0.0176 0.0184 0.0531 0.1138 -0.0184 4 FE1 1s -0.1232 0.0025 0.3181 0.2260 0.3855 -0.1410 0.4434 0.2945 -2.2527 0.3610 5 FE1 1s -0.3627 0.8066 3.7288 0.2702 -3.1860 0.2548 -0.0397 -4.9380 0.1624 -2.6130 6 FE1 1s 0.0958 0.5072 1.7973 0.4624 -0.7265 0.1898 -0.4393 -1.8413 -0.5144 -0.6107 7 FE1 2px 0.0023 0.0005 0.0007 -0.0011 -0.0007 0.0024 -0.0016 0.0005 -0.0003 -0.0015 8 FE1 2px 0.0163 0.0035 0.0050 -0.0077 -0.0050 0.0171 -0.0113 0.0035 -0.0018 -0.0112 9 FE1 2px 0.0190 -0.0006 0.0053 -0.0165 0.0042 0.0045 0.0028 -0.0128 -0.0051 0.0041 10 FE1 2px -0.5005 -0.1887 -0.0668 0.3812 -0.0225 0.1856 -0.0804 0.0410 0.0154 -0.0074 11 FE1 2px 0.1136 1.1921 -0.1058 0.1606 -0.3890 0.5539 -0.4563 1.1192 0.0583 -0.9179 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0004 -0.0012 -0.0029 0.0038 0.0074 -0.0052 -0.0009 13 FE1 2pz -0.0048 -0.0056 -0.0007 -0.0028 -0.0085 -0.0208 0.0271 0.0541 -0.0380 -0.0061 14 FE1 2pz -0.0084 -0.0037 0.0041 0.0006 -0.0453 -0.0150 0.0180 -0.0136 0.0112 -0.0135 15 FE1 2pz 0.0849 -0.0032 -0.2756 -0.1667 0.3783 0.2236 -0.6353 0.4366 0.5210 0.2237 16 FE1 2pz -0.1171 -0.4727 -1.1705 -0.2335 1.3414 -0.3985 1.0824 3.5932 -0.0555 1.4732 17 FE1 3d0 0.0036 0.0017 0.0081 0.0029 0.0355 -0.0112 0.0651 0.0518 0.0739 0.0231 18 FE1 3d0 0.0024 0.0036 0.0236 0.0060 0.0245 -0.0106 0.0866 0.0141 -0.0014 -0.0206 19 FE1 3d0 0.0290 -0.0219 -0.3890 0.1273 -0.5008 -0.0094 -0.3886 -0.9809 0.2488 0.1064 20 FE1 3d1+ -0.0169 -0.0270 0.0050 0.0076 -0.0098 0.0664 -0.0056 -0.0092 -0.0053 0.0035 21 FE1 3d1+ 0.0135 0.0023 0.0025 -0.0028 -0.0170 0.0447 -0.0047 0.0036 0.0029 0.0012 22 FE1 3d1+ 0.1481 -0.0181 -0.0204 0.0854 0.2598 -0.1986 0.2169 -0.2973 -0.1575 0.2370 23 FE1 3d2+ 0.0121 0.0169 -0.0018 -0.0069 -0.0160 0.0385 0.0069 0.0266 0.0082 -0.0120 24 FE1 3d2+ -0.0180 -0.0234 0.0064 -0.0138 -0.0241 0.0296 -0.0114 0.0303 0.0194 -0.0168 25 FE1 3d2+ 0.3328 0.5308 -0.1396 0.3927 0.2327 -0.0555 0.2294 -0.1954 -0.2436 0.2106 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0009 0.0008 -0.0021 -0.0006 0.0005 0.0008 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0002 -0.0002 -0.0008 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0004 0.0002 -0.0015 0.0002 -0.0007 0.0004 0.0007 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0007 -0.0003 -0.0013 0.0002 30 FE2 1s -0.0009 -0.0021 0.0037 0.0037 -0.0343 0.0002 -0.0420 0.0183 0.0351 0.0975 31 FE2 1s -0.0003 -0.0060 0.0019 0.0058 -0.0790 0.0000 -0.0818 0.0363 0.0614 0.1993 32 FE2 1s -0.0089 -0.0001 0.0344 0.0189 -0.0793 0.0021 -0.1534 0.0642 0.1578 0.3230 33 FE2 1s -0.0316 -0.0492 -0.1637 -0.0330 -0.2683 -0.2736 1.6715 -0.4738 -2.0980 -2.4203 34 FE2 1s -0.0888 -0.7863 -3.3781 -0.3305 2.3084 -0.4132 -0.7520 5.5869 2.8018 4.1904 35 FE2 1s 0.1902 -0.4988 -1.9786 -0.4651 1.1670 -0.0123 0.3714 1.5418 0.1795 0.3199 36 FE2 2px 0.0017 0.0001 0.0007 -0.0040 -0.0028 0.0038 -0.0020 0.0040 0.0019 -0.0051 37 FE2 2px 0.0126 0.0009 0.0049 -0.0296 -0.0208 0.0282 -0.0149 0.0297 0.0142 -0.0374 38 FE2 2px 0.0063 0.0058 -0.0020 0.0049 -0.0161 0.0239 -0.0102 0.0218 0.0055 -0.0233 39 FE2 2px -0.3160 -0.3451 0.0428 -0.0424 0.3150 -0.4139 0.2440 -0.5138 -0.1161 0.5293 40 FE2 2px 1.0591 -0.3133 0.3900 -1.5242 -0.3745 -0.4786 -0.3058 0.1266 0.3116 -0.2997 41 FE2 2pz 0.0013 0.0005 -0.0014 -0.0011 0.0105 0.0025 -0.0008 -0.0022 0.0028 -0.0045 42 FE2 2pz 0.0096 0.0040 -0.0102 -0.0082 0.0772 0.0180 -0.0057 -0.0158 0.0208 -0.0330 43 FE2 2pz 0.0081 0.0021 -0.0017 0.0013 0.0135 0.0055 0.0151 -0.0467 -0.0197 -0.0245 44 FE2 2pz -0.1737 -0.0798 0.0558 -0.0018 -0.6564 -0.2076 -0.1385 1.1524 -0.0298 0.8306 45 FE2 2pz 0.2890 -0.5023 -2.7830 -0.6513 2.4820 0.2718 -0.7923 2.2039 0.8184 0.9700 46 FE2 3d0 -0.0058 0.0152 0.0719 0.0208 0.0102 -0.0020 0.0235 -0.0209 0.0265 -0.0017 47 FE2 3d0 0.0027 0.0077 0.0373 0.0189 0.0623 -0.0062 0.0504 0.0029 -0.0468 -0.0174 48 FE2 3d0 -0.0639 -0.1365 -0.4123 -0.4901 -0.6186 0.1963 -1.2137 1.0829 0.6243 0.5007 49 FE2 3d1+ -0.0022 0.0462 -0.0069 0.0098 0.0015 -0.0093 0.0058 -0.0059 -0.0045 0.0159 50 FE2 3d1+ -0.0327 0.0043 -0.0091 0.0098 -0.0023 0.0057 -0.0002 0.0017 0.0027 -0.0144 51 FE2 3d1+ 0.0344 -0.2788 0.1409 -0.2601 0.0752 -0.0737 -0.1145 0.0711 0.0736 -0.1403 52 FE2 3d2+ 0.0467 -0.0298 0.0100 -0.0122 -0.0004 -0.0075 -0.0071 0.0035 -0.0026 -0.0025 53 FE2 3d2+ -0.0135 -0.0286 0.0109 -0.0047 0.0003 0.0086 -0.0125 0.0123 0.0079 -0.0096 54 FE2 3d2+ 0.3776 0.2880 -0.1165 0.0698 -0.0451 -0.2025 0.1669 -0.2135 -0.0213 0.1924 55 FE2 4f0 -0.0008 0.0006 0.0018 0.0010 0.0002 -0.0003 0.0013 0.0000 -0.0014 -0.0008 56 FE2 4f1+ -0.0013 0.0006 0.0004 -0.0020 -0.0008 0.0007 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0011 -0.0011 0.0009 -0.0015 -0.0005 0.0005 0.0002 0.0001 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0014 0.0002 0.0000 -0.0001 0.0002 -0.0001 -0.0010 0.0005 59 H1 1s -0.0294 -0.0514 -0.0093 -0.0039 -0.0158 0.0168 0.0272 -0.0032 -0.0791 -0.0156 60 H1 1s 0.2822 0.2853 0.0308 -0.1340 -0.1184 -0.0969 0.0889 0.1273 -0.2707 -0.2314 61 H23 1s 0.0104 0.0366 -0.0326 -0.0055 -0.0536 -0.0446 0.0088 0.0263 -0.1252 -0.0649 62 H23 1s -0.2223 -0.2945 0.0707 0.1372 0.1001 0.0587 0.3404 -0.0454 -0.5166 -0.3798 63 O1 1s -0.0431 -0.0405 -0.0004 0.0266 0.0045 -0.0098 0.0537 -0.0253 -0.0350 -0.0076 64 O1 1s 0.0407 0.0358 0.0241 -0.0440 -0.0174 0.0442 -0.1389 0.0879 0.1133 0.0343 65 O1 2px 0.0776 0.1234 0.0151 0.0058 0.0426 -0.0526 0.0084 -0.0032 0.0713 -0.0643 66 O1 2px 0.0326 0.1352 0.0128 0.0252 0.0343 -0.0872 -0.0481 -0.0146 0.2035 -0.0526 67 O1 2px -1.4943 -1.6853 -0.1053 0.5666 -0.1296 0.3502 0.4016 -0.4034 -0.7688 0.8497 68 O1 2pz -0.0165 0.0170 0.0441 0.0778 0.0782 0.0323 -0.0151 0.0364 -0.0580 -0.0482 69 O1 2pz -0.0124 0.0185 0.0715 0.0984 0.1956 0.0420 -0.0102 0.0543 -0.1143 -0.0405 70 O1 2pz 0.2503 -0.3630 -0.3542 -0.5501 -0.6143 -0.7227 0.4974 -1.0637 0.5135 0.1330 71 O1 3d0 -0.0020 0.0013 -0.0002 0.0023 0.0015 -0.0029 0.0010 -0.0034 0.0015 0.0026 72 O1 3d1+ -0.0001 -0.0012 -0.0009 -0.0009 -0.0028 -0.0025 0.0048 -0.0063 -0.0006 -0.0061 73 O1 3d2+ 0.0016 0.0017 -0.0011 -0.0032 -0.0023 -0.0008 0.0002 0.0020 -0.0091 -0.0061 74 O23 1s 0.0191 0.0410 0.0074 -0.0253 -0.0418 -0.0136 0.0406 0.0270 -0.0470 -0.1090 75 O23 1s 0.0347 -0.0277 0.0298 0.0710 0.1176 0.0312 -0.0761 -0.0713 0.0931 0.4295 76 O23 2px -0.0828 0.0334 -0.0196 -0.0961 -0.1000 -0.0565 -0.1200 0.0964 -0.0167 -0.0582 77 O23 2px -0.1112 0.0383 -0.0146 -0.1374 -0.1319 -0.0964 -0.1561 0.1723 -0.0892 -0.1628 78 O23 2px -0.0965 -0.3090 -0.2391 1.4949 1.5807 0.3742 1.3584 -1.7888 -0.1283 1.2627 79 O23 2py 0.1087 0.0874 -0.0640 0.0405 -0.0813 -0.0662 -0.0338 0.0306 -0.1026 0.1180 80 O23 2py 0.0918 0.0978 -0.0696 0.0902 -0.0004 -0.1083 0.0396 0.0230 -0.3045 0.1293 81 O23 2py -1.1544 -1.4954 0.4663 -0.1313 1.0343 0.7540 -0.1104 -0.3604 1.2515 -0.7504 82 O23 2pz 0.0118 0.0117 0.1225 -0.0635 0.1520 -0.0284 0.0095 0.0255 -0.0766 -0.0610 83 O23 2pz 0.0104 0.0316 0.1794 -0.0828 0.3222 -0.0091 -0.0037 0.0702 -0.1408 -0.0625 84 O23 2pz -0.1358 0.1913 -1.1147 1.1656 -1.0648 0.1174 0.6029 -0.8322 0.5164 -0.6742 85 O23 3d2- -0.0028 -0.0045 -0.0025 0.0021 -0.0007 -0.0017 0.0027 -0.0010 -0.0148 -0.0053 86 O23 3d1- 0.0015 -0.0031 0.0030 0.0006 0.0056 -0.0020 -0.0094 0.0053 0.0000 0.0147 87 O23 3d0 0.0019 -0.0004 0.0023 -0.0017 -0.0006 0.0045 -0.0010 -0.0008 0.0037 -0.0011 88 O23 3d1+ -0.0032 0.0046 0.0007 -0.0034 0.0022 0.0058 -0.0014 0.0039 0.0012 0.0100 89 O23 3d2+ -0.0028 -0.0018 0.0016 -0.0008 0.0006 -0.0020 -0.0026 0.0010 0.0097 0.0027 90 N12 1s 0.0054 -0.0033 0.0039 0.0035 0.0145 -0.0016 -0.0017 0.0572 -0.0461 0.0111 91 N12 2px -0.0496 -0.0160 -0.0128 -0.0391 0.0313 -0.2341 0.0376 -0.1376 0.0596 0.0834 92 N12 2px -0.2782 -0.2308 -0.0740 -0.1239 0.0232 -0.6403 -0.0251 -0.3924 0.2531 0.2991 93 N12 2py 0.0170 -0.0001 -0.0271 0.0367 -0.0606 0.1634 0.1049 -0.0442 0.0756 0.0251 94 N12 2py 0.1400 0.1057 -0.2175 0.2131 -0.1143 0.4809 0.2823 -0.2111 0.1727 0.2628 95 N12 2pz -0.0304 -0.0176 0.0401 -0.0101 0.0123 -0.0273 -0.2233 -0.1963 -0.0674 -0.0931 96 N12 2pz -0.0771 -0.0519 0.1390 -0.0413 0.0843 -0.0605 -0.5924 -0.5203 -0.1513 -0.4232 97 N3 1s -0.0003 0.0010 0.0018 -0.0014 0.0109 -0.0086 0.0036 0.0197 -0.0242 0.0147 98 N3 2px 0.0119 0.0146 0.0131 0.0139 0.0073 0.0853 -0.0353 -0.0965 -0.0404 0.0855 99 N3 2px -0.0086 0.0208 0.0786 0.0907 0.0736 0.2238 0.0087 -0.3181 -0.1453 0.2774 100 N3 2pz 0.0146 0.0336 -0.0004 0.0027 -0.0337 0.0709 -0.0591 -0.0859 0.0109 -0.0290 101 N3 2pz 0.0705 0.1169 0.0243 0.0101 -0.0181 0.1941 -0.1091 -0.2175 0.0218 -0.0985 102 N45 1s 0.0006 -0.0134 -0.0027 -0.0029 -0.0755 -0.0032 -0.0078 0.0029 -0.0132 0.0209 103 N45 2px -0.1887 0.1534 -0.0302 0.2442 0.0576 -0.0428 -0.0227 0.0287 0.0301 -0.1012 104 N45 2px -0.7037 0.3282 -0.0831 0.6885 0.1457 -0.1013 -0.1636 0.0804 0.1112 -0.3757 105 N45 2py 0.1172 -0.1189 0.1144 0.0485 0.0763 -0.0114 0.0180 0.0126 0.0163 -0.1219 106 N45 2py 0.4585 -0.2833 0.2588 0.0549 0.0935 -0.0656 0.0265 -0.0916 0.0080 -0.3406 107 N45 2pz 0.0673 -0.0560 0.2405 0.1527 -0.2157 -0.0762 -0.0491 0.0424 0.0731 0.0468 108 N45 2pz 0.1162 -0.2216 0.6050 0.3846 -1.3938 -0.2240 -0.6186 0.5729 0.6009 0.2752 109 N6 1s -0.0024 0.0044 -0.0040 0.0100 -0.0278 -0.0110 0.0059 -0.0125 -0.0196 0.0325 110 N6 2px 0.0190 -0.0560 -0.0715 0.1607 -0.0374 -0.0443 -0.0450 0.0007 0.0027 0.0543 111 N6 2px 0.0530 -0.1428 -0.2016 0.5454 -0.0110 -0.2382 -0.0152 -0.0741 -0.0403 0.3612 112 N6 2pz -0.1086 0.0949 0.1240 -0.0778 -0.0751 0.0338 0.0543 -0.0305 -0.0075 0.0911 113 N6 2pz -0.3308 0.2463 0.3354 -0.3191 -0.4431 0.0732 0.0390 0.0026 0.0483 0.5214 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0514 0.0775 0.0911 0.1160 0.1275 0.1597 0.1646 0.1997 0.2074 0.2173 1 FE1 1s -0.0309 -0.0010 -0.0571 -0.0049 0.0840 -0.0290 0.0310 -0.0029 0.0109 -0.0088 2 FE1 1s -0.0590 -0.0023 -0.1099 0.0002 0.1661 -0.0322 0.0457 0.0078 0.0150 -0.0146 3 FE1 1s -0.1061 -0.0046 -0.2026 -0.0619 0.2752 -0.2118 0.1751 -0.0664 0.0631 -0.0414 4 FE1 1s 0.8663 0.5012 1.6758 1.3832 -0.2803 2.8748 -2.0040 0.1392 -0.1815 0.1234 5 FE1 1s -1.5474 3.9318 5.9855 5.1561 5.9363 -5.3085 4.4125 4.6031 2.3389 -1.9376 6 FE1 1s -0.1547 0.4581 0.5973 0.5427 0.3518 -0.3767 0.3711 0.3463 -0.0059 -0.0782 7 FE1 2px 0.0022 0.0044 -0.0026 0.0024 0.0011 -0.0092 -0.0123 -0.0039 -0.0066 -0.0007 8 FE1 2px 0.0156 0.0321 -0.0187 0.0178 0.0079 -0.0666 -0.0897 -0.0287 -0.0478 -0.0047 9 FE1 2px 0.0171 0.0317 -0.0290 0.0259 -0.0002 -0.0503 -0.0694 -0.0216 -0.0525 -0.0204 10 FE1 2px -0.2567 -0.7996 0.6186 -0.3715 0.1267 0.6325 0.9319 0.2345 0.8661 0.3356 11 FE1 2px -0.5703 0.3506 0.7603 -0.6336 0.3301 -0.4993 -0.7849 0.1443 -0.0783 -0.5722 12 FE1 2pz -0.0008 -0.0002 -0.0027 -0.0023 -0.0001 -0.0109 0.0094 0.0008 -0.0013 0.0003 13 FE1 2pz -0.0058 -0.0016 -0.0195 -0.0165 -0.0009 -0.0795 0.0685 0.0056 -0.0092 0.0023 14 FE1 2pz -0.0223 0.0149 0.0036 0.0110 0.0273 -0.0809 0.0686 0.0417 -0.0226 0.0003 15 FE1 2pz 0.2525 -0.5989 -0.2115 -0.8450 -1.7680 0.7748 -0.9471 -0.7686 0.4722 0.1375 16 FE1 2pz 0.7031 -1.3193 -1.7838 -1.5473 -1.3085 1.2342 -1.0982 -1.3756 -0.3266 0.3824 17 FE1 3d0 -0.0087 0.0178 0.0215 0.0271 0.0515 0.0394 -0.0195 -0.0819 0.0445 -0.0159 18 FE1 3d0 0.0097 0.0454 0.0714 0.0530 0.0473 0.0316 -0.0133 -0.1185 0.0526 -0.0167 19 FE1 3d0 -0.3925 -0.1135 -0.8833 -0.0290 0.4533 -0.2658 0.3995 2.9673 -1.8314 0.3163 20 FE1 3d1+ 0.0213 0.0014 -0.0002 -0.0066 0.0025 -0.0401 -0.0397 -0.0064 -0.0053 -0.0376 21 FE1 3d1+ 0.0225 0.0107 0.0033 -0.0283 0.0039 0.0081 0.0284 0.0059 0.0442 -0.0295 22 FE1 3d1+ -0.2763 -0.1118 -0.0233 0.1165 -0.0925 0.1779 0.0452 -0.0032 -0.1590 -0.2734 23 FE1 3d2+ 0.0092 0.0176 -0.0006 0.0004 -0.0015 0.0127 0.0275 0.0131 0.0460 -0.0002 24 FE1 3d2+ 0.0277 0.0123 -0.0017 0.0167 0.0030 -0.0243 -0.0018 0.0069 0.0386 0.0469 25 FE1 3d2+ -0.5538 -0.1764 0.0640 -0.1147 -0.0521 0.0374 -0.3364 0.0108 -0.6433 -0.1142 26 FE1 4f0 -0.0012 0.0010 -0.0001 0.0011 0.0018 0.0009 0.0004 0.0018 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0005 -0.0001 0.0005 -0.0012 0.0001 -0.0003 -0.0003 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0003 -0.0003 0.0002 0.0004 0.0008 0.0007 0.0012 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0005 0.0015 0.0016 -0.0014 -0.0008 0.0007 -0.0002 30 FE2 1s -0.0188 0.0212 0.0207 0.0296 0.0075 0.0153 -0.0056 -0.0178 -0.0097 0.0024 31 FE2 1s -0.0403 0.0421 0.0431 0.0668 0.0257 0.0455 -0.0242 -0.0432 -0.0112 0.0047 32 FE2 1s -0.0555 0.0767 0.0670 0.0730 -0.0230 -0.0158 0.0413 -0.0320 -0.0752 0.0104 33 FE2 1s 0.4322 -0.4010 -0.3538 0.0000 1.1618 1.6431 -1.4786 -0.9896 1.4976 -0.2627 34 FE2 1s 0.4748 -3.9202 -6.9070 -5.6086 -5.4924 3.6226 -3.1350 -4.0004 -2.7445 1.9588 35 FE2 1s 0.3581 -0.4692 -0.4355 -0.6023 -0.6763 0.2455 -0.2585 -0.5517 -0.0419 0.0990 36 FE2 2px 0.0012 -0.0100 -0.0020 0.0157 -0.0016 -0.0012 0.0004 -0.0030 -0.0032 -0.0027 37 FE2 2px 0.0090 -0.0738 -0.0149 0.1156 -0.0120 -0.0087 0.0031 -0.0225 -0.0235 -0.0202 38 FE2 2px -0.0113 -0.0545 -0.0118 0.0692 -0.0163 -0.0087 -0.0060 -0.0109 -0.0135 -0.0412 39 FE2 2px 0.2904 1.2587 -0.0366 -1.2798 0.2018 0.1645 0.0104 0.1710 0.1918 0.7572 40 FE2 2px 1.0008 0.0689 -0.3824 0.5147 -0.0612 0.5612 0.7885 -0.0248 -0.0502 -0.0737 41 FE2 2pz -0.0004 -0.0005 -0.0014 0.0034 0.0104 0.0084 -0.0066 0.0044 0.0045 -0.0029 42 FE2 2pz -0.0031 -0.0038 -0.0103 0.0254 0.0765 0.0620 -0.0491 0.0325 0.0333 -0.0215 43 FE2 2pz -0.0055 0.0321 0.0377 0.0569 0.0702 0.0294 -0.0124 0.0228 0.0040 -0.0122 44 FE2 2pz 0.1642 -0.5079 -0.4838 -0.8913 -1.3145 0.2189 -0.4031 -1.6356 0.4727 0.2256 45 FE2 2pz 0.4655 -1.3137 -1.8734 -1.7927 -1.8559 1.0002 -0.9356 -1.2309 -0.5552 0.4813 46 FE2 3d0 -0.0079 0.0229 0.0092 0.0205 0.0469 0.0159 0.0036 -0.0487 -0.0090 -0.0007 47 FE2 3d0 0.0217 0.0257 0.0219 0.0220 0.0127 0.0458 -0.0191 -0.0548 0.0017 -0.0029 48 FE2 3d0 -0.0368 -1.0495 -0.5276 -1.0095 -1.3091 -0.4598 -0.3658 0.5137 1.1550 -0.0953 49 FE2 3d1+ -0.0144 0.0120 0.0183 -0.0387 0.0173 0.0083 -0.0071 -0.0147 -0.0460 0.0298 50 FE2 3d1+ -0.0003 -0.0350 -0.0189 0.0378 -0.0055 0.0049 -0.0064 -0.0181 -0.0556 0.0089 51 FE2 3d1+ 0.3579 0.2061 0.0947 0.1834 0.0334 -0.3595 -0.0603 0.4128 1.3875 0.3788 52 FE2 3d2+ 0.0021 0.0212 0.0125 -0.0102 0.0006 -0.0304 -0.0203 0.0202 0.0852 -0.0235 53 FE2 3d2+ 0.0198 0.0091 -0.0061 0.0311 -0.0090 -0.0390 -0.0280 0.0181 0.0653 0.0311 54 FE2 3d2+ -0.1204 -0.3565 -0.2228 -0.0892 0.0434 0.8944 0.7019 -0.5032 -1.9767 0.4371 55 FE2 4f0 0.0007 0.0005 0.0008 0.0011 -0.0003 -0.0004 0.0008 0.0007 -0.0012 0.0004 56 FE2 4f1+ -0.0001 0.0002 -0.0010 0.0014 -0.0010 0.0000 0.0001 -0.0002 0.0001 -0.0037 57 FE2 4f2+ -0.0001 -0.0006 -0.0011 0.0011 -0.0008 0.0002 -0.0003 -0.0004 -0.0011 -0.0026 58 FE2 4f3+ 0.0002 0.0010 0.0007 0.0017 0.0018 0.0017 -0.0014 -0.0003 0.0012 -0.0005 59 H1 1s -0.0046 0.0020 -0.0042 -0.0267 -0.0928 -0.0291 0.0401 0.0401 -0.0077 -0.1549 60 H1 1s 0.0707 0.0064 0.0460 -0.2968 -0.8875 -0.2669 0.6223 0.2364 -0.2812 -2.1542 61 H23 1s 0.0665 -0.0301 0.0313 -0.0399 -0.1083 -0.0857 0.0318 0.0531 -0.0521 0.1791 62 H23 1s 0.4490 -0.1358 0.3464 -0.2761 -0.9172 -1.1281 0.4138 0.1887 -0.3404 2.2515 63 O1 1s 0.0102 0.0019 0.0245 -0.0467 -0.0786 -0.0161 0.0604 -0.0060 0.0160 -0.0194 64 O1 1s 0.0083 -0.0681 -0.1667 0.4842 0.4298 0.1142 -0.6207 -0.0706 -0.0144 0.1735 65 O1 2px 0.0505 0.0078 0.0480 -0.0384 0.0055 -0.0143 -0.0092 -0.0128 0.0505 0.2259 66 O1 2px 0.0817 -0.0168 0.0588 -0.1197 0.0947 -0.0354 -0.0169 0.0698 0.1822 0.7247 67 O1 2px -0.2531 -0.2177 -0.4431 0.5300 0.7278 0.4305 -1.0089 0.1372 0.6710 1.7917 68 O1 2pz -0.0558 -0.0094 0.0430 -0.0749 0.0828 -0.0825 -0.0157 0.0274 -0.0296 0.0013 69 O1 2pz -0.0988 -0.0075 0.1880 -0.1309 0.1750 -0.1887 -0.0406 0.0807 -0.0768 0.0216 70 O1 2pz 0.9968 1.0118 -2.9467 -0.4535 -0.7101 1.4677 0.2410 -0.5152 -1.7384 0.8511 71 O1 3d0 -0.0002 -0.0007 0.0012 -0.0019 0.0079 0.0150 -0.0033 -0.0030 -0.0060 0.0063 72 O1 3d1+ 0.0017 0.0072 -0.0136 -0.0053 0.0034 -0.0037 -0.0005 -0.0018 -0.0002 -0.0003 73 O1 3d2+ 0.0022 -0.0012 -0.0003 -0.0025 -0.0085 0.0015 -0.0018 0.0067 -0.0051 -0.0150 74 O23 1s 0.0643 -0.0040 0.0620 -0.0086 -0.1169 -0.0968 0.0238 -0.0654 -0.0476 0.0379 75 O23 1s -0.2500 0.0561 -0.1548 -0.0782 0.7484 1.0143 -0.2405 0.2950 0.3263 -0.3048 76 O23 2px 0.0673 0.0011 0.0347 -0.0119 0.1090 0.0348 -0.0298 -0.0314 -0.1823 0.0577 77 O23 2px 0.1879 0.0219 0.1617 -0.0831 0.1943 0.1313 -0.0067 -0.1328 -0.4326 0.1831 78 O23 2px -1.4382 -0.7374 -0.6465 0.7316 -1.3185 -0.8224 0.3774 -0.7865 -1.4717 1.4726 79 O23 2py -0.0180 0.0192 -0.0218 0.0148 0.0675 -0.0170 0.0067 0.0827 0.1510 0.1997 80 O23 2py 0.0707 0.1095 0.1070 0.0525 0.0875 -0.0904 0.0248 0.0604 0.4715 0.6611 81 O23 2py 0.7638 0.5165 0.7146 -0.6054 -0.8546 -1.7751 0.8738 -0.3060 0.7783 1.3247 82 O23 2pz 0.0639 0.0148 -0.1106 0.0737 0.0616 -0.0365 0.1423 0.0789 0.0007 -0.0203 83 O23 2pz 0.1656 0.1155 -0.1204 0.2204 0.0719 -0.0613 0.3061 0.2161 -0.0280 -0.0529 84 O23 2pz -1.7111 -2.3641 -1.5038 -1.8734 -0.1654 0.7452 -1.6045 -0.4389 -1.2491 0.4329 85 O23 3d2- 0.0075 -0.0034 0.0024 -0.0112 -0.0105 0.0025 0.0012 0.0182 0.0105 0.0159 86 O23 3d1- 0.0057 0.0132 0.0085 0.0022 -0.0110 0.0004 -0.0118 0.0036 -0.0002 -0.0017 87 O23 3d0 0.0000 0.0015 -0.0006 0.0100 0.0112 0.0120 -0.0170 -0.0031 0.0147 -0.0101 88 O23 3d1+ 0.0060 0.0006 0.0031 0.0081 -0.0071 0.0098 0.0068 0.0015 -0.0063 0.0020 89 O23 3d2+ 0.0002 0.0076 0.0046 -0.0091 0.0092 0.0042 0.0094 -0.0003 0.0179 -0.0093 90 N12 1s 0.0011 -0.0079 -0.0538 -0.0227 0.0345 -0.0494 -0.0240 -0.0280 -0.0187 0.0012 91 N12 2px 0.1292 -0.2007 0.1081 0.0467 -0.0016 -0.0570 -0.0736 0.0284 0.0089 -0.0466 92 N12 2px 0.5168 -0.9007 0.4213 0.1374 -0.0848 -0.0957 -0.3131 0.4882 0.2013 -0.1683 93 N12 2py 0.0990 0.0602 0.0644 -0.0085 -0.0618 0.0788 -0.0306 0.0764 -0.0633 0.0423 94 N12 2py 0.1895 0.0605 0.1355 -0.1748 -0.4798 0.9535 -0.0465 1.0006 -0.4796 0.1570 95 N12 2pz -0.1157 0.0545 -0.0018 0.0427 -0.1247 0.0508 -0.0036 -0.1630 0.0283 0.0744 96 N12 2pz -0.3104 0.1670 0.1598 0.0682 -0.8223 0.7986 0.0111 -1.5772 0.8459 0.2513 97 N3 1s -0.0039 -0.0171 -0.0279 -0.0062 0.0081 0.0238 0.0538 -0.0029 0.0162 0.0034 98 N3 2px 0.1514 -0.0853 -0.0317 -0.0443 0.0705 -0.0516 0.0128 -0.0526 0.0201 -0.0138 99 N3 2px 0.4596 -0.3876 0.0259 -0.2162 0.4433 -0.1662 0.5151 -0.5476 0.4672 -0.1776 100 N3 2pz 0.0763 -0.0043 0.0733 -0.0415 -0.0086 0.0031 -0.0504 -0.0899 0.0196 -0.0639 101 N3 2pz 0.2622 -0.0063 0.2826 -0.1250 -0.1535 -0.0751 -0.6591 -0.7288 0.0659 -0.1957 102 N45 1s 0.0107 0.0033 0.0292 0.0660 0.0000 -0.0111 0.0397 -0.0160 -0.0046 0.0149 103 N45 2px 0.1039 0.0513 -0.1323 0.0195 -0.0488 -0.0218 -0.0505 0.0516 0.0995 -0.0476 104 N45 2px 0.4636 0.4012 -0.5607 0.1745 -0.2058 -0.3589 -0.4695 0.5988 1.2361 -0.3684 105 N45 2py 0.0101 -0.0964 -0.0241 -0.1382 0.0110 0.0456 -0.0235 0.0382 0.0059 0.0242 106 N45 2py -0.1836 -0.4124 -0.0521 -0.9168 0.2355 0.4788 -0.1222 0.3535 -0.5098 0.0487 107 N45 2pz 0.0374 -0.0095 -0.0560 -0.0085 -0.0290 0.0519 -0.0115 0.0313 -0.0390 -0.0385 108 N45 2pz 0.1686 -0.7146 -0.7177 -0.2881 -0.7382 0.2071 -0.0524 0.0804 -0.1374 -0.0638 109 N6 1s -0.0200 0.0359 0.0294 -0.0277 0.0046 -0.0182 -0.0094 -0.0042 0.0018 -0.0126 110 N6 2px 0.0194 0.0665 0.0384 0.0107 0.0176 -0.0024 0.0247 -0.0179 -0.0416 0.0254 111 N6 2px 0.0526 0.5207 0.2144 -0.3050 0.0667 0.0451 0.1596 -0.3454 -0.4154 0.0206 112 N6 2pz -0.0964 -0.0393 -0.0165 -0.0187 -0.0294 -0.0197 -0.0472 0.0333 0.0314 0.0653 113 N6 2pz -0.4223 -0.1553 -0.1278 -0.5817 -0.3419 -0.2634 -0.3914 0.2436 0.5972 0.1556 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2672 0.2818 0.3125 0.3514 0.3811 0.3884 0.6529 0.7170 0.7910 0.8033 1 FE1 1s -0.0029 0.0027 0.0157 -0.0139 0.0896 0.0427 0.0326 -0.0051 0.0012 -0.0090 2 FE1 1s -0.0009 0.0001 0.0335 -0.0238 0.1616 0.0768 0.0981 -0.0153 -0.0117 -0.0084 3 FE1 1s -0.0311 0.0318 0.0470 -0.0675 0.4013 0.1910 -0.0104 0.0020 0.0713 -0.0776 4 FE1 1s 0.4245 -0.3526 0.0706 0.4438 -2.5548 -1.8543 0.3882 -0.0334 -1.0758 -0.1729 5 FE1 1s -2.2424 3.2102 0.9866 1.8266 -4.9084 12.1551 2.0141 -0.3647 4.1542 1.8136 6 FE1 1s -0.0664 0.1873 -0.2961 0.1750 -0.3962 0.7086 -0.0649 -0.0394 0.0267 -0.0306 7 FE1 2px 0.0008 -0.0010 0.0002 -0.0177 -0.0034 0.0036 0.0024 0.0034 -0.0121 0.0096 8 FE1 2px 0.0055 -0.0072 0.0018 -0.1296 -0.0252 0.0266 0.0175 0.0253 -0.0905 0.0721 9 FE1 2px 0.0314 -0.0037 0.0044 -0.1409 -0.0301 0.0193 -0.0086 -0.0151 0.0526 -0.0472 10 FE1 2px -1.0178 -0.6362 -0.1339 2.2448 0.5029 -0.3184 0.0938 0.3588 -0.1910 0.1827 11 FE1 2px 0.1091 0.4703 -0.0618 1.0370 0.2620 -0.5205 -0.1361 -0.3185 0.3717 -0.2903 12 FE1 2pz -0.0017 0.0010 -0.0029 0.0027 -0.0167 0.0028 0.0126 -0.0021 -0.0119 -0.0037 13 FE1 2pz -0.0125 0.0075 -0.0210 0.0194 -0.1222 0.0205 0.0937 -0.0156 -0.0893 -0.0276 14 FE1 2pz -0.0111 0.0075 -0.0368 0.0332 -0.1715 -0.0273 -0.0641 0.0114 0.0538 0.0700 15 FE1 2pz 0.0372 -0.0494 1.3787 -0.6474 3.2973 0.7348 0.5024 -0.0873 0.5081 -0.2336 16 FE1 2pz 0.3933 -0.6987 0.1123 -0.5123 1.2136 -2.7783 -0.5274 0.1563 -0.6290 -0.3918 17 FE1 3d0 -0.0059 0.0243 -0.0583 0.0250 -0.0615 0.0638 -0.1374 0.0228 0.1537 0.2645 18 FE1 3d0 0.0024 0.0228 -0.0898 -0.0001 0.0182 0.0284 0.1856 -0.0308 -0.2152 -0.3895 19 FE1 3d0 0.3576 -0.9074 -0.5523 -0.1472 -0.7448 -3.0637 -1.2509 0.2726 -1.0474 0.4172 20 FE1 3d1+ 0.0829 0.0035 0.0059 0.0090 -0.0058 0.0047 -0.0114 -0.0245 0.1084 -0.1326 21 FE1 3d1+ 0.0896 -0.0150 0.0012 0.0518 0.0191 -0.0152 0.0580 0.0838 -0.3668 0.3630 22 FE1 3d1+ -1.6064 1.0770 -0.0607 -2.3173 -0.2862 -0.1915 -0.1572 -0.4824 0.6191 -0.5346 23 FE1 3d2+ 0.0632 -0.0770 -0.0036 -0.0046 -0.0093 0.0003 0.0038 0.0486 -0.0279 0.0018 24 FE1 3d2+ 0.0964 -0.0940 0.0043 -0.0023 -0.0115 0.0368 -0.0307 -0.0986 0.1680 -0.0834 25 FE1 3d2+ -2.0949 2.1816 -0.0214 0.6183 0.3736 -0.5423 0.0231 -0.3030 -0.1765 -0.0064 26 FE1 4f0 0.0003 -0.0005 -0.0027 -0.0007 0.0023 -0.0007 -0.0035 0.0006 0.0019 0.0038 27 FE1 4f1+ -0.0003 0.0004 -0.0002 -0.0032 -0.0005 -0.0008 -0.0004 0.0007 0.0010 -0.0019 28 FE1 4f2+ -0.0001 0.0013 0.0001 0.0040 0.0011 -0.0004 0.0003 0.0005 -0.0007 0.0002 29 FE1 4f3+ 0.0010 -0.0007 0.0005 -0.0005 0.0034 0.0003 0.0004 -0.0001 -0.0005 -0.0011 30 FE2 1s 0.0076 0.0033 -0.0964 -0.0010 -0.0010 -0.0233 0.0098 0.0004 -0.0050 0.0034 31 FE2 1s 0.0150 0.0100 -0.2002 -0.0040 0.0013 -0.0590 0.0698 -0.0027 0.0259 0.0345 32 FE2 1s 0.0296 -0.0033 -0.3417 0.0041 -0.0198 -0.0431 -0.1819 0.0174 -0.1833 -0.1036 33 FE2 1s -0.1553 0.2924 2.5448 0.1511 -0.1877 1.0483 1.8347 -0.2653 1.1521 0.0743 34 FE2 1s 2.0039 -3.1973 -0.8636 -1.9246 4.8576 -12.1621 -2.4113 0.4454 -4.2266 -1.7629 35 FE2 1s 0.0929 -0.1859 0.0665 -0.1874 0.6193 -0.6810 -0.1495 0.0551 -0.0216 0.0132 36 FE2 2px -0.0107 -0.0105 -0.0009 0.0123 0.0031 -0.0010 -0.0014 -0.0184 -0.0034 0.0027 37 FE2 2px -0.0792 -0.0778 -0.0067 0.0918 0.0231 -0.0075 -0.0103 -0.1391 -0.0258 0.0201 38 FE2 2px -0.0560 -0.0401 -0.0011 0.0681 0.0133 -0.0062 0.0087 0.0902 0.0158 -0.0137 39 FE2 2px 0.8052 0.2925 0.0423 -1.9448 -0.4603 0.3317 -0.0912 -0.4277 0.1702 -0.1221 40 FE2 2px 0.8226 0.7457 0.0734 -0.6643 -0.1152 -0.0510 0.0800 0.6638 -0.0595 0.1115 41 FE2 2pz -0.0002 0.0028 -0.0113 0.0025 -0.0036 0.0160 -0.0228 0.0020 -0.0077 0.0002 42 FE2 2pz -0.0012 0.0207 -0.0836 0.0186 -0.0270 0.1194 -0.1720 0.0152 -0.0583 0.0017 43 FE2 2pz 0.0083 0.0132 -0.1478 0.0108 -0.0389 0.0123 0.0805 -0.0089 0.0017 -0.0283 44 FE2 2pz -0.0958 -0.1321 3.0184 -0.3903 1.5926 -0.3858 0.4682 -0.0707 0.3577 -0.2197 45 FE2 2pz 0.4948 -0.7897 -0.1425 -0.5219 1.5299 -2.9252 -0.1077 0.0758 -0.3409 -0.0309 46 FE2 3d0 0.0138 -0.0192 0.0706 -0.0202 0.1238 -0.0820 -0.1188 0.0296 0.2127 0.3034 47 FE2 3d0 0.0131 -0.0031 -0.0778 0.0020 -0.0072 0.0531 0.2248 -0.0575 -0.4597 -0.6582 48 FE2 3d0 -0.6921 0.7532 1.9299 0.0888 -0.3500 2.9838 0.5214 -0.0958 1.9732 1.2275 49 FE2 3d1+ 0.0085 -0.0473 0.0024 -0.0141 -0.0073 0.0332 -0.0174 -0.1719 -0.0311 0.1444 50 FE2 3d1+ -0.0289 -0.0392 0.0033 0.0432 -0.0022 0.0240 0.0595 0.5932 0.1167 -0.3407 51 FE2 3d1+ -0.1678 1.6708 -0.1123 -1.7858 -0.0808 -0.7414 -0.1692 -1.0055 -0.0070 0.2289 52 FE2 3d2+ -0.0394 -0.0128 -0.0161 -0.0116 0.0107 -0.0662 -0.0088 -0.0520 0.0217 -0.1892 53 FE2 3d2+ -0.0451 0.0033 0.0003 0.0066 -0.0057 0.0558 0.0307 0.2573 -0.0156 0.3872 54 FE2 3d2+ 1.6943 0.1508 0.2858 0.0269 -0.2512 0.8487 0.0365 -0.1239 -0.1902 -0.2464 55 FE2 4f0 0.0004 -0.0002 -0.0002 0.0003 -0.0038 -0.0034 0.0007 -0.0003 -0.0042 -0.0032 56 FE2 4f1+ -0.0002 -0.0018 0.0001 0.0024 0.0004 -0.0009 0.0001 0.0021 0.0006 -0.0010 57 FE2 4f2+ -0.0025 -0.0023 -0.0002 0.0017 0.0003 0.0001 0.0001 0.0016 -0.0001 0.0005 58 FE2 4f3+ -0.0001 0.0005 -0.0025 0.0000 -0.0003 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0493 0.0177 -0.0341 -0.0151 0.0042 -0.0222 0.0814 0.0683 0.0317 -0.1777 60 H1 1s 0.7714 0.6993 -0.9633 -0.0442 0.9544 0.1512 -0.3469 -0.0258 0.0107 0.2869 61 H23 1s -0.0526 -0.0277 -0.0724 -0.0064 0.0124 0.0547 0.1638 -0.1094 -0.2105 -0.0356 62 H23 1s -0.6326 -0.6638 -2.1820 -0.4376 1.8508 0.9015 -0.7034 0.1673 0.2333 0.0652 63 O1 1s 0.0424 0.0538 0.0145 0.0400 -0.0222 -0.0337 -0.0177 0.0133 0.0122 0.0004 64 O1 1s -0.5122 -0.8654 0.0596 -0.4592 -0.0828 0.1686 -0.0184 0.1543 0.0985 -0.2076 65 O1 2px -0.0500 -0.0636 0.1501 0.0163 -0.1707 -0.0777 0.0781 0.0380 0.0152 -0.0731 66 O1 2px -0.1178 -0.1079 0.4531 0.1539 -0.4647 -0.1625 0.0136 0.0593 0.1017 0.0266 67 O1 2px -1.2077 -1.8809 0.9580 -0.4358 -1.1057 0.1597 0.2770 0.0069 0.0673 0.0901 68 O1 2pz 0.0885 0.0212 0.1153 -0.1618 0.0611 0.0371 0.0227 0.0483 -0.0198 0.0357 69 O1 2pz 0.2432 0.0655 0.2537 -0.5160 0.1351 0.0229 0.0566 0.0304 0.0680 -0.0077 70 O1 2pz 2.2296 -1.5792 -0.7763 -0.6941 0.1808 -2.4714 -0.7921 0.6160 -1.8456 -0.4558 71 O1 3d0 -0.0033 0.0084 0.0026 0.0030 0.0063 0.0058 -0.0229 0.0017 0.0208 0.0444 72 O1 3d1+ 0.0000 0.0026 0.0111 -0.0094 0.0138 -0.0006 0.0113 0.0225 0.0003 0.0048 73 O1 3d2+ -0.0022 -0.0052 0.0038 -0.0062 -0.0098 -0.0036 0.0230 0.0157 0.0017 -0.0514 74 O23 1s -0.0485 -0.0598 0.0109 -0.0244 -0.0628 -0.0411 -0.0367 -0.0029 -0.0017 0.0274 75 O23 1s 0.5611 0.8812 0.2786 0.4456 0.1631 -0.1515 -0.0200 -0.1462 -0.2670 -0.0572 76 O23 2px -0.1169 -0.0068 -0.1626 -0.0567 0.1635 0.1160 -0.0670 -0.0750 -0.1020 0.1947 77 O23 2px -0.2513 0.1027 -0.4786 -0.1022 0.4834 0.2573 -0.0188 0.1367 0.1622 -0.3143 78 O23 2px -1.3591 -0.6135 -0.9726 -0.4804 0.7517 1.1842 -0.2282 -0.3061 -0.4235 -0.1168 79 O23 2py 0.0485 -0.0389 -0.2844 -0.0319 0.2913 0.1268 -0.1493 0.1215 0.1415 -0.1208 80 O23 2py 0.1476 -0.1085 -0.8629 -0.0280 0.8666 0.3391 -0.0358 -0.0145 -0.1008 -0.0505 81 O23 2py -0.4766 -1.7532 -2.0901 -0.7030 1.5421 0.5209 -0.4792 0.2639 0.1313 -0.1922 82 O23 2pz -0.0985 -0.0518 0.2183 0.1161 0.2179 0.0289 0.0346 -0.0522 0.0358 -0.0260 83 O23 2pz -0.2743 -0.1512 0.4847 0.3786 0.5541 -0.0484 0.1074 -0.0261 0.1656 -0.0132 84 O23 2pz -0.3933 -1.0355 -2.1894 -0.2578 1.5003 -7.6499 -1.8574 -0.2338 -3.0933 -1.3050 85 O23 3d2- 0.0095 0.0085 0.0060 0.0119 -0.0103 -0.0103 0.0378 -0.0140 -0.0418 -0.0482 86 O23 3d1- -0.0070 0.0134 -0.0172 -0.0078 -0.0280 0.0040 -0.0088 0.0361 -0.0293 0.0096 87 O23 3d0 0.0063 -0.0074 0.0014 -0.0030 0.0120 -0.0050 -0.0460 0.0109 0.0443 0.0464 88 O23 3d1+ 0.0107 -0.0101 -0.0074 0.0139 -0.0167 0.0155 -0.0102 -0.0134 0.0022 0.0125 89 O23 3d2+ 0.0142 0.0104 -0.0054 0.0083 0.0109 -0.0120 -0.0231 0.0288 0.0452 -0.0317 90 N12 1s 0.0123 0.0192 -0.0044 0.0493 -0.0071 -0.0155 0.0568 0.0112 -0.0954 0.0432 91 N12 2px 0.0773 -0.0681 -0.0169 0.0554 -0.0452 -0.0797 -0.2224 0.0276 0.1692 0.0000 92 N12 2px 1.0954 -1.2723 0.1078 -0.1235 0.1904 -0.2025 0.1956 0.2584 -0.6875 0.3616 93 N12 2py -0.0430 0.0548 -0.0314 0.0428 -0.0944 -0.1568 -0.4541 -0.0470 0.5537 -0.2237 94 N12 2py -1.0580 0.4280 0.1411 -0.2507 0.5492 -0.8817 0.2048 0.0524 -0.8186 0.2331 95 N12 2pz 0.0721 0.0163 -0.0257 0.0873 -0.0627 -0.0421 -0.2368 -0.0682 0.3319 -0.1817 96 N12 2pz 0.3861 -0.2642 -0.0482 0.4228 0.2861 0.7864 0.8009 0.0700 -0.6217 0.1400 97 N3 1s -0.0094 -0.0238 -0.0040 -0.0446 -0.0219 0.0015 0.0073 -0.0237 0.0455 -0.0470 98 N3 2px -0.0228 0.0371 0.0170 0.0168 0.0463 0.0745 0.1323 -0.0866 0.0987 -0.1599 99 N3 2px -0.6354 0.2850 -0.1337 0.0580 -0.1572 0.3419 0.1165 0.1261 -0.1505 0.2938 100 N3 2pz -0.0589 -0.0081 -0.0365 -0.0760 -0.0455 -0.0904 -0.1020 0.1662 -0.2399 0.2599 101 N3 2pz -0.2824 0.5951 -0.0154 -0.2850 0.1560 0.2523 0.3192 -0.3837 0.4367 -0.5773 102 N45 1s 0.0201 0.0413 0.0218 -0.0274 -0.0003 -0.0200 0.0710 -0.0931 0.0393 0.0313 103 N45 2px -0.0308 0.0303 0.0944 -0.0435 -0.0183 0.1318 -0.3106 0.0380 -0.1543 -0.0385 104 N45 2px -0.7556 0.0996 -0.2242 -0.2037 -0.2223 0.1705 0.3166 -0.7324 0.4509 0.4068 105 N45 2py 0.0217 0.0425 0.1792 0.0265 -0.0179 0.2696 -0.4990 0.5265 -0.2291 -0.2091 106 N45 2py 0.4166 -0.1591 -0.0900 0.2615 -0.5794 1.3364 0.6726 -0.5947 0.7607 0.4421 107 N45 2pz -0.0120 -0.0780 -0.1079 0.0020 -0.0193 -0.0314 0.2711 -0.3420 0.2004 0.1356 108 N45 2pz 0.0161 -0.0192 0.6116 0.3318 -0.1642 0.9701 -0.5969 0.7025 -0.0913 -0.0239 109 N6 1s -0.0238 -0.0370 0.0081 0.0249 0.0022 0.0028 0.0480 0.0811 0.0383 0.0032 110 N6 2px 0.0520 0.0152 -0.0937 -0.0241 -0.0101 -0.0873 0.3648 0.3976 0.2495 0.0230 111 N6 2px 0.2485 -0.5067 0.1226 -0.0648 0.2061 -0.3437 -0.4794 -0.7353 -0.5565 -0.2519 112 N6 2pz 0.0103 0.0887 -0.0513 -0.0284 -0.0061 -0.0378 0.1739 0.3010 0.1233 0.0652 113 N6 2pz -0.3235 0.3075 0.2338 -0.3445 -0.0863 0.1997 -0.4265 -0.6411 -0.1054 0.0632 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8472 0.9006 1.0042 1.1172 1.1535 1.1842 1.2075 1.2199 1.2453 1.2681 1 FE1 1s 0.0025 0.0018 -0.0018 -0.0014 0.0123 -0.0049 0.0032 -0.0369 0.0046 0.0030 2 FE1 1s -0.0529 -0.0240 -0.0106 -0.0047 0.0324 -0.0096 0.0102 -0.0906 0.0101 0.0114 3 FE1 1s 0.2682 0.1324 0.0234 0.0013 0.0337 -0.0189 -0.0017 -0.1005 0.0179 -0.0108 4 FE1 1s -1.3671 -1.0195 -0.1421 0.0481 -0.8972 -0.0275 -0.0446 1.0122 -0.0456 0.0588 5 FE1 1s 3.0364 3.3843 0.3545 0.0750 -1.3633 -0.1175 -0.4455 1.3482 -0.0487 -0.1653 6 FE1 1s -0.1154 -0.0537 0.0078 -0.0298 0.1375 -0.1469 0.0645 -0.2053 -0.0095 -0.0157 7 FE1 2px -0.0002 0.0120 0.0014 0.0021 0.0011 -0.0008 0.0050 0.0002 0.0016 0.0039 8 FE1 2px -0.0014 0.0903 0.0105 0.0161 0.0083 -0.0060 0.0381 0.0013 0.0120 0.0296 9 FE1 2px -0.0112 -0.0419 -0.0013 -0.0089 -0.0002 -0.0098 -0.0253 0.0037 -0.0009 -0.0260 10 FE1 2px 0.1397 -0.1315 -0.2300 0.2235 -0.1064 0.3149 -0.1271 -0.1663 0.0476 -0.0956 11 FE1 2px 0.0389 -0.4327 0.1390 -0.0588 0.0811 -0.2281 0.1701 0.2098 -0.1864 0.1988 12 FE1 2pz -0.0149 -0.0105 -0.0020 -0.0002 0.0001 0.0042 0.0008 0.0032 -0.0025 0.0018 13 FE1 2pz -0.1116 -0.0789 -0.0150 -0.0018 0.0013 0.0323 0.0059 0.0240 -0.0187 0.0138 14 FE1 2pz -0.0169 0.0208 0.0055 0.0018 -0.0132 -0.0072 -0.0082 0.0455 0.0043 -0.0116 15 FE1 2pz 0.8813 0.4926 0.0804 -0.0478 0.6826 -0.2103 0.1146 -1.3198 0.1565 -0.0134 16 FE1 2pz 0.2315 -0.1730 -0.0213 0.0320 0.1276 0.2112 0.0090 -0.1678 -0.0647 0.0442 17 FE1 3d0 -0.2510 -0.0070 -0.0001 0.0091 -0.0017 -0.0895 0.0326 -0.3131 0.0259 0.0190 18 FE1 3d0 0.4027 0.0176 -0.0007 -0.0098 -0.0956 0.1850 -0.0805 0.7758 -0.0660 -0.0418 19 FE1 3d0 -1.6095 -0.8715 -0.1323 0.0384 0.3130 0.3747 0.0850 -0.3476 -0.1775 0.1229 20 FE1 3d1+ -0.0599 0.0457 -0.3083 -0.0325 -0.0884 0.2649 -0.0142 -0.0814 -0.1460 0.0148 21 FE1 3d1+ 0.1161 0.0197 0.6322 0.0392 0.2014 -0.6041 -0.0041 0.1730 0.3270 -0.0830 22 FE1 3d1+ -0.1876 -0.3718 -0.7698 -0.2843 0.0269 -0.0584 0.2662 0.1239 0.0342 -0.4038 23 FE1 3d2+ -0.0280 0.1248 -0.4185 -0.2262 0.0608 -0.2114 0.0155 0.0642 0.1294 -0.1407 24 FE1 3d2+ 0.0579 -0.3211 0.8797 0.5100 -0.1347 0.4749 -0.0199 -0.1298 -0.3159 0.3974 25 FE1 3d2+ -0.1940 0.2872 -1.1832 -0.5664 0.0464 -0.2341 0.1458 0.0711 0.3793 -0.9459 26 FE1 4f0 -0.0041 -0.0014 -0.0003 0.0002 -0.0021 0.0011 -0.0004 0.0060 -0.0008 -0.0002 27 FE1 4f1+ -0.0011 0.0010 -0.0008 0.0015 0.0008 -0.0016 0.0003 0.0005 -0.0002 0.0002 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0012 -0.0007 0.0025 0.0017 -0.0006 -0.0014 0.0020 29 FE1 4f3+ 0.0005 -0.0003 0.0002 0.0000 0.0001 -0.0013 0.0004 -0.0026 0.0007 0.0000 30 FE2 1s -0.0163 -0.0132 -0.0036 0.0005 -0.0044 0.0137 -0.0034 0.0492 -0.0050 -0.0015 31 FE2 1s -0.0366 -0.0229 -0.0093 0.0011 -0.0115 0.0396 -0.0123 0.1442 -0.0075 -0.0070 32 FE2 1s -0.0632 -0.0823 -0.0092 0.0000 -0.0019 0.0180 0.0083 0.0436 -0.0388 0.0111 33 FE2 1s 1.0964 0.7219 0.1196 0.0158 -0.6150 -0.6254 -0.0088 -0.5640 0.3154 -0.0556 34 FE2 1s -2.9061 -3.2278 -0.3655 -0.0162 0.9148 0.0016 0.5026 -1.6139 -0.1052 0.2027 35 FE2 1s 0.1060 0.0305 -0.0019 0.0090 0.0791 0.2046 -0.0824 0.2619 0.0545 -0.0062 36 FE2 2px -0.0001 0.0062 -0.0052 0.0033 0.0000 0.0018 0.0060 0.0010 -0.0020 0.0058 37 FE2 2px -0.0004 0.0471 -0.0401 0.0251 -0.0001 0.0140 0.0466 0.0078 -0.0153 0.0446 38 FE2 2px 0.0008 -0.0333 0.0164 -0.0383 -0.0045 -0.0020 -0.0384 -0.0105 0.0209 -0.0313 39 FE2 2px -0.0775 0.0465 0.1557 0.4310 -0.0015 0.0588 -0.0540 -0.0619 0.1325 -0.1202 40 FE2 2px 0.1275 -0.2231 0.1544 -0.3124 0.0114 -0.0815 -0.1722 0.0396 -0.4741 0.0472 41 FE2 2pz -0.0091 -0.0040 -0.0004 0.0002 -0.0029 0.0000 -0.0003 0.0017 -0.0001 -0.0001 42 FE2 2pz -0.0690 -0.0302 -0.0027 0.0012 -0.0226 -0.0002 -0.0020 0.0130 -0.0005 -0.0012 43 FE2 2pz 0.0454 0.0046 -0.0004 -0.0006 -0.0029 0.0155 -0.0027 0.0633 -0.0129 0.0012 44 FE2 2pz 0.6646 0.3420 0.0626 0.0003 -0.0212 -0.5567 0.1239 -1.3297 0.2357 -0.0385 45 FE2 2pz -0.4584 -0.4659 -0.0515 0.0013 0.2032 0.1615 -0.0509 0.1110 0.1939 0.0016 46 FE2 3d0 -0.1879 -0.0007 -0.0093 0.0138 -0.1401 0.0223 -0.0132 0.1980 -0.0363 -0.0012 47 FE2 3d0 0.4067 -0.0162 0.0188 -0.0294 0.3169 -0.1087 0.0496 -0.6135 0.1027 0.0088 48 FE2 3d0 0.7409 1.2046 0.1329 0.0131 -0.1387 -0.1631 0.0087 -0.2580 -0.1206 -0.0465 49 FE2 3d1+ 0.1394 -0.2019 0.0404 -0.3794 -0.0904 0.1496 -0.0014 -0.0712 0.0698 -0.0945 50 FE2 3d1+ -0.2996 0.4148 -0.0618 0.9112 0.2107 -0.3504 -0.0137 0.1716 -0.2042 0.2388 51 FE2 3d1+ 0.2701 -0.7224 -0.2729 -0.3036 -0.0513 0.1020 0.5802 0.0483 0.3039 -0.4675 52 FE2 3d2+ -0.2272 0.3130 0.2220 -0.2244 -0.0448 0.0442 -0.1013 -0.0442 0.0359 -0.0295 53 FE2 3d2+ 0.5211 -0.7914 -0.5096 0.5298 0.1132 -0.1134 0.2519 0.1183 -0.1320 0.0845 54 FE2 3d2+ -0.5494 1.4437 0.4962 -0.1173 -0.0743 0.0508 -0.8425 -0.2452 -0.1101 0.0377 55 FE2 4f0 0.0004 -0.0018 -0.0004 0.0003 -0.0016 0.0018 -0.0001 0.0075 -0.0008 -0.0003 56 FE2 4f1+ -0.0004 -0.0005 -0.0019 -0.0027 -0.0007 0.0016 0.0012 -0.0004 -0.0022 -0.0020 57 FE2 4f2+ 0.0006 -0.0018 0.0010 -0.0027 0.0002 -0.0016 -0.0027 -0.0001 -0.0006 -0.0014 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0042 0.0003 0.0003 59 H1 1s 0.0010 -0.1314 -0.1019 0.4181 -0.7977 0.1028 -0.2481 -0.2851 0.5223 -0.4804 60 H1 1s 0.0847 -0.0624 0.3515 -1.0699 1.5375 -0.4029 0.5188 0.6252 -1.1279 1.1141 61 H23 1s 0.0911 0.0889 0.0625 -0.2755 -1.1589 -0.8639 0.2859 0.3023 -0.4867 0.5270 62 H23 1s -0.1931 0.1854 -0.3007 0.8258 2.0279 1.8847 -0.5300 -0.8171 0.8831 -1.1261 63 O1 1s -0.0072 -0.0142 -0.0284 0.1405 -0.0129 0.0498 -0.0027 -0.0277 0.0071 -0.0067 64 O1 1s 0.0834 -0.1035 -0.0025 0.0919 -0.2170 -0.0214 -0.0460 -0.0867 0.2288 -0.0927 65 O1 2px -0.0289 0.0153 -0.0558 -0.0006 0.2753 0.0075 0.0296 0.0914 -0.2618 0.1415 66 O1 2px -0.0562 -0.0201 -0.0655 0.3788 -0.2523 0.1672 0.0223 -0.1068 0.1101 -0.0224 67 O1 2px -0.0897 0.0742 -0.2435 0.9736 -0.9112 0.4321 -0.2445 -0.5264 0.7805 -0.6510 68 O1 2pz 0.0138 -0.0034 -0.0951 0.0804 0.0218 -0.0713 0.0437 0.1386 0.0241 0.0704 69 O1 2pz 0.1382 0.1227 0.0426 0.1203 0.1393 -0.2351 -0.0214 -0.1522 0.0359 -0.1363 70 O1 2pz -1.4551 -0.6802 0.4996 0.1126 0.2236 0.2358 -0.2380 -0.5071 -0.1066 0.6441 71 O1 3d0 -0.0031 -0.0188 0.0240 0.0020 0.0458 -0.0141 0.0207 0.0109 -0.0582 0.0587 72 O1 3d1+ 0.0197 0.0156 -0.0144 0.0492 0.0368 -0.0789 0.0142 -0.0049 0.0255 -0.0048 73 O1 3d2+ 0.0055 -0.0166 -0.0265 0.0787 -0.1079 0.0195 -0.0446 -0.0375 0.0591 -0.0641 74 O23 1s -0.0149 0.0025 0.0295 -0.1364 0.0025 -0.0726 0.0008 0.0226 0.0104 -0.0012 75 O23 1s 0.2311 0.1624 0.0047 -0.0392 -0.3543 -0.2079 0.0675 0.0208 -0.2456 0.1082 76 O23 2px 0.1074 -0.0632 0.1371 0.0791 -0.1772 -0.1995 -0.0352 0.0331 -0.0216 0.0015 77 O23 2px -0.0525 0.0205 -0.1789 0.0583 0.1288 0.2359 0.0016 -0.0455 -0.1165 0.0930 78 O23 2px -0.4035 1.4484 -0.6600 0.3342 0.4687 0.7670 -0.3851 -0.4835 0.7957 -1.1106 79 O23 2py -0.1099 0.1029 -0.1476 0.0132 -0.3428 -0.2319 0.0493 0.0584 -0.2121 0.1495 80 O23 2py 0.2066 -0.0274 0.0241 0.3643 0.2295 0.3947 0.0606 -0.1098 0.0250 -0.0197 81 O23 2py 0.3318 -0.7856 0.1258 0.7484 1.0273 0.9477 -0.1213 -0.2275 0.4525 -0.1752 82 O23 2pz -0.0363 -0.0023 0.0831 -0.0819 -0.0821 0.1229 -0.0613 0.1480 -0.1068 -0.0263 83 O23 2pz 0.3258 0.1698 0.0112 -0.1135 0.0234 0.1562 0.0191 -0.5057 0.1651 0.0651 84 O23 2pz -2.7491 -3.2950 -0.9576 -0.1779 0.7015 -0.1510 0.7757 -0.4238 -0.1719 -0.4005 85 O23 3d2- 0.0116 0.0386 -0.0178 -0.0548 -0.1354 -0.1072 0.0362 0.0454 -0.0581 0.0591 86 O23 3d1- -0.0373 0.0094 0.0257 0.0573 0.0100 -0.0384 -0.0001 0.0740 0.0029 0.0090 87 O23 3d0 -0.0519 0.0279 -0.0203 -0.0050 0.0524 0.0443 -0.0177 -0.0525 0.0522 -0.0563 88 O23 3d1+ 0.0049 -0.0311 -0.0828 -0.0004 0.0050 -0.0238 0.0092 0.0474 0.0067 -0.0102 89 O23 3d2+ -0.0621 0.0537 -0.0730 0.0240 0.0811 0.0537 -0.0361 -0.0209 0.0123 -0.0397 90 N12 1s -0.0704 -0.0046 -0.0104 -0.0005 -0.0005 0.0121 -0.0010 -0.0007 0.0025 -0.0088 91 N12 2px 0.2766 0.0792 0.1729 0.0669 0.0936 -0.2798 -0.2418 -0.0442 0.0565 -0.2273 92 N12 2px -0.3639 -0.1113 0.2198 0.0705 0.1214 0.1063 0.1237 -0.0962 -0.0854 0.3669 93 N12 2py 0.4526 0.0728 -0.0726 -0.1015 0.0223 -0.0885 0.2502 -0.1308 -0.0041 0.2331 94 N12 2py -0.8010 -0.2925 -0.4061 -0.1037 0.2222 0.0478 -0.0528 -0.1522 0.1998 -0.4709 95 N12 2pz 0.2654 0.0266 0.1120 0.0117 -0.0803 -0.0542 -0.1338 0.3011 0.0524 -0.0968 96 N12 2pz -0.4084 -0.0611 0.0306 0.0201 -0.0354 -0.1138 0.0186 -0.1575 0.0909 0.0583 97 N3 1s -0.0400 -0.0650 0.0032 -0.0025 0.0082 -0.0175 0.0042 0.0131 0.0009 0.0058 98 N3 2px -0.1727 -0.2426 -0.0960 -0.0128 -0.0951 0.2220 0.0834 0.0595 -0.2205 0.2603 99 N3 2px 0.3507 0.3852 -0.1083 -0.0713 -0.0340 -0.2791 -0.0590 0.1192 0.3129 -0.3636 100 N3 2pz 0.2759 0.3919 -0.0678 0.0675 -0.1714 0.3826 0.0064 -0.0995 -0.2000 0.1378 101 N3 2pz -0.4313 -0.7050 -0.0867 -0.1308 0.1198 -0.4351 0.1152 0.2101 0.1297 -0.1338 102 N45 1s 0.0201 0.0495 -0.0071 0.0181 0.0026 -0.0007 0.0013 -0.0020 0.0188 -0.0001 103 N45 2px -0.0197 -0.1823 -0.0127 -0.0715 0.0242 -0.0731 -0.7316 0.1608 -0.7496 -0.5484 104 N45 2px 0.2998 0.0090 -0.0691 -0.0509 -0.0345 0.1427 0.8016 0.0358 0.7842 0.4552 105 N45 2py -0.1521 -0.1372 0.1749 -0.2108 -0.0856 0.3039 0.5567 0.3991 0.3273 -0.1400 106 N45 2py 0.1593 0.9637 0.1409 0.1202 -0.0045 -0.0512 -0.7061 -0.2095 -0.1825 0.1054 107 N45 2pz 0.0437 0.2501 0.0113 0.2196 0.0421 0.2516 0.2457 0.6898 0.0583 -0.4703 108 N45 2pz -0.1494 -0.0339 0.0615 -0.0944 0.0469 -0.2785 -0.2168 -0.7077 -0.3457 0.5302 109 N6 1s 0.0170 -0.0102 0.0112 -0.0171 -0.0007 -0.0001 -0.0083 0.0005 -0.0095 -0.0004 110 N6 2px 0.0832 -0.0222 0.1721 -0.2186 -0.0390 -0.0067 0.2696 -0.1713 -0.2685 -0.3472 111 N6 2px -0.2803 0.0465 -0.0067 0.0763 -0.0205 0.0670 -0.2265 -0.0606 0.3814 0.3081 112 N6 2pz 0.0702 -0.0611 -0.0035 -0.2132 -0.0045 0.1141 -0.5305 0.2100 0.3122 0.3908 113 N6 2pz -0.0784 -0.0070 -0.0653 0.0859 0.0039 -0.0573 0.5540 -0.2863 -0.1572 -0.4653 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2798 1.3007 1.3239 1.3300 1.3894 1.4185 1.4439 1.4619 1.6390 2.1579 1 FE1 1s -0.0432 0.0079 0.0037 -0.0030 -0.0070 -0.0004 -0.0061 -0.0030 0.0223 0.0428 2 FE1 1s -0.1080 0.0162 -0.0079 0.0079 -0.0264 -0.0012 -0.0404 -0.0244 0.0105 0.1702 3 FE1 1s -0.1128 0.0377 0.0922 -0.0825 0.0236 -0.0005 0.1196 0.0819 0.3019 -0.1487 4 FE1 1s 0.4006 -0.1758 -0.5219 0.4484 -0.0527 0.0486 -0.6121 -0.4250 -1.9842 0.3701 5 FE1 1s 2.7878 -0.5547 -0.0687 0.2583 0.7328 -0.1591 4.0275 2.5654 0.6614 3.2008 6 FE1 1s 0.2272 -0.0623 -0.2062 0.1756 0.0734 -0.0136 0.1604 0.0951 0.1073 0.3445 7 FE1 2px 0.0021 -0.0002 -0.0073 -0.0053 0.0079 0.0376 0.0034 -0.0093 0.0017 0.0018 8 FE1 2px 0.0159 -0.0017 -0.0557 -0.0404 0.0604 0.2887 0.0261 -0.0713 0.0135 0.0146 9 FE1 2px -0.0146 -0.0197 0.0692 0.0473 -0.0379 -0.2519 0.0001 0.0235 -0.0129 -0.0185 10 FE1 2px 0.0864 0.1484 -0.3536 -0.1967 -0.0568 0.7449 -0.5654 0.8758 0.0327 0.0740 11 FE1 2px -0.0685 0.4047 0.1590 0.1368 -0.2342 0.0920 0.1103 -0.1952 -0.0133 0.0117 12 FE1 2pz -0.0002 0.0001 0.0027 -0.0023 -0.0037 0.0001 0.0134 0.0074 0.0181 0.0241 13 FE1 2pz -0.0022 0.0010 0.0209 -0.0181 -0.0284 0.0012 0.1030 0.0568 0.1405 0.1904 14 FE1 2pz 0.0742 -0.0177 -0.0349 0.0309 0.0278 0.0004 -0.0545 -0.0313 -0.2077 -0.1993 15 FE1 2pz -1.1621 0.2753 0.3260 -0.3098 -0.0081 0.0004 0.1983 0.1653 1.2837 -0.6564 16 FE1 2pz -0.5172 0.1802 0.5234 -0.4681 -0.2093 0.0359 -0.7853 -0.4801 -0.2180 -1.0285 17 FE1 3d0 -0.2977 0.0662 0.0744 -0.0662 -0.0413 -0.0023 -0.1915 -0.1104 0.0873 -0.0359 18 FE1 3d0 0.7440 -0.1676 -0.1784 0.1623 0.0987 0.0013 0.5009 0.2910 -0.1809 0.1800 19 FE1 3d0 -0.6444 0.2160 0.6479 -0.5808 -0.3231 0.0836 -0.7196 -0.4739 -1.1659 0.0264 20 FE1 3d1+ 0.0158 0.2153 -0.1411 -0.0771 0.2478 0.0376 -0.0069 -0.0426 0.0042 0.0026 21 FE1 3d1+ -0.0483 -0.5415 0.4211 0.2810 -0.4973 -0.4375 0.0598 0.0491 -0.0183 -0.0152 22 FE1 3d1+ 0.0901 0.6456 0.2068 -0.0305 0.3884 -0.1004 0.2770 -0.6291 -0.0136 -0.0404 23 FE1 3d2+ 0.0186 -0.0452 0.0319 -0.0542 -0.1523 -0.0172 0.0325 -0.0321 -0.0031 0.0002 24 FE1 3d2+ -0.0379 0.1537 -0.1083 0.0983 0.3183 0.2858 -0.1168 0.1289 0.0128 0.0043 25 FE1 3d2+ 0.2022 0.6364 0.3887 0.2623 -0.1412 -0.2766 -0.2121 0.3218 -0.0097 0.0077 26 FE1 4f0 0.0047 -0.0006 -0.0004 0.0001 0.0006 0.0003 0.0118 0.0068 0.0081 0.0094 27 FE1 4f1+ -0.0005 0.0003 0.0026 0.0042 -0.0032 -0.0119 -0.0022 0.0051 -0.0003 -0.0010 28 FE1 4f2+ 0.0000 0.0000 0.0018 0.0032 0.0022 0.0135 -0.0041 0.0053 0.0007 0.0008 29 FE1 4f3+ -0.0049 0.0005 0.0004 -0.0009 0.0013 0.0003 0.0075 0.0047 0.0067 0.0061 30 FE2 1s 0.0381 -0.0097 -0.0147 0.0129 -0.0022 -0.0019 -0.0039 -0.0052 0.0318 0.1693 31 FE2 1s 0.0883 -0.0252 -0.0451 0.0389 -0.0018 -0.0030 0.0061 -0.0048 0.0620 0.6634 32 FE2 1s 0.1465 -0.0241 -0.0045 0.0081 -0.0277 -0.0158 -0.0987 -0.0636 0.2021 -0.5116 33 FE2 1s -0.8755 0.1241 -0.2077 0.1598 0.2960 0.0737 0.5565 0.3988 -1.2785 0.0024 34 FE2 1s -2.6054 0.5976 0.4362 -0.5651 -0.8082 0.1439 -3.9848 -2.5415 -0.4714 -3.6836 35 FE2 1s -0.2808 0.0552 0.1215 -0.1074 -0.0511 0.0108 -0.1777 -0.1033 0.0505 -0.2344 36 FE2 2px -0.0009 -0.0044 -0.0059 -0.0066 0.0050 0.0416 0.0046 -0.0118 0.0022 -0.0107 37 FE2 2px -0.0067 -0.0340 -0.0458 -0.0513 0.0391 0.3239 0.0365 -0.0923 0.0170 -0.0861 38 FE2 2px 0.0095 0.0440 0.0517 0.0642 -0.0387 -0.3006 -0.0665 0.1405 -0.0170 0.1082 39 FE2 2px 0.0347 -0.1673 -0.0739 -0.1589 0.1043 0.1628 0.6564 -1.0983 0.0048 -0.1050 40 FE2 2px -0.1369 -0.0813 0.0413 0.1090 0.1325 0.1805 -0.0710 0.0660 0.0100 -0.0361 41 FE2 2pz -0.0002 -0.0001 0.0006 -0.0008 0.0022 0.0013 0.0170 0.0108 -0.0222 -0.1144 42 FE2 2pz -0.0015 -0.0004 0.0045 -0.0060 0.0174 0.0104 0.1327 0.0846 -0.1749 -0.9178 43 FE2 2pz 0.0898 -0.0177 -0.0201 0.0216 -0.0154 -0.0153 -0.1027 -0.0693 0.2583 1.1574 44 FE2 2pz -1.3964 0.2912 0.1587 -0.1921 0.1211 0.0833 0.1154 0.1246 -0.9182 -1.4598 45 FE2 2pz -1.0951 0.1799 -0.0047 -0.0425 -0.1241 0.0455 -0.8415 -0.5173 -0.0052 -0.9070 46 FE2 3d0 0.2209 -0.0429 -0.0248 0.0232 0.0160 -0.0039 0.1553 0.0885 0.0598 0.0152 47 FE2 3d0 -0.6860 0.1379 0.0844 -0.0797 -0.0459 0.0128 -0.4524 -0.2574 -0.1260 -0.0776 48 FE2 3d0 1.1136 -0.1787 0.0492 0.0060 0.1532 -0.0503 0.7212 0.4591 -0.7448 -0.0358 49 FE2 3d1+ 0.0190 0.0320 0.0435 0.0600 0.0136 -0.0470 -0.0152 0.0205 -0.0018 0.0024 50 FE2 3d1+ -0.0574 -0.1447 -0.1713 -0.2333 -0.0065 0.3407 0.1555 -0.2637 0.0132 -0.0069 51 FE2 3d1+ 0.0376 0.3326 0.0640 -0.1624 0.2046 -0.1768 0.2792 -0.6296 -0.0191 -0.0422 52 FE2 3d2+ 0.0231 -0.0333 -0.0357 -0.0159 -0.0634 -0.0136 -0.0119 0.0470 -0.0001 0.0075 53 FE2 3d2+ -0.0755 0.0624 0.0787 0.0056 0.2119 0.1823 0.0984 -0.2672 0.0038 -0.0204 54 FE2 3d2+ 0.0032 -0.5727 0.1526 0.4558 -0.3446 -0.4453 0.1836 0.0131 0.0095 -0.0164 55 FE2 4f0 0.0068 -0.0012 -0.0004 0.0004 0.0020 0.0006 0.0142 0.0085 -0.0097 -0.0028 56 FE2 4f1+ -0.0006 0.0025 0.0027 0.0037 0.0018 -0.0136 -0.0026 0.0049 -0.0006 -0.0003 57 FE2 4f2+ 0.0007 0.0017 -0.0035 -0.0038 -0.0036 -0.0092 -0.0074 0.0136 -0.0004 0.0017 58 FE2 4f3+ 0.0034 -0.0007 -0.0021 0.0019 -0.0011 -0.0007 -0.0087 -0.0056 0.0075 0.0106 59 H1 1s 0.0241 -0.1848 0.0510 0.1208 -0.1687 -0.2642 -0.0306 0.0970 0.2941 -0.0421 60 H1 1s -0.0758 0.4260 0.3798 -0.0765 0.3089 -0.6885 -0.0588 0.0980 1.0208 -0.1193 61 H23 1s -0.3216 0.2479 -0.1168 -0.0722 0.2083 0.2401 -0.0070 -0.1143 0.6002 -0.0638 62 H23 1s 0.8124 -0.4907 0.1451 -0.3376 -0.6192 0.5701 0.1831 -0.0444 2.1064 -0.1709 63 O1 1s -0.0073 0.0069 -0.1066 -0.0811 0.0475 0.0757 -0.0348 -0.0255 -0.2971 0.2688 64 O1 1s 0.0258 -0.1326 0.0206 -0.0750 -0.0444 0.1974 -0.0184 -0.0724 -0.2129 0.5018 65 O1 2px 0.0030 0.1656 0.1107 0.0621 0.0964 -0.7098 -0.0668 0.1781 0.5061 -0.0676 66 O1 2px -0.0228 -0.0841 -0.4819 -0.2760 0.0944 1.5754 0.1308 -0.4200 -1.5827 0.0970 67 O1 2px 0.1946 -0.3320 -0.2368 -0.1451 -0.0944 0.1347 0.0061 0.0169 -0.7814 0.0373 68 O1 2pz 0.2521 0.0708 -0.1359 0.0852 -0.2404 0.1855 -0.8220 0.3804 0.0096 -0.0377 69 O1 2pz -0.5826 -0.2777 0.3729 -0.1997 0.2716 -0.3655 1.5114 -0.8150 -0.0136 0.0019 70 O1 2pz -0.3948 -0.0489 -0.2771 0.1717 -0.5326 0.1659 -1.4421 -0.3723 -0.1644 -0.4933 71 O1 3d0 -0.0151 0.0262 0.0121 -0.0037 0.0330 0.0577 -0.0075 -0.0276 -0.0069 0.3185 72 O1 3d1+ -0.0418 -0.0300 0.0319 -0.0102 -0.0260 -0.0242 0.1027 -0.0802 0.0002 0.1296 73 O1 3d2+ 0.0064 -0.0104 0.0148 0.0290 -0.0046 -0.0753 -0.0066 0.0225 0.0550 0.1544 74 O23 1s -0.0397 -0.0025 0.0728 0.1085 -0.0145 -0.0470 -0.0539 -0.0280 -0.5798 0.5347 75 O23 1s -0.0945 0.1685 0.0409 0.0230 0.0707 -0.1766 -0.1075 -0.0034 -0.3965 0.9506 76 O23 2px -0.0648 0.0888 -0.7410 -0.7764 -0.0655 -0.6387 -0.0511 0.0744 -0.5454 0.0497 77 O23 2px 0.0811 0.0012 1.0961 1.0911 0.1899 1.0581 0.0809 -0.1386 1.6608 -0.0588 78 O23 2px 0.3687 -0.3399 -0.3514 -0.1678 -0.5170 -0.8426 0.0123 0.3110 0.7786 0.0273 79 O23 2py -0.1676 0.1565 0.4132 0.6327 0.2614 -0.3990 -0.1226 0.1313 -0.9212 0.0814 80 O23 2py 0.2089 -0.0770 -0.8383 -1.2268 -0.2510 1.0294 0.2405 -0.3425 2.8458 -0.0890 81 O23 2py 0.1750 -0.2312 -0.0580 -0.0718 0.0742 0.5506 0.0538 -0.1298 1.3777 -0.0101 82 O23 2pz 0.3798 -0.2295 -0.1246 0.1873 0.0589 -0.2761 -0.4843 -1.2034 0.0088 -0.0857 83 O23 2pz -0.8486 0.6258 0.2096 -0.3778 0.0279 0.5247 0.6943 2.2238 0.0032 0.0884 84 O23 2pz -0.9528 0.3195 0.0876 -0.1583 -0.2488 -0.0725 -2.4180 -2.1510 -0.3670 -0.8893 85 O23 3d2- -0.0321 0.0302 -0.0639 -0.0691 0.0094 0.0608 0.0103 -0.0295 0.0972 0.2184 86 O23 3d1- 0.0573 -0.0572 0.0103 0.0199 -0.0378 -0.0312 0.0061 -0.1426 -0.0081 -0.1992 87 O23 3d0 0.0101 -0.0206 0.0121 -0.0174 -0.0404 -0.0557 -0.0257 0.0061 -0.0217 0.5363 88 O23 3d1+ 0.0362 -0.0097 0.0014 -0.0044 -0.0380 -0.0132 -0.0152 -0.0461 -0.0052 -0.0675 89 O23 3d2+ 0.0225 0.0163 -0.0632 -0.0751 -0.0026 -0.0373 0.0033 -0.0063 -0.0539 -0.1374 90 N12 1s 0.0037 -0.0118 -0.0056 0.0184 0.0124 -0.0091 -0.0022 0.0093 -0.0126 0.0000 91 N12 2px 0.1479 0.9677 -0.2608 0.3776 -0.4433 0.0603 0.2082 -0.2078 0.0656 -0.0028 92 N12 2px -0.3553 -1.1337 0.1741 -0.4560 0.4184 -0.1520 -0.1727 -0.0057 -0.2011 -0.0343 93 N12 2py -0.1681 -0.6458 -0.4101 0.2434 -0.0898 -0.0553 0.0087 0.0854 0.1234 0.0042 94 N12 2py -0.0863 0.6519 0.5717 -0.1218 -0.0291 0.0302 -0.2820 0.0380 -0.3623 -0.0800 95 N12 2pz 0.1006 0.1241 0.8231 -0.7483 0.0570 0.0399 -0.2168 -0.0712 -0.0327 -0.0044 96 N12 2pz 0.1041 -0.3954 -1.1513 0.8986 -0.1079 -0.0624 -0.0176 0.1639 0.2976 -0.0624 97 N3 1s 0.0016 0.0079 -0.0133 -0.0043 -0.0021 0.0111 0.0056 -0.0069 -0.0050 0.0000 98 N3 2px -0.0848 -0.0151 0.1078 -0.0705 -0.7203 -0.0189 0.1326 -0.0624 -0.1005 -0.0008 99 N3 2px 0.2369 -0.1640 0.0155 0.1576 0.5247 -0.1020 -0.0807 0.2187 0.2251 0.0434 100 N3 2pz -0.0395 0.0035 0.1131 -0.0191 -0.2319 -0.0420 -0.0001 -0.0304 -0.0094 0.0022 101 N3 2pz 0.1084 0.1509 -0.2309 0.2444 0.3484 0.0266 0.0233 -0.1951 0.1404 -0.0510 102 N45 1s -0.0110 0.0020 0.0070 0.0103 -0.0007 -0.0122 0.0034 0.0008 -0.0100 0.0043 103 N45 2px -0.3288 -0.2844 -0.0790 0.0570 -0.0583 0.1341 -0.0752 0.0874 0.0615 0.0557 104 N45 2px 0.5296 0.4861 -0.0197 -0.1644 0.1354 -0.1379 0.0455 0.1036 -0.1566 0.1190 105 N45 2py -0.2559 0.1859 -0.0920 -0.0102 0.0107 -0.0289 -0.0170 -0.0433 0.0936 0.0962 106 N45 2py 0.5799 -0.4410 0.1616 0.2680 -0.0664 -0.1596 0.2890 0.0819 -0.2347 0.1708 107 N45 2pz -0.7073 0.0599 -0.1116 0.1330 -0.0217 -0.0015 -0.1188 -0.0463 0.0147 -0.0744 108 N45 2pz 1.0818 -0.1876 0.1366 -0.0381 -0.0257 0.0583 -0.1008 0.1160 -0.2315 0.0604 109 N6 1s -0.0108 -0.0002 -0.0078 -0.0077 0.0033 0.0121 -0.0017 0.0015 -0.0038 0.0018 110 N6 2px 0.1028 -0.0165 -0.0097 -0.0644 -0.0249 0.0345 -0.0165 0.0265 -0.0559 -0.0628 111 N6 2px -0.2309 0.0215 0.0895 0.1324 -0.0481 -0.1635 -0.0494 -0.0792 0.1351 -0.0911 112 N6 2pz -0.2538 0.0204 -0.0810 0.0242 0.0479 0.0164 -0.0388 -0.0279 0.0108 -0.0411 113 N6 2pz 0.5253 0.0008 0.0597 -0.1073 -0.0568 -0.1167 0.0582 -0.1849 -0.1308 0.0242 Orbital 81 82 83 Energy 2.2261 2.2436 2.2498 1 FE1 1s 0.0139 -0.0326 -0.1021 2 FE1 1s 0.0494 -0.1116 -0.3576 3 FE1 1s -0.0225 0.0320 0.1333 4 FE1 1s -0.1101 0.4224 1.0184 5 FE1 1s -0.1234 1.5710 3.7257 6 FE1 1s -0.0161 0.1571 0.3664 7 FE1 2px -0.0472 0.0042 -0.0043 8 FE1 2px -0.3745 0.0328 -0.0339 9 FE1 2px 0.4626 -0.0331 0.0384 10 FE1 2px -0.9607 -0.2966 0.0418 11 FE1 2px -0.2795 -0.0788 0.0071 12 FE1 2pz 0.0127 -0.0342 -0.0950 13 FE1 2pz 0.1008 -0.2711 -0.7538 14 FE1 2pz -0.1230 0.3411 0.9462 15 FE1 2pz 0.1812 -0.7496 -1.9278 16 FE1 2pz 0.0457 -0.4777 -1.1251 17 FE1 3d0 -0.0035 -0.0003 0.0006 18 FE1 3d0 0.0064 0.0360 0.0776 19 FE1 3d0 -0.0672 0.1632 0.4435 20 FE1 3d1+ -0.0593 0.0266 -0.0159 21 FE1 3d1+ 0.2450 -0.0009 0.0225 22 FE1 3d1+ 0.2225 0.2690 -0.0917 23 FE1 3d2+ 0.0267 0.0067 -0.0055 24 FE1 3d2+ -0.1107 -0.0614 0.0296 25 FE1 3d2+ -0.1746 -0.1356 0.0426 26 FE1 4f0 0.0012 -0.0010 -0.0050 27 FE1 4f1+ 0.0091 0.0066 -0.0020 28 FE1 4f2+ -0.0094 -0.0104 0.0038 29 FE1 4f3+ 0.0021 -0.0051 -0.0150 30 FE2 1s 0.0022 0.0449 0.0822 31 FE2 1s 0.0105 0.1746 0.3164 32 FE2 1s -0.0154 -0.1247 -0.2144 33 FE2 1s 0.0668 -0.1357 -0.4242 34 FE2 1s 0.1081 -1.6499 -3.7926 35 FE2 1s 0.0261 -0.1661 -0.4076 36 FE2 2px 0.1134 0.0386 -0.0009 37 FE2 2px 0.9134 0.3110 -0.0071 38 FE2 2px -1.1503 -0.3814 0.0063 39 FE2 2px 1.2558 0.2252 0.0446 40 FE2 2px 0.3848 0.0550 0.0193 41 FE2 2pz -0.0021 -0.0253 -0.0486 42 FE2 2pz -0.0168 -0.2033 -0.3917 43 FE2 2pz 0.0166 0.2696 0.5259 44 FE2 2pz 0.1011 -0.6981 -1.6035 45 FE2 2pz 0.0622 -0.5220 -1.2420 46 FE2 3d0 -0.0018 0.0123 0.0284 47 FE2 3d0 0.0116 -0.0684 -0.1665 48 FE2 3d0 0.0910 -0.1590 -0.3907 49 FE2 3d1+ -0.0122 -0.0260 0.0113 50 FE2 3d1+ 0.0577 0.0298 -0.0133 51 FE2 3d1+ 0.3768 -0.0627 0.0494 52 FE2 3d2+ -0.0543 -0.0052 -0.0049 53 FE2 3d2+ 0.1432 -0.0156 0.0222 54 FE2 3d2+ 0.5137 0.0025 0.0743 55 FE2 4f0 -0.0003 0.0022 0.0065 56 FE2 4f1+ -0.0058 0.0050 -0.0026 57 FE2 4f2+ -0.0148 0.0069 -0.0041 58 FE2 4f3+ 0.0003 0.0019 0.0030 59 H1 1s 0.0684 0.0445 0.0240 60 H1 1s 0.2480 -0.1760 0.0611 61 H23 1s -0.0943 -0.0045 0.0478 62 H23 1s -0.2616 0.0976 -0.1788 63 O1 1s -0.2744 0.6124 -0.4080 64 O1 1s -0.5149 0.8732 -0.6556 65 O1 2px 0.0973 0.0900 -0.0125 66 O1 2px -0.2844 -0.1427 0.0462 67 O1 2px -0.2485 0.1714 0.0144 68 O1 2pz -0.0179 -0.0156 -0.0063 69 O1 2pz 0.3070 0.0450 -0.0846 70 O1 2pz 0.6496 -0.0056 -0.2196 71 O1 3d0 -0.0056 -0.5048 -0.0556 72 O1 3d1+ -0.2785 0.0944 0.2769 73 O1 3d2+ 0.0529 -0.3381 -0.0118 74 O23 1s 0.3640 -0.6556 0.0817 75 O23 1s 0.6733 -0.9506 0.0524 76 O23 2px 0.0619 0.0192 -0.0081 77 O23 2px -0.1692 0.0190 -0.0563 78 O23 2px -0.0758 -0.1141 -0.0917 79 O23 2py 0.1010 0.0863 -0.0272 80 O23 2py -0.2695 -0.1863 -0.0290 81 O23 2py -0.2159 0.0918 -0.2887 82 O23 2pz 0.0132 -0.0050 -0.0293 83 O23 2pz -0.2721 -0.1224 -0.1381 84 O23 2pz -0.7441 -0.3583 -0.5421 85 O23 3d2- 0.2113 -0.1642 -0.1305 86 O23 3d1- 0.1456 -0.1545 -0.4888 87 O23 3d0 0.1454 0.2962 -0.5413 88 O23 3d1+ -0.6521 -0.2308 -0.3082 89 O23 3d2+ 0.3147 -0.6783 0.4693 90 N12 1s 0.0012 0.0004 -0.0017 91 N12 2px 0.0339 0.0073 -0.0605 92 N12 2px 0.0087 -0.0437 -0.0338 93 N12 2py -0.0077 -0.0366 -0.0936 94 N12 2py -0.0073 -0.0369 -0.0508 95 N12 2pz 0.0014 0.0008 -0.0574 96 N12 2pz -0.0272 -0.0904 0.0288 97 N3 1s -0.0009 -0.0008 -0.0009 98 N3 2px -0.0094 0.0329 0.0559 99 N3 2px 0.0046 -0.0120 0.0396 100 N3 2pz 0.0080 -0.0280 -0.0180 101 N3 2pz 0.0172 0.0812 -0.0331 102 N45 1s -0.0004 0.0029 0.0028 103 N45 2px 0.0049 0.0373 0.0334 104 N45 2px -0.2249 -0.0376 0.0425 105 N45 2py 0.0335 0.0462 0.0649 106 N45 2py 0.1587 0.0626 0.1141 107 N45 2pz -0.0302 -0.0497 -0.0399 108 N45 2pz -0.0120 0.0340 -0.0672 109 N6 1s 0.0011 -0.0005 0.0021 110 N6 2px 0.0361 0.0032 -0.0430 111 N6 2px 0.0003 -0.0443 -0.0422 112 N6 2pz 0.0269 0.0165 -0.0287 113 N6 2pz 0.0500 -0.0614 -0.0061 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2153 -2.9625 -1.5278 -0.9025 -0.8319 -0.7779 -0.7735 -0.7322 -0.7136 -0.8807 1 FE1 2py -0.0001 0.1108 -0.0048 0.0064 -0.0016 -0.0090 0.0037 0.0054 -0.0007 0.0002 2 FE1 2py -0.0007 0.7329 -0.0335 0.0455 -0.0114 -0.0640 0.0260 0.0383 -0.0049 0.0016 3 FE1 2py -0.0001 0.3970 -0.0119 0.0199 -0.0107 -0.0334 0.0082 0.0479 -0.0074 -0.0010 4 FE1 2py -0.0040 0.0063 0.0167 -0.0110 0.0461 0.0545 -0.0733 0.0017 0.0036 -0.0109 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0113 -0.0323 0.1027 0.0549 -0.2433 0.0356 0.0134 6 FE1 3d2- -0.0002 0.0006 -0.0093 0.0164 0.0073 0.0022 0.0578 -0.0237 -0.0031 -0.8142 7 FE1 3d2- -0.0001 0.0008 -0.0065 0.0040 0.0051 0.0138 0.0444 -0.0346 -0.0001 -0.2502 8 FE1 3d2- 0.0037 -0.0006 -0.0054 0.0309 0.0700 -0.0170 -0.0222 -0.0822 0.0195 0.0011 9 FE1 3d1- 0.0000 0.0002 -0.0135 0.0441 -0.0043 -0.0143 0.0292 -0.0498 0.0084 0.3121 10 FE1 3d1- 0.0011 0.0011 -0.0108 0.0206 -0.0047 0.0002 0.0228 -0.0670 0.0111 0.1071 11 FE1 3d1- -0.0009 0.0001 0.0040 -0.0079 -0.0474 0.0674 0.1007 -0.2151 0.0264 0.0299 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0001 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0004 0.0000 -0.0020 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0002 -0.0001 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0002 -0.0044 0.0063 -0.0093 0.0068 -0.0052 0.0010 0.0002 -0.0008 16 FE2 2py -0.7496 -0.0011 -0.0312 0.0451 -0.0671 0.0488 -0.0373 0.0072 0.0016 -0.0062 17 FE2 2py -0.3817 -0.0006 -0.0077 0.0106 -0.0466 0.0195 -0.0036 0.0096 -0.0009 -0.0012 18 FE2 2py 0.0035 0.0001 0.0309 -0.0622 0.0549 -0.0717 0.1115 -0.0684 -0.0066 0.0271 19 FE2 2py 0.0002 0.0000 -0.0013 0.0098 0.2540 -0.0972 -0.0792 0.0142 0.0070 -0.0102 20 FE2 3d2- -0.0010 0.0002 -0.0127 0.0348 0.0673 0.0731 -0.0307 0.0322 -0.0121 0.0336 21 FE2 3d2- 0.0001 -0.0001 -0.0101 0.0194 0.0625 0.0388 -0.0219 0.0241 -0.0074 0.0052 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0171 0.0741 0.0487 0.0074 -0.0904 0.0064 0.0044 23 FE2 3d1- 0.0027 0.0001 0.0202 -0.0883 -0.0722 -0.0179 0.0811 0.0019 -0.0092 -0.0686 24 FE2 3d1- 0.0017 0.0005 0.0159 -0.0504 -0.0804 0.0038 0.0570 0.0019 -0.0065 -0.0097 25 FE2 3d1- 0.0003 -0.0004 0.0064 -0.0435 -0.1791 0.0646 0.1268 -0.0710 -0.0132 0.0296 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0003 0.0003 0.0017 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0011 -0.0009 0.0025 0.0005 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0002 -0.0005 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1632 -0.3179 0.0188 -0.0350 -0.0617 -0.0352 0.0145 0.0055 30 H23 1s -0.0032 0.0008 -0.0179 -0.1344 -0.1335 -0.0330 -0.0241 0.1199 -0.0210 -0.0014 31 O1 2py -0.0006 0.0006 0.0039 -0.0783 0.1488 0.3092 0.3342 0.2338 0.2497 0.0497 32 O1 2py -0.0010 0.0012 0.0011 -0.0597 0.1128 0.2543 0.2742 0.2098 0.2101 0.0503 33 O1 2py -0.0005 -0.0003 0.0008 -0.0158 -0.1070 0.0398 0.0665 0.1816 0.0417 0.0066 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 0.0002 0.0015 0.0019 0.0018 0.0032 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0013 -0.0017 -0.0012 -0.0014 36 O23 1s -0.0037 0.0063 0.6237 -0.0968 -0.0262 -0.0147 -0.0511 0.0111 0.0081 -0.0100 37 O23 1s 0.0089 -0.0074 -0.7399 0.1538 -0.0556 0.0370 0.1306 0.1143 -0.0481 0.0281 38 O23 2px 0.0029 -0.0033 0.0227 0.4024 -0.1171 -0.1533 -0.1069 0.0094 0.6699 -0.0443 39 O23 2px 0.0011 -0.0026 0.0044 0.3310 -0.1133 -0.1266 -0.0810 0.0192 0.5569 -0.0434 40 O23 2px 0.0002 -0.0002 0.0107 0.0653 -0.0146 -0.0193 -0.0236 -0.0254 0.1548 -0.0075 41 O23 2py 0.0036 -0.0045 0.0487 0.5568 0.0434 0.1703 0.2199 0.0550 -0.4199 0.0233 42 O23 2py 0.0005 -0.0021 0.0140 0.4663 -0.0189 0.1378 0.1859 0.0928 -0.3629 0.0267 43 O23 2py -0.0041 -0.0010 0.0219 0.0873 -0.2201 0.0044 0.0402 0.2256 -0.1343 0.0031 44 O23 2pz -0.0046 -0.0052 0.0032 -0.0283 -0.0218 -0.5397 0.5785 -0.1126 -0.0024 0.0705 45 O23 2pz -0.0065 -0.0048 0.0060 -0.0146 0.0254 -0.4708 0.4452 -0.0576 -0.0015 0.0689 46 O23 2pz -0.0077 0.0012 0.0026 -0.0139 -0.1937 0.0880 0.2313 -0.2179 0.0131 0.0402 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0163 0.0004 -0.0008 -0.0019 -0.0010 -0.0042 0.0010 48 O23 3d1- -0.0015 -0.0017 0.0008 -0.0030 0.0042 -0.0034 -0.0033 0.0033 0.0019 -0.0021 49 O23 3d0 0.0008 -0.0007 0.0074 0.0165 -0.0020 0.0065 0.0006 0.0042 -0.0016 -0.0025 50 O23 3d1+ -0.0013 -0.0015 0.0000 -0.0020 0.0037 -0.0019 -0.0001 0.0025 -0.0037 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0117 -0.0004 0.0010 0.0017 0.0000 -0.0064 0.0011 52 N12 1s -0.0001 0.0020 -0.0005 0.0018 0.0062 0.0448 0.0238 -0.1290 0.0196 0.0035 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0042 -0.0185 -0.1140 -0.0559 0.3244 -0.0471 -0.0182 54 N12 2px -0.0014 -0.0011 0.0030 -0.0116 -0.0290 -0.1077 -0.0544 0.3283 -0.0550 -0.0136 55 N12 2py 0.0000 -0.0024 0.0004 -0.0076 -0.0319 -0.1916 -0.1021 0.5531 -0.0851 -0.0199 56 N12 2py -0.0004 -0.0037 -0.0041 -0.0028 -0.0382 -0.2486 -0.1238 0.6949 -0.1032 -0.0397 57 N12 2pz 0.0000 -0.0022 -0.0001 -0.0050 -0.0284 -0.1656 -0.0844 0.4590 -0.0688 -0.0119 58 N12 2pz 0.0001 -0.0023 -0.0019 0.0000 -0.0125 -0.1843 -0.1200 0.5493 -0.0817 -0.0373 59 N3 2py 0.0000 0.0001 0.0003 -0.0002 0.0001 0.0030 -0.0021 -0.0032 0.0020 0.0057 60 N3 2py 0.0008 -0.0009 -0.0047 0.0088 0.0078 -0.0324 -0.0138 0.0621 -0.0106 -0.0082 61 N45 1s -0.0021 0.0000 -0.0007 0.0138 0.1298 -0.0325 -0.0325 -0.0080 0.0057 -0.0046 62 N45 2px 0.0015 0.0000 0.0004 -0.0326 -0.3247 0.0848 0.0759 0.0236 -0.0118 0.0109 63 N45 2px 0.0036 0.0004 0.0011 -0.0302 -0.3225 0.0596 0.0667 0.0424 -0.0110 0.0102 64 N45 2py 0.0024 0.0000 0.0012 -0.0567 -0.5568 0.1373 0.1342 0.0365 -0.0254 0.0197 65 N45 2py 0.0058 -0.0002 -0.0043 -0.0609 -0.7127 0.1853 0.1621 0.0463 -0.0325 0.0285 66 N45 2pz -0.0023 0.0000 -0.0005 0.0443 0.4575 -0.1127 -0.1024 -0.0294 0.0182 -0.0141 67 N45 2pz -0.0013 0.0001 -0.0039 0.0571 0.4889 -0.1392 -0.1620 -0.0084 0.0290 -0.0280 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0037 -0.0047 0.0016 -0.0013 0.0019 0.0004 69 N6 2py -0.0007 -0.0005 -0.0030 -0.0030 -0.0665 0.0391 0.0209 -0.0125 -0.0025 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1628 -0.8317 -0.9966 -0.1619 -0.1312 -0.0818 -0.0545 -0.0292 -0.0204 -0.0136 1 FE1 2py -0.0007 0.0017 -0.0001 -0.0019 0.0017 -0.0024 -0.0006 0.0010 0.0005 0.0004 2 FE1 2py -0.0048 0.0123 -0.0009 -0.0135 0.0121 -0.0173 -0.0045 0.0070 0.0036 0.0027 3 FE1 2py -0.0017 -0.0059 -0.0020 0.0079 -0.0006 -0.0156 0.0009 0.0105 0.0074 -0.0025 4 FE1 2py 0.0035 -0.0317 0.0416 -0.2864 0.0864 0.5092 0.2205 -0.2128 -0.1287 0.1633 5 FE1 2py -0.0059 0.0583 -0.0057 0.1738 -2.3066 -0.1823 -1.2111 -0.2610 -0.2083 0.3563 6 FE1 3d2- 0.0048 -0.3343 -0.0673 0.0142 0.0018 0.0142 0.0192 0.0027 -0.0020 -0.0480 7 FE1 3d2- 0.0020 -0.0932 -0.0265 0.0142 -0.0119 -0.0232 -0.0148 -0.0129 -0.0072 -0.0286 8 FE1 3d2- -0.0008 0.0503 0.0382 -0.0643 0.2774 0.4509 0.3827 0.4472 0.1870 -0.0625 9 FE1 3d1- -0.0233 -0.8258 0.0317 0.0059 0.0218 0.0210 0.0294 0.0058 0.0040 0.0464 10 FE1 3d1- -0.0108 -0.2587 0.0092 0.0179 -0.0020 -0.0102 0.0013 0.0047 0.0043 0.0325 11 FE1 3d1- -0.0002 0.1049 -0.0481 0.0643 0.3061 -0.2403 0.0255 -0.1084 -0.0430 -0.0734 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0004 -0.0001 0.0018 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0002 -0.0005 15 FE2 2py -0.0004 0.0001 0.0020 -0.0035 -0.0004 -0.0017 -0.0017 0.0037 0.0019 0.0032 16 FE2 2py -0.0033 0.0008 0.0148 -0.0260 -0.0025 -0.0126 -0.0128 0.0269 0.0140 0.0235 17 FE2 2py 0.0010 -0.0012 -0.0087 0.0067 -0.0105 -0.0028 -0.0039 0.0001 0.0037 0.0202 18 FE2 2py 0.0068 0.0342 -0.0415 -0.2299 0.2413 0.3331 0.3313 0.0068 -0.0262 -0.3453 19 FE2 2py 0.0025 -0.0085 0.0628 1.6004 1.3879 -1.0840 0.0381 1.4959 0.6014 -0.5504 20 FE2 3d2- -0.7457 0.0115 -0.5148 0.0078 0.0007 0.0496 -0.0279 -0.0171 -0.0079 0.0106 21 FE2 3d2- -0.1751 -0.0032 -0.1052 0.0121 0.0162 -0.0079 -0.0075 -0.0048 0.0017 -0.0077 22 FE2 3d2- 0.0116 0.0374 0.0376 -0.1063 -0.2800 0.2413 0.0442 0.1187 -0.0238 0.1564 23 FE2 3d1- -0.5137 0.0159 0.7465 0.0219 0.0238 -0.0041 -0.0329 -0.0170 -0.0093 -0.0052 24 FE2 3d1- -0.1215 0.0027 0.1582 -0.0207 0.0106 0.0442 -0.0047 -0.0125 -0.0045 0.0044 25 FE2 3d1- 0.0162 0.0406 -0.1185 0.2638 0.1544 -0.1691 0.0537 0.2628 0.0538 -0.0806 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0008 0.0019 0.0000 27 FE2 4f2- 0.0009 0.0001 0.0009 0.0005 0.0005 0.0010 -0.0009 -0.0020 -0.0012 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0007 0.0000 0.0001 0.0009 -0.0004 0.0015 0.0006 0.0006 29 H23 1s 0.0082 -0.0409 -0.0405 0.0015 0.0092 -0.0499 -0.0753 -0.0229 -0.0141 -0.0436 30 H23 1s 0.0078 -0.0756 -0.0752 -0.2477 0.0426 0.6676 0.5974 -0.2184 -0.0564 0.1702 31 O1 2py 0.0591 -0.0119 0.0050 -0.0467 0.0342 0.0705 -0.0191 0.0891 -0.0209 -0.0405 32 O1 2py 0.0558 -0.0167 0.0040 -0.0057 0.0238 0.0924 -0.0146 0.1621 -0.0361 -0.0731 33 O1 2py 0.0056 -0.0456 -0.0403 -0.3046 0.1498 -0.2648 0.0685 -1.0679 0.0530 0.2936 34 O1 3d2- 0.0005 -0.0004 0.0004 -0.0014 0.0007 -0.0026 -0.0022 -0.0015 0.0015 0.0017 35 O1 3d1- 0.0002 0.0001 -0.0002 -0.0003 -0.0015 0.0015 -0.0039 0.0010 -0.0021 0.0058 36 O23 1s 0.0023 -0.0754 -0.0715 -0.0503 0.0297 -0.0747 -0.0816 0.0254 0.0062 -0.0124 37 O23 1s 0.0054 0.1276 0.0970 0.3375 -0.1705 0.0018 0.0747 -0.0201 -0.0311 -0.0034 38 O23 2px -0.0613 0.0536 0.0483 0.0081 -0.0035 -0.1315 -0.0619 -0.0613 -0.0964 -0.0225 39 O23 2px -0.0577 0.0684 0.0483 -0.0754 0.0307 -0.1047 -0.0643 -0.1105 -0.1930 -0.0408 40 O23 2px -0.0019 0.0423 0.0252 -0.2879 0.0213 1.5571 1.2593 0.2501 0.6666 0.3624 41 O23 2py 0.0178 0.0689 0.0936 -0.0897 0.0669 -0.0937 -0.1712 -0.0358 0.0177 -0.0985 42 O23 2py 0.0172 0.0844 0.0926 -0.1638 0.1048 -0.0239 -0.2018 -0.0926 0.0194 -0.1649 43 O23 2py 0.0068 -0.0174 -0.0400 -1.0221 0.3477 2.3696 2.6020 -0.6820 -0.4317 0.9395 44 O23 2pz -0.0373 0.0921 -0.1510 -0.0713 -0.0817 -0.0164 -0.0207 0.0955 0.0473 -0.0280 45 O23 2pz -0.0363 0.0964 -0.1308 -0.1021 -0.0881 0.0037 -0.0347 0.1167 0.0707 -0.0393 46 O23 2pz -0.0044 0.0996 -0.0965 -0.1098 -1.0223 0.0479 -0.4194 -0.9524 -0.5693 0.9372 47 O23 3d2- 0.0009 -0.0041 -0.0024 0.0038 -0.0022 0.0022 0.0035 -0.0029 -0.0024 0.0017 48 O23 3d1- -0.0003 -0.0053 0.0028 -0.0010 -0.0024 0.0016 -0.0003 0.0009 0.0033 -0.0006 49 O23 3d0 -0.0005 0.0021 0.0028 -0.0068 0.0028 -0.0038 0.0001 0.0034 0.0017 0.0045 50 O23 3d1+ -0.0003 -0.0030 0.0017 -0.0004 0.0002 -0.0013 0.0045 0.0019 -0.0038 -0.0051 51 O23 3d2+ 0.0000 0.0020 0.0019 -0.0038 0.0021 -0.0039 -0.0041 0.0025 -0.0018 0.0002 52 N12 1s -0.0018 0.0203 -0.0015 -0.0106 0.0133 -0.0069 0.0026 -0.0003 -0.0004 0.0083 53 N12 2px 0.0038 -0.0590 0.0016 -0.0008 0.0417 -0.0229 0.0168 -0.0477 0.0051 0.1992 54 N12 2px 0.0037 -0.0988 -0.0077 0.0058 0.1291 -0.1676 -0.0333 -0.2264 -0.0657 0.6259 55 N12 2py 0.0064 -0.1061 0.0051 0.0194 -0.0047 0.0340 0.0343 -0.0046 -0.0021 -0.0179 56 N12 2py 0.0070 -0.2016 0.0070 -0.0437 0.2142 0.1558 0.1603 -0.0797 -0.0126 -0.0073 57 N12 2pz 0.0041 -0.0881 0.0036 -0.0045 0.0267 0.0381 0.0294 0.0467 0.0047 -0.1830 58 N12 2pz 0.0059 -0.1655 0.0174 -0.0737 0.1780 0.1940 0.1441 0.1251 0.0290 -0.5393 59 N3 2py -0.0001 -0.0019 0.0011 0.0094 -0.0340 0.0294 -0.0005 0.0209 0.0063 -0.1303 60 N3 2py 0.0001 -0.0148 0.0095 -0.0268 0.0116 0.2048 0.1089 0.1337 0.0228 -0.3844 61 N45 1s -0.0024 -0.0006 0.0286 -0.0263 -0.0042 -0.0038 0.0033 0.0129 0.0084 0.0063 62 N45 2px 0.0020 -0.0003 -0.0805 -0.0485 -0.0472 -0.0845 0.1373 -0.0938 0.2969 -0.0441 63 N45 2px 0.0045 -0.0098 -0.0973 -0.1653 -0.0849 -0.2894 0.4510 -0.3104 0.9361 -0.2195 64 N45 2py 0.0101 0.0014 -0.1402 0.0415 -0.0035 0.0554 0.0777 -0.2013 -0.2651 -0.0702 65 N45 2py 0.0107 0.0036 -0.2166 -0.1015 -0.0553 0.1834 0.3250 -0.6611 -0.8334 -0.3089 66 N45 2pz -0.0105 -0.0004 0.1127 0.0042 -0.0154 -0.1398 0.2054 -0.1309 -0.0375 -0.1238 67 N45 2pz -0.0087 -0.0145 0.1739 0.0280 0.0250 -0.2877 0.6165 -0.4063 -0.0882 -0.3932 68 N6 2py 0.0033 0.0009 -0.0001 0.0665 0.0469 0.1343 -0.1033 -0.1929 0.1049 -0.0397 69 N6 2py 0.0011 0.0100 -0.0221 0.1040 0.0723 0.4590 -0.2877 -0.5817 0.3241 -0.1100 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0103 0.0298 0.0360 0.0748 0.0813 0.1109 0.1474 0.1938 0.2319 0.2561 1 FE1 2py 0.0032 0.0011 -0.0011 0.0035 -0.0023 -0.0020 -0.0142 -0.0096 0.0034 0.0011 2 FE1 2py 0.0231 0.0083 -0.0078 0.0255 -0.0165 -0.0148 -0.1029 -0.0700 0.0248 0.0079 3 FE1 2py -0.0142 0.0013 -0.0136 0.0318 -0.0271 -0.0054 -0.0849 -0.0583 0.0487 0.0185 4 FE1 2py 0.2636 -0.0462 0.4337 -0.6932 0.5219 0.2629 1.2818 0.7022 -0.7983 -0.4545 5 FE1 2py 1.7027 0.3642 0.2503 -0.2673 0.7351 -0.7726 -0.5027 -0.2855 0.6519 0.1814 6 FE1 3d2- -0.0167 -0.0154 0.0321 -0.0068 0.0023 0.0028 -0.0321 -0.0324 0.0316 -0.0869 7 FE1 3d2- -0.0237 -0.0170 0.0584 -0.0059 0.0073 -0.0161 0.0065 0.0258 0.0635 -0.1272 8 FE1 3d2- 0.1561 0.1425 -0.9563 0.2054 -0.3056 0.2427 0.3998 -0.0440 -0.6221 2.7415 9 FE1 3d1- 0.0218 0.0088 -0.0013 0.0029 0.0017 -0.0140 -0.0475 -0.0060 0.0316 0.0838 10 FE1 3d1- 0.0149 0.0126 -0.0305 0.0155 -0.0086 -0.0142 0.0395 0.0384 -0.0025 0.1036 11 FE1 3d1- -0.3406 -0.1578 0.6917 -0.1215 0.2003 -0.0194 -0.0850 0.3940 0.5696 -2.0160 12 FE1 4f3- 0.0006 -0.0015 0.0003 0.0001 0.0017 0.0002 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0009 -0.0004 -0.0002 0.0001 -0.0011 -0.0008 0.0024 0.0000 14 FE1 4f1- 0.0010 -0.0001 0.0010 0.0002 -0.0004 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0049 0.0006 -0.0056 -0.0066 -0.0040 0.0167 -0.0061 0.0012 0.0012 -0.0065 16 FE2 2py 0.0363 0.0047 -0.0409 -0.0486 -0.0296 0.1234 -0.0448 0.0086 0.0087 -0.0480 17 FE2 2py 0.0291 -0.0005 -0.0120 -0.0318 -0.0264 0.0764 -0.0354 0.0162 0.0249 -0.0286 18 FE2 2py -0.7163 -0.0295 0.1188 0.8812 0.2063 -1.5593 0.5541 -0.3805 -0.5409 0.4813 19 FE2 2py -0.0913 0.0590 -1.4351 0.1075 -0.3772 0.3947 0.3914 0.6199 -0.0663 0.2022 20 FE2 3d2- -0.0151 -0.0044 -0.0210 0.0008 -0.0334 0.0358 0.0379 -0.0734 0.0350 0.0038 21 FE2 3d2- -0.0308 -0.0081 -0.0238 0.0216 -0.0419 0.0063 0.0631 -0.0428 0.0483 0.0363 22 FE2 3d2- 0.6548 0.1471 0.7125 -0.3560 1.0701 -0.7232 -1.3519 1.8080 -0.7219 -0.9209 23 FE2 3d1- -0.0146 -0.0014 0.0121 0.0117 0.0047 -0.0272 0.0294 -0.0725 -0.0044 0.0129 24 FE2 3d1- -0.0053 -0.0048 -0.0298 -0.0047 -0.0461 0.0623 0.0022 -0.0633 0.0249 -0.0132 25 FE2 3d1- 0.2816 0.1010 0.2624 -0.2929 0.8091 -0.3678 -0.6266 1.3509 -0.8426 -0.7085 26 FE2 4f3- 0.0003 0.0006 0.0011 -0.0003 0.0011 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0002 0.0010 -0.0015 0.0009 -0.0005 -0.0019 0.0015 28 FE2 4f1- -0.0001 -0.0001 -0.0008 0.0005 -0.0016 0.0011 -0.0007 0.0017 0.0022 0.0011 29 H23 1s 0.0094 0.0092 -0.0418 -0.0321 0.0378 0.0146 0.0019 -0.1541 -0.2305 -0.0976 30 H23 1s -0.2052 0.0102 0.0665 -0.0944 0.1495 0.2303 -0.0477 -2.0420 -3.4180 -1.0342 31 O1 2py 0.0669 0.0667 -0.0642 0.0235 0.0407 0.0289 0.0083 -0.0961 0.0994 -0.0958 32 O1 2py 0.1040 0.1449 -0.1597 0.0929 0.1016 0.0661 0.0696 -0.2141 0.2708 -0.2428 33 O1 2py -1.1414 -1.0590 0.9476 -0.5482 -1.6559 0.3157 -0.0696 -0.8164 0.2014 -0.7581 34 O1 3d2- 0.0000 -0.0037 0.0007 -0.0035 -0.0092 0.0053 -0.0071 -0.0111 0.0057 -0.0087 35 O1 3d1- -0.0019 -0.0031 -0.0041 -0.0012 -0.0006 0.0062 0.0068 -0.0011 0.0000 0.0071 36 O23 1s 0.0673 0.0193 -0.0440 -0.0148 -0.0002 0.0363 -0.0619 -0.0802 -0.0294 -0.0454 37 O23 1s -0.1539 -0.0489 0.2503 0.0860 0.1579 -0.4463 0.6989 0.6888 0.3909 0.3201 38 O23 2px -0.0812 0.0974 0.0438 0.0722 0.1045 0.0350 0.0235 0.0001 -0.2567 0.0531 39 O23 2px -0.1485 0.2404 0.1504 0.2016 0.3493 0.1106 0.0396 -0.0440 -0.8037 0.1462 40 O23 2px 0.7090 -0.9796 -0.4464 -1.5473 -0.6999 -1.4940 -0.2644 0.1490 -2.0673 0.3255 41 O23 2py 0.0551 -0.0313 -0.0956 -0.0744 0.0404 -0.0680 0.0405 -0.1717 -0.2822 -0.0865 42 O23 2py 0.0982 -0.0780 -0.1645 -0.2217 0.1258 -0.1958 0.1754 -0.4631 -0.9196 -0.2289 43 O23 2py -1.7473 0.1921 1.6265 1.1333 -0.0169 1.4361 -0.3746 -1.7024 -2.6281 -1.0429 44 O23 2pz -0.1049 -0.0098 -0.1387 0.0349 -0.0838 0.0798 0.0011 0.1554 -0.0583 -0.1366 45 O23 2pz -0.1424 -0.0080 -0.3265 0.1306 -0.2615 0.1635 0.0146 0.3543 -0.1466 -0.3278 46 O23 2pz 1.9505 -0.0177 3.3468 -2.9353 2.9247 0.2752 -0.8158 0.6049 0.5811 -2.1903 47 O23 3d2- -0.0046 0.0024 0.0022 0.0021 0.0031 0.0075 -0.0022 -0.0116 -0.0189 -0.0057 48 O23 3d1- -0.0053 0.0034 -0.0051 0.0088 -0.0069 -0.0078 -0.0042 0.0023 -0.0019 0.0000 49 O23 3d0 0.0067 0.0020 0.0002 0.0003 -0.0008 0.0031 -0.0138 0.0138 0.0000 0.0169 50 O23 3d1+ 0.0004 -0.0061 -0.0006 0.0095 -0.0007 -0.0102 -0.0102 0.0026 -0.0013 -0.0074 51 O23 3d2+ 0.0010 0.0057 0.0008 0.0078 0.0003 0.0118 -0.0057 -0.0071 0.0192 -0.0069 52 N12 1s 0.0206 0.0075 -0.0020 0.0031 0.0084 -0.0263 -0.0823 -0.0460 0.0115 0.0155 53 N12 2px 0.0245 -0.2047 -0.0956 0.1678 0.1440 0.0066 0.0226 0.0035 -0.0092 -0.0926 54 N12 2px 0.0230 -0.6660 -0.0505 0.6135 0.6566 0.0121 0.4374 0.3591 0.0847 -1.4270 55 N12 2py -0.2502 0.1132 -0.0743 -0.2216 0.0595 -0.0267 -0.0403 0.0153 0.0054 0.0042 56 N12 2py -0.7688 0.3338 -0.1133 -0.9588 0.2683 -0.0245 0.4365 0.4632 -0.0350 -0.1376 57 N12 2pz 0.0926 -0.0431 0.1522 0.1097 -0.1671 0.0888 0.0165 -0.0158 -0.1042 0.0604 58 N12 2pz 0.2516 -0.1277 0.2665 0.5010 -0.8509 0.5405 0.8443 0.1928 -0.6871 0.8430 59 N3 2py -0.0778 -0.1737 -0.0194 -0.0155 0.1411 0.0985 -0.0404 -0.0051 0.0227 0.0821 60 N3 2py -0.1988 -0.5089 -0.2146 -0.0419 0.5110 0.4796 -0.1571 -0.1179 -0.0382 1.1720 61 N45 1s 0.0178 0.0054 -0.0493 -0.0272 -0.0159 0.0741 -0.0027 0.0237 -0.0163 -0.0104 62 N45 2px 0.0094 0.0749 0.0287 0.0420 0.0987 0.0322 0.0860 -0.0907 0.0210 0.0250 63 N45 2px -0.2164 0.2599 0.0027 0.4228 0.1605 -0.0227 0.8541 -1.0652 0.4024 0.5137 64 N45 2py 0.0408 -0.0232 -0.0707 -0.0032 -0.0398 -0.0677 -0.0177 0.0118 -0.0059 0.0188 65 N45 2py -0.0214 -0.1176 -0.1829 0.2307 -0.1285 -0.7590 0.0422 -0.0140 0.0446 0.2296 66 N45 2pz 0.0961 0.0352 -0.1915 0.0067 -0.0092 -0.0044 0.0372 0.0211 0.0808 0.0183 67 N45 2pz 0.3608 0.1218 -1.2376 -0.0264 -0.5450 0.7079 0.3510 -0.3272 0.4346 0.2771 68 N6 2py 0.0129 0.0573 -0.0290 0.0730 0.0209 0.0176 -0.0725 0.0746 -0.0007 -0.0159 69 N6 2py 0.1503 0.2641 0.0204 0.2337 0.3072 -0.0311 -0.6781 0.8756 -0.2657 -0.3389 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2735 0.3586 0.7178 0.7927 0.8675 1.0028 1.1129 1.2004 1.2113 1.2270 1 FE1 2py -0.0010 -0.0183 0.0047 0.0170 0.0095 -0.0016 0.0019 0.0061 0.0021 -0.0019 2 FE1 2py -0.0077 -0.1336 0.0347 0.1275 0.0715 -0.0123 0.0144 0.0464 0.0162 -0.0146 3 FE1 2py 0.0073 -0.1439 -0.0155 -0.0725 -0.0240 0.0088 -0.0066 -0.0264 -0.0184 0.0128 4 FE1 2py -0.9704 2.3282 0.3341 0.2460 -0.1589 -0.1765 0.1919 -0.3020 0.3181 -0.0861 5 FE1 2py 0.2808 1.1823 -0.3664 -0.5594 -0.3026 0.2245 -0.0396 0.2763 -0.3393 0.1042 6 FE1 3d2- 0.0423 0.0119 -0.0486 -0.0086 -0.0798 0.4535 0.2120 -0.0698 0.1019 -0.0351 7 FE1 3d2- 0.0405 0.0201 0.1105 0.1740 0.2326 -0.9666 -0.4802 0.1290 -0.2032 0.0698 8 FE1 3d2- -1.0280 -0.9062 0.2327 -0.1923 -0.4235 1.2291 0.5553 0.0153 -0.2502 0.1416 9 FE1 3d1- 0.0315 0.0051 -0.0316 -0.1916 0.0522 -0.2813 -0.0491 -0.1304 0.1918 -0.0751 10 FE1 3d1- 0.0164 0.0465 0.1092 0.5784 -0.0022 0.5513 0.0740 0.2558 -0.4307 0.1714 11 FE1 3d1- 0.2620 -2.2206 -0.4240 -0.7809 -0.1844 -0.7199 -0.2364 0.1271 0.1937 -0.1419 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0001 -0.0006 13 FE1 4f2- -0.0017 -0.0041 -0.0007 -0.0007 -0.0015 0.0015 -0.0010 -0.0006 -0.0018 0.0010 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0025 0.0013 -0.0004 0.0017 0.0011 -0.0017 0.0006 15 FE2 2py -0.0141 0.0128 -0.0188 0.0043 0.0060 -0.0058 0.0026 0.0062 0.0010 -0.0012 16 FE2 2py -0.1044 0.0954 -0.1420 0.0327 0.0455 -0.0446 0.0201 0.0476 0.0078 -0.0097 17 FE2 2py -0.0651 0.0692 0.0924 -0.0226 -0.0322 0.0216 -0.0351 -0.0443 0.0053 0.0055 18 FE2 2py 0.7262 -2.0642 -0.4098 -0.1820 0.0775 0.1454 0.4313 -0.0550 0.1262 -0.0468 19 FE2 2py 1.0623 -0.7648 0.6552 0.1186 -0.3363 0.1414 -0.2675 -0.1110 -0.3334 0.1119 20 FE2 3d2- 0.0405 0.0191 0.0290 0.1321 -0.4183 -0.2033 0.2470 0.1059 -0.0112 -0.0165 21 FE2 3d2- 0.0153 -0.0161 -0.2099 -0.2482 1.0217 0.4579 -0.5858 -0.2611 0.0492 0.0358 22 FE2 3d2- -1.1147 -0.0215 0.1436 0.0423 -1.4719 -0.3540 0.2037 0.6671 0.3155 -0.2577 23 FE2 3d1- -0.0338 -0.0192 -0.1907 0.1248 -0.2568 0.0588 -0.3877 -0.0877 0.1603 -0.0530 24 FE2 3d1- -0.0417 0.0560 0.6263 -0.3330 0.5210 -0.1019 0.9258 0.2003 -0.4091 0.1365 25 FE2 3d1- 1.3927 -1.8266 -0.9609 0.2095 -0.6777 -0.2136 -0.2566 0.3493 0.4971 -0.2895 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0010 0.0016 0.0035 27 FE2 4f2- 0.0032 -0.0015 -0.0017 -0.0006 0.0017 -0.0009 0.0023 0.0023 0.0020 -0.0014 28 FE2 4f1- -0.0020 0.0023 0.0020 -0.0014 -0.0001 -0.0017 -0.0026 -0.0006 0.0012 -0.0009 29 H23 1s -0.0213 0.0016 -0.1382 0.2541 0.0831 0.0712 -0.5740 0.8595 -1.0280 0.2605 30 H23 1s -1.0716 -0.3272 0.1369 -0.3264 0.3170 -0.4673 1.5184 -1.8103 2.3663 -0.6693 31 O1 2py -0.0215 -0.0060 -0.0772 0.1769 -0.0906 0.1022 0.0343 -0.0143 -0.0342 -0.0076 32 O1 2py 0.0081 -0.0173 0.0817 -0.1866 0.0646 -0.0881 -0.0682 -0.0245 0.0089 0.0465 33 O1 2py 0.0864 0.0260 -0.2143 0.2009 0.9308 -0.4659 -0.1203 -0.2519 0.1847 -0.2215 34 O1 3d2- -0.0109 -0.0076 -0.0122 0.0310 -0.0474 0.0440 0.0044 0.0059 0.0061 -0.0070 35 O1 3d1- -0.0038 0.0087 -0.0210 -0.0072 -0.0293 -0.0482 -0.0161 0.0004 -0.0034 -0.0164 36 O23 1s -0.1080 -0.0603 -0.0158 0.0260 0.0064 0.0336 -0.2318 0.0556 -0.1152 0.0401 37 O23 1s 1.7148 0.8686 -0.2765 0.3344 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49 O23 3d0 -0.0130 -0.0068 0.0064 -0.0196 0.0475 -0.0388 -0.0114 -0.0660 0.0876 -0.0234 50 O23 3d1+ 0.0059 -0.0134 0.0383 0.0161 0.0250 0.0215 0.0598 0.0278 -0.0526 -0.0103 51 O23 3d2+ -0.0152 -0.0099 0.0063 -0.0025 -0.0409 0.0222 0.0607 -0.0615 0.0778 -0.0130 52 N12 1s 0.0375 0.0854 0.0387 0.1395 0.0617 -0.0188 -0.0020 -0.0178 0.0264 -0.0092 53 N12 2px 0.0494 0.0316 -0.1336 -0.4583 -0.1924 -0.0745 -0.0984 0.2745 0.0386 0.1994 54 N12 2px 0.1506 0.0322 0.1159 0.4870 0.2232 -0.3865 -0.0886 -0.1942 0.1482 -0.1738 55 N12 2py 0.0170 0.0669 -0.1613 -0.5544 -0.2880 0.0481 -0.0331 0.1294 -0.2903 -0.0330 56 N12 2py -0.4692 -0.1253 0.4160 1.1670 0.3514 -0.2337 -0.0268 -0.0873 0.2109 -0.0032 57 N12 2pz 0.0870 0.1013 -0.2001 -0.5092 -0.1932 0.1951 0.0156 -0.0104 -0.2253 0.1040 58 N12 2pz -0.3610 0.5791 0.3978 0.9907 0.3736 0.0272 0.0598 -0.1313 0.1750 -0.0422 59 N3 2py -0.0336 0.0138 0.0354 0.1174 0.0246 0.0809 0.0607 -0.1046 -0.0440 0.1688 60 N3 2py -0.3676 -0.0679 0.1108 0.1659 -0.0149 0.2221 0.0687 0.0879 -0.0894 -0.0336 61 N45 1s 0.0851 -0.0482 -0.1434 0.0280 0.0441 -0.0201 0.0286 0.0119 0.0150 -0.0053 62 N45 2px 0.0574 0.0244 0.4835 -0.1143 -0.0500 0.1836 -0.2551 0.3709 0.0318 -1.1291 63 N45 2px -0.0294 0.1650 -0.5119 0.0245 0.5337 0.0499 0.1084 -0.4812 -0.0073 0.9015 64 N45 2py 0.0630 -0.0416 0.5685 -0.1139 -0.1934 0.2199 -0.3298 0.0751 0.0588 0.4440 65 N45 2py -0.4832 -0.1409 -1.2447 0.1612 0.3868 -0.0126 0.0737 -0.0776 0.2066 -0.4048 66 N45 2pz -0.1483 0.0218 -0.5448 0.0354 0.2208 -0.0182 0.3283 0.6511 0.1242 -0.2884 67 N45 2pz -0.1068 0.5825 1.1160 -0.1469 -0.1012 0.1121 -0.1328 -0.5510 -0.3981 0.3555 68 N6 2py -0.0135 -0.0324 -0.1352 0.0413 -0.0548 -0.0548 0.0522 -0.5611 -0.6086 -0.3072 69 N6 2py -0.2068 -0.1897 -0.1719 0.0566 -0.2657 -0.0464 -0.0565 0.5934 0.5765 0.1687 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2598 1.2654 1.2920 1.3017 1.3156 1.3197 1.3396 1.4279 1.4675 2.2197 1 FE1 2py 0.0012 -0.0005 -0.0065 -0.0046 -0.0005 0.0059 0.0053 0.0384 0.0114 -0.0442 2 FE1 2py 0.0089 -0.0041 -0.0499 -0.0352 -0.0039 0.0449 0.0402 0.2951 0.0870 -0.3508 3 FE1 2py -0.0009 0.0072 0.0490 0.0515 0.0051 -0.0615 -0.0187 -0.2606 -0.0308 0.4320 4 FE1 2py -0.1017 -0.0438 -0.1450 -0.2014 0.0064 0.3184 -0.1002 0.7666 -1.0281 -0.9038 5 FE1 2py 0.0802 0.0542 0.1309 -0.2773 -0.1740 -0.2237 -0.1807 0.0686 0.1645 -0.2651 6 FE1 3d2- -0.0543 0.0021 -0.2368 -0.1386 -0.0539 -0.0573 0.0834 0.0045 -0.0292 -0.0231 7 FE1 3d2- 0.0932 -0.0036 0.5739 0.3882 0.1466 0.1036 -0.1915 -0.2578 0.1364 0.0974 8 FE1 3d2- 0.3263 -0.0856 -1.0245 0.0839 0.2498 0.3746 0.4024 0.2808 0.4405 0.1627 9 FE1 3d1- -0.1875 -0.0228 -0.1695 -0.3017 -0.1145 0.0897 0.1149 0.0230 0.0471 -0.0570 10 FE1 3d1- 0.3968 0.0644 0.3971 0.7588 0.2641 -0.3289 -0.2481 -0.4134 -0.0395 0.2342 11 FE1 3d1- -0.3376 0.0302 0.5403 -0.4469 -0.3853 -0.1556 0.1724 -0.1358 0.6557 0.2089 12 FE1 4f3- -0.0002 0.0093 0.0005 -0.0009 0.0016 0.0011 0.0007 -0.0002 0.0003 -0.0001 13 FE1 4f2- 0.0007 -0.0008 0.0042 0.0015 0.0010 0.0046 -0.0016 -0.0130 0.0065 0.0079 14 FE1 4f1- 0.0009 0.0004 0.0005 0.0013 0.0001 -0.0039 -0.0030 -0.0117 -0.0059 0.0085 15 FE2 2py 0.0002 0.0000 -0.0082 -0.0017 0.0008 0.0051 0.0088 0.0417 0.0131 0.1108 16 FE2 2py 0.0013 0.0001 -0.0634 -0.0131 0.0065 0.0398 0.0682 0.3246 0.1029 0.8922 17 FE2 2py 0.0070 0.0033 0.0545 0.0019 -0.0147 -0.0563 -0.0679 -0.3034 -0.1599 -1.1214 18 FE2 2py -0.0030 -0.0325 0.0826 0.1312 0.0870 0.1789 0.0826 0.1745 1.2994 1.1982 19 FE2 2py -0.2893 0.0205 -0.2609 -0.0143 -0.0066 -0.1406 0.1257 0.1693 -0.0675 0.3738 20 FE2 3d2- -0.0217 0.0076 -0.0116 -0.0390 -0.0380 -0.0466 0.0558 0.0069 0.0451 0.0562 21 FE2 3d2- 0.0835 -0.0177 0.0565 0.1053 0.0995 0.1013 -0.2065 -0.1597 -0.2781 -0.1473 22 FE2 3d2- -0.1083 -0.0514 0.2647 -0.5368 -0.3204 0.3314 0.3549 0.4358 -0.1233 -0.4894 23 FE2 3d1- -0.0302 0.0088 0.0398 0.0063 -0.0148 -0.0685 -0.0278 -0.0480 -0.0252 -0.0063 24 FE2 3d1- 0.0473 -0.0317 -0.1397 0.0029 0.0676 0.2578 0.1306 0.3429 0.3100 0.0374 25 FE2 3d1- -0.1959 -0.0174 0.4921 -0.1222 -0.1472 0.0851 0.0674 -0.1729 0.6533 0.3674 26 FE2 4f3- -0.0009 0.0085 0.0000 0.0003 -0.0004 0.0015 0.0000 -0.0002 0.0003 0.0011 27 FE2 4f2- 0.0010 0.0009 -0.0019 0.0008 -0.0010 -0.0058 0.0029 0.0082 0.0156 0.0134 28 FE2 4f1- -0.0032 0.0002 -0.0002 -0.0011 -0.0014 -0.0042 -0.0009 -0.0136 -0.0056 -0.0039 29 H23 1s -0.0509 0.0080 -0.5590 -0.6836 -0.2919 0.0549 0.4513 0.3923 0.1629 -0.1404 30 H23 1s -0.1190 -0.0969 0.9469 1.2724 0.7438 0.5297 -0.9664 1.2677 0.2576 -0.4353 31 O1 2py 0.0193 -0.6865 0.0624 -0.1053 0.1890 0.6456 -0.0160 -0.1487 0.0006 -0.0012 32 O1 2py -0.0162 0.9504 -0.0368 0.1482 -0.2858 -1.0544 0.0238 0.1463 -0.0339 -0.0035 33 O1 2py -0.0890 -0.6013 0.2588 0.3172 0.0847 0.1946 -0.4168 -0.5251 -0.1645 0.0366 34 O1 3d2- 0.0118 0.0214 -0.0011 0.0311 -0.0109 -0.0708 -0.0060 -0.0027 -0.0122 -0.3209 35 O1 3d1- -0.0026 0.0016 0.0160 -0.0130 0.0068 0.0056 0.0004 0.0033 -0.0225 -0.4316 36 O23 1s 0.0408 0.0360 0.0689 0.0613 -0.0177 -0.1901 -0.0429 -0.1238 -0.0129 0.5450 37 O23 1s -0.1743 0.0177 -0.2103 -0.2991 -0.1229 -0.0873 -0.0080 -0.3509 -0.0929 1.0046 38 O23 2px -0.0582 -0.8799 -0.0691 -0.1659 -0.1083 -0.9279 0.0806 -0.4625 -0.1653 0.0898 39 O23 2px -0.0677 1.1081 -0.2036 -0.0880 0.1418 1.6237 0.0402 1.1703 0.4157 -0.2584 40 O23 2px 0.1485 -0.9961 -0.0192 0.2673 -0.1432 -0.0073 0.0739 0.6365 0.1842 -0.1902 41 O23 2py -0.1221 0.5168 -0.1618 -0.2886 -0.1668 0.3058 0.0431 -1.1601 -0.2893 0.1585 42 O23 2py -0.0620 -0.7346 -0.2171 -0.0991 0.0812 -0.1014 0.1898 2.4047 0.6631 -0.4476 43 O23 2py -0.0688 0.4188 0.5473 0.7516 0.6613 0.6956 -0.5633 -0.0284 -0.0551 -0.3603 44 O23 2pz -0.1611 0.0015 -0.0760 0.1340 0.0424 -0.0679 0.2346 -0.4044 1.3367 0.0208 45 O23 2pz 0.0838 -0.0167 -0.1538 -0.6405 -0.2258 0.1346 -0.3683 0.7634 -2.6051 -0.4714 46 O23 2pz -0.6803 0.0296 0.9312 0.0860 -0.2367 -0.0842 0.4975 -0.3005 0.7372 -1.1252 47 O23 3d2- 0.0145 -0.0059 -0.0571 -0.0477 -0.0109 -0.0112 0.0460 0.1081 0.0259 -0.0896 48 O23 3d1- 0.0370 0.0000 0.0654 0.0771 0.0160 0.0029 -0.0157 -0.0338 0.1691 -0.4915 49 O23 3d0 0.0090 -0.0068 0.0726 0.0811 0.0441 0.0295 -0.0648 -0.0879 -0.0344 0.0854 50 O23 3d1+ 0.0320 0.0050 0.0270 0.0405 0.0386 -0.0120 -0.0018 -0.0233 0.1206 0.0432 51 O23 3d2+ 0.0037 -0.0069 0.0380 0.0487 0.0210 -0.0846 -0.0278 -0.0637 -0.0290 -0.0651 52 N12 1s -0.0126 0.0023 -0.0104 0.0141 0.0026 -0.0192 0.0090 -0.0187 -0.0149 0.0019 53 N12 2px 0.1201 -0.1916 -0.6236 0.8484 -0.4833 0.2414 -0.1304 -0.0285 -0.0608 -0.0187 54 N12 2px -0.1527 0.2315 0.7959 -0.5608 0.3273 -0.3757 -0.0070 -0.0199 -0.2076 -0.0013 55 N12 2py 0.1765 0.0945 0.0096 -0.3571 0.6020 -0.0624 -0.7599 0.0445 0.1634 0.0065 56 N12 2py -0.0754 -0.0854 0.1383 0.6396 -0.3528 -0.0476 0.6831 -0.2017 -0.2617 0.0049 57 N12 2pz 0.0416 0.0101 0.8637 0.0290 -0.2760 0.1000 0.6872 0.0614 -0.0772 -0.0060 58 N12 2pz 0.1014 -0.0426 -0.7636 0.2739 0.4385 0.1250 -0.6394 -0.0222 -0.2629 -0.0360 59 N3 2py -0.0791 -0.0664 0.2617 -0.2041 -0.6886 0.0302 -0.5455 0.0585 0.1556 0.0182 60 N3 2py 0.1292 0.0526 -0.4038 0.2615 0.6191 0.1039 0.5591 -0.0954 0.0306 0.0020 61 N45 1s 0.0120 0.0026 0.0108 0.0062 -0.0005 -0.0153 -0.0096 -0.0200 0.0025 -0.0017 62 N45 2px 0.0818 -0.0047 0.1000 0.0095 -0.2465 0.1193 -0.0626 -0.0244 0.0235 0.0404 63 N45 2px 0.0239 0.0904 -0.1371 0.1962 0.3283 -0.2852 -0.0471 -0.1433 0.1009 0.1278 64 N45 2py -0.9056 -0.0227 0.0846 0.1281 0.2358 0.0432 -0.0655 0.0992 -0.0825 0.0465 65 N45 2py 0.9221 -0.0076 0.0067 -0.0986 -0.2308 -0.1177 -0.0398 -0.2749 0.0362 -0.0613 66 N45 2pz -0.8056 0.0002 0.2230 0.1786 0.0720 -0.0422 -0.1551 -0.0173 -0.0311 -0.0460 67 N45 2pz 0.6350 0.0267 -0.4623 -0.1590 -0.0517 -0.1135 0.1720 0.1532 -0.2738 -0.0642 68 N6 2py -0.3147 0.0104 -0.1179 0.2164 -0.0113 0.0074 -0.0301 0.0696 -0.0538 -0.0039 69 N6 2py 0.2794 0.0056 0.1899 -0.3749 -0.0731 0.1181 0.0738 -0.0166 -0.0778 -0.1591 Orbital 51 52 Energy 2.2384 2.2519 1 FE1 2py -0.0096 -0.0030 2 FE1 2py -0.0767 -0.0235 3 FE1 2py 0.0969 0.0236 4 FE1 2py -0.3183 0.2297 5 FE1 2py -0.0882 0.0591 6 FE1 3d2- -0.0186 0.0121 7 FE1 3d2- 0.0782 -0.0698 8 FE1 3d2- 0.1247 -0.1288 9 FE1 3d1- 0.0121 -0.0305 10 FE1 3d1- 0.0197 0.0214 11 FE1 3d1- 0.1751 -0.2289 12 FE1 4f3- -0.0054 -0.0032 13 FE1 4f2- 0.0083 -0.0100 14 FE1 4f1- 0.0044 -0.0053 15 FE2 2py 0.0329 -0.0252 16 FE2 2py 0.2649 -0.2031 17 FE2 2py -0.3299 0.2481 18 FE2 2py 0.2919 -0.1225 19 FE2 2py 0.0823 -0.0249 20 FE2 3d2- 0.0041 0.0025 21 FE2 3d2- 0.0033 -0.0323 22 FE2 3d2- -0.0435 -0.0503 23 FE2 3d1- -0.0206 0.0253 24 FE2 3d1- 0.0388 -0.0305 25 FE2 3d1- 0.0330 0.0670 26 FE2 4f3- -0.0040 -0.0028 27 FE2 4f2- -0.0027 0.0077 28 FE2 4f1- 0.0018 -0.0050 29 H23 1s -0.0230 0.0258 30 H23 1s 0.1289 -0.2932 31 O1 2py 0.0089 0.0134 32 O1 2py 0.0111 -0.0429 33 O1 2py -0.1486 0.0215 34 O1 3d2- 0.7374 -0.1062 35 O1 3d1- -0.0941 0.0801 36 O23 1s -0.5850 1.0631 37 O23 1s -0.8292 1.5545 38 O23 2px 0.0569 -0.0533 39 O23 2px -0.0804 0.1147 40 O23 2px -0.0764 -0.2968 41 O23 2py 0.0655 -0.0994 42 O23 2py -0.1167 0.1181 43 O23 2py 0.1559 -0.1114 44 O23 2pz 0.0153 -0.0149 45 O23 2pz -0.1510 0.0910 46 O23 2pz -0.2712 0.1061 47 O23 3d2- -0.1607 -0.8815 48 O23 3d1- -0.1304 0.0030 49 O23 3d0 0.3518 -0.6277 50 O23 3d1+ 0.0408 0.0254 51 O23 3d2+ -0.7403 -0.6595 52 N12 1s 0.0011 -0.0013 53 N12 2px -0.0163 -0.0041 54 N12 2px 0.0129 0.0378 55 N12 2py 0.0187 -0.0170 56 N12 2py -0.0352 0.0235 57 N12 2pz 0.0143 -0.0283 58 N12 2pz -0.0769 0.1250 59 N3 2py 0.0030 -0.0145 60 N3 2py 0.0303 0.0098 61 N45 1s 0.0009 -0.0020 62 N45 2px 0.0019 -0.0197 63 N45 2px 0.0453 0.0287 64 N45 2py 0.0307 -0.0227 65 N45 2py -0.0495 0.0204 66 N45 2pz -0.0296 0.0377 67 N45 2pz 0.0282 -0.0756 68 N6 2py -0.0058 -0.0090 69 N6 2py -0.0076 0.0253 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.143921 0.020713 1809 2udu20 uudd 0.050583 0.002559 1858 u2du20 udud -0.532069 0.283098 1860 u2du20 uudd -0.186957 0.034953 1869 u2du20 0du2 0.052667 0.002774 2062 2uud20 udud 0.082967 0.006884 2113 u2ud20 udud -0.307500 0.094556 2115 u2ud20 uudd -0.108092 0.011684 2470 uud220 udud 0.473644 0.224338 2472 uud220 uudd 0.166440 0.027702 3114 u2dudu d2u0 -0.130147 0.016938 3116 u2dudu u2d0 0.075134 0.005645 3289 u2uddu d2u0 -0.075070 0.005636 3534 uud2du d2u0 0.115798 0.013409 3536 uud2du u2d0 -0.066850 0.004469 4480 2uuu20 ddud -0.059059 0.003488 4502 u2uu20 ddud 0.218451 0.047721 4505 u2uu20 dudd 0.077960 0.006078 4506 u2uu20 uddd 0.178028 0.031694 4546 uuu220 ddud 0.169014 0.028566 4549 uuu220 dudd 0.060320 0.003639 4550 uuu220 uddd 0.137737 0.018971 4686 u22u0d udud 0.050669 0.002567 5120 u2duud d2u0 0.075128 0.005644 5124 u2duuu d2d0 -0.061351 0.003764 5732 uud2ud d2u0 -0.066958 0.004483 5736 uud2uu d2d0 0.054659 0.002988 5936 u2uudd d2u0 0.061354 0.003764 5940 u2uudu d2d0 -0.050075 0.002507 7132 u2du02 udud 0.071007 0.005042 7744 uud202 udud -0.063249 0.004000 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16849.7820985.77 Integral section 0.00 0.00 Orbital transfm. 16.22 16.38 3-part. density 1138.80 1138.99 Integral section 0.77 1.81 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .53E+09 .20E+09 CPU sec: 1374.8 1297.2 2672.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .93E+06 .27E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .16E+06 .12E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .76E+09 .13E+09 CPU sec: 1378.9 1274.3 2653.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .31E+07 .49E+06 CPU sec: 3.0 2.3 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: 94. 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: 94. 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .10E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 33. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.7 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.7 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2757.0 2574.0 5330.9 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007613-0.052112-0.014831-0.170208-0.149382-0.074605-0.246711-0.754993-1.470456 0.012233 2 -0.007987-0.052286-0.015018-0.170246-0.149639-0.074823-0.247222-0.755331-1.472553 0.003252 3 -0.007984-0.052273-0.015017-0.170264-0.149598-0.074820-0.247212-0.755275-1.472442 0.000699 4 -0.007994-0.052257-0.015010-0.170291-0.149576-0.074819-0.247193-0.755243-1.472382 0.000813 5 -0.007993-0.052263-0.015013-0.170282-0.149589-0.074820-0.247199-0.755261-1.472421 0.000047 6 -0.007993-0.052264-0.015012-0.170281-0.149588-0.074819-0.247199-0.755260-1.472417 0.000011 7 -0.007993-0.052264-0.015012-0.170281-0.149588-0.074819-0.247199-0.755261-1.472418 0.000003 8 -0.007993-0.052264-0.015013-0.170281-0.149589-0.074819-0.247199-0.755261-1.472418 0.000001 9 -0.007993-0.052264-0.015013-0.170281-0.149589-0.074819-0.247199-0.755261-1.472418 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00273023 -0.00526288 -0.00799311 VJTIP -0.00950490 -0.00407859 -0.01358348 VJTIM -0.00692917 -0.03175095 -0.03868011 ATVX -0.01045342 -0.00455909 -0.01501251 AIVX -0.10454830 -0.06573283 -0.17028113 VJAIP -0.04199260 -0.03787665 -0.07986924 VJAIM -0.03582195 -0.03389733 -0.06971928 BVATP -0.01468529 -0.00546849 -0.02015378 BVATM -0.01770792 -0.03695764 -0.05466557 BJATP -0.07896766 -0.03669555 -0.11566321 BJATM -0.08347229 -0.04806341 -0.13153571 BJAIP -0.30897177 -0.18049946 -0.48947123 BJAIM -0.12680815 -0.13898131 -0.26578946 Summed: -0.84259364 -0.62982418 -1.47241783 Reference energy: -303.5040977310 E2 (Non-variational): -1.4724178262 Shift correction: -0.0268097114 E2 (Variational): -1.4992275377 Total energy: -305.0033252686 Residual norm: 0.0000000907 Reference weight: 0.73144 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0898318583 One Inactive Excited: -0.4254731584 Two Inactive Excited: -0.9571128095 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.00327526 -0.00001756 -0.00000038 0.00000000 VJTU 1 Mu1.0002 In1.007 0.03481760 0.00003837 -0.00000719 0.00000000 VJTU 1 Mu1.0003 In1.007 0.09373183 -0.00002879 0.00001459 0.00000000 VJTU 1 Mu1.0004 In1.007 0.13636903 0.00015429 -0.00011843 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.15987675 -0.00004672 0.00004054 0.00000000 VJTU 1 Mu1.0006 In1.007 0.21101967 0.00001140 -0.00001573 0.00000000 VJTU 1 Mu1.0007 In1.007 0.21513901 0.00001472 -0.00001198 0.00000000 VJTU 1 Mu1.0008 In1.007 0.23637211 -0.00001085 0.00001214 0.00000000 VJTU 1 Mu1.0009 In1.007 0.25671987 0.00001839 -0.00001039 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26353914 -0.00005791 0.00008833 -0.00000001 VJTU 1 Mu1.0011 In1.007 0.27141093 0.00011680 -0.00007925 -0.00000001 VJTU 1 Mu1.0012 In1.007 0.27937724 -0.00019677 0.00022269 -0.00000004 VJTU 1 Mu1.0013 In1.007 0.28062237 0.00000178 0.00001360 0.00000000 VJTU 1 Mu1.0014 In1.007 0.28627232 0.00003026 -0.00004337 0.00000000 VJTU 1 Mu1.0015 In1.007 0.29801752 -0.00004836 0.00004879 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.02690073 0.00000773 0.00000142 0.00000000 VJTU 1 Mu1.0002 In1.008 0.01119212 0.00003662 -0.00000239 0.00000000 VJTU 1 Mu1.0003 In1.008 0.07010636 -0.00001203 0.00000524 0.00000000 VJTU 1 Mu1.0004 In1.008 0.11274355 0.00012597 -0.00009401 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.13625127 -0.00003898 0.00003642 0.00000000 VJTU 1 Mu1.0006 In1.008 0.18739419 0.00001044 -0.00001641 0.00000000 VJTU 1 Mu1.0007 In1.008 0.19151354 0.00003016 -0.00003382 0.00000000 VJTU 1 Mu1.0008 In1.008 0.21274663 0.00001210 -0.00000085 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23309440 0.00000396 -0.00000524 0.00000000 VJTU 1 Mu1.0010 In1.008 0.23991367 -0.00011552 0.00008374 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.24778545 0.00001418 -0.00000446 0.00000000 VJTU 1 Mu1.0012 In1.008 0.25575176 -0.00008448 0.00006877 -0.00000001 VJTU 1 Mu1.0013 In1.008 0.25699690 0.00004399 -0.00004796 0.00000000 VJTU 1 Mu1.0014 In1.008 0.26264684 -0.00000380 -0.00000110 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27439204 0.00002614 -0.00002726 0.00000000 VJTU 1 Mu1.0016 In1.008 0.28806496 0.00002792 -0.00003132 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29437404 0.00013401 -0.00025859 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.58898614 0.00006777 0.00007522 0.00000001 VJTU 1 Mu1.0002 In1.009 -0.55089329 -0.00022223 -0.00025670 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.49197905 0.00015422 0.00021119 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.44934186 -0.00078312 -0.00100512 0.00000079 VJTU 1 Mu1.0005 In1.009 -0.42583414 0.00027220 0.00033151 0.00000009 VJTU 1 Mu1.0006 In1.009 -0.37469122 -0.00001935 -0.00005384 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.37057187 -0.00001654 -0.00019069 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.34933878 -0.00003327 0.00000461 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32899101 -0.00001379 -0.00000192 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.32217174 0.00037139 0.00046370 0.00000017 VJTU 1 Mu1.0011 In1.009 -0.31429996 -0.00034106 -0.00041700 0.00000014 VJTU 1 Mu1.0012 In1.009 -0.30633365 0.00039835 0.00023863 0.00000010 VJTU 1 Mu1.0013 In1.009 -0.30508851 -0.00012241 -0.00006995 0.00000001 VJTU 1 Mu1.0014 In1.009 -0.29943857 0.00001259 0.00001205 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28769337 0.00005116 0.00005123 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.27402045 0.00003786 0.00002102 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26771136 -0.00010354 -0.00013549 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25964677 0.00010970 -0.00006238 -0.00000001 VJTU 1 Mu1.0019 In1.009 -0.25616668 -0.00009150 -0.00010296 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24752737 0.00007251 0.00007854 0.00000001 VJTU 1 Mu1.0021 In1.009 -0.24525253 -0.00001494 0.00002291 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.24129703 -0.00002528 0.00000101 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23869926 0.00031409 -0.00005617 -0.00000002 VJTU 1 Mu1.0024 In1.009 -0.23779312 0.00002896 -0.00003117 0.00000000 VJTU 1 Mu1.0025 In1.009 -0.22914746 0.00060416 0.00013033 0.00000008 VJTU 1 Mu1.0026 In1.009 -0.22034820 -0.00014707 -0.00009231 0.00000001 VJTU 1 Mu1.0027 In1.009 -0.21184357 0.00002226 0.00004105 0.00000000 VJTU 1 Mu1.0028 In1.009 -0.20480363 0.00030273 0.00022047 0.00000007 VJTU 1 Mu1.0029 In1.009 -0.20412137 -0.00027522 -0.00015908 0.00000004 VJTU 1 Mu1.0030 In1.009 -0.19629427 -0.00006178 -0.00006624 0.00000000 VJTU 1 Mu1.0031 In1.009 -0.19210341 0.00007786 0.00007071 0.00000001 VJTU 1 Mu1.0032 In1.009 -0.18842986 -0.00000973 -0.00003191 0.00000000 VJTU 1 Mu1.0033 In1.009 -0.18487553 -0.00000342 -0.00002157 0.00000000 VJTU 1 Mu1.0034 In1.009 -0.18422351 0.00002713 0.00007081 0.00000000 VJTU 1 Mu1.0035 In1.009 -0.16538865 0.00000254 -0.00000316 0.00000000 VJTU 1 Mu1.0036 In1.009 -0.16451898 -0.00001093 -0.00000744 0.00000000 VJTU 1 Mu1.0037 In1.009 -0.15900956 -0.00002230 -0.00003165 0.00000000 VJTU 1 Mu1.0038 In1.009 -0.15417642 -0.00001488 -0.00002468 0.00000000 VJTU 1 Mu1.0039 In1.009 -0.15323769 -0.00000511 -0.00000864 0.00000000 VJTU 1 Mu1.0040 In1.009 -0.14530903 0.00021474 0.00019036 0.00000004 VJTU 1 Mu1.0041 In1.009 -0.14306680 -0.00002327 -0.00001756 0.00000000 VJTU 1 Mu1.0042 In1.009 -0.13903180 -0.00008005 -0.00001540 0.00000000 VJTU 1 Mu1.0043 In1.009 -0.13523724 0.00001317 -0.00001395 0.00000000 VJTU 1 Mu1.0044 In1.009 -0.12188498 -0.00009133 -0.00006493 0.00000001 VJTU 1 Mu1.0045 In1.009 -0.11580145 0.00001479 -0.00000685 0.00000000 VJTU 1 Mu1.0046 In1.009 -0.10564915 -0.00020256 -0.00013275 0.00000003 VJTU 1 Mu1.0047 In1.009 -0.10336414 0.00005195 0.00003471 0.00000000 VJTU 1 Mu1.0048 In1.009 -0.09418637 0.00002848 0.00002002 0.00000000 VJTU 1 Mu1.0049 In1.009 -0.09066480 -0.00002642 -0.00002575 0.00000000 VJTU 1 Mu1.0050 In1.009 -0.08833892 -0.00004025 0.00000848 0.00000000 VJTU 1 Mu1.0051 In1.009 -0.08764980 0.00002078 -0.00000586 0.00000000 VJTU 1 Mu1.0052 In1.009 -0.08614865 0.00002577 0.00001789 0.00000000 VJTU 1 Mu1.0053 In1.009 -0.08211920 -0.00038284 -0.00017273 0.00000007 VJTU 1 Mu1.0054 In1.009 -0.07186728 -0.00005502 -0.00002126 0.00000000 VJTU 1 Mu1.0055 In1.009 -0.06334556 -0.00003390 -0.00000636 0.00000000 VJTU 1 Mu1.0056 In1.009 -0.05266652 -0.00003335 -0.00001977 0.00000000 VJTU 1 Mu1.0057 In1.009 -0.04602237 -0.00007601 -0.00002383 0.00000000 VJTU 1 Mu1.0058 In1.009 -0.04279618 0.00018179 0.00004497 0.00000001 VJTU 1 Mu1.0059 In1.009 -0.03893339 0.00002020 0.00000424 0.00000000 VJTU 1 Mu1.0060 In1.009 -0.03789239 -0.00004128 -0.00002105 0.00000000 VJTU 1 Mu1.0061 In1.009 -0.03577583 0.00000239 0.00000778 0.00000000 VJTU 1 Mu1.0062 In1.009 -0.03301864 0.00002505 -0.00000142 0.00000000 VJTU 1 Mu1.0063 In1.009 -0.02837391 0.00015593 0.00002846 0.00000000 VJTU 1 Mu1.0064 In1.009 -0.01763070 0.00001121 -0.00000111 0.00000000 VJTU 1 Mu1.0065 In1.009 -0.01307089 -0.00028114 -0.00002319 0.00000001 VJTU 1 Mu1.0066 In1.009 -0.00928699 -0.00020748 -0.00001158 0.00000000 VJTU 1 Mu1.0067 In1.009 -0.00582981 0.00006036 0.00000165 0.00000000 VJTU 1 Mu1.0068 In1.009 0.00217948 -0.00002539 -0.00000023 0.00000000 VJTU 1 Mu1.0069 In1.009 0.00338786 -0.00007100 0.00000250 0.00000000 VJTU 1 Mu1.0070 In1.009 0.00647481 -0.00011339 0.00000002 0.00000000 VJTU 1 Mu1.0071 In1.009 0.00964238 -0.00015979 0.00000840 0.00000000 VJTU 1 Mu1.0072 In1.009 0.01789711 -0.00001919 0.00000128 0.00000000 VJTU 1 Mu1.0073 In1.009 0.02013468 0.00009591 -0.00001202 0.00000000 VJTU 1 Mu1.0074 In1.009 0.02441348 0.00020689 -0.00002358 0.00000000 VJTU 1 Mu1.0075 In1.009 0.02801203 0.00016786 -0.00002878 0.00000000 VJTU 1 Mu1.0076 In1.009 0.03268084 0.00004046 -0.00000543 0.00000000 VJTU 1 Mu1.0077 In1.009 0.03568587 0.00024040 -0.00005086 -0.00000001 VJTU 1 Mu1.0078 In1.009 0.03865176 0.00015407 -0.00002921 0.00000000 VJTU 1 Mu1.0079 In1.009 0.04131652 -0.00005794 0.00001780 0.00000000 VJTU 1 Mu1.0080 In1.009 0.04365324 0.00002323 -0.00000167 0.00000000 VJTU 1 Mu1.0081 In1.009 0.04700638 -0.00047179 0.00003757 -0.00000002 VJTU 1 Mu1.0082 In1.009 0.05373980 -0.00017419 0.00005828 -0.00000001 VJTU 1 Mu1.0083 In1.009 0.06587050 -0.00004948 -0.00005722 0.00000000 VJTU 1 Mu1.0084 In1.009 0.07108926 -0.00019617 0.00008047 -0.00000002 VJTU 1 Mu1.0085 In1.009 0.07239232 0.00015242 -0.00006958 -0.00000001 VJTU 1 Mu1.0086 In1.009 0.07557965 0.00025532 -0.00014043 -0.00000004 VJTU 1 Mu1.0087 In1.009 0.08328336 0.00002109 -0.00003778 0.00000000 VJTU 1 Mu1.0088 In1.009 0.08514251 0.00008094 -0.00006607 -0.00000001 VJTU 1 Mu1.0089 In1.009 0.09126105 -0.00006218 0.00004115 0.00000000 VJTU 1 Mu1.0090 In1.009 0.09364554 0.00018228 -0.00010584 -0.00000002 VJTU 1 Mu1.0091 In1.009 0.09429153 0.00001308 -0.00001411 0.00000000 VJTU 1 Mu1.0092 In1.009 0.09668457 -0.00010274 0.00007726 -0.00000001 VJTU 1 Mu1.0093 In1.009 0.10136221 0.00006653 -0.00005363 0.00000000 VJTU 1 Mu1.0094 In1.009 0.11509175 0.00000823 -0.00001552 0.00000000 VJTU 1 Mu1.0095 In1.009 0.11897164 -0.00002616 0.00001787 0.00000000 VJTU 1 Mu1.0096 In1.009 0.12890273 -0.00000058 -0.00000807 0.00000000 VJTU 1 Mu1.0097 In1.009 0.13260788 0.00007466 -0.00006828 -0.00000001 VJTU 1 Mu1.0098 In1.009 0.13534895 0.00007787 -0.00007030 -0.00000001 VJTU 1 Mu1.0099 In1.009 0.14787285 -0.00006387 0.00005154 0.00000000 VJTU 1 Mu1.0100 In1.009 0.15107578 -0.00009778 0.00005541 -0.00000001 VJTU 1 Mu1.0101 In1.009 0.15185200 0.00007153 -0.00006798 0.00000000 VJTU 1 Mu1.0102 In1.009 0.15282902 -0.00001597 0.00001236 0.00000000 VJTU 1 Mu1.0103 In1.009 0.15964183 0.00001658 -0.00001090 0.00000000 VJTU 1 Mu1.0104 In1.009 0.16032684 0.00000971 -0.00001150 0.00000000 VJTU 1 Mu1.0105 In1.009 0.16986535 0.00010286 -0.00011545 -0.00000001 VJTU 1 Mu1.0106 In1.009 0.17529669 -0.00002921 0.00005496 0.00000000 VJTU 1 Mu1.0107 In1.009 0.17875399 0.00006889 -0.00006158 0.00000000 VJTU 1 Mu1.0108 In1.009 0.18684321 0.00001723 -0.00002023 0.00000000 VJTU 1 Mu1.0109 In1.009 0.19031036 -0.00019703 0.00014119 -0.00000003 VJTU 1 Mu1.0110 In1.009 0.19349384 -0.00013525 0.00010553 -0.00000001 VJTU 1 Mu1.0111 In1.009 0.19882921 -0.00007870 0.00007642 -0.00000001 VJTU 1 Mu1.0112 In1.009 0.19955823 -0.00004778 0.00006620 0.00000000 VJTU 1 Mu1.0113 In1.009 0.20114877 -0.00006176 0.00005799 0.00000000 VJTU 1 Mu1.0114 In1.009 0.20209911 -0.00005440 0.00008282 0.00000000 VJTU 1 Mu1.0115 In1.009 0.20644250 0.00006473 -0.00008071 -0.00000001 VJTU 1 Mu1.0116 In1.009 0.20871315 -0.00001913 0.00000440 0.00000000 VJTU 1 Mu1.0117 In1.009 0.20940254 -0.00001765 0.00000131 0.00000000 VJTU 1 Mu1.0118 In1.009 0.21119879 0.00000476 -0.00000109 0.00000000 VJTU 1 Mu1.0119 In1.009 0.21759658 -0.00002914 0.00000348 0.00000000 VJTU 1 Mu1.0120 In1.009 0.22085358 0.00004014 -0.00006059 0.00000000 VJTU 1 Mu1.0121 In1.009 0.22147368 0.00002365 -0.00006094 0.00000000 VJTU 1 Mu1.0122 In1.009 0.22508663 -0.00013444 0.00010929 -0.00000001 VJTU 1 Mu1.0123 In1.009 0.23248556 -0.00013955 0.00016806 -0.00000002 VJTU 1 Mu1.0124 In1.009 0.23747049 -0.00007408 0.00007105 -0.00000001 VJTU 1 Mu1.0125 In1.009 0.24094699 -0.00006012 0.00004260 0.00000000 VJTU 1 Mu1.0126 In1.009 0.24436864 0.00000229 -0.00000356 0.00000000 VJTU 1 Mu1.0127 In1.009 0.24758979 -0.00002883 0.00000298 0.00000000 VJTU 1 Mu1.0128 In1.009 0.25073761 0.00000831 -0.00000771 0.00000000 VJTU 1 Mu1.0129 In1.009 0.25696740 -0.00014954 0.00021347 -0.00000003 VJTU 1 Mu1.0130 In1.009 0.25989483 -0.00018200 0.00018661 -0.00000003 VJTU 1 Mu1.0131 In1.009 0.26388880 0.00008388 -0.00012921 -0.00000001 VJTU 1 Mu1.0132 In1.009 0.26967945 0.00006866 -0.00010798 -0.00000001 VJTU 1 Mu1.0133 In1.009 0.27039513 0.00011366 -0.00016074 -0.00000002 VJTU 1 Mu1.0134 In1.009 0.27585040 0.00012654 -0.00018729 -0.00000002 VJTU 1 Mu1.0135 In1.009 0.27980472 -0.00012580 0.00018312 -0.00000002 VJTU 1 Mu1.0136 In1.009 0.28205321 0.00035590 -0.00049234 -0.00000018 VJTU 1 Mu1.0137 In1.009 0.28800950 0.00026461 -0.00035211 -0.00000009 VJTU 1 Mu1.0138 In1.009 0.28916011 0.00005479 -0.00008363 0.00000000 VJTU 1 Mu1.0139 In1.009 0.29067115 -0.00043096 0.00062723 -0.00000027 VJTU 1 Mu1.0140 In1.009 0.29469101 -0.00004833 0.00007627 0.00000000 VJTU 1 Mu1.0141 In1.009 0.29827123 0.00001921 -0.00001399 0.00000000 VJTU 1 Mu1.0142 In1.009 0.29880967 0.00032154 -0.00046871 -0.00000015 VJTU 1 Mu1.0001 In1.010 -0.66395249 -0.00004501 -0.00004525 0.00000000 VJTU 1 Mu1.0002 In1.010 -0.62585963 0.00016749 0.00019812 0.00000003 VJTU 1 Mu1.0003 In1.010 -0.56694540 -0.00002267 -0.00000994 0.00000000 VJTU 1 Mu1.0004 In1.010 -0.52430820 -0.00018954 -0.00015041 0.00000003 VJTU 1 Mu1.0005 In1.010 -0.50080048 0.00010589 0.00010601 0.00000001 VJTU 1 Mu1.0006 In1.010 -0.44965756 -0.00004994 -0.00003182 0.00000000 VJTU 1 Mu1.0007 In1.010 -0.44553822 0.00009794 0.00022950 0.00000002 VJTU 1 Mu1.0008 In1.010 -0.42430512 0.00007892 0.00008777 0.00000001 VJTU 1 Mu1.0009 In1.010 -0.40395736 0.00002334 -0.00001336 0.00000000 VJTU 1 Mu1.0010 In1.010 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0.00000818 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.05943838 -0.00026917 0.00004587 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09342154 0.00006752 0.00008948 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.16374191 -0.00004845 -0.00003287 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21141833 -0.00032203 0.00038175 -0.00000012 VJTIP 2 Mu2.0013 In2.006 In1.014 0.22551930 0.00141236 -0.00151811 -0.00000214 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27053878 0.00015021 0.00022048 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28302751 -0.00003818 -0.00004667 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56396152 -0.00016848 -0.00021783 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51502218 -0.00000094 -0.00004099 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.47161818 -0.00014619 -0.00020608 0.00000003 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.42193885 -0.00023494 -0.00023485 0.00000006 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35623275 0.00084234 0.00120836 0.00000102 VJTIP 2 Mu2.0006 In2.006 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In2.006 In1.017 0.16686072 0.00312376 -0.00304375 -0.00000951 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21188020 0.00019648 -0.00042612 -0.00000008 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22436893 -0.00024846 0.00033219 -0.00000008 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27322596 -0.00002706 0.00003177 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23379690 -0.00033222 0.00042441 -0.00000014 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28273624 0.00118209 -0.00163544 -0.00000193 VJTIP 2 Mu2.0001 In2.007 In1.008 0.21017142 0.00016357 -0.00019173 -0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25911076 -0.00046415 0.00062115 -0.00000029 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35191399 0.00015788 0.00019375 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30297465 -0.00079812 -0.00094176 0.00000075 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.25957065 0.00002230 -0.00001832 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.20989132 0.00056501 0.00061437 0.00000035 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14418522 -0.00000388 0.00000992 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09555631 0.00022223 0.00012560 0.00000003 VJTIP 2 Mu2.0007 In2.007 In1.009 0.11351974 -0.00012709 0.00001492 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.18928456 0.00039008 -0.00035382 -0.00000014 VJTIP 2 Mu2.0009 In2.007 In1.009 0.25798229 -0.00158930 0.00170275 -0.00000271 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29196545 0.00037288 -0.00043797 -0.00000016 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.42688033 0.00027031 0.00031198 0.00000008 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.37794099 -0.00107204 -0.00140643 0.00000151 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.33453699 0.00001040 0.00000390 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.28485766 -0.00058873 -0.00074583 0.00000044 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.21915157 -0.00024581 -0.00027863 0.00000007 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17052266 -0.00061450 -0.00049848 0.00000031 VJTIP 2 Mu2.0007 In2.007 In1.010 0.03855339 0.00001677 0.00000938 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 0.11431822 0.00030476 -0.00018228 -0.00000006 VJTIP 2 Mu2.0009 In2.007 In1.010 0.18301594 -0.00109476 0.00088139 -0.00000096 VJTIP 2 Mu2.0010 In2.007 In1.010 0.21699911 0.00022368 -0.00015311 -0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.010 0.28731947 0.00005460 -0.00039016 -0.00000002 VJTIP 2 Mu2.0001 In2.007 In1.011 -0.43993717 0.00006142 0.00007513 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.011 -0.39099783 -0.00010107 -0.00011921 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.011 -0.34759383 -0.00039592 -0.00049163 0.00000019 VJTIP 2 Mu2.0004 In2.007 In1.011 -0.29791450 0.00163774 0.00210324 0.00000344 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.23220841 -0.00001352 -0.00001023 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.18357950 -0.00031227 -0.00034543 0.00000011 VJTIP 2 Mu2.0007 In2.007 In1.011 0.02549655 -0.00058612 0.00008307 -0.00000005 VJTIP 2 Mu2.0008 In2.007 In1.011 0.10126138 -0.00005171 0.00004415 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.16995910 0.00061308 -0.00058090 -0.00000036 VJTIP 2 Mu2.0010 In2.007 In1.011 0.20394227 -0.00014963 0.00012454 -0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27426263 0.00002720 0.00010040 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51082509 0.00020594 0.00024990 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46188575 -0.00080023 -0.00110829 0.00000089 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.41848175 -0.00033356 -0.00044207 0.00000015 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.36880242 0.00079883 0.00110023 0.00000088 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30309632 -0.00006261 -0.00002423 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25446741 -0.00063121 -0.00068512 0.00000043 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.04539136 -0.00052542 -0.00015093 0.00000008 VJTIP 2 Mu2.0008 In2.007 In1.012 0.03037346 -0.00017388 0.00004492 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.09907119 0.00163177 -0.00115152 -0.00000188 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13305435 -0.00038947 0.00038763 -0.00000015 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20337472 0.00006032 -0.00017993 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0.00001267 -0.00023096 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.013 0.24019166 -0.00015896 0.00020658 -0.00000003 VJTIP 2 Mu2.0013 In2.007 In1.013 0.25429263 0.00072640 -0.00106361 -0.00000077 VJTIP 2 Mu2.0014 In2.007 In1.013 0.29931211 -0.00005202 -0.00060928 0.00000003 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.55492221 -0.00016472 -0.00015354 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50598286 0.00013159 0.00016413 0.00000002 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46257887 -0.00112584 -0.00159028 0.00000179 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41289954 0.00138523 0.00194180 0.00000269 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34719344 0.00062004 0.00102224 0.00000063 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29856453 -0.00048486 -0.00050500 0.00000024 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.08948848 -0.00150794 -0.00075151 0.00000113 VJTIP 2 Mu2.0008 In2.007 In1.014 -0.01372366 0.00001343 0.00000583 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.05497407 -0.00035616 0.00020253 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08895723 0.00006894 -0.00000153 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.15927760 0.00005322 -0.00030254 -0.00000002 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20695402 0.00010886 -0.00056775 -0.00000006 VJTIP 2 Mu2.0013 In2.007 In1.014 0.22105499 -0.00050223 0.00032630 -0.00000016 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26607447 -0.00001920 -0.00042806 0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27856321 0.00025206 -0.00027310 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56842583 0.00031092 0.00039738 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51948648 -0.00081098 -0.00105364 0.00000085 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47608249 -0.00051577 -0.00071917 0.00000037 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42640316 0.00138594 0.00185522 0.00000257 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.36069706 -0.00048649 -0.00074067 0.00000036 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31206815 -0.00029336 -0.00029154 0.00000009 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.10299210 0.00043546 0.00022563 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.02722728 0.00000220 -0.00000577 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.04147045 0.00054227 -0.00019139 -0.00000010 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07545361 -0.00014111 0.00007056 -0.00000001 VJTIP 2 Mu2.0011 In2.007 In1.015 0.14577398 0.00004093 -0.00006453 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19345040 0.00017128 0.00010840 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.20755137 -0.00050003 0.00069390 -0.00000035 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25257085 -0.00005429 0.00004411 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26505959 0.00047267 -0.00049979 -0.00000024 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.60117992 0.00047556 0.00064238 0.00000031 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.55224057 -0.00035137 -0.00049800 0.00000017 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50883657 0.00072453 0.00108925 0.00000079 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45915725 -0.00031210 -0.00049670 0.00000016 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.39345115 -0.00050463 -0.00071562 0.00000036 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34482224 -0.00048063 -0.00044222 0.00000021 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.13574619 -0.00035450 -0.00026494 0.00000009 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.05998136 0.00024268 0.00004848 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.00871636 0.00006820 -0.00002965 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04269953 -0.00001960 0.00003536 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.11301989 -0.00003336 -0.00013784 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16069631 0.00038967 -0.00017770 -0.00000007 VJTIP 2 Mu2.0013 In2.007 In1.016 0.17479728 -0.00169777 0.00167564 -0.00000284 VJTIP 2 Mu2.0014 In2.007 In1.016 0.21981677 -0.00023306 -0.00004339 0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23230550 -0.00037977 0.00062168 -0.00000024 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28116253 -0.00030244 0.00047584 -0.00000014 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61358079 0.00022546 0.00027261 0.00000006 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56464144 -0.00037605 -0.00040815 0.00000015 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.52123745 -0.00038975 -0.00061532 0.00000024 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.47155812 0.00067835 0.00095203 0.00000065 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40585202 0.00001171 0.00003652 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35722311 -0.00110268 -0.00153356 0.00000169 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.14814706 -0.00162726 -0.00124145 0.00000202 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.07238224 0.00017970 0.00005259 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.017 -0.00368451 0.00005603 0.00000764 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03029865 -0.00002158 0.00000519 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.10061902 0.00001125 0.00009942 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.14829544 0.00037225 -0.00065043 -0.00000024 VJTIP 2 Mu2.0013 In2.007 In1.017 0.16239641 -0.00171568 0.00154173 -0.00000265 VJTIP 2 Mu2.0014 In2.007 In1.017 0.20741589 -0.00018055 0.00071691 -0.00000013 VJTIP 2 Mu2.0015 In2.007 In1.017 0.21990463 -0.00014625 0.00012138 -0.00000002 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26876166 -0.00025889 0.00035177 -0.00000009 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19253390 -0.00019934 0.00022858 -0.00000005 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24147324 0.00075942 -0.00097937 -0.00000074 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28487724 0.00010081 -0.00013972 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.16890842 0.00018627 -0.00020387 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.21784776 -0.00039022 0.00048159 -0.00000019 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26125176 -0.00009580 0.00015128 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.39317699 0.00004346 0.00003979 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34423765 -0.00040408 -0.00049093 0.00000020 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.30083365 -0.00007784 -0.00009191 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.25115432 0.00011743 0.00008338 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.18544822 -0.00014019 -0.00017644 0.00000002 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13681931 0.00030213 0.00023622 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.07225674 -0.00003726 0.00001796 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.14802156 0.00007412 -0.00008540 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.21671929 -0.00048364 0.00062538 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25070245 0.00009413 -0.00005899 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46814333 0.00017592 0.00022866 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.41920399 -0.00064020 -0.00089434 0.00000057 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.37579999 -0.00006697 -0.00010048 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32612066 0.00005884 0.00010305 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.26041457 0.00019566 0.00026537 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.21178565 0.00000099 -0.00002757 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.00270960 -0.00013695 -0.00000215 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.07305522 0.00009128 -0.00004029 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 0.14175295 -0.00063364 0.00047538 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17573611 0.00014760 -0.00015682 -0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.010 0.24605647 -0.00004668 -0.00018535 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29373290 -0.00013324 0.00002562 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48120017 -0.00002212 -0.00003890 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43226083 0.00005798 0.00010267 0.00000001 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38885683 0.00017806 0.00026093 0.00000005 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33917750 0.00000891 -0.00007527 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27347141 0.00003450 0.00003934 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22484249 0.00018094 0.00021253 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.01576644 0.00014652 0.00001398 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.05999838 -0.00008107 0.00003133 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.12869611 0.00049125 -0.00034751 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16267927 -0.00012640 0.00016953 -0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23299963 0.00006090 0.00017133 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28067606 0.00014870 -0.00000230 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 0.29477702 -0.00048265 0.00052200 -0.00000025 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55208809 0.00004693 0.00004199 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50314875 -0.00035565 -0.00051360 0.00000018 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45974475 0.00028642 0.00043492 0.00000012 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.41006542 -0.00026551 -0.00038828 0.00000010 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34435932 0.00019258 0.00029035 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29573041 0.00006025 0.00005845 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.08665436 0.00001128 0.00000841 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.01088954 -0.00022529 -0.00001645 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.05780819 0.00122699 -0.00046868 -0.00000058 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09179135 -0.00028433 0.00018779 -0.00000005 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16211172 0.00001611 -0.00002507 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.20978814 -0.00011133 0.00013714 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.012 0.22388911 0.00064809 -0.00074520 -0.00000048 VJTIP 2 Mu2.0014 In2.008 In1.012 0.26890859 -0.00010681 0.00019465 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28139733 0.00009467 -0.00014077 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56294757 0.00015938 0.00028517 0.00000005 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51400822 -0.00044080 -0.00065540 0.00000029 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.47060423 0.00001932 0.00000652 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.42092490 0.00006559 0.00004509 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35521880 -0.00028158 -0.00044644 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30658989 0.00010236 0.00011325 0.00000001 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.09751384 -0.00007705 -0.00004796 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.02174902 -0.00011035 -0.00001652 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.04694871 0.00079304 -0.00025155 -0.00000020 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08093187 -0.00020328 0.00013338 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15125224 0.00007264 -0.00015656 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.19892866 0.00027054 -0.00030919 -0.00000008 VJTIP 2 Mu2.0013 In2.008 In1.013 0.21302963 -0.00097843 0.00112029 -0.00000110 VJTIP 2 Mu2.0014 In2.008 In1.013 0.25804911 -0.00026701 0.00047477 -0.00000013 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27053785 0.00012352 -0.00018062 -0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59618521 0.00003627 0.00014577 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54724586 -0.00018229 -0.00028950 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.50384186 0.00018241 0.00028702 0.00000005 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45416254 -0.00015276 -0.00032983 0.00000005 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38845644 -0.00011103 -0.00016016 0.00000002 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33982753 -0.00000131 -0.00001610 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.13075148 0.00036389 0.00025014 0.00000009 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.05498665 0.00010704 0.00003506 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.01371107 -0.00030152 0.00002484 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.04769424 0.00008497 0.00003666 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.11801460 -0.00005099 0.00016058 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.16569102 -0.00010855 0.00027087 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.014 0.17979199 0.00036616 -0.00027979 -0.00000010 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22481148 0.00013227 -0.00014270 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23730021 0.00000001 -0.00001865 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28615724 -0.00036566 0.00052881 -0.00000019 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60968883 0.00009797 0.00008897 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.56074948 -0.00046763 -0.00061017 0.00000029 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51734549 0.00004779 0.00006103 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46766616 -0.00108620 -0.00153351 0.00000167 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.40196006 0.00018955 0.00028060 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.35333115 0.00001373 -0.00000336 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.14425510 -0.00016651 -0.00012261 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.06849027 -0.00010871 -0.00004535 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.00020745 0.00038859 -0.00000050 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03419062 -0.00009110 0.00000192 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.10451098 -0.00002495 -0.00006176 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.15218740 -0.00004986 -0.00003492 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.16628837 0.00016431 -0.00020620 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21130786 -0.00002143 0.00005683 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22379659 -0.00003211 0.00002348 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27265362 -0.00072930 0.00080382 -0.00000059 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.64244291 0.00017567 0.00022528 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.59350357 -0.00016372 -0.00028117 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.55009957 0.00003066 0.00002308 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.50042024 0.00105047 0.00150573 0.00000158 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.43471415 0.00028809 0.00042660 0.00000012 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.38608524 -0.00012684 -0.00021225 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.17700918 -0.00008593 -0.00006277 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.10124436 -0.00016159 -0.00009555 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.03254664 0.00062805 0.00012988 0.00000008 VJTIP 2 Mu2.0010 In2.008 In1.016 0.00143653 -0.00015594 0.00000159 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 0.07175689 0.00002086 -0.00003957 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.11943332 -0.00012954 0.00007303 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.016 0.13353428 0.00061625 -0.00053080 -0.00000033 VJTIP 2 Mu2.0014 In2.008 In1.016 0.17855377 -0.00002711 0.00008909 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19104250 -0.00004767 0.00004560 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.23989953 0.00051024 -0.00075286 -0.00000038 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.65484379 0.00009709 0.00011208 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.60590444 -0.00024446 -0.00023208 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.56250045 0.00031134 0.00045061 0.00000014 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.51282112 0.00075382 0.00094314 0.00000071 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.44711502 0.00014450 0.00022770 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.39848611 -0.00001256 0.00000201 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.18941006 0.00023767 0.00022355 0.00000005 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.11364523 -0.00007852 -0.00005409 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.04494751 0.00046355 0.00013391 0.00000006 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.01096434 -0.00010786 -0.00001338 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.05935602 0.00002863 0.00008077 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.10703244 -0.00016187 0.00019578 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.017 0.12113341 0.00077243 -0.00055864 -0.00000043 VJTIP 2 Mu2.0014 In2.008 In1.017 0.16615290 0.00001104 -0.00011864 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.017 0.17864163 -0.00000553 0.00002524 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.22749866 0.00039305 -0.00052657 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17391059 -0.00031109 0.00032647 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22284993 0.00115300 -0.00143759 -0.00000166 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26625393 0.00000237 0.00000765 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15028511 0.00006149 -0.00005045 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19922446 -0.00004227 0.00003985 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24262845 -0.00037904 0.00048122 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29230778 0.00136120 -0.00191396 -0.00000261 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41180030 0.00026618 0.00034747 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36286095 -0.00074379 -0.00088038 0.00000065 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31945696 -0.00002787 -0.00002701 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26977763 -0.00082444 -0.00090549 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20407153 0.00110604 0.00115526 0.00000128 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15544262 -0.00033661 -0.00029379 0.00000010 VJTIP 2 Mu2.0007 In2.009 In1.009 0.05363343 -0.00034314 0.00012520 -0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.009 0.12939826 0.00017329 -0.00013891 -0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.009 0.19809598 -0.00123621 0.00132601 -0.00000164 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23207915 0.00029298 -0.00035847 -0.00000011 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48676664 0.00036843 0.00044775 0.00000016 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.43782730 -0.00088209 -0.00113098 0.00000100 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39442330 -0.00020150 -0.00025524 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34474397 0.00040668 0.00048923 0.00000020 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27903787 -0.00089315 -0.00116842 0.00000104 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23040896 0.00023851 0.00028927 0.00000007 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.02133291 0.00024977 0.00003687 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.010 0.05443191 0.00001010 -0.00000460 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.12312964 0.00016458 -0.00010187 -0.00000002 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15711280 -0.00007388 0.00005839 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.22743317 0.00006678 -0.00001551 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27510959 0.00007703 -0.00011723 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.010 0.28921056 -0.00025901 0.00037981 -0.00000010 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.49982348 0.00025845 0.00037225 0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45088414 -0.00014496 -0.00023370 0.00000003 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40748014 0.00083361 0.00113106 0.00000094 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35780081 -0.00126277 -0.00163231 0.00000206 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29209471 0.00004084 0.00003654 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24346580 -0.00005731 -0.00007263 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.03438975 0.00000600 -0.00000122 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.04137507 -0.00010502 0.00002788 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11007280 0.00049784 -0.00034575 -0.00000017 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14405596 -0.00010053 0.00007853 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21437633 -0.00004031 0.00000510 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26205275 -0.00009944 0.00013082 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.011 0.27615372 0.00039435 -0.00052498 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57071140 0.00030298 0.00041896 0.00000013 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52177205 -0.00062936 -0.00081684 0.00000051 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47836806 0.00061122 0.00085250 0.00000052 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42868873 -0.00002969 -0.00004013 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36298263 -0.00083980 -0.00119008 0.00000100 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31435372 0.00013432 0.00017492 0.00000002 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.10527767 0.00025253 0.00017123 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.02951284 -0.00028891 -0.00005983 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.012 0.03918488 0.00178622 -0.00048210 -0.00000086 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07316804 -0.00043529 0.00021138 -0.00000009 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14348841 0.00005641 -0.00003572 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19116483 0.00009674 -0.00010706 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.20526580 -0.00019356 0.00021716 -0.00000004 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25028528 -0.00022730 0.00029422 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26277402 0.00009079 -0.00011965 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58157088 -0.00051868 -0.00071774 0.00000037 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53263153 -0.00050098 -0.00063555 0.00000032 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48922753 -0.00021148 -0.00028056 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43954820 0.00081715 0.00111460 0.00000091 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37384211 0.00135381 0.00185245 0.00000251 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32521320 -0.00046148 -0.00064914 0.00000030 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.11613715 -0.00046148 -0.00033986 0.00000016 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.04037232 -0.00011838 -0.00003220 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.02832540 0.00038244 -0.00007482 -0.00000003 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06230857 -0.00007042 0.00002510 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13262893 0.00002236 0.00000909 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18030535 -0.00015659 0.00017348 -0.00000003 VJTIP 2 Mu2.0013 In2.009 In1.013 0.19440632 0.00066330 -0.00076965 -0.00000051 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23942581 0.00005333 -0.00006227 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.013 0.25191454 0.00014647 -0.00018710 -0.00000003 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61480851 -0.00123707 -0.00170296 0.00000211 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56586917 -0.00047448 -0.00062800 0.00000030 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52246517 0.00157622 0.00224030 0.00000353 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47278584 -0.00022715 -0.00023785 0.00000005 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40707975 -0.00063068 -0.00092669 0.00000058 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35845084 -0.00018275 -0.00033431 0.00000006 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.14937478 0.00015597 0.00014932 0.00000002 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.07360996 0.00004665 0.00002875 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 -0.00491224 -0.00057048 -0.00002130 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02907093 0.00018770 -0.00004623 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.09939129 -0.00002127 0.00001285 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.14706772 -0.00016455 0.00016194 -0.00000003 VJTIP 2 Mu2.0013 In2.009 In1.014 0.16116868 0.00062125 -0.00068789 -0.00000043 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20618817 0.00028025 -0.00033672 -0.00000009 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21867690 0.00020062 -0.00023636 -0.00000005 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26753393 -0.00001657 0.00002607 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62831213 0.00118859 0.00164970 0.00000196 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57937279 -0.00035604 -0.00040314 0.00000014 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53596879 -0.00015769 -0.00023324 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48628946 -0.00072733 -0.00095439 0.00000069 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.42058337 -0.00025079 -0.00034399 0.00000009 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.37195446 0.00017092 0.00028199 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.16287841 0.00009375 0.00008134 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.08711358 -0.00009180 -0.00005441 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.01841586 0.00078915 0.00010069 0.00000008 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01556731 -0.00022757 0.00002578 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.08588767 0.00003206 -0.00000767 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13356410 0.00013565 -0.00012290 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.015 0.14766506 -0.00048506 0.00048761 -0.00000024 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19268455 -0.00018225 0.00021260 -0.00000004 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20517328 -0.00011878 0.00012532 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25403031 0.00032706 -0.00038223 -0.00000013 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.66106622 0.00115159 0.00156889 0.00000181 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.61212688 0.00008365 0.00017938 0.00000002 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56872288 0.00000000 -0.00004972 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51904355 -0.00063812 -0.00085823 0.00000055 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.45333745 -0.00101324 -0.00143098 0.00000145 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.40470854 0.00040461 0.00059995 0.00000024 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.19563249 0.00037641 0.00040092 0.00000015 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.11986767 -0.00016185 -0.00012575 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.05116994 0.00121123 0.00042613 0.00000052 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01718678 -0.00033304 -0.00003920 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.016 0.05313358 0.00002242 -0.00000178 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.10081001 0.00017157 -0.00013076 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.016 0.11491097 -0.00055257 0.00045655 -0.00000025 VJTIP 2 Mu2.0014 In2.009 In1.016 0.15993046 -0.00023060 0.00025281 -0.00000006 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17241919 0.00004167 -0.00003709 0.00000000 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22127622 0.00009765 -0.00009613 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.67346709 -0.00001234 -0.00003682 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62452775 -0.00054395 -0.00073049 0.00000040 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.58112375 0.00144886 0.00206551 0.00000299 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.53144442 -0.00060792 -0.00075273 0.00000046 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.46573833 -0.00121175 -0.00168890 0.00000205 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41710942 0.00018733 0.00023267 0.00000004 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.20803336 0.00041116 0.00046081 0.00000019 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.13226854 -0.00014240 -0.00011044 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.06357082 0.00079523 0.00032539 0.00000026 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02958765 -0.00018515 -0.00003361 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.04073271 0.00001139 -0.00001063 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.08840914 0.00001782 -0.00001518 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.10251010 0.00002378 -0.00002479 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 0.14752959 0.00001953 -0.00002499 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16001832 0.00023272 -0.00021712 -0.00000005 VJTIP 2 Mu2.0016 In2.009 In1.017 0.20887535 0.00001990 -0.00001018 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 0.29469104 -0.00043246 0.00057224 -0.00000025 VJTIM 1 Mu1.0001 In1.009 In1.008 0.28329837 0.00007936 -0.00005700 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 0.23195750 0.00003654 -0.00006588 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.20833203 0.00000995 -0.00002548 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.35375338 -0.00024635 -0.00026574 0.00000007 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22471375 -0.00004094 -0.00002245 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17515435 0.00000485 0.00002671 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13329685 0.00001505 0.00000826 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08465037 0.00012983 0.00007415 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09360401 -0.00002756 0.00001057 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14234919 0.00002571 -0.00001758 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14985526 -0.00053762 0.00042425 -0.00000023 VJTIM 1 Mu1.0009 In1.010 In1.009 0.15339824 -0.00045336 0.00037769 -0.00000017 VJTIM 1 Mu1.0001 In1.011 In1.007 0.21890066 -0.00005067 0.00005266 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.19527519 0.00011369 -0.00008948 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.36681022 -0.00020567 -0.00026408 0.00000005 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.23777059 -0.00000508 0.00001708 0.00000000 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0.00021920 -0.00000728 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.05432601 0.00053562 -0.00017082 -0.00000009 VJTIM 1 Mu1.0008 In1.011 In1.010 0.06183207 -0.00000919 0.00000114 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 0.06537505 -0.00004616 0.00000712 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29443031 -0.00037940 0.00047430 -0.00000018 VJTIM 1 Mu1.0001 In1.012 In1.007 0.14801275 0.00009710 -0.00007520 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27705238 -0.00008255 0.00007482 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.008 0.12438727 0.00005472 -0.00000268 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25342690 0.00007159 -0.00006199 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.43769814 -0.00014760 -0.00012727 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30865850 -0.00004178 -0.00000487 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.25909911 0.00002648 0.00003348 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21724161 -0.00002938 -0.00001563 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16859512 -0.00024191 -0.00021021 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.009 0.00965925 -0.00011201 0.00000751 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05840443 -0.00036138 0.00012686 -0.00000005 VJTIM 1 Mu1.0008 In1.012 In1.009 0.06591050 -0.00024343 0.00009197 -0.00000002 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06945348 -0.00025186 0.00010374 -0.00000003 VJTIM 1 Mu1.0010 In1.012 In1.009 0.29850873 0.00013973 -0.00018102 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.51266448 0.00009784 0.00003957 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38362485 -0.00001303 0.00001494 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33406545 -0.00003934 -0.00002478 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29220795 -0.00009917 -0.00012153 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24356147 -0.00009071 -0.00012825 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06530709 0.00005590 0.00002681 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.01656191 0.00040995 0.00004051 0.00000002 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.00905584 -0.00132608 -0.00007001 0.00000009 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.00551286 -0.00053322 -0.00001779 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22354239 -0.00015225 0.00019442 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.52572132 -0.00018818 -0.00015258 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.39668169 -0.00001772 -0.00000753 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.34712229 0.00007958 0.00007055 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30526479 -0.00002099 0.00001992 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25661831 -0.00007898 -0.00005117 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.07836393 -0.00023396 -0.00010734 0.00000003 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.02961875 -0.00059596 -0.00010523 0.00000006 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.02211268 0.00099458 0.00012664 0.00000013 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.01856970 0.00030906 0.00003465 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.011 0.21048555 0.00012484 -0.00016972 -0.00000002 VJTIM 1 Mu1.0011 In1.012 In1.011 0.28866082 -0.00052238 0.00070995 -0.00000037 VJTIM 1 Mu1.0001 In1.013 In1.007 0.13715327 -0.00031880 0.00025649 -0.00000008 VJTIM 1 Mu1.0002 In1.013 In1.007 0.26619290 -0.00006730 0.00004815 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 0.11352779 -0.00014877 0.00007690 -0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.008 0.24256743 -0.00005919 0.00006338 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.29212682 0.00020117 -0.00019969 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.44855762 0.00092985 0.00112023 0.00000104 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.31951798 0.00001136 0.00002248 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.26995859 -0.00011007 -0.00014803 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.22810109 0.00009536 0.00010090 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.17945460 0.00001977 0.00004126 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00120022 0.00012791 0.00000115 0.00000000 VJTIM 1 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0.00001442 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.010 0.21268291 0.00011570 -0.00011336 -0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.010 0.29085818 -0.00034678 0.00034213 -0.00000012 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.53658080 0.00030629 0.00035259 0.00000011 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.40754117 0.00009352 0.00011192 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.35798177 -0.00017248 -0.00022389 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.31612427 0.00000606 0.00001829 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.26747779 0.00012999 0.00019818 0.00000003 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.08922341 0.00030963 0.00016583 0.00000005 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.04047823 0.00084578 0.00020676 0.00000017 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.03297216 0.00124733 0.00022680 0.00000028 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.02942918 0.00018412 0.00002999 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.011 0.19962607 -0.00023859 0.00021702 -0.00000005 VJTIM 1 Mu1.0011 In1.013 In1.011 0.27780134 0.00043286 -0.00043088 -0.00000019 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.60746872 -0.00025745 -0.00034029 0.00000009 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.47842908 -0.00001950 -0.00000252 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.42886969 0.00002900 0.00001682 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.38701219 -0.00015533 -0.00014834 0.00000002 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.33836570 -0.00007887 -0.00008193 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.16011132 0.00005287 0.00003633 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.11136614 -0.00041380 -0.00025640 0.00000011 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.10386008 0.00042378 0.00025540 0.00000011 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.10031710 0.00035159 0.00020249 0.00000007 VJTIM 1 Mu1.0010 In1.013 In1.012 0.12873815 0.00007420 -0.00005409 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 0.20691342 -0.00006739 0.00007193 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 0.10391563 -0.00013869 0.00008796 -0.00000001 VJTIM 1 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-0.00003502 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 0.02535636 0.00027077 -0.00003473 -0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.009 0.25441162 -0.00047742 0.00065136 -0.00000031 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.55676160 -0.00051336 -0.00053559 0.00000027 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.42772197 -0.00002361 -0.00002130 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.37816257 0.00012184 0.00013602 0.00000002 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.33630507 0.00000704 -0.00003498 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.28765858 0.00001664 -0.00003039 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10940421 0.00029951 0.00017962 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.06065903 0.00043041 0.00015313 0.00000007 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.05315296 -0.00235091 -0.00071034 0.00000167 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.04960998 -0.00057416 -0.00016270 0.00000009 VJTIM 1 Mu1.0010 In1.014 In1.010 0.17944527 -0.00041441 0.00046891 -0.00000019 VJTIM 1 Mu1.0011 In1.014 In1.010 0.25762054 0.00160353 -0.00224008 -0.00000359 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.56981844 -0.00006131 -0.00010950 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44077881 0.00018949 0.00023146 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39121941 -0.00037142 -0.00044087 0.00000016 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.34936191 -0.00021770 -0.00017653 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.30071542 -0.00021435 -0.00016995 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.12246105 -0.00023271 -0.00015039 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.07371587 -0.00069170 -0.00028905 0.00000020 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.06620980 0.00220670 0.00081624 0.00000180 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.06266682 0.00072891 0.00025177 0.00000018 VJTIM 1 Mu1.0010 In1.014 In1.011 0.16638843 -0.00042814 0.00032615 -0.00000014 VJTIM 1 Mu1.0011 In1.014 In1.011 0.24456370 -0.00052606 0.00104429 -0.00000055 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.64070636 -0.00055920 -0.00051197 0.00000029 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.51166672 0.00008836 0.00008016 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.46210733 -0.00005038 -0.00005790 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.42024983 -0.00027848 -0.00031961 0.00000009 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.37160334 -0.00009671 -0.00010162 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.19334896 0.00021250 0.00018667 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.14460378 0.00004792 0.00004530 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.13709772 0.00012385 0.00007338 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.13355474 0.00002089 0.00001905 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 0.09550052 -0.00062814 0.00037059 -0.00000023 VJTIM 1 Mu1.0011 In1.014 In1.012 0.17367578 0.00098285 -0.00084136 -0.00000083 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.65156584 0.00097406 0.00100214 0.00000098 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.52252620 -0.00017359 -0.00020764 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.013 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Mu1.0002 In1.015 In1.008 0.19582617 0.00009238 -0.00008520 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 0.24538556 -0.00021956 0.00020360 -0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.008 0.28724306 0.00001155 -0.00002847 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.49529888 -0.00074487 -0.00079318 0.00000059 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.36625924 -0.00007433 -0.00006532 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.31669985 0.00017708 0.00020530 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.27484235 -0.00004154 -0.00005508 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22619586 0.00003561 0.00003850 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04794148 0.00008246 0.00001985 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 0.00080370 -0.00052930 0.00000270 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 0.00830976 -0.00032543 0.00001471 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.01185274 -0.00054540 0.00003824 -0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.009 0.24090800 0.00037345 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In1.011 -0.45428243 -0.00013079 -0.00015973 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.40472303 0.00022456 0.00025137 0.00000006 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.36286553 0.00012977 0.00010669 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.31421904 -0.00019950 -0.00015407 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.13596467 -0.00004559 -0.00003997 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.08721949 -0.00029325 -0.00015262 0.00000004 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.07971342 -0.00007299 -0.00000960 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.07617044 0.00012221 0.00007821 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 0.15288481 0.00030928 -0.00024991 -0.00000008 VJTIM 1 Mu1.0011 In1.015 In1.011 0.23106008 0.00006448 -0.00024095 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.65420998 0.00044970 0.00042807 0.00000019 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.52517034 -0.00004039 -0.00004625 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.47561095 -0.00007118 -0.00006395 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.43375345 0.00033880 0.00032327 0.00000011 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.38510696 0.00023637 0.00028458 0.00000007 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.20685258 -0.00003959 -0.00004528 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.15810740 0.00046191 0.00037257 0.00000017 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.15060134 0.00051955 0.00038390 0.00000020 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.14705836 -0.00029564 -0.00020544 0.00000006 VJTIM 1 Mu1.0010 In1.015 In1.012 0.08199690 0.00027056 -0.00014119 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.012 0.16017216 -0.00023753 0.00019783 -0.00000005 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.66506946 -0.00059647 -0.00057513 0.00000034 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.53602982 0.00006232 0.00008066 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.48647043 -0.00004300 -0.00001787 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.44461293 0.00018808 0.00021754 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 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Mu1.0007 In1.015 In1.014 -0.20220452 0.00050208 0.00046773 0.00000023 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.19469845 0.00023016 0.00017511 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.19115547 -0.00060715 -0.00052850 0.00000032 VJTIM 1 Mu1.0010 In1.015 In1.014 0.03789978 0.00039110 -0.00009803 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.014 0.11607505 -0.00042615 0.00025607 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.007 0.05765792 0.00018491 -0.00007518 -0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.007 0.18669756 0.00002640 -0.00001779 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 0.23625695 -0.00008625 0.00008156 -0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 0.27811445 0.00005011 -0.00006493 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.03403245 0.00018173 -0.00002227 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 0.16307208 0.00003714 -0.00002764 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 0.21263148 -0.00015104 0.00013192 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.25448897 -0.00005242 0.00006714 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.52805296 -0.00067494 -0.00070883 0.00000048 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39901333 -0.00003918 -0.00002736 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34945393 0.00013117 0.00018314 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30759644 -0.00006850 -0.00006798 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.25894995 0.00002242 0.00003051 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.08069557 -0.00011325 -0.00006707 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.03195039 -0.00077498 -0.00014770 0.00000011 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.02444432 -0.00059029 -0.00007643 0.00000005 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02090134 -0.00010472 -0.00001277 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 0.20815391 0.00030116 -0.00037574 -0.00000011 VJTIM 1 Mu1.0011 In1.016 In1.009 0.28632918 -0.00000956 0.00005794 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.60301931 0.00040899 0.00033685 0.00000014 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47397967 0.00000007 0.00002365 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42442028 -0.00009614 -0.00012097 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.38256278 -0.00010566 -0.00012062 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33391629 -0.00066014 -0.00068892 0.00000045 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15566191 0.00005869 0.00006958 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10691673 0.00008342 0.00003664 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.09941067 0.00124548 0.00074750 0.00000093 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09586769 0.00126913 0.00071248 0.00000090 VJTIM 1 Mu1.0010 In1.016 In1.010 0.13318757 -0.00035751 0.00029167 -0.00000010 VJTIM 1 Mu1.0011 In1.016 In1.010 0.21136283 0.00028666 -0.00030657 -0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.61607615 -0.00030138 -0.00025039 0.00000008 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48703651 -0.00008156 -0.00008514 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43747712 0.00020844 0.00024144 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39561962 0.00020953 0.00023390 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34697313 0.00045473 0.00051744 0.00000024 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16871875 -0.00022226 -0.00019228 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.11997357 -0.00039356 -0.00024594 0.00000010 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.11246751 -0.00145563 -0.00089589 0.00000130 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.10892453 -0.00077866 -0.00049122 0.00000038 VJTIM 1 Mu1.0010 In1.016 In1.011 0.12013073 0.00062111 -0.00044739 -0.00000028 VJTIM 1 Mu1.0011 In1.016 In1.011 0.19830599 -0.00054711 0.00057136 -0.00000031 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.68696407 0.00024876 0.00025910 0.00000006 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55792443 -0.00001423 -0.00001193 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50836503 -0.00001546 -0.00001789 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46650754 0.00008447 0.00006189 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41786105 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Mu1.0007 In1.016 In1.013 -0.20172097 -0.00009573 -0.00011673 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.19421490 0.00197801 0.00176803 0.00000350 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.19067192 0.00033819 0.00034906 0.00000012 VJTIM 1 Mu1.0010 In1.016 In1.013 0.03838333 -0.00020781 0.00004759 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 0.11655860 0.00013403 -0.00006990 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.73106118 0.00079358 0.00075048 0.00000060 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.60202155 -0.00016233 -0.00017468 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.55246215 0.00019313 0.00022034 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.51060465 -0.00003045 -0.00007682 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.46195817 -0.00037758 -0.00025777 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.28370379 -0.00030042 -0.00029733 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23495861 -0.00003911 -0.00006330 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.22745254 0.00213791 0.00205537 0.00000439 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22390956 0.00047742 0.00051512 0.00000025 VJTIM 1 Mu1.0010 In1.016 In1.014 0.00514569 0.00121626 -0.00004070 -0.00000005 VJTIM 1 Mu1.0011 In1.016 In1.014 0.08332096 -0.00092415 0.00043826 -0.00000041 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.74456480 -0.00042812 -0.00037892 0.00000016 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.61552517 0.00005367 0.00007203 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.56596577 0.00003445 0.00003551 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.52410827 0.00023412 0.00021544 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.47546179 -0.00054454 -0.00054005 0.00000029 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.29720741 0.00003905 0.00004860 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24846223 -0.00067409 -0.00072385 0.00000049 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24095616 0.00045224 0.00058140 0.00000026 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23741318 0.00100671 0.00108932 0.00000110 VJTIM 1 Mu1.0010 In1.016 In1.015 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Mu1.0002 In1.017 In1.009 -0.41141420 0.00004968 0.00007159 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.36185481 -0.00009275 -0.00007118 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31999731 -0.00010230 -0.00011353 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.27135082 -0.00042724 -0.00054108 0.00000023 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.09309644 -0.00063749 -0.00031443 0.00000020 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04435126 -0.00105705 -0.00027980 0.00000030 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.03684520 0.00007875 0.00002064 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03330222 0.00060455 0.00011017 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.009 0.19575304 -0.00019993 0.00022117 -0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.009 0.27392831 -0.00133885 0.00143098 -0.00000192 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.61542018 -0.00001101 -0.00007237 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48638055 -0.00001511 0.00000828 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43682115 0.00001249 0.00000473 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39496365 -0.00011970 -0.00015528 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34631716 -0.00073353 -0.00083596 0.00000061 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16806279 0.00039876 0.00030999 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.11931761 0.00030743 0.00019156 0.00000006 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.11181154 0.00063102 0.00040083 0.00000025 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.10826856 0.00066965 0.00043874 0.00000029 VJTIM 1 Mu1.0010 In1.017 In1.010 0.12078669 -0.00071242 0.00054275 -0.00000039 VJTIM 1 Mu1.0011 In1.017 In1.010 0.19896196 0.00156785 -0.00174196 -0.00000273 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.62847702 -0.00028182 -0.00027181 0.00000008 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49943739 0.00011386 0.00011280 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44987799 -0.00006233 -0.00007069 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40802049 -0.00002701 0.00001020 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35937400 0.00030704 0.00032177 0.00000010 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.18111963 -0.00036884 -0.00030894 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13237445 -0.00073576 -0.00050058 0.00000037 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.12486838 -0.00055008 -0.00038093 0.00000021 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12132540 -0.00015941 -0.00017873 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.011 0.10772985 0.00019519 -0.00015096 -0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.011 0.18590512 -0.00084951 0.00100717 -0.00000086 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.69936494 -0.00018775 -0.00013444 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.57032530 0.00006754 0.00003053 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.52076591 -0.00001635 -0.00002282 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47890841 -0.00010931 -0.00013000 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.43026192 0.00004812 0.00001185 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.25200754 0.00027536 0.00025165 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20326236 0.00016197 0.00016836 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.19575630 -0.00096410 -0.00084273 0.00000081 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19221332 -0.00005267 -0.00006495 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 0.03684194 -0.00037208 0.00008967 -0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.012 0.11501720 0.00045160 -0.00028540 -0.00000013 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.71022442 0.00057745 0.00055246 0.00000032 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.58118478 -0.00020766 -0.00020077 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.53162539 0.00012298 0.00014485 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48976789 -0.00017044 -0.00023493 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.44112140 -0.00037377 -0.00047762 0.00000018 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.26286702 -0.00054391 -0.00051773 0.00000028 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21412184 0.00014377 0.00009201 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.20661578 -0.00080055 -0.00063306 0.00000051 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20307280 0.00018987 0.00026770 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.013 0.02598246 0.00010009 -0.00001620 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.10415773 -0.00027505 0.00015769 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.74346205 0.00064026 0.00062260 0.00000040 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61442242 -0.00022444 -0.00020570 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56486302 0.00013524 0.00015737 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.52300553 -0.00008606 -0.00015038 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.47435904 -0.00002444 -0.00012193 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29610466 -0.00011214 -0.00014416 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24735948 0.00017152 0.00017185 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.23985341 -0.00210834 -0.00203377 0.00000429 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23631043 -0.00039895 -0.00040759 0.00000016 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.00725518 0.00114380 0.00005283 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.014 0.07092009 -0.00071916 0.00022553 -0.00000016 VJTIM 1 Mu1.0012 In1.017 In1.014 0.28839987 -0.00042561 0.00048421 -0.00000021 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.75696567 -0.00067866 -0.00061442 0.00000042 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62792604 0.00024444 0.00020582 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57836664 -0.00012251 -0.00014151 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53650915 -0.00010372 -0.00003633 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48786266 0.00020239 0.00014699 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30960828 0.00013145 0.00015433 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.26086310 -0.00039253 -0.00040215 0.00000016 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25335703 0.00050926 0.00039655 0.00000020 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.24981405 -0.00041244 -0.00050531 0.00000021 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.02075880 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Mu1.0011 In1.017 In1.016 0.02466238 0.00075051 -0.00010532 -0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.016 0.24214216 0.00057118 -0.00055702 -0.00000032 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29077040 0.00119524 -0.00131586 -0.00000157 VJTIM 1 Mu1.0001 In2.004 In2.003 0.21091899 0.00045233 -0.00043884 -0.00000020 VJTIM 1 Mu1.0001 In2.005 In2.003 0.14031703 -0.00056930 0.00042644 -0.00000024 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26935667 -0.00002462 0.00002743 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.48497542 0.00399470 0.00446230 0.00001783 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35593578 0.00012529 0.00013506 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30637639 0.00002853 0.00007641 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26451889 -0.00001179 -0.00000991 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21587240 -0.00001729 -0.00004311 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03761802 0.00003379 -0.00000133 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.01112716 -0.00025495 0.00001126 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 0.01863322 0.00014731 -0.00001505 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 0.02217620 0.00067791 -0.00009525 -0.00000006 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25123146 -0.00023549 0.00013953 -0.00000003 VJTIM 1 Mu1.0001 In2.006 In2.003 0.08636244 -0.00143521 0.00070667 -0.00000101 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21540207 -0.00012219 0.00011279 -0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26496147 0.00010801 -0.00011072 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.53893002 0.00744209 0.00809206 0.00006022 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40989038 0.00022235 0.00022621 0.00000005 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.36033099 0.00020243 0.00023918 0.00000005 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31847349 0.00000650 0.00001276 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26982700 0.00009073 0.00012367 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.09157262 0.00035671 0.00020984 0.00000007 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04282744 0.00125387 0.00033166 0.00000042 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.03532138 0.00037836 0.00007051 0.00000003 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03177840 0.00049996 0.00010608 0.00000005 VJTIM 1 Mu1.0010 In2.006 In2.004 0.19727686 -0.00057962 0.00038941 -0.00000023 VJTIM 1 Mu1.0011 In2.006 In2.004 0.27545213 0.00067722 -0.00064324 -0.00000044 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.60953197 0.00425142 0.00431253 0.00001833 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48049234 0.00013707 0.00011822 0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43093294 -0.00000704 -0.00000035 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.38907544 -0.00004047 -0.00006720 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34042895 -0.00001426 -0.00002327 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16217458 -0.00027123 -0.00021106 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11342940 -0.00023669 -0.00015229 0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.10592333 0.00005632 0.00003225 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.10238035 0.00009177 0.00005116 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 0.12667490 -0.00029823 0.00013784 -0.00000004 VJTIM 1 Mu1.0011 In2.006 In2.005 0.20485017 0.00002668 -0.00000442 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.08189813 -0.00015315 0.00008611 -0.00000001 VJTIM 1 Mu1.0002 In2.007 In2.003 0.21093776 0.00009756 -0.00009146 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.26049716 -0.00025439 0.00026733 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.54339432 -0.00083340 -0.00090704 0.00000076 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41435469 -0.00001023 -0.00008368 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36479529 0.00007763 0.00024956 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32293779 -0.00008115 -0.00009626 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27429131 -0.00042381 -0.00048854 0.00000021 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09603693 -0.00007886 -0.00013339 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.04729175 -0.00259614 -0.00073516 0.00000191 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.03978568 0.00012741 0.00003096 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.03624270 0.00356491 0.00070530 0.00000251 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19281255 0.00021648 -0.00015637 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.27098782 -0.00173936 0.00178894 -0.00000311 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.61399628 0.00359347 0.00371749 0.00001336 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.48495664 0.00019210 0.00023939 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.43539725 0.00003206 -0.00004916 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39353975 0.00013895 0.00015569 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34489326 0.00001081 0.00003786 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.16663888 0.00019786 0.00003418 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.11789370 0.00016108 0.00007031 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.11038764 -0.00014589 -0.00008257 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.10684466 -0.00085666 -0.00050426 0.00000043 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12221060 -0.00014307 0.00004333 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20038586 0.00003347 -0.00005980 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.66795088 0.00543586 0.00547588 0.00002977 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53891124 0.00043331 0.00056606 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.48935185 -0.00013208 -0.00029575 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44749435 0.00037618 0.00041411 0.00000016 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39884786 0.00010663 0.00012447 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.22059348 0.00004306 0.00000361 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17184830 -0.00008659 -0.00012017 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.16434224 -0.00038681 -0.00029643 0.00000011 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16079926 -0.00125798 -0.00103747 0.00000131 VJTIM 1 Mu1.0010 In2.007 In2.006 0.06825600 0.00017178 -0.00011613 -0.00000002 VJTIM 1 Mu1.0011 In2.007 In2.006 0.14643126 -0.00136321 0.00100270 -0.00000137 VJTIM 1 Mu1.0001 In2.008 In2.003 0.04063513 -0.00060873 0.00014699 -0.00000009 VJTIM 1 Mu1.0002 In2.008 In2.003 0.16967477 -0.00004248 0.00003646 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.21923416 0.00000835 -0.00001804 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26109166 0.00000290 0.00000214 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.58465732 0.00320887 0.00349494 0.00001121 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45561769 0.00007196 0.00010623 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40605829 0.00017423 0.00015809 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.36420079 -0.00000652 0.00000555 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31555430 0.00005778 0.00006920 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13729993 0.00029051 0.00017590 0.00000005 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08855475 0.00028351 0.00018030 0.00000005 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08104868 0.00008468 0.00003184 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.07750570 -0.00065109 -0.00022683 0.00000015 VJTIM 1 Mu1.0010 In2.008 In2.004 0.15154955 -0.00022541 0.00012224 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.22972482 0.00018994 -0.00014766 -0.00000003 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.65525928 0.00266126 0.00268504 0.00000715 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52621964 0.00007764 0.00004631 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47666025 0.00004695 0.00012017 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43480275 -0.00000571 -0.00001805 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38615626 -0.00000516 0.00000498 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20790188 0.00009124 0.00005962 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.15915670 0.00041583 0.00041001 0.00000017 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.15165064 0.00002076 0.00001399 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.14810766 0.00098848 0.00074769 0.00000074 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08094760 -0.00016397 0.00005312 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.15912287 -0.00001778 0.00002437 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.70921388 0.00039149 0.00045574 0.00000018 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.58017424 0.00000961 0.00000913 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.53061485 0.00007793 0.00022767 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48875735 0.00002235 0.00000255 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.44011086 -0.00003784 -0.00005042 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.26185648 0.00013413 0.00009881 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21311130 -0.00073899 -0.00063179 0.00000047 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.20560524 -0.00002999 -0.00002285 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20206226 0.00078988 0.00070230 0.00000055 VJTIM 1 Mu1.0010 In2.008 In2.006 0.02699300 -0.00004257 0.00000521 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.10516827 0.00002547 -0.00000501 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.71367818 -0.00259110 -0.00258822 0.00000671 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58463855 -0.00030055 -0.00036811 0.00000011 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53507915 -0.00004388 0.00014051 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49322165 -0.00014661 -0.00011089 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44457517 0.00011859 0.00014675 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26632079 -0.00023375 -0.00018677 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.21757561 -0.00098094 -0.00091610 0.00000090 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21006954 0.00021560 0.00018627 0.00000004 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.20652656 0.00346140 0.00308747 0.00001069 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02252869 0.00006513 -0.00000078 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.10070396 0.00032591 -0.00017968 -0.00000006 VJTIM 1 Mu1.0001 In2.009 In2.003 0.02201182 0.00077918 -0.00009570 -0.00000007 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15105146 0.00008694 -0.00006372 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20061085 -0.00028057 0.00023670 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24246835 -0.00001509 0.00001919 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29111484 -0.00031414 0.00031805 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.60328063 -0.00288034 -0.00292274 0.00000842 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47424099 -0.00017931 -0.00019315 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42468160 0.00049289 0.00053558 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38282410 0.00018268 0.00018233 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33417761 0.00055104 0.00061932 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15592324 0.00063495 0.00045800 0.00000029 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10717805 0.00025322 0.00013699 0.00000003 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.09967199 -0.00090687 -0.00045346 0.00000041 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.09612901 -0.00121000 -0.00059581 0.00000072 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13292624 0.00008599 -0.00005935 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.004 0.21110151 0.00186626 -0.00173238 -0.00000323 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.67388258 -0.00141702 -0.00136954 0.00000194 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54484295 0.00002376 0.00000491 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49528355 -0.00001722 -0.00002566 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45342606 -0.00011125 -0.00007319 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40477957 -0.00000548 -0.00001163 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22652519 -0.00012191 -0.00012882 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.17778001 -0.00007600 -0.00007176 0.00000001 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.17027394 0.00003193 0.00002707 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.16673096 -0.00008060 -0.00006420 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06232429 0.00007267 -0.00002316 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14049956 -0.00028142 0.00022847 -0.00000006 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.72783718 -0.00233144 -0.00215974 0.00000504 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59879755 0.00016577 0.00018111 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54923815 -0.00032098 -0.00036313 0.00000012 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50738066 -0.00064793 -0.00067882 0.00000044 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45873417 -0.00019458 -0.00023962 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.28047979 0.00069056 0.00070367 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23173461 -0.00014361 -0.00012418 0.00000002 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.22422854 0.00052300 0.00048380 0.00000025 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22068556 0.00046352 0.00043100 0.00000020 VJTIM 1 Mu1.0010 In2.009 In2.006 0.00836969 -0.00065350 0.00003295 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.006 0.08654496 0.00198374 -0.00091169 -0.00000181 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.73230149 0.00224008 0.00208757 0.00000468 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60326186 -0.00028960 -0.00025297 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55370246 0.00049831 0.00047077 0.00000023 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51184496 0.00086908 0.00085288 0.00000074 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46319847 0.00033096 0.00039205 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28494410 -0.00040002 -0.00040432 0.00000016 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.23619892 0.00055209 0.00050172 0.00000028 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.22869285 -0.00084924 -0.00078473 0.00000067 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.22514987 -0.00164740 -0.00150955 0.00000249 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00390538 0.00065670 -0.00001437 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.007 0.08208065 -0.00135278 0.00059344 -0.00000080 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29956043 -0.00105606 0.00119596 -0.00000126 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.77356449 -0.00066173 -0.00059140 0.00000039 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64452485 0.00009520 0.00003383 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59496546 0.00008728 0.00013730 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.55310796 -0.00020889 -0.00017392 0.00000004 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50446147 0.00011008 0.00011528 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32620710 0.00017779 0.00017639 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27746191 -0.00022283 -0.00020323 0.00000005 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.26995585 -0.00002810 -0.00003589 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26641287 0.00051776 0.00048432 0.00000025 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.03735762 -0.00012520 -0.00002998 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.04081765 0.00048974 -0.00010741 -0.00000005 VJTIM 1 Mu1.0012 In2.009 In2.008 0.25829743 0.00042118 -0.00045147 -0.00000019 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10198095 -0.10570273 0.02587961 -0.00273555 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95309824 0.14620159 -0.02983958 -0.00436259 VJTIM 2 Mu2.0002 In2.001 In1.004 4.33339955 0.18205872 -0.04224571 -0.00769120 VJTIM 2 Mu2.0008 In2.002 In1.005 4.16201161 0.13527426 -0.03272391 -0.00442670 VJTIM 2 Mu2.0010 In2.002 In1.005 4.21065393 -0.11287124 0.02698228 -0.00304552 VJTIM 2 Mu2.0011 In2.002 In1.006 4.20937639 0.11836511 -0.02830828 -0.00335071 VJTIM 2 Mu2.0001 In2.003 In1.009 0.16731371 0.00012348 -0.00012316 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.09234737 0.00007406 -0.00005175 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 0.07929053 0.00005219 -0.00002468 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.00840261 -0.00008225 0.00000454 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24460207 -0.00031440 0.00029715 -0.00000009 VJTIM 2 Mu2.0003 In2.003 In1.012 0.24795858 -0.00003846 0.00003292 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29662401 0.00003226 -0.00002531 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.00245687 -0.00009253 -0.00000165 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23374259 0.00011468 -0.00000662 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 0.23709910 0.00014224 -0.00013056 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28576453 -0.00013598 0.00014304 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.03569450 0.00003765 0.00000415 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20050495 -0.00173279 0.00162807 -0.00000282 VJTIM 2 Mu2.0003 In2.003 In1.014 0.20386146 0.00009879 -0.00009729 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25252689 -0.00012892 0.00012526 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29706749 -0.00032462 0.00034309 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.04919812 -0.00003698 -0.00000719 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.18700133 0.00061824 -0.00059886 -0.00000037 VJTIM 2 Mu2.0003 In2.003 In1.015 0.19035784 -0.00012973 0.00011558 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 0.23902327 0.00015624 -0.00014570 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28356387 -0.00002996 0.00002422 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.08195221 0.00007679 0.00004780 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.15424725 -0.00003175 0.00004550 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.15760375 -0.00002943 0.00002194 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 0.20626919 0.00005087 -0.00003105 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25080978 0.00003390 -0.00003697 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.09435308 0.00011058 0.00006221 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14184637 -0.00151500 0.00113032 -0.00000171 VJTIM 2 Mu2.0003 In2.003 In1.017 0.14520288 0.00001553 -0.00001589 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19386831 0.00005982 -0.00006038 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.23840891 -0.00016726 0.00017188 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.28803541 0.00010507 -0.00010816 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 0.12773215 0.00011058 -0.00003956 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.10410667 0.00000953 -0.00003630 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45797874 -0.00057475 -0.00054288 0.00000031 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.22177928 0.00173419 0.00171658 0.00000298 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.21842277 -0.00003412 -0.00003198 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16975734 -0.00006339 -0.00005945 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12521674 0.00004543 0.00004075 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07559024 0.00018313 0.00009511 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09911778 0.00000411 -0.00000850 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.11007804 0.00006478 -0.00003857 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14772585 0.00019633 -0.00017624 -0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.009 0.15872035 -0.00051358 0.00043481 -0.00000022 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15888540 -0.00053465 0.00046004 -0.00000025 VJTIM 2 Mu2.0012 In2.004 In1.009 0.20753253 0.00021304 -0.00021023 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53294508 0.00011559 0.00020929 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29674562 -0.00144900 -0.00179983 0.00000261 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.29338912 -0.00001614 0.00000486 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24472368 -0.00011624 -0.00008068 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20018309 -0.00004037 -0.00004290 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15055658 0.00012175 0.00006946 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02415143 -0.00013466 0.00001819 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.03511169 0.00036135 -0.00007718 -0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.010 0.07275951 -0.00044532 0.00014235 -0.00000006 VJTIM 2 Mu2.0010 In2.004 In1.010 0.08375401 -0.00073469 0.00031524 -0.00000023 VJTIM 2 Mu2.0011 In2.004 In1.010 0.08391906 0.00031000 -0.00013965 -0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.010 0.13256618 0.00310822 -0.00223551 -0.00000695 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.54600192 -0.00070858 -0.00076597 0.00000054 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30980246 0.00356918 0.00412695 0.00001473 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.30644596 -0.00004919 -0.00003907 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25778052 -0.00000155 -0.00005850 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21323993 0.00009920 0.00013599 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16361342 -0.00016548 -0.00012313 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.01109459 -0.00013371 0.00000874 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.02205485 -0.00019595 0.00002679 -0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05970267 -0.00040526 0.00016181 -0.00000007 VJTIM 2 Mu2.0010 In2.004 In1.011 0.07069717 0.00056753 -0.00019741 -0.00000011 VJTIM 2 Mu2.0011 In2.004 In1.011 0.07086222 0.00008848 -0.00002245 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 0.11950934 -0.00215485 0.00142306 -0.00000307 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.61688984 -0.00010983 -0.00003581 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.38069038 0.00140577 0.00142725 0.00000201 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.37733388 -0.00003236 -0.00003288 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32866844 -0.00012057 -0.00009776 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28412784 0.00004154 0.00006617 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23450134 -0.00043781 -0.00041360 0.00000018 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.05979332 -0.00009870 -0.00003398 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.04883307 0.00017015 0.00004237 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01118525 -0.00070839 -0.00004553 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.00019075 0.00025031 0.00000031 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00002570 -0.00016820 -0.00000002 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.04862143 0.00077506 -0.00022348 -0.00000017 VJTIM 2 Mu2.0013 In2.004 In1.012 0.23422745 -0.00024441 0.00034503 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.62774932 0.00029204 0.00033027 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.39154986 -0.00097991 -0.00105297 0.00000103 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.38819335 0.00004802 -0.00000597 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.33952792 0.00007958 0.00016394 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29498732 -0.00001476 -0.00001925 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24536082 0.00014566 0.00015502 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07065280 0.00024226 0.00012667 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.05969254 0.00026627 0.00007087 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02204473 0.00082020 0.00011654 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.01105023 -0.00061817 -0.00003755 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01088518 -0.00257400 -0.00015941 0.00000041 VJTIM 2 Mu2.0012 In2.004 In1.013 0.03776195 0.00202038 -0.00045539 -0.00000092 VJTIM 2 Mu2.0013 In2.004 In1.013 0.22336797 -0.00097437 0.00084647 -0.00000082 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.66098696 -0.00152716 -0.00148368 0.00000227 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42478750 0.00696517 0.00787403 0.00005484 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.42143099 -0.00002343 -0.00011447 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37276556 0.00024031 0.00030959 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32822496 0.00019627 0.00027206 0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27859846 -0.00061216 -0.00060707 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10389044 0.00038208 0.00021283 0.00000008 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09293018 -0.00026110 -0.00015522 0.00000004 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05528237 -0.00074308 -0.00021891 0.00000016 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.04428787 0.00056768 0.00015321 0.00000009 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04412282 -0.00272345 -0.00066363 0.00000181 VJTIM 2 Mu2.0012 In2.004 In1.014 0.00452431 0.00143381 -0.00003774 -0.00000005 VJTIM 2 Mu2.0013 In2.004 In1.014 0.19013033 -0.00045194 0.00019240 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.67449058 0.00061695 0.00063995 0.00000039 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43829112 -0.00247981 -0.00298330 0.00000740 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.43493461 -0.00002917 0.00003152 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38626918 -0.00025069 -0.00027106 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.34172858 -0.00013278 -0.00014551 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.29210208 -0.00042394 -0.00041819 0.00000018 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11739406 -0.00046076 -0.00027278 0.00000013 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.10643380 0.00009501 0.00005919 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06878599 -0.00062411 -0.00025820 0.00000016 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.05779149 0.00068782 0.00024696 0.00000017 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.05762644 0.00266711 0.00086449 0.00000231 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.00897931 0.00087980 0.00004431 0.00000004 VJTIM 2 Mu2.0013 In2.004 In1.015 0.17662671 0.00052808 -0.00029498 -0.00000016 VJTIM 2 Mu2.0014 In2.004 In1.015 0.29967028 0.00106441 -0.00152971 -0.00000163 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.70724466 -0.00016598 -0.00005711 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.47104520 0.00055942 0.00051901 0.00000029 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.46768870 -0.00008428 -0.00004554 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41902327 -0.00023112 -0.00018938 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.37448267 0.00007263 0.00007501 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.32485616 0.00072118 0.00069786 0.00000050 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.15014815 -0.00052502 -0.00037344 0.00000020 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.13918789 0.00018051 0.00013479 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.10154008 -0.00000596 0.00001669 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09054557 -0.00136916 -0.00069381 0.00000095 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09038052 -0.00024553 -0.00020995 0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04173340 0.00251981 0.00057930 0.00000146 VJTIM 2 Mu2.0013 In2.004 In1.016 0.14387262 0.00026944 -0.00011116 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Mu2.0005 In2.005 In1.009 -0.19581870 0.00005882 0.00003096 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14619219 0.00003471 0.00003197 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02851582 -0.00014793 0.00002505 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03947608 -0.00001181 0.00000267 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07712389 -0.00002618 -0.00000325 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 0.08811840 0.00036790 -0.00018182 -0.00000007 VJTIM 2 Mu2.0011 In2.005 In1.009 0.08828345 0.00021819 -0.00010422 -0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.009 0.13693057 -0.00003089 0.00002256 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.60354704 -0.00004061 -0.00004014 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36734758 -0.00130177 -0.00161028 0.00000210 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.36399107 -0.00002708 -0.00004917 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.31532564 0.00016119 0.00016876 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27078504 -0.00002867 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In1.011 -0.28384188 0.00005451 0.00002582 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23421538 0.00005439 0.00007630 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.05950736 0.00009758 0.00003447 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.04854710 0.00013408 0.00003814 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01089929 0.00014949 0.00000630 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 0.00009521 -0.00058827 0.00000035 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 0.00026026 0.00020415 -0.00000029 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 0.04890739 0.00018505 -0.00005003 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 0.23451341 0.00040544 -0.00055850 -0.00000023 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68749179 -0.00031825 -0.00023746 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45129234 0.00084101 0.00096541 0.00000081 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44793583 -0.00004602 -0.00005772 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.39927040 0.00009820 0.00011410 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35472980 0.00003286 0.00000180 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30510330 0.00002240 0.00001979 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13039528 -0.00005444 -0.00000102 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.11943502 -0.00025759 -0.00015923 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08178721 -0.00008331 -0.00002169 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.07079270 0.00035382 0.00013921 0.00000005 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.07062765 -0.00000772 -0.00000591 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.02198053 -0.00010559 -0.00001309 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.16362549 0.00032524 -0.00025862 -0.00000008 VJTIM 2 Mu2.0014 In2.005 In1.012 0.28666906 0.00070473 -0.00106986 -0.00000075 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.69835127 -0.00050250 -0.00043744 0.00000022 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46215181 -0.00050566 -0.00081633 0.00000041 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45879531 0.00003609 0.00007959 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41012988 0.00009769 0.00008895 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36558928 -0.00007054 -0.00007381 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.31596277 -0.00003735 -0.00006569 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14125476 -0.00050453 -0.00030140 0.00000015 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.13029450 -0.00049453 -0.00032537 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.09264669 -0.00006597 0.00000135 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.08165218 0.00081240 0.00037967 0.00000031 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.08148713 0.00002237 0.00001072 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.03284001 -0.00019404 -0.00003577 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.15276601 0.00050813 -0.00042162 -0.00000021 VJTIM 2 Mu2.0014 In2.005 In1.013 0.27580958 0.00004661 -0.00001438 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.73158891 0.00104810 0.00084859 0.00000089 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49538945 0.00518515 0.00585322 0.00003035 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.49203295 0.00001162 0.00005484 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44336751 -0.00000408 -0.00002755 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.39882692 0.00017995 0.00016332 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.34920041 0.00004623 0.00004968 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.17449240 -0.00001207 0.00001125 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.16353214 -0.00034444 -0.00028359 0.00000010 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.12588432 0.00020892 0.00018048 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.11488982 0.00043581 0.00026761 0.00000012 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.11472477 0.00011874 0.00007139 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.06607764 -0.00005257 -0.00001886 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.11952838 0.00008670 -0.00005204 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.24257194 -0.00095975 0.00134029 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0.10602475 -0.00010519 0.00007989 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 0.22906832 0.00087899 -0.00120420 -0.00000106 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.77784662 -0.00016556 0.00000774 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.54164716 0.00044853 0.00057240 0.00000026 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.53829066 -0.00011254 -0.00012603 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48962522 -0.00003480 -0.00008938 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44508462 -0.00012843 -0.00012822 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39545812 -0.00001019 0.00000021 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22075010 0.00034349 0.00031276 0.00000011 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.20978985 -0.00003172 -0.00003879 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17214203 0.00015640 0.00018041 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16114753 0.00067330 0.00054201 0.00000036 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16098248 0.00019072 0.00015701 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11233535 -0.00005316 -0.00003067 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.07327067 -0.00038051 0.00023042 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.19631423 0.00198005 -0.00250781 -0.00000497 VJTIM 2 Mu2.0015 In2.005 In1.016 0.28049060 0.00071833 -0.00116680 -0.00000084 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.79024749 0.00077279 0.00076074 0.00000059 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.55404803 0.00550923 0.00618075 0.00003405 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.55069153 -0.00012391 -0.00014812 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50202609 0.00006553 0.00014096 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45748550 0.00004962 0.00002454 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40785899 0.00002545 0.00002388 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23315098 0.00004956 0.00006873 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22219072 0.00006717 0.00005971 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18454290 -0.00023474 -0.00023484 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.17354840 -0.00043435 -0.00035636 0.00000015 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17338335 0.00019549 0.00016453 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.12473622 0.00010338 0.00006648 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.017 0.06086980 -0.00013399 0.00007856 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.18391336 0.00098537 -0.00123118 -0.00000121 VJTIM 2 Mu2.0015 In2.005 In1.017 0.26808973 -0.00008103 0.00008811 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.007 0.00317559 -0.00007027 -0.00000111 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.23937505 -0.00024435 0.00021667 -0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.007 0.24273156 0.00005080 -0.00004447 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29139699 -0.00025507 0.00026543 -0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.02044988 -0.00009139 -0.00002921 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21574958 -0.00040955 0.00052196 -0.00000021 VJTIM 2 Mu2.0003 In2.006 In1.008 0.21910608 -0.00016540 0.00011885 -0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26777151 0.00017568 -0.00017674 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.58253529 0.00084724 0.00087985 0.00000075 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34633583 0.00147975 0.00180371 0.00000267 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.34297933 -0.00015617 -0.00014611 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29431390 0.00029065 0.00031903 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24977330 0.00008048 0.00007961 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.20014679 -0.00010370 -0.00015127 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02543878 -0.00050517 -0.00007767 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01447852 0.00002009 0.00000202 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02316929 -0.00106505 0.00014881 -0.00000016 VJTIM 2 Mu2.0010 In2.006 In1.009 0.03416380 0.00070357 -0.00013505 -0.00000010 VJTIM 2 Mu2.0011 In2.006 In1.009 0.03432885 0.00066500 -0.00012927 -0.00000009 VJTIM 2 Mu2.0012 In2.006 In1.009 0.08297597 -0.00003314 0.00001706 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.26858199 -0.00041994 0.00062601 -0.00000026 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.65750164 -0.00079771 -0.00084496 0.00000067 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.42130218 -0.00139467 -0.00163050 0.00000227 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41794567 -0.00007048 -0.00009757 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.36928024 0.00041166 0.00039655 0.00000016 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32473964 0.00001063 -0.00000933 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27511314 -0.00001873 0.00000243 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10040512 -0.00008379 -0.00004783 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.08944486 -0.00059642 -0.00028906 0.00000017 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05179705 -0.00057306 -0.00014898 0.00000009 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04080255 0.00143483 0.00033856 0.00000049 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04063750 -0.00038774 -0.00008820 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.010 0.00800963 -0.00077490 0.00003726 -0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.010 0.19361565 -0.00210666 0.00236565 -0.00000498 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.67055848 0.00135662 0.00138975 0.00000189 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43435902 0.00243837 0.00293404 0.00000715 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.43100251 -0.00011831 -0.00014438 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38233708 -0.00003843 0.00001338 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33779648 0.00003094 0.00001850 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28816998 0.00002113 -0.00001653 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11346196 -0.00002147 -0.00000226 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.10250170 0.00041310 0.00022975 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06485389 -0.00014196 -0.00006763 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.05385939 -0.00064942 -0.00021056 0.00000014 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.05369434 0.00061266 0.00017866 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.00504721 0.00053314 0.00001618 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.011 0.18055881 0.00133145 -0.00141241 -0.00000188 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.74144639 0.00034781 0.00026723 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50524694 0.00070979 0.00071024 0.00000050 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.50189043 -0.00012968 -0.00010405 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45322500 0.00030856 0.00030457 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40868440 -0.00014344 -0.00015660 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35905789 0.00015727 0.00018240 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18434988 0.00007107 0.00006659 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.17338962 -0.00041428 -0.00031828 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13574181 -0.00026306 -0.00016407 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.12474730 0.00048243 0.00029874 0.00000014 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.12458225 0.00005635 0.00001778 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.07593513 -0.00023013 -0.00010110 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.012 0.10967089 0.00187448 -0.00098476 -0.00000185 VJTIM 2 Mu2.0014 In2.006 In1.012 0.23271446 -0.00022323 0.00009083 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.75230587 -0.00021702 -0.00024337 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51610641 -0.00031855 -0.00021876 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.51274991 0.00013720 0.00022242 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46408447 0.00018503 0.00010457 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41954388 -0.00000747 -0.00004716 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36991737 -0.00001381 0.00000043 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19520936 -0.00045056 -0.00040351 0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.18424910 -0.00055896 -0.00046439 0.00000026 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14660128 -0.00061561 -0.00045207 0.00000028 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.13560678 0.00093328 0.00065866 0.00000061 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.13544173 0.00031340 0.00022990 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.08679461 -0.00043011 -0.00021652 0.00000009 VJTIM 2 Mu2.0013 In2.006 In1.013 0.09881141 0.00098173 -0.00045470 -0.00000045 VJTIM 2 Mu2.0014 In2.006 In1.013 0.22185498 -0.00035787 0.00031811 -0.00000011 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.78554351 0.00349948 0.00294172 0.00001029 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54934405 0.00467907 0.00490655 0.00002296 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.54598755 0.00017318 0.00027384 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49732211 -0.00012741 -0.00021801 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45278151 0.00004104 0.00004210 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40315501 0.00040222 0.00043056 0.00000017 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22844700 0.00077421 0.00073500 0.00000057 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.21748674 0.00028102 0.00014435 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.17983892 -0.00031925 -0.00021397 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.16884442 0.00020259 0.00012337 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.16867937 0.00087963 0.00074632 0.00000066 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12003224 -0.00002214 -0.00002657 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 0.06557378 -0.00148458 0.00056789 -0.00000084 VJTIM 2 Mu2.0014 In2.006 In1.014 0.18861734 -0.00076435 0.00082221 -0.00000063 VJTIM 2 Mu2.0015 In2.006 In1.014 0.27279371 -0.00088597 0.00084116 -0.00000075 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.79904713 -0.00162253 -0.00140768 0.00000228 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.56284767 -0.00173589 -0.00191652 0.00000333 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.55949117 -0.00024327 -0.00027930 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.51082573 0.00025749 0.00026506 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46628514 -0.00000939 -0.00001813 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41665863 -0.00008208 -0.00010376 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24195062 -0.00047767 -0.00042216 0.00000020 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23099036 -0.00007642 -0.00002619 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19334254 -0.00040612 -0.00037171 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18234804 0.00024422 0.00016727 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18218299 -0.00035114 -0.00033111 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.13353586 -0.00017376 -0.00011686 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 0.05207016 0.00134205 -0.00038864 -0.00000052 VJTIM 2 Mu2.0014 In2.006 In1.015 0.17511372 0.00047872 -0.00052793 -0.00000025 VJTIM 2 Mu2.0015 In2.006 In1.015 0.25929009 0.00041071 -0.00044156 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.83180122 -0.00004048 0.00002137 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.59560176 -0.00019194 -0.00011453 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.59224525 -0.00020230 -0.00019861 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.54357982 -0.00005276 -0.00013538 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49903922 -0.00010189 -0.00009448 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44941272 -0.00023272 -0.00028012 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27470470 -0.00031122 -0.00027492 0.00000009 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26374445 -0.00001039 -0.00001353 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22609663 -0.00022558 -0.00018902 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.21510213 0.00074345 0.00071400 0.00000053 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21493708 0.00008502 0.00015004 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.16628995 -0.00035117 -0.00029564 0.00000010 VJTIM 2 Mu2.0013 In2.006 In1.016 0.01931607 0.00086187 -0.00006095 -0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.016 0.14235963 0.00093872 -0.00095151 -0.00000089 VJTIM 2 Mu2.0015 In2.006 In1.016 0.22653600 0.00035086 -0.00056418 -0.00000020 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.84420209 0.00309299 0.00263436 0.00000815 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.60800263 0.00397944 0.00423294 0.00001684 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.60464613 -0.00014233 -0.00016599 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55598069 0.00024017 0.00036695 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.51144009 0.00007360 0.00003610 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.46181359 0.00009802 0.00006057 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28710558 0.00047471 0.00049269 0.00000023 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27614532 0.00010338 0.00007998 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23849750 0.00007129 0.00002233 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.22750300 -0.00023095 -0.00016702 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22733795 0.00057523 0.00055610 0.00000032 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.17869082 0.00045769 0.00040952 0.00000019 VJTIM 2 Mu2.0013 In2.006 In1.017 0.00691520 0.00000207 0.00000719 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.12995876 0.00026714 -0.00029815 -0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.017 0.21413513 -0.00038516 0.00032542 -0.00000013 VJTIM 2 Mu2.0016 In2.006 In1.017 0.29988341 -0.00050473 0.00048729 -0.00000025 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.00128871 -0.00020179 -0.00000107 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23491075 0.00058954 -0.00052381 -0.00000031 VJTIM 2 Mu2.0003 In2.007 In1.007 0.23826725 0.00012286 -0.00011003 -0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28693268 -0.00037617 0.00039044 -0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.02491419 0.00003883 -0.00000355 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21128527 0.00079009 -0.00081841 -0.00000065 VJTIM 2 Mu2.0003 In2.007 In1.008 0.21464177 -0.00004067 0.00006320 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26330721 0.00009425 -0.00010399 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.58699960 0.00082464 0.00075467 0.00000062 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.35080014 -0.00318242 -0.00354332 0.00001128 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.34744364 0.00002519 0.00000182 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.29877820 0.00043536 0.00051368 0.00000022 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25423760 -0.00020350 -0.00028389 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20461110 0.00058207 0.00063583 0.00000037 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.02990309 0.00003605 0.00001082 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.01894283 -0.00013163 -0.00001599 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01870499 0.00077189 -0.00008798 -0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02969949 0.00053980 -0.00008971 -0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02986454 -0.00029704 0.00005468 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.009 0.07851167 0.00006043 -0.00003665 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.26411769 -0.00139220 0.00148247 -0.00000206 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.66196594 0.00009165 0.00001292 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42576649 0.00243986 0.00284187 0.00000693 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.42240998 -0.00020685 -0.00025864 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37374455 0.00064568 0.00070755 0.00000046 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.32920395 0.00004918 0.00011128 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.27957744 -0.00007335 -0.00012688 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10486943 0.00006297 0.00001998 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.09390917 -0.00021275 -0.00012744 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.05626136 -0.00144895 -0.00046910 0.00000068 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.04526685 0.00386440 0.00097142 0.00000375 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.04510180 0.00025528 0.00005504 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.010 0.00354532 0.00262478 -0.00005571 -0.00000015 VJTIM 2 Mu2.0013 In2.007 In1.010 0.18915134 -0.00085398 0.00098639 -0.00000084 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.67502278 0.00049474 0.00050209 0.00000025 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43882332 -0.00309051 -0.00363492 0.00001123 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43546682 0.00001556 0.00004003 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.38680139 -0.00012169 -0.00011697 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34226079 -0.00033758 -0.00045275 0.00000015 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29263428 0.00036831 0.00049234 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.11792627 0.00003759 0.00003383 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.10696601 0.00012620 0.00009923 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.06931820 0.00102274 0.00040588 0.00000042 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.05832369 -0.00222546 -0.00072292 0.00000161 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.05815864 0.00014903 0.00005466 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.00951152 -0.00194097 -0.00010969 0.00000021 VJTIM 2 Mu2.0013 In2.007 In1.011 0.17609450 0.00084836 -0.00087592 -0.00000074 VJTIM 2 Mu2.0014 In2.007 In1.011 0.29913807 -0.00048095 0.00069601 -0.00000033 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.74591070 -0.00018180 -0.00023574 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50971124 -0.00012600 -0.00009722 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50635474 -0.00007239 -0.00010271 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.45768930 0.00036447 0.00041768 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41314871 0.00009564 0.00006344 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36352220 -0.00040395 -0.00042207 0.00000017 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.18881419 -0.00025636 -0.00021941 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.17785393 -0.00098128 -0.00077702 0.00000076 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14020611 -0.00067310 -0.00048854 0.00000033 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.12921161 0.00156465 0.00103927 0.00000163 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.12904656 -0.00034775 -0.00021453 0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.08039943 0.00053548 0.00025294 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.012 0.10520659 0.00240226 -0.00138057 -0.00000332 VJTIM 2 Mu2.0014 In2.007 In1.012 0.22825015 -0.00083134 0.00107400 -0.00000089 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.75677018 -0.00084248 -0.00075361 0.00000063 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.52057072 -0.00089072 -0.00094654 0.00000084 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51721422 -0.00007736 -0.00005840 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.46854878 0.00053175 0.00057971 0.00000031 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42400818 -0.00012567 -0.00009653 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37438168 -0.00028316 -0.00034738 0.00000010 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.19967366 -0.00070933 -0.00062598 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.18871341 -0.00232792 -0.00193039 0.00000449 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15106559 -0.00031601 -0.00022364 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.14007109 0.00268672 0.00188662 0.00000507 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.13990604 -0.00232799 -0.00166290 0.00000387 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.09125891 0.00174080 0.00089780 0.00000156 VJTIM 2 Mu2.0013 In2.007 In1.013 0.09434711 0.00150321 -0.00075352 -0.00000113 VJTIM 2 Mu2.0014 In2.007 In1.013 0.21739067 -0.00020362 0.00016116 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.79000782 -0.00008683 0.00007682 -0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55380836 -0.00492655 -0.00541277 0.00002667 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.55045185 0.00018781 0.00024468 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50178642 0.00039769 0.00041377 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45724582 -0.00033886 -0.00042882 0.00000015 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40761932 -0.00058922 -0.00054001 0.00000032 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23291130 -0.00121147 -0.00115443 0.00000140 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22195104 -0.00265862 -0.00245113 0.00000652 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18430323 -0.00087187 -0.00078075 0.00000068 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.17330873 0.00224637 0.00182067 0.00000409 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.17314368 -0.00275761 -0.00224320 0.00000619 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.12449655 0.00137781 0.00088109 0.00000121 VJTIM 2 Mu2.0013 In2.007 In1.014 0.06110947 -0.00033950 0.00014984 -0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.014 0.18415303 0.00107167 -0.00121168 -0.00000130 VJTIM 2 Mu2.0015 In2.007 In1.014 0.26832940 0.00072668 -0.00050197 -0.00000036 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.80351144 0.00029503 0.00012275 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56731198 0.00233151 0.00265884 0.00000620 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.56395547 -0.00021929 -0.00021213 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51529004 0.00004716 0.00006541 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47074944 0.00061603 0.00064016 0.00000039 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42112294 0.00006315 0.00013505 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24641492 0.00064580 0.00061157 0.00000039 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.23545466 0.00110275 0.00103573 0.00000114 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19780685 -0.00028115 -0.00024877 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.18681235 0.00117016 0.00103565 0.00000121 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.18664730 0.00228081 0.00198402 0.00000453 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.13800017 0.00079156 0.00054543 0.00000043 VJTIM 2 Mu2.0013 In2.007 In1.015 0.04760585 0.00052988 -0.00016823 -0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.015 0.17064941 -0.00094114 0.00101917 -0.00000096 VJTIM 2 Mu2.0015 In2.007 In1.015 0.25482578 -0.00037413 0.00029022 -0.00000011 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.83626552 0.00068762 0.00043927 0.00000030 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.60006607 0.00074962 0.00076822 0.00000058 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.59670956 -0.00027923 -0.00024805 0.00000007 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54804413 -0.00016565 -0.00020806 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50350353 -0.00071797 -0.00073523 0.00000053 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45387703 0.00094311 0.00100831 0.00000095 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27916901 0.00043958 0.00041933 0.00000018 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.26820875 0.00038564 0.00035360 0.00000014 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.23056094 -0.00086240 -0.00082099 0.00000071 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.21956643 0.00138661 0.00117527 0.00000163 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.21940139 0.00024650 0.00008757 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17075426 0.00252905 0.00200379 0.00000507 VJTIM 2 Mu2.0013 In2.007 In1.016 0.01485176 0.00113009 -0.00009598 -0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.016 0.13789533 -0.00188569 0.00179178 -0.00000338 VJTIM 2 Mu2.0015 In2.007 In1.016 0.22207169 -0.00066806 0.00086459 -0.00000058 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.84866640 0.00068883 0.00059983 0.00000041 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.61246694 -0.00415882 -0.00451751 0.00001879 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.60911043 -0.00003776 -0.00004502 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.56044500 0.00028909 0.00036979 0.00000011 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51590440 -0.00113298 -0.00118366 0.00000134 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46627790 0.00020250 0.00034227 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29156988 0.00000719 0.00000761 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28060962 0.00001344 0.00007040 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24296181 0.00057943 0.00057576 0.00000033 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23196731 -0.00249938 -0.00244961 0.00000612 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23180226 -0.00038488 -0.00041480 0.00000016 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.18315513 -0.00293237 -0.00243555 0.00000714 VJTIM 2 Mu2.0013 In2.007 In1.017 0.00245089 0.00105858 -0.00001483 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.017 0.12549445 -0.00089192 0.00082437 -0.00000074 VJTIM 2 Mu2.0015 In2.007 In1.017 0.20967082 0.00011181 -0.00013602 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29541910 0.00070354 -0.00078698 -0.00000055 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.04255171 -0.00006734 0.00000015 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19364775 -0.00006371 0.00004569 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.19700425 0.00008105 -0.00006337 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24566969 -0.00020265 0.00019843 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29021028 -0.00003762 0.00003017 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.06617719 -0.00002435 -0.00003962 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17002227 -0.00011231 0.00012011 -0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.008 0.17337878 -0.00005411 0.00004234 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22204421 0.00010716 -0.00010494 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26658481 0.00000568 -0.00000291 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.62826260 0.00053379 0.00053119 0.00000028 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.39206314 0.00040925 0.00053869 0.00000022 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.38870663 -0.00007419 -0.00007885 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.34004120 0.00029755 0.00033328 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29550060 0.00006009 0.00006779 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24587410 -0.00012765 -0.00021656 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07116608 -0.00018213 -0.00006198 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06020583 -0.00001946 -0.00001011 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02255801 -0.00029919 -0.00003793 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01156351 0.00080255 0.00005180 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01139846 0.00054284 0.00003640 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.009 0.03724867 -0.00037764 0.00008260 -0.00000003 VJTIM 2 Mu2.0013 In2.008 In1.009 0.22285469 -0.00076029 0.00082255 -0.00000063 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.70322894 -0.00031744 -0.00035452 0.00000011 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46702948 -0.00042004 -0.00048603 0.00000020 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.46367298 -0.00010141 -0.00012089 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41500755 0.00041906 0.00038572 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.37046695 0.00005788 0.00003734 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.32084044 -0.00005851 -0.00001778 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14613243 0.00001144 -0.00000886 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.13517217 -0.00013057 -0.00007717 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09752436 -0.00035419 -0.00016717 0.00000006 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.08652985 0.00052016 0.00021840 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.08636480 0.00005173 0.00006334 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.03771768 -0.00426180 -0.00090926 0.00000388 VJTIM 2 Mu2.0013 In2.008 In1.010 0.14788834 -0.00108803 0.00097667 -0.00000106 VJTIM 2 Mu2.0014 In2.008 In1.010 0.27093191 0.00012634 -0.00017472 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.71628578 0.00058014 0.00061145 0.00000035 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.48008632 0.00068585 0.00081705 0.00000056 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.47672982 -0.00006493 -0.00005040 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42806438 -0.00009433 -0.00004476 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38352379 -0.00006763 -0.00003682 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33389728 -0.00007511 -0.00020646 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.15918927 -0.00004656 -0.00002327 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.14822901 -0.00002199 -0.00001230 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11058119 0.00001743 0.00000420 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.09958669 -0.00004254 -0.00003391 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.09942164 -0.00008600 -0.00010032 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.05077452 0.00296974 0.00084807 0.00000252 VJTIM 2 Mu2.0013 In2.008 In1.011 0.13483150 0.00078799 -0.00062109 -0.00000049 VJTIM 2 Mu2.0014 In2.008 In1.011 0.25787507 0.00002777 0.00001391 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.78717370 -0.00001434 -0.00002166 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.55097424 0.00018272 0.00017990 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.54761774 -0.00007184 -0.00004747 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49895230 0.00023387 0.00023121 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45441170 -0.00013864 -0.00012870 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40478520 0.00016930 0.00014451 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.23007718 0.00005777 0.00003885 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.21911693 -0.00001456 0.00000517 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18146911 -0.00011092 -0.00007074 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17047461 -0.00014604 -0.00019505 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17030956 0.00032513 0.00022744 0.00000007 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.12166243 -0.00115743 -0.00072694 0.00000084 VJTIM 2 Mu2.0013 In2.008 In1.012 0.06394359 0.00151311 -0.00052074 -0.00000079 VJTIM 2 Mu2.0014 In2.008 In1.012 0.18698715 -0.00018744 0.00013269 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.27116352 0.00011497 -0.00017462 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.79803318 -0.00016420 -0.00018166 0.00000003 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.56183372 -0.00009684 -0.00006344 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.55847721 0.00002912 0.00006350 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50981178 0.00029589 0.00025071 0.00000007 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46527118 -0.00004069 -0.00006636 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41564468 0.00001051 0.00001905 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24093666 -0.00013439 -0.00009685 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.22997640 0.00007991 0.00008481 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19232859 -0.00012243 -0.00009134 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18133409 0.00060879 0.00050978 0.00000031 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18116904 0.00256882 0.00219651 0.00000564 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.13252191 -0.00316960 -0.00213771 0.00000678 VJTIM 2 Mu2.0013 In2.008 In1.013 0.05308411 0.00075147 -0.00021912 -0.00000016 VJTIM 2 Mu2.0014 In2.008 In1.013 0.17612767 -0.00023298 0.00018684 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.26030404 0.00017933 -0.00024957 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.83127082 0.00152930 0.00131698 0.00000201 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.59507136 0.00136977 0.00138429 0.00000190 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.59171485 0.00009744 0.00015470 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54304942 0.00015070 0.00010112 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49850882 -0.00003189 0.00002303 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44888232 -0.00000032 -0.00012360 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27417430 0.00024401 0.00023256 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26321404 0.00020088 0.00021675 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22556623 -0.00000319 0.00001603 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.21457173 -0.00056107 -0.00055444 0.00000031 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21440668 0.00237676 0.00206745 0.00000491 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.16575955 -0.00254345 -0.00194534 0.00000495 VJTIM 2 Mu2.0013 In2.008 In1.014 0.01984647 -0.00064467 0.00007590 -0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.014 0.14289004 -0.00018117 0.00015940 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.014 0.22706640 -0.00025237 0.00021647 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.84477444 -0.00077380 -0.00068534 0.00000053 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60857498 -0.00054202 -0.00057299 0.00000031 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.60521847 -0.00017593 -0.00015746 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55655304 0.00010625 0.00010226 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.51201244 -0.00000154 -0.00002317 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.46238594 0.00062630 0.00060334 0.00000038 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28767792 -0.00013183 -0.00011591 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27671766 -0.00021365 -0.00017601 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23906985 0.00025257 0.00027602 0.00000007 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.22807535 -0.00117085 -0.00124217 0.00000145 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.22791030 -0.00255740 -0.00256038 0.00000655 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.17926317 -0.00091998 -0.00075720 0.00000070 VJTIM 2 Mu2.0013 In2.008 In1.015 0.00634285 0.00070209 -0.00002555 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.015 0.12938642 0.00009611 -0.00009097 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.21356278 0.00011979 -0.00011361 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 0.29931106 0.00064300 -0.00070946 -0.00000046 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.87752852 -0.00001056 0.00001490 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.64132906 -0.00007143 -0.00002772 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.63797256 -0.00025753 -0.00020885 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58930713 -0.00000032 -0.00006847 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.54476653 -0.00004348 -0.00002833 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.49514002 -0.00082926 -0.00078820 0.00000065 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.32043201 -0.00017697 -0.00018671 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30947175 -0.00048901 -0.00044489 0.00000022 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.27182394 -0.00049233 -0.00055577 0.00000027 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26082943 0.00116489 0.00135205 0.00000157 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26066438 0.00132260 0.00146325 0.00000194 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21201726 -0.00322106 -0.00283341 0.00000913 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.02641124 0.00068213 0.00008101 0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.016 0.09663233 0.00025025 -0.00018995 -0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.016 0.18080870 0.00011529 -0.00016139 -0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.016 0.26655698 0.00080202 -0.00077034 -0.00000062 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.88992940 0.00141696 0.00122793 0.00000174 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.65372994 0.00117998 0.00122238 0.00000144 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.65037343 -0.00008000 -0.00008853 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.60170800 0.00012613 0.00023129 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55716740 -0.00013874 -0.00007116 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50754090 -0.00053728 -0.00066709 0.00000036 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.33283288 0.00014140 0.00010609 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32187262 0.00003034 -0.00000649 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28422481 -0.00056176 -0.00060430 0.00000034 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27323031 0.00140561 0.00146159 0.00000205 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27306526 0.00071142 0.00082613 0.00000059 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22441813 0.00391799 0.00354724 0.00001390 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.03881211 0.00035033 0.00005366 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 0.08423146 0.00007380 -0.00005681 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.16840782 -0.00009625 0.00006388 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.25415610 0.00036350 -0.00036073 -0.00000013 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.06117502 0.00002074 -0.00000162 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17502444 -0.00049705 0.00044806 -0.00000022 VJTIM 2 Mu2.0003 In2.009 In1.007 0.17838094 0.00009437 -0.00007915 -0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22704638 -0.00040455 0.00038003 -0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27158698 -0.00012183 0.00010476 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.08480050 0.00010007 0.00006337 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15139896 -0.00059635 0.00036484 -0.00000022 VJTIM 2 Mu2.0003 In2.009 In1.008 0.15475547 0.00000632 0.00001831 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20342090 0.00003870 -0.00003813 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24796150 -0.00016572 0.00016836 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29758800 0.00043080 -0.00044155 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.64688591 -0.00036378 -0.00036232 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.41068645 0.00174678 0.00187558 0.00000328 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.40732994 0.00000289 -0.00001067 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35866451 0.00060408 0.00071172 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31412391 0.00015930 0.00018762 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26449741 -0.00056909 -0.00061073 0.00000035 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.08978939 0.00086483 0.00040833 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.07882913 -0.00040748 -0.00017677 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04118132 -0.00041026 -0.00008812 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03018682 0.00059683 0.00009799 0.00000006 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03002177 -0.00093612 -0.00015419 0.00000014 VJTIM 2 Mu2.0012 In2.009 In1.009 0.01862536 -0.00035292 0.00003408 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.20423138 -0.00201921 0.00192404 -0.00000389 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.72185225 0.00036962 0.00033053 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48565279 -0.00120570 -0.00119787 0.00000144 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.48229629 -0.00020441 -0.00020897 0.00000004 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43363085 0.00055263 0.00067968 0.00000038 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.38909025 0.00008031 0.00002902 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.33946375 0.00033755 0.00035225 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16475574 -0.00069996 -0.00050169 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.15379548 -0.00009848 -0.00003700 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11614766 0.00012601 0.00006896 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.10515316 0.00029939 0.00015439 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.10498811 0.00048676 0.00024742 0.00000012 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.05634098 0.00048551 0.00015137 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.010 0.12926504 0.00033984 -0.00025734 -0.00000009 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25230860 0.00027378 -0.00032155 -0.00000009 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.73490909 -0.00133101 -0.00115917 0.00000154 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49870963 0.00010674 0.00008307 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.49535313 0.00010194 0.00013207 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44668769 0.00011958 0.00011088 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40214709 0.00005694 0.00009455 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35252059 -0.00081652 -0.00090587 0.00000074 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.17781258 -0.00001011 -0.00002685 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.16685232 -0.00063113 -0.00044463 0.00000028 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.12920450 -0.00016685 -0.00009672 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.11821000 0.00040412 0.00024739 0.00000010 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.11804495 -0.00118020 -0.00068269 0.00000081 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.06939782 -0.00070911 -0.00026025 0.00000018 VJTIM 2 Mu2.0013 In2.009 In1.011 0.11620820 0.00054855 -0.00032859 -0.00000018 VJTIM 2 Mu2.0014 In2.009 In1.011 0.23925176 -0.00016677 0.00015564 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.80579701 -0.00088722 -0.00064456 0.00000057 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56959755 -0.00107883 -0.00105818 0.00000114 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.56624104 0.00001318 -0.00006282 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51757561 0.00041657 0.00045810 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47303501 -0.00022841 -0.00021683 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42340851 -0.00011479 -0.00011736 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.24870049 -0.00063597 -0.00059372 0.00000038 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.23774023 -0.00019439 -0.00013354 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20009242 0.00001077 0.00000335 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.18909792 0.00052338 0.00043706 0.00000023 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.18893287 -0.00010471 -0.00007948 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.14028574 -0.00001761 -0.00000575 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.04532028 0.00231750 -0.00058091 -0.00000135 VJTIM 2 Mu2.0014 In2.009 In1.012 0.16836384 -0.00011343 0.00008836 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.25254021 0.00006672 -0.00003483 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.81665648 0.00087927 0.00065010 0.00000057 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.58045703 0.00173291 0.00175382 0.00000304 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.57710052 -0.00032793 -0.00035899 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52843509 0.00017014 0.00022237 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48389449 0.00003289 -0.00003522 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43426799 0.00053745 0.00059559 0.00000032 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.25955997 0.00105322 0.00105848 0.00000111 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.24859971 0.00034228 0.00028856 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21095190 -0.00018001 -0.00015859 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.19995739 -0.00011356 -0.00011936 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.19979235 0.00049821 0.00041368 0.00000021 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.15114522 0.00055403 0.00040393 0.00000022 VJTIM 2 Mu2.0013 In2.009 In1.013 0.03446080 0.00068376 -0.00011963 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.013 0.15750437 -0.00042623 0.00035208 -0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.013 0.24168073 -0.00024710 0.00020916 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.84989412 -0.00096452 -0.00076715 0.00000074 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.61369466 -0.00097194 -0.00089987 0.00000087 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.61033816 -0.00009771 -0.00009760 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.56167273 0.00010732 0.00014028 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.51713213 0.00000275 0.00005351 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.46750562 -0.00015603 -0.00015897 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.29279761 -0.00044084 -0.00044863 0.00000020 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.28183735 0.00018912 0.00022044 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.24418954 0.00015785 0.00014110 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.23319503 0.00002290 0.00003598 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.23302998 -0.00048628 -0.00043688 0.00000021 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.18438286 0.00027688 0.00022571 0.00000006 VJTIM 2 Mu2.0013 In2.009 In1.014 0.00122316 -0.00026342 0.00000138 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 0.12426673 0.00021959 -0.00014314 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 0.20844310 0.00017359 -0.00017232 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.014 0.29419138 -0.00020298 0.00023310 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.86339774 -0.00040247 -0.00022766 0.00000009 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.62719829 -0.00023586 -0.00025695 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.62384178 0.00007776 0.00009120 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.57517635 0.00042174 0.00045315 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.53063575 -0.00013949 -0.00014621 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.48100924 -0.00066685 -0.00073107 0.00000049 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.30630123 -0.00026614 -0.00028077 0.00000007 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.29534097 -0.00057325 -0.00052803 0.00000030 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.25769316 -0.00010947 -0.00011229 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.24669865 0.00063093 0.00063852 0.00000040 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.24653360 -0.00038083 -0.00034403 0.00000013 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.19788648 -0.00009707 -0.00007374 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.01228046 0.00067096 0.00004687 0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.015 0.11076311 -0.00007963 0.00004049 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.015 0.19493948 0.00000239 0.00001624 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 0.28068776 0.00065882 -0.00075900 -0.00000050 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.89615183 -0.00077757 -0.00055955 0.00000044 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.65995237 -0.00123241 -0.00114506 0.00000141 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.65659587 -0.00009912 -0.00005939 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.60793043 0.00007699 0.00013718 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.56338984 0.00013366 0.00015889 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.51376333 -0.00025725 -0.00031677 0.00000008 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.33905532 -0.00078885 -0.00080539 0.00000064 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.32809506 -0.00038886 -0.00033928 0.00000013 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.29044724 0.00032502 0.00032958 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.27945274 -0.00050308 -0.00051443 0.00000026 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.27928769 -0.00064572 -0.00070312 0.00000045 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.23064056 0.00026259 0.00023044 0.00000006 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.04503455 0.00139768 0.00033823 0.00000047 VJTIM 2 Mu2.0014 In2.009 In1.016 0.07800902 0.00007629 -0.00004250 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.016 0.16218539 0.00015297 -0.00008504 -0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.016 0.24793367 0.00138015 -0.00139919 -0.00000193 VJTIM 2 Mu2.0017 In2.009 In1.016 0.29759741 0.00008314 -0.00008226 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.90855270 -0.00161632 -0.00124144 0.00000201 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.67235324 -0.00164800 -0.00151831 0.00000250 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.66899674 -0.00009062 -0.00007666 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.62033131 0.00032147 0.00029922 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.57579071 0.00032067 0.00028236 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.52616420 -0.00027784 -0.00031081 0.00000009 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.35145619 -0.00110167 -0.00112711 0.00000124 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.34049593 -0.00059802 -0.00052513 0.00000031 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.30284812 0.00005867 0.00006748 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.29185361 0.00047332 0.00048488 0.00000023 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.29168856 -0.00056275 -0.00061181 0.00000034 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.24304144 -0.00069250 -0.00064113 0.00000044 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.05743542 0.00121198 0.00038008 0.00000046 VJTIM 2 Mu2.0014 In2.009 In1.017 0.06560815 0.00016328 -0.00006739 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.017 0.14978452 0.00023463 -0.00014636 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.017 0.23553280 0.00125008 -0.00124996 -0.00000156 VJTIM 2 Mu2.0017 In2.009 In1.017 0.28519654 0.00002807 -0.00002551 0.00000000 ATVX 1 Mu1.0001 Se1.024 0.20255658 0.00004765 -0.00004493 0.00000000 ATVX 1 Mu1.0002 Se1.024 0.22209936 0.00001278 0.00000424 0.00000000 ATVX 1 Mu1.0003 Se1.024 0.22243524 -0.00000811 0.00000437 0.00000000 ATVX 1 Mu1.0004 Se1.024 0.23596689 0.00002292 -0.00001686 0.00000000 ATVX 1 Mu1.0005 Se1.024 0.23695012 -0.00003853 0.00003629 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.25486484 -0.00001494 0.00001516 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.25668988 -0.00029428 0.00032809 -0.00000010 ATVX 1 Mu1.0008 Se1.024 0.27345942 0.00001318 -0.00001657 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.27415712 0.00002981 -0.00003908 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.28453377 -0.00005587 0.00008971 -0.00000001 ATVX 1 Mu1.0011 Se1.024 0.28629715 0.00002124 -0.00003445 0.00000000 ATVX 1 Mu1.0001 Se1.025 0.22899824 -0.00001188 0.00000630 0.00000000 ATVX 1 Mu1.0002 Se1.025 0.24854102 -0.00000924 0.00000275 0.00000000 ATVX 1 Mu1.0003 Se1.025 0.24887689 0.00000554 -0.00000488 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.26240855 0.00000362 0.00000091 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.26339177 -0.00001164 0.00001662 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.28130650 -0.00001117 0.00002136 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.28313153 0.00007711 -0.00005444 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.29990107 -0.00000616 0.00000395 0.00000000 ATVX 1 Mu1.0001 Se1.026 0.23984528 0.00003140 -0.00003446 0.00000000 ATVX 1 Mu1.0002 Se1.026 0.25938806 0.00004354 -0.00004787 0.00000000 ATVX 1 Mu1.0003 Se1.026 0.25972393 -0.00000058 -0.00000305 0.00000000 ATVX 1 Mu1.0004 Se1.026 0.27325559 0.00000744 -0.00000502 0.00000000 ATVX 1 Mu1.0005 Se1.026 0.27423881 -0.00003993 0.00003501 0.00000000 ATVX 1 Mu1.0006 Se1.026 0.29215353 0.00007716 -0.00010767 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Mu1.0001 Se1.033 In1.017 In1.017 0.25701339 0.00071863 -0.00105088 -0.00000076 VJAIP 1 Mu1.0001 Se1.034 In1.017 In1.017 0.26624885 0.00006334 -0.00008234 -0.00000001 VJAIP 1 Mu1.0001 Se1.035 In1.017 In1.017 0.27473466 0.00098481 -0.00127580 -0.00000126 VJAIP 1 Mu1.0001 Se1.036 In1.017 In1.017 0.28158754 -0.00009538 0.00014956 -0.00000001 VJAIP 1 Mu1.0001 Se1.037 In1.017 In1.017 0.29657937 0.00079509 -0.00100278 -0.00000080 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29153934 0.00010162 -0.00013080 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.006 0.23758474 -0.00021457 0.00024966 -0.00000005 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.006 0.26402639 -0.00000685 0.00000767 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.006 In2.006 0.27487343 0.00023489 -0.00030739 -0.00000007 VJAIP 1 Mu1.0001 Se1.027 In2.006 In2.006 0.29658466 0.00023682 -0.00029711 -0.00000007 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28707503 -0.00003220 0.00005142 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23312043 0.00056332 -0.00067281 -0.00000038 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.006 0.25956208 -0.00003016 0.00004980 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27040912 -0.00039609 0.00051055 -0.00000020 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29212035 -0.00075039 0.00097258 -0.00000073 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.007 0.22865612 -0.00044792 0.00053368 -0.00000024 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.007 0.25509778 -0.00016692 0.00018416 -0.00000003 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.007 0.26594481 0.00023660 -0.00030073 -0.00000007 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.007 0.28765604 0.00063739 -0.00084458 -0.00000054 VJAIP 1 Mu1.0001 Se1.028 In2.007 In2.007 0.29735582 0.00067600 -0.00087264 -0.00000059 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.005 0.24581203 0.00002365 -0.00002604 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27225369 0.00001654 -0.00002531 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.005 0.28310072 -0.00004157 0.00006433 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.006 0.19185743 -0.00005939 0.00006243 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.006 0.21829909 -0.00001772 0.00002427 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.006 0.22914612 0.00006210 -0.00008166 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25085735 0.00007826 -0.00009943 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26055713 0.00009703 -0.00011465 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.006 0.28725100 -0.00004548 0.00005707 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.007 0.18739312 0.00012677 -0.00013659 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21383478 -0.00002426 0.00002709 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.007 0.22468182 0.00000801 -0.00000130 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.007 0.24639304 -0.00015735 0.00019569 -0.00000003 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.007 0.25609282 -0.00014380 0.00017457 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28278669 0.00005918 -0.00007938 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.007 0.29854371 -0.00022916 0.00030762 -0.00000007 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.008 0.14613013 -0.00000415 0.00000381 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.008 0.17257178 0.00000040 -0.00000069 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.008 0.18341882 0.00001286 -0.00001407 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.008 0.20513005 -0.00000473 0.00000453 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.008 0.21482982 0.00001038 -0.00000813 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.008 0.24152370 0.00001469 -0.00002002 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.008 0.25728071 0.00002415 -0.00003534 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In2.008 In2.008 0.26814310 0.00001040 -0.00001392 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.008 In2.008 0.28973036 -0.00001970 0.00002898 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.004 0.29779068 -0.00001234 0.00002321 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.22718872 0.00000080 0.00000523 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25363038 0.00001135 -0.00001329 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26447742 0.00027583 -0.00032443 -0.00000009 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28618864 0.00007790 -0.00009984 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29588842 -0.00009400 0.00009983 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17323412 -0.00039992 0.00039376 -0.00000016 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.19967578 0.00003266 -0.00003227 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21052282 0.00024024 -0.00028811 -0.00000007 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23223404 0.00057994 -0.00068292 -0.00000040 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24193382 0.00037839 -0.00042481 -0.00000016 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.006 0.26862769 -0.00030326 0.00037877 -0.00000011 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.006 0.28438471 0.00045789 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Se1.026 In2.009 In2.008 0.16479551 -0.00006687 0.00006326 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.008 0.18650674 0.00009717 -0.00010128 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.008 0.19620651 0.00019665 -0.00020661 -0.00000004 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22290039 -0.00003386 0.00003949 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.008 0.23865740 0.00015808 -0.00018680 -0.00000003 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.008 0.24951979 0.00003264 -0.00005225 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27110705 -0.00006219 0.00007685 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.008 0.28556953 0.00023587 -0.00030080 -0.00000007 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.008 0.29480499 -0.00005675 0.00006770 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.10888351 -0.00000445 0.00000135 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.13532517 0.00032985 -0.00026918 -0.00000009 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.14617220 -0.00120523 0.00104367 -0.00000126 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.16788343 0.00010007 -0.00009552 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.17758321 0.00095325 -0.00095688 -0.00000091 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.20427708 -0.00009277 0.00009808 -0.00000001 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22003409 0.00053673 -0.00060420 -0.00000032 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23089648 0.00226931 -0.00263224 -0.00000597 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.25248374 0.00008977 -0.00010835 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.26694622 -0.00013949 0.00016587 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.27618169 0.00184209 -0.00230300 -0.00000424 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.28466750 0.00103471 -0.00134164 -0.00000139 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.29152038 0.00018886 -0.00012780 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27238655 -0.00003297 0.00003205 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.25998568 -0.00056034 0.00072309 -0.00000041 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29069016 -0.00021950 0.00030930 -0.00000007 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.013 0.29792730 -0.00030354 0.00040993 -0.00000012 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26468966 0.00084275 -0.00105094 -0.00000089 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29539414 0.00065462 -0.00085315 -0.00000056 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25118604 -0.00013887 0.00016842 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28189052 0.00004325 -0.00005975 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.21843195 0.00020873 -0.00023557 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.24913643 0.00004178 -0.00003774 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.29853746 0.00004436 -0.00007588 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.20603108 0.00087317 -0.00097686 -0.00000085 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.23673556 0.00049412 -0.00059353 -0.00000029 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.28613659 0.00011727 -0.00027027 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29346299 0.00076451 -0.00102358 -0.00000078 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26022535 -0.00162103 0.00200956 -0.00000326 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29092983 -0.00039305 0.00047144 -0.00000019 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.24672173 0.00020867 -0.00022162 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.27742621 -0.00033623 0.00046933 -0.00000016 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.21396764 -0.00014493 0.00015879 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.24467212 -0.00047180 0.00055857 -0.00000026 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.016 0.29407316 -0.00036427 0.00047227 -0.00000017 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20156677 -0.00118798 0.00130887 -0.00000155 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23227125 -0.00080966 0.00091973 -0.00000074 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28167228 -0.00000697 0.00006371 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.26305947 0.00012857 -0.00016150 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29376395 -0.00005993 0.00006619 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25219999 -0.00001754 0.00002757 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28290447 -0.00016446 0.00022355 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.21896235 0.00013342 -0.00018150 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.24966683 0.00021116 -0.00028266 -0.00000006 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.014 0.29906787 -0.00004833 -0.00001146 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.20545873 0.00004260 -0.00004666 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.23616321 -0.00011259 0.00012107 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.28556425 0.00000175 0.00000045 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.17270464 0.00001575 -0.00000715 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.20340913 0.00010707 -0.00011302 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.25281016 -0.00004065 0.00004934 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.28009174 0.00005052 -0.00004094 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.16030377 0.00014329 -0.00015067 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.19100825 0.00023738 -0.00026946 -0.00000006 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.24040929 -0.00010976 0.00006255 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.26769087 0.00004789 -0.00005559 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.017 0.29296515 -0.00028427 0.00037808 -0.00000011 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24443616 0.00076949 -0.00091005 -0.00000070 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27514064 -0.00006640 0.00009284 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23357668 -0.00044769 0.00055588 -0.00000025 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26428116 -0.00041149 0.00050984 -0.00000021 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20033904 0.00139642 -0.00151035 -0.00000211 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23104353 -0.00049295 0.00059082 -0.00000029 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28044456 -0.00128831 0.00163747 -0.00000211 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.18683542 -0.00010595 0.00010399 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.21753991 0.00044189 -0.00051186 -0.00000023 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.26694094 0.00062032 -0.00078654 -0.00000049 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.015 0.29422252 -0.00005640 0.00006533 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.15408134 0.00010933 -0.00010038 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.18478582 0.00042357 -0.00044093 -0.00000019 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.23418685 0.00029972 -0.00037045 -0.00000011 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.26146844 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Mu2.0001 Se1.025 In2.004 In1.014 0.28563647 0.00009120 -0.00012178 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.014 0.29648351 -0.00025739 0.00033967 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.24569120 -0.00004645 0.00004667 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27213285 -0.00000926 0.00002157 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28297989 0.00025536 -0.00032325 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.21293711 -0.00003042 0.00001711 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.23937877 0.00002090 -0.00004823 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25022580 0.00019674 -0.00024727 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27193703 0.00010700 -0.00012630 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28163681 -0.00016136 0.00017435 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20053624 -0.00007082 0.00006285 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.22697789 0.00008694 -0.00012130 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.23782493 -0.00004232 0.00002337 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.25953616 0.00013836 -0.00017860 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.26923594 0.00006908 -0.00010267 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29592981 -0.00007563 0.00008373 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23268998 0.00031595 -0.00039710 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.25913164 -0.00015049 0.00018159 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.26997867 0.00016498 -0.00016916 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29168990 -0.00017873 0.00023407 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22183050 -0.00005677 0.00006831 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24827216 -0.00011537 0.00018388 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.25911920 0.00054660 -0.00068476 -0.00000037 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28083042 -0.00019009 0.00026612 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29053020 0.00014409 -0.00016935 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.18859286 0.00001148 -0.00001760 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21503452 0.00000939 -0.00000898 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22588156 0.00010660 -0.00011931 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24759278 0.00005506 -0.00006051 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25729256 -0.00007725 0.00010578 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28398643 0.00005485 -0.00008265 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.014 0.29974345 -0.00003931 0.00004960 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.17508924 0.00010830 -0.00010622 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20153090 -0.00003225 0.00002822 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21237794 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Mu2.0001 Se1.030 In2.005 In1.016 0.25348574 -0.00017763 0.00022393 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.26434813 0.00001373 0.00000230 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.016 0.28593539 -0.00000300 0.00005012 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.12993428 0.00014605 -0.00010750 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.15637594 -0.00006486 0.00006671 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.16722298 0.00009524 -0.00008793 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.18893420 -0.00012578 0.00012876 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.19863398 -0.00000780 -0.00000331 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.22532785 0.00012814 -0.00013767 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24108487 -0.00022367 0.00026941 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.25194725 -0.00005166 0.00009570 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.27353451 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Mu2.0001 Se1.027 In2.006 In1.012 0.23773530 -0.00047393 0.00058060 -0.00000028 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.24743508 0.00026225 -0.00029933 -0.00000008 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.27412895 0.00009613 -0.00011243 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.28988596 -0.00060833 0.00073500 -0.00000045 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.16787590 -0.00012068 0.00011240 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.19431756 0.00010115 -0.00010579 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.20516460 0.00121755 -0.00134787 -0.00000164 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.22687582 0.00023107 -0.00029094 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.23657560 0.00049270 -0.00058070 -0.00000029 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.26326947 -0.00011004 0.00014122 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.27902649 0.00027904 -0.00034842 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.28988887 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Mu2.0001 Se1.025 In2.006 In1.015 0.14757630 -0.00004782 0.00002906 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.15842334 -0.00020626 0.00017713 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.18013456 -0.00060250 0.00063543 -0.00000038 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.18983434 0.00007976 -0.00009463 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.21652821 0.00027913 -0.00032391 -0.00000009 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.23228523 -0.00037921 0.00040999 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.24314761 0.00049412 -0.00061758 -0.00000031 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.26473487 -0.00019487 0.00029622 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.27919736 -0.00078958 0.00101681 -0.00000080 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.28843282 0.00045999 -0.00058271 -0.00000027 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.015 0.29691864 -0.00074067 0.00099693 -0.00000074 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.08838056 0.00030744 -0.00015908 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.11482221 -0.00004243 0.00005474 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.12566925 -0.00026675 0.00018736 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.14738048 -0.00053476 0.00047595 -0.00000025 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.15708025 0.00013053 -0.00015429 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.18377413 0.00026547 -0.00022159 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.19953114 -0.00042681 0.00048593 -0.00000021 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.21039353 0.00031098 -0.00038354 -0.00000012 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.23198079 -0.00022591 0.00033452 -0.00000008 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.24644327 -0.00080591 0.00107444 -0.00000087 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.25567873 0.00044319 -0.00049371 -0.00000022 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.26416455 -0.00084888 0.00108167 -0.00000092 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.27101743 -0.00005134 0.00012584 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.28600925 -0.00025353 0.00028193 -0.00000007 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.016 0.29857647 -0.00042062 0.00045152 -0.00000019 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.07597968 0.00018330 -0.00007608 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.10242134 -0.00010261 0.00008253 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.11326838 0.00004956 -0.00002144 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.13497960 -0.00033694 0.00028644 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.14467938 -0.00004236 0.00004109 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.17137325 0.00015448 -0.00011488 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.18713027 -0.00038897 0.00041848 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.19799265 -0.00009139 0.00013545 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.21957991 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Mu2.0001 Se1.025 In2.007 In1.011 0.27160065 -0.00001712 0.00001580 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28244768 0.00003859 -0.00005068 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.17427107 0.00007550 -0.00008077 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.20071273 -0.00026324 0.00029106 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.21155977 0.00060031 -0.00066123 -0.00000040 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.23327099 -0.00033974 0.00041700 -0.00000014 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.24297077 0.00036794 -0.00041249 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.26966464 0.00007423 -0.00010271 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.28542166 -0.00034797 0.00045114 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.29628404 0.00034635 -0.00049230 -0.00000017 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16341160 0.00042174 -0.00041560 -0.00000018 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18985325 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0.00006712 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18308446 0.00026138 -0.00025069 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.20977834 0.00001082 -0.00000948 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22553535 0.00000479 0.00000975 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23639774 0.00009513 -0.00012075 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.25798500 -0.00013001 0.00013762 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27244748 0.00001804 -0.00001573 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28168294 -0.00071764 0.00092266 -0.00000066 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29016876 -0.00058161 0.00075240 -0.00000044 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29702164 -0.00019300 0.00026486 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10352529 0.00027982 -0.00018038 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.12996695 0.00023679 -0.00018733 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14081398 -0.00051166 0.00041956 -0.00000021 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16252521 -0.00033760 0.00032611 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17222499 0.00037391 -0.00036745 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.19891886 0.00011245 -0.00011928 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21467587 -0.00006255 0.00006946 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22553826 0.00071216 -0.00082895 -0.00000059 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24712552 0.00008706 -0.00008109 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26158800 -0.00078705 0.00098887 -0.00000078 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27082347 0.00065388 -0.00078727 -0.00000051 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27930928 -0.00053147 0.00069201 -0.00000037 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28616216 -0.00024635 0.00034477 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07028765 -0.00012011 0.00005338 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09672931 0.00041601 -0.00025489 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10757634 -0.00066390 0.00044913 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.12928757 0.00027521 -0.00021352 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.13898735 0.00052046 -0.00044257 -0.00000023 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16568122 -0.00021303 0.00020163 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18143823 0.00066883 -0.00066821 -0.00000045 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19230062 0.00141967 -0.00149617 -0.00000212 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21388788 0.00010373 -0.00008758 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.22835036 0.00005635 -0.00005938 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.23758583 0.00119570 -0.00141137 -0.00000169 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24607164 0.00088113 -0.00106081 -0.00000093 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25292452 -0.00010915 0.00020223 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.26791635 0.00116588 -0.00143458 -0.00000167 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28048357 -0.00078877 0.00100816 -0.00000080 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28524997 -0.00029767 0.00037793 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05678403 -0.00002715 0.00000963 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08322569 -0.00023081 0.00012617 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09407272 0.00077568 -0.00046767 -0.00000036 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11578395 -0.00001934 0.00000718 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12548373 -0.00014593 0.00011431 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15217760 0.00003251 -0.00002503 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.16793461 -0.00028058 0.00027604 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.17879700 -0.00092534 0.00092653 -0.00000086 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20038426 0.00002940 -0.00005501 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21484674 0.00018160 -0.00020931 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22408221 -0.00123634 0.00141559 -0.00000175 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23256802 -0.00038621 0.00045129 -0.00000017 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.23942090 -0.00046498 0.00049719 -0.00000023 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25441273 -0.00067833 0.00079450 -0.00000054 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26697995 0.00049868 -0.00064745 -0.00000032 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27174635 0.00016162 -0.00023700 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29488899 -0.00071614 0.00092165 -0.00000066 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02402994 -0.00007881 0.00001120 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.27975047 0.00019054 -0.00025153 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05047160 -0.00011648 0.00003582 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06131864 0.00057107 -0.00023500 -0.00000013 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08302986 0.00001469 -0.00000661 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09272964 -0.00003941 0.00002579 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.11942351 -0.00001405 -0.00000001 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13518053 -0.00013181 0.00010455 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14604291 -0.00081192 0.00071596 -0.00000058 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.16763017 -0.00020138 0.00018332 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18209266 0.00029701 -0.00032222 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19132812 -0.00106034 0.00111488 -0.00000118 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19981393 -0.00011496 0.00015284 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20666681 -0.00030956 0.00027912 -0.00000009 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22165864 -0.00038064 0.00044444 -0.00000017 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23422586 0.00034713 -0.00039584 -0.00000014 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.23899226 0.00014789 -0.00018965 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26213491 -0.00079170 0.00097869 -0.00000077 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27505272 0.00059857 -0.00077060 -0.00000046 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01162907 -0.00011060 0.00000792 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.26734960 -0.00004861 0.00006473 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03807073 0.00007917 -0.00002154 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.29379125 0.00029006 -0.00037831 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.04891776 0.00000572 -0.00000991 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07062899 0.00020717 -0.00009780 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08032877 0.00048528 -0.00025330 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10702264 -0.00013352 0.00008345 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12277965 0.00028630 -0.00021571 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13364204 0.00043173 -0.00034883 -0.00000015 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15522930 0.00002189 -0.00003066 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.16969178 0.00027792 -0.00029715 -0.00000008 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.17892725 -0.00004822 0.00006254 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.18741306 0.00048988 -0.00050035 -0.00000025 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19426594 -0.00007196 0.00009697 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20925777 0.00040715 -0.00043012 -0.00000018 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22182499 -0.00028915 0.00032722 -0.00000009 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22659139 -0.00018796 0.00020220 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.24973403 0.00003574 -0.00001958 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26265184 0.00022183 -0.00027709 -0.00000006 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28876483 -0.00005866 0.00006123 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.24993742 -0.00019905 0.00028024 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28064190 -0.00018148 0.00025401 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.23907794 0.00012259 -0.00013234 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.26978242 -0.00004323 0.00006916 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.22821846 -0.00026957 0.00032349 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.25892294 -0.00036302 0.00046237 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.28978506 -0.00023270 0.00030394 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27672822 0.00008417 -0.00012082 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20584030 0.00021490 -0.00024299 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23654478 0.00009304 -0.00010756 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28594582 0.00020664 -0.00028248 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19498082 0.00012386 -0.00013827 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22568531 -0.00024353 0.00028918 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27508634 -0.00024043 0.00029699 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16174319 0.00034186 -0.00032141 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19244767 -0.00012121 0.00013596 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24184870 -0.00044993 0.00054278 -0.00000024 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.26913029 0.00021248 -0.00027860 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29440456 -0.00028254 0.00035583 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27628144 0.00020983 -0.00027245 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26322460 -0.00021885 0.00028315 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29392908 -0.00005901 0.00009449 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19233668 -0.00018281 0.00019517 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22304116 -0.00013192 0.00016170 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27244220 -0.00020046 0.00026781 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.012 0.29972378 0.00013385 -0.00017910 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18147720 0.00020164 -0.00020568 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21218169 0.00035391 -0.00040616 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26158272 0.00025292 -0.00031446 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.28886430 0.00014229 -0.00019506 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.14823957 -0.00023151 0.00020396 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.17894405 0.00023050 -0.00024288 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.22834508 0.00048769 -0.00057090 -0.00000028 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25562666 -0.00016195 0.00020175 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28090094 0.00019152 -0.00023501 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.28969764 0.00060242 -0.00077574 -0.00000047 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29654325 0.00004087 -0.00006978 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13473594 -0.00003782 0.00003516 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16544043 -0.00029620 0.00028926 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21484146 -0.00039780 0.00045794 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24212304 -0.00004786 0.00006431 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.26739732 0.00002287 -0.00002956 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.27619402 -0.00023639 0.00030032 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28303963 -0.00013824 0.00018342 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24352735 0.00015433 -0.00019152 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27423183 -0.00007983 0.00009116 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23047051 -0.00014628 0.00018759 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26117499 -0.00005776 0.00008828 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.15958259 -0.00014528 0.00013614 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19028708 -0.00013759 0.00015296 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.23968811 -0.00015996 0.00020228 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26696969 0.00015180 -0.00020011 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29224397 0.00017975 -0.00023759 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.14872312 0.00020102 -0.00017751 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.17942760 0.00034672 -0.00035394 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.22882863 0.00015854 -0.00018939 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25611022 0.00008358 -0.00010928 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28138450 -0.00030858 0.00039563 -0.00000012 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29018119 0.00005417 -0.00006923 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29702680 -0.00009116 0.00010853 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11548548 -0.00015806 0.00011171 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14618996 0.00026234 -0.00023383 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19559099 0.00035514 -0.00038179 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22287258 -0.00018500 0.00020740 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.24814686 0.00007275 -0.00008115 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25694355 0.00041399 -0.00051520 -0.00000021 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26378917 -0.00009010 0.00009888 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28772860 0.00061518 -0.00079457 -0.00000049 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10198186 -0.00007898 0.00005509 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13268634 -0.00037884 0.00031193 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18208737 -0.00039793 0.00041756 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.20936896 0.00002013 -0.00001408 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23464324 0.00010894 -0.00013019 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24343993 -0.00021289 0.00026006 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25028555 0.00003421 -0.00002761 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27422498 -0.00056470 0.00071990 -0.00000041 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29371275 0.00038728 -0.00049473 -0.00000019 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.015 0.29984182 -0.00004814 0.00006050 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.06922777 -0.00006514 0.00003257 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.09993225 -0.00025090 0.00016341 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.14933328 -0.00022114 0.00020350 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.17661487 0.00005476 -0.00005012 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20188915 0.00010989 -0.00012477 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21068584 -0.00009146 0.00010483 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.21753146 0.00009598 -0.00010290 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24147089 -0.00033263 0.00040390 -0.00000013 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26095866 0.00026263 -0.00032597 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.26708773 -0.00009362 0.00011836 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23112648 -0.00006435 0.00007320 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26183096 -0.00003250 0.00003893 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.21806964 -0.00006307 0.00008161 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.24877412 -0.00011210 0.00014129 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.011 0.29817515 -0.00004726 0.00006284 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14718172 0.00006492 -0.00005541 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17788620 -0.00006221 0.00007370 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22728724 0.00000847 -0.00000950 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25456882 0.00006227 -0.00008957 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.27984310 -0.00012100 0.00014560 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28863980 0.00001975 -0.00003017 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29548541 -0.00010042 0.00013879 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13632224 0.00026865 -0.00022979 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16702673 0.00015788 -0.00015490 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21642776 -0.00006198 0.00006110 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24370934 0.00006766 -0.00008621 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26898362 -0.00042223 0.00054182 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27778032 -0.00023197 0.00030049 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28462593 0.00007960 -0.00009365 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10308461 0.00018949 -0.00012682 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13378909 0.00013254 -0.00010615 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18319012 -0.00017826 0.00017755 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21047170 0.00005257 -0.00007199 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23574598 -0.00024208 0.00028616 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24454268 -0.00027898 0.00032555 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25138829 0.00016074 -0.00018008 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27532773 0.00008234 -0.00010696 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29481549 0.00031722 -0.00039163 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.08958099 -0.00017167 0.00010304 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12028547 -0.00019005 0.00014409 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.16968650 0.00009206 -0.00008091 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19696808 -0.00002584 0.00003375 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22224236 0.00023203 -0.00027040 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23103906 0.00025253 -0.00029179 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23788467 -0.00015049 0.00016536 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26182411 -0.00016663 0.00021127 -0.00000004 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28131187 -0.00030238 0.00037032 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28744095 -0.00036349 0.00047672 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05682690 -0.00013558 0.00005327 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08753138 -0.00015566 0.00009309 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13693241 0.00005964 -0.00004335 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16421400 -0.00001241 0.00001002 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.18948828 0.00018136 -0.00019894 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.19828497 0.00018813 -0.00020266 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20513059 -0.00013609 0.00014307 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.22907002 -0.00013140 0.00016366 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.24855779 -0.00023987 0.00028641 -0.00000007 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25468686 -0.00027697 0.00034802 -0.00000010 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29348676 -0.00008712 0.00009928 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.04442603 0.00001089 -0.00000241 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07513051 -0.00001936 0.00001318 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.12453154 -0.00007213 0.00005672 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15181312 0.00002163 -0.00002624 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.17708740 -0.00001684 0.00000802 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.18588410 -0.00003112 0.00002564 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19272971 0.00001385 -0.00001116 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21666915 -0.00001891 0.00002456 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23615691 0.00004618 -0.00004872 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24228599 0.00005210 -0.00005754 0.00000000 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28108589 0.00004527 -0.00006073 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28767319 0.00004076 -0.00004804 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29096929 0.00008925 -0.00006803 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23701469 0.00088628 -0.00109913 -0.00000097 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26771917 0.00000914 -0.00007921 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18306009 -0.00028365 0.00029957 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21376457 -0.00084097 0.00096059 -0.00000081 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26316560 -0.00146045 0.00198580 -0.00000290 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29044719 0.00045580 -0.00066440 -0.00000030 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23255038 0.00078826 -0.00093093 -0.00000073 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26325486 -0.00009822 0.00010336 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17859578 0.00133937 -0.00135338 -0.00000181 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20930026 -0.00021878 0.00028156 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25870130 -0.00105633 0.00123256 -0.00000130 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28598288 0.00077183 -0.00108999 -0.00000084 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17413147 0.00040437 -0.00036940 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20483596 -0.00071103 0.00082279 -0.00000059 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25423699 -0.00107010 0.00129404 -0.00000138 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28151857 0.00022920 -0.00035731 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26188934 -0.00015835 0.00014561 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29259382 0.00017355 -0.00028111 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19128738 0.00059406 -0.00063856 -0.00000038 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22199186 -0.00007706 0.00005851 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27139290 -0.00034982 0.00052740 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29867448 0.00006800 -0.00006672 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13733278 0.00032224 -0.00025196 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16803727 -0.00059756 0.00061274 -0.00000037 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21743830 -0.00105972 0.00133376 -0.00000141 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24471988 0.00035172 -0.00044252 -0.00000016 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.26999416 -0.00093262 0.00114064 -0.00000106 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.27879086 0.00038536 -0.00049787 -0.00000019 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28563647 0.00063186 -0.00070056 -0.00000044 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13286848 0.00070569 -0.00055996 -0.00000040 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16357296 -0.00041549 0.00042183 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21297399 -0.00092329 0.00101875 -0.00000094 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24025558 0.00036968 -0.00048395 -0.00000018 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26552986 -0.00151453 0.00186826 -0.00000283 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27432655 0.00023504 -0.00029503 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28117216 0.00047423 -0.00052728 -0.00000025 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09160548 0.00021922 -0.00011580 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12230996 -0.00025947 0.00020993 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17171099 -0.00061975 0.00066354 -0.00000041 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19899258 0.00006498 -0.00005671 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22426686 -0.00060978 0.00069183 -0.00000042 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23306355 0.00015649 -0.00018733 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.23990917 0.00041584 -0.00043456 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26384860 -0.00008242 0.00010770 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28333637 -0.00041322 0.00052195 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28946544 0.00042496 -0.00055730 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24326603 -0.00033250 0.00040857 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27397051 0.00028882 -0.00031230 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17266407 0.00009717 -0.00008300 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20336856 -0.00016865 0.00017900 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25276959 -0.00019292 0.00019655 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28005117 0.00004217 -0.00005896 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11870948 0.00088777 -0.00066801 -0.00000059 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14941396 0.00009877 -0.00009551 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19881499 -0.00053079 0.00050724 -0.00000027 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22609658 0.00016802 -0.00017589 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25137085 -0.00174690 0.00213004 -0.00000372 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26016755 0.00073627 -0.00089709 -0.00000066 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26701316 0.00030459 -0.00036447 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29095260 -0.00015230 0.00022730 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11424517 0.00032865 -0.00022881 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14494965 -0.00100434 0.00085515 -0.00000086 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19435068 -0.00136373 0.00145472 -0.00000198 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22163227 0.00014739 -0.00011961 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24690655 -0.00096011 0.00113545 -0.00000109 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25570324 0.00057911 -0.00068171 -0.00000039 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26254886 0.00050796 -0.00057228 -0.00000029 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28648829 -0.00150741 0.00191688 -0.00000289 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07298217 0.00060606 -0.00029369 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10368665 -0.00027662 0.00017287 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15308768 -0.00080456 0.00068410 -0.00000055 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18036927 0.00023648 -0.00023073 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20564355 -0.00117108 0.00127714 -0.00000150 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21444024 0.00021753 -0.00024506 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22128586 0.00059097 -0.00063854 -0.00000038 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24522529 -0.00065715 0.00079219 -0.00000052 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26471306 -0.00067494 0.00083983 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27084213 0.00076515 -0.00095657 -0.00000073 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05435886 0.00105560 -0.00037417 -0.00000039 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08506334 -0.00083752 0.00045899 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13446438 -0.00135991 0.00109885 -0.00000149 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16174596 0.00066815 -0.00062299 -0.00000042 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18702024 -0.00117945 0.00119136 -0.00000141 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19581694 -0.00088170 0.00092863 -0.00000082 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20266255 0.00061384 -0.00059746 -0.00000037 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22660198 -0.00164902 0.00188493 -0.00000311 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24608975 0.00043054 -0.00049457 -0.00000021 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25221883 0.00159866 -0.00194265 -0.00000311 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29101872 0.00078239 -0.00097851 -0.00000077 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29760603 0.00066467 -0.00085994 -0.00000057 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.29360259 0.00012702 -0.00017127 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.26036495 -0.00019279 0.00025520 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.28680661 -0.00038170 0.00050615 -0.00000019 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.29765364 0.00011149 -0.00013480 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.24950547 -0.00023308 0.00027644 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.27594713 -0.00026318 0.00035468 -0.00000009 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.28679416 0.00149576 -0.00188388 -0.00000282 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.24686133 0.00006421 -0.00008780 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.27330298 0.00035495 -0.00046288 -0.00000016 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.28415002 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0.00008688 -0.00011738 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.17001013 -0.00022537 0.00018125 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.19645178 -0.00000246 -0.00000550 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.20729882 0.00036756 -0.00039680 -0.00000015 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.22901004 0.00025332 -0.00036837 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.23870982 0.00009583 -0.00013091 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.26540370 -0.00014752 0.00015854 -0.00000002 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.28116071 0.00017464 -0.00018455 -0.00000003 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.014 0.29202309 -0.00065143 0.00088566 -0.00000058 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.15650651 0.00010614 -0.00008013 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.18294816 0.00003454 -0.00003254 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.19379520 -0.00009576 0.00007822 -0.00000001 VJAIM 1 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Mu1.0001 Se1.033 In1.017 In1.016 0.26941426 -0.00051526 0.00080413 -0.00000041 VJAIM 1 Mu1.0001 Se1.034 In1.017 In1.016 0.27864972 0.00063141 -0.00072376 -0.00000046 VJAIM 1 Mu1.0001 Se1.035 In1.017 In1.016 0.28713554 -0.00033574 0.00052433 -0.00000018 VJAIM 1 Mu1.0001 Se1.036 In1.017 In1.016 0.29398841 0.00000394 0.00000126 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29153934 0.00005244 -0.00005362 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28707503 -0.00013408 0.00018833 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23312043 -0.00042503 0.00049523 -0.00000021 VJAIM 1 Mu1.0001 Se1.025 In2.007 In2.006 0.25956208 -0.00001409 0.00004162 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27040912 0.00045560 -0.00059979 -0.00000027 VJAIM 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29212035 0.00055498 -0.00069091 -0.00000038 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.005 0.24581203 -0.00000258 0.00000822 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27225369 0.00000570 -0.00001925 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.005 0.28310072 -0.00003917 0.00006541 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.006 0.19185743 0.00002883 -0.00003784 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.006 0.21829909 -0.00002352 0.00003508 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.006 0.22914612 -0.00004430 0.00004999 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25085735 -0.00002413 0.00003785 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26055713 0.00001905 -0.00001568 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.006 0.28725100 0.00002693 -0.00004021 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.18739312 0.00007064 -0.00006622 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21383478 -0.00003247 0.00001985 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.22468182 0.00006872 -0.00006870 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.24639304 -0.00009259 0.00009919 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.007 0.25609282 -0.00015930 0.00019371 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28278669 0.00003078 -0.00003101 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.008 In2.007 0.29854371 -0.00016374 0.00018192 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.004 0.29779068 -0.00004295 0.00004370 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.005 0.22718872 0.00005277 -0.00007007 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25363038 -0.00017466 0.00021056 -0.00000004 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26447742 -0.00028685 0.00039117 -0.00000011 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28618864 -0.00028162 0.00036626 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29588842 0.00004302 -0.00008448 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17323412 0.00067895 -0.00066407 -0.00000045 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.006 0.19967578 0.00008578 -0.00009135 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21052282 -0.00086541 0.00094875 -0.00000082 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23223404 -0.00089858 0.00103201 -0.00000093 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24193382 -0.00020711 0.00027107 -0.00000006 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.006 0.26862769 0.00047199 -0.00058032 -0.00000027 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.006 0.28438471 -0.00051375 0.00065413 -0.00000034 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.006 0.29524709 0.00114482 -0.00145632 -0.00000167 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.16876982 -0.00051274 0.00049723 -0.00000025 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19521147 -0.00056647 0.00059860 -0.00000034 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.20605851 0.00140401 -0.00152623 -0.00000214 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.22776974 0.00059493 -0.00068390 -0.00000041 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.23746951 -0.00009449 0.00008787 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26416339 -0.00012508 0.00015652 -0.00000002 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.007 0.27992040 0.00002145 -0.00003001 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29078279 -0.00115048 0.00148946 -0.00000171 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.12750682 0.00014041 -0.00010835 -0.00000002 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.15394847 -0.00003758 0.00002264 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.16479551 -0.00003121 0.00004231 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.18650674 -0.00016429 0.00016439 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.19620651 -0.00017276 0.00018196 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22290039 0.00005649 -0.00005919 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.23865740 -0.00024468 0.00027077 -0.00000007 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.24951979 0.00031184 -0.00039334 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27110705 0.00009873 -0.00011931 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In2.009 In2.008 0.28556953 -0.00040380 0.00052038 -0.00000021 VJAIM 1 Mu1.0001 Se1.034 In2.009 In2.008 0.29480499 0.00030543 -0.00041823 -0.00000013 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27238655 -0.00006496 0.00009121 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.25998568 -0.00062307 0.00080279 -0.00000050 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29069016 -0.00031167 0.00047588 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.013 0.29792730 0.00003252 -0.00001036 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26468966 0.00073502 -0.00088344 -0.00000065 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29539414 0.00104718 -0.00131618 -0.00000138 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25118604 -0.00034114 0.00040430 -0.00000014 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28189052 -0.00027415 0.00032328 -0.00000009 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.21843195 0.00010658 -0.00012186 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.24913643 -0.00031303 0.00037041 -0.00000012 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.016 0.29853746 -0.00013109 0.00016053 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.20603108 0.00084450 -0.00090703 -0.00000077 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.23673556 0.00030531 -0.00035270 -0.00000011 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.28613659 0.00042311 -0.00067107 -0.00000028 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29346299 -0.00000352 -0.00003325 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26022535 -0.00056373 0.00063924 -0.00000036 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29092983 -0.00087859 0.00107858 -0.00000095 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.24672173 0.00046284 -0.00053818 -0.00000025 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.27742621 0.00066367 -0.00081731 -0.00000054 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.21396764 0.00013754 -0.00013806 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.24467212 0.00058893 -0.00070246 -0.00000041 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.016 0.29407316 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In1.013 0.25611022 -0.00015397 0.00017313 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28138450 0.00013493 -0.00017509 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29018119 0.00012890 -0.00016905 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29702680 -0.00005808 0.00008241 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11548548 0.00033976 -0.00023695 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14618996 0.00028749 -0.00024427 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19559099 -0.00008470 0.00007990 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22287258 0.00008542 -0.00010017 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.24814686 -0.00037148 0.00043956 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25694355 -0.00037114 0.00045185 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26378917 -0.00005428 0.00006701 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28772860 0.00020314 -0.00026367 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10198186 -0.00004181 0.00002699 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13268634 -0.00010149 0.00007934 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18208737 0.00005105 -0.00004348 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.20936896 0.00010294 -0.00010839 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23464324 0.00010617 -0.00012383 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24343993 0.00006506 -0.00007588 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25028555 0.00028609 -0.00034123 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27422498 -0.00006523 0.00008213 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29371275 0.00015008 -0.00019577 -0.00000003 VJAIM 2 Mu2.0001 Se2.023 In1.016 In1.015 0.29984182 -0.00022980 0.00029026 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23112648 0.00000355 -0.00000400 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26183096 0.00000006 -0.00001961 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.21806964 -0.00007980 0.00007997 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.24877412 -0.00010225 0.00011986 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.011 0.29817515 0.00014011 -0.00018782 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14718172 -0.00005220 0.00004147 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17788620 -0.00012979 0.00014153 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22728724 -0.00001409 0.00001566 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25456882 0.00008034 -0.00010916 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.27984310 0.00007060 -0.00007758 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28863980 0.00002178 -0.00002120 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29548541 -0.00006008 0.00008965 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13632224 0.00024070 -0.00020042 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16702673 0.00024788 -0.00022729 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21642776 -0.00014514 0.00015173 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24370934 0.00007852 -0.00010338 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26898362 -0.00032584 0.00041060 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27778032 -0.00042169 0.00053838 -0.00000023 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28462593 0.00021799 -0.00027051 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10308461 0.00021260 -0.00013751 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13378909 0.00031573 -0.00025687 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18319012 -0.00014975 0.00015323 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21047170 0.00000913 -0.00001322 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23574598 -0.00033580 0.00040620 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24454268 -0.00031387 0.00038661 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25138829 0.00020711 -0.00025439 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27532773 0.00028434 -0.00036331 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29481549 0.00041205 -0.00054156 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.08958099 -0.00023252 0.00013127 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12028547 -0.00032698 0.00024041 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.16968650 0.00016282 -0.00015576 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19696808 -0.00001837 0.00001993 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22224236 0.00035699 -0.00041079 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23103906 0.00034754 -0.00040794 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23788467 -0.00024676 0.00028875 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26182411 -0.00031894 0.00038467 -0.00000012 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28131187 -0.00045366 0.00057871 -0.00000026 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28744095 -0.00055025 0.00069517 -0.00000038 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05682690 -0.00019349 0.00007043 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08753138 -0.00025870 0.00014371 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13693241 0.00011647 -0.00009450 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16421400 -0.00001651 0.00001688 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.18948828 0.00028311 -0.00029358 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.19828497 0.00027005 -0.00028957 -0.00000008 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20513059 -0.00018428 0.00020421 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.22907002 -0.00024053 0.00027730 -0.00000007 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.24855779 -0.00033467 0.00041035 -0.00000014 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25468686 -0.00043558 0.00052022 -0.00000023 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29348676 -0.00016475 0.00021253 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23701469 -0.00102588 0.00123424 -0.00000127 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26771917 -0.00046218 0.00061016 -0.00000028 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23255038 -0.00018269 0.00024383 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26325486 -0.00009466 0.00014088 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17859578 0.00079213 -0.00075630 -0.00000060 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20930026 0.00008114 -0.00002024 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25870130 0.00036982 -0.00049219 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28598288 0.00043084 -0.00059744 -0.00000026 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26188934 0.00014012 -0.00013976 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29259382 -0.00000637 0.00005468 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19128738 -0.00051578 0.00056690 -0.00000029 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22199186 -0.00030989 0.00036918 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27139290 -0.00007282 0.00001577 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29867448 0.00006832 -0.00010798 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13733278 0.00024133 -0.00020625 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16803727 -0.00030730 0.00028866 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21743830 0.00007621 -0.00009727 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24471988 -0.00012511 0.00012887 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.26999416 -0.00025270 0.00032625 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.27879086 -0.00005386 0.00006501 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28563647 0.00021576 -0.00029003 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13286848 -0.00014422 0.00010671 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16357296 0.00008565 -0.00012433 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21297399 -0.00027047 0.00031875 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24025558 -0.00014868 0.00017764 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26552986 0.00012389 -0.00017588 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27432655 0.00006198 -0.00008351 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28117216 0.00067666 -0.00083897 -0.00000057 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24326603 0.00073347 -0.00088882 -0.00000065 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27397051 -0.00059345 0.00071480 -0.00000042 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17266407 0.00000303 0.00000893 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20336856 0.00010401 -0.00013366 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25276959 -0.00023642 0.00030268 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28005117 0.00007863 -0.00007892 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11870948 -0.00072099 0.00050539 -0.00000036 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14941396 -0.00049723 0.00042955 -0.00000021 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19881499 0.00029976 -0.00027720 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22609658 -0.00020746 0.00024225 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25137085 0.00094584 -0.00110351 -0.00000104 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26016755 0.00089494 -0.00110670 -0.00000099 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26701316 0.00008619 -0.00011757 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29095260 -0.00015078 0.00019427 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11424517 0.00118351 -0.00081933 -0.00000097 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14494965 0.00030701 -0.00025021 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19435068 -0.00001863 0.00001577 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22163227 0.00070941 -0.00079916 -0.00000057 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24690655 -0.00093191 0.00111654 -0.00000104 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25570324 -0.00111469 0.00136094 -0.00000152 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26254886 0.00026314 -0.00032471 -0.00000009 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28648829 -0.00000515 0.00000911 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07298217 0.00004939 -0.00002440 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10368665 -0.00027181 0.00017339 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15308768 0.00018571 -0.00016054 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18036927 0.00010193 -0.00009744 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20564355 0.00026164 -0.00028193 -0.00000007 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21444024 0.00011101 -0.00014065 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22128586 -0.00032563 0.00036825 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24522529 -0.00033107 0.00039374 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26471306 0.00055222 -0.00066339 -0.00000037 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27084213 0.00005057 -0.00005958 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3953 -0.1270 0.0142 -0.0522 0.0024 0.0007 0.0855 0.0072 0.0536 0.0302 2 FE1 1s 0.6938 -0.2227 0.0229 -0.0977 0.0051 0.0014 0.1577 0.0138 0.0997 0.0568 3 FE1 1s 0.4639 -0.1519 0.0340 -0.0769 0.0018 0.0006 0.1391 0.0108 0.0938 0.0507 4 FE1 1s 0.0312 0.0049 0.0394 -0.0028 0.0207 0.0146 -0.0561 0.0276 0.0806 0.0691 5 FE1 1s -0.0031 -0.0288 -0.0830 0.1425 -0.1011 -0.0264 0.0111 -0.1097 -0.2008 -0.2052 6 FE1 1s -0.0053 0.0099 0.0109 -0.0335 -0.0163 -0.0157 0.0073 -0.0143 0.0748 0.0097 7 FE1 2px 0.0000 0.0000 0.0013 -0.0044 -0.0474 -0.0498 -0.0039 -0.0092 -0.0384 0.0766 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0287 -0.3109 -0.3271 -0.0254 -0.0609 -0.2552 0.5093 9 FE1 2px -0.0002 0.0001 0.0068 -0.0157 -0.1612 -0.1700 -0.0132 -0.0160 -0.1429 0.2860 10 FE1 2px 0.0004 -0.0010 -0.0011 -0.0018 -0.0245 -0.0049 -0.0015 0.0044 0.0004 -0.0066 11 FE1 2px 0.0035 -0.0017 -0.0146 -0.0040 -0.0850 -0.1131 -0.0082 -0.1001 0.0567 -0.1344 12 FE1 2pz 0.0005 -0.0009 -0.0937 0.0268 -0.0001 -0.0002 0.0015 0.0053 0.0396 0.0238 13 FE1 2pz 0.0033 -0.0061 -0.6184 0.1772 -0.0005 -0.0011 0.0101 0.0354 0.2652 0.1595 14 FE1 2pz -0.0037 -0.0013 -0.3294 0.0818 0.0008 0.0001 0.0254 0.0231 0.1771 0.1042 15 FE1 2pz 0.0245 -0.0256 -0.0937 0.1043 -0.0149 -0.0095 -0.0621 -0.0338 -0.2525 -0.1457 16 FE1 2pz 0.0300 -0.0133 -0.0481 0.0602 0.0400 0.0286 -0.0840 0.0292 -0.1738 -0.0310 17 FE1 3d0 -0.0014 0.0082 0.0067 0.0530 -0.0085 -0.0084 -0.0097 0.0063 -0.0084 -0.0083 18 FE1 3d0 0.0035 0.0033 0.0038 0.0181 -0.0051 -0.0046 -0.0025 0.0011 0.0080 -0.0008 19 FE1 3d0 -0.0039 0.0260 0.0260 -0.0798 0.0553 0.0368 -0.0193 0.0638 0.1177 0.1317 20 FE1 3d1+ 0.0001 -0.0005 -0.0025 -0.0041 -0.0054 -0.0126 0.0009 -0.0331 0.0107 -0.0188 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0029 -0.0172 -0.0239 -0.0004 -0.0374 0.0159 -0.0301 22 FE1 3d1+ -0.0020 0.0021 -0.0028 -0.0148 -0.0984 -0.1332 0.0104 -0.1059 0.0979 -0.1419 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0088 0.0095 -0.0011 0.0250 -0.0107 0.0152 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0024 0.0157 0.0183 -0.0007 0.0268 -0.0157 0.0229 25 FE1 3d2+ -0.0036 0.0035 0.0109 -0.0079 0.0251 -0.0121 0.0101 0.0380 0.0126 0.0259 26 FE1 4f0 -0.0001 0.0000 -0.0021 0.0005 -0.0001 -0.0001 -0.0003 -0.0003 0.0016 -0.0002 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0019 0.0023 0.0003 0.0010 0.0015 -0.0031 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0005 0.0002 30 FE2 1s 0.1241 0.4020 -0.0138 0.0173 -0.0041 0.0003 0.0719 -0.0023 -0.0534 -0.0245 31 FE2 1s 0.2206 0.7150 -0.0275 0.0319 -0.0077 0.0007 0.1358 -0.0050 -0.1069 -0.0493 32 FE2 1s 0.1382 0.4551 -0.0132 0.0300 -0.0057 -0.0008 0.1126 -0.0015 -0.0708 -0.0321 33 FE2 1s 0.0201 0.0283 0.0142 0.0504 -0.0196 -0.0069 -0.0932 -0.0259 -0.0019 -0.0269 34 FE2 1s -0.0022 0.0198 0.0601 -0.1389 0.1105 0.0329 -0.0216 0.1151 0.1509 0.1923 35 FE2 1s 0.0101 -0.0055 -0.0199 0.0276 0.0118 0.0103 -0.0256 0.0083 -0.0723 -0.0177 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0029 -0.0626 0.0757 -0.0005 -0.0208 -0.0010 0.0086 37 FE2 2px -0.0002 -0.0005 -0.0054 -0.0192 -0.4142 0.5018 -0.0033 -0.1386 -0.0067 0.0574 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0100 -0.2105 0.2552 -0.0021 -0.0587 -0.0045 0.0300 39 FE2 2px -0.0002 -0.0004 -0.0023 -0.0005 -0.0540 0.0022 0.0026 -0.0208 0.0180 -0.0372 40 FE2 2px -0.0001 -0.0010 -0.0014 0.0026 -0.0267 0.0827 0.0025 -0.0300 -0.0186 0.0276 41 FE2 2pz 0.0003 -0.0015 0.0238 0.0874 -0.0071 -0.0037 0.0382 0.0017 0.0161 0.0080 42 FE2 2pz 0.0019 -0.0094 0.1573 0.5789 -0.0471 -0.0244 0.2539 0.0113 0.1078 0.0540 43 FE2 2pz 0.0019 -0.0010 0.0842 0.2906 -0.0240 -0.0128 0.1176 0.0065 0.0737 0.0357 44 FE2 2pz 0.0041 -0.0365 -0.0031 0.1309 -0.0144 -0.0091 0.0285 -0.0217 -0.1851 -0.1035 45 FE2 2pz -0.0007 -0.0206 0.0037 0.0382 0.0159 0.0072 0.0340 0.0163 -0.0730 -0.0115 46 FE2 3d0 0.0039 0.0031 0.0089 -0.0023 -0.0004 -0.0017 -0.0074 0.0028 0.0105 0.0045 47 FE2 3d0 0.0039 0.0022 0.0030 0.0019 0.0009 0.0000 -0.0117 0.0001 -0.0094 -0.0041 48 FE2 3d0 0.0103 -0.0296 -0.0408 0.0768 -0.0298 -0.0116 -0.0156 -0.0418 -0.1449 -0.1068 49 FE2 3d1+ 0.0012 0.0027 0.0013 -0.0015 0.0065 -0.0257 -0.0039 0.0424 0.0030 -0.0065 50 FE2 3d1+ 0.0006 0.0011 0.0002 -0.0019 0.0085 -0.0276 -0.0040 0.0350 0.0033 -0.0069 51 FE2 3d1+ -0.0007 0.0014 0.0003 -0.0029 -0.0058 -0.1003 0.0034 -0.0047 0.0367 -0.0613 52 FE2 3d2+ 0.0009 0.0042 -0.0013 -0.0002 0.0069 -0.0143 0.0008 0.0208 0.0023 -0.0074 53 FE2 3d2+ 0.0004 0.0017 -0.0002 -0.0003 0.0055 -0.0184 0.0001 0.0165 0.0034 -0.0085 54 FE2 3d2+ 0.0024 0.0019 0.0007 0.0012 0.0565 0.0491 -0.0135 0.0662 -0.0387 0.0682 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0011 0.0014 -0.0001 0.0005 0.0004 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0021 -0.0035 0.0013 0.0014 0.0007 -0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0013 -0.0013 0.0010 -0.0001 -0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0008 0.0000 -0.0002 -0.0001 59 H1 1s 0.0003 0.0002 0.0053 0.0119 -0.0237 -0.0053 -0.0469 0.0829 0.0252 -0.0171 60 H1 1s 0.0013 0.0005 -0.0157 -0.0060 -0.0419 -0.0162 -0.0162 -0.0427 0.0173 -0.0497 61 H23 1s 0.0011 0.0002 0.0100 0.0288 0.0243 0.0076 -0.0886 -0.0846 0.0329 0.0410 62 H23 1s 0.0034 0.0034 -0.0224 -0.0016 0.0457 0.0191 -0.0412 0.0402 -0.0412 0.0385 63 O1 1s -0.0217 -0.0090 -0.0709 -0.0736 0.1581 0.0233 0.1921 -0.3110 -0.0999 0.0499 64 O1 1s 0.0242 0.0098 0.0798 0.0844 -0.2266 -0.0399 -0.2229 0.3277 0.1365 -0.0928 65 O1 2px -0.0106 -0.0048 -0.0235 -0.0118 0.0212 -0.0006 -0.0072 0.0282 0.0091 -0.0148 66 O1 2px -0.0106 -0.0053 -0.0140 -0.0106 0.0437 0.0061 0.0077 0.0316 0.0004 0.0131 67 O1 2px -0.0005 -0.0006 0.0154 0.0118 0.0590 0.0198 -0.0024 0.0810 -0.0183 0.0566 68 O1 2pz 0.0072 -0.0137 0.0116 -0.0080 -0.0048 -0.0503 -0.0248 0.0191 -0.0065 -0.0059 69 O1 2pz 0.0055 -0.0104 0.0089 -0.0059 -0.0071 -0.0583 -0.0200 0.0102 0.0000 -0.0174 70 O1 2pz -0.0111 0.0310 0.0557 -0.1084 0.0775 0.1152 -0.0032 0.0972 0.1403 0.2250 71 O1 3d0 0.0001 0.0002 -0.0008 -0.0008 0.0002 0.0007 0.0020 -0.0046 -0.0011 0.0009 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 0.0002 0.0036 0.0005 0.0011 0.0020 0.0023 73 O1 3d2+ 0.0007 0.0003 0.0029 0.0031 -0.0059 -0.0009 -0.0072 0.0116 0.0038 -0.0024 74 O23 1s -0.0430 -0.0181 -0.1399 -0.1774 -0.1506 -0.0283 0.3488 0.3137 -0.1466 -0.1526 75 O23 1s 0.0498 0.0228 0.1645 0.2122 0.2210 0.0483 -0.4134 -0.3288 0.1529 0.2171 76 O23 2px 0.0113 0.0048 0.0245 0.0092 -0.0379 -0.0021 0.0054 0.0253 0.0059 -0.0178 77 O23 2px 0.0110 0.0060 0.0179 0.0105 -0.0111 0.0032 -0.0100 0.0279 -0.0058 0.0015 78 O23 2px -0.0003 0.0061 0.0039 -0.0021 0.1339 0.0503 -0.0042 0.1675 -0.0713 0.1266 79 O23 2py 0.0166 0.0077 0.0391 0.0263 0.0395 -0.0039 0.0185 0.0181 -0.0061 -0.0140 80 O23 2py 0.0183 0.0086 0.0223 0.0306 0.0465 -0.0021 -0.0123 0.0119 -0.0242 -0.0106 81 O23 2py -0.0017 -0.0003 -0.0180 -0.0104 -0.0263 -0.0249 0.0112 -0.0230 -0.0014 -0.0483 82 O23 2pz 0.0145 -0.0240 0.0193 -0.0131 0.0049 0.0503 -0.0398 -0.0167 -0.0123 -0.0059 83 O23 2pz 0.0103 -0.0197 0.0171 -0.0070 0.0076 0.0618 -0.0284 -0.0057 -0.0213 0.0083 84 O23 2pz -0.0287 0.0689 0.1145 -0.2544 0.0233 -0.0959 0.0193 0.0333 0.4881 0.1779 85 O23 3d2- 0.0013 0.0006 0.0051 0.0060 0.0039 0.0006 -0.0116 -0.0107 0.0050 0.0052 86 O23 3d1- 0.0006 -0.0015 -0.0003 -0.0001 0.0004 0.0041 -0.0007 0.0007 -0.0052 -0.0013 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0017 -0.0001 -0.0007 0.0038 0.0045 -0.0013 -0.0018 88 O23 3d1+ 0.0003 -0.0008 0.0001 -0.0002 -0.0001 0.0000 -0.0003 -0.0004 -0.0021 -0.0012 89 O23 3d2+ -0.0008 -0.0003 -0.0029 -0.0037 -0.0042 -0.0006 0.0067 0.0059 -0.0027 -0.0028 90 N12 1s 0.0161 -0.0045 -0.0362 0.0261 -0.0332 -0.0342 -0.0472 -0.0428 -0.0494 -0.0802 91 N12 2px -0.0347 0.0101 0.0847 -0.0623 0.0807 0.0816 0.1105 0.1046 0.1179 0.1962 92 N12 2px -0.0331 0.0122 0.0859 -0.0594 0.1443 0.1526 0.0978 0.1608 0.0727 0.2783 93 N12 2py -0.0603 0.0176 0.1475 -0.1078 0.1445 0.1468 0.1920 0.1842 0.2021 0.3457 94 N12 2py -0.0558 0.0223 0.1396 -0.1123 0.1480 0.1379 0.1684 0.1903 0.2013 0.3427 95 N12 2pz -0.0487 0.0144 0.1187 -0.0859 0.1180 0.1196 0.1554 0.1504 0.1620 0.2806 96 N12 2pz -0.0623 0.0162 0.1531 -0.1073 0.1247 0.1340 0.1972 0.1639 0.2157 0.3259 97 N3 1s 0.0076 -0.0021 -0.0134 0.0179 0.0349 0.0368 -0.0240 0.0350 -0.0622 0.0264 98 N3 2px 0.0190 -0.0054 -0.0363 0.0491 0.0927 0.0973 -0.0643 0.0933 -0.1693 0.0703 99 N3 2px 0.0107 -0.0059 -0.0206 0.0450 0.1076 0.1133 -0.0381 0.1117 -0.1624 0.1024 100 N3 2pz -0.0357 0.0104 0.0671 -0.0929 -0.1872 -0.1964 0.1216 -0.1893 0.3303 -0.1491 101 N3 2pz -0.0466 0.0126 0.0874 -0.1148 -0.2308 -0.2481 0.1549 -0.2320 0.4103 -0.1848 102 N45 1s 0.0046 0.0138 -0.0044 -0.0303 -0.0113 0.0206 -0.0339 -0.0136 0.0364 0.0190 103 N45 2px -0.0095 -0.0302 0.0098 0.0734 0.0269 -0.0482 0.0797 0.0324 -0.0927 -0.0478 104 N45 2px -0.0073 -0.0291 0.0048 0.0697 0.0384 -0.1067 0.0651 0.0338 -0.0780 -0.0748 105 N45 2py -0.0164 -0.0523 0.0171 0.1268 0.0502 -0.0884 0.1372 0.0594 -0.1604 -0.0823 106 N45 2py -0.0101 -0.0475 0.0053 0.1153 0.0500 -0.0619 0.0993 0.0582 -0.1627 -0.0679 107 N45 2pz 0.0131 0.0423 -0.0138 -0.1014 -0.0419 0.0727 -0.1103 -0.0489 0.1290 0.0663 108 N45 2pz 0.0169 0.0469 -0.0213 -0.1272 -0.0384 0.0858 -0.1356 -0.0495 0.1434 0.0821 109 N6 1s 0.0025 0.0076 -0.0015 -0.0156 0.0162 -0.0208 -0.0192 0.0168 0.0198 0.0073 110 N6 2px 0.0109 0.0337 -0.0062 -0.0753 0.0809 -0.0999 -0.0910 0.0843 0.0980 0.0399 111 N6 2px 0.0078 0.0319 0.0011 -0.0709 0.0965 -0.1072 -0.0740 0.0990 0.0952 0.0484 112 N6 2pz 0.0075 0.0235 -0.0043 -0.0517 0.0583 -0.0716 -0.0631 0.0604 0.0676 0.0277 113 N6 2pz 0.0089 0.0257 -0.0074 -0.0629 0.0537 -0.0893 -0.0724 0.0540 0.0839 0.0169 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9848 1.9814 1.9745 1.9730 1.9715 1.9688 1.9675 1.8546 1.0172 1 FE1 1s 0.0103 -0.0014 0.0030 -0.0344 -0.0423 0.0077 0.0185 0.0049 -0.0035 0.0003 2 FE1 1s 0.0123 -0.0019 0.0048 -0.0695 -0.0866 0.0159 0.0354 0.0100 -0.0062 0.0016 3 FE1 1s 0.0446 -0.0054 -0.0022 -0.0545 -0.0626 0.0119 0.0463 0.0083 -0.0142 -0.0040 4 FE1 1s -0.0200 0.0144 0.0706 0.0847 0.0667 -0.0177 -0.1556 -0.0157 0.0483 0.0174 5 FE1 1s 0.0586 -0.1254 -0.0292 -0.1780 -0.1402 0.0242 0.3488 0.0159 -0.0083 0.0013 6 FE1 1s -0.0401 -0.0049 0.0008 -0.0021 0.0037 -0.0005 -0.0190 -0.0066 0.0062 -0.0009 7 FE1 2px 0.0001 -0.0016 -0.0005 -0.0070 0.0017 -0.0138 -0.0004 -0.0074 -0.0005 -0.0006 8 FE1 2px 0.0003 -0.0111 -0.0030 -0.0482 0.0117 -0.0950 -0.0031 -0.0510 -0.0034 -0.0047 9 FE1 2px 0.0010 -0.0031 -0.0021 -0.0186 0.0017 -0.0465 -0.0003 -0.0193 -0.0008 0.0042 10 FE1 2px -0.0018 -0.0296 -0.0067 0.0046 0.0141 0.0508 -0.0113 0.0661 -0.0009 0.0101 11 FE1 2px -0.0014 0.0606 -0.0094 -0.0192 0.0114 0.0030 -0.0048 -0.0121 -0.0046 -0.0243 12 FE1 2pz 0.0183 -0.0012 0.0008 0.0099 0.0135 -0.0023 -0.0010 -0.0009 -0.0002 0.0001 13 FE1 2pz 0.1231 -0.0082 0.0056 0.0678 0.0932 -0.0160 -0.0068 -0.0062 -0.0012 0.0011 14 FE1 2pz 0.0732 -0.0057 0.0042 0.0385 0.0503 -0.0082 -0.0145 -0.0045 0.0029 0.0012 15 FE1 2pz 0.0295 0.0021 -0.0267 -0.0559 -0.0313 0.0083 0.1499 0.0146 -0.0507 -0.0272 16 FE1 2pz -0.0192 0.0292 0.0012 0.0216 0.0129 -0.0010 -0.0154 0.0078 -0.0134 -0.0026 17 FE1 3d0 -0.0237 0.0263 0.8060 -0.0340 -0.0223 -0.0050 -0.1739 -0.0250 0.0705 0.0695 18 FE1 3d0 -0.0192 0.0097 0.3192 -0.0128 -0.0084 -0.0029 -0.0752 -0.0110 0.0365 0.0276 19 FE1 3d0 -0.1181 0.0244 0.0537 0.0382 0.0075 -0.0007 -0.1399 -0.0027 0.0228 0.0204 20 FE1 3d1+ 0.0016 0.0015 -0.0629 -0.0255 0.0125 -0.0488 0.0123 -0.0180 -0.0115 0.5279 21 FE1 3d1+ -0.0001 0.0040 -0.0272 -0.0183 0.0093 -0.0237 0.0052 -0.0190 -0.0059 0.1696 22 FE1 3d1+ 0.0164 0.0817 0.0006 -0.0092 -0.0061 -0.0309 0.0142 -0.0453 0.0026 -0.0557 23 FE1 3d2+ -0.0005 -0.0003 0.0034 -0.0138 0.0186 0.0458 -0.0047 0.0243 -0.0004 -0.1384 24 FE1 3d2+ -0.0009 -0.0054 0.0027 -0.0132 0.0141 0.0271 -0.0047 0.0168 -0.0009 -0.0384 25 FE1 3d2+ 0.0139 0.0871 -0.0040 0.0259 -0.0167 0.0115 0.0124 0.0152 0.0060 0.0250 26 FE1 4f0 0.0008 0.0000 -0.0009 0.0006 0.0006 -0.0001 -0.0013 -0.0003 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0007 0.0000 0.0001 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0021 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0008 -0.0001 -0.0013 -0.0002 0.0003 0.0001 30 FE2 1s 0.0733 -0.0047 -0.0195 -0.0060 -0.0242 0.0064 -0.0608 -0.0047 0.0023 0.0024 31 FE2 1s 0.1398 -0.0098 -0.0417 -0.0131 -0.0515 0.0133 -0.1273 -0.0103 0.0038 0.0048 32 FE2 1s 0.1336 -0.0029 -0.0216 -0.0047 -0.0318 0.0091 -0.1015 -0.0096 0.0093 0.0045 33 FE2 1s -0.0164 -0.0185 0.0484 -0.0317 0.0465 -0.0169 0.3567 0.0368 -0.0582 -0.0279 34 FE2 1s -0.0701 0.1269 -0.0022 0.1600 0.1054 -0.0131 -0.4036 -0.0191 0.0090 0.0023 35 FE2 1s 0.0026 0.0076 -0.0023 0.0047 -0.0019 -0.0012 0.0219 0.0067 -0.0048 -0.0004 36 FE2 2px 0.0012 0.0492 -0.0015 -0.0064 0.0046 -0.0027 -0.0037 0.0155 -0.0003 0.0000 37 FE2 2px 0.0081 0.3323 -0.0100 -0.0445 0.0322 -0.0188 -0.0259 0.1083 -0.0019 -0.0002 38 FE2 2px 0.0052 0.1805 -0.0052 -0.0146 0.0097 -0.0099 -0.0099 0.0389 0.0008 0.0006 39 FE2 2px -0.0008 -0.0743 0.0066 0.0292 -0.0323 -0.0128 0.0298 -0.1238 0.0083 -0.0161 40 FE2 2px -0.0156 -0.2327 0.0095 -0.0147 0.0186 0.0279 -0.0013 0.0004 -0.0063 -0.0041 41 FE2 2pz -0.0480 0.0028 -0.0127 -0.0036 -0.0095 0.0020 -0.0144 -0.0007 -0.0004 -0.0002 42 FE2 2pz -0.3241 0.0186 -0.0865 -0.0246 -0.0659 0.0136 -0.0998 -0.0052 -0.0030 -0.0018 43 FE2 2pz -0.1890 0.0091 -0.0372 -0.0079 -0.0259 0.0053 -0.0504 -0.0038 0.0060 0.0024 44 FE2 2pz 0.2511 0.0054 0.0245 -0.0238 0.0301 -0.0065 0.1950 0.0159 -0.0532 -0.0261 45 FE2 2pz 0.1283 0.0223 0.0009 0.0316 0.0118 -0.0054 -0.0270 0.0040 -0.0043 -0.0023 46 FE2 3d0 -0.0038 0.0053 0.0376 0.0555 0.0398 -0.0063 -0.0695 -0.0084 -0.7556 -0.3648 47 FE2 3d0 -0.0039 0.0029 0.0119 0.0188 0.0193 -0.0041 -0.0181 -0.0020 -0.2123 -0.0941 48 FE2 3d0 0.0701 -0.0381 0.0060 -0.0460 0.0099 0.0095 0.0357 -0.0134 -0.0189 -0.0110 49 FE2 3d1+ 0.0041 0.1114 -0.0011 0.0655 -0.0456 0.0197 0.0225 -0.1413 -0.2740 0.2677 50 FE2 3d1+ 0.0026 0.1021 -0.0026 0.0371 -0.0311 0.0050 0.0163 -0.0779 -0.0725 0.0696 51 FE2 3d1+ 0.0238 0.2023 -0.0041 0.0251 -0.0326 -0.0268 0.0243 -0.0352 0.0111 -0.0221 52 FE2 3d2+ 0.0038 0.0691 -0.0091 -0.0385 0.0077 0.0097 0.0226 -0.1319 0.3710 -0.5467 53 FE2 3d2+ 0.0050 0.0652 -0.0043 -0.0207 0.0080 0.0037 0.0073 -0.0731 0.0974 -0.1318 54 FE2 3d2+ -0.0214 0.0204 0.0000 0.0090 -0.0026 0.0049 -0.0091 -0.0412 0.0001 0.0360 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0001 -0.0001 -0.0026 -0.0001 0.0009 0.0004 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0017 -0.0001 -0.0008 0.0002 -0.0003 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0008 0.0009 0.0011 0.0005 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0003 0.0000 0.0000 0.0022 0.0002 -0.0003 -0.0002 59 H1 1s 0.0236 -0.0088 -0.0052 -0.1161 -0.0923 -0.1515 -0.0651 0.0654 -0.0142 -0.0168 60 H1 1s -0.0320 -0.0627 0.0001 -0.0506 -0.0333 -0.0573 -0.0380 0.0227 -0.0081 -0.0284 61 H23 1s 0.0450 -0.0015 0.0018 -0.0788 -0.2134 0.2068 -0.0749 -0.0658 -0.0165 0.0066 62 H23 1s -0.0553 0.0613 -0.0019 -0.0271 -0.0950 0.0831 -0.0404 -0.0253 -0.0012 0.0268 63 O1 1s -0.1014 0.0428 0.0127 0.0139 -0.0122 -0.0489 -0.0134 0.0228 -0.0060 -0.0310 64 O1 1s 0.1159 -0.1031 -0.0352 -0.0330 0.0486 0.1036 0.0177 -0.0383 0.0073 0.0541 65 O1 2px 0.0043 -0.0052 -0.0244 -0.2397 -0.1935 -0.3217 -0.1404 0.1435 -0.0268 -0.0378 66 O1 2px 0.0176 0.0304 -0.0040 -0.1899 -0.1550 -0.2702 -0.1199 0.1199 -0.0271 -0.0438 67 O1 2px 0.0338 0.0837 0.0204 -0.0211 -0.0168 -0.0592 -0.0067 0.0241 -0.0012 -0.0018 68 O1 2pz 0.0209 0.0222 -0.0387 0.1151 0.1288 0.1837 -0.3299 0.3642 0.0567 0.0210 69 O1 2pz 0.0215 0.0462 -0.0290 0.0991 0.1009 0.1461 -0.2607 0.2946 0.0507 0.0233 70 O1 2pz -0.1275 -0.1113 0.0162 0.0726 0.0600 0.0430 -0.1936 0.0398 0.0226 0.0403 71 O1 3d0 -0.0016 -0.0005 -0.0010 0.0044 0.0041 0.0074 0.0056 -0.0062 0.0008 0.0008 72 O1 3d1+ -0.0014 -0.0028 0.0012 0.0011 0.0011 0.0024 0.0017 -0.0010 0.0003 0.0023 73 O1 3d2+ 0.0038 -0.0022 0.0010 -0.0085 -0.0050 -0.0098 -0.0038 0.0035 -0.0012 -0.0019 74 O23 1s -0.2072 -0.0177 0.0106 -0.0009 0.0129 0.0492 -0.0094 -0.0207 -0.0064 0.0257 75 O23 1s 0.2383 0.0712 -0.0502 0.0372 -0.0179 -0.1049 0.0229 0.0350 0.0215 -0.0428 76 O23 2px -0.0022 -0.0220 0.0395 0.6115 -0.1800 -0.3948 0.1488 0.2012 0.0763 -0.0579 77 O23 2px -0.0128 0.0109 0.0178 0.5027 -0.1579 -0.3337 0.1221 0.1706 0.0739 -0.0503 78 O23 2px -0.0188 0.1938 -0.0167 0.1216 -0.0822 -0.0809 0.0284 0.0399 0.0245 0.0411 79 O23 2py -0.0012 0.0213 0.0056 -0.1683 0.6178 -0.2778 0.0948 0.0469 -0.0092 0.0134 80 O23 2py -0.0204 0.0412 -0.0187 -0.1443 0.4945 -0.2273 0.0881 0.0379 -0.0035 0.0028 81 O23 2py -0.0314 -0.0073 -0.0367 -0.0512 0.0656 -0.0324 -0.0022 0.0060 -0.0003 -0.0247 82 O23 2pz 0.0263 -0.0342 -0.0835 0.1994 0.1048 -0.2079 -0.5290 -0.4841 0.0774 0.0346 83 O23 2pz 0.0277 -0.0580 -0.0564 0.1626 0.0921 -0.1697 -0.4246 -0.3906 0.0652 0.0244 84 O23 2pz -0.1992 0.2225 0.0071 0.1395 0.0814 -0.0673 -0.3555 -0.0788 0.0473 -0.0095 85 O23 3d2- 0.0067 0.0008 0.0025 -0.0048 -0.0102 0.0126 -0.0037 -0.0044 -0.0015 0.0011 86 O23 3d1- 0.0018 -0.0032 -0.0018 0.0013 -0.0027 0.0021 -0.0015 -0.0002 -0.0012 0.0018 87 O23 3d0 -0.0028 0.0010 -0.0021 0.0027 0.0088 -0.0094 0.0074 0.0069 0.0004 -0.0005 88 O23 3d1+ 0.0017 -0.0004 -0.0013 -0.0026 0.0013 0.0020 -0.0021 -0.0016 -0.0003 0.0001 89 O23 3d2+ -0.0039 -0.0008 -0.0014 0.0011 0.0080 -0.0040 0.0023 0.0006 0.0001 -0.0002 90 N12 1s -0.0329 0.0074 -0.0046 -0.0105 -0.0036 -0.0020 0.0107 -0.0033 -0.0039 -0.0064 91 N12 2px 0.0767 -0.0157 0.0051 0.0253 0.0113 0.0074 -0.0256 0.0116 0.0087 0.0221 92 N12 2px 0.0533 -0.0401 0.0194 0.0317 0.0123 -0.0040 -0.0439 0.0079 0.0088 0.0455 93 N12 2py 0.1330 -0.0283 0.0108 0.0462 0.0164 0.0062 -0.0440 0.0119 0.0154 0.0322 94 N12 2py 0.1000 0.0003 0.0282 0.0540 0.0200 0.0116 -0.0624 0.0173 0.0179 0.0548 95 N12 2pz 0.1063 -0.0220 0.0275 0.0318 0.0125 0.0064 -0.0375 0.0094 0.0133 0.0295 96 N12 2pz 0.1465 -0.0426 0.0020 0.0532 0.0314 0.0062 -0.0534 0.0149 0.0172 0.0504 97 N3 1s -0.0173 -0.0032 -0.0012 0.0029 -0.0063 0.0034 0.0061 0.0069 -0.0008 0.0051 98 N3 2px -0.0464 -0.0069 0.0067 0.0076 -0.0179 0.0085 0.0141 0.0179 -0.0010 0.0112 99 N3 2px -0.0172 -0.0105 -0.0056 0.0063 -0.0205 0.0088 0.0279 0.0209 -0.0005 0.0364 100 N3 2pz 0.0873 0.0148 0.0051 -0.0147 0.0335 -0.0173 -0.0327 -0.0357 0.0042 -0.0360 101 N3 2pz 0.1186 0.0314 -0.0055 -0.0157 0.0481 -0.0241 -0.0396 -0.0530 0.0060 -0.0672 102 N45 1s -0.0876 -0.0686 0.0000 -0.0021 0.0080 0.0037 -0.0161 0.0037 0.0021 0.0005 103 N45 2px 0.2163 0.1684 0.0014 0.0025 -0.0169 -0.0107 0.0415 -0.0134 -0.0004 -0.0035 104 N45 2px 0.1996 0.3010 -0.0014 0.0075 -0.0250 -0.0194 0.0446 0.0139 -0.0027 -0.0052 105 N45 2py 0.3743 0.3062 0.0018 0.0086 -0.0314 -0.0155 0.0713 -0.0094 -0.0084 0.0040 106 N45 2py 0.2943 0.2483 0.0040 -0.0043 -0.0198 -0.0133 0.0629 -0.0252 -0.0084 0.0073 107 N45 2pz -0.3011 -0.2521 -0.0011 -0.0051 0.0223 0.0122 -0.0502 0.0104 0.0112 0.0032 108 N45 2pz -0.3707 -0.2853 -0.0034 -0.0165 0.0506 0.0279 -0.1414 -0.0059 0.0017 -0.0017 109 N6 1s -0.0384 0.0724 -0.0035 0.0065 -0.0044 -0.0042 -0.0064 -0.0060 0.0038 0.0017 110 N6 2px -0.1886 0.3644 -0.0185 0.0308 -0.0216 -0.0203 -0.0347 -0.0257 0.0158 0.0102 111 N6 2px -0.1532 0.4099 -0.0206 0.0340 -0.0233 -0.0256 -0.0398 -0.0191 0.0219 0.0159 112 N6 2pz -0.1299 0.2614 -0.0131 0.0181 -0.0136 -0.0131 -0.0208 -0.0163 0.0163 0.0072 113 N6 2pz -0.1528 0.2850 -0.0141 0.0267 -0.0162 -0.0202 -0.0522 -0.0231 0.0139 0.0037 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9921 0.1586 0.0244 0.0214 0.0209 0.0190 0.0178 0.0171 0.0127 1 FE1 1s -0.0003 -0.0021 -0.0001 0.0217 -0.1099 0.0214 0.0014 -0.0246 -0.0092 0.0698 2 FE1 1s -0.0006 -0.0048 -0.0005 0.0585 -0.2925 0.0569 0.0050 -0.0559 -0.0220 0.2125 3 FE1 1s -0.0012 -0.0040 0.0004 0.0205 -0.0884 0.0179 -0.0038 -0.0558 -0.0178 -0.0237 4 FE1 1s 0.0065 0.0095 -0.0091 -0.1447 0.6444 -0.0987 0.0093 0.2728 0.0898 -0.3654 5 FE1 1s -0.0154 0.0390 0.0652 1.0257 -0.9632 0.1093 0.0128 -0.3981 0.0229 -0.1298 6 FE1 1s -0.0033 0.0091 0.0029 0.0112 -0.0320 -0.0021 0.0031 -0.0052 0.0087 -0.0062 7 FE1 2px -0.0002 0.0018 -0.0001 -0.0006 -0.0020 -0.0093 0.0080 -0.0021 0.0166 0.0000 8 FE1 2px -0.0014 0.0132 -0.0008 -0.0051 -0.0158 -0.0747 0.0666 -0.0177 0.1374 -0.0004 9 FE1 2px 0.0022 -0.0024 -0.0012 0.0025 0.0058 0.0238 -0.0028 0.0048 -0.0333 0.0009 10 FE1 2px 0.0039 -0.0297 0.0345 0.0003 0.0104 0.0384 -0.1861 0.0588 -0.3536 0.0062 11 FE1 2px -0.0159 0.0321 -0.0131 -0.0124 -0.0109 -0.0577 0.0134 -0.0007 0.0013 -0.0016 12 FE1 2pz 0.0000 -0.0004 0.0000 0.0045 0.0133 -0.0025 -0.0005 0.0057 0.0010 -0.0078 13 FE1 2pz 0.0001 -0.0031 -0.0004 0.0353 0.1097 -0.0206 -0.0039 0.0468 0.0087 -0.0669 14 FE1 2pz 0.0001 0.0001 0.0005 -0.0174 0.0002 -0.0006 0.0010 -0.0110 0.0008 0.0293 15 FE1 2pz -0.0011 -0.0036 0.0031 0.0769 -0.2042 0.0132 -0.0105 -0.1374 -0.0461 0.0583 16 FE1 2pz 0.0085 -0.0191 -0.0140 -0.1722 0.1656 -0.0185 -0.0061 0.0837 -0.0123 0.0671 17 FE1 3d0 -0.0116 -0.0310 0.0093 -0.1556 -0.0836 0.0147 -0.0334 -0.4108 -0.0895 -0.3659 18 FE1 3d0 -0.0051 -0.0037 0.0017 0.1285 0.0821 -0.0119 0.0452 0.5280 0.1217 0.5755 19 FE1 3d0 0.0084 -0.0191 -0.0120 -0.1685 0.1337 0.0097 0.0051 0.2114 0.0102 0.1235 20 FE1 3d1+ -0.2061 -0.6728 -0.0052 0.0045 0.0254 0.0599 0.0473 0.0238 -0.0104 0.0283 21 FE1 3d1+ -0.0709 -0.2108 -0.0029 -0.0078 -0.0161 -0.0246 -0.0695 -0.0340 -0.0017 -0.0490 22 FE1 3d1+ -0.0368 0.0831 -0.0442 0.0198 -0.0056 -0.0048 0.1077 -0.0349 0.1739 -0.0077 23 FE1 3d2+ -0.8545 0.1779 -0.0048 0.0007 0.0170 0.0799 0.0161 -0.0138 0.0398 -0.0037 24 FE1 3d2+ -0.2589 0.0483 0.0026 -0.0025 -0.0123 -0.0602 0.0101 0.0116 -0.0168 0.0100 25 FE1 3d2+ 0.0101 -0.0317 -0.0407 0.0189 0.0057 0.0357 -0.0375 -0.0102 -0.0561 -0.0327 26 FE1 4f0 0.0000 0.0004 0.0001 -0.0067 -0.0084 0.0016 0.0006 -0.0039 0.0000 0.0047 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0007 0.0021 0.0023 -0.0007 0.0063 0.0003 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0011 0.0051 0.0000 -0.0002 -0.0009 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0019 -0.0001 0.0001 0.0001 0.0006 0.0001 -0.0020 30 FE2 1s 0.0000 0.0019 -0.0029 -0.1374 -0.0191 0.0092 0.0026 -0.0039 -0.0060 0.0678 31 FE2 1s -0.0001 0.0038 -0.0071 -0.3747 -0.0494 0.0262 0.0068 -0.0133 -0.0191 0.1936 32 FE2 1s 0.0000 0.0029 -0.0027 -0.1040 -0.0185 0.0026 0.0038 0.0135 0.0074 0.0404 33 FE2 1s -0.0031 -0.0087 0.0262 1.2095 0.0656 -0.0626 -0.0277 -0.1005 0.0029 -0.6762 34 FE2 1s 0.0162 -0.0445 -0.0688 -1.2865 0.8654 -0.0935 -0.0117 0.3844 -0.0391 0.3759 35 FE2 1s 0.0023 -0.0059 -0.0039 -0.0041 0.0273 0.0084 -0.0016 -0.0040 -0.0094 -0.0079 36 FE2 2px 0.0006 0.0002 0.0011 0.0002 -0.0025 -0.0148 -0.0056 0.0050 -0.0217 -0.0003 37 FE2 2px 0.0044 0.0017 0.0073 0.0020 -0.0202 -0.1197 -0.0455 0.0412 -0.1782 -0.0023 38 FE2 2px 0.0018 -0.0002 -0.0099 -0.0007 0.0068 0.0364 0.0188 -0.0125 0.0527 0.0010 39 FE2 2px -0.0233 0.0242 -0.0185 0.0040 0.0354 0.2660 0.1055 -0.1108 0.5087 0.0082 40 FE2 2px 0.0042 -0.0112 0.0770 -0.0024 -0.0071 -0.0395 -0.0194 0.0118 -0.0056 0.0078 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0097 -0.0119 0.0029 -0.0002 -0.0115 -0.0035 -0.0082 42 FE2 2pz 0.0002 -0.0008 -0.0004 -0.0796 -0.0965 0.0241 -0.0018 -0.0937 -0.0281 -0.0679 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0109 0.0248 -0.0053 0.0027 0.0470 0.0142 0.0617 44 FE2 2pz 0.0003 -0.0100 -0.0006 0.3301 0.1784 -0.0760 -0.0139 0.0708 0.0156 -0.0567 45 FE2 2pz 0.0027 -0.0093 -0.0138 -0.1906 0.1835 0.0019 -0.0022 0.0384 -0.0197 0.0193 46 FE2 3d0 0.0018 -0.2800 -0.0739 0.0479 -0.1481 0.0091 -0.0089 -0.2025 -0.0060 -0.0814 47 FE2 3d0 0.0006 -0.0716 -0.0190 -0.0377 0.1543 0.0135 0.0089 0.2320 -0.0127 0.0805 48 FE2 3d0 0.0004 0.0122 0.0294 0.0749 0.0146 -0.0977 -0.0006 0.0645 0.0328 0.0187 49 FE2 3d1+ -0.0111 0.2092 0.7710 -0.0022 -0.0316 -0.0907 -0.0114 -0.0211 -0.0352 -0.0183 50 FE2 3d1+ -0.0067 0.0539 0.1633 -0.0039 0.0419 0.0673 0.0066 0.0557 0.0015 0.0358 51 FE2 3d1+ -0.0177 0.0297 -0.1074 0.0283 0.0149 0.1527 0.0525 -0.0501 0.1723 -0.0097 52 FE2 3d2+ -0.0057 -0.4319 0.4183 0.0032 0.0362 0.0802 -0.0152 0.0560 -0.1245 0.0233 53 FE2 3d2+ -0.0034 -0.0970 0.0839 0.0009 -0.0523 -0.0914 0.0057 -0.0808 0.1086 -0.0433 54 FE2 3d2+ 0.0105 -0.0163 -0.0340 -0.0329 0.0066 -0.0102 0.0164 -0.0180 0.1492 0.0153 55 FE2 4f0 0.0000 0.0002 0.0000 -0.0001 0.0062 -0.0007 0.0000 0.0068 0.0017 0.0077 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0002 0.0016 0.0010 -0.0012 0.0021 -0.0057 0.0017 57 FE2 4f2+ 0.0001 0.0005 -0.0008 -0.0003 -0.0001 -0.0041 0.0008 0.0010 0.0025 0.0002 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0017 -0.0017 0.0016 0.0010 -0.0002 0.0022 -0.0017 59 H1 1s -0.0028 0.0158 0.0261 -0.0021 -0.0491 0.0062 0.3273 0.2078 -0.0947 -0.1395 60 H1 1s -0.0105 0.0285 0.0348 -0.0877 -0.1320 -0.0181 0.3898 0.1604 -0.1292 -0.0783 61 H23 1s 0.0023 -0.0258 -0.0286 -0.0259 -0.1291 0.0584 -0.2764 0.4218 0.1979 -0.2766 62 H23 1s 0.0106 -0.0312 -0.0369 -0.1765 -0.3014 0.1417 -0.3428 0.3181 0.1901 -0.1534 63 O1 1s -0.0160 0.0298 0.0577 0.1156 0.1516 0.0806 0.2016 0.1587 -0.0386 -0.3646 64 O1 1s 0.0307 -0.0455 -0.0479 -0.0509 -0.0288 -0.0735 -0.1555 -0.0918 -0.0180 -0.0768 65 O1 2px -0.0122 0.0316 0.0898 0.1930 0.3998 0.0840 -0.6401 -0.2120 0.2186 0.1611 66 O1 2px -0.0140 0.0381 0.0615 0.0219 -0.0359 -0.0331 0.1363 0.0832 -0.0143 -0.0508 67 O1 2px 0.0021 0.0056 -0.0117 0.0748 0.0288 -0.0195 0.0148 0.0596 0.0077 -0.0212 68 O1 2pz 0.0394 -0.0512 0.1567 0.3572 -0.2325 0.0945 0.2599 -0.1392 0.6164 0.0651 69 O1 2pz 0.0387 -0.0517 0.0789 -0.0918 0.1209 -0.0206 -0.1628 0.0762 -0.3386 -0.0489 70 O1 2pz 0.0251 -0.0545 0.0387 -0.3679 0.2680 -0.0281 -0.1072 0.1601 -0.1313 0.0729 71 O1 3d0 -0.0012 -0.0011 -0.0009 -0.0046 -0.0191 -0.0043 -0.0224 -0.0462 0.0147 -0.0231 72 O1 3d1+ 0.0013 -0.0029 0.0055 0.0088 0.0013 0.0009 -0.0050 0.0074 -0.0066 0.0073 73 O1 3d2+ -0.0004 0.0020 0.0047 0.0128 0.0192 -0.0041 0.0419 0.0549 -0.0076 -0.0183 74 O23 1s 0.0164 -0.0352 -0.0582 0.2253 0.2202 -0.1474 -0.1911 0.3570 0.1607 -0.7475 75 O23 1s -0.0326 0.0570 0.0470 -0.0749 0.0087 0.0545 0.1279 -0.2129 -0.0373 -0.1388 76 O23 2px -0.0786 -0.0487 0.0292 -0.2579 -0.5875 -0.7826 -0.3948 0.2562 0.3076 -0.1188 77 O23 2px -0.0778 -0.0386 0.0172 0.0055 0.1475 0.5556 0.1550 -0.1158 -0.1510 0.0231 78 O23 2px 0.0045 -0.0388 -0.0813 -0.0190 0.0211 0.3313 0.0646 -0.0886 -0.0582 -0.0004 79 O23 2py 0.0313 0.0870 0.0927 -0.3426 -0.5407 0.8873 -0.4013 0.3580 0.1320 -0.2425 80 O23 2py 0.0260 0.0945 0.0589 -0.0309 -0.0293 -0.3874 0.0363 -0.1158 0.0323 0.1052 81 O23 2py -0.0056 0.0407 0.0226 -0.1058 -0.0979 -0.1504 -0.0213 -0.0825 0.0015 0.0517 82 O23 2pz -0.0430 0.0834 -0.1378 0.7789 -0.4831 0.0112 -0.2540 0.0750 -0.6116 0.1200 83 O23 2pz -0.0436 0.0766 -0.0670 -0.2292 0.2391 -0.0226 0.1558 -0.0221 0.3471 -0.0656 84 O23 2pz -0.0178 0.0243 -0.0957 -0.7109 0.5453 -0.0380 0.1069 0.2102 0.1222 0.0904 85 O23 3d2- 0.0016 -0.0015 -0.0039 0.0219 0.0313 0.0051 -0.0362 0.0963 0.0369 -0.0321 86 O23 3d1- -0.0002 -0.0028 0.0046 -0.0151 0.0000 0.0129 -0.0028 -0.0072 -0.0047 -0.0138 87 O23 3d0 0.0013 0.0018 0.0015 -0.0052 -0.0277 0.0073 0.0161 -0.0784 -0.0371 -0.0366 88 O23 3d1+ 0.0027 -0.0012 0.0020 -0.0109 -0.0047 -0.0118 -0.0095 -0.0061 -0.0174 -0.0112 89 O23 3d2+ 0.0022 0.0028 0.0033 -0.0129 -0.0099 0.0186 0.0064 -0.0503 -0.0133 0.0278 90 N12 1s -0.0032 0.0077 -0.0017 0.0142 -0.0340 -0.0043 0.0024 -0.0079 0.0093 0.0307 91 N12 2px 0.0033 -0.0276 0.0036 -0.0318 0.0755 0.0041 -0.0183 0.0131 -0.0369 -0.0762 92 N12 2px 0.0331 -0.0609 0.0146 -0.0519 0.0746 0.0005 -0.0083 0.0403 -0.0095 -0.0005 93 N12 2py 0.0248 -0.0392 0.0050 -0.0556 0.1336 0.0156 -0.0118 0.0202 -0.0316 -0.1276 94 N12 2py 0.0265 -0.0703 -0.0083 -0.0666 0.1193 0.0111 -0.0458 0.0601 -0.0419 -0.0176 95 N12 2pz 0.0123 -0.0343 0.0041 -0.0316 0.1030 0.0034 -0.0079 0.0599 -0.0165 -0.0542 96 N12 2pz 0.0275 -0.0586 0.0124 -0.0664 0.1321 0.0064 -0.0450 0.0006 -0.0533 -0.0747 97 N3 1s 0.0042 -0.0102 0.0010 0.0081 -0.0131 0.0154 -0.0023 -0.0004 -0.0151 0.0193 98 N3 2px 0.0141 -0.0231 0.0022 0.0204 -0.0278 0.0368 -0.0031 0.0157 -0.0319 0.0617 99 N3 2px 0.0255 -0.0550 0.0026 0.0385 -0.0440 0.0280 -0.0305 -0.0233 -0.0371 -0.0037 100 N3 2pz -0.0290 0.0645 -0.0044 -0.0354 0.0666 -0.0712 0.0198 0.0099 0.0763 -0.0826 101 N3 2pz -0.0521 0.1090 -0.0125 -0.0459 0.0684 -0.0760 0.0564 -0.0225 0.0888 -0.0457 102 N45 1s 0.0008 -0.0002 0.0229 -0.0505 0.0081 -0.0174 -0.0054 0.0164 -0.0152 0.0518 103 N45 2px -0.0021 0.0001 -0.0617 0.1121 -0.0160 0.0307 0.0171 -0.0408 0.0589 -0.1062 104 N45 2px -0.0059 0.0168 -0.1065 0.0999 -0.0124 0.0409 0.0033 -0.0091 -0.0300 -0.0325 105 N45 2py -0.0021 0.0041 -0.1066 0.1965 -0.0215 0.0630 0.0151 -0.0523 0.0496 -0.1800 106 N45 2py 0.0002 -0.0007 -0.0960 0.1330 -0.0240 0.0038 0.0167 -0.0287 0.0899 -0.0438 107 N45 2pz 0.0011 0.0009 0.0892 -0.1435 0.0110 -0.0382 -0.0132 0.0303 -0.0469 0.1410 108 N45 2pz 0.0061 -0.0065 0.1193 -0.2673 0.0657 -0.1364 -0.0212 0.1085 -0.0396 0.1158 109 N6 1s -0.0009 0.0018 -0.0235 -0.0244 0.0081 0.0162 0.0077 0.0008 0.0190 0.0250 110 N6 2px -0.0033 0.0091 -0.1243 -0.1097 0.0312 0.0708 0.0316 0.0021 0.0816 0.1012 111 N6 2px -0.0030 0.0096 -0.1578 -0.0920 0.0254 0.0500 0.0190 -0.0086 0.0562 0.0294 112 N6 2pz -0.0014 0.0063 -0.0886 -0.0688 0.0128 0.0379 0.0184 -0.0075 0.0543 0.0672 113 N6 2pz -0.0038 0.0138 -0.1090 -0.1096 0.0438 0.0499 0.0238 0.0191 0.0650 0.0492 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0045 0.0044 1 FE1 1s 0.0569 -0.0724 0.0431 -0.0336 -0.0268 -0.0308 0.1493 0.0011 0.0270 0.0022 2 FE1 1s 0.1540 -0.2302 0.1324 -0.1135 -0.0929 -0.1126 0.5161 0.0137 0.1121 0.0107 3 FE1 1s 0.0701 0.0354 -0.0024 0.0386 0.0379 0.0641 -0.1659 -0.0437 -0.1054 -0.0161 4 FE1 1s -0.6062 0.7275 -0.4529 0.1897 0.1902 0.1744 -1.5004 0.1807 -0.0007 0.0247 5 FE1 1s 0.9701 0.0206 0.2926 -0.4490 -0.4687 -0.8577 -1.8306 0.8547 1.1406 0.1450 6 FE1 1s 0.0421 0.0685 -0.0084 -0.0391 -0.0335 -0.0517 -0.1991 0.0763 0.0950 0.0106 7 FE1 2px 0.0111 -0.0139 -0.0329 0.0149 0.0175 -0.0287 0.0049 0.0363 -0.0296 0.0275 8 FE1 2px 0.0971 -0.1228 -0.2932 0.1374 0.1626 -0.2720 0.0460 0.3441 -0.2912 0.2672 9 FE1 2px -0.0547 0.0761 0.1749 -0.1016 -0.1205 0.2155 -0.0413 -0.3142 0.2862 -0.2709 10 FE1 2px -0.1301 0.1389 0.3267 -0.2671 -0.3645 0.4760 -0.0468 -0.5232 0.3683 -0.1248 11 FE1 2px 0.0132 0.0255 0.0558 0.0886 -0.1295 -0.0851 -0.0232 -0.1862 0.0278 -0.1029 12 FE1 2pz 0.0225 -0.0399 0.0238 -0.0197 -0.0151 -0.0186 -0.0351 0.0218 0.0335 0.0045 13 FE1 2pz 0.1948 -0.3526 0.2107 -0.1816 -0.1413 -0.1771 -0.3322 0.2108 0.3352 0.0450 14 FE1 2pz -0.1544 0.2469 -0.1539 0.1372 0.1063 0.1360 0.3005 -0.1696 -0.2888 -0.0374 15 FE1 2pz -0.0442 0.2407 -0.1292 0.2719 0.2244 0.3646 1.1352 -0.5401 -0.6367 -0.1249 16 FE1 2pz -0.2087 -0.1712 0.0009 0.1503 0.1164 0.2084 0.5243 -0.2511 -0.3303 -0.0441 17 FE1 3d0 0.1383 -0.1441 0.0821 0.0855 0.0282 0.0589 0.0421 -0.1071 -0.1638 -0.0403 18 FE1 3d0 -0.3224 0.2938 -0.1769 -0.1927 -0.0938 -0.1757 -0.1301 0.3149 0.5016 0.1140 19 FE1 3d0 -0.0884 -0.0678 0.0101 -0.1539 -0.0205 0.0711 -0.2350 0.1224 0.1591 0.0600 20 FE1 3d1+ -0.0165 0.0663 0.0690 0.3338 -0.3383 -0.2475 -0.0040 0.0679 -0.1145 -0.0841 21 FE1 3d1+ 0.0193 -0.1045 -0.0988 -0.6096 0.6177 0.5802 0.0254 -0.0337 0.2379 0.2363 22 FE1 3d1+ 0.0053 0.0174 -0.0684 0.1398 0.1446 -0.2858 -0.0166 0.0658 -0.0962 -0.0171 23 FE1 3d2+ 0.0278 -0.0746 -0.1659 -0.0349 -0.2680 0.3681 0.0129 0.1920 -0.0504 -0.0726 24 FE1 3d2+ -0.0327 0.1043 0.2207 0.0992 0.3981 -0.7520 -0.0352 -0.4240 0.0794 0.1024 25 FE1 3d2+ -0.0371 0.0407 0.0630 -0.0317 0.0878 -0.0615 -0.0250 -0.1015 0.0011 0.0301 26 FE1 4f0 -0.0263 0.0284 -0.0199 0.0039 -0.0009 -0.0057 0.0099 0.0206 0.0493 0.0097 27 FE1 4f1+ 0.0070 -0.0037 0.0029 0.0135 0.0027 0.0089 0.0006 0.0034 0.0272 0.0316 28 FE1 4f2+ -0.0009 -0.0009 -0.0057 -0.0047 0.0028 -0.0054 -0.0015 -0.0077 -0.0056 0.0032 29 FE1 4f3+ -0.0015 0.0039 -0.0018 -0.0027 -0.0020 -0.0031 0.0057 0.0046 0.0125 0.0015 30 FE2 1s -0.0516 -0.0787 0.0136 0.0391 0.0246 0.0191 -0.1332 -0.0034 -0.0042 0.0012 31 FE2 1s -0.1467 -0.2660 0.0512 0.1369 0.0875 0.0715 -0.4651 -0.0215 -0.0252 0.0002 32 FE2 1s -0.0481 0.0891 -0.0357 -0.0569 -0.0409 -0.0452 0.1557 0.0465 0.0531 0.0144 33 FE2 1s 0.7014 0.7260 -0.1042 -0.2142 -0.1278 -0.0819 1.3151 -0.1623 -0.1823 -0.0920 34 FE2 1s -1.0523 -0.6589 -0.0586 0.4919 0.4564 0.8156 1.8646 -0.8724 -1.0694 -0.1089 35 FE2 1s -0.0313 0.0106 -0.0223 0.0371 0.0372 0.0526 0.1953 -0.0762 -0.1033 -0.0142 36 FE2 2px 0.0044 -0.0113 -0.0325 -0.0005 -0.0270 -0.0073 -0.0056 -0.0474 0.0157 0.0217 37 FE2 2px 0.0366 -0.0997 -0.2853 -0.0050 -0.2477 -0.0682 -0.0516 -0.4470 0.1493 0.2150 38 FE2 2px -0.0241 0.0642 0.1855 -0.0006 0.1919 0.0598 0.0460 0.4099 -0.1537 -0.2002 39 FE2 2px -0.0450 0.1331 0.3968 0.0828 0.4779 -0.0524 0.0601 0.6033 -0.1834 -0.1951 40 FE2 2px 0.0150 0.0304 0.0754 0.0379 0.0636 0.0601 0.0272 0.1960 -0.0686 0.0821 41 FE2 2pz 0.0304 0.0379 -0.0075 -0.0161 -0.0084 -0.0111 -0.0341 0.0179 0.0208 0.0032 42 FE2 2pz 0.2593 0.3319 -0.0659 -0.1473 -0.0772 -0.1049 -0.3184 0.1742 0.2069 0.0307 43 FE2 2pz -0.1857 -0.2147 0.0370 0.1070 0.0554 0.0749 0.2772 -0.1375 -0.1695 -0.0243 44 FE2 2pz -0.1971 -0.4936 0.1379 0.3163 0.1781 0.3069 1.1848 -0.5446 -0.6109 -0.1178 45 FE2 2pz -0.2226 -0.0214 -0.0748 0.1336 0.1353 0.2125 0.5473 -0.2508 -0.3152 -0.0405 46 FE2 3d0 -0.3707 -0.0129 -0.0695 0.0064 -0.0466 -0.0792 0.0113 0.1429 0.2833 0.0512 47 FE2 3d0 0.7300 -0.0060 0.1419 0.0756 0.1474 0.2292 0.0279 -0.3816 -0.7012 -0.1227 48 FE2 3d0 0.0662 -0.0323 0.0686 -0.0123 -0.0900 -0.0522 0.4208 -0.0726 -0.0321 -0.0366 49 FE2 3d1+ -0.1239 -0.0200 -0.0540 -0.2042 -0.0282 -0.1313 -0.0216 0.0871 -0.1088 -0.3229 50 FE2 3d1+ 0.2393 0.0123 0.0457 0.3461 0.0947 0.2267 0.0365 -0.1487 0.1589 0.5601 51 FE2 3d1+ -0.0052 0.0308 0.0415 0.1418 0.1489 -0.1252 -0.0071 0.1252 0.0014 0.0166 52 FE2 3d2+ 0.1502 -0.0442 -0.0919 0.2186 0.1909 0.0547 0.0310 0.0149 0.1941 -0.2305 53 FE2 3d2+ -0.2796 0.0569 0.1010 -0.4163 -0.3397 -0.1575 -0.0618 0.0176 -0.4058 0.4472 54 FE2 3d2+ -0.0068 0.0287 0.1259 -0.1062 0.0142 0.1094 0.0227 -0.0014 -0.0384 0.0126 55 FE2 4f0 -0.0048 0.0025 -0.0034 -0.0104 -0.0088 -0.0124 -0.0206 0.0192 0.0418 0.0108 56 FE2 4f1+ -0.0038 0.0015 0.0097 0.0123 -0.0066 0.0044 0.0068 0.0340 -0.0075 0.0094 57 FE2 4f2+ -0.0040 0.0008 0.0144 0.0038 0.0086 0.0137 0.0132 0.0189 -0.0114 0.0095 58 FE2 4f3+ -0.0050 -0.0015 0.0039 0.0045 0.0096 0.0054 0.0057 0.0029 -0.0137 -0.0088 59 H1 1s -0.0167 -0.0224 0.1183 0.0492 -0.0328 0.0597 0.0294 0.0680 0.0269 0.0324 60 H1 1s -0.0302 -0.0078 0.0825 0.0423 -0.0045 0.0177 0.0241 0.0603 0.0136 -0.0252 61 H23 1s -0.0083 -0.1407 -0.0325 -0.1038 -0.0013 -0.0808 0.0189 -0.0717 -0.0751 -0.0576 62 H23 1s -0.0343 -0.1091 -0.0422 -0.0343 0.0048 -0.0185 0.0074 -0.0518 0.0294 0.0325 63 O1 1s -0.2195 0.0900 0.6289 0.1167 -0.0312 0.0733 0.0136 -0.0227 0.0555 0.3372 64 O1 1s -0.0812 0.0198 0.1593 0.0094 0.0250 0.1069 0.0373 0.0356 0.0468 0.2904 65 O1 2px -0.0114 0.0354 0.1992 0.1390 -0.0828 -0.0302 -0.0069 0.0066 0.0163 0.1172 66 O1 2px 0.0434 0.0185 -0.1839 -0.0568 0.0152 -0.1353 -0.0404 -0.1354 -0.0833 -0.0979 67 O1 2px 0.0149 -0.0162 -0.2205 -0.0940 0.0002 -0.0522 -0.0064 -0.0335 0.0011 -0.0155 68 O1 2pz 0.0411 -0.0867 -0.0550 0.0877 0.0206 0.1961 -0.1745 -0.3022 -0.0149 0.0422 69 O1 2pz -0.0188 0.0776 0.0471 -0.1829 0.0417 -0.1103 0.3832 0.5339 -0.0171 0.0940 70 O1 2pz -0.1656 -0.0334 0.0538 -0.1050 0.2215 0.1893 0.4754 0.5165 -0.2677 0.1533 71 O1 3d0 -0.0484 0.0561 0.0334 -0.0818 0.0644 -0.0454 -0.0057 -0.0785 -0.0473 -0.0107 72 O1 3d1+ -0.0180 0.0042 0.0078 -0.0266 0.0849 0.0623 0.3264 0.2477 -0.1713 0.2522 73 O1 3d2+ 0.0059 -0.0053 0.0723 0.0590 -0.0481 0.0108 0.0157 0.0462 0.0099 0.0588 74 O23 1s -0.1119 -0.4972 -0.5148 0.0324 0.0388 -0.0520 0.0015 0.0452 0.1378 -0.3016 75 O23 1s -0.0776 -0.1113 -0.1471 0.0978 -0.0158 -0.0600 0.0383 -0.0078 0.1657 -0.2520 76 O23 2px 0.0457 0.1921 0.3589 0.2398 -0.0397 0.2007 0.0383 0.0823 0.1031 -0.0484 77 O23 2px -0.0960 -0.2300 -0.4074 -0.3402 0.0741 -0.4716 -0.0381 -0.2154 -0.2055 0.1461 78 O23 2px -0.0456 -0.2102 -0.3384 -0.2652 0.1390 -0.1905 -0.0468 -0.1603 -0.0844 0.1621 79 O23 2py -0.0452 0.0920 -0.0409 0.0398 -0.0678 -0.1429 0.0232 -0.0469 -0.0369 0.1656 80 O23 2py 0.0419 -0.1067 0.1228 0.1130 -0.0473 0.0871 0.0107 -0.0107 0.0460 -0.2132 81 O23 2py 0.0188 -0.1223 0.0026 0.1223 -0.0255 0.0197 -0.0146 0.0157 0.0275 -0.1094 82 O23 2pz -0.1172 -0.0867 0.0754 0.2317 0.1914 0.0603 -0.3022 0.0570 -0.4182 -0.1046 83 O23 2pz 0.1182 0.1170 -0.0590 -0.2646 -0.3335 -0.2275 0.6535 -0.2312 0.6685 0.0009 84 O23 2pz -0.3000 -0.0384 -0.1538 -0.0741 -0.1796 0.0283 0.7235 -0.6339 0.1778 -0.1112 85 O23 3d2- 0.0272 -0.0469 0.0313 -0.0027 -0.0358 0.0914 0.0166 0.0192 0.0165 -0.1786 86 O23 3d1- 0.0563 -0.0125 0.0207 0.0672 0.2596 0.0330 -0.4777 0.2946 -0.0390 0.2417 87 O23 3d0 -0.0128 0.0528 -0.1018 0.1636 -0.0437 0.0673 0.0415 0.0859 0.1373 0.0221 88 O23 3d1+ -0.0190 -0.0015 0.0087 -0.0835 -0.2107 0.1333 -0.3155 0.1404 -0.3138 0.1084 89 O23 3d2+ 0.0200 0.0705 0.0916 0.2494 -0.0943 0.2076 0.0270 0.1346 0.2129 -0.1163 90 N12 1s 0.0658 -0.1030 0.0345 -0.0242 -0.0163 -0.0406 0.0206 0.0600 0.0458 0.0342 91 N12 2px -0.1297 0.1830 -0.0439 0.0090 0.0747 0.1040 -0.0471 -0.1240 -0.0665 -0.0444 92 N12 2px -0.0241 -0.0296 -0.1230 -0.1106 0.0120 0.2369 0.0560 0.0570 0.0845 0.0708 93 N12 2py -0.2143 0.3030 -0.1211 0.0590 0.0354 0.1990 -0.0787 -0.1694 -0.1435 -0.1062 94 N12 2py -0.0996 0.0448 -0.0169 -0.1531 0.1210 0.2672 0.0734 0.0847 0.0755 0.1147 95 N12 2pz -0.2045 0.2884 -0.1088 0.0333 0.0654 0.1451 -0.0719 -0.1431 -0.0775 -0.0703 96 N12 2pz -0.0791 0.0617 -0.0614 -0.1148 0.0252 0.2368 0.1205 0.0688 0.1149 0.0923 97 N3 1s 0.0123 -0.0289 0.0402 -0.0388 -0.0319 -0.0118 -0.0037 -0.0218 -0.0018 -0.0322 98 N3 2px 0.0098 -0.0315 0.0643 -0.0734 -0.0785 -0.0195 -0.0030 -0.0361 -0.0069 -0.0651 99 N3 2px 0.0260 -0.0353 -0.0067 -0.1091 0.0437 0.1636 0.0082 0.0930 0.1311 0.0946 100 N3 2pz -0.0586 0.1188 -0.1585 0.2118 0.1136 -0.0486 -0.0033 0.0845 -0.0217 0.1127 101 N3 2pz -0.0281 0.0767 0.0024 0.1639 -0.0551 -0.3754 0.0166 -0.1316 -0.1888 -0.1797 102 N45 1s -0.0659 -0.1077 0.0008 0.0462 -0.0090 0.0262 -0.0028 -0.0559 -0.0157 0.0507 103 N45 2px 0.0989 0.1947 0.0153 -0.1086 0.0063 -0.0635 0.0105 0.1079 0.0141 -0.1243 104 N45 2px 0.0587 0.0129 -0.0923 0.0407 -0.0024 -0.0934 -0.0137 0.0422 0.0545 0.0034 105 N45 2py 0.2141 0.3249 -0.0034 -0.1257 0.0506 -0.0811 0.0270 0.1851 0.0766 -0.1969 106 N45 2py 0.0883 0.0944 0.0540 -0.0904 -0.0350 -0.0097 -0.0082 -0.0021 0.0609 -0.0433 107 N45 2pz -0.2107 -0.2830 -0.0103 0.1303 -0.0227 0.0669 -0.0232 -0.1393 -0.0057 0.1689 108 N45 2pz -0.0475 -0.0574 0.0344 -0.0603 -0.0951 0.0223 0.1721 -0.0276 -0.0018 0.0309 109 N6 1s -0.0397 -0.0437 0.0313 0.0089 0.0410 0.0045 0.0040 0.0223 -0.0253 -0.0594 110 N6 2px -0.1373 -0.1501 0.1125 0.0354 0.1660 0.0134 0.0079 0.0910 -0.0835 -0.2604 111 N6 2px -0.0765 -0.0522 -0.0029 0.0104 0.0313 0.0218 0.0097 -0.0350 0.0345 -0.0160 112 N6 2pz -0.1318 -0.1137 0.0793 0.0190 0.1047 0.0054 0.0010 0.0782 -0.0534 -0.1806 113 N6 2pz -0.0432 -0.0282 0.0140 0.0226 0.0168 -0.0489 0.0721 0.0199 0.0436 -0.0257 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0038 0.0033 0.0031 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0006 0.0075 -0.1280 -0.0588 -0.0046 0.0093 0.0020 -0.0118 -0.0119 -0.0668 2 FE1 1s 0.0068 0.0261 -0.4912 -0.1988 -0.0182 0.0441 0.0080 -0.0487 -0.0493 -0.2604 3 FE1 1s -0.0205 -0.0050 0.3000 0.0094 0.0126 -0.0671 -0.0057 0.0402 0.0443 0.1454 4 FE1 1s 0.0908 -0.1738 1.2718 1.0814 0.0088 0.7258 -0.0885 -0.3178 -0.2403 0.4346 5 FE1 1s 0.3248 -0.1021 -0.8992 -1.1216 0.0165 -1.3698 0.2423 -0.8992 -0.0456 -0.9863 6 FE1 1s 0.0349 -0.0226 -0.0104 0.0488 0.0020 -0.0325 0.0113 -0.0236 0.0197 -0.0833 7 FE1 2px 0.0292 0.0168 0.0022 -0.0020 -0.0061 0.0002 -0.0099 -0.0061 0.0264 0.0137 8 FE1 2px 0.2922 0.1662 0.0226 -0.0203 -0.0541 0.0028 -0.1068 -0.0673 0.2880 0.1513 9 FE1 2px -0.3203 -0.1924 -0.0249 0.0280 0.0774 -0.0009 0.1233 0.0805 -0.3523 -0.1876 10 FE1 2px -0.1836 0.5999 0.1065 0.0184 0.1818 0.0801 -0.1242 -0.1359 0.3705 0.1045 11 FE1 2px 0.1569 -0.1435 -0.0382 -0.0351 -0.0454 -0.0550 -0.0382 0.0483 -0.0131 0.0713 12 FE1 2pz 0.0070 -0.0075 0.0081 -0.0443 -0.0002 0.0192 0.0012 -0.0007 -0.0050 0.0249 13 FE1 2pz 0.0723 -0.0748 0.0683 -0.4650 -0.0019 0.2010 0.0123 -0.0100 -0.0519 0.2566 14 FE1 2pz -0.0652 0.0800 -0.1138 0.5467 0.0030 -0.2542 -0.0145 0.0104 0.0720 -0.3361 15 FE1 2pz -0.0646 -0.0510 0.2747 0.4745 -0.0006 0.4247 0.0188 -0.0153 -0.1072 0.4287 16 FE1 2pz -0.0972 0.0446 0.1877 -0.1166 -0.0078 0.2852 -0.0288 0.2640 0.0125 0.2545 17 FE1 3d0 -0.0183 -0.0104 0.0685 0.0038 0.0003 -0.0817 0.0027 0.0426 0.0174 -0.0001 18 FE1 3d0 0.0664 0.0215 -0.1585 -0.0033 0.0045 0.2044 -0.0061 -0.1072 -0.0281 -0.0268 19 FE1 3d0 -0.1596 0.1659 -0.0331 -0.2027 0.0142 -0.2469 -0.0770 0.2561 0.1856 -0.2051 20 FE1 3d1+ -0.0058 0.0889 0.0092 0.0001 0.0312 0.0116 0.0098 0.0101 -0.0699 -0.0698 21 FE1 3d1+ -0.0899 -0.1404 0.0104 0.0339 -0.1464 -0.0160 -0.0101 -0.0182 0.1492 0.1652 22 FE1 3d1+ -0.0154 -0.2892 -0.0090 0.0687 0.0661 -0.0198 0.0057 0.1092 -0.3585 -0.0893 23 FE1 3d2+ 0.0509 0.0163 -0.0096 0.0015 0.0099 0.0026 0.0594 0.0278 -0.1334 -0.1098 24 FE1 3d2+ -0.0490 -0.0655 0.0021 -0.0262 0.0178 -0.0125 -0.1472 -0.0660 0.3242 0.2625 25 FE1 3d2+ 0.1343 -0.0755 0.0179 0.1102 0.0490 -0.0088 0.0846 0.0683 -0.2761 -0.1130 26 FE1 4f0 0.0258 -0.0091 -0.0030 0.0847 0.0083 -0.0200 -0.0099 0.0173 0.1233 -0.6600 27 FE1 4f1+ -0.0502 -0.0427 -0.0003 -0.0162 -0.0577 -0.0116 0.0081 -0.0026 0.0374 0.1058 28 FE1 4f2+ 0.0299 0.0175 0.0001 -0.0048 0.0381 -0.0020 -0.0194 -0.0083 0.0455 0.0505 29 FE1 4f3+ 0.0078 -0.0081 0.0174 -0.0032 -0.0006 0.0377 -0.0025 -0.0167 -0.0012 -0.0712 30 FE2 1s -0.0043 0.0161 -0.0947 0.0202 -0.0041 0.0882 0.0125 0.0948 0.0300 0.0212 31 FE2 1s -0.0184 0.0629 -0.3684 0.0794 -0.0171 0.3431 0.0486 0.3663 0.1130 0.0994 32 FE2 1s 0.0199 -0.0430 0.2394 -0.0459 0.0141 -0.2140 -0.0286 -0.1900 -0.0401 -0.1331 33 FE2 1s 0.0712 -0.1931 0.9740 -0.2534 0.0006 -0.1744 -0.1350 -1.4148 -0.7045 0.4049 34 FE2 1s -0.3888 0.2533 -0.1518 0.8024 -0.0300 1.1988 -0.1283 1.6143 0.3975 0.8114 35 FE2 1s -0.0319 0.0189 0.0232 0.0082 -0.0017 0.0111 -0.0236 -0.0103 -0.0333 0.0791 36 FE2 2px 0.0132 0.0223 0.0050 0.0017 0.0050 -0.0046 0.0336 0.0004 -0.0049 0.0078 37 FE2 2px 0.1318 0.2211 0.0495 0.0165 0.0643 -0.0474 0.3582 0.0061 -0.0539 0.0835 38 FE2 2px -0.1543 -0.2487 -0.0556 -0.0196 -0.0635 0.0575 -0.4278 -0.0094 0.0667 -0.1078 39 FE2 2px 0.2646 0.0325 -0.0147 -0.0176 0.0379 -0.0802 -0.3837 0.2565 -0.4335 0.0776 40 FE2 2px 0.0146 0.0342 0.0005 -0.0149 0.0981 0.0046 0.3489 -0.0910 0.1414 0.0471 41 FE2 2pz 0.0023 0.0016 -0.0143 0.0144 0.0007 -0.0303 -0.0070 -0.0392 -0.0120 0.0067 42 FE2 2pz 0.0234 0.0127 -0.1335 0.1447 0.0066 -0.3253 -0.0750 -0.4289 -0.1297 0.0735 43 FE2 2pz -0.0148 -0.0202 0.1692 -0.1771 -0.0064 0.3853 0.0877 0.5096 0.1601 -0.1079 44 FE2 2pz -0.0674 -0.0152 0.0007 0.1264 -0.0144 0.3103 0.0560 0.2810 0.0092 0.5224 45 FE2 2pz -0.1021 0.0647 -0.0351 0.3159 -0.0031 0.1307 -0.0696 0.0679 -0.0388 0.2296 46 FE2 3d0 0.0728 -0.0391 0.0638 0.0214 0.0151 -0.0892 -0.0014 0.0417 0.0839 -0.0269 47 FE2 3d0 -0.1695 0.0847 -0.1249 -0.0670 -0.0362 0.2270 -0.0070 -0.1290 -0.2154 0.0943 48 FE2 3d0 0.0836 -0.0788 -0.0164 0.1033 0.0248 -0.1377 0.1759 0.1851 0.1348 0.1589 49 FE2 3d1+ -0.0975 0.0594 -0.0038 -0.0017 -0.0678 -0.0029 -0.0441 0.0555 -0.0722 0.0566 50 FE2 3d1+ 0.2313 -0.0980 -0.0097 -0.0080 0.2434 0.0272 0.1932 -0.1618 0.1866 -0.1396 51 FE2 3d1+ 0.2577 0.0182 0.0335 0.0400 -0.0693 -0.1266 0.0249 0.1815 -0.3469 0.1374 52 FE2 3d2+ 0.0669 -0.0089 0.0059 0.0044 -0.0368 0.0227 -0.0967 -0.0456 0.0978 -0.0970 53 FE2 3d2+ -0.1299 0.0341 -0.0081 -0.0106 0.1374 -0.0635 0.2929 0.1018 -0.2220 0.2417 54 FE2 3d2+ 0.0275 0.0397 -0.0410 -0.0382 0.0443 0.1097 -0.0732 -0.1251 0.2660 -0.1651 55 FE2 4f0 0.0021 -0.0002 0.0005 0.0096 -0.0091 -0.0264 0.0129 -0.0095 0.0224 -0.0245 56 FE2 4f1+ -0.0424 -0.0334 -0.0023 0.0044 -0.0377 -0.0144 -0.0047 0.0113 0.0116 0.0104 57 FE2 4f2+ -0.0192 -0.0342 -0.0017 -0.0049 -0.0277 0.0256 -0.0386 0.0137 0.0400 -0.0495 58 FE2 4f3+ 0.0049 -0.0032 0.0190 -0.0223 0.0069 0.0559 -0.0183 0.0019 -0.0179 -0.0017 59 H1 1s -0.1672 -0.1581 0.1222 0.0302 -0.0204 -0.1399 0.0033 0.0469 0.0566 0.0305 60 H1 1s -0.0926 -0.0959 -0.1138 0.0477 -0.0464 0.0029 0.0202 0.0305 0.0233 -0.0034 61 H23 1s 0.1812 0.1021 0.2526 0.0303 0.0393 -0.2386 -0.0137 0.0629 0.0664 -0.0992 62 H23 1s 0.0862 0.1339 -0.2170 0.0621 0.0473 0.0153 -0.0105 0.0218 0.0182 -0.1566 63 O1 1s 0.1609 0.3197 -0.2266 0.1037 -0.4162 0.2175 0.0211 -0.1545 -0.0767 -0.2380 64 O1 1s 0.0367 0.1653 -0.1746 0.0411 -0.5310 0.3124 0.0407 -0.1587 -0.0971 -0.3841 65 O1 2px -0.1240 -0.0765 0.0147 0.0249 -0.1088 -0.0395 0.0209 0.0156 0.0376 -0.0348 66 O1 2px 0.3565 0.2778 -0.0817 -0.0548 0.3136 0.1206 -0.0061 -0.0990 -0.0972 0.1020 67 O1 2px -0.0342 0.0873 0.2912 -0.1402 -0.0263 0.1091 -0.1499 -0.0166 -0.1017 -0.0324 68 O1 2pz -0.0191 -0.0373 0.0104 0.0131 -0.0158 0.0155 -0.0138 0.0010 0.0350 0.0497 69 O1 2pz 0.0655 0.0053 -0.0353 -0.0494 0.0419 -0.0610 0.0879 -0.0100 -0.1580 -0.0968 70 O1 2pz -0.0829 0.0831 -0.0055 0.0123 0.0111 0.2399 -0.0963 0.1954 0.2478 0.0284 71 O1 3d0 0.1490 0.0709 0.1171 -0.1898 0.5654 0.4597 -0.1749 -0.1454 -0.1746 -0.2272 72 O1 3d1+ 0.1352 -0.1173 -0.0612 -0.0629 0.0357 -0.0185 0.0015 -0.0221 -0.0696 0.0893 73 O1 3d2+ -0.3545 -0.3789 0.3374 -0.0845 0.3219 -0.0765 -0.0533 0.0736 0.0864 -0.0334 74 O23 1s -0.0994 -0.2597 -0.6330 0.1282 0.3764 0.3656 -0.0567 -0.2363 -0.1257 -0.0812 75 O23 1s 0.0232 -0.1181 -0.4840 -0.0165 0.4944 0.5021 -0.0803 -0.2099 -0.0918 -0.1243 76 O23 2px 0.0301 -0.0152 0.0009 0.0116 -0.1621 0.0374 0.0139 -0.0379 -0.0254 -0.0199 77 O23 2px -0.0222 -0.0049 0.0501 -0.0264 0.3477 -0.1035 -0.0068 0.0982 0.0945 -0.0307 78 O23 2px -0.1720 0.0557 -0.2729 0.1645 -0.1320 0.0090 -0.1886 -0.0134 -0.0880 -0.4024 79 O23 2py -0.1588 -0.0788 0.0005 -0.0127 -0.0387 0.0540 0.0224 -0.0237 -0.0158 0.1506 80 O23 2py 0.4495 0.2763 0.1083 -0.0283 0.1889 -0.1779 -0.0215 0.0928 0.1065 -0.4350 81 O23 2py 0.0529 0.1533 -0.4575 0.2025 0.0315 -0.1932 -0.0780 0.0747 0.0166 -0.0125 82 O23 2pz -0.0674 0.0767 0.0229 0.0247 0.0096 0.0379 0.0293 0.0524 -0.0685 0.1059 83 O23 2pz 0.0454 -0.0474 -0.0526 -0.1187 -0.0325 -0.0846 -0.1324 -0.1826 0.1832 -0.1890 84 O23 2pz -0.1407 0.0787 0.1170 0.3040 -0.0280 0.3696 -0.1575 0.6021 -0.0407 0.1666 85 O23 3d2- 0.5168 0.2965 0.6758 -0.1799 0.0177 -0.2190 0.0042 0.1913 0.1387 0.1880 86 O23 3d1- 0.1011 -0.0804 0.0587 0.0738 0.0834 -0.0895 0.2721 0.3169 -0.4850 -0.2372 87 O23 3d0 -0.0643 -0.1713 0.3126 -0.3374 -0.5884 0.7150 0.1752 -0.2396 -0.1596 0.1795 88 O23 3d1+ 0.0616 -0.0817 -0.0528 -0.0351 -0.0649 0.1633 -0.4250 -0.3460 0.8685 -0.0495 89 O23 3d2+ 0.1299 0.0521 -0.3537 0.1046 0.5995 -0.0501 -0.0895 0.0574 0.0597 0.6553 90 N12 1s -0.0483 0.0749 0.0677 0.1791 0.0078 0.0667 -0.0073 -0.0181 -0.0045 0.0103 91 N12 2px 0.0817 -0.1283 -0.0976 -0.2557 -0.0212 -0.1065 0.0130 0.0248 0.0311 0.0242 92 N12 2px -0.2291 0.2448 0.2837 0.5355 -0.0268 0.2430 -0.0484 -0.0672 0.1105 0.1615 93 N12 2py 0.1415 -0.2059 -0.1681 -0.4358 -0.0346 -0.1765 0.0363 0.0541 -0.0096 -0.0169 94 N12 2py -0.2718 0.3154 0.4882 0.9869 0.1109 0.4119 -0.0721 -0.0354 -0.1177 0.1241 95 N12 2pz 0.1202 -0.1847 -0.1485 -0.3807 -0.0309 -0.1290 0.0230 0.0316 0.0075 0.0086 96 N12 2pz -0.1712 0.2704 0.3302 0.9408 0.0188 0.4894 -0.0427 -0.1816 0.0166 0.2306 97 N3 1s 0.0889 -0.1171 -0.0042 0.0673 -0.0068 0.0152 0.0025 -0.0029 -0.0064 0.0071 98 N3 2px 0.1822 -0.2126 -0.0097 0.1110 -0.0172 0.0359 0.0103 -0.0099 -0.0177 0.0046 99 N3 2px -0.2534 0.3502 -0.0717 -0.2484 0.0483 -0.0723 -0.0076 -0.0090 -0.0115 -0.0836 100 N3 2pz -0.3234 0.4170 0.0212 -0.2169 0.0416 -0.0486 -0.0220 0.0097 0.0169 -0.0047 101 N3 2pz 0.5772 -0.7457 0.0269 0.5706 -0.0503 0.1871 0.0623 -0.0161 -0.1999 0.1123 102 N45 1s 0.0133 -0.0064 0.0241 -0.0074 -0.0305 -0.0773 -0.1435 -0.1181 -0.1184 0.0096 103 N45 2px -0.0237 0.0160 -0.0350 0.0102 0.0310 0.0964 0.2108 0.1644 0.1518 0.0070 104 N45 2px 0.0497 -0.0501 0.1251 -0.0126 -0.1543 -0.3058 -0.4061 -0.2634 -0.4608 0.0808 105 N45 2py -0.0203 0.0165 -0.0585 0.0192 0.0493 0.1762 0.3296 0.2772 0.2987 -0.0347 106 N45 2py 0.0288 -0.0255 0.1694 -0.0614 -0.0976 -0.3728 -0.7283 -0.6100 -0.4523 -0.0616 107 N45 2pz 0.0380 -0.0202 0.0548 -0.0129 -0.0361 -0.1664 -0.2672 -0.2434 -0.2151 0.0104 108 N45 2pz -0.0321 -0.0078 -0.1060 0.0654 0.1704 0.3632 0.6910 0.6406 0.6994 0.0215 109 N6 1s -0.0187 0.0048 0.0095 -0.0049 0.0304 -0.0253 0.1117 -0.1192 0.0157 -0.0001 110 N6 2px -0.0523 0.0217 0.0271 -0.0134 0.0583 -0.0599 0.3092 -0.3305 0.0473 -0.0068 111 N6 2px 0.0034 0.0165 -0.1014 0.0294 -0.1833 0.2017 -0.7438 0.7009 -0.0986 0.0097 112 N6 2pz -0.0424 0.0147 0.0225 -0.0099 0.0419 -0.0598 0.2147 -0.2411 0.0278 0.0009 113 N6 2pz 0.0774 -0.0179 -0.0320 0.0531 -0.1549 0.0837 -0.4449 0.6332 -0.1244 0.0756 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0023 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s -0.0881 -0.0489 0.0132 -0.0677 0.0502 0.0726 0.2286 -0.0048 0.4313 -0.1273 2 FE1 1s -0.3512 -0.2144 0.0639 -0.2858 0.2156 0.3153 0.9675 -0.0229 1.8877 -0.5729 3 FE1 1s 0.2316 0.2210 -0.0928 0.2445 -0.1948 -0.3033 -0.8012 0.0310 -1.7667 0.5976 4 FE1 1s 0.1960 -0.3627 0.3188 0.0043 0.0631 0.3028 -0.2986 -0.0410 0.5131 -0.3813 5 FE1 1s -0.7738 -0.6778 0.6372 -0.2268 0.4767 0.6855 0.6241 0.2630 -1.8720 -0.4042 6 FE1 1s -0.0649 -0.0706 0.0438 -0.0127 0.0210 0.0710 0.0176 0.0205 -0.1219 -0.0266 7 FE1 2px -0.0108 -0.0337 -0.0447 0.0040 -0.0478 0.0091 0.0053 0.0083 -0.0008 0.0045 8 FE1 2px -0.1167 -0.3805 -0.5086 0.0488 -0.5779 0.1147 0.0678 0.1032 -0.0093 0.0530 9 FE1 2px 0.1511 0.4695 0.6250 -0.0526 0.7524 -0.1445 -0.0866 -0.1367 0.0133 -0.0771 10 FE1 2px -0.1033 -0.0676 -0.1002 -0.0520 -0.6515 0.1048 0.0796 -0.2049 -0.0231 0.1403 11 FE1 2px -0.0881 -0.0248 -0.0171 -0.0016 -0.0443 -0.0110 0.0074 -0.0686 -0.0095 -0.0081 12 FE1 2pz 0.0221 0.0098 -0.0078 -0.0004 -0.0067 0.0196 -0.0520 -0.0067 0.0364 0.0091 13 FE1 2pz 0.2328 0.1188 -0.0920 0.0016 -0.0849 0.2258 -0.6384 -0.0819 0.4431 0.1043 14 FE1 2pz -0.2919 -0.1581 0.1300 0.0060 0.1102 -0.3045 0.8328 0.1123 -0.6416 -0.1616 15 FE1 2pz 0.2270 0.4471 -0.4480 -0.0891 -0.1409 0.1173 -0.5707 -0.1864 1.5847 0.4460 16 FE1 2pz 0.2237 0.1909 -0.1354 0.0593 -0.1081 -0.2719 -0.0342 -0.0709 0.4057 0.1043 17 FE1 3d0 0.0121 0.0036 -0.0075 0.0090 -0.0131 -0.0012 -0.0505 -0.0085 0.0552 0.0226 18 FE1 3d0 -0.0256 -0.0442 0.0601 -0.0288 0.0590 0.0510 0.1456 0.0307 -0.2150 -0.0833 19 FE1 3d0 -0.0507 -0.1299 0.0242 0.0082 -0.0823 -0.0641 0.0455 0.0345 -0.3916 -0.1196 20 FE1 3d1+ 0.0731 0.0312 0.0370 -0.0044 0.0409 -0.0024 -0.0109 -0.0143 0.0082 0.0128 21 FE1 3d1+ -0.1605 -0.1513 -0.1860 0.0159 -0.1332 0.0112 0.0191 0.1006 -0.0025 -0.0388 22 FE1 3d1+ 0.1259 -0.0604 -0.1203 0.0528 0.1254 0.0449 -0.0617 0.0571 0.1207 -0.0144 23 FE1 3d2+ 0.1193 -0.0616 -0.0790 0.0144 -0.0424 0.0143 0.0097 -0.0021 0.0056 0.0067 24 FE1 3d2+ -0.2959 0.2003 0.2576 -0.0402 0.1277 -0.0420 -0.0204 -0.0313 -0.0315 -0.0120 25 FE1 3d2+ 0.1627 -0.0668 -0.0571 -0.0088 -0.0085 -0.0060 -0.0244 -0.1022 0.0829 -0.0010 26 FE1 4f0 -0.4974 0.1215 -0.1405 0.1174 -0.0350 -0.0782 -0.4351 -0.0574 0.0857 -0.0223 27 FE1 4f1+ -0.0135 -0.3713 -0.4870 0.1298 0.6965 -0.1167 -0.0613 -0.2249 -0.0314 0.0276 28 FE1 4f2+ -0.0652 0.1584 0.2146 -0.0479 0.0837 -0.0397 -0.0274 -0.1893 -0.0006 0.2327 29 FE1 4f3+ -0.0772 -0.0202 -0.0083 -0.0557 0.0339 0.0745 0.1788 0.0171 0.0841 0.9212 30 FE2 1s 0.0281 0.0905 -0.0572 0.1155 -0.0410 -0.2666 0.0483 0.0563 0.0104 0.0433 31 FE2 1s 0.1238 0.3720 -0.2369 0.4761 -0.1753 -1.1343 0.2002 0.2437 0.0449 0.1921 32 FE2 1s -0.1271 -0.2785 0.1841 -0.3555 0.1574 0.9699 -0.1401 -0.2176 -0.0373 -0.1902 33 FE2 1s 0.0457 -0.2320 0.1457 -0.2512 -0.0027 0.2416 -0.3875 0.0184 0.0656 0.2541 34 FE2 1s 0.7940 0.8294 -0.7337 0.2746 -0.4919 -0.9816 -0.3039 -0.2693 1.7186 0.3150 35 FE2 1s 0.0551 0.0768 -0.0559 0.0089 -0.0207 -0.0271 -0.0741 -0.0176 0.1578 0.0425 36 FE2 2px -0.0101 -0.0113 -0.0071 -0.0141 0.0135 -0.0113 -0.0134 0.0701 0.0078 0.0035 37 FE2 2px -0.1115 -0.1293 -0.0662 -0.1376 0.1640 -0.1154 -0.1543 0.8580 0.0899 0.0411 38 FE2 2px 0.1434 0.1605 0.0915 0.1539 -0.2124 0.1297 0.1904 -1.1120 -0.1124 -0.0486 39 FE2 2px -0.1589 0.0034 -0.0308 0.0477 0.3503 0.0082 -0.1158 0.9042 0.0633 -0.0107 40 FE2 2px -0.0393 0.0259 0.0207 0.0084 0.0555 -0.0038 -0.0041 -0.0247 -0.0049 -0.0052 41 FE2 2pz 0.0083 0.0264 -0.0178 0.0169 -0.0059 -0.0409 0.0260 0.0013 0.0221 -0.0021 42 FE2 2pz 0.0919 0.2786 -0.1856 0.1963 -0.0785 -0.5118 0.2994 -0.0002 0.2761 -0.0226 43 FE2 2pz -0.1202 -0.3416 0.2330 -0.2216 0.1059 0.6546 -0.3823 0.0154 -0.3849 0.0300 44 FE2 2pz 0.4308 0.3423 -0.2831 -0.1005 -0.1738 -0.4189 0.0295 -0.2114 1.0096 0.1756 45 FE2 2pz 0.1630 0.2366 -0.2229 0.0306 -0.1139 -0.1120 -0.2386 -0.0627 0.5261 0.1291 46 FE2 3d0 0.0853 -0.0002 0.0126 -0.0092 0.0169 0.0402 0.0286 0.0056 -0.0256 -0.0100 47 FE2 3d0 -0.1712 0.0107 -0.0428 0.0173 -0.0581 -0.1005 -0.1334 -0.0269 0.1365 0.0677 48 FE2 3d0 0.2121 0.1367 -0.0881 -0.1278 0.0175 0.1004 -0.0222 -0.0838 0.2248 -0.0536 49 FE2 3d1+ -0.0863 -0.0274 -0.0190 -0.0263 0.0205 -0.0317 -0.0309 0.0983 0.0134 0.0079 50 FE2 3d1+ 0.2020 0.1048 0.0743 0.0898 -0.0331 0.0848 0.0864 -0.3006 -0.0438 -0.0236 51 FE2 3d1+ -0.1723 0.0367 -0.0282 0.1035 0.1066 0.0614 -0.0099 -0.0364 0.0417 -0.0422 52 FE2 3d2+ 0.1447 -0.0217 0.0031 -0.0342 0.0368 -0.0093 -0.0091 0.1074 0.0106 0.0086 53 FE2 3d2+ -0.3529 0.0807 0.0125 0.0998 -0.0815 0.0382 0.0328 -0.3208 -0.0318 -0.0279 54 FE2 3d2+ 0.2252 -0.0410 -0.0271 0.0016 0.0649 -0.0232 0.0279 0.1538 -0.0299 -0.0043 55 FE2 4f0 -0.0002 -0.6194 0.5034 0.2426 -0.0838 -0.2533 -0.0920 -0.0158 0.0984 0.0019 56 FE2 4f1+ -0.0184 -0.2477 0.0931 -0.3968 -0.1487 -0.4327 -0.1553 -0.2330 0.1521 0.0830 57 FE2 4f2+ 0.0636 -0.1042 0.0499 -0.1914 -0.0210 -0.0784 -0.0661 0.0043 -0.0577 -0.0193 58 FE2 4f3+ -0.0227 -0.0818 0.1878 0.7135 0.0266 0.2033 0.0327 0.0660 0.1051 0.0597 59 H1 1s -0.0458 0.0005 -0.0321 0.0164 -0.0370 -0.0026 0.0179 0.0640 0.0187 0.0109 60 H1 1s -0.0842 -0.0308 -0.0972 -0.0431 0.0942 -0.0166 -0.1138 -0.0293 0.0785 0.0341 61 H23 1s 0.0982 0.0454 0.0090 0.0249 0.0454 -0.0302 0.0372 -0.0516 0.0321 0.0134 62 H23 1s -0.0650 0.1683 -0.0475 0.0605 -0.0893 0.1645 -0.0673 0.0288 0.0193 0.0816 63 O1 1s 0.0195 -0.1545 -0.2913 0.0248 -0.1085 -0.1345 0.1994 0.2694 0.0436 0.0248 64 O1 1s 0.0634 -0.1917 -0.4006 0.0396 -0.1120 -0.1219 0.1952 0.3058 0.0565 0.0816 65 O1 2px -0.0442 -0.0230 -0.0962 0.0163 -0.0303 -0.0666 0.0661 0.1092 0.0566 0.0164 66 O1 2px 0.1366 0.1156 0.3310 -0.0264 0.0575 0.1144 -0.0694 -0.3175 -0.1666 -0.0956 67 O1 2px 0.1259 0.0049 0.1255 -0.0108 -0.0056 0.0204 0.0417 -0.0476 -0.1178 -0.0140 68 O1 2pz 0.0349 0.0702 0.0175 0.0146 -0.0262 -0.0862 -0.0769 0.0044 0.0646 0.0195 69 O1 2pz -0.0644 -0.1364 -0.1019 0.0065 0.0614 0.1532 0.1476 0.0205 -0.1112 -0.0183 70 O1 2pz 0.0991 0.0954 0.0091 0.0598 0.0886 -0.2159 -0.0393 0.2657 -0.0012 0.0030 71 O1 3d0 0.1473 -0.1055 -0.0868 -0.0379 0.0329 -0.1312 0.0932 0.0012 -0.0581 -0.0522 72 O1 3d1+ 0.1127 0.2759 0.1757 0.0639 0.2081 -0.3078 -0.2693 0.2451 0.0125 0.0677 73 O1 3d2+ -0.0478 -0.0451 -0.1475 0.0421 -0.1196 -0.1092 0.1592 0.2268 0.0896 -0.0123 74 O23 1s -0.4912 0.3134 0.1049 0.1525 0.0954 -0.2543 0.4491 -0.1725 -0.0156 0.0265 75 O23 1s -0.7193 0.4508 0.1070 0.2341 0.0929 -0.1933 0.4624 -0.1798 -0.0233 0.1888 76 O23 2px 0.1177 -0.1000 -0.0421 -0.0405 -0.0617 0.0744 -0.0820 0.1344 -0.0390 0.0120 77 O23 2px -0.2513 0.2877 0.1021 0.1134 0.1624 -0.0961 0.1302 -0.3326 0.1042 0.0407 78 O23 2px 0.3564 0.0364 -0.0706 0.0053 0.0594 -0.0177 -0.0150 0.0069 0.0974 0.0056 79 O23 2py -0.0075 -0.1011 0.0141 -0.0719 -0.0067 0.0823 -0.1614 0.0022 -0.0494 -0.0233 80 O23 2py -0.0174 0.3695 0.0008 0.2152 0.0073 -0.0415 0.2872 -0.0655 0.1133 0.1794 81 O23 2py -0.2201 0.2088 -0.0167 0.0455 -0.0094 0.0370 -0.0361 -0.0179 0.1337 0.0343 82 O23 2pz 0.0548 0.0869 -0.1071 0.1421 -0.0436 -0.1057 -0.1311 -0.0347 0.1344 0.0034 83 O23 2pz -0.1106 -0.1163 0.2071 -0.3335 0.0248 0.1216 0.2310 0.0387 -0.2538 0.1112 84 O23 2pz 0.1432 0.0685 -0.2134 0.1997 -0.3405 -0.2678 -0.0481 -0.2867 0.2027 -0.0016 85 O23 3d2- -0.3594 0.1837 0.0831 0.0561 0.1412 -0.2827 0.2455 -0.1907 0.1512 -0.0884 86 O23 3d1- -0.2197 -0.1438 0.2397 -0.3485 0.2455 0.3002 0.2687 0.0872 0.0505 -0.0647 87 O23 3d0 -0.4903 0.1043 0.0641 0.0084 -0.0487 -0.1723 0.2158 0.0113 -0.1541 -0.1171 88 O23 3d1+ -0.0403 0.0477 0.3297 -0.2386 0.4243 0.1543 0.1079 0.2738 0.0729 -0.0864 89 O23 3d2+ -0.6605 -0.0660 0.0201 -0.0572 -0.0243 0.0867 -0.1816 -0.0065 -0.1045 -0.0176 90 N12 1s 0.0038 0.0088 0.0259 -0.0032 0.0239 -0.0078 0.0014 -0.0067 -0.0155 -0.0097 91 N12 2px -0.0173 -0.0288 -0.0516 0.0059 -0.0664 0.0188 -0.0114 0.0078 0.0641 0.0078 92 N12 2px -0.0247 0.0452 0.0190 -0.0200 -0.0152 0.0375 -0.0802 -0.0510 0.1715 -0.0171 93 N12 2py 0.0329 -0.0470 -0.0856 0.0118 -0.0871 0.0311 -0.0225 0.0102 0.1155 0.0088 94 N12 2py 0.1462 0.0003 -0.0616 -0.0328 -0.0614 0.0924 -0.1760 -0.0526 0.3855 -0.0139 95 N12 2pz 0.0032 -0.0332 -0.0767 -0.0024 -0.0652 0.0443 -0.0301 0.0061 0.1272 0.0120 96 N12 2pz 0.0516 0.0597 -0.0170 -0.0142 -0.0089 0.0826 -0.1083 -0.0475 0.3410 0.0199 97 N3 1s -0.0041 -0.0183 -0.0146 0.0037 -0.0144 0.0003 0.0072 0.0087 -0.0166 -0.0026 98 N3 2px -0.0006 -0.0271 -0.0287 -0.0013 -0.0388 0.0107 0.0087 0.0099 -0.0196 0.0053 99 N3 2px -0.0094 0.0017 0.0138 0.0020 -0.0400 -0.0017 0.0691 -0.0015 -0.1228 0.0159 100 N3 2pz 0.0257 0.0891 0.0916 -0.0145 0.1009 0.0004 -0.0461 -0.0375 0.1068 -0.0112 101 N3 2pz 0.0421 -0.0076 -0.0282 0.0091 0.0574 0.0294 -0.0617 0.0072 0.1613 -0.0179 102 N45 1s -0.0298 -0.0073 0.0014 -0.0052 0.0000 0.0144 -0.0125 -0.0109 0.0000 -0.0006 103 N45 2px 0.0203 -0.0053 -0.0034 -0.0035 0.0140 -0.0258 0.0047 0.0804 -0.0014 0.0058 104 N45 2px -0.2058 -0.0460 0.0533 -0.0379 0.0495 0.1080 -0.1034 0.0136 -0.0779 -0.0096 105 N45 2py 0.1041 -0.0067 -0.0015 -0.0080 0.0202 -0.0346 0.0188 0.0908 -0.0095 0.0087 106 N45 2py -0.0865 -0.1371 0.0401 -0.0920 0.0724 0.1778 -0.1573 0.2609 -0.1683 -0.0010 107 N45 2pz -0.0412 0.0083 0.0051 0.0044 -0.0117 0.0281 0.0059 -0.0738 0.0156 -0.0085 108 N45 2pz 0.3012 0.1410 -0.0476 0.0204 -0.0642 -0.0995 0.1619 -0.1963 0.1126 -0.0603 109 N6 1s -0.0007 -0.0043 0.0007 -0.0085 -0.0004 0.0046 -0.0086 0.0098 0.0019 0.0025 110 N6 2px -0.0007 -0.0184 -0.0111 -0.0277 0.0202 0.0049 -0.0360 0.1000 0.0198 0.0066 111 N6 2px 0.0283 0.0373 -0.0464 0.0242 0.0264 -0.1232 0.0591 0.1821 0.1024 0.0058 112 N6 2pz -0.0023 -0.0161 -0.0088 -0.0245 0.0090 -0.0047 -0.0186 0.0600 0.0191 0.0062 113 N6 2pz 0.0197 0.0393 -0.0470 -0.0001 0.0391 -0.0662 0.0268 0.1093 0.0970 -0.0306 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0457 -0.0579 0.1287 0.0001 -0.0060 -0.0380 0.0099 0.0213 0.1374 -0.0142 2 FE1 1s 0.2027 -0.2593 0.5788 -0.0038 -0.0387 -0.2126 0.0370 0.1159 0.7527 -0.0709 3 FE1 1s -0.1989 0.2607 -0.5863 0.0234 0.0917 0.3615 0.0577 -0.1683 -1.1112 0.0563 4 FE1 1s 0.0904 -0.1982 0.6049 -0.1332 -0.2204 -0.8719 -1.0292 0.0205 1.8184 -0.1466 5 FE1 1s -0.0228 0.2533 2.0741 0.3220 -1.3172 -1.6676 -1.3343 1.0359 2.5934 0.2927 6 FE1 1s 0.0151 0.0140 0.1694 0.0115 0.0427 0.0254 -0.0271 0.0057 0.0289 -0.0774 7 FE1 2px 0.0216 0.0026 -0.0005 0.0013 0.0082 -0.0071 -0.0005 0.0063 -0.0012 0.0023 8 FE1 2px 0.2598 0.0295 -0.0064 0.0093 0.1053 -0.1238 -0.0210 0.1134 -0.0032 0.1030 9 FE1 2px -0.3662 -0.0434 0.0095 -0.0249 -0.2274 0.2506 0.0398 -0.2068 -0.0012 -0.1891 10 FE1 2px 0.5221 0.0186 0.0071 0.1919 1.3794 -1.1986 -0.0607 0.1069 0.2361 0.5590 11 FE1 2px -0.0127 0.0061 0.0079 0.0238 -0.1285 -0.2229 0.0204 0.1695 -0.0236 0.2126 12 FE1 2pz -0.0025 -0.0074 -0.0025 -0.0032 0.0008 0.0012 -0.0019 -0.0020 -0.0054 0.0001 13 FE1 2pz -0.0295 -0.0946 -0.0310 -0.0433 0.0087 0.0217 -0.0278 -0.0405 -0.0944 -0.0119 14 FE1 2pz 0.0431 0.1352 0.0595 0.0611 -0.0306 -0.0705 0.0330 0.0871 0.2524 0.0247 15 FE1 2pz -0.0686 -0.2575 -0.6388 -0.0967 0.4128 0.9830 0.8975 -0.3856 -2.2445 0.0878 16 FE1 2pz -0.0241 -0.0412 -0.6940 -0.0875 0.1132 0.2024 0.1409 -0.2304 -0.5470 0.1937 17 FE1 3d0 -0.0001 -0.0183 -0.0258 -0.0135 0.0524 0.0685 0.0727 -0.0155 -0.1008 -0.0261 18 FE1 3d0 -0.0003 0.0675 0.1538 0.0516 -0.2027 -0.3110 -0.3373 0.0766 0.5062 0.0539 19 FE1 3d0 0.0802 0.0596 -0.0407 -0.0551 0.4541 0.4345 0.4262 -0.0399 -0.2801 -0.2100 20 FE1 3d1+ 0.0274 -0.0058 -0.0035 0.0051 0.1978 -0.0392 -0.0266 -0.0052 0.0365 0.0592 21 FE1 3d1+ -0.0825 0.0246 0.0093 -0.0185 -0.8187 0.1839 0.1164 0.1496 -0.2240 -0.2313 22 FE1 3d1+ -0.0439 -0.0490 0.0131 -0.0845 0.2609 0.3718 -0.0970 -0.0123 0.0804 0.1804 23 FE1 3d2+ 0.0401 0.0082 0.0069 -0.0169 -0.1567 -0.0023 0.0191 -0.0115 -0.0175 0.0310 24 FE1 3d2+ -0.0969 -0.0258 -0.0232 0.0526 0.6417 -0.0098 -0.0858 -0.0206 0.1165 -0.1112 25 FE1 3d2+ 0.0818 -0.0192 0.0676 0.0387 -0.8462 -0.8613 0.2179 0.1278 -0.2194 0.7410 26 FE1 4f0 -0.0037 -0.0448 -0.0960 -0.0332 -0.0218 -0.0245 -0.0261 -0.0064 -0.0046 0.0433 27 FE1 4f1+ 0.0901 -0.0060 -0.0054 -0.0037 0.0810 -0.0197 -0.0025 -0.0629 0.0327 -0.0166 28 FE1 4f2+ 0.8709 0.1065 0.0082 -0.0401 -0.1390 0.0613 0.0001 0.0296 -0.0240 -0.0437 29 FE1 4f3+ -0.2250 -0.1166 -0.0491 -0.0185 -0.0355 -0.0414 -0.0171 0.0177 0.0795 0.0164 30 FE2 1s 0.0108 -0.1199 0.3838 -0.0408 0.0305 0.0664 0.0917 -0.0234 -0.1502 0.0918 31 FE2 1s 0.0473 -0.5343 1.7031 -0.1958 0.1493 0.3456 0.4697 -0.1317 -0.8238 0.5051 32 FE2 1s -0.0436 0.5314 -1.6488 0.2404 -0.1809 -0.4488 -0.5274 0.2177 1.2188 -0.7232 33 FE2 1s -0.0387 -0.3616 1.0664 -0.2776 0.1026 0.5366 0.2452 -0.6054 -2.3943 1.3635 34 FE2 1s 0.0156 -0.1196 -2.6886 -0.2840 1.1447 1.4971 1.0653 -0.8426 -2.4128 -0.2354 35 FE2 1s -0.0128 -0.0274 -0.0865 -0.0039 -0.0010 0.0241 0.1135 -0.0099 -0.0273 -0.0108 36 FE2 2px 0.0093 0.0131 -0.0046 0.0065 -0.0083 0.0092 -0.0018 0.0001 0.0009 -0.0008 37 FE2 2px 0.1247 0.1415 -0.0638 0.0361 -0.1024 0.1888 -0.0505 0.0291 0.0411 0.0098 38 FE2 2px -0.1571 -0.1782 0.0857 0.0077 0.1722 -0.3871 0.1022 -0.0215 -0.1020 -0.0118 39 FE2 2px -0.0105 0.1030 -0.1063 -0.4589 -0.2748 1.8510 -0.3872 -0.8388 0.7396 -0.1234 40 FE2 2px -0.0337 -0.0102 0.0019 0.0059 -0.0055 0.1741 0.0009 0.0993 -0.0193 -0.0982 41 FE2 2pz 0.0024 -0.0029 -0.0412 0.0083 0.0011 0.0036 0.0044 -0.0007 -0.0049 0.0032 42 FE2 2pz 0.0193 -0.0141 -0.5171 0.0652 0.0139 0.0541 0.0969 -0.0027 -0.0773 0.0485 43 FE2 2pz -0.0230 0.0195 0.7409 -0.0504 -0.0376 -0.1160 -0.1776 0.0249 0.2285 -0.1268 44 FE2 2pz -0.0472 -0.1013 -1.7409 -0.2620 0.2521 0.7048 0.2058 -0.5850 -2.5008 0.9083 45 FE2 2pz -0.0011 -0.0824 -0.3865 -0.0358 0.3174 0.3990 0.4498 -0.1531 -0.4921 -0.2579 46 FE2 3d0 0.0020 0.0222 0.0560 0.0151 -0.0075 -0.0166 0.0177 0.0332 0.1209 -0.0296 47 FE2 3d0 -0.0137 -0.0804 -0.1970 -0.0698 0.0548 0.1280 -0.0849 -0.1729 -0.6033 0.1325 48 FE2 3d0 -0.0055 0.0324 -0.2630 0.0355 -0.1069 -0.1422 0.4301 0.3224 0.4465 0.1754 49 FE2 3d1+ 0.0250 0.0013 -0.0164 0.0401 0.0085 -0.2443 0.0887 0.0531 -0.1134 -0.0777 50 FE2 3d1+ -0.0836 -0.0162 0.0377 -0.1471 0.0202 0.8788 -0.3067 -0.3605 0.4524 0.2564 51 FE2 3d1+ -0.1048 -0.0828 0.0108 -0.1367 -0.2070 0.0518 0.1349 -0.2886 0.0966 -0.6383 52 FE2 3d2+ 0.0294 0.0422 -0.0010 0.0021 0.0318 -0.1247 0.0472 -0.0117 -0.0522 0.0173 53 FE2 3d2+ -0.0925 -0.1254 0.0083 -0.0179 -0.0752 0.4605 -0.1683 -0.0316 0.2386 -0.0930 54 FE2 3d2+ -0.0288 0.1059 -0.0306 -0.1328 -0.1906 0.1012 0.1220 -0.4472 -0.1653 0.5222 55 FE2 4f0 0.0198 -0.2952 -0.1309 -0.2966 0.0270 -0.0019 0.0423 0.0243 0.0084 -0.0348 56 FE2 4f1+ -0.1415 0.5840 0.1282 0.2171 -0.0086 0.0623 -0.0135 -0.0925 0.0535 -0.0215 57 FE2 4f2+ 0.1008 -0.5350 -0.0661 0.7619 -0.0509 0.1136 -0.0237 -0.1029 0.0451 0.0413 58 FE2 4f3+ -0.0159 0.3880 0.0528 0.4586 -0.0065 0.0298 -0.0085 -0.0287 -0.0654 0.0411 59 H1 1s 0.0225 0.0058 0.0045 0.0018 -0.0426 0.2864 0.3694 0.8825 0.0566 -0.0186 60 H1 1s -0.0736 0.0433 0.0451 0.1444 0.1620 0.3655 0.1271 0.7404 -0.0393 0.3765 61 H23 1s -0.0229 0.0018 0.0181 0.0230 0.1013 0.0610 1.2693 -0.5424 0.4930 0.4769 62 H23 1s 0.0541 -0.0030 0.0578 -0.0202 -0.0816 -0.0163 0.8186 -0.4903 0.1135 -1.1286 63 O1 1s 0.0727 0.0682 0.0173 0.1301 -0.3886 -0.3921 0.1889 -0.0100 -0.4205 -0.6286 64 O1 1s 0.0076 0.0849 0.0386 0.2584 -0.5976 -0.5797 0.3474 -0.0201 -0.7823 -1.2743 65 O1 2px 0.0259 0.0186 0.0202 0.0581 -0.0030 0.0844 0.1373 0.3614 -0.0551 0.0111 66 O1 2px -0.0192 -0.0854 -0.0711 -0.2249 0.2799 -0.2289 -0.6759 -1.4445 0.3308 0.1283 67 O1 2px -0.0157 -0.0250 -0.1100 -0.0216 0.3988 0.1369 -0.0663 -0.3947 0.0405 -0.3252 68 O1 2pz 0.0263 -0.0058 -0.0474 0.0632 0.0916 -0.2807 0.0454 0.1561 0.1003 -0.0191 69 O1 2pz -0.1376 -0.0075 0.0738 -0.2431 -0.4602 1.1711 -0.0978 -0.5266 -0.4496 0.0508 70 O1 2pz -0.0032 0.0743 -0.3449 -0.1098 0.1734 1.0699 0.1995 -0.2828 -0.4283 -0.3034 71 O1 3d0 0.0068 0.0426 -0.0600 0.0163 -0.0629 0.0417 0.1354 0.3659 -0.0162 -0.0419 72 O1 3d1+ -0.0218 -0.0181 -0.0037 0.0380 0.3617 -0.4171 0.0080 0.0735 0.1068 -0.0463 73 O1 3d2+ 0.1036 -0.0048 0.0445 -0.0248 -0.1597 -0.2964 -0.1419 -0.4873 -0.0838 -0.1481 74 O23 1s -0.0216 -0.0063 0.0354 0.0754 0.6248 0.4678 -0.5610 -0.0617 0.3484 -0.1121 75 O23 1s 0.0144 0.0605 0.0616 0.1204 1.0112 0.7788 -0.9322 -0.1315 0.6037 -0.1263 76 O23 2px 0.0836 0.0356 -0.0250 -0.0406 0.0954 0.0487 -0.2713 0.0374 0.0092 -0.1642 77 O23 2px -0.2035 -0.0606 0.0836 0.1207 -0.1241 -0.0070 0.9648 -0.2076 0.1189 0.3552 78 O23 2px -0.0464 -0.0305 0.1227 0.0546 -0.2706 -0.2530 0.1834 -0.4158 -0.1561 -0.2998 79 O23 2py -0.0309 0.0016 -0.0410 -0.0010 -0.1274 -0.1308 -0.3039 0.2597 -0.2130 0.3495 80 O23 2py 0.0706 0.0160 0.1226 0.0358 0.6546 0.5866 1.2293 -0.9920 0.9223 -1.0582 81 O23 2py 0.0024 -0.0720 0.1512 0.0488 0.5070 0.3115 -0.0195 -0.0046 0.4181 -0.5808 82 O23 2pz -0.0408 -0.0534 -0.1050 -0.0533 -0.1757 0.1167 0.0138 -0.0279 0.3901 -0.0199 83 O23 2pz 0.1477 0.0665 0.1583 0.1550 0.7752 -0.4843 0.1343 0.0613 -1.5712 0.2281 84 O23 2pz 0.0867 -0.0367 -0.5200 -0.0165 0.6999 0.0153 0.6882 -0.2312 -0.8261 0.2223 85 O23 3d2- -0.1686 -0.1285 0.1126 0.0927 0.0463 0.0462 -0.6657 0.3067 -0.1983 -0.1772 86 O23 3d1- 0.0905 0.1050 -0.0670 0.1081 0.4853 -0.2720 0.1511 -0.0051 -0.3777 0.1478 87 O23 3d0 0.0285 -0.0150 -0.1542 -0.0463 0.0470 0.0180 0.3748 -0.2174 0.2490 0.2232 88 O23 3d1+ -0.1308 0.1068 -0.0265 -0.0316 0.0074 0.0315 0.0724 -0.0316 -0.1724 0.0415 89 O23 3d2+ -0.1586 -0.0547 -0.0729 0.0997 -0.1419 -0.1095 0.4478 -0.0953 -0.0425 -0.0221 90 N12 1s -0.0089 0.0006 0.0080 0.0005 -0.0244 -0.0179 -0.0104 0.0005 -0.0007 0.0107 91 N12 2px 0.0356 -0.0095 -0.0013 -0.0009 0.0407 -0.1767 -0.0553 0.0341 0.1307 0.2733 92 N12 2px -0.0263 -0.0389 -0.0224 -0.0227 0.0642 0.1574 0.0577 -0.0895 -0.1124 -0.1682 93 N12 2py 0.0376 -0.0168 -0.0026 -0.0117 0.0399 -0.0022 -0.1007 0.0174 0.1867 -0.0975 94 N12 2py 0.0771 -0.0831 -0.0067 -0.0416 0.0499 -0.0689 0.1269 -0.0567 -0.2307 0.1323 95 N12 2pz 0.0261 -0.0151 -0.0015 -0.0067 0.0559 0.1409 0.1229 0.0242 -0.2344 -0.0276 96 N12 2pz 0.0285 -0.0476 0.0600 0.0216 0.0145 -0.1084 -0.0203 -0.0422 -0.0189 -0.1142 97 N3 1s 0.0095 0.0031 0.0022 -0.0028 0.0072 -0.0064 -0.0217 0.0093 0.0149 0.0124 98 N3 2px 0.0293 0.0079 -0.0008 0.0019 0.1416 0.0963 0.0289 -0.0842 -0.0395 -0.2034 99 N3 2px 0.0283 0.0260 0.0316 0.0457 -0.0698 -0.1490 0.0109 -0.0213 0.1025 -0.0697 100 N3 2pz -0.0545 -0.0299 0.0033 -0.0011 -0.0850 -0.0046 0.0588 -0.0642 -0.0263 -0.0718 101 N3 2pz -0.0254 -0.0314 0.0413 -0.0147 -0.0638 0.0565 -0.1158 0.0270 0.1064 -0.0218 102 N45 1s -0.0037 -0.0098 0.0230 -0.0072 -0.0129 -0.0052 0.0061 -0.0089 -0.0138 0.0127 103 N45 2px 0.0124 0.0144 0.0079 -0.0199 0.0084 0.1592 -0.0623 -0.1522 -0.0142 0.2115 104 N45 2px -0.0102 -0.0619 0.3512 0.0090 0.0015 -0.1394 0.0791 0.0276 0.1384 -0.1930 105 N45 2py 0.0214 0.0162 0.0270 0.0047 0.0171 0.0012 -0.0397 0.0465 -0.1151 -0.0777 106 N45 2py 0.0447 -0.0164 0.5730 -0.0457 -0.0991 -0.0210 0.1018 -0.0570 0.2543 0.2214 107 N45 2pz -0.0173 -0.0150 -0.0489 -0.0168 -0.0065 0.0595 -0.0521 -0.1482 -0.1487 0.0396 108 N45 2pz -0.0068 0.0783 -0.5721 0.0557 0.0997 -0.0438 0.0900 0.1502 0.1615 0.1556 109 N6 1s 0.0047 -0.0019 0.0106 0.0071 0.0142 0.0044 -0.0067 0.0055 -0.0037 -0.0066 110 N6 2px 0.0247 0.0159 -0.0210 0.0261 0.0108 0.0268 -0.0013 0.0374 0.1136 -0.1071 111 N6 2px 0.0187 0.0681 -0.3916 -0.0821 0.0078 0.0881 -0.0108 -0.2130 -0.1169 -0.0225 112 N6 2pz 0.0178 0.0123 -0.0266 0.0210 0.0091 -0.0088 -0.0338 0.0567 -0.1522 0.1324 113 N6 2pz 0.0070 0.0595 -0.2952 -0.0599 -0.1282 0.0070 0.0740 -0.0201 0.0825 0.0233 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0456 0.0556 0.0295 -0.1691 -0.0078 -0.0366 0.0154 0.0606 -0.1418 -0.1094 2 FE1 1s -0.2534 0.3144 0.1684 -0.9411 -0.0488 -0.2207 0.0905 0.3668 -0.8756 -0.6886 3 FE1 1s 0.3728 -0.4949 -0.2728 1.2724 0.0877 0.3884 -0.1244 -0.5741 1.3494 1.1635 4 FE1 1s -1.0377 1.2169 0.6791 -3.2323 -0.3710 -1.2853 0.5620 1.7000 -4.7901 -2.2287 5 FE1 1s 0.7461 -0.1740 -0.2503 -2.2844 2.1756 -0.6261 -1.2734 -1.2045 0.7545 4.0463 6 FE1 1s 0.0778 -0.0681 -0.0317 -0.4994 0.1368 -0.1878 -0.0440 0.0389 -0.0118 -0.1403 7 FE1 2px 0.0007 0.0014 -0.0010 -0.0003 -0.0018 0.0002 0.0032 -0.0005 -0.0003 -0.0010 8 FE1 2px 0.0250 0.0021 0.0200 0.0060 0.0260 0.0299 0.0480 0.0302 0.0303 0.0243 9 FE1 2px -0.0058 0.0215 -0.0178 -0.0150 -0.0443 -0.0596 -0.0952 -0.0383 -0.0604 -0.0509 10 FE1 2px -0.8304 -0.6992 -0.3773 0.0806 -0.1930 0.2335 -0.1856 -0.2094 0.2465 0.0879 11 FE1 2px 0.1639 0.0342 0.1399 0.0344 0.1206 0.1013 -0.1832 0.0984 0.0669 0.1260 12 FE1 2pz 0.0001 -0.0007 -0.0003 0.0031 0.0001 0.0012 -0.0005 0.0001 -0.0036 -0.0016 13 FE1 2pz -0.0070 -0.0054 -0.0012 0.1169 -0.0484 -0.0257 0.0130 -0.0235 0.0269 0.0992 14 FE1 2pz -0.0009 0.0410 0.0204 -0.2600 0.0845 0.0018 -0.0249 0.0706 -0.0936 -0.2795 15 FE1 2pz 0.0490 -0.5834 -0.4012 1.9490 -0.1308 1.0667 -0.0065 -0.7296 1.3757 2.4089 16 FE1 2pz -0.4933 0.3108 0.1611 0.8002 -0.5049 0.5472 0.2847 0.2519 -0.3263 -0.3964 17 FE1 3d0 0.0287 -0.0458 -0.0271 0.0151 -0.0026 0.0159 0.0078 0.0039 -0.0027 -0.0053 18 FE1 3d0 -0.0660 0.1535 0.1033 -0.1483 0.0035 -0.1030 -0.0228 -0.0046 -0.0014 -0.0383 19 FE1 3d0 0.3125 -0.1623 -0.0793 -0.7809 0.1452 -0.6357 -0.0232 0.3747 -0.3218 -1.5630 20 FE1 3d1+ -0.0493 -0.0682 -0.0368 0.0169 0.0731 -0.0052 -0.0424 -0.0359 -0.0230 -0.0029 21 FE1 3d1+ 0.3371 0.3831 0.1744 -0.0840 -0.2782 0.0135 0.3111 0.1826 0.1050 0.0085 22 FE1 3d1+ 0.3844 -0.0453 -0.1980 0.1135 1.0461 -0.2470 -0.2832 0.3948 -0.2397 0.1768 23 FE1 3d2+ 0.0065 -0.0280 -0.0554 -0.0027 0.0210 -0.0167 0.0533 0.0047 0.0010 -0.0046 24 FE1 3d2+ -0.1212 0.0230 0.1943 0.0216 -0.1037 0.0691 -0.2844 -0.0477 -0.0145 0.0037 25 FE1 3d2+ -0.1146 -0.5358 -0.7586 0.0021 0.6190 -0.1290 0.4603 0.0494 0.0096 0.2687 26 FE1 4f0 -0.0602 0.0562 0.0254 0.0424 -0.0113 0.0189 0.0047 0.0192 -0.0527 -0.0318 27 FE1 4f1+ -0.0664 -0.0403 0.0088 0.0062 -0.0186 0.0086 -0.0124 -0.0151 0.0076 0.0030 28 FE1 4f2+ 0.0719 0.0855 0.0267 -0.0010 0.0159 -0.0015 0.0073 0.0032 -0.0025 -0.0078 29 FE1 4f3+ -0.0187 0.0348 0.0203 -0.0055 -0.0034 -0.0134 -0.0038 0.0145 -0.0151 -0.0637 30 FE2 1s -0.1022 0.0657 0.0204 0.1643 -0.0222 0.0820 0.0106 0.0176 -0.1175 0.0424 31 FE2 1s -0.5661 0.3688 0.1163 0.9258 -0.1259 0.4567 0.0623 0.1072 -0.7328 0.2687 32 FE2 1s 0.8299 -0.5581 -0.1730 -1.3182 0.1737 -0.5672 -0.0845 -0.1656 1.1026 -0.4416 33 FE2 1s -1.7788 1.1964 0.4784 3.0965 -0.8104 1.2283 0.4577 0.6488 -3.7045 1.3030 34 FE2 1s -0.1444 -0.1752 0.0408 2.5919 -1.5671 0.2884 0.6942 0.3909 2.4146 -4.0608 35 FE2 1s -0.0199 0.0002 0.0020 0.4776 -0.1775 0.1852 0.0836 -0.0564 0.0337 0.1763 36 FE2 2px 0.0016 0.0014 0.0025 0.0002 0.0032 -0.0003 0.0031 -0.0017 0.0004 -0.0017 37 FE2 2px 0.0016 -0.0198 -0.0016 0.0035 0.0163 -0.0140 0.0323 0.0764 -0.0190 0.0415 38 FE2 2px -0.0017 0.0441 -0.0140 -0.0146 -0.0514 0.0276 -0.0669 -0.1404 0.0411 -0.0864 39 FE2 2px -0.0934 -0.4102 0.4402 0.1312 0.4124 -0.1541 -0.1806 0.4554 -0.2632 0.2675 40 FE2 2px -0.0044 -0.0346 -0.1194 -0.0325 -0.2082 -0.0575 -0.1613 0.3593 -0.0444 0.1001 41 FE2 2pz -0.0028 0.0018 0.0009 0.0026 0.0000 -0.0011 -0.0001 -0.0006 0.0020 -0.0002 42 FE2 2pz -0.0506 0.0237 0.0023 0.1090 -0.0089 0.0922 0.0014 0.0043 -0.0210 0.0289 43 FE2 2pz 0.1425 -0.0816 -0.0120 -0.2710 0.0221 -0.1646 -0.0023 -0.0126 0.0720 -0.0825 44 FE2 2pz -1.1720 0.6651 0.1066 2.3246 -0.3818 0.5541 0.1183 0.0236 -0.6890 1.4478 45 FE2 2pz 0.1941 -0.2373 -0.0991 1.1282 -0.5397 0.0160 0.2304 -0.0754 0.6960 -0.4347 46 FE2 3d0 0.0578 -0.0384 -0.0065 -0.0078 -0.0183 0.0124 -0.0011 0.0030 -0.0128 -0.0211 47 FE2 3d0 -0.2337 0.1325 0.0127 0.1032 0.0527 -0.0295 0.0112 -0.0418 0.0533 0.2156 48 FE2 3d0 0.1833 -0.1042 -0.0169 1.6346 -0.3252 0.3787 -0.1376 0.0812 0.0117 0.2647 49 FE2 3d1+ 0.0353 0.0419 0.0372 0.0073 0.0647 -0.0137 0.0560 0.0476 0.0002 0.0167 50 FE2 3d1+ -0.1839 -0.2266 -0.0617 -0.0155 -0.2102 0.0470 -0.3085 -0.1956 -0.0072 -0.0761 51 FE2 3d1+ -0.0006 -0.0182 0.0723 0.3167 1.3726 -0.2327 0.4813 0.1871 -0.3403 0.4977 52 FE2 3d2+ 0.0568 0.0022 0.1023 -0.0215 -0.0245 -0.0007 0.0533 -0.0119 0.0058 -0.0083 53 FE2 3d2+ -0.2467 -0.0527 -0.3607 0.0991 0.1356 0.0000 -0.2494 0.0160 -0.0395 0.0433 54 FE2 3d2+ 0.6322 -0.0674 1.1273 -0.2839 -0.5842 0.0224 0.4551 0.2255 0.1705 -0.2326 55 FE2 4f0 0.0544 -0.0441 -0.0262 0.0460 -0.0173 0.0142 -0.0013 -0.0157 0.0448 0.0129 56 FE2 4f1+ -0.0433 -0.0392 0.0159 0.0173 0.0472 -0.0044 -0.0127 0.0051 -0.0066 0.0057 57 FE2 4f2+ -0.0159 -0.0489 0.0620 0.0030 0.0329 -0.0038 0.0016 0.0051 -0.0090 0.0128 58 FE2 4f3+ -0.0499 0.0324 0.0146 0.0127 0.0123 -0.0054 -0.0048 0.0021 -0.0038 0.0092 59 H1 1s -0.5290 -0.1746 0.5226 -0.0252 0.1868 -0.3212 0.2496 -0.1199 0.1880 0.1513 60 H1 1s 1.3508 0.5882 -1.0020 -0.5354 0.1560 1.3003 0.4582 0.0796 0.8172 0.1784 61 H23 1s -0.0685 0.6939 -0.3443 -0.1592 -0.0479 -0.5474 -0.3191 -0.1528 0.3227 0.2886 62 H23 1s -0.2983 -1.9554 0.3547 -0.7478 0.6476 2.2882 -0.6530 -0.7926 1.4242 -0.0716 63 O1 1s 0.5330 -0.1262 0.0630 0.0721 -0.3329 -0.3526 -0.3185 0.0814 0.0996 -0.0077 64 O1 1s 0.9160 -0.2833 0.1568 0.1126 -0.6709 -0.7199 -0.8171 0.0720 0.2491 0.0305 65 O1 2px 0.3152 0.1414 -0.1473 -0.1556 0.0519 0.2391 0.2115 0.0092 0.1650 0.0886 66 O1 2px -1.1658 -0.3164 0.3431 0.5873 -0.1998 -0.7411 -0.8138 0.0449 -0.9711 -0.5014 67 O1 2px -0.5564 0.2957 0.1162 0.1383 -0.2257 -0.0944 -0.1333 0.1122 -1.4543 -0.3924 68 O1 2pz -0.0877 -0.0630 -0.1305 0.0799 -0.1743 0.0282 -0.0213 -0.0031 0.0128 -0.1874 69 O1 2pz 0.2631 0.2159 0.3611 -0.0025 0.4954 -0.0300 0.0786 0.0190 -0.0336 0.7719 70 O1 2pz -0.1517 -0.0667 0.2082 0.2562 -1.5182 0.0171 -0.0016 0.3298 0.1299 -2.1423 71 O1 3d0 -0.0778 0.0952 0.0949 -0.0159 0.0678 -0.0577 0.0964 -0.0730 0.0955 -0.0216 72 O1 3d1+ 0.0556 -0.0098 0.0847 -0.2277 0.0961 -0.0703 0.0052 0.0062 -0.0188 -0.0767 73 O1 3d2+ 0.2482 0.0212 -0.1518 0.0404 -0.0529 0.0289 -0.0344 -0.0223 0.0696 -0.0010 74 O23 1s 0.5538 -0.7917 -0.3619 0.3608 -0.0585 -0.5530 0.4265 -0.0927 0.1370 0.4523 75 O23 1s 1.0973 -1.4637 -0.7319 0.6372 -0.0543 -1.1074 1.0372 -0.2362 0.4039 1.2284 76 O23 2px -0.1276 0.4116 -0.1078 0.1896 0.0814 -0.2052 0.2688 -0.2667 -0.1766 -0.1185 77 O23 2px 0.4837 -1.2402 0.0953 -0.6253 -0.1362 0.6837 -0.8767 0.5415 0.9651 0.5704 78 O23 2px 0.2916 0.1004 -0.2738 -0.1546 0.4427 -0.0517 0.6003 -1.8962 1.2670 -0.4187 79 O23 2py 0.1497 0.3307 0.0797 0.1590 -0.1728 -0.3905 0.0995 0.3736 -0.1950 -0.0678 80 O23 2py -0.3263 -1.3721 -0.4564 -0.5920 0.6172 1.2724 -0.5421 -1.4729 1.2973 0.6457 81 O23 2py 0.1425 -0.5569 -0.1442 -0.0135 0.2978 0.1651 -1.0545 -0.2568 2.3944 0.4951 82 O23 2pz 0.2273 0.0327 0.2017 0.2177 0.0150 0.0541 0.0449 0.0596 0.0186 -0.3589 83 O23 2pz -0.7636 -0.1299 -0.6012 -0.1668 -0.0629 0.0280 -0.1556 -0.3257 0.0156 1.4676 84 O23 2pz 0.3139 -0.0583 0.0489 1.2104 0.4492 0.1491 0.5619 0.3854 0.4399 -3.6013 85 O23 3d2- 0.2099 -0.2170 0.0137 0.0739 -0.0241 0.0438 -0.0005 -0.0209 0.1392 -0.0342 86 O23 3d1- -0.0482 0.0241 0.1204 0.4106 -0.0430 0.1776 0.0073 -0.0711 0.0760 0.1124 87 O23 3d0 -0.1073 0.0901 -0.0403 -0.0452 0.0490 -0.0916 -0.1670 -0.0128 0.2035 -0.0104 88 O23 3d1+ -0.0427 -0.0037 -0.0414 0.2675 0.1042 0.0694 0.0100 -0.0260 0.0052 0.1122 89 O23 3d2+ 0.0093 0.3474 -0.0307 -0.0774 -0.0525 -0.0318 -0.0506 -0.0081 -0.0665 -0.0598 90 N12 1s 0.0122 0.0017 -0.0011 -0.0187 0.0163 -0.0021 -0.0090 -0.0065 0.0363 0.0100 91 N12 2px -0.2440 -0.1697 -0.2330 0.0197 0.0179 0.0421 0.4416 -0.0505 0.0539 0.0668 92 N12 2px -0.1447 0.0958 0.0019 -0.1519 -0.3275 0.0160 0.5108 -0.0858 -0.0494 -0.2575 93 N12 2py -0.0584 0.3408 0.2720 0.0531 -0.1024 0.2208 -0.2526 0.0759 0.1416 0.3753 94 N12 2py -0.1347 -0.1033 -0.1808 -0.2149 0.0883 -0.0481 0.0146 0.3681 -0.1970 0.0376 95 N12 2pz 0.2458 -0.1868 -0.0903 0.0214 0.1957 -0.2244 -0.1417 -0.0938 -0.1586 -0.3561 96 N12 2pz 0.0398 -0.1463 0.0140 0.0980 -0.2792 -0.0819 0.1493 -0.1911 -0.0700 -0.4572 97 N3 1s -0.0116 -0.0019 0.0000 -0.0005 0.0252 0.0093 -0.0173 -0.0169 0.0181 0.0114 98 N3 2px -0.0739 -0.0228 -0.0286 -0.0578 -0.3304 -0.0324 0.2626 0.2344 0.1889 -0.0298 99 N3 2px -0.0864 -0.0860 -0.1687 0.0785 -0.2206 0.0070 0.2917 0.1349 0.2752 0.1587 100 N3 2pz -0.0742 -0.0218 -0.0328 -0.0180 -0.1846 -0.0027 0.1854 0.0687 0.1152 0.0274 101 N3 2pz 0.0547 0.0128 -0.0077 0.0811 0.0604 -0.0183 -0.0525 0.2564 -0.0206 -0.0446 102 N45 1s 0.0107 -0.0030 0.0092 0.0279 -0.0013 0.0170 -0.0024 0.0063 0.0614 -0.0408 103 N45 2px 0.0415 -0.0094 0.3142 -0.1253 0.0800 0.0121 0.3713 -0.1596 0.1182 -0.2138 104 N45 2px -0.0419 0.0528 0.0300 0.2819 0.4028 0.0483 0.3843 -0.1697 -0.1999 0.0054 105 N45 2py -0.2510 0.1524 -0.2266 -0.0520 0.1791 0.0113 -0.2325 0.3778 0.2355 -0.3060 106 N45 2py 0.1849 -0.0169 0.3684 0.3001 -0.1749 0.2188 -0.0275 0.4966 -0.0032 -0.2399 107 N45 2pz -0.1910 0.1339 0.0630 -0.0131 0.3505 0.0443 0.1131 0.3555 0.2630 -0.3635 108 N45 2pz -0.0253 0.0788 0.0396 0.2434 -0.2712 0.1848 -0.1640 0.3889 0.4197 -0.8848 109 N6 1s -0.0097 0.0018 -0.0068 0.0160 0.0022 0.0069 -0.0037 -0.0014 0.0205 -0.0052 110 N6 2px 0.0244 -0.0321 -0.0931 0.1426 0.0923 0.0005 0.0267 0.1710 -0.0608 0.1568 111 N6 2px 0.0998 -0.0149 0.2596 -0.1667 0.1627 -0.1025 0.2199 0.1681 0.1279 0.0814 112 N6 2pz -0.0697 0.0505 -0.0081 -0.1369 -0.2389 0.0297 -0.1596 -0.2524 0.0424 -0.1747 113 N6 2pz -0.0075 -0.0210 0.0471 0.1293 0.1191 0.0138 0.0657 -0.1556 0.0380 -0.2910 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0025 -0.0338 0.0278 0.0360 0.0047 0.0101 0.0443 -0.0245 0.0073 -0.0054 2 FE1 1s -0.0166 -0.2142 0.1761 0.2305 0.0330 0.0699 0.3256 -0.2196 0.0374 0.0596 3 FE1 1s 0.0088 0.4199 -0.3459 -0.4193 -0.0394 -0.1195 -0.5307 0.3364 -0.1376 -0.0882 4 FE1 1s -0.3426 0.1198 -0.1602 0.1783 -0.2151 -0.3118 0.3732 -1.4285 1.1955 -0.4225 5 FE1 1s -0.1052 -0.9790 1.0841 1.4385 -2.3056 1.6004 -5.6882 15.8525 1.3615 -0.4226 6 FE1 1s -0.0193 -0.0463 -0.0243 0.0110 -0.1377 0.0902 -0.1012 0.7426 0.8201 0.5205 7 FE1 2px 0.0063 -0.0015 0.0048 -0.0084 0.0067 0.0004 -0.0020 0.0033 -0.0021 0.0003 8 FE1 2px -0.1208 0.0093 -0.1300 0.1618 -0.0452 0.0059 0.0162 -0.0100 0.0096 -0.0001 9 FE1 2px 0.2394 -0.0188 0.3140 -0.3745 0.0945 -0.0104 -0.0500 0.0208 -0.0272 0.0005 10 FE1 2px -1.0368 0.5594 -1.4145 2.0802 -0.4820 0.4363 0.2715 -0.1676 0.2379 0.1331 11 FE1 2px -0.5171 0.0783 -0.4102 0.4955 -0.0749 0.5717 -0.0996 -0.1697 0.1222 -0.0216 12 FE1 2pz 0.0002 -0.0018 0.0013 0.0009 -0.0047 0.0006 -0.0059 0.0203 0.0328 -0.0578 13 FE1 2pz -0.0111 0.0829 -0.0677 -0.0568 0.0338 -0.0110 0.0108 -0.0805 -0.0959 0.0359 14 FE1 2pz 0.0288 -0.2236 0.1857 0.1632 -0.0740 0.0395 0.0113 0.2072 0.2745 -0.1275 15 FE1 2pz -0.1064 0.9862 -0.6952 -0.6201 0.5656 0.0257 -0.0827 -1.1270 -3.3061 0.5967 16 FE1 2pz -0.0125 0.4068 -0.3396 -0.4207 0.5055 -0.5093 0.7091 -3.8442 -1.3498 -1.3387 17 FE1 3d0 -0.0019 -0.0046 0.0045 0.0053 0.0023 0.0249 0.0694 -0.0017 0.0294 -0.0006 18 FE1 3d0 -0.0023 0.0375 -0.0633 -0.0338 -0.0383 -0.1530 -0.4230 0.0388 -0.1002 0.0297 19 FE1 3d0 0.1940 -0.5650 0.5953 0.0799 0.0843 0.8587 3.4881 -0.6742 3.3013 -0.5583 20 FE1 3d1+ 0.0273 0.0039 0.0021 -0.0076 -0.0343 -0.0213 0.0103 -0.0064 -0.0062 -0.0006 21 FE1 3d1+ -0.1598 -0.0289 0.0113 -0.0165 0.2232 0.0792 -0.0222 0.0409 0.0306 0.0186 22 FE1 3d1+ 0.5646 -0.6128 1.4439 -1.5890 -1.9085 -0.3931 -0.2257 -0.3978 -0.2909 0.1722 23 FE1 3d2+ -0.0194 0.0011 0.0324 -0.0125 -0.0654 -0.0322 0.0154 -0.0047 -0.0077 0.0025 24 FE1 3d2+ 0.1111 0.0035 -0.1745 0.0873 0.3691 0.1997 -0.1136 0.0251 0.0450 -0.0315 25 FE1 3d2+ -0.1022 -0.0449 -0.0112 0.3019 -2.5012 -1.1387 0.8737 -0.2648 -0.2374 0.2671 26 FE1 4f0 0.0041 -0.0363 0.0342 0.0352 0.0031 -0.0066 -0.0154 -0.0120 -0.0186 -0.0149 27 FE1 4f1+ -0.0199 0.0054 -0.0356 0.0397 0.0083 0.0004 0.0124 0.0034 0.0035 0.0058 28 FE1 4f2+ -0.0079 0.0061 0.0602 -0.0523 0.0027 0.0049 -0.0168 -0.0019 -0.0046 -0.0004 29 FE1 4f3+ 0.0101 -0.0509 0.0438 0.0392 -0.0007 0.0096 0.0200 0.0169 0.0189 -0.0023 30 FE2 1s -0.0026 -0.0272 0.0428 0.0390 -0.0031 0.0181 0.0024 0.0422 -0.0183 -0.0082 31 FE2 1s -0.0161 -0.1728 0.2740 0.2507 -0.0287 0.1252 0.0048 0.3936 -0.1546 0.0504 32 FE2 1s 0.0209 0.3181 -0.4912 -0.4553 0.0162 -0.2157 -0.0540 -0.6160 0.3210 -0.0651 33 FE2 1s -0.3681 0.4490 -0.1140 0.1354 -0.3855 -0.1987 -1.6904 1.2201 -1.4112 -0.1825 34 FE2 1s 0.5236 -0.0407 -0.1514 -0.8044 2.6466 -1.2821 6.4111 -15.9560 -1.1135 -1.0992 35 FE2 1s 0.0115 0.0691 -0.0004 -0.0200 0.1553 -0.0943 0.1195 -0.6584 -0.8735 0.2366 36 FE2 2px -0.0065 0.0074 0.0027 0.0069 -0.0054 0.0094 -0.0008 -0.0033 0.0019 -0.0008 37 FE2 2px 0.0878 -0.1678 -0.0455 -0.1122 0.0506 -0.0580 0.0022 0.0080 -0.0045 -0.0009 38 FE2 2px -0.1598 0.3728 0.1050 0.2475 -0.1181 0.1255 -0.0049 -0.0226 0.0147 0.0032 39 FE2 2px 0.7278 -1.5917 -0.0141 -1.4853 0.6478 -0.3770 -0.2036 0.1275 -0.1273 -0.0284 40 FE2 2px 0.6311 -0.4822 -0.1394 -0.3836 0.4986 0.1285 -0.2005 0.0496 0.0167 -0.0478 41 FE2 2pz 0.0002 -0.0004 -0.0019 -0.0017 -0.0036 -0.0003 -0.0087 0.0305 0.0338 0.0669 42 FE2 2pz 0.0097 -0.0564 0.0784 0.0654 0.0402 0.0140 0.0675 -0.0874 -0.0848 -0.0390 43 FE2 2pz -0.0236 0.1598 -0.2183 -0.1874 -0.0998 -0.0522 -0.1868 0.2079 0.2516 0.1535 44 FE2 2pz -0.0399 -0.3552 0.7505 0.7706 0.5914 0.1353 0.2853 -1.5185 -2.9309 -0.9445 45 FE2 2pz 0.1214 -0.0906 0.1930 0.0498 0.7578 -0.1553 1.6730 -3.4364 -1.6373 1.0022 46 FE2 3d0 -0.0013 -0.0052 0.0085 0.0072 -0.0065 0.0183 0.0116 0.0369 -0.0408 -0.0069 47 FE2 3d0 -0.0078 0.0811 -0.0552 -0.0453 0.0567 -0.1244 -0.0845 -0.2507 0.1826 0.0469 48 FE2 3d0 0.0124 -0.6759 0.5990 0.6478 -0.1440 1.2804 0.3002 2.2490 -4.0075 -0.5925 49 FE2 3d1+ 0.0515 -0.0400 -0.0133 -0.0280 -0.0148 0.0080 -0.0083 -0.0105 -0.0002 0.0036 50 FE2 3d1+ -0.2685 0.1696 0.0907 0.0799 0.1021 -0.0442 0.0239 0.0473 0.0027 -0.0215 51 FE2 3d1+ 0.6107 -1.9308 -0.3163 -1.2157 -0.8767 0.7024 -0.4549 -0.4708 -0.0019 0.0866 52 FE2 3d2+ 0.0269 0.0090 0.0152 -0.0125 0.0221 -0.0646 0.0249 0.0247 -0.0092 -0.0043 53 FE2 3d2+ -0.1239 -0.0816 -0.0708 0.0385 -0.1315 0.3804 -0.1521 -0.1433 0.0529 0.0210 54 FE2 3d2+ -0.1234 0.2573 0.2477 -0.3136 1.3381 -2.1893 0.8531 0.8569 -0.2832 -0.1680 55 FE2 4f0 -0.0013 0.0332 -0.0319 -0.0287 -0.0040 0.0035 -0.0047 0.0060 -0.0278 0.0114 56 FE2 4f1+ -0.0065 -0.0326 -0.0083 -0.0192 -0.0012 -0.0071 -0.0001 0.0006 -0.0014 0.0021 57 FE2 4f2+ -0.0223 -0.0527 -0.0172 -0.0164 0.0141 -0.0049 0.0032 0.0009 0.0008 -0.0034 58 FE2 4f3+ 0.0029 -0.0403 0.0455 0.0405 0.0128 0.0143 0.0305 -0.0039 -0.0156 -0.0059 59 H1 1s -0.1266 0.0557 -0.1365 -0.0441 -0.0895 -0.4214 -0.0593 -0.0347 -0.0048 0.0292 60 H1 1s 0.3486 -0.2534 -0.2872 -0.0108 0.3041 0.1769 -0.1343 -0.0503 0.0792 0.3353 61 H23 1s 0.0937 0.2643 -0.1483 -0.1464 0.1063 0.0209 -0.6275 -0.2240 0.1316 -0.0635 62 H23 1s -0.0749 0.0595 0.3394 -0.1357 -0.0065 -0.2551 0.1916 0.0515 -0.1025 1.1140 63 O1 1s 0.0277 0.9642 0.2528 -0.7534 -0.1828 0.4083 -0.2213 -0.0209 -0.0167 -0.1145 64 O1 1s 0.0262 2.2856 0.7000 -1.7371 -0.4357 0.7991 -0.7171 -0.1361 -0.0365 -0.2356 65 O1 2px 0.0125 0.0781 -0.1230 -0.1025 -0.0174 -0.1283 -0.0656 -0.0192 -0.0050 0.0381 66 O1 2px -0.0480 -0.5586 0.5248 0.6606 0.1077 0.6437 0.4292 0.1173 0.0198 -0.2519 67 O1 2px -0.2713 0.4966 0.3564 -0.1966 -0.3107 0.3021 -0.0105 0.0282 -0.1214 -0.6789 68 O1 2pz 0.2529 0.0643 -0.1163 0.0771 -0.0147 -0.0527 0.0188 -0.0381 0.0591 0.0140 69 O1 2pz -0.7199 -0.3204 0.4943 -0.4966 0.1306 0.1589 -0.0954 0.1837 -0.2799 -0.0651 70 O1 2pz 2.1444 0.1219 -0.4003 -0.8186 2.3957 -1.3763 1.7709 -2.6813 2.3484 -0.1279 71 O1 3d0 0.0238 -0.0724 0.0592 0.0487 0.0416 0.0571 0.0005 0.0097 0.0074 0.0020 72 O1 3d1+ -0.0834 0.0357 -0.0437 0.0876 -0.0468 0.0295 0.0112 0.0265 0.0576 0.0030 73 O1 3d2+ 0.0291 -0.0269 -0.0248 -0.0097 0.0459 0.0980 -0.0083 0.0119 0.0058 0.0269 74 O23 1s -0.2806 0.4664 -1.7587 -0.7119 -0.1774 -0.2208 0.3678 0.1929 -0.0664 -0.2676 75 O23 1s -0.5917 1.0134 -4.1294 -1.5464 -0.3116 -0.7252 0.4749 0.2709 -0.0731 -0.6224 76 O23 2px -0.0317 -0.1425 0.0098 0.1296 0.0183 -0.0262 0.1505 0.0632 -0.0118 -0.0534 77 O23 2px 0.0654 0.7990 -0.2194 -0.6656 -0.1524 -0.1740 -0.6858 -0.2670 0.0339 0.3260 78 O23 2px -0.1876 0.8844 1.4440 -0.2252 -0.9736 -2.7457 1.1377 0.5029 -0.4604 0.8602 79 O23 2py 0.0429 -0.1643 0.2066 0.1495 -0.0150 0.0592 0.1690 0.0351 -0.0189 -0.0293 80 O23 2py -0.1812 0.8685 -1.3429 -0.8178 0.1545 -0.2426 -1.0390 -0.2656 0.1214 0.3027 81 O23 2py 0.2582 -0.5398 0.0259 0.2115 0.8714 1.5059 -1.1009 -0.4973 0.3718 1.6703 82 O23 2pz -0.2156 -0.0803 0.0144 -0.1741 -0.0232 -0.0191 -0.0438 -0.1177 0.0989 0.0293 83 O23 2pz 0.6059 0.4568 -0.1443 0.7874 0.0478 0.1173 0.2028 0.4808 -0.4528 -0.1224 84 O23 2pz -1.6581 -0.0351 -0.3175 -0.6197 -1.3940 -0.0318 3.1460 -7.5675 4.9100 0.4784 85 O23 3d2- -0.0022 0.1200 0.1610 -0.0545 -0.0754 -0.1019 0.0830 0.0445 -0.0405 0.0595 86 O23 3d1- -0.0816 0.1103 -0.0396 0.1118 0.0938 -0.0267 0.0010 -0.0450 -0.0826 -0.0128 87 O23 3d0 0.0320 -0.1295 0.1353 0.1154 0.0026 -0.0328 0.0547 0.0274 -0.0063 0.0188 88 O23 3d1+ -0.0055 -0.0713 0.0138 -0.0512 -0.1729 0.0623 -0.0189 -0.1030 -0.0545 0.0144 89 O23 3d2+ 0.0266 0.1802 0.2389 -0.0772 -0.0591 -0.0816 -0.0162 -0.0044 -0.0173 -0.0270 90 N12 1s 0.0306 -0.0494 0.0576 -0.0170 -0.0180 0.0257 -0.0632 0.1753 0.1293 -0.6840 91 N12 2px -0.1612 0.0914 0.3717 -0.4988 0.3921 0.3004 -0.0523 0.0388 0.0383 0.0017 92 N12 2px -0.4897 0.1553 0.0238 -0.0241 1.0703 0.6488 0.3380 -0.2119 0.3391 -0.1069 93 N12 2py 0.1287 0.0564 -0.1236 -0.0583 -0.3176 0.0271 0.2746 0.0245 0.0413 -0.1020 94 N12 2py 0.1889 -0.0900 -0.0157 0.0254 -0.8764 -0.1783 1.2320 -0.6554 0.2619 0.1956 95 N12 2pz -0.0023 -0.1094 -0.0402 0.3053 0.0793 -0.1885 -0.4890 0.0895 -0.1717 -0.1978 96 N12 2pz -0.1005 0.1126 -0.4862 0.4650 0.5125 -0.4664 -0.7239 -0.4535 -0.4825 0.7387 97 N3 1s -0.0186 0.0071 -0.0252 0.0556 0.0086 -0.0061 0.0045 0.0818 0.0578 -0.2946 98 N3 2px -0.0937 -0.1577 0.1405 0.0908 -0.2645 -0.0425 -0.2283 0.0479 0.0477 -0.1742 99 N3 2px -0.1081 -0.0804 -0.0233 0.1362 -0.4576 -0.1840 -0.4028 0.2109 -0.1888 0.3211 100 N3 2pz -0.0657 -0.0456 -0.0077 0.0963 -0.0936 -0.0567 -0.0590 0.1118 0.0126 -0.1981 101 N3 2pz 0.0459 -0.1349 0.2812 -0.3302 -0.4143 -0.1065 -0.5375 -0.5118 -0.3434 0.5798 102 N45 1s -0.0172 0.0128 0.0276 0.0479 0.0330 0.0355 0.0662 -0.2178 -0.0889 -0.4889 103 N45 2px 0.4742 0.3881 -0.0424 0.1941 -0.2734 0.4241 -0.0996 -0.0794 -0.0529 0.0113 104 N45 2px 0.6969 -0.2919 -0.1304 -0.0175 -0.5835 0.9069 -0.3597 0.3295 -0.2879 0.0299 105 N45 2py -0.2096 0.0865 -0.1614 -0.1682 0.1466 -0.1231 0.0816 0.1699 -0.0530 -0.0757 106 N45 2py -0.3294 0.0665 0.0927 -0.0174 0.3888 -0.4628 0.2086 1.2511 -0.7611 0.0496 107 N45 2pz 0.1059 0.2516 -0.2036 -0.0761 -0.0221 0.0796 0.0086 0.3955 -0.2486 0.1195 108 N45 2pz 0.0514 0.3587 -0.0151 0.1775 0.2522 0.2753 0.4725 -0.0826 -0.6785 -0.6480 109 N6 1s 0.0272 -0.0471 0.0051 -0.0227 0.0189 -0.0356 0.0391 -0.1073 -0.0426 -0.2393 110 N6 2px 0.0477 0.2103 0.1455 0.2315 0.1181 -0.0195 -0.0283 -0.0149 0.0713 0.0107 111 N6 2px 0.0929 0.0678 0.0041 -0.0827 0.3388 -0.4889 0.1590 -0.4424 0.3100 -0.0290 112 N6 2pz -0.1092 -0.1938 -0.1377 -0.2237 -0.1683 0.1295 -0.0231 0.1038 -0.1444 0.0868 113 N6 2pz 0.0037 -0.5786 -0.1412 -0.3413 -0.3371 0.2877 0.1688 -0.1443 -0.3523 -0.3230 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 0.0012 0.0073 -0.0043 0.0123 -0.0010 0.0060 0.0013 0.0046 -0.0139 2 FE1 1s -0.0426 -0.0162 -0.1266 0.0835 -0.0077 0.0064 -0.0309 -0.0129 -0.0334 0.0522 3 FE1 1s 0.0816 0.0294 0.2411 -0.1614 0.0057 -0.0027 0.0786 0.0335 0.0770 -0.1304 4 FE1 1s -0.2544 0.0233 -0.4147 0.2793 0.7291 -0.1480 -0.6464 -0.1314 -0.8527 0.5466 5 FE1 1s 1.2187 0.1129 5.3674 -2.9934 -0.8202 -2.4606 -0.6657 -1.3047 4.6177 -1.7453 6 FE1 1s -0.0302 -0.1161 0.0178 0.0889 -0.4986 -0.1531 -0.0372 -0.1807 0.2894 0.0812 7 FE1 2px 0.0215 0.0072 0.0060 0.0336 0.0077 -0.0442 0.0297 -0.0348 -0.0081 -0.0926 8 FE1 2px 0.0030 -0.0044 -0.0037 -0.0106 0.0017 -0.0038 0.0045 -0.0039 -0.0004 -0.0221 9 FE1 2px 0.0083 0.0147 0.0185 0.0701 0.0036 -0.0431 0.0335 -0.0374 -0.0143 -0.0634 10 FE1 2px 0.2527 -0.2479 -0.2228 -0.6235 0.0786 -0.1327 -0.0852 0.2173 0.1085 0.3583 11 FE1 2px -0.5600 0.1468 0.1004 0.1149 -0.0958 0.2853 -0.1253 0.2219 -0.1159 0.0894 12 FE1 2pz 0.0039 0.0029 0.0304 -0.0178 0.0645 -0.0106 -0.0023 -0.0115 0.0495 -0.0053 13 FE1 2pz -0.0001 0.0060 0.0056 -0.0035 0.0014 0.0088 0.0113 0.0005 0.0129 -0.0045 14 FE1 2pz 0.0052 -0.0156 0.0137 -0.0091 0.0714 -0.0433 -0.0428 -0.0176 0.0272 0.0064 15 FE1 2pz -0.0933 0.2681 -0.1266 0.1656 -0.7076 0.3948 0.4818 0.0518 0.1993 0.1174 16 FE1 2pz 0.0286 0.2548 -0.4985 0.0727 1.1150 0.7883 0.6109 0.6189 -0.7001 -0.1825 17 FE1 3d0 0.0008 0.0015 0.0072 -0.0076 0.0034 0.0024 -0.0025 0.0027 -0.0065 -0.0007 18 FE1 3d0 0.0015 -0.0045 -0.0285 0.0385 -0.0108 -0.0462 -0.0116 -0.0306 0.0636 0.0189 19 FE1 3d0 -0.2879 -0.3341 -0.4702 0.0097 0.0468 1.3478 0.7648 0.7115 -1.7451 -0.4064 20 FE1 3d1+ -0.0230 0.0017 0.0024 0.0051 -0.0017 0.0009 0.0032 0.0037 -0.0008 0.0063 21 FE1 3d1+ 0.1588 -0.0198 -0.0091 -0.0193 0.0179 -0.0174 -0.0443 -0.0570 0.0138 -0.0782 22 FE1 3d1+ -0.4449 -0.3115 0.1760 0.3781 -0.0809 -0.3991 0.0498 0.9601 -0.0171 -0.4290 23 FE1 3d2+ 0.0180 0.0039 -0.0045 0.0058 -0.0004 -0.0084 0.0017 -0.0008 0.0004 -0.0066 24 FE1 3d2+ -0.1225 0.0023 0.0239 -0.0248 -0.0005 0.0590 0.0261 -0.0237 -0.0137 0.0718 25 FE1 3d2+ 0.3878 -0.2455 -0.1558 -0.2326 -0.1438 -0.0298 -0.6330 1.3756 0.1872 -0.1343 26 FE1 4f0 0.0015 0.0014 0.0039 -0.0017 0.0103 -0.0068 -0.0049 -0.0018 0.0042 -0.0014 27 FE1 4f1+ 0.0131 -0.0155 -0.0025 -0.0166 0.0012 -0.0018 -0.0052 0.0094 0.0010 -0.0075 28 FE1 4f2+ -0.0055 -0.0078 0.0051 0.0057 -0.0001 -0.0010 0.0082 0.0040 -0.0024 0.0027 29 FE1 4f3+ -0.0004 -0.0033 0.0002 -0.0012 -0.0023 0.0020 0.0024 0.0029 -0.0039 -0.0036 30 FE2 1s 0.0013 0.0020 0.0005 -0.0019 0.0215 0.0041 0.0069 0.0064 0.0005 -0.0011 31 FE2 1s 0.0028 0.0058 0.0782 -0.0428 -0.0551 -0.0451 -0.0468 -0.0239 0.0007 0.0000 32 FE2 1s -0.0066 -0.0140 -0.1548 0.0852 0.1003 0.0998 0.1094 0.0535 0.0088 -0.0053 33 FE2 1s 0.1270 0.1615 0.7073 -0.3233 0.4044 -0.9746 -0.9513 -0.4756 0.6738 0.1395 34 FE2 1s -0.9357 0.0709 -4.6138 2.2955 2.6937 2.6893 0.9382 1.6477 -4.1757 0.9506 35 FE2 1s -0.0597 0.0697 -0.2976 0.1376 -0.1368 0.1668 0.0280 0.1182 -0.4416 0.1269 36 FE2 2px 0.0257 0.0175 -0.0063 0.0153 0.0028 -0.0279 0.0297 0.0144 0.0111 0.0310 37 FE2 2px -0.0044 -0.0095 0.0081 0.0085 0.0024 -0.0005 0.0061 0.0025 0.0041 0.0109 38 FE2 2px 0.0395 0.0370 -0.0297 -0.0104 -0.0023 -0.0355 0.0235 0.0132 0.0024 0.0129 39 FE2 2px -0.1947 -0.3043 0.2811 0.2256 0.0536 0.0437 0.1783 -0.1134 -0.0749 0.0111 40 FE2 2px -0.0536 0.2046 -0.1764 -0.1860 -0.0084 -0.0676 -0.0063 -0.2645 0.1313 -0.1059 41 FE2 2pz -0.0038 -0.0075 -0.0181 0.0200 -0.0818 -0.0062 0.0026 -0.0229 0.0532 0.0191 42 FE2 2pz -0.0002 0.0041 0.0044 -0.0022 -0.0123 -0.0088 -0.0083 -0.0059 0.0061 0.0097 43 FE2 2pz -0.0029 -0.0186 -0.0321 0.0292 -0.0652 0.0185 0.0313 -0.0120 0.0613 -0.0040 44 FE2 2pz 0.0680 0.2654 0.2705 -0.1778 0.6855 -0.3372 -0.3439 -0.0159 0.0531 0.0634 45 FE2 2pz -0.3502 0.0642 -1.3295 0.7637 -0.2043 0.3280 -0.3124 0.1897 -1.5293 0.6711 46 FE2 3d0 -0.0012 0.0008 -0.0048 0.0018 0.0087 -0.0005 0.0001 -0.0009 0.0069 0.0000 47 FE2 3d0 0.0040 -0.0005 0.0141 -0.0048 -0.0386 0.0043 -0.0019 0.0072 -0.0822 0.0138 48 FE2 3d0 0.1940 0.2523 0.6751 -0.3477 -0.0884 -0.2381 0.1957 -0.2404 2.4885 -0.5026 49 FE2 3d1+ 0.0113 -0.0073 0.0100 0.0178 -0.0009 0.0044 -0.0054 0.0076 0.0035 -0.0011 50 FE2 3d1+ -0.0850 0.0302 -0.0507 -0.1002 0.0055 -0.0071 0.0301 -0.0717 -0.0210 0.0151 51 FE2 3d1+ -0.0353 0.2066 0.1874 0.7621 -0.0980 -0.3906 0.0438 0.9012 -0.0539 -0.4240 52 FE2 3d2+ 0.0114 0.0024 0.0084 0.0113 0.0019 0.0046 -0.0014 0.0006 0.0034 0.0043 53 FE2 3d2+ -0.0759 0.0004 -0.0507 -0.0567 -0.0115 -0.0431 0.0217 0.0144 -0.0227 -0.0319 54 FE2 3d2+ 0.1759 -0.3531 0.3468 -0.0675 0.1178 0.8953 -0.4833 -1.0259 0.1504 0.3006 55 FE2 4f0 0.0006 0.0003 0.0001 -0.0011 -0.0051 -0.0004 0.0006 -0.0012 0.0021 0.0002 56 FE2 4f1+ 0.0001 -0.0165 0.0080 0.0008 0.0005 0.0088 -0.0007 -0.0073 0.0005 0.0036 57 FE2 4f2+ -0.0057 0.0114 0.0022 0.0096 -0.0021 0.0007 -0.0041 0.0074 0.0007 -0.0011 58 FE2 4f3+ -0.0004 0.0009 -0.0018 0.0007 -0.0024 0.0034 0.0044 0.0009 0.0074 -0.0017 59 H1 1s 0.3641 -0.1743 0.0979 0.0144 0.2160 -0.2458 0.1625 -0.0565 -0.0437 0.1167 60 H1 1s -1.4550 0.7600 -0.4634 0.0365 -1.1331 1.2948 -0.9989 0.2830 0.2311 -0.6996 61 H23 1s -0.3301 0.2156 0.0460 -0.1111 0.2432 0.0042 -0.4958 -0.0129 0.0526 -0.1272 62 H23 1s 1.3633 -0.9087 -0.3627 0.5913 -1.3060 -0.2089 2.6910 0.0107 -0.4453 0.8657 63 O1 1s -0.0213 -0.0030 0.0158 0.0093 0.0154 -0.0581 0.3018 -0.0096 0.0435 -0.1110 64 O1 1s 0.1187 -0.1273 0.0935 0.0350 0.1924 -0.3958 0.9715 -0.1082 0.0281 -0.2084 65 O1 2px 0.0374 -0.0196 0.0058 0.0112 -0.0085 0.0144 0.0058 0.0044 0.0094 -0.0145 66 O1 2px -0.0873 0.0178 0.0124 -0.0754 0.1571 -0.1579 0.0312 -0.0398 -0.0699 0.1521 67 O1 2px 1.5857 -0.8893 0.5467 -0.0604 1.2558 -1.4027 1.4807 -0.2717 -0.1658 0.5627 68 O1 2pz 0.0165 -0.0040 -0.0252 -0.0040 0.0035 -0.0071 -0.0003 0.0271 0.0168 0.0277 69 O1 2pz -0.0776 0.0142 0.1780 0.0319 -0.0283 0.0448 0.0227 -0.1608 -0.1712 -0.2211 70 O1 2pz -0.1741 -0.2533 -1.0763 0.6076 0.4361 1.0275 0.3732 -0.1956 -1.2244 1.0438 71 O1 3d0 0.0217 0.0277 -0.0045 0.0298 -0.0013 -0.0266 0.0247 -0.0092 -0.0051 -0.0020 72 O1 3d1+ -0.0105 -0.0014 0.0004 0.0012 -0.0043 0.0100 -0.0071 -0.0043 0.0056 0.0047 73 O1 3d2+ 0.0097 0.0167 -0.0077 0.0172 -0.0242 0.0015 0.0052 0.0000 0.0016 -0.0024 74 O23 1s 0.0296 0.0205 0.0780 -0.1108 -0.0082 0.3720 0.0160 0.1351 0.2274 -0.1119 75 O23 1s -0.0751 0.1884 0.2360 -0.3444 0.1468 0.9730 -0.4506 0.3633 0.6147 -0.3639 76 O23 2px -0.0136 0.0392 0.0035 0.0075 0.0083 0.0079 -0.0275 -0.0011 -0.0008 0.0079 77 O23 2px 0.0792 -0.2510 -0.0207 -0.0511 -0.1215 0.0082 0.2301 0.0251 -0.0038 0.0044 78 O23 2px 1.2680 -0.6601 -0.1472 0.4123 -0.6306 -0.1205 0.9798 0.0659 -0.2359 0.8711 79 O23 2py 0.0430 -0.0549 0.0118 -0.0021 0.0166 -0.0204 -0.0316 -0.0041 -0.0104 -0.0067 80 O23 2py -0.1016 0.2020 -0.0878 0.0639 -0.2171 0.0870 0.3746 0.0149 0.0173 0.1229 81 O23 2py 0.9413 -0.8198 -0.4988 0.6648 -1.2405 -0.7990 2.4934 -0.2706 -0.8201 0.8563 82 O23 2pz -0.0238 -0.0074 -0.0333 0.0443 0.0058 -0.0037 -0.0068 -0.0307 0.0102 -0.0162 83 O23 2pz 0.1240 0.0455 0.2062 -0.3055 -0.0575 0.0327 0.0319 0.2309 -0.1518 0.1059 84 O23 2pz -0.7919 -0.4187 -2.7413 1.4205 0.4748 1.1165 0.2975 1.3241 -3.0996 -0.1078 85 O23 3d2- -0.0017 -0.0442 -0.0097 -0.0032 -0.0414 0.0075 0.0231 -0.0002 -0.0020 0.0067 86 O23 3d1- -0.0115 0.0059 0.0087 -0.0052 0.0044 0.0350 -0.0018 -0.0298 -0.0186 0.0158 87 O23 3d0 -0.0263 -0.0335 -0.0035 -0.0234 -0.0089 0.0217 -0.0327 0.0063 0.0035 0.0023 88 O23 3d1+ -0.0014 0.0069 -0.0140 0.0098 -0.0064 -0.0288 -0.0054 0.0626 -0.0044 -0.0207 89 O23 3d2+ 0.0216 -0.0304 0.0144 -0.0066 0.0298 -0.0113 0.0017 -0.0012 0.0016 -0.0070 90 N12 1s 0.6223 -0.1628 -0.9273 0.1902 -0.1766 0.0522 -0.4332 -0.0911 -0.0247 0.0816 91 N12 2px 0.0330 -0.2327 -0.0003 -0.1627 0.0276 0.0246 -0.1900 0.4499 0.1856 0.5324 92 N12 2px -0.0619 0.4685 -0.2103 0.2953 -0.0625 0.2174 0.4827 -1.3247 -0.6531 -1.1709 93 N12 2py 0.0191 0.2736 -0.1445 0.2242 0.0291 -0.1350 -0.0913 -0.4461 0.0727 0.0835 94 N12 2py 0.0744 -0.6196 -0.1045 -0.3200 -0.1858 0.4762 0.2208 1.4283 -0.4940 -0.1878 95 N12 2pz 0.0907 -0.2339 -0.0872 -0.1085 -0.1775 0.2416 0.1953 0.2660 -0.2283 -0.4479 96 N12 2pz 0.0123 0.4114 -0.2542 0.4207 0.2234 -0.8370 -0.7714 -0.9816 0.7821 1.3913 97 N3 1s -0.6651 -0.4990 -0.0734 0.3677 0.0598 -0.3291 0.0880 0.0428 0.0116 0.0290 98 N3 2px -0.1066 0.2260 0.0528 0.0228 -0.0492 0.2954 0.1825 -0.0152 -0.0972 0.3038 99 N3 2px 0.3782 -0.3817 0.0079 -0.1843 0.1573 -0.8242 -0.5404 0.0953 0.4660 -0.6727 100 N3 2pz -0.1412 0.0107 0.0298 0.0643 -0.0103 0.1037 0.1422 -0.0098 -0.0365 0.1312 101 N3 2pz -0.0506 -0.1067 -0.1920 0.1942 -0.0726 -0.5003 -0.4583 0.0870 0.1774 -0.1635 102 N45 1s 0.3296 -0.0349 0.9059 0.3740 -0.6846 -0.2014 -0.4161 0.0211 -0.1063 0.0150 103 N45 2px 0.0031 -0.3086 0.0983 -0.1792 0.0115 0.1798 -0.1713 -0.3761 -0.2319 -0.0016 104 N45 2px -0.0107 0.6043 -0.0124 0.4682 -0.1857 -0.6115 0.3806 1.1424 0.7545 -0.1360 105 N45 2py 0.0138 0.3418 0.0458 0.1676 -0.0761 -0.2903 -0.0801 0.3016 -0.2844 0.0192 106 N45 2py 0.1153 -0.6403 0.2930 -0.3875 -0.0192 0.6667 0.0386 -1.0189 1.1157 -0.0332 107 N45 2pz -0.0673 0.2352 -0.1286 -0.0298 0.2138 -0.2095 -0.1572 0.1207 -0.5380 0.0422 108 N45 2pz 0.1124 -0.3066 0.0987 -0.1401 -0.0802 0.5953 0.5640 -0.3683 1.8865 -0.2328 109 N6 1s -0.2277 0.0595 -0.1148 -0.7544 -0.3558 -0.3974 0.0976 -0.1808 -0.0592 0.0764 110 N6 2px 0.0172 0.1305 -0.0405 0.1315 0.0165 0.0161 0.0446 0.0797 0.1241 -0.1026 111 N6 2px 0.0027 -0.2870 0.0603 -0.0320 0.1046 0.1579 -0.1418 -0.1466 -0.5389 0.3002 112 N6 2pz 0.0327 -0.2099 0.0928 0.0119 0.1366 0.0927 -0.1296 -0.0998 -0.2085 0.1222 113 N6 2pz -0.0146 0.3400 -0.0964 0.1789 -0.1131 -0.1269 0.3812 0.4076 0.7882 -0.4323 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0086 -0.0549 0.0030 -0.0083 -0.0029 -0.0087 0.0213 0.0231 0.5821 -1.6097 2 FE1 1s 0.0097 0.0474 0.0024 -0.0305 0.0198 -0.0247 0.0196 0.0201 0.5878 -1.6776 3 FE1 1s -0.0307 -0.1674 -0.0022 0.0557 -0.0405 0.0332 -0.0097 -0.0088 -0.3564 1.0899 4 FE1 1s 0.3888 1.4936 0.0039 -0.2119 0.1395 -0.0504 -0.0059 -0.1224 0.3022 -1.0635 5 FE1 1s -0.0756 -0.2364 0.2635 -1.5677 -0.1746 -0.1733 -0.3598 1.3555 0.0942 -0.1017 6 FE1 1s -0.0075 0.0354 0.0422 -0.1479 -0.0718 0.0751 -0.1045 0.0951 0.0188 -0.3414 7 FE1 2px -0.0210 -0.0109 0.4224 0.0626 0.8950 0.7180 -0.1923 0.0966 0.0018 -0.0020 8 FE1 2px -0.0121 -0.0053 0.2859 0.0427 0.6169 0.4958 -0.1374 0.0769 0.0013 -0.0017 9 FE1 2px 0.0084 0.0022 -0.1615 -0.0246 -0.3707 -0.2999 0.0866 -0.0687 -0.0007 0.0015 10 FE1 2px -0.0174 -0.1225 -0.1524 -0.0107 0.2708 0.2346 -0.7454 0.3068 -0.0037 0.0018 11 FE1 2px 0.0888 0.3252 0.5432 0.1530 -0.0634 -0.0077 1.6251 3.1300 -0.0327 0.0600 12 FE1 2pz -0.0026 0.0231 0.0026 0.8250 -0.6178 0.6928 -0.0257 -0.0420 -0.0035 0.0095 13 FE1 2pz -0.0024 0.0054 0.0021 0.5692 -0.4295 0.4825 -0.0187 -0.0327 -0.0072 0.0192 14 FE1 2pz 0.0038 0.0181 -0.0008 -0.3501 0.2635 -0.2974 0.0126 0.0272 0.0141 -0.0493 15 FE1 2pz -0.1339 -0.3248 -0.0534 0.7030 -0.2232 0.2544 -0.0488 -0.0577 0.0455 0.5197 16 FE1 2pz -0.1840 -0.9396 -0.1114 0.4051 0.1893 -0.1960 0.2519 -0.4375 -0.0808 0.5355 17 FE1 3d0 0.0018 0.0025 -0.0006 0.0041 -0.0008 0.0013 -0.0012 -0.0010 0.0031 0.0089 18 FE1 3d0 -0.0190 -0.0480 0.0089 -0.0466 -0.0115 0.0104 0.0079 0.0113 -0.0333 -0.0463 19 FE1 3d0 0.4029 1.1287 -0.0241 -0.0987 0.1830 -0.1231 -0.0388 -0.2542 -0.0098 -0.3526 20 FE1 3d1+ -0.0014 0.0032 -0.0021 0.0000 0.0002 0.0008 0.0049 0.0030 0.0001 -0.0002 21 FE1 3d1+ 0.0180 -0.0365 0.0231 0.0009 0.0008 -0.0037 -0.0156 -0.0227 -0.0010 0.0019 22 FE1 3d1+ -0.4085 0.0910 -0.0071 -0.0011 -0.1144 -0.1044 -0.1275 -0.5753 0.0049 -0.0104 23 FE1 3d2+ -0.0042 -0.0009 -0.0002 0.0000 0.0004 0.0006 0.0004 -0.0037 0.0000 -0.0002 24 FE1 3d2+ 0.0370 0.0158 -0.0095 -0.0019 -0.0025 -0.0029 -0.0081 0.0134 0.0008 0.0005 25 FE1 3d2+ -0.5134 0.0885 0.1987 0.0669 0.0668 0.0861 0.4638 0.7265 -0.0127 0.0022 26 FE1 4f0 -0.0003 0.0002 -0.0009 0.0066 0.0002 -0.0013 0.0007 0.0007 0.0053 0.0004 27 FE1 4f1+ -0.0002 -0.0020 -0.0035 -0.0005 0.0000 -0.0001 -0.0034 -0.0004 -0.0001 0.0002 28 FE1 4f2+ 0.0006 0.0035 0.0019 0.0005 -0.0016 -0.0016 0.0018 0.0041 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0021 0.0002 -0.0021 0.0016 -0.0020 0.0010 0.0002 0.0020 -0.0038 30 FE2 1s -0.0092 -0.0480 -0.0030 0.0147 0.0036 -0.0056 0.0062 0.0190 1.6168 0.5864 31 FE2 1s 0.0147 0.0214 -0.0090 0.0415 0.0191 -0.0234 0.0034 0.0175 1.6718 0.6244 32 FE2 1s -0.0417 -0.0990 0.0143 -0.0705 -0.0298 0.0351 0.0014 -0.0086 -1.0617 -0.4227 33 FE2 1s 0.2115 1.0568 -0.0277 0.1998 0.0153 -0.0343 -0.0619 0.0864 0.9587 0.4390 34 FE2 1s 0.1366 0.4569 -0.3221 1.6274 0.4487 -0.2093 0.4311 -1.2615 -0.5755 0.3439 35 FE2 1s -0.0327 -0.1807 -0.0336 0.1190 -0.0132 0.0374 0.0119 -0.1876 0.0716 0.2876 36 FE2 2px 0.1161 -0.0195 1.1307 0.1221 -0.2443 -0.3815 -0.1257 -0.1657 0.0020 0.0008 37 FE2 2px 0.0383 -0.0066 0.7760 0.0827 -0.1718 -0.2657 -0.0888 -0.1295 0.0017 0.0006 38 FE2 2px 0.0627 -0.0104 -0.4598 -0.0471 0.1104 0.1656 0.0525 0.1075 -0.0014 -0.0004 39 FE2 2px -0.5074 0.1055 0.1973 -0.0002 -0.2571 -0.2916 -0.6515 -0.4333 0.0093 -0.0028 40 FE2 2px -0.1482 0.0113 0.1514 -0.0736 0.3383 0.3092 2.1489 -2.7840 0.0188 -0.0420 41 FE2 2pz -0.0151 -0.0051 -0.1919 0.9181 0.5299 -0.6176 0.0283 -0.0170 0.0041 0.0004 42 FE2 2pz -0.0055 0.0022 -0.1344 0.6385 0.3722 -0.4331 0.0208 -0.0131 0.0159 0.0035 43 FE2 2pz -0.0069 -0.0136 0.0848 -0.4007 -0.2347 0.2717 -0.0145 0.0116 -0.0446 -0.0165 44 FE2 2pz 0.0154 0.1657 -0.1268 0.7700 0.1843 -0.2260 -0.0069 -0.0154 0.3048 0.3609 45 FE2 2pz 0.2161 0.7272 -0.0877 0.3862 0.0070 0.1229 0.1189 -0.5897 0.0893 0.4362 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 -0.0015 0.0014 0.0001 0.0010 -0.0052 -0.0089 47 FE2 3d0 -0.0004 -0.0447 -0.0024 0.0435 -0.0079 0.0128 0.0044 -0.0074 0.0159 0.0600 48 FE2 3d0 -0.1106 0.5987 -0.0503 0.1081 0.0281 -0.1487 -0.1441 0.1337 0.2570 0.2555 49 FE2 3d1+ 0.0055 -0.0010 0.0012 0.0001 0.0022 0.0020 -0.0018 -0.0013 0.0000 0.0000 50 FE2 3d1+ -0.0344 0.0054 -0.0169 -0.0030 -0.0153 -0.0129 0.0046 -0.0085 0.0001 0.0000 51 FE2 3d1+ -0.4708 0.1836 0.1246 0.0075 -0.0667 -0.0598 0.3846 -0.5919 0.0035 -0.0104 52 FE2 3d2+ 0.0034 -0.0007 0.0005 0.0000 -0.0002 -0.0006 -0.0009 0.0018 0.0000 0.0001 53 FE2 3d2+ -0.0196 0.0079 -0.0101 -0.0004 -0.0025 0.0005 0.0030 -0.0095 -0.0001 -0.0004 54 FE2 3d2+ -0.2225 -0.1001 0.1669 -0.0229 0.0683 0.0305 0.4899 -0.6716 0.0066 -0.0058 55 FE2 4f0 -0.0012 -0.0013 0.0008 0.0055 -0.0014 0.0005 -0.0008 -0.0004 -0.0023 0.0048 56 FE2 4f1+ 0.0030 -0.0004 -0.0028 0.0012 -0.0008 -0.0024 -0.0024 0.0002 0.0001 0.0001 57 FE2 4f2+ -0.0022 0.0001 0.0004 -0.0011 -0.0025 -0.0010 -0.0021 0.0035 0.0002 0.0000 58 FE2 4f3+ -0.0012 -0.0026 0.0002 0.0018 0.0011 -0.0016 0.0003 0.0004 0.0035 0.0004 59 H1 1s -0.0452 0.2679 0.0063 -0.0015 0.0162 -0.0203 -0.0591 0.0088 0.0034 -0.0017 60 H1 1s 0.2197 -1.6660 0.2948 0.0421 0.0083 0.2400 1.0346 0.0259 -0.1422 0.0730 61 H23 1s 0.1936 0.3594 -0.0182 -0.0048 0.0307 -0.0288 0.0311 -0.0297 0.0058 -0.0008 62 H23 1s -1.1446 -2.4129 -0.2025 -0.0319 -0.3524 0.1202 -0.8270 0.1022 -0.2668 0.1222 63 O1 1s 0.1562 0.0843 -0.0730 -0.0155 -0.0265 -0.0180 -0.1699 -0.0195 -0.0440 0.0217 64 O1 1s 0.4341 0.4259 -0.2890 -0.0506 -0.1395 -0.0612 -0.6179 -0.0565 -0.1181 0.0675 65 O1 2px 0.0060 -0.0207 0.0272 0.0022 0.0141 0.0035 0.0015 0.0028 -0.0140 0.0061 66 O1 2px -0.0520 0.2998 -0.1098 -0.0045 0.0022 -0.0770 -0.1064 -0.0087 0.1370 -0.0721 67 O1 2px -0.0504 1.6169 -0.6819 -0.0835 -0.1175 -0.4515 -2.9589 -0.2029 0.1921 -0.0983 68 O1 2pz 0.0213 -0.0005 -0.0036 0.0048 0.0003 0.0021 -0.0046 0.0022 -0.0049 -0.0086 69 O1 2pz -0.1434 0.0123 0.0426 0.0295 -0.0527 -0.0624 0.0179 -0.0290 0.0464 0.0999 70 O1 2pz 0.6059 0.1090 -0.0840 0.0850 0.1277 0.0403 0.1678 -1.7846 -0.1204 -0.2819 71 O1 3d0 0.0119 0.0087 -0.0014 -0.0005 0.0073 -0.0070 0.0034 0.0019 0.0012 -0.0029 72 O1 3d1+ 0.0037 0.0028 0.0003 -0.0054 -0.0043 0.0001 -0.0011 0.0264 -0.0103 -0.0192 73 O1 3d2+ -0.0044 -0.0230 0.0039 -0.0016 0.0009 0.0035 -0.0063 -0.0012 -0.0087 0.0041 74 O23 1s -0.1251 0.2066 0.0687 -0.0096 0.0183 0.0185 0.1215 -0.0120 -0.0905 0.0417 75 O23 1s -0.2302 0.8243 0.2841 -0.0109 0.0583 0.1364 0.4739 -0.0475 -0.2463 0.1339 76 O23 2px -0.0061 0.0150 0.0097 0.0025 0.0026 0.0039 -0.0323 -0.0062 0.0139 -0.0066 77 O23 2px -0.0276 -0.2173 -0.0142 -0.0119 -0.0600 0.0492 0.2069 0.0461 -0.1360 0.0740 78 O23 2px -1.1280 -1.4889 -0.5345 -0.0717 -0.3962 -0.0925 -2.8801 -0.2036 -0.1681 0.0559 79 O23 2py 0.0280 0.0244 0.0261 0.0066 0.0065 0.0140 0.0182 0.0056 0.0240 -0.0102 80 O23 2py -0.2568 -0.3811 -0.0820 -0.0346 -0.1183 0.0433 -0.2078 -0.0192 -0.2343 0.1203 81 O23 2py -0.4808 -2.2935 -0.3454 -0.0533 -0.4362 0.1331 -1.5180 0.0089 -0.2979 0.1397 82 O23 2pz -0.0308 0.0100 0.0029 0.0104 -0.0032 0.0002 0.0039 0.0009 -0.0094 -0.0165 83 O23 2pz 0.2146 -0.0727 -0.0571 0.0476 0.0686 0.0466 -0.0095 -0.0099 0.0911 0.1929 84 O23 2pz -0.3110 0.7561 0.0206 0.3982 0.0725 0.0255 -0.0471 1.2239 -0.2915 -0.4871 85 O23 3d2- -0.0038 -0.0392 -0.0120 -0.0036 -0.0100 -0.0008 -0.0088 0.0022 -0.0149 0.0069 86 O23 3d1- 0.0103 0.0004 -0.0071 0.0101 0.0068 0.0009 -0.0040 0.0144 0.0178 0.0340 87 O23 3d0 -0.0082 0.0113 -0.0020 -0.0007 0.0124 -0.0158 -0.0056 -0.0024 0.0027 -0.0056 88 O23 3d1+ -0.0123 0.0033 0.0064 0.0089 -0.0110 -0.0120 0.0025 0.0197 0.0098 0.0192 89 O23 3d2+ 0.0137 0.0151 -0.0165 0.0004 -0.0041 -0.0065 -0.0312 -0.0018 0.0086 -0.0044 90 N12 1s 0.0394 0.0511 0.0116 -0.0240 0.0136 -0.0232 0.0637 0.1393 0.0009 0.0008 91 N12 2px -0.1634 0.0111 0.0529 0.0061 0.0321 0.0359 0.0939 0.0948 0.0005 -0.0012 92 N12 2px 0.5429 0.0225 -0.2503 0.0125 -0.1078 -0.1033 -0.5975 -0.5405 0.0186 -0.0655 93 N12 2py 0.0318 -0.0823 -0.0109 -0.0032 -0.0133 0.0057 -0.0145 0.0278 0.0034 0.0003 94 N12 2py -0.1259 0.4259 0.0276 0.1095 0.0733 0.0582 -0.0075 -0.1903 0.0193 -0.1229 95 N12 2pz 0.0825 0.0944 0.0056 0.0240 -0.0061 -0.0099 0.0302 0.0068 0.0063 0.0126 96 N12 2pz -0.1907 -0.3647 -0.0571 -0.0247 -0.0107 0.1422 -0.2736 -0.1427 -0.0063 -0.1351 97 N3 1s -0.0359 -0.0097 -0.0121 -0.0262 0.0210 -0.0143 -0.0471 -0.1505 0.0010 0.0030 98 N3 2px 0.0017 0.1325 0.0145 -0.0045 0.0359 0.0136 0.0139 0.0276 0.0001 -0.0031 99 N3 2px -0.0983 -0.4613 -0.0701 -0.0657 -0.0444 -0.0310 -0.2350 -0.2335 -0.0178 0.0773 100 N3 2pz -0.0171 0.0243 -0.0109 -0.0049 0.0127 -0.0005 -0.0324 -0.0662 0.0027 0.0053 101 N3 2pz -0.0590 -0.0210 0.0901 0.0475 -0.1023 0.0143 0.2585 0.3885 -0.0064 -0.0584 102 N45 1s -0.0461 0.0556 -0.0087 0.0256 0.0170 -0.0030 0.0761 -0.1212 0.0144 -0.0042 103 N45 2px -0.5353 0.0524 0.0688 0.0006 -0.0013 -0.0019 0.0926 -0.0899 0.0027 -0.0024 104 N45 2px 1.1994 -0.0273 -0.2448 -0.0569 -0.0694 -0.0261 -0.6056 0.4577 0.0549 0.0439 105 N45 2py 0.0331 -0.0402 -0.0104 0.0052 -0.0111 0.0044 -0.0103 -0.0075 0.0022 -0.0054 106 N45 2py -0.1237 0.1864 0.0888 -0.1130 -0.0292 -0.0277 -0.0966 0.1127 0.1043 0.0801 107 N45 2pz -0.2689 -0.0148 0.0060 0.0334 -0.0081 -0.0184 -0.0271 0.0150 -0.0025 0.0098 108 N45 2pz 0.5589 0.0940 -0.0565 -0.0313 0.1131 0.0201 0.2052 -0.1345 -0.0464 -0.0845 109 N6 1s 0.0660 0.0318 0.0041 0.0185 -0.0034 -0.0150 -0.0923 0.1351 0.0064 0.0009 110 N6 2px -0.2660 0.0851 0.0223 -0.0006 -0.0050 -0.0133 0.0323 -0.0419 -0.0016 0.0014 111 N6 2px 0.5673 -0.2738 -0.0576 0.0630 -0.0124 -0.0256 -0.3267 0.2453 -0.0592 -0.0367 112 N6 2pz 0.3342 -0.1154 -0.0105 0.0144 0.0253 0.0177 0.0541 -0.0436 -0.0009 0.0048 113 N6 2pz -0.8200 0.3219 0.0370 0.0054 -0.0989 -0.1384 -0.3511 0.2951 -0.0256 -0.0396 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1797 -0.0469 -0.0731 2 FE1 1s 0.1902 -0.0577 -0.0948 3 FE1 1s -0.1187 0.0535 0.0883 4 FE1 1s 0.4657 -0.1807 -0.4092 5 FE1 1s -8.8685 -1.7896 6.9931 6 FE1 1s -0.8646 0.1818 5.0481 7 FE1 2px 0.0178 -0.0014 -0.0025 8 FE1 2px 0.0149 -0.0010 -0.0021 9 FE1 2px -0.0133 0.0002 0.0017 10 FE1 2px 0.0717 -0.0199 -0.0229 11 FE1 2px 0.2756 0.2005 0.0203 12 FE1 2pz 0.0576 0.0175 -0.0016 13 FE1 2pz 0.0448 0.0149 -0.0014 14 FE1 2pz -0.0364 -0.0154 0.0026 15 FE1 2pz 0.0684 0.0168 -0.1110 16 FE1 2pz 4.0842 0.5198 -3.8211 17 FE1 3d0 -0.0023 -0.0001 0.0007 18 FE1 3d0 0.0108 0.0089 -0.0011 19 FE1 3d0 0.1866 -0.1651 -0.2365 20 FE1 3d1+ 0.0002 0.0003 0.0000 21 FE1 3d1+ -0.0031 -0.0011 -0.0010 22 FE1 3d1+ -0.0679 -0.0449 0.0076 23 FE1 3d2+ -0.0012 -0.0001 0.0006 24 FE1 3d2+ 0.0085 0.0006 -0.0033 25 FE1 3d2+ -0.0107 0.0283 0.0358 26 FE1 4f0 0.0010 0.0010 0.0000 27 FE1 4f1+ -0.0005 -0.0003 -0.0002 28 FE1 4f2+ 0.0004 0.0002 0.0001 29 FE1 4f3+ 0.0027 0.0009 -0.0008 30 FE2 1s -0.1093 -0.0332 0.0249 31 FE2 1s -0.1212 -0.0437 0.0374 32 FE2 1s 0.0826 0.0452 -0.0411 33 FE2 1s -0.5472 -0.1856 0.3798 34 FE2 1s 8.7157 -0.1673 -7.2768 35 FE2 1s 1.0052 1.7509 -4.7479 36 FE2 2px -0.0014 -0.0054 -0.0037 37 FE2 2px -0.0014 -0.0048 -0.0029 38 FE2 2px 0.0021 0.0051 0.0018 39 FE2 2px 0.0049 -0.0567 -0.0109 40 FE2 2px -0.3372 0.0024 0.0172 41 FE2 2pz 0.0349 -0.0081 -0.0067 42 FE2 2pz 0.0283 -0.0057 -0.0065 43 FE2 2pz -0.0271 0.0029 0.0103 44 FE2 2pz 0.0746 0.0960 -0.1193 45 FE2 2pz 4.2077 0.3794 -3.9904 46 FE2 3d0 0.0016 0.0000 -0.0020 47 FE2 3d0 -0.0112 0.0104 0.0125 48 FE2 3d0 -0.0966 -0.2133 0.1091 49 FE2 3d1+ -0.0003 -0.0007 0.0003 50 FE2 3d1+ 0.0017 0.0033 -0.0024 51 FE2 3d1+ -0.0704 -0.0252 0.0085 52 FE2 3d2+ -0.0007 0.0001 0.0004 53 FE2 3d2+ 0.0036 -0.0005 -0.0023 54 FE2 3d2+ -0.0872 0.0143 0.0114 55 FE2 4f0 0.0012 -0.0007 0.0000 56 FE2 4f1+ 0.0002 -0.0003 0.0000 57 FE2 4f2+ 0.0007 -0.0001 -0.0001 58 FE2 4f3+ -0.0023 0.0013 0.0006 59 H1 1s 0.0021 -0.0085 -0.0003 60 H1 1s -0.0440 0.1705 0.0419 61 H23 1s 0.0006 -0.0156 0.0024 62 H23 1s 0.0487 0.2252 0.0196 63 O1 1s 0.0118 0.0253 0.0002 64 O1 1s 0.0407 0.0405 -0.0047 65 O1 2px -0.0025 -0.0032 0.0012 66 O1 2px 0.0210 -0.0027 -0.0146 67 O1 2px 0.0821 -0.4970 -0.1051 68 O1 2pz -0.0029 0.0005 -0.0030 69 O1 2pz 0.0275 -0.0027 0.0178 70 O1 2pz 0.3109 0.0507 -0.5964 71 O1 3d0 -0.0001 0.0014 0.0004 72 O1 3d1+ 0.0047 -0.0015 0.0022 73 O1 3d2+ -0.0005 0.0014 0.0012 74 O23 1s -0.0033 0.0684 0.0160 75 O23 1s -0.0037 0.1468 0.0413 76 O23 2px -0.0011 0.0018 0.0005 77 O23 2px 0.0022 0.0093 0.0038 78 O23 2px 0.0108 0.2086 0.0569 79 O23 2py 0.0005 0.0063 -0.0009 80 O23 2py 0.0014 -0.0113 0.0116 81 O23 2py 0.1308 0.5401 0.0414 82 O23 2pz -0.0039 0.0011 -0.0064 83 O23 2pz 0.0456 -0.0038 0.0380 84 O23 2pz 1.0655 0.2178 -1.1825 85 O23 3d2- -0.0029 0.0034 0.0024 86 O23 3d1- -0.0003 0.0048 -0.0047 87 O23 3d0 0.0000 0.0014 -0.0001 88 O23 3d1+ -0.0020 0.0016 -0.0012 89 O23 3d2+ -0.0028 -0.0031 0.0001 90 N12 1s 0.1724 0.0766 0.0059 91 N12 2px 0.0209 0.0228 0.0175 92 N12 2px -0.0659 -0.1504 -0.1210 93 N12 2py 0.0292 0.0335 0.0264 94 N12 2py -0.1164 -0.2161 -0.1667 95 N12 2pz 0.0963 0.0259 -0.0079 96 N12 2pz -0.5602 -0.1083 0.1420 97 N3 1s 0.0958 0.0317 -0.0068 98 N3 2px -0.0012 -0.0150 -0.0103 99 N3 2px 0.0114 0.0874 0.0865 100 N3 2pz 0.0599 0.0137 -0.0059 101 N3 2pz -0.2878 -0.0410 0.0858 102 N45 1s -0.1543 0.0834 0.0197 103 N45 2px -0.0169 0.0258 -0.0068 104 N45 2px 0.0908 -0.1786 0.0425 105 N45 2py -0.0242 0.0396 -0.0125 106 N45 2py 0.1002 -0.2625 0.0782 107 N45 2pz 0.0732 -0.0248 -0.0122 108 N45 2pz -0.4942 0.0936 0.1721 109 N6 1s -0.0538 0.0407 0.0098 110 N6 2px 0.0077 -0.0246 0.0087 111 N6 2px -0.0099 0.1504 -0.0513 112 N6 2pz 0.0287 -0.0052 -0.0092 113 N6 2pz -0.1995 0.0182 0.0937 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9841 1.9739 1.9715 1.9708 1.9637 1.0958 1 FE1 2py 0.0671 0.0328 -0.0009 0.0813 0.0017 -0.0082 0.0076 0.0127 -0.0044 -0.0004 2 FE1 2py 0.4404 0.2161 -0.0054 0.5406 0.0116 -0.0566 0.0524 0.0876 -0.0305 -0.0028 3 FE1 2py 0.2278 0.1095 0.0150 0.3069 0.0015 -0.0215 0.0248 0.0418 -0.0116 -0.0024 4 FE1 2py 0.0279 -0.0116 0.0050 -0.0069 0.0296 0.0099 -0.0326 -0.0534 0.0708 -0.0014 5 FE1 2py 0.1362 0.0949 -0.1116 -0.1789 -0.0505 -0.0081 0.0041 0.0024 -0.0246 0.0016 6 FE1 3d2- 0.0098 0.0095 -0.0241 -0.0168 0.0019 0.0187 0.0243 0.0434 -0.0208 0.0043 7 FE1 3d2- 0.0191 0.0138 -0.0258 -0.0261 -0.0016 0.0181 0.0142 0.0257 -0.0167 0.0031 8 FE1 3d2- 0.0387 0.0011 -0.0495 -0.0441 0.0710 -0.0503 0.0042 0.0069 0.0171 0.0066 9 FE1 3d1- 0.0111 0.0173 -0.0323 -0.0250 -0.0010 -0.0319 0.0259 0.0447 -0.0067 -0.1598 10 FE1 3d1- 0.0258 0.0243 -0.0375 -0.0390 -0.0033 -0.0234 0.0141 0.0231 -0.0120 -0.0537 11 FE1 3d1- 0.1171 0.0833 -0.0938 -0.1582 -0.0592 0.0005 0.0233 0.0364 -0.0640 0.0132 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0015 -0.0008 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0001 0.0004 -0.0003 -0.0001 -0.0012 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0011 0.0000 15 FE2 2py 0.0224 -0.0814 -0.0477 0.0153 -0.0553 -0.0059 -0.0006 -0.0005 0.0145 -0.0003 16 FE2 2py 0.1477 -0.5383 -0.3171 0.1016 -0.3728 -0.0405 -0.0041 -0.0033 0.1013 -0.0026 17 FE2 2py 0.0745 -0.2755 -0.1512 0.0530 -0.2001 -0.0121 0.0000 -0.0003 0.0322 0.0011 18 FE2 2py 0.0453 -0.0204 -0.0221 -0.0415 0.0621 0.0240 0.0131 0.0373 -0.1355 0.0105 19 FE2 2py 0.0031 -0.1008 -0.0354 0.0394 0.2524 -0.0390 -0.0157 -0.0202 0.0407 0.0012 20 FE2 3d2- 0.0019 -0.0080 -0.0122 0.0064 0.0379 0.0449 -0.0067 0.0020 0.1002 -0.7299 21 FE2 3d2- -0.0005 -0.0123 -0.0105 0.0085 0.0429 0.0292 -0.0049 -0.0007 0.0620 -0.1746 22 FE2 3d2- 0.0632 0.0088 -0.0608 -0.0687 0.0514 0.0091 -0.0014 0.0121 0.0322 0.0139 23 FE2 3d1- 0.0028 0.0115 0.0257 -0.0060 -0.0618 0.0495 -0.0023 -0.0094 -0.1195 -0.5087 24 FE2 3d1- 0.0013 0.0198 0.0243 -0.0081 -0.0724 0.0324 0.0016 -0.0014 -0.0716 -0.1224 25 FE2 3d1- 0.0325 0.0847 -0.0034 -0.0707 -0.1792 0.0529 0.0122 0.0364 -0.0983 0.0197 26 FE2 4f3- 0.0000 -0.0001 -0.0001 0.0000 -0.0006 0.0001 0.0016 -0.0008 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0005 -0.0011 0.0005 -0.0024 0.0015 0.0003 0.0007 0.0021 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0013 -0.0005 0.0005 29 H23 1s -0.0453 0.0408 -0.1436 0.0496 0.0368 0.0662 -0.1286 -0.2428 -0.1632 0.0026 30 H23 1s -0.0830 0.0010 0.0672 0.0950 -0.1075 0.0366 -0.0543 -0.0954 -0.0865 -0.0017 31 O1 2py 0.0277 -0.0181 0.0004 -0.0036 0.0175 0.4674 0.3578 -0.0641 0.0482 0.0559 32 O1 2py 0.0129 -0.0156 0.0078 0.0082 0.0053 0.3843 0.3011 -0.0536 0.0440 0.0484 33 O1 2py -0.0823 -0.0022 0.0880 0.0872 -0.1138 0.0982 0.0853 -0.0171 -0.0052 -0.0008 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0006 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0006 -0.0021 -0.0017 0.0003 -0.0004 0.0005 36 O23 1s 0.2782 -0.2154 0.4890 -0.1645 -0.0063 -0.0254 -0.0355 -0.0730 -0.0697 -0.0073 37 O23 1s -0.3987 0.2594 -0.5106 0.2604 -0.0828 0.0938 0.0729 0.1554 0.0868 0.0201 38 O23 2px -0.0375 0.0193 0.0357 -0.0145 -0.0428 -0.4429 0.6408 -0.1348 0.1753 -0.0527 39 O23 2px -0.0437 0.0220 0.0254 -0.0015 -0.0510 -0.3612 0.5354 -0.1120 0.1398 -0.0438 40 O23 2px 0.0146 0.0084 -0.0037 -0.0250 -0.0023 -0.0890 0.1342 -0.0486 0.0307 0.0046 41 O23 2py -0.0109 0.0045 0.0588 -0.0320 -0.0477 0.0995 -0.0564 0.6729 0.3134 0.0256 42 O23 2py -0.0503 0.0143 0.0603 0.0131 -0.0893 0.0880 -0.0490 0.5650 0.2572 0.0258 43 O23 2py -0.1362 -0.0015 0.1634 0.1334 -0.2090 0.0424 -0.0285 0.1296 0.0271 0.0047 44 O23 2pz -0.0449 -0.0765 -0.0633 0.0131 0.0949 -0.0681 0.2336 0.3668 -0.6522 -0.0272 45 O23 2pz -0.0534 -0.0942 -0.0403 0.0401 0.1231 -0.0681 0.1895 0.2936 -0.5173 -0.0235 46 O23 2pz 0.1100 0.1292 -0.0811 -0.1748 -0.2016 0.0478 0.0629 0.1015 -0.1519 0.0070 47 O23 3d2- -0.0097 0.0069 -0.0165 0.0062 0.0011 0.0063 -0.0104 -0.0098 -0.0079 0.0004 48 O23 3d1- -0.0020 -0.0048 0.0008 0.0019 0.0041 -0.0007 -0.0003 -0.0044 -0.0003 -0.0009 49 O23 3d0 0.0008 -0.0008 0.0081 -0.0023 -0.0037 -0.0011 0.0052 0.0109 0.0128 -0.0004 50 O23 3d1+ -0.0019 -0.0037 0.0000 0.0015 0.0030 0.0019 -0.0031 0.0008 -0.0009 -0.0010 51 O23 3d2+ 0.0045 -0.0035 0.0097 -0.0038 -0.0011 -0.0024 -0.0006 0.0123 0.0057 0.0004 52 N12 1s 0.0741 0.0418 -0.0626 -0.0911 -0.0038 -0.0106 0.0038 0.0052 -0.0070 0.0010 53 N12 2px -0.1848 -0.1030 0.1565 0.2315 0.0071 0.0264 -0.0060 -0.0115 0.0144 -0.0038 54 N12 2px -0.1849 -0.1020 0.1620 0.2326 -0.0046 0.0341 -0.0139 -0.0127 0.0119 -0.0099 55 N12 2py -0.3148 -0.1755 0.2682 0.3950 0.0115 0.0442 -0.0173 -0.0213 0.0292 -0.0080 56 N12 2py -0.3998 -0.2214 0.3330 0.4988 0.0176 0.0503 -0.0143 -0.0212 0.0344 -0.0200 57 N12 2pz -0.2633 -0.1463 0.2230 0.3294 0.0096 0.0316 -0.0121 -0.0168 0.0206 -0.0080 58 N12 2pz -0.3111 -0.1781 0.2620 0.3930 0.0277 0.0393 -0.0203 -0.0280 0.0502 -0.0159 59 N3 2py 0.0024 0.0013 -0.0013 -0.0027 -0.0004 -0.0007 0.0000 -0.0025 0.0022 -0.0007 60 N3 2py -0.0397 -0.0233 0.0255 0.0482 0.0145 -0.0036 -0.0002 0.0048 0.0057 -0.0015 61 N45 1s 0.0131 -0.0452 -0.0274 0.0056 0.1233 -0.0148 -0.0030 -0.0032 0.0291 -0.0025 62 N45 2px -0.0336 0.1105 0.0674 -0.0114 -0.3104 0.0365 0.0083 0.0042 -0.0659 0.0020 63 N45 2px -0.0483 0.1012 0.0789 0.0071 -0.3014 0.0233 0.0096 0.0029 -0.0708 0.0044 64 N45 2py -0.0575 0.1883 0.1147 -0.0199 -0.5303 0.0595 0.0111 0.0130 -0.1210 0.0107 65 N45 2py -0.0759 0.2476 0.1440 -0.0262 -0.6810 0.0727 0.0135 0.0175 -0.1377 0.0119 66 N45 2pz 0.0477 -0.1552 -0.0944 0.0159 0.4350 -0.0433 -0.0086 -0.0067 0.0943 -0.0111 67 N45 2pz 0.0317 -0.1750 -0.0876 0.0413 0.4747 -0.0806 -0.0162 -0.0322 0.1259 -0.0102 68 N6 2py 0.0004 -0.0018 -0.0011 0.0000 0.0045 -0.0020 0.0022 0.0006 -0.0031 0.0036 69 N6 2py 0.0047 0.0321 0.0018 -0.0183 -0.0698 0.0153 0.0015 0.0041 -0.0044 0.0019 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0038 0.9991 0.9086 0.0211 0.0191 0.0179 0.0135 0.0091 0.0068 0.0062 1 FE1 2py 0.0004 0.0017 -0.0001 0.0080 0.0080 0.0176 -0.0005 -0.0353 0.0106 0.0318 2 FE1 2py 0.0031 0.0126 -0.0006 0.0645 0.0662 0.1447 -0.0045 -0.3131 0.0966 0.2975 3 FE1 2py -0.0023 -0.0052 -0.0019 -0.0206 -0.0034 -0.0348 0.0025 0.1841 -0.0786 -0.2344 4 FE1 2py -0.0051 -0.0331 0.0413 -0.0168 -0.1904 -0.3642 0.0102 0.3709 -0.0416 -0.5919 5 FE1 2py 0.0197 0.0558 -0.0061 0.0118 0.0282 0.0204 0.0029 0.0528 0.1278 0.0598 6 FE1 3d2- -0.8476 -0.2174 0.1200 0.0846 -0.0139 -0.0228 -0.0054 0.1699 -0.1698 0.3483 7 FE1 3d2- -0.2587 -0.0570 0.0313 -0.0645 -0.0122 0.0021 0.0047 -0.2257 0.2154 -0.6564 8 FE1 3d2- 0.0170 0.0455 0.0389 0.0841 0.0240 0.0456 -0.0071 -0.0616 0.1349 0.0067 9 FE1 3d1- 0.1823 -0.8466 -0.0794 -0.0605 0.0446 -0.0228 0.0044 0.0999 0.3987 0.1948 10 FE1 3d1- 0.0651 -0.2641 -0.0275 0.0249 -0.0667 0.0050 -0.0045 -0.1466 -0.7241 -0.4405 11 FE1 3d1- 0.0325 0.1004 -0.0498 -0.0400 0.1217 0.2008 -0.0024 -0.0735 -0.0498 0.2770 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0104 0.0000 -0.0003 0.0002 13 FE1 4f2- -0.0004 -0.0004 0.0000 0.0050 0.0001 0.0016 -0.0002 0.0047 0.0037 0.0016 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0025 0.0026 0.0061 0.0002 0.0022 0.0135 0.0083 15 FE2 2py -0.0003 0.0001 0.0021 0.0172 -0.0058 -0.0199 0.0001 -0.0309 0.0228 -0.0182 16 FE2 2py -0.0024 0.0011 0.0151 0.1389 -0.0469 -0.1632 0.0008 -0.2702 0.2072 -0.1681 17 FE2 2py -0.0033 -0.0005 -0.0081 -0.0396 0.0178 0.0431 0.0022 0.1714 -0.1603 0.1315 18 FE2 2py 0.0206 0.0315 -0.0451 -0.3192 0.1114 0.5040 -0.0330 0.3648 -0.3287 0.4376 19 FE2 2py 0.0042 -0.0119 0.0638 0.0612 -0.0274 0.0023 -0.0091 0.1120 0.0331 -0.0015 20 FE2 3d2- -0.1142 0.1573 -0.4973 0.0731 0.0197 0.1040 -0.0006 0.1448 0.0075 -0.2738 21 FE2 3d2- -0.0273 0.0312 -0.1050 -0.0712 -0.0194 -0.0991 0.0005 -0.2263 -0.0474 0.5117 22 FE2 3d2- 0.0186 0.0313 0.0357 -0.0450 0.0036 -0.1116 -0.0169 -0.1048 0.0914 0.0826 23 FE2 3d1- 0.0938 0.0447 0.7418 0.0726 -0.0174 0.0072 -0.0045 -0.1159 -0.2631 0.0357 24 FE2 3d1- 0.0246 0.0101 0.1620 -0.0527 0.0208 -0.0130 0.0068 0.1985 0.5127 -0.1009 25 FE2 3d1- 0.0062 0.0421 -0.1207 -0.2200 0.0685 0.2064 -0.0285 0.0144 -0.0781 0.2592 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0005 0.0001 0.0009 0.0100 -0.0008 0.0002 0.0001 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0037 -0.0006 -0.0032 -0.0003 -0.0111 0.0045 0.0007 28 FE2 4f1- -0.0003 -0.0001 -0.0006 -0.0015 -0.0018 -0.0048 -0.0007 0.0088 0.0126 0.0038 29 H23 1s -0.0101 -0.0392 -0.0433 -0.0540 -0.5349 0.2141 -0.0083 -0.1710 -0.1014 -0.0039 30 H23 1s -0.0300 -0.0687 -0.0763 -0.1165 -0.6555 0.2560 -0.0178 -0.1413 -0.0540 -0.0155 31 O1 2py 0.0512 -0.0286 -0.0089 0.6274 -0.0849 0.1906 -0.5651 0.1957 0.0514 0.0133 32 O1 2py 0.0477 -0.0308 -0.0094 -0.3738 0.0675 -0.1404 0.5379 -0.2448 -0.1438 -0.0109 33 O1 2py -0.0099 -0.0426 -0.0428 -0.1742 0.0349 -0.0606 0.3410 -0.1938 -0.1599 -0.0370 34 O1 3d2- 0.0017 -0.0008 -0.0001 0.0133 0.0075 -0.0023 0.0409 -0.0573 -0.1131 -0.0072 35 O1 3d1- -0.0015 0.0003 0.0002 0.0094 -0.0045 -0.0078 -0.0041 0.0041 0.0518 -0.1711 36 O23 1s -0.0393 -0.0698 -0.0746 0.1808 -0.3511 0.1357 -0.0062 -1.1092 -0.0155 0.0473 37 O23 1s 0.0686 0.1127 0.0945 -0.1274 0.2619 -0.0258 -0.0078 -0.2485 0.1315 0.1051 38 O23 2px -0.0260 0.0658 0.0635 -0.7743 -0.4396 0.0028 -0.9001 0.0112 0.1011 0.0147 39 O23 2px -0.0212 0.0762 0.0607 0.3911 0.0434 0.1230 0.8420 0.0904 0.1035 0.0475 40 O23 2px 0.0051 0.0397 0.0277 0.2252 -0.0325 0.0598 0.5367 -0.0069 0.0916 0.0209 41 O23 2py 0.0569 0.0561 0.0924 0.0148 -0.9541 0.4325 0.5191 0.4248 0.2467 0.0825 42 O23 2py 0.0597 0.0691 0.0871 -0.1308 0.2216 -0.1094 -0.4962 -0.3464 -0.0659 0.0191 43 O23 2py -0.0093 -0.0154 -0.0419 -0.0740 0.0483 -0.0498 -0.3317 -0.4410 -0.1707 -0.0208 44 O23 2pz 0.0450 0.1000 -0.1678 0.2273 -0.4551 -1.0784 -0.0004 0.1178 -0.0709 0.2396 45 O23 2pz 0.0470 0.0983 -0.1378 -0.0628 0.2666 0.5899 0.0074 -0.1289 0.1043 -0.0794 46 O23 2pz 0.0292 0.0982 -0.0995 -0.1843 0.2340 0.2879 0.0107 -0.1791 0.1192 -0.0974 47 O23 3d2- -0.0002 -0.0045 -0.0034 -0.0002 -0.0549 0.0208 -0.0445 -0.1274 -0.1872 -0.0356 48 O23 3d1- -0.0022 -0.0054 0.0037 0.0041 -0.0115 -0.0170 0.0047 0.0321 0.0035 -0.1106 49 O23 3d0 -0.0016 0.0024 0.0033 -0.0062 0.0361 -0.0399 0.0002 -0.0991 0.2241 0.0439 50 O23 3d1+ 0.0005 -0.0033 0.0018 -0.0106 -0.0004 0.0012 -0.0101 0.0164 -0.0614 0.1391 51 O23 3d2+ 0.0020 0.0018 0.0019 0.0123 0.0434 -0.0173 -0.0698 0.0011 -0.0234 0.0093 52 N12 1s 0.0059 0.0197 -0.0014 0.0158 0.0045 0.0233 -0.0008 -0.0361 0.0192 0.0353 53 N12 2px -0.0257 -0.0556 0.0035 -0.0364 -0.0116 -0.0466 0.0109 0.0494 -0.0377 -0.1287 54 N12 2px -0.0290 -0.0935 -0.0084 -0.0424 -0.0424 -0.0480 -0.0134 0.0132 -0.1633 -0.1693 55 N12 2py -0.0333 -0.1017 0.0053 -0.0571 -0.0309 -0.0987 -0.0019 0.1119 -0.1158 -0.2070 56 N12 2py -0.0655 -0.1908 0.0078 -0.0406 -0.0666 -0.0847 0.0093 -0.0960 -0.2112 -0.3727 57 N12 2pz -0.0235 -0.0849 0.0027 -0.0349 -0.0207 -0.0637 0.0022 0.0885 -0.1050 -0.1532 58 N12 2pz -0.0556 -0.1569 0.0190 -0.0292 -0.0906 -0.1376 0.0017 -0.0277 -0.1401 -0.3698 59 N3 2py 0.0054 -0.0026 -0.0004 0.0033 -0.0052 -0.0084 0.0049 0.0132 -0.0234 0.0079 60 N3 2py -0.0078 -0.0139 0.0105 0.0115 0.0063 0.0017 -0.0096 -0.0598 0.0345 -0.0365 61 N45 1s 0.0023 -0.0018 0.0294 0.0299 -0.0127 -0.0236 0.0002 -0.0304 0.0554 -0.0351 62 N45 2px -0.0088 0.0041 -0.0820 -0.0633 0.0204 0.0397 0.0099 0.0384 -0.1202 0.1034 63 N45 2px -0.0147 -0.0042 -0.0984 -0.0134 0.0082 0.0733 0.0100 0.0060 -0.1051 0.0201 64 N45 2py -0.0141 0.0079 -0.1430 -0.1099 0.0447 0.0995 -0.0068 0.0835 -0.2287 0.1562 65 N45 2py -0.0238 0.0146 -0.2198 -0.0818 0.0177 0.0690 -0.0106 -0.1216 -0.1407 0.1453 66 N45 2pz 0.0129 -0.0055 0.1146 0.0682 -0.0286 -0.0701 0.0005 -0.0705 0.1842 -0.1128 67 N45 2pz 0.0128 -0.0225 0.1775 0.1857 -0.0499 -0.1222 0.0171 0.0713 0.1415 -0.2106 68 N6 2py 0.0006 0.0003 -0.0002 0.0010 0.0043 0.0154 0.0057 0.0089 -0.0103 -0.0118 69 N6 2py 0.0009 0.0106 -0.0227 -0.0281 0.0013 -0.0308 -0.0028 -0.0667 0.0188 0.0560 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0274 -0.0078 -0.0500 0.0328 0.0015 0.0137 -0.0021 -0.0009 0.0008 -0.0266 2 FE1 2py 0.2565 -0.0761 -0.4812 0.3276 0.0169 0.1360 -0.0132 -0.0076 0.0089 -0.2916 3 FE1 2py -0.2159 0.0615 0.4532 -0.3675 -0.0190 -0.1603 0.0312 0.0112 -0.0097 0.3537 4 FE1 2py -0.2915 -0.0030 0.5998 0.2316 -0.5584 -0.2153 0.1826 0.0203 0.0175 -0.4126 5 FE1 2py -0.1775 -0.1205 0.1707 0.0499 0.2823 0.0588 -0.0353 -0.0029 -0.0002 0.0146 6 FE1 3d2- 0.0260 -0.3245 0.0716 -0.0566 -0.0287 0.0339 0.0056 -0.0034 0.0041 -0.1434 7 FE1 3d2- 0.0353 0.6844 -0.1378 0.0914 -0.0376 -0.0481 -0.0430 0.0028 -0.0112 0.3436 8 FE1 3d2- 0.0108 0.0357 -0.1057 -0.0692 0.0044 0.0259 -0.0341 -0.0152 0.0060 -0.2652 9 FE1 3d1- -0.2988 -0.0201 -0.1569 0.0510 -0.0366 -0.0359 0.0307 0.0055 -0.0011 0.0724 10 FE1 3d1- 0.6334 0.1582 0.2767 -0.1595 -0.0818 0.1301 -0.1239 -0.0210 -0.0011 -0.1584 11 FE1 3d1- -0.0054 -0.0498 -0.0702 -0.2108 0.1310 0.0609 0.0954 0.0226 -0.0042 0.3518 12 FE1 4f3- -0.0002 0.0001 0.0006 0.0003 0.0009 0.0004 0.0019 0.0052 -0.0634 -0.0002 13 FE1 4f2- -0.0037 0.0121 0.0008 -0.0296 -0.0140 0.0106 -0.0304 -0.0041 -0.0027 0.0497 14 FE1 4f1- 0.0199 0.0008 0.0174 -0.0621 -0.0007 0.0355 -0.0528 -0.0097 -0.0011 -0.0502 15 FE2 2py -0.0098 -0.0431 0.0320 0.0241 -0.0129 -0.0139 -0.0116 -0.0007 -0.0006 0.0179 16 FE2 2py -0.0903 -0.4051 0.3009 0.2365 -0.1267 -0.1460 -0.1130 -0.0064 -0.0061 0.1957 17 FE2 2py 0.0742 0.3591 -0.2914 -0.2682 0.1366 0.1716 0.1441 0.0099 0.0075 -0.2363 18 FE2 2py 0.1651 0.4734 -0.3770 0.2174 0.1562 0.4440 0.3044 0.0523 0.0082 0.4142 19 FE2 2py 0.1858 0.0863 -0.1830 0.0145 0.0028 -0.3440 -0.1357 -0.0182 -0.0026 -0.0625 20 FE2 3d2- -0.0249 -0.2504 -0.2608 -0.0510 -0.0412 -0.0268 -0.0171 0.0054 -0.0018 0.1358 21 FE2 3d2- -0.0273 0.5383 0.5649 0.0938 0.0666 0.1765 0.0348 -0.0152 0.0037 -0.3255 22 FE2 3d2- 0.0042 -0.0501 0.0817 -0.0538 -0.0148 -0.0140 -0.0732 0.0054 -0.0062 0.2801 23 FE2 3d1- -0.3802 0.1148 -0.1312 -0.0338 -0.0473 0.0443 -0.0198 0.0004 -0.0011 0.0730 24 FE2 3d1- 0.8218 -0.2909 0.1926 0.1057 0.1546 -0.2909 0.0672 0.0038 0.0042 -0.1758 25 FE2 3d1- -0.0183 0.1116 0.0186 0.2030 0.0683 0.1719 -0.0546 0.0088 -0.0069 0.3777 26 FE2 4f3- 0.0005 -0.0001 0.0056 0.0039 0.0016 -0.0005 0.0079 -0.0617 -0.0125 -0.0139 27 FE2 4f2- -0.0081 -0.0156 0.0088 0.0243 -0.0055 -0.0361 0.0013 0.0074 0.0040 0.0462 28 FE2 4f1- -0.0027 0.0168 -0.0211 -0.0460 -0.0113 0.0151 -0.0353 0.0070 0.0036 0.0147 29 H23 1s -0.0527 -0.1774 -0.0215 0.3855 0.0350 -0.0771 0.0422 0.0049 -0.0006 0.0106 30 H23 1s -0.0379 -0.1097 0.0169 0.2376 -0.0471 0.0172 0.0893 0.0116 0.0009 0.0207 31 O1 2py 0.0091 0.1832 0.0839 0.0573 0.0013 0.0268 -0.0640 0.0324 0.0634 0.0001 32 O1 2py -0.0056 -0.3304 -0.1490 -0.1636 -0.0007 -0.0424 0.1120 -0.0603 -0.1140 -0.0042 33 O1 2py 0.0043 -0.1656 -0.0616 -0.0807 -0.0965 0.1149 -0.0243 0.0954 0.1381 0.0084 34 O1 3d2- -0.0071 -0.1986 -0.1058 -0.2332 -0.0745 0.1361 -0.3300 0.2768 0.4433 0.0283 35 O1 3d1- -0.1363 -0.0049 -0.1035 0.0000 0.0484 0.1190 -0.0070 0.4467 -0.3212 -0.7195 36 O23 1s -0.0260 0.0259 0.0177 -0.5213 0.4719 -0.5277 0.5620 0.1002 0.0313 -0.0022 37 O23 1s -0.0574 -0.0839 0.0614 -0.1907 0.4345 -0.6130 0.7308 0.1303 0.0434 -0.0271 38 O23 2px -0.0044 -0.1888 -0.0780 -0.1857 -0.0534 0.0405 -0.0555 0.0676 0.1169 -0.0130 39 O23 2px -0.0139 0.1057 0.1067 0.5426 0.1163 -0.1722 0.1670 -0.1126 -0.2053 0.0232 40 O23 2px -0.0266 0.0664 0.0395 0.1015 -0.0134 0.0112 0.0339 0.1860 0.2509 0.0211 41 O23 2py 0.0149 0.0647 0.0347 -0.1860 -0.0914 0.1353 -0.1721 -0.0736 -0.0795 -0.0135 42 O23 2py -0.0390 -0.5121 -0.1154 0.5792 0.2024 -0.3947 0.4182 0.1474 0.1446 0.0185 43 O23 2py -0.0457 -0.2094 -0.0593 0.0182 -0.2157 0.2146 0.1306 -0.0903 -0.1474 0.0568 44 O23 2pz -0.0371 0.1451 -0.3902 0.0401 -0.0313 -0.0395 0.0185 0.0057 -0.0017 0.0938 45 O23 2pz -0.3936 -0.2791 0.7184 -0.0524 -0.0239 0.0728 -0.0086 -0.0130 0.0071 -0.3447 46 O23 2pz -0.5891 -0.4632 0.9892 -0.0064 -0.0970 -0.0582 -0.0141 0.0138 -0.0063 0.2664 47 O23 3d2- -0.0482 -0.1593 -0.0492 0.6266 -0.0641 0.1386 -0.4842 -0.4096 -0.4863 0.0333 48 O23 3d1- 0.2916 0.1394 -0.4882 0.0377 0.2505 0.2538 0.1138 -0.4671 0.3348 -0.2097 49 O23 3d0 0.0457 0.1968 0.0717 -0.2709 -0.0748 0.2907 -1.0023 -0.1500 -0.0467 -0.0531 50 O23 3d1+ 0.3281 0.0883 -0.1620 0.0242 0.0854 0.0171 -0.1137 0.8180 -0.5858 0.6390 51 O23 3d2+ 0.0184 -0.1457 -0.0950 -0.6325 -0.0451 0.0601 0.1412 -0.5577 -0.7973 0.0273 52 N12 1s 0.0474 0.0208 -0.0365 0.0085 -0.2426 -0.0198 0.0238 0.0026 0.0010 -0.0124 53 N12 2px -0.0718 0.0135 0.0738 -0.0036 0.3785 0.0276 -0.0534 -0.0053 -0.0039 0.0385 54 N12 2px 0.1615 0.1708 0.0361 -0.0051 -0.6656 -0.0559 0.1480 0.0559 -0.0770 0.0413 55 N12 2py -0.0962 -0.0073 0.1509 -0.0127 0.6652 0.0534 -0.0948 -0.0112 -0.0037 0.0300 56 N12 2py 0.3135 0.3065 0.0649 -0.0296 -1.2004 -0.0906 0.1664 0.0012 0.0547 -0.0991 57 N12 2pz -0.0657 -0.0155 0.1378 -0.0239 0.5435 0.0500 -0.0764 -0.0091 -0.0031 0.0177 58 N12 2pz 0.2422 0.2639 0.0588 0.0331 -1.0013 -0.0843 0.0868 0.0041 0.0087 -0.2506 59 N3 2py 0.0130 -0.0139 0.0096 -0.0012 0.0038 0.0024 -0.0012 0.0000 0.0000 -0.0170 60 N3 2py 0.0151 0.0068 0.0007 -0.0065 -0.0253 0.0020 -0.0477 0.0094 -0.0462 -0.0879 61 N45 1s 0.0012 -0.0508 0.0475 0.0210 -0.0087 0.2342 0.0761 0.0113 0.0020 0.0432 62 N45 2px -0.0212 0.1401 -0.0572 -0.0212 0.0182 -0.3367 -0.1238 -0.0207 -0.0032 -0.0802 63 N45 2px -0.1462 0.0911 0.0716 0.0249 -0.0402 0.6589 0.3244 -0.0446 0.0130 0.0268 64 N45 2py -0.0769 0.2268 -0.1343 -0.0431 0.0273 -0.5891 -0.2200 -0.0336 -0.0061 -0.1104 65 N45 2py -0.2655 0.1634 0.1592 0.0428 -0.0631 1.2727 0.4562 0.1141 0.0123 0.2519 66 N45 2pz 0.0720 -0.1846 0.1314 0.0449 -0.0172 0.4960 0.1851 0.0278 0.0051 0.0867 67 N45 2pz 0.2115 -0.1750 -0.1290 -0.0914 0.0165 -0.9656 -0.2922 -0.0488 -0.0058 -0.3548 68 N6 2py -0.0197 -0.0082 -0.0181 -0.0027 -0.0023 -0.0070 -0.0038 -0.0003 0.0000 0.0137 69 N6 2py -0.0059 0.0064 0.0126 0.0005 0.0033 0.0453 -0.0382 -0.0494 -0.0018 0.1023 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0023 0.0022 0.0022 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0198 -0.0373 -0.0380 0.0441 -0.0252 -0.0140 0.0080 0.0194 0.0008 0.0133 2 FE1 2py 0.2152 -0.4229 -0.4328 0.5355 -0.3056 -0.1652 0.0938 0.2410 0.0058 0.1957 3 FE1 2py -0.2717 0.5242 0.5324 -0.6832 0.4056 0.2360 -0.1345 -0.3308 -0.0171 -0.3737 4 FE1 2py 0.1609 -0.0857 -0.0182 0.5319 -0.1069 -0.4273 0.2516 0.3391 0.1577 1.5515 5 FE1 2py 0.0999 -0.0231 -0.0079 0.0927 0.0282 -0.0263 0.0185 -0.0163 0.0117 0.0684 6 FE1 3d2- 0.1594 0.0873 0.0742 -0.0546 0.0074 0.0261 -0.0145 -0.0449 0.0140 0.1233 7 FE1 3d2- -0.3823 -0.2757 -0.2453 0.1578 -0.0655 -0.0605 0.0330 0.1243 -0.0464 -0.5020 8 FE1 3d2- 0.2068 0.1347 0.1001 -0.0547 0.0318 0.1355 -0.0815 -0.0927 -0.0547 0.1406 9 FE1 3d1- -0.1022 0.0337 0.0305 -0.0475 0.0315 -0.0132 0.0082 0.0137 0.0079 0.1999 10 FE1 3d1- 0.2420 -0.1710 -0.1670 0.1411 -0.1460 0.0473 -0.0295 -0.0307 -0.0309 -0.8058 11 FE1 3d1- -0.1528 -0.0896 -0.1594 -0.0638 -0.0095 0.0839 -0.0459 0.0150 -0.0446 0.5167 12 FE1 4f3- 0.0003 -0.0053 -0.0002 0.0010 0.0002 0.5023 0.8612 0.0009 -0.0038 0.0000 13 FE1 4f2- -0.0858 -0.1521 -0.1518 0.1856 -0.1667 0.5804 -0.3389 -0.6240 0.0312 0.1127 14 FE1 4f1- 0.1093 -0.3588 -0.5609 -0.4928 0.5197 0.0072 -0.0059 -0.0321 0.0013 0.0412 15 FE2 2py 0.0186 -0.0128 -0.0160 -0.0444 -0.0640 0.0054 -0.0032 0.0114 -0.0030 -0.0124 16 FE2 2py 0.2041 -0.1392 -0.1796 -0.5224 -0.7577 0.0676 -0.0403 0.1488 -0.0536 -0.1827 17 FE2 2py -0.2567 0.1701 0.2334 0.6494 0.9517 -0.1104 0.0657 -0.2066 0.1079 0.3255 18 FE2 2py 0.1814 0.0724 -0.1115 -0.4410 -0.3927 0.3646 -0.2144 0.1843 -0.4245 -1.0280 19 FE2 2py 0.0849 0.0184 -0.0057 -0.0874 -0.0184 0.0193 -0.0145 -0.0167 0.0070 -0.0660 20 FE2 3d2- 0.1841 0.0465 -0.0071 0.0837 0.0831 0.0029 -0.0010 -0.0260 0.0116 -0.0659 21 FE2 3d2- -0.4457 -0.1523 -0.0057 -0.2371 -0.2752 -0.0225 0.0103 0.0785 -0.0204 0.2273 22 FE2 3d2- 0.2727 0.0935 -0.0021 0.1457 0.0951 -0.0707 0.0507 -0.0242 0.1314 0.3293 23 FE2 3d1- 0.1095 -0.0064 -0.0321 -0.0457 -0.0666 -0.0139 0.0082 0.0023 0.0340 0.1036 24 FE2 3d1- -0.2698 0.0719 0.1207 0.1497 0.2727 0.0639 -0.0370 -0.0187 -0.1273 -0.3847 25 FE2 3d1- 0.2290 0.0506 -0.0948 -0.0331 0.0204 0.1141 -0.0615 0.0043 -0.0522 0.1506 26 FE2 4f3- -0.0556 0.3757 -0.3508 0.0147 -0.1150 -0.3759 0.2190 -0.4581 -0.5595 0.0191 27 FE2 4f2- 0.0965 -0.2004 0.2104 0.0257 0.1253 0.2915 -0.1750 0.2952 -0.7985 0.1006 28 FE2 4f1- 0.0977 -0.6199 0.4828 -0.0726 -0.0383 -0.3499 0.2011 -0.4207 -0.0702 -0.0342 29 H23 1s -0.1519 0.0241 0.0572 -0.0299 0.1297 0.0090 -0.0049 -0.0528 0.0055 0.0674 30 H23 1s -0.1074 0.1549 0.0589 0.1120 -0.1030 0.0193 -0.0088 0.2071 -0.0891 -0.3421 31 O1 2py -0.0845 -0.0229 -0.0239 0.0025 -0.0530 -0.0049 0.0141 0.0454 -0.0234 0.0220 32 O1 2py 0.1702 0.0406 0.0451 -0.0166 0.1182 0.0132 -0.0212 -0.1152 0.0513 -0.0725 33 O1 2py -0.3193 -0.0841 -0.0159 -0.0421 -0.0058 -0.0107 -0.0328 -0.0124 0.0382 -0.1695 34 O1 3d2- -0.6038 -0.0832 -0.0271 -0.0117 -0.0540 -0.0347 0.0560 0.1314 -0.0884 0.0310 35 O1 3d1- -0.0341 0.0621 0.0728 -0.1606 -0.0663 0.0734 -0.0720 -0.0478 -0.0659 -0.1434 36 O23 1s 0.3400 0.4735 0.4063 0.0162 0.5535 0.0563 -0.0285 -0.1195 -0.0679 0.4170 37 O23 1s 0.5704 0.6252 0.5299 0.0175 0.6320 0.0330 -0.0143 -0.0161 -0.1707 0.7307 38 O23 2px 0.0922 -0.0311 -0.0503 -0.0073 -0.0481 -0.0036 0.0210 -0.0385 0.0248 0.0143 39 O23 2px -0.2241 0.1848 0.1862 0.0373 0.1705 0.0177 -0.0309 0.1143 -0.0940 0.1205 40 O23 2px 0.1627 0.1433 0.1061 0.0575 0.1066 0.0147 -0.0676 0.0036 0.0359 0.2728 41 O23 2py 0.0004 -0.1271 -0.1115 -0.0131 -0.1909 -0.0216 0.0010 0.0514 0.0208 0.0597 42 O23 2py -0.0628 0.4373 0.3819 0.0423 0.5378 0.0593 -0.0185 -0.0672 -0.0861 0.0820 43 O23 2py -0.3590 0.1258 0.1107 -0.0036 0.1395 0.0558 0.0087 -0.0854 0.0280 0.1023 44 O23 2pz 0.0114 -0.0185 -0.0757 0.0730 0.0753 0.0744 -0.0426 -0.0017 -0.0805 -0.2918 45 O23 2pz -0.0147 0.0814 0.2248 -0.1632 -0.1636 -0.2961 0.1715 0.0346 0.3035 1.3479 46 O23 2pz 0.0323 -0.1253 -0.1155 0.4710 0.1488 -0.1803 0.1215 0.0379 0.1349 1.2859 47 O23 3d2- -0.3993 0.0897 0.2088 -0.0509 0.3559 -0.0035 -0.0344 -0.0869 0.0067 0.1440 48 O23 3d1- -0.0103 0.2394 0.2950 -0.7518 -0.3100 0.1253 -0.0392 -0.0476 0.0395 0.6487 49 O23 3d0 0.5388 0.2602 0.1089 0.1057 0.0297 0.0384 -0.0213 0.0387 -0.0199 0.0245 50 O23 3d1+ 0.0159 0.1092 0.0462 -0.2499 -0.1141 -0.0900 -0.0004 -0.0112 0.0479 0.5455 51 O23 3d2+ -0.4360 -0.2025 -0.1080 0.0212 -0.2548 -0.0620 -0.0284 0.2434 -0.0589 -0.0475 52 N12 1s -0.0034 0.0296 0.0312 -0.0359 0.0211 0.0063 -0.0036 -0.0167 0.0025 -0.0195 53 N12 2px -0.0210 -0.0728 -0.0663 0.0795 -0.0429 -0.0189 0.0133 0.0373 -0.0042 0.0550 54 N12 2px -0.0709 -0.0252 -0.0266 0.0210 -0.0308 -0.0265 0.0616 0.0520 0.0186 0.0722 55 N12 2py 0.0144 -0.1247 -0.1193 0.1518 -0.0863 -0.0480 0.0250 0.0746 -0.0035 0.1613 56 N12 2py 0.0169 0.0311 0.0284 0.0230 0.0196 -0.0349 -0.0015 0.0080 0.0176 -0.1245 57 N12 2pz 0.0253 -0.0974 -0.0945 0.1049 -0.0633 -0.0260 0.0141 0.0463 -0.0060 0.1028 58 N12 2pz 0.0719 0.0310 0.0467 0.0048 0.0137 -0.0483 0.0260 0.0261 0.0122 0.0010 59 N3 2py 0.0230 0.0007 -0.0009 0.0054 -0.0052 -0.0046 0.0045 0.0058 0.0031 0.0177 60 N3 2py 0.0682 0.0389 0.0381 -0.0105 0.0351 0.0377 0.0029 -0.0394 -0.0067 -0.1417 61 N45 1s 0.0096 0.0062 0.0064 0.0242 0.0379 0.0011 -0.0010 -0.0083 -0.0046 -0.0118 62 N45 2px -0.0417 -0.0218 -0.0201 -0.0641 -0.0870 -0.0010 -0.0007 0.0191 0.0036 0.0012 63 N45 2px -0.0716 -0.0045 -0.0154 -0.0505 -0.0702 0.0228 -0.0167 0.0214 -0.0955 -0.1661 64 N45 2py -0.0215 -0.0340 -0.0385 -0.1192 -0.1666 0.0124 -0.0061 0.0422 -0.0041 -0.0361 65 N45 2py 0.0725 0.0185 0.0115 -0.0421 -0.0257 0.0532 -0.0329 0.0310 -0.0455 -0.0339 66 N45 2pz 0.0066 0.0312 0.0315 0.0868 0.1255 0.0034 -0.0019 -0.0256 -0.0058 0.0119 67 N45 2pz -0.1372 -0.0006 0.0356 0.0482 0.0602 -0.0506 0.0272 -0.0336 0.0824 0.1200 68 N6 2py 0.0251 0.0030 -0.0033 -0.0042 -0.0085 0.0041 -0.0034 0.0022 -0.0157 -0.0182 69 N6 2py 0.0958 0.0343 -0.0015 0.0211 0.0396 -0.0148 0.0112 -0.0308 0.0081 0.1268 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0008 -0.0044 0.0029 -0.0035 0.0001 0.0012 0.0016 -0.0022 0.0012 0.0010 2 FE1 2py 0.0086 -0.0601 0.0412 -0.0382 -0.0357 0.0416 0.0492 -0.0665 0.0432 -0.0160 3 FE1 2py -0.0165 0.0986 -0.1401 0.0542 0.0564 -0.0842 -0.0968 0.1373 -0.0861 0.0171 4 FE1 2py 0.2225 0.4217 1.7629 0.1982 -0.0567 0.4915 0.0073 -0.1932 0.0571 0.1504 5 FE1 2py -0.0351 -0.0786 -0.0924 -0.0503 -0.0324 0.1311 -0.0360 0.0357 -0.0095 -0.0419 6 FE1 3d2- 0.0430 -0.0099 -0.0095 0.0408 0.0195 0.0844 -0.0157 0.0230 -0.0126 -0.0207 7 FE1 3d2- -0.2160 -0.0498 -0.0820 -0.2330 -0.0732 -0.3471 0.1028 -0.1337 0.0847 0.0674 8 FE1 3d2- 0.6785 -0.1455 -0.6380 0.4204 0.2377 1.0258 -0.2465 0.3749 -0.2196 -0.0334 9 FE1 3d1- 0.0990 0.0480 0.0685 0.0475 -0.0043 -0.0584 -0.0107 0.0148 -0.0139 0.0226 10 FE1 3d1- -0.4235 -0.3483 -0.4229 -0.3125 -0.0021 0.2085 0.1158 -0.1442 0.1168 -0.0975 11 FE1 3d1- 0.4634 0.0459 -0.9689 0.1286 0.0367 -1.2554 -0.1314 0.4194 -0.2079 -0.2335 12 FE1 4f3- -0.0005 -0.0014 -0.0007 0.0000 -0.0028 -0.0020 -0.0198 -0.0008 0.0176 -0.0048 13 FE1 4f2- 0.0147 0.0580 0.1261 0.0341 -0.0362 -0.0067 -0.0014 -0.0088 0.0000 -0.0043 14 FE1 4f1- 0.0180 0.0736 0.0680 0.0633 0.0139 0.0391 -0.0056 -0.0012 -0.0001 0.0072 15 FE2 2py 0.0090 -0.0028 -0.0056 0.0006 0.0001 -0.0014 0.0016 -0.0014 0.0012 0.0038 16 FE2 2py 0.1706 -0.0533 -0.0558 0.0258 -0.0208 -0.0732 0.0410 -0.0294 0.0263 -0.0842 17 FE2 2py -0.3148 0.0637 0.1373 -0.0899 0.0360 0.1459 -0.0861 0.0622 -0.0563 0.1495 18 FE2 2py 1.3281 0.6413 -0.9106 1.0342 -0.2192 -0.5722 0.0881 0.1305 -0.0010 -0.4547 19 FE2 2py -0.0457 -0.1680 0.0292 -0.0447 -0.0776 -0.1459 -0.0493 0.1394 -0.0978 -0.3983 20 FE2 3d2- 0.1009 -0.0105 0.0308 0.0202 0.0872 -0.0525 -0.0109 0.0292 -0.0147 -0.0104 21 FE2 3d2- -0.4356 -0.0518 -0.1159 -0.1657 -0.3495 0.2136 0.0673 -0.1486 0.0816 0.0039 22 FE2 3d2- 0.4025 -0.2806 0.5908 0.1272 1.2750 -0.6494 -0.2313 0.3883 -0.2726 0.3367 23 FE2 3d1- -0.2176 -0.0560 -0.0147 -0.0291 0.0318 -0.0433 0.0136 -0.0062 0.0072 -0.0296 24 FE2 3d1- 0.8707 0.3809 0.0666 0.2432 -0.1233 0.1765 -0.1059 0.0990 -0.0741 0.1228 25 FE2 3d1- -0.5088 0.2065 -0.9323 0.7872 0.5955 -1.2454 0.3098 -0.1316 0.1387 0.1266 26 FE2 4f3- -0.0136 -0.0059 0.0075 -0.0039 0.0088 -0.0010 0.0097 -0.0054 -0.0233 -0.0079 27 FE2 4f2- -0.1087 -0.0932 0.0471 -0.0800 0.0590 0.0109 -0.0082 0.0080 -0.0148 -0.0040 28 FE2 4f1- 0.0495 0.0795 -0.0063 0.0760 0.0163 -0.0229 0.0003 0.0079 -0.0021 0.0002 29 H23 1s -0.0055 1.4343 -0.1709 -1.0863 0.3235 0.0715 -0.3188 0.3830 -0.2325 -0.1465 30 H23 1s -0.7896 1.0082 1.0016 2.7077 -0.3924 0.1350 -0.5975 0.7639 -0.5550 0.5910 31 O1 2py 0.0685 0.0452 0.0047 0.0808 0.2569 0.0329 0.0990 0.0249 0.1118 0.2196 32 O1 2py -0.2024 -0.1617 -0.0575 -0.2958 -0.6630 -0.0869 -0.2467 -0.0329 -0.2766 -0.6410 33 O1 2py -0.3935 0.1425 -0.0750 -0.3168 -0.0535 -0.0354 0.3285 0.0353 0.5100 0.6670 34 O1 3d2- 0.1026 0.0734 0.0640 0.1015 -0.0407 -0.0322 0.0224 -0.0755 0.0026 0.0111 35 O1 3d1- 0.0446 0.0041 -0.0435 0.0198 0.0429 -0.1037 -0.0233 0.0091 0.0300 0.0042 36 O23 1s 1.2307 0.3054 0.3248 0.2794 -0.0232 -0.1926 0.6025 -0.7807 0.5032 0.1105 37 O23 1s 1.9505 0.6154 0.6157 0.3160 -0.0927 -0.4264 1.3786 -1.8064 1.1698 0.1604 38 O23 2px -0.0633 -0.3310 -0.1231 -0.3755 -0.2546 -0.0313 0.1697 0.0777 0.1925 -0.2990 39 O23 2px 0.4319 1.3473 0.5246 1.1898 0.7229 0.1186 -0.5192 -0.0413 -0.5666 0.9103 40 O23 2px 0.5222 0.1133 0.2450 0.4643 0.0388 0.1600 0.0181 1.1533 0.2711 -0.8031 41 O23 2py 0.0462 -0.4682 -0.2671 -0.4577 0.2304 -0.0183 0.1662 -0.3598 0.1083 0.0723 42 O23 2py 0.3049 1.9810 0.9444 1.3964 -0.4513 0.0915 -0.6319 1.1486 -0.4555 -0.1211 43 O23 2py 0.1702 0.5276 0.0167 0.2934 0.7295 0.1805 -0.3877 -0.0893 -0.5402 1.1044 44 O23 2pz 0.1973 0.1425 -0.5449 0.1516 -0.0480 -0.0488 0.0605 -0.0223 0.0458 0.0635 45 O23 2pz -0.6960 -0.3725 1.8824 -0.4772 0.1145 0.2817 -0.1843 0.0334 -0.1371 -0.1342 46 O23 2pz -0.3021 0.3180 -0.5982 0.1776 0.6469 -0.9964 0.2218 -0.2035 0.2238 0.9503 47 O23 3d2- 0.4784 -0.6063 0.1061 0.3391 -0.1902 -0.0547 0.1149 -0.0898 0.0941 -0.0388 48 O23 3d1- -0.2191 0.0239 0.0612 0.0271 -0.0014 0.0308 0.0319 -0.0115 -0.0288 0.0438 49 O23 3d0 0.1152 0.6148 0.0677 -0.0914 -0.0569 0.0053 -0.0981 0.1228 -0.0694 -0.1230 50 O23 3d1+ -0.1776 0.0026 0.0801 -0.0062 -0.0521 0.1294 -0.0590 -0.0101 0.0597 0.0231 51 O23 3d2+ -0.1602 0.4309 0.0251 -0.0811 0.0271 -0.0048 0.0074 0.0570 0.0355 -0.0143 52 N12 1s -0.0334 0.0036 -0.0009 -0.0220 -0.0207 -0.0168 0.0099 -0.0017 -0.0012 -0.0020 53 N12 2px 0.0632 -0.0181 -0.1699 0.0812 0.1453 0.4618 0.5208 0.4207 -0.2345 -0.1845 54 N12 2px -0.1294 0.0935 0.2561 -0.0714 -0.0290 -0.1162 0.5585 0.1488 -0.1642 -0.2316 55 N12 2py 0.1077 0.0277 0.1194 0.0534 0.1000 0.1514 -0.2471 -0.3638 0.2567 -0.1867 56 N12 2py -0.1812 0.0646 0.3931 -0.1035 0.0513 0.0590 -0.0706 -0.4914 0.3759 -0.1142 57 N12 2pz 0.0891 -0.0905 -0.2648 -0.0522 -0.1621 -0.5011 -0.1414 0.3091 -0.2411 0.3291 58 N12 2pz -0.1471 0.0021 0.2459 -0.0753 -0.1946 0.0990 -0.0059 -0.0547 -0.0337 0.4206 59 N3 2py -0.0094 0.0510 0.2747 -0.0677 -0.0997 -0.1945 0.4660 -0.0221 0.0016 0.1840 60 N3 2py 0.0140 -0.0143 0.0533 -0.0146 0.0483 0.2238 0.3602 -0.0378 -0.0336 0.2708 61 N45 1s -0.0280 0.0037 -0.0061 -0.0224 -0.0298 0.0078 -0.0042 0.0015 0.0027 0.0094 62 N45 2px 0.0346 -0.0736 0.1390 -0.0145 0.3017 -0.1810 -0.1078 0.4996 0.5169 -0.2079 63 N45 2px 0.0377 0.1214 -0.1337 -0.0136 -0.3401 0.1696 -0.0270 0.2173 0.5399 -0.3055 64 N45 2py 0.1363 0.0422 -0.0667 0.1060 0.1035 -0.1218 0.1543 -0.2991 -0.2290 -0.2836 65 N45 2py -0.1101 0.1657 -0.3655 0.2110 -0.1376 -0.1099 0.2915 -0.4016 -0.0510 -0.2454 66 N45 2pz -0.0797 0.1470 -0.2011 0.2338 0.1945 -0.3304 0.2205 -0.1507 0.1805 -0.4467 67 N45 2pz -0.0001 -0.0739 0.2097 -0.1387 -0.0332 0.2360 0.0038 0.0403 0.0093 -0.5746 68 N6 2py 0.0374 0.0762 -0.1320 0.0521 -0.2247 0.0946 0.0679 -0.0024 0.4245 0.2280 69 N6 2py -0.0852 -0.0351 -0.0541 0.1047 0.2255 -0.1959 0.0174 0.0481 0.2956 0.3110 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0008 0.0054 0.0035 0.0088 0.0064 0.0042 -0.0073 -0.0029 0.0315 -0.0207 2 FE1 2py -0.0195 -0.1244 -0.0542 -0.1990 -0.0607 -0.0182 0.0003 -0.0043 -0.0056 0.0103 3 FE1 2py 0.0363 0.2382 0.1107 0.4668 0.1389 0.0439 -0.0088 0.0039 0.0392 -0.0526 4 FE1 2py -0.2066 -0.9237 -0.9598 -2.2210 -0.9734 0.0272 -0.0455 -0.1940 -0.1534 0.4922 5 FE1 2py -0.1364 -0.6494 -0.1845 -0.5209 -0.4825 0.4766 0.2555 0.4896 -0.2351 -0.2521 6 FE1 3d2- 0.0123 0.0259 0.0026 -0.0310 0.0453 0.0629 0.0027 0.0050 -0.0175 -0.0013 7 FE1 3d2- -0.0646 -0.1585 0.0079 0.1863 -0.2523 -0.3814 -0.0186 -0.0411 0.0952 0.0070 8 FE1 3d2- 0.1490 0.4463 -0.2418 0.0167 2.0580 2.3623 0.0047 0.2171 -0.0002 -0.2143 9 FE1 3d1- 0.0022 0.0256 0.0086 0.0084 -0.0263 -0.0377 0.0087 0.0167 -0.0128 -0.0065 10 FE1 3d1- -0.0209 -0.1615 -0.0347 -0.0041 0.1829 0.1693 -0.0500 -0.0962 0.0886 0.0242 11 FE1 3d1- 0.0122 0.0971 0.9685 2.0731 -1.1915 -1.0201 0.0864 0.0290 -0.4564 -0.3614 12 FE1 4f3- -0.0244 0.0076 0.0017 -0.0022 0.0019 0.0009 0.0209 -0.0057 0.0028 0.0018 13 FE1 4f2- 0.0103 0.0090 0.0061 -0.0726 -0.0161 -0.0075 0.0023 0.0079 0.0095 0.0065 14 FE1 4f1- -0.0027 -0.0078 -0.0085 -0.0468 0.0038 -0.0025 -0.0047 -0.0172 -0.0088 0.0105 15 FE2 2py -0.0023 -0.0054 -0.0112 -0.0009 -0.0110 0.0039 -0.0041 0.0026 0.0359 -0.0026 16 FE2 2py 0.0501 0.0721 0.2045 0.0128 0.0880 -0.0067 0.0022 -0.0044 -0.0069 -0.0107 17 FE2 2py -0.0962 -0.1299 -0.4566 -0.0222 -0.2061 0.0111 -0.0114 0.0091 0.0501 0.0318 18 FE2 2py 0.3937 0.6277 2.0372 0.6478 1.1019 0.2014 0.0042 -0.1853 -0.2799 -0.3733 19 FE2 2py 0.2697 0.4511 0.6048 0.0744 0.3734 0.5044 -0.0145 0.2478 0.1653 0.3146 20 FE2 3d2- -0.0063 -0.0341 0.0235 -0.0097 -0.0508 0.0524 0.0020 0.0045 -0.0114 0.0120 21 FE2 3d2- 0.0386 0.1696 -0.1339 0.0332 0.2877 -0.3206 -0.0115 -0.0354 0.0601 -0.0680 22 FE2 3d2- -0.1548 -0.3407 0.2949 -0.0107 -2.3078 1.6597 0.0140 0.3175 0.1761 0.2547 23 FE2 3d1- 0.0099 0.0118 0.0229 0.0019 -0.0277 0.0156 -0.0027 -0.0102 0.0047 -0.0163 24 FE2 3d1- -0.0583 -0.0987 -0.1208 0.0179 0.1755 -0.0556 0.0170 0.0577 -0.0507 0.0902 25 FE2 3d1- 0.1430 0.0424 2.2466 0.4927 -0.9469 0.6303 0.0385 0.1530 0.3414 -0.6059 26 FE2 4f3- -0.0245 0.0073 -0.0006 -0.0001 -0.0001 0.0001 -0.0194 0.0068 -0.0046 -0.0012 27 FE2 4f2- -0.0057 0.0233 -0.0525 0.0122 -0.0205 -0.0034 -0.0061 -0.0112 -0.0092 0.0080 28 FE2 4f1- -0.0001 -0.0034 0.0338 0.0006 0.0080 -0.0037 -0.0013 -0.0119 -0.0117 -0.0067 29 H23 1s 0.0275 0.1543 -0.0457 0.1354 -0.0734 0.6568 0.2147 0.5634 -0.2191 0.1250 30 H23 1s -0.1425 -0.2313 -0.4810 0.3556 0.0019 -0.8283 -0.9913 -2.4586 0.8536 -0.4778 31 O1 2py -0.2367 0.1106 0.0427 -0.0626 0.0506 -0.0222 0.0069 0.0330 0.0149 -0.0022 32 O1 2py 0.6329 -0.3019 -0.1962 0.2972 -0.1692 -0.0841 -0.0320 -0.1576 -0.1091 0.0170 33 O1 2py -1.5588 0.6226 -0.4204 0.5145 0.2563 -2.2502 -0.0335 -0.2145 0.1668 -0.0694 34 O1 3d2- 0.1163 -0.0507 0.1159 -0.1584 -0.0001 0.1001 0.0089 0.0252 0.0175 -0.0013 35 O1 3d1- -0.0007 -0.0133 0.0960 0.0599 -0.1193 -0.0049 0.0462 -0.0114 0.0146 0.0060 36 O23 1s 0.1000 -0.0762 0.9984 -1.3588 0.2430 -0.5226 0.0673 0.0442 0.0235 -0.0123 37 O23 1s 0.2539 -0.1832 2.3751 -3.2957 0.5318 -1.0889 0.3026 0.4548 0.0042 0.0269 38 O23 2px -0.2836 0.0225 0.0200 0.0218 -0.0357 -0.0292 -0.0224 -0.0539 -0.0082 -0.0056 39 O23 2px 0.7750 -0.0513 0.0604 -0.2887 0.1254 0.3297 0.0559 0.1599 0.0818 0.0058 40 O23 2px -2.1343 0.3202 0.3408 -0.2419 -0.2050 2.0624 -0.5100 -1.2091 0.2308 -0.1720 41 O23 2py 0.1801 -0.0209 0.0214 -0.0466 0.0361 -0.1287 -0.0044 -0.0327 0.0152 -0.0112 42 O23 2py -0.4854 0.0693 -0.0059 -0.0269 -0.1120 0.5030 -0.0226 -0.0092 -0.0773 0.0362 43 O23 2py 1.0552 -0.1292 -1.0159 0.9698 0.1173 -1.2098 -1.0580 -2.6670 0.7472 -0.4383 44 O23 2pz -0.1150 -0.4154 0.0934 0.1633 0.0836 0.0308 0.0053 0.0078 -0.0124 -0.0314 45 O23 2pz 0.3089 1.1856 -0.6395 -0.8998 -0.5021 -0.1550 -0.0294 -0.0215 0.0566 0.2135 46 O23 2pz -1.2512 -4.0191 -0.3323 0.0581 -3.7174 -0.3550 0.1747 0.2029 -0.1648 0.0933 47 O23 3d2- -0.0852 -0.0180 0.0545 -0.0695 -0.0007 -0.1060 0.0062 0.0038 -0.0285 0.0074 48 O23 3d1- -0.0476 -0.1422 -0.0932 -0.0900 -0.1317 -0.0069 -0.0377 0.0287 -0.0169 -0.0036 49 O23 3d0 0.0187 -0.0115 0.0158 -0.0022 0.0023 -0.1046 0.0110 -0.0130 -0.0837 0.0210 50 O23 3d1+ -0.0191 -0.0641 -0.1680 -0.1238 0.0645 0.0049 0.0846 -0.0250 -0.0029 0.0034 51 O23 3d2+ -0.1504 0.0335 0.1360 -0.1596 0.0020 0.1898 0.0070 0.0332 0.0362 -0.0060 52 N12 1s 0.0088 0.0195 0.0426 0.0844 0.0008 0.0339 -0.3480 -0.5633 0.9373 0.6558 53 N12 2px 0.2417 0.0300 0.1083 -0.0250 -0.2966 -0.1786 0.5782 0.0636 0.3610 0.0054 54 N12 2px 0.3171 -0.1009 0.2241 0.0078 -0.8529 -0.8523 -0.8949 -0.2388 -0.5065 0.0855 55 N12 2py -0.1269 -0.0802 0.1127 0.4791 0.0137 0.1565 -0.3127 0.1529 0.1138 -0.0187 56 N12 2py -0.2295 -0.3042 -0.0299 -0.0827 -0.1992 -0.0603 0.3692 -0.3993 -0.0051 0.2320 57 N12 2pz -0.0051 0.1267 -0.1796 -0.3622 0.1978 0.0626 -0.1197 -0.3744 -0.1684 0.2014 58 N12 2pz 0.0121 0.2082 -0.3969 -0.9441 0.6490 0.1856 0.0723 0.3996 0.4895 -0.1216 59 N3 2py 0.0601 -0.1418 -0.0688 0.3297 0.2433 0.2342 0.3062 -0.2006 -0.1455 0.0504 60 N3 2py 0.0777 -0.1880 -0.2428 -0.0006 0.6150 0.6761 -0.4390 0.3693 0.2751 -0.0681 61 N45 1s -0.0091 -0.0297 -0.0697 -0.0199 -0.0384 0.0331 -0.0814 -0.3792 0.4082 -1.2435 62 N45 2px 0.3017 -0.2764 -0.1158 -0.0514 0.2993 -0.1136 -0.4071 0.4350 0.2471 -0.1261 63 N45 2px 0.3501 -0.2165 -0.2326 -0.0615 0.9162 -0.5805 0.5809 -0.8058 -0.4377 0.0795 64 N45 2py -0.1463 0.2398 -0.5042 -0.0501 -0.1446 0.1632 0.2639 -0.0702 0.1634 -0.0767 65 N45 2py -0.0578 0.3737 0.0991 0.0090 0.2201 -0.0629 -0.3944 0.0073 -0.2156 -0.1674 66 N45 2pz 0.0683 0.1371 -0.4674 -0.0933 0.1079 -0.0136 0.0671 0.3532 0.3067 0.1642 67 N45 2pz 0.0648 0.1819 -1.0237 -0.1854 0.4703 -0.0258 -0.1072 -0.4776 -0.5511 0.0589 68 N6 2py 0.2153 0.2577 -0.1865 0.0334 -0.3519 0.1623 -0.2745 -0.0772 -0.2769 0.0188 69 N6 2py 0.2223 0.2757 0.2032 0.0761 -0.6937 0.4754 0.4014 0.1970 0.4834 -0.0687 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0174 -0.0405 -0.0199 0.1071 0.0147 0.4685 1.0467 -0.3729 -0.3013 2 FE1 2py 0.0010 -0.0056 -0.0031 0.0261 -0.0016 0.3175 0.7194 -0.2558 -0.2250 3 FE1 2py 0.0208 -0.0399 -0.0183 0.0796 0.0302 -0.1822 -0.4294 0.1467 0.1688 4 FE1 2py -0.0113 -0.0913 0.0797 -0.6356 -0.1482 -0.3453 0.3059 -0.5794 -0.5686 5 FE1 2py -0.0845 0.2531 0.1383 -0.0469 0.0465 1.3519 -0.5292 1.9647 -2.6610 6 FE1 3d2- 0.0003 0.0020 -0.0003 -0.0056 0.0015 0.0010 -0.0015 0.0016 -0.0030 7 FE1 3d2- -0.0113 0.0130 0.0264 0.0457 -0.0173 0.0050 0.0084 -0.0103 0.0137 8 FE1 3d2- 0.2900 -0.6464 -1.3822 -0.0193 0.4809 -0.3884 0.0019 -0.4447 0.6399 9 FE1 3d1- 0.0018 0.0000 0.0042 -0.0027 -0.0019 -0.0007 0.0004 0.0050 -0.0019 10 FE1 3d1- -0.0159 0.0109 -0.0672 0.0250 0.0223 0.0175 0.0031 -0.0261 0.0210 11 FE1 3d1- 0.0870 -0.0338 1.1696 0.7267 -0.1300 -0.1738 -0.0771 -0.3047 0.5967 12 FE1 4f3- -0.0160 -0.0078 0.0000 -0.0004 -0.0003 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0033 0.0072 -0.0079 -0.0053 -0.0025 -0.0022 0.0036 -0.0018 0.0030 14 FE1 4f1- -0.0022 0.0012 0.0095 0.0024 -0.0005 -0.0036 0.0004 -0.0011 -0.0004 15 FE2 2py 0.0104 -0.0288 0.0134 -0.0660 0.0921 0.9436 -0.5538 -0.5485 0.2157 16 FE2 2py 0.0038 -0.0061 0.0048 -0.0196 0.0227 0.6440 -0.3836 -0.3817 0.1642 17 FE2 2py 0.0050 -0.0252 0.0062 -0.0369 0.0698 -0.3763 0.2344 0.2320 -0.1302 18 FE2 2py 0.1193 -0.2040 0.0044 0.3228 -0.4880 -0.1297 -0.3728 -0.7206 0.3563 19 FE2 2py 0.0733 0.0072 -0.1372 0.1374 -0.2532 0.7267 0.9270 1.2526 3.1263 20 FE2 3d2- 0.0018 -0.0009 0.0028 0.0057 -0.0021 -0.0009 0.0015 -0.0004 0.0046 21 FE2 3d2- -0.0190 0.0258 -0.0323 -0.0435 0.0015 0.0156 -0.0034 0.0039 -0.0227 22 FE2 3d2- 0.2725 -0.6071 1.1849 0.4063 0.5425 -0.3351 -0.1811 -0.3035 -0.7256 23 FE2 3d1- -0.0032 0.0039 0.0053 -0.0008 0.0062 0.0010 0.0013 -0.0020 -0.0056 24 FE2 3d1- 0.0191 -0.0256 -0.0670 -0.0014 -0.0398 -0.0178 -0.0107 0.0089 0.0326 25 FE2 3d1- 0.0790 -0.0556 1.0847 0.7091 -0.2116 0.1275 -0.0166 0.0939 0.6945 26 FE2 4f3- -0.0197 -0.0085 -0.0011 0.0001 -0.0010 0.0000 0.0000 -0.0003 0.0005 27 FE2 4f2- -0.0003 -0.0062 -0.0077 -0.0015 0.0009 0.0006 0.0034 0.0018 0.0033 28 FE2 4f1- -0.0009 0.0009 -0.0061 -0.0023 0.0003 -0.0010 -0.0028 -0.0011 0.0006 29 H23 1s -0.2106 0.6048 -0.0085 0.0569 0.1967 0.0033 0.0201 0.0660 0.0578 30 H23 1s 1.2370 -3.3903 0.0457 -0.3931 -1.0156 -1.0235 -0.3421 -1.2563 -0.4194 31 O1 2py -0.0013 0.0115 -0.0044 -0.0052 -0.0098 -0.0136 -0.0019 -0.0228 0.0010 32 O1 2py 0.0351 -0.0081 0.0302 0.0306 0.0536 0.0918 0.0112 0.1638 0.0033 33 O1 2py -0.5415 0.0608 0.0419 -0.2185 -0.4887 -0.5536 -0.0969 -0.8816 -0.1138 34 O1 3d2- 0.0202 0.0182 -0.0021 -0.0038 -0.0067 0.0174 0.0044 0.0115 0.0007 35 O1 3d1- 0.0038 -0.0032 0.0455 0.0125 0.0005 0.0013 -0.0098 -0.0032 -0.0005 36 O23 1s -0.1656 0.3910 0.0345 -0.1167 -0.3420 0.2181 0.0484 0.1984 0.0340 37 O23 1s -0.6454 1.5954 0.1126 -0.3372 -0.8849 0.8353 0.2296 0.6923 0.1302 38 O23 2px -0.0011 -0.0022 0.0059 0.0080 0.0169 0.0363 0.0099 0.0120 -0.0037 39 O23 2px 0.1307 -0.1122 -0.0307 -0.0811 -0.1496 -0.1995 -0.0487 -0.1859 -0.0164 40 O23 2px 0.1449 -2.6054 -0.0288 0.0516 0.1075 -0.9615 -0.2673 -1.2616 -0.2680 41 O23 2py -0.0147 0.0228 -0.0001 0.0037 0.0111 0.0362 0.0145 -0.0245 -0.0040 42 O23 2py 0.1061 -0.3306 0.0143 -0.0716 -0.1662 -0.1612 -0.0642 0.0081 -0.0169 43 O23 2py 1.5936 -3.1753 -0.0024 -0.4302 -0.6751 -2.7886 -0.6578 -3.9717 -0.7462 44 O23 2pz 0.0017 0.0112 -0.0449 0.0557 -0.0273 0.0029 -0.0023 -0.0026 0.0085 45 O23 2pz -0.0201 -0.0366 0.2745 -0.4578 0.1806 -0.0460 0.1395 0.0366 -0.0869 46 O23 2pz -0.0830 0.3181 1.0589 1.4750 -0.2754 0.1192 -0.5367 0.1799 -2.7096 47 O23 3d2- -0.0219 -0.0078 0.0033 -0.0008 -0.0088 0.0085 -0.0013 0.0189 0.0042 48 O23 3d1- -0.0089 0.0173 0.0095 -0.0027 0.0037 0.0001 -0.0178 0.0035 -0.0450 49 O23 3d0 -0.0232 0.0561 0.0102 -0.0075 -0.0272 -0.0008 -0.0009 -0.0048 0.0022 50 O23 3d1+ -0.0020 0.0104 -0.0450 -0.0164 0.0054 -0.0017 0.0022 0.0062 -0.0234 51 O23 3d2+ -0.0410 -0.0126 -0.0031 -0.0014 -0.0064 0.0158 0.0059 0.0032 0.0002 52 N12 1s -0.3108 0.4971 -0.1515 -0.1185 -0.0052 0.0886 -0.0501 0.1555 -0.2446 53 N12 2px -0.4007 -0.2214 -0.3840 0.0196 0.0599 -0.0232 -0.0028 -0.0141 -0.0058 54 N12 2px 0.6668 0.5090 1.1830 -0.0289 -0.2373 0.0404 0.0763 -0.0393 0.0611 55 N12 2py 0.2191 0.1557 0.0127 -0.4950 -0.2195 0.0656 0.0218 0.0692 -0.1106 56 N12 2py -0.4449 -0.2086 -0.0889 1.0437 0.4749 -0.4292 0.0281 -0.5790 0.5176 57 N12 2pz -0.0743 0.1234 0.2805 0.5033 0.2085 0.0568 -0.0328 0.0750 -0.0466 58 N12 2pz 0.0962 -0.2415 -0.9140 -1.3110 -0.4091 -0.3490 0.2287 -0.5095 0.3491 59 N3 2py -0.2683 -0.0685 0.3476 -0.2427 -0.1719 0.0531 0.0187 0.0473 -0.0343 60 N3 2py 0.4894 0.0833 -1.0978 0.5136 0.4664 -0.2534 -0.0648 -0.2623 0.1672 61 N45 1s -0.2341 0.4371 0.1571 0.0670 -0.0383 0.0195 0.0657 0.0804 0.2540 62 N45 2px -0.4732 -0.2432 0.3159 0.0728 0.0675 -0.0249 -0.0128 -0.0187 -0.0041 63 N45 2px 0.7559 0.5782 -1.0067 -0.2644 -0.2670 0.0991 -0.0233 -0.0118 -0.0772 64 N45 2py 0.2835 0.1841 0.0063 0.2320 -0.4615 0.0524 -0.0063 0.0186 0.0902 65 N45 2py -0.5444 -0.2652 0.0561 -0.5006 1.0097 -0.3024 -0.1513 -0.3831 -0.5979 66 N45 2pz 0.0887 -0.0843 0.2583 0.3034 -0.4686 -0.0346 -0.0666 -0.0814 -0.0892 67 N45 2pz -0.1568 0.1537 -0.8562 -0.8346 1.0048 0.1827 0.3543 0.4750 0.5178 68 N6 2py -0.3152 -0.0455 -0.2781 0.0782 -0.3334 0.0522 0.0053 0.0273 0.0511 69 N6 2py 0.5857 -0.0063 0.9089 -0.0687 0.8182 -0.2447 -0.0496 -0.1828 -0.2382 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1144 2.3193 0.4596 0.9328 1.8305 3.6585 0.0627 0.0314 0.0623 0.0306 2px 2.0863 2.1937 0.0000 0.0000 1.5230 3.6269 0.6067 0.3496 0.5640 1.1378 2pz 2.2658 2.4354 0.0000 0.0000 1.6103 3.2611 1.2623 1.5756 1.1538 0.5742 3d0 1.9603 1.6656 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1194 0.8082 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0506 1.1182 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0893 2.1770 0.0000 0.0000 1.9108 3.2322 1.8329 -0.0146 1.7317 -0.0176 3d2- 1.0372 1.1432 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1281 1.2021 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8666 15.0770 0.4596 0.9328 6.8970 13.8235 3.7646 1.9421 3.5118 1.7250 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16649330 0.00000000 -3.89156684 Total nuclear -0.00113384 0.00000000 1.78579106 Total 0.16535946 0.00000000 -2.10577578 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.26837039 0.00000000 1.75077890 -214.26718122 0.00000000 -453.47994458 Total nuclear 184.04612900 0.00000000 -0.00006862 184.03777158 0.00000000 456.90697283 Total -29.22224139 0.00000000 1.75071029 -30.22940964 0.00000000 3.42702825 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01756858) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.60519251 0.00000000 2.62616836 119.10697626 0.00000000 -239.71216877 Total nuclear -136.42624321 0.00000000 -0.00010293 -136.43877933 0.00000000 272.86502254 Total -15.82105070 0.00000000 2.62606543 -17.33180307 0.00000000 33.15285377 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000201 -0.00000316 -0.00000115 VJTIP 0.00000275 0.00000091 0.00000366 VJTIM 0.00000214 -0.00000199 0.00000015 ATVX -0.00001073 -0.00000267 -0.00001340 AIVX -0.00000799 -0.00000175 -0.00000974 VJAIP -0.00000570 0.00000153 -0.00000416 VJAIM -0.00000513 0.00000122 -0.00000392 BVATP -0.00000049 -0.00000028 -0.00000077 BVATM -0.00000024 -0.00000104 -0.00000128 BJATP 0.00000363 -0.00000080 0.00000282 BJATM 0.00000262 -0.00000063 0.00000199 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001714 -0.00000866 -0.00002580 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13396.5315915.53 Properties 656.81 715.64 Gradients 507.18 510.85 Total time34173.4342573.95 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.08954435 -0.00002580 -0.00002352 -0.00332527 1 2 1 -0.08954435 -0.00002580 2 -0.00002352 -0.00332527 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.08954435 2 -0.00002466 -0.00332527 Energies and eigenvectors: -305.08954436 -305.00332526 0.99999996 -0.00028603 0.00028603 0.99999996 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3007 u220du 2200 -0.050970 0.002598 3010 u220du 2ud0 -0.115713 0.013389 3017 u220du d20u 0.119715 0.014332 3019 u220du dudu 0.219993 0.048397 3020 u220du uddu 0.155481 0.024174 3022 u220du d02u -0.114207 0.013043 3025 u220du u20d 0.058850 0.003463 3027 u220du duud 0.154251 0.023793 3028 u220du udud 0.071059 0.005049 3030 u220du uudd 0.077608 0.006023 3031 u220du u02d -0.056155 0.003153 3040 u220du 0ud2 0.110581 0.012228 3115 u2dudu 2ud0 0.092557 0.008567 3122 u2dudu d20u -0.095857 0.009189 3124 u2dudu dudu -0.176077 0.031003 3125 u2dudu uddu -0.124457 0.015490 3127 u2dudu d02u 0.091435 0.008360 3132 u2dudu duud -0.123478 0.015247 3133 u2dudu udud -0.056875 0.003235 3135 u2dudu uudd -0.062138 0.003861 3145 u2dudu 0ud2 -0.088480 0.007829 3299 u2uddu dudu 0.053770 0.002891 3395 u202du 2ud0 0.113456 0.012872 3402 u202du d20u -0.117464 0.013798 3404 u202du dudu -0.215815 0.046576 3405 u202du uddu -0.152535 0.023267 3407 u202du d02u 0.112056 0.012557 3410 u202du u20d -0.057751 0.003335 3412 u202du duud -0.151334 0.022902 3413 u202du udud -0.069709 0.004859 3415 u202du uudd -0.076154 0.005799 3416 u202du u02d 0.055104 0.003036 3425 u202du 0ud2 -0.108467 0.011765 4968 u220ud 2ud0 0.066792 0.004461 4969 u220uu 2dd0 -0.054483 0.002968 4978 u220ud d20u -0.069024 0.004764 4980 u220ud dudu -0.126853 0.016092 4981 u220ud uddu -0.089699 0.008046 4982 u220uu dddu -0.131203 0.017214 4984 u220ud d02u 0.065849 0.004336 4989 u220uu d20d -0.060750 0.003691 4991 u220ud duud -0.088968 0.007915 4993 u220uu ddud -0.057711 0.003331 4997 u220uu dudd -0.097783 0.009561 4998 u220uu uddd -0.071769 0.005151 5001 u220uu d02d 0.057950 0.003358 5013 u220ud 0ud2 -0.063829 0.004074 5014 u220uu 0dd2 0.052060 0.002710 5121 u2duud 2ud0 -0.053592 0.002872 5131 u2duud d20u 0.055446 0.003074 5133 u2duud dudu 0.101850 0.010373 5134 u2duud uddu 0.072026 0.005188 5135 u2duuu dddu 0.105066 0.011039 5137 u2duud d02u -0.052885 0.002797 5144 u2duud duud 0.071443 0.005104 5150 u2duuu dudd 0.078265 0.006125 5151 u2duuu uddd 0.057468 0.003303 5166 u2duud 0ud2 0.051228 0.002624 5529 u202ud 2ud0 -0.065489 0.004289 5530 u202uu 2dd0 0.053422 0.002854 5539 u202ud d20u 0.067727 0.004587 5541 u202ud dudu 0.124447 0.015487 5542 u202ud uddu 0.088001 0.007744 5543 u202uu dddu 0.128719 0.016569 5545 u202ud d02u -0.064610 0.004174 5550 u202uu d20d 0.059603 0.003553 5552 u202ud duud 0.087286 0.007619 5554 u202uu ddud 0.056614 0.003205 5558 u202uu dudd 0.095915 0.009200 5559 u202uu uddd 0.070413 0.004958 5562 u202uu d02d -0.056854 0.003232 5574 u202ud 0ud2 0.062610 0.003920 5575 u202uu 0dd2 -0.051065 0.002608 5937 u2uudd 2ud0 -0.076961 0.005923 5938 u2uudu 2dd0 0.062724 0.003934 5947 u2uudd d20u 0.079630 0.006341 5949 u2uudd dudu 0.146332 0.021413 5950 u2uudd uddu 0.103476 0.010707 5951 u2uudu dddu 0.151237 0.022872 5953 u2uudd d02u -0.075972 0.005772 5958 u2uudu d20d 0.069959 0.004894 5960 u2uudd duud 0.102609 0.010529 5962 u2uudu ddud 0.066382 0.004407 5965 u2uudd uudd 0.051665 0.002669 5966 u2uudu dudd 0.112647 0.012689 5967 u2uudu uddd 0.082620 0.006826 5970 u2uudu d02d -0.066737 0.004454 5982 u2uudd 0ud2 0.073568 0.005412 5983 u2uudu 0dd2 -0.059952 0.003594 11497 u2uuud dddu -0.117086 0.013709 11499 u2uuud d20d -0.054262 0.002944 11500 u2uuud ddud -0.051627 0.002665 11502 u2uuud dudd -0.087293 0.007620 11503 u2uuud uddd -0.064178 0.004119 11504 u2uuuu dddd -0.099893 0.009979 11506 u2uuud d02d 0.051764 0.002680 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.061930 0.003835 1676 u22020 2du0 -0.127463 0.016247 1680 u22020 2ud0 -0.059493 0.003539 1683 u22020 2020 0.050561 0.002556 1685 u22020 ud20 -0.065674 0.004313 1701 u22020 u20d 0.161347 0.026033 1703 u22020 20ud 0.054678 0.002990 1705 u22020 udud 0.385848 0.148879 1706 u22020 02ud -0.056911 0.003239 1707 u22020 uudd 0.086755 0.007527 1708 u22020 u02d -0.153643 0.023606 1713 u22020 ud02 0.063126 0.003985 1714 u22020 0202 0.050728 0.002573 1716 u22020 0du2 0.121659 0.014801 1718 u22020 0ud2 0.056796 0.003226 1719 u22020 0022 -0.056184 0.003157 1829 u2du20 2du0 0.101850 0.010373 1838 u2du20 ud20 0.052430 0.002749 1854 u2du20 u20d -0.129083 0.016662 1858 u2du20 udud -0.308635 0.095255 1860 u2du20 uudd -0.069336 0.004807 1861 u2du20 u02d 0.122912 0.015107 1866 u2du20 ud02 -0.050453 0.002546 1869 u2du20 0du2 -0.097289 0.009465 2113 u2ud20 udud 0.094501 0.008930 2234 u20220 2200 0.060617 0.003674 2237 u20220 2du0 0.124756 0.015564 2241 u20220 2ud0 0.058226 0.003390 2246 u20220 ud20 0.064254 0.004129 2262 u20220 u20d -0.158099 0.024995 2264 u20220 20ud -0.053603 0.002873 2266 u20220 udud -0.378068 0.142935 2267 u20220 02ud 0.055787 0.003112 2268 u20220 uudd -0.085006 0.007226 2269 u20220 u02d 0.150577 0.022673 2274 u20220 ud02 -0.061842 0.003824 2277 u20220 0du2 -0.119179 0.014204 2279 u20220 0ud2 -0.055636 0.003095 2280 u20220 0022 0.055050 0.003031 3009 u220du d2u0 0.108520 0.011777 3011 u220du u2d0 -0.062624 0.003922 3114 u2dudu d2u0 -0.086777 0.007530 3116 u2dudu u2d0 0.050077 0.002508 3394 u202du d2u0 -0.106371 0.011315 3396 u202du u2d0 0.061385 0.003768 4494 u2uu20 2dd0 0.092971 0.008644 4501 u2uu20 d20d 0.103763 0.010767 4502 u2uu20 ddud 0.240155 0.057674 4505 u2uu20 dudd 0.066442 0.004415 4506 u2uu20 uddd 0.200158 0.040063 4508 u2uu20 d02d -0.098801 0.009762 4512 u2uu20 0dd2 -0.088788 0.007883 4967 u220ud d2u0 -0.062478 0.003903 4971 u220uu d2d0 0.051098 0.002611 5120 u2duud d2u0 0.050155 0.002516 5528 u202ud d2u0 0.061296 0.003757 5532 u202uu d2d0 -0.050143 0.002514 5936 u2uudd d2u0 0.072113 0.005200 5940 u2uudu d2d0 -0.058908 0.003470 6979 u22002 udud -0.051569 0.002659 7540 u20202 udud 0.050968 0.002598 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2883.58 0.08 SIGMA1 39034 302.50 0.01 CNTRCT 780 1900.72 0.06 SBDIAG 2 10701.84 0.31 PCG 2 725.73 0.02 SIGMA 24 14405.25 0.42 DIADNS 52 734.97 0.02 TRDNS2O 2 413.09 0.01 MKTG3 2 788.33 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34174.14 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Jan 9 10:21:30 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Thu Jan 9 10:21:30 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Thu Jan 9 06:41:52 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Thu Jan 9 06:41:53 CET 2003 Input File: yannick.temp_interpret.15229 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 06:41:53 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0755890395 H23 -2.4500297442 -4.2435686800 0.0755890395 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0755890395 O23 -1.4874033256 -2.5760744676 0.0755890395 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.075589 2.593000 0.000000 0.040000 4 H23 -2.450030 -4.243569 0.075589 -1.296500 -2.245600 0.040000 5 H23 -2.450030 4.243569 0.075589 -1.296500 2.245600 0.040000 6 O1 2.974618 0.000000 0.075589 1.574100 0.000000 0.040000 7 O23 -1.487403 -2.576074 0.075589 -0.787100 -1.363200 0.040000 8 O23 -1.487403 2.576074 0.075589 -0.787100 1.363200 0.040000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.412273 5.478180 0.000000 4 H23 5.412267 5.478174 8.487148 0.000000 5 H23 5.412267 5.478174 8.487148 8.487137 0.000000 6 O1 3.759051 3.853339 1.925442 6.887284 6.887284 0.000000 7 O23 3.759074 3.853362 6.887368 1.925406 6.887248 5.152261 8 O23 3.759074 3.853362 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.417507 9.529646 6.417557 5.702878 10 N12 4.157378 7.928509 6.417507 6.417557 9.529646 5.702878 11 N3 4.157432 7.928538 9.529710 6.417538 6.417538 7.915292 12 N45 7.928509 4.157378 6.529600 9.605490 6.529649 5.828730 13 N45 7.928509 4.157378 6.529600 6.529649 9.605490 5.828730 14 N6 7.928538 4.157432 9.605553 6.529630 6.529630 8.006442 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.915262 5.702966 0.000000 10 N12 5.702966 7.915262 5.847568 0.000000 11 N3 5.702877 5.702877 5.847684 5.847684 0.000000 12 N45 8.006413 5.828817 9.599808 11.240568 11.240628 0.000000 13 N45 5.828817 8.006413 11.240568 9.599808 11.240628 5.847568 14 N6 5.828729 5.828729 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.864052 2.898928 0.000000 4 H23 2.864049 2.898925 4.491206 0.000000 5 H23 2.864049 2.898925 4.491206 4.491200 0.000000 6 O1 1.989204 2.039099 1.018900 3.644594 3.644594 0.000000 7 O23 1.989217 2.039111 3.644639 1.018881 3.644575 2.726459 8 O23 1.989217 2.039111 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.395999 5.042872 3.396025 3.017833 10 N12 2.199990 4.195587 3.395999 3.396025 5.042872 3.017833 11 N3 2.200019 4.195602 5.042906 3.396015 3.396015 4.188592 12 N45 4.195587 2.199990 3.455316 5.083007 3.455342 3.084431 13 N45 4.195587 2.199990 3.455316 3.455342 5.083007 3.084431 14 N6 4.195602 2.200019 5.083040 3.455332 3.455332 4.236827 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.188576 3.017880 0.000000 10 N12 3.017880 4.188576 3.094400 0.000000 11 N3 3.017833 3.017833 3.094461 3.094461 0.000000 12 N45 4.236812 3.084477 5.080000 5.948253 5.948285 0.000000 13 N45 3.084477 4.236812 5.948253 5.080000 5.948285 3.094400 14 N6 3.084431 3.084431 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66950631 au Total Nuclear Potential Energy 375.66950631 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992620 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 55.61 0.02 ONEEL_ 11 127.50 0.05 M1INT 336 0.18 0.00 DRV2EL 1 2005.32 0.72 SORT2 1 581.95 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2776.27 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2005.31 k2 3.01 Seward 2776.27 Communication 0.00 Elapsed times: 1 k4 2812.67 k2 3.06 Seward 7143.54 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70688. AO_ShlQ_Skip 161. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Thu Jan 9 06:53:48 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Thu Jan 9 06:53:49 CET 2003 Input File: yannick.temp_interpret.20349 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 06:53:49 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 06:41:59 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.07559 4 H23 -2.45003 -4.24357 0.07559 5 O1 2.97462 0.00000 0.07559 6 O23 -1.48740 -2.57607 0.07559 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.07559 12 O23 -1.48740 2.57607 0.07559 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.669506 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 26 6 0 -303.56043346 0.00E+00 4 97 1 0.58E-01 -0.49E-02 0.93 0.00 SX NO 17.65 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56007115 0.36E-03 4 97 1 -0.43E-01 0.23E-02 0.92 0.31 SX NO 10.31 3 22 5 0 -303.56062663 -0.56E-03 4 97 1 -0.11E-01 -0.11E-02 0.92 1.22 QN YES 7.51 4 6 5 0 -303.56067244 -0.46E-04 6 102 1 0.79E-03 0.10E-02 0.92 1.02 QN YES 6.05 5 22 5 0 -303.56067609 -0.36E-05 6 102 1 0.43E-03 0.13E-02 0.92 1.17 QN YES 7.51 6 39 5 0 -303.56067768 -0.16E-05 4 97 1 0.34E-03 -0.33E-03 0.92 0.99 QN YES 9.07 7 8 4 0 -303.56067779 -0.12E-06 3 97 1 -0.20E-03 -0.50E-03 0.92 2.50 LS YES 6.23 8 33 4 0 -303.56067773 0.67E-07 4 97 1 -0.69E-03 -0.37E-03 0.92 0.27 LS NO 8.52 9 13 4 0 -303.56067781 -0.80E-07 3 97 1 -0.36E-03 0.43E-03 0.92 1.01 QN YES 6.69 10 34 4 0 -303.56067789 -0.80E-07 4 97 1 -0.11E-03 0.36E-03 0.92 1.29 QN YES 8.61 11 19 4 0 -303.56067791 -0.23E-07 16 23 1 0.24E-04 0.26E-03 0.92 1.28 QN YES 7.24 12 27 4 0 -303.56067792 -0.72E-08 3 97 1 0.34E-04 0.17E-03 0.92 1.22 QN YES 7.97 13 21 4 0 -303.56067792 -0.26E-08 4 97 1 0.20E-04 0.12E-03 0.92 1.45 QN YES 7.42 14 22 3 0 -303.56067792 -0.10E-08 16 18 1 -0.41E-05 -0.41E-04 0.92 1.25 QN YES 7.51 15 18 3 0 -303.56067792 -0.28E-09 3 97 1 -0.51E-05 -0.36E-04 0.92 1.53 QN YES 7.15 16 14 3 0 -303.56067792 -0.19E-09 4 97 1 -0.47E-05 0.18E-04 0.92 1.48 QN YES 6.78 17 10 3 0 -303.56067792 -0.14E-09 15 18 1 0.32E-05 0.22E-04 0.92 1.87 QN YES 6.41 18 10 3 0 -303.56067792 -0.22E-09 3 97 1 0.38E-05 0.31E-04 0.92 1.89 QN YES 6.41 19 10 3 0 -303.56067792 -0.31E-09 3 97 1 0.73E-05 0.50E-04 0.92 1.97 QN YES 6.41 20 10 3 0 -303.56067792 -0.44E-09 3 97 1 0.84E-05 0.51E-04 0.92 1.80 QN YES 6.41 21 8 3 0 -303.56067792 -0.40E-09 4 97 1 0.61E-05 0.29E-04 0.92 1.64 QN YES 6.23 22 6 3 0 -303.56067792 -0.23E-09 4 97 1 0.18E-05 0.18E-04 0.92 1.45 QN YES 6.06 23 3 3 0 -303.56067792 -0.84E-10 3 97 1 -0.15E-05 0.86E-05 0.92 1.46 QN YES 5.77 Convergence after 23 iterations 24 2 3 0 -303.56067792 -0.33E-10 4 97 1 -0.13E-05 0.86E-05 0.92 1.46 QN YES 5.67 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.616013 conf/sym 111111 2222 Coeff Weight 3007 u220du 2200 -0.05053 0.00255 3010 u220du 2ud0 -0.11403 0.01300 3017 u220du d20u 0.12064 0.01456 3019 u220du dudu 0.22025 0.04851 3020 u220du uddu 0.15625 0.02441 3022 u220du d02u -0.11508 0.01324 3025 u220du u20d 0.05959 0.00355 3027 u220du duud 0.15487 0.02398 3028 u220du udud 0.07127 0.00508 3030 u220du uudd 0.07851 0.00616 3031 u220du u02d -0.05685 0.00323 3040 u220du 0ud2 0.10899 0.01188 3115 u2dudu 2ud0 0.09110 0.00830 3122 u2dudu d20u -0.09648 0.00931 3124 u2dudu dudu -0.17606 0.03100 3125 u2dudu uddu -0.12491 0.01560 3127 u2dudu d02u 0.09202 0.00847 3132 u2dudu duud -0.12382 0.01533 3133 u2dudu udud -0.05697 0.00325 3135 u2dudu uudd -0.06278 0.00394 3145 u2dudu 0ud2 -0.08710 0.00759 3299 u2uddu dudu 0.05412 0.00293 3395 u202du 2ud0 0.11178 0.01249 3402 u202du d20u -0.11835 0.01401 3404 u202du dudu -0.21602 0.04666 3405 u202du uddu -0.15325 0.02349 3407 u202du d02u 0.11289 0.01274 3410 u202du u20d -0.05847 0.00342 3412 u202du duud -0.15191 0.02308 3413 u202du udud -0.06990 0.00489 3415 u202du uudd -0.07702 0.00593 3416 u202du u02d 0.05578 0.00311 3425 u202du 0ud2 -0.10688 0.01142 4968 u220ud 2ud0 0.06582 0.00433 4969 u220uu 2dd0 -0.05380 0.00289 4978 u220ud d20u -0.06956 0.00484 4980 u220ud dudu -0.12701 0.01613 4981 u220ud uddu -0.09014 0.00813 4982 u220uu dddu -0.13157 0.01731 4984 u220ud d02u 0.06635 0.00440 4989 u220uu d20d -0.06111 0.00373 4991 u220ud duud -0.08933 0.00798 4993 u220uu ddud -0.05777 0.00334 4997 u220uu dudd -0.09753 0.00951 4998 u220uu uddd -0.07241 0.00524 5001 u220uu d02d 0.05828 0.00340 5013 u220ud 0ud2 -0.06291 0.00396 5014 u220uu 0dd2 0.05142 0.00264 5121 u2duud 2ud0 -0.05275 0.00278 5131 u2duud d20u 0.05581 0.00311 5133 u2duud dudu 0.10184 0.01037 5134 u2duud uddu 0.07229 0.00523 5135 u2duuu dddu 0.10524 0.01107 5137 u2duud d02u -0.05322 0.00283 5144 u2duud duud 0.07164 0.00513 5150 u2duuu dudd 0.07797 0.00608 5151 u2duuu uddd 0.05791 0.00335 5166 u2duud 0ud2 0.05043 0.00254 5529 u202ud 2ud0 -0.06452 0.00416 5530 u202uu 2dd0 0.05274 0.00278 5539 u202ud d20u 0.06824 0.00466 5541 u202ud dudu 0.12457 0.01552 5542 u202ud uddu 0.08842 0.00782 5543 u202uu dddu 0.12905 0.01666 5545 u202ud d02u -0.06509 0.00424 5550 u202uu d20d 0.05994 0.00359 5552 u202ud duud 0.08762 0.00768 5554 u202uu ddud 0.05666 0.00321 5558 u202uu dudd 0.09565 0.00915 5559 u202uu uddd 0.07103 0.00505 5562 u202uu d02d -0.05717 0.00327 5574 u202ud 0ud2 0.06170 0.00381 5575 u202uu 0dd2 -0.05042 0.00254 5937 u2uudd 2ud0 -0.07582 0.00575 5938 u2uudu 2dd0 0.06193 0.00383 5947 u2uudd d20u 0.08023 0.00644 5949 u2uudd dudu 0.14647 0.02145 5950 u2uudd uddu 0.10396 0.01081 5951 u2uudu dddu 0.15162 0.02299 5953 u2uudd d02u -0.07653 0.00586 5958 u2uudu d20d 0.07035 0.00495 5960 u2uudd duud 0.10299 0.01061 5962 u2uudu ddud 0.06643 0.00441 5965 u2uudd uudd 0.05225 0.00273 5966 u2uudu dudd 0.11233 0.01262 5967 u2uudu uddd 0.08334 0.00695 5970 u2uudu d02d -0.06710 0.00450 5982 u2uudd 0ud2 0.07249 0.00526 5983 u2uudu 0dd2 -0.05920 0.00350 11497 u2uuud dddu -0.11739 0.01378 11499 u2uuud d20d -0.05457 0.00298 11500 u2uuud ddud -0.05166 0.00267 11502 u2uuud dudd -0.08705 0.00758 11503 u2uuud uddd -0.06474 0.00419 11504 u2uuuu dddd -0.09989 0.00998 11506 u2uuud d02d 0.05205 0.00271 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.505342 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.06140 0.00377 1676 u22020 2du0 -0.12570 0.01580 1680 u22020 2ud0 -0.05846 0.00342 1683 u22020 2020 0.05035 0.00254 1685 u22020 ud20 -0.06527 0.00426 1701 u22020 u20d 0.16277 0.02649 1703 u22020 20ud 0.05309 0.00282 1705 u22020 udud 0.38725 0.14996 1706 u22020 02ud -0.05527 0.00305 1707 u22020 uudd 0.08671 0.00752 1708 u22020 u02d -0.15497 0.02401 1713 u22020 ud02 0.06275 0.00394 1714 u22020 0202 0.05053 0.00255 1716 u22020 0du2 0.11999 0.01440 1718 u22020 0ud2 0.05582 0.00312 1719 u22020 0022 -0.05570 0.00310 1829 u2du20 2du0 0.10031 0.01006 1838 u2du20 ud20 0.05205 0.00271 1854 u2du20 u20d -0.13006 0.01692 1858 u2du20 udud -0.30937 0.09571 1860 u2du20 uudd -0.06921 0.00479 1861 u2du20 u02d 0.12382 0.01533 1866 u2du20 ud02 -0.05009 0.00251 1869 u2du20 0du2 -0.09584 0.00918 2113 u2ud20 udud 0.09534 0.00909 2234 u20220 2200 0.06008 0.00361 2237 u20220 2du0 0.12300 0.01513 2241 u20220 2ud0 0.05720 0.00327 2246 u20220 ud20 0.06385 0.00408 2262 u20220 u20d -0.15946 0.02543 2264 u20220 20ud -0.05204 0.00271 2266 u20220 udud -0.37935 0.14391 2267 u20220 02ud 0.05417 0.00293 2268 u20220 uudd -0.08494 0.00722 2269 u20220 u02d 0.15184 0.02306 2274 u20220 ud02 -0.06146 0.00378 2277 u20220 0du2 -0.11752 0.01381 2279 u20220 0ud2 -0.05466 0.00299 2280 u20220 0022 0.05456 0.00298 3009 u220du d2u0 0.10874 0.01182 3011 u220du u2d0 -0.06275 0.00394 3114 u2dudu d2u0 -0.08684 0.00754 3116 u2dudu u2d0 0.05011 0.00251 3394 u202du d2u0 -0.10656 0.01135 3396 u202du u2d0 0.06149 0.00378 4494 u2uu20 2dd0 0.09178 0.00842 4501 u2uu20 d20d 0.10434 0.01089 4502 u2uu20 ddud 0.24022 0.05770 4505 u2uu20 dudd 0.06596 0.00435 4506 u2uu20 uddd 0.20122 0.04049 4508 u2uu20 d02d -0.09933 0.00987 4512 u2uu20 0dd2 -0.08766 0.00768 4967 u220ud d2u0 -0.06261 0.00392 4971 u220uu d2d0 0.05121 0.00262 5120 u2duud d2u0 0.05019 0.00252 5528 u202ud d2u0 0.06141 0.00377 5532 u202uu d2d0 -0.05024 0.00252 5936 u2uudd d2u0 0.07224 0.00522 5940 u2uudu d2d0 -0.05901 0.00348 6979 u22002 udud -0.05172 0.00267 7540 u20202 udud 0.05110 0.00261 Natural orbitals and occupation numbers for root 1 sym 1: 1.022064 1.999990 1.013999 0.977938 1.000000 0.986008 sym 2: 1.010535 1.020898 0.979102 0.989465 Natural orbitals and occupation numbers for root 2 sym 1: 1.000014 1.984809 1.015739 0.990070 1.863618 0.145661 sym 2: 1.001972 1.095330 0.997200 0.905589 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56067792 RASSCF energy for state 2 -303.50534246 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.511E-05 Max non-diagonal density matrix element 0.861E-05 Maximum BLB matrix element -0.134E-05 (orbital pair 4, 97 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.61601339 a.u. root number 2 E = -303.50534246 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8230 -4.5253 -3.2539 -3.2502 -2.9667 -2.9658 -1.5535 -1.5324 -0.9731 -0.8948 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0005 -0.0007 0.0192 0.0039 -0.0325 -0.0221 2 FE1 1s 0.0009 0.7577 -0.0005 -0.0002 0.0012 -0.0024 0.0402 0.0081 -0.0686 -0.0489 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0024 0.0283 0.0061 -0.0570 -0.0319 4 FE1 1s 0.0018 0.0259 0.0085 0.0009 0.0017 -0.0063 -0.0642 -0.0152 0.0651 -0.0054 5 FE1 1s -0.0074 -0.0156 0.0330 0.0136 -0.0012 0.0035 0.0126 0.0186 -0.0833 0.0779 6 FE1 1s -0.0001 0.0000 0.0038 0.0013 0.0002 -0.0016 0.0038 0.0016 0.0058 -0.0473 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1052 -0.0349 0.0010 -0.0048 -0.0004 -0.0054 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.6958 -0.2307 0.0070 -0.0333 -0.0030 -0.0379 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3769 -0.1243 0.0026 -0.0120 -0.0019 -0.0184 10 FE1 2px -0.0024 0.0002 0.0008 -0.0037 -0.0059 -0.0020 -0.0044 0.0215 0.0028 0.0308 11 FE1 2px 0.0007 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0067 -0.0010 -0.0001 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0345 -0.1044 -0.0052 -0.0011 0.0076 0.0018 13 FE1 2pz -0.0001 -0.0008 -0.0050 -0.0018 0.2284 -0.6909 -0.0358 -0.0074 0.0534 0.0124 14 FE1 2pz -0.0001 0.0002 -0.0029 -0.0010 0.1266 -0.3811 -0.0149 -0.0029 0.0231 -0.0030 15 FE1 2pz -0.0001 -0.0051 -0.0125 -0.0032 0.0008 -0.0021 0.0145 0.0030 -0.0089 0.0989 16 FE1 2pz 0.0009 0.0033 -0.0098 -0.0037 -0.0004 0.0026 -0.0070 -0.0051 0.0215 0.0605 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0001 -0.0007 0.0015 -0.0076 0.0018 0.1315 0.0030 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0011 0.0003 -0.0003 -0.0020 0.0010 0.0540 -0.0065 19 FE1 3d0 0.0016 0.0025 -0.0014 -0.0011 0.0024 -0.0066 0.0006 -0.0030 0.0186 -0.1167 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0031 -0.0134 -0.0104 -0.0320 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0024 -0.0108 -0.0043 -0.0155 22 FE1 3d1+ 0.0037 0.0000 -0.0005 0.0008 -0.0001 -0.0002 0.0006 -0.0049 -0.0006 -0.0210 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 -0.0023 0.0104 0.0017 0.0153 24 FE1 3d2+ -0.0008 0.0000 0.0001 0.0000 0.0004 0.0000 -0.0013 0.0080 0.0002 0.0074 25 FE1 3d2+ 0.0031 -0.0001 0.0001 -0.0025 -0.0007 0.0002 -0.0002 -0.0019 -0.0008 -0.0133 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0013 -0.0023 -0.0005 -0.0001 -0.0002 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0042 0.0021 -0.0001 0.0006 0.0000 0.0009 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0009 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0016 0.0007 0.0002 -0.0006 0.0201 0.0044 -0.0490 0.0404 31 FE2 1s 0.7789 -0.0011 0.0024 0.0012 0.0001 -0.0003 0.0434 0.0096 -0.1073 0.0852 32 FE2 1s 0.5027 -0.0003 0.0042 0.0013 0.0015 -0.0040 0.0311 0.0069 -0.0860 0.0862 33 FE2 1s 0.0094 -0.0017 -0.0084 -0.0021 -0.0041 0.0112 -0.0993 -0.0214 0.1929 -0.0783 34 FE2 1s 0.0027 0.0078 -0.0358 -0.0135 0.0014 -0.0031 0.0046 -0.0148 0.0189 -0.0585 35 FE2 1s 0.0009 0.0005 -0.0035 -0.0015 0.0000 0.0007 -0.0014 -0.0012 0.0083 0.0266 36 FE2 2px 0.0000 0.0000 0.0362 -0.1067 0.0001 0.0001 0.0008 -0.0041 -0.0002 -0.0051 37 FE2 2px -0.0002 0.0000 0.2403 -0.7098 0.0009 0.0003 0.0059 -0.0292 -0.0014 -0.0366 38 FE2 2px 0.0006 0.0000 0.1224 -0.3618 0.0006 0.0002 0.0020 -0.0085 -0.0013 -0.0165 39 FE2 2px 0.0019 -0.0001 0.0001 0.0026 -0.0001 -0.0002 -0.0056 0.0243 0.0019 0.0383 40 FE2 2px -0.0049 0.0001 -0.0013 0.0005 -0.0003 -0.0001 -0.0038 0.0125 0.0067 0.0572 41 FE2 2pz -0.0003 0.0000 0.1065 0.0360 0.0004 -0.0012 0.0048 0.0010 -0.0070 -0.0055 42 FE2 2pz -0.0019 0.0003 0.7080 0.2397 0.0028 -0.0083 0.0338 0.0069 -0.0501 -0.0392 43 FE2 2pz -0.0020 0.0000 0.3642 0.1234 0.0014 -0.0042 0.0103 0.0022 -0.0077 -0.0394 44 FE2 2pz 0.0001 -0.0027 -0.0146 -0.0043 -0.0034 0.0093 -0.0397 -0.0096 0.0273 0.1960 45 FE2 2pz 0.0006 0.0020 -0.0104 -0.0040 0.0005 -0.0013 -0.0005 -0.0029 -0.0228 0.1100 46 FE2 3d0 0.0016 0.0007 -0.0006 -0.0001 0.0001 -0.0001 -0.0021 0.0000 0.0295 0.0154 47 FE2 3d0 0.0017 -0.0002 -0.0025 -0.0010 -0.0016 0.0043 -0.0033 -0.0009 0.0200 0.0080 48 FE2 3d0 -0.0073 -0.0018 -0.0041 0.0028 -0.0011 0.0028 0.0019 0.0048 -0.0185 0.1143 49 FE2 3d1+ 0.0074 -0.0001 -0.0001 0.0029 0.0000 0.0000 0.0006 0.0076 -0.0025 0.0221 50 FE2 3d1+ 0.0044 -0.0001 -0.0004 0.0020 -0.0004 -0.0002 0.0002 0.0068 -0.0023 0.0005 51 FE2 3d1+ 0.0062 -0.0002 -0.0007 0.0029 0.0004 0.0002 0.0030 -0.0127 -0.0047 -0.0357 52 FE2 3d2+ 0.0071 -0.0001 0.0004 0.0011 0.0004 0.0001 0.0010 0.0040 -0.0049 -0.0056 53 FE2 3d2+ 0.0040 -0.0001 0.0001 0.0006 0.0000 0.0000 0.0006 0.0032 -0.0032 -0.0095 54 FE2 3d2+ 0.0015 0.0001 -0.0001 0.0013 -0.0005 -0.0002 0.0007 0.0012 0.0019 -0.0111 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0004 0.0000 0.0001 0.0007 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0012 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0000 -0.0007 -0.0001 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 -0.0001 0.0000 0.0002 -0.0823 0.0858 -0.1244 -0.1344 60 H1 1s -0.0025 -0.0008 0.0005 0.0013 0.0005 0.0000 -0.0041 0.0154 -0.0453 -0.0483 61 H23 1s 0.0021 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1014 -0.1224 -0.2341 0.0826 62 H23 1s 0.0026 -0.0018 0.0024 -0.0002 0.0000 -0.0008 0.0003 -0.0157 -0.0891 -0.0083 63 O1 1s -0.0023 -0.0006 -0.0024 0.0014 0.0044 -0.0018 0.3167 -0.2995 -0.0075 -0.0479 64 O1 1s 0.0013 -0.0007 0.0053 -0.0025 -0.0044 0.0005 -0.3720 0.3597 0.0161 0.0924 65 O1 2px -0.0052 -0.0004 -0.0032 0.0012 0.0038 -0.0016 -0.0239 0.0421 -0.2686 -0.2924 66 O1 2px -0.0043 0.0006 -0.0035 -0.0007 0.0023 -0.0017 -0.0099 0.0174 -0.2164 -0.2449 67 O1 2px 0.0012 0.0019 -0.0001 -0.0007 0.0002 0.0009 -0.0225 0.0077 -0.0182 -0.0579 68 O1 2pz -0.0107 0.0007 -0.0033 0.0007 -0.0038 0.0007 -0.0067 0.0230 -0.0038 0.1601 69 O1 2pz -0.0075 -0.0002 -0.0035 0.0014 -0.0033 0.0004 -0.0052 0.0153 0.0005 0.1275 70 O1 2pz -0.0019 0.0016 -0.0044 -0.0002 0.0015 -0.0026 -0.0033 0.0096 0.0373 -0.0815 71 O1 3d0 0.0002 0.0001 0.0000 -0.0004 -0.0003 -0.0005 0.0039 -0.0041 0.0057 0.0059 72 O1 3d1+ 0.0003 -0.0003 0.0013 -0.0008 0.0015 -0.0005 -0.0005 0.0004 0.0022 0.0005 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0008 0.0006 -0.0128 0.0122 -0.0070 -0.0079 74 O23 1s 0.0010 -0.0013 -0.0022 -0.0027 -0.0014 -0.0070 0.4187 0.4502 -0.0080 0.0065 75 O23 1s -0.0001 -0.0011 0.0056 0.0065 0.0033 0.0046 -0.4880 -0.5359 0.0218 -0.0393 76 O23 2px -0.0012 0.0006 0.0015 0.0010 -0.0003 0.0027 0.0059 0.0272 0.2562 0.0037 77 O23 2px 0.0000 -0.0005 0.0032 -0.0006 -0.0015 0.0016 0.0011 0.0085 0.2044 -0.0170 78 O23 2px 0.0060 -0.0020 0.0015 -0.0023 0.0013 -0.0005 0.0171 0.0029 0.0123 -0.0764 79 O23 2py -0.0038 0.0010 0.0022 0.0031 0.0015 0.0054 0.0130 0.0384 0.4322 -0.1940 80 O23 2py -0.0015 -0.0007 0.0040 0.0023 0.0016 0.0037 0.0030 0.0155 0.3472 -0.1740 81 O23 2py -0.0015 -0.0035 0.0017 0.0004 0.0006 -0.0016 0.0309 0.0214 0.0203 -0.0360 82 O23 2pz 0.0068 0.0008 -0.0015 -0.0021 0.0018 0.0046 0.0099 -0.0159 -0.0455 0.1420 83 O23 2pz 0.0053 -0.0007 -0.0020 -0.0039 0.0020 0.0036 0.0073 -0.0088 -0.0284 0.1249 84 O23 2pz 0.0117 0.0028 -0.0078 -0.0069 0.0010 -0.0053 0.0053 -0.0230 0.0594 -0.3066 85 O23 3d2- 0.0004 0.0003 0.0011 0.0003 -0.0004 0.0013 -0.0145 -0.0156 -0.0109 0.0058 86 O23 3d1- -0.0007 0.0006 -0.0011 -0.0018 0.0009 0.0019 0.0006 0.0007 -0.0034 0.0052 87 O23 3d0 0.0000 0.0002 -0.0006 0.0002 0.0006 -0.0005 0.0047 0.0057 0.0107 -0.0062 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0003 -0.0003 0.0009 0.0001 0.0001 -0.0021 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0011 0.0083 0.0096 0.0068 -0.0016 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0006 -0.0018 -0.0015 -0.0009 0.0067 0.0135 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0003 0.0014 0.0022 0.0019 -0.0152 -0.0333 92 N12 2px -0.0010 -0.0005 -0.0009 0.0001 0.0017 0.0015 0.0034 -0.0045 -0.0089 -0.0488 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0007 0.0026 0.0042 0.0018 -0.0266 -0.0600 94 N12 2py 0.0008 -0.0006 -0.0017 -0.0015 0.0006 0.0014 0.0029 0.0021 -0.0125 -0.0768 95 N12 2pz -0.0005 0.0001 -0.0001 0.0000 0.0007 0.0019 0.0038 0.0017 -0.0200 -0.0504 96 N12 2pz -0.0012 -0.0012 0.0009 -0.0001 -0.0002 0.0045 0.0014 0.0028 -0.0219 -0.0426 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0001 -0.0010 0.0001 0.0026 0.0059 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0005 -0.0018 0.0001 0.0080 0.0165 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0013 -0.0003 -0.0001 -0.0022 0.0196 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0004 0.0032 0.0000 -0.0122 -0.0303 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0037 0.0015 0.0038 -0.0006 -0.0149 -0.0343 102 N45 1s -0.0001 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0034 0.0032 0.0233 -0.0488 103 N45 2px 0.0042 -0.0001 0.0013 0.0016 0.0001 0.0000 0.0067 -0.0087 -0.0550 0.1195 104 N45 2px 0.0040 -0.0003 0.0023 0.0037 0.0006 0.0006 0.0101 -0.0219 -0.0493 0.0733 105 N45 2py 0.0072 -0.0001 0.0023 0.0030 0.0002 0.0000 0.0118 -0.0163 -0.0951 0.2045 106 N45 2py 0.0028 -0.0002 0.0033 0.0044 -0.0004 0.0005 0.0107 -0.0109 -0.0730 0.1687 107 N45 2pz -0.0058 0.0001 -0.0017 -0.0025 -0.0002 0.0000 -0.0103 0.0132 0.0780 -0.1638 108 N45 2pz -0.0081 0.0003 -0.0035 -0.0013 -0.0002 -0.0003 -0.0008 0.0179 0.0750 -0.1852 109 N6 1s 0.0025 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0043 0.0090 -0.0474 110 N6 2px 0.0085 -0.0002 -0.0013 0.0024 0.0002 0.0002 0.0042 -0.0221 0.0416 -0.2352 111 N6 2px 0.0110 -0.0001 -0.0015 0.0022 0.0004 -0.0002 0.0056 -0.0269 0.0299 -0.2293 112 N6 2pz 0.0061 -0.0001 -0.0008 0.0017 0.0002 0.0001 0.0027 -0.0160 0.0294 -0.1659 113 N6 2pz 0.0064 -0.0001 -0.0016 0.0026 0.0003 0.0001 0.0069 -0.0168 0.0270 -0.1827 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8862 -0.8125 -0.8032 -0.7701 -0.7561 -0.7240 -0.7118 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9906 1.0135 1 FE1 1s -0.0223 -0.0405 0.0120 0.0021 0.0129 -0.0052 0.0035 -0.0003 -0.0015 0.0002 2 FE1 1s -0.0487 -0.0769 0.0233 0.0034 0.0226 -0.0100 0.0048 -0.0004 -0.0032 0.0015 3 FE1 1s -0.0335 -0.1055 0.0290 0.0087 0.0449 -0.0225 0.0097 -0.0012 -0.0029 -0.0043 4 FE1 1s -0.0021 0.0636 0.0064 0.0266 0.0630 0.1767 0.1117 0.0067 0.0054 0.0182 5 FE1 1s 0.0113 -0.1451 -0.1117 -0.1170 -0.2916 -0.3647 -0.2180 -0.0178 0.0400 -0.0020 6 FE1 1s -0.0473 0.0029 -0.0047 -0.0021 0.0323 -0.0005 0.0653 -0.0037 0.0017 -0.0014 7 FE1 2px 0.0059 -0.0024 -0.0050 0.0059 -0.0004 0.0044 -0.0034 -0.0003 -0.0018 -0.0007 8 FE1 2px 0.0416 -0.0170 -0.0354 0.0418 -0.0028 0.0314 -0.0238 -0.0019 -0.0130 -0.0052 9 FE1 2px 0.0186 -0.0101 -0.0105 0.0263 0.0062 0.0308 -0.0303 0.0024 -0.0064 0.0043 10 FE1 2px -0.0334 0.0184 0.0362 -0.0024 0.0042 -0.0158 0.0020 0.0045 0.0697 0.0114 11 FE1 2px 0.0165 0.0455 0.0261 -0.1105 -0.0382 -0.1344 0.1400 -0.0171 -0.0375 -0.0256 12 FE1 2pz 0.0019 -0.0032 0.0013 0.0025 0.0073 0.0024 0.0044 0.0000 0.0001 0.0002 13 FE1 2pz 0.0134 -0.0227 0.0089 0.0177 0.0516 0.0169 0.0313 0.0002 0.0009 0.0016 14 FE1 2pz -0.0035 -0.0318 0.0122 0.0178 0.0568 0.0212 0.0396 0.0001 0.0015 0.0013 15 FE1 2pz 0.0997 0.0461 -0.0328 -0.0650 -0.2156 -0.1634 -0.1989 -0.0012 -0.0092 -0.0289 16 FE1 2pz 0.0745 0.1154 -0.0090 0.0026 -0.0995 0.0378 -0.1247 0.0095 -0.0096 -0.0015 17 FE1 3d0 -0.0274 -0.2183 0.0939 -0.1629 -0.4936 0.5127 0.2728 -0.0095 0.0310 0.0700 18 FE1 3d0 -0.0180 -0.0836 0.0356 -0.0654 -0.1935 0.2099 0.1199 -0.0046 0.0132 0.0285 19 FE1 3d0 -0.0994 0.0589 0.0240 0.0631 0.0883 0.2030 0.0789 0.0093 -0.0009 0.0220 20 FE1 3d1+ 0.0390 0.0121 -0.0335 0.0040 0.0248 -0.0656 0.0124 -0.1761 -0.0089 0.5656 21 FE1 3d1+ 0.0199 0.0086 -0.0206 -0.0121 0.0013 -0.0536 0.0352 -0.0619 -0.0114 0.1825 22 FE1 3d1+ 0.0255 0.0044 0.0149 -0.1433 -0.0163 -0.1426 0.1722 -0.0399 -0.0836 -0.0604 23 FE1 3d2+ -0.0188 0.0069 0.0393 0.0355 -0.0092 0.0095 -0.0162 -0.8609 0.0195 -0.1268 24 FE1 3d2+ -0.0090 0.0022 0.0237 0.0388 -0.0061 0.0192 -0.0246 -0.2624 0.0177 -0.0345 25 FE1 3d2+ 0.0025 -0.0027 0.0781 -0.0182 0.0395 0.0262 -0.0284 0.0131 -0.0566 0.0260 26 FE1 4f0 0.0004 0.0009 -0.0003 0.0000 0.0011 -0.0002 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0011 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0010 -0.0001 -0.0015 -0.0010 0.0003 0.0009 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0005 -0.0001 0.0003 0.0010 0.0007 0.0010 -0.0001 0.0001 0.0001 30 FE2 1s 0.0337 0.0025 0.0008 0.0016 0.0049 0.0103 0.0107 0.0000 0.0191 0.0019 31 FE2 1s 0.0704 0.0115 -0.0007 0.0036 0.0091 0.0221 0.0221 0.0000 0.0362 0.0037 32 FE2 1s 0.0738 -0.0153 0.0113 0.0038 0.0172 0.0249 0.0291 0.0000 0.0231 0.0042 33 FE2 1s -0.0615 -0.1399 -0.0010 -0.0520 -0.1139 -0.1915 -0.1606 -0.0035 -0.0131 -0.0295 34 FE2 1s 0.0055 0.2046 0.1006 0.1265 0.2738 0.3783 0.2005 0.0189 -0.0374 0.0062 35 FE2 1s 0.0292 0.0257 -0.0045 -0.0072 -0.0432 -0.0060 -0.0641 0.0027 -0.0039 0.0000 36 FE2 2px 0.0054 0.0033 0.0112 -0.0017 0.0005 -0.0002 -0.0006 0.0006 0.0019 0.0000 37 FE2 2px 0.0387 0.0238 0.0811 -0.0125 0.0033 -0.0011 -0.0041 0.0042 0.0142 -0.0002 38 FE2 2px 0.0193 0.0117 0.0399 -0.0082 0.0050 0.0061 -0.0068 0.0021 -0.0163 0.0005 39 FE2 2px -0.0366 -0.0412 -0.1362 -0.0166 -0.0134 -0.0288 0.0413 -0.0249 -0.0616 -0.0173 40 FE2 2px -0.0749 -0.0476 -0.1522 0.0849 -0.0252 0.0008 -0.0063 0.0032 0.1557 -0.0030 41 FE2 2pz -0.0054 0.0084 -0.0020 0.0010 0.0019 0.0025 0.0024 0.0000 0.0008 -0.0003 42 FE2 2pz -0.0388 0.0603 -0.0147 0.0075 0.0134 0.0184 0.0176 0.0002 0.0053 -0.0019 43 FE2 2pz -0.0374 0.0384 -0.0100 0.0052 0.0101 0.0176 0.0184 -0.0003 0.0021 0.0025 44 FE2 2pz 0.1953 -0.1677 0.0401 -0.0482 -0.1255 -0.1539 -0.1507 0.0005 -0.0123 -0.0270 45 FE2 2pz 0.1099 -0.0335 0.0327 -0.0030 0.0113 0.0239 -0.0289 0.0032 -0.0068 -0.0016 46 FE2 3d0 0.0120 0.0207 -0.0012 0.0040 0.0093 0.0471 0.0430 0.0051 0.0060 -0.3609 47 FE2 3d0 0.0097 0.0165 -0.0024 0.0000 -0.0050 0.0149 0.0076 0.0013 0.0014 -0.0909 48 FE2 3d0 0.0954 0.0047 -0.0371 -0.0192 -0.1390 -0.0909 -0.0466 -0.0005 0.0216 -0.0105 49 FE2 3d1+ -0.0138 0.0046 0.0026 -0.0230 0.0130 0.0184 -0.0076 -0.0245 -0.1811 0.2568 50 FE2 3d1+ 0.0044 0.0118 0.0281 -0.0282 0.0119 0.0138 -0.0080 -0.0097 -0.1281 0.0647 51 FE2 3d1+ 0.0565 0.0233 0.1075 -0.1166 0.0157 -0.0395 0.0397 -0.0174 -0.1708 -0.0252 52 FE2 3d2+ 0.0147 -0.0009 -0.0049 0.0458 -0.0224 -0.0135 0.0262 -0.0169 -0.1307 -0.5193 53 FE2 3d2+ 0.0193 0.0052 0.0171 0.0209 -0.0129 -0.0096 0.0192 -0.0059 -0.0896 -0.1237 54 FE2 3d2+ -0.0040 0.0137 -0.0041 0.0705 0.0071 0.0808 -0.0697 0.0127 -0.0508 0.0381 55 FE2 4f0 0.0003 0.0013 0.0004 -0.0001 0.0000 0.0019 0.0014 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0019 0.0001 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0003 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0020 -0.0009 -0.0006 0.0009 0.0001 -0.0008 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0003 -0.0002 -0.0004 -0.0011 -0.0010 0.0000 -0.0002 -0.0001 59 H1 1s 0.1008 -0.0050 -0.0193 -0.0427 -0.0141 0.0354 -0.0042 -0.0040 0.0590 -0.0171 60 H1 1s 0.0094 0.0209 -0.0673 -0.0417 -0.0357 -0.0304 0.0524 -0.0126 0.0706 -0.0293 61 H23 1s -0.1700 0.0155 0.0210 0.0146 -0.0704 0.0222 0.0269 0.0037 -0.0534 0.0077 62 H23 1s -0.0719 0.0713 0.0402 0.0247 -0.0447 0.0662 -0.0605 0.0128 -0.0668 0.0280 63 O1 1s 0.0245 0.0026 -0.0321 -0.0302 -0.0142 0.0024 -0.0006 -0.0175 0.0513 -0.0306 64 O1 1s -0.0625 0.0041 0.0154 0.0571 0.0043 -0.0702 0.0522 0.0343 -0.0306 0.0555 65 O1 2px 0.2122 -0.0033 -0.0546 -0.0897 -0.0279 0.0572 -0.0080 -0.0145 0.1466 -0.0372 66 O1 2px 0.1941 -0.0165 -0.0156 -0.0674 -0.0146 0.0802 -0.0187 -0.0174 0.1039 -0.0452 67 O1 2px 0.0742 -0.0246 0.0678 0.0147 0.0157 0.0831 -0.0657 0.0018 -0.0361 -0.0026 68 O1 2pz -0.0007 0.2656 0.2801 -0.0222 0.1239 0.1219 0.1028 0.0375 0.3117 0.0239 69 O1 2pz 0.0063 0.2182 0.2439 -0.0409 0.0999 0.0889 0.0907 0.0390 0.2337 0.0265 70 O1 2pz -0.1644 0.0535 -0.0191 0.1799 0.1836 0.2656 0.0659 0.0267 0.1251 0.0445 71 O1 3d0 -0.0059 -0.0007 -0.0015 0.0033 0.0000 -0.0043 -0.0003 -0.0010 -0.0048 0.0008 72 O1 3d1+ -0.0041 -0.0023 -0.0014 0.0030 0.0006 0.0015 -0.0008 0.0012 0.0009 0.0022 73 O1 3d2+ 0.0067 -0.0014 -0.0012 -0.0023 -0.0019 0.0024 0.0009 -0.0005 0.0034 -0.0017 74 O23 1s -0.0628 0.0296 0.0202 0.0135 -0.0415 0.0061 -0.0251 0.0179 -0.0430 0.0257 75 O23 1s 0.1134 -0.0150 -0.0102 -0.0161 0.1030 0.0249 -0.0419 -0.0362 0.0190 -0.0451 76 O23 2px 0.0859 -0.0564 -0.1936 -0.5625 0.3302 0.1862 -0.2316 -0.0766 0.0521 -0.0504 77 O23 2px 0.0789 -0.0255 -0.1470 -0.4614 0.2790 0.1644 -0.2183 -0.0800 0.0277 -0.0469 78 O23 2px 0.0589 0.0303 0.1048 -0.0387 0.1102 0.1840 -0.2271 0.0075 -0.1350 0.0424 79 O23 2py 0.3810 -0.0271 0.0562 0.2823 -0.0332 -0.1498 0.1005 0.0270 0.1222 0.0077 80 O23 2py 0.3135 0.0114 0.0488 0.2306 -0.0367 -0.1342 0.0494 0.0231 0.0835 -0.0017 81 O23 2py 0.0413 0.0364 -0.0118 0.0199 -0.0178 -0.0764 0.0411 -0.0080 0.0276 -0.0272 82 O23 2pz 0.2492 0.2645 -0.3872 0.1477 0.1698 0.3053 0.3431 -0.0417 -0.2445 0.0289 83 O23 2pz 0.2009 0.1975 -0.3305 0.1379 0.1326 0.2625 0.2633 -0.0444 -0.1783 0.0217 84 O23 2pz -0.1504 0.1501 0.1236 0.0166 0.3893 0.2812 0.4566 -0.0173 -0.1524 -0.0096 85 O23 3d2- -0.0089 -0.0009 0.0023 0.0015 -0.0049 0.0018 0.0037 0.0015 -0.0030 0.0010 86 O23 3d1- -0.0001 0.0016 -0.0032 0.0010 -0.0007 0.0013 -0.0040 -0.0001 0.0017 0.0016 87 O23 3d0 0.0067 -0.0009 0.0015 -0.0019 0.0039 -0.0041 -0.0054 0.0011 0.0038 -0.0009 88 O23 3d1+ 0.0014 0.0015 0.0001 0.0032 -0.0017 -0.0014 0.0013 0.0025 -0.0002 0.0003 89 O23 3d2+ 0.0033 0.0005 -0.0008 0.0016 0.0015 -0.0026 -0.0002 0.0019 0.0009 -0.0006 90 N12 1s 0.0156 0.0681 -0.0252 -0.0540 -0.0789 -0.0630 0.0009 -0.0035 -0.0051 -0.0068 91 N12 2px -0.0385 -0.1572 0.0642 0.1329 0.1924 0.1494 -0.0064 0.0044 0.0133 0.0237 92 N12 2px -0.0411 -0.1546 0.0424 0.2070 0.1972 0.2501 -0.0863 0.0356 0.0282 0.0487 93 N12 2py -0.0643 -0.2764 0.1034 0.2334 0.3348 0.2671 -0.0158 0.0265 0.0172 0.0339 94 N12 2py -0.0750 -0.2379 0.1216 0.2209 0.3185 0.2900 -0.0080 0.0302 0.0050 0.0583 95 N12 2pz -0.0534 -0.2301 0.0876 0.1882 0.2561 0.2272 -0.0088 0.0138 0.0147 0.0312 96 N12 2pz -0.0574 -0.2760 0.0964 0.2232 0.3457 0.2435 0.0163 0.0302 0.0326 0.0536 97 N3 1s 0.0060 0.0246 -0.0065 0.0294 -0.0238 0.0381 -0.0795 0.0046 0.0034 0.0055 98 N3 2px 0.0172 0.0639 -0.0162 0.0754 -0.0712 0.1083 -0.2105 0.0151 0.0085 0.0122 99 N3 2px 0.0215 0.0243 -0.0049 0.1004 -0.0369 0.1163 -0.2310 0.0282 0.0088 0.0388 100 N3 2pz -0.0333 -0.1229 0.0310 -0.1610 0.1215 -0.2074 0.4238 -0.0317 -0.0160 -0.0388 101 N3 2pz -0.0291 -0.1525 0.0443 -0.1951 0.1626 -0.2636 0.5262 -0.0570 -0.0351 -0.0721 102 N45 1s -0.0769 0.0372 -0.0592 0.0229 0.0006 0.0117 0.0228 0.0005 0.0499 0.0008 103 N45 2px 0.1914 -0.0915 0.1421 -0.0535 -0.0062 -0.0301 -0.0566 -0.0012 -0.1255 -0.0039 104 N45 2px 0.2171 -0.0427 0.2388 -0.1187 -0.0043 -0.0434 -0.0492 -0.0048 -0.1926 -0.0074 105 N45 2py 0.3323 -0.1527 0.2641 -0.1014 -0.0068 -0.0497 -0.1031 -0.0005 -0.2170 0.0024 106 N45 2py 0.2799 -0.1112 0.2017 -0.0636 -0.0343 -0.0361 -0.1066 0.0021 -0.1901 0.0071 107 N45 2pz -0.2710 0.1179 -0.2160 0.0783 0.0054 0.0370 0.0781 -0.0002 0.1785 0.0039 108 N45 2pz -0.3045 0.1947 -0.2462 0.1316 0.0029 0.0842 0.1339 0.0044 0.2106 0.0006 109 N6 1s -0.0086 0.0401 0.0400 -0.0140 0.0109 0.0161 0.0030 -0.0006 -0.0527 0.0014 110 N6 2px -0.0399 0.1986 0.2047 -0.0676 0.0570 0.0825 0.0137 -0.0016 -0.2612 0.0088 111 N6 2px -0.0060 0.1858 0.2471 -0.0720 0.0757 0.0948 0.0066 -0.0004 -0.2888 0.0145 112 N6 2pz -0.0252 0.1378 0.1502 -0.0465 0.0382 0.0550 0.0073 -0.0001 -0.1857 0.0063 113 N6 2pz -0.0270 0.1723 0.1540 -0.0645 0.0448 0.0654 0.0391 -0.0024 -0.2037 0.0025 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2000 -0.1736 -0.1625 -0.1413 -0.1312 -0.1046 -0.0894 Occ. No. 0.9892 1.4321 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0059 -0.0170 -0.0013 0.0002 0.0002 0.0018 -0.0231 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0165 -0.0362 -0.0017 0.0041 0.0003 0.0055 -0.0514 3 FE1 1s -0.0043 -0.0113 -0.0007 -0.0020 -0.0400 -0.0071 -0.0132 0.0015 -0.0029 -0.0484 4 FE1 1s 0.0102 0.0400 -0.0065 -0.0263 0.3589 0.0633 0.1017 -0.0685 0.0850 0.6565 5 FE1 1s 0.0365 0.0080 0.0606 -1.8546 -1.9532 -0.4843 0.3663 0.2886 -3.2625 -0.4516 6 FE1 1s 0.0088 0.0054 0.0029 -0.0822 0.6154 0.0425 -0.9036 -0.1135 -3.3859 -2.1668 7 FE1 2px 0.0018 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0006 8 FE1 2px 0.0128 -0.0022 -0.0015 0.0007 -0.0006 0.0123 -0.0010 -0.0146 0.0030 0.0044 9 FE1 2px -0.0022 -0.0006 -0.0018 0.0011 0.0041 -0.0105 -0.0022 0.0005 0.0032 0.0071 10 FE1 2px -0.0290 -0.0014 0.0418 -0.0093 -0.0457 0.2791 0.0062 -0.0769 -0.0072 -0.0711 11 FE1 2px 0.0308 -0.0036 -0.0128 -0.0503 0.0021 0.1880 -0.3277 2.1990 0.0292 -0.0978 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0006 -0.0003 0.0032 0.0003 -0.0027 0.0003 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0080 -0.0042 -0.0019 0.0231 0.0025 -0.0194 0.0023 14 FE1 2pz 0.0001 0.0019 0.0006 -0.0102 0.0166 0.0023 -0.0108 -0.0023 0.0003 0.0258 15 FE1 2pz -0.0046 -0.0445 -0.0006 0.0394 -0.1932 -0.0393 0.1941 0.0679 -0.1238 -0.3379 16 FE1 2pz -0.0187 -0.0146 -0.0132 0.6171 0.7833 0.2123 -1.1943 -0.2425 2.4847 1.3976 17 FE1 3d0 -0.0301 0.0568 0.0069 -0.0006 -0.0207 -0.0045 0.0233 0.0039 -0.0187 -0.0284 18 FE1 3d0 -0.0030 0.0320 0.0040 0.0137 -0.0032 -0.0043 0.0110 0.0018 0.0083 -0.0164 19 FE1 3d0 -0.0178 0.0175 -0.0094 0.1128 0.1455 0.0692 0.0574 -0.0250 -0.0274 0.0884 20 FE1 3d1+ -0.6491 -0.0260 -0.0139 -0.0004 0.0031 -0.0091 -0.0070 -0.0195 0.0063 0.0059 21 FE1 3d1+ -0.2047 -0.0104 -0.0066 -0.0002 0.0026 -0.0174 -0.0060 0.0036 0.0037 0.0029 22 FE1 3d1+ 0.0804 0.0044 -0.0503 0.0088 0.0255 -0.0485 0.1030 -0.3688 -0.0330 0.0914 23 FE1 3d2+ 0.1496 0.0001 -0.0238 -0.0006 -0.0031 0.0155 0.0059 -0.0014 -0.0048 -0.0021 24 FE1 3d2+ 0.0402 -0.0007 -0.0007 -0.0014 -0.0061 0.0058 0.0003 -0.0103 -0.0016 -0.0121 25 FE1 3d2+ -0.0307 0.0042 -0.0433 0.0047 0.0457 0.0883 0.0104 0.2023 -0.0064 0.1525 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0016 0.0015 -0.0019 0.0174 -0.0141 0.0000 -0.0113 0.0009 0.0169 -0.0334 31 FE2 1s 0.0032 0.0022 -0.0040 0.0431 -0.0315 -0.0005 -0.0217 0.0026 0.0383 -0.0789 32 FE2 1s 0.0028 0.0077 -0.0027 0.0240 -0.0315 0.0023 -0.0404 0.0005 0.0382 -0.0635 33 FE2 1s -0.0106 -0.0507 0.0148 -0.2677 0.1663 0.0054 0.1373 -0.0178 -0.3001 0.4688 34 FE2 1s -0.0416 -0.0070 -0.0607 1.5650 1.5602 0.4845 -1.1943 -0.3195 2.5738 2.7384 35 FE2 1s -0.0058 -0.0041 -0.0040 -0.4914 0.2101 0.0183 1.2177 0.1019 3.8705 0.5481 36 FE2 2px 0.0002 -0.0003 0.0021 -0.0002 -0.0006 0.0037 -0.0002 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0017 -0.0023 0.0152 -0.0013 -0.0045 0.0269 -0.0011 -0.0002 -0.0025 -0.0005 38 FE2 2px -0.0002 0.0004 -0.0106 -0.0020 -0.0013 -0.0035 -0.0048 0.0117 -0.0007 0.0001 39 FE2 2px 0.0234 0.0087 -0.0357 0.0370 0.0219 0.1214 0.0956 -0.2254 0.0136 -0.0225 40 FE2 2px -0.0113 -0.0043 0.0747 -0.0308 0.0383 -1.7452 -0.0017 -1.3091 0.0010 0.0465 41 FE2 2pz -0.0001 -0.0005 0.0000 -0.0021 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz -0.0008 -0.0038 -0.0002 -0.0153 -0.0157 -0.0017 -0.0081 -0.0023 -0.0047 -0.0042 43 FE2 2pz 0.0021 0.0053 0.0006 0.0318 0.0005 -0.0022 0.0139 0.0008 0.0194 -0.0294 44 FE2 2pz -0.0110 -0.0475 -0.0043 -0.3536 -0.0962 0.0290 -0.2784 0.0002 -0.1563 0.2600 45 FE2 2pz -0.0087 -0.0051 -0.0129 1.3675 1.3239 0.1026 0.8109 0.0227 1.8419 0.7476 46 FE2 3d0 -0.2884 -0.7614 -0.0749 0.0197 0.0171 -0.0008 0.0186 0.0001 0.0203 0.0067 47 FE2 3d0 -0.0724 -0.2091 -0.0192 0.0002 -0.0021 0.0006 0.0141 -0.0029 0.0002 0.0062 48 FE2 3d0 0.0127 -0.0132 0.0292 -0.1523 -0.1102 -0.0676 0.0203 0.1140 -0.2237 -0.1225 49 FE2 3d1+ 0.2236 -0.2774 0.7867 0.0029 0.0028 -0.0189 0.0027 -0.0210 0.0042 0.0004 50 FE2 3d1+ 0.0556 -0.0724 0.1532 -0.0001 -0.0015 0.0124 0.0006 -0.0045 -0.0002 -0.0038 51 FE2 3d1+ 0.0272 0.0111 -0.1211 -0.0188 -0.0025 -0.2594 0.0375 -0.2397 -0.0353 -0.0081 52 FE2 3d2+ -0.4679 0.3726 0.4308 0.0003 -0.0013 0.0108 0.0004 -0.0049 -0.0014 0.0054 53 FE2 3d2+ -0.1036 0.0957 0.0775 -0.0033 -0.0051 0.0111 -0.0007 0.0072 -0.0037 -0.0055 54 FE2 3d2+ -0.0126 -0.0024 -0.0461 0.0282 0.0416 -0.1517 0.0017 -0.1680 0.0354 0.0844 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0009 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0004 59 H1 1s 0.0146 -0.0111 0.0263 -0.0070 0.0190 -0.0032 0.0182 0.0095 -0.0203 0.0332 60 H1 1s 0.0266 -0.0056 0.0426 0.0385 -0.0574 -0.0654 -0.0409 0.0026 0.0836 -0.1467 61 H23 1s -0.0246 -0.0144 -0.0288 -0.0149 0.0326 0.0037 0.0330 -0.0053 -0.0363 0.0702 62 H23 1s -0.0291 -0.0014 -0.0434 0.1006 -0.0699 0.0379 -0.0088 -0.0043 0.1561 -0.3052 63 O1 1s 0.0264 -0.0049 0.0431 -0.0216 0.0448 -0.0312 0.0282 0.0255 -0.0266 0.0496 64 O1 1s -0.0412 0.0062 -0.0530 0.0749 -0.1448 0.1695 -0.0721 -0.1156 0.0980 -0.2006 65 O1 2px 0.0286 -0.0206 0.0681 0.0173 -0.0282 0.0478 -0.0058 -0.0438 0.0169 -0.0103 66 O1 2px 0.0360 -0.0225 0.0666 -0.0108 -0.0324 0.0989 -0.0329 -0.0820 0.0111 0.0110 67 O1 2px 0.0056 -0.0013 -0.0067 -0.1460 0.1930 0.3696 0.1447 -0.0792 -0.2759 0.4938 68 O1 2pz -0.0477 0.0444 0.1118 -0.0203 -0.0007 -0.0416 0.0318 -0.0446 -0.0075 0.0247 69 O1 2pz -0.0507 0.0405 0.0948 -0.0288 0.0080 -0.0583 0.0544 -0.0563 -0.0202 0.0524 70 O1 2pz -0.0515 0.0138 0.0485 0.2150 0.1506 -0.1752 -0.1051 -0.5122 0.2469 0.0237 71 O1 3d0 -0.0010 0.0006 -0.0021 -0.0007 0.0007 -0.0036 -0.0018 0.0019 0.0007 0.0002 72 O1 3d1+ -0.0025 0.0003 0.0020 0.0011 0.0011 0.0009 -0.0006 0.0013 0.0007 0.0002 73 O1 3d2+ 0.0017 -0.0009 0.0020 0.0012 -0.0023 0.0030 -0.0009 -0.0022 0.0006 -0.0009 74 O23 1s -0.0317 -0.0066 -0.0432 -0.0409 0.0784 0.0337 0.0585 -0.0187 -0.0480 0.1097 75 O23 1s 0.0530 0.0205 0.0535 0.1426 -0.2308 -0.1731 -0.2041 0.0949 0.2068 -0.3917 76 O23 2px -0.0521 0.0612 0.0234 -0.0138 0.0035 0.0852 0.0125 -0.0624 -0.0096 -0.0111 77 O23 2px -0.0458 0.0615 0.0175 0.0123 -0.0025 0.0477 0.0321 -0.0419 0.0014 -0.0571 78 O23 2px -0.0373 0.0181 -0.0814 0.2471 -0.0456 0.6015 0.2041 -0.2751 0.2161 -0.2639 79 O23 2py 0.0849 -0.0053 0.0694 -0.0237 0.0446 0.0113 0.0305 -0.0071 -0.0273 0.0541 80 O23 2py 0.0965 0.0005 0.0672 0.0295 0.0392 0.0717 0.1093 -0.0502 -0.0184 0.0096 81 O23 2py 0.0395 0.0021 0.0308 0.2676 -0.3555 -0.0076 -0.0452 0.0533 0.3784 -1.2837 82 O23 2pz 0.0804 0.0589 -0.0988 -0.0428 -0.0076 0.0336 0.0608 0.0468 -0.0270 0.0481 83 O23 2pz 0.0778 0.0506 -0.0840 -0.0641 0.0002 0.0384 0.0868 0.0558 -0.0478 0.0952 84 O23 2pz 0.0245 0.0316 -0.0999 0.3320 0.2147 0.5143 -0.3028 0.3278 0.3688 0.0432 85 O23 3d2- -0.0013 -0.0013 -0.0020 0.0017 -0.0029 -0.0039 -0.0025 0.0024 0.0009 -0.0018 86 O23 3d1- -0.0026 -0.0012 0.0017 -0.0018 -0.0020 -0.0001 -0.0004 0.0003 -0.0002 0.0000 87 O23 3d0 0.0014 0.0003 0.0021 -0.0011 0.0003 0.0039 -0.0027 -0.0024 0.0013 0.0012 88 O23 3d1+ -0.0008 -0.0003 0.0008 -0.0012 -0.0011 0.0011 0.0002 0.0028 -0.0007 -0.0003 89 O23 3d2+ 0.0023 0.0001 0.0007 -0.0010 0.0019 -0.0005 0.0013 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0017 0.0082 -0.0293 0.0031 0.0254 -0.0045 -0.0119 -0.0354 91 N12 2px -0.0265 0.0066 0.0039 -0.0098 0.0195 -0.0194 0.0042 0.0622 -0.0090 0.0259 92 N12 2px -0.0585 0.0055 0.0171 0.0050 -0.0109 -0.0014 0.0608 -0.0114 -0.0493 -0.0222 93 N12 2py -0.0372 0.0119 0.0050 -0.0159 0.0289 -0.0003 0.0252 -0.0392 -0.0176 0.0675 94 N12 2py -0.0675 0.0127 -0.0084 0.0138 0.0183 0.0253 0.1567 -0.1384 -0.1056 0.1359 95 N12 2pz -0.0327 0.0103 0.0041 -0.0049 0.0403 0.0073 -0.0698 -0.0245 0.0737 0.0951 96 N12 2pz -0.0559 0.0126 0.0137 -0.0125 0.0095 0.0019 -0.0256 -0.0796 0.0698 0.0856 97 N3 1s -0.0099 -0.0008 0.0011 0.0042 -0.0121 -0.0079 0.0067 0.0095 -0.0029 -0.0158 98 N3 2px -0.0224 -0.0011 0.0026 0.0068 0.0019 -0.0073 -0.0362 0.0006 0.0325 0.0161 99 N3 2px -0.0534 -0.0008 0.0031 -0.0083 0.0300 0.0150 -0.0878 -0.1513 0.0936 0.0714 100 N3 2pz 0.0624 0.0045 -0.0047 -0.0101 0.0185 0.0140 0.0045 0.0080 0.0049 0.0512 101 N3 2pz 0.1057 0.0069 -0.0145 -0.0240 0.0024 0.0106 0.0485 0.0768 -0.0326 0.0598 102 N45 1s 0.0000 0.0019 0.0198 0.0454 -0.0022 0.0146 0.0075 0.0051 0.0261 -0.0408 103 N45 2px -0.0002 -0.0001 -0.0570 -0.0156 0.0323 -0.1020 0.0220 -0.0348 -0.0097 0.0282 104 N45 2px 0.0156 -0.0023 -0.1033 0.0319 0.0650 -0.1096 0.1152 -0.0351 0.0048 -0.0269 105 N45 2py 0.0036 -0.0077 -0.0970 -0.0284 0.0401 0.0482 0.0380 0.0446 -0.0432 0.1043 106 N45 2py 0.0003 -0.0073 -0.1000 0.0703 0.1076 0.1395 0.1680 0.1453 -0.0350 0.1820 107 N45 2pz 0.0012 0.0105 0.0810 0.0974 0.0419 -0.0021 0.0767 0.0196 0.1107 -0.0564 108 N45 2pz -0.0054 0.0000 0.1220 0.0410 -0.0595 -0.0371 -0.0220 0.0790 0.1820 -0.2407 109 N6 1s 0.0016 0.0028 -0.0203 0.0233 0.0016 -0.0154 0.0038 0.0003 0.0149 -0.0195 110 N6 2px 0.0089 0.0112 -0.1125 0.0159 -0.0226 -0.0078 -0.0247 0.0182 0.0224 -0.0485 111 N6 2px 0.0101 0.0163 -0.1576 -0.0203 -0.0531 0.1053 -0.0994 0.0540 0.0342 -0.0573 112 N6 2pz 0.0061 0.0129 -0.0799 0.0507 0.0246 0.0018 0.0472 -0.0005 0.0574 -0.0386 113 N6 2pz 0.0137 0.0101 -0.1087 0.0321 -0.0065 0.0381 0.0445 0.0088 0.0875 -0.1209 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0782 -0.0563 -0.0425 -0.0324 -0.0258 -0.0177 -0.0034 0.0096 0.0138 0.0340 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0025 -0.0017 -0.0004 -0.0013 0.0055 -0.0078 0.0017 0.0196 0.0119 0.0011 2 FE1 1s 0.0051 -0.0035 0.0015 0.0002 0.0110 -0.0168 0.0008 0.0399 0.0049 0.0104 3 FE1 1s 0.0070 -0.0049 -0.0111 -0.0151 0.0160 -0.0182 0.0135 0.0603 0.1102 -0.0295 4 FE1 1s -0.1357 -0.0066 0.3438 0.1730 0.4420 -0.1493 0.4907 0.1673 -2.2057 0.5805 5 FE1 1s -0.2748 0.4904 3.8199 0.0816 -2.8976 0.3883 0.2457 -5.1033 0.3387 -2.3540 6 FE1 1s 0.1794 0.3951 1.8836 0.3435 -0.6269 0.2374 -0.3393 -1.9202 -0.4535 -0.5354 7 FE1 2px 0.0023 0.0005 0.0006 -0.0011 -0.0008 0.0024 -0.0014 0.0004 -0.0005 -0.0016 8 FE1 2px 0.0165 0.0034 0.0043 -0.0081 -0.0055 0.0174 -0.0104 0.0027 -0.0036 -0.0115 9 FE1 2px 0.0192 -0.0008 0.0035 -0.0165 0.0040 0.0044 0.0031 -0.0130 -0.0038 0.0056 10 FE1 2px -0.4969 -0.1871 -0.0440 0.3804 -0.0094 0.1908 -0.0820 0.0457 0.0021 -0.0299 11 FE1 2px 0.0638 1.1932 -0.0236 0.1420 -0.4091 0.5422 -0.4080 1.0734 -0.0808 -0.9615 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0003 -0.0012 -0.0030 0.0040 0.0071 -0.0056 -0.0006 13 FE1 2pz -0.0050 -0.0057 -0.0007 -0.0021 -0.0084 -0.0217 0.0287 0.0515 -0.0409 -0.0041 14 FE1 2pz -0.0088 -0.0048 0.0048 0.0028 -0.0440 -0.0148 0.0196 -0.0140 0.0120 -0.0124 15 FE1 2pz 0.0866 0.0139 -0.3010 -0.1631 0.3089 0.2201 -0.6723 0.4728 0.4644 0.1010 16 FE1 2pz -0.1644 -0.3878 -1.2303 -0.1842 1.2267 -0.4686 0.9275 3.6803 -0.1577 1.3664 17 FE1 3d0 0.0043 0.0008 0.0078 0.0011 0.0355 -0.0108 0.0585 0.0587 0.0764 0.0208 18 FE1 3d0 0.0030 0.0024 0.0242 0.0029 0.0278 -0.0103 0.0851 0.0152 0.0014 -0.0123 19 FE1 3d0 0.0185 0.0079 -0.3690 0.1936 -0.4992 -0.0106 -0.3736 -0.9736 0.2994 0.1005 20 FE1 3d1+ -0.0157 -0.0273 0.0032 0.0082 -0.0088 0.0668 -0.0045 -0.0096 -0.0060 0.0037 21 FE1 3d1+ 0.0137 0.0028 0.0018 -0.0019 -0.0170 0.0442 -0.0036 0.0032 0.0013 0.0005 22 FE1 3d1+ 0.1516 -0.0130 -0.0206 0.0834 0.2772 -0.2055 0.1951 -0.2871 -0.0971 0.2738 23 FE1 3d2+ 0.0119 0.0171 -0.0016 -0.0063 -0.0165 0.0387 0.0079 0.0266 0.0052 -0.0127 24 FE1 3d2+ -0.0166 -0.0245 0.0042 -0.0129 -0.0257 0.0302 -0.0095 0.0296 0.0138 -0.0197 25 FE1 3d2+ 0.3104 0.5522 -0.0848 0.3845 0.2629 -0.0668 0.2014 -0.1821 -0.1809 0.2449 26 FE1 4f0 0.0002 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0022 -0.0006 0.0005 0.0008 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0001 -0.0002 -0.0007 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0004 0.0002 -0.0015 0.0001 -0.0007 0.0005 0.0006 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0007 -0.0004 -0.0013 0.0002 30 FE2 1s 0.0002 -0.0020 0.0054 0.0055 -0.0390 0.0005 -0.0482 0.0230 0.0394 0.0948 31 FE2 1s 0.0020 -0.0053 0.0055 0.0108 -0.0892 0.0003 -0.0949 0.0457 0.0715 0.1975 32 FE2 1s -0.0068 -0.0021 0.0392 0.0205 -0.0929 0.0036 -0.1730 0.0808 0.1679 0.3023 33 FE2 1s -0.0354 -0.0377 -0.1826 -0.0011 -0.0999 -0.2864 1.8991 -0.6883 -2.1699 -2.2057 34 FE2 1s -0.2250 -0.5732 -3.4525 -0.1071 1.8787 -0.5253 -1.2173 5.9712 2.6460 3.6594 35 FE2 1s 0.1364 -0.3394 -2.0736 -0.3617 1.0866 -0.0628 0.2923 1.6006 0.1151 0.2713 36 FE2 2px 0.0019 0.0000 0.0003 -0.0041 -0.0034 0.0040 -0.0017 0.0041 0.0011 -0.0058 37 FE2 2px 0.0136 0.0002 0.0023 -0.0303 -0.0247 0.0296 -0.0129 0.0300 0.0083 -0.0424 38 FE2 2px 0.0061 0.0059 -0.0015 0.0049 -0.0164 0.0237 -0.0088 0.0209 0.0018 -0.0252 39 FE2 2px -0.3129 -0.3500 0.0244 -0.0331 0.3405 -0.4187 0.2188 -0.5067 -0.0373 0.5885 40 FE2 2px 1.1015 -0.3601 0.2455 -1.5240 -0.4695 -0.4725 -0.2712 0.1071 0.2490 -0.3466 41 FE2 2pz 0.0013 0.0007 -0.0018 -0.0016 0.0109 0.0025 -0.0011 -0.0020 0.0029 -0.0046 42 FE2 2pz 0.0099 0.0051 -0.0132 -0.0117 0.0802 0.0186 -0.0079 -0.0148 0.0214 -0.0337 43 FE2 2pz 0.0087 0.0033 -0.0020 0.0006 0.0146 0.0054 0.0159 -0.0473 -0.0160 -0.0159 44 FE2 2pz -0.1767 -0.0992 0.0767 0.0366 -0.7106 -0.2162 -0.1480 1.1562 -0.0939 0.7184 45 FE2 2pz 0.2072 -0.3031 -2.9080 -0.5484 2.2746 0.2053 -0.9891 2.3483 0.7061 0.7968 46 FE2 3d0 -0.0052 0.0100 0.0748 0.0134 0.0124 -0.0002 0.0218 -0.0184 0.0303 0.0000 47 FE2 3d0 0.0021 0.0074 0.0374 0.0122 0.0672 -0.0060 0.0509 0.0013 -0.0454 -0.0113 48 FE2 3d0 -0.0585 -0.1374 -0.4676 -0.4218 -0.7327 0.1876 -1.2259 1.0929 0.4868 0.2784 49 FE2 3d1+ -0.0033 0.0481 -0.0033 0.0091 0.0023 -0.0100 0.0054 -0.0058 -0.0027 0.0166 50 FE2 3d1+ -0.0336 0.0022 -0.0060 0.0096 -0.0025 0.0068 -0.0005 0.0023 0.0029 -0.0144 51 FE2 3d1+ 0.0521 -0.3018 0.0976 -0.2602 0.0605 -0.0747 -0.1088 0.0610 0.0431 -0.1448 52 FE2 3d2+ 0.0483 -0.0299 0.0069 -0.0113 -0.0006 -0.0080 -0.0071 0.0029 -0.0029 -0.0023 53 FE2 3d2+ -0.0137 -0.0297 0.0074 -0.0050 -0.0002 0.0093 -0.0121 0.0121 0.0045 -0.0119 54 FE2 3d2+ 0.3616 0.3163 -0.0937 0.0827 -0.0382 -0.2077 0.1587 -0.2057 0.0178 0.2088 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0008 0.0004 -0.0003 0.0014 -0.0001 -0.0014 -0.0006 56 FE2 4f1+ -0.0013 0.0005 0.0003 -0.0020 -0.0009 0.0008 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0012 -0.0012 0.0007 -0.0015 -0.0006 0.0005 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0001 -0.0014 0.0003 0.0000 -0.0001 0.0001 -0.0002 -0.0009 0.0007 59 H1 1s -0.0286 -0.0508 -0.0126 -0.0007 -0.0133 0.0156 0.0315 -0.0087 -0.0775 -0.0079 60 H1 1s 0.2839 0.2989 0.0408 -0.1402 -0.1170 -0.1041 0.1090 0.1017 -0.2697 -0.2151 61 H23 1s 0.0069 0.0386 -0.0294 -0.0013 -0.0533 -0.0464 0.0186 0.0145 -0.1323 -0.0580 62 H23 1s -0.2053 -0.2895 0.0621 0.1302 0.1266 0.0539 0.3712 -0.0789 -0.5335 -0.3200 63 O1 1s -0.0436 -0.0415 -0.0005 0.0274 0.0082 -0.0096 0.0543 -0.0263 -0.0312 -0.0012 64 O1 1s 0.0479 0.0368 0.0225 -0.0503 -0.0274 0.0492 -0.1431 0.0943 0.1003 0.0130 65 O1 2px 0.0730 0.1227 0.0228 -0.0005 0.0428 -0.0517 0.0082 -0.0004 0.0657 -0.0698 66 O1 2px 0.0267 0.1319 0.0241 0.0192 0.0321 -0.0850 -0.0507 -0.0051 0.1907 -0.0763 67 O1 2px -1.4637 -1.7050 -0.1576 0.6326 -0.0719 0.3562 0.4026 -0.4190 -0.7028 0.9287 68 O1 2pz -0.0174 0.0153 0.0492 0.0678 0.0829 0.0312 -0.0144 0.0324 -0.0617 -0.0443 69 O1 2pz -0.0151 0.0157 0.0767 0.0821 0.2037 0.0390 -0.0113 0.0491 -0.1178 -0.0301 70 O1 2pz 0.2537 -0.3307 -0.3886 -0.4503 -0.6170 -0.7149 0.5127 -1.0366 0.5874 0.1511 71 O1 3d0 -0.0020 0.0012 0.0001 0.0022 0.0016 -0.0029 0.0007 -0.0031 0.0021 0.0026 72 O1 3d1+ -0.0001 -0.0012 -0.0011 -0.0006 -0.0024 -0.0025 0.0052 -0.0065 -0.0004 -0.0055 73 O1 3d2+ 0.0015 0.0018 -0.0012 -0.0031 -0.0022 -0.0008 0.0010 0.0011 -0.0095 -0.0055 74 O23 1s 0.0150 0.0388 0.0084 -0.0255 -0.0417 -0.0136 0.0487 0.0203 -0.0546 -0.1038 75 O23 1s 0.0479 -0.0221 0.0279 0.0699 0.1231 0.0289 -0.1054 -0.0538 0.1272 0.4253 76 O23 2px -0.0840 0.0310 -0.0204 -0.0939 -0.1112 -0.0556 -0.1122 0.0869 -0.0331 -0.0655 77 O23 2px -0.1126 0.0354 -0.0163 -0.1373 -0.1470 -0.0952 -0.1406 0.1513 -0.1185 -0.1648 78 O23 2px -0.0908 -0.2330 -0.1747 1.4674 1.7175 0.3688 1.2162 -1.6451 0.1766 1.4103 79 O23 2py 0.1040 0.0946 -0.0538 0.0503 -0.0814 -0.0698 -0.0363 0.0253 -0.0957 0.1249 80 O23 2py 0.0883 0.1090 -0.0549 0.0966 0.0062 -0.1140 0.0366 0.0081 -0.2895 0.1647 81 O23 2py -1.0814 -1.5410 0.3512 -0.2071 1.0247 0.7868 -0.1404 -0.2788 1.1898 -0.8083 82 O23 2pz 0.0120 0.0022 0.1156 -0.0835 0.1515 -0.0266 0.0108 0.0219 -0.0804 -0.0560 83 O23 2pz 0.0095 0.0180 0.1720 -0.1209 0.3202 -0.0060 -0.0036 0.0670 -0.1493 -0.0560 84 O23 2pz -0.1639 0.2880 -0.9930 1.3311 -0.9951 0.0972 0.6374 -0.8094 0.5645 -0.6854 85 O23 3d2- -0.0028 -0.0042 -0.0027 0.0025 -0.0004 -0.0020 0.0037 -0.0021 -0.0154 -0.0044 86 O23 3d1- 0.0016 -0.0033 0.0031 0.0000 0.0053 -0.0020 -0.0103 0.0057 0.0002 0.0141 87 O23 3d0 0.0020 -0.0007 0.0020 -0.0018 -0.0006 0.0047 -0.0010 -0.0005 0.0038 -0.0012 88 O23 3d1+ -0.0032 0.0044 0.0007 -0.0037 0.0017 0.0059 -0.0018 0.0043 0.0014 0.0097 89 O23 3d2+ -0.0029 -0.0022 0.0017 -0.0010 0.0004 -0.0018 -0.0032 0.0016 0.0099 0.0019 90 N12 1s 0.0064 -0.0024 0.0040 0.0024 0.0141 -0.0027 -0.0014 0.0546 -0.0491 0.0115 91 N12 2px -0.0515 -0.0188 -0.0137 -0.0383 0.0288 -0.2316 0.0323 -0.1327 0.0756 0.0790 92 N12 2px -0.2763 -0.2376 -0.0849 -0.1125 0.0057 -0.6307 -0.0367 -0.3785 0.2864 0.2634 93 N12 2py 0.0158 0.0016 -0.0257 0.0438 -0.0554 0.1644 0.1031 -0.0372 0.0806 0.0265 94 N12 2py 0.1326 0.1259 -0.1987 0.2435 -0.0982 0.4776 0.2655 -0.1834 0.2060 0.2662 95 N12 2pz -0.0316 -0.0212 0.0379 -0.0163 0.0104 -0.0246 -0.2151 -0.2051 -0.0657 -0.0866 96 N12 2pz -0.0763 -0.0616 0.1319 -0.0651 0.0801 -0.0485 -0.5674 -0.5435 -0.1566 -0.4024 97 N3 1s 0.0001 0.0012 0.0018 -0.0020 0.0107 -0.0091 0.0034 0.0188 -0.0242 0.0155 98 N3 2px 0.0121 0.0152 0.0138 0.0120 0.0089 0.0865 -0.0352 -0.0967 -0.0343 0.0834 99 N3 2px -0.0060 0.0193 0.0828 0.0785 0.0877 0.2288 0.0048 -0.3155 -0.1170 0.2765 100 N3 2pz 0.0125 0.0332 0.0014 0.0027 -0.0338 0.0728 -0.0554 -0.0876 0.0108 -0.0307 101 N3 2pz 0.0666 0.1144 0.0284 0.0049 -0.0151 0.1993 -0.1017 -0.2215 0.0226 -0.1000 102 N45 1s 0.0020 -0.0125 -0.0021 0.0013 -0.0764 -0.0031 -0.0049 0.0007 -0.0141 0.0206 103 N45 2px -0.1969 0.1547 0.0040 0.2333 0.0703 -0.0399 -0.0236 0.0281 0.0194 -0.1100 104 N45 2px -0.7197 0.3275 0.0092 0.6579 0.1809 -0.0903 -0.1607 0.0738 0.0655 -0.4075 105 N45 2py 0.1175 -0.1234 0.1032 0.0399 0.0859 -0.0103 0.0199 0.0099 0.0074 -0.1267 106 N45 2py 0.4596 -0.2855 0.2195 0.0443 0.1181 -0.0659 0.0391 -0.1059 -0.0078 -0.3491 107 N45 2pz 0.0719 -0.0662 0.2520 0.1439 -0.2087 -0.0705 -0.0474 0.0421 0.0664 0.0308 108 N45 2pz 0.1346 -0.2560 0.6398 0.4087 -1.4110 -0.2054 -0.6001 0.5690 0.5108 0.1097 109 N6 1s -0.0021 0.0053 -0.0020 0.0118 -0.0267 -0.0113 0.0062 -0.0132 -0.0161 0.0347 110 N6 2px 0.0171 -0.0450 -0.0579 0.1684 -0.0325 -0.0453 -0.0486 0.0016 0.0033 0.0530 111 N6 2px 0.0421 -0.1082 -0.1517 0.5689 0.0126 -0.2415 -0.0393 -0.0624 -0.0089 0.3691 112 N6 2pz -0.1045 0.0812 0.1229 -0.0852 -0.0765 0.0348 0.0547 -0.0289 0.0032 0.0956 113 N6 2pz -0.3165 0.2035 0.3266 -0.3205 -0.4613 0.0745 0.0389 0.0083 0.0790 0.5032 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0507 0.0762 0.0905 0.1132 0.1252 0.1580 0.1630 0.1983 0.2047 0.2179 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0310 -0.0038 -0.0585 -0.0052 0.0827 -0.0340 0.0282 -0.0026 0.0111 -0.0077 2 FE1 1s -0.0595 -0.0077 -0.1125 -0.0005 0.1643 -0.0413 0.0428 0.0075 0.0137 -0.0129 3 FE1 1s -0.1051 -0.0147 -0.2086 -0.0625 0.2674 -0.2326 0.1547 -0.0620 0.0711 -0.0365 4 FE1 1s 0.8136 0.5921 1.7048 1.3900 -0.1816 3.0148 -1.7231 0.0904 -0.2603 0.1402 5 FE1 1s -1.6779 4.2255 5.7095 5.0742 5.9039 -5.7696 3.9552 4.8175 2.0274 -2.0808 6 FE1 1s -0.1960 0.4924 0.5775 0.5429 0.3488 -0.4150 0.3394 0.3510 -0.0292 -0.0891 7 FE1 2px 0.0021 0.0044 -0.0027 0.0025 0.0007 -0.0082 -0.0131 -0.0043 -0.0062 -0.0005 8 FE1 2px 0.0150 0.0322 -0.0196 0.0181 0.0051 -0.0600 -0.0956 -0.0317 -0.0453 -0.0035 9 FE1 2px 0.0164 0.0311 -0.0297 0.0256 -0.0024 -0.0447 -0.0734 -0.0256 -0.0494 -0.0191 10 FE1 2px -0.2449 -0.7883 0.6406 -0.3657 0.1538 0.5499 0.9921 0.2979 0.8166 0.3034 11 FE1 2px -0.5840 0.4068 0.7481 -0.6308 0.3342 -0.4418 -0.8330 0.1281 -0.0702 -0.5625 12 FE1 2pz -0.0009 -0.0003 -0.0027 -0.0023 -0.0006 -0.0116 0.0084 0.0008 -0.0012 -0.0001 13 FE1 2pz -0.0063 -0.0022 -0.0194 -0.0166 -0.0043 -0.0846 0.0609 0.0060 -0.0087 -0.0006 14 FE1 2pz -0.0226 0.0152 0.0026 0.0105 0.0240 -0.0866 0.0611 0.0409 -0.0248 -0.0037 15 FE1 2pz 0.2923 -0.6249 -0.1878 -0.8453 -1.7366 0.9026 -0.8785 -0.7241 0.5394 0.1824 16 FE1 2pz 0.7655 -1.4204 -1.7172 -1.5390 -1.2987 1.3519 -1.0009 -1.4112 -0.2330 0.4243 17 FE1 3d0 -0.0072 0.0181 0.0210 0.0275 0.0539 0.0396 -0.0175 -0.0796 0.0503 -0.0105 18 FE1 3d0 0.0078 0.0498 0.0714 0.0541 0.0491 0.0302 -0.0105 -0.1145 0.0603 -0.0092 19 FE1 3d0 -0.3932 -0.1550 -0.8899 -0.0428 0.4115 -0.3050 0.3905 2.8112 -2.0594 0.1715 20 FE1 3d1+ 0.0209 0.0016 -0.0006 -0.0067 0.0022 -0.0358 -0.0432 -0.0068 -0.0024 -0.0352 21 FE1 3d1+ 0.0221 0.0119 0.0026 -0.0290 0.0051 0.0067 0.0283 0.0086 0.0447 -0.0267 22 FE1 3d1+ -0.2695 -0.1120 -0.0117 0.1111 -0.0910 0.1652 0.0536 -0.0328 -0.1613 -0.3018 23 FE1 3d2+ 0.0085 0.0179 -0.0014 0.0002 -0.0009 0.0113 0.0285 0.0164 0.0453 0.0007 24 FE1 3d2+ 0.0272 0.0129 -0.0032 0.0162 0.0025 -0.0237 -0.0037 0.0117 0.0372 0.0493 25 FE1 3d2+ -0.5464 -0.1834 0.0819 -0.1087 -0.0521 0.0478 -0.3373 -0.0419 -0.6460 -0.1583 26 FE1 4f0 -0.0012 0.0010 -0.0002 0.0011 0.0018 0.0008 0.0005 0.0017 -0.0008 -0.0001 27 FE1 4f1+ -0.0021 0.0005 -0.0001 0.0005 -0.0012 0.0002 -0.0003 -0.0004 0.0002 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0002 -0.0003 0.0002 0.0004 0.0009 0.0008 0.0012 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0005 0.0016 0.0016 -0.0012 -0.0008 0.0007 -0.0001 30 FE2 1s -0.0163 0.0199 0.0200 0.0289 0.0086 0.0149 -0.0047 -0.0183 -0.0083 0.0039 31 FE2 1s -0.0358 0.0404 0.0425 0.0661 0.0284 0.0454 -0.0210 -0.0445 -0.0087 0.0087 32 FE2 1s -0.0447 0.0697 0.0624 0.0688 -0.0210 -0.0197 0.0372 -0.0330 -0.0688 0.0117 33 FE2 1s 0.3215 -0.3279 -0.3214 0.0352 1.2204 1.7393 -1.3229 -0.9231 1.5081 -0.1785 34 FE2 1s 0.7046 -4.3252 -6.6827 -5.5610 -5.5285 3.9751 -2.8369 -4.2118 -2.4445 2.0510 35 FE2 1s 0.3905 -0.4891 -0.4071 -0.5967 -0.6800 0.2798 -0.2382 -0.5580 0.0031 0.1141 36 FE2 2px 0.0012 -0.0105 -0.0015 0.0161 -0.0017 -0.0013 0.0004 -0.0033 -0.0031 -0.0028 37 FE2 2px 0.0089 -0.0774 -0.0108 0.1192 -0.0124 -0.0098 0.0029 -0.0246 -0.0227 -0.0206 38 FE2 2px -0.0112 -0.0541 -0.0085 0.0677 -0.0155 -0.0075 -0.0069 -0.0121 -0.0117 -0.0415 39 FE2 2px 0.2845 1.2716 -0.1061 -1.2960 0.1880 0.1593 0.0277 0.1934 0.1653 0.7630 40 FE2 2px 0.9941 0.0808 -0.3813 0.5013 -0.0347 0.5072 0.8288 -0.0312 -0.0365 -0.0524 41 FE2 2pz -0.0005 -0.0003 -0.0013 0.0036 0.0112 0.0091 -0.0062 0.0046 0.0040 -0.0025 42 FE2 2pz -0.0040 -0.0023 -0.0095 0.0268 0.0830 0.0674 -0.0456 0.0338 0.0300 -0.0189 43 FE2 2pz -0.0079 0.0353 0.0373 0.0568 0.0707 0.0275 -0.0093 0.0207 0.0005 -0.0098 44 FE2 2pz 0.2081 -0.5638 -0.4703 -0.8978 -1.3348 0.2575 -0.3726 -1.5734 0.6037 0.2556 45 FE2 2pz 0.5470 -1.4120 -1.7899 -1.7724 -1.8671 1.1113 -0.8500 -1.2796 -0.4577 0.5135 46 FE2 3d0 -0.0089 0.0226 0.0077 0.0211 0.0465 0.0124 0.0056 -0.0503 -0.0048 0.0015 47 FE2 3d0 0.0192 0.0262 0.0214 0.0216 0.0140 0.0459 -0.0146 -0.0545 0.0030 0.0014 48 FE2 3d0 0.0337 -1.0854 -0.5028 -1.0331 -1.3000 -0.3489 -0.4263 0.6272 1.1393 -0.1236 49 FE2 3d1+ -0.0144 0.0122 0.0177 -0.0407 0.0162 0.0069 -0.0061 -0.0176 -0.0470 0.0304 50 FE2 3d1+ 0.0003 -0.0363 -0.0172 0.0419 -0.0061 0.0053 -0.0044 -0.0220 -0.0520 0.0066 51 FE2 3d1+ 0.3550 0.2397 0.0907 0.1600 0.0470 -0.3355 -0.0980 0.5369 1.3560 0.4077 52 FE2 3d2+ 0.0021 0.0229 0.0118 -0.0103 0.0013 -0.0280 -0.0235 0.0259 0.0850 -0.0235 53 FE2 3d2+ 0.0204 0.0079 -0.0075 0.0315 -0.0103 -0.0343 -0.0294 0.0245 0.0594 0.0326 54 FE2 3d2+ -0.1215 -0.3726 -0.1982 -0.1044 0.0453 0.8090 0.7784 -0.6420 -1.9316 0.4423 55 FE2 4f0 0.0006 0.0005 0.0009 0.0011 -0.0003 -0.0005 0.0008 0.0007 -0.0012 0.0003 56 FE2 4f1+ -0.0001 0.0001 -0.0010 0.0015 -0.0010 0.0000 0.0001 -0.0003 0.0003 -0.0038 57 FE2 4f2+ -0.0001 -0.0008 -0.0011 0.0012 -0.0008 0.0003 -0.0003 -0.0005 -0.0011 -0.0027 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0018 0.0020 0.0019 -0.0013 -0.0002 0.0012 -0.0004 59 H1 1s -0.0065 0.0026 -0.0039 -0.0254 -0.0907 -0.0268 0.0345 0.0349 -0.0045 -0.1556 60 H1 1s 0.0651 0.0155 0.0513 -0.2788 -0.8576 -0.2629 0.5523 0.1584 -0.2074 -2.1577 61 H23 1s 0.0638 -0.0258 0.0332 -0.0398 -0.1111 -0.0845 0.0264 0.0559 -0.0581 0.1732 62 H23 1s 0.4328 -0.1037 0.3595 -0.2759 -0.9472 -1.1267 0.3355 0.2435 -0.3710 2.2170 63 O1 1s 0.0092 0.0031 0.0237 -0.0452 -0.0781 -0.0176 0.0573 -0.0048 0.0187 -0.0210 64 O1 1s 0.0093 -0.0806 -0.1613 0.4894 0.4274 0.1460 -0.5995 -0.0733 -0.0324 0.1778 65 O1 2px 0.0511 0.0117 0.0473 -0.0406 0.0005 -0.0166 -0.0049 -0.0020 0.0436 0.2223 66 O1 2px 0.0885 -0.0132 0.0556 -0.1268 0.0810 -0.0431 -0.0064 0.1056 0.1540 0.7199 67 O1 2px -0.2616 -0.2619 -0.4433 0.5232 0.7031 0.4746 -0.9269 0.2226 0.5610 1.7651 68 O1 2pz -0.0568 -0.0064 0.0419 -0.0765 0.0790 -0.0834 -0.0221 0.0254 -0.0303 0.0013 69 O1 2pz -0.1004 0.0031 0.1863 -0.1389 0.1696 -0.1924 -0.0551 0.0764 -0.0801 0.0221 70 O1 2pz 0.9642 0.8934 -2.9765 -0.4172 -0.7365 1.4600 0.3712 -0.6610 -1.7162 0.8654 71 O1 3d0 -0.0001 -0.0006 0.0012 -0.0019 0.0081 0.0146 -0.0018 -0.0034 -0.0060 0.0065 72 O1 3d1+ 0.0013 0.0068 -0.0139 -0.0049 0.0030 -0.0035 -0.0008 -0.0019 -0.0001 -0.0004 73 O1 3d2+ 0.0019 -0.0009 -0.0001 -0.0023 -0.0082 0.0020 -0.0018 0.0057 -0.0052 -0.0155 74 O23 1s 0.0613 0.0010 0.0634 -0.0072 -0.1205 -0.0963 0.0166 -0.0662 -0.0413 0.0355 75 O23 1s -0.2437 0.0506 -0.1580 -0.0875 0.7901 1.0155 -0.1622 0.2947 0.2972 -0.2759 76 O23 2px 0.0655 0.0057 0.0341 -0.0113 0.1115 0.0329 -0.0263 -0.0449 -0.1825 0.0562 77 O23 2px 0.1811 0.0389 0.1613 -0.0807 0.2017 0.1212 0.0065 -0.1638 -0.4279 0.1818 78 O23 2px -1.4125 -0.8496 -0.5903 0.7420 -1.3967 -0.8530 0.3225 -0.8354 -1.4242 1.4263 79 O23 2py -0.0177 0.0198 -0.0236 0.0129 0.0730 -0.0138 0.0049 0.1001 0.1431 0.2034 80 O23 2py 0.0648 0.1209 0.1023 0.0527 0.0984 -0.0843 0.0193 0.1163 0.4556 0.6799 81 O23 2py 0.7679 0.5546 0.6805 -0.5975 -0.9120 -1.8141 0.7353 -0.1888 0.8001 1.3260 82 O23 2pz 0.0590 0.0082 -0.1141 0.0755 0.0579 -0.0499 0.1404 0.0777 -0.0060 -0.0264 83 O23 2pz 0.1578 0.1030 -0.1321 0.2245 0.0654 -0.0898 0.3050 0.2095 -0.0454 -0.0711 84 O23 2pz -1.6973 -2.4103 -1.3624 -1.8412 -0.1803 0.8539 -1.5380 -0.5622 -1.2345 0.4361 85 O23 3d2- 0.0073 -0.0028 0.0027 -0.0113 -0.0103 0.0030 0.0016 0.0195 0.0088 0.0156 86 O23 3d1- 0.0062 0.0134 0.0080 0.0022 -0.0109 0.0017 -0.0117 0.0037 -0.0006 -0.0021 87 O23 3d0 -0.0002 0.0016 -0.0005 0.0103 0.0119 0.0133 -0.0162 -0.0027 0.0150 -0.0093 88 O23 3d1+ 0.0063 0.0004 0.0030 0.0081 -0.0069 0.0094 0.0077 0.0013 -0.0064 0.0019 89 O23 3d2+ 0.0004 0.0080 0.0040 -0.0092 0.0097 0.0034 0.0095 0.0005 0.0183 -0.0089 90 N12 1s 0.0006 -0.0103 -0.0538 -0.0225 0.0320 -0.0484 -0.0286 -0.0291 -0.0165 0.0021 91 N12 2px 0.1362 -0.1965 0.1149 0.0462 0.0002 -0.0491 -0.0785 0.0291 0.0095 -0.0446 92 N12 2px 0.5460 -0.8840 0.4477 0.1295 -0.0729 -0.0541 -0.3161 0.5008 0.1741 -0.1565 93 N12 2py 0.0989 0.0641 0.0620 -0.0085 -0.0590 0.0833 -0.0225 0.0721 -0.0702 0.0375 94 N12 2py 0.1946 0.0631 0.1344 -0.1776 -0.4532 0.9625 0.0429 0.9491 -0.5736 0.0902 95 N12 2pz -0.1201 0.0537 0.0003 0.0451 -0.1253 0.0535 0.0017 -0.1576 0.0404 0.0813 96 N12 2pz -0.3252 0.1718 0.1775 0.0865 -0.7965 0.8126 0.0793 -1.5009 0.9566 0.3272 97 N3 1s -0.0039 -0.0186 -0.0274 -0.0066 0.0082 0.0191 0.0555 -0.0023 0.0159 0.0028 98 N3 2px 0.1527 -0.0864 -0.0314 -0.0448 0.0695 -0.0546 0.0082 -0.0510 0.0244 -0.0116 99 N3 2px 0.4641 -0.3851 0.0298 -0.2146 0.4420 -0.2229 0.4927 -0.5178 0.5060 -0.1663 100 N3 2pz 0.0757 0.0012 0.0739 -0.0401 -0.0076 0.0065 -0.0512 -0.0910 0.0269 -0.0614 101 N3 2pz 0.2621 0.0158 0.2888 -0.1187 -0.1471 -0.0221 -0.6676 -0.7227 0.1266 -0.1619 102 N45 1s 0.0108 0.0042 0.0289 0.0643 -0.0003 -0.0154 0.0390 -0.0148 -0.0030 0.0156 103 N45 2px 0.1024 0.0484 -0.1337 0.0241 -0.0472 -0.0116 -0.0537 0.0577 0.0966 -0.0477 104 N45 2px 0.4571 0.3923 -0.5787 0.1979 -0.1983 -0.2806 -0.5080 0.6765 1.1891 -0.3714 105 N45 2py 0.0094 -0.0931 -0.0206 -0.1394 0.0144 0.0511 -0.0205 0.0393 0.0020 0.0229 106 N45 2py -0.1858 -0.4000 -0.0371 -0.9212 0.2506 0.4928 -0.0874 0.3028 -0.5436 0.0350 107 N45 2pz 0.0395 -0.0141 -0.0561 -0.0081 -0.0267 0.0544 -0.0085 0.0263 -0.0410 -0.0405 108 N45 2pz 0.2044 -0.7564 -0.6936 -0.2969 -0.7223 0.2522 -0.0500 0.0821 -0.1303 -0.0791 109 N6 1s -0.0198 0.0361 0.0270 -0.0278 0.0034 -0.0182 -0.0106 -0.0045 0.0021 -0.0141 110 N6 2px 0.0211 0.0687 0.0357 0.0090 0.0164 -0.0071 0.0254 -0.0209 -0.0404 0.0257 111 N6 2px 0.0593 0.5185 0.1866 -0.2996 0.0528 0.0114 0.1716 -0.3812 -0.3921 0.0160 112 N6 2pz -0.0956 -0.0419 -0.0148 -0.0228 -0.0296 -0.0141 -0.0500 0.0392 0.0296 0.0657 113 N6 2pz -0.4074 -0.1758 -0.1307 -0.5945 -0.3449 -0.2072 -0.4244 0.3034 0.5836 0.1502 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2653 0.2808 0.3082 0.3493 0.3770 0.3851 0.6504 0.7148 0.7887 0.7997 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0031 0.0023 0.0170 -0.0127 0.0857 0.0488 0.0330 -0.0041 0.0008 -0.0087 2 FE1 1s -0.0016 -0.0009 0.0362 -0.0220 0.1547 0.0875 0.0984 -0.0115 -0.0092 -0.0075 3 FE1 1s -0.0306 0.0316 0.0507 -0.0607 0.3833 0.2206 -0.0074 -0.0028 0.0556 -0.0787 4 FE1 1s 0.4096 -0.3759 0.0770 0.3889 -2.3928 -2.0637 0.3811 0.0041 -1.0111 -0.1574 5 FE1 1s -2.1247 3.2700 0.8734 1.8790 -5.7507 11.7737 2.0484 -0.3380 4.1793 1.7808 6 FE1 1s -0.0591 0.1902 -0.3073 0.1789 -0.4426 0.6798 -0.0599 -0.0390 0.0407 -0.0270 7 FE1 2px 0.0010 -0.0008 0.0002 -0.0177 -0.0035 0.0035 0.0023 0.0035 -0.0117 0.0095 8 FE1 2px 0.0070 -0.0061 0.0012 -0.1299 -0.0258 0.0258 0.0170 0.0264 -0.0877 0.0710 9 FE1 2px 0.0334 -0.0020 0.0032 -0.1405 -0.0289 0.0186 -0.0083 -0.0153 0.0522 -0.0472 10 FE1 2px -1.0539 -0.6517 -0.1116 2.2327 0.4831 -0.2998 0.0834 0.3644 -0.2014 0.1929 11 FE1 2px 0.1171 0.4495 -0.0528 1.0450 0.2939 -0.5125 -0.1255 -0.3244 0.3534 -0.2856 12 FE1 2pz -0.0015 0.0012 -0.0033 0.0026 -0.0170 0.0017 0.0126 -0.0014 -0.0110 -0.0033 13 FE1 2pz -0.0112 0.0091 -0.0244 0.0186 -0.1245 0.0130 0.0937 -0.0105 -0.0821 -0.0246 14 FE1 2pz -0.0100 0.0088 -0.0395 0.0310 -0.1686 -0.0388 -0.0654 0.0095 0.0565 0.0685 15 FE1 2pz 0.0226 -0.0585 1.4184 -0.6046 3.2293 0.9657 0.5004 -0.0890 0.4355 -0.2452 16 FE1 2pz 0.3689 -0.7103 0.1384 -0.5260 1.4038 -2.6906 -0.5386 0.1356 -0.6879 -0.3983 17 FE1 3d0 -0.0058 0.0241 -0.0579 0.0249 -0.0644 0.0578 -0.1409 0.0192 0.1694 0.2623 18 FE1 3d0 0.0021 0.0220 -0.0888 0.0019 0.0151 0.0280 0.1923 -0.0258 -0.2385 -0.3861 19 FE1 3d0 0.3486 -0.9166 -0.5636 -0.1961 -0.5291 -3.1098 -1.2724 0.2547 -0.9806 0.4265 20 FE1 3d1+ 0.0842 0.0028 0.0054 0.0102 -0.0044 0.0041 -0.0112 -0.0234 0.1115 -0.1343 21 FE1 3d1+ 0.0882 -0.0160 0.0011 0.0517 0.0180 -0.0141 0.0566 0.0829 -0.3697 0.3660 22 FE1 3d1+ -1.5736 1.1151 -0.0725 -2.3166 -0.2433 -0.1862 -0.1435 -0.4899 0.6144 -0.5342 23 FE1 3d2+ 0.0623 -0.0781 -0.0037 -0.0050 -0.0097 -0.0005 0.0025 0.0503 -0.0246 0.0010 24 FE1 3d2+ 0.0940 -0.0948 0.0046 -0.0042 -0.0146 0.0363 -0.0278 -0.1020 0.1589 -0.0814 25 FE1 3d2+ -2.0657 2.1921 -0.0147 0.6283 0.4090 -0.5228 0.0307 -0.3010 -0.1645 -0.0066 26 FE1 4f0 0.0003 -0.0005 -0.0027 -0.0007 0.0024 -0.0006 -0.0036 0.0005 0.0021 0.0038 27 FE1 4f1+ -0.0002 0.0005 -0.0003 -0.0032 -0.0004 -0.0008 -0.0005 0.0007 0.0011 -0.0019 28 FE1 4f2+ -0.0002 0.0013 0.0001 0.0040 0.0011 -0.0003 0.0003 0.0006 -0.0007 0.0002 29 FE1 4f3+ 0.0009 -0.0007 0.0006 -0.0005 0.0034 0.0005 0.0004 -0.0001 -0.0006 -0.0010 30 FE2 1s 0.0070 0.0025 -0.0953 -0.0007 0.0015 -0.0239 0.0101 0.0010 -0.0043 0.0035 31 FE2 1s 0.0137 0.0079 -0.1997 -0.0035 0.0075 -0.0614 0.0707 0.0002 0.0278 0.0343 32 FE2 1s 0.0281 -0.0040 -0.3339 0.0055 -0.0142 -0.0404 -0.1809 0.0124 -0.1813 -0.1008 33 FE2 1s -0.1580 0.2805 2.5491 0.1474 -0.2862 0.9854 1.8434 -0.2209 1.1038 0.0613 34 FE2 1s 1.8963 -3.2383 -0.7491 -1.9781 5.6816 -11.7519 -2.4544 0.4024 -4.2570 -1.7300 35 FE2 1s 0.0861 -0.1887 0.0741 -0.1860 0.6672 -0.6350 -0.1525 0.0479 -0.0359 0.0091 36 FE2 2px -0.0108 -0.0105 -0.0008 0.0123 0.0029 -0.0009 -0.0007 -0.0185 -0.0033 0.0025 37 FE2 2px -0.0800 -0.0781 -0.0060 0.0920 0.0219 -0.0066 -0.0056 -0.1406 -0.0254 0.0187 38 FE2 2px -0.0526 -0.0370 -0.0014 0.0644 0.0119 -0.0047 0.0055 0.0933 0.0155 -0.0130 39 FE2 2px 0.7804 0.2790 0.0369 -1.9268 -0.4544 0.3078 -0.0763 -0.4305 0.1773 -0.1274 40 FE2 2px 0.8426 0.7536 0.0633 -0.6629 -0.0999 -0.0567 0.0594 0.6535 -0.0707 0.1198 41 FE2 2pz -0.0001 0.0027 -0.0116 0.0026 -0.0048 0.0156 -0.0232 0.0014 -0.0075 0.0002 42 FE2 2pz -0.0008 0.0204 -0.0864 0.0195 -0.0357 0.1169 -0.1754 0.0108 -0.0572 0.0018 43 FE2 2pz 0.0079 0.0111 -0.1446 0.0107 -0.0363 0.0040 0.0871 -0.0068 0.0027 -0.0272 44 FE2 2pz -0.1070 -0.1171 3.0535 -0.3786 1.5700 -0.2209 0.4530 -0.0687 0.3052 -0.2281 45 FE2 2pz 0.4672 -0.8005 -0.1068 -0.5300 1.7312 -2.8018 -0.1160 0.0732 -0.3463 -0.0309 46 FE2 3d0 0.0128 -0.0199 0.0724 -0.0201 0.1296 -0.0750 -0.1254 0.0273 0.2259 0.3014 47 FE2 3d0 0.0132 -0.0039 -0.0754 0.0033 -0.0133 0.0572 0.2388 -0.0548 -0.4923 -0.6538 48 FE2 3d0 -0.6770 0.7806 1.8995 0.1077 -0.5763 2.9641 0.5032 -0.0936 1.9780 1.1982 49 FE2 3d1+ 0.0071 -0.0493 0.0034 -0.0143 -0.0114 0.0350 -0.0111 -0.1845 -0.0444 0.1485 50 FE2 3d1+ -0.0267 -0.0328 0.0021 0.0422 -0.0005 0.0186 0.0386 0.6240 0.1465 -0.3487 51 FE2 3d1+ -0.1743 1.6688 -0.1132 -1.7719 -0.0096 -0.7341 -0.1307 -1.0357 -0.0446 0.2426 52 FE2 3d2+ -0.0409 -0.0139 -0.0155 -0.0125 0.0166 -0.0672 -0.0099 -0.0498 0.0371 -0.1971 53 FE2 3d2+ -0.0440 0.0052 0.0009 0.0078 -0.0138 0.0604 0.0291 0.2530 -0.0530 0.4074 54 FE2 3d2+ 1.7120 0.1579 0.2704 0.0281 -0.2944 0.8181 0.0329 -0.1051 -0.1268 -0.2805 55 FE2 4f0 0.0004 -0.0001 -0.0002 0.0002 -0.0037 -0.0036 0.0007 -0.0003 -0.0043 -0.0032 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0024 0.0005 -0.0008 0.0000 0.0020 0.0006 -0.0010 57 FE2 4f2+ -0.0025 -0.0023 -0.0002 0.0017 0.0002 0.0001 0.0001 0.0016 -0.0002 0.0005 58 FE2 4f3+ -0.0002 0.0004 -0.0026 0.0001 -0.0003 0.0007 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0534 0.0193 -0.0371 -0.0147 0.0084 -0.0203 0.0796 0.0718 0.0314 -0.1702 60 H1 1s 0.8272 0.7101 -0.9960 -0.0175 0.9763 0.2244 -0.3438 -0.0524 -0.0007 0.2841 61 H23 1s -0.0560 -0.0272 -0.0748 -0.0053 0.0101 0.0572 0.1686 -0.1039 -0.2068 -0.0323 62 H23 1s -0.6825 -0.6653 -2.1810 -0.4046 1.8008 1.0363 -0.7026 0.1570 0.2453 0.0583 63 O1 1s 0.0427 0.0531 0.0112 0.0400 -0.0187 -0.0344 -0.0185 0.0141 0.0124 0.0006 64 O1 1s -0.5271 -0.8614 0.0716 -0.4653 -0.1030 0.1674 -0.0201 0.1543 0.0910 -0.2062 65 O1 2px -0.0544 -0.0626 0.1500 0.0128 -0.1670 -0.0885 0.0758 0.0444 0.0180 -0.0733 66 O1 2px -0.1375 -0.1121 0.4607 0.1436 -0.4664 -0.1957 0.0101 0.0674 0.1065 0.0239 67 O1 2px -1.2714 -1.8793 0.9784 -0.4729 -1.1457 0.0838 0.2705 0.0309 0.0825 0.0885 68 O1 2pz 0.0887 0.0214 0.1135 -0.1591 0.0594 0.0425 0.0199 0.0504 -0.0187 0.0362 69 O1 2pz 0.2455 0.0664 0.2542 -0.5147 0.1394 0.0382 0.0562 0.0337 0.0621 -0.0085 70 O1 2pz 2.1954 -1.6030 -0.7777 -0.7175 0.3625 -2.4556 -0.8150 0.6138 -1.7951 -0.4499 71 O1 3d0 -0.0035 0.0081 0.0028 0.0032 0.0055 0.0059 -0.0229 0.0005 0.0205 0.0438 72 O1 3d1+ -0.0001 0.0026 0.0106 -0.0090 0.0136 0.0004 0.0105 0.0229 -0.0003 0.0052 73 O1 3d2+ -0.0016 -0.0048 0.0033 -0.0064 -0.0091 -0.0039 0.0225 0.0168 0.0016 -0.0498 74 O23 1s -0.0470 -0.0572 0.0060 -0.0260 -0.0591 -0.0428 -0.0378 -0.0051 -0.0013 0.0264 75 O23 1s 0.5601 0.8590 0.2960 0.4490 0.1618 -0.1545 -0.0069 -0.1520 -0.2800 -0.0546 76 O23 2px -0.1163 -0.0062 -0.1605 -0.0544 0.1563 0.1273 -0.0641 -0.0801 -0.1057 0.1947 77 O23 2px -0.2484 0.1016 -0.4746 -0.0914 0.4707 0.2867 -0.0198 0.1414 0.1622 -0.3117 78 O23 2px -1.3686 -0.5733 -0.9797 -0.4736 0.6775 1.2506 -0.2183 -0.2878 -0.3657 -0.1465 79 O23 2py 0.0402 -0.0429 -0.2799 -0.0262 0.2847 0.1439 -0.1537 0.1220 0.1470 -0.1228 80 O23 2py 0.1187 -0.1232 -0.8509 -0.0115 0.8449 0.3884 -0.0266 -0.0138 -0.1116 -0.0458 81 O23 2py -0.5303 -1.7584 -2.0832 -0.6759 1.5113 0.6539 -0.4721 0.2446 0.0946 -0.1754 82 O23 2pz -0.0980 -0.0511 0.2183 0.1162 0.2111 0.0437 0.0322 -0.0516 0.0365 -0.0259 83 O23 2pz -0.2733 -0.1514 0.4912 0.3779 0.5443 -0.0084 0.1074 -0.0318 0.1445 -0.0149 84 O23 2pz -0.4374 -1.0641 -2.1451 -0.3035 2.0287 -7.5306 -1.8514 -0.2528 -3.0656 -1.2492 85 O23 3d2- 0.0089 0.0082 0.0056 0.0119 -0.0094 -0.0110 0.0388 -0.0123 -0.0413 -0.0478 86 O23 3d1- -0.0069 0.0136 -0.0169 -0.0079 -0.0280 0.0020 -0.0097 0.0369 -0.0269 0.0095 87 O23 3d0 0.0062 -0.0077 0.0018 -0.0031 0.0120 -0.0047 -0.0470 0.0097 0.0471 0.0452 88 O23 3d1+ 0.0110 -0.0101 -0.0074 0.0140 -0.0180 0.0143 -0.0095 -0.0137 0.0013 0.0130 89 O23 3d2+ 0.0142 0.0101 -0.0050 0.0086 0.0119 -0.0119 -0.0247 0.0296 0.0485 -0.0332 90 N12 1s 0.0126 0.0186 -0.0047 0.0494 -0.0067 -0.0170 0.0558 0.0142 -0.0904 0.0442 91 N12 2px 0.0779 -0.0690 -0.0171 0.0532 -0.0395 -0.0820 -0.2209 0.0163 0.1528 -0.0038 92 N12 2px 1.0822 -1.2832 0.1119 -0.1331 0.2012 -0.1870 0.1846 0.2725 -0.6663 0.3679 93 N12 2py -0.0435 0.0542 -0.0315 0.0414 -0.0812 -0.1629 -0.4492 -0.0694 0.5217 -0.2309 94 N12 2py -1.0630 0.4309 0.1527 -0.2553 0.6100 -0.8441 0.1952 0.0688 -0.7821 0.2435 95 N12 2pz 0.0711 0.0151 -0.0260 0.0871 -0.0594 -0.0470 -0.2325 -0.0798 0.3129 -0.1859 96 N12 2pz 0.3691 -0.2695 -0.0395 0.4351 0.2259 0.8000 0.7989 0.1036 -0.5892 0.1488 97 N3 1s -0.0095 -0.0230 -0.0047 -0.0452 -0.0217 0.0003 0.0075 -0.0230 0.0462 -0.0464 98 N3 2px -0.0225 0.0373 0.0172 0.0186 0.0405 0.0772 0.1332 -0.0801 0.1039 -0.1558 99 N3 2px -0.6311 0.2944 -0.1373 0.0607 -0.1851 0.3336 0.1170 0.1248 -0.1569 0.2931 100 N3 2pz -0.0576 -0.0068 -0.0367 -0.0770 -0.0378 -0.0920 -0.1039 0.1596 -0.2470 0.2555 101 N3 2pz -0.2706 0.5990 -0.0127 -0.2720 0.1479 0.2648 0.3284 -0.3699 0.4450 -0.5685 102 N45 1s 0.0205 0.0414 0.0228 -0.0273 0.0014 -0.0197 0.0736 -0.0909 0.0393 0.0297 103 N45 2px -0.0296 0.0317 0.0889 -0.0429 -0.0290 0.1317 -0.3113 0.0261 -0.1573 -0.0357 104 N45 2px -0.7600 0.0955 -0.2306 -0.2024 -0.2318 0.1493 0.3435 -0.7307 0.4379 0.4040 105 N45 2py 0.0237 0.0447 0.1708 0.0277 -0.0405 0.2698 -0.5150 0.5081 -0.2271 -0.2018 106 N45 2py 0.4192 -0.1630 -0.1086 0.2657 -0.6600 1.2706 0.6887 -0.5693 0.7863 0.4160 107 N45 2pz -0.0128 -0.0786 -0.1049 0.0018 -0.0155 -0.0328 0.2809 -0.3299 0.2042 0.1273 108 N45 2pz 0.0280 -0.0031 0.5919 0.3320 -0.2472 0.9685 -0.6270 0.6875 -0.0824 -0.0220 109 N6 1s -0.0245 -0.0376 0.0093 0.0249 0.0016 0.0033 0.0451 0.0822 0.0374 0.0038 110 N6 2px 0.0511 0.0133 -0.0888 -0.0246 -0.0009 -0.0884 0.3502 0.4018 0.2441 0.0260 111 N6 2px 0.2405 -0.5151 0.1312 -0.0625 0.2259 -0.3189 -0.4557 -0.7419 -0.5465 -0.2578 112 N6 2pz 0.0085 0.0880 -0.0491 -0.0284 -0.0024 -0.0378 0.1643 0.2998 0.1192 0.0670 113 N6 2pz -0.3343 0.3101 0.2296 -0.3373 -0.1034 0.2030 -0.4095 -0.6532 -0.1049 0.0610 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8395 0.8945 0.9988 1.1016 1.1535 1.1810 1.2088 1.2167 1.2460 1.2695 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0025 0.0016 -0.0019 -0.0015 0.0136 -0.0041 0.0008 -0.0389 0.0022 -0.0043 2 FE1 1s -0.0513 -0.0289 -0.0109 -0.0050 0.0356 -0.0077 0.0042 -0.0958 0.0032 -0.0069 3 FE1 1s 0.2605 0.1518 0.0236 0.0017 0.0366 -0.0169 -0.0087 -0.1046 0.0149 -0.0286 4 FE1 1s -1.3449 -1.1247 -0.1404 0.0201 -0.9236 -0.0577 0.0480 0.9968 -0.0036 0.1219 5 FE1 1s 2.8609 3.7089 0.3808 0.0182 -1.3396 -0.1227 -0.3787 1.5820 0.0967 0.3325 6 FE1 1s -0.1097 -0.0595 0.0073 -0.0170 0.1432 -0.1394 0.0379 -0.1936 -0.0218 0.0176 7 FE1 2px -0.0020 0.0124 0.0011 0.0025 0.0011 -0.0007 0.0053 -0.0003 0.0008 0.0043 8 FE1 2px -0.0152 0.0928 0.0079 0.0192 0.0085 -0.0053 0.0404 -0.0025 0.0060 0.0326 9 FE1 2px -0.0043 -0.0441 -0.0009 -0.0093 -0.0003 -0.0103 -0.0258 0.0060 0.0033 -0.0279 10 FE1 2px 0.1461 -0.1182 -0.2208 0.1678 -0.1160 0.3237 -0.1564 -0.1510 0.0693 -0.0801 11 FE1 2px 0.0982 -0.4385 0.1386 -0.0126 0.0736 -0.2348 0.1893 0.1822 -0.2066 0.1577 12 FE1 2pz -0.0149 -0.0116 -0.0020 -0.0002 -0.0003 0.0041 0.0010 0.0035 -0.0024 0.0017 13 FE1 2pz -0.1118 -0.0868 -0.0152 -0.0016 -0.0016 0.0311 0.0074 0.0264 -0.0185 0.0131 14 FE1 2pz -0.0147 0.0208 0.0055 0.0018 -0.0134 -0.0075 -0.0051 0.0479 0.0076 0.0013 15 FE1 2pz 0.8615 0.5331 0.0759 -0.0295 0.7243 -0.1792 0.0162 -1.3740 0.0815 -0.2084 16 FE1 2pz 0.2274 -0.1783 -0.0253 0.0268 0.1200 0.2108 -0.0001 -0.2044 -0.0749 -0.0495 17 FE1 3d0 -0.2345 -0.0262 -0.0024 0.0010 0.0083 -0.0818 0.0092 -0.3385 0.0085 -0.0359 18 FE1 3d0 0.3747 0.0508 0.0045 0.0026 -0.1188 0.1665 -0.0226 0.8348 -0.0211 0.0935 19 FE1 3d0 -1.5535 -1.0025 -0.1454 0.0286 0.2958 0.3805 0.0537 -0.3944 -0.2050 -0.0007 20 FE1 3d1+ -0.0523 0.0319 -0.3065 -0.0651 -0.0930 0.2679 -0.0330 -0.0710 -0.1443 0.0046 21 FE1 3d1+ 0.0827 0.0494 0.6294 0.1061 0.2126 -0.6090 0.0359 0.1535 0.3294 -0.0612 22 FE1 3d1+ -0.1067 -0.4145 -0.7694 -0.2995 0.0370 -0.0632 0.2636 0.1066 0.0510 -0.3923 23 FE1 3d2+ -0.0347 0.1166 -0.4120 -0.2295 0.0797 -0.2230 0.0256 0.0651 0.1356 -0.1209 24 FE1 3d2+ 0.0834 -0.3057 0.8652 0.5192 -0.1783 0.4992 -0.0401 -0.1343 -0.3363 0.3497 25 FE1 3d2+ -0.2101 0.2477 -1.1647 -0.6307 0.0941 -0.2509 0.1369 0.0710 0.4449 -0.8824 26 FE1 4f0 -0.0039 -0.0016 -0.0003 0.0001 -0.0023 0.0009 0.0001 0.0063 -0.0004 0.0006 27 FE1 4f1+ -0.0011 0.0009 -0.0008 0.0015 0.0006 -0.0015 0.0003 0.0003 -0.0002 -0.0001 28 FE1 4f2+ -0.0003 0.0015 -0.0018 0.0010 -0.0008 0.0026 0.0016 -0.0007 -0.0016 0.0018 29 FE1 4f3+ 0.0005 -0.0003 0.0002 0.0000 0.0002 -0.0012 0.0003 -0.0028 0.0005 -0.0008 30 FE2 1s -0.0156 -0.0146 -0.0034 0.0006 -0.0062 0.0128 0.0004 0.0527 -0.0025 0.0053 31 FE2 1s -0.0352 -0.0264 -0.0088 0.0017 -0.0164 0.0374 -0.0002 0.1554 -0.0005 0.0102 32 FE2 1s -0.0614 -0.0854 -0.0086 0.0005 -0.0054 0.0162 0.0075 0.0445 -0.0349 0.0311 33 FE2 1s 1.0554 0.7973 0.1223 -0.0090 -0.5726 -0.6180 -0.0290 -0.6245 0.2839 -0.1916 34 FE2 1s -2.7408 -3.5350 -0.3924 0.0075 0.8890 0.0130 0.3935 -1.8533 -0.2464 -0.2880 35 FE2 1s 0.1072 0.0354 -0.0014 0.0092 0.0733 0.1962 -0.0458 0.2541 0.0657 -0.0407 36 FE2 2px -0.0011 0.0065 -0.0058 0.0039 -0.0002 0.0018 0.0065 0.0005 -0.0030 0.0057 37 FE2 2px -0.0085 0.0498 -0.0443 0.0297 -0.0013 0.0142 0.0500 0.0038 -0.0233 0.0443 38 FE2 2px 0.0068 -0.0365 0.0218 -0.0455 -0.0026 -0.0029 -0.0419 -0.0074 0.0276 -0.0313 39 FE2 2px -0.0844 0.0493 0.1244 0.4555 -0.0215 0.0798 -0.0541 -0.0577 0.1436 -0.0949 40 FE2 2px 0.1532 -0.2123 0.1694 -0.2961 0.0236 -0.0980 -0.1838 0.0755 -0.4764 0.0059 41 FE2 2pz -0.0092 -0.0048 -0.0004 0.0001 -0.0030 -0.0001 -0.0001 0.0017 0.0001 -0.0001 42 FE2 2pz -0.0699 -0.0365 -0.0033 0.0005 -0.0233 -0.0009 -0.0008 0.0133 0.0009 -0.0008 43 FE2 2pz 0.0455 0.0104 0.0006 0.0003 -0.0049 0.0142 0.0012 0.0682 -0.0096 0.0156 44 FE2 2pz 0.6599 0.3785 0.0576 -0.0115 0.0248 -0.5304 0.0306 -1.4236 0.1630 -0.2766 45 FE2 2pz -0.4105 -0.5144 -0.0538 0.0041 0.1973 0.1493 -0.0023 0.0417 0.1810 -0.1641 46 FE2 3d0 -0.1753 -0.0126 -0.0089 0.0070 -0.1451 0.0184 -0.0001 0.2095 -0.0221 0.0345 47 FE2 3d0 0.3847 0.0068 0.0170 -0.0171 0.3337 -0.0964 0.0085 -0.6542 0.0607 -0.1053 48 FE2 3d0 0.7149 1.2795 0.1356 0.0000 -0.1136 -0.1411 -0.0513 -0.1795 -0.1078 0.1270 49 FE2 3d1+ 0.1532 -0.1878 0.0599 -0.3926 -0.0617 0.1266 -0.0044 -0.0545 0.0680 -0.0770 50 FE2 3d1+ -0.3234 0.3850 -0.1080 0.9494 0.1426 -0.2974 -0.0069 0.1375 -0.2028 0.1978 51 FE2 3d1+ 0.3312 -0.7006 -0.2679 -0.3037 -0.0281 0.0864 0.5835 0.0047 0.2996 -0.4458 52 FE2 3d2+ -0.2521 0.2884 0.2266 -0.2289 -0.0238 0.0309 -0.0973 -0.0275 0.0380 -0.0152 53 FE2 3d2+ 0.5906 -0.7379 -0.5217 0.5461 0.0629 -0.0826 0.2432 0.0785 -0.1403 0.0452 54 FE2 3d2+ -0.7046 1.4086 0.4911 -0.1379 -0.0501 0.0447 -0.8544 -0.1484 -0.0713 0.0625 55 FE2 4f0 0.0002 -0.0017 -0.0004 0.0004 -0.0019 0.0016 0.0004 0.0080 -0.0004 0.0009 56 FE2 4f1+ -0.0002 -0.0007 -0.0018 -0.0032 -0.0007 0.0016 0.0009 -0.0004 -0.0021 -0.0024 57 FE2 4f2+ 0.0007 -0.0018 0.0012 -0.0029 0.0004 -0.0017 -0.0029 0.0002 -0.0004 -0.0013 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0008 0.0002 0.0043 0.0005 0.0009 59 H1 1s 0.0157 -0.1295 -0.0996 0.3105 -0.8066 0.1215 -0.2738 -0.2893 0.5914 -0.4395 60 H1 1s 0.0992 -0.0610 0.3629 -0.8467 1.5508 -0.4511 0.5771 0.6228 -1.2665 1.0080 61 H23 1s 0.0639 0.1093 0.0675 -0.2614 -1.1508 -0.8977 0.3182 0.2259 -0.5319 0.4069 62 H23 1s -0.1790 0.1603 -0.3220 0.7662 1.9968 1.9640 -0.6322 -0.6531 0.9871 -0.8648 63 O1 1s -0.0054 -0.0146 -0.0321 0.1315 -0.0225 0.0586 -0.0082 -0.0309 0.0099 -0.0091 64 O1 1s 0.0998 -0.1017 0.0014 0.0605 -0.2153 -0.0162 -0.0481 -0.0912 0.2388 -0.0687 65 O1 2px -0.0286 0.0088 -0.0594 0.0227 0.2593 0.0139 0.0270 0.0940 -0.2694 0.1140 66 O1 2px -0.0503 -0.0205 -0.0816 0.3582 -0.2604 0.1792 0.0146 -0.1162 0.1057 -0.0127 67 O1 2px -0.1044 0.0736 -0.2618 0.8205 -0.9392 0.4853 -0.2993 -0.5316 0.8645 -0.5643 68 O1 2pz 0.0128 -0.0006 -0.0961 0.0823 0.0145 -0.0682 0.0531 0.1322 0.0263 0.1040 69 O1 2pz 0.1299 0.1319 0.0289 0.1505 0.1374 -0.2256 -0.0244 -0.1671 0.0310 -0.2154 70 O1 2pz -1.4746 -0.7936 0.4868 0.1248 0.2035 0.2390 -0.2566 -0.5288 -0.1681 0.5612 71 O1 3d0 -0.0004 -0.0181 0.0229 0.0089 0.0438 -0.0130 0.0208 0.0093 -0.0644 0.0502 72 O1 3d1+ 0.0182 0.0168 -0.0158 0.0516 0.0338 -0.0742 0.0149 -0.0111 0.0243 -0.0110 73 O1 3d2+ 0.0072 -0.0165 -0.0264 0.0618 -0.1115 0.0238 -0.0492 -0.0373 0.0703 -0.0597 74 O23 1s -0.0157 0.0004 0.0328 -0.1289 0.0141 -0.0811 0.0075 0.0233 0.0060 -0.0049 75 O23 1s 0.1969 0.1846 0.0038 -0.0391 -0.3539 -0.2156 0.0622 0.0075 -0.2518 0.0631 76 O23 2px 0.1001 -0.0429 0.1358 0.0920 -0.1812 -0.2004 -0.0352 0.0259 -0.0193 -0.0108 77 O23 2px -0.0365 0.0035 -0.1836 0.0400 0.1181 0.2442 -0.0054 -0.0366 -0.1165 0.0909 78 O23 2px -0.5531 1.4135 -0.6731 0.2186 0.4771 0.8069 -0.4426 -0.4065 0.9036 -0.9599 79 O23 2py -0.1011 0.0854 -0.1502 -0.0055 -0.3496 -0.2265 0.0506 0.0263 -0.2162 0.0839 80 O23 2py 0.1953 -0.0017 0.0119 0.3771 0.2061 0.4053 0.0410 -0.0853 0.0239 0.0319 81 O23 2py 0.4239 -0.7587 0.1096 0.7559 0.9754 0.9952 -0.1398 -0.1909 0.4704 -0.0975 82 O23 2pz -0.0351 -0.0049 0.0868 -0.0841 -0.0796 0.1172 -0.0575 0.1790 -0.0946 0.0343 83 O23 2pz 0.3195 0.1887 0.0197 -0.1449 0.0410 0.1537 -0.0054 -0.5460 0.1362 -0.0707 84 O23 2pz -2.5487 -3.5656 -0.9711 -0.1428 0.6727 -0.1525 0.7185 -0.5667 -0.2248 -0.6028 85 O23 3d2- 0.0052 0.0403 -0.0168 -0.0524 -0.1336 -0.1134 0.0414 0.0378 -0.0640 0.0474 86 O23 3d1- -0.0390 0.0067 0.0236 0.0603 0.0055 -0.0365 0.0063 0.0731 0.0069 0.0178 87 O23 3d0 -0.0499 0.0222 -0.0202 -0.0094 0.0558 0.0459 -0.0220 -0.0477 0.0559 -0.0487 88 O23 3d1+ 0.0078 -0.0304 -0.0822 -0.0008 0.0040 -0.0240 0.0125 0.0474 0.0095 -0.0035 89 O23 3d2+ -0.0613 0.0449 -0.0741 0.0194 0.0801 0.0578 -0.0398 -0.0149 0.0174 -0.0330 90 N12 1s -0.0760 -0.0091 -0.0107 -0.0023 -0.0008 0.0123 -0.0013 0.0000 0.0033 -0.0077 91 N12 2px 0.2799 0.1035 0.1717 0.0807 0.0941 -0.2688 -0.2507 -0.0284 0.0849 -0.2097 92 N12 2px -0.3962 -0.1280 0.2144 0.0961 0.1140 0.1044 0.1277 -0.1154 -0.1312 0.3158 93 N12 2py 0.4839 0.1005 -0.0670 -0.0901 0.0348 -0.0946 0.2479 -0.1532 -0.0516 0.2034 94 N12 2py -0.8111 -0.3635 -0.4084 -0.1328 0.2305 0.0524 -0.0722 -0.1587 0.2352 -0.4719 95 N12 2pz 0.2816 0.0442 0.1129 0.0198 -0.0830 -0.0633 -0.1052 0.3070 0.0886 -0.0667 96 N12 2pz -0.4503 -0.0816 0.0333 0.0172 -0.0304 -0.1101 0.0093 -0.1502 0.0683 0.0780 97 N3 1s -0.0320 -0.0694 0.0031 0.0006 0.0078 -0.0181 0.0059 0.0123 0.0001 0.0060 98 N3 2px -0.1475 -0.2610 -0.0938 -0.0221 -0.1039 0.2153 0.0840 0.0559 -0.2361 0.2281 99 N3 2px 0.3076 0.4232 -0.1037 -0.0768 -0.0178 -0.2810 -0.0446 0.1293 0.3454 -0.2947 100 N3 2pz 0.2309 0.4203 -0.0679 0.0301 -0.1797 0.3880 -0.0136 -0.0925 -0.2033 0.1141 101 N3 2pz -0.3475 -0.7554 -0.0867 -0.0892 0.1251 -0.4434 0.1410 0.1940 0.1283 -0.1116 102 N45 1s 0.0158 0.0515 -0.0083 0.0177 0.0024 0.0005 0.0023 -0.0041 0.0187 -0.0013 103 N45 2px -0.0132 -0.1784 -0.0073 -0.0623 0.0221 -0.0795 -0.7645 0.2636 -0.6642 -0.6092 104 N45 2px 0.3112 0.0351 -0.0685 -0.0520 -0.0258 0.1390 0.8478 -0.0569 0.7071 0.5551 105 N45 2py -0.1367 -0.1561 0.1833 -0.2216 -0.0755 0.2831 0.6157 0.3263 0.3116 -0.1685 106 N45 2py 0.0823 0.9906 0.1346 0.1176 0.0013 -0.0393 -0.7386 -0.0959 -0.1457 0.2115 107 N45 2pz 0.0259 0.2543 -0.0023 0.2219 0.0239 0.2518 0.3138 0.6286 0.0964 -0.5786 108 N45 2pz -0.1426 -0.0448 0.0703 -0.0919 0.0528 -0.2631 -0.3121 -0.6245 -0.3809 0.6741 109 N6 1s 0.0211 -0.0098 0.0126 -0.0174 0.0006 -0.0011 -0.0083 0.0016 -0.0097 -0.0021 110 N6 2px 0.1049 -0.0225 0.1823 -0.2249 -0.0210 -0.0074 0.2237 -0.1669 -0.2654 -0.3519 111 N6 2px -0.3216 0.0296 -0.0153 0.0762 -0.0232 0.0602 -0.1908 -0.0764 0.3662 0.2968 112 N6 2pz 0.0863 -0.0566 0.0134 -0.2195 0.0100 0.0860 -0.4649 0.2350 0.3092 0.3932 113 N6 2pz -0.0902 -0.0098 -0.0799 0.0882 0.0034 -0.0349 0.4808 -0.2954 -0.1508 -0.4064 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2774 1.2995 1.3223 1.3283 1.3872 1.4173 1.4449 1.4601 1.6374 2.1376 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0409 0.0054 0.0026 -0.0035 -0.0069 -0.0003 -0.0052 -0.0018 0.0228 0.0377 2 FE1 1s -0.1025 0.0100 -0.0073 0.0093 -0.0260 -0.0027 -0.0412 -0.0153 0.0131 0.1541 3 FE1 1s -0.1043 0.0311 0.0725 -0.0957 0.0220 0.0094 0.1388 0.0518 0.2974 -0.1505 4 FE1 1s 0.3169 -0.1413 -0.4156 0.5263 -0.0454 -0.0071 -0.7285 -0.2706 -1.9423 0.4843 5 FE1 1s 2.7809 -0.4296 -0.0311 0.2742 0.6483 0.0500 4.4414 1.6441 0.6465 3.4932 6 FE1 1s 0.2499 -0.0551 -0.1728 0.2085 0.0677 -0.0028 0.1739 0.0593 0.1125 0.3769 7 FE1 2px 0.0016 -0.0001 -0.0077 -0.0037 0.0085 0.0376 -0.0007 -0.0085 0.0009 0.0013 8 FE1 2px 0.0122 -0.0009 -0.0586 -0.0287 0.0649 0.2888 -0.0058 -0.0651 0.0072 0.0105 9 FE1 2px -0.0104 -0.0198 0.0732 0.0337 -0.0417 -0.2509 0.0195 0.0133 -0.0069 -0.0131 10 FE1 2px 0.0877 0.1372 -0.3614 -0.1347 -0.0402 0.6830 -0.4030 1.0052 0.0235 0.0423 11 FE1 2px -0.1133 0.4070 0.1821 0.1080 -0.2402 0.0981 0.0550 -0.2075 -0.0146 0.0036 12 FE1 2pz -0.0004 0.0001 0.0021 -0.0027 -0.0039 0.0010 0.0148 0.0043 0.0180 0.0166 13 FE1 2pz -0.0034 0.0007 0.0165 -0.0210 -0.0301 0.0074 0.1141 0.0333 0.1398 0.1309 14 FE1 2pz 0.0713 -0.0132 -0.0275 0.0360 0.0287 -0.0045 -0.0642 -0.0181 -0.2072 -0.1256 15 FE1 2pz -1.0733 0.2075 0.2436 -0.3527 -0.0095 0.0256 0.2712 0.1055 1.2525 -0.8203 16 FE1 2pz -0.5390 0.1583 0.4376 -0.5553 -0.1886 -0.0094 -0.8562 -0.3029 -0.2259 -1.1239 17 FE1 3d0 -0.2849 0.0502 0.0587 -0.0770 -0.0366 -0.0102 -0.2049 -0.0695 0.0872 -0.0343 18 FE1 3d0 0.7110 -0.1277 -0.1402 0.1887 0.0864 0.0231 0.5338 0.1820 -0.1802 0.1836 19 FE1 3d0 -0.6704 0.1919 0.5398 -0.6857 -0.2997 0.0275 -0.8052 -0.3071 -1.1390 0.0808 20 FE1 3d1+ 0.0123 0.2142 -0.1534 -0.0505 0.2439 0.0368 -0.0143 -0.0377 0.0041 0.0014 21 FE1 3d1+ -0.0295 -0.5377 0.4597 0.2013 -0.4943 -0.4299 0.0865 0.0166 -0.0131 -0.0082 22 FE1 3d1+ 0.1344 0.6488 0.1832 -0.0670 0.3751 -0.0696 0.1474 -0.6813 -0.0116 -0.0258 23 FE1 3d2+ 0.0368 -0.0460 0.0202 -0.0611 -0.1508 -0.0126 0.0231 -0.0391 -0.0034 -0.0002 24 FE1 3d2+ -0.0945 0.1547 -0.0814 0.1205 0.3188 0.2688 -0.0966 0.1610 0.0104 0.0030 25 FE1 3d2+ 0.3111 0.6296 0.4182 0.1769 -0.1468 -0.2880 -0.1194 0.3441 -0.0049 0.0017 26 FE1 4f0 0.0044 -0.0003 -0.0004 0.0001 0.0004 0.0010 0.0128 0.0041 0.0081 0.0090 27 FE1 4f1+ -0.0006 0.0003 0.0032 0.0037 -0.0033 -0.0121 -0.0004 0.0049 -0.0001 -0.0006 28 FE1 4f2+ -0.0002 -0.0001 0.0025 0.0028 0.0024 0.0130 -0.0036 0.0066 0.0005 0.0004 29 FE1 4f3+ -0.0045 0.0002 0.0001 -0.0008 0.0012 0.0007 0.0084 0.0029 0.0067 0.0051 30 FE2 1s 0.0363 -0.0077 -0.0120 0.0152 -0.0024 -0.0015 -0.0062 -0.0041 0.0339 0.1741 31 FE2 1s 0.0852 -0.0208 -0.0378 0.0469 -0.0028 -0.0014 0.0011 -0.0054 0.0703 0.6842 32 FE2 1s 0.1369 -0.0171 0.0012 0.0050 -0.0262 -0.0166 -0.1114 -0.0414 0.1972 -0.5328 33 FE2 1s -0.8192 0.0808 -0.1948 0.2090 0.2849 0.0801 0.6460 0.2712 -1.3103 0.0139 34 FE2 1s -2.5953 0.4754 0.3412 -0.6424 -0.7230 -0.0604 -4.3908 -1.6320 -0.4680 -4.0102 35 FE2 1s -0.3009 0.0464 0.1003 -0.1262 -0.0452 0.0014 -0.1911 -0.0638 0.0476 -0.2683 36 FE2 2px -0.0015 -0.0045 -0.0068 -0.0056 0.0058 0.0434 -0.0003 -0.0116 0.0014 -0.0061 37 FE2 2px -0.0116 -0.0349 -0.0527 -0.0435 0.0454 0.3382 -0.0019 -0.0912 0.0111 -0.0487 38 FE2 2px 0.0117 0.0451 0.0621 0.0554 -0.0445 -0.3213 -0.0176 0.1458 -0.0109 0.0612 39 FE2 2px 0.0685 -0.1679 -0.1138 -0.1433 0.0979 0.2458 0.3927 -1.2181 -0.0041 -0.0588 40 FE2 2px -0.1391 -0.0845 0.0623 0.0981 0.1387 0.1787 -0.0603 0.0814 0.0090 -0.0230 41 FE2 2pz -0.0003 0.0000 0.0004 -0.0008 0.0020 0.0018 0.0195 0.0071 -0.0238 -0.1209 42 FE2 2pz -0.0025 0.0003 0.0033 -0.0060 0.0157 0.0143 0.1526 0.0559 -0.1872 -0.9715 43 FE2 2pz 0.0862 -0.0140 -0.0152 0.0234 -0.0149 -0.0159 -0.1235 -0.0478 0.2735 1.2268 44 FE2 2pz -1.3047 0.2180 0.1025 -0.2025 0.1252 0.0705 0.1892 0.0981 -0.9578 -1.5860 45 FE2 2pz -1.1101 0.1358 -0.0159 -0.0375 -0.1039 0.0023 -0.9154 -0.3266 -0.0106 -1.0119 46 FE2 3d0 0.2090 -0.0313 -0.0181 0.0266 0.0123 0.0051 0.1644 0.0536 0.0590 0.0168 47 FE2 3d0 -0.6505 0.1017 0.0619 -0.0905 -0.0355 -0.0125 -0.4805 -0.1569 -0.1251 -0.0876 48 FE2 3d0 1.1436 -0.1362 0.0568 -0.0037 0.1385 -0.0265 0.8061 0.3011 -0.7732 -0.0719 49 FE2 3d1+ 0.0322 0.0277 0.0486 0.0478 0.0129 -0.0443 -0.0047 0.0196 -0.0009 0.0011 50 FE2 3d1+ -0.0868 -0.1351 -0.1983 -0.1913 -0.0025 0.3465 0.0689 -0.2757 0.0065 -0.0035 51 FE2 3d1+ 0.1124 0.3278 0.0141 -0.1779 0.1935 -0.1351 0.1508 -0.6836 -0.0192 -0.0326 52 FE2 3d2+ 0.0234 -0.0337 -0.0374 -0.0113 -0.0611 -0.0122 -0.0018 0.0462 -0.0004 0.0048 53 FE2 3d2+ -0.0768 0.0634 0.0779 -0.0031 0.2084 0.1850 0.0324 -0.2739 0.0018 -0.0140 54 FE2 3d2+ 0.0064 -0.5752 0.2325 0.4236 -0.3487 -0.4246 0.2019 -0.0497 0.0126 0.0002 55 FE2 4f0 0.0065 -0.0008 -0.0003 0.0005 0.0017 0.0011 0.0156 0.0053 -0.0099 -0.0012 56 FE2 4f1+ -0.0002 0.0025 0.0032 0.0032 0.0016 -0.0140 -0.0008 0.0049 -0.0003 -0.0003 57 FE2 4f2+ 0.0007 0.0017 -0.0042 -0.0032 -0.0037 -0.0099 -0.0040 0.0150 -0.0002 0.0012 58 FE2 4f3+ 0.0031 -0.0006 -0.0016 0.0023 -0.0010 -0.0011 -0.0101 -0.0036 0.0078 0.0102 59 H1 1s 0.1021 -0.2026 0.0624 0.1074 -0.1753 -0.2493 0.0027 0.0889 0.2946 -0.0405 60 H1 1s -0.2531 0.4632 0.3607 -0.1373 0.3046 -0.6955 0.0103 0.0854 1.0333 -0.1293 61 H23 1s -0.3996 0.2444 -0.1258 -0.0436 0.2090 0.2418 -0.0455 -0.1056 0.5944 -0.0715 62 H23 1s 0.9990 -0.4967 0.0867 -0.3773 -0.6097 0.6239 0.1394 -0.0689 2.0959 -0.2106 63 O1 1s -0.0035 0.0069 -0.1168 -0.0588 0.0480 0.0672 -0.0435 -0.0117 -0.2927 0.2665 64 O1 1s 0.0454 -0.1324 0.0083 -0.0741 -0.0398 0.1890 -0.0474 -0.0535 -0.2052 0.4903 65 O1 2px -0.0206 0.1730 0.1148 0.0430 0.0843 -0.7131 0.0141 0.1644 0.5183 -0.0687 66 O1 2px -0.0165 -0.0906 -0.5036 -0.1848 0.1167 1.5605 -0.0494 -0.3795 -1.6062 0.1063 67 O1 2px 0.3060 -0.3470 -0.2590 -0.1026 -0.0952 0.1295 -0.0031 0.0242 -0.7839 0.0499 68 O1 2pz 0.2196 0.0791 -0.1028 0.1011 -0.2235 0.1332 -0.7400 0.5588 0.0084 -0.0449 69 O1 2pz -0.5153 -0.2945 0.3028 -0.2478 0.2440 -0.2638 1.3340 -1.1409 -0.0129 0.0172 70 O1 2pz -0.4943 -0.0667 -0.2258 0.2123 -0.4988 0.0969 -1.5049 -0.0509 -0.1477 -0.4873 71 O1 3d0 -0.0229 0.0273 0.0119 -0.0048 0.0337 0.0552 -0.0157 -0.0222 -0.0073 0.2713 72 O1 3d1+ -0.0364 -0.0305 0.0285 -0.0138 -0.0275 -0.0193 0.0836 -0.0999 0.0014 0.1366 73 O1 3d2+ 0.0167 -0.0125 0.0181 0.0259 -0.0069 -0.0739 0.0021 0.0207 0.0562 0.1283 74 O23 1s -0.0398 -0.0042 0.0894 0.0946 -0.0136 -0.0549 -0.0553 -0.0174 -0.5743 0.5203 75 O23 1s -0.1043 0.1605 0.0420 0.0175 0.0654 -0.1806 -0.0961 0.0061 -0.3863 0.9344 76 O23 2px -0.0642 0.0871 -0.8698 -0.6344 -0.0732 -0.6387 -0.0063 0.0703 -0.5388 0.0590 77 O23 2px 0.0660 0.0017 1.2777 0.8838 0.1988 1.0675 0.0028 -0.1340 1.6492 -0.0847 78 O23 2px 0.5508 -0.3533 -0.3856 -0.1167 -0.5288 -0.8183 0.1191 0.2721 0.7867 -0.0010 79 O23 2py -0.1925 0.1581 0.5157 0.5568 0.2527 -0.4294 -0.0627 0.1415 -0.9120 0.1007 80 O23 2py 0.2269 -0.0857 -1.0328 -1.0683 -0.2391 1.0982 0.0917 -0.3585 2.8235 -0.1437 81 O23 2py 0.2123 -0.2344 -0.0687 -0.0615 0.0816 0.5718 0.0009 -0.1201 1.3705 -0.0500 82 O23 2pz 0.3789 -0.2103 -0.0864 0.2005 0.0619 -0.2815 -0.7233 -1.0769 0.0054 -0.0961 83 O23 2pz -0.8489 0.5783 0.1317 -0.3991 0.0230 0.5195 1.1503 2.0337 0.0068 0.0846 84 O23 2pz -0.8756 0.2767 0.0647 -0.1851 -0.2093 -0.1944 -2.8127 -1.5848 -0.3327 -0.9417 85 O23 3d2- -0.0412 0.0296 -0.0745 -0.0562 0.0102 0.0637 -0.0009 -0.0297 0.0963 0.1988 86 O23 3d1- 0.0530 -0.0530 0.0154 0.0182 -0.0383 -0.0301 -0.0248 -0.1408 -0.0116 -0.2219 87 O23 3d0 0.0208 -0.0226 0.0083 -0.0198 -0.0405 -0.0562 -0.0203 0.0091 -0.0196 0.5018 88 O23 3d1+ 0.0354 -0.0082 0.0015 -0.0045 -0.0381 -0.0147 -0.0255 -0.0405 -0.0070 -0.0999 89 O23 3d2+ 0.0271 0.0166 -0.0752 -0.0630 -0.0032 -0.0359 0.0034 -0.0073 -0.0549 -0.1265 90 N12 1s 0.0054 -0.0116 -0.0025 0.0191 0.0123 -0.0097 0.0001 0.0093 -0.0123 0.0001 91 N12 2px 0.1480 0.9664 -0.1934 0.4137 -0.4583 0.0920 0.1414 -0.2404 0.0637 -0.0056 92 N12 2px -0.3616 -1.1358 0.0928 -0.4711 0.4349 -0.1819 -0.1474 0.0236 -0.1957 -0.0369 93 N12 2py -0.1556 -0.6537 -0.3607 0.3115 -0.0894 -0.0535 0.0289 0.0808 0.1220 -0.0046 94 N12 2py -0.0484 0.6420 0.5368 -0.2239 -0.0236 0.0070 -0.2612 0.0931 -0.3546 -0.0766 95 N12 2pz 0.0716 0.1339 0.6844 -0.8807 0.0723 0.0206 -0.2191 -0.0268 -0.0336 -0.0073 96 N12 2pz 0.1347 -0.3975 -0.9756 1.0838 -0.1187 -0.0523 0.0037 0.1681 0.2956 -0.0715 97 N3 1s 0.0001 0.0082 -0.0137 -0.0018 -0.0021 0.0115 0.0029 -0.0076 -0.0051 0.0000 98 N3 2px -0.1235 -0.0215 0.0969 -0.0928 -0.7232 -0.0030 0.1027 -0.0861 -0.1000 0.0050 99 N3 2px 0.2864 -0.1531 0.0392 0.1531 0.5263 -0.1132 -0.0165 0.2232 0.2234 0.0409 100 N3 2pz -0.0554 -0.0013 0.1087 -0.0417 -0.2340 -0.0389 -0.0064 -0.0289 -0.0093 -0.0002 101 N3 2pz 0.1216 0.1598 -0.1871 0.2839 0.3447 0.0313 -0.0207 -0.1970 0.1396 -0.0499 102 N45 1s -0.0110 0.0016 0.0085 0.0093 -0.0010 -0.0124 0.0044 -0.0002 -0.0104 0.0038 103 N45 2px -0.2418 -0.3017 -0.0625 0.0641 -0.0534 0.1313 -0.0603 0.1033 0.0625 0.0616 104 N45 2px 0.4393 0.5122 -0.0538 -0.1552 0.1287 -0.1421 0.0694 0.0941 -0.1568 0.1132 105 N45 2py -0.2501 0.1756 -0.0999 0.0042 0.0097 -0.0232 -0.0257 -0.0419 0.0972 0.1063 106 N45 2py 0.5695 -0.4170 0.2141 0.2370 -0.0719 -0.1464 0.3016 0.0123 -0.2391 0.1854 107 N45 2pz -0.6535 0.0337 -0.0900 0.1514 -0.0205 -0.0088 -0.1246 -0.0209 0.0127 -0.0833 108 N45 2pz 1.0237 -0.1442 0.1451 -0.0650 -0.0225 0.0431 -0.0806 0.1423 -0.2324 0.0567 109 N6 1s -0.0109 -0.0007 -0.0091 -0.0064 0.0037 0.0122 -0.0018 0.0021 -0.0042 0.0014 110 N6 2px 0.1796 -0.0202 -0.0195 -0.0699 -0.0249 0.0367 -0.0099 0.0305 -0.0588 -0.0664 111 N6 2px -0.2918 0.0151 0.1064 0.1216 -0.0479 -0.1638 -0.0542 -0.0748 0.1404 -0.0963 112 N6 2pz -0.3509 0.0168 -0.0812 0.0446 0.0526 0.0156 -0.0446 -0.0221 0.0099 -0.0429 113 N6 2pz 0.6293 0.0128 0.0425 -0.1261 -0.0632 -0.1064 0.0213 -0.1924 -0.1312 0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2109 2.2432 2.2463 2.3181 2.4442 2.4745 2.4944 2.5634 2.6751 2.7048 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0043 -0.0508 -0.0993 -0.0048 -0.0089 -0.1999 0.0910 -0.0080 -0.0009 -0.0392 2 FE1 1s 0.0158 -0.1779 -0.3499 -0.0183 -0.0351 -0.7910 0.3672 -0.0326 -0.0010 -0.1205 3 FE1 1s -0.0098 0.0667 0.1387 0.0121 0.0277 0.6232 -0.2923 0.0288 -0.0097 -0.0604 4 FE1 1s -0.0187 0.5205 0.9303 0.0054 -0.0202 -0.4967 0.3876 -0.0349 0.0536 0.7067 5 FE1 1s 0.1387 1.8350 3.3630 0.0850 -0.0118 0.3607 -1.3425 0.0626 -0.1422 -1.1383 6 FE1 1s 0.0098 0.1803 0.3264 0.0067 -0.0015 -0.0103 -0.1290 0.0021 -0.0055 -0.0063 7 FE1 2px -0.0444 0.0096 -0.0050 -0.0836 -0.0312 0.0040 -0.0008 -0.0876 0.0353 -0.0133 8 FE1 2px -0.3520 0.0753 -0.0392 -0.6664 -0.2502 0.0323 -0.0061 -0.7059 0.2866 -0.1078 9 FE1 2px 0.4354 -0.0862 0.0445 0.8186 0.3337 -0.0433 0.0068 0.9335 -0.3406 0.1279 10 FE1 2px -1.0045 -0.1454 0.0678 -0.6850 -0.8524 0.0745 -0.0019 -1.1497 0.2711 0.0003 11 FE1 2px -0.2895 -0.0347 0.0154 -0.2055 -0.1638 0.0172 -0.0054 -0.2853 0.1455 -0.0052 12 FE1 2pz 0.0037 -0.0486 -0.0912 -0.0030 -0.0015 -0.0266 0.0651 -0.0005 0.0060 0.0877 13 FE1 2pz 0.0292 -0.3857 -0.7240 -0.0243 -0.0119 -0.2132 0.5234 -0.0039 0.0482 0.7105 14 FE1 2pz -0.0340 0.4826 0.9063 0.0305 0.0162 0.3047 -0.6444 0.0064 -0.0587 -0.8603 15 FE1 2pz 0.0197 -0.9606 -1.7761 -0.0456 -0.0243 -0.5985 0.9342 -0.0089 0.0209 0.0952 16 FE1 2pz -0.0331 -0.5534 -1.0072 -0.0227 0.0026 -0.0894 0.4611 -0.0114 0.0266 0.1487 17 FE1 3d0 -0.0024 0.0016 0.0021 0.0002 -0.0006 -0.0235 0.0083 -0.0009 0.0053 0.0658 18 FE1 3d0 0.0094 0.0351 0.0649 0.0016 0.0001 0.0324 -0.0767 0.0023 -0.0140 -0.1390 19 FE1 3d0 -0.0270 0.2219 0.4085 0.0073 0.0163 0.2226 -0.2492 -0.0109 0.0158 0.0395 20 FE1 3d1+ -0.0557 0.0339 -0.0196 0.0123 -0.0386 0.0053 0.0007 -0.0649 -0.0466 0.0128 21 FE1 3d1+ 0.2510 -0.0361 0.0254 -0.0057 0.1773 -0.0166 -0.0026 0.1636 0.1030 -0.0641 22 FE1 3d1+ 0.2733 0.2172 -0.1189 0.0835 0.4012 -0.0273 -0.0040 0.5578 -0.2518 0.0179 23 FE1 3d2+ 0.0245 0.0051 -0.0054 0.1012 -0.0094 -0.0001 -0.0001 -0.0162 0.0314 -0.0129 24 FE1 3d2+ -0.1146 -0.0488 0.0335 -0.2735 -0.0277 0.0035 0.0010 0.0238 -0.0807 0.0549 25 FE1 3d2+ -0.1770 -0.1061 0.0565 -0.3858 0.0143 0.0128 -0.0045 -0.2726 0.0603 -0.0305 26 FE1 4f0 0.0006 -0.0023 -0.0050 -0.0002 -0.0006 -0.0116 -0.0061 -0.0005 -0.0015 -0.0220 27 FE1 4f1+ 0.0105 0.0048 -0.0027 -0.0015 0.0082 -0.0005 0.0001 0.0028 0.0002 -0.0016 28 FE1 4f2+ -0.0107 -0.0088 0.0048 -0.0171 -0.0059 0.0005 0.0003 -0.0067 -0.0054 0.0047 29 FE1 4f3+ 0.0006 -0.0074 -0.0141 -0.0003 -0.0006 -0.0146 -0.0012 -0.0004 -0.0014 -0.0216 30 FE2 1s 0.0056 0.0409 0.0660 -0.0015 0.0003 -0.0299 0.2936 0.0010 0.0082 -0.0079 31 FE2 1s 0.0229 0.1583 0.2547 -0.0064 0.0002 -0.1473 1.2026 0.0033 0.0364 -0.0049 32 FE2 1s -0.0212 -0.1094 -0.1722 0.0071 0.0029 0.2066 -1.0535 0.0002 -0.0427 -0.1164 33 FE2 1s 0.0277 -0.1903 -0.3737 -0.0225 -0.0413 -1.1181 0.8682 -0.0311 0.0547 0.4713 34 FE2 1s -0.1541 -1.8812 -3.4026 -0.0684 0.0511 0.5470 0.6484 -0.0308 0.0983 0.6381 35 FE2 1s -0.0057 -0.2025 -0.3723 -0.0095 -0.0022 -0.0367 0.1301 -0.0038 0.0130 0.1326 36 FE2 2px 0.1220 0.0186 -0.0058 -0.0225 0.0772 -0.0011 0.0004 -0.0436 -0.0241 0.0008 37 FE2 2px 0.9840 0.1500 -0.0467 -0.1823 0.6293 -0.0090 0.0032 -0.3584 -0.1997 0.0070 38 FE2 2px -1.2396 -0.1806 0.0548 0.2184 -0.8300 0.0145 -0.0028 0.4236 0.1851 -0.0004 39 FE2 2px 1.3033 0.0282 0.0193 0.2150 1.0674 -0.0587 -0.0081 0.3600 0.5413 -0.0374 40 FE2 2px 0.3975 -0.0045 0.0124 0.0647 0.2567 -0.0118 -0.0026 0.0337 0.1366 0.0009 41 FE2 2pz -0.0042 -0.0234 -0.0393 0.0001 0.0026 0.0657 0.0524 0.0023 -0.0007 -0.0303 42 FE2 2pz -0.0336 -0.1884 -0.3175 0.0006 0.0211 0.5374 0.4283 0.0186 -0.0055 -0.2490 43 FE2 2pz 0.0412 0.2546 0.4306 0.0000 -0.0264 -0.6630 -0.5020 -0.0226 0.0058 0.3006 44 FE2 2pz -0.0177 -0.7957 -1.4162 -0.0255 0.0075 0.0824 0.3745 0.0031 0.0399 0.3415 45 FE2 2pz -0.0308 -0.6183 -1.1274 -0.0258 0.0047 0.0768 0.2712 -0.0093 0.0371 0.3567 46 FE2 3d0 0.0008 0.0146 0.0264 0.0007 -0.0010 -0.0147 -0.0087 -0.0002 0.0023 0.0441 47 FE2 3d0 -0.0028 -0.0839 -0.1536 -0.0047 0.0002 0.0032 0.0449 -0.0011 -0.0007 -0.0464 48 FE2 3d0 0.0525 -0.2083 -0.3550 -0.0013 0.0084 0.0236 0.2548 0.0203 0.0062 0.1089 49 FE2 3d1+ -0.0134 -0.0237 0.0138 -0.0417 -0.0318 0.0045 0.0024 -0.0704 -0.0991 0.0124 50 FE2 3d1+ 0.0459 0.0221 -0.0148 0.1678 0.0583 -0.0179 -0.0095 0.3458 0.4522 -0.0379 51 FE2 3d1+ 0.3805 -0.1080 0.0579 0.1101 0.6536 -0.0250 -0.0062 0.0248 0.1934 0.0000 52 FE2 3d2+ -0.0519 0.0056 -0.0048 0.0253 0.0514 0.0003 0.0022 -0.0566 -0.0638 0.0054 53 FE2 3d2+ 0.1284 -0.0424 0.0258 -0.0396 -0.1350 -0.0045 -0.0079 0.2377 0.2942 -0.0195 54 FE2 3d2+ 0.5220 -0.0791 0.0722 -0.0811 0.0775 -0.0047 0.0076 -0.0976 0.0334 -0.0252 55 FE2 4f0 0.0000 0.0034 0.0069 0.0003 -0.0003 -0.0056 -0.0228 -0.0004 0.0001 0.0067 56 FE2 4f1+ -0.0039 0.0056 -0.0032 -0.0081 -0.0044 0.0011 0.0004 -0.0169 -0.0215 0.0007 57 FE2 4f2+ -0.0126 0.0093 -0.0052 -0.0003 0.0026 0.0006 0.0004 -0.0210 -0.0365 0.0029 58 FE2 4f3+ 0.0002 0.0012 0.0017 0.0000 0.0004 0.0063 0.0204 0.0005 -0.0005 -0.0107 59 H1 1s 0.0884 0.0311 0.0196 -0.1189 0.0297 -0.1091 0.1587 -0.0292 -0.4557 -0.4290 60 H1 1s 0.2381 -0.2063 0.0811 -0.2784 0.1510 0.2403 -0.2631 -0.3728 0.3804 0.1069 61 H23 1s -0.1025 0.0165 0.0494 0.1183 -0.0401 -0.2153 0.3036 0.0274 0.3778 -0.7121 62 H23 1s -0.2576 0.1366 -0.1851 0.2918 -0.1347 0.4656 -0.5123 0.3968 -0.3735 0.2526 63 O1 1s -0.1927 0.5867 -0.4852 0.3184 -0.0884 -0.2978 0.4961 0.3138 -0.6496 -0.4037 64 O1 1s -0.4197 0.8433 -0.7652 0.6812 -0.2536 -0.5998 0.8147 0.8561 -1.1737 -0.5911 65 O1 2px 0.1296 0.0689 -0.0218 -0.1475 0.0772 0.0076 0.0787 -0.1768 -0.0970 -0.1917 66 O1 2px -0.3467 -0.0772 0.0617 0.3562 -0.1936 0.1015 -0.2573 0.3805 0.4926 0.6666 67 O1 2px -0.2337 0.2130 0.0007 0.2900 -0.1700 -0.3042 0.3524 0.4621 -0.4923 -0.0951 68 O1 2pz -0.0171 -0.0131 -0.0061 -0.0250 -0.0210 0.0741 0.0827 -0.0800 -0.1017 0.0599 69 O1 2pz 0.3036 -0.0094 -0.0798 0.1769 0.2324 -0.1800 -0.1226 0.3798 0.3510 -0.1577 70 O1 2pz 0.6529 -0.1101 -0.2048 0.2623 0.2771 0.0604 -0.0287 0.2051 0.0071 0.0998 71 O1 3d0 -0.1063 -0.5009 -0.0180 0.3748 0.1565 0.2546 -0.0369 -0.1617 -0.3928 -0.3627 72 O1 3d1+ -0.2440 0.1546 0.2466 -0.1922 -0.0013 0.3195 0.3120 -0.3507 -0.5036 0.2247 73 O1 3d2+ -0.0102 -0.3384 0.0164 0.1686 0.1434 0.2723 -0.1734 -0.2982 0.3997 0.2537 74 O23 1s 0.2378 -0.7449 0.1306 -0.3484 0.0638 -0.5951 0.9775 -0.3319 0.5938 -0.8652 75 O23 1s 0.4994 -1.1300 0.1160 -0.7339 0.1999 -1.1730 1.5994 -0.8942 1.0857 -1.3394 76 O23 2px 0.0715 0.0090 -0.0122 -0.0134 0.0835 -0.0015 -0.0771 -0.1821 0.0309 0.1555 77 O23 2px -0.1841 0.0292 -0.0567 0.0242 -0.2221 -0.1117 0.2482 0.4876 -0.0477 -0.5428 78 O23 2px -0.1007 -0.1079 -0.0795 0.1368 -0.1545 0.2879 -0.3307 0.4245 -0.5521 0.1022 79 O23 2py 0.1258 0.0586 -0.0395 -0.1654 0.0418 -0.0038 -0.1337 -0.1045 -0.0943 0.2804 80 O23 2py -0.3312 -0.1386 -0.0072 0.3968 -0.1149 -0.1889 0.4303 0.1655 0.4607 -0.9707 81 O23 2py -0.2205 0.1026 -0.3024 0.2637 -0.0845 0.5082 -0.5970 0.3216 -0.2538 0.2174 82 O23 2pz 0.0117 -0.0071 -0.0276 0.0253 0.0313 0.1332 0.1586 0.0882 0.1139 0.0603 83 O23 2pz -0.2920 -0.0954 -0.1189 -0.1838 -0.2571 -0.2783 -0.2204 -0.3967 -0.3718 -0.1114 84 O23 2pz -0.7809 -0.2528 -0.4667 -0.2801 -0.2398 0.1919 -0.0818 -0.2471 0.0537 0.1770 85 O23 3d2- 0.1681 -0.2472 -0.1285 -0.5134 -0.2598 0.4626 -0.3005 0.5730 -0.4737 0.3954 86 O23 3d1- 0.0996 -0.2250 -0.4436 0.0285 -0.6069 -0.4744 -0.5105 -0.5453 -0.5220 -0.1310 87 O23 3d0 0.1645 0.1525 -0.6185 -0.3901 -0.1273 0.5313 -0.1060 0.1924 0.3246 -0.6324 88 O23 3d1+ -0.6430 -0.1388 -0.2672 -0.4649 0.9801 -0.3368 -0.3062 0.1722 -0.1805 -0.0870 89 O23 3d2+ 0.2109 -0.6829 0.5560 -0.5416 -0.2150 -0.2792 0.1790 0.3579 -0.1237 -0.1992 90 N12 1s 0.0012 0.0000 -0.0016 0.0005 -0.0005 -0.0056 0.0073 -0.0010 0.0015 0.0117 91 N12 2px 0.0341 -0.0064 -0.0607 -0.0153 0.0094 -0.0246 0.0315 -0.0072 0.0188 0.0276 92 N12 2px -0.0084 -0.0393 -0.0252 0.2720 -0.0406 -0.0435 0.0554 0.1238 -0.0220 0.0280 93 N12 2py -0.0168 -0.0467 -0.0884 -0.0177 -0.0314 -0.0405 0.0557 -0.0404 0.0222 0.0502 94 N12 2py -0.0037 -0.0411 -0.0441 -0.1623 0.0656 -0.0630 0.0879 -0.0510 0.0292 0.0337 95 N12 2pz 0.0003 -0.0074 -0.0571 -0.0245 -0.0191 -0.0270 0.0550 -0.0265 0.0207 0.0441 96 N12 2pz -0.0414 -0.0750 0.0420 0.0343 -0.0759 0.0178 -0.0630 -0.1206 0.0525 0.0683 97 N3 1s -0.0010 -0.0008 -0.0008 -0.0007 0.0006 -0.0029 0.0035 0.0016 -0.0007 0.0069 98 N3 2px -0.0020 0.0405 0.0517 -0.0207 -0.0206 0.0279 -0.0349 -0.0428 0.0262 -0.0446 99 N3 2px 0.0045 -0.0087 0.0395 0.0020 0.0378 0.0341 -0.0518 0.0320 -0.0036 -0.0297 100 N3 2pz 0.0026 -0.0308 -0.0147 0.0203 0.0160 -0.0166 0.0285 0.0233 -0.0132 0.0293 101 N3 2pz 0.0339 0.0738 -0.0398 -0.0322 0.0758 0.0020 -0.0350 0.1229 -0.0518 0.0429 102 N45 1s -0.0002 0.0027 0.0020 -0.0012 0.0003 -0.0084 0.0008 -0.0023 -0.0024 0.0048 103 N45 2px 0.0118 0.0355 0.0253 -0.0301 -0.0001 -0.0230 -0.0104 -0.0342 -0.0112 0.0104 104 N45 2px -0.2336 0.0064 0.0442 0.1384 0.0307 -0.0469 0.0646 0.0490 -0.1215 0.0208 105 N45 2py 0.0432 0.0422 0.0535 -0.0010 0.0516 -0.0438 -0.0176 -0.0223 -0.0234 0.0194 106 N45 2py 0.1672 0.0348 0.0997 -0.0770 -0.0563 -0.0753 0.1122 -0.0559 0.0029 -0.0093 107 N45 2pz -0.0399 -0.0438 -0.0302 0.0151 -0.0279 0.0473 0.0032 0.0203 0.0208 -0.0116 108 N45 2pz -0.0126 0.0208 -0.0734 -0.0360 -0.1404 -0.0049 0.0678 0.0162 -0.0480 -0.0460 109 N6 1s 0.0010 -0.0006 0.0019 0.0009 -0.0012 -0.0041 0.0000 0.0016 0.0027 0.0021 110 N6 2px 0.0406 -0.0041 -0.0404 -0.0158 0.0482 0.0248 0.0105 -0.0328 -0.0275 -0.0072 111 N6 2px -0.0042 -0.0439 -0.0336 -0.0010 -0.0304 0.0454 -0.0591 -0.0297 -0.0567 0.0019 112 N6 2pz 0.0325 0.0103 -0.0292 -0.0161 0.0281 0.0233 0.0023 -0.0193 -0.0220 -0.0029 113 N6 2pz 0.0417 -0.0675 0.0005 0.0390 0.1544 -0.0103 0.0323 -0.0065 0.0452 -0.0259 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7264 2.8683 3.0774 3.2842 3.5303 4.9603 4.9643 5.0061 5.0134 5.2267 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0082 -0.2780 -0.0042 0.4771 0.4055 -0.0239 -0.0020 0.0177 0.0265 0.0152 2 FE1 1s -0.0280 -1.1457 -0.0181 2.1192 1.8754 -0.1174 -0.0101 0.0891 0.1331 0.0758 3 FE1 1s 0.0011 1.0327 0.0191 -2.3735 -2.3376 0.1579 0.0141 -0.1279 -0.1907 -0.1044 4 FE1 1s 0.0939 -0.2392 -0.0128 3.2361 3.1967 -0.3479 -0.0267 0.1988 0.2983 0.1632 5 FE1 1s -0.1164 -0.1470 0.0250 -1.4691 -1.0122 -0.1955 -0.0015 0.0558 0.0864 0.3098 6 FE1 1s 0.0005 -0.0055 0.0015 0.1928 0.0096 -0.0350 -0.0010 0.0058 0.0089 0.0404 7 FE1 2px 0.0784 -0.0001 0.0268 -0.0002 0.0000 0.0000 -0.0014 0.0026 -0.0018 -0.0001 8 FE1 2px 0.6374 -0.0011 0.2219 -0.0015 0.0003 0.0001 -0.0129 0.0241 -0.0168 -0.0006 9 FE1 2px -0.7553 -0.0001 -0.1952 0.0021 0.0001 -0.0002 0.0191 -0.0363 0.0251 0.0013 10 FE1 2px -0.1662 0.0186 -0.8280 -0.0022 -0.0065 -0.0011 0.0028 0.0368 -0.0247 0.0035 11 FE1 2px -0.0237 0.0054 -0.1154 0.0020 0.0056 -0.0002 -0.0126 -0.0053 0.0044 0.0025 12 FE1 2pz 0.0118 0.0560 0.0004 -0.0135 -0.0033 0.0013 0.0001 -0.0007 -0.0011 -0.0007 13 FE1 2pz 0.0956 0.4585 0.0029 -0.1115 -0.0271 0.0112 0.0008 -0.0068 -0.0101 -0.0086 14 FE1 2pz -0.1151 -0.5429 -0.0038 0.2315 0.1788 -0.0278 -0.0022 0.0219 0.0324 0.0253 15 FE1 2pz 0.0035 -0.1588 -0.0021 -2.2305 -1.7834 0.2846 0.0185 -0.1357 -0.2058 -0.2210 16 FE1 2pz 0.0132 0.0526 -0.0051 -0.0443 0.0314 0.0763 0.0018 -0.0214 -0.0335 -0.1181 17 FE1 3d0 0.0079 -0.0429 -0.0004 -0.0619 -0.0516 0.0178 0.0012 -0.0097 -0.0148 -0.0081 18 FE1 3d0 -0.0160 0.1756 0.0033 0.3329 0.1164 -0.0655 -0.0037 0.0239 0.0373 0.0349 19 FE1 3d0 0.0023 -0.2103 -0.0073 1.0376 0.7062 -0.0590 -0.0077 0.0718 0.1058 0.0875 20 FE1 3d1+ -0.0729 0.0020 -0.1212 -0.0004 -0.0009 0.0001 -0.0020 -0.0025 0.0015 0.0005 21 FE1 3d1+ 0.4190 -0.0091 0.5818 -0.0005 0.0029 -0.0002 -0.0070 0.0306 -0.0205 -0.0030 22 FE1 3d1+ 0.0166 -0.0053 0.2619 0.0061 0.0053 -0.0009 0.0057 -0.0245 0.0155 -0.0024 23 FE1 3d2+ 0.0782 -0.0003 0.0348 -0.0001 -0.0003 0.0000 -0.0004 0.0011 -0.0008 0.0003 24 FE1 3d2+ -0.3587 0.0036 -0.2455 0.0001 0.0005 0.0000 0.0058 -0.0164 0.0115 -0.0004 25 FE1 3d2+ 0.1831 0.0061 -0.2700 0.0040 -0.0031 -0.0007 -0.0041 0.0255 -0.0195 0.0013 26 FE1 4f0 -0.0031 -0.0053 0.0006 0.0294 -0.0775 -0.0167 0.0025 -0.0563 -0.0822 -0.6909 27 FE1 4f1+ 0.0152 -0.0004 0.0387 0.0004 0.0011 -0.0002 -0.0136 0.0603 -0.0426 0.1491 28 FE1 4f2+ -0.0305 0.0007 -0.0589 0.0002 -0.0002 0.0003 0.0113 -0.0561 0.0399 0.0759 29 FE1 4f3+ -0.0032 -0.0122 0.0004 -0.0172 -0.0804 0.0250 0.0037 -0.0548 -0.0831 0.6978 30 FE2 1s -0.0012 -0.3626 -0.0071 -0.4690 0.2112 0.0163 -0.0002 0.0169 0.0241 -0.0193 31 FE2 1s -0.0013 -1.5734 -0.0316 -2.1527 1.0021 0.0812 -0.0010 0.0878 0.1250 -0.0964 32 FE2 1s -0.0146 1.6451 0.0358 2.5947 -1.3032 -0.1119 0.0023 -0.1331 -0.1898 0.1312 33 FE2 1s 0.0573 -1.4360 -0.0383 -3.8180 1.4034 0.1777 -0.0029 0.1917 0.2723 -0.2833 34 FE2 1s 0.0569 0.7710 -0.0148 1.4497 0.3050 0.2464 0.0044 -0.0845 -0.1302 -0.2732 35 FE2 1s 0.0155 -0.0215 -0.0012 -0.1763 -0.0230 0.0386 0.0017 -0.0124 -0.0185 -0.0364 36 FE2 2px 0.0059 -0.0002 0.0101 0.0001 0.0000 -0.0002 0.0001 0.0000 0.0002 -0.0002 37 FE2 2px 0.0477 -0.0017 0.0858 0.0004 0.0004 -0.0010 0.0003 0.0014 0.0003 -0.0018 38 FE2 2px -0.0916 0.0013 -0.0477 -0.0013 -0.0006 -0.0002 0.0018 0.0086 -0.0059 0.0026 39 FE2 2px 0.0435 0.0067 -0.5441 0.0071 -0.0016 0.0027 0.0167 -0.2196 0.1504 0.0030 40 FE2 2px -0.0597 0.0038 -0.0948 0.0025 0.0026 0.0023 -0.0008 -0.0071 0.0044 -0.0023 41 FE2 2pz -0.0039 -0.0282 -0.0004 -0.0070 0.0073 0.0011 -0.0004 0.0000 0.0000 -0.0006 42 FE2 2pz -0.0317 -0.2349 -0.0038 -0.0575 0.0620 0.0109 -0.0027 -0.0006 -0.0014 -0.0055 43 FE2 2pz 0.0383 0.3274 0.0066 0.2172 -0.1915 -0.0279 -0.0004 -0.0097 -0.0116 0.0177 44 FE2 2pz 0.0435 -0.5327 -0.0261 -2.6683 0.6969 0.2478 -0.0001 0.1203 0.1593 -0.2291 45 FE2 2pz 0.0392 0.0763 -0.0045 -0.0308 0.1172 0.1075 0.0037 -0.0275 -0.0400 -0.0933 46 FE2 3d0 0.0058 -0.0077 0.0006 0.0865 -0.0254 -0.0079 -0.0003 0.0001 0.0006 0.0155 47 FE2 3d0 -0.0069 0.0373 -0.0017 -0.4097 -0.0071 0.0403 0.0016 -0.0059 -0.0106 -0.0593 48 FE2 3d0 0.0211 -0.4936 -0.0122 -1.1401 0.1374 0.1159 0.0039 0.0380 0.0512 -0.0378 49 FE2 3d1+ -0.0462 -0.0015 0.0861 -0.0008 0.0004 -0.0001 -0.0021 0.0176 -0.0123 -0.0001 50 FE2 3d1+ 0.0737 0.0074 -0.4068 0.0034 -0.0021 0.0007 0.0126 -0.0932 0.0648 0.0029 51 FE2 3d1+ -0.0563 0.0064 -0.1848 0.0103 0.0075 0.0005 0.0063 -0.0884 0.0576 0.0007 52 FE2 3d2+ -0.0127 -0.0011 0.0183 -0.0009 -0.0003 0.0000 0.0009 0.0094 -0.0066 -0.0003 53 FE2 3d2+ 0.0139 0.0048 -0.1430 0.0031 0.0020 0.0001 -0.0019 -0.0543 0.0373 0.0020 54 FE2 3d2+ 0.1274 -0.0023 -0.2094 -0.0087 -0.0132 0.0050 -0.0072 -0.0241 0.0166 -0.0011 55 FE2 4f0 0.0011 0.0004 -0.0004 0.0074 0.0904 0.7036 0.0487 -0.3836 -0.5798 -0.0186 56 FE2 4f1+ 0.0039 -0.0004 0.0379 0.0000 0.0004 -0.0232 0.8490 -0.4149 0.3173 0.0048 57 FE2 4f2+ -0.0031 -0.0009 0.0502 -0.0006 0.0007 0.0303 -0.5258 -0.7083 0.4608 0.0054 58 FE2 4f3+ -0.0015 0.0055 0.0006 0.0459 -0.0707 0.7071 0.0016 0.3999 0.5696 -0.0171 59 H1 1s 0.5122 0.2850 -0.3883 -0.0503 0.1116 -0.0033 -0.0062 0.0044 -0.0080 -0.0030 60 H1 1s -0.0653 0.0481 -0.1046 0.0598 -0.3530 0.0200 -0.0325 -0.0068 -0.0802 0.0055 61 H23 1s -0.6624 0.5797 0.3956 -0.1030 0.2380 -0.0078 0.0059 -0.0108 -0.0013 -0.0034 62 H23 1s 0.1146 0.0753 0.1187 0.1165 -0.7185 0.0377 0.0432 -0.1127 -0.0905 0.0307 63 O1 1s 0.1091 -0.2419 1.4291 0.2589 -0.9426 -0.0008 0.0037 0.0400 -0.2082 -0.0033 64 O1 1s 0.0853 -0.2239 2.5485 0.4330 -1.8777 -0.0005 0.0164 0.0467 -0.4012 -0.0096 65 O1 2px 0.1699 -0.0449 0.0886 0.0524 -0.1735 0.0004 -0.0128 0.0151 -0.0571 -0.0024 66 O1 2px -0.6678 -0.1704 -0.3592 -0.1764 0.9502 -0.0084 0.0361 -0.0212 0.2566 0.0079 67 O1 2px 0.0963 -0.2438 0.3419 -0.0375 0.4039 -0.0262 0.0226 0.0503 0.0453 -0.0130 68 O1 2pz -0.0938 0.0354 -0.0273 0.0556 0.0110 -0.0037 0.0098 0.0102 -0.0373 0.0014 69 O1 2pz 0.3315 -0.1391 0.1277 -0.4845 -0.0980 0.0366 -0.0172 -0.0595 0.1142 -0.0271 70 O1 2pz -0.0599 0.1380 -0.0107 0.7658 0.2347 -0.0157 0.0057 -0.0157 -0.0112 -0.0103 71 O1 3d0 0.3697 0.1506 -0.0350 -0.0311 0.1705 -0.0034 0.0012 0.0194 0.0004 0.0009 72 O1 3d1+ -0.4613 0.1293 -0.0987 0.2364 0.0337 -0.0153 0.0009 0.0246 -0.0402 0.0130 73 O1 3d2+ -0.3198 -0.3576 0.5178 0.0877 -0.2314 0.0021 0.0006 0.0049 -0.0334 0.0003 74 O23 1s -0.2921 -0.4143 -1.4196 0.5342 -1.9128 0.0060 0.0118 -0.2962 -0.1625 0.0033 75 O23 1s -0.3662 -0.3217 -2.5198 0.8936 -3.8027 0.0144 0.0154 -0.5694 -0.3558 -0.0039 76 O23 2px 0.1230 0.0435 -0.0816 -0.0527 0.1728 -0.0011 0.0062 0.0410 0.0188 0.0001 77 O23 2px -0.4367 0.1802 0.2652 0.1775 -0.9468 0.0099 -0.0021 -0.1571 -0.1336 0.0014 78 O23 2px 0.2980 0.2176 0.2373 0.0284 -0.4253 0.0223 0.0243 0.0124 -0.0884 0.0164 79 O23 2py 0.2072 0.0711 0.1446 -0.0933 0.3012 -0.0005 -0.0229 0.0696 0.0324 -0.0052 80 O23 2py -0.8022 0.3295 -0.5315 0.3139 -1.6465 0.0145 0.0679 -0.3261 -0.1929 0.0156 81 O23 2py -0.0057 0.3955 0.2823 0.0620 -0.7008 0.0385 0.0244 -0.0790 -0.0814 0.0284 82 O23 2pz 0.1122 0.0708 0.0284 0.1134 0.0234 -0.0050 -0.0079 -0.0534 -0.0254 0.0085 83 O23 2pz -0.3725 -0.2744 -0.1339 -0.9787 -0.2017 0.0666 0.0154 0.1645 0.0356 -0.0660 84 O23 2pz 0.0738 0.2929 0.0012 1.5521 0.4899 -0.0360 -0.0118 -0.0159 -0.0340 -0.0134 85 O23 3d2- 0.3420 -0.6269 -0.2169 0.1557 -0.4092 0.0044 -0.0023 -0.0322 -0.0304 0.0011 86 O23 3d1- -0.4830 -0.2240 -0.1013 -0.4164 -0.0603 0.0255 -0.0036 0.0533 0.0038 -0.0234 87 O23 3d0 -0.4980 0.3164 0.0344 -0.0624 0.3451 -0.0061 -0.0028 -0.0001 0.0274 0.0003 88 O23 3d1+ -0.2155 -0.1298 -0.0348 -0.2377 -0.0329 0.0143 0.0075 0.0234 0.0073 -0.0150 89 O23 3d2+ -0.2245 0.3504 0.6723 -0.0918 0.2382 -0.0026 -0.0086 0.0388 0.0035 -0.0033 90 N12 1s 0.0045 -0.0002 0.0069 -0.0050 -0.0064 0.0295 0.0093 -0.0348 -0.0388 -0.0331 91 N12 2px 0.0333 0.0055 0.0109 -0.0056 0.0042 0.0035 0.0010 -0.0054 -0.0035 -0.0030 92 N12 2px -0.0031 -0.0773 0.2199 0.1220 0.1010 -0.0023 -0.0040 0.0191 0.0130 -0.0003 93 N12 2py 0.0444 0.0095 0.0298 -0.0101 0.0072 0.0060 0.0011 -0.0043 -0.0093 -0.0069 94 N12 2py 0.0615 -0.1251 -0.0954 0.2166 0.1725 -0.0049 -0.0014 0.0295 0.0227 0.0061 95 N12 2pz 0.0376 -0.0074 0.0224 0.0079 0.0229 0.0035 0.0016 -0.0021 -0.0051 -0.0025 96 N12 2pz 0.0116 0.0916 -0.0793 0.1224 0.1614 -0.0133 -0.0022 0.0020 -0.0095 -0.0110 97 N3 1s -0.0024 0.0003 -0.0063 -0.0024 -0.0032 0.0147 -0.0050 -0.0069 -0.0270 -0.0254 98 N3 2px 0.0492 -0.0063 0.0339 0.0040 -0.0063 -0.0025 0.0000 0.0030 0.0032 0.0028 99 N3 2px 0.0438 0.0732 0.0329 -0.1228 -0.0995 0.0022 0.0001 -0.0002 -0.0255 -0.0033 100 N3 2pz -0.0250 -0.0031 -0.0222 0.0020 0.0086 0.0028 -0.0013 -0.0026 -0.0033 -0.0033 101 N3 2pz 0.0017 0.0443 0.0794 0.0652 0.0866 -0.0074 0.0018 -0.0083 0.0016 -0.0042 102 N45 1s 0.0003 -0.0046 0.0059 0.0133 -0.0043 -0.0269 0.0002 0.0115 -0.0403 0.0848 103 N45 2px 0.0002 0.0001 0.0000 0.0087 0.0042 -0.0037 0.0026 0.0067 -0.0056 0.0064 104 N45 2px -0.0788 -0.1149 0.1764 -0.1289 0.0305 0.0020 -0.0027 0.0146 -0.0039 -0.0041 105 N45 2py -0.0030 -0.0010 0.0227 0.0151 0.0081 -0.0069 -0.0027 0.0045 -0.0056 0.0111 106 N45 2py 0.0506 -0.1950 -0.0695 -0.2297 0.0388 0.0119 0.0057 -0.0121 0.0222 -0.0065 107 N45 2pz 0.0031 0.0226 -0.0180 0.0033 -0.0093 0.0030 -0.0022 -0.0087 -0.0013 -0.0076 108 N45 2pz -0.0038 -0.0245 0.0632 0.1828 -0.1040 0.0128 0.0047 0.0239 -0.0279 0.0118 109 N6 1s 0.0007 -0.0015 -0.0062 0.0075 -0.0028 -0.0202 -0.0011 -0.0189 0.0044 0.0417 110 N6 2px -0.0061 0.0002 0.0195 -0.0082 -0.0039 0.0043 -0.0012 0.0083 -0.0047 -0.0064 111 N6 2px 0.0013 0.1084 0.0321 0.1262 -0.0280 -0.0056 0.0011 -0.0117 0.0011 0.0031 112 N6 2pz -0.0052 0.0106 0.0191 0.0009 -0.0046 0.0017 0.0023 0.0028 -0.0056 -0.0037 113 N6 2pz -0.0030 -0.0100 -0.0672 0.0963 -0.0502 0.0061 -0.0032 -0.0300 0.0138 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2316 5.2901 5.2917 5.4484 5.5457 5.5706 5.6777 40.1109 40.1397 40.4677 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0032 0.0315 -0.0319 0.0088 -0.0161 0.0000 -0.0007 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0159 0.1626 -0.1649 0.0376 -0.0935 0.0004 -0.0043 0.0000 -0.0001 -0.0005 3 FE1 1s 0.0214 -0.2477 0.2519 -0.0281 0.1749 -0.0023 0.0091 0.0007 0.0065 0.0009 4 FE1 1s -0.0317 0.4374 -0.4502 0.0101 -0.6188 0.0155 -0.0382 -0.0146 -0.1217 -0.0014 5 FE1 1s -0.0457 -0.2318 0.2549 -0.5447 1.1912 -0.0281 0.0890 -0.0737 -0.6162 -0.0103 6 FE1 1s -0.0069 -0.0136 0.0152 -0.0167 0.0319 -0.0006 0.0027 -0.0094 -0.0783 -0.0008 7 FE1 2px -0.0001 0.0012 0.0011 0.0000 0.0001 -0.0011 -0.0031 0.0476 -0.0060 1.2425 8 FE1 2px -0.0015 0.0115 0.0109 -0.0002 0.0013 -0.0106 -0.0304 0.0283 -0.0036 0.7954 9 FE1 2px 0.0083 -0.0064 -0.0065 0.0005 -0.0017 0.0234 0.0436 -0.0086 0.0011 -0.4209 10 FE1 2px 0.0115 -0.2117 -0.2079 -0.0149 -0.0017 -0.3135 -0.0357 -0.1239 0.0148 0.2357 11 FE1 2px -0.0008 -0.0105 -0.0086 -0.0085 -0.0158 -0.1528 0.1603 -0.0351 0.0042 0.0612 12 FE1 2pz 0.0001 0.0009 -0.0008 0.0026 0.0110 -0.0003 0.0007 0.0096 0.0854 0.0236 13 FE1 2pz 0.0009 0.0103 -0.0089 0.0242 0.1043 -0.0031 0.0072 0.0058 0.0519 0.0152 14 FE1 2pz -0.0029 0.0021 -0.0054 -0.0446 -0.1959 0.0056 -0.0131 -0.0029 -0.0261 -0.0082 15 FE1 2pz 0.0360 -0.2561 0.2730 0.0066 0.9390 -0.0190 0.0589 0.0259 0.2174 0.0066 16 FE1 2pz 0.0196 0.0414 -0.0485 0.0898 -0.2633 0.0065 -0.0195 0.0257 0.2151 0.0027 17 FE1 3d0 0.0013 -0.0022 0.0025 -0.0048 0.0212 -0.0002 0.0015 0.0001 0.0005 0.0001 18 FE1 3d0 -0.0057 0.0019 -0.0030 0.0430 -0.0879 -0.0002 -0.0056 -0.0028 -0.0238 -0.0003 19 FE1 3d0 -0.0144 0.1203 -0.1299 0.1234 -0.4372 0.0093 -0.0335 -0.0020 -0.0169 -0.0023 20 FE1 3d1+ 0.0034 -0.0173 -0.0175 -0.0004 0.0007 -0.0048 -0.0099 -0.0032 0.0004 -0.0014 21 FE1 3d1+ -0.0160 0.0980 0.0983 0.0021 -0.0065 0.0263 0.0882 0.0247 -0.0030 0.0150 22 FE1 3d1+ -0.0132 0.0789 0.0702 0.0119 0.0363 0.2864 -0.4385 0.0544 -0.0064 -0.0890 23 FE1 3d2+ 0.0013 0.0102 0.0104 0.0002 -0.0004 0.0058 0.0062 0.0004 0.0000 0.0012 24 FE1 3d2+ 0.0000 -0.0606 -0.0609 -0.0009 0.0038 -0.0301 -0.0590 -0.0072 0.0009 -0.0105 25 FE1 3d2+ -0.0180 -0.0229 -0.0221 -0.0009 -0.0187 0.0946 0.3463 -0.0234 0.0028 0.0605 26 FE1 4f0 0.1162 0.4794 -0.4864 -0.1653 0.0116 0.0021 0.0093 0.0002 0.0019 0.0000 27 FE1 4f1+ 0.8702 -0.3274 -0.3261 -0.0008 0.0070 -0.0278 0.0026 -0.0017 0.0002 -0.0003 28 FE1 4f2+ 0.4619 0.6251 0.6181 -0.0009 -0.0082 0.0214 -0.0296 0.0014 -0.0002 0.0004 29 FE1 4f3+ -0.1194 0.4846 -0.4874 -0.0799 -0.0646 0.0033 -0.0025 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0227 -0.0228 -0.0119 0.0149 -0.0005 0.0011 -0.0003 -0.0031 0.0000 31 FE2 1s 0.0161 0.1161 -0.1166 -0.0724 0.0778 -0.0019 0.0059 0.0034 0.0276 0.0000 32 FE2 1s -0.0217 -0.1685 0.1693 0.1450 -0.1177 0.0008 -0.0088 -0.0065 -0.0543 -0.0001 33 FE2 1s 0.0473 0.1986 -0.1962 -0.4747 0.4104 0.0015 0.0282 0.0111 0.0927 0.0025 34 FE2 1s 0.0412 0.1824 -0.2049 0.6116 -1.1597 0.0251 -0.0866 0.0841 0.7029 0.0084 35 FE2 1s 0.0058 0.0024 -0.0038 0.0118 -0.0366 0.0018 -0.0031 0.0068 0.0573 0.0013 36 FE2 2px -0.0011 0.0019 0.0018 -0.0001 0.0001 -0.0022 -0.0020 1.2337 -0.1480 -0.0490 37 FE2 2px -0.0109 0.0183 0.0178 -0.0007 0.0005 -0.0219 -0.0198 0.7897 -0.0947 -0.0335 38 FE2 2px 0.0153 -0.0267 -0.0259 0.0008 -0.0014 0.0283 0.0359 -0.4170 0.0500 0.0239 39 FE2 2px 0.0217 0.0076 0.0030 0.0070 0.0199 0.0927 -0.2756 0.2336 -0.0280 -0.1342 40 FE2 2px -0.0075 -0.0057 -0.0080 0.0088 0.0091 0.2167 -0.0771 0.0598 -0.0071 -0.0399 41 FE2 2pz 0.0001 0.0003 -0.0002 -0.0104 0.0030 0.0004 0.0001 0.1479 1.2325 -0.0014 42 FE2 2pz 0.0008 0.0019 -0.0016 -0.0996 0.0289 0.0041 0.0013 0.0951 0.7926 -0.0009 43 FE2 2pz -0.0026 -0.0181 0.0177 0.1906 -0.0571 -0.0077 -0.0027 -0.0514 -0.4284 0.0005 44 FE2 2pz 0.0366 0.1022 -0.0972 -0.7619 0.5017 0.0248 0.0306 0.0463 0.3865 0.0034 45 FE2 2pz 0.0143 0.0429 -0.0482 0.1642 -0.2563 0.0029 -0.0194 0.0230 0.1927 0.0034 46 FE2 3d0 -0.0025 -0.0099 0.0099 0.0177 -0.0151 -0.0006 -0.0010 -0.0005 -0.0044 0.0000 47 FE2 3d0 0.0097 0.0205 -0.0198 -0.0622 0.0856 0.0020 0.0056 0.0023 0.0191 0.0004 48 FE2 3d0 0.0063 0.0473 -0.0416 -0.2554 0.3396 -0.0104 0.0238 0.0133 0.1097 0.0004 49 FE2 3d1+ -0.0002 0.0050 0.0049 0.0004 -0.0004 0.0067 0.0068 0.0010 -0.0001 0.0032 50 FE2 3d1+ 0.0156 -0.0381 -0.0375 -0.0039 0.0025 -0.0702 -0.0491 -0.0118 0.0014 -0.0232 51 FE2 3d1+ 0.0038 0.0107 0.0046 0.0189 0.0174 0.5313 -0.1046 0.0906 -0.0108 -0.0625 52 FE2 3d2+ -0.0013 0.0026 0.0027 0.0005 -0.0004 0.0033 0.0069 0.0008 -0.0001 0.0003 53 FE2 3d2+ 0.0104 -0.0216 -0.0217 -0.0039 0.0025 -0.0417 -0.0451 -0.0076 0.0009 -0.0057 54 FE2 3d2+ 0.0026 0.0143 0.0153 0.0201 -0.0098 0.2615 0.2149 0.0556 -0.0068 -0.0211 55 FE2 4f0 0.0027 -0.0617 0.0652 0.0250 0.0568 -0.0091 0.0018 0.0002 0.0009 0.0000 56 FE2 4f1+ 0.0227 -0.0449 -0.0451 -0.0036 0.0026 0.0144 -0.0102 -0.0003 0.0000 -0.0018 57 FE2 4f2+ 0.0243 -0.0512 -0.0498 -0.0056 0.0025 0.0230 -0.0002 -0.0002 0.0000 -0.0013 58 FE2 4f3+ 0.0029 0.0558 -0.0575 -0.0524 -0.0060 0.0017 -0.0001 0.0001 0.0007 0.0000 59 H1 1s -0.0055 -0.0009 0.0086 0.0047 0.0032 0.0268 0.0399 0.0148 0.0013 0.0144 60 H1 1s -0.0402 -0.0164 0.0957 0.1469 0.0703 0.0086 0.0196 0.0313 -0.0165 0.0309 61 H23 1s 0.0067 -0.0129 0.0054 0.0045 0.0126 -0.0266 -0.0384 -0.0137 0.0079 -0.0146 62 H23 1s 0.0336 -0.1491 0.0766 0.2929 0.1467 -0.0305 -0.0044 -0.0359 -0.0212 -0.0304 63 O1 1s -0.0120 -0.0016 0.2723 0.0816 0.0351 -0.0468 -0.0650 -0.0001 -0.0029 0.0025 64 O1 1s -0.0140 -0.0287 0.5294 0.1872 0.1001 -0.1452 -0.2076 -0.0437 -0.0254 -0.0387 65 O1 2px -0.0173 0.0030 0.0721 0.0353 0.0153 0.0121 0.0198 0.0174 0.0022 0.0173 66 O1 2px 0.0553 0.0311 -0.3264 -0.1993 -0.0989 -0.0618 -0.1058 -0.0535 0.0168 -0.0571 67 O1 2px 0.0244 0.0659 -0.0363 -0.1525 -0.0643 -0.1302 -0.2035 -0.0430 0.0266 -0.0436 68 O1 2pz -0.0128 -0.0015 -0.0318 0.0000 -0.0008 -0.0113 0.0062 0.0008 0.0043 -0.0015 69 O1 2pz 0.0325 0.0283 0.1220 -0.0364 0.0682 0.0647 -0.0284 0.0303 0.0028 -0.0239 70 O1 2pz -0.0033 0.0677 -0.0676 0.2172 -0.4107 0.0717 -0.0592 0.0952 0.0373 -0.0923 71 O1 3d0 0.0032 0.0174 0.0033 -0.0154 -0.0129 0.0103 0.0127 0.0027 0.0042 0.0027 72 O1 3d1+ -0.0057 -0.0163 -0.0476 0.0111 -0.0191 -0.0021 -0.0031 0.0007 -0.0005 -0.0047 73 O1 3d2+ -0.0032 0.0016 0.0472 0.0152 0.0061 0.0054 0.0088 0.0040 0.0002 0.0053 74 O23 1s 0.0151 -0.4089 0.1434 0.1659 0.0643 0.0343 0.0670 -0.0009 -0.0057 -0.0026 75 O23 1s 0.0225 -0.8069 0.3176 0.3863 0.1728 0.1159 0.2168 0.0328 -0.0651 0.0402 76 O23 2px 0.0055 0.0544 -0.0151 -0.0346 -0.0167 -0.0019 -0.0121 0.0086 -0.0053 0.0087 77 O23 2px -0.0063 -0.2264 0.1314 0.1948 0.1069 -0.0167 0.0133 -0.0362 -0.0060 -0.0343 78 O23 2px 0.0060 0.0039 0.1079 0.1539 0.0721 0.0675 0.1391 -0.0608 -0.0143 -0.0480 79 O23 2py -0.0233 0.0912 -0.0294 -0.0581 -0.0313 0.0206 0.0264 0.0134 -0.0091 0.0154 80 O23 2py 0.0693 -0.4476 0.1741 0.3311 0.1920 -0.0939 -0.1077 -0.0452 -0.0124 -0.0459 81 O23 2py 0.0143 -0.0984 0.0769 0.2475 0.1478 -0.2113 -0.2945 -0.0235 -0.0344 -0.0212 82 O23 2pz 0.0106 0.0474 -0.0142 0.0014 -0.0006 0.0106 -0.0059 0.0007 0.0086 0.0017 83 O23 2pz -0.0149 -0.1696 0.0219 -0.0819 0.1295 -0.0618 0.0390 -0.0281 0.0162 0.0241 84 O23 2pz 0.0042 0.1251 -0.1467 0.4109 -0.8301 -0.0479 -0.0310 -0.0779 0.1070 0.0933 85 O23 3d2- -0.0037 -0.0515 0.0278 0.0256 0.0128 -0.0051 -0.0042 -0.0056 0.0018 -0.0068 86 O23 3d1- 0.0055 -0.0562 -0.0013 -0.0181 0.0346 0.0016 -0.0044 -0.0029 0.0011 -0.0007 87 O23 3d0 -0.0034 0.0035 -0.0249 -0.0321 -0.0231 -0.0074 -0.0150 -0.0011 0.0091 -0.0030 88 O23 3d1+ -0.0063 -0.0289 0.0024 -0.0114 0.0193 -0.0062 0.0077 0.0067 -0.0004 -0.0084 89 O23 3d2+ -0.0125 0.0504 0.0044 -0.0143 -0.0076 0.0063 0.0082 -0.0021 -0.0004 -0.0008 90 N12 1s 0.0155 -0.0747 0.0899 -0.3479 -1.1958 -0.1172 0.7725 -0.0026 -0.0007 -0.0036 91 N12 2px 0.0023 0.0008 0.0108 -0.0220 -0.0593 0.0012 0.0239 0.0022 0.0004 0.0028 92 N12 2px 0.0033 0.0357 0.0009 0.0361 0.0295 -0.0811 0.0400 -0.0102 0.0144 -0.0242 93 N12 2py -0.0014 -0.0043 0.0135 -0.0387 -0.1044 -0.0146 0.0654 -0.0007 0.0012 0.0059 94 N12 2py -0.0042 0.0166 -0.0483 0.0676 0.0616 0.0543 0.0052 0.0058 0.0221 0.0176 95 N12 2pz 0.0026 0.0039 0.0039 -0.0284 -0.0822 -0.0134 0.0459 0.0007 0.0014 0.0046 96 N12 2pz -0.0021 -0.0098 -0.0327 0.0079 0.0320 -0.0237 0.0412 -0.0116 -0.0038 0.0163 97 N3 1s -0.0023 -0.0562 0.0093 -0.1561 -0.5075 0.1731 -0.8905 0.0025 -0.0008 0.0031 98 N3 2px -0.0020 0.0094 0.0047 0.0122 0.0250 -0.0093 0.0364 0.0003 -0.0007 0.0062 99 N3 2px 0.0011 -0.0232 0.0126 -0.0391 -0.0356 0.0104 0.0181 -0.0047 -0.0126 0.0028 100 N3 2pz -0.0018 -0.0073 -0.0044 -0.0195 -0.0575 0.0247 -0.0913 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0023 0.0305 0.0167 0.0037 0.0194 0.0222 -0.0361 0.0107 -0.0039 -0.0158 102 N45 1s -0.0032 -0.1393 0.1202 -1.0800 0.3669 0.8971 0.1772 -0.0013 0.0188 -0.0022 103 N45 2px -0.0006 -0.0100 0.0077 -0.0581 0.0145 0.0294 0.0097 0.0022 -0.0060 0.0018 104 N45 2px -0.0046 0.0251 -0.0075 0.0557 0.0211 0.0690 -0.0599 -0.0271 -0.0073 -0.0110 105 N45 2py -0.0014 -0.0138 0.0166 -0.1006 0.0265 0.0811 0.0102 0.0043 -0.0105 -0.0012 106 N45 2py 0.0042 0.0319 -0.0217 0.1012 0.0208 -0.0439 0.0577 0.0144 -0.0202 0.0033 107 N45 2pz 0.0001 0.0081 -0.0098 0.0745 -0.0229 -0.0570 -0.0046 -0.0036 0.0067 -0.0001 108 N45 2pz -0.0023 0.0014 -0.0054 -0.0213 0.0095 -0.0477 0.0085 -0.0141 0.0189 0.0119 109 N6 1s -0.0202 -0.0533 0.0816 -0.5985 0.1750 -0.8275 -0.1531 0.0046 0.0088 0.0022 110 N6 2px 0.0019 0.0093 -0.0088 0.0626 -0.0140 0.0759 0.0119 0.0069 0.0049 -0.0001 111 N6 2px -0.0011 -0.0070 0.0237 -0.0511 -0.0164 0.0180 0.0150 0.0026 0.0103 -0.0021 112 N6 2pz 0.0019 0.0052 -0.0042 0.0414 -0.0104 0.0525 0.0033 0.0047 0.0025 0.0002 113 N6 2pz -0.0010 0.0050 0.0004 -0.0101 0.0071 0.0434 -0.0075 0.0173 0.0066 -0.0122 Orbital 111 112 113 Energy 40.5112 56.1664 56.5554 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.2976 -1.6722 2 FE1 1s -0.0261 0.2734 -1.6350 3 FE1 1s 0.0497 -0.1397 0.9786 4 FE1 1s -0.0780 0.0269 -0.8379 5 FE1 1s -0.5053 0.1810 0.4890 6 FE1 1s -0.0405 -0.0077 -0.0202 7 FE1 2px -0.0236 0.0000 0.0000 8 FE1 2px -0.0151 0.0000 0.0000 9 FE1 2px 0.0080 0.0000 0.0000 10 FE1 2px -0.0045 0.0000 0.0000 11 FE1 2px -0.0012 0.0000 -0.0001 12 FE1 2pz 1.2409 -0.0031 0.0111 13 FE1 2pz 0.7970 -0.0048 0.0200 14 FE1 2pz -0.4284 0.0063 -0.0452 15 FE1 2pz 0.3462 0.1162 0.4105 16 FE1 2pz 0.1366 -0.0286 -0.0383 17 FE1 3d0 0.0038 0.0039 0.0085 18 FE1 3d0 -0.0135 -0.0344 -0.0408 19 FE1 3d0 -0.1275 -0.0540 -0.2264 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0017 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0012 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0004 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0031 30 FE2 1s 0.0009 1.6705 0.3069 31 FE2 1s -0.0007 1.6265 0.3164 32 FE2 1s -0.0056 -0.9607 -0.2119 33 FE2 1s 0.1307 0.7507 0.2867 34 FE2 1s 0.4053 -0.4044 -0.3293 35 FE2 1s 0.0644 0.0140 0.0148 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0027 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0875 0.0122 0.0001 42 FE2 2pz -0.0592 0.0216 0.0010 43 FE2 2pz 0.0332 -0.0459 -0.0075 44 FE2 2pz 0.1742 0.3130 0.2536 45 FE2 2pz 0.1667 -0.0360 -0.0432 46 FE2 3d0 0.0003 -0.0069 -0.0072 47 FE2 3d0 0.0195 0.0281 0.0502 48 FE2 3d0 0.0342 0.1865 0.1330 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0011 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0026 0.0000 59 H1 1s -0.0043 -0.0014 0.0017 60 H1 1s 0.0101 -0.0612 0.0414 61 H23 1s -0.0078 -0.0027 0.0034 62 H23 1s 0.0219 -0.1223 0.0830 63 O1 1s -0.0020 -0.0340 0.0228 64 O1 1s 0.0266 -0.0982 0.0737 65 O1 2px -0.0072 -0.0088 0.0055 66 O1 2px -0.0011 0.0874 -0.0647 67 O1 2px -0.0204 0.0920 -0.0644 68 O1 2pz 0.0037 -0.0041 -0.0047 69 O1 2pz 0.0034 0.0460 0.0638 70 O1 2pz 0.0098 -0.1018 -0.1449 71 O1 3d0 -0.0056 0.0012 -0.0025 72 O1 3d1+ 0.0018 -0.0104 -0.0134 73 O1 3d2+ -0.0026 -0.0055 0.0036 74 O23 1s -0.0038 -0.0681 0.0455 75 O23 1s 0.0511 -0.1964 0.1473 76 O23 2px 0.0067 0.0088 -0.0055 77 O23 2px 0.0028 -0.0875 0.0647 78 O23 2px 0.0220 -0.0920 0.0646 79 O23 2py 0.0117 0.0153 -0.0096 80 O23 2py 0.0047 -0.1515 0.1120 81 O23 2py 0.0370 -0.1594 0.1116 82 O23 2pz 0.0073 -0.0081 -0.0094 83 O23 2pz 0.0053 0.0920 0.1277 84 O23 2pz 0.0143 -0.2038 -0.2900 85 O23 3d2- -0.0042 -0.0096 0.0063 86 O23 3d1- -0.0030 0.0180 0.0232 87 O23 3d0 -0.0111 0.0023 -0.0050 88 O23 3d1+ -0.0016 0.0104 0.0134 89 O23 3d2+ 0.0025 0.0055 -0.0036 90 N12 1s -0.0188 -0.0041 -0.0024 91 N12 2px 0.0057 0.0011 -0.0006 92 N12 2px 0.0047 0.0037 -0.0396 93 N12 2py 0.0099 0.0019 -0.0010 94 N12 2py 0.0071 0.0064 -0.0687 95 N12 2pz 0.0060 0.0021 -0.0028 96 N12 2pz 0.0191 -0.0085 -0.0302 97 N3 1s -0.0095 -0.0020 -0.0012 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0044 -0.0037 0.0396 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0100 -0.0043 -0.0151 102 N45 1s -0.0005 0.0010 0.0055 103 N45 2px -0.0002 0.0009 -0.0009 104 N45 2px -0.0060 0.0389 0.0117 105 N45 2py -0.0003 0.0015 -0.0016 106 N45 2py -0.0109 0.0675 0.0205 107 N45 2pz 0.0008 -0.0030 0.0011 108 N45 2pz -0.0047 -0.0242 -0.0177 109 N6 1s -0.0003 0.0005 0.0027 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0063 -0.0389 -0.0117 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0020 -0.0121 -0.0089 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2510 -2.9672 -1.5318 -0.9080 -0.8371 -0.7819 -0.7724 -0.7322 -0.7148 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0037 1 FE1 2py -0.0001 0.1108 -0.0048 0.0062 -0.0016 -0.0097 -0.0014 0.0054 -0.0004 0.0004 2 FE1 2py -0.0006 0.7329 -0.0333 0.0436 -0.0117 -0.0690 -0.0102 0.0385 -0.0030 0.0028 3 FE1 2py 0.0000 0.3970 -0.0119 0.0191 -0.0108 -0.0331 -0.0114 0.0479 -0.0042 -0.0029 4 FE1 2py -0.0040 0.0063 0.0165 -0.0085 0.0473 0.0836 -0.0365 -0.0012 0.0031 -0.0004 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0116 -0.0349 0.0614 0.1070 -0.2408 0.0200 0.0202 6 FE1 3d2- -0.0002 0.0006 -0.0092 0.0157 0.0054 -0.0262 0.0530 -0.0207 -0.0023 -0.8283 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0037 0.0035 -0.0095 0.0472 -0.0321 -0.0004 -0.2548 8 FE1 3d2- 0.0037 -0.0006 -0.0055 0.0314 0.0711 -0.0057 -0.0221 -0.0839 0.0109 0.0233 9 FE1 3d1- 0.0000 0.0002 -0.0135 0.0430 -0.0054 -0.0281 0.0207 -0.0494 0.0045 0.1470 10 FE1 3d1- 0.0011 0.0011 -0.0108 0.0198 -0.0054 -0.0119 0.0228 -0.0668 0.0060 0.0541 11 FE1 3d1- -0.0009 0.0001 0.0041 -0.0093 -0.0508 0.0087 0.1287 -0.2108 0.0140 0.0290 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0003 0.0010 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0045 0.0063 -0.0093 0.0082 -0.0017 0.0007 0.0002 -0.0001 16 FE2 2py -0.7496 -0.0010 -0.0315 0.0452 -0.0673 0.0593 -0.0123 0.0052 0.0016 -0.0005 17 FE2 2py -0.3818 -0.0006 -0.0077 0.0102 -0.0469 0.0184 0.0040 0.0093 0.0000 -0.0043 18 FE2 2py 0.0036 0.0001 0.0315 -0.0638 0.0540 -0.1150 0.0696 -0.0625 -0.0097 0.0166 19 FE2 2py 0.0004 0.0000 -0.0013 0.0130 0.2584 -0.0465 -0.1080 0.0098 0.0032 0.0115 20 FE2 3d2- -0.0011 0.0002 -0.0131 0.0378 0.0660 0.0791 0.0097 0.0332 -0.0070 -0.2078 21 FE2 3d2- 0.0001 -0.0001 -0.0103 0.0215 0.0619 0.0448 0.0008 0.0246 -0.0040 -0.0468 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0189 0.0735 0.0381 0.0366 -0.0889 0.0014 0.0249 23 FE2 3d1- 0.0027 0.0001 0.0207 -0.0907 -0.0726 -0.0526 0.0602 0.0062 -0.0064 0.1625 24 FE2 3d1- 0.0017 0.0005 0.0162 -0.0522 -0.0813 -0.0230 0.0491 0.0050 -0.0041 0.0377 25 FE2 3d1- 0.0002 -0.0004 0.0066 -0.0466 -0.1831 -0.0043 0.1403 -0.0634 -0.0127 -0.0063 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0003 0.0002 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0010 0.0019 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0005 -0.0003 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1620 -0.3183 0.0268 0.0045 -0.0682 -0.0380 0.0080 -0.0159 30 H23 1s -0.0033 0.0008 -0.0174 -0.1364 -0.1306 -0.0140 -0.0464 0.1190 -0.0138 -0.0406 31 O1 2py -0.0005 0.0006 0.0039 -0.0710 0.1298 0.1107 0.4185 0.2310 0.2998 0.0496 32 O1 2py -0.0009 0.0012 0.0010 -0.0538 0.0967 0.0914 0.3422 0.2066 0.2528 0.0486 33 O1 2py -0.0006 -0.0003 0.0008 -0.0164 -0.1113 0.0037 0.0614 0.1794 0.0614 -0.0160 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 0.0000 0.0003 0.0021 0.0016 0.0035 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0003 -0.0015 -0.0017 -0.0015 -0.0013 36 O23 1s -0.0035 0.0062 0.6240 -0.0946 -0.0227 0.0147 -0.0535 0.0083 0.0058 -0.0475 37 O23 1s 0.0086 -0.0073 -0.7405 0.1499 -0.0637 -0.0338 0.1265 0.1231 -0.0307 0.0829 38 O23 2px 0.0027 -0.0033 0.0216 0.3997 -0.1227 -0.1007 -0.2109 -0.0629 0.6528 -0.0186 39 O23 2px 0.0009 -0.0026 0.0035 0.3284 -0.1182 -0.0869 -0.1692 -0.0406 0.5439 -0.0149 40 O23 2px 0.0002 -0.0002 0.0106 0.0650 -0.0156 -0.0093 -0.0381 -0.0414 0.1492 0.0095 41 O23 2py 0.0035 -0.0045 0.0463 0.5585 0.0268 0.0394 0.2952 0.1039 -0.3959 0.0679 42 O23 2py 0.0004 -0.0021 0.0120 0.4667 -0.0333 0.0280 0.2428 0.1338 -0.3392 0.0733 43 O23 2py -0.0043 -0.0010 0.0215 0.0843 -0.2235 -0.0143 0.0251 0.2363 -0.1137 -0.0139 44 O23 2pz -0.0043 -0.0052 0.0051 -0.0436 -0.0269 -0.7514 0.2531 -0.0930 -0.0074 0.0245 45 O23 2pz -0.0061 -0.0048 0.0074 -0.0265 0.0219 -0.6267 0.1682 -0.0427 -0.0047 0.0308 46 O23 2pz -0.0078 0.0012 0.0028 -0.0184 -0.2013 -0.0361 0.2486 -0.2069 0.0060 0.0199 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0008 0.0005 -0.0017 -0.0006 -0.0043 -0.0006 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0030 0.0044 -0.0013 -0.0047 0.0029 0.0020 -0.0018 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0024 0.0052 0.0033 0.0044 -0.0010 -0.0009 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0020 0.0038 -0.0016 -0.0008 0.0028 -0.0036 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0007 0.0000 0.0023 0.0007 -0.0063 0.0020 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0051 0.0265 0.0483 -0.1283 0.0109 0.0061 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0159 -0.0699 -0.1188 0.3225 -0.0253 -0.0264 54 N12 2px -0.0014 -0.0011 0.0030 -0.0120 -0.0266 -0.0648 -0.1143 0.3269 -0.0325 -0.0325 55 N12 2py 0.0000 -0.0024 0.0004 -0.0081 -0.0273 -0.1135 -0.2069 0.5500 -0.0481 -0.0349 56 N12 2py -0.0005 -0.0036 -0.0040 -0.0036 -0.0325 -0.1517 -0.2600 0.6906 -0.0568 -0.0694 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0055 -0.0245 -0.1001 -0.1748 0.4562 -0.0384 -0.0251 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0001 -0.0074 -0.0986 -0.2184 0.5450 -0.0454 -0.0571 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0002 0.0036 -0.0003 -0.0034 0.0017 0.0053 60 N3 2py 0.0008 -0.0009 -0.0047 0.0087 0.0087 -0.0214 -0.0303 0.0618 -0.0069 -0.0068 61 N45 1s -0.0020 0.0000 -0.0008 0.0156 0.1311 -0.0128 -0.0392 -0.0096 0.0034 0.0056 62 N45 2px 0.0013 0.0000 0.0004 -0.0370 -0.3280 0.0378 0.0947 0.0273 -0.0059 -0.0183 63 N45 2px 0.0034 0.0004 0.0012 -0.0349 -0.3255 0.0203 0.0738 0.0450 -0.0049 -0.0263 64 N45 2py 0.0021 0.0000 0.0014 -0.0645 -0.5624 0.0558 0.1626 0.0434 -0.0158 -0.0303 65 N45 2py 0.0054 -0.0002 -0.0042 -0.0706 -0.7201 0.0843 0.2043 0.0548 -0.0204 -0.0488 66 N45 2pz -0.0020 0.0000 -0.0006 0.0506 0.4619 -0.0494 -0.1265 -0.0345 0.0108 0.0259 67 N45 2pz -0.0011 0.0001 -0.0041 0.0640 0.4955 -0.0443 -0.1922 -0.0179 0.0199 0.0325 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0037 -0.0049 -0.0008 -0.0014 0.0017 0.0007 69 N6 2py -0.0007 -0.0005 -0.0030 -0.0036 -0.0675 0.0240 0.0352 -0.0110 -0.0018 -0.0014 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1624 -0.1317 -0.0821 -0.0554 -0.0290 -0.0212 -0.0144 Occ. No. 1.0521 0.9949 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0017 0.0000 -0.0019 0.0017 -0.0024 -0.0006 0.0011 0.0003 0.0004 2 FE1 2py -0.0014 0.0127 -0.0003 -0.0136 0.0123 -0.0176 -0.0042 0.0080 0.0024 0.0032 3 FE1 2py -0.0031 -0.0048 -0.0019 0.0078 -0.0004 -0.0155 0.0010 0.0117 0.0053 -0.0029 4 FE1 2py -0.0055 -0.0347 0.0400 -0.2840 0.0807 0.5094 0.2167 -0.2257 -0.0858 0.1696 5 FE1 2py 0.0089 0.0557 -0.0057 0.1805 -2.3003 -0.2147 -1.1965 -0.3177 -0.1468 0.3955 6 FE1 3d2- 0.0143 -0.2181 0.2130 0.0143 0.0016 0.0144 0.0189 0.0022 -0.0037 -0.0487 7 FE1 3d2- 0.0078 -0.0574 0.0608 0.0143 -0.0117 -0.0232 -0.0144 -0.0142 -0.0060 -0.0288 8 FE1 3d2- 0.0111 0.0423 0.0388 -0.0672 0.2744 0.4564 0.3665 0.4722 0.1182 -0.0661 9 FE1 3d1- -0.2862 -0.8100 -0.1460 0.0059 0.0218 0.0215 0.0289 0.0075 0.0042 0.0466 10 FE1 3d1- -0.0940 -0.2536 -0.0498 0.0178 -0.0018 -0.0101 0.0011 0.0053 0.0043 0.0326 11 FE1 3d1- 0.0266 0.1017 -0.0479 0.0639 0.3085 -0.2387 0.0323 -0.1102 -0.0322 -0.0823 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0004 0.0000 0.0018 14 FE1 4f1- 0.0000 0.0003 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0001 -0.0005 15 FE2 2py -0.0004 0.0001 0.0022 -0.0037 -0.0004 -0.0018 -0.0019 0.0041 0.0015 0.0034 16 FE2 2py -0.0027 0.0004 0.0164 -0.0268 -0.0029 -0.0133 -0.0136 0.0302 0.0109 0.0247 17 FE2 2py 0.0011 -0.0002 -0.0077 0.0066 -0.0105 -0.0030 -0.0037 0.0015 0.0042 0.0205 18 FE2 2py 0.0142 0.0328 -0.0463 -0.2248 0.2411 0.3440 0.3303 -0.0121 -0.0422 -0.3663 19 FE2 2py -0.0013 -0.0156 0.0614 1.5912 1.3972 -1.0699 0.0076 1.5697 0.3650 -0.5771 20 FE2 3d2- -0.6915 0.2882 -0.4668 0.0079 0.0005 0.0503 -0.0287 -0.0200 -0.0039 0.0106 21 FE2 3d2- -0.1643 0.0604 -0.0945 0.0119 0.0164 -0.0089 -0.0065 -0.0044 0.0026 -0.0085 22 FE2 3d2- 0.0192 0.0265 0.0358 -0.1077 -0.2854 0.2283 0.0462 0.1297 -0.0397 0.1674 23 FE2 3d1- -0.5071 0.0753 0.7327 0.0223 0.0244 -0.0044 -0.0333 -0.0202 -0.0063 -0.0056 24 FE2 3d1- -0.1203 0.0185 0.1539 -0.0215 0.0097 0.0447 -0.0041 -0.0131 -0.0015 0.0045 25 FE2 3d1- 0.0276 0.0455 -0.1183 0.2621 0.1531 -0.1736 0.0548 0.2695 0.0065 -0.0809 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0021 0.0000 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0005 0.0005 0.0010 -0.0008 -0.0022 -0.0009 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0005 0.0017 0.0005 0.0006 29 H23 1s -0.0023 -0.0360 -0.0431 0.0011 0.0095 -0.0515 -0.0746 -0.0276 -0.0111 -0.0429 30 H23 1s -0.0098 -0.0631 -0.0754 -0.2454 0.0391 0.6717 0.5900 -0.2169 -0.0220 0.1660 31 O1 2py 0.0473 -0.0345 -0.0161 -0.0466 0.0332 0.0703 -0.0221 0.0829 -0.0333 -0.0384 32 O1 2py 0.0428 -0.0379 -0.0176 -0.0061 0.0238 0.0936 -0.0203 0.1536 -0.0597 -0.0702 33 O1 2py -0.0061 -0.0400 -0.0434 -0.3035 0.1526 -0.2538 0.0915 -1.0419 0.2129 0.2709 34 O1 3d2- 0.0002 -0.0007 -0.0003 -0.0014 0.0006 -0.0026 -0.0021 -0.0013 0.0018 0.0017 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0003 -0.0015 0.0015 -0.0040 0.0007 -0.0020 0.0057 36 O23 1s -0.0142 -0.0611 -0.0687 -0.0512 0.0300 -0.0760 -0.0815 0.0247 0.0025 -0.0115 37 O23 1s 0.0326 0.1024 0.0894 0.3430 -0.1676 0.0071 0.0750 -0.0309 -0.0279 -0.0088 38 O23 2px -0.0407 0.0668 0.0670 0.0084 -0.0027 -0.1327 -0.0596 -0.0752 -0.0889 -0.0193 39 O23 2px -0.0335 0.0794 0.0676 -0.0748 0.0302 -0.1076 -0.0613 -0.1390 -0.1789 -0.0343 40 O23 2px 0.0095 0.0378 0.0293 -0.2884 0.0106 1.5708 1.2391 0.3654 0.6360 0.3338 41 O23 2py 0.0294 0.0449 0.0833 -0.0907 0.0668 -0.0958 -0.1685 -0.0394 0.0218 -0.0991 42 O23 2py 0.0326 0.0594 0.0821 -0.1651 0.1040 -0.0268 -0.1987 -0.1008 0.0315 -0.1667 43 O23 2py 0.0031 -0.0135 -0.0399 -1.0131 0.3287 2.3994 2.5809 -0.6670 -0.3263 0.9317 44 O23 2pz -0.0134 0.1097 -0.1575 -0.0717 -0.0828 -0.0169 -0.0226 0.1025 0.0318 -0.0303 45 O23 2pz -0.0118 0.1108 -0.1382 -0.1030 -0.0909 0.0015 -0.0371 0.1302 0.0521 -0.0409 46 O23 2pz 0.0219 0.1029 -0.0968 -0.0987 -1.0206 0.0239 -0.3984 -1.0176 -0.3883 0.9832 47 O23 3d2- -0.0003 -0.0038 -0.0030 0.0038 -0.0022 0.0021 0.0034 -0.0033 -0.0020 0.0017 48 O23 3d1- -0.0016 -0.0049 0.0030 -0.0010 -0.0026 0.0015 -0.0003 0.0015 0.0032 -0.0008 49 O23 3d0 0.0002 0.0020 0.0037 -0.0068 0.0027 -0.0038 0.0002 0.0039 0.0012 0.0046 50 O23 3d1+ -0.0012 -0.0030 0.0012 -0.0004 0.0002 -0.0013 0.0045 0.0016 -0.0043 -0.0051 51 O23 3d2+ 0.0004 0.0015 0.0016 -0.0038 0.0020 -0.0039 -0.0041 0.0023 -0.0022 0.0004 52 N12 1s 0.0035 0.0194 -0.0011 -0.0106 0.0133 -0.0069 0.0028 0.0000 -0.0003 0.0089 53 N12 2px -0.0103 -0.0549 0.0037 -0.0010 0.0419 -0.0221 0.0179 -0.0436 0.0169 0.1974 54 N12 2px -0.0214 -0.0915 -0.0096 0.0057 0.1304 -0.1665 -0.0268 -0.2259 -0.0165 0.6207 55 N12 2py -0.0206 -0.1002 0.0040 0.0197 -0.0053 0.0347 0.0332 -0.0050 -0.0020 -0.0202 56 N12 2py -0.0437 -0.1884 0.0060 -0.0436 0.2118 0.1596 0.1580 -0.0801 -0.0002 -0.0149 57 N12 2pz -0.0188 -0.0834 0.0011 -0.0044 0.0262 0.0385 0.0282 0.0456 -0.0071 -0.1829 58 N12 2pz -0.0356 -0.1556 0.0175 -0.0740 0.1755 0.1978 0.1383 0.1248 -0.0028 -0.5388 59 N3 2py -0.0013 -0.0025 -0.0012 0.0096 -0.0344 0.0296 -0.0014 0.0197 0.0004 -0.1337 60 N3 2py -0.0034 -0.0144 0.0108 -0.0266 0.0096 0.2074 0.1029 0.1323 -0.0051 -0.3939 61 N45 1s -0.0031 -0.0030 0.0282 -0.0266 -0.0045 -0.0039 0.0033 0.0146 0.0063 0.0067 62 N45 2px 0.0037 0.0082 -0.0786 -0.0488 -0.0479 -0.0877 0.1447 -0.0479 0.3021 -0.0504 63 N45 2px 0.0043 0.0009 -0.0949 -0.1651 -0.0858 -0.2955 0.4729 -0.1712 0.9537 -0.2430 64 N45 2py 0.0133 0.0142 -0.1373 0.0426 -0.0031 0.0561 0.0806 -0.2359 -0.2363 -0.0605 65 N45 2py 0.0164 0.0249 -0.2112 -0.0978 -0.0549 0.1851 0.3363 -0.7680 -0.7449 -0.2809 66 N45 2pz -0.0129 -0.0102 0.1098 0.0038 -0.0155 -0.1410 0.2115 -0.1276 -0.0274 -0.1170 67 N45 2pz -0.0158 -0.0304 0.1707 0.0256 0.0240 -0.2892 0.6328 -0.3937 -0.0536 -0.3701 68 N6 2py 0.0034 -0.0001 -0.0003 0.0643 0.0453 0.1277 -0.0954 -0.1787 0.1315 -0.0408 69 N6 2py 0.0041 0.0113 -0.0215 0.0975 0.0666 0.4375 -0.2636 -0.5376 0.4054 -0.1114 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0092 0.0293 0.0349 0.0738 0.0806 0.1081 0.1461 0.1922 0.2301 0.2545 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0032 0.0011 -0.0011 0.0037 -0.0021 -0.0019 -0.0143 -0.0097 0.0035 0.0012 2 FE1 2py 0.0232 0.0080 -0.0081 0.0268 -0.0155 -0.0136 -0.1039 -0.0704 0.0250 0.0088 3 FE1 2py -0.0141 0.0006 -0.0136 0.0329 -0.0260 -0.0048 -0.0849 -0.0584 0.0484 0.0200 4 FE1 2py 0.2655 -0.0249 0.4312 -0.7204 0.4934 0.2571 1.2843 0.7027 -0.7857 -0.5045 5 FE1 2py 1.6949 0.3754 0.2443 -0.2543 0.7427 -0.7636 -0.5104 -0.2815 0.6483 0.1742 6 FE1 3d2- -0.0159 -0.0135 0.0325 -0.0076 0.0013 0.0036 -0.0319 -0.0321 0.0304 -0.0862 7 FE1 3d2- -0.0229 -0.0142 0.0588 -0.0068 0.0059 -0.0153 0.0057 0.0262 0.0622 -0.1256 8 FE1 3d2- 0.1520 0.1047 -0.9635 0.2267 -0.2829 0.2219 0.4083 -0.0536 -0.5947 2.7092 9 FE1 3d1- 0.0209 0.0083 -0.0015 0.0033 0.0025 -0.0136 -0.0469 -0.0059 0.0312 0.0846 10 FE1 3d1- 0.0137 0.0108 -0.0306 0.0170 -0.0070 -0.0157 0.0399 0.0382 -0.0028 0.1033 11 FE1 3d1- -0.3387 -0.1282 0.6994 -0.1365 0.1794 -0.0144 -0.0929 0.3896 0.5552 -1.9840 12 FE1 4f3- 0.0006 -0.0015 0.0004 0.0001 0.0017 0.0003 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0009 -0.0004 -0.0002 0.0001 -0.0011 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0010 -0.0001 0.0011 0.0002 -0.0004 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0051 0.0004 -0.0059 -0.0070 -0.0044 0.0170 -0.0059 0.0011 0.0011 -0.0071 16 FE2 2py 0.0379 0.0029 -0.0438 -0.0517 -0.0328 0.1257 -0.0437 0.0081 0.0084 -0.0527 17 FE2 2py 0.0289 -0.0010 -0.0127 -0.0318 -0.0277 0.0739 -0.0333 0.0159 0.0246 -0.0299 18 FE2 2py -0.7299 -0.0255 0.1485 0.9115 0.2551 -1.5574 0.5280 -0.3795 -0.5369 0.5167 19 FE2 2py -0.0913 -0.0048 -1.4459 0.1229 -0.3559 0.3605 0.4142 0.6129 -0.0704 0.2496 20 FE2 3d2- -0.0152 -0.0050 -0.0219 0.0017 -0.0343 0.0352 0.0389 -0.0743 0.0355 0.0050 21 FE2 3d2- -0.0303 -0.0088 -0.0230 0.0228 -0.0402 0.0039 0.0611 -0.0392 0.0474 0.0361 22 FE2 3d2- 0.6581 0.1751 0.7143 -0.3832 1.0639 -0.6798 -1.3658 1.8064 -0.7269 -0.9518 23 FE2 3d1- -0.0151 -0.0008 0.0128 0.0126 0.0052 -0.0277 0.0291 -0.0739 -0.0041 0.0118 24 FE2 3d1- -0.0040 -0.0054 -0.0313 -0.0049 -0.0467 0.0626 0.0018 -0.0600 0.0251 -0.0154 25 FE2 3d1- 0.2814 0.1093 0.2722 -0.3105 0.8129 -0.3679 -0.6207 1.3422 -0.8619 -0.6411 26 FE2 4f3- 0.0003 0.0007 0.0011 -0.0003 0.0011 -0.0001 -0.0002 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0003 -0.0002 0.0011 -0.0016 0.0009 -0.0005 -0.0020 0.0017 28 FE2 4f1- -0.0001 -0.0001 -0.0009 0.0005 -0.0016 0.0012 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0103 0.0076 -0.0427 -0.0328 0.0375 0.0144 0.0025 -0.1549 -0.2310 -0.0978 30 H23 1s -0.2067 0.0143 0.0611 -0.1019 0.1485 0.2313 -0.0372 -2.0503 -3.4085 -1.0474 31 O1 2py 0.0661 0.0635 -0.0669 0.0231 0.0421 0.0295 0.0086 -0.0956 0.0985 -0.0960 32 O1 2py 0.1029 0.1380 -0.1670 0.0927 0.1066 0.0681 0.0708 -0.2155 0.2717 -0.2435 33 O1 2py -1.1222 -1.0078 0.9710 -0.5332 -1.7063 0.2959 -0.0730 -0.8117 0.1908 -0.7495 34 O1 3d2- 0.0001 -0.0037 0.0007 -0.0033 -0.0093 0.0052 -0.0069 -0.0110 0.0055 -0.0088 35 O1 3d1- -0.0019 -0.0033 -0.0039 -0.0013 -0.0006 0.0059 0.0068 -0.0010 0.0000 0.0068 36 O23 1s 0.0676 0.0175 -0.0458 -0.0148 -0.0002 0.0367 -0.0613 -0.0812 -0.0292 -0.0483 37 O23 1s -0.1610 -0.0401 0.2621 0.0908 0.1650 -0.4586 0.6988 0.6902 0.3814 0.3693 38 O23 2px -0.0829 0.0973 0.0414 0.0683 0.1063 0.0372 0.0244 0.0008 -0.2557 0.0542 39 O23 2px -0.1524 0.2423 0.1452 0.1875 0.3541 0.1200 0.0416 -0.0446 -0.8005 0.1449 40 O23 2px 0.7246 -0.9782 -0.4152 -1.4888 -0.7087 -1.5374 -0.2796 0.1368 -2.0533 0.2838 41 O23 2py 0.0562 -0.0341 -0.0944 -0.0713 0.0411 -0.0717 0.0409 -0.1716 -0.2807 -0.0866 42 O23 2py 0.1004 -0.0818 -0.1619 -0.2160 0.1263 -0.2031 0.1754 -0.4647 -0.9169 -0.2272 43 O23 2py -1.7558 0.2533 1.6197 1.0644 -0.0310 1.4986 -0.3739 -1.7089 -2.6122 -1.1156 44 O23 2pz -0.1042 -0.0167 -0.1394 0.0341 -0.0832 0.0811 0.0022 0.1562 -0.0594 -0.1412 45 O23 2pz -0.1404 -0.0233 -0.3295 0.1311 -0.2575 0.1676 0.0164 0.3574 -0.1482 -0.3417 46 O23 2pz 1.9695 0.1304 3.3437 -3.0445 2.7992 0.2937 -0.8135 0.5977 0.5608 -2.2104 47 O23 3d2- -0.0047 0.0025 0.0021 0.0019 0.0031 0.0078 -0.0020 -0.0119 -0.0195 -0.0056 48 O23 3d1- -0.0056 0.0032 -0.0053 0.0094 -0.0066 -0.0077 -0.0044 0.0026 -0.0017 0.0002 49 O23 3d0 0.0068 0.0020 0.0002 0.0002 -0.0008 0.0033 -0.0139 0.0139 0.0004 0.0168 50 O23 3d1+ 0.0003 -0.0062 -0.0002 0.0098 -0.0005 -0.0100 -0.0104 0.0028 -0.0012 -0.0073 51 O23 3d2+ 0.0008 0.0058 0.0006 0.0077 0.0003 0.0122 -0.0057 -0.0070 0.0196 -0.0073 52 N12 1s 0.0205 0.0071 -0.0022 0.0036 0.0090 -0.0249 -0.0824 -0.0457 0.0109 0.0160 53 N12 2px 0.0203 -0.2135 -0.0812 0.1638 0.1475 0.0113 0.0234 0.0044 -0.0099 -0.0919 54 N12 2px 0.0082 -0.6854 0.0002 0.5888 0.6638 0.0319 0.4343 0.3622 0.0792 -1.4227 55 N12 2py -0.2494 0.1083 -0.0806 -0.2239 0.0549 -0.0293 -0.0408 0.0153 0.0051 0.0045 56 N12 2py -0.7652 0.3248 -0.1341 -0.9693 0.2440 -0.0416 0.4311 0.4589 -0.0295 -0.1508 57 N12 2pz 0.0958 -0.0312 0.1513 0.1114 -0.1671 0.0892 0.0195 -0.0152 -0.1055 0.0630 58 N12 2pz 0.2612 -0.0975 0.2590 0.5118 -0.8450 0.5295 0.8550 0.1931 -0.6779 0.8278 59 N3 2py -0.0743 -0.1744 -0.0103 -0.0224 0.1374 0.1014 -0.0393 -0.0055 0.0232 0.0814 60 N3 2py -0.1882 -0.5181 -0.1884 -0.0652 0.4999 0.4862 -0.1497 -0.1213 -0.0299 1.1601 61 N45 1s 0.0181 0.0033 -0.0504 -0.0279 -0.0165 0.0721 -0.0007 0.0231 -0.0173 -0.0066 62 N45 2px 0.0072 0.0761 0.0270 0.0407 0.0996 0.0320 0.0862 -0.0905 0.0216 0.0265 63 N45 2px -0.2261 0.2602 -0.0011 0.4262 0.1732 -0.0236 0.8482 -1.0621 0.4122 0.5041 64 N45 2py 0.0417 -0.0256 -0.0694 0.0008 -0.0382 -0.0696 -0.0190 0.0124 -0.0058 0.0213 65 N45 2py -0.0194 -0.1245 -0.1730 0.2492 -0.1139 -0.7490 0.0232 -0.0096 0.0517 0.2102 66 N45 2pz 0.0965 0.0266 -0.1936 0.0082 -0.0075 -0.0032 0.0362 0.0211 0.0824 0.0125 67 N45 2pz 0.3643 0.0702 -1.2567 -0.0109 -0.5404 0.6867 0.3640 -0.3271 0.4397 0.2701 68 N6 2py 0.0141 0.0570 -0.0321 0.0726 0.0233 0.0219 -0.0740 0.0760 -0.0012 -0.0165 69 N6 2py 0.1540 0.2682 0.0077 0.2274 0.3159 -0.0035 -0.6866 0.8819 -0.2703 -0.3425 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2708 0.3558 0.7146 0.7900 0.8577 0.9979 1.1001 1.1995 1.2128 1.2271 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0008 -0.0183 0.0045 0.0167 0.0103 -0.0019 0.0021 0.0053 0.0041 -0.0012 2 FE1 2py -0.0060 -0.1337 0.0336 0.1248 0.0770 -0.0142 0.0162 0.0403 0.0315 -0.0089 3 FE1 2py 0.0090 -0.1428 -0.0152 -0.0722 -0.0271 0.0095 -0.0069 -0.0206 -0.0275 0.0079 4 FE1 2py -0.9860 2.3030 0.3389 0.2610 -0.1528 -0.1751 0.1572 -0.3844 0.2298 -0.0513 5 FE1 2py 0.2671 1.1940 -0.3613 -0.5450 -0.3229 0.2253 -0.0131 0.3612 -0.2664 0.0643 6 FE1 3d2- 0.0456 0.0124 -0.0492 -0.0075 -0.0743 0.4471 0.2245 -0.1018 0.0887 -0.0240 7 FE1 3d2- 0.0446 0.0192 0.1098 0.1682 0.2275 -0.9518 -0.5090 0.1939 -0.1793 0.0478 8 FE1 3d2- -1.1154 -0.8893 0.2347 -0.1791 -0.4088 1.2098 0.6181 0.0777 -0.2514 0.0964 9 FE1 3d1- 0.0291 0.0073 -0.0300 -0.1944 0.0385 -0.2798 -0.0670 -0.1814 0.1628 -0.0510 10 FE1 3d1- 0.0124 0.0465 0.1040 0.5795 0.0330 0.5493 0.1090 0.3703 -0.3738 0.1150 11 FE1 3d1- 0.3550 -2.2330 -0.4238 -0.7730 -0.2320 -0.7148 -0.2576 0.0652 0.2451 -0.1013 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0005 13 FE1 4f2- -0.0016 -0.0041 -0.0007 -0.0007 -0.0015 0.0015 -0.0009 0.0000 -0.0022 0.0007 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0026 0.0012 -0.0005 0.0017 0.0014 -0.0014 0.0003 15 FE2 2py -0.0140 0.0128 -0.0190 0.0040 0.0063 -0.0063 0.0030 0.0059 0.0030 -0.0006 16 FE2 2py -0.1039 0.0953 -0.1437 0.0300 0.0483 -0.0480 0.0230 0.0456 0.0232 -0.0049 17 FE2 2py -0.0612 0.0654 0.0955 -0.0207 -0.0354 0.0260 -0.0396 -0.0464 -0.0101 0.0028 18 FE2 2py 0.7023 -2.0412 -0.4135 -0.1938 0.0788 0.1200 0.4535 -0.0960 0.1158 -0.0333 19 FE2 2py 1.0689 -0.7591 0.6493 0.1396 -0.3326 0.1561 -0.2609 0.0052 -0.3504 0.0647 20 FE2 3d2- 0.0414 0.0199 0.0269 0.1512 -0.4150 -0.2070 0.2443 0.0924 0.0249 -0.0119 21 FE2 3d2- 0.0114 -0.0162 -0.2059 -0.2972 1.0187 0.4677 -0.5830 -0.2370 -0.0419 0.0267 22 FE2 3d2- -1.0885 -0.0362 0.1334 0.1182 -1.4927 -0.3496 0.2072 0.5328 0.5253 -0.1659 23 FE2 3d1- -0.0353 -0.0194 -0.1982 0.1350 -0.2499 0.0772 -0.3913 -0.1158 0.1269 -0.0311 24 FE2 3d1- -0.0380 0.0554 0.6447 -0.3518 0.5038 -0.1453 0.9394 0.2787 -0.3311 0.0814 25 FE2 3d1- 1.4241 -1.8166 -0.9798 0.2341 -0.6753 -0.2052 -0.2550 0.1976 0.6093 -0.1856 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0039 27 FE2 4f2- 0.0032 -0.0016 -0.0017 -0.0007 0.0017 -0.0011 0.0025 0.0017 0.0028 -0.0010 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0014 -0.0003 -0.0016 -0.0029 -0.0010 0.0013 -0.0006 29 H23 1s -0.0204 0.0011 -0.1408 0.2487 0.0985 0.0765 -0.5030 1.1395 -0.7680 0.1580 30 H23 1s -1.0584 -0.3497 0.1537 -0.3431 0.2970 -0.4999 1.3702 -2.4552 1.8393 -0.4112 31 O1 2py -0.0170 -0.0067 -0.0791 0.1755 -0.0771 0.1005 0.0402 -0.0037 -0.0399 -0.0193 32 O1 2py 0.0186 -0.0178 0.0824 -0.1825 0.0492 -0.0839 -0.0761 -0.0268 -0.0012 0.0523 33 O1 2py 0.1171 0.0148 -0.2085 0.1511 0.9403 -0.4678 -0.1572 -0.2887 0.1441 -0.2068 34 O1 3d2- -0.0102 -0.0076 -0.0128 0.0324 -0.0447 0.0438 0.0060 0.0038 0.0081 -0.0056 35 O1 3d1- -0.0039 0.0085 -0.0208 -0.0060 -0.0293 -0.0466 -0.0173 0.0018 -0.0011 -0.0167 36 O23 1s -0.1055 -0.0621 -0.0175 0.0258 0.0076 0.0406 -0.2238 0.0959 -0.1048 0.0258 37 O23 1s 1.6919 0.8765 -0.2801 0.3249 0.1961 -0.0254 -0.0990 0.2600 -0.2239 0.0351 38 O23 2px -0.0136 -0.0026 0.1140 -0.2080 0.0929 -0.1392 -0.0054 0.1220 -0.1452 -0.0419 39 O23 2px -0.0454 0.0757 -0.0237 0.0635 -0.0691 0.0224 0.3606 -0.1048 0.2846 0.0387 40 O23 2px -1.7215 -0.7454 0.2209 -0.1323 -0.7846 0.2193 0.8125 -0.5708 0.5241 -0.4109 41 O23 2py -0.0661 -0.0406 0.0414 -0.0167 -0.0017 -0.0406 0.0778 0.1983 -0.2293 0.0760 42 O23 2py -0.0396 0.0730 0.1173 -0.2411 -0.0200 -0.1243 0.4660 -0.2313 0.3438 -0.1422 43 O23 2py -2.7453 -1.0445 -0.0147 0.0516 0.5485 -0.5686 1.0945 -1.5482 1.4653 -0.1721 44 O23 2pz -0.1095 0.2452 -0.0861 -0.0650 0.0304 0.1659 -0.1456 -0.1469 0.0453 -0.0174 45 O23 2pz -0.3245 0.8136 -0.0696 -0.0315 -0.0581 0.0225 -0.2577 -0.2014 0.2757 -0.0610 46 O23 2pz -0.4028 1.0385 -0.7625 -0.3035 -0.7429 -0.9708 -0.1705 0.3732 0.3144 -0.1420 47 O23 3d2- 0.0052 0.0049 -0.0355 0.0656 -0.0159 0.0481 -0.0856 0.1558 -0.0824 0.0217 48 O23 3d1- 0.0035 -0.0065 0.0255 0.0153 -0.0136 -0.0576 0.0708 0.0769 -0.0488 0.0289 49 O23 3d0 -0.0133 -0.0070 0.0070 -0.0214 0.0457 -0.0382 -0.0169 -0.0875 0.0665 -0.0137 50 O23 3d1+ 0.0061 -0.0135 0.0385 0.0157 0.0254 0.0198 0.0606 0.0399 -0.0403 -0.0176 51 O23 3d2+ -0.0146 -0.0101 0.0061 -0.0010 -0.0411 0.0217 0.0560 -0.0847 0.0587 -0.0056 52 N12 1s 0.0367 0.0861 0.0376 0.1371 0.0672 -0.0189 -0.0043 -0.0249 0.0225 -0.0058 53 N12 2px 0.0514 0.0318 -0.1302 -0.4503 -0.2116 -0.0707 -0.0902 0.2587 0.0889 0.2312 54 N12 2px 0.1942 0.0180 0.1102 0.4811 0.2350 -0.3835 -0.1193 -0.2323 0.1052 -0.1676 55 N12 2py 0.0163 0.0672 -0.1565 -0.5423 -0.3086 0.0511 -0.0222 0.2096 -0.2464 -0.0749 56 N12 2py -0.4651 -0.1358 0.4063 1.1566 0.3955 -0.2333 -0.0445 -0.1445 0.1853 0.0293 57 N12 2pz 0.0834 0.1030 -0.1951 -0.5023 -0.2115 0.1939 0.0289 0.0559 -0.2425 0.0620 58 N12 2pz -0.4016 0.5761 0.3926 0.9751 0.4189 0.0271 0.0483 -0.1754 0.1404 -0.0186 59 N3 2py -0.0357 0.0135 0.0348 0.1163 0.0307 0.0794 0.0598 -0.0949 -0.0979 0.1523 60 N3 2py -0.4033 -0.0618 0.1105 0.1657 -0.0031 0.2196 0.0860 0.1128 -0.0526 -0.0409 61 N45 1s 0.0863 -0.0478 -0.1434 0.0244 0.0459 -0.0220 0.0286 0.0055 0.0180 -0.0029 62 N45 2px 0.0563 0.0244 0.4811 -0.1052 -0.0594 0.1916 -0.2493 0.3772 0.3177 -1.0836 63 N45 2px -0.0518 0.1729 -0.5074 -0.0084 0.5461 0.0422 0.1054 -0.4762 -0.2915 0.8557 64 N45 2py 0.0617 -0.0415 0.5648 -0.0988 -0.1995 0.2353 -0.3268 0.0653 0.0447 0.4829 65 N45 2py -0.5008 -0.1365 -1.2450 0.1295 0.4010 -0.0228 0.0768 -0.1365 0.1908 -0.4048 66 N45 2pz -0.1489 0.0222 -0.5404 0.0198 0.2215 -0.0388 0.3415 0.5820 0.3978 -0.1981 67 N45 2pz -0.1111 0.5777 1.1203 -0.1320 -0.1081 0.1267 -0.1417 -0.4125 -0.6198 0.2360 68 N6 2py -0.0129 -0.0322 -0.1329 0.0402 -0.0484 -0.0519 0.0454 -0.3465 -0.6666 -0.4200 69 N6 2py -0.1960 -0.1952 -0.1790 0.0705 -0.2708 -0.0466 -0.0496 0.3860 0.6624 0.2785 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2592 1.2663 1.2901 1.3001 1.3143 1.3209 1.3380 1.4227 1.4636 2.2081 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0013 -0.0004 -0.0072 -0.0034 -0.0008 0.0061 0.0053 0.0383 0.0097 -0.0436 2 FE1 2py 0.0096 -0.0028 -0.0546 -0.0258 -0.0059 0.0469 0.0401 0.2945 0.0739 -0.3459 3 FE1 2py -0.0013 0.0040 0.0551 0.0408 0.0083 -0.0636 -0.0175 -0.2586 -0.0184 0.4271 4 FE1 2py -0.0909 -0.0206 -0.1542 -0.1503 -0.0151 0.3246 -0.1140 0.7108 -1.0614 -0.9812 5 FE1 2py 0.0632 0.0372 0.0890 -0.3094 -0.1264 -0.2388 -0.1832 0.0740 0.1617 -0.2835 6 FE1 3d2- -0.0609 -0.0044 -0.2540 -0.1048 -0.0342 -0.0605 0.0762 0.0062 -0.0308 -0.0235 7 FE1 3d2- 0.1097 0.0101 0.6226 0.3044 0.0989 0.1110 -0.1739 -0.2568 0.1495 0.1095 8 FE1 3d2- 0.3054 -0.0718 -1.0127 0.2473 0.2004 0.3947 0.3889 0.2929 0.4189 0.1734 9 FE1 3d1- -0.1964 -0.0129 -0.2126 -0.2698 -0.1032 0.0859 0.1051 0.0288 0.0442 -0.0548 10 FE1 3d1- 0.4157 0.0342 0.5038 0.6784 0.2485 -0.3232 -0.2248 -0.4202 -0.0176 0.2460 11 FE1 3d1- -0.3449 0.0285 0.4590 -0.5434 -0.3357 -0.1781 0.1749 -0.0973 0.6653 0.2677 12 FE1 4f3- -0.0002 0.0093 0.0003 -0.0008 0.0014 0.0006 0.0007 -0.0002 0.0004 -0.0004 13 FE1 4f2- 0.0006 -0.0004 0.0042 0.0009 0.0001 0.0047 -0.0015 -0.0127 0.0072 0.0097 14 FE1 4f1- 0.0008 0.0002 0.0007 0.0010 0.0005 -0.0040 -0.0030 -0.0119 -0.0052 0.0101 15 FE2 2py 0.0003 0.0001 -0.0086 -0.0003 0.0005 0.0057 0.0090 0.0432 0.0117 0.1209 16 FE2 2py 0.0024 0.0006 -0.0670 -0.0019 0.0040 0.0445 0.0703 0.3367 0.0918 0.9752 17 FE2 2py 0.0062 0.0012 0.0574 -0.0089 -0.0089 -0.0621 -0.0709 -0.3204 -0.1498 -1.2279 18 FE2 2py 0.0027 -0.0201 0.0934 0.1285 0.0547 0.1958 0.0964 0.2446 1.3008 1.2848 19 FE2 2py -0.3067 0.0079 -0.2626 0.0318 0.0165 -0.1400 0.1243 0.1774 -0.0738 0.3959 20 FE2 3d2- -0.0232 0.0031 -0.0172 -0.0400 -0.0278 -0.0490 0.0530 0.0084 0.0431 0.0536 21 FE2 3d2- 0.0888 -0.0070 0.0728 0.1022 0.0747 0.1069 -0.2009 -0.1709 -0.2688 -0.1340 22 FE2 3d2- -0.1027 -0.0246 0.1738 -0.5876 -0.3254 0.3236 0.3451 0.4260 -0.1483 -0.5015 23 FE2 3d1- -0.0232 0.0043 0.0400 -0.0018 -0.0061 -0.0671 -0.0253 -0.0463 -0.0213 -0.0105 24 FE2 3d1- 0.0307 -0.0154 -0.1385 0.0350 0.0343 0.2612 0.1262 0.3493 0.2917 0.0368 25 FE2 3d1- -0.1743 -0.0041 0.4646 -0.2029 -0.1523 0.0858 0.0762 -0.1368 0.6636 0.3898 26 FE2 4f3- -0.0007 0.0087 0.0000 0.0003 -0.0007 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0011 0.0004 -0.0018 0.0008 -0.0002 -0.0060 0.0030 0.0092 0.0157 0.0120 28 FE2 4f1- -0.0033 0.0001 -0.0002 -0.0012 -0.0008 -0.0045 -0.0010 -0.0141 -0.0050 -0.0030 29 H23 1s -0.1147 0.0057 -0.6750 -0.6143 -0.2496 0.0346 0.4342 0.3926 0.1426 -0.1637 30 H23 1s 0.0271 -0.0516 1.1821 1.2136 0.5922 0.6089 -0.9313 1.2705 0.2158 -0.4216 31 O1 2py 0.0097 -0.6316 0.0484 -0.0898 0.1098 0.7190 -0.0213 -0.1586 0.0047 -0.0001 32 O1 2py -0.0051 0.8611 -0.0179 0.1123 -0.1552 -1.1557 0.0323 0.1590 -0.0364 0.0007 33 O1 2py -0.0797 -0.5759 0.3172 0.2884 0.0364 0.2323 -0.4124 -0.5376 -0.1397 0.0118 34 O1 3d2- 0.0128 0.0151 0.0036 0.0273 -0.0034 -0.0727 -0.0050 -0.0028 -0.0117 -0.1861 35 O1 3d1- -0.0032 0.0023 0.0136 -0.0138 0.0066 0.0070 0.0001 0.0019 -0.0224 -0.3798 36 O23 1s 0.0401 0.0220 0.0765 0.0432 0.0024 -0.1973 -0.0374 -0.1185 -0.0047 0.3853 37 O23 1s -0.1973 0.0149 -0.2490 -0.2608 -0.0886 -0.1028 -0.0155 -0.3406 -0.0672 0.8068 38 O23 2px -0.0872 -0.9423 -0.0837 -0.1957 0.0306 -0.8638 0.0744 -0.4653 -0.1460 0.1157 39 O23 2px -0.0378 1.2206 -0.2234 0.0197 -0.0682 1.5491 0.0370 1.1781 0.3655 -0.3096 40 O23 2px 0.1613 -1.0013 0.0300 0.2514 -0.1467 0.0494 0.0757 0.6374 0.1545 -0.1975 41 O23 2py -0.1471 0.5446 -0.2145 -0.2596 -0.1945 0.2377 0.0275 -1.1655 -0.2454 0.1990 42 O23 2py -0.0491 -0.7522 -0.2101 -0.0511 0.1198 -0.0104 0.1936 2.4187 0.5680 -0.5285 43 O23 2py 0.0352 0.4804 0.6860 0.7379 0.5116 0.7229 -0.5488 -0.0397 -0.0530 -0.3507 44 O23 2pz -0.1632 -0.0023 -0.0618 0.1457 0.0420 -0.0647 0.2394 -0.3512 1.3507 0.0237 45 O23 2pz 0.0837 -0.0063 -0.2314 -0.6125 -0.1954 0.1250 -0.3908 0.6598 -2.6347 -0.5054 46 O23 2pz -0.6607 0.0354 0.9377 -0.0568 -0.2317 -0.1036 0.5035 -0.2864 0.7446 -1.1754 47 O23 3d2- 0.0095 -0.0079 -0.0659 -0.0414 -0.0059 -0.0100 0.0457 0.1077 0.0216 -0.0534 48 O23 3d1- 0.0391 -0.0001 0.0766 0.0664 0.0100 0.0012 -0.0137 -0.0324 0.1690 -0.5110 49 O23 3d0 0.0162 -0.0034 0.0862 0.0737 0.0341 0.0329 -0.0625 -0.0894 -0.0292 0.1980 50 O23 3d1+ 0.0314 0.0040 0.0333 0.0375 0.0365 -0.0093 -0.0006 -0.0211 0.1212 0.0772 51 O23 3d2+ 0.0079 -0.0122 0.0471 0.0413 0.0287 -0.0820 -0.0269 -0.0646 -0.0264 -0.1412 52 N12 1s -0.0117 0.0007 -0.0079 0.0151 0.0044 -0.0191 0.0089 -0.0192 -0.0144 0.0021 53 N12 2px 0.1530 -0.1981 -0.4959 0.8953 -0.5567 0.1506 -0.1275 -0.0360 -0.0605 -0.0197 54 N12 2px -0.1605 0.2245 0.7127 -0.6515 0.4013 -0.3142 -0.0027 -0.0226 -0.2019 0.0044 55 N12 2py 0.1612 0.1039 -0.0242 -0.3081 0.6236 0.0180 -0.7635 0.0529 0.1655 0.0101 56 N12 2py -0.0508 -0.1011 0.2153 0.5734 -0.3828 -0.1037 0.6939 -0.2180 -0.2562 -0.0006 57 N12 2pz 0.0388 0.0191 0.8377 -0.1253 -0.2956 0.0708 0.7023 0.0536 -0.0790 -0.0016 58 N12 2pz 0.1150 -0.0366 -0.6941 0.4209 0.4059 0.1631 -0.6485 -0.0351 -0.2643 -0.0637 59 N3 2py -0.0866 -0.0699 0.2281 -0.2741 -0.6738 -0.0469 -0.5438 0.0721 0.1558 0.0216 60 N3 2py 0.1311 0.0613 -0.3654 0.3483 0.5840 0.1664 0.5563 -0.1032 0.0290 -0.0040 61 N45 1s 0.0129 0.0014 0.0119 0.0035 0.0009 -0.0159 -0.0095 -0.0202 0.0032 -0.0015 62 N45 2px 0.0681 0.0106 0.0929 -0.0139 -0.2634 0.0898 -0.0621 -0.0214 0.0256 0.0437 63 N45 2px 0.0396 0.0632 -0.0980 0.2238 0.3517 -0.2602 -0.0417 -0.1383 0.1096 0.1371 64 N45 2py -0.8787 -0.0128 0.1242 0.1550 0.2243 0.0739 -0.0637 0.1006 -0.0856 0.0590 65 N45 2py 0.9107 -0.0219 -0.0276 -0.1460 -0.2127 -0.1459 -0.0377 -0.2765 0.0488 -0.0731 66 N45 2pz -0.7809 0.0067 0.2714 0.1699 0.0679 -0.0382 -0.1560 -0.0197 -0.0333 -0.0579 67 N45 2pz 0.6003 0.0066 -0.4988 -0.1103 -0.0252 -0.1219 0.1665 0.1404 -0.2796 -0.0628 68 N6 2py -0.3552 0.0131 -0.0835 0.2611 -0.0247 -0.0024 -0.0314 0.0713 -0.0592 -0.0055 69 N6 2py 0.3095 0.0143 0.1273 -0.4267 -0.0662 0.1233 0.0713 -0.0240 -0.0775 -0.1616 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2396 2.2474 2.2786 2.3187 2.4399 2.5630 2.6797 2.7310 3.0819 4.9542 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0001 -0.0066 0.0011 0.0830 0.0343 -0.0897 0.0346 -0.0775 -0.0270 0.0011 2 FE1 2py -0.0010 -0.0519 0.0084 0.6617 0.2744 -0.7227 0.2810 -0.6302 -0.2236 0.0103 3 FE1 2py 0.0040 0.0578 -0.0090 -0.8114 -0.3643 0.9540 -0.3306 0.7459 0.1982 -0.0152 4 FE1 2py -0.1361 0.1745 -0.0345 0.6483 0.8877 -1.1690 0.2291 0.1860 0.8188 -0.0032 5 FE1 2py -0.0347 0.0424 -0.0064 0.1989 0.1881 -0.2888 0.1219 0.0291 0.1066 0.0070 6 FE1 3d2- -0.0097 0.0101 0.0039 0.1003 -0.0074 0.0163 -0.0327 0.0784 0.0352 -0.0002 7 FE1 3d2- 0.0460 -0.0633 -0.0067 -0.2652 -0.0326 -0.0249 0.0882 -0.3621 -0.2470 0.0043 8 FE1 3d2- 0.0753 -0.1183 -0.0074 -0.3838 -0.0149 0.2838 -0.0480 0.1818 -0.2632 0.0012 9 FE1 3d1- 0.0173 -0.0345 -0.0031 -0.0133 0.0400 -0.0629 -0.0502 0.0733 0.1202 0.0015 10 FE1 3d1- -0.0131 0.0357 0.0134 0.0150 -0.1825 0.1585 0.1182 -0.4233 -0.5792 0.0061 11 FE1 3d1- 0.1241 -0.2228 0.0224 -0.0623 -0.3974 0.5730 -0.2395 -0.0276 -0.2598 -0.0076 12 FE1 4f3- -0.0053 -0.0029 0.0059 -0.0004 0.0002 0.0001 -0.0002 -0.0001 -0.0004 -0.0045 13 FE1 4f2- 0.0057 -0.0096 0.0000 -0.0159 -0.0060 0.0066 0.0063 -0.0313 -0.0591 0.0088 14 FE1 4f1- 0.0028 -0.0049 0.0007 0.0021 -0.0082 0.0029 0.0006 -0.0150 -0.0384 0.0105 15 FE2 2py 0.0131 -0.0188 0.0070 0.0244 -0.0780 -0.0424 -0.0241 -0.0060 -0.0099 0.0001 16 FE2 2py 0.1057 -0.1513 0.0564 0.1977 -0.6354 -0.3483 -0.1997 -0.0489 -0.0836 0.0010 17 FE2 2py -0.1301 0.1833 -0.0716 -0.2384 0.8385 0.4134 0.1833 0.0925 0.0451 -0.0013 18 FE2 2py 0.0735 -0.0460 0.0642 -0.1973 -1.0995 0.3528 0.5725 -0.0374 0.5525 -0.0119 19 FE2 2py 0.0155 -0.0007 0.0170 -0.0666 -0.2710 0.0378 0.1434 0.0618 0.0988 0.0015 20 FE2 3d2- -0.0038 0.0071 0.0016 0.0229 0.0511 0.0558 0.0656 -0.0123 0.0186 0.0006 21 FE2 3d2- 0.0234 -0.0458 -0.0029 -0.0305 -0.1334 -0.2341 -0.3006 0.0107 -0.1435 -0.0013 22 FE2 3d2- 0.0310 -0.0859 -0.0208 -0.0894 0.0919 0.1186 -0.0481 0.1260 -0.2150 -0.0104 23 FE2 3d1- -0.0157 0.0256 -0.0004 0.0392 0.0336 -0.0677 -0.1025 0.0452 -0.0861 0.0015 24 FE2 3d1- 0.0229 -0.0278 -0.0013 -0.1644 -0.0663 0.3339 0.4651 -0.0681 0.4072 -0.0093 25 FE2 3d1- -0.0294 0.0928 0.0235 -0.1144 -0.6578 0.0359 0.1937 0.0579 0.1844 -0.0100 26 FE2 4f3- -0.0046 -0.0024 -0.0040 0.0003 -0.0003 -0.0004 0.0002 0.0000 0.0002 0.5689 27 FE2 4f2- -0.0045 0.0093 0.0002 -0.0010 0.0026 0.0199 0.0374 -0.0025 0.0501 -0.4361 28 FE2 4f1- 0.0025 -0.0055 0.0002 0.0084 0.0045 -0.0163 -0.0222 -0.0045 -0.0380 -0.6971 29 H23 1s -0.0071 0.0193 -0.0142 -0.2111 0.0594 0.0458 0.7165 0.9919 -0.6825 -0.0091 30 H23 1s 0.1671 -0.3311 -0.0333 -0.4748 0.2240 0.6815 -0.6196 -0.1561 -0.1767 -0.0480 31 O1 2py 0.0067 0.0134 -0.0016 -0.0420 -0.0314 -0.0608 0.0416 -0.0005 0.0816 -0.0027 32 O1 2py 0.0168 -0.0454 0.0060 0.1083 0.0832 0.1969 -0.1533 -0.0177 -0.2841 0.0068 33 O1 2py -0.1493 0.0328 0.0072 0.0071 0.0471 0.1122 -0.1904 -0.1559 -0.0337 0.0039 34 O1 3d2- 0.7538 -0.1714 -0.0436 -0.3737 -0.1788 -0.3408 0.1877 -0.0084 0.2682 -0.0022 35 O1 3d1- 0.0052 0.0334 0.5922 0.2353 -0.6405 0.2341 0.0641 -0.0307 -0.0108 -0.0023 36 O23 1s -0.5855 1.1343 0.0180 0.4962 -0.1410 -0.6069 1.0855 0.3257 2.4697 -0.0026 37 O23 1s -0.8588 1.6706 0.0522 1.1003 -0.3987 -1.5972 1.9561 0.3678 4.3915 0.0061 38 O23 2px 0.0443 -0.0517 0.0117 0.1714 -0.0373 -0.1020 -0.1109 -0.1687 -0.1459 0.0263 39 O23 2px -0.0479 0.1051 -0.0265 -0.4151 0.0957 0.1603 0.5173 0.6743 0.5457 -0.0634 40 O23 2px -0.0714 -0.3053 -0.0003 -0.2652 0.0720 0.3234 -0.2344 0.0289 -0.2601 -0.0006 41 O23 2py 0.0381 -0.0923 0.0188 0.2114 -0.1251 -0.3000 -0.1098 -0.2940 -0.0914 0.0078 42 O23 2py -0.0519 0.0955 -0.0463 -0.5045 0.3238 0.6731 0.5938 1.1349 0.3813 -0.0336 43 O23 2py 0.1988 -0.1449 -0.0400 -0.4138 0.2453 0.7843 -0.8001 -0.2650 -0.5290 -0.0365 44 O23 2pz 0.0093 -0.0139 0.0018 -0.0401 -0.0439 0.1386 0.1917 -0.1735 -0.0476 0.0130 45 O23 2pz -0.0565 0.0606 -0.0217 0.2923 0.4312 -0.6538 -0.6551 0.6001 0.2221 -0.0237 46 O23 2pz -0.0638 0.0328 -0.0323 0.4524 0.5278 -0.3773 -0.0231 -0.1115 -0.0330 -0.0003 47 O23 3d2- -0.2006 -0.8758 0.0401 0.0608 0.1166 0.2920 -0.4546 -0.5436 0.9194 -0.0042 48 O23 3d1- -0.0464 -0.0270 -0.5691 0.4423 -0.3090 -0.4023 -0.7783 0.7097 0.1439 -0.0054 49 O23 3d0 0.3141 -0.6418 0.0420 0.6869 0.2774 0.2913 0.6305 0.7311 -0.0609 0.0025 50 O23 3d1+ 0.0505 0.0216 0.9808 -0.1002 0.6115 -0.5111 -0.5258 0.4442 0.0954 0.0057 51 O23 3d2+ -0.7877 -0.6160 0.0348 -0.5296 -0.2882 -0.5731 0.4845 0.3026 -0.2179 -0.0069 52 N12 1s 0.0007 -0.0011 0.0000 -0.0010 0.0004 -0.0012 0.0014 -0.0050 -0.0116 -0.0090 53 N12 2px -0.0122 -0.0051 0.0328 0.0125 0.0297 -0.0403 0.0183 -0.0366 -0.0298 -0.0004 54 N12 2px 0.0199 0.0352 -0.0543 0.1644 -0.0570 -0.0473 0.0182 -0.0582 0.0901 -0.0022 55 N12 2py 0.0165 -0.0174 -0.0183 0.0324 0.0233 -0.0530 0.0380 -0.0711 -0.0456 -0.0009 56 N12 2py -0.0351 0.0254 0.0326 -0.0909 -0.0376 0.0755 0.0002 -0.0649 -0.1157 0.0022 57 N12 2pz 0.0143 -0.0298 0.0010 0.0400 0.0340 -0.0447 0.0278 -0.0535 -0.0399 -0.0020 58 N12 2pz -0.0653 0.1275 -0.0113 -0.0664 0.1194 -0.2186 0.0910 0.0008 0.1399 0.0053 59 N3 2py -0.0005 -0.0135 0.0212 0.0021 -0.0138 0.0085 0.0034 -0.0038 0.0032 -0.0003 60 N3 2py 0.0236 0.0108 -0.0447 -0.1807 0.0308 0.0787 -0.0165 0.0177 -0.1368 0.0023 61 N45 1s 0.0011 -0.0022 0.0002 0.0019 -0.0018 -0.0028 -0.0041 0.0007 -0.0101 -0.0053 62 N45 2px -0.0066 -0.0168 -0.0228 0.0017 -0.0550 -0.0176 -0.0245 0.0048 -0.0225 0.0051 63 N45 2px 0.0298 0.0355 0.0532 0.0835 0.0546 -0.0703 0.0083 -0.0483 0.0691 -0.0107 64 N45 2py 0.0225 -0.0218 0.0199 0.0326 -0.0618 -0.0538 -0.0406 0.0064 -0.0256 -0.0014 65 N45 2py -0.0390 0.0190 -0.0331 -0.0449 0.0281 -0.0217 -0.1161 0.0219 -0.0996 0.0060 66 N45 2pz -0.0202 0.0364 -0.0048 -0.0308 0.0494 0.0334 0.0371 -0.0075 0.0319 0.0029 67 N45 2pz 0.0369 -0.0818 -0.0044 0.0696 0.2569 0.0128 -0.0780 -0.0016 -0.1126 -0.0014 68 N6 2py -0.0056 -0.0090 -0.0146 0.0151 0.0148 -0.0110 0.0011 -0.0008 0.0067 0.0001 69 N6 2py 0.0180 0.0131 0.0184 -0.0943 -0.0285 0.0488 -0.0660 0.0524 -0.1101 -0.0052 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9600 5.0127 5.2192 5.2312 5.2941 5.5757 5.6646 40.1085 40.4678 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0017 0.0010 0.0031 0.0477 1.2427 2 FE1 2py 0.0075 0.0293 -0.0001 0.0004 0.0168 0.0093 0.0301 0.0284 0.7955 3 FE1 2py -0.0112 -0.0441 0.0001 -0.0075 -0.0100 -0.0216 -0.0433 -0.0086 -0.4210 4 FE1 2py 0.0004 0.0438 0.0008 -0.0065 -0.2947 0.3141 0.0456 -0.1248 0.2357 5 FE1 2py 0.0100 -0.0083 -0.0038 0.0011 -0.0116 0.1607 -0.1564 -0.0355 0.0612 6 FE1 3d2- -0.0002 -0.0014 0.0000 0.0018 -0.0145 0.0054 0.0064 -0.0004 -0.0012 7 FE1 3d2- 0.0033 0.0205 -0.0008 -0.0032 0.0856 -0.0274 -0.0600 0.0072 0.0105 8 FE1 3d2- -0.0037 -0.0328 0.0046 -0.0151 0.0308 0.0758 0.3491 0.0237 -0.0606 9 FE1 3d1- 0.0012 -0.0029 0.0000 -0.0028 -0.0245 0.0046 0.0099 -0.0033 -0.0014 10 FE1 3d1- 0.0035 0.0372 -0.0003 0.0128 0.1384 -0.0238 -0.0886 0.0249 0.0150 11 FE1 3d1- -0.0029 -0.0283 -0.0021 0.0082 0.1059 -0.3033 0.4314 0.0548 -0.0891 12 FE1 4f3- 0.0067 0.0003 1.0000 0.0051 0.0024 0.0007 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0059 0.0692 -0.0006 0.4873 -0.8686 0.0222 -0.0280 -0.0014 -0.0004 14 FE1 4f1- 0.0071 0.0736 0.0055 -0.8726 -0.4815 0.0276 -0.0017 -0.0017 -0.0003 15 FE2 2py 0.0002 0.0003 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0488 16 FE2 2py 0.0014 0.0035 0.0002 0.0107 0.0256 0.0211 0.0210 0.7954 -0.0333 17 FE2 2py -0.0014 0.0096 -0.0005 -0.0150 -0.0369 -0.0267 -0.0376 -0.4200 0.0239 18 FE2 2py -0.0077 -0.2644 0.0026 -0.0214 0.0051 -0.1091 0.2734 0.2354 -0.1343 19 FE2 2py -0.0030 -0.0089 0.0039 0.0105 -0.0117 -0.2126 0.0715 0.0603 -0.0400 20 FE2 3d2- 0.0006 -0.0115 -0.0001 -0.0013 -0.0037 0.0035 0.0073 -0.0008 -0.0003 21 FE2 3d2- -0.0017 0.0660 0.0002 0.0098 0.0303 -0.0423 -0.0480 0.0077 0.0057 22 FE2 3d2- -0.0023 0.0268 -0.0039 0.0012 -0.0174 0.2596 0.2294 -0.0560 0.0209 23 FE2 3d1- 0.0011 0.0213 -0.0001 0.0000 0.0070 -0.0068 -0.0072 0.0010 0.0032 24 FE2 3d1- -0.0064 -0.1129 0.0008 -0.0143 -0.0538 0.0699 0.0527 -0.0118 -0.0232 25 FE2 3d1- -0.0041 -0.1069 -0.0018 -0.0049 0.0115 -0.5316 0.0863 0.0913 -0.0626 26 FE2 4f3- -0.8224 -0.0032 0.0082 0.0001 -0.0001 0.0027 0.0007 0.0000 0.0000 27 FE2 4f2- -0.3049 0.8416 -0.0005 0.0231 0.0724 0.0240 0.0007 0.0001 0.0013 28 FE2 4f1- -0.4802 -0.5270 0.0006 -0.0213 -0.0636 -0.0092 0.0111 -0.0002 -0.0018 29 H23 1s -0.0059 -0.0151 0.0004 -0.0094 -0.0094 0.0447 0.0707 -0.0252 -0.0251 30 H23 1s -0.0355 -0.0678 -0.0007 -0.0682 -0.0950 0.0232 0.0264 -0.0571 -0.0533 31 O1 2py -0.0131 0.0001 0.0107 -0.0096 0.0011 0.0066 0.0139 0.0004 -0.0001 32 O1 2py 0.0264 0.0195 -0.0215 0.0229 0.0226 -0.0182 -0.0381 -0.0051 -0.0039 33 O1 2py -0.0131 0.0372 0.0142 -0.0021 0.0427 -0.0914 -0.1593 -0.0238 -0.0178 34 O1 3d2- -0.0055 -0.0123 0.0049 -0.0070 -0.0146 0.0018 0.0027 0.0027 0.0024 35 O1 3d1- -0.0053 -0.0044 -0.0043 0.0047 0.0025 0.0040 -0.0046 0.0042 -0.0040 36 O23 1s 0.0004 -0.2621 0.0021 -0.0146 -0.3302 -0.0669 -0.1181 -0.0004 -0.0044 37 O23 1s 0.0090 -0.4611 0.0041 -0.0135 -0.6101 -0.2146 -0.3783 0.0700 0.0679 38 O23 2px -0.0018 0.0389 0.0178 0.0226 0.0449 -0.0172 -0.0289 0.0144 0.0152 39 O23 2px -0.0046 -0.1582 -0.0344 -0.0648 -0.1988 0.0753 0.1219 -0.0433 -0.0461 40 O23 2px -0.0270 -0.0198 0.0249 -0.0201 -0.0165 0.1846 0.3148 -0.0190 -0.0221 41 O23 2py 0.0167 0.0681 -0.0109 0.0197 0.0800 -0.0167 -0.0223 0.0258 0.0260 42 O23 2py -0.0446 -0.2366 0.0223 -0.0659 -0.2989 0.0942 0.1351 -0.0852 -0.0876 43 O23 2py -0.0138 0.0449 -0.0154 -0.0383 0.0560 0.1393 0.2253 -0.0806 -0.0737 44 O23 2pz 0.0095 -0.0514 -0.0004 -0.0222 0.0404 -0.0198 0.0099 -0.0005 0.0026 45 O23 2pz -0.0183 0.1967 0.0013 0.0510 -0.1822 0.1135 -0.0523 -0.0517 0.0416 46 O23 2pz 0.0150 0.0103 -0.0127 -0.0121 -0.0001 0.1210 -0.0445 -0.1562 0.1604 47 O23 3d2- 0.0015 -0.0404 -0.0045 -0.0072 -0.0588 0.0097 0.0145 -0.0046 -0.0069 48 O23 3d1- 0.0003 0.0624 0.0040 0.0091 -0.0659 0.0044 0.0002 0.0032 -0.0092 49 O23 3d0 0.0020 -0.0272 0.0002 0.0065 -0.0256 0.0153 0.0242 -0.0038 -0.0049 50 O23 3d1+ -0.0028 0.0412 -0.0070 -0.0003 -0.0408 -0.0020 0.0055 -0.0030 -0.0007 51 O23 3d2+ 0.0026 0.0090 -0.0081 -0.0041 0.0171 -0.0036 -0.0051 0.0057 0.0067 52 N12 1s -0.0064 -0.0154 -0.0066 -0.0131 0.0444 0.3321 -1.4651 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0021 0.0077 0.0213 -0.0719 -0.0008 0.0057 54 N12 2px 0.0004 0.0121 -0.0175 0.0015 -0.0232 -0.0548 -0.0037 0.0031 0.0175 55 N12 2py -0.0008 -0.0008 -0.0031 0.0003 0.0171 0.0267 -0.1110 0.0013 0.0093 56 N12 2py 0.0010 0.0217 0.0096 -0.0012 0.0012 0.0164 -0.0398 -0.0082 -0.0042 57 N12 2pz -0.0010 0.0015 -0.0007 -0.0040 0.0117 0.0318 -0.0879 0.0008 0.0078 58 N12 2pz 0.0008 0.0137 0.0040 0.0055 -0.0587 0.0400 -0.0639 -0.0192 0.0277 59 N3 2py 0.0000 -0.0018 0.0028 -0.0018 0.0021 -0.0051 0.0068 0.0013 -0.0003 60 N3 2py 0.0009 0.0008 -0.0090 -0.0015 0.0198 0.0560 -0.0169 -0.0068 -0.0172 61 N45 1s -0.0089 0.0363 -0.0003 -0.0206 -0.0315 -1.4621 -0.3413 -0.0060 -0.0038 62 N45 2px -0.0028 0.0061 -0.0001 -0.0006 0.0016 -0.0747 -0.0120 0.0055 -0.0012 63 N45 2px 0.0126 -0.0191 -0.0002 -0.0023 0.0058 0.0274 -0.0562 0.0167 0.0037 64 N45 2py 0.0026 0.0161 0.0000 -0.0011 0.0001 -0.1101 -0.0238 0.0093 0.0005 65 N45 2py -0.0079 -0.0105 0.0007 0.0015 0.0197 -0.0536 -0.0066 -0.0068 -0.0066 66 N45 2pz 0.0025 -0.0099 -0.0003 0.0020 -0.0014 0.0940 0.0106 -0.0076 -0.0003 67 N45 2pz -0.0054 0.0580 0.0021 0.0018 -0.0070 0.0766 -0.0115 -0.0283 0.0210 68 N6 2py -0.0036 0.0024 0.0000 -0.0001 -0.0014 0.0088 -0.0016 -0.0001 0.0012 69 N6 2py 0.0095 0.0124 -0.0018 0.0029 0.0048 -0.0476 0.0458 -0.0178 -0.0065 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1131 2.3270 0.4611 0.9271 1.8384 3.6709 0.0627 0.0314 0.0629 0.0314 2px 2.0916 2.2009 0.0000 0.0000 1.5426 3.6393 0.6083 0.3508 0.5710 1.1750 2pz 2.2670 2.4467 0.0000 0.0000 1.6531 3.2911 1.2656 1.5788 1.1650 0.5904 3d0 1.9620 1.0440 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1127 1.2536 0.0000 0.0000 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0413 1.1118 0.0000 0.0000 0.0044 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0932 2.1848 0.0000 0.0000 1.9172 3.2588 1.8371 -0.0149 1.7476 -0.0179 3d2- 1.0301 1.1039 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1225 1.2274 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8340 14.9006 0.4611 0.9271 6.9583 13.8739 3.7737 1.9461 3.5464 1.7788 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17328546 0.00000000 -3.63857006 Total nuclear -0.00113384 0.00000000 1.58736983 Total 0.17215162 0.00000000 -2.05120023 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.43151194 0.00000000 1.02369192 -214.54621907 0.00000000 -454.01646175 Total nuclear 184.04612900 0.00000000 -0.00006099 184.03777158 0.00000000 456.88405967 Total -30.38538294 0.00000000 1.02363092 -30.50844749 0.00000000 2.86759792 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84982847 0.00000000 1.53553787 119.67776777 0.00000000 -239.52759624 Total nuclear -136.41478663 0.00000000 -0.00009149 -136.42732275 0.00000000 272.84210938 Total -16.56495816 0.00000000 1.53544638 -16.74955498 0.00000000 33.31451314 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33257026 0.00026335 0.00108464 0.00144966 0.00155181 0.11997612 0.00169050 0.00142791 0.39622485 0.01418487 -0.00446670 0.00031809 0.01476093 -0.01544388 0.46709257 -0.02345855 -0.02232881 0.00411930 -0.00450183 0.00012264 0.46439036 symmetry species 2 -0.26721615 0.06151466 0.38114737 -0.04665005 -0.23403186 -0.24509046 0.20619669 -0.04702609 -0.07616743 0.39700093 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 -0.0017 -0.0033 -0.0017 -0.0035 0.0000 0.0000 0.0001 -0.0001 2px 0.0003 0.0003 0.0000 0.0000 -0.0027 0.0047 -0.0012 0.0007 -0.0001 -0.0012 2pz -0.0005 -0.0008 0.0000 0.0000 0.0081 0.0223 -0.0011 -0.0005 0.0024 -0.0022 3d0 0.0009 0.4221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2172 -0.1895 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.3547 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0000 0.0000 0.0000 -0.0011 -0.0021 0.0008 0.0003 0.0047 0.0002 3d2- -0.1943 0.3042 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 3d1- -0.1091 0.2492 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.1645 1.1426 -0.0017 -0.0033 0.0026 0.0215 -0.0015 0.0005 0.0070 -0.0033 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1133 2.3267 0.4569 0.9245 1.8340 3.6684 0.0627 0.0314 0.0624 0.0305 2px 2.0907 2.2011 0.0000 0.0000 1.5304 3.6423 0.6079 0.3508 0.5647 1.1394 2pz 2.2662 2.4456 0.0000 0.0000 1.6135 3.2742 1.2657 1.5788 1.1551 0.5743 3d0 1.9637 1.6638 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1138 0.7951 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0433 1.1096 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0931 2.1848 0.0000 0.0000 1.9178 3.2521 1.8370 -0.0149 1.7352 -0.0179 3d2- 1.0303 1.1388 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1225 1.1988 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8374 15.0648 0.4569 0.9245 6.9026 13.8507 3.7733 1.9461 3.5173 1.7262 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18111022 0.00000000 -3.67638957 Total nuclear -0.00113384 0.00000000 1.58736983 Total 0.17997638 0.00000000 -2.08901974 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.94651346 0.00000000 1.77610062 -213.96958385 0.00000000 -452.95649354 Total nuclear 184.04612900 0.00000000 -0.00006099 184.03777158 0.00000000 456.88405967 Total -28.90038446 0.00000000 1.77603963 -29.93181227 0.00000000 3.92756613 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.51652524 0.00000000 2.66415093 118.98191965 0.00000000 -239.49844489 Total nuclear -136.41478663 0.00000000 -0.00009149 -136.42732275 0.00000000 272.84210938 Total -15.89826139 0.00000000 2.66405945 -17.44540310 0.00000000 33.34366449 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50011304 -0.00124739 0.00075723 -0.00131682 0.00088654 0.02990441 -0.00130856 0.00060747 -0.41122623 0.13940428 0.00240205 -0.00018521 -0.00670013 0.00903063 -0.03084949 0.01071859 0.03264907 -0.00773672 -0.00153935 -0.00239634 -0.03565320 symmetry species 2 0.43380158 -0.06178386 -0.21663010 0.04699751 0.23450744 0.41144862 -0.20657730 0.04641003 0.07651349 -0.23229638 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0017 0.0016 0.0016 0.0014 0.0001 0.0001 -0.0001 0.0001 2px 0.0004 0.0004 0.0000 0.0000 0.0024 -0.0011 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0084 -0.0009 0.0039 0.0068 -0.0026 0.0016 3d0 0.0025 -0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4799 -0.0933 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4915 -0.2049 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0002 0.0003 0.0000 0.0000 -0.0012 -0.0002 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4819 -0.2652 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4626 -0.2787 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9187 -0.9489 0.0017 0.0016 0.0112 -0.0005 0.0127 0.0060 -0.0078 0.0052 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.26 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.54 0.00 2) Wave function optimization : 11228.58 0.97 - transformation section : 8275.18 0.72 . AO=>MO integral transformation : 3276.13 0.28 . Fock-matrix generation : 3067.30 0.27 - CI optimization : 2828.02 0.24 . construct Hdiag : 2.49 0.00 . construct Hsel : 41.91 0.00 . Davidson diagonalization : 2614.13 0.23 .. sigma vector generation : 2016.64 0.17 .. HCSCE : 1.14 0.00 .. page_in/page_out : 270.30 0.02 . density matrix generation : 167.27 0.01 - orbital optimization : 124.74 0.01 3) Output section : 331.97 0.03 - Create/update the file RELAX : 323.23 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 8.73 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 11561.81 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 24.00 9442.12 27.00 10622.39 15 JOBIPH 1336.76 132.00 12486.83 398.00 13397.77 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 957.09 424.00 9897.75 107.00 2497.78 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 102115.0026141200.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 102741.0026176111.24 553.00 26812.67 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Jan 9 07:24:33 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Jan 9 07:24:33 CET 2003 Input File: yannick.temp_interpret.4615 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 07:24:33 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 06:41:59 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.07559 4 H23 -2.45003 -4.24357 0.07559 5 O1 2.97462 0.00000 0.07559 6 O23 -1.48740 -2.57607 0.07559 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.07559 12 O23 -1.48740 2.57607 0.07559 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.669506 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8621 -4.5294 -3.2920 -3.2875 -2.9705 -2.9701 -1.5535 -1.5299 -0.9763 -0.8965 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0006 -0.0009 0.0196 -0.0006 -0.0314 -0.0299 2 FE1 1s 0.0008 0.7577 -0.0005 0.0000 0.0017 -0.0026 0.0412 -0.0014 -0.0662 -0.0658 3 FE1 1s 0.0005 0.5167 -0.0027 0.0001 -0.0008 0.0019 0.0291 -0.0006 -0.0551 -0.0431 4 FE1 1s 0.0018 0.0259 0.0084 -0.0020 0.0030 -0.0057 -0.0660 0.0001 0.0634 -0.0050 5 FE1 1s -0.0075 -0.0156 0.0353 0.0022 -0.0020 0.0032 0.0162 0.0155 -0.0822 0.0775 6 FE1 1s -0.0001 0.0000 0.0041 0.0000 0.0005 -0.0015 0.0041 0.0007 0.0070 -0.0629 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.0951 -0.0569 -0.0001 -0.0049 0.0000 -0.0023 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6289 -0.3767 -0.0010 -0.0341 -0.0003 -0.0162 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3408 -0.2034 -0.0003 -0.0123 -0.0007 -0.0085 10 FE1 2px -0.0025 0.0002 -0.0005 -0.0038 -0.0053 -0.0033 0.0007 0.0220 0.0005 0.0131 11 FE1 2px 0.0007 0.0002 0.0002 -0.0006 0.0001 -0.0002 0.0012 -0.0073 -0.0010 0.0058 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0564 -0.0943 -0.0053 0.0001 0.0075 0.0027 13 FE1 2pz -0.0001 -0.0012 -0.0046 0.0001 0.3734 -0.6246 -0.0368 0.0010 0.0527 0.0190 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.2066 -0.3444 -0.0153 0.0006 0.0230 -0.0030 15 FE1 2pz -0.0001 -0.0051 -0.0131 0.0012 0.0013 -0.0019 0.0146 -0.0004 -0.0105 0.1315 16 FE1 2pz 0.0010 0.0033 -0.0105 -0.0002 -0.0009 0.0025 -0.0079 -0.0034 0.0192 0.0850 17 FE1 3d0 -0.0011 -0.0061 0.0001 0.0000 -0.0013 0.0016 -0.0074 0.0037 0.1338 0.0026 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0001 -0.0019 0.0015 0.0551 -0.0089 19 FE1 3d0 0.0015 0.0025 -0.0014 -0.0007 0.0037 -0.0059 0.0001 -0.0031 0.0209 -0.1488 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0139 -0.0083 -0.0131 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0002 -0.0001 -0.0111 -0.0032 -0.0059 22 FE1 3d1+ 0.0037 0.0000 -0.0002 0.0008 0.0000 -0.0002 -0.0006 -0.0050 0.0009 -0.0083 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0001 0.0002 0.0106 0.0005 0.0054 24 FE1 3d2+ -0.0008 0.0000 0.0001 -0.0001 0.0004 0.0000 0.0006 0.0081 -0.0004 0.0026 25 FE1 3d2+ 0.0031 -0.0001 -0.0007 -0.0025 -0.0007 0.0000 -0.0006 -0.0020 -0.0005 -0.0115 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0018 -0.0020 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0036 0.0029 0.0001 0.0006 -0.0001 0.0004 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0000 -0.0002 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0003 0.0007 30 FE2 1s 0.4361 -0.0005 0.0019 0.0000 0.0003 -0.0005 0.0207 -0.0005 -0.0502 0.0488 31 FE2 1s 0.7790 -0.0011 0.0031 0.0000 0.0001 -0.0002 0.0449 -0.0008 -0.1099 0.1024 32 FE2 1s 0.5028 -0.0003 0.0047 -0.0003 0.0023 -0.0036 0.0322 -0.0006 -0.0886 0.1061 33 FE2 1s 0.0092 -0.0017 -0.0090 0.0009 -0.0065 0.0101 -0.1031 0.0025 0.1975 -0.0861 34 FE2 1s 0.0028 0.0078 -0.0378 -0.0012 0.0021 -0.0028 0.0018 -0.0158 0.0168 -0.0564 35 FE2 1s 0.0009 0.0005 -0.0039 -0.0002 -0.0002 0.0007 -0.0017 -0.0009 0.0076 0.0364 36 FE2 2px -0.0001 0.0000 -0.0013 -0.1127 0.0001 0.0001 -0.0001 -0.0042 0.0001 -0.0025 37 FE2 2px -0.0004 0.0000 -0.0086 -0.7494 0.0007 0.0004 -0.0010 -0.0296 0.0005 -0.0176 38 FE2 2px 0.0005 0.0000 -0.0044 -0.3820 0.0005 0.0003 0.0000 -0.0087 -0.0004 -0.0072 39 FE2 2px 0.0019 -0.0001 0.0009 0.0026 -0.0001 -0.0002 0.0002 0.0253 0.0005 0.0211 40 FE2 2px -0.0049 0.0001 -0.0011 0.0012 -0.0002 -0.0002 -0.0009 0.0136 0.0039 0.0222 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0013 0.0006 -0.0010 0.0049 -0.0001 -0.0068 -0.0076 42 FE2 2pz -0.0023 0.0003 0.7476 -0.0086 0.0042 -0.0069 0.0343 -0.0010 -0.0489 -0.0546 43 FE2 2pz -0.0022 0.0000 0.3846 -0.0043 0.0021 -0.0034 0.0104 -0.0002 -0.0066 -0.0523 44 FE2 2pz 0.0002 -0.0027 -0.0157 0.0008 -0.0053 0.0084 -0.0414 -0.0002 0.0235 0.2652 45 FE2 2pz 0.0007 0.0020 -0.0112 -0.0004 0.0008 -0.0012 -0.0010 -0.0029 -0.0262 0.1458 46 FE2 3d0 0.0016 0.0007 -0.0005 0.0000 0.0001 0.0000 -0.0021 0.0006 0.0285 0.0196 47 FE2 3d0 0.0017 -0.0002 -0.0026 -0.0001 -0.0025 0.0039 -0.0035 -0.0001 0.0195 0.0117 48 FE2 3d0 -0.0072 -0.0018 -0.0031 0.0041 -0.0017 0.0025 0.0030 0.0043 -0.0214 0.1437 49 FE2 3d1+ 0.0075 -0.0001 0.0009 0.0028 0.0000 0.0000 0.0024 0.0073 -0.0038 0.0140 50 FE2 3d1+ 0.0044 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0018 0.0065 -0.0025 0.0019 51 FE2 3d1+ 0.0062 -0.0002 0.0003 0.0028 0.0004 0.0003 0.0000 -0.0135 -0.0026 -0.0095 52 FE2 3d2+ 0.0071 -0.0001 0.0007 0.0009 0.0003 0.0002 0.0019 0.0036 -0.0044 0.0008 53 FE2 3d2+ 0.0040 -0.0001 0.0003 0.0005 0.0000 0.0000 0.0014 0.0029 -0.0026 -0.0009 54 FE2 3d2+ 0.0015 0.0001 0.0004 0.0013 -0.0005 -0.0003 0.0010 0.0010 0.0021 -0.0121 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 -0.0001 0.0001 0.0007 -0.0001 -0.0001 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0029 0.0000 0.0000 0.0001 0.0007 0.0000 0.0003 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0010 0.0002 0.0000 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0005 0.0001 59 H1 1s -0.0017 0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0598 0.1019 -0.1165 -0.0830 60 H1 1s -0.0025 -0.0008 0.0010 0.0011 0.0005 0.0001 -0.0002 0.0159 -0.0426 -0.0412 61 H23 1s 0.0021 0.0001 0.0001 -0.0002 -0.0002 0.0002 -0.1257 -0.0955 -0.2408 -0.0058 62 H23 1s 0.0026 -0.0018 0.0023 -0.0011 0.0002 -0.0008 -0.0028 -0.0154 -0.0903 -0.0428 63 O1 1s -0.0023 -0.0006 -0.0016 0.0019 0.0046 -0.0008 0.2390 -0.3647 -0.0031 -0.0328 64 O1 1s 0.0012 -0.0007 0.0039 -0.0038 -0.0044 -0.0005 -0.2788 0.4362 0.0086 0.0570 65 O1 2px -0.0052 -0.0004 -0.0024 0.0019 0.0040 -0.0007 -0.0124 0.0452 -0.2508 -0.1836 66 O1 2px -0.0043 0.0006 -0.0033 0.0003 0.0026 -0.0012 -0.0047 0.0181 -0.2014 -0.1464 67 O1 2px 0.0013 0.0019 -0.0003 -0.0007 0.0000 0.0010 -0.0201 0.0123 -0.0145 -0.0214 68 O1 2pz -0.0106 0.0007 -0.0027 0.0014 -0.0038 -0.0001 -0.0005 0.0236 -0.0161 0.1363 69 O1 2pz -0.0075 -0.0002 -0.0027 0.0022 -0.0033 -0.0003 -0.0009 0.0159 -0.0093 0.1113 70 O1 2pz -0.0019 0.0016 -0.0040 0.0013 0.0021 -0.0023 -0.0007 0.0104 0.0365 -0.1441 71 O1 3d0 0.0002 0.0001 -0.0002 -0.0004 -0.0002 -0.0005 0.0028 -0.0048 0.0054 0.0031 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0012 0.0016 -0.0002 -0.0003 0.0006 0.0022 -0.0011 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0009 0.0004 -0.0096 0.0148 -0.0065 -0.0045 74 O23 1s 0.0011 -0.0013 -0.0026 -0.0017 0.0002 -0.0071 0.5114 0.3414 -0.0073 -0.0221 75 O23 1s -0.0002 -0.0011 0.0071 0.0041 0.0022 0.0052 -0.5988 -0.4089 0.0226 0.0141 76 O23 2px -0.0013 0.0006 0.0016 0.0004 -0.0009 0.0026 0.0108 0.0253 0.2583 0.0538 77 O23 2px -0.0001 -0.0005 0.0027 -0.0017 -0.0018 0.0012 0.0021 0.0081 0.2070 0.0289 78 O23 2px 0.0060 -0.0020 0.0007 -0.0029 0.0014 -0.0002 0.0173 -0.0016 0.0160 -0.0447 79 O23 2py -0.0039 0.0011 0.0028 0.0020 0.0003 0.0057 0.0191 0.0337 0.4462 -0.0002 80 O23 2py -0.0015 -0.0007 0.0043 0.0007 0.0008 0.0040 0.0046 0.0138 0.3591 -0.0142 81 O23 2py -0.0015 -0.0035 0.0018 -0.0002 0.0009 -0.0014 0.0348 0.0136 0.0225 -0.0154 82 O23 2pz 0.0071 0.0008 -0.0018 -0.0013 0.0008 0.0049 0.0073 -0.0177 -0.0517 0.2277 83 O23 2pz 0.0055 -0.0007 -0.0029 -0.0028 0.0012 0.0040 0.0061 -0.0101 -0.0337 0.1937 84 O23 2pz 0.0116 0.0028 -0.0091 -0.0043 0.0022 -0.0050 0.0002 -0.0241 0.0664 -0.3448 85 O23 3d2- 0.0004 0.0003 0.0011 0.0000 -0.0007 0.0012 -0.0177 -0.0118 -0.0114 0.0011 86 O23 3d1- -0.0007 0.0006 -0.0016 -0.0013 0.0005 0.0020 0.0008 0.0006 -0.0036 0.0046 87 O23 3d0 0.0000 0.0002 -0.0005 0.0004 0.0008 -0.0004 0.0058 0.0044 0.0111 -0.0024 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0005 0.0008 0.0001 0.0001 -0.0022 0.0027 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0005 -0.0012 0.0102 0.0075 0.0070 0.0001 90 N12 1s 0.0002 0.0015 0.0001 -0.0001 -0.0002 -0.0019 -0.0017 -0.0005 0.0063 0.0180 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 -0.0001 0.0014 0.0026 0.0013 -0.0143 -0.0448 92 N12 2px -0.0010 -0.0005 -0.0008 0.0004 0.0013 0.0018 0.0024 -0.0052 -0.0074 -0.0596 93 N12 2py -0.0006 0.0002 -0.0001 0.0000 0.0001 0.0027 0.0046 0.0007 -0.0247 -0.0784 94 N12 2py 0.0008 -0.0006 -0.0020 -0.0009 0.0003 0.0015 0.0034 0.0012 -0.0105 -0.0986 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0002 0.0020 0.0041 0.0006 -0.0183 -0.0655 96 N12 2pz -0.0012 -0.0012 0.0008 -0.0003 -0.0012 0.0043 0.0021 0.0023 -0.0208 -0.0597 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 0.0001 -0.0010 0.0003 0.0024 0.0076 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0002 -0.0017 0.0006 0.0074 0.0215 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0009 0.0011 -0.0004 0.0000 -0.0027 0.0265 100 N3 2pz 0.0005 0.0001 0.0001 0.0000 -0.0016 0.0001 0.0032 -0.0009 -0.0110 -0.0401 101 N3 2pz 0.0012 -0.0015 0.0004 0.0003 -0.0039 0.0007 0.0036 -0.0016 -0.0134 -0.0416 102 N45 1s -0.0002 0.0000 -0.0021 -0.0013 -0.0002 0.0002 -0.0027 0.0041 0.0242 -0.0764 103 N45 2px 0.0043 -0.0001 0.0015 0.0009 0.0001 0.0000 0.0046 -0.0105 -0.0570 0.1885 104 N45 2px 0.0041 -0.0003 0.0033 0.0024 0.0005 0.0007 0.0049 -0.0244 -0.0495 0.1563 105 N45 2py 0.0074 -0.0001 0.0028 0.0018 0.0002 0.0001 0.0080 -0.0194 -0.0986 0.3244 106 N45 2py 0.0029 -0.0002 0.0043 0.0028 -0.0005 0.0004 0.0081 -0.0137 -0.0758 0.2701 107 N45 2pz -0.0060 0.0001 -0.0022 -0.0016 -0.0002 -0.0001 -0.0072 0.0160 0.0808 -0.2617 108 N45 2pz -0.0082 0.0003 -0.0033 0.0001 -0.0002 -0.0003 0.0033 0.0184 0.0775 -0.2971 109 N6 1s 0.0025 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0044 0.0105 -0.0473 110 N6 2px 0.0085 -0.0002 -0.0001 0.0022 0.0002 0.0003 -0.0011 -0.0232 0.0490 -0.2339 111 N6 2px 0.0109 -0.0001 -0.0004 0.0021 0.0004 -0.0001 -0.0008 -0.0283 0.0375 -0.2147 112 N6 2pz 0.0060 -0.0001 0.0000 0.0016 0.0001 0.0002 -0.0011 -0.0167 0.0347 -0.1637 113 N6 2pz 0.0064 -0.0001 -0.0004 0.0027 0.0002 0.0001 0.0029 -0.0185 0.0326 -0.1805 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8884 -0.8144 -0.8052 -0.7727 -0.7581 -0.7262 -0.7141 -0.8919 -0.8125 -1.2196 1 FE1 1s -0.0096 -0.0429 0.0023 0.0024 0.0134 -0.0045 0.0040 -0.0003 -0.0010 -0.0013 2 FE1 1s -0.0210 -0.0817 0.0049 0.0041 0.0235 -0.0087 0.0058 -0.0006 -0.0020 -0.0021 3 FE1 1s -0.0146 -0.1101 0.0038 0.0093 0.0467 -0.0200 0.0118 -0.0008 -0.0027 -0.0067 4 FE1 1s -0.0005 0.0632 0.0152 0.0238 0.0565 0.1851 0.1021 0.0051 0.0041 0.0212 5 FE1 1s -0.0270 -0.1234 -0.1235 -0.1058 -0.2825 -0.3881 -0.2008 -0.0195 0.0448 0.0316 6 FE1 1s -0.0228 0.0031 -0.0055 -0.0026 0.0308 0.0042 0.0657 -0.0027 -0.0002 0.0053 7 FE1 2px 0.0074 -0.0012 -0.0058 0.0057 -0.0004 0.0042 -0.0038 0.0004 -0.0022 0.0006 8 FE1 2px 0.0526 -0.0085 -0.0409 0.0404 -0.0030 0.0297 -0.0268 0.0025 -0.0156 0.0040 9 FE1 2px 0.0242 -0.0072 -0.0139 0.0251 0.0063 0.0292 -0.0325 0.0027 -0.0049 0.0017 10 FE1 2px -0.0419 0.0104 0.0410 -0.0016 0.0058 -0.0152 0.0037 -0.0124 0.0841 -0.0038 11 FE1 2px 0.0159 0.0363 0.0375 -0.1062 -0.0404 -0.1277 0.1488 -0.0038 -0.0502 -0.0016 12 FE1 2pz 0.0008 -0.0031 0.0003 0.0023 0.0073 0.0029 0.0044 -0.0001 0.0002 -0.0001 13 FE1 2pz 0.0057 -0.0223 0.0019 0.0166 0.0514 0.0208 0.0312 -0.0005 0.0016 -0.0008 14 FE1 2pz -0.0021 -0.0325 0.0027 0.0167 0.0565 0.0257 0.0393 -0.0003 0.0016 0.0012 15 FE1 2pz 0.0463 0.0502 -0.0114 -0.0596 -0.2100 -0.1824 -0.1921 0.0027 -0.0111 -0.0272 16 FE1 2pz 0.0410 0.1153 0.0198 0.0024 -0.0988 0.0272 -0.1285 0.0086 -0.0076 -0.0159 17 FE1 3d0 -0.0335 -0.2377 0.0518 -0.1370 -0.5158 0.5121 0.2381 -0.0253 0.0423 0.0380 18 FE1 3d0 -0.0166 -0.0912 0.0194 -0.0552 -0.2028 0.2104 0.1058 -0.0099 0.0161 0.0220 19 FE1 3d0 -0.0394 0.0524 0.0295 0.0587 0.0830 0.2108 0.0677 0.0048 0.0040 0.0048 20 FE1 3d1+ 0.0485 0.0189 -0.0320 0.0024 0.0254 -0.0643 0.0159 -0.3085 0.1481 0.0172 21 FE1 3d1+ 0.0242 0.0124 -0.0188 -0.0120 0.0011 -0.0518 0.0381 -0.1025 0.0375 0.0083 22 FE1 3d1+ 0.0321 -0.0021 0.0165 -0.1391 -0.0204 -0.1336 0.1820 -0.0082 -0.1222 -0.0017 23 FE1 3d2+ -0.0220 -0.0011 0.0404 0.0364 -0.0066 0.0090 -0.0169 -0.8086 -0.2023 0.0035 24 FE1 3d2+ -0.0103 -0.0022 0.0236 0.0390 -0.0041 0.0181 -0.0260 -0.2496 -0.0474 0.0017 25 FE1 3d2+ 0.0104 -0.0199 0.0745 -0.0189 0.0405 0.0267 -0.0280 0.0160 -0.0532 -0.0060 26 FE1 4f0 0.0002 0.0010 -0.0001 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0014 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0009 0.0000 28 FE1 4f2+ 0.0011 0.0002 -0.0015 -0.0011 0.0002 0.0008 -0.0011 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0006 0.0000 0.0003 0.0009 0.0008 0.0010 -0.0002 0.0001 0.0002 30 FE2 1s 0.0152 0.0029 0.0007 0.0015 0.0043 0.0109 0.0100 -0.0031 0.0163 0.0020 31 FE2 1s 0.0315 0.0127 0.0005 0.0031 0.0076 0.0232 0.0205 -0.0060 0.0308 0.0039 32 FE2 1s 0.0336 -0.0157 0.0061 0.0039 0.0161 0.0269 0.0277 -0.0039 0.0197 0.0047 33 FE2 1s -0.0315 -0.1394 -0.0227 -0.0461 -0.1053 -0.2037 -0.1498 0.0003 -0.0088 -0.0292 34 FE2 1s 0.0362 0.1837 0.1256 0.1143 0.2642 0.3998 0.1817 0.0190 -0.0408 -0.0316 35 FE2 1s 0.0146 0.0261 0.0032 -0.0069 -0.0422 -0.0112 -0.0643 0.0025 -0.0031 -0.0045 36 FE2 2px 0.0073 0.0006 0.0113 -0.0016 0.0006 0.0000 -0.0004 0.0003 0.0025 0.0004 37 FE2 2px 0.0527 0.0047 0.0817 -0.0119 0.0045 -0.0003 -0.0030 0.0019 0.0182 0.0031 38 FE2 2px 0.0255 0.0023 0.0402 -0.0081 0.0053 0.0063 -0.0066 0.0048 -0.0176 -0.0013 39 FE2 2px -0.0540 -0.0105 -0.1395 -0.0167 -0.0170 -0.0288 0.0416 -0.0090 -0.0784 -0.0027 40 FE2 2px -0.0969 -0.0112 -0.1561 0.0844 -0.0250 -0.0019 -0.0094 -0.0247 0.1665 0.0008 41 FE2 2pz -0.0023 0.0083 -0.0004 0.0008 0.0016 0.0027 0.0022 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0167 0.0602 -0.0025 0.0057 0.0117 0.0193 0.0161 -0.0006 0.0046 -0.0023 43 FE2 2pz -0.0169 0.0385 -0.0023 0.0041 0.0088 0.0187 0.0172 -0.0006 0.0019 0.0036 44 FE2 2pz 0.0920 -0.1699 0.0101 -0.0407 -0.1174 -0.1660 -0.1420 0.0038 -0.0133 -0.0305 45 FE2 2pz 0.0546 -0.0371 0.0242 -0.0027 0.0119 0.0228 -0.0295 0.0034 -0.0081 -0.0091 46 FE2 3d0 0.0036 0.0216 0.0023 0.0037 0.0072 0.0498 0.0403 0.0033 -0.0028 -0.5093 47 FE2 3d0 0.0048 0.0171 0.0012 0.0000 -0.0056 0.0151 0.0067 0.0010 -0.0009 -0.1291 48 FE2 3d0 0.0369 0.0132 -0.0295 -0.0144 -0.1367 -0.0986 -0.0437 -0.0016 0.0251 0.0038 49 FE2 3d1+ -0.0218 0.0039 0.0043 -0.0235 0.0119 0.0182 -0.0080 0.0065 0.0773 0.4515 50 FE2 3d1+ 0.0046 0.0049 0.0299 -0.0286 0.0112 0.0139 -0.0078 0.0122 -0.0697 0.1068 51 FE2 3d1+ 0.0693 -0.0032 0.1089 -0.1151 0.0140 -0.0359 0.0449 0.0184 -0.2045 -0.0190 52 FE2 3d2+ 0.0160 0.0009 -0.0058 0.0469 -0.0209 -0.0124 0.0257 -0.0099 0.0597 -0.5948 53 FE2 3d2+ 0.0223 0.0016 0.0170 0.0218 -0.0118 -0.0085 0.0193 0.0068 -0.0483 -0.1397 54 FE2 3d2+ 0.0012 0.0156 -0.0026 0.0682 0.0084 0.0773 -0.0753 0.0159 -0.0514 0.0137 55 FE2 4f0 0.0003 0.0012 0.0006 -0.0001 -0.0001 0.0020 0.0013 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0008 -0.0006 0.0009 0.0002 -0.0011 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0000 -0.0002 -0.0004 -0.0012 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.1511 -0.0045 -0.0257 -0.0444 -0.0190 0.0342 -0.0070 -0.0104 0.0558 -0.0006 60 H1 1s 0.0281 0.0327 -0.0615 -0.0414 -0.0397 -0.0296 0.0530 -0.0180 0.0661 0.0006 61 H23 1s -0.1807 0.0086 0.0293 0.0187 -0.0703 0.0213 0.0246 0.0088 -0.0508 -0.0146 62 H23 1s -0.0572 0.0593 0.0563 0.0248 -0.0440 0.0616 -0.0650 0.0175 -0.0626 -0.0037 63 O1 1s 0.0404 0.0077 -0.0323 -0.0307 -0.0168 0.0011 -0.0013 -0.0195 0.0479 -0.0001 64 O1 1s -0.0936 0.0037 0.0196 0.0593 0.0092 -0.0662 0.0562 0.0282 -0.0236 0.0076 65 O1 2px 0.3217 0.0002 -0.0665 -0.0938 -0.0382 0.0546 -0.0131 -0.0317 0.1407 -0.0016 66 O1 2px 0.2848 -0.0193 -0.0303 -0.0708 -0.0229 0.0780 -0.0244 -0.0256 0.0992 -0.0029 67 O1 2px 0.0940 -0.0390 0.0566 0.0133 0.0161 0.0808 -0.0699 0.0089 -0.0356 0.0008 68 O1 2pz -0.0561 0.2025 0.3293 -0.0243 0.1244 0.1346 0.1016 -0.0250 0.3354 0.0048 69 O1 2pz -0.0380 0.1628 0.2842 -0.0421 0.1000 0.0997 0.0908 -0.0110 0.2612 0.0028 70 O1 2pz -0.1138 0.0603 -0.0158 0.1709 0.1804 0.2756 0.0507 -0.0063 0.1485 0.0081 71 O1 3d0 -0.0081 -0.0002 -0.0013 0.0034 0.0003 -0.0043 -0.0001 -0.0004 -0.0049 -0.0002 72 O1 3d1+ -0.0041 -0.0018 -0.0018 0.0030 0.0007 0.0015 -0.0010 0.0005 0.0025 0.0004 73 O1 3d2+ 0.0095 -0.0013 -0.0018 -0.0023 -0.0022 0.0024 0.0007 -0.0007 0.0031 0.0000 74 O23 1s -0.0576 0.0232 0.0293 0.0149 -0.0399 0.0031 -0.0262 0.0184 -0.0400 -0.0077 75 O23 1s 0.1171 -0.0107 -0.0194 -0.0215 0.1014 0.0262 -0.0413 -0.0275 0.0119 0.0094 76 O23 2px 0.0576 -0.0181 -0.2000 -0.5818 0.3024 0.1771 -0.2298 -0.0855 0.0445 -0.0635 77 O23 2px 0.0640 0.0025 -0.1487 -0.4784 0.2564 0.1557 -0.2173 -0.0842 0.0191 -0.0575 78 O23 2px 0.0880 0.0058 0.1040 -0.0469 0.1091 0.1753 -0.2340 0.0215 -0.1338 -0.0023 79 O23 2py 0.4167 -0.0301 0.0349 0.2848 -0.0185 -0.1408 0.1045 0.0158 0.1212 0.0687 80 O23 2py 0.3494 0.0069 0.0389 0.2320 -0.0239 -0.1289 0.0532 0.0208 0.0817 0.0694 81 O23 2py 0.0522 0.0380 -0.0048 0.0205 -0.0161 -0.0744 0.0445 -0.0049 0.0222 0.0092 82 O23 2pz 0.1597 0.3531 -0.3371 0.1321 0.1470 0.3253 0.3204 0.0086 -0.2722 0.0628 83 O23 2pz 0.1234 0.2739 -0.2929 0.1252 0.1144 0.2775 0.2436 -0.0049 -0.2090 0.0570 84 O23 2pz -0.0008 0.1194 0.1311 0.0051 0.3739 0.3214 0.4467 0.0134 -0.1786 -0.0045 85 O23 3d2- -0.0101 -0.0014 0.0023 0.0019 -0.0049 0.0019 0.0035 0.0017 -0.0027 -0.0004 86 O23 3d1- -0.0023 0.0023 -0.0026 0.0009 -0.0007 0.0010 -0.0042 -0.0009 0.0028 -0.0003 87 O23 3d0 0.0084 -0.0013 0.0010 -0.0021 0.0041 -0.0043 -0.0050 0.0007 0.0039 0.0005 88 O23 3d1+ 0.0004 0.0015 0.0004 0.0033 -0.0016 -0.0014 0.0013 0.0023 0.0008 -0.0002 89 O23 3d2+ 0.0035 0.0007 -0.0007 0.0015 0.0017 -0.0026 -0.0001 0.0020 0.0009 0.0011 90 N12 1s 0.0073 0.0703 -0.0062 -0.0520 -0.0798 -0.0660 0.0037 -0.0009 -0.0080 -0.0008 91 N12 2px -0.0179 -0.1635 0.0197 0.1278 0.1949 0.1566 -0.0130 -0.0037 0.0221 0.0020 92 N12 2px -0.0145 -0.1549 -0.0026 0.1993 0.2003 0.2530 -0.0999 0.0175 0.0551 0.0024 93 N12 2py -0.0281 -0.2855 0.0254 0.2243 0.3389 0.2794 -0.0278 0.0147 0.0335 0.0032 94 N12 2py -0.0305 -0.2525 0.0519 0.2121 0.3216 0.3023 -0.0213 0.0142 0.0279 0.0005 95 N12 2pz -0.0233 -0.2382 0.0232 0.1816 0.2591 0.2368 -0.0194 0.0036 0.0274 0.0040 96 N12 2pz -0.0294 -0.2832 0.0187 0.2143 0.3494 0.2578 0.0059 0.0113 0.0569 0.0075 97 N3 1s 0.0027 0.0258 -0.0003 0.0284 -0.0226 0.0328 -0.0825 0.0021 0.0069 -0.0020 98 N3 2px 0.0077 0.0668 0.0001 0.0730 -0.0684 0.0939 -0.2189 0.0092 0.0173 -0.0048 99 N3 2px 0.0110 0.0265 0.0013 0.0971 -0.0326 0.1021 -0.2395 0.0153 0.0295 -0.0043 100 N3 2pz -0.0159 -0.1288 0.0001 -0.1554 0.1150 -0.1792 0.4398 -0.0162 -0.0390 0.0100 101 N3 2pz -0.0098 -0.1608 0.0053 -0.1885 0.1550 -0.2281 0.5467 -0.0287 -0.0767 0.0111 102 N45 1s -0.0513 0.0485 -0.0494 0.0216 -0.0008 0.0125 0.0211 -0.0081 0.0514 0.0034 103 N45 2px 0.1281 -0.1185 0.1183 -0.0501 -0.0026 -0.0321 -0.0525 0.0205 -0.1317 -0.0110 104 N45 2px 0.1736 -0.0939 0.2225 -0.1145 -0.0009 -0.0440 -0.0424 0.0310 -0.2114 -0.0106 105 N45 2py 0.2240 -0.2036 0.2236 -0.0954 -0.0003 -0.0532 -0.0958 0.0368 -0.2266 -0.0098 106 N45 2py 0.1894 -0.1499 0.1725 -0.0584 -0.0284 -0.0412 -0.1018 0.0339 -0.2019 -0.0091 107 N45 2pz -0.1841 0.1597 -0.1842 0.0735 0.0002 0.0395 0.0724 -0.0309 0.1866 0.0155 108 N45 2pz -0.2052 0.2419 -0.1985 0.1255 -0.0038 0.0895 0.1241 -0.0326 0.2307 0.0146 109 N6 1s 0.0134 0.0294 0.0466 -0.0147 0.0105 0.0171 0.0028 0.0084 -0.0542 -0.0005 110 N6 2px 0.0694 0.1442 0.2369 -0.0708 0.0552 0.0875 0.0126 0.0432 -0.2718 -0.0026 111 N6 2px 0.0993 0.1228 0.2742 -0.0753 0.0745 0.1005 0.0056 0.0489 -0.3108 -0.0043 112 N6 2pz 0.0518 0.0982 0.1724 -0.0486 0.0373 0.0584 0.0067 0.0317 -0.1930 -0.0017 113 N6 2pz 0.0577 0.1306 0.1828 -0.0670 0.0422 0.0708 0.0382 0.0340 -0.2210 -0.0044 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8435 -1.2128 -1.1725 -0.2006 -0.1740 -0.1629 -0.1418 -0.1312 -0.1049 -0.0903 1 FE1 1s -0.0020 -0.0019 0.0005 0.0060 -0.0173 -0.0008 0.0002 0.0002 0.0022 -0.0231 2 FE1 1s -0.0053 -0.0030 0.0009 0.0168 -0.0367 -0.0008 0.0040 0.0002 0.0065 -0.0514 3 FE1 1s -0.0011 -0.0109 0.0016 -0.0021 -0.0409 -0.0058 -0.0128 0.0015 -0.0025 -0.0484 4 FE1 1s -0.0039 0.0386 -0.0121 -0.0247 0.3684 0.0522 0.1037 -0.0679 0.0781 0.6632 5 FE1 1s 0.0452 0.0067 0.0389 -1.8617 -1.9489 -0.3881 0.4218 0.2766 -3.2302 -0.4872 6 FE1 1s 0.0085 0.0051 0.0012 -0.0849 0.6053 0.0183 -0.9051 -0.1056 -3.3371 -2.2047 7 FE1 2px 0.0013 -0.0003 0.0003 0.0001 0.0000 0.0017 -0.0002 -0.0020 0.0004 0.0007 8 FE1 2px 0.0096 -0.0024 0.0023 0.0006 0.0001 0.0123 -0.0011 -0.0145 0.0030 0.0050 9 FE1 2px -0.0062 -0.0006 0.0003 0.0011 0.0039 -0.0106 -0.0020 0.0007 0.0030 0.0079 10 FE1 2px -0.0085 -0.0011 0.0165 -0.0074 -0.0393 0.2794 -0.0003 -0.0822 -0.0037 -0.0867 11 FE1 2px 0.0305 -0.0035 0.0013 -0.0424 -0.0105 0.1956 -0.3117 2.2021 0.0072 -0.0754 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0005 -0.0002 0.0033 0.0003 -0.0027 0.0003 13 FE1 2pz -0.0031 -0.0022 0.0000 -0.0082 -0.0038 -0.0014 0.0236 0.0021 -0.0196 0.0021 14 FE1 2pz -0.0003 0.0018 -0.0002 -0.0102 0.0168 0.0020 -0.0108 -0.0023 0.0000 0.0254 15 FE1 2pz 0.0125 -0.0429 0.0072 0.0359 -0.1963 -0.0318 0.1915 0.0671 -0.1225 -0.3400 16 FE1 2pz -0.0174 -0.0137 -0.0067 0.6178 0.7786 0.1666 -1.2116 -0.2254 2.4448 1.4348 17 FE1 3d0 -0.0565 0.0548 -0.0091 -0.0004 -0.0211 -0.0037 0.0234 0.0036 -0.0180 -0.0294 18 FE1 3d0 -0.0158 0.0308 -0.0040 0.0140 -0.0032 -0.0042 0.0112 0.0017 0.0087 -0.0157 19 FE1 3d0 -0.0289 0.0172 -0.0096 0.1164 0.1473 0.0623 0.0526 -0.0283 -0.0228 0.0762 20 FE1 3d1+ -0.8093 -0.0237 0.0122 -0.0004 0.0027 -0.0093 -0.0074 -0.0195 0.0066 0.0053 21 FE1 3d1+ -0.2593 -0.0098 0.0046 -0.0003 0.0020 -0.0175 -0.0059 0.0040 0.0038 0.0033 22 FE1 3d1+ 0.0767 0.0040 -0.0185 0.0067 0.0289 -0.0516 0.1022 -0.3686 -0.0330 0.0932 23 FE1 3d2+ 0.2927 -0.0030 0.0093 -0.0005 -0.0025 0.0157 0.0058 -0.0014 -0.0048 -0.0019 24 FE1 3d2+ 0.0861 -0.0017 0.0050 -0.0013 -0.0060 0.0061 -0.0001 -0.0104 -0.0010 -0.0128 25 FE1 3d2+ -0.0576 0.0046 -0.0205 0.0042 0.0486 0.0848 0.0128 0.2026 -0.0147 0.1647 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0042 0.0012 -0.0087 0.0185 -0.0152 0.0002 -0.0124 0.0011 0.0189 -0.0359 31 FE2 1s 0.0081 0.0016 -0.0170 0.0458 -0.0343 0.0000 -0.0242 0.0029 0.0432 -0.0848 32 FE2 1s 0.0046 0.0071 -0.0114 0.0258 -0.0340 0.0026 -0.0426 0.0010 0.0427 -0.0695 33 FE2 1s 0.0093 -0.0487 0.0238 -0.2821 0.1852 0.0053 0.1573 -0.0239 -0.3326 0.5179 34 FE2 1s -0.0511 -0.0056 -0.0399 1.5666 1.5488 0.4009 -1.2424 -0.3158 2.5173 2.7039 35 FE2 1s -0.0058 -0.0038 -0.0018 -0.4810 0.2200 0.0197 1.2018 0.1115 3.8502 0.6047 36 FE2 2px 0.0008 -0.0003 0.0012 -0.0002 -0.0005 0.0038 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0056 -0.0023 0.0088 -0.0012 -0.0037 0.0282 -0.0014 0.0001 -0.0026 -0.0002 38 FE2 2px -0.0055 0.0005 -0.0043 -0.0019 -0.0014 -0.0035 -0.0046 0.0119 -0.0009 0.0003 39 FE2 2px 0.0131 0.0087 -0.0115 0.0368 0.0261 0.1137 0.0914 -0.2335 0.0191 -0.0335 40 FE2 2px 0.0368 -0.0047 0.0169 -0.0476 -0.0001 -1.7401 0.0102 -1.2814 0.0057 0.0678 41 FE2 2pz 0.0003 -0.0005 -0.0002 -0.0021 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0005 42 FE2 2pz 0.0018 -0.0037 -0.0016 -0.0157 -0.0164 -0.0017 -0.0080 -0.0023 -0.0050 -0.0038 43 FE2 2pz 0.0006 0.0051 -0.0008 0.0324 0.0003 -0.0024 0.0135 0.0007 0.0201 -0.0290 44 FE2 2pz 0.0053 -0.0458 0.0054 -0.3573 -0.0940 0.0360 -0.2751 0.0019 -0.1595 0.2512 45 FE2 2pz -0.0086 -0.0047 -0.0084 1.3656 1.3240 0.0560 0.7788 0.0226 1.8052 0.7581 46 FE2 3d0 0.0055 -0.7342 0.0161 0.0202 0.0175 -0.0011 0.0188 0.0005 0.0207 0.0072 47 FE2 3d0 0.0015 -0.2022 0.0041 -0.0003 -0.0013 0.0001 0.0149 -0.0033 -0.0005 0.0081 48 FE2 3d0 0.0237 -0.0133 0.0195 -0.1592 -0.1201 -0.0577 0.0111 0.1159 -0.2261 -0.1441 49 FE2 3d1+ 0.0382 -0.2885 0.7420 0.0023 0.0026 -0.0201 0.0027 -0.0216 0.0037 0.0011 50 FE2 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-0.0261 -0.0795 0.0691 0.0853 97 N3 1s -0.0103 -0.0006 0.0002 0.0042 -0.0125 -0.0075 0.0069 0.0095 -0.0028 -0.0157 98 N3 2px -0.0235 -0.0007 0.0000 0.0068 0.0013 -0.0079 -0.0364 0.0014 0.0323 0.0174 99 N3 2px -0.0642 -0.0003 0.0004 -0.0089 0.0308 0.0123 -0.0897 -0.1493 0.0933 0.0740 100 N3 2pz 0.0693 0.0037 -0.0003 -0.0102 0.0194 0.0137 0.0045 0.0080 0.0040 0.0517 101 N3 2pz 0.1193 0.0057 -0.0030 -0.0243 0.0035 0.0117 0.0494 0.0764 -0.0346 0.0626 102 N45 1s 0.0130 0.0016 0.0010 0.0464 -0.0021 0.0149 0.0070 0.0051 0.0275 -0.0412 103 N45 2px -0.0323 0.0009 -0.0089 -0.0172 0.0306 -0.1062 0.0232 -0.0360 -0.0116 0.0263 104 N45 2px -0.0384 -0.0015 -0.0298 0.0305 0.0637 -0.1198 0.1152 -0.0417 0.0022 -0.0370 105 N45 2py -0.0589 -0.0065 -0.0154 -0.0293 0.0431 0.0487 0.0401 0.0451 -0.0454 0.1082 106 N45 2py -0.0586 -0.0065 -0.0276 0.0698 0.1152 0.1402 0.1717 0.1463 -0.0389 0.1946 107 N45 2pz 0.0480 0.0091 0.0126 0.1006 0.0427 -0.0022 0.0769 0.0211 0.1158 -0.0558 108 N45 2pz 0.0562 -0.0009 0.0405 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-5.2001 0.9800 -2.0231 6 FE1 1s 0.2610 0.2771 1.9548 0.2406 -0.5035 0.2839 -0.1742 -2.0282 -0.2272 -0.4281 7 FE1 2px 0.0023 0.0005 0.0005 -0.0011 -0.0009 0.0024 -0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px 0.0166 0.0037 0.0036 -0.0082 -0.0062 0.0173 -0.0090 0.0008 -0.0057 -0.0114 9 FE1 2px 0.0192 -0.0005 0.0018 -0.0165 0.0032 0.0039 0.0033 -0.0129 -0.0008 0.0075 10 FE1 2px -0.4903 -0.1955 -0.0254 0.3748 0.0159 0.2019 -0.0791 0.0439 -0.0228 -0.0542 11 FE1 2px -0.0021 1.1919 0.0565 0.1291 -0.4215 0.5309 -0.3451 0.9681 -0.3323 -1.0051 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0001 -0.0012 -0.0031 0.0042 0.0063 -0.0064 -0.0001 13 FE1 2pz -0.0051 -0.0058 -0.0006 -0.0010 -0.0083 -0.0227 0.0306 0.0458 -0.0464 -0.0010 14 FE1 2pz -0.0090 -0.0062 0.0055 0.0064 -0.0424 -0.0144 0.0218 -0.0130 0.0147 -0.0114 15 FE1 2pz 0.0877 0.0337 -0.3198 -0.1625 0.2328 0.2162 -0.7209 0.5139 0.3257 -0.0471 16 FE1 2pz -0.2105 -0.2994 -1.2767 -0.1664 1.0892 -0.5364 0.6676 3.7586 -0.5499 1.2263 17 FE1 3d0 0.0051 0.0000 0.0079 -0.0019 0.0356 -0.0103 0.0468 0.0739 0.0736 0.0165 18 FE1 3d0 0.0036 0.0012 0.0246 -0.0015 0.0315 -0.0103 0.0816 0.0199 0.0056 -0.0028 19 FE1 3d0 0.0084 0.0366 -0.3435 0.2690 -0.4825 -0.0054 -0.3439 -0.9425 0.4206 0.0847 20 FE1 3d1+ -0.0142 -0.0277 0.0014 0.0085 -0.0073 0.0672 -0.0030 -0.0106 -0.0058 0.0041 21 FE1 3d1+ 0.0138 0.0033 0.0015 -0.0009 -0.0166 0.0437 -0.0022 0.0024 -0.0005 -0.0001 22 FE1 3d1+ 0.1553 -0.0047 -0.0212 0.0742 0.2930 -0.2110 0.1671 -0.2622 -0.0032 0.3133 23 FE1 3d2+ 0.0114 0.0175 -0.0012 -0.0056 -0.0168 0.0386 0.0087 0.0264 0.0000 -0.0135 24 FE1 3d2+ -0.0150 -0.0257 0.0021 -0.0112 -0.0271 0.0305 -0.0075 0.0284 0.0051 -0.0229 25 FE1 3d2+ 0.2825 0.5762 -0.0324 0.3625 0.2990 -0.0735 0.1707 -0.1640 -0.0964 0.2826 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0024 -0.0005 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0002 0.0003 -0.0004 -0.0003 0.0001 -0.0003 -0.0007 28 FE1 4f2+ -0.0003 0.0002 0.0000 -0.0004 0.0002 -0.0015 0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 0.0005 -0.0003 -0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s 0.0013 -0.0022 0.0074 0.0094 -0.0449 0.0011 -0.0572 0.0309 0.0406 0.0887 31 FE2 1s 0.0047 -0.0051 0.0101 0.0201 -0.1022 0.0014 -0.1140 0.0616 0.0759 0.1884 32 FE2 1s -0.0043 -0.0048 0.0442 0.0276 -0.1102 0.0061 -0.2018 0.1092 0.1649 0.2697 33 FE2 1s -0.0415 -0.0214 -0.2003 0.0039 0.1218 -0.3039 2.2243 -1.0425 -2.0858 -1.8635 34 FE2 1s -0.3526 -0.3558 -3.4886 0.0900 1.3924 -0.6186 -1.9259 6.4887 1.8675 2.9288 35 FE2 1s 0.0809 -0.1710 -2.1517 -0.2969 0.9898 -0.1162 0.1666 1.6610 -0.0875 0.2052 36 FE2 2px 0.0020 -0.0001 0.0000 -0.0041 -0.0040 0.0043 -0.0013 0.0039 -0.0002 -0.0065 37 FE2 2px 0.0146 -0.0004 -0.0001 -0.0303 -0.0296 0.0314 -0.0099 0.0290 -0.0018 -0.0483 38 FE2 2px 0.0059 0.0060 -0.0010 0.0052 -0.0163 0.0239 -0.0068 0.0189 -0.0042 -0.0272 39 FE2 2px -0.3044 -0.3545 0.0065 -0.0302 0.3651 -0.4321 0.1802 -0.4727 0.1057 0.6553 40 FE2 2px 1.1487 -0.3885 0.1121 -1.4813 -0.6099 -0.4749 -0.2315 0.0851 0.1683 -0.3981 41 FE2 2pz 0.0014 0.0009 -0.0022 -0.0025 0.0112 0.0025 -0.0015 -0.0017 0.0030 -0.0046 42 FE2 2pz 0.0100 0.0066 -0.0165 -0.0182 0.0826 0.0187 -0.0114 -0.0122 0.0220 -0.0338 43 FE2 2pz 0.0092 0.0046 -0.0021 -0.0008 0.0158 0.0052 0.0171 -0.0473 -0.0074 -0.0061 44 FE2 2pz -0.1776 -0.1234 0.1000 0.1071 -0.7676 -0.2201 -0.1619 1.1283 -0.2562 0.5845 45 FE2 2pz 0.1271 -0.0911 -3.0117 -0.5072 2.0194 0.1333 -1.2720 2.4951 0.3327 0.5600 46 FE2 3d0 -0.0045 0.0043 0.0768 0.0057 0.0149 0.0016 0.0189 -0.0120 0.0353 0.0010 47 FE2 3d0 0.0012 0.0073 0.0365 0.0029 0.0725 -0.0062 0.0510 -0.0019 -0.0422 -0.0028 48 FE2 3d0 -0.0509 -0.1346 -0.5112 -0.3104 -0.8654 0.1811 -1.2341 1.0692 0.2074 0.0166 49 FE2 3d1+ -0.0052 0.0495 0.0002 0.0080 0.0030 -0.0106 0.0048 -0.0052 0.0001 0.0174 50 FE2 3d1+ -0.0343 -0.0010 -0.0033 0.0091 -0.0026 0.0084 -0.0008 0.0031 0.0023 -0.0148 51 FE2 3d1+ 0.0749 -0.3206 0.0550 -0.2549 0.0393 -0.0810 -0.1025 0.0446 0.0058 -0.1451 52 FE2 3d2+ 0.0504 -0.0292 0.0041 -0.0102 -0.0012 -0.0086 -0.0071 0.0018 -0.0036 -0.0019 53 FE2 3d2+ -0.0137 -0.0307 0.0037 -0.0048 -0.0007 0.0100 -0.0113 0.0112 -0.0007 -0.0143 54 FE2 3d2+ 0.3385 0.3447 -0.0666 0.0930 -0.0307 -0.2092 0.1459 -0.1804 0.0824 0.2208 55 FE2 4f0 -0.0008 0.0003 0.0021 0.0005 0.0005 -0.0003 0.0015 -0.0002 -0.0014 -0.0004 56 FE2 4f1+ -0.0012 0.0004 0.0002 -0.0020 -0.0011 0.0008 0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0013 -0.0013 0.0005 -0.0015 -0.0007 0.0006 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0000 -0.0001 0.0001 -0.0003 -0.0008 0.0008 59 H1 1s -0.0273 -0.0501 -0.0157 0.0025 -0.0102 0.0143 0.0376 -0.0189 -0.0723 0.0024 60 H1 1s 0.2810 0.3141 0.0532 -0.1444 -0.1175 -0.1123 0.1375 0.0564 -0.2713 -0.1920 61 H23 1s 0.0029 0.0403 -0.0259 0.0043 -0.0524 -0.0481 0.0335 -0.0085 -0.1371 -0.0461 62 H23 1s -0.1863 -0.2858 0.0511 0.1154 0.1666 0.0477 0.4186 -0.1469 -0.5241 -0.2327 63 O1 1s -0.0434 -0.0430 -0.0011 0.0275 0.0130 -0.0094 0.0554 -0.0273 -0.0227 0.0072 64 O1 1s 0.0546 0.0380 0.0215 -0.0550 -0.0390 0.0544 -0.1492 0.1013 0.0719 -0.0143 65 O1 2px 0.0670 0.1220 0.0301 -0.0081 0.0430 -0.0510 0.0074 0.0061 0.0581 -0.0755 66 O1 2px 0.0195 0.1274 0.0346 0.0136 0.0299 -0.0826 -0.0548 0.0136 0.1714 -0.1037 67 O1 2px -1.4105 -1.7339 -0.2148 0.6926 0.0114 0.3652 0.4092 -0.4548 -0.5590 1.0314 68 O1 2pz -0.0184 0.0128 0.0525 0.0548 0.0890 0.0303 -0.0123 0.0220 -0.0686 -0.0382 69 O1 2pz -0.0180 0.0119 0.0789 0.0588 0.2123 0.0357 -0.0123 0.0336 -0.1238 -0.0153 70 O1 2pz 0.2604 -0.2928 -0.4064 -0.3369 -0.6118 -0.7086 0.5213 -0.9286 0.7656 0.1590 71 O1 3d0 -0.0021 0.0012 0.0003 0.0020 0.0018 -0.0028 0.0002 -0.0025 0.0029 0.0026 72 O1 3d1+ 0.0000 -0.0011 -0.0011 -0.0003 -0.0019 -0.0025 0.0058 -0.0066 0.0005 -0.0048 73 O1 3d2+ 0.0015 0.0019 -0.0012 -0.0029 -0.0021 -0.0010 0.0021 -0.0006 -0.0098 -0.0046 74 O23 1s 0.0106 0.0366 0.0090 -0.0243 -0.0420 -0.0137 0.0596 0.0085 -0.0617 -0.0951 75 O23 1s 0.0606 -0.0147 0.0278 0.0652 0.1301 0.0268 -0.1468 -0.0195 0.1638 0.4099 76 O23 2px -0.0849 0.0272 -0.0209 -0.0859 -0.1255 -0.0551 -0.1014 0.0677 -0.0590 -0.0732 77 O23 2px -0.1137 0.0303 -0.0175 -0.1295 -0.1656 -0.0949 -0.1190 0.1109 -0.1617 -0.1641 78 O23 2px -0.0859 -0.1589 -0.1179 1.3566 1.8879 0.3726 1.0314 -1.3760 0.6485 1.5543 79 O23 2py 0.0984 0.1023 -0.0426 0.0625 -0.0816 -0.0722 -0.0386 0.0139 -0.0875 0.1316 80 O23 2py 0.0836 0.1203 -0.0396 0.1017 0.0136 -0.1190 0.0346 -0.0213 -0.2639 0.2059 81 O23 2py -0.9903 -1.5911 0.2270 -0.3109 1.0197 0.8067 -0.1885 -0.1263 1.1058 -0.8799 82 O23 2pz 0.0120 -0.0064 0.1064 -0.1065 0.1466 -0.0269 0.0129 0.0117 -0.0856 -0.0484 83 O23 2pz 0.0082 0.0054 0.1595 -0.1668 0.3094 -0.0062 -0.0044 0.0508 -0.1620 -0.0458 84 O23 2pz -0.1959 0.3756 -0.8594 1.4927 -0.8393 0.1034 0.6932 -0.7304 0.6745 -0.6951 85 O23 3d2- -0.0027 -0.0039 -0.0027 0.0028 0.0003 -0.0023 0.0052 -0.0045 -0.0155 -0.0028 86 O23 3d1- 0.0016 -0.0035 0.0030 -0.0006 0.0046 -0.0020 -0.0117 0.0059 -0.0002 0.0133 87 O23 3d0 0.0022 -0.0009 0.0017 -0.0019 -0.0007 0.0049 -0.0012 -0.0001 0.0038 -0.0014 88 O23 3d1+ -0.0033 0.0042 0.0008 -0.0041 0.0010 0.0060 -0.0026 0.0049 0.0013 0.0092 89 O23 3d2+ -0.0030 -0.0027 0.0016 -0.0012 0.0002 -0.0017 -0.0042 0.0028 0.0098 0.0009 90 N12 1s 0.0073 -0.0015 0.0040 0.0008 0.0136 -0.0038 -0.0008 0.0475 -0.0560 0.0126 91 N12 2px -0.0526 -0.0223 -0.0146 -0.0362 0.0240 -0.2294 0.0249 -0.1160 0.1035 0.0732 92 N12 2px -0.2701 -0.2478 -0.0948 -0.0941 -0.0158 -0.6211 -0.0528 -0.3312 0.3486 0.2212 93 N12 2py 0.0143 0.0034 -0.0235 0.0499 -0.0471 0.1660 0.0987 -0.0196 0.0906 0.0275 94 N12 2py 0.1233 0.1463 -0.1759 0.2661 -0.0699 0.4783 0.2391 -0.1231 0.2592 0.2657 95 N12 2pz -0.0324 -0.0250 0.0340 -0.0209 0.0063 -0.0223 -0.1995 -0.2243 -0.0520 -0.0784 96 N12 2pz -0.0741 -0.0725 0.1194 -0.0866 0.0700 -0.0388 -0.5204 -0.5960 -0.1329 -0.3750 97 N3 1s 0.0004 0.0015 0.0018 -0.0029 0.0102 -0.0097 0.0031 0.0162 -0.0252 0.0165 98 N3 2px 0.0119 0.0158 0.0140 0.0090 0.0104 0.0875 -0.0336 -0.0982 -0.0192 0.0821 99 N3 2px -0.0039 0.0171 0.0842 0.0612 0.1017 0.2337 0.0039 -0.3126 -0.0565 0.2797 100 N3 2pz 0.0099 0.0328 0.0029 0.0033 -0.0334 0.0746 -0.0491 -0.0899 0.0163 -0.0315 101 N3 2pz 0.0614 0.1129 0.0312 -0.0008 -0.0117 0.2033 -0.0888 -0.2255 0.0383 -0.0981 102 N45 1s 0.0034 -0.0117 -0.0009 0.0078 -0.0767 -0.0026 -0.0006 -0.0028 -0.0141 0.0200 103 N45 2px -0.2061 0.1505 0.0343 0.2167 0.0897 -0.0353 -0.0230 0.0253 0.0029 -0.1187 104 N45 2px -0.7363 0.3099 0.0896 0.6124 0.2359 -0.0756 -0.1501 0.0557 0.0007 -0.4379 105 N45 2py 0.1188 -0.1252 0.0908 0.0296 0.0980 -0.0094 0.0228 0.0052 -0.0042 -0.1287 106 N45 2py 0.4618 -0.2775 0.1800 0.0332 0.1489 -0.0671 0.0589 -0.1264 -0.0173 -0.3469 107 N45 2pz 0.0774 -0.0771 0.2611 0.1429 -0.1976 -0.0624 -0.0449 0.0435 0.0537 0.0109 108 N45 2pz 0.1562 -0.2936 0.6734 0.4853 -1.4093 -0.1736 -0.5712 0.5616 0.3432 -0.0866 109 N6 1s -0.0019 0.0060 0.0002 0.0142 -0.0252 -0.0116 0.0068 -0.0141 -0.0103 0.0371 110 N6 2px 0.0159 -0.0351 -0.0442 0.1755 -0.0228 -0.0446 -0.0517 0.0019 0.0031 0.0500 111 N6 2px 0.0324 -0.0772 -0.1018 0.5857 0.0514 -0.2403 -0.0680 -0.0439 0.0299 0.3703 112 N6 2pz -0.1012 0.0666 0.1209 -0.0884 -0.0807 0.0351 0.0532 -0.0229 0.0195 0.0999 113 N6 2pz -0.3038 0.1586 0.3183 -0.2999 -0.4888 0.0737 0.0324 0.0283 0.1155 0.4784 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0502 0.0748 0.0902 0.1099 0.1230 0.1564 0.1619 0.1970 0.2021 0.2185 1 FE1 1s -0.0308 -0.0059 -0.0590 -0.0057 0.0810 -0.0407 0.0241 -0.0012 0.0112 -0.0068 2 FE1 1s -0.0594 -0.0118 -0.1133 -0.0016 0.1621 -0.0535 0.0380 0.0084 0.0115 -0.0113 3 FE1 1s -0.1034 -0.0221 -0.2109 -0.0642 0.2571 -0.2591 0.1259 -0.0491 0.0815 -0.0319 4 FE1 1s 0.7645 0.6545 1.7127 1.4163 -0.0566 3.1779 -1.3439 0.0017 -0.3108 0.1459 5 FE1 1s -1.8000 4.4354 5.4697 5.0714 5.6817 -6.3762 3.2353 5.1810 1.2205 -2.1987 6 FE1 1s -0.2319 0.5158 0.5594 0.5526 0.3302 -0.4618 0.2876 0.3506 -0.0859 -0.0957 7 FE1 2px 0.0020 0.0044 -0.0028 0.0025 0.0003 -0.0068 -0.0139 -0.0053 -0.0056 -0.0003 8 FE1 2px 0.0147 0.0320 -0.0203 0.0183 0.0021 -0.0493 -0.1014 -0.0386 -0.0406 -0.0018 9 FE1 2px 0.0160 0.0301 -0.0304 0.0251 -0.0045 -0.0359 -0.0773 -0.0336 -0.0448 -0.0172 10 FE1 2px -0.2396 -0.7730 0.6607 -0.3580 0.1787 0.4202 1.0433 0.4262 0.7533 0.2560 11 FE1 2px -0.6054 0.4723 0.7410 -0.6217 0.3323 -0.3556 -0.8875 0.1036 -0.0818 -0.5599 12 FE1 2pz -0.0009 -0.0004 -0.0027 -0.0023 -0.0011 -0.0124 0.0069 0.0009 -0.0013 -0.0004 13 FE1 2pz -0.0068 -0.0027 -0.0194 -0.0168 -0.0082 -0.0901 0.0502 0.0061 -0.0092 -0.0031 14 FE1 2pz -0.0228 0.0153 0.0016 0.0103 0.0198 -0.0931 0.0503 0.0378 -0.0308 -0.0069 15 FE1 2pz 0.3242 -0.6414 -0.1693 -0.8569 -1.6898 1.0568 -0.7672 -0.6307 0.6613 0.2159 16 FE1 2pz 0.8221 -1.4930 -1.6532 -1.5544 -1.2380 1.5007 -0.8370 -1.4537 -0.0006 0.4544 17 FE1 3d0 -0.0060 0.0185 0.0205 0.0284 0.0571 0.0391 -0.0138 -0.0712 0.0621 -0.0062 18 FE1 3d0 0.0061 0.0531 0.0712 0.0561 0.0503 0.0281 -0.0068 -0.1035 0.0767 -0.0031 19 FE1 3d0 -0.3863 -0.1863 -0.8856 -0.0557 0.3809 -0.3446 0.3663 2.4333 -2.4816 0.0607 20 FE1 3d1+ 0.0206 0.0022 -0.0009 -0.0070 0.0017 -0.0298 -0.0473 -0.0072 -0.0003 -0.0329 21 FE1 3d1+ 0.0217 0.0137 0.0019 -0.0296 0.0061 0.0040 0.0279 0.0151 0.0433 -0.0243 22 FE1 3d1+ -0.2620 -0.1174 -0.0028 0.1075 -0.0907 0.1498 0.0691 -0.0673 -0.1450 -0.3292 23 FE1 3d2+ 0.0079 0.0186 -0.0020 -0.0001 -0.0002 0.0091 0.0296 0.0234 0.0423 0.0018 24 FE1 3d2+ 0.0267 0.0136 -0.0044 0.0151 0.0020 -0.0226 -0.0067 0.0187 0.0333 0.0519 25 FE1 3d2+ -0.5394 -0.1933 0.0947 -0.0962 -0.0538 0.0682 -0.3298 -0.1449 -0.6254 -0.2067 26 FE1 4f0 -0.0012 0.0009 -0.0002 0.0011 0.0019 0.0007 0.0006 0.0016 -0.0011 -0.0001 27 FE1 4f1+ -0.0021 0.0005 -0.0001 0.0005 -0.0012 0.0003 -0.0003 -0.0004 0.0003 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0002 -0.0003 0.0003 0.0003 0.0009 0.0010 0.0010 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0017 0.0017 -0.0010 -0.0008 0.0008 0.0000 30 FE2 1s -0.0137 0.0184 0.0190 0.0286 0.0098 0.0147 -0.0034 -0.0190 -0.0052 0.0054 31 FE2 1s -0.0311 0.0379 0.0411 0.0660 0.0314 0.0456 -0.0162 -0.0456 -0.0020 0.0126 32 FE2 1s -0.0343 0.0622 0.0569 0.0656 -0.0195 -0.0225 0.0326 -0.0382 -0.0601 0.0139 33 FE2 1s 0.2170 -0.2516 -0.2837 0.0657 1.2947 1.8159 -1.1022 -0.7334 1.5932 -0.1259 34 FE2 1s 0.9203 -4.6277 -6.4803 -5.6000 -5.3885 4.4595 -2.3380 -4.6069 -1.7095 2.1294 35 FE2 1s 0.4176 -0.5014 -0.3827 -0.5998 -0.6708 0.3263 -0.2028 -0.5571 0.0979 0.1258 36 FE2 2px 0.0012 -0.0111 -0.0010 0.0165 -0.0017 -0.0014 0.0003 -0.0038 -0.0026 -0.0030 37 FE2 2px 0.0086 -0.0818 -0.0076 0.1222 -0.0128 -0.0107 0.0020 -0.0282 -0.0190 -0.0222 38 FE2 2px -0.0114 -0.0537 -0.0062 0.0655 -0.0145 -0.0059 -0.0078 -0.0134 -0.0086 -0.0421 39 FE2 2px 0.2847 1.2884 -0.1594 -1.3005 0.1734 0.1511 0.0514 0.2164 0.1153 0.7732 40 FE2 2px 0.9854 0.0876 -0.3784 0.4816 -0.0044 0.4232 0.8804 -0.0282 -0.0138 -0.0124 41 FE2 2pz -0.0007 0.0000 -0.0011 0.0039 0.0123 0.0097 -0.0053 0.0050 0.0032 -0.0022 42 FE2 2pz -0.0051 -0.0003 -0.0082 0.0285 0.0908 0.0724 -0.0394 0.0374 0.0235 -0.0165 43 FE2 2pz -0.0098 0.0376 0.0371 0.0574 0.0705 0.0246 -0.0057 0.0184 -0.0042 -0.0074 44 FE2 2pz 0.2446 -0.6123 -0.4694 -0.9218 -1.3472 0.3153 -0.3269 -1.4473 0.8540 0.2678 45 FE2 2pz 0.6183 -1.4822 -1.7185 -1.7820 -1.8310 1.2618 -0.7086 -1.3584 -0.2373 0.5414 46 FE2 3d0 -0.0095 0.0220 0.0068 0.0222 0.0456 0.0079 0.0079 -0.0515 0.0043 0.0032 47 FE2 3d0 0.0171 0.0261 0.0211 0.0217 0.0154 0.0463 -0.0087 -0.0535 0.0089 0.0051 48 FE2 3d0 0.0865 -1.1046 -0.4889 -1.0808 -1.2848 -0.2246 -0.4881 0.8295 1.0341 -0.1573 49 FE2 3d1+ -0.0145 0.0126 0.0176 -0.0421 0.0151 0.0058 -0.0046 -0.0251 -0.0459 0.0302 50 FE2 3d1+ 0.0007 -0.0383 -0.0161 0.0459 -0.0062 0.0060 -0.0020 -0.0293 -0.0452 0.0039 51 FE2 3d1+ 0.3526 0.2755 0.0842 0.1367 0.0542 -0.3123 -0.1538 0.7654 1.2525 0.4382 52 FE2 3d2+ 0.0021 0.0248 0.0108 -0.0098 0.0015 -0.0250 -0.0282 0.0384 0.0813 -0.0244 53 FE2 3d2+ 0.0206 0.0064 -0.0091 0.0318 -0.0119 -0.0289 -0.0321 0.0342 0.0499 0.0331 54 FE2 3d2+ -0.1193 -0.3893 -0.1713 -0.1248 0.0580 0.7048 0.8891 -0.9260 -1.7936 0.4692 55 FE2 4f0 0.0006 0.0005 0.0009 0.0011 -0.0004 -0.0006 0.0008 0.0005 -0.0013 0.0002 56 FE2 4f1+ -0.0001 -0.0001 -0.0010 0.0016 -0.0010 0.0001 0.0001 -0.0003 0.0004 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0010 0.0014 -0.0007 0.0003 -0.0003 -0.0008 -0.0010 -0.0028 58 FE2 4f3+ 0.0001 0.0010 0.0006 0.0020 0.0021 0.0020 -0.0011 -0.0001 0.0011 -0.0003 59 H1 1s -0.0079 0.0032 -0.0043 -0.0240 -0.0890 -0.0238 0.0289 0.0310 -0.0049 -0.1545 60 H1 1s 0.0605 0.0242 0.0520 -0.2602 -0.8327 -0.2534 0.4858 0.0967 -0.1546 -2.1371 61 H23 1s 0.0608 -0.0224 0.0351 -0.0399 -0.1144 -0.0811 0.0173 0.0510 -0.0684 0.1680 62 H23 1s 0.4157 -0.0779 0.3714 -0.2748 -0.9861 -1.1035 0.2078 0.2444 -0.4273 2.1869 63 O1 1s 0.0085 0.0041 0.0229 -0.0432 -0.0780 -0.0193 0.0534 -0.0011 0.0214 -0.0219 64 O1 1s 0.0103 -0.0931 -0.1576 0.4905 0.4299 0.1868 -0.5712 -0.0875 -0.0440 0.1735 65 O1 2px 0.0507 0.0152 0.0474 -0.0426 -0.0048 -0.0193 -0.0032 0.0089 0.0371 0.2171 66 O1 2px 0.0926 -0.0092 0.0551 -0.1339 0.0673 -0.0538 -0.0030 0.1427 0.1159 0.7096 67 O1 2px -0.2619 -0.3050 -0.4479 0.5140 0.6902 0.5213 -0.8382 0.3122 0.4352 1.7098 68 O1 2pz -0.0581 -0.0023 0.0421 -0.0779 0.0735 -0.0836 -0.0302 0.0199 -0.0335 0.0022 69 O1 2pz -0.1026 0.0147 0.1866 -0.1459 0.1589 -0.1944 -0.0742 0.0640 -0.0909 0.0250 70 O1 2pz 0.9542 0.7874 -2.9912 -0.3949 -0.7127 1.4485 0.5643 -0.9521 -1.5965 0.9070 71 O1 3d0 0.0000 -0.0006 0.0012 -0.0018 0.0084 0.0139 0.0000 -0.0044 -0.0055 0.0066 72 O1 3d1+ 0.0011 0.0064 -0.0140 -0.0045 0.0026 -0.0034 -0.0010 -0.0021 0.0002 -0.0004 73 O1 3d2+ 0.0016 -0.0007 0.0000 -0.0022 -0.0079 0.0026 -0.0017 0.0043 -0.0057 -0.0159 74 O23 1s 0.0579 0.0052 0.0647 -0.0055 -0.1253 -0.0930 0.0060 -0.0697 -0.0293 0.0331 75 O23 1s -0.2359 0.0495 -0.1607 -0.0957 0.8412 0.9957 -0.0492 0.3194 0.2457 -0.2473 76 O23 2px 0.0626 0.0104 0.0351 -0.0107 0.1145 0.0311 -0.0213 -0.0735 -0.1750 0.0549 77 O23 2px 0.1721 0.0544 0.1645 -0.0770 0.2090 0.1097 0.0236 -0.2288 -0.3978 0.1812 78 O23 2px -1.3702 -0.9739 -0.5559 0.7496 -1.4767 -0.8566 0.2459 -1.0012 -1.2887 1.3810 79 O23 2py -0.0167 0.0206 -0.0251 0.0116 0.0791 -0.0121 0.0013 0.1266 0.1235 0.2069 80 O23 2py 0.0607 0.1292 0.0984 0.0548 0.1076 -0.0805 0.0056 0.2015 0.4205 0.6963 81 O23 2py 0.7667 0.5915 0.6539 -0.5836 -0.9946 -1.8395 0.5175 -0.0139 0.8071 1.3215 82 O23 2pz 0.0553 0.0014 -0.1157 0.0769 0.0523 -0.0696 0.1354 0.0744 -0.0182 -0.0324 83 O23 2pz 0.1516 0.0872 -0.1410 0.2282 0.0528 -0.1321 0.2975 0.1971 -0.0779 -0.0884 84 O23 2pz -1.6856 -2.4142 -1.2303 -1.8227 -0.1396 1.0200 -1.4289 -0.8043 -1.1244 0.4237 85 O23 3d2- 0.0071 -0.0022 0.0029 -0.0115 -0.0100 0.0035 0.0019 0.0211 0.0054 0.0154 86 O23 3d1- 0.0067 0.0135 0.0074 0.0024 -0.0106 0.0035 -0.0115 0.0038 -0.0013 -0.0025 87 O23 3d0 -0.0003 0.0017 -0.0005 0.0105 0.0128 0.0147 -0.0149 -0.0010 0.0153 -0.0086 88 O23 3d1+ 0.0065 0.0000 0.0029 0.0080 -0.0065 0.0089 0.0089 0.0006 -0.0065 0.0019 89 O23 3d2+ 0.0006 0.0084 0.0036 -0.0092 0.0102 0.0021 0.0096 0.0032 0.0185 -0.0085 90 N12 1s 0.0003 -0.0120 -0.0531 -0.0225 0.0300 -0.0463 -0.0340 -0.0313 -0.0122 0.0028 91 N12 2px 0.1419 -0.1941 0.1207 0.0450 0.0014 -0.0379 -0.0842 0.0302 0.0061 -0.0429 92 N12 2px 0.5688 -0.8710 0.4720 0.1164 -0.0603 -0.0002 -0.3213 0.5170 0.0956 -0.1437 93 N12 2py 0.0989 0.0674 0.0594 -0.0079 -0.0556 0.0881 -0.0119 0.0602 -0.0812 0.0332 94 N12 2py 0.2016 0.0658 0.1323 -0.1760 -0.4193 0.9641 0.1593 0.8323 -0.7169 0.0299 95 N12 2pz -0.1241 0.0520 0.0005 0.0476 -0.1248 0.0563 0.0086 -0.1467 0.0647 0.0871 96 N12 2pz -0.3409 0.1724 0.1825 0.1035 -0.7646 0.8191 0.1712 -1.3232 1.1808 0.3886 97 N3 1s -0.0039 -0.0198 -0.0267 -0.0072 0.0086 0.0123 0.0571 0.0001 0.0163 0.0023 98 N3 2px 0.1541 -0.0872 -0.0297 -0.0462 0.0679 -0.0583 0.0019 -0.0464 0.0322 -0.0102 99 N3 2px 0.4683 -0.3825 0.0379 -0.2147 0.4346 -0.3001 0.4571 -0.4302 0.5852 -0.1633 100 N3 2pz 0.0747 0.0063 0.0744 -0.0383 -0.0068 0.0118 -0.0507 -0.0878 0.0419 -0.0600 101 N3 2pz 0.2599 0.0354 0.2928 -0.1121 -0.1416 0.0532 -0.6669 -0.6962 0.2413 -0.1361 102 N45 1s 0.0110 0.0042 0.0283 0.0626 -0.0015 -0.0208 0.0373 -0.0133 0.0000 0.0167 103 N45 2px 0.1009 0.0458 -0.1345 0.0280 -0.0445 -0.0004 -0.0565 0.0712 0.0866 -0.0477 104 N45 2px 0.4505 0.3836 -0.5943 0.2196 -0.1888 -0.1942 -0.5556 0.8433 1.0613 -0.3801 105 N45 2py 0.0076 -0.0877 -0.0164 -0.1418 0.0195 0.0561 -0.0151 0.0396 -0.0055 0.0219 106 N45 2py -0.1918 -0.3773 -0.0173 -0.9281 0.2745 0.5023 -0.0296 0.2012 -0.5935 0.0254 107 N45 2pz 0.0411 -0.0183 -0.0567 -0.0084 -0.0233 0.0574 -0.0032 0.0179 -0.0445 -0.0421 108 N45 2pz 0.2310 -0.7884 -0.6750 -0.3217 -0.6914 0.3016 -0.0305 0.0747 -0.1324 -0.0907 109 N6 1s -0.0194 0.0362 0.0248 -0.0272 0.0015 -0.0179 -0.0124 -0.0049 0.0025 -0.0161 110 N6 2px 0.0227 0.0702 0.0333 0.0081 0.0143 -0.0123 0.0255 -0.0270 -0.0366 0.0266 111 N6 2px 0.0678 0.5137 0.1640 -0.2860 0.0347 -0.0236 0.1842 -0.4474 -0.3293 0.0107 112 N6 2pz -0.0945 -0.0439 -0.0140 -0.0278 -0.0291 -0.0064 -0.0530 0.0466 0.0234 0.0663 113 N6 2pz -0.3928 -0.1877 -0.1362 -0.6111 -0.3444 -0.1360 -0.4607 0.4039 0.5280 0.1392 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2637 0.2797 0.3029 0.3478 0.3739 0.3817 0.6481 0.7118 0.7853 0.7960 1 FE1 1s -0.0032 0.0020 0.0182 -0.0112 0.0765 0.0617 0.0336 -0.0032 -0.0003 -0.0088 2 FE1 1s -0.0022 -0.0019 0.0389 -0.0196 0.1381 0.1102 0.0996 -0.0077 -0.0070 -0.0079 3 FE1 1s -0.0289 0.0316 0.0530 -0.0526 0.3421 0.2804 -0.0046 -0.0072 0.0320 -0.0772 4 FE1 1s 0.3774 -0.3948 0.1097 0.3276 -2.0381 -2.4336 0.3754 0.0375 -0.9280 -0.1030 5 FE1 1s -1.9014 3.3564 0.7124 1.9201 -7.5434 10.6803 2.1032 -0.2915 4.2710 1.5098 6 FE1 1s -0.0465 0.1919 -0.3219 0.1809 -0.5412 0.5977 -0.0536 -0.0378 0.0512 -0.0316 7 FE1 2px 0.0012 -0.0006 0.0001 -0.0178 -0.0038 0.0031 0.0022 0.0036 -0.0105 0.0099 8 FE1 2px 0.0084 -0.0042 0.0007 -0.1302 -0.0279 0.0228 0.0165 0.0270 -0.0788 0.0742 9 FE1 2px 0.0354 0.0001 0.0023 -0.1406 -0.0289 0.0159 -0.0080 -0.0152 0.0482 -0.0501 10 FE1 2px -1.1061 -0.6608 -0.0929 2.2236 0.4783 -0.2467 0.0729 0.3682 -0.2027 0.2187 11 FE1 2px 0.1370 0.4218 -0.0447 1.0509 0.3657 -0.4738 -0.1152 -0.3274 0.3121 -0.2991 12 FE1 2pz -0.0013 0.0015 -0.0039 0.0023 -0.0171 -0.0010 0.0125 -0.0007 -0.0101 -0.0027 13 FE1 2pz -0.0092 0.0106 -0.0288 0.0171 -0.1254 -0.0073 0.0930 -0.0055 -0.0757 -0.0199 14 FE1 2pz -0.0084 0.0099 -0.0427 0.0279 -0.1594 -0.0652 -0.0667 0.0077 0.0632 0.0632 15 FE1 2pz 0.0035 -0.0619 1.4571 -0.5433 3.0215 1.4872 0.5055 -0.0903 0.3427 -0.2623 16 FE1 2pz 0.3205 -0.7208 0.1773 -0.5348 1.8056 -2.4181 -0.5520 0.1105 -0.7611 -0.3422 17 FE1 3d0 -0.0054 0.0241 -0.0570 0.0245 -0.0709 0.0463 -0.1438 0.0158 0.2013 0.2432 18 FE1 3d0 0.0022 0.0213 -0.0883 0.0038 0.0090 0.0280 0.1982 -0.0208 -0.2844 -0.3576 19 FE1 3d0 0.3164 -0.9363 -0.5540 -0.2553 -0.0145 -3.1594 -1.2982 0.2313 -0.8731 0.4651 20 FE1 3d1+ 0.0858 0.0000 0.0048 0.0108 -0.0035 0.0033 -0.0111 -0.0213 0.1057 -0.1427 21 FE1 3d1+ 0.0871 -0.0195 0.0007 0.0509 0.0176 -0.0115 0.0554 0.0789 -0.3463 0.3903 22 FE1 3d1+ -1.5154 1.2030 -0.0801 -2.3118 -0.1740 -0.1934 -0.1291 -0.4923 0.5692 -0.5690 23 FE1 3d2+ 0.0596 -0.0803 -0.0038 -0.0054 -0.0098 -0.0021 0.0010 0.0516 -0.0200 0.0007 24 FE1 3d2+ 0.0894 -0.0978 0.0049 -0.0060 -0.0208 0.0340 -0.0248 -0.1039 0.1409 -0.0865 25 FE1 3d2+ -1.9938 2.2473 -0.0080 0.6537 0.4877 -0.4640 0.0387 -0.3006 -0.1466 -0.0040 26 FE1 4f0 0.0002 -0.0006 -0.0025 -0.0007 0.0026 -0.0002 -0.0036 0.0005 0.0026 0.0035 27 FE1 4f1+ -0.0001 0.0006 -0.0003 -0.0032 -0.0002 -0.0008 -0.0005 0.0007 0.0010 -0.0020 28 FE1 4f2+ -0.0003 0.0012 0.0001 0.0041 0.0010 -0.0002 0.0003 0.0006 -0.0006 0.0002 29 FE1 4f3+ 0.0009 -0.0008 0.0007 -0.0004 0.0032 0.0011 0.0004 -0.0001 -0.0007 -0.0010 30 FE2 1s 0.0063 0.0014 -0.0937 -0.0006 0.0064 -0.0241 0.0103 0.0016 -0.0030 0.0037 31 FE2 1s 0.0122 0.0054 -0.1981 -0.0034 0.0199 -0.0623 0.0708 0.0034 0.0325 0.0319 32 FE2 1s 0.0260 -0.0060 -0.3237 0.0060 -0.0053 -0.0400 -0.1793 0.0068 -0.1848 -0.0877 33 FE2 1s -0.1538 0.2865 2.5329 0.1500 -0.4698 0.9140 1.8533 -0.1722 1.0561 0.0014 34 FE2 1s 1.6890 -3.3068 -0.5888 -2.0222 7.4599 -10.6499 -2.5193 0.3388 -4.3556 -1.4531 35 FE2 1s 0.0738 -0.1924 0.0838 -0.1824 0.7609 -0.5191 -0.1572 0.0403 -0.0501 0.0129 36 FE2 2px -0.0111 -0.0103 -0.0007 0.0123 0.0028 -0.0006 -0.0001 -0.0186 -0.0028 0.0023 37 FE2 2px -0.0825 -0.0770 -0.0054 0.0916 0.0206 -0.0042 -0.0009 -0.1416 -0.0217 0.0176 38 FE2 2px -0.0494 -0.0328 -0.0018 0.0601 0.0104 -0.0026 0.0021 0.0960 0.0128 -0.0124 39 FE2 2px 0.7534 0.2572 0.0354 -1.9003 -0.4626 0.2489 -0.0616 -0.4320 0.1808 -0.1468 40 FE2 2px 0.8787 0.7457 0.0538 -0.6559 -0.0751 -0.0656 0.0401 0.6376 -0.0846 0.1403 41 FE2 2pz 0.0000 0.0027 -0.0120 0.0027 -0.0073 0.0148 -0.0235 0.0008 -0.0072 0.0005 42 FE2 2pz -0.0003 0.0205 -0.0893 0.0203 -0.0543 0.1106 -0.1782 0.0060 -0.0546 0.0040 43 FE2 2pz 0.0074 0.0087 -0.1407 0.0101 -0.0323 -0.0071 0.0936 -0.0044 0.0017 -0.0252 44 FE2 2pz -0.1147 -0.0970 3.0725 -0.3552 1.5324 0.0774 0.4343 -0.0666 0.2219 -0.2420 45 FE2 2pz 0.4164 -0.8208 -0.0635 -0.5356 2.1586 -2.4895 -0.1335 0.0685 -0.3541 -0.0109 46 FE2 3d0 0.0112 -0.0205 0.0750 -0.0195 0.1408 -0.0540 -0.1317 0.0254 0.2579 0.2809 47 FE2 3d0 0.0129 -0.0048 -0.0738 0.0046 -0.0262 0.0575 0.2527 -0.0531 -0.5661 -0.6088 48 FE2 3d0 -0.6341 0.8201 1.8573 0.1323 -1.0556 2.8431 0.4895 -0.0847 2.0434 1.0527 49 FE2 3d1+ 0.0038 -0.0516 0.0043 -0.0145 -0.0191 0.0348 -0.0039 -0.1993 -0.0518 0.1590 50 FE2 3d1+ -0.0254 -0.0254 0.0008 0.0414 0.0009 0.0132 0.0158 0.6595 0.1602 -0.3726 51 FE2 3d1+ -0.1345 1.6716 -0.1079 -1.7501 0.1311 -0.7062 -0.0899 -1.0680 -0.0748 0.2673 52 FE2 3d2+ -0.0422 -0.0144 -0.0146 -0.0137 0.0287 -0.0652 -0.0116 -0.0472 0.0472 -0.2144 53 FE2 3d2+ -0.0421 0.0081 0.0013 0.0092 -0.0284 0.0619 0.0291 0.2475 -0.0839 0.4491 54 FE2 3d2+ 1.7147 0.1268 0.2514 0.0398 -0.4007 0.7485 0.0261 -0.0847 -0.0498 -0.3315 55 FE2 4f0 0.0004 -0.0001 -0.0003 0.0001 -0.0031 -0.0042 0.0007 -0.0002 -0.0045 -0.0029 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0024 0.0006 -0.0007 0.0000 0.0020 0.0005 -0.0010 57 FE2 4f2+ -0.0025 -0.0022 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0015 -0.0003 0.0006 58 FE2 4f3+ -0.0002 0.0004 -0.0026 0.0001 -0.0004 0.0007 0.0004 -0.0003 0.0001 0.0000 59 H1 1s 0.0591 0.0197 -0.0407 -0.0147 0.0140 -0.0179 0.0768 0.0757 0.0170 -0.1635 60 H1 1s 0.9124 0.7005 -1.0331 0.0085 0.9678 0.3804 -0.3382 -0.0804 0.0003 0.2833 61 H23 1s -0.0608 -0.0265 -0.0784 -0.0038 0.0024 0.0571 0.1713 -0.0987 -0.2049 -0.0179 62 H23 1s -0.7626 -0.6641 -2.1803 -0.3649 1.6400 1.3014 -0.7007 0.1485 0.2596 0.0320 63 O1 1s 0.0443 0.0511 0.0073 0.0405 -0.0123 -0.0365 -0.0195 0.0148 0.0128 -0.0001 64 O1 1s -0.5567 -0.8397 0.0904 -0.4858 -0.1361 0.1555 -0.0212 0.1565 0.0665 -0.2055 65 O1 2px -0.0608 -0.0607 0.1497 0.0091 -0.1538 -0.1133 0.0727 0.0514 0.0164 -0.0748 66 O1 2px -0.1630 -0.1155 0.4666 0.1359 -0.4458 -0.2705 0.0051 0.0754 0.1130 0.0132 67 O1 2px -1.3806 -1.8430 1.0071 -0.5201 -1.1820 -0.0885 0.2635 0.0588 0.1082 0.0802 68 O1 2pz 0.0895 0.0206 0.1118 -0.1555 0.0535 0.0527 0.0187 0.0522 -0.0163 0.0379 69 O1 2pz 0.2503 0.0647 0.2552 -0.5112 0.1385 0.0678 0.0553 0.0370 0.0539 -0.0109 70 O1 2pz 2.1118 -1.6638 -0.7668 -0.7405 0.7635 -2.3659 -0.8445 0.6019 -1.7477 -0.3575 71 O1 3d0 -0.0036 0.0080 0.0031 0.0035 0.0044 0.0064 -0.0226 -0.0006 0.0225 0.0417 72 O1 3d1+ 0.0000 0.0026 0.0102 -0.0084 0.0131 0.0025 0.0098 0.0233 -0.0007 0.0055 73 O1 3d2+ -0.0010 -0.0042 0.0027 -0.0068 -0.0080 -0.0050 0.0219 0.0180 -0.0023 -0.0479 74 O23 1s -0.0467 -0.0535 0.0001 -0.0284 -0.0517 -0.0496 -0.0390 -0.0073 0.0010 0.0254 75 O23 1s 0.5729 0.8206 0.3221 0.4644 0.1822 -0.1414 0.0073 -0.1600 -0.2918 -0.0322 76 O23 2px -0.1179 -0.0023 -0.1578 -0.0519 0.1362 0.1503 -0.0602 -0.0841 -0.0984 0.2027 77 O23 2px -0.2509 0.1082 -0.4684 -0.0794 0.4293 0.3527 -0.0205 0.1458 0.1422 -0.3193 78 O23 2px -1.4033 -0.5063 -0.9917 -0.4598 0.4848 1.3462 -0.2109 -0.2644 -0.2919 -0.1747 79 O23 2py 0.0301 -0.0493 -0.2738 -0.0194 0.2623 0.1852 -0.1575 0.1226 0.1449 -0.1351 80 O23 2py 0.0835 -0.1469 -0.8338 0.0109 0.7813 0.5083 -0.0162 -0.0132 -0.1250 -0.0308 81 O23 2py -0.6220 -1.7613 -2.0810 -0.6582 1.3994 0.8972 -0.4644 0.2273 0.0242 -0.1495 82 O23 2pz -0.0984 -0.0491 0.2179 0.1169 0.1962 0.0759 0.0329 -0.0512 0.0363 -0.0295 83 O23 2pz -0.2760 -0.1480 0.4966 0.3788 0.5234 0.0785 0.1072 -0.0371 0.1175 -0.0195 84 O23 2pz -0.5162 -1.0875 -2.0725 -0.3587 3.2031 -7.1159 -1.8566 -0.2823 -3.0895 -1.0395 85 O23 3d2- 0.0085 0.0073 0.0052 0.0121 -0.0074 -0.0128 0.0393 -0.0108 -0.0432 -0.0452 86 O23 3d1- -0.0065 0.0141 -0.0167 -0.0080 -0.0276 -0.0025 -0.0109 0.0377 -0.0229 0.0105 87 O23 3d0 0.0060 -0.0081 0.0026 -0.0033 0.0126 -0.0031 -0.0477 0.0085 0.0531 0.0399 88 O23 3d1+ 0.0108 -0.0105 -0.0075 0.0139 -0.0204 0.0112 -0.0089 -0.0137 0.0013 0.0137 89 O23 3d2+ 0.0144 0.0094 -0.0045 0.0091 0.0139 -0.0103 -0.0261 0.0307 0.0506 -0.0387 90 N12 1s 0.0133 0.0175 -0.0050 0.0494 -0.0046 -0.0188 0.0548 0.0167 -0.0811 0.0484 91 N12 2px 0.0771 -0.0717 -0.0168 0.0503 -0.0264 -0.0864 -0.2198 0.0055 0.1324 -0.0093 92 N12 2px 1.0431 -1.3178 0.1193 -0.1498 0.2235 -0.1483 0.1740 0.2822 -0.6129 0.4035 93 N12 2py -0.0433 0.0542 -0.0305 0.0398 -0.0528 -0.1729 -0.4449 -0.0887 0.4659 -0.2543 94 N12 2py -1.0612 0.4595 0.1719 -0.2519 0.7388 -0.7374 0.1871 0.0802 -0.7168 0.2816 95 N12 2pz 0.0695 0.0120 -0.0264 0.0868 -0.0517 -0.0559 -0.2288 -0.0894 0.2777 -0.2000 96 N12 2pz 0.3443 -0.2843 -0.0383 0.4506 0.0828 0.8199 0.7974 0.1338 -0.5373 0.1781 97 N3 1s -0.0101 -0.0218 -0.0053 -0.0460 -0.0211 -0.0027 0.0078 -0.0218 0.0436 -0.0490 98 N3 2px -0.0212 0.0377 0.0168 0.0206 0.0273 0.0819 0.1345 -0.0726 0.0983 -0.1611 99 N3 2px -0.6176 0.3170 -0.1456 0.0642 -0.2396 0.3000 0.1173 0.1218 -0.1455 0.3060 100 N3 2pz -0.0560 -0.0033 -0.0366 -0.0784 -0.0218 -0.0948 -0.1064 0.1510 -0.2361 0.2707 101 N3 2pz -0.2458 0.6122 -0.0125 -0.2566 0.1118 0.2874 0.3385 -0.3517 0.4133 -0.5928 102 N45 1s 0.0219 0.0411 0.0239 -0.0269 0.0048 -0.0187 0.0761 -0.0884 0.0422 0.0255 103 N45 2px -0.0269 0.0340 0.0829 -0.0420 -0.0505 0.1273 -0.3110 0.0131 -0.1639 -0.0230 104 N45 2px -0.7527 0.1098 -0.2357 -0.2058 -0.2500 0.1086 0.3715 -0.7273 0.4484 0.3789 105 N45 2py 0.0265 0.0463 0.1611 0.0298 -0.0861 0.2624 -0.5292 0.4877 -0.2415 -0.1813 106 N45 2py 0.4100 -0.1763 -0.1297 0.2699 -0.8396 1.1298 0.7044 -0.5387 0.8511 0.3353 107 N45 2pz -0.0154 -0.0788 -0.1017 0.0009 -0.0089 -0.0355 0.2894 -0.3158 0.2197 0.1052 108 N45 2pz 0.0406 0.0120 0.5700 0.3333 -0.4134 0.9262 -0.6544 0.6708 -0.0786 -0.0164 109 N6 1s -0.0260 -0.0375 0.0105 0.0248 0.0004 0.0037 0.0423 0.0831 0.0355 0.0030 110 N6 2px 0.0499 0.0101 -0.0835 -0.0250 0.0159 -0.0883 0.3354 0.4049 0.2341 0.0188 111 N6 2px 0.2171 -0.5274 0.1402 -0.0608 0.2687 -0.2710 -0.4336 -0.7485 -0.5391 -0.2411 112 N6 2pz 0.0088 0.0868 -0.0467 -0.0278 0.0048 -0.0377 0.1548 0.2976 0.1143 0.0651 113 N6 2pz -0.3348 0.3195 0.2266 -0.3284 -0.1367 0.1949 -0.3914 -0.6647 -0.0945 0.0602 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8318 0.8891 0.9932 1.0842 1.1538 1.1786 1.2091 1.2135 1.2472 1.2699 1 FE1 1s 0.0028 0.0014 -0.0019 -0.0019 0.0150 -0.0040 -0.0053 -0.0398 0.0000 -0.0179 2 FE1 1s -0.0487 -0.0335 -0.0109 -0.0061 0.0393 -0.0073 -0.0107 -0.0982 -0.0028 -0.0415 3 FE1 1s 0.2538 0.1700 0.0237 0.0019 0.0390 -0.0169 -0.0247 -0.1050 0.0122 -0.0611 4 FE1 1s -1.3256 -1.2124 -0.1391 0.0140 -0.9490 -0.0603 0.2111 0.9488 0.0287 0.2030 5 FE1 1s 2.6973 3.9469 0.3994 0.0049 -1.4150 -0.1300 -0.1271 1.7882 0.2450 1.3260 6 FE1 1s -0.1020 -0.0669 0.0068 -0.0094 0.1455 -0.1363 -0.0004 -0.1771 -0.0258 0.1072 7 FE1 2px -0.0042 0.0126 0.0007 0.0028 0.0011 -0.0006 0.0054 -0.0013 0.0001 0.0047 8 FE1 2px -0.0317 0.0947 0.0049 0.0212 0.0083 -0.0042 0.0409 -0.0099 0.0005 0.0357 9 FE1 2px 0.0045 -0.0461 -0.0003 -0.0093 -0.0002 -0.0110 -0.0249 0.0105 0.0074 -0.0297 10 FE1 2px 0.1437 -0.1038 -0.2121 0.1216 -0.1114 0.3361 -0.1931 -0.1218 0.0819 -0.0459 11 FE1 2px 0.1660 -0.4417 0.1363 0.0298 0.0579 -0.2389 0.2174 0.1369 -0.2212 0.0839 12 FE1 2pz -0.0150 -0.0126 -0.0020 -0.0002 -0.0005 0.0040 0.0015 0.0035 -0.0024 0.0015 13 FE1 2pz -0.1122 -0.0945 -0.0153 -0.0016 -0.0038 0.0304 0.0114 0.0266 -0.0187 0.0115 14 FE1 2pz -0.0131 0.0204 0.0055 0.0020 -0.0140 -0.0073 0.0025 0.0494 0.0108 0.0254 15 FE1 2pz 0.8606 0.5780 0.0738 -0.0268 0.7666 -0.1734 -0.2034 -1.3822 0.0183 -0.5535 16 FE1 2pz 0.2226 -0.1660 -0.0278 0.0199 0.1300 0.2104 -0.0349 -0.2346 -0.0903 -0.2456 17 FE1 3d0 -0.2188 -0.0453 -0.0040 -0.0064 0.0224 -0.0779 -0.0477 -0.3547 -0.0061 -0.1358 18 FE1 3d0 0.3476 0.0831 0.0081 0.0161 -0.1515 0.1581 0.1168 0.8697 0.0171 0.3404 19 FE1 3d0 -1.5119 -1.1132 -0.1553 0.0097 0.3167 0.3849 -0.0210 -0.4397 -0.2373 -0.2515 20 FE1 3d1+ -0.0377 0.0182 -0.3019 -0.0984 -0.0930 0.2679 -0.0541 -0.0587 -0.1409 0.0000 21 FE1 3d1+ 0.0310 0.0786 0.6213 0.1730 0.2141 -0.6100 0.0822 0.1344 0.3286 -0.0471 22 FE1 3d1+ -0.0008 -0.4557 -0.7625 -0.3335 0.0384 -0.0679 0.2729 0.0682 0.0706 -0.3331 23 FE1 3d2+ -0.0399 0.1077 -0.4003 -0.2444 0.0878 -0.2311 0.0429 0.0641 0.1396 -0.0906 24 FE1 3d2+ 0.1094 -0.2889 0.8385 0.5529 -0.1984 0.5172 -0.0763 -0.1373 -0.3517 0.2700 25 FE1 3d2+ -0.2237 0.2102 -1.1308 -0.7145 0.1231 -0.2614 0.1448 0.0642 0.4989 -0.7161 26 FE1 4f0 -0.0036 -0.0019 -0.0003 0.0001 -0.0024 0.0009 0.0011 0.0064 -0.0001 0.0021 27 FE1 4f1+ -0.0010 0.0007 -0.0009 0.0014 0.0005 -0.0014 0.0003 0.0001 -0.0001 -0.0004 28 FE1 4f2+ -0.0005 0.0014 -0.0019 0.0007 -0.0009 0.0027 0.0014 -0.0011 -0.0018 0.0015 29 FE1 4f3+ 0.0005 -0.0003 0.0002 0.0001 0.0003 -0.0012 -0.0002 -0.0030 0.0004 -0.0022 30 FE2 1s -0.0151 -0.0158 -0.0032 0.0008 -0.0079 0.0127 0.0094 0.0546 -0.0005 0.0179 31 FE2 1s -0.0338 -0.0300 -0.0082 0.0022 -0.0215 0.0374 0.0272 0.1622 0.0047 0.0412 32 FE2 1s -0.0611 -0.0868 -0.0082 0.0007 -0.0077 0.0150 0.0106 0.0426 -0.0305 0.0719 33 FE2 1s 1.0349 0.8634 0.1244 -0.0129 -0.5493 -0.6117 -0.1177 -0.6547 0.2602 -0.4517 34 FE2 1s -2.5952 -3.7606 -0.4120 0.0013 0.9669 0.0258 0.0751 -2.0637 -0.3825 -1.2321 35 FE2 1s 0.1058 0.0416 -0.0010 0.0082 0.0710 0.1913 0.0093 0.2412 0.0658 -0.1423 36 FE2 2px -0.0023 0.0067 -0.0065 0.0043 -0.0003 0.0020 0.0067 -0.0007 -0.0040 0.0051 37 FE2 2px -0.0178 0.0516 -0.0498 0.0331 -0.0026 0.0155 0.0518 -0.0057 -0.0310 0.0395 38 FE2 2px 0.0139 -0.0391 0.0288 -0.0511 -0.0008 -0.0049 -0.0444 0.0005 0.0341 -0.0281 39 FE2 2px -0.0866 0.0503 0.0837 0.4710 -0.0279 0.0990 -0.0596 -0.0487 0.1547 -0.0464 40 FE2 2px 0.1726 -0.1977 0.1921 -0.2790 0.0232 -0.1147 -0.1807 0.1220 -0.4768 -0.0532 41 FE2 2pz -0.0093 -0.0055 -0.0005 0.0001 -0.0031 -0.0001 0.0002 0.0017 0.0003 -0.0001 42 FE2 2pz -0.0709 -0.0418 -0.0038 0.0004 -0.0242 -0.0011 0.0013 0.0133 0.0021 -0.0009 43 FE2 2pz 0.0454 0.0158 0.0015 0.0010 -0.0069 0.0139 0.0119 0.0708 -0.0065 0.0438 44 FE2 2pz 0.6588 0.4081 0.0529 -0.0194 0.0731 -0.5194 -0.2005 -1.4727 0.1034 -0.7071 45 FE2 2pz -0.3703 -0.5542 -0.0551 0.0014 0.2122 0.1443 0.0319 -0.0293 0.1512 -0.5463 46 FE2 3d0 -0.1645 -0.0259 -0.0086 0.0037 -0.1512 0.0179 0.0324 0.2135 -0.0093 0.1032 47 FE2 3d0 0.3672 0.0342 0.0158 -0.0122 0.3548 -0.0936 -0.0947 -0.6729 0.0233 -0.3220 48 FE2 3d0 0.6921 1.3269 0.1376 -0.0075 -0.1162 -0.1341 -0.1046 -0.0942 -0.0780 0.5261 49 FE2 3d1+ 0.1586 -0.1721 0.0872 -0.3941 -0.0441 0.1078 -0.0078 -0.0404 0.0641 -0.0514 50 FE2 3d1+ -0.3273 0.3517 -0.1730 0.9577 0.1001 -0.2532 0.0021 0.1099 -0.1959 0.1360 51 FE2 3d1+ 0.3752 -0.6711 -0.2547 -0.3035 -0.0153 0.0773 0.5788 -0.0859 0.2954 -0.3718 52 FE2 3d2+ -0.2673 0.2617 0.2350 -0.2244 -0.0104 0.0200 -0.0927 -0.0060 0.0378 0.0001 53 FE2 3d2+ 0.6396 -0.6785 -0.5426 0.5386 0.0299 -0.0568 0.2336 0.0254 -0.1422 0.0002 54 FE2 3d2+ -0.8404 1.3563 0.4879 -0.1447 -0.0276 0.0351 -0.8565 0.0147 -0.0413 0.0859 55 FE2 4f0 0.0001 -0.0017 -0.0004 0.0006 -0.0023 0.0015 0.0017 0.0083 0.0000 0.0032 56 FE2 4f1+ 0.0001 -0.0008 -0.0015 -0.0036 -0.0006 0.0015 0.0007 -0.0005 -0.0020 -0.0026 57 FE2 4f2+ 0.0008 -0.0017 0.0015 -0.0029 0.0005 -0.0019 -0.0030 0.0009 -0.0002 -0.0010 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0008 0.0010 0.0043 0.0006 0.0018 59 H1 1s 0.0320 -0.1293 -0.0998 0.2338 -0.7901 0.1455 -0.3238 -0.2649 0.6478 -0.3543 60 H1 1s 0.1059 -0.0544 0.3843 -0.6786 1.5086 -0.5109 0.6853 0.5593 -1.3733 0.7979 61 H23 1s 0.0282 0.1220 0.0722 -0.2218 -1.1684 -0.9120 0.3410 0.1144 -0.5564 0.1925 62 H23 1s -0.1544 0.1386 -0.3489 0.6588 2.0322 2.0075 -0.7296 -0.4220 1.0492 -0.3619 63 O1 1s -0.0031 -0.0148 -0.0377 0.1221 -0.0253 0.0652 -0.0168 -0.0318 0.0124 -0.0106 64 O1 1s 0.1229 -0.0984 0.0046 0.0407 -0.2068 -0.0122 -0.0592 -0.0891 0.2464 -0.0360 65 O1 2px -0.0249 0.0029 -0.0640 0.0335 0.2438 0.0134 0.0349 0.0955 -0.2713 0.0807 66 O1 2px -0.0436 -0.0228 -0.1031 0.3404 -0.2571 0.1982 -0.0089 -0.1278 0.0967 -0.0064 67 O1 2px -0.1160 0.0710 -0.2914 0.7016 -0.9179 0.5378 -0.3987 -0.4981 0.9320 -0.3844 68 O1 2pz 0.0100 0.0023 -0.0995 0.0812 0.0077 -0.0639 0.0723 0.1200 0.0282 0.1622 69 O1 2pz 0.1235 0.1410 0.0123 0.1669 0.1376 -0.2205 -0.0446 -0.1713 0.0276 -0.3579 70 O1 2pz -1.5021 -0.8865 0.4739 0.1424 0.2222 0.2420 -0.3316 -0.5203 -0.2230 0.3393 71 O1 3d0 0.0016 -0.0170 0.0216 0.0143 0.0417 -0.0132 0.0212 0.0057 -0.0689 0.0354 72 O1 3d1+ 0.0166 0.0181 -0.0183 0.0512 0.0317 -0.0700 0.0133 -0.0161 0.0235 -0.0214 73 O1 3d2+ 0.0098 -0.0166 -0.0269 0.0488 -0.1104 0.0281 -0.0564 -0.0320 0.0799 -0.0483 74 O23 1s -0.0164 -0.0012 0.0383 -0.1205 0.0195 -0.0872 0.0157 0.0220 0.0021 -0.0173 75 O23 1s 0.1589 0.2066 0.0032 -0.0329 -0.3591 -0.2166 0.0516 -0.0146 -0.2507 0.0025 76 O23 2px 0.0836 -0.0230 0.1307 0.1099 -0.1856 -0.2001 -0.0362 0.0221 -0.0122 -0.0354 77 O23 2px -0.0078 -0.0126 -0.1847 0.0158 0.1141 0.2507 -0.0116 -0.0292 -0.1200 0.1002 78 O23 2px -0.6906 1.3657 -0.6879 0.0895 0.5179 0.8318 -0.5037 -0.2802 0.9824 -0.6454 79 O23 2py -0.0840 0.0671 -0.1523 -0.0195 -0.3567 -0.2217 0.0459 -0.0089 -0.2139 -0.0181 80 O23 2py 0.1819 0.0239 -0.0080 0.3793 0.1974 0.4173 0.0185 -0.0677 0.0194 0.1295 81 O23 2py 0.5118 -0.7235 0.0828 0.7420 0.9683 1.0260 -0.1600 -0.1379 0.4723 0.0221 82 O23 2pz -0.0329 -0.0094 0.0924 -0.0824 -0.0809 0.1131 -0.0323 0.2072 -0.0802 0.1626 83 O23 2pz 0.3167 0.2069 0.0319 -0.1644 0.0624 0.1478 -0.0836 -0.5722 0.1015 -0.3588 84 O23 2pz -2.3610 -3.7724 -0.9779 -0.1485 0.7005 -0.1441 0.5879 -0.7380 -0.2747 -0.9135 85 O23 3d2- -0.0012 0.0406 -0.0158 -0.0480 -0.1360 -0.1166 0.0467 0.0251 -0.0677 0.0252 86 O23 3d1- -0.0413 0.0044 0.0200 0.0622 0.0017 -0.0339 0.0184 0.0700 0.0104 0.0343 87 O23 3d0 -0.0467 0.0169 -0.0196 -0.0150 0.0606 0.0466 -0.0287 -0.0410 0.0581 -0.0344 88 O23 3d1+ 0.0098 -0.0296 -0.0813 -0.0039 0.0024 -0.0240 0.0195 0.0456 0.0120 0.0090 89 O23 3d2+ -0.0569 0.0360 -0.0754 0.0105 0.0813 0.0601 -0.0423 -0.0048 0.0214 -0.0197 90 N12 1s -0.0831 -0.0130 -0.0107 -0.0042 -0.0004 0.0124 -0.0015 0.0007 0.0038 -0.0050 91 N12 2px 0.2819 0.1257 0.1677 0.0934 0.0932 -0.2616 -0.2526 0.0141 0.1171 -0.1628 92 N12 2px -0.4432 -0.1395 0.2064 0.1198 0.1151 0.1011 0.1115 -0.1438 -0.1769 0.1923 93 N12 2py 0.5232 0.1254 -0.0600 -0.0816 0.0383 -0.0997 0.2238 -0.1900 -0.0937 0.1490 94 N12 2py -0.8280 -0.4232 -0.4041 -0.1725 0.2502 0.0561 -0.0994 -0.1527 0.2627 -0.4641 95 N12 2pz 0.3039 0.0599 0.1124 0.0314 -0.0889 -0.0673 -0.0494 0.3100 0.1161 -0.0382 96 N12 2pz -0.5013 -0.1014 0.0355 0.0168 -0.0263 -0.1064 -0.0131 -0.1355 0.0523 0.1303 97 N3 1s -0.0219 -0.0734 0.0029 0.0032 0.0071 -0.0183 0.0084 0.0108 -0.0005 0.0054 98 N3 2px -0.1155 -0.2777 -0.0907 -0.0286 -0.1106 0.2109 0.0860 0.0395 -0.2519 0.1618 99 N3 2px 0.2515 0.4551 -0.0976 -0.0845 -0.0120 -0.2808 -0.0145 0.1437 0.3738 -0.1601 100 N3 2pz 0.1741 0.4462 -0.0672 0.0006 -0.1803 0.3897 -0.0406 -0.0865 -0.2072 0.0798 101 N3 2pz -0.2411 -0.8015 -0.0863 -0.0587 0.1185 -0.4466 0.1806 0.1672 0.1315 -0.0650 102 N45 1s 0.0116 0.0528 -0.0100 0.0172 0.0025 0.0013 0.0024 -0.0061 0.0185 -0.0048 103 N45 2px -0.0104 -0.1737 -0.0017 -0.0556 0.0190 -0.0890 -0.7440 0.4229 -0.5968 -0.6574 104 N45 2px 0.3172 0.0591 -0.0686 -0.0473 -0.0261 0.1402 0.8613 -0.2192 0.6474 0.6745 105 N45 2py -0.1200 -0.1710 0.1977 -0.2229 -0.0716 0.2735 0.6819 0.1931 0.2854 -0.2466 106 N45 2py 0.0138 1.0022 0.1239 0.1177 0.0018 -0.0369 -0.7514 0.0760 -0.1057 0.4157 107 N45 2pz 0.0098 0.2550 -0.0204 0.2218 0.0102 0.2575 0.4212 0.5296 0.1079 -0.7800 108 N45 2pz -0.1350 -0.0554 0.0816 -0.0915 0.0555 -0.2600 -0.4395 -0.5023 -0.3837 0.9853 109 N6 1s 0.0258 -0.0091 0.0146 -0.0174 0.0011 -0.0020 -0.0079 0.0031 -0.0100 -0.0058 110 N6 2px 0.1303 -0.0218 0.1987 -0.2253 -0.0118 -0.0114 0.1681 -0.1746 -0.2601 -0.2773 111 N6 2px -0.3662 0.0130 -0.0283 0.0807 -0.0154 0.0582 -0.1693 -0.0786 0.3489 0.1906 112 N6 2pz 0.1023 -0.0516 0.0347 -0.2230 0.0183 0.0660 -0.3787 0.2836 0.2987 0.2681 113 N6 2pz -0.1065 -0.0130 -0.0964 0.0892 0.0045 -0.0196 0.3864 -0.3299 -0.1348 -0.1715 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2766 1.2989 1.3204 1.3272 1.3862 1.4157 1.4439 1.4607 1.6364 2.1176 1 FE1 1s -0.0345 0.0036 0.0013 -0.0034 -0.0070 0.0001 -0.0046 -0.0010 0.0232 0.0341 2 FE1 1s -0.0878 0.0056 -0.0069 0.0117 -0.0257 -0.0032 -0.0415 -0.0053 0.0146 0.1428 3 FE1 1s -0.0828 0.0264 0.0521 -0.1054 0.0205 0.0181 0.1491 0.0122 0.2966 -0.1518 4 FE1 1s 0.2019 -0.1192 -0.3034 0.5846 -0.0357 -0.0576 -0.7902 -0.0600 -1.9383 0.5659 5 FE1 1s 2.4455 -0.3348 0.0227 0.2604 0.5781 0.1982 4.6303 0.4935 0.7081 3.7489 6 FE1 1s 0.2477 -0.0501 -0.1340 0.2340 0.0628 0.0048 0.1774 0.0154 0.1184 0.4015 7 FE1 2px 0.0002 0.0001 -0.0079 -0.0023 0.0094 0.0373 -0.0040 -0.0074 0.0001 0.0005 8 FE1 2px 0.0013 0.0010 -0.0607 -0.0176 0.0721 0.2868 -0.0309 -0.0565 0.0011 0.0041 9 FE1 2px -0.0006 -0.0212 0.0762 0.0203 -0.0484 -0.2486 0.0300 0.0034 -0.0010 -0.0050 10 FE1 2px 0.0971 0.1346 -0.3725 -0.0763 -0.0126 0.6539 -0.1555 1.0882 0.0144 0.0082 11 FE1 2px -0.1587 0.4100 0.2003 0.0771 -0.2416 0.1007 -0.0054 -0.2093 -0.0164 -0.0053 12 FE1 2pz -0.0009 0.0001 0.0016 -0.0031 -0.0041 0.0016 0.0153 0.0004 0.0181 0.0112 13 FE1 2pz -0.0073 0.0009 0.0122 -0.0237 -0.0316 0.0125 0.1182 0.0030 0.1404 0.0888 14 FE1 2pz 0.0624 -0.0102 -0.0195 0.0395 0.0297 -0.0090 -0.0681 0.0004 -0.2075 -0.0735 15 FE1 2pz -0.8592 0.1581 0.1596 -0.3753 -0.0119 0.0518 0.3245 0.0137 1.2456 -0.9339 16 FE1 2pz -0.4962 0.1426 0.3350 -0.6204 -0.1716 -0.0416 -0.8821 -0.0841 -0.2431 -1.1995 17 FE1 3d0 -0.2406 0.0384 0.0412 -0.0831 -0.0331 -0.0144 -0.2104 -0.0194 0.0865 -0.0336 18 FE1 3d0 0.5985 -0.0981 -0.0971 0.2027 0.0773 0.0357 0.5464 0.0506 -0.1778 0.1882 19 FE1 3d0 -0.6312 0.1782 0.4129 -0.7650 -0.2792 -0.0158 -0.8464 -0.0959 -1.1408 0.1082 20 FE1 3d1+ 0.0147 0.2145 -0.1594 -0.0214 0.2430 0.0303 -0.0212 -0.0339 0.0040 -0.0002 21 FE1 3d1+ -0.0154 -0.5399 0.4839 0.1156 -0.5027 -0.4121 0.0947 -0.0104 -0.0079 0.0004 22 FE1 3d1+ 0.2547 0.6447 0.1664 -0.0942 0.3627 -0.0632 -0.0235 -0.7003 -0.0101 -0.0126 23 FE1 3d2+ 0.0674 -0.0479 0.0083 -0.0653 -0.1511 -0.0065 0.0105 -0.0426 -0.0037 -0.0002 24 FE1 3d2+ -0.1904 0.1607 -0.0549 0.1362 0.3265 0.2515 -0.0564 0.1825 0.0080 0.0007 25 FE1 3d2+ 0.5603 0.6131 0.4387 0.0938 -0.1560 -0.2849 -0.0203 0.3589 -0.0002 -0.0032 26 FE1 4f0 0.0036 -0.0001 -0.0003 0.0002 0.0002 0.0015 0.0131 0.0007 0.0082 0.0087 27 FE1 4f1+ -0.0005 0.0003 0.0038 0.0031 -0.0036 -0.0120 0.0012 0.0047 0.0001 -0.0002 28 FE1 4f2+ -0.0008 -0.0001 0.0030 0.0023 0.0028 0.0126 -0.0022 0.0076 0.0003 0.0001 29 FE1 4f3+ -0.0037 0.0000 -0.0002 -0.0008 0.0011 0.0011 0.0090 0.0006 0.0068 0.0044 30 FE2 1s 0.0304 -0.0064 -0.0089 0.0168 -0.0027 -0.0011 -0.0091 -0.0020 0.0360 0.1774 31 FE2 1s 0.0722 -0.0175 -0.0290 0.0530 -0.0038 -0.0003 -0.0066 -0.0042 0.0792 0.6998 32 FE2 1s 0.1116 -0.0121 0.0049 0.0007 -0.0250 -0.0161 -0.1190 -0.0119 0.1880 -0.5536 33 FE2 1s -0.6555 0.0452 -0.1683 0.2580 0.2768 0.0776 0.7167 0.0965 -1.2987 0.0524 34 FE2 1s -2.2758 0.3836 0.2207 -0.6799 -0.6528 -0.2033 -4.5754 -0.4962 -0.5402 -4.2968 35 FE2 1s -0.2911 0.0403 0.0759 -0.1400 -0.0404 -0.0046 -0.1960 -0.0162 0.0431 -0.2947 36 FE2 2px -0.0032 -0.0044 -0.0075 -0.0044 0.0071 0.0445 -0.0046 -0.0109 0.0006 -0.0014 37 FE2 2px -0.0245 -0.0344 -0.0585 -0.0344 0.0554 0.3477 -0.0363 -0.0855 0.0046 -0.0115 38 FE2 2px 0.0198 0.0450 0.0708 0.0447 -0.0540 -0.3361 0.0316 0.1444 -0.0040 0.0141 39 FE2 2px 0.1029 -0.1689 -0.1406 -0.1174 0.0933 0.2866 0.0602 -1.2784 -0.0136 -0.0102 40 FE2 2px -0.1228 -0.0832 0.0792 0.0837 0.1468 0.1769 -0.0401 0.0922 0.0075 -0.0092 41 FE2 2pz -0.0003 0.0001 0.0003 -0.0008 0.0019 0.0021 0.0215 0.0020 -0.0250 -0.1254 42 FE2 2pz -0.0023 0.0010 0.0026 -0.0061 0.0148 0.0162 0.1689 0.0160 -0.1973 -1.0091 43 FE2 2pz 0.0723 -0.0116 -0.0107 0.0242 -0.0150 -0.0153 -0.1434 -0.0149 0.2867 1.2761 44 FE2 2pz -1.0518 0.1632 0.0500 -0.1975 0.1278 0.0586 0.2594 0.0352 -0.9740 -1.6671 45 FE2 2pz -1.0045 0.1026 -0.0275 -0.0263 -0.0873 -0.0271 -0.9449 -0.0937 -0.0289 -1.0991 46 FE2 3d0 0.1741 -0.0227 -0.0107 0.0272 0.0096 0.0114 0.1659 0.0124 0.0585 0.0190 47 FE2 3d0 -0.5427 0.0750 0.0375 -0.0930 -0.0276 -0.0295 -0.4852 -0.0371 -0.1250 -0.0973 48 FE2 3d0 1.0477 -0.1032 0.0643 -0.0201 0.1242 -0.0143 0.8529 0.0964 -0.7725 -0.0840 49 FE2 3d1+ 0.0511 0.0241 0.0524 0.0364 0.0118 -0.0417 0.0035 0.0188 -0.0001 0.0003 50 FE2 3d1+ -0.1339 -0.1252 -0.2185 -0.1482 0.0048 0.3431 -0.0177 -0.2771 0.0000 -0.0011 51 FE2 3d1+ 0.2619 0.3169 -0.0263 -0.1787 0.1807 -0.1166 -0.0198 -0.7046 -0.0203 -0.0199 52 FE2 3d2+ 0.0198 -0.0329 -0.0387 -0.0062 -0.0591 -0.0099 0.0089 0.0443 -0.0005 0.0025 53 FE2 3d2+ -0.0676 0.0627 0.0771 -0.0120 0.2066 0.1793 -0.0394 -0.2695 -0.0007 -0.0086 54 FE2 3d2+ -0.0265 -0.5743 0.3011 0.3754 -0.3573 -0.4007 0.1890 -0.1074 0.0169 0.0186 55 FE2 4f0 0.0055 -0.0005 -0.0002 0.0005 0.0016 0.0014 0.0165 0.0013 -0.0099 0.0005 56 FE2 4f1+ 0.0007 0.0025 0.0037 0.0027 0.0013 -0.0142 0.0009 0.0048 0.0000 -0.0002 57 FE2 4f2+ 0.0010 0.0017 -0.0049 -0.0026 -0.0039 -0.0102 0.0001 0.0158 0.0001 0.0006 58 FE2 4f3+ 0.0023 -0.0005 -0.0012 0.0025 -0.0009 -0.0013 -0.0110 -0.0009 0.0080 0.0094 59 H1 1s 0.2322 -0.2244 0.0728 0.0921 -0.1853 -0.2285 0.0280 0.0804 0.2954 -0.0383 60 H1 1s -0.5504 0.5015 0.3327 -0.1923 0.2938 -0.7021 0.0553 0.0597 1.0439 -0.1363 61 H23 1s -0.4869 0.2456 -0.1291 -0.0147 0.2139 0.2382 -0.0803 -0.0914 0.5892 -0.0795 62 H23 1s 1.1893 -0.5017 0.0179 -0.4068 -0.5976 0.6790 0.0860 -0.0907 2.0825 -0.2500 63 O1 1s 0.0018 0.0070 -0.1229 -0.0363 0.0492 0.0581 -0.0465 0.0035 -0.2886 0.2575 64 O1 1s 0.0602 -0.1355 -0.0017 -0.0738 -0.0365 0.1797 -0.0667 -0.0317 -0.1978 0.4682 65 O1 2px -0.0494 0.1778 0.1176 0.0243 0.0662 -0.7111 0.0771 0.1408 0.5303 -0.0694 66 O1 2px -0.0113 -0.0880 -0.5149 -0.0932 0.1565 1.5292 -0.1845 -0.3208 -1.6293 0.1131 67 O1 2px 0.4675 -0.3664 -0.2735 -0.0582 -0.0962 0.1252 -0.0007 0.0335 -0.7845 0.0592 68 O1 2pz 0.1548 0.0856 -0.0765 0.1100 -0.2071 0.1085 -0.5862 0.7357 0.0059 -0.0530 69 O1 2pz -0.3773 -0.3091 0.2417 -0.2813 0.2137 -0.2124 1.0219 -1.4545 -0.0091 0.0370 70 O1 2pz -0.6504 -0.0743 -0.1810 0.2480 -0.4678 0.0581 -1.4695 0.3305 -0.1590 -0.4911 71 O1 3d0 -0.0359 0.0287 0.0115 -0.0061 0.0347 0.0518 -0.0221 -0.0163 -0.0078 0.2338 72 O1 3d1+ -0.0268 -0.0311 0.0247 -0.0169 -0.0292 -0.0159 0.0561 -0.1169 0.0025 0.1344 73 O1 3d2+ 0.0345 -0.0155 0.0212 0.0223 -0.0098 -0.0716 0.0090 0.0182 0.0575 0.1085 74 O23 1s -0.0376 -0.0053 0.1038 0.0782 -0.0138 -0.0614 -0.0565 -0.0044 -0.5697 0.5076 75 O23 1s -0.1064 0.1577 0.0429 0.0116 0.0610 -0.1819 -0.0906 0.0219 -0.3771 0.9202 76 O23 2px -0.0542 0.0889 -0.9690 -0.4716 -0.0856 -0.6386 0.0293 0.0604 -0.5320 0.0687 77 O23 2px 0.0325 -0.0009 1.4162 0.6469 0.2179 1.0752 -0.0643 -0.1183 1.6375 -0.1121 78 O23 2px 0.8162 -0.3716 -0.4081 -0.0604 -0.5522 -0.7816 0.1988 0.2226 0.7948 -0.0259 79 O23 2py -0.1975 0.1546 0.6048 0.4643 0.2405 -0.4539 -0.0040 0.1463 -0.9022 0.1194 80 O23 2py 0.2058 -0.0803 -1.2003 -0.8801 -0.2138 1.1503 -0.0547 -0.3592 2.8003 -0.1968 81 O23 2py 0.2185 -0.2364 -0.0794 -0.0518 0.0925 0.5883 -0.0481 -0.1091 1.3605 -0.0890 82 O23 2pz 0.3369 -0.1983 -0.0454 0.2092 0.0589 -0.2977 -0.9679 -0.8604 0.0000 -0.1079 83 O23 2pz -0.7593 0.5489 0.0489 -0.4080 0.0315 0.5377 1.6283 1.6764 0.0161 0.0879 84 O23 2pz -0.5810 0.2378 0.0336 -0.1945 -0.1787 -0.2913 -3.0913 -0.8314 -0.3562 -1.0176 85 O23 3d2- -0.0523 0.0303 -0.0826 -0.0419 0.0120 0.0651 -0.0115 -0.0283 0.0955 0.1819 86 O23 3d1- 0.0409 -0.0501 0.0201 0.0150 -0.0393 -0.0299 -0.0601 -0.1296 -0.0143 -0.2305 87 O23 3d0 0.0345 -0.0241 0.0042 -0.0215 -0.0414 -0.0553 -0.0170 0.0128 -0.0177 0.4692 88 O23 3d1+ 0.0320 -0.0071 0.0010 -0.0053 -0.0390 -0.0156 -0.0355 -0.0314 -0.0083 -0.1217 89 O23 3d2+ 0.0346 0.0172 -0.0846 -0.0490 -0.0036 -0.0352 0.0023 -0.0089 -0.0560 -0.1136 90 N12 1s 0.0078 -0.0117 0.0008 0.0191 0.0120 -0.0103 0.0029 0.0089 -0.0122 0.0003 91 N12 2px 0.1927 0.9622 -0.1172 0.4424 -0.4666 0.1155 0.0632 -0.2600 0.0625 -0.0071 92 N12 2px -0.4179 -1.1326 0.0071 -0.4770 0.4425 -0.2076 -0.1174 0.0494 -0.1943 -0.0404 93 N12 2py -0.1774 -0.6577 -0.3041 0.3677 -0.0907 -0.0485 0.0499 0.0716 0.1219 -0.0110 94 N12 2py 0.0877 0.6294 0.4886 -0.3131 -0.0188 -0.0068 -0.2214 0.1529 -0.3543 -0.0760 95 N12 2pz 0.0461 0.1416 0.5240 -0.9865 0.0827 0.0069 -0.2165 0.0240 -0.0343 -0.0098 96 N12 2pz 0.1330 -0.4005 -0.7734 1.2327 -0.1262 -0.0394 0.0390 0.1684 0.2939 -0.0772 97 N3 1s -0.0023 0.0086 -0.0136 0.0007 -0.0019 0.0116 0.0003 -0.0077 -0.0052 0.0000 98 N3 2px -0.1891 -0.0214 0.0795 -0.1115 -0.7239 0.0142 0.0681 -0.1021 -0.1005 0.0092 99 N3 2px 0.3542 -0.1515 0.0644 0.1427 0.5233 -0.1205 0.0471 0.2138 0.2261 0.0407 100 N3 2pz -0.0831 -0.0025 0.0997 -0.0613 -0.2351 -0.0354 -0.0140 -0.0253 -0.0089 -0.0019 101 N3 2pz 0.1496 0.1626 -0.1341 0.3140 0.3415 0.0287 -0.0702 -0.1855 0.1386 -0.0485 102 N45 1s -0.0101 0.0011 0.0099 0.0080 -0.0014 -0.0126 0.0049 -0.0015 -0.0104 0.0032 103 N45 2px -0.0223 -0.3103 -0.0483 0.0669 -0.0461 0.1324 -0.0351 0.1135 0.0624 0.0660 104 N45 2px 0.2120 0.5269 -0.0812 -0.1388 0.1201 -0.1490 0.0913 0.0778 -0.1522 0.1094 105 N45 2py -0.1893 0.1647 -0.1029 0.0209 0.0085 -0.0184 -0.0367 -0.0355 0.0990 0.1143 106 N45 2py 0.4545 -0.3965 0.2575 0.1938 -0.0788 -0.1367 0.2913 -0.0625 -0.2344 0.2026 107 N45 2pz -0.4336 0.0107 -0.0656 0.1644 -0.0193 -0.0128 -0.1207 0.0085 0.0109 -0.0912 108 N45 2pz 0.7589 -0.1066 0.1439 -0.0942 -0.0197 0.0321 -0.0512 0.1655 -0.2324 0.0534 109 N6 1s -0.0097 -0.0009 -0.0103 -0.0048 0.0042 0.0122 -0.0013 0.0026 -0.0045 0.0009 110 N6 2px 0.3167 -0.0229 -0.0306 -0.0737 -0.0242 0.0395 -0.0007 0.0324 -0.0611 -0.0687 111 N6 2px -0.3954 0.0093 0.1215 0.1092 -0.0505 -0.1628 -0.0647 -0.0630 0.1413 -0.1024 112 N6 2pz -0.5118 0.0167 -0.0764 0.0667 0.0575 0.0146 -0.0486 -0.0121 0.0092 -0.0444 113 N6 2pz 0.7681 0.0178 0.0233 -0.1421 -0.0713 -0.1015 -0.0280 -0.1897 -0.1316 0.0206 Orbital 81 Energy 2.1943 1 FE1 1s 0.0002 2 FE1 1s 0.0008 3 FE1 1s -0.0013 4 FE1 1s -0.0066 5 FE1 1s 0.1163 6 FE1 1s 0.0068 7 FE1 2px -0.0428 8 FE1 2px -0.3391 9 FE1 2px 0.4189 10 FE1 2px -1.0191 11 FE1 2px -0.2914 12 FE1 2pz 0.0007 13 FE1 2pz 0.0055 14 FE1 2pz -0.0055 15 FE1 2pz -0.0052 16 FE1 2pz -0.0244 17 FE1 3d0 -0.0014 18 FE1 3d0 0.0059 19 FE1 3d0 -0.0181 20 FE1 3d1+ -0.0554 21 FE1 3d1+ 0.2576 22 FE1 3d1+ 0.2894 23 FE1 3d2+ 0.0226 24 FE1 3d2+ -0.1143 25 FE1 3d2+ -0.1673 26 FE1 4f0 0.0002 27 FE1 4f1+ 0.0111 28 FE1 4f2+ -0.0110 29 FE1 4f3+ 0.0000 30 FE2 1s 0.0007 31 FE2 1s 0.0029 32 FE2 1s -0.0035 33 FE2 1s 0.0113 34 FE2 1s -0.1151 35 FE2 1s -0.0074 36 FE2 2px 0.1260 37 FE2 2px 1.0170 38 FE2 2px -1.2829 39 FE2 2px 1.3242 40 FE2 2px 0.4046 41 FE2 2pz -0.0014 42 FE2 2pz -0.0109 43 FE2 2pz 0.0137 44 FE2 2pz -0.0088 45 FE2 2pz -0.0289 46 FE2 3d0 0.0013 47 FE2 3d0 -0.0051 48 FE2 3d0 0.0431 49 FE2 3d1+ -0.0116 50 FE2 3d1+ 0.0308 51 FE2 3d1+ 0.3951 52 FE2 3d2+ -0.0481 53 FE2 3d2+ 0.1127 54 FE2 3d2+ 0.5284 55 FE2 4f0 -0.0001 56 FE2 4f1+ -0.0027 57 FE2 4f2+ -0.0109 58 FE2 4f3+ -0.0002 59 H1 1s 0.1005 60 H1 1s 0.2521 61 H23 1s -0.1088 62 H23 1s -0.2607 63 O1 1s -0.1853 64 O1 1s -0.4249 65 O1 2px 0.1496 66 O1 2px -0.3907 67 O1 2px -0.2420 68 O1 2pz -0.0135 69 O1 2pz 0.2963 70 O1 2pz 0.6673 71 O1 3d0 -0.1346 72 O1 3d1+ -0.2279 73 O1 3d2+ -0.0247 74 O23 1s 0.1915 75 O23 1s 0.4362 76 O23 2px 0.0791 77 O23 2px -0.2019 78 O23 2px -0.1082 79 O23 2py 0.1365 80 O23 2py -0.3621 81 O23 2py -0.2289 82 O23 2pz 0.0116 83 O23 2pz -0.2952 84 O23 2pz -0.7642 85 O23 3d2- 0.1443 86 O23 3d1- 0.0869 87 O23 3d0 0.1478 88 O23 3d1+ -0.6044 89 O23 3d2+ 0.1876 90 N12 1s 0.0012 91 N12 2px 0.0347 92 N12 2px -0.0173 93 N12 2py -0.0195 94 N12 2py 0.0036 95 N12 2pz -0.0001 96 N12 2pz -0.0430 97 N3 1s -0.0011 98 N3 2px 0.0001 99 N3 2px 0.0049 100 N3 2pz 0.0012 101 N3 2pz 0.0404 102 N45 1s -0.0004 103 N45 2px 0.0131 104 N45 2px -0.2382 105 N45 2py 0.0451 106 N45 2py 0.1641 107 N45 2pz -0.0418 108 N45 2pz -0.0175 109 N6 1s 0.0010 110 N6 2px 0.0461 111 N6 2px -0.0022 112 N6 2pz 0.0367 113 N6 2pz 0.0422 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2874 -2.9711 -1.5356 -0.9134 -0.8428 -0.7869 -0.7707 -0.7319 -0.7150 -0.8894 1 FE1 2py -0.0001 0.1108 -0.0048 0.0060 -0.0017 -0.0095 -0.0028 0.0054 -0.0001 0.0002 2 FE1 2py -0.0005 0.7329 -0.0334 0.0422 -0.0121 -0.0678 -0.0202 0.0382 -0.0006 0.0014 3 FE1 2py 0.0000 0.3970 -0.0119 0.0185 -0.0109 -0.0314 -0.0174 0.0476 -0.0002 -0.0011 4 FE1 2py -0.0040 0.0063 0.0164 -0.0062 0.0483 0.0874 -0.0249 -0.0029 0.0021 -0.0084 5 FE1 2py 0.0000 0.0004 -0.0016 -0.0120 -0.0369 0.0463 0.1212 -0.2379 0.0007 0.0129 6 FE1 3d2- -0.0002 0.0006 -0.0092 0.0153 0.0037 -0.0327 0.0505 -0.0183 -0.0012 -0.8157 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0034 0.0022 -0.0154 0.0471 -0.0301 -0.0008 -0.2509 8 FE1 3d2- 0.0037 -0.0006 -0.0056 0.0321 0.0716 -0.0044 -0.0176 -0.0850 0.0002 0.0029 9 FE1 3d1- 0.0000 0.0002 -0.0136 0.0421 -0.0065 -0.0315 0.0187 -0.0489 -0.0003 0.3154 10 FE1 3d1- 0.0011 0.0011 -0.0108 0.0192 -0.0060 -0.0155 0.0234 -0.0662 -0.0003 0.1081 11 FE1 3d1- -0.0009 0.0001 0.0042 -0.0107 -0.0535 -0.0083 0.1350 -0.2065 -0.0013 0.0270 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 0.0012 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1128 -0.0001 -0.0045 0.0062 -0.0094 0.0082 -0.0011 0.0005 0.0002 -0.0007 16 FE2 2py -0.7497 -0.0009 -0.0314 0.0447 -0.0674 0.0593 -0.0076 0.0037 0.0014 -0.0054 17 FE2 2py -0.3818 -0.0005 -0.0076 0.0096 -0.0471 0.0176 0.0043 0.0090 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0319 -0.0650 0.0536 -0.1218 0.0604 -0.0572 -0.0127 0.0247 19 FE2 2py 0.0005 0.0001 -0.0012 0.0164 0.2614 -0.0339 -0.1052 0.0072 -0.0014 -0.0069 20 FE2 3d2- -0.0011 0.0002 -0.0135 0.0404 0.0647 0.0769 0.0198 0.0340 -0.0007 0.0060 21 FE2 3d2- 0.0001 -0.0001 -0.0105 0.0234 0.0613 0.0441 0.0071 0.0250 0.0001 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0017 0.0204 0.0724 0.0323 0.0467 -0.0870 -0.0049 0.0063 23 FE2 3d1- 0.0028 0.0001 0.0212 -0.0927 -0.0727 -0.0575 0.0516 0.0093 -0.0026 -0.0300 24 FE2 3d1- 0.0017 0.0005 0.0164 -0.0538 -0.0818 -0.0275 0.0436 0.0070 -0.0011 -0.0016 25 FE2 3d1- 0.0002 -0.0004 0.0068 -0.0499 -0.1861 -0.0202 0.1365 -0.0573 -0.0117 0.0232 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0011 0.0017 0.0017 0.0011 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0016 0.0006 0.0006 -0.0002 0.0001 0.0000 -0.0002 29 H23 1s -0.0004 0.0001 -0.1607 -0.3185 0.0343 0.0175 -0.0640 -0.0398 0.0001 0.0035 30 H23 1s -0.0033 0.0008 -0.0169 -0.1384 -0.1274 -0.0047 -0.0553 0.1179 -0.0046 -0.0050 31 O1 2py -0.0004 0.0006 0.0039 -0.0648 0.1139 0.0608 0.4007 0.2098 0.3564 0.0497 32 O1 2py -0.0009 0.0012 0.0010 -0.0488 0.0835 0.0506 0.3262 0.1882 0.3009 0.0502 33 O1 2py -0.0007 -0.0003 0.0008 -0.0172 -0.1144 -0.0021 0.0459 0.1725 0.0845 0.0045 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 -0.0001 0.0000 0.0018 0.0013 0.0038 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0016 -0.0018 -0.0014 36 O23 1s -0.0032 0.0063 0.6243 -0.0923 -0.0195 0.0238 -0.0521 0.0061 0.0030 -0.0133 37 O23 1s 0.0082 -0.0074 -0.7410 0.1459 -0.0705 -0.0512 0.1153 0.1291 -0.0089 0.0324 38 O23 2px 0.0025 -0.0033 0.0204 0.3967 -0.1273 -0.0870 -0.2674 -0.1479 0.6205 -0.0418 39 O23 2px 0.0007 -0.0027 0.0026 0.3256 -0.1221 -0.0760 -0.2176 -0.1113 0.5187 -0.0409 40 O23 2px 0.0001 -0.0002 0.0104 0.0647 -0.0164 -0.0073 -0.0479 -0.0601 0.1399 -0.0062 41 O23 2py 0.0033 -0.0045 0.0439 0.5595 0.0108 -0.0020 0.3182 0.1575 -0.3603 0.0276 42 O23 2py 0.0002 -0.0021 0.0100 0.4666 -0.0467 -0.0056 0.2584 0.1788 -0.3050 0.0309 43 O23 2py -0.0044 -0.0010 0.0211 0.0812 -0.2260 -0.0155 0.0136 0.2470 -0.0869 0.0010 44 O23 2pz -0.0039 -0.0052 0.0067 -0.0576 -0.0316 -0.7760 0.1652 -0.0786 -0.0112 0.0618 45 O23 2pz -0.0058 -0.0048 0.0087 -0.0373 0.0190 -0.6420 0.0950 -0.0324 -0.0065 0.0612 46 O23 2pz -0.0078 0.0012 0.0031 -0.0230 -0.2073 -0.0666 0.2442 -0.1980 -0.0025 0.0346 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0164 0.0011 0.0010 -0.0012 -0.0001 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0030 0.0046 -0.0007 -0.0049 0.0026 0.0020 -0.0019 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0028 0.0045 0.0037 0.0045 -0.0002 -0.0023 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 -0.0014 -0.0007 0.0032 -0.0032 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0118 -0.0009 -0.0004 0.0026 0.0014 -0.0061 0.0011 52 N12 1s -0.0001 0.0020 -0.0004 0.0020 0.0042 0.0194 0.0558 -0.1270 0.0001 0.0033 53 N12 2px 0.0000 -0.0014 -0.0001 -0.0049 -0.0137 -0.0523 -0.1385 0.3190 0.0019 -0.0180 54 N12 2px -0.0015 -0.0011 0.0030 -0.0124 -0.0243 -0.0475 -0.1335 0.3244 -0.0044 -0.0137 55 N12 2py 0.0000 -0.0023 0.0004 -0.0085 -0.0232 -0.0829 -0.2394 0.5445 -0.0018 -0.0193 56 N12 2py -0.0005 -0.0036 -0.0041 -0.0043 -0.0276 -0.1133 -0.3021 0.6834 0.0011 -0.0387 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0211 -0.0743 -0.2026 0.4514 -0.0003 -0.0115 58 N12 2pz 0.0001 -0.0022 -0.0020 0.0003 -0.0032 -0.0670 -0.2485 0.5388 -0.0001 -0.0359 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0002 0.0036 0.0001 -0.0036 0.0013 0.0057 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0092 -0.0172 -0.0345 0.0612 -0.0022 -0.0076 61 N45 1s -0.0020 0.0000 -0.0008 0.0175 0.1320 -0.0087 -0.0362 -0.0106 0.0007 -0.0031 62 N45 2px 0.0012 0.0000 0.0005 -0.0417 -0.3303 0.0277 0.0877 0.0292 0.0012 0.0067 63 N45 2px 0.0032 0.0004 0.0013 -0.0397 -0.3273 0.0129 0.0641 0.0460 0.0025 0.0052 64 N45 2py 0.0018 0.0000 0.0016 -0.0726 -0.5662 0.0385 0.1500 0.0474 -0.0041 0.0124 65 N45 2py 0.0050 -0.0002 -0.0040 -0.0808 -0.7251 0.0623 0.1896 0.0597 -0.0056 0.0171 66 N45 2pz -0.0018 0.0000 -0.0007 0.0572 0.4649 -0.0360 -0.1165 -0.0372 0.0018 -0.0082 67 N45 2pz -0.0008 0.0001 -0.0043 0.0713 0.5001 -0.0233 -0.1812 -0.0240 0.0084 -0.0188 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0037 -0.0048 -0.0013 -0.0016 0.0015 0.0003 69 N6 2py -0.0008 -0.0005 -0.0031 -0.0043 -0.0685 0.0197 0.0363 -0.0100 -0.0008 0.0038 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2195 -0.8406 -1.1495 -0.1630 -0.1321 -0.0826 -0.0566 -0.0295 -0.0220 -0.0151 1 FE1 2py -0.0007 0.0017 -0.0001 -0.0019 0.0017 -0.0025 -0.0006 0.0012 0.0001 0.0005 2 FE1 2py -0.0047 0.0121 -0.0011 -0.0138 0.0124 -0.0178 -0.0042 0.0085 0.0006 0.0036 3 FE1 2py -0.0017 -0.0060 -0.0021 0.0078 -0.0003 -0.0154 0.0007 0.0125 0.0026 -0.0033 4 FE1 2py 0.0022 -0.0316 0.0420 -0.2824 0.0789 0.5085 0.2211 -0.2289 -0.0351 0.1786 5 FE1 2py -0.0055 0.0582 -0.0063 0.1757 -2.2951 -0.2307 -1.1880 -0.3632 -0.0691 0.4285 6 FE1 3d2- 0.0054 -0.3362 -0.0262 0.0145 0.0014 0.0143 0.0190 0.0006 -0.0048 -0.0491 7 FE1 3d2- 0.0024 -0.0937 -0.0138 0.0145 -0.0116 -0.0232 -0.0141 -0.0160 -0.0037 -0.0286 8 FE1 3d2- -0.0019 0.0498 0.0384 -0.0679 0.2717 0.4582 0.3560 0.4909 0.0313 -0.0765 9 FE1 3d1- -0.0260 -0.8250 0.0107 0.0060 0.0217 0.0218 0.0287 0.0100 0.0033 0.0468 10 FE1 3d1- -0.0116 -0.2583 0.0020 0.0179 -0.0017 -0.0100 0.0008 0.0065 0.0038 0.0325 11 FE1 3d1- 0.0015 0.1051 -0.0492 0.0652 0.3091 -0.2381 0.0370 -0.1144 -0.0171 -0.0864 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 0.0019 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0005 0.0001 0.0021 -0.0038 -0.0004 -0.0019 -0.0020 0.0046 0.0008 0.0035 16 FE2 2py -0.0037 0.0007 0.0152 -0.0280 -0.0032 -0.0139 -0.0147 0.0341 0.0058 0.0261 17 FE2 2py 0.0013 -0.0012 -0.0086 0.0064 -0.0106 -0.0030 -0.0037 0.0034 0.0041 0.0210 18 FE2 2py 0.0081 0.0346 -0.0428 -0.2148 0.2424 0.3495 0.3328 -0.0429 -0.0478 -0.3900 19 FE2 2py 0.0004 -0.0087 0.0634 1.5849 1.3946 -1.0611 -0.0283 1.6050 0.0743 -0.6134 20 FE2 3d2- -0.7294 0.0159 -0.5385 0.0082 0.0006 0.0515 -0.0290 -0.0219 0.0012 0.0106 21 FE2 3d2- -0.1718 -0.0023 -0.1107 0.0118 0.0166 -0.0099 -0.0057 -0.0036 0.0035 -0.0094 22 FE2 3d2- 0.0106 0.0371 0.0381 -0.1111 -0.2891 0.2131 0.0510 0.1353 -0.0645 0.1759 23 FE2 3d1- -0.5364 0.0136 0.7330 0.0227 0.0250 -0.0043 -0.0335 -0.0228 -0.0019 -0.0058 24 FE2 3d1- -0.1264 0.0023 0.1548 -0.0221 0.0089 0.0454 -0.0028 -0.0127 0.0017 0.0049 25 FE2 3d1- 0.0199 0.0412 -0.1193 0.2609 0.1509 -0.1796 0.0567 0.2650 -0.0484 -0.0847 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0009 0.0001 0.0010 0.0005 0.0006 0.0010 -0.0007 -0.0025 -0.0005 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0007 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 0.0006 29 H23 1s 0.0094 -0.0404 -0.0410 0.0007 0.0098 -0.0523 -0.0740 -0.0322 -0.0059 -0.0420 30 H23 1s 0.0099 -0.0747 -0.0756 -0.2418 0.0374 0.6696 0.5890 -0.2079 0.0176 0.1651 31 O1 2py 0.0593 -0.0119 0.0042 -0.0464 0.0328 0.0699 -0.0237 0.0734 -0.0463 -0.0380 32 O1 2py 0.0560 -0.0166 0.0030 -0.0063 0.0236 0.0944 -0.0243 0.1383 -0.0851 -0.0702 33 O1 2py 0.0068 -0.0452 -0.0408 -0.3006 0.1571 -0.2416 0.1080 -0.9772 0.3937 0.2674 34 O1 3d2- 0.0005 -0.0004 0.0003 -0.0014 0.0006 -0.0026 -0.0021 -0.0010 0.0020 0.0017 35 O1 3d1- 0.0002 0.0001 -0.0001 -0.0003 -0.0015 0.0016 -0.0040 0.0003 -0.0019 0.0056 36 O23 1s 0.0043 -0.0747 -0.0716 -0.0520 0.0306 -0.0765 -0.0819 0.0230 -0.0018 -0.0108 37 O23 1s 0.0028 0.1265 0.0968 0.3470 -0.1673 0.0121 0.0756 -0.0432 -0.0202 -0.0142 38 O23 2px -0.0629 0.0533 0.0491 0.0087 -0.0020 -0.1331 -0.0585 -0.0911 -0.0759 -0.0161 39 O23 2px -0.0593 0.0679 0.0492 -0.0738 0.0308 -0.1094 -0.0587 -0.1711 -0.1537 -0.0280 40 O23 2px -0.0026 0.0419 0.0257 -0.2878 0.0031 1.5705 1.2349 0.4992 0.5663 0.3061 41 O23 2py 0.0153 0.0682 0.0937 -0.0912 0.0676 -0.0963 -0.1662 -0.0425 0.0287 -0.0995 42 O23 2py 0.0148 0.0836 0.0924 -0.1655 0.1048 -0.0279 -0.1945 -0.1073 0.0501 -0.1676 43 O23 2py 0.0081 -0.0172 -0.0402 -0.9981 0.3187 2.4028 2.5802 -0.6316 -0.2126 0.9335 44 O23 2pz -0.0330 0.0935 -0.1549 -0.0730 -0.0832 -0.0172 -0.0255 0.1075 0.0120 -0.0334 45 O23 2pz -0.0325 0.0974 -0.1348 -0.1059 -0.0923 -0.0001 -0.0407 0.1418 0.0263 -0.0438 46 O23 2pz -0.0011 0.0999 -0.0982 -0.0962 -1.0158 0.0082 -0.3718 -1.0560 -0.1735 1.0408 47 O23 3d2- 0.0009 -0.0040 -0.0025 0.0038 -0.0022 0.0019 0.0033 -0.0036 -0.0015 0.0018 48 O23 3d1- -0.0004 -0.0052 0.0029 -0.0010 -0.0027 0.0015 -0.0002 0.0021 0.0029 -0.0010 49 O23 3d0 -0.0006 0.0021 0.0030 -0.0068 0.0027 -0.0038 0.0002 0.0044 0.0005 0.0048 50 O23 3d1+ -0.0003 -0.0030 0.0016 -0.0004 0.0002 -0.0013 0.0045 0.0009 -0.0047 -0.0051 51 O23 3d2+ 0.0000 0.0019 0.0019 -0.0038 0.0020 -0.0039 -0.0040 0.0019 -0.0027 0.0006 52 N12 1s -0.0017 0.0203 -0.0016 -0.0106 0.0133 -0.0070 0.0029 0.0004 -0.0003 0.0094 53 N12 2px 0.0036 -0.0591 0.0023 -0.0010 0.0422 -0.0211 0.0184 -0.0349 0.0265 0.1957 54 N12 2px 0.0037 -0.0986 -0.0075 0.0059 0.1316 -0.1644 -0.0226 -0.2108 0.0308 0.6168 55 N12 2py 0.0060 -0.1061 0.0058 0.0198 -0.0057 0.0350 0.0325 -0.0052 -0.0013 -0.0221 56 N12 2py 0.0063 -0.2016 0.0082 -0.0426 0.2105 0.1612 0.1582 -0.0766 0.0155 -0.0199 57 N12 2pz 0.0038 -0.0882 0.0039 -0.0041 0.0259 0.0384 0.0279 0.0403 -0.0177 -0.1827 58 N12 2pz 0.0049 -0.1655 0.0187 -0.0732 0.1743 0.1994 0.1362 0.1139 -0.0318 -0.5380 59 N3 2py -0.0001 -0.0018 0.0008 0.0097 -0.0347 0.0296 -0.0017 0.0162 -0.0046 -0.1368 60 N3 2py -0.0002 -0.0150 0.0099 -0.0261 0.0082 0.2080 0.0999 0.1224 -0.0329 -0.4035 61 N45 1s -0.0033 -0.0007 0.0287 -0.0271 -0.0048 -0.0040 0.0033 0.0162 0.0033 0.0071 62 N45 2px 0.0045 0.0001 -0.0808 -0.0494 -0.0487 -0.0919 0.1500 0.0064 0.3015 -0.0535 63 N45 2px 0.0075 -0.0092 -0.0977 -0.1650 -0.0869 -0.3051 0.4875 -0.0059 0.9564 -0.2567 64 N45 2py 0.0144 0.0021 -0.1407 0.0443 -0.0027 0.0564 0.0849 -0.2731 -0.1936 -0.0509 65 N45 2py 0.0174 0.0046 -0.2174 -0.0922 -0.0537 0.1844 0.3509 -0.8851 -0.6113 -0.2531 66 N45 2pz -0.0140 -0.0009 0.1129 0.0031 -0.0162 -0.1439 0.2159 -0.1252 -0.0128 -0.1091 67 N45 2pz -0.0141 -0.0154 0.1749 0.0225 0.0209 -0.2952 0.6453 -0.3811 -0.0059 -0.3435 68 N6 2py 0.0033 0.0009 0.0000 0.0627 0.0439 0.1225 -0.0866 -0.1552 0.1611 -0.0394 69 N6 2py 0.0018 0.0100 -0.0221 0.0924 0.0617 0.4193 -0.2359 -0.4651 0.4954 -0.1054 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0085 0.0290 0.0337 0.0729 0.0800 0.1050 0.1449 0.1905 0.2286 0.2533 1 FE1 2py 0.0032 0.0010 -0.0011 0.0038 -0.0021 -0.0017 -0.0142 -0.0099 0.0034 0.0013 2 FE1 2py 0.0231 0.0076 -0.0081 0.0276 -0.0150 -0.0123 -0.1035 -0.0721 0.0250 0.0094 3 FE1 2py -0.0141 -0.0002 -0.0136 0.0333 -0.0257 -0.0041 -0.0837 -0.0596 0.0481 0.0214 4 FE1 2py 0.2658 -0.0010 0.4284 -0.7353 0.4792 0.2509 1.2700 0.7247 -0.7746 -0.5721 5 FE1 2py 1.6837 0.3897 0.2573 -0.2189 0.7660 -0.7478 -0.5154 -0.2842 0.6541 0.1709 6 FE1 3d2- -0.0154 -0.0115 0.0328 -0.0085 0.0002 0.0050 -0.0315 -0.0323 0.0293 -0.0840 7 FE1 3d2- -0.0229 -0.0112 0.0591 -0.0075 0.0042 -0.0138 0.0046 0.0266 0.0611 -0.1229 8 FE1 3d2- 0.1602 0.0623 -0.9674 0.2416 -0.2584 0.1869 0.4157 -0.0566 -0.5687 2.6541 9 FE1 3d1- 0.0202 0.0080 -0.0015 0.0040 0.0032 -0.0134 -0.0464 -0.0065 0.0315 0.0859 10 FE1 3d1- 0.0128 0.0088 -0.0305 0.0188 -0.0055 -0.0175 0.0396 0.0383 -0.0024 0.1033 11 FE1 3d1- -0.3432 -0.0947 0.7047 -0.1508 0.1597 -0.0017 -0.1026 0.3866 0.5367 -1.9471 12 FE1 4f3- 0.0006 -0.0015 0.0005 0.0001 0.0016 0.0003 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0009 -0.0004 -0.0002 0.0000 -0.0011 -0.0008 0.0024 -0.0001 14 FE1 4f1- 0.0010 0.0000 0.0011 0.0002 -0.0004 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0055 0.0001 -0.0064 -0.0076 -0.0049 0.0172 -0.0058 0.0010 0.0012 -0.0079 16 FE2 2py 0.0406 0.0007 -0.0473 -0.0564 -0.0362 0.1272 -0.0427 0.0076 0.0087 -0.0591 17 FE2 2py 0.0290 -0.0016 -0.0136 -0.0325 -0.0288 0.0706 -0.0315 0.0154 0.0246 -0.0316 18 FE2 2py -0.7495 -0.0178 0.1813 0.9551 0.2956 -1.5431 0.5049 -0.3743 -0.5357 0.5550 19 FE2 2py -0.0746 -0.0773 -1.4506 0.1305 -0.3336 0.3151 0.4326 0.6071 -0.0835 0.3210 20 FE2 3d2- -0.0149 -0.0059 -0.0230 0.0014 -0.0351 0.0338 0.0413 -0.0750 0.0356 0.0072 21 FE2 3d2- -0.0293 -0.0096 -0.0225 0.0228 -0.0385 0.0012 0.0598 -0.0349 0.0458 0.0355 22 FE2 3d2- 0.6488 0.2072 0.7273 -0.3787 1.0642 -0.6225 -1.4081 1.7871 -0.7177 -1.0019 23 FE2 3d1- -0.0157 -0.0001 0.0132 0.0135 0.0056 -0.0277 0.0294 -0.0747 -0.0035 0.0096 24 FE2 3d1- -0.0022 -0.0065 -0.0332 -0.0068 -0.0478 0.0624 0.0019 -0.0561 0.0252 -0.0181 25 FE2 3d1- 0.2745 0.1202 0.2866 -0.3019 0.8235 -0.3613 -0.6306 1.3226 -0.8808 -0.5407 26 FE2 4f3- 0.0003 0.0008 0.0011 -0.0003 0.0011 0.0000 -0.0002 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0003 -0.0001 0.0012 -0.0017 0.0009 -0.0005 -0.0021 0.0019 28 FE2 4f1- 0.0000 -0.0002 -0.0009 0.0005 -0.0017 0.0012 -0.0008 0.0018 0.0023 0.0009 29 H23 1s 0.0116 0.0056 -0.0431 -0.0332 0.0383 0.0144 0.0041 -0.1552 -0.2317 -0.0984 30 H23 1s -0.2079 0.0186 0.0546 -0.1101 0.1499 0.2325 -0.0197 -2.0489 -3.4017 -1.0852 31 O1 2py 0.0662 0.0604 -0.0685 0.0234 0.0428 0.0302 0.0100 -0.0951 0.0974 -0.0967 32 O1 2py 0.1038 0.1310 -0.1717 0.0942 0.1097 0.0709 0.0745 -0.2150 0.2716 -0.2454 33 O1 2py -1.1108 -0.9576 0.9719 -0.5635 -1.7485 0.2632 -0.0629 -0.8067 0.1772 -0.7377 34 O1 3d2- 0.0002 -0.0036 0.0007 -0.0035 -0.0094 0.0049 -0.0066 -0.0109 0.0052 -0.0091 35 O1 3d1- -0.0018 -0.0035 -0.0037 -0.0014 -0.0006 0.0055 0.0068 -0.0009 0.0001 0.0064 36 O23 1s 0.0687 0.0155 -0.0469 -0.0150 0.0002 0.0365 -0.0601 -0.0826 -0.0289 -0.0531 37 O23 1s -0.1709 -0.0288 0.2741 0.1018 0.1734 -0.4655 0.6937 0.6986 0.3685 0.4473 38 O23 2px -0.0853 0.0980 0.0381 0.0660 0.1055 0.0411 0.0246 0.0021 -0.2547 0.0552 39 O23 2px -0.1580 0.2466 0.1377 0.1796 0.3506 0.1349 0.0420 -0.0442 -0.7972 0.1437 40 O23 2px 0.7433 -0.9855 -0.3693 -1.4310 -0.6566 -1.6011 -0.3102 0.1261 -2.0340 0.2056 41 O23 2py 0.0585 -0.0377 -0.0912 -0.0669 0.0456 -0.0756 0.0418 -0.1704 -0.2795 -0.0882 42 O23 2py 0.1052 -0.0871 -0.1552 -0.2071 0.1371 -0.2103 0.1761 -0.4616 -0.9156 -0.2281 43 O23 2py -1.7833 0.3261 1.5783 0.9816 -0.1031 1.5736 -0.3637 -1.7086 -2.5974 -1.2425 44 O23 2pz -0.1015 -0.0245 -0.1416 0.0309 -0.0840 0.0812 0.0011 0.1568 -0.0598 -0.1473 45 O23 2pz -0.1347 -0.0409 -0.3350 0.1244 -0.2585 0.1691 0.0132 0.3593 -0.1481 -0.3613 46 O23 2pz 1.9492 0.2953 3.3540 -3.0840 2.7284 0.3390 -0.8252 0.5881 0.5604 -2.2361 47 O23 3d2- -0.0048 0.0026 0.0019 0.0015 0.0030 0.0081 -0.0017 -0.0122 -0.0201 -0.0054 48 O23 3d1- -0.0058 0.0029 -0.0055 0.0098 -0.0064 -0.0076 -0.0046 0.0027 -0.0016 0.0004 49 O23 3d0 0.0069 0.0020 0.0002 0.0001 -0.0009 0.0034 -0.0141 0.0139 0.0009 0.0165 50 O23 3d1+ 0.0003 -0.0063 0.0003 0.0101 -0.0004 -0.0096 -0.0107 0.0027 -0.0012 -0.0070 51 O23 3d2+ 0.0006 0.0059 0.0003 0.0075 -0.0001 0.0127 -0.0056 -0.0070 0.0200 -0.0080 52 N12 1s 0.0202 0.0067 -0.0021 0.0044 0.0096 -0.0233 -0.0820 -0.0465 0.0108 0.0173 53 N12 2px 0.0172 -0.2206 -0.0648 0.1643 0.1473 0.0184 0.0239 0.0054 -0.0107 -0.0898 54 N12 2px -0.0062 -0.6966 0.0556 0.5839 0.6550 0.0648 0.4264 0.3719 0.0694 -1.4131 55 N12 2py -0.2472 0.1020 -0.0897 -0.2247 0.0563 -0.0329 -0.0417 0.0147 0.0055 0.0051 56 N12 2py -0.7583 0.3113 -0.1644 -0.9742 0.2447 -0.0638 0.4188 0.4634 -0.0248 -0.1734 57 N12 2pz 0.0975 -0.0189 0.1506 0.1080 -0.1711 0.0889 0.0222 -0.0152 -0.1065 0.0674 58 N12 2pz 0.2684 -0.0677 0.2502 0.4983 -0.8571 0.5106 0.8612 0.2031 -0.6720 0.8054 59 N3 2py -0.0707 -0.1744 -0.0008 -0.0263 0.1334 0.1057 -0.0379 -0.0061 0.0242 0.0798 60 N3 2py -0.1755 -0.5252 -0.1595 -0.0776 0.4885 0.4959 -0.1403 -0.1258 -0.0185 1.1389 61 N45 1s 0.0191 0.0007 -0.0516 -0.0291 -0.0169 0.0694 0.0015 0.0224 -0.0187 -0.0008 62 N45 2px 0.0044 0.0772 0.0254 0.0414 0.0987 0.0328 0.0875 -0.0894 0.0216 0.0292 63 N45 2px -0.2368 0.2598 -0.0082 0.4317 0.1735 -0.0205 0.8558 -1.0482 0.4185 0.4885 64 N45 2py 0.0426 -0.0283 -0.0670 0.0045 -0.0353 -0.0716 -0.0204 0.0126 -0.0060 0.0250 65 N45 2py -0.0184 -0.1314 -0.1587 0.2688 -0.0975 -0.7353 0.0027 -0.0052 0.0607 0.1755 66 N45 2pz 0.0984 0.0168 -0.1947 0.0097 -0.0059 -0.0023 0.0350 0.0217 0.0844 0.0033 67 N45 2pz 0.3809 0.0101 -1.2726 -0.0115 -0.5365 0.6545 0.3830 -0.3227 0.4404 0.2623 68 N6 2py 0.0154 0.0562 -0.0355 0.0721 0.0233 0.0272 -0.0765 0.0766 -0.0016 -0.0172 69 N6 2py 0.1565 0.2711 -0.0035 0.2265 0.3154 0.0300 -0.7072 0.8795 -0.2716 -0.3484 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2677 0.3536 0.7106 0.7874 0.8478 0.9930 1.0861 1.1974 1.2142 1.2277 1 FE1 2py -0.0005 -0.0182 0.0043 0.0161 0.0113 -0.0022 0.0022 0.0047 0.0051 -0.0001 2 FE1 2py -0.0038 -0.1336 0.0319 0.1208 0.0845 -0.0164 0.0170 0.0354 0.0385 -0.0008 3 FE1 2py 0.0111 -0.1422 -0.0145 -0.0713 -0.0315 0.0102 -0.0066 -0.0167 -0.0315 0.0012 4 FE1 2py -1.0039 2.2815 0.3427 0.2770 -0.1427 -0.1737 0.1250 -0.4194 0.1831 -0.0186 5 FE1 2py 0.2464 1.2028 -0.3536 -0.5285 -0.3513 0.2251 0.0177 0.3962 -0.2269 0.0215 6 FE1 3d2- 0.0506 0.0127 -0.0493 -0.0056 -0.0686 0.4361 0.2443 -0.1183 0.0813 -0.0093 7 FE1 3d2- 0.0515 0.0183 0.1079 0.1596 0.2246 -0.9268 -0.5531 0.2283 -0.1655 0.0186 8 FE1 3d2- -1.2558 -0.8874 0.2382 -0.1581 -0.3982 1.1785 0.6983 0.1026 -0.2526 0.0420 9 FE1 3d1- 0.0248 0.0089 -0.0274 -0.1962 0.0212 -0.2764 -0.0894 -0.2013 0.1479 -0.0204 10 FE1 3d1- 0.0060 0.0459 0.0964 0.5769 0.0785 0.5437 0.1528 0.4162 -0.3440 0.0442 11 FE1 3d1- 0.4997 -2.2398 -0.4201 -0.7585 -0.2934 -0.7050 -0.2933 0.0339 0.2707 -0.0430 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0003 -0.0004 -0.0002 0.0001 0.0000 0.0003 -0.0004 13 FE1 4f2- -0.0016 -0.0042 -0.0007 -0.0006 -0.0015 0.0016 -0.0007 0.0003 -0.0023 0.0002 14 FE1 4f1- 0.0002 -0.0029 0.0008 -0.0026 0.0010 -0.0006 0.0016 0.0014 -0.0012 0.0001 15 FE2 2py -0.0137 0.0127 -0.0191 0.0033 0.0067 -0.0068 0.0032 0.0056 0.0040 0.0003 16 FE2 2py -0.1023 0.0947 -0.1452 0.0254 0.0512 -0.0522 0.0249 0.0430 0.0314 0.0023 17 FE2 2py -0.0565 0.0609 0.0986 -0.0175 -0.0386 0.0314 -0.0430 -0.0456 -0.0193 -0.0025 18 FE2 2py 0.6700 -2.0094 -0.4181 -0.2076 0.0764 0.0879 0.4655 -0.1230 0.1114 -0.0165 19 FE2 2py 1.0728 -0.7489 0.6399 0.1704 -0.3242 0.1763 -0.2513 0.0711 -0.3371 0.0160 20 FE2 3d2- 0.0420 0.0207 0.0248 0.1774 -0.4078 -0.2140 0.2369 0.0765 0.0409 -0.0028 21 FE2 3d2- 0.0067 -0.0166 -0.2014 -0.3645 1.0075 0.4848 -0.5678 -0.2028 -0.0853 0.0056 22 FE2 3d2- -1.0311 -0.0574 0.1232 0.2211 -1.5030 -0.3482 0.2040 0.4386 0.6109 -0.0395 23 FE2 3d1- -0.0375 -0.0196 -0.2071 0.1480 -0.2394 0.1021 -0.3909 -0.1172 0.1059 -0.0102 24 FE2 3d1- -0.0341 0.0549 0.6662 -0.3751 0.4783 -0.2039 0.9420 0.2879 -0.2795 0.0283 25 FE2 3d1- 1.4746 -1.7977 -1.0007 0.2662 -0.6663 -0.1900 -0.2593 0.1154 0.6491 -0.0527 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0042 27 FE2 4f2- 0.0032 -0.0016 -0.0018 -0.0008 0.0017 -0.0013 0.0027 0.0012 0.0033 -0.0004 28 FE2 4f1- -0.0022 0.0023 0.0021 -0.0013 -0.0004 -0.0014 -0.0031 -0.0011 0.0013 -0.0003 29 H23 1s -0.0185 0.0013 -0.1441 0.2397 0.1180 0.0847 -0.4313 1.2594 -0.6151 0.0661 30 H23 1s -1.0344 -0.3631 0.1708 -0.3624 0.2670 -0.5446 1.2074 -2.7448 1.5355 -0.1616 31 O1 2py -0.0104 -0.0076 -0.0803 0.1748 -0.0608 0.0974 0.0470 0.0014 -0.0379 -0.0297 32 O1 2py 0.0351 -0.0196 0.0830 -0.1786 0.0320 -0.0767 -0.0833 -0.0251 -0.0134 0.0524 33 O1 2py 0.1601 0.0094 -0.2018 0.0851 0.9472 -0.4678 -0.2014 -0.3016 0.1471 -0.1838 34 O1 3d2- -0.0092 -0.0078 -0.0134 0.0343 -0.0409 0.0438 0.0087 0.0028 0.0086 -0.0041 35 O1 3d1- -0.0043 0.0083 -0.0206 -0.0045 -0.0294 -0.0446 -0.0192 0.0026 0.0017 -0.0164 36 O23 1s -0.1015 -0.0648 -0.0191 0.0255 0.0094 0.0506 -0.2143 0.1188 -0.0969 0.0083 37 O23 1s 1.6494 0.9055 -0.2875 0.3081 0.2190 -0.0274 -0.0830 0.2943 -0.1796 0.0119 38 O23 2px -0.0191 -0.0020 0.1192 -0.2119 0.0747 -0.1429 -0.0103 0.1389 -0.1085 -0.0665 39 O23 2px -0.0647 0.0795 -0.0226 0.0665 -0.0610 0.0043 0.3629 -0.1531 0.2561 0.0989 40 O23 2px -1.7490 -0.7626 0.2244 -0.0825 -0.7946 0.1904 0.7932 -0.6611 0.5129 -0.3400 41 O23 2py -0.0631 -0.0414 0.0453 -0.0174 -0.0040 -0.0471 0.0879 0.2214 -0.2051 0.0457 42 O23 2py -0.0417 0.0759 0.1240 -0.2383 -0.0352 -0.1493 0.4491 -0.2863 0.3411 -0.0825 43 O23 2py -2.6949 -1.0867 0.0001 0.0137 0.5400 -0.6137 0.9775 -1.7934 1.2454 0.0408 44 O23 2pz -0.1049 0.2415 -0.0860 -0.0678 0.0268 0.1730 -0.1409 -0.1436 0.0328 -0.0069 45 O23 2pz -0.3151 0.8030 -0.0711 -0.0281 -0.0608 0.0402 -0.2709 -0.2312 0.2383 -0.0235 46 O23 2pz -0.2823 1.0161 -0.7554 -0.2579 -0.7842 -0.9568 -0.2128 0.3251 0.4042 -0.0333 47 O23 3d2- 0.0051 0.0051 -0.0369 0.0660 -0.0102 0.0504 -0.0733 0.1708 -0.0639 0.0129 48 O23 3d1- 0.0035 -0.0064 0.0259 0.0167 -0.0132 -0.0604 0.0681 0.0784 -0.0424 0.0210 49 O23 3d0 -0.0139 -0.0073 0.0074 -0.0238 0.0431 -0.0374 -0.0235 -0.0960 0.0544 -0.0051 50 O23 3d1+ 0.0067 -0.0134 0.0387 0.0148 0.0262 0.0167 0.0615 0.0429 -0.0296 -0.0246 51 O23 3d2+ -0.0135 -0.0106 0.0061 0.0014 -0.0409 0.0210 0.0521 -0.0952 0.0461 0.0011 52 N12 1s 0.0351 0.0868 0.0359 0.1333 0.0750 -0.0187 -0.0069 -0.0280 0.0202 -0.0018 53 N12 2px 0.0549 0.0321 -0.1247 -0.4381 -0.2382 -0.0653 -0.0835 0.2453 0.0810 0.2636 54 N12 2px 0.2678 0.0103 0.1026 0.4709 0.2546 -0.3767 -0.1549 -0.2454 0.0978 -0.1598 55 N12 2py 0.0152 0.0675 -0.1494 -0.5247 -0.3379 0.0541 -0.0098 0.2442 -0.2059 -0.1208 56 N12 2py -0.4567 -0.1465 0.3917 1.1381 0.4582 -0.2311 -0.0663 -0.1700 0.1615 0.0650 57 N12 2pz 0.0773 0.1049 -0.1881 -0.4915 -0.2382 0.1914 0.0455 0.0907 -0.2459 0.0080 58 N12 2pz -0.4635 0.5727 0.3826 0.9512 0.4800 0.0267 0.0381 -0.1958 0.1183 0.0055 59 N3 2py -0.0394 0.0129 0.0336 0.1143 0.0387 0.0765 0.0606 -0.0861 -0.1363 0.1246 60 N3 2py -0.4629 -0.0614 0.1095 0.1651 0.0114 0.2145 0.1057 0.1210 -0.0280 -0.0444 61 N45 1s 0.0877 -0.0470 -0.1434 0.0193 0.0477 -0.0245 0.0284 0.0014 0.0182 -0.0001 62 N45 2px 0.0541 0.0247 0.4785 -0.0923 -0.0688 0.2044 -0.2408 0.3578 0.5747 -0.9824 63 N45 2px -0.0900 0.1805 -0.5025 -0.0538 0.5554 0.0320 0.1036 -0.4472 -0.5199 0.7574 64 N45 2py 0.0599 -0.0409 0.5602 -0.0774 -0.2052 0.2566 -0.3201 0.0671 -0.0050 0.5348 65 N45 2py -0.5216 -0.1342 -1.2454 0.0847 0.4150 -0.0366 0.0822 -0.1636 0.2004 -0.4191 66 N45 2pz -0.1495 0.0215 -0.5351 -0.0018 0.2210 -0.0650 0.3518 0.5105 0.5498 -0.0466 67 N45 2pz -0.1224 0.5706 1.1245 -0.1096 -0.1159 0.1437 -0.1460 -0.3167 -0.7321 0.0617 68 N6 2py -0.0116 -0.0321 -0.1310 0.0391 -0.0422 -0.0503 0.0395 -0.2295 -0.5916 -0.5346 69 N6 2py -0.1729 -0.2019 -0.1865 0.0885 -0.2731 -0.0461 -0.0436 0.2708 0.6163 0.3949 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2587 1.2665 1.2886 1.2995 1.3135 1.3229 1.3371 1.4172 1.4604 2.1942 1 FE1 2py 0.0015 -0.0002 -0.0076 -0.0026 -0.0009 0.0065 0.0054 0.0381 0.0088 -0.0420 2 FE1 2py 0.0116 -0.0017 -0.0582 -0.0202 -0.0066 0.0500 0.0409 0.2928 0.0675 -0.3329 3 FE1 2py -0.0026 0.0010 0.0596 0.0342 0.0096 -0.0663 -0.0175 -0.2554 -0.0128 0.4116 4 FE1 2py -0.0860 0.0007 -0.1666 -0.1252 -0.0275 0.3337 -0.1221 0.6778 -1.0764 -1.0100 5 FE1 2py 0.0489 0.0208 0.0639 -0.3272 -0.0966 -0.2411 -0.1816 0.0786 0.1613 -0.2884 6 FE1 3d2- -0.0631 -0.0102 -0.2625 -0.0817 -0.0233 -0.0616 0.0724 0.0058 -0.0312 -0.0219 7 FE1 3d2- 0.1159 0.0223 0.6488 0.2481 0.0718 0.1115 -0.1653 -0.2535 0.1550 0.1114 8 FE1 3d2- 0.3008 -0.0567 -0.9934 0.3536 0.1691 0.3976 0.3765 0.2915 0.4110 0.1680 9 FE1 3d1- -0.2004 -0.0035 -0.2402 -0.2446 -0.0943 0.0839 0.1009 0.0294 0.0438 -0.0546 10 FE1 3d1- 0.4242 0.0058 0.5742 0.6175 0.2328 -0.3231 -0.2155 -0.4170 -0.0100 0.2542 11 FE1 3d1- -0.3508 0.0259 0.4009 -0.5943 -0.2982 -0.1824 0.1839 -0.0754 0.6685 0.2940 12 FE1 4f3- -0.0002 0.0094 0.0002 -0.0006 0.0014 0.0000 0.0008 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0005 0.0000 0.0042 0.0006 -0.0003 0.0046 -0.0015 -0.0126 0.0075 0.0103 14 FE1 4f1- 0.0008 0.0000 0.0009 0.0008 0.0007 -0.0042 -0.0031 -0.0119 -0.0049 0.0109 15 FE2 2py 0.0007 0.0002 -0.0091 0.0007 0.0003 0.0063 0.0094 0.0441 0.0110 0.1258 16 FE2 2py 0.0052 0.0012 -0.0703 0.0057 0.0027 0.0491 0.0731 0.3449 0.0866 1.0160 17 FE2 2py 0.0036 -0.0009 0.0604 -0.0167 -0.0059 -0.0668 -0.0746 -0.3328 -0.1458 -1.2815 18 FE2 2py 0.0089 -0.0082 0.0997 0.1299 0.0364 0.2013 0.1074 0.2837 1.2999 1.3228 19 FE2 2py -0.3193 -0.0041 -0.2609 0.0659 0.0263 -0.1384 0.1237 0.1844 -0.0767 0.4056 20 FE2 3d2- -0.0227 -0.0010 -0.0196 -0.0389 -0.0211 -0.0486 0.0512 0.0093 0.0422 0.0498 21 FE2 3d2- 0.0877 0.0029 0.0805 0.0953 0.0581 0.1052 -0.1977 -0.1760 -0.2633 -0.1190 22 FE2 3d2- -0.0892 0.0015 0.1082 -0.6133 -0.3144 0.3298 0.3417 0.4123 -0.1586 -0.5068 23 FE2 3d1- -0.0183 0.0001 0.0381 -0.0081 -0.0021 -0.0650 -0.0228 -0.0446 -0.0202 -0.0111 24 FE2 3d1- 0.0199 -0.0004 -0.1333 0.0590 0.0177 0.2593 0.1217 0.3483 0.2842 0.0289 25 FE2 3d1- -0.1524 0.0084 0.4381 -0.2519 -0.1492 0.0896 0.0859 -0.1171 0.6686 0.4079 26 FE2 4f3- -0.0004 0.0088 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0013 -0.0001 -0.0017 0.0008 0.0003 -0.0061 0.0033 0.0098 0.0159 0.0108 28 FE2 4f1- -0.0034 -0.0001 -0.0002 -0.0012 -0.0004 -0.0047 -0.0011 -0.0143 -0.0049 -0.0025 29 H23 1s -0.1502 0.0043 -0.7417 -0.5548 -0.2168 0.0287 0.4243 0.3855 0.1343 -0.1800 30 H23 1s 0.1151 -0.0107 1.3106 1.1396 0.4870 0.6479 -0.9063 1.2729 0.1888 -0.4303 31 O1 2py 0.0000 -0.5763 0.0347 -0.0765 0.0635 0.7702 -0.0288 -0.1718 0.0095 0.0011 32 O1 2py 0.0050 0.7720 0.0013 0.0853 -0.0799 -1.2232 0.0437 0.1779 -0.0423 0.0009 33 O1 2py -0.0810 -0.5502 0.3500 0.2640 0.0010 0.2598 -0.4130 -0.5450 -0.1278 0.0035 34 O1 3d2- 0.0137 0.0093 0.0068 0.0243 0.0003 -0.0729 -0.0044 -0.0023 -0.0119 -0.1358 35 O1 3d1- -0.0041 0.0029 0.0121 -0.0139 0.0067 0.0082 -0.0002 0.0010 -0.0222 -0.3301 36 O23 1s 0.0391 0.0084 0.0817 0.0306 0.0127 -0.2010 -0.0339 -0.1113 0.0012 0.3242 37 O23 1s -0.2117 0.0115 -0.2714 -0.2339 -0.0685 -0.1138 -0.0202 -0.3279 -0.0526 0.7403 38 O23 2px -0.1104 -0.9964 -0.0879 -0.2079 0.0981 -0.7914 0.0703 -0.4635 -0.1377 0.1310 39 O23 2px -0.0079 1.3204 -0.2432 0.0828 -0.1696 1.4582 0.0363 1.1716 0.3436 -0.3437 40 O23 2px 0.1650 -1.0011 0.0562 0.2349 -0.1577 0.1163 0.0781 0.6319 0.1384 -0.2047 41 O23 2py -0.1627 0.5683 -0.2421 -0.2338 -0.1997 0.1722 0.0141 -1.1667 -0.2208 0.2258 42 O23 2py -0.0377 -0.7655 -0.2129 -0.0247 0.1319 0.0807 0.2040 2.4163 0.5171 -0.5873 43 O23 2py 0.1080 0.5353 0.7633 0.7077 0.4218 0.7065 -0.5432 -0.0480 -0.0542 -0.3586 44 O23 2pz -0.1613 -0.0058 -0.0498 0.1584 0.0400 -0.0701 0.2440 -0.3242 1.3558 0.0229 45 O23 2pz 0.0797 0.0037 -0.2880 -0.6026 -0.1745 0.1337 -0.4039 0.6044 -2.6449 -0.5128 46 O23 2pz -0.6438 0.0386 0.9285 -0.1433 -0.2217 -0.1081 0.5132 -0.2831 0.7449 -1.1886 47 O23 3d2- 0.0075 -0.0095 -0.0712 -0.0364 -0.0026 -0.0077 0.0457 0.1067 0.0192 -0.0349 48 O23 3d1- 0.0406 -0.0003 0.0841 0.0588 0.0065 0.0002 -0.0130 -0.0311 0.1687 -0.5015 49 O23 3d0 0.0202 -0.0002 0.0938 0.0668 0.0273 0.0335 -0.0615 -0.0896 -0.0267 0.2416 50 O23 3d1+ 0.0298 0.0029 0.0376 0.0357 0.0353 -0.0086 -0.0002 -0.0193 0.1214 0.0927 51 O23 3d2+ 0.0105 -0.0172 0.0530 0.0359 0.0319 -0.0800 -0.0264 -0.0643 -0.0256 -0.1568 52 N12 1s -0.0109 -0.0008 -0.0062 0.0157 0.0050 -0.0193 0.0089 -0.0195 -0.0141 0.0022 53 N12 2px 0.1957 -0.2003 -0.4100 0.9027 -0.6046 0.0965 -0.1278 -0.0410 -0.0613 -0.0197 54 N12 2px -0.1815 0.2143 0.6522 -0.6961 0.4481 -0.2754 0.0027 -0.0194 -0.1999 0.0099 55 N12 2py 0.1425 0.1110 -0.0390 -0.2708 0.6303 0.0545 -0.7684 0.0599 0.1686 0.0116 56 N12 2py -0.0286 -0.1144 0.2581 0.5228 -0.3985 -0.1297 0.7004 -0.2274 -0.2568 -0.0027 57 N12 2pz 0.0258 0.0263 0.8074 -0.2195 -0.2941 0.0680 0.7144 0.0494 -0.0821 0.0004 58 N12 2pz 0.1315 -0.0297 -0.6392 0.5052 0.3736 0.1684 -0.6601 -0.0427 -0.2622 -0.0770 59 N3 2py -0.0948 -0.0724 0.2035 -0.3228 -0.6599 -0.0802 -0.5367 0.0827 0.1576 0.0236 60 N3 2py 0.1371 0.0693 -0.3354 0.4074 0.5593 0.1893 0.5483 -0.1123 0.0275 -0.0113 61 N45 1s 0.0136 0.0002 0.0128 0.0015 0.0017 -0.0161 -0.0095 -0.0204 0.0036 -0.0014 62 N45 2px 0.0466 0.0215 0.0855 -0.0291 -0.2680 0.0742 -0.0600 -0.0194 0.0263 0.0464 63 N45 2px 0.0578 0.0397 -0.0685 0.2385 0.3565 -0.2511 -0.0404 -0.1325 0.1128 0.1405 64 N45 2py -0.8450 -0.0033 0.1442 0.1699 0.2100 0.0884 -0.0617 0.1033 -0.0867 0.0670 65 N45 2py 0.8912 -0.0349 -0.0462 -0.1777 -0.1960 -0.1574 -0.0367 -0.2781 0.0541 -0.0779 66 N45 2pz -0.7520 0.0101 0.2984 0.1603 0.0618 -0.0357 -0.1555 -0.0207 -0.0336 -0.0648 67 N45 2pz 0.5660 -0.0103 -0.5139 -0.0753 -0.0094 -0.1260 0.1608 0.1336 -0.2834 -0.0664 68 N6 2py -0.4056 0.0130 -0.0593 0.2954 -0.0374 -0.0111 -0.0328 0.0745 -0.0626 -0.0062 69 N6 2py 0.3481 0.0248 0.0835 -0.4615 -0.0536 0.1303 0.0708 -0.0320 -0.0760 -0.1619 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.071393 0.005097 3124 u2dudu dudu -0.391364 0.153166 3125 u2dudu uddu -0.226072 0.051108 3132 u2dudu duud -0.226184 0.051159 3133 u2dudu udud -0.130351 0.016991 3135 u2dudu uudd -0.183995 0.033854 3299 u2uddu dudu -0.225873 0.051019 3300 u2uddu uddu -0.130476 0.017024 3307 u2uddu duud -0.130540 0.017041 3308 u2uddu udud -0.075231 0.005660 3310 u2uddu uudd -0.106192 0.011277 3544 uud2du dudu 0.118729 0.014097 3545 uud2du uddu 0.068585 0.004704 3552 uud2du duud 0.068620 0.004709 3555 uud2du uudd 0.055817 0.003116 5133 u2duud dudu 0.225866 0.051016 5134 u2duud uddu 0.130478 0.017024 5135 u2duuu dddu 0.184945 0.034205 5144 u2duud duud 0.130537 0.017040 5145 u2duud udud 0.075745 0.005737 5146 u2duuu ddud 0.106820 0.011410 5149 u2duud uudd 0.106374 0.011315 5150 u2duuu dudd 0.151066 0.022821 5151 u2duuu uddd 0.116856 0.013655 5388 u2udud dudu 0.130815 0.017113 5389 u2udud uddu 0.075569 0.005711 5390 u2uduu dddu 0.106504 0.011343 5399 u2udud duud 0.075603 0.005716 5401 u2uduu ddud 0.061514 0.003784 5404 u2udud uudd 0.061609 0.003796 5405 u2uduu dudd 0.087025 0.007573 5406 u2uduu uddd 0.067301 0.004529 5745 uud2ud dudu -0.069080 0.004772 5747 uud2uu dddu -0.055966 0.003132 5949 u2uudd dudu 0.184539 0.034055 5950 u2uudd uddu 0.106618 0.011367 5951 u2uudu dddu 0.150894 0.022769 5960 u2uudd duud 0.106652 0.011375 5961 u2uudd udud 0.061577 0.003792 5962 u2uudu ddud 0.087040 0.007576 5965 u2uudd uudd 0.086810 0.007536 5966 u2uudu dudd 0.123224 0.015184 5967 u2uudu uddd 0.095258 0.009074 8344 ududu2 dudu -0.116901 0.013666 8345 ududu2 uddu -0.067521 0.004559 8355 ududu2 duud -0.067552 0.004563 8359 ududu2 uudd -0.055025 0.003028 8446 uuddu2 dudu 0.059344 0.003522 9211 uduud2 dudu -0.067486 0.004554 9466 uuudd2 dudu 0.052528 0.002759 11497 u2uuud dddu -0.116999 0.013689 11500 u2uuud ddud -0.067719 0.004586 11502 u2uuud dudd -0.095626 0.009144 11503 u2uuud uddd -0.074052 0.005484 11504 u2uuuu dddd -0.090839 0.008252 11785 uduuu2 dddu -0.055223 0.003050 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.20 0.78 Integral section 0.00 0.00 Orbital transfm. 17.35 17.64 3-part. density 1131.30 1131.64 Integral section 0.84 1.50 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 488 493 Cond nr: .23E+10 .22E+10 CPU sec: 1242.0 1206.0 2448.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .15E+08 .16E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .19E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .39E+10 .38E+09 CPU sec: 1331.2 1174.8 2506.1 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .25E+08 .37E+07 CPU sec: 2.9 2.2 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .33E+07 .26E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.4 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2576.3 2383.3 4959.6 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916051 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.001994-0.050264-0.008452-0.168888-0.151088-0.067854-0.248787-0.754709-1.448047 0.010605 2 0.001934-0.050382-0.008559-0.168832-0.151305-0.068008-0.249179-0.754934-1.449266 0.002435 3 0.001926-0.050362-0.008565-0.168856-0.151270-0.068014-0.249183-0.754903-1.449228 0.000563 4 0.001930-0.050360-0.008565-0.168867-0.151275-0.068018-0.249182-0.754906-1.449243 0.000491 5 0.001928-0.050355-0.008566-0.168874-0.151267-0.068021-0.249183-0.754899-1.449238 0.000026 6 0.001928-0.050355-0.008566-0.168874-0.151267-0.068020-0.249183-0.754899-1.449236 0.000008 7 0.001928-0.050355-0.008566-0.168874-0.151267-0.068020-0.249182-0.754899-1.449236 0.000030 8 0.001928-0.050355-0.008566-0.168874-0.151267-0.068020-0.249183-0.754899-1.449236 0.000010 9 0.001928-0.050355-0.008566-0.168874-0.151267-0.068020-0.249183-0.754899-1.449236 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00047813 0.00145018 0.00192831 VJTIP 0.00006872 0.00006119 0.00012990 VJTIM -0.01469741 -0.03578773 -0.05048514 ATVX -0.00612646 -0.00243965 -0.00856612 AIVX -0.10036540 -0.06850862 -0.16887403 VJAIP -0.04254908 -0.03816783 -0.08071691 VJAIM -0.03650177 -0.03404819 -0.07054996 BVATP -0.00593061 -0.00056711 -0.00649772 BVATM -0.02182948 -0.03969308 -0.06152256 BJATP -0.08061242 -0.03669334 -0.11730576 BJATM -0.08385524 -0.04802160 -0.13187684 BJAIP -0.30883075 -0.18039236 -0.48922310 BJAIM -0.12675127 -0.13892440 -0.26567567 Summed: -0.82750306 -0.62173255 -1.44923561 Reference energy: -303.6160133853 E2 (Non-variational): -1.4492356070 Shift correction: -0.0252574074 E2 (Variational): -1.4744930144 Total energy: -305.0905063997 Residual norm: 0.0000000194 Reference weight: 0.73229 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0765863995 One Inactive Excited: -0.4161283188 Two Inactive Excited: -0.9565208887 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.35578148 0.00006472 0.00008380 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.34955939 0.00006568 0.00008331 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.32311095 0.00002296 0.00003090 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.30256063 -0.00001052 -0.00001494 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.29085016 -0.00000467 -0.00000509 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.28391433 -0.00000291 -0.00000420 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.27124203 -0.00003365 -0.00004234 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.26016532 -0.00000495 -0.00000794 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.25793184 -0.00000941 -0.00001372 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.25201702 0.00000517 0.00001091 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.24461006 -0.00001667 -0.00002004 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.23763565 0.00001900 0.00003010 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.23695638 -0.00001519 -0.00002734 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.22555171 0.00000323 0.00000444 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.22534201 -0.00001429 -0.00001992 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.22252572 -0.00001301 -0.00001492 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.21782117 0.00000426 0.00001065 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.20580171 -0.00001198 -0.00001652 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.20206329 -0.00006642 -0.00007103 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.17994034 -0.00000233 -0.00000203 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.17617254 0.00001778 0.00001692 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.07803967 -0.00001942 -0.00001130 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.07075859 0.00000111 0.00000119 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.06050201 0.00005700 0.00002393 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.05655658 0.00000064 0.00000323 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.05123826 0.00001678 0.00000525 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.04952338 -0.00004043 -0.00001505 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.04457945 -0.00005546 -0.00001784 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.04092665 -0.00012054 -0.00003467 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.03855552 -0.00013872 -0.00003747 0.00000001 VJTU 1 Mu1.0031 In1.007 -0.03752353 -0.00014200 -0.00003723 0.00000001 VJTU 1 Mu1.0032 In1.007 -0.03525305 -0.00005757 -0.00001436 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.03254864 0.00000629 0.00000076 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.03219310 -0.00000561 -0.00000112 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.03116086 -0.00002394 -0.00000633 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.02634866 0.00004924 0.00000957 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.02452429 -0.00009473 -0.00001702 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.02333897 -0.00001817 -0.00000320 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.02178976 -0.00001240 -0.00000154 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.01888935 0.00001750 0.00000221 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.01606296 0.00001581 0.00000174 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.01269805 0.00008031 0.00000679 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.01132022 0.00000379 0.00000107 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.00643636 -0.00019695 -0.00000890 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.00422258 0.00000675 0.00000051 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.00371386 -0.00003024 -0.00000052 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.00243767 0.00024644 0.00000414 0.00000000 VJTU 1 Mu1.0048 In1.007 0.00084782 0.00014984 -0.00000091 0.00000000 VJTU 1 Mu1.0049 In1.007 0.00263624 -0.00010458 0.00000178 0.00000000 VJTU 1 Mu1.0050 In1.007 0.00729609 0.00006814 -0.00000332 0.00000000 VJTU 1 Mu1.0051 In1.007 0.00839248 -0.00018020 0.00001014 0.00000000 VJTU 1 Mu1.0052 In1.007 0.01025414 0.00013045 -0.00000896 0.00000000 VJTU 1 Mu1.0053 In1.007 0.01104309 -0.00005441 0.00000409 0.00000000 VJTU 1 Mu1.0054 In1.007 0.01198003 0.00015646 -0.00001297 0.00000000 VJTU 1 Mu1.0055 In1.007 0.01317880 0.00012101 -0.00001033 0.00000000 VJTU 1 Mu1.0056 In1.007 0.01382319 -0.00011688 0.00001067 0.00000000 VJTU 1 Mu1.0057 In1.007 0.01445564 0.00014668 -0.00001442 0.00000000 VJTU 1 Mu1.0058 In1.007 0.01552914 0.00046450 -0.00004795 -0.00000002 VJTU 1 Mu1.0059 In1.007 0.01598946 -0.00016597 0.00001807 0.00000000 VJTU 1 Mu1.0060 In1.007 0.01762544 -0.00008686 0.00001001 0.00000000 VJTU 1 Mu1.0061 In1.007 0.01785568 0.00031827 -0.00003803 -0.00000001 VJTU 1 Mu1.0062 In1.007 0.01824167 -0.00051996 0.00006285 -0.00000003 VJTU 1 Mu1.0063 In1.007 0.01956383 0.00038487 -0.00005029 -0.00000002 VJTU 1 Mu1.0064 In1.007 0.02015245 0.00057692 -0.00007721 -0.00000004 VJTU 1 Mu1.0065 In1.007 0.02248865 -0.00016846 0.00002497 0.00000000 VJTU 1 Mu1.0066 In1.007 0.02316691 0.00015586 -0.00002440 0.00000000 VJTU 1 Mu1.0067 In1.007 0.02437809 0.00001816 -0.00000279 0.00000000 VJTU 1 Mu1.0068 In1.007 0.02520997 -0.00006605 0.00001122 0.00000000 VJTU 1 Mu1.0069 In1.007 0.02898787 -0.00000549 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0.28888620 0.00000376 0.00003061 0.00000000 VJTIP 2 Mu2.0020 In2.006 In1.008 0.28987622 -0.00002913 0.00007427 0.00000000 VJTIP 2 Mu2.0021 In2.006 In1.008 0.29739526 -0.00008887 0.00003916 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.009 -0.67033206 0.00001045 0.00000364 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.009 -0.65760296 -0.00003386 -0.00004855 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.009 -0.64396693 -0.00002462 -0.00002001 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.009 -0.62408446 0.00009225 0.00012311 0.00000001 VJTIP 2 Mu2.0005 In2.006 In1.009 -0.61645792 -0.00002760 -0.00002707 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.009 -0.61170542 -0.00006041 -0.00006048 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.009 -0.60773813 0.00001069 0.00004140 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.009 -0.59015597 0.00004247 0.00004271 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.009 -0.57247054 0.00008521 0.00011017 0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.009 -0.55537644 0.00001399 0.00009048 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.009 -0.54783089 0.00004608 0.00007571 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.009 -0.51427757 -0.00001410 -0.00002327 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.009 -0.37574862 0.00002499 0.00000702 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.009 -0.34317290 -0.00003454 -0.00005133 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.009 -0.31728012 0.00004393 0.00004825 0.00000000 VJTIP 2 Mu2.0016 In2.006 In1.009 -0.31367566 -0.00008404 -0.00012211 0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.009 -0.29709866 -0.00069586 -0.00088231 0.00000061 VJTIP 2 Mu2.0018 In2.006 In1.009 -0.28320897 0.00017265 0.00021595 0.00000004 VJTIP 2 Mu2.0019 In2.006 In1.009 -0.26474607 -0.00032594 -0.00038070 0.00000012 VJTIP 2 Mu2.0020 In2.006 In1.009 -0.26375606 -0.00035035 -0.00041988 0.00000015 VJTIP 2 Mu2.0021 In2.006 In1.009 -0.25623701 -0.00030903 -0.00033085 0.00000010 VJTIP 2 Mu2.0022 In2.006 In1.009 -0.23254021 -0.00037447 -0.00047248 0.00000018 VJTIP 2 Mu2.0023 In2.006 In1.009 -0.21471149 0.00005792 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In1.010 -0.59410367 0.00002381 0.00001955 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.010 -0.45557472 0.00004391 0.00006036 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.010 -0.42299901 -0.00015554 -0.00017102 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.010 -0.39710622 -0.00010674 -0.00018309 0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.010 -0.39350177 -0.00002162 0.00008867 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.010 -0.37692477 -0.00049591 -0.00066629 0.00000033 VJTIP 2 Mu2.0018 In2.006 In1.010 -0.36303507 0.00016467 0.00022043 0.00000004 VJTIP 2 Mu2.0019 In2.006 In1.010 -0.34457218 0.00004369 0.00009020 0.00000000 VJTIP 2 Mu2.0020 In2.006 In1.010 -0.34358216 0.00036616 0.00043173 0.00000016 VJTIP 2 Mu2.0021 In2.006 In1.010 -0.33606311 0.00053034 0.00076670 0.00000041 VJTIP 2 Mu2.0022 In2.006 In1.010 -0.31236631 0.00000269 -0.00000012 0.00000000 VJTIP 2 Mu2.0023 In2.006 In1.010 -0.29453759 0.00087202 0.00100989 0.00000088 VJTIP 2 Mu2.0024 In2.006 In1.010 -0.29165662 0.00060185 0.00067247 0.00000040 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0.00013877 0.00000001 VJTIP 2 Mu2.0014 In2.006 In1.011 -0.43110128 -0.00070975 -0.00085852 0.00000061 VJTIP 2 Mu2.0015 In2.006 In1.011 -0.40520849 -0.00031714 -0.00036440 0.00000012 VJTIP 2 Mu2.0016 In2.006 In1.011 -0.40160404 -0.00003318 -0.00004413 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.011 -0.38502704 -0.00157766 -0.00206677 0.00000326 VJTIP 2 Mu2.0018 In2.006 In1.011 -0.37113734 0.00013526 0.00010809 0.00000001 VJTIP 2 Mu2.0019 In2.006 In1.011 -0.35267445 0.00023741 0.00022776 0.00000005 VJTIP 2 Mu2.0020 In2.006 In1.011 -0.35168443 0.00018812 0.00030275 0.00000006 VJTIP 2 Mu2.0021 In2.006 In1.011 -0.34416538 0.00019765 0.00013411 0.00000003 VJTIP 2 Mu2.0022 In2.006 In1.011 -0.32046858 -0.00046007 -0.00061154 0.00000028 VJTIP 2 Mu2.0023 In2.006 In1.011 -0.30263986 0.00096681 0.00123551 0.00000119 VJTIP 2 Mu2.0024 In2.006 In1.011 -0.29975889 -0.00062693 -0.00061216 0.00000038 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.83220457 0.00008841 0.00007044 0.00000001 VJTIP 2 Mu2.0002 In2.006 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0.00000045 VJTIP 2 Mu2.0015 In2.006 In1.012 -0.47915263 -0.00030203 -0.00042123 0.00000013 VJTIP 2 Mu2.0016 In2.006 In1.012 -0.47554818 -0.00010142 -0.00006249 0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.012 -0.45897118 -0.00122187 -0.00164545 0.00000201 VJTIP 2 Mu2.0018 In2.006 In1.012 -0.44508148 0.00021088 0.00026486 0.00000006 VJTIP 2 Mu2.0019 In2.006 In1.012 -0.42661859 0.00028856 0.00033783 0.00000010 VJTIP 2 Mu2.0020 In2.006 In1.012 -0.42562857 0.00066724 0.00084269 0.00000056 VJTIP 2 Mu2.0021 In2.006 In1.012 -0.41810952 0.00099415 0.00133025 0.00000132 VJTIP 2 Mu2.0022 In2.006 In1.012 -0.39441272 -0.00009519 -0.00014939 0.00000001 VJTIP 2 Mu2.0023 In2.006 In1.012 -0.37658400 0.00149550 0.00184871 0.00000276 VJTIP 2 Mu2.0024 In2.006 In1.012 -0.37370303 0.00056285 0.00065943 0.00000037 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.84143403 -0.00008728 -0.00007379 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.82870493 0.00005231 -0.00003055 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.013 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Mu2.0016 In2.006 In1.013 -0.48477764 0.00010537 0.00016483 0.00000002 VJTIP 2 Mu2.0017 In2.006 In1.013 -0.46820064 0.00120678 0.00155905 0.00000188 VJTIP 2 Mu2.0018 In2.006 In1.013 -0.45431095 -0.00054940 -0.00070864 0.00000039 VJTIP 2 Mu2.0019 In2.006 In1.013 -0.43584805 -0.00001715 0.00005762 0.00000000 VJTIP 2 Mu2.0020 In2.006 In1.013 -0.43485803 -0.00003908 -0.00012947 0.00000001 VJTIP 2 Mu2.0021 In2.006 In1.013 -0.42733899 -0.00111405 -0.00153098 0.00000171 VJTIP 2 Mu2.0022 In2.006 In1.013 -0.40364218 -0.00004288 -0.00019488 0.00000001 VJTIP 2 Mu2.0023 In2.006 In1.013 -0.38581347 -0.00091491 -0.00117424 0.00000107 VJTIP 2 Mu2.0024 In2.006 In1.013 -0.38293249 -0.00010251 -0.00035376 0.00000004 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.87388469 0.00005289 0.00005372 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.86115559 -0.00000390 -0.00006042 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.84751956 0.00019728 0.00011259 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.82763709 0.00009418 0.00003327 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.82001055 -0.00008883 -0.00003933 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.81525805 0.00002074 -0.00000056 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.81129076 0.00002188 -0.00003495 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.79370860 0.00002230 -0.00006078 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 -0.77602317 0.00012691 -0.00005435 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 -0.75892907 0.00026230 0.00027530 0.00000007 VJTIP 2 Mu2.0011 In2.006 In1.014 -0.75138352 0.00019316 0.00018016 0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.014 -0.71783020 -0.00000100 -0.00002501 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.014 -0.57930125 0.00000161 0.00001547 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.014 -0.54672553 -0.00096739 -0.00128493 0.00000124 VJTIP 2 Mu2.0015 In2.006 In1.014 -0.52083275 -0.00012167 -0.00013437 0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.014 -0.51722829 0.00014387 0.00026473 0.00000004 VJTIP 2 Mu2.0017 In2.006 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0.00011075 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.56004340 0.00021091 0.00028361 0.00000006 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.53415061 0.00011632 0.00017116 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.53054616 -0.00017043 -0.00029895 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.51396916 -0.00027273 -0.00040308 0.00000011 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.50007946 -0.00011717 -0.00016219 0.00000002 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.48161657 0.00049602 0.00071866 0.00000036 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.48062655 0.00043452 0.00063225 0.00000027 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47310750 0.00059558 0.00089601 0.00000053 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.44941070 0.00020902 0.00028661 0.00000006 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.43158198 -0.00007482 -0.00009091 0.00000001 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42870101 0.00007774 0.00010307 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.89643201 -0.00003038 -0.00002287 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 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In1.014 -0.57222627 0.00034157 0.00060856 0.00000021 VJTIP 2 Mu2.0017 In2.008 In1.014 -0.55564927 -0.00048034 -0.00076363 0.00000037 VJTIP 2 Mu2.0018 In2.008 In1.014 -0.54175958 0.00019216 0.00001825 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.014 -0.52329668 0.00013732 0.00004662 0.00000001 VJTIP 2 Mu2.0020 In2.008 In1.014 -0.52230667 -0.00045423 -0.00051832 0.00000024 VJTIP 2 Mu2.0021 In2.008 In1.014 -0.51478762 0.00040230 0.00048358 0.00000019 VJTIP 2 Mu2.0022 In2.008 In1.014 -0.49109082 -0.00014509 -0.00024051 0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.014 -0.47326210 -0.00015015 -0.00019874 0.00000003 VJTIP 2 Mu2.0024 In2.008 In1.014 -0.47038113 0.00004144 0.00006109 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.94352605 0.00005817 0.00003492 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.93079695 -0.00003590 -0.00001278 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.91716093 0.00003246 0.00002175 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.89727845 -0.00002113 -0.00000734 0.00000000 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Mu2.0009 In2.009 In1.017 -0.90652706 0.00009586 0.00009368 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.88943296 0.00022759 0.00023510 0.00000005 VJTIP 2 Mu2.0011 In2.009 In1.017 -0.88188741 0.00016068 0.00017073 0.00000003 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.84833409 -0.00000753 -0.00001483 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.70980514 0.00004518 0.00004801 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.67722943 -0.00064513 -0.00085983 0.00000055 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.65133664 0.00078032 0.00107866 0.00000084 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.64773218 -0.00067405 -0.00093460 0.00000063 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.63115519 -0.00020112 -0.00025365 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.61726549 -0.00080154 -0.00097504 0.00000078 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59880259 0.00075508 0.00100346 0.00000076 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59781258 0.00027710 0.00036973 0.00000010 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.59029353 -0.00062235 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In1.008 -0.13092409 -0.00001766 0.00000887 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.07544800 -0.00001665 0.00000128 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.07456842 -0.00018734 0.00007702 -0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.008 0.13821184 -0.00010093 0.00005187 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.14905239 -0.00000866 -0.00019906 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.15594501 0.00019778 0.00022254 0.00000004 VJTIM 1 Mu1.0007 In1.009 In1.008 0.17878938 -0.00000412 -0.00000851 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.24804716 0.00001505 -0.00002005 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.18716037 -0.00000723 -0.00000735 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.13168428 -0.00001070 -0.00000744 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.01833213 -0.00007949 0.00000918 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.08197556 -0.00003442 0.00002596 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.09281611 -0.00000888 0.00001327 0.00000000 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0.00001857 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.76438246 0.00004042 0.00003850 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.70890637 -0.00000141 -0.00000269 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.55888996 0.00035683 0.00037845 0.00000014 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.49524653 0.00037872 0.00043754 0.00000017 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.48440599 0.00038410 0.00039094 0.00000015 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.47751337 -0.00021641 -0.00021947 0.00000005 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.45466900 -0.00002027 -0.00002199 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.38541122 0.00002616 0.00001928 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 -0.33017688 0.00008414 0.00009806 0.00000001 VJTIM 1 Mu1.0010 In1.010 In1.009 -0.23560000 0.00002580 0.00000402 0.00000000 VJTIM 1 Mu1.0011 In1.010 In1.009 -0.23474982 0.00001631 -0.00000142 0.00000000 VJTIM 1 Mu1.0012 In1.010 In1.009 -0.22776019 -0.00001203 0.00001453 0.00000000 VJTIM 1 Mu1.0013 In1.010 In1.009 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Mu1.0005 In1.011 In1.007 0.08471383 -0.00017771 0.00009467 -0.00000002 VJTIM 1 Mu1.0006 In1.011 In1.007 0.09160645 0.00005464 0.00001706 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.11445083 -0.00000821 0.00000084 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.007 0.18370860 0.00002898 -0.00001775 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.007 0.23894294 0.00002330 -0.00001975 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 -0.21885246 -0.00000398 -0.00000002 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 -0.16337637 0.00001000 -0.00001709 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.008 -0.01335995 -0.00005544 -0.00000636 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.008 0.05028347 -0.00009512 0.00002474 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.008 0.06112402 -0.00012266 -0.00007704 0.00000001 VJTIM 1 Mu1.0006 In1.011 In1.008 0.06801663 -0.00015709 -0.00007034 0.00000001 VJTIM 1 Mu1.0007 In1.011 In1.008 0.09086101 0.00001421 -0.00000210 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.008 0.16011879 -0.00003814 0.00002614 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.008 0.21535312 0.00002637 -0.00006354 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.77248473 0.00003338 0.00006192 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.71700864 -0.00003684 -0.00001698 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.56699223 -0.00125226 -0.00131951 0.00000165 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.50334880 -0.00003696 -0.00005181 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.49250826 0.00047140 0.00077471 0.00000037 VJTIM 1 Mu1.0006 In1.011 In1.009 -0.48561564 -0.00002538 -0.00036201 0.00000001 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.46277127 0.00000618 0.00000339 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.39351349 -0.00001319 0.00002683 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.33827915 -0.00006679 -0.00007546 0.00000001 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.24370228 -0.00004649 -0.00004841 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.24285209 0.00005571 0.00003652 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.009 -0.23586246 0.00003352 0.00002123 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.009 -0.19552327 -0.00030755 -0.00034722 0.00000011 VJTIM 1 Mu1.0014 In1.011 In1.009 -0.19484438 0.00007188 0.00006331 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.009 -0.18676875 -0.00042078 -0.00044889 0.00000019 VJTIM 1 Mu1.0016 In1.011 In1.009 -0.16797347 -0.00006133 -0.00005644 0.00000000 VJTIM 1 Mu1.0017 In1.011 In1.009 -0.16300916 -0.00007479 -0.00007751 0.00000001 VJTIM 1 Mu1.0018 In1.011 In1.009 -0.12469222 -0.00045883 -0.00032542 0.00000015 VJTIM 1 Mu1.0019 In1.011 In1.009 -0.11476377 -0.00009120 -0.00006522 0.00000001 VJTIM 1 Mu1.0020 In1.011 In1.009 0.13448798 0.00068284 -0.00049870 -0.00000034 VJTIM 1 Mu1.0021 In1.011 In1.009 0.13782658 0.00056442 -0.00041811 -0.00000024 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.85231083 -0.00007472 -0.00004678 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.79683474 -0.00003116 -0.00001238 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.64681833 -0.00099169 -0.00095774 0.00000095 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.58317490 -0.00027244 -0.00029299 0.00000008 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.57233436 -0.00053851 -0.00046896 0.00000025 VJTIM 1 Mu1.0006 In1.011 In1.010 -0.56544174 0.00070279 0.00053817 0.00000038 VJTIM 1 Mu1.0007 In1.011 In1.010 -0.54259737 -0.00002597 -0.00002260 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.47333959 -0.00006565 -0.00004888 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 -0.41810526 -0.00001064 -0.00000536 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 -0.32352838 -0.00000610 -0.00003810 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.010 -0.32267819 0.00005159 0.00006009 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.010 -0.31568856 0.00010347 0.00008928 0.00000001 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.27534937 -0.00017855 -0.00021004 0.00000004 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.27467048 0.00004790 0.00007168 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.010 -0.26659485 -0.00015924 -0.00018500 0.00000003 VJTIM 1 Mu1.0016 In1.011 In1.010 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Mu1.0008 In1.012 In1.007 0.10976446 -0.00004252 0.00002150 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.007 0.16499880 -0.00005047 0.00004043 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.007 0.25957568 0.00001509 -0.00001584 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.007 0.26042586 0.00000590 -0.00001056 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.007 0.26741549 -0.00001678 0.00001897 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.29279660 -0.00002743 -0.00000874 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.23732051 0.00000165 0.00001326 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 -0.08730409 0.00006023 0.00003569 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 -0.02366067 -0.00001129 0.00000558 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.008 -0.01282012 -0.00023652 -0.00000743 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 -0.00592751 0.00038606 0.00000197 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.01691687 -0.00004272 0.00000255 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.08617465 0.00000521 0.00000116 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.14140898 0.00005301 -0.00003735 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.23598586 -0.00009440 0.00008549 -0.00000001 VJTIM 1 Mu1.0011 In1.012 In1.008 0.23683604 -0.00005332 0.00005001 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.008 0.24382567 -0.00022361 0.00021615 -0.00000005 VJTIM 1 Mu1.0013 In1.012 In1.008 0.28416486 0.00015216 -0.00015538 -0.00000002 VJTIM 1 Mu1.0014 In1.012 In1.008 0.28484375 0.00006636 -0.00005894 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.008 0.29291938 0.00041412 -0.00042601 -0.00000018 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.84642887 0.00003071 0.00002368 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.79095278 -0.00004383 -0.00004038 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.64093637 0.00003367 0.00003394 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.57729294 0.00056895 0.00058138 0.00000033 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.56645240 0.00060662 0.00061454 0.00000037 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.55955978 0.00020938 0.00024736 0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.53671541 -0.00004494 -0.00005446 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.46745763 0.00002556 0.00003072 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.41222330 0.00009086 0.00011021 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.31764642 0.00002661 0.00000248 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.31679623 0.00002424 -0.00000207 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.30980660 -0.00002198 -0.00000148 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.26946741 -0.00005164 -0.00006322 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.26878852 -0.00003356 -0.00004760 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.26071289 -0.00003090 -0.00002026 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.24191761 -0.00015541 -0.00019783 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.23695330 0.00016273 0.00020326 0.00000003 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.19863636 -0.00084072 -0.00082263 0.00000069 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.18870791 0.00098474 0.00093299 0.00000092 VJTIM 1 Mu1.0020 In1.012 In1.009 0.06054384 0.00008175 -0.00002903 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.009 0.06388244 -0.00006494 0.00002429 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.92625497 -0.00004441 -0.00003324 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.87077888 -0.00003746 -0.00003401 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.72076247 -0.00013306 -0.00012007 0.00000002 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.65711904 0.00007978 0.00012852 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.64627850 -0.00013032 -0.00009505 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.63938588 0.00069469 0.00068092 0.00000047 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.61654151 -0.00006218 -0.00006404 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.54728373 0.00003014 0.00003726 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.49204940 0.00007229 0.00008967 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.39747252 0.00002335 -0.00000207 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.39662233 0.00006140 0.00004223 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.38963270 0.00000795 0.00001812 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.34929351 0.00001180 0.00001560 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.34861462 -0.00002035 -0.00002361 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.34053900 0.00014376 0.00016403 0.00000002 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.32174371 -0.00019983 -0.00020838 0.00000004 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.31677940 0.00028710 0.00033235 0.00000010 VJTIM 1 Mu1.0018 In1.012 In1.010 -0.27846246 -0.00016351 -0.00019051 0.00000003 VJTIM 1 Mu1.0019 In1.012 In1.010 -0.26853401 0.00067405 0.00075710 0.00000051 VJTIM 1 Mu1.0020 In1.012 In1.010 -0.01928227 -0.00026610 -0.00003005 0.00000001 VJTIM 1 Mu1.0021 In1.012 In1.010 -0.01594366 -0.00020672 -0.00002078 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.93435724 0.00012914 0.00007711 0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.011 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Mu1.0015 In1.012 In1.011 -0.34864127 -0.00048124 -0.00055225 0.00000027 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.32984598 -0.00015281 -0.00020455 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.32488167 -0.00020332 -0.00028192 0.00000006 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.28656473 -0.00080069 -0.00090168 0.00000072 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.27663628 -0.00069309 -0.00078167 0.00000054 VJTIM 1 Mu1.0020 In1.012 In1.011 -0.02738454 0.00080515 0.00013193 0.00000011 VJTIM 1 Mu1.0021 In1.012 In1.011 -0.02404593 0.00079366 0.00011494 0.00000009 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.27843624 0.00002882 0.00004022 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.22296015 0.00002080 0.00002904 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.07294374 0.00010789 0.00004916 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.007 -0.00930031 0.00030522 0.00001852 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.007 0.00154023 0.00016381 -0.00000138 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.00843285 -0.00065254 0.00003349 -0.00000002 VJTIM 1 Mu1.0007 In1.013 In1.007 0.03127722 0.00004724 -0.00000837 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.007 0.10053500 -0.00002339 0.00000954 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.15576933 -0.00004971 0.00002741 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.25034621 0.00006825 -0.00005127 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.25119640 0.00009294 -0.00008786 -0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.007 0.25818603 0.00025754 -0.00023485 -0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.007 0.29852522 -0.00019385 0.00020714 -0.00000004 VJTIM 1 Mu1.0014 In1.013 In1.007 0.29920411 -0.00012922 0.00012693 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.30202606 -0.00001343 -0.00001390 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.24654997 -0.00000685 -0.00000190 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 -0.09653356 0.00002839 0.00002034 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 -0.03289013 -0.00000891 -0.00000490 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.008 -0.02204959 0.00000080 -0.00000710 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.008 -0.01515697 0.00027351 0.00001024 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 0.00768741 -0.00005629 0.00000213 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.008 0.07694518 0.00003718 -0.00001545 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.008 0.13217952 0.00010879 -0.00004931 -0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.008 0.22675640 -0.00002184 0.00000199 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.22760658 0.00002349 -0.00001931 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.008 0.23459621 -0.00011002 0.00010659 -0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.008 0.27493540 -0.00006682 0.00007311 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.008 0.27561429 -0.00010830 0.00010378 -0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.008 0.28368992 0.00027703 -0.00026324 -0.00000007 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.85565833 -0.00008566 -0.00012677 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.80018224 -0.00009761 -0.00012105 0.00000001 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0.00041264 0.00057442 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.25114707 -0.00003053 -0.00003540 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24618276 0.00009955 0.00012905 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20786582 0.00093182 0.00094625 0.00000088 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19793737 0.00093268 0.00091495 0.00000085 VJTIM 1 Mu1.0020 In1.013 In1.009 0.05131437 -0.00039645 0.00012075 -0.00000005 VJTIM 1 Mu1.0021 In1.013 In1.009 0.05465298 -0.00028698 0.00009501 -0.00000003 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.93548444 -0.00003113 -0.00005616 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.88000835 -0.00004634 -0.00007316 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.72999193 -0.00021165 -0.00017271 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.66634851 0.00004634 -0.00003020 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.65550796 -0.00003363 -0.00010672 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.64861534 0.00075070 0.00109612 0.00000082 VJTIM 1 Mu1.0007 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0.00000048 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.02851173 0.00010517 0.00001505 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.02517312 -0.00073934 -0.00010734 0.00000008 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.94358671 0.00008368 0.00005072 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.88811062 0.00011274 0.00013243 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.73809420 -0.00022270 -0.00019487 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.67445078 -0.00035407 -0.00035050 0.00000012 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.66361023 -0.00006745 -0.00024971 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.65671761 -0.00155364 -0.00159748 0.00000248 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.63387324 0.00004994 0.00006084 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.56461546 -0.00002767 -0.00002966 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.50938113 -0.00030932 -0.00037015 0.00000011 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41480425 -0.00007856 -0.00008528 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 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Mu1.0003 In1.013 In1.012 -0.81203834 0.00029879 0.00022092 0.00000007 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.74839492 0.00029436 0.00035901 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.73755437 0.00015648 0.00004283 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.73066176 -0.00055459 -0.00051334 0.00000028 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70781738 0.00002813 0.00002694 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.63855960 -0.00004693 -0.00006006 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58332527 -0.00007921 -0.00008309 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48874839 -0.00003627 -0.00005230 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48789821 0.00017422 0.00015037 0.00000003 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.48090858 0.00028477 0.00023751 0.00000007 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44056939 -0.00017165 -0.00018403 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43989050 -0.00002189 -0.00000439 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43181487 -0.00027359 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In1.007 -0.00117343 0.00001148 0.00000012 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.06808435 -0.00006329 0.00002389 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12331868 -0.00000026 -0.00001220 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.21789556 0.00002330 -0.00002539 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.21874574 0.00006581 -0.00006159 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22573537 0.00013544 -0.00013883 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26607456 0.00017366 -0.00016993 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26675345 -0.00028619 0.00029090 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27482908 -0.00012978 0.00012120 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29362437 0.00026917 -0.00028023 -0.00000008 VJTIM 1 Mu1.0017 In1.014 In1.007 0.29858867 0.00021388 -0.00020934 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.33447672 -0.00001158 0.00000543 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.27900063 0.00004764 0.00000862 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.12898421 0.00006412 0.00002699 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.06534079 0.00020829 0.00004811 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.05450024 -0.00033927 0.00007351 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.04760762 -0.00022770 0.00002388 -0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.02476325 0.00002710 0.00000343 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.04449453 0.00000206 -0.00000310 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.09972886 0.00006032 -0.00001525 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19430574 0.00003669 -0.00004569 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19515593 0.00002149 -0.00001381 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20214555 -0.00002559 0.00005785 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24248474 0.00002987 -0.00000739 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24316363 -0.00013171 0.00012586 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25123926 0.00020913 -0.00020011 -0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27003455 0.00013482 -0.00010965 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27499885 -0.00007062 0.00002885 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.88810899 0.00010481 0.00007078 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.83263290 -0.00009202 -0.00009932 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.68261649 -0.00237726 -0.00229609 0.00000546 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.61897306 -0.00084583 -0.00085511 0.00000072 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.60813252 0.00130706 0.00134091 0.00000175 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.60123990 0.00045805 0.00054833 0.00000025 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57839553 -0.00000922 0.00000290 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.50913775 0.00009247 0.00007950 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.45390341 -0.00000021 0.00000384 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.35932653 -0.00009974 -0.00008111 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.35847635 0.00001056 -0.00008283 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.35148672 -0.00011176 -0.00022252 0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.31114753 -0.00019822 -0.00019247 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.31046864 0.00038187 0.00043913 0.00000017 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.30239301 0.00019065 0.00022952 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.28359773 -0.00045146 -0.00049787 0.00000022 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.27863342 -0.00040365 -0.00043212 0.00000017 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.24031648 -0.00031286 -0.00035791 0.00000011 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.23038803 0.00010469 0.00010286 0.00000001 VJTIM 1 Mu1.0020 In1.014 In1.009 0.01886372 0.00048888 -0.00005064 -0.00000002 VJTIM 1 Mu1.0021 In1.014 In1.009 0.02220232 0.00056808 -0.00006871 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.96793509 0.00002745 0.00001927 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.91245900 0.00012209 0.00007172 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.76244259 -0.00147393 -0.00135033 0.00000199 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.69879916 0.00039022 0.00037385 0.00000015 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.68795862 -0.00066013 -0.00055349 0.00000037 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.68106600 -0.00096572 -0.00088129 0.00000085 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.65822163 0.00002695 0.00003358 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.58896385 0.00002293 -0.00000304 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.53372951 0.00003445 0.00004636 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.43915263 -0.00015276 -0.00017580 0.00000003 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.43830245 0.00008534 0.00007457 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.43131282 -0.00012904 -0.00021752 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.39097363 -0.00016933 -0.00019988 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.39029474 0.00021478 0.00025662 0.00000006 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38221911 0.00030513 0.00036502 0.00000011 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36342383 0.00001781 0.00001619 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35845952 -0.00002611 -0.00003490 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32014258 -0.00011591 -0.00013013 0.00000002 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31021413 -0.00021235 -0.00025789 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.06096238 0.00013134 0.00003919 0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.05762378 -0.00041996 -0.00014589 0.00000006 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.97603736 0.00002942 0.00000685 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.92056127 -0.00012711 -0.00002418 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.77054486 -0.00095043 -0.00079984 0.00000076 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.70690143 -0.00032117 -0.00027312 0.00000009 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.69606089 0.00098272 0.00048024 0.00000047 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.68916827 0.00077531 0.00046847 0.00000036 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.66632390 -0.00007935 -0.00009060 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.59706612 -0.00000261 0.00002255 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54183178 -0.00027931 -0.00029269 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44725491 -0.00021140 -0.00022995 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44640472 0.00009609 0.00002808 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43941509 0.00021548 0.00030972 0.00000007 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39907590 -0.00005795 0.00005249 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39839701 0.00040567 0.00045816 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.39032138 -0.00032364 -0.00038440 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37152610 -0.00023978 -0.00026609 0.00000006 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36656179 0.00007916 0.00012196 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.32824485 -0.00036036 -0.00042024 0.00000015 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.31831640 0.00022387 0.00032888 0.00000007 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.06906465 0.00097383 0.00037020 0.00000036 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.06572605 0.00309424 0.00115192 0.00000356 VJTIM 1 Mu1.0001 In1.014 In1.012 -1.04998150 0.00000802 0.00000680 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.99450541 0.00013121 0.00007967 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.84448900 -0.00188969 -0.00148173 0.00000280 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.78084557 0.00099732 0.00084469 0.00000084 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.77000503 -0.00093621 -0.00079823 0.00000075 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.76311241 -0.00120335 -0.00099742 0.00000120 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.74026804 0.00001869 0.00002024 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.67101026 -0.00007707 -0.00009000 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.61577593 -0.00011339 -0.00010158 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.52119905 -0.00028669 -0.00029084 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.52034886 0.00030770 0.00030323 0.00000009 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51335923 0.00019092 0.00016455 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47302004 -0.00021990 -0.00022299 0.00000005 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47234115 0.00019913 0.00022914 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46426552 0.00001674 0.00004631 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44547024 0.00033001 0.00035435 0.00000012 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.44050593 0.00032125 0.00035792 0.00000011 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40218899 -0.00006054 -0.00004907 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39226054 -0.00034662 -0.00040938 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.14300879 0.00031876 0.00023105 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.13967019 0.00055999 0.00040100 0.00000022 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.05921096 0.00003083 0.00004962 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -1.00373487 0.00004638 -0.00004899 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.85371846 0.00058803 0.00042719 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.79007504 -0.00078369 -0.00074618 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.77923449 0.00010606 0.00048347 0.00000005 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.77234187 -0.00032907 -0.00006458 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74949750 0.00002235 0.00004366 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.68023972 0.00008179 0.00007182 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62500539 0.00012526 0.00013296 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.53042851 0.00023391 0.00025306 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52957832 -0.00015022 -0.00006460 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52258870 -0.00046547 -0.00055279 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48224951 -0.00000476 -0.00009649 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48157061 -0.00029766 -0.00033143 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47349499 0.00019598 0.00022104 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45469970 -0.00034364 -0.00038021 0.00000013 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44973539 -0.00003684 -0.00006536 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41141845 0.00019406 0.00021133 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40149000 -0.00016746 -0.00028222 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.15223826 -0.00066004 -0.00049535 0.00000033 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.14889965 -0.00126385 -0.00097379 0.00000123 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.32553028 0.00000697 0.00000711 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.27005420 -0.00000220 -0.00000081 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.12003778 -0.00015715 -0.00010151 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.05639436 -0.00027643 -0.00008516 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.04555381 0.00008461 0.00002660 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.03866119 0.00003130 0.00001070 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.01581682 0.00001928 0.00000142 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.05344096 0.00000292 -0.00000104 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.10867529 -0.00002981 0.00001995 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20325217 -0.00000887 0.00000846 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20410236 0.00000954 -0.00000932 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21109198 -0.00006475 0.00006189 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25143117 -0.00005441 0.00007010 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25211007 0.00014229 -0.00012609 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26018569 -0.00000048 -0.00000185 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.27898098 -0.00001244 0.00001148 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28394529 -0.00018225 0.00018028 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.34912010 0.00000625 0.00001309 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.29364401 -0.00000968 0.00001678 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.14362760 0.00005750 0.00006246 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.07998417 -0.00012312 -0.00002885 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.06914363 0.00006572 -0.00005104 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.06225101 0.00027970 -0.00000999 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.03940664 -0.00003583 -0.00000535 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.02985114 0.00005511 -0.00000953 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08508547 0.00004054 -0.00001987 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.17966235 -0.00007869 0.00006718 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18051254 -0.00004171 0.00004805 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.18750217 -0.00016785 0.00015916 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.22784136 0.00024937 -0.00022994 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.22852025 0.00014906 -0.00014041 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.23659588 0.00051619 -0.00049055 -0.00000025 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25539116 -0.00012255 0.00011120 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26035547 0.00007461 -0.00005228 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.008 0.29867241 0.00013736 -0.00012254 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.90275238 -0.00003366 -0.00003708 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.84727629 0.00000980 0.00000627 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.69725987 0.00106764 0.00101743 0.00000109 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.63361645 0.00071302 0.00070540 0.00000050 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.62277590 -0.00024165 -0.00027780 0.00000007 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.61588329 0.00001212 0.00002323 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.59303891 -0.00003492 -0.00003473 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.52378113 -0.00001286 -0.00002405 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46854680 0.00006212 0.00007315 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.37396992 0.00006162 0.00004861 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.37311974 -0.00000998 0.00000491 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36613011 0.00001753 0.00005881 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32579092 0.00008049 0.00012079 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32511203 -0.00017477 -0.00020026 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31703640 -0.00007468 -0.00004292 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29824111 0.00007547 0.00007131 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29327681 0.00034614 0.00035891 0.00000012 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25495986 -0.00053748 -0.00060732 0.00000033 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24503141 0.00061153 0.00068831 0.00000042 VJTIM 1 Mu1.0020 In1.015 In1.009 0.00422033 -0.00026985 0.00000629 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00755894 -0.00030936 0.00001249 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.98257848 -0.00001873 -0.00001937 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.92710239 -0.00005842 -0.00004559 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.77708598 0.00062645 0.00058933 0.00000037 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.71344255 -0.00022242 -0.00018959 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.70260200 0.00021831 0.00019747 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.69570939 0.00062227 0.00056502 0.00000035 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.67286501 -0.00003022 -0.00002726 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.60360724 0.00002349 0.00002185 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54837290 0.00003944 0.00003657 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45379602 0.00008487 0.00008276 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45294584 0.00001582 0.00001177 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44595621 0.00009630 0.00010531 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40561702 0.00031134 0.00035191 0.00000011 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40493813 -0.00006248 -0.00005175 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39686250 0.00022743 0.00023561 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37806722 -0.00010186 -0.00011880 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37310291 0.00007925 0.00009755 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33478596 0.00012440 0.00014453 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32485751 0.00027314 0.00032053 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.07560577 -0.00067844 -0.00028400 0.00000019 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.07226716 -0.00010748 -0.00004339 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.99068075 0.00000110 -0.00000262 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.93520466 0.00006786 0.00002891 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.78518825 0.00050983 0.00036184 0.00000018 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.72154482 0.00030515 0.00024393 0.00000007 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.71070427 -0.00023736 -0.00007652 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.70381166 -0.00090366 -0.00064766 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.68096728 0.00005321 0.00004256 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.61170951 -0.00008358 -0.00009580 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55647517 -0.00010843 -0.00012166 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.46189829 0.00011616 0.00013937 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.46104811 -0.00015217 -0.00010807 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45405848 -0.00023641 -0.00019970 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41371929 -0.00067514 -0.00066875 0.00000045 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41304040 -0.00018782 -0.00022521 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40496477 -0.00099431 -0.00103039 0.00000102 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38616949 0.00022769 0.00023179 0.00000005 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.38120518 -0.00011735 -0.00013856 0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34288823 -0.00030464 -0.00034858 0.00000011 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33295979 -0.00041009 -0.00047606 0.00000020 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08370804 0.00089434 0.00045324 0.00000041 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08036943 0.00043180 0.00021415 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.06462489 -0.00000768 -0.00001234 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -1.00914880 -0.00003888 -0.00002533 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.85913239 0.00083229 0.00065252 0.00000054 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.79548896 -0.00060971 -0.00051200 0.00000031 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.78464842 0.00023609 0.00020101 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.77775580 0.00032710 0.00025560 0.00000008 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.75491142 0.00001393 0.00001282 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.68565365 -0.00000340 -0.00000730 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.63041931 -0.00006688 -0.00008282 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53584243 0.00012690 0.00012975 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53499225 -0.00015569 -0.00012725 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52800262 -0.00009054 -0.00009285 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48766343 0.00005730 0.00007732 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48698454 0.00001415 0.00001122 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47890891 -0.00018129 -0.00019315 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.46011363 -0.00001361 -0.00003789 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45514932 -0.00030569 -0.00029906 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41683237 0.00045807 0.00055381 0.00000025 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40690393 -0.00029978 -0.00038912 0.00000012 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.15765218 -0.00029532 -0.00019816 0.00000006 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15431358 0.00052387 0.00041079 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.07385435 0.00003552 0.00001287 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.01837826 0.00001269 0.00004167 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.86836185 -0.00014360 -0.00008275 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.80471842 0.00038661 0.00033761 0.00000013 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.79387788 -0.00008253 -0.00021127 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.78698526 0.00002588 -0.00010387 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.76414089 -0.00003859 -0.00002859 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.69488311 0.00012527 0.00012760 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63964877 0.00002512 0.00000888 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54507190 0.00002942 0.00002035 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54422171 -0.00032574 -0.00035510 0.00000012 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53723208 -0.00036374 -0.00033610 0.00000012 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49689289 0.00053706 0.00057426 0.00000031 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49621400 0.00006506 0.00003606 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48813837 0.00071950 0.00067722 0.00000049 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46934309 -0.00009453 -0.00007240 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46437878 -0.00010503 -0.00009386 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42606184 -0.00031400 -0.00039127 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41613339 -0.00000861 -0.00004882 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.16688164 -0.00057135 -0.00051286 0.00000029 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16354304 0.00022485 0.00014409 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.10630501 0.00003360 0.00001731 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.05082892 -0.00003535 0.00000368 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.90081250 0.00064043 0.00038579 0.00000025 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.83716908 -0.00033817 -0.00027637 0.00000009 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.82632853 0.00022227 0.00017120 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.81943592 0.00039476 0.00029942 0.00000012 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.79659154 -0.00004350 -0.00003367 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.72733376 0.00009879 0.00010265 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.67209943 0.00001309 0.00000656 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57752255 0.00033428 0.00031785 0.00000011 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57667237 -0.00063331 -0.00059272 0.00000038 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56968274 -0.00063071 -0.00059739 0.00000038 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52934355 0.00055287 0.00061592 0.00000034 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52866466 -0.00037502 -0.00042937 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.52058903 0.00027575 0.00019228 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.50179374 -0.00013520 -0.00013070 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49682944 -0.00005265 -0.00007459 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45851249 0.00022416 0.00026479 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44858404 0.00013329 0.00017270 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.19933230 -0.00067753 -0.00061569 0.00000042 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.19599369 0.00025473 0.00020556 0.00000005 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.35743288 -0.00001725 -0.00001665 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.30195679 -0.00001187 -0.00001204 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.15194037 -0.00015197 -0.00012708 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.08829695 -0.00028095 -0.00013677 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.07745640 -0.00007739 -0.00003936 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.07056379 0.00024558 0.00011848 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.04771941 0.00001844 0.00000287 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.02153837 -0.00003211 0.00000285 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.07677270 -0.00006906 0.00002783 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17134958 -0.00002814 0.00001633 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17219976 -0.00000681 0.00000988 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.17918939 -0.00006996 0.00006369 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.21952858 -0.00002388 0.00001978 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22020747 0.00014558 -0.00013438 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.22828310 -0.00003800 0.00004726 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.24707839 0.00019395 -0.00018954 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25204269 -0.00024338 0.00021879 -0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29035964 0.00044589 -0.00049075 -0.00000022 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.38102269 -0.00004997 -0.00003047 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.32554660 -0.00003235 -0.00000123 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.17553019 -0.00020968 -0.00017171 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.11188677 -0.00010328 -0.00002035 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.10104622 -0.00013753 -0.00001790 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.09415360 0.00041431 -0.00013167 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.07130923 -0.00001777 0.00000304 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 -0.00205145 -0.00007067 -0.00000094 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05318288 -0.00007649 0.00002419 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.14775976 -0.00004055 0.00003587 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.14860995 0.00004156 -0.00005095 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.15559957 0.00007584 -0.00010083 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.19593876 -0.00026221 0.00023938 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.19661766 0.00011247 -0.00009701 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.20469328 -0.00027688 0.00026825 -0.00000007 VJTIM 1 Mu1.0016 In1.016 In1.008 0.22348857 0.00017847 -0.00017695 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.22845288 0.00010213 -0.00006153 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.26676982 0.00024424 -0.00023333 -0.00000006 VJTIM 1 Mu1.0019 In1.016 In1.008 0.27669827 0.00014522 -0.00019322 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.93465497 0.00004675 0.00002938 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.87917888 0.00002990 0.00001726 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.72916247 0.00089842 0.00084658 0.00000076 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.66551904 0.00079360 0.00077926 0.00000062 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.65467850 0.00026958 0.00023003 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.64778588 -0.00065201 -0.00060797 0.00000040 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.62494150 -0.00002270 -0.00001818 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.55568373 0.00003366 0.00002093 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.50044939 0.00011636 0.00013429 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.40587251 0.00002041 0.00000694 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40502233 -0.00000728 -0.00001158 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39803270 0.00007026 0.00010585 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35769351 0.00017167 0.00021773 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35701462 -0.00012806 -0.00017574 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34893899 0.00000554 0.00008527 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.33014371 -0.00021646 -0.00029407 0.00000006 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.32517940 0.00051772 0.00053983 0.00000028 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28686245 -0.00087415 -0.00100216 0.00000088 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27693401 0.00058969 0.00067433 0.00000040 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.02768226 0.00005192 0.00000701 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02434366 -0.00078245 -0.00010415 0.00000008 VJTIM 1 Mu1.0001 In1.016 In1.010 -1.01448107 -0.00007360 -0.00006033 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.95900498 -0.00008467 -0.00006977 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.80898857 0.00005659 0.00004501 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.74534514 -0.00003376 0.00000394 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.73450460 -0.00005557 -0.00005176 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.72761198 0.00105325 0.00099755 0.00000105 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.70476761 -0.00004796 -0.00005632 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.63550983 -0.00002331 -0.00001755 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.58027549 0.00002053 0.00001789 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48569861 0.00005961 0.00003800 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48484843 -0.00005031 -0.00006139 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47785880 0.00009416 0.00009688 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43751961 -0.00019699 -0.00017659 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43684072 -0.00005398 -0.00005611 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42876509 -0.00034551 -0.00031576 0.00000011 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40996981 -0.00003108 -0.00003522 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40500550 0.00020327 0.00022272 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36668856 -0.00009926 -0.00012125 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35676011 0.00044677 0.00054605 0.00000024 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.10750836 0.00052682 0.00032262 0.00000017 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.10416976 -0.00005868 0.00002135 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.02258334 0.00017055 0.00008957 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.96710725 0.00010642 0.00006091 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.81709084 0.00210165 0.00186435 0.00000392 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.75344741 0.00047070 0.00036698 0.00000017 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.74260687 0.00086623 0.00065928 0.00000057 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.73571425 -0.00172899 -0.00116694 0.00000202 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.71286988 0.00006052 0.00005431 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.64361210 0.00019502 0.00016905 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58837776 0.00023324 0.00022333 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.49380088 0.00009821 0.00012341 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.49295070 -0.00013197 -0.00014597 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48596107 -0.00027956 -0.00029339 0.00000008 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44562188 0.00084719 0.00094124 0.00000080 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44494299 -0.00023696 -0.00026850 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43686736 0.00106801 0.00116905 0.00000125 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41807208 -0.00042920 -0.00051455 0.00000022 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.41310777 -0.00029055 -0.00031593 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37479083 -0.00073933 -0.00086149 0.00000064 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36486238 -0.00018380 -0.00024906 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.11561063 -0.00116804 -0.00078243 0.00000091 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11227203 -0.00169261 -0.00108999 0.00000184 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.09652748 -0.00001324 -0.00001274 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.04105139 -0.00006174 -0.00004013 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.89103498 0.00058269 0.00043679 0.00000025 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.82739155 -0.00026582 -0.00024390 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.81655101 0.00034665 0.00026369 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.80965839 0.00054625 0.00045135 0.00000025 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.78681402 0.00001738 0.00000778 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.71755624 -0.00002281 -0.00002791 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.66232190 0.00004728 0.00002631 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56774503 0.00005363 0.00004461 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56689484 -0.00018156 -0.00014378 0.00000003 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55990521 -0.00000548 -0.00000638 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51956602 -0.00009861 -0.00006336 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51888713 -0.00001242 -0.00001316 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.51081150 -0.00019420 -0.00017101 0.00000003 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.49201622 0.00012124 0.00012828 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48705191 -0.00038920 -0.00037179 0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44873497 0.00016626 0.00020403 0.00000003 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43880652 0.00024359 0.00026940 0.00000007 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.18955477 0.00057693 0.00051458 0.00000030 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.18621617 -0.00019497 -0.00010005 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.10575694 -0.00010097 -0.00002403 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.05028085 -0.00008766 -0.00001834 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.90026444 -0.00075599 -0.00055516 0.00000042 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.83662102 -0.00003596 -0.00004795 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.82578047 -0.00012891 -0.00000768 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.81888785 0.00064994 0.00021110 0.00000014 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.79604348 -0.00001003 -0.00001294 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.72678570 -0.00016799 -0.00011439 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.67155137 -0.00016577 -0.00015799 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57697449 -0.00012385 -0.00011627 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57612430 0.00051863 0.00049276 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56913468 0.00101842 0.00107828 0.00000110 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52879549 -0.00059258 -0.00062278 0.00000037 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52811659 0.00009091 0.00008160 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.52004097 -0.00085988 -0.00098697 0.00000085 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.50124568 0.00014136 0.00017305 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49628137 -0.00013668 -0.00011584 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45796443 0.00013064 0.00013282 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44803598 0.00062779 0.00071467 0.00000045 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.19878424 0.00065614 0.00066706 0.00000044 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.19544563 0.00191149 0.00176558 0.00000337 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.13820760 -0.00010440 -0.00007674 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.08273151 -0.00017191 -0.00007331 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.93271510 0.00386144 0.00304604 0.00001176 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.86907167 -0.00092139 -0.00072190 0.00000067 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.85823113 0.00093141 0.00067046 0.00000062 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.85133851 0.00132089 0.00099812 0.00000132 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.82849413 -0.00000875 -0.00002098 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.75923636 -0.00008830 -0.00004538 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.70400202 -0.00018153 -0.00015065 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60942514 0.00017646 0.00016033 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60857496 0.00020002 0.00027235 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.60158533 0.00077280 0.00087246 0.00000067 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.56124614 -0.00039236 -0.00024047 0.00000009 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.56056725 -0.00023600 -0.00028517 0.00000007 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.55249162 -0.00086394 -0.00093416 0.00000081 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.53369634 -0.00010189 -0.00008109 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52873203 -0.00030331 -0.00031317 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.49041508 0.00013374 0.00014086 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.48048664 0.00006167 0.00011158 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23123489 0.00026353 0.00031946 0.00000008 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.22789629 0.00183697 0.00177125 0.00000325 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.15285099 0.00001865 0.00002847 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.09737490 0.00002456 0.00001371 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.94735848 -0.00147673 -0.00122040 0.00000180 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.88371506 0.00048016 0.00036419 0.00000017 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.87287451 -0.00015390 -0.00010089 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.86598190 -0.00033299 -0.00023984 0.00000008 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.84313752 -0.00001744 -0.00002310 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.77387974 -0.00007051 -0.00005462 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71864541 -0.00009163 -0.00008638 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.62406853 -0.00001850 -0.00003274 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.62321835 -0.00030409 -0.00028445 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.61622872 -0.00043708 -0.00043595 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.57588953 -0.00064082 -0.00062162 0.00000040 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.57521064 0.00001401 0.00001995 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56713501 -0.00082587 -0.00077057 0.00000064 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54833972 0.00019604 0.00019937 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.54337542 0.00019120 0.00017503 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.50505847 -0.00036299 -0.00041592 0.00000015 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.49513002 0.00035296 0.00042762 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24587828 0.00124059 0.00133947 0.00000166 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24253967 0.00080609 0.00091537 0.00000074 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.36949294 -0.00002227 -0.00002307 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.31401685 0.00001974 0.00002129 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.16400043 0.00016023 0.00012716 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.10035701 0.00000095 -0.00000348 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.08951646 -0.00037406 -0.00020470 0.00000008 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.08262384 -0.00001566 0.00000641 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.05977947 0.00001545 0.00000350 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.00947831 -0.00003203 0.00000117 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06471264 -0.00004616 0.00001633 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.15928952 0.00004863 -0.00003604 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16013971 -0.00002199 0.00001323 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.16712933 -0.00000929 0.00000795 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.20746852 0.00019084 -0.00016565 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.20814741 -0.00003002 0.00002747 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.21622304 0.00010840 -0.00010900 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23501833 0.00026589 -0.00024350 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.23998263 -0.00006004 0.00005769 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.27829958 0.00040860 -0.00044573 -0.00000018 VJTIM 1 Mu1.0019 In1.017 In1.007 0.28822803 -0.00034077 0.00035294 -0.00000012 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.39308275 -0.00004470 -0.00001891 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.33760666 0.00000128 -0.00000976 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.18759025 -0.00011479 -0.00011645 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.12394682 0.00004751 0.00003212 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.11310628 -0.00032225 0.00012153 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.10621366 0.00019732 -0.00002128 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.08336929 -0.00001303 0.00000059 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.01411151 -0.00005820 -0.00000555 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04112282 -0.00000021 -0.00000095 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.13569970 -0.00000069 -0.00000150 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.13654989 -0.00001561 -0.00000141 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14353952 0.00000266 -0.00001703 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18387871 -0.00012781 0.00013276 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18455760 -0.00001410 0.00001588 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19263322 -0.00013476 0.00016155 -0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21142851 0.00018892 -0.00015577 -0.00000003 VJTIM 1 Mu1.0017 In1.017 In1.008 0.21639282 0.00016174 -0.00014052 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25470976 0.00023839 -0.00023389 -0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26463821 0.00028990 -0.00023204 -0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.94671503 0.00008696 0.00009912 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.89123894 -0.00005487 -0.00002873 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.74122252 -0.00117369 -0.00109066 0.00000128 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.67757910 0.00001924 0.00003800 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.66673855 0.00104845 0.00109360 0.00000115 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.65984594 -0.00004122 -0.00011082 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.63700156 -0.00002462 -0.00003793 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.56774378 0.00005854 0.00008468 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.51250945 0.00007257 0.00008242 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41793257 -0.00007439 -0.00009327 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41708239 0.00003587 0.00003275 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.41009276 0.00002528 0.00004581 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36975357 -0.00021695 -0.00033915 0.00000007 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36907468 0.00016498 0.00016729 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.36099905 -0.00019027 -0.00029413 0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.34220376 -0.00051668 -0.00052475 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33723946 0.00003465 0.00007454 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29892251 -0.00070208 -0.00083062 0.00000058 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28899406 0.00072979 0.00083991 0.00000061 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.03974232 0.00077314 0.00016786 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.03640371 0.00005527 0.00001080 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.02654113 -0.00005033 -0.00001983 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.97106504 0.00000872 0.00001691 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.82104863 -0.00107933 -0.00095326 0.00000103 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.75740520 0.00018479 0.00018996 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.74656465 -0.00053594 -0.00042039 0.00000023 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.73967204 0.00024557 0.00018251 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71682766 -0.00003030 -0.00003146 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.64756989 -0.00003992 -0.00000820 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59233555 -0.00000901 0.00000654 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49775867 -0.00009002 -0.00010583 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49690849 0.00004732 0.00003874 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48991886 0.00000058 0.00001965 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44957967 -0.00032353 -0.00038285 0.00000012 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44890078 0.00007086 0.00008385 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.44082515 -0.00023430 -0.00033610 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.42202987 0.00007586 0.00009743 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41706556 0.00019081 0.00022061 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37874861 -0.00012087 -0.00014325 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36882017 0.00041011 0.00049174 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.11956842 0.00045403 0.00027328 0.00000012 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.11622981 0.00020882 0.00012060 0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.03464340 0.00014695 0.00007834 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.97916731 0.00001033 -0.00000631 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.82915090 0.00092278 0.00084664 0.00000078 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.76550747 0.00012134 0.00008916 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.75466692 0.00123971 0.00077931 0.00000097 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.74777431 -0.00088230 -0.00060692 0.00000054 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.72492993 0.00004015 0.00003753 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.65567216 0.00016809 0.00013974 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.60043782 0.00009143 0.00007911 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50586094 -0.00009962 -0.00007683 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50501076 0.00001872 -0.00000220 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49802113 -0.00001176 -0.00003257 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45768194 0.00057434 0.00062047 0.00000036 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45700305 0.00006656 0.00008029 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44892742 0.00068778 0.00080214 0.00000055 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.43013214 -0.00051298 -0.00056531 0.00000029 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42516783 -0.00025971 -0.00030621 0.00000008 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38685088 -0.00064477 -0.00077112 0.00000050 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37692244 -0.00057875 -0.00070843 0.00000041 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.12767069 -0.00022081 -0.00022254 0.00000005 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.12433209 -0.00071849 -0.00048154 0.00000035 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.10858754 0.00000406 0.00001971 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.05311145 0.00004444 0.00003501 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.90309504 -0.00093034 -0.00071345 0.00000066 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.83945161 0.00039197 0.00029704 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.82861107 -0.00043366 -0.00034911 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.82171845 -0.00029892 -0.00025820 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.79887407 0.00002519 0.00002189 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.72961630 -0.00002237 0.00000033 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67438196 0.00003207 0.00004217 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57980508 -0.00016233 -0.00012220 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57895490 0.00004891 0.00004882 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.57196527 0.00006767 0.00005662 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.53162608 0.00017580 0.00015005 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.53094719 0.00004964 0.00006363 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.52287156 0.00033160 0.00029108 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.50407628 0.00034277 0.00033879 0.00000012 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49911197 0.00000737 0.00000174 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.46079503 0.00003171 0.00005575 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.45086658 -0.00026191 -0.00030998 0.00000008 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20161483 -0.00021016 -0.00025850 0.00000005 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.19827623 -0.00058249 -0.00055935 0.00000033 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.11781700 -0.00006284 0.00001047 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.06234091 -0.00003190 -0.00003713 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.91232450 -0.00018739 -0.00015122 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.84868107 -0.00047234 -0.00043713 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.83784053 -0.00013151 0.00024381 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.83094791 0.00026719 0.00013895 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80810354 0.00005953 0.00004074 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.73884576 -0.00005587 -0.00003913 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68361142 0.00006651 0.00006611 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58903455 0.00011280 0.00009798 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58818436 0.00025085 0.00032257 0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.58119473 0.00033481 0.00035424 0.00000012 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.54085554 -0.00046069 -0.00057680 0.00000027 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.54017665 -0.00010337 -0.00011317 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.53210102 -0.00079931 -0.00090474 0.00000072 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.51330574 -0.00014473 -0.00010836 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50834143 -0.00022021 -0.00020917 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.47002449 0.00023341 0.00025449 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.46009604 -0.00036617 -0.00036127 0.00000013 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21084429 0.00005107 0.00012898 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.20750569 -0.00119932 -0.00103034 0.00000124 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.15026766 -0.00006770 -0.00002824 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.09479157 -0.00009896 -0.00010322 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.94477515 0.00286631 0.00223895 0.00000642 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.88113173 -0.00059054 -0.00046964 0.00000028 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.87029118 0.00056359 0.00051389 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.86339857 0.00093307 0.00075846 0.00000071 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.84055419 0.00003643 0.00002888 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.77129641 -0.00003296 -0.00002146 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71606208 0.00025303 0.00021600 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.62148520 0.00020839 0.00015406 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.62063502 0.00021011 0.00028862 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.61364539 0.00040635 0.00040993 0.00000017 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.57330620 0.00007373 -0.00011310 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.57262731 -0.00014978 -0.00014534 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.56455168 -0.00014586 -0.00011582 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54575639 -0.00005238 -0.00007845 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.54079209 -0.00009365 -0.00009575 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.50247514 0.00007732 0.00008055 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.49254669 0.00039283 0.00041241 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24329495 -0.00046529 -0.00046125 0.00000021 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.23995634 -0.00237327 -0.00228350 0.00000542 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.16491104 0.00005005 0.00004197 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.10943495 0.00005609 0.00005104 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.95941854 -0.00156481 -0.00114978 0.00000180 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.89577512 0.00049621 0.00038317 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.88493457 -0.00023257 -0.00020372 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.87804195 -0.00041109 -0.00033195 0.00000014 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.85519758 -0.00003165 -0.00001916 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.78593980 0.00009396 0.00009555 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.73070547 0.00002700 0.00004500 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.63612859 -0.00022529 -0.00016886 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63527840 0.00004870 -0.00000719 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62828878 -0.00008618 -0.00008961 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58794959 0.00038839 0.00032824 0.00000013 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58727069 0.00011038 0.00012854 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57919507 0.00083462 0.00071754 0.00000060 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.56039978 -0.00010385 -0.00006363 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.55543547 0.00014111 0.00013030 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51711853 -0.00036519 -0.00041240 0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50719008 0.00003910 0.00005866 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.25793834 -0.00057665 -0.00069662 0.00000040 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25459973 0.00009497 -0.00003494 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.19681364 0.00000093 0.00004250 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.14133755 0.00007595 0.00006547 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.99132113 -0.00291599 -0.00225018 0.00000656 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.92767771 0.00051110 0.00038164 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.91683716 -0.00067344 -0.00043807 0.00000030 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.90994455 -0.00078043 -0.00067730 0.00000053 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.88710017 0.00000615 -0.00000101 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.81784239 -0.00016895 -0.00010287 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.76260806 -0.00030362 -0.00023938 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.66803118 -0.00026123 -0.00021258 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.66718100 0.00001145 0.00000461 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.66019137 -0.00023239 -0.00016802 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.61985218 -0.00093831 -0.00098783 0.00000093 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.61917329 0.00017623 0.00019054 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.61109766 -0.00110401 -0.00118908 0.00000131 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.59230237 0.00052193 0.00050867 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.58733807 0.00027176 0.00024049 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.54902112 -0.00009786 -0.00009953 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.53909267 -0.00034302 -0.00033489 0.00000011 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.28984093 0.00175967 0.00194028 0.00000341 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28650232 0.00206303 0.00224279 0.00000463 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.18814862 -0.00000749 -0.00000890 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.13267253 -0.00000020 -0.00000282 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.01734389 -0.00001523 0.00000121 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.08098731 -0.00044405 0.00020706 -0.00000009 VJTIM 1 Mu1.0005 In2.004 In2.003 0.09182786 -0.00009757 0.00004831 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 0.09872047 0.00007990 -0.00004288 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.12156485 -0.00001299 0.00001543 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.19082263 0.00003385 -0.00005441 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24605696 0.00001718 -0.00002538 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.25867808 0.00001293 0.00001032 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.20320199 -0.00000287 -0.00000466 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.05318558 0.00001728 0.00000449 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.01045785 0.00057095 -0.00003775 -0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.003 0.02129839 0.00013337 -0.00001566 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.02819101 -0.00009385 0.00001561 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05103538 0.00000204 0.00000261 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.12029316 -0.00000768 -0.00001415 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17552750 -0.00000205 -0.00000472 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.27010438 0.00001321 -0.00001760 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27095456 0.00001342 -0.00001946 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27794419 0.00004004 -0.00003570 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.88097089 -0.00001170 -0.00000781 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.82549480 -0.00002281 -0.00002286 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.67547838 -0.00019672 -0.00019866 0.00000004 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.61183496 -0.00382839 -0.00382084 0.00001463 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.60099441 0.00006103 0.00007433 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.59410179 0.00032733 0.00035058 0.00000011 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.57125742 0.00003035 0.00002391 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.50199964 -0.00004076 -0.00001828 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.44676531 -0.00000664 -0.00000336 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.35218843 -0.00005060 -0.00006664 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.35133824 0.00002883 0.00002106 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.34434862 0.00002916 0.00002503 0.00000000 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.30400943 0.00001537 -0.00001230 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.30333054 -0.00000023 -0.00001186 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.29525491 0.00008037 0.00009216 0.00000001 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27645962 0.00002371 0.00007510 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.27149532 -0.00010336 -0.00009684 0.00000001 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.23317837 -0.00002773 -0.00023640 0.00000001 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.22324992 0.00007250 0.00006943 0.00000001 VJTIM 1 Mu1.0020 In2.005 In2.004 0.02600182 0.00047185 -0.00008230 -0.00000004 VJTIM 1 Mu1.0021 In2.005 In2.004 0.02934043 0.00012566 -0.00001943 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.31462263 0.00002541 0.00002644 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.25914654 0.00000857 0.00000799 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.10913013 -0.00000147 -0.00000117 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.04548670 0.00124344 0.00034364 0.00000043 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.03464616 0.00022343 0.00003961 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.02775354 -0.00042089 -0.00006502 0.00000003 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.00490917 -0.00003138 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0.00006197 0.00005422 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 -0.58960498 -0.00001194 -0.00007566 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 -0.58875479 -0.00033598 -0.00030998 0.00000010 VJTIM 1 Mu1.0012 In2.008 In2.006 -0.58176516 -0.00018088 -0.00012316 0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.54142597 0.00001504 0.00001279 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.006 -0.54074708 -0.00020468 -0.00018989 0.00000004 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.53267146 -0.00022862 -0.00026995 0.00000006 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.51387617 0.00013781 0.00013937 0.00000002 VJTIM 1 Mu1.0017 In2.008 In2.006 -0.50891186 -0.00026566 -0.00023667 0.00000006 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.47059492 -0.00037904 -0.00079642 0.00000030 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.46066647 0.00025692 0.00029013 0.00000007 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.21141473 -0.00166548 -0.00150299 0.00000250 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.20807612 -0.00039176 -0.00033876 0.00000013 VJTIM 1 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0.00002129 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.55695058 0.00002010 -0.00029335 -0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.54887495 0.00000883 0.00003185 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.53007966 -0.00006496 -0.00012218 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.52511536 0.00004517 0.00004347 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.48679841 -0.00021543 -0.00005639 0.00000001 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.47686996 -0.00004883 -0.00005526 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.22761822 0.00371759 0.00347991 0.00001294 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.22427961 0.00021467 0.00019091 0.00000004 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.38652049 0.00001137 0.00001214 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.33104440 -0.00002608 -0.00002728 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.18102798 -0.00006759 -0.00004594 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.11738456 -0.00052211 -0.00031407 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.10654401 0.00039706 0.00020927 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.09965140 0.00026777 0.00013746 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.07680702 -0.00000250 -0.00000098 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 -0.00754924 0.00004047 0.00000137 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04768509 -0.00000172 0.00000112 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14226197 -0.00008050 0.00005830 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14311215 0.00002651 -0.00002144 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15010178 -0.00006060 0.00004121 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19044097 -0.00024642 0.00020166 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19111986 0.00035649 -0.00029710 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.19919549 0.00011268 -0.00009786 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.21799078 -0.00024518 0.00021993 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22295508 -0.00027688 0.00024761 -0.00000007 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26127203 0.00003977 -0.00003578 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27120048 0.00006531 -0.00006459 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -1.00881329 -0.00003918 -0.00002977 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.95333720 0.00010985 0.00007915 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.80332079 0.00077466 0.00061925 0.00000048 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.73967736 0.00163618 0.00151048 0.00000247 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.72883682 -0.00129002 -0.00114343 0.00000148 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.72194420 -0.00085186 -0.00077791 0.00000066 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.69909983 -0.00000752 -0.00000890 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.62984205 -0.00007807 -0.00005083 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.57460771 -0.00000520 0.00000735 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.48003084 0.00017280 0.00018746 0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.47918065 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Mu1.0003 In2.009 In2.005 -0.87385025 -0.00025146 -0.00017108 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.81020683 -0.00000873 0.00003055 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.79936628 0.00024001 0.00021519 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.79247366 0.00005521 0.00006297 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.76962929 0.00000460 -0.00000373 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.70037151 0.00001047 0.00004127 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64513718 0.00000271 0.00000942 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55056030 -0.00013496 -0.00010188 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.54971011 0.00012446 0.00010345 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.54272049 0.00004085 0.00003619 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.50238130 -0.00003225 -0.00003584 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.50170240 0.00004950 0.00005909 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.49362678 0.00000229 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In2.006 -0.82557384 -0.00003453 -0.00003401 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.75631606 -0.00011749 -0.00008354 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.70108173 -0.00015430 -0.00013039 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.60650485 -0.00065234 -0.00067008 0.00000044 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.60565467 0.00068403 0.00064970 0.00000044 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.59866504 0.00028010 0.00022445 0.00000006 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.55832585 -0.00031811 -0.00036634 0.00000012 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.55764696 0.00064660 0.00071347 0.00000046 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.54957133 0.00056330 0.00059661 0.00000034 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.53077604 0.00060620 0.00062406 0.00000038 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52581174 0.00087879 0.00090700 0.00000080 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.48749479 -0.00010589 -0.00009681 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47756634 -0.00013739 -0.00013366 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.22831460 0.00093127 0.00085149 0.00000079 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.22497599 0.00085070 0.00078028 0.00000066 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.15149080 0.00000029 0.00000065 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.09601471 -0.00001121 -0.00000790 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.94599830 0.00054330 0.00038983 0.00000021 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.88235487 0.00005766 0.00003031 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.87151433 -0.00002622 -0.00002311 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.86462171 0.00000435 0.00000691 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.84177734 0.00000453 0.00001057 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.77251956 0.00000366 -0.00000679 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.71728522 0.00002886 0.00002486 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.62270834 0.00028190 0.00025484 0.00000007 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.62185816 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Mu1.0003 In2.009 In2.008 -0.98479278 -0.00009370 -0.00008331 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.92114936 0.00041605 0.00032963 0.00000014 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.91030881 -0.00028951 -0.00022319 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.90341620 -0.00020552 -0.00016546 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.88057182 -0.00000339 -0.00000380 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.81131404 -0.00002198 -0.00001664 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.75607971 -0.00001289 -0.00000950 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.66150283 -0.00013790 -0.00008190 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.66065265 0.00008366 0.00006683 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.65366302 -0.00006085 -0.00002113 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.61332383 0.00009711 0.00009848 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.61264494 -0.00013910 -0.00012621 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.60456931 -0.00003130 -0.00003510 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58577402 0.00014102 0.00013233 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.58080972 0.00018121 0.00017010 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.54249277 -0.00003235 -0.00002104 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53256432 -0.00003903 -0.00003815 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28331258 -0.00000297 -0.00001664 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.27997397 -0.00008683 -0.00009475 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.21103102 0.15709631 -0.03740914 -0.00587684 VJTIM 2 Mu2.0005 In2.001 In1.004 4.20648888 0.10557735 -0.02516768 -0.00265714 VJTIM 2 Mu2.0007 In2.001 In1.004 4.21788725 0.13507050 -0.03212394 -0.00433900 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16475568 -0.11863719 0.02867698 -0.00340216 VJTIM 2 Mu2.0022 In2.002 In1.005 4.21225692 -0.13670588 0.03266468 -0.00446545 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21321272 -0.13473917 0.03218976 -0.00433722 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.08509530 0.00001176 0.00000620 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.06038065 -0.00001981 -0.00000830 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.07369949 -0.00013404 0.00006102 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.08073029 0.00017834 -0.00008877 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.14352904 -0.00066706 0.00057068 -0.00000038 VJTIM 2 Mu2.0006 In2.003 In1.009 0.15055006 -0.00065671 0.00058153 -0.00000038 VJTIM 2 Mu2.0007 In2.003 In1.009 0.15492741 0.00013217 -0.00012200 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.22489173 0.00014008 -0.00015396 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26045383 -0.00000501 0.00000550 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.16492141 0.00000299 0.00000525 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.14020675 0.00002294 0.00001628 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.00612661 -0.00009594 -0.00000390 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.00090419 0.00012479 -0.00000075 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.06370294 -0.00032363 0.00013494 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.07072396 -0.00059964 0.00026835 -0.00000016 VJTIM 2 Mu2.0007 In2.003 In1.010 0.07510131 0.00020730 -0.00010707 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14506563 -0.00022032 0.00020578 -0.00000005 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18062773 -0.00001690 0.00001391 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23995008 -0.00000304 -0.00000467 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.17302368 -0.00001460 -0.00001424 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.14830902 -0.00000604 -0.00000177 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.01422888 -0.00002743 -0.00000227 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.00719808 0.00003782 0.00000154 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.05560067 -0.00105249 0.00036352 -0.00000038 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06262169 0.00021211 -0.00009569 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.06699904 -0.00009539 0.00004949 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.13696336 0.00010557 -0.00015601 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.011 0.17252546 0.00000396 -0.00000635 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.011 0.23184781 -0.00006763 0.00007558 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.24696782 -0.00001226 -0.00001376 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.22225316 0.00001627 0.00000834 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.08817302 0.00002313 0.00000969 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.08114222 -0.00001733 -0.00000420 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 -0.01834347 -0.00049661 -0.00004644 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.012 -0.01132245 -0.00066295 -0.00004363 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.012 -0.00694511 0.00002106 -0.00000093 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.06301922 -0.00014735 0.00006062 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.09858132 -0.00000979 0.00000397 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15790367 -0.00005133 0.00003807 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24127373 0.00019376 -0.00017463 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24280613 0.00010221 -0.00009393 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24830870 -0.00008241 0.00007642 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29013051 -0.00028942 0.00028661 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29043876 -0.00003746 0.00003517 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29713821 0.00024222 -0.00025622 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.25619728 -0.00002200 -0.00002755 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.23148262 0.00000709 0.00000007 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.09740248 0.00005902 0.00003871 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.09037168 0.00011064 0.00005883 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.02757293 0.00016622 0.00001740 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.02055191 0.00016307 0.00001882 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.01617457 -0.00027964 -0.00003088 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.013 0.05378976 -0.00023736 0.00009187 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08935185 0.00001428 -0.00000611 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14867421 0.00012202 -0.00010393 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23204426 -0.00007140 0.00005344 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23357667 -0.00012325 0.00010541 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.23907924 0.00007270 -0.00006928 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28090105 0.00015208 -0.00014035 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28120930 0.00011017 -0.00010915 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28790875 -0.00028403 0.00027784 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.28864793 -0.00001736 -0.00002133 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.26393328 0.00003896 0.00005683 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.12985314 -0.00012224 -0.00008307 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.12282234 0.00000571 -0.00000210 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.06002359 -0.00176491 -0.00061490 0.00000109 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.05300257 0.00105492 0.00033972 0.00000036 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.04862522 -0.00020186 -0.00004804 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.02133910 -0.00013304 0.00002069 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.014 0.05690120 0.00003025 -0.00001119 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11622355 0.00007878 -0.00005054 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.19959361 0.00023779 -0.00021131 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20112601 -0.00009721 0.00008883 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.20662858 0.00005179 -0.00005992 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.24845039 -0.00033836 0.00030971 -0.00000010 VJTIM 2 Mu2.0015 In2.003 In1.014 0.24875865 0.00023006 -0.00021612 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25545809 -0.00010617 0.00009738 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27058382 0.00016965 -0.00019629 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28125625 0.00020279 -0.00020281 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.30329132 0.00000426 0.00000516 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.27857666 -0.00000550 -0.00001318 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.14449652 0.00009088 0.00006789 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.13746573 -0.00004996 -0.00003406 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.07466698 0.00053262 0.00025589 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.06764595 -0.00068490 -0.00025102 0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.06326861 0.00014024 0.00004149 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.00669572 0.00001817 -0.00000081 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04225781 0.00001086 -0.00000293 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10158017 -0.00004788 0.00002360 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18495022 0.00007019 -0.00005581 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.18648262 0.00010956 -0.00009651 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19198519 -0.00010875 0.00009571 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23380700 -0.00029942 0.00027827 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23411526 -0.00009576 0.00009226 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24081471 0.00046425 -0.00042790 -0.00000020 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25594043 -0.00016563 0.00016751 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.26661286 -0.00000631 0.00000064 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.33519391 0.00000133 0.00000094 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.31047926 0.00001206 0.00000666 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.17639912 -0.00009636 -0.00009613 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.16936832 0.00018129 0.00017204 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.10656957 -0.00036033 -0.00023508 0.00000008 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.09954855 -0.00156233 -0.00093451 0.00000146 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.09517120 0.00016198 0.00007208 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.02520688 -0.00020097 -0.00003370 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01035522 -0.00002875 0.00000160 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.06967757 0.00001336 -0.00001217 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15304763 -0.00003994 0.00003206 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15458003 0.00003769 -0.00002807 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16008260 -0.00001872 0.00002208 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20190441 0.00027489 -0.00024126 -0.00000007 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20221267 -0.00010785 0.00009305 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.20891211 -0.00029220 0.00027548 -0.00000008 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22403784 -0.00030426 0.00027931 -0.00000008 VJTIM 2 Mu2.0018 In2.003 In1.016 0.23471027 0.00014173 -0.00013978 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27183916 -0.00030747 0.00029532 -0.00000009 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28366863 -0.00029497 0.00030680 -0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.34725397 -0.00001462 -0.00001549 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.32253931 0.00001906 0.00001049 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.18845917 -0.00015922 -0.00015163 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.18142838 0.00013426 0.00012889 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.11862963 -0.00151286 -0.00100039 0.00000151 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.11160860 -0.00039121 -0.00027286 0.00000011 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.10723126 -0.00001688 -0.00001033 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.03726693 -0.00019304 -0.00004642 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 -0.00170484 -0.00004242 -0.00000044 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.05761751 -0.00006495 0.00002105 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14098757 0.00007684 -0.00006065 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14251997 0.00001017 -0.00000366 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.14802254 0.00004976 -0.00003422 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.18984435 -0.00006578 0.00003325 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19015261 -0.00004813 0.00004763 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.19685206 -0.00020650 0.00019323 -0.00000004 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21197778 -0.00001904 0.00002447 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22265021 0.00022091 -0.00019919 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.25977911 -0.00017952 0.00022744 -0.00000004 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27160857 -0.00024545 0.00026009 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.13016602 0.00000621 0.00000554 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.10545136 -0.00001920 -0.00000993 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.02862878 -0.00013211 0.00002280 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.03565958 0.00018209 -0.00004026 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.09845833 -0.00036684 0.00022489 -0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.007 0.10547935 -0.00030549 0.00018917 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.007 0.10985669 0.00000325 0.00000837 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.17982102 0.00021045 -0.00027844 -0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21538311 -0.00000580 0.00000478 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27470547 -0.00001044 0.00002614 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.15375584 -0.00000569 -0.00000223 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.12904118 -0.00004480 0.00001924 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.00503896 0.00000767 0.00000005 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.01206976 -0.00002648 0.00000266 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.07486851 -0.00022874 0.00013328 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.08188953 0.00028723 -0.00013173 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.008 0.08626688 -0.00024995 -0.00005557 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 0.15623120 0.00039971 0.00061808 0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19179330 0.00002058 -0.00001369 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25111565 -0.00009317 0.00009713 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.70738811 -0.00001367 -0.00000779 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.68267345 0.00007357 0.00008849 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.54859331 0.00070964 0.00074987 0.00000053 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.54156251 -0.00098298 -0.00107813 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.47876377 0.00238744 0.00269553 0.00000644 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.47174274 0.00272916 0.00310428 0.00000847 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.46736540 -0.00015637 -0.00018729 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39740107 -0.00045942 -0.00063477 0.00000029 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36183898 0.00001795 0.00001968 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.30251662 -0.00003141 -0.00004937 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21914657 -0.00000009 -0.00002619 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21761417 -0.00001389 -0.00001049 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.21211160 -0.00001914 0.00000928 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.17028978 -0.00018815 -0.00019969 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16998153 0.00006486 0.00007275 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16328208 0.00035223 0.00032922 0.00000012 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14815636 -0.00000852 -0.00001400 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13748392 0.00001549 0.00002318 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.10035503 -0.00006576 -0.00005144 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08852556 -0.00003715 -0.00001638 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.11280466 -0.00000128 -0.00000104 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.16030590 -0.00042033 0.00037413 -0.00000016 VJTIM 2 Mu2.0023 In2.004 In1.009 0.16172869 0.00053082 -0.00046784 -0.00000025 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20917144 -0.00013906 0.00012428 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.78721421 -0.00002373 -0.00001128 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.76249955 -0.00007620 -0.00004414 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.62841941 0.00036702 0.00036459 0.00000013 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.62138862 -0.00078051 -0.00078761 0.00000061 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.55858987 0.00128583 0.00138500 0.00000178 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.55156884 0.00276756 0.00303079 0.00000839 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.54719150 -0.00078290 -0.00083394 0.00000065 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47722717 0.00095170 0.00090019 0.00000086 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44166508 0.00003604 0.00005237 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38234272 -0.00000681 -0.00003348 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29897267 0.00003282 0.00001126 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29744027 0.00002333 0.00000012 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29193770 -0.00002907 -0.00001892 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.25011589 -0.00008834 -0.00007271 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24980763 0.00007619 0.00008323 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24310818 0.00019015 0.00021497 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22798246 0.00018864 0.00017967 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21731003 -0.00015374 -0.00014361 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.18018113 0.00058638 0.00052736 0.00000031 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16835166 0.00028648 0.00027035 0.00000008 VJTIM 2 Mu2.0021 In2.004 In1.010 0.03297856 -0.00008518 0.00001781 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.08047980 -0.00009912 0.00005056 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.08190259 -0.00034849 0.00014380 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.12934534 0.00096131 -0.00071151 -0.00000068 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.79531648 0.00002030 0.00000509 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.77060182 0.00001770 -0.00008738 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.63652168 0.00072622 0.00071089 0.00000052 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.62949089 0.00018096 0.00019426 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.56669214 0.00385020 0.00414551 0.00001596 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55967111 -0.00130358 -0.00143702 0.00000187 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.55529377 0.00038579 0.00016743 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48532944 -0.00050539 0.00041501 -0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44976735 -0.00004748 -0.00006201 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.39044500 0.00024519 0.00029882 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30707494 0.00003663 0.00000057 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30554254 -0.00003868 -0.00003704 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.30003997 -0.00003947 -0.00005339 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25821816 0.00009012 0.00008537 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25790990 -0.00008143 -0.00001873 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.25121045 -0.00005258 -0.00009743 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23608473 -0.00008093 -0.00008715 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22541230 -0.00017534 -0.00019880 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18828340 -0.00021284 -0.00026491 0.00000006 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17645393 0.00066950 0.00054272 0.00000036 VJTIM 2 Mu2.0021 In2.004 In1.011 0.02487629 0.00026058 -0.00004192 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.07237753 0.00089500 -0.00033875 -0.00000030 VJTIM 2 Mu2.0023 In2.004 In1.011 0.07380032 0.00032888 -0.00014697 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.011 0.12124307 -0.00327593 0.00228335 -0.00000748 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.86926062 -0.00000837 -0.00000030 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.84454596 -0.00004109 -0.00001066 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.71046582 0.00033417 0.00030665 0.00000010 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.70343503 -0.00051147 -0.00048705 0.00000025 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.64063628 0.00233297 0.00217405 0.00000507 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.63361525 0.00272666 0.00270053 0.00000736 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.62923791 -0.00046974 -0.00036584 0.00000017 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55927358 0.00049553 0.00044073 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52371149 -0.00001354 -0.00001114 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46438914 0.00012785 0.00012868 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.38101908 0.00005265 0.00003433 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37948668 0.00001416 -0.00001074 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37398411 -0.00005275 -0.00006633 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.33216230 0.00038892 0.00041431 0.00000016 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.33185404 0.00005014 0.00005056 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32515459 -0.00032247 -0.00036435 0.00000012 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.31002887 0.00013490 0.00018669 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29935644 -0.00018101 -0.00024053 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26222755 0.00079251 0.00085100 0.00000067 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.25039808 0.00075184 0.00080324 0.00000060 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.04906785 -0.00003790 -0.00001016 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00156661 0.00070834 0.00000660 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00014382 -0.00080188 -0.00000068 0.00000000 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04729893 -0.00000312 0.00000166 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.87849008 0.00009518 0.00008934 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.85377543 -0.00006251 0.00010897 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.71969529 -0.00013739 -0.00011466 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.71266449 -0.00037265 -0.00035798 0.00000013 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64986574 -0.00109184 -0.00098072 0.00000107 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.64284472 -0.00059180 -0.00063840 0.00000038 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.63846737 0.00071052 0.00103977 0.00000074 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.56850305 0.00102065 0.00017549 0.00000018 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53294095 0.00005851 0.00007789 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47361860 -0.00032833 -0.00040117 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.39024854 -0.00001313 -0.00001309 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38871614 -0.00003150 0.00001788 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38321357 0.00001413 0.00000581 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.34139176 0.00001760 -0.00000165 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.34108350 -0.00003211 -0.00012459 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33438406 0.00031577 0.00040703 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31925833 -0.00004381 0.00002557 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30858590 0.00002035 0.00004036 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27145701 -0.00030434 -0.00021969 0.00000007 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25962754 -0.00029467 -0.00033523 0.00000010 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.05829731 -0.00034295 -0.00009555 0.00000003 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.01079607 -0.00061673 -0.00003609 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.00937328 0.00224735 0.00012097 0.00000027 VJTIM 2 Mu2.0024 In2.004 In1.013 0.03806947 0.00233778 -0.00055119 -0.00000129 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.91094074 0.00005245 0.00004924 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.88622608 -0.00014361 -0.00007405 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.75214594 0.00176853 0.00151222 0.00000267 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.74511514 0.00043722 0.00040137 0.00000018 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.68231640 0.00711615 0.00674696 0.00004801 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.67529537 -0.00408682 -0.00406088 0.00001660 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.67091803 0.00045940 0.00044752 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.60095370 0.00048259 0.00037516 0.00000018 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56539161 -0.00000754 0.00000449 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50606925 -0.00026960 -0.00025925 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.42269920 0.00008660 0.00002434 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.42116680 -0.00009503 0.00000097 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41566423 -0.00019729 -0.00023766 0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37384241 0.00053711 0.00052468 0.00000028 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37353416 -0.00040425 -0.00047572 0.00000019 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36683471 0.00004418 0.00008454 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.35170899 -0.00044360 -0.00027009 0.00000012 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.34103655 -0.00038401 -0.00040985 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30390766 0.00044391 0.00057925 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.29207819 0.00003944 0.00012277 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09074797 0.00000210 0.00004589 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04324673 0.00070068 0.00017872 0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04182394 0.00278062 0.00065474 0.00000182 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00561881 0.00143022 -0.00004886 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.92558413 -0.00003523 -0.00002615 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.90086947 0.00003950 0.00006581 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.76678933 -0.00068253 -0.00061174 0.00000042 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.75975853 -0.00034015 -0.00026236 0.00000009 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.69695978 -0.00223658 -0.00227555 0.00000509 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68993876 0.00263952 0.00240144 0.00000634 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.68556142 -0.00047317 -0.00041045 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.61559709 -0.00011971 -0.00014371 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.58003499 -0.00005250 -0.00005905 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.52071264 0.00015329 0.00016204 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43734259 0.00006897 0.00007656 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43581018 0.00006155 0.00000766 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.43030761 -0.00004516 -0.00003304 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38848580 0.00053640 0.00055456 0.00000030 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38817755 0.00013015 0.00012479 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.38147810 -0.00100178 -0.00101524 0.00000102 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36635238 0.00034209 0.00028958 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35567994 0.00004460 0.00004052 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31855105 0.00035280 0.00050725 0.00000018 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30672158 0.00054885 0.00062669 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.10539136 0.00001524 -0.00000792 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.05789011 0.00080762 0.00029242 0.00000024 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.05646733 -0.00237337 -0.00076512 0.00000182 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.00902457 0.00094152 0.00004927 0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.95748672 -0.00002958 -0.00000963 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.93277206 0.00000089 0.00006576 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.79869192 0.00040552 0.00040589 0.00000016 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.79166112 -0.00153240 -0.00141840 0.00000217 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.72886238 0.00208281 0.00198825 0.00000414 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.72184135 0.00698754 0.00682216 0.00004767 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.71746401 -0.00091962 -0.00076624 0.00000070 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.64749968 0.00072958 0.00051429 0.00000038 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.61193759 0.00008768 0.00011101 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.55261523 -0.00005458 -0.00009393 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46924518 -0.00003482 -0.00003865 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46771278 0.00006348 0.00002602 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.46221021 0.00010826 0.00013857 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.42038839 -0.00091027 -0.00095815 0.00000087 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.42008014 0.00037278 0.00032401 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.41338069 0.00107538 0.00120971 0.00000130 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39825497 0.00049506 0.00051570 0.00000026 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38758253 -0.00015741 -0.00021988 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.35045364 0.00052244 0.00081080 0.00000042 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33862417 0.00081498 0.00093456 0.00000076 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13729395 0.00004335 0.00001582 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.08979270 -0.00121817 -0.00061267 0.00000075 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.08836992 0.00015552 0.00015500 0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04092716 0.00211958 0.00049000 0.00000104 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.96954678 0.00001595 0.00001314 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.94483212 -0.00009629 -0.00013844 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.81075198 0.00159383 0.00136103 0.00000217 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.80372118 -0.00078639 -0.00072312 0.00000057 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.74092243 0.00680478 0.00630365 0.00004289 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.73390141 0.00204533 0.00199397 0.00000408 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.72952407 -0.00031948 -0.00031192 0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.65955974 0.00081179 0.00087944 0.00000071 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.62399764 0.00005905 0.00005459 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.56467529 0.00018570 0.00015915 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.48130524 0.00008267 0.00000398 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47977283 -0.00002425 -0.00003531 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.47427026 -0.00010399 -0.00009713 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.43244845 -0.00021412 -0.00026479 0.00000006 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.43214020 -0.00009044 0.00003062 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.42544075 0.00072098 0.00075097 0.00000054 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.41031503 -0.00000499 0.00000651 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39964259 -0.00047926 -0.00051358 0.00000025 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.36251370 0.00075671 0.00059464 0.00000045 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.35068423 0.00048501 0.00058853 0.00000029 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.14935401 -0.00004036 -0.00001861 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10185276 0.00015674 -0.00001018 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10042998 0.00073753 0.00041459 0.00000031 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05298722 -0.00302472 -0.00090641 0.00000274 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.20069548 0.00000886 0.00000557 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.17598082 -0.00002554 -0.00002025 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.04190068 0.00009202 0.00002335 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.03486988 -0.00012426 -0.00002640 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.02792886 -0.00019090 0.00002305 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03494989 -0.00042495 0.00008650 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.03932723 -0.00004104 0.00001432 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.10929156 0.00028551 -0.00024068 -0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14485365 -0.00000022 0.00000002 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20417601 -0.00000171 0.00000101 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28754606 -0.00005308 0.00005854 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28907846 -0.00002037 0.00002367 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29458103 0.00002231 -0.00002391 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.22428530 0.00003226 -0.00000189 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.19957064 -0.00004865 0.00002070 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.06549050 -0.00005077 -0.00001567 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.05845970 -0.00000570 0.00000052 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.00433905 -0.00010216 0.00000157 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01136007 0.00000503 -0.00000517 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.01573741 0.00016688 -0.00000351 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.08570174 0.00050263 0.00038495 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.008 0.12126384 -0.00001021 0.00002124 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.18058619 0.00001153 -0.00001063 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.26395624 -0.00000106 0.00000914 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26548865 0.00005422 -0.00005524 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.27099122 -0.00005203 0.00004744 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.77791757 -0.00001404 -0.00000976 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.75320291 0.00007878 0.00008837 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.61912277 -0.00025011 -0.00024688 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.61209198 0.00035793 0.00036357 0.00000013 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.54929323 0.00205877 0.00202185 0.00000416 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.54227220 0.00320464 0.00339676 0.00001089 VJTIM 2 Mu2.0007 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0.00098698 0.00084948 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51219454 -0.00001327 -0.00001546 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45287219 0.00000734 0.00000966 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.36950213 -0.00002092 0.00000390 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.36796973 0.00001583 0.00004745 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36246716 0.00008633 0.00010107 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32064535 -0.00000796 -0.00001636 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32033709 -0.00005582 -0.00008330 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31363764 -0.00002985 -0.00004736 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.29851192 -0.00010530 -0.00013329 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.28783949 0.00001854 0.00001587 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25071060 -0.00006498 -0.00005078 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.23888113 -0.00005431 -0.00006364 0.00000000 VJTIM 2 Mu2.0021 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0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.46097446 -0.00003165 -0.00004206 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.37760440 -0.00001612 -0.00000550 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37607200 0.00000525 -0.00000153 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37056943 -0.00005246 -0.00004948 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.32874762 -0.00000028 -0.00001790 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.32843936 0.00008113 0.00010062 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32173992 -0.00010876 -0.00011436 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30661419 0.00002362 0.00004533 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29594176 0.00016869 0.00017696 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.25881287 0.00008022 -0.00011126 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24698340 -0.00009385 -0.00010608 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.04565317 -0.00013478 -0.00003511 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 0.00184807 -0.00087064 0.00000999 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.011 0.00327086 -0.00019627 0.00000328 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.05071361 0.00050331 -0.00014656 -0.00000007 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.93979008 -0.00000171 -0.00002037 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.91507543 -0.00001761 0.00000773 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.78099529 0.00006531 0.00003339 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.77396449 -0.00000010 0.00002861 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.71116574 0.00123406 0.00121996 0.00000151 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.70414472 0.00155691 0.00142966 0.00000223 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.69976737 -0.00011359 -0.00022479 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.62980305 0.00047224 0.00036705 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59424095 -0.00001481 -0.00001702 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53491860 -0.00000611 -0.00000699 0.00000000 VJTIM 2 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0.00002358 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.02323053 -0.00001775 -0.00000241 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.94901955 -0.00001683 -0.00008728 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.92430489 -0.00011769 0.00005142 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.79022475 0.00044074 0.00029856 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.78319395 0.00061426 0.00050542 0.00000031 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.72039520 -0.00059718 -0.00060346 0.00000036 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.71337418 0.00105801 0.00111505 0.00000118 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.70899684 -0.00050514 -0.00073656 0.00000037 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63903251 0.00139996 0.00041349 0.00000058 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60347041 -0.00007706 -0.00008132 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54414806 0.00004942 0.00005579 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46077800 -0.00000968 -0.00001397 0.00000000 VJTIM 2 Mu2.0012 In2.005 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VJTIM 2 Mu2.0001 In2.005 In1.014 -0.98147020 0.00007424 0.00004445 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.95675554 -0.00009090 -0.00003212 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.82267540 -0.00082252 -0.00065476 0.00000054 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.81564461 -0.00069413 -0.00061517 0.00000043 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.75284586 0.00489327 0.00433445 0.00002121 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.74582483 -0.00316574 -0.00288841 0.00000914 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.74144749 0.00024117 0.00024681 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.67148316 0.00044978 0.00032108 0.00000014 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63592107 -0.00002370 -0.00001577 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57659872 0.00003116 0.00003176 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49322866 -0.00006320 -0.00003500 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49169626 -0.00005745 -0.00010280 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48619369 0.00011579 0.00012267 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44437188 -0.00006210 -0.00005039 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44406362 0.00004768 0.00005469 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43736417 -0.00000480 -0.00000797 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42223845 -0.00002714 0.00023944 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41156602 0.00000596 0.00001502 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37443713 -0.00031469 -0.00021857 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36260766 -0.00002970 -0.00004099 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.16127743 0.00019855 0.00019759 0.00000004 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.11377619 0.00020904 0.00013687 0.00000003 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.11235340 -0.00032885 -0.00018841 0.00000006 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.06491065 -0.00016407 -0.00005931 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.99611359 -0.00003650 -0.00004561 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.97139893 0.00005632 0.00007206 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.83731879 0.00035582 0.00029315 0.00000010 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.83028799 0.00033330 0.00028431 0.00000009 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.76748925 -0.00184343 -0.00171761 0.00000317 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.76046822 0.00196620 0.00160866 0.00000316 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.75609088 -0.00010782 -0.00014722 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.68612655 -0.00014366 -0.00016897 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.65056446 -0.00000796 -0.00000897 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59124210 -0.00001710 -0.00001916 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50787205 -0.00011133 -0.00009198 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.50633965 0.00003989 0.00007099 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.50083708 0.00018044 0.00016470 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45901526 -0.00004613 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In1.016 -0.86922138 0.00008138 0.00004525 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.86219059 0.00049041 0.00045344 0.00000022 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.79939184 0.00148509 0.00142031 0.00000211 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.79237081 0.00527615 0.00478178 0.00002523 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.78799347 -0.00011147 -0.00019645 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.71802914 0.00082170 0.00052740 0.00000043 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.68246705 -0.00002240 -0.00002563 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.62314470 0.00001206 0.00001383 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.53977464 0.00008213 0.00007656 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.53824224 0.00003195 0.00006204 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.53273967 -0.00008346 -0.00005745 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.49091786 0.00010103 0.00010055 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.49060960 -0.00000001 0.00003132 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.48391015 -0.00016622 -0.00019864 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.46878443 -0.00033892 -0.00039143 0.00000013 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.45811200 0.00013216 0.00015752 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.42098311 -0.00029788 -0.00010120 0.00000003 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40915364 -0.00008754 -0.00010182 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.20782341 -0.00007356 -0.00006237 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.16032217 0.00049164 0.00040867 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.15889938 -0.00019756 -0.00016742 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.11145663 -0.00020930 -0.00011752 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.04007624 0.00004056 0.00005302 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -1.01536158 -0.00007755 -0.00010987 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.88128144 -0.00053430 -0.00043277 0.00000023 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.87425064 -0.00015395 -0.00012342 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.81145190 0.00505952 0.00439910 0.00002226 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.80443087 0.00140216 0.00126320 0.00000177 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.80005353 0.00003102 0.00000931 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.73008920 0.00078325 0.00079372 0.00000062 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69452711 0.00000871 0.00000227 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63520475 -0.00001201 -0.00001121 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.55183470 -0.00000134 0.00003477 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.55030230 0.00001192 0.00002492 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54479973 0.00005593 0.00006342 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50297791 -0.00000208 0.00000414 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.50266966 -0.00006078 -0.00012355 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49597021 -0.00009020 -0.00010247 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.48084449 0.00001189 -0.00003646 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.47017205 0.00015594 0.00016724 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.43304316 0.00034374 -0.00000518 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.42121369 -0.00003625 -0.00004924 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.21988347 -0.00004560 -0.00004018 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.17238223 -0.00026903 -0.00024399 0.00000007 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.17095944 -0.00018817 -0.00015250 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.12351669 0.00032297 0.00019889 0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.25664003 0.00002091 0.00002546 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.23192538 0.00000993 0.00001105 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.09784524 0.00003862 0.00001699 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.09081444 -0.00004743 -0.00001838 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.02801569 -0.00094441 -0.00015945 0.00000015 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.02099467 -0.00090512 -0.00011137 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.01661732 0.00029293 0.00003428 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.05334701 0.00013374 -0.00006725 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.08890910 -0.00001159 -0.00000019 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.14823145 -0.00007847 0.00004965 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23160151 0.00021717 -0.00017320 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23313391 0.00009276 -0.00006540 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.23863648 -0.00014488 0.00013901 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28045829 -0.00038304 0.00039553 -0.00000015 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28076655 0.00002007 -0.00003363 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28746600 0.00046124 -0.00051036 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.28022985 0.00002580 -0.00002337 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.25551519 -0.00002056 0.00001821 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.12143505 0.00012663 0.00010204 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.11440426 0.00010474 0.00008781 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.05160551 -0.00048766 -0.00014116 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.04458448 -0.00003072 0.00002845 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.04020714 0.00023616 -0.00005449 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.02975719 0.00031538 0.00011885 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06531928 0.00000399 0.00000879 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12464164 0.00001606 -0.00001090 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.20801169 0.00015185 -0.00012134 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.20954409 0.00009326 -0.00006599 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21504666 -0.00006252 0.00004755 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25686847 -0.00023227 0.00021278 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.25717673 -0.00004343 0.00004342 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26387618 0.00017321 -0.00013987 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.27900190 -0.00020035 0.00016445 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.28967433 0.00016820 -0.00026996 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.83386213 -0.00008640 -0.00007732 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.80914747 -0.00000107 0.00000840 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.67506733 -0.00050128 -0.00046472 0.00000023 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.66803653 0.00072379 0.00069734 0.00000050 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.60523778 0.00367940 0.00381895 0.00001405 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.59821676 0.00399861 0.00423954 0.00001695 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.59383941 -0.00080363 -0.00089407 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.52387509 -0.00029631 -0.00040855 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48831299 -0.00001630 -0.00001023 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42899064 0.00016380 0.00020123 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34562058 -0.00005546 -0.00010803 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34408818 0.00009120 0.00006680 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33858561 0.00023032 0.00025810 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29676380 0.00026834 0.00042374 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29645554 -0.00006618 -0.00009092 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28975610 -0.00044715 -0.00062446 0.00000028 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27463038 0.00037012 0.00043482 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26395794 -0.00033505 -0.00038933 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22682905 0.00110476 0.00114215 0.00000126 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21499958 0.00114516 0.00117616 0.00000135 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01366936 -0.00005081 -0.00000425 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.03383189 0.00075218 -0.00014649 -0.00000011 VJTIM 2 Mu2.0023 In2.006 In1.009 0.03525468 -0.00088721 0.00018035 -0.00000016 VJTIM 2 Mu2.0024 In2.006 In1.009 0.08269743 0.00016263 -0.00006613 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.91368823 0.00003308 0.00001322 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.88897357 -0.00004756 -0.00003063 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.75489343 0.00002276 0.00001638 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.74786263 0.00067057 0.00062009 0.00000042 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.68506388 0.00055441 0.00061578 0.00000034 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.67804286 0.00193723 0.00198745 0.00000385 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.67366552 0.00024959 0.00009996 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.60370119 0.00078329 0.00067832 0.00000053 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56813909 0.00002020 0.00002701 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50881674 0.00005622 0.00008039 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42544668 -0.00012678 -0.00012202 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42391428 0.00000173 0.00001980 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41841171 0.00021436 0.00025186 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37658990 0.00014090 0.00017741 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37628165 -0.00002112 -0.00003366 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36958220 -0.00019544 -0.00029979 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35445648 0.00008637 0.00008124 0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34378404 -0.00013975 -0.00013575 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30665515 0.00029098 0.00036637 0.00000011 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29482568 0.00021211 0.00024149 0.00000005 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09349546 0.00017744 0.00008286 0.00000001 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.04599421 -0.00019628 -0.00005008 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.04457143 0.00011894 0.00002760 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.010 0.00287133 -0.00073999 0.00001327 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.92179050 -0.00004301 0.00001988 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.89707584 -0.00001601 -0.00006631 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.76299570 -0.00121839 -0.00107816 0.00000131 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.75596490 -0.00094949 -0.00085226 0.00000081 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.69316615 0.00436871 0.00424516 0.00001855 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.68614513 -0.00031878 -0.00043873 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.68176779 -0.00072721 -0.00030082 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.61180346 -0.00037278 0.00040610 -0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57624136 -0.00002580 -0.00000698 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51691901 -0.00003056 -0.00004224 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43354896 -0.00002103 -0.00005846 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43201655 0.00005962 0.00006733 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42651398 -0.00006329 -0.00007594 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38469217 -0.00001102 0.00007798 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38438392 -0.00006944 -0.00011163 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37768447 -0.00020193 -0.00018943 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36255875 0.00004340 0.00005049 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35188631 -0.00014287 -0.00022112 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31475742 0.00034057 0.00020838 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30292795 0.00068891 0.00080722 0.00000056 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.10159773 -0.00058771 -0.00029433 0.00000017 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.05409648 0.00119670 0.00035691 0.00000043 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.05267370 -0.00091078 -0.00025608 0.00000023 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.00523094 0.00265231 0.00008506 0.00000023 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.99573464 -0.00001174 -0.00001276 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.97101998 -0.00001154 0.00000772 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.83693984 -0.00048907 -0.00037394 0.00000018 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.82990904 0.00070485 0.00057065 0.00000040 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.76711029 0.00085857 0.00062684 0.00000054 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.76008927 0.00103944 0.00088601 0.00000092 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.75571193 -0.00004804 0.00001348 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.68574760 0.00035903 0.00028132 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.65018551 0.00000551 0.00001442 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59086315 -0.00005397 -0.00004832 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50749310 0.00017123 0.00013161 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50596069 0.00011366 0.00009879 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.50045812 -0.00004224 -0.00001276 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45863631 -0.00030130 -0.00030167 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45832806 -0.00004523 -0.00004595 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45162861 0.00021802 0.00022998 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43650289 -0.00021592 -0.00024562 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42583045 0.00016442 0.00020205 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38870156 -0.00019284 -0.00025231 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37687209 -0.00028833 -0.00035150 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.17554187 0.00002942 0.00001873 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.12804062 -0.00031881 -0.00023691 0.00000008 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.12661784 0.00037268 0.00027650 0.00000010 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.07917508 0.00002112 0.00000776 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -1.00496410 0.00006441 -0.00001764 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.98024944 -0.00008461 0.00001558 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.84616930 -0.00031708 -0.00023799 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.83913850 0.00030723 0.00029479 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.77633976 -0.00010282 0.00005389 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.76931873 0.00024183 0.00021383 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.76494139 0.00017365 0.00000662 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.69497706 0.00095612 0.00025558 0.00000024 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65941497 0.00010525 0.00008888 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.60009261 0.00014938 0.00017825 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51672256 -0.00002692 -0.00000212 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51519016 -0.00013694 -0.00019577 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50968759 0.00025857 0.00029913 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46786577 -0.00014186 -0.00017381 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46755752 0.00016567 0.00025913 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46085807 -0.00015098 -0.00021998 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44573235 0.00013274 0.00031366 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43505991 0.00013404 0.00022146 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39793102 0.00043881 0.00073903 0.00000032 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38610155 -0.00057257 -0.00067040 0.00000038 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.18477133 -0.00076692 -0.00061800 0.00000047 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.13727009 -0.00092192 -0.00062625 0.00000058 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.13584730 -0.00151303 -0.00106961 0.00000162 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.08840455 -0.00183246 -0.00094154 0.00000173 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.03741476 0.00022700 0.00014046 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -1.01270010 -0.00006003 -0.00002815 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.87861996 -0.00280335 -0.00214542 0.00000601 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.87158916 -0.00104568 -0.00089173 0.00000093 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.80879041 0.00627077 0.00537639 0.00003371 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.80176939 -0.00467977 -0.00418242 0.00001957 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.79739204 0.00164832 0.00135877 0.00000224 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72742772 0.00036105 0.00022099 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69186562 0.00026939 0.00023687 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63254327 0.00021772 0.00021681 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54917321 -0.00001572 -0.00005377 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54764081 -0.00016440 -0.00022693 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.54213824 0.00030118 0.00032134 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.50031643 -0.00064822 -0.00058195 0.00000038 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.50000817 0.00050412 0.00057191 0.00000029 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49330873 -0.00022371 -0.00024741 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47818301 -0.00072965 -0.00058822 0.00000043 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46751057 -0.00045398 -0.00049140 0.00000022 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.43038168 0.00005198 0.00015528 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41855221 -0.00000572 -0.00001428 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.21722199 -0.00210882 -0.00180715 0.00000381 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.16972074 -0.00132392 -0.00110082 0.00000146 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.16829795 -0.00257599 -0.00209514 0.00000540 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12085520 -0.00100234 -0.00066338 0.00000066 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.05205814 -0.00011232 -0.00009458 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.02734348 0.00000639 0.00002701 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.89326334 0.00118147 0.00093087 0.00000110 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.88623255 0.00054575 0.00042440 0.00000023 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.82343380 -0.00218739 -0.00200564 0.00000439 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.81641277 0.00247292 0.00203979 0.00000504 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.81203543 -0.00091464 -0.00075744 0.00000069 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.74207110 -0.00009325 -0.00009474 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70650901 -0.00001916 -0.00000730 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64718666 -0.00001744 -0.00001346 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.56381660 0.00036330 0.00036684 0.00000013 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.56228420 0.00010219 0.00013098 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55678163 -0.00049143 -0.00047494 0.00000023 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51495982 -0.00022236 -0.00020795 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51465156 -0.00013542 -0.00012579 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50795211 0.00065775 0.00062231 0.00000041 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.49282639 0.00041958 0.00035115 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.48215396 0.00014664 0.00018223 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44502507 0.00031459 0.00047603 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.43319560 0.00037260 0.00045129 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23186537 0.00070620 0.00061609 0.00000044 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.18436413 -0.00056941 -0.00054741 0.00000031 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18294134 0.00154606 0.00136922 0.00000212 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.13549859 -0.00075042 -0.00052020 0.00000039 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.08396074 -0.00005772 -0.00006497 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.05924608 0.00000433 0.00004194 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.92516594 -0.00013788 -0.00011494 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.91813514 0.00189941 0.00153852 0.00000292 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.85533639 0.00054423 0.00049366 0.00000027 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.84831537 0.00514421 0.00456538 0.00002349 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.84393802 -0.00039774 -0.00036807 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.77397370 0.00056591 0.00034757 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73841160 -0.00003014 -0.00002517 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67908925 0.00008126 0.00010574 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59571919 -0.00050125 -0.00050644 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.59418679 -0.00000082 0.00002033 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58868422 0.00057943 0.00063150 0.00000037 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54686241 0.00089997 0.00097909 0.00000088 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54655415 -0.00020565 -0.00018292 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53985471 -0.00088735 -0.00108362 0.00000096 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.52472899 0.00032138 0.00026157 0.00000008 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.51405655 0.00011084 0.00011898 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47692766 -0.00019544 -0.00001912 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.46509819 -0.00010425 -0.00009361 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26376797 0.00034864 0.00031096 0.00000011 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21626672 -0.00004774 0.00004792 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21484393 0.00003859 -0.00011023 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16740118 -0.00168814 -0.00134910 0.00000228 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.09602079 0.00008677 0.00009534 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.07130613 -0.00004472 -0.00006690 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.93722599 -0.00210347 -0.00157501 0.00000331 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.93019520 0.00054620 0.00039627 0.00000022 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.86739645 0.00520162 0.00434958 0.00002262 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.86037543 0.00053541 0.00049807 0.00000027 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.85599808 0.00068965 0.00059787 0.00000041 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.78603375 0.00064489 0.00063090 0.00000041 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.75047166 -0.00003343 -0.00002418 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.69114931 -0.00010436 -0.00007461 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60777925 -0.00051678 -0.00048441 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60624685 0.00000346 0.00000908 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.60074428 0.00068901 0.00063953 0.00000044 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55892247 0.00007925 0.00019865 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55861421 -0.00004786 -0.00013114 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.55191476 -0.00065872 -0.00072201 0.00000048 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53678904 -0.00033340 -0.00037471 0.00000012 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52611661 -0.00040520 -0.00037435 0.00000015 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48898772 -0.00002985 -0.00033155 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47715825 -0.00009530 -0.00008687 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27582802 -0.00024113 -0.00019184 0.00000005 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.22832678 0.00127282 0.00127977 0.00000163 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22690399 -0.00079085 -0.00075913 0.00000060 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.17946124 0.00244230 0.00205607 0.00000502 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.27284353 -0.00000565 -0.00000730 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.24812887 0.00000614 0.00000479 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.11404873 0.00022197 0.00013572 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.10701793 -0.00030698 -0.00018346 0.00000006 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.04421918 0.00061525 0.00015221 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.03719816 0.00002407 0.00000471 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.03282082 -0.00023765 -0.00002770 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.03714351 -0.00007196 0.00002253 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07270561 -0.00000692 0.00000781 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13202796 -0.00000272 0.00001218 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21539802 -0.00021397 0.00019222 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21693042 -0.00004620 0.00004092 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22243299 0.00015616 -0.00014634 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26425480 0.00044026 -0.00043927 -0.00000019 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26456305 0.00021757 -0.00022714 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27126250 -0.00002227 0.00002648 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28638822 -0.00015230 0.00015803 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29706066 0.00013489 -0.00014628 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.29643334 0.00004113 -0.00000657 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.27171869 0.00001815 -0.00001846 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.13763855 0.00001143 0.00003094 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.13060775 0.00019711 0.00017959 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.06780900 0.00026156 0.00006812 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.06078798 -0.00014104 -0.00003434 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.05641063 0.00071201 -0.00003680 -0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01355369 -0.00011831 -0.00002060 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04911579 -0.00009320 0.00002976 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10843814 -0.00005238 0.00003209 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19180820 -0.00012772 0.00012306 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19334060 0.00016425 -0.00016095 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.008 0.19884317 -0.00011236 0.00009025 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24066498 0.00019102 -0.00017497 -0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24097324 -0.00038785 0.00037290 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24767268 0.00006770 -0.00009502 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26279841 -0.00005489 0.00002226 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27347084 -0.00026324 0.00027219 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.85006562 0.00003439 0.00001682 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.82535096 -0.00001333 -0.00001822 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.69127082 -0.00134231 -0.00123754 0.00000166 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.68424002 0.00188595 0.00181099 0.00000342 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.62144127 -0.00210045 -0.00210347 0.00000442 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.61442025 -0.00066467 -0.00067675 0.00000045 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.61004291 0.00092056 0.00087182 0.00000080 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.54007858 0.00013847 0.00017751 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50451649 0.00002246 0.00001193 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44519413 -0.00000337 -0.00001394 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36182408 0.00016383 0.00028762 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.36029167 0.00007465 0.00007792 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35478910 -0.00007320 -0.00018697 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31296729 -0.00052480 -0.00066660 0.00000035 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31265904 -0.00024348 -0.00030950 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30595959 0.00004475 0.00008541 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.29083387 0.00034261 0.00035608 0.00000012 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28016143 -0.00032541 -0.00033171 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24303254 -0.00030621 -0.00030173 0.00000009 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23120307 -0.00030636 -0.00031183 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.02987285 0.00003369 0.00000693 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01762840 0.00011158 -0.00001168 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01905118 -0.00021813 0.00002061 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06649394 -0.00014172 0.00004739 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.92989172 0.00002040 0.00000073 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.90517706 0.00000709 -0.00000822 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.77109692 -0.00066129 -0.00058271 0.00000039 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.76406612 0.00182411 0.00162550 0.00000297 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.70126738 0.00016593 0.00012766 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.69424635 -0.00084970 -0.00081307 0.00000069 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.68986901 0.00091285 0.00078039 0.00000071 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61990468 -0.00029040 -0.00024341 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58434259 -0.00009528 -0.00012928 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52502023 0.00000806 -0.00000242 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44165018 0.00015246 0.00018421 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44011778 0.00017455 0.00022439 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43461521 0.00013033 0.00007844 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39279339 -0.00031533 -0.00037221 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39248514 -0.00042391 -0.00048085 0.00000020 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38578569 0.00003500 0.00007436 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37065997 -0.00008694 -0.00008865 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.35998753 -0.00009353 -0.00008773 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32285864 0.00011896 0.00010342 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31102917 -0.00001132 -0.00000574 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.10969895 -0.00005583 -0.00001631 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.06219771 0.00166796 0.00057820 0.00000096 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.06077492 -0.00045541 -0.00014462 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01333217 0.00061010 0.00005100 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.93799399 -0.00009426 -0.00001378 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.91327933 -0.00000735 0.00004465 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.77919919 -0.00148288 -0.00127230 0.00000189 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.77216840 -0.00151094 -0.00133085 0.00000201 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.70936965 -0.00142431 -0.00128725 0.00000183 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.70234862 0.00065695 0.00059008 0.00000039 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.69797128 -0.00174183 -0.00105690 0.00000184 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.62800695 0.00008708 -0.00021111 -0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59244486 0.00024391 0.00029513 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53312250 0.00013620 0.00014296 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44975245 0.00015326 0.00028733 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44822005 -0.00000795 -0.00005785 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44271748 -0.00013795 -0.00007556 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40089567 -0.00028807 -0.00040749 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40058741 0.00058319 0.00060950 0.00000036 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39388796 -0.00032467 -0.00040442 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37876224 0.00017707 0.00016404 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36808980 0.00034034 0.00033293 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33096091 -0.00023144 -0.00012877 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31913144 0.00019326 0.00019704 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.11780122 -0.00019121 -0.00016327 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.07029998 -0.00419536 -0.00165665 0.00000695 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.06887719 -0.00016630 -0.00007142 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.02143444 -0.00226457 -0.00029771 0.00000067 VJTIM 2 Mu2.0001 In2.007 In1.012 -1.01193813 -0.00011734 -0.00009301 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.98722347 -0.00004135 -0.00004182 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.85314333 -0.00105826 -0.00078919 0.00000084 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.84611254 0.00158335 0.00124255 0.00000197 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.78331379 0.00074340 0.00064634 0.00000048 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.77629276 -0.00086117 -0.00076649 0.00000066 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.77191542 -0.00097306 -0.00090189 0.00000088 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.70195109 -0.00012686 -0.00008950 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66638900 -0.00007857 -0.00009161 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60706664 0.00007664 0.00006190 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52369659 -0.00017456 -0.00013083 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52216419 0.00016772 0.00019720 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51666162 0.00053686 0.00052800 0.00000028 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47483981 0.00001260 -0.00002821 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47453155 -0.00025468 -0.00029636 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46783210 -0.00029748 -0.00031390 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45270638 -0.00028558 -0.00031549 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44203395 0.00033963 0.00039335 0.00000013 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40490505 0.00026046 0.00029897 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39307558 0.00031085 0.00034824 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19174536 0.00004258 0.00003853 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.14424412 0.00061162 0.00044374 0.00000027 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14282133 -0.00052368 -0.00037995 0.00000020 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.09537858 -0.00009886 -0.00004956 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.02116759 -0.00019226 -0.00021007 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.99645294 -0.00001388 -0.00008308 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.86237279 0.00048340 0.00037005 0.00000018 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.85534200 0.00137466 0.00112459 0.00000155 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.79254325 -0.00072208 -0.00067145 0.00000048 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.78552223 0.00013122 0.00011621 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.78114488 -0.00160158 -0.00188713 0.00000302 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.71118055 -0.00044134 -0.00013281 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67561846 -0.00043450 -0.00047056 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61629611 -0.00015419 -0.00017678 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53292605 -0.00008934 -0.00012298 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53139365 0.00004386 -0.00001338 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52589108 0.00006870 0.00006606 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48406927 0.00020341 0.00025967 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48376101 -0.00072849 -0.00073155 0.00000053 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47706156 0.00041023 0.00047857 0.00000020 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46193584 0.00018744 0.00016390 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45126341 0.00044308 0.00052970 0.00000023 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41413452 -0.00011046 -0.00024590 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40230505 0.00035319 0.00036026 0.00000013 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.20097482 0.00250107 0.00216836 0.00000542 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.15347358 0.00353592 0.00269447 0.00000953 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.15205079 0.00176795 0.00135232 0.00000239 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.10460804 0.00161401 0.00096117 0.00000155 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.05361825 0.00012979 0.00006094 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.02890359 0.00006488 0.00002165 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.89482345 -0.00185804 -0.00143622 0.00000267 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.88779265 -0.00131885 -0.00106441 0.00000140 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.82499390 -0.00097567 -0.00082753 0.00000081 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.81797288 0.00071818 0.00064342 0.00000046 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.81359554 0.00114871 0.00089441 0.00000103 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.74363121 -0.00012141 -0.00008762 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70806912 -0.00028478 -0.00028604 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64874676 -0.00020748 -0.00017131 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56537671 0.00023743 0.00035915 0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56384430 -0.00030730 -0.00043860 0.00000013 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55834173 0.00039873 0.00044597 0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51651992 0.00023992 0.00014543 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51621167 -0.00029508 -0.00023076 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50951222 -0.00008886 -0.00011593 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49438650 -0.00005901 -0.00017754 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48371406 -0.00017550 -0.00020895 0.00000004 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44658517 0.00023981 0.00020105 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43475570 -0.00010630 -0.00008814 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23342548 0.00209688 0.00203869 0.00000427 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18592423 0.00226643 0.00192867 0.00000437 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18450145 0.00193201 0.00162305 0.00000314 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.13705869 0.00132722 0.00093603 0.00000124 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.06826164 -0.00009987 -0.00007941 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.04354698 -0.00005360 -0.00005089 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.90946684 0.00043146 0.00040717 0.00000018 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.90243604 0.00123006 0.00089200 0.00000110 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.83963729 0.00060508 0.00054679 0.00000033 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.83261627 -0.00061261 -0.00048238 0.00000030 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.82823893 -0.00071452 -0.00061342 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75827460 0.00004250 0.00004964 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72271250 -0.00006455 -0.00007141 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66339015 0.00008848 0.00007376 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.58002009 -0.00070870 -0.00072104 0.00000051 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57848769 0.00029990 0.00031943 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57298512 0.00094377 0.00087615 0.00000083 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.53116331 0.00010633 0.00006774 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.53085506 -0.00023258 -0.00022524 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52415561 -0.00092903 -0.00090077 0.00000084 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50902989 -0.00001136 0.00001382 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49835745 0.00013237 0.00014949 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.46122856 0.00009278 0.00006412 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44939909 0.00013309 0.00014313 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.24806887 -0.00070132 -0.00068644 0.00000048 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20056762 0.00147143 0.00134016 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.19914484 -0.00172470 -0.00156414 0.00000270 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15170208 0.00071769 0.00053871 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.10016423 -0.00010621 -0.00009955 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.07544957 -0.00005430 -0.00006665 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.94136943 -0.00145176 -0.00109680 0.00000159 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.93433863 0.00321932 0.00256843 0.00000827 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.87153988 0.00039640 0.00025950 0.00000010 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.86451886 -0.00196481 -0.00169460 0.00000333 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.86014152 -0.00053269 -0.00052673 0.00000028 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.79017719 -0.00022775 -0.00013368 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75461510 -0.00006493 -0.00008994 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69529274 -0.00004287 -0.00005970 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.61192269 0.00083608 0.00082947 0.00000069 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.61039028 0.00038530 0.00035857 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60488771 -0.00091232 -0.00100432 0.00000092 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.56306590 -0.00089480 -0.00089776 0.00000080 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.56275765 0.00024950 0.00035346 0.00000009 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55605820 0.00062886 0.00070308 0.00000044 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.54093248 -0.00022524 -0.00022664 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.53026004 0.00024158 0.00028293 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.49313115 0.00032601 0.00025518 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.48130168 0.00031481 0.00032246 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.27997146 -0.00052093 -0.00048235 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23247021 0.00148348 0.00131666 0.00000195 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23104743 -0.00039926 -0.00029137 0.00000012 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18360467 0.00182806 0.00152379 0.00000279 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.11222429 -0.00002273 0.00001456 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.08750963 0.00000870 0.00003372 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.95342949 -0.00258866 -0.00194386 0.00000503 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.94639869 0.00136158 0.00104056 0.00000142 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.88359994 -0.00072084 -0.00061706 0.00000044 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.87657892 -0.00080619 -0.00069140 0.00000056 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.87220158 0.00011073 0.00014438 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.80223725 -0.00022800 -0.00022006 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76667515 0.00014942 0.00013112 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70735280 0.00016141 0.00012110 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62398274 0.00080738 0.00086441 0.00000070 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.62245034 0.00008290 0.00010525 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61694777 -0.00031844 -0.00033760 0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.57512596 -0.00037187 -0.00051052 0.00000019 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.57481771 -0.00031437 -0.00049067 0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56811826 0.00041265 0.00039216 0.00000016 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.55299254 -0.00028101 -0.00027308 0.00000008 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54232010 0.00017400 0.00019956 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50519121 0.00003983 0.00020013 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49336174 0.00013399 0.00014546 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29203152 -0.00009848 -0.00012523 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24453027 -0.00252326 -0.00247212 0.00000624 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24310749 0.00010633 0.00012939 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19566473 -0.00259764 -0.00225559 0.00000586 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.31163801 0.00000380 0.00000420 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.28692335 0.00000218 0.00000151 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.15284321 0.00012338 0.00009437 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.14581242 -0.00016988 -0.00012973 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.08301367 0.00008946 0.00003593 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.07599264 -0.00019667 -0.00008522 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.07161530 -0.00004577 0.00000515 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.00165097 0.00001814 0.00000029 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03391112 -0.00000126 -0.00000009 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09323347 -0.00001185 -0.00000652 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.17660353 -0.00004338 0.00003553 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.17813593 -0.00003734 0.00002964 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18363850 -0.00002680 0.00001945 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22546031 -0.00003047 0.00003692 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.22576857 0.00009688 -0.00009750 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23246802 0.00022030 -0.00022128 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.24759374 -0.00014650 0.00013808 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25826617 0.00012076 -0.00011016 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29539506 -0.00001745 0.00002318 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.33522783 0.00002795 -0.00001221 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.31051317 0.00000145 -0.00000403 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.17643303 0.00003501 0.00004946 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.16940223 0.00012141 0.00013466 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10660349 0.00002077 -0.00000758 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.09958246 -0.00005436 0.00000226 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.09520512 0.00038262 -0.00008867 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.02524079 0.00003594 -0.00001497 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01032130 -0.00000111 0.00000073 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.06964366 0.00011561 -0.00004735 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15301371 -0.00003461 0.00003187 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15454611 0.00008419 -0.00007003 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16004868 0.00000033 -0.00000636 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20187050 -0.00005026 0.00005070 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20217875 -0.00017027 0.00015174 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.20887820 0.00002168 -0.00001080 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22400392 -0.00006628 0.00003277 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23467636 -0.00015278 0.00009766 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27180525 0.00001464 -0.00001277 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28363472 0.00009747 -0.00005062 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.88886010 -0.00000638 -0.00001354 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.86414545 -0.00000063 0.00000011 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.73006531 -0.00084977 -0.00076849 0.00000065 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.72303451 0.00119993 0.00113241 0.00000136 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.66023576 -0.00007679 -0.00004077 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.65321474 0.00077789 0.00081318 0.00000063 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.64883739 0.00027111 0.00021010 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.57887307 -0.00004212 -0.00005595 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.54331097 -0.00000771 -0.00001399 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.48398862 0.00003377 0.00005575 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.40061856 0.00004326 0.00004934 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39908616 0.00006774 0.00006635 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39358359 0.00006733 0.00006832 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.35176178 -0.00002445 0.00008780 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.35145352 -0.00015709 -0.00021565 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.34475408 -0.00031701 -0.00047564 0.00000015 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32962835 0.00035728 0.00035276 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31895592 -0.00033279 -0.00032343 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.28182703 -0.00005918 -0.00005971 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26999756 -0.00006067 -0.00005288 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.06866733 -0.00000898 -0.00000214 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02116609 0.00061033 0.00007200 0.00000004 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.01974330 -0.00073480 -0.00008164 0.00000006 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02769945 0.00018995 -0.00002504 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.96868621 0.00002187 0.00000746 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.94397155 -0.00000961 -0.00001136 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.80989141 -0.00034623 -0.00029801 0.00000010 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.80286061 0.00112566 0.00099116 0.00000112 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.74006186 0.00025093 0.00022023 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.73304084 0.00019391 0.00019843 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.72866349 0.00054194 0.00044192 0.00000024 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.65869917 0.00011708 0.00010012 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62313707 -0.00001955 -0.00002214 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56381472 0.00009531 0.00013285 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.48044466 0.00002846 0.00002464 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47891226 0.00010628 0.00012225 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47340969 0.00019337 0.00019061 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.43158788 -0.00001251 0.00001705 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.43127962 -0.00021230 -0.00022030 0.00000005 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42458018 -0.00010904 -0.00022512 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40945446 -0.00006730 -0.00006220 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39878202 -0.00009578 -0.00009023 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.36165313 0.00013020 0.00014909 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34982366 0.00007332 0.00010298 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.14849344 -0.00002907 -0.00001349 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.10099219 0.00053813 0.00025858 0.00000014 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.09956940 -0.00006356 -0.00003502 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.05212665 -0.00130421 -0.00039301 0.00000051 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.97678848 -0.00005508 0.00000231 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.95207382 -0.00000463 0.00000477 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.81799368 -0.00108133 -0.00092410 0.00000100 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.81096288 -0.00100610 -0.00087536 0.00000088 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.74816413 0.00044651 0.00044818 0.00000020 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.74114311 0.00010675 0.00005609 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.73676576 -0.00100135 -0.00053534 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.66680144 -0.00009289 0.00001081 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.63123934 0.00001724 0.00003971 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.57191699 -0.00025398 -0.00030837 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48854693 0.00009734 0.00009509 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48701453 0.00004054 0.00000292 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.48151196 -0.00016850 -0.00013226 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43969015 -0.00008181 0.00004215 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43938189 0.00033371 0.00025137 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.43268245 -0.00022572 -0.00018077 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41755673 0.00014171 0.00011638 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40688429 0.00028653 0.00025540 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36975540 -0.00011665 -0.00013330 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35792593 -0.00000392 -0.00006214 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.15659571 -0.00007546 -0.00006533 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.10909446 -0.00084944 -0.00047173 0.00000040 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.10767167 -0.00047706 -0.00018630 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06022892 0.00457293 0.00157011 0.00000718 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.05073262 -0.00005626 -0.00004451 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.02601796 -0.00002337 -0.00001828 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.89193782 -0.00064792 -0.00047876 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.88490702 0.00097178 0.00075641 0.00000074 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.82210827 0.00063712 0.00049932 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.81508725 -0.00005776 -0.00007390 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.81070991 -0.00046024 -0.00040647 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.74074558 0.00005476 0.00004169 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70518348 -0.00000727 0.00000444 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64586113 -0.00001079 0.00000429 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.56249107 -0.00001487 -0.00001659 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.56095867 0.00012471 0.00010497 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55545610 0.00025641 0.00022357 0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51363429 -0.00030969 -0.00027930 0.00000009 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.51332604 -0.00003119 -0.00005062 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50662659 0.00034271 0.00030580 0.00000010 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.49150087 -0.00029283 -0.00027425 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.48082843 0.00033197 0.00032024 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44369954 0.00020865 0.00023518 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.43187007 0.00021375 0.00026060 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23053985 -0.00006828 -0.00005369 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18303860 -0.00036892 -0.00038885 0.00000014 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18161582 0.00049284 0.00047305 0.00000023 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13417306 0.00004276 0.00003179 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.05996208 -0.00007274 -0.00010892 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.03524742 -0.00003039 -0.00002950 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.90116728 0.00021118 0.00015666 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.89413648 0.00078866 0.00064053 0.00000051 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.83133773 -0.00042292 -0.00033886 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.82431671 0.00021549 0.00020510 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.81993937 -0.00069774 -0.00090067 0.00000063 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.74997504 0.00007885 -0.00001409 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71441295 -0.00010325 -0.00010536 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65509059 0.00032256 0.00038031 0.00000012 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.57172054 -0.00007636 -0.00006949 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.57018813 -0.00005819 -0.00010520 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56468556 0.00022121 0.00019496 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.52286375 0.00007124 0.00006702 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.52255550 -0.00039343 -0.00032994 0.00000013 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51585605 0.00008761 0.00010435 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.50073033 0.00022233 0.00024333 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.49005789 0.00049889 0.00051868 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45292900 -0.00006681 -0.00006241 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.44109953 -0.00043463 -0.00041075 0.00000018 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.23976931 0.00027501 0.00023425 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19226806 0.00080427 0.00066270 0.00000053 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19084528 -0.00199786 -0.00179471 0.00000359 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14340252 -0.00362076 -0.00263115 0.00000953 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.09241273 0.00011676 0.00006022 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.06769808 0.00001064 0.00000009 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.93361794 -0.00169273 -0.00130230 0.00000220 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.92658714 -0.00101338 -0.00082475 0.00000084 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.86378839 0.00125522 0.00102287 0.00000128 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85676737 -0.00089027 -0.00076202 0.00000068 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.85239002 0.00090105 0.00070603 0.00000064 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.78242570 0.00006551 0.00004238 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74686360 0.00005132 0.00002981 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68754125 0.00033906 0.00031238 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60417119 0.00014045 0.00010556 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.60263879 -0.00022083 -0.00029177 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59713622 0.00020195 0.00019040 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55531441 -0.00005914 0.00013801 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55500615 -0.00015489 -0.00012493 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54830671 0.00043062 0.00049612 0.00000021 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.53318098 -0.00022834 -0.00019336 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.52250855 -0.00027158 -0.00026187 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48537966 0.00014401 0.00016760 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.47355019 0.00014870 0.00013628 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27221996 -0.00004260 -0.00004257 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22471872 -0.00026006 -0.00027533 0.00000007 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22329593 -0.00236657 -0.00213181 0.00000505 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17585318 -0.00251815 -0.00204839 0.00000516 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.10705612 -0.00007539 -0.00006087 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.08234146 -0.00001816 -0.00001188 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.94826132 0.00053170 0.00046238 0.00000025 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.94123053 0.00081509 0.00058409 0.00000048 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.87843178 -0.00033646 -0.00029477 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.87141075 0.00037910 0.00030201 0.00000011 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.86703341 -0.00053148 -0.00044298 0.00000024 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.79706908 -0.00001858 -0.00001759 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.76150699 0.00004899 0.00005628 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.70218464 -0.00006472 -0.00006165 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61881458 -0.00015217 -0.00012548 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61728218 0.00021472 0.00019789 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.61177961 0.00020582 0.00016407 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56995780 -0.00099722 -0.00097990 0.00000098 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56964954 0.00009487 0.00011561 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.56295009 0.00109678 0.00092678 0.00000102 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54782437 0.00004772 0.00003487 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53715194 0.00017608 0.00017435 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.50002304 0.00007307 0.00009468 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48819357 0.00009488 0.00011485 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28686335 0.00009302 0.00007291 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.23936211 -0.00122228 -0.00133416 0.00000163 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.23793932 0.00216607 0.00226169 0.00000490 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19049657 -0.00110441 -0.00094732 0.00000105 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.13895871 -0.00006853 -0.00006546 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.11424406 -0.00002379 -0.00001884 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.98016392 -0.00076967 -0.00058070 0.00000045 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.97313312 0.00218497 0.00173827 0.00000380 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.91033437 0.00044146 0.00032348 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.90331335 0.00060675 0.00051433 0.00000031 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.89893600 -0.00030963 -0.00030076 0.00000009 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.82897168 0.00007894 0.00004707 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.79340958 -0.00011892 -0.00011455 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.73408723 0.00026541 0.00028608 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.65071717 0.00013657 0.00011175 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.64918477 0.00028407 0.00023660 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.64368220 -0.00011130 -0.00007092 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.60186039 0.00083767 0.00079467 0.00000067 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.60155213 -0.00013433 -0.00003843 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.59485269 -0.00137347 -0.00149943 0.00000206 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57972696 -0.00017624 -0.00015586 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56905453 0.00024234 0.00021445 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.53192564 0.00019081 0.00022747 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.52009617 0.00009548 0.00015369 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.31876594 0.00025188 0.00021895 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27126470 0.00155233 0.00171545 0.00000266 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.26984191 -0.00140514 -0.00154961 0.00000218 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22239916 -0.00272049 -0.00246462 0.00000670 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.15101877 0.00001592 0.00003714 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.12630411 -0.00001171 -0.00000643 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.99222397 -0.00190298 -0.00142005 0.00000270 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.98519318 0.00081067 0.00061284 0.00000050 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.92239443 0.00118641 0.00092568 0.00000110 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.91537340 -0.00013756 -0.00011709 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.91099606 0.00023104 0.00022676 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.84103173 0.00010079 0.00009456 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.80546964 -0.00005333 -0.00003501 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.74614729 -0.00017824 -0.00012930 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.66277723 0.00027053 0.00020518 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.66124483 0.00002270 0.00003818 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65574226 0.00015380 0.00013133 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61392045 0.00039124 0.00052023 0.00000020 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.61361219 -0.00017632 -0.00035015 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60691274 -0.00067700 -0.00066822 0.00000045 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.59178702 -0.00026513 -0.00023797 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.58111459 0.00006727 0.00005549 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54398570 0.00015928 0.00013943 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.53215623 0.00019489 0.00022246 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33082600 -0.00033242 -0.00027803 0.00000009 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28332476 0.00091915 0.00095353 0.00000088 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28190197 -0.00072849 -0.00081443 0.00000059 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23445922 0.00405909 0.00377268 0.00001531 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.32853789 -0.00003830 -0.00004075 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.30382323 -0.00000065 0.00000124 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.16974309 -0.00013902 -0.00011436 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.16271229 -0.00009235 -0.00007786 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.09991354 -0.00062308 -0.00032723 0.00000020 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.09289252 0.00045309 0.00022541 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.08851518 -0.00065520 -0.00029602 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.01855085 -0.00009870 -0.00001052 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01701125 -0.00000165 -0.00000014 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07633360 0.00001113 -0.00000400 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.15970366 0.00008051 -0.00005085 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16123606 -0.00007197 0.00004466 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16673863 0.00004895 -0.00002788 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.20856044 -0.00031417 0.00027824 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.20886869 0.00050006 -0.00044708 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21556814 -0.00028849 0.00026561 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23069386 0.00038470 -0.00036129 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24136630 0.00037992 -0.00034943 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.27849519 -0.00005676 0.00005739 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29032466 0.00003927 -0.00003521 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.35212770 0.00000940 -0.00000221 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.32741305 -0.00000213 -0.00000324 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.19333291 -0.00007324 -0.00008599 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.18630211 0.00010531 0.00012307 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.12350336 -0.00027164 -0.00011201 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11648234 0.00020895 0.00008811 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.11210499 0.00028474 0.00008866 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.04214067 0.00000808 -0.00000323 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00657857 -0.00000217 -0.00000083 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05274378 0.00002108 -0.00000780 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13611384 0.00008184 -0.00005244 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13764624 0.00008209 -0.00007643 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14314881 0.00005797 -0.00007913 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18497062 -0.00029645 0.00024777 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18527888 -0.00028574 0.00024434 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19197833 -0.00018621 0.00015512 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20710405 0.00018682 -0.00010852 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21777648 -0.00017968 0.00008635 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25490537 -0.00004422 0.00003078 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26673484 -0.00005024 0.00003516 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.90575998 0.00012498 0.00009350 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.88104532 0.00001791 0.00001050 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.74696518 0.00046554 0.00043744 0.00000020 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.73993438 0.00026844 0.00024098 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.67713563 0.00159894 0.00152102 0.00000243 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.67011461 -0.00112565 -0.00110483 0.00000124 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.66573727 0.00178830 0.00169516 0.00000303 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.59577294 0.00010827 0.00011755 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.56021085 0.00002515 0.00001847 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.50088849 -0.00002918 -0.00002079 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41751844 0.00005249 0.00004066 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41598603 -0.00009967 -0.00009483 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.41048346 0.00006202 0.00006420 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36866165 0.00045598 0.00053454 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36835340 -0.00074813 -0.00087980 0.00000066 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.36165395 0.00042992 0.00051079 0.00000022 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34652823 -0.00080964 -0.00087049 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33585579 -0.00082550 -0.00088036 0.00000073 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29872690 0.00016082 0.00014737 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28689743 -0.00013950 -0.00011773 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.08556721 0.00002870 0.00002060 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.03806596 0.00084440 0.00017347 0.00000015 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.03664318 0.00080645 0.00015805 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.009 0.01079958 -0.00034734 0.00001948 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.98558608 -0.00005219 -0.00003847 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.96087142 -0.00002209 -0.00001698 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.82679128 0.00031754 0.00026518 0.00000008 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.81976048 0.00056596 0.00045494 0.00000026 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.75696173 -0.00059736 -0.00049683 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74994071 0.00053137 0.00046778 0.00000025 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.74556337 -0.00014247 -0.00012678 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67559904 0.00008589 0.00010037 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64003695 -0.00008514 -0.00008484 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58071459 0.00001272 0.00001459 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49734454 -0.00013481 -0.00011805 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49581214 0.00015766 0.00015130 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49030956 0.00008534 0.00009975 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44848775 0.00015008 0.00018272 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44817950 -0.00072528 -0.00083923 0.00000061 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44148005 0.00023702 0.00027715 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42635433 0.00025918 0.00027515 0.00000007 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41568189 -0.00004809 -0.00003058 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37855300 -0.00006953 -0.00007705 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36672353 0.00000993 0.00002239 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16539331 0.00058209 0.00039350 0.00000023 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.11789206 0.00087194 0.00050887 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.11646928 0.00035387 0.00020559 0.00000007 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.06902652 -0.00030052 -0.00010612 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.99368835 -0.00004549 -0.00002291 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.96897369 -0.00000713 -0.00000420 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.83489355 0.00088559 0.00070617 0.00000063 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.82786275 -0.00078882 -0.00063376 0.00000050 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.76506401 0.00068540 0.00056007 0.00000038 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.75804298 -0.00056381 -0.00048001 0.00000027 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.75366564 -0.00095690 -0.00076610 0.00000073 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.68370131 0.00000834 0.00003173 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64813922 -0.00001009 0.00002353 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58881686 -0.00006102 -0.00007262 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50544681 0.00007846 0.00004253 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50391441 -0.00020445 -0.00023980 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49841184 -0.00059818 -0.00063163 0.00000038 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45659002 0.00075867 0.00085261 0.00000065 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45628177 0.00030584 0.00035163 0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44958232 0.00040157 0.00048336 0.00000019 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43445660 -0.00039992 -0.00037783 0.00000015 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42378416 0.00041141 0.00038736 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38665527 0.00009055 0.00008039 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37482580 0.00012701 0.00012695 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.17349558 0.00021518 0.00015653 0.00000003 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.12599434 -0.00049940 -0.00031354 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.12457155 0.00104921 0.00063828 0.00000067 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.07712879 -0.00000506 0.00000321 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.06763249 -0.00018939 -0.00013089 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.04291783 -0.00003152 -0.00001815 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.90883769 0.00069409 0.00044757 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.90180689 0.00056139 0.00037077 0.00000021 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.83900815 -0.00139111 -0.00114510 0.00000159 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.83198712 0.00111839 0.00095296 0.00000107 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.82760978 -0.00188432 -0.00157005 0.00000296 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.75764545 -0.00021902 -0.00021317 0.00000005 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72208336 -0.00015693 -0.00013136 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66276100 0.00001024 0.00000364 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57939095 0.00001328 -0.00002677 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57785855 -0.00003586 0.00002862 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57235598 0.00004722 0.00001993 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.53053417 0.00020302 0.00021663 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.53022591 -0.00048839 -0.00052666 0.00000026 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52352646 0.00023466 0.00025452 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50840074 0.00071881 0.00074737 0.00000054 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49772830 0.00082236 0.00086966 0.00000072 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.46059941 -0.00014686 -0.00014669 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44876994 0.00016589 0.00016732 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.24743972 0.00063758 0.00054567 0.00000035 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.19993848 0.00057341 0.00048681 0.00000028 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.19851569 0.00039406 0.00033400 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15107294 -0.00022650 -0.00015677 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.07686195 -0.00014515 -0.00010840 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.05214729 -0.00004614 -0.00003075 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.91806715 -0.00083186 -0.00060623 0.00000050 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.91103636 0.00096830 0.00072813 0.00000071 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.84823761 0.00102377 0.00088456 0.00000091 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.84121658 -0.00073639 -0.00064989 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.83683924 -0.00124319 -0.00107425 0.00000134 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.76687491 0.00000207 -0.00001361 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73131282 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In2.009 In1.013 -0.20916794 0.00070247 0.00060950 0.00000043 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.20774515 -0.00082751 -0.00072447 0.00000060 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.16030240 -0.00007137 -0.00005557 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.10931261 0.00002167 0.00000815 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.08459795 0.00000401 0.00000120 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.95051781 0.00026765 0.00020091 0.00000005 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.94348701 0.00015200 0.00012953 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.88068826 -0.00058754 -0.00046044 0.00000027 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.87366724 0.00042929 0.00035026 0.00000015 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.86928990 0.00042071 0.00032073 0.00000013 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79932557 -0.00000754 -0.00001002 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76376348 0.00000063 -0.00002675 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70444112 0.00000165 0.00001057 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.62107107 0.00004008 0.00000169 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61953866 0.00006461 0.00002070 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61403609 0.00000745 -0.00000651 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.57221428 0.00008465 0.00009650 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57190603 -0.00017721 -0.00018420 0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56520658 0.00009947 0.00011055 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.55008086 0.00034432 0.00035376 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53940842 -0.00020035 -0.00019878 0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50227953 -0.00007253 -0.00006927 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.49045006 -0.00002618 -0.00002287 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.28911984 0.00010261 0.00008250 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24161859 0.00016083 0.00015576 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24019581 0.00010613 0.00010157 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19275305 -0.00007838 -0.00006545 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.12395600 -0.00008159 -0.00005453 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.09924134 -0.00001862 -0.00001110 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.96516120 0.00042593 0.00026006 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.95813040 0.00039638 0.00026481 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.89533165 -0.00011603 -0.00010095 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.88831063 0.00011828 0.00010045 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.88393328 -0.00063694 -0.00051586 0.00000033 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.81396896 -0.00004200 -0.00004164 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77840686 -0.00008956 -0.00007376 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71908451 -0.00000631 -0.00000757 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63571445 0.00001301 0.00001850 0.00000000 VJTIM 2 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0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.15585859 -0.00015929 -0.00010501 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.13114393 -0.00002860 -0.00001466 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.99706379 0.00052668 0.00034228 0.00000018 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.99003299 0.00008157 0.00003046 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.92723424 -0.00117601 -0.00087869 0.00000103 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.92021322 0.00101299 0.00079351 0.00000080 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.91583588 -0.00159094 -0.00122715 0.00000195 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.84587155 -0.00015935 -0.00014809 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.81030946 -0.00012183 -0.00010689 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.75098710 0.00000999 0.00000625 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66761705 -0.00020893 -0.00021906 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66608464 0.00029549 0.00024148 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.016 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0.00004210 0.00002449 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.07771352 0.00013201 -0.00006172 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.08472837 -0.00009528 0.00005383 -0.00000001 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.15950225 0.00027614 -0.00024732 -0.00000007 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 -0.05051947 0.00006818 0.00001777 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.12718854 -0.00064950 0.00050701 -0.00000033 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.13420339 0.00043088 -0.00032634 -0.00000014 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.20897727 0.00051264 -0.00052722 -0.00000027 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 -0.02449759 -0.00003791 -0.00000527 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.15321042 0.00037113 -0.00035293 -0.00000013 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.16022527 -0.00016437 0.00015111 -0.00000002 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.23499915 -0.00029453 0.00033454 -0.00000010 VJAIP 1 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0.00006316 -0.00008489 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29321482 -0.00009834 0.00013918 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25194197 0.00002448 -0.00001897 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27857144 0.00000599 -0.00002704 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28964665 -0.00021154 0.00025818 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22003937 0.00002768 -0.00001177 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.016 0.28986664 -0.00030336 0.00031305 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24666884 -0.00004689 0.00007348 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25774406 -0.00018817 0.00021729 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27884352 -0.00010851 0.00013030 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28942199 0.00015532 -0.00020188 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20797932 0.00007049 -0.00006431 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.27780658 -0.00028653 0.00029139 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23460879 -0.00009133 0.00012225 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.24568400 0.00006925 -0.00006048 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26678346 -0.00014412 0.00019095 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27736193 -0.00010353 0.00013842 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23773601 -0.00039280 0.00049793 -0.00000020 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26436548 0.00010426 -0.00011304 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27544070 0.00008214 -0.00014074 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29654016 0.00010343 -0.00012853 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22850655 0.00000358 0.00000550 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.013 0.29833382 -0.00163218 0.00203315 -0.00000332 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25513602 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Mu2.0001 Se1.024 In2.005 In1.015 0.18141250 -0.00008790 0.00009298 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.25123977 -0.00002856 0.00002042 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20804197 0.00001643 -0.00001600 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.27786924 0.00027751 -0.00029007 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21911719 0.00005040 -0.00005868 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.015 0.28894446 -0.00004478 0.00009940 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.24021665 0.00013304 -0.00016194 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.25079512 -0.00007115 0.00007537 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27711676 -0.00003050 0.00004596 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29168017 0.00005700 -0.00007763 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.14950991 -0.00018244 0.00016247 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.21933718 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Mu2.0001 Se1.025 In2.006 In1.012 0.20842092 0.00027118 -0.00029146 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.012 0.27824819 0.00079681 -0.00094702 -0.00000075 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.21949614 0.00013527 -0.00014736 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.012 0.28932341 0.00091683 -0.00114930 -0.00000105 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24059560 0.00037771 -0.00046907 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25117407 0.00011516 -0.00014165 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.27749571 -0.00012933 0.00015767 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29205913 0.00047780 -0.00059692 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17256199 0.00033120 -0.00033789 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.24238926 0.00092333 -0.00108449 -0.00000100 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.19919146 0.00001531 0.00000006 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.26901873 0.00009463 -0.00008505 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21026668 -0.00101346 0.00114233 -0.00000116 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.28009395 -0.00169050 0.00211163 -0.00000357 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23136614 -0.00039461 0.00048388 -0.00000019 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24194461 -0.00029945 0.00037250 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.26826625 0.00019096 -0.00024980 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28282966 -0.00033865 0.00046418 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29414349 0.00003011 -0.00004691 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14011134 0.00024137 -0.00020635 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.20993861 -0.00048943 0.00050087 -0.00000025 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.16674081 0.00009436 -0.00008469 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.23656808 0.00046885 -0.00052595 -0.00000025 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.17781603 -0.00041466 0.00042008 -0.00000017 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.24764329 -0.00037839 0.00042353 -0.00000016 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.19891549 -0.00033637 0.00036529 -0.00000012 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.26874275 0.00084897 -0.00101072 -0.00000086 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.20949395 -0.00003444 0.00002697 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.014 0.27932122 0.00084643 -0.00106147 -0.00000090 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.23581560 0.00016281 -0.00019969 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.25037901 -0.00003453 0.00004198 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.26169283 0.00055557 -0.00072876 -0.00000040 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.014 0.28402571 -0.00013346 0.00023596 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.014 0.29687474 -0.00041617 0.00051659 -0.00000021 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.12546795 -0.00029822 0.00022801 -0.00000007 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.19529522 -0.00025697 0.00025383 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15209742 -0.00003934 0.00004465 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.22192469 -0.00002280 0.00005156 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16317264 0.00033264 -0.00031455 -0.00000010 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.23299991 0.00049897 -0.00054712 -0.00000027 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.18427210 0.00045851 -0.00048665 -0.00000022 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.25409937 0.00037275 -0.00047596 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.19485057 0.00009525 -0.00009626 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.26467784 -0.00003167 0.00005710 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.22117221 -0.00020096 0.00023835 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.29099948 -0.00019245 0.00026184 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.23573562 0.00023236 -0.00025434 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.24704944 -0.00029163 0.00037087 -0.00000011 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.26938232 0.00004682 -0.00008641 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.28223136 0.00059844 -0.00076711 -0.00000046 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.29325121 -0.00083500 0.00108301 -0.00000090 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.015 0.29781246 0.00061371 -0.00080015 -0.00000049 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.09356536 -0.00033908 0.00019344 -0.00000007 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.16339263 -0.00094378 0.00082355 -0.00000078 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.12019483 0.00000403 -0.00001436 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.19002210 0.00022454 -0.00030683 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.13127005 0.00038671 -0.00030768 -0.00000012 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.20109731 0.00093205 -0.00096911 -0.00000090 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.15236951 0.00051601 -0.00046729 -0.00000024 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.22219678 0.00126001 -0.00139793 -0.00000176 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.16294798 0.00010168 -0.00008220 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.23277524 0.00046797 -0.00047861 -0.00000022 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.18926962 -0.00026324 0.00024849 -0.00000007 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.25909688 -0.00076693 0.00083947 -0.00000064 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.20383303 0.00038523 -0.00043190 -0.00000017 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.27366030 0.00123952 -0.00158054 -0.00000196 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.21514685 -0.00023830 0.00029185 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.016 0.28497412 -0.00049873 0.00066364 -0.00000033 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.23747973 -0.00001215 -0.00001199 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.25032877 0.00075514 -0.00098240 -0.00000074 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.26134861 -0.00098421 0.00121519 -0.00000120 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.26590987 0.00090415 -0.00113055 -0.00000102 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.27610890 -0.00009732 0.00007471 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.28907192 0.00031035 -0.00038224 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.08150530 -0.00011402 0.00005335 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.15133257 -0.00090808 0.00074910 -0.00000068 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.10813477 0.00005538 -0.00004044 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.17796204 0.00030315 -0.00034367 -0.00000010 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.11920999 -0.00000749 -0.00000592 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.18903726 0.00029801 -0.00037075 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.14030945 0.00021380 -0.00018968 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.21013672 0.00140412 -0.00153470 -0.00000215 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.15088792 0.00016838 -0.00016269 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.22071519 0.00110817 -0.00123943 -0.00000137 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.17720956 -0.00011299 0.00009722 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.24703683 -0.00083620 0.00093712 -0.00000078 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.19177297 0.00026667 -0.00028791 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.26160024 0.00153130 -0.00187927 -0.00000288 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.20308679 0.00015532 -0.00020109 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.27291406 0.00055123 -0.00077442 -0.00000043 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.22541967 0.00002413 -0.00002740 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.017 0.29524694 0.00017694 -0.00024051 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.23826871 0.00029427 -0.00042115 -0.00000012 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.24928856 -0.00008156 0.00012260 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.25384981 0.00048762 -0.00062776 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26404884 0.00002461 -0.00001798 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.27701187 0.00036797 -0.00045568 -0.00000017 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.29076613 -0.00003445 0.00005037 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.29463903 -0.00031344 0.00039858 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.24763437 -0.00099911 0.00114173 -0.00000114 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27426384 0.00016510 -0.00017956 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.28533906 -0.00025774 0.00035192 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.23953210 -0.00024140 0.00027116 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.26616157 0.00008962 -0.00010931 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.27723679 0.00040596 -0.00057169 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.011 0.29833625 0.00008367 -0.00009911 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.16558796 -0.00002415 0.00001791 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.23541523 -0.00055222 0.00066019 -0.00000036 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.19221743 0.00052922 -0.00053868 -0.00000029 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.26204470 0.00026630 -0.00031528 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.20329265 -0.00046844 0.00051593 -0.00000024 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.27311992 -0.00001763 0.00003589 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.22439211 0.00044092 -0.00053855 -0.00000024 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.012 0.29421938 0.00008452 -0.00006596 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.23497058 -0.00023743 0.00028185 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.26129222 -0.00011021 0.00013499 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.27585563 0.00056235 -0.00067496 -0.00000038 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.28716945 -0.00058512 0.00074199 -0.00000043 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.15635850 -0.00028294 0.00026596 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.22618577 0.00050142 -0.00055835 -0.00000028 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18298797 0.00004496 -0.00006823 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.25281524 -0.00023364 0.00026527 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.19406319 -0.00124122 0.00132644 -0.00000165 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26389046 0.00012120 -0.00015588 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.21516265 0.00042526 -0.00048789 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.28498992 -0.00003596 0.00001726 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.22574112 -0.00043794 0.00053203 -0.00000023 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.29556839 0.00019561 -0.00027423 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25206276 -0.00011225 0.00013925 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.26662617 0.00038303 -0.00052052 -0.00000020 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.27793999 -0.00000914 0.00003344 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.12390784 0.00009629 -0.00007377 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.19373511 -0.00004479 0.00005357 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.15053731 -0.00018259 0.00015750 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.22036458 -0.00001160 0.00003331 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.16161253 -0.00012887 0.00011576 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.23143980 -0.00017040 0.00021816 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.18271199 -0.00011808 0.00009947 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.25253926 -0.00005182 0.00007398 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.19329046 0.00025577 -0.00028035 -0.00000007 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.26311773 -0.00010266 0.00013155 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.21961210 0.00014293 -0.00015235 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.014 0.28943937 -0.00008792 0.00010318 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.014 0.23417552 -0.00011745 0.00012463 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.014 0.24548934 0.00054718 -0.00070907 -0.00000039 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.014 0.26782222 -0.00023188 0.00037124 -0.00000009 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.014 0.28067125 0.00005530 -0.00010759 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.014 0.29169110 0.00034619 -0.00044600 -0.00000015 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.014 0.29625236 0.00015825 -0.00025652 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.10926446 -0.00015328 0.00009806 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.17909173 -0.00003394 0.00003971 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.13589393 0.00013097 -0.00008485 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.20572120 -0.00005241 0.00004249 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.14696915 -0.00014439 0.00014052 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.21679641 0.00003676 -0.00005290 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.16806861 0.00030103 -0.00030244 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.23789587 0.00002537 -0.00001920 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.17864707 -0.00033836 0.00034807 -0.00000012 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.24847434 -0.00003773 0.00003921 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.20496872 -0.00016175 0.00018021 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.27479598 0.00000958 -0.00001543 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.21953213 0.00016130 -0.00013385 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.015 0.28935940 -0.00001533 -0.00001407 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.23084595 -0.00048808 0.00059257 -0.00000029 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.25317883 -0.00004100 0.00002474 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.26602786 0.00021453 -0.00027187 -0.00000006 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.27704771 0.00000002 -0.00001063 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.015 0.28160897 0.00011344 -0.00018582 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.015 0.29180800 0.00032846 -0.00044229 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.07736186 -0.00014857 0.00006098 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.14718913 -0.00017460 0.00017289 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.10399133 0.00015173 -0.00011925 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.17381860 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Mu2.0002 Se1.031 In2.007 In1.016 0.26877063 -0.00061866 0.00069566 -0.00000043 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.22127624 0.00013125 -0.00016117 -0.00000002 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.016 0.29110351 -0.00014894 0.00018553 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.23412527 0.00034705 -0.00050844 -0.00000018 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.24514512 -0.00005045 0.00002111 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.24970638 0.00036605 -0.00047144 -0.00000017 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.25990540 0.00020595 -0.00029295 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.27286843 0.00029945 -0.00032623 -0.00000010 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.016 0.28662270 0.00022108 -0.00018870 -0.00000004 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.016 0.29049559 -0.00030190 0.00040147 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.06530181 -0.00011806 0.00003915 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.13512908 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Mu2.0002 Se1.030 In2.007 In1.017 0.24539675 0.00000898 0.00002242 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.017 0.18688330 0.00000906 -0.00005347 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.017 0.25671057 -0.00042104 0.00051875 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.017 0.20921618 -0.00000273 0.00001214 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.017 0.27904345 -0.00007362 0.00008962 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.017 0.22206521 0.00030411 -0.00042989 -0.00000013 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.017 0.29189248 -0.00009827 0.00019174 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.23308506 0.00024531 -0.00027437 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.23764632 0.00053728 -0.00063938 -0.00000034 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.24784535 0.00002625 -0.00000633 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.26080837 0.00036529 -0.00041183 -0.00000015 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.27456264 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Mu2.0001 Se1.025 In2.008 In1.011 0.22736709 0.00005211 -0.00005543 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.011 0.29719436 -0.00008698 0.00011525 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.23844231 0.00014613 -0.00020863 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.25954177 0.00008200 -0.00010318 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27012023 -0.00015167 0.00014533 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.011 0.29644188 -0.00013206 0.00017540 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.12679348 0.00002314 -0.00002036 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.012 0.19662075 -0.00025575 0.00026705 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.15342295 0.00016764 -0.00013644 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.012 0.22325021 0.00016980 -0.00017635 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.16449816 -0.00019288 0.00018118 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.23432543 0.00014349 -0.00016609 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.18559763 0.00029023 -0.00032257 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.012 0.25542489 0.00027544 -0.00033114 -0.00000009 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.19617609 -0.00007068 0.00007566 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.26600336 0.00006242 -0.00006419 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.22249773 -0.00008825 0.00010112 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.012 0.29232500 -0.00023654 0.00029523 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.23706115 0.00017070 -0.00018654 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.24837497 -0.00026643 0.00031649 -0.00000008 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.27070785 0.00003457 -0.00004304 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.012 0.28355688 0.00041955 -0.00056954 -0.00000024 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.012 0.29457673 0.00019497 -0.00022769 -0.00000004 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.012 0.29913799 0.00011180 -0.00020674 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.11756401 -0.00008479 0.00006171 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.013 0.18739128 0.00030794 -0.00031045 -0.00000010 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.013 0.14419348 0.00006475 -0.00006558 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.013 0.21402075 -0.00004848 0.00005164 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.013 0.15526870 -0.00083064 0.00076689 -0.00000064 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.013 0.22509597 -0.00031443 0.00035973 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.013 0.17636816 0.00013052 -0.00012389 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.013 0.24619543 -0.00017130 0.00020708 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.013 0.18694663 -0.00029430 0.00031877 -0.00000009 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.25677390 -0.00005168 0.00005695 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.21326827 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Mu2.0002 Se1.025 In2.008 In1.014 0.18157010 0.00010268 -0.00009338 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.12281805 -0.00010962 0.00008359 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.19264532 -0.00012913 0.00013547 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.14391751 -0.00010915 0.00008877 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.21374478 0.00007692 -0.00007596 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.15449598 0.00007905 -0.00008263 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.22432324 0.00010599 -0.00012329 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.18081762 0.00007015 -0.00006925 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.014 0.25064489 -0.00006090 0.00006631 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.014 0.19538103 0.00006271 -0.00008040 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.014 0.26520830 0.00019588 -0.00022012 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.014 0.20669485 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Mu2.0002 Se1.024 In2.008 In1.015 0.14029724 -0.00009933 0.00008183 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.09709944 0.00017345 -0.00010197 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.16692671 0.00007498 -0.00007052 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.10817466 -0.00004199 0.00003393 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.17800193 0.00009171 -0.00008666 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.12927412 0.00018152 -0.00014530 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.19910139 0.00007324 -0.00008197 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.13985259 -0.00013391 0.00011755 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.20967986 -0.00001956 0.00002226 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.16617423 -0.00006945 0.00006634 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.23600150 -0.00004176 0.00005387 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18073764 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0.00000380 0.00000480 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.13427164 -0.00007024 0.00003188 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.20409891 -0.00015009 0.00015295 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.14883505 0.00047586 -0.00043474 -0.00000021 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.21866232 0.00041752 -0.00047750 -0.00000020 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.16014887 -0.00026843 0.00027614 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.22997614 -0.00043283 0.00048576 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.18248175 0.00002648 -0.00003459 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.25230902 -0.00017052 0.00019207 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.19533079 0.00028894 -0.00037605 -0.00000011 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.26515806 0.00032771 -0.00040527 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.20635064 -0.00018731 0.00019247 -0.00000004 VJAIP 2 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Mu2.0002 Se1.030 In2.008 In1.017 0.20660226 0.00029113 -0.00031025 -0.00000009 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.14808881 0.00002639 -0.00005380 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.21791608 -0.00015419 0.00014819 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.17042170 -0.00000784 0.00001185 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.24024896 -0.00007142 0.00008005 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.18327073 0.00018918 -0.00025347 -0.00000005 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.25309800 0.00027044 -0.00033377 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.19429058 0.00009461 -0.00008702 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.26411785 -0.00027009 0.00033035 -0.00000009 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.19885183 0.00033892 -0.00037996 -0.00000013 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.017 0.26867910 0.00054553 -0.00065663 -0.00000036 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.20905086 0.00000566 0.00001012 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.017 0.27887813 -0.00013915 0.00015470 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.22201389 0.00025941 -0.00028061 -0.00000007 VJAIP 2 Mu2.0002 Se1.037 In2.008 In1.017 0.29184116 -0.00002073 0.00002737 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.23576815 -0.00003217 0.00005694 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.23964105 -0.00030279 0.00034179 -0.00000010 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.25666394 -0.00031134 0.00036964 -0.00000012 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.27728636 -0.00012014 0.00015146 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27176611 -0.00005096 0.00006285 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.009 0.29839558 0.00007438 -0.00009063 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.19194001 -0.00000151 0.00000575 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.010 0.26176728 -0.00001640 0.00001718 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.21856948 0.00007677 -0.00008572 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.010 0.28839675 0.00005658 -0.00006519 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.22964470 -0.00061806 0.00072841 -0.00000045 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.010 0.29947197 -0.00017891 0.00022846 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25074416 0.00001537 -0.00001839 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26132263 0.00007822 -0.00006933 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.28764427 0.00001393 -0.00002102 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18383774 0.00013369 -0.00014337 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.25366501 -0.00009677 0.00011970 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21046721 -0.00012152 0.00012774 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.28029448 -0.00003562 0.00002870 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22154243 0.00039576 -0.00044821 -0.00000018 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.011 0.29136970 0.00043938 -0.00051319 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24264189 -0.00019122 0.00024805 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25322036 -0.00023515 0.00023592 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.27954200 0.00003891 -0.00005219 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29410541 0.00016814 -0.00018196 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.10989360 -0.00000996 0.00000683 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.012 0.17972087 0.00000739 -0.00000843 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.13652307 0.00004947 -0.00004330 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.20635034 0.00017356 -0.00018007 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.14759829 -0.00077930 0.00068713 -0.00000054 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.012 0.21742556 -0.00077043 0.00082650 -0.00000064 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.16869775 0.00005268 -0.00004830 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.23852502 0.00007727 -0.00008746 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.17927622 -0.00016619 0.00015726 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.24910349 0.00054856 -0.00063268 -0.00000035 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.20559786 0.00001396 -0.00001710 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.012 0.27542513 -0.00006004 0.00007070 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22016127 0.00005694 -0.00007110 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.012 0.28998854 0.00033922 -0.00040736 -0.00000014 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23147510 -0.00004292 0.00004814 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.25380798 0.00023274 -0.00026113 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.26665701 -0.00002699 0.00002711 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.27767686 0.00108575 -0.00136109 -0.00000148 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.28223811 0.00049533 -0.00063989 -0.00000032 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29243714 0.00003867 -0.00004553 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10066414 -0.00040087 0.00025363 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.17049141 -0.00012260 0.00012136 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.12729361 -0.00020791 0.00015670 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.19712088 -0.00005309 0.00004598 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.13836883 -0.00003544 0.00005119 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.20819610 0.00055329 -0.00058736 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.15946829 0.00047069 -0.00044038 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.22929556 0.00001482 -0.00002354 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17004676 -0.00057326 0.00056011 -0.00000032 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.23987403 -0.00038212 0.00044977 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.19636840 -0.00014061 0.00014468 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.26619567 -0.00006707 0.00008467 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21093181 0.00013174 -0.00015919 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28075908 -0.00000399 -0.00000868 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22224563 -0.00072925 0.00084707 -0.00000062 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.013 0.29207290 -0.00056625 0.00072217 -0.00000041 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24457851 -0.00019118 0.00021440 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.25742755 0.00077386 -0.00098115 -0.00000076 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.26844740 -0.00033606 0.00038783 -0.00000013 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27300865 0.00109862 -0.00142725 -0.00000157 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28320768 0.00027871 -0.00039345 -0.00000011 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.013 0.29617071 -0.00054184 0.00066405 -0.00000036 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.06821348 0.00016269 -0.00007046 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.13804075 -0.00031809 0.00026704 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09484295 -0.00047034 0.00028121 -0.00000013 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.16467022 0.00038539 -0.00037353 -0.00000014 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10591817 0.00078676 -0.00052042 -0.00000041 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.17574544 -0.00020007 0.00017220 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.12701763 -0.00039736 0.00030058 -0.00000012 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.19684490 0.00031403 -0.00033366 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.13759610 -0.00058806 0.00049110 -0.00000029 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.20742337 0.00032742 -0.00032713 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16391774 0.00029893 -0.00027668 -0.00000008 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.23374501 -0.00030813 0.00036411 -0.00000011 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.17848116 -0.00087515 0.00085856 -0.00000075 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.24830842 0.00085495 -0.00103114 -0.00000088 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.18979498 -0.00146166 0.00150614 -0.00000220 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.25962225 0.00044281 -0.00049602 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21212786 -0.00031840 0.00034482 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.28195513 0.00002684 -0.00002994 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.22497689 -0.00019177 0.00020378 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.014 0.29480416 0.00027495 -0.00033816 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.23599674 -0.00124609 0.00145014 -0.00000181 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24055800 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Mu2.0001 Se1.027 In2.009 In1.015 0.11237425 0.00014680 -0.00009962 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.18220151 -0.00011703 0.00011990 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12295271 0.00007302 -0.00005388 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.19277998 -0.00002331 0.00002209 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.14927436 -0.00007859 0.00006566 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.21910162 0.00011796 -0.00013686 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.16383777 0.00041477 -0.00038876 -0.00000016 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.23366504 -0.00029232 0.00035294 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.17515159 0.00065085 -0.00063016 -0.00000041 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.24497886 -0.00001744 0.00002920 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.19748447 0.00001034 0.00000145 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.26731174 0.00002235 -0.00002370 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21033350 0.00007784 -0.00008684 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.28016077 -0.00011520 0.00013842 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22135335 0.00109962 -0.00124628 -0.00000137 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.015 0.29118062 0.00014852 -0.00018090 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.22591461 0.00069039 -0.00080114 -0.00000055 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.015 0.29574188 -0.00007922 0.00008603 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.23611364 0.00052195 -0.00057588 -0.00000030 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.24907666 0.00046134 -0.00054304 -0.00000025 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26283093 -0.00028812 0.00037249 -0.00000011 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.26670382 -0.00000322 0.00000768 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.28372672 0.00057098 -0.00072753 -0.00000042 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02166751 0.00002496 -0.00000334 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.09149477 0.00011037 -0.00006660 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.04829697 0.00015202 -0.00004836 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.11812424 0.00003458 -0.00001689 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.05937219 -0.00063584 0.00025253 -0.00000016 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.12919946 -0.00064421 0.00048582 -0.00000031 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08047165 0.00007171 -0.00003748 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.15029892 -0.00003497 0.00003506 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09105012 -0.00011863 0.00006772 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.16087739 0.00041772 -0.00037362 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.11737176 -0.00001186 0.00000823 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.18719903 0.00004764 -0.00005682 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13193518 0.00030038 -0.00024036 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.20176244 0.00005114 -0.00003210 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14324900 0.00065971 -0.00055070 -0.00000036 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.21307627 0.00084163 -0.00088076 -0.00000074 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.16558188 0.00036084 -0.00033151 -0.00000012 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.23540915 0.00018102 -0.00020205 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.17843091 -0.00004253 0.00003601 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.24825818 -0.00010774 0.00011950 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.18945076 0.00117288 -0.00121900 -0.00000143 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.25927803 0.00093134 -0.00108587 -0.00000101 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19401202 0.00040718 -0.00045728 -0.00000019 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.26383929 0.00048333 -0.00058204 -0.00000028 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20421105 0.00037476 -0.00036134 -0.00000014 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27403831 0.00015283 -0.00013763 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.21717407 0.00027624 -0.00030302 -0.00000008 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.28700134 0.00028644 -0.00031710 -0.00000009 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23092834 -0.00024808 0.00030216 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.23480123 0.00000269 0.00000756 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.25182412 0.00058488 -0.00070190 -0.00000041 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27244654 -0.00059002 0.00074331 -0.00000044 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.016 0.29704198 0.00029578 -0.00038081 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.00960745 0.00006230 -0.00000396 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.07943472 -0.00012603 0.00006500 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03623692 -0.00005419 0.00001273 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10606419 0.00026113 -0.00017452 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.04731214 -0.00000328 0.00000504 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.11713940 -0.00051691 0.00035264 -0.00000018 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.06841160 -0.00016156 0.00007332 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.13823886 0.00016957 -0.00013811 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.07899006 -0.00055194 0.00027869 -0.00000015 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.14881733 0.00044094 -0.00036469 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10531171 0.00011786 -0.00007819 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.17513897 -0.00016219 0.00015863 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.11987512 -0.00025526 0.00018514 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.18970239 0.00054198 -0.00055472 -0.00000030 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13118894 -0.00052241 0.00041216 -0.00000022 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.20101621 0.00075766 -0.00076758 -0.00000058 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15352182 -0.00005913 0.00006471 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.22334909 0.00011557 -0.00012460 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.16637085 -0.00012955 0.00012605 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.23619812 0.00009331 -0.00010626 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.17739070 0.00008375 -0.00009399 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.24721797 0.00064532 -0.00072986 -0.00000047 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.18195196 -0.00039332 0.00039279 -0.00000015 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.25177923 0.00060188 -0.00068540 -0.00000041 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19215099 0.00006063 -0.00008298 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26197826 0.00009877 -0.00007324 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20511401 -0.00032097 0.00034230 -0.00000011 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.27494128 0.00077373 -0.00093347 -0.00000072 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.21886828 0.00029002 -0.00031500 -0.00000009 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.28869555 -0.00037340 0.00046136 -0.00000017 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22274117 -0.00007843 0.00008819 -0.00000001 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29256844 -0.00028565 0.00037821 -0.00000011 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23976407 -0.00035828 0.00040272 -0.00000014 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26038648 -0.00023957 0.00028727 -0.00000007 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28498192 0.00010989 -0.00013466 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.24692163 0.00026509 -0.00034504 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.27787141 0.00017830 -0.00023702 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.23769217 -0.00018231 0.00020050 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.26864195 -0.00007898 0.00008862 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.22846271 0.00024397 -0.00030062 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.013 In1.013 0.29828998 0.00008493 -0.00013672 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.25941249 0.00038693 -0.00049977 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.28728793 0.00012736 -0.00016266 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27918566 -0.00027028 0.00035397 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20524151 -0.00023740 0.00026295 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.27506878 0.00062296 -0.00073086 -0.00000046 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23619129 -0.00022006 0.00025749 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28566632 -0.00031315 0.00041191 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19601205 -0.00016750 0.00018583 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.26583932 -0.00023708 0.00029156 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22696183 0.00024824 -0.00029563 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.29678910 0.00000203 -0.00001102 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27643686 0.00019761 -0.00023805 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16356140 -0.00040783 0.00038335 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.23338867 0.00044227 -0.00049546 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19451118 0.00016319 -0.00018280 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.26433844 0.00002306 -0.00000971 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24398620 0.00057624 -0.00069002 -0.00000040 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27000808 -0.00025942 0.00033899 -0.00000009 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29706802 0.00052565 -0.00066119 -0.00000035 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27264454 -0.00003992 0.00005332 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26454227 0.00025469 -0.00032411 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29549205 -0.00002964 0.00001527 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19059813 0.00023183 -0.00024350 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26042540 0.00009021 -0.00010264 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22154791 0.00022535 -0.00026650 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29137517 0.00030718 -0.00037708 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27102293 0.00026015 -0.00033705 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.012 0.29704481 -0.00004033 0.00005172 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18136867 -0.00012464 0.00012752 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25119593 -0.00010842 0.00013110 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21231844 -0.00024081 0.00027400 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28214571 -0.00024808 0.00030576 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26179347 -0.00011875 0.00013950 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.28781534 -0.00022046 0.00029712 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.14891801 0.00019352 -0.00017030 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.21874528 -0.00006587 0.00007864 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.17986779 -0.00023021 0.00024024 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.24969506 0.00006867 -0.00008569 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.22934281 -0.00049910 0.00057962 -0.00000029 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.014 0.29917008 0.00010013 -0.00011381 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25536469 0.00013266 -0.00016618 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28242463 -0.00031682 0.00039379 -0.00000012 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.28994636 -0.00052219 0.00066839 -0.00000035 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29688971 -0.00004531 0.00007464 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13427462 0.00002565 -0.00002389 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.20410189 0.00006792 -0.00007477 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16522440 0.00021908 -0.00021082 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.23505167 0.00004658 -0.00004550 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21469943 0.00032908 -0.00037548 -0.00000012 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.28452669 0.00006185 -0.00007785 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24072130 0.00004911 -0.00006256 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.26778124 0.00005654 -0.00007143 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.27530297 0.00018751 -0.00023478 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28224633 0.00011596 -0.00015129 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24074195 -0.00002776 0.00003932 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27169173 0.00009306 -0.00010386 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23263968 0.00019153 -0.00023203 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26358945 -0.00000200 -0.00001818 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.15869553 0.00023768 -0.00022145 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.22852280 0.00060873 -0.00066780 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.18964531 0.00028492 -0.00030441 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.25947258 0.00077646 -0.00089231 -0.00000069 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.23912034 0.00022499 -0.00027938 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26514221 -0.00009423 0.00012704 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29220216 -0.00033635 0.00042663 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.012 0.29972388 0.00004068 -0.00005529 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.14946607 -0.00019459 0.00017548 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.21929334 -0.00035090 0.00039896 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18041585 -0.00030350 0.00030495 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25024312 -0.00067455 0.00079209 -0.00000053 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.22989088 -0.00008249 0.00008953 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.013 0.29971815 -0.00022338 0.00030754 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25591275 -0.00020550 0.00027099 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28297269 0.00026792 -0.00034703 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29049442 -0.00014311 0.00018674 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29743778 0.00005062 -0.00007034 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11701542 0.00011153 -0.00007723 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.18684269 0.00041040 -0.00039995 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14796520 -0.00034719 0.00030643 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.21779246 0.00004333 -0.00003808 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19744022 -0.00040108 0.00042807 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.26726749 -0.00039362 0.00046432 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22346210 0.00017935 -0.00019964 -0.00000004 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29328937 0.00017312 -0.00022461 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25052204 -0.00010648 0.00012063 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25804376 -0.00041373 0.00050768 -0.00000021 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26498712 0.00008784 -0.00009392 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28851384 -0.00076048 0.00096226 -0.00000073 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10237203 0.00009024 -0.00006216 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.17219930 0.00009859 -0.00009593 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13332181 0.00035486 -0.00028732 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20314908 0.00029565 -0.00030319 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18279683 0.00036949 -0.00038460 -0.00000014 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25262410 0.00036962 -0.00043574 -0.00000016 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.20881871 0.00000199 -0.00000770 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.27864598 0.00007108 -0.00010218 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23587865 -0.00006547 0.00007524 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24340038 0.00020734 -0.00024649 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25034374 -0.00000477 -0.00000331 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27387045 0.00051044 -0.00063192 -0.00000032 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29442648 -0.00028134 0.00035481 -0.00000010 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.015 0.29911183 0.00008606 -0.00010677 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07046944 0.00009319 -0.00004604 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.14029671 0.00026680 -0.00022134 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10141922 0.00029379 -0.00018846 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.17124648 0.00058607 -0.00053308 -0.00000031 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15089424 0.00023669 -0.00021971 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.22072151 0.00035368 -0.00040192 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.17691612 -0.00004704 0.00004498 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.24674339 -0.00003757 0.00001024 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20397606 -0.00013242 0.00014478 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.27380333 -0.00037323 0.00043686 -0.00000016 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21149778 0.00011861 -0.00013167 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.28132505 0.00017093 -0.00020282 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.21844114 -0.00006706 0.00006934 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.28826841 -0.00011575 0.00014013 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24196786 0.00037553 -0.00043400 -0.00000016 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26252389 -0.00019700 0.00024155 -0.00000005 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.26720923 0.00015795 -0.00018830 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.22868189 0.00008111 -0.00009320 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.010 0.29850916 0.00036987 -0.00048494 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.25963167 0.00008063 -0.00009324 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22057962 -0.00004371 0.00004683 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29040689 0.00042022 -0.00056577 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25152940 0.00006360 -0.00008116 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14663548 0.00000566 -0.00001054 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.21646275 0.00064986 -0.00070529 -0.00000046 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17758526 0.00008584 -0.00009562 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.24741252 0.00064680 -0.00072645 -0.00000047 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22706028 -0.00002780 0.00002888 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.012 0.29688755 -0.00018660 0.00020181 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25308216 -0.00003169 0.00004879 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28014210 -0.00002843 0.00004686 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28766382 -0.00006994 0.00009310 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29460718 0.00013079 -0.00017309 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13740601 -0.00025591 0.00021944 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20723328 -0.00027862 0.00032204 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16835579 -0.00009194 0.00008727 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.23818306 -0.00050986 0.00058933 -0.00000030 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21783082 0.00007458 -0.00008223 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28765809 0.00030891 -0.00034193 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24385269 -0.00009493 0.00012575 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27091263 0.00045752 -0.00058236 -0.00000027 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27843436 0.00007068 -0.00008949 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28537772 -0.00006471 0.00006918 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10495536 -0.00023925 0.00016142 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17478263 0.00054693 -0.00052153 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13590514 -0.00013757 0.00010876 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20573241 0.00014083 -0.00013031 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18538016 0.00023700 -0.00023748 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25520743 -0.00050474 0.00055731 -0.00000028 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21140204 -0.00008812 0.00011131 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28122931 0.00025063 -0.00032539 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23846198 0.00037968 -0.00044585 -0.00000017 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24598371 0.00025412 -0.00029938 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25292706 -0.00024264 0.00027381 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27645378 -0.00000865 0.00000691 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29700981 -0.00046231 0.00057654 -0.00000027 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09031197 0.00012734 -0.00007674 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16013924 0.00002070 -0.00001731 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12126175 0.00013506 -0.00010056 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19108902 0.00021525 -0.00021862 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17073678 -0.00010923 0.00010019 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24056404 0.00027121 -0.00030953 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19675865 0.00002285 -0.00002871 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.26658592 0.00001807 -0.00002929 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22381859 -0.00022964 0.00026466 -0.00000006 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29364586 0.00008240 -0.00010949 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23134032 -0.00016177 0.00018654 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23828368 0.00016088 -0.00017551 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26181040 0.00008669 -0.00010475 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28236642 0.00032599 -0.00040142 -0.00000013 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28705177 0.00026130 -0.00034203 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05840938 0.00010874 -0.00004347 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.12823665 0.00039698 -0.00030485 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08935916 0.00011746 -0.00006983 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.15918643 0.00066875 -0.00058433 -0.00000039 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13883418 -0.00007093 0.00005137 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.20866145 -0.00003676 0.00002089 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16485606 0.00001383 -0.00000884 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.23468333 0.00000112 -0.00003527 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19191600 -0.00018553 0.00019883 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26174327 -0.00062273 0.00073330 -0.00000046 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.19943773 -0.00012621 0.00013384 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.26926499 -0.00009816 0.00011957 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20638108 0.00016902 -0.00017690 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.27620835 0.00033872 -0.00038289 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.22990780 0.00006942 -0.00007882 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.016 0.29973507 0.00082481 -0.00099499 -0.00000082 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25046383 0.00028638 -0.00033919 -0.00000010 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25514918 0.00019885 -0.00024267 -0.00000005 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29438415 0.00010188 -0.00012594 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.04634932 -0.00003848 0.00001134 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.11617659 0.00037049 -0.00026490 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07729910 -0.00000937 0.00000247 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.14712637 0.00039194 -0.00032009 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.12677413 0.00008580 -0.00006816 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.19660139 -0.00024627 0.00022832 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15279600 -0.00002898 0.00003233 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.22262327 0.00007086 -0.00010182 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.17985594 0.00006794 -0.00006225 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.24968321 -0.00058524 0.00069099 -0.00000040 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.18737767 0.00004522 -0.00004479 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.25720494 -0.00026117 0.00030862 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19432103 -0.00004654 0.00004601 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.26414830 0.00039694 -0.00043294 -0.00000017 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21784775 0.00000423 -0.00000266 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.28767501 0.00026575 -0.00029916 -0.00000008 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23840377 -0.00009701 0.00011215 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24308912 -0.00010206 0.00012223 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28232409 -0.00006030 0.00007635 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28933368 -0.00007150 0.00008995 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24777812 -0.00027024 0.00035217 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27872789 -0.00006762 0.00013129 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19183356 0.00099565 -0.00107577 -0.00000107 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26166083 0.00279015 -0.00335258 -0.00000935 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22278334 0.00067563 -0.00078353 -0.00000053 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29261061 0.00193763 -0.00235697 -0.00000457 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27225837 0.00070604 -0.00105961 -0.00000075 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29828024 0.00019446 -0.00024424 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23157462 -0.00108577 0.00128741 -0.00000140 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26252440 -0.00004791 0.00012317 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17563007 0.00007963 -0.00007202 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24545734 -0.00080779 0.00089644 -0.00000072 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20657985 0.00022677 -0.00024727 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27640712 -0.00001892 -0.00004172 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25605487 0.00068199 -0.00095550 -0.00000065 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28207675 -0.00039845 0.00054894 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.15942658 -0.00097292 0.00087474 -0.00000085 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.22925384 -0.00023882 0.00030604 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19037635 0.00068687 -0.00076713 -0.00000053 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26020362 0.00011252 -0.00008959 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.23985138 0.00159782 -0.00188968 -0.00000302 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.26587325 -0.00087774 0.00124064 -0.00000109 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29293320 0.00176842 -0.00216994 -0.00000384 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26330960 0.00011881 -0.00007218 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29425938 -0.00010952 0.00022144 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19278014 -0.00064364 0.00068860 -0.00000044 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26260741 0.00035808 -0.00053308 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22372992 0.00000646 0.00003447 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29355718 -0.00038595 0.00036967 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27320494 0.00027370 -0.00044159 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29922682 -0.00007815 0.00006843 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13683558 0.00023994 -0.00021125 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.20666285 0.00022842 -0.00030722 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16778536 0.00038221 -0.00038577 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23761263 0.00071017 -0.00085675 -0.00000061 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21726039 0.00046883 -0.00067394 -0.00000032 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.28708766 0.00019271 -0.00042790 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24328226 -0.00008393 0.00009239 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27034220 -0.00031869 0.00043375 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.27786393 -0.00001386 0.00000289 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28480729 -0.00028592 0.00029969 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12063209 -0.00070554 0.00049848 -0.00000035 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19045936 -0.00027609 0.00030736 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15158187 0.00055805 -0.00054887 -0.00000031 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22140914 0.00014559 -0.00013878 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20105689 0.00115818 -0.00131564 -0.00000152 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27088416 0.00013465 -0.00011342 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22707877 -0.00062082 0.00079121 -0.00000049 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29690604 -0.00024210 0.00033269 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25413871 0.00132226 -0.00154667 -0.00000205 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26166044 -0.00061965 0.00073631 -0.00000046 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26860379 -0.00055386 0.00057388 -0.00000032 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29213051 0.00100353 -0.00127172 -0.00000128 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.08183760 -0.00017450 0.00007445 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.15166487 -0.00002544 0.00001065 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.11278738 0.00025383 -0.00019918 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.18261465 0.00014460 -0.00014551 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.16226241 0.00055790 -0.00059273 -0.00000033 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.23208968 0.00011953 -0.00016932 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.18828428 -0.00010953 0.00011103 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.25811155 -0.00003352 0.00003364 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.21534422 0.00041822 -0.00044440 -0.00000019 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.28517149 0.00000186 0.00000742 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.22286595 -0.00021363 0.00023092 -0.00000005 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.29269322 0.00006931 -0.00008731 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.22980931 -0.00032361 0.00031064 -0.00000010 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.29963658 -0.00002487 0.00001495 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.25333603 0.00007905 -0.00009864 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.27389205 0.00027013 -0.00032269 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.27857740 -0.00043904 0.00056785 -0.00000025 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24640973 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In1.014 0.26726749 0.00092912 -0.00108712 -0.00000101 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22346210 -0.00009200 0.00010578 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29328937 -0.00045340 0.00055861 -0.00000025 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25052204 0.00055638 -0.00064986 -0.00000036 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25804376 0.00026099 -0.00031701 -0.00000008 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26498712 0.00000712 -0.00001196 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28851384 -0.00030182 0.00037456 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10237203 0.00006950 -0.00004307 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.17219930 -0.00003812 0.00003398 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13332181 0.00014687 -0.00011515 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20314908 -0.00029942 0.00030724 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18279683 -0.00006139 0.00005659 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25262410 -0.00048697 0.00055651 -0.00000027 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.20881871 -0.00008548 0.00008893 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.27864598 -0.00006406 0.00006166 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23587865 -0.00018643 0.00021241 -0.00000004 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24340038 -0.00004682 0.00005426 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25034374 -0.00023254 0.00027447 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27387045 0.00011928 -0.00014801 -0.00000002 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29442648 -0.00005070 0.00006831 0.00000000 VJAIM 2 Mu2.0001 Se2.023 In1.016 In1.015 0.29911183 0.00030001 -0.00037605 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.22868189 0.00004231 -0.00004926 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.010 0.29850916 0.00055277 -0.00065474 -0.00000036 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.25963167 0.00006880 -0.00006982 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22057962 0.00008246 -0.00009155 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29040689 -0.00062103 0.00073820 -0.00000046 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25152940 0.00005453 -0.00007889 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14663548 0.00016486 -0.00013730 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.21646275 -0.00027560 0.00028817 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17758526 0.00021125 -0.00021417 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.24741252 0.00012368 -0.00015108 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22706028 -0.00003020 0.00003349 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.012 0.29688755 -0.00062580 0.00076331 -0.00000048 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25308216 -0.00002528 0.00003762 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28014210 -0.00026554 0.00032460 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In1.013 0.28537772 -0.00022685 0.00028263 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10495536 -0.00019641 0.00012838 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17478263 -0.00038010 0.00035891 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13590514 -0.00034694 0.00028213 -0.00000010 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20573241 0.00038572 -0.00040428 -0.00000016 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18538016 0.00014440 -0.00014833 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25520743 0.00051529 -0.00059902 -0.00000031 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21140204 -0.00000870 0.00001151 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28122931 -0.00034128 0.00042193 -0.00000014 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23846198 0.00040382 -0.00048274 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24598371 0.00017072 -0.00020901 -0.00000004 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25292706 -0.00030198 0.00036475 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In1.015 0.29364586 -0.00013595 0.00015870 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23134032 -0.00015656 0.00018324 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23828368 0.00029208 -0.00033943 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26181040 0.00026409 -0.00031388 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28236642 0.00043880 -0.00055462 -0.00000024 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28705177 0.00038956 -0.00048638 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05840938 0.00019019 -0.00007048 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.12823665 0.00018937 -0.00014002 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08935916 0.00027732 -0.00015454 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.15918643 -0.00011840 0.00009534 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13883418 -0.00010089 0.00008078 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.20866145 -0.00066612 0.00069676 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In1.016 0.25514918 0.00039792 -0.00046680 -0.00000019 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29438415 0.00016458 -0.00021497 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24777812 0.00075604 -0.00088789 -0.00000067 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27872789 0.00039741 -0.00051614 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23157462 0.00071260 -0.00082641 -0.00000059 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26252440 0.00036921 -0.00047225 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17563007 -0.00102539 0.00097450 -0.00000100 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24545734 -0.00100764 0.00111214 -0.00000112 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20657985 -0.00023065 0.00021144 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27640712 -0.00022538 0.00026902 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25605487 -0.00034225 0.00045858 -0.00000016 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28207675 -0.00054370 0.00072140 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In2.006 0.23761263 0.00033112 -0.00036878 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21726039 -0.00020310 0.00025986 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.28708766 -0.00006519 0.00007236 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24328226 -0.00015057 0.00019223 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27034220 0.00078203 -0.00098298 -0.00000077 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.27786393 0.00019684 -0.00025000 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28480729 0.00023131 -0.00027367 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12063209 0.00009314 -0.00005955 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19045936 0.00008615 -0.00007898 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15158187 0.00014919 -0.00010931 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22140914 0.00018368 -0.00021922 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20105689 0.00017279 -0.00018627 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In2.005 0.20683004 -0.00001225 0.00002794 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27665731 0.00016889 -0.00016822 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25630507 0.00032646 -0.00036775 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28232694 -0.00007262 0.00007022 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11993571 0.00111874 -0.00081249 -0.00000091 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18976298 0.00143428 -0.00142743 -0.00000205 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15088549 0.00066682 -0.00057668 -0.00000038 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22071276 -0.00087465 0.00095363 -0.00000083 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20036051 -0.00027849 0.00029662 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27018778 -0.00159468 0.00193099 -0.00000308 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22638239 0.00060299 -0.00068675 -0.00000041 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29620966 0.00096025 -0.00121102 -0.00000116 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25344233 -0.00141860 0.00171431 -0.00000243 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26096406 -0.00082993 0.00103575 -0.00000086 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26790741 0.00029839 -0.00036482 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29143413 0.00039421 -0.00047508 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10373222 -0.00055564 0.00034209 -0.00000019 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17355948 0.00002432 -0.00001110 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13468199 0.00002856 -0.00000683 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20450926 0.00000543 -0.00001372 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18415702 -0.00008587 0.00009676 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25398429 0.00010102 -0.00013504 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21017890 -0.00040478 0.00042403 -0.00000017 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28000616 -0.00000576 0.00001603 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23723884 0.00030316 -0.00033437 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24476056 0.00029168 -0.00034849 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25170392 -0.00045276 0.00053198 -0.00000024 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27523064 0.00011558 -0.00010782 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29578666 -0.00070260 0.00088475 -0.00000062 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.06493773 -0.00014045 0.00005045 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.13476500 0.00025252 -0.00019471 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09588751 0.00025087 -0.00014451 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16571478 -0.00014768 0.00013307 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.14536253 -0.00019604 0.00018136 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.21518980 -0.00026649 0.00028775 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17138441 -0.00017134 0.00014860 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24121168 0.00014931 -0.00017505 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.19844435 -0.00021696 0.00025549 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.26827162 -0.00028238 0.00033296 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.20596608 0.00006475 -0.00006026 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.27579335 -0.00038040 0.00045483 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21290944 0.00040563 -0.00046201 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28273670 0.00020625 -0.00024953 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23643615 0.00035599 -0.00038876 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25699218 -0.00071492 0.00085298 -0.00000061 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26167753 -0.00014878 0.00014752 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9904 1.9900 1.9890 1.9890 1.9876 1.9873 1 FE1 1s 0.0236 0.4146 0.0047 0.0199 0.0067 0.0921 0.0186 0.0301 -0.0049 0.0500 2 FE1 1s 0.0414 0.7278 0.0076 0.0335 0.0121 0.1719 0.0328 0.0544 -0.0087 0.0923 3 FE1 1s 0.0255 0.4876 0.0077 0.0420 0.0118 0.1411 0.0358 0.0542 -0.0108 0.0901 4 FE1 1s 0.0123 0.0273 -0.0149 0.0382 -0.0266 -0.0276 -0.0427 -0.0272 0.0127 0.0728 5 FE1 1s 0.0008 0.0055 0.1263 -0.0969 0.0849 -0.1230 0.0980 0.0381 -0.0489 -0.1717 6 FE1 1s 0.0070 -0.0085 0.0019 0.0141 0.0259 0.0316 -0.0059 -0.0217 -0.0321 0.0593 7 FE1 2px -0.0001 0.0000 -0.0007 0.0014 0.0650 -0.0055 0.0206 -0.0216 0.0447 -0.0356 8 FE1 2px -0.0004 0.0002 -0.0044 0.0096 0.4267 -0.0362 0.1357 -0.1428 0.2974 -0.2368 9 FE1 2px -0.0009 -0.0003 -0.0061 0.0071 0.2216 -0.0184 0.0665 -0.0699 0.1773 -0.1279 10 FE1 2px 0.0106 -0.0005 0.0511 -0.0005 0.0247 -0.0022 -0.0016 -0.0029 0.0112 0.0107 11 FE1 2px -0.0108 0.0049 -0.0502 -0.0148 0.1252 -0.0114 0.0592 -0.0543 -0.1495 0.0154 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0971 -0.0019 -0.0097 0.0024 0.0056 -0.0025 0.0378 13 FE1 2pz -0.0042 0.0056 0.0006 -0.6413 -0.0129 -0.0641 0.0159 0.0373 -0.0170 0.2532 14 FE1 2pz -0.0023 -0.0028 0.0009 -0.3407 -0.0059 -0.0110 0.0107 0.0262 -0.0126 0.1681 15 FE1 2pz -0.0126 0.0322 0.0061 -0.1021 0.0029 -0.1237 0.0291 0.0038 0.0172 -0.2274 16 FE1 2pz -0.0061 0.0330 -0.0233 -0.0522 -0.0581 -0.0919 -0.0302 -0.0074 0.0679 -0.1528 17 FE1 3d0 0.0119 -0.0059 0.0179 -0.0026 0.0032 -0.0476 0.0278 0.0240 0.0063 -0.0080 18 FE1 3d0 0.0063 0.0014 0.0077 0.0004 0.0039 -0.0152 0.0103 0.0074 -0.0015 0.0057 19 FE1 3d0 0.0147 -0.0125 -0.0301 0.0345 -0.0552 0.0672 -0.0804 -0.0337 0.0444 0.1030 20 FE1 3d1+ -0.0010 0.0006 -0.0015 -0.0015 0.0109 0.0031 0.0134 -0.0164 -0.0339 0.0001 21 FE1 3d1+ -0.0013 0.0004 -0.0044 -0.0023 0.0262 0.0001 0.0178 -0.0187 -0.0432 0.0033 22 FE1 3d1+ -0.0176 -0.0008 -0.0884 -0.0026 0.1477 0.0054 0.0706 -0.0480 -0.1797 0.0467 23 FE1 3d2+ 0.0019 -0.0002 0.0074 0.0006 -0.0123 -0.0010 -0.0094 0.0084 0.0288 -0.0008 24 FE1 3d2+ 0.0020 -0.0002 0.0102 0.0007 -0.0225 -0.0005 -0.0122 0.0110 0.0353 -0.0047 25 FE1 3d2+ -0.0164 -0.0028 -0.0894 0.0107 -0.0157 0.0148 -0.0031 0.0171 0.0090 0.0071 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0004 0.0000 -0.0002 -0.0009 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0012 0.0013 -0.0015 0.0015 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0000 -0.0002 0.0000 -0.0008 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0003 -0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4155 -0.0274 -0.0762 -0.0161 0.0027 0.0259 0.0440 0.0535 0.0044 -0.0396 31 FE2 1s 0.7403 -0.0489 -0.1335 -0.0318 0.0051 0.0496 0.0841 0.1013 0.0097 -0.0804 32 FE2 1s 0.4698 -0.0332 -0.0857 -0.0178 0.0036 0.0373 0.0737 0.0876 0.0060 -0.0490 33 FE2 1s 0.0322 0.0092 0.0018 0.0113 0.0119 -0.1038 -0.0245 -0.0471 -0.0211 0.0001 34 FE2 1s -0.0108 -0.0073 -0.1253 0.0744 -0.0966 0.1174 -0.1032 -0.0390 0.0668 0.1261 35 FE2 1s -0.0023 0.0116 -0.0058 -0.0222 -0.0191 -0.0362 -0.0054 0.0029 0.0242 -0.0627 36 FE2 2px 0.0012 -0.0001 0.0100 0.0002 0.0186 -0.0046 -0.0591 0.0500 -0.0543 -0.0360 37 FE2 2px 0.0073 -0.0008 0.0639 0.0015 0.1226 -0.0304 -0.3916 0.3313 -0.3619 -0.2402 38 FE2 2px -0.0007 0.0000 0.0121 0.0009 0.0621 -0.0155 -0.2043 0.1746 -0.1794 -0.1222 39 FE2 2px 0.0014 -0.0002 0.0175 -0.0018 0.0477 -0.0057 -0.0090 0.0079 -0.0290 0.0173 40 FE2 2px 0.0463 -0.0043 0.2295 0.0007 -0.0128 -0.0040 -0.0236 -0.0010 0.0505 0.0133 41 FE2 2pz -0.0003 0.0006 0.0030 0.0090 -0.0022 -0.0447 0.0543 0.0585 -0.0045 0.0145 42 FE2 2pz -0.0017 0.0036 0.0201 0.0591 -0.0146 -0.2950 0.3599 0.3876 -0.0300 0.0970 43 FE2 2pz 0.0022 0.0014 0.0086 0.0346 -0.0070 -0.1519 0.1731 0.1861 -0.0182 0.0635 44 FE2 2pz -0.0288 0.0171 0.0067 -0.0182 0.0001 -0.1080 0.1006 0.0905 0.0111 -0.1451 45 FE2 2pz -0.0204 0.0069 -0.0133 -0.0019 -0.0218 -0.0159 0.0393 0.0550 0.0262 -0.0534 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0021 -0.0025 -0.0034 -0.0007 0.0074 47 FE2 3d0 0.0019 0.0029 -0.0017 0.0027 -0.0016 -0.0092 -0.0047 -0.0058 0.0017 -0.0087 48 FE2 3d0 -0.0123 0.0194 0.0487 -0.0479 0.0212 -0.0792 0.0470 0.0157 -0.0040 -0.1234 49 FE2 3d1+ -0.0255 0.0027 -0.1245 -0.0003 0.0061 -0.0005 -0.0122 0.0199 -0.0082 -0.0082 50 FE2 3d1+ -0.0233 0.0025 -0.1147 -0.0007 0.0051 0.0001 -0.0063 0.0130 -0.0081 -0.0069 51 FE2 3d1+ -0.0446 0.0033 -0.2185 -0.0017 0.0498 0.0029 0.0390 -0.0066 -0.0886 -0.0018 52 FE2 3d2+ -0.0169 0.0016 -0.0837 -0.0004 0.0010 0.0003 -0.0064 0.0123 -0.0112 -0.0060 53 FE2 3d2+ -0.0156 0.0015 -0.0757 -0.0004 0.0034 0.0004 -0.0008 0.0077 -0.0118 -0.0045 54 FE2 3d2+ -0.0073 0.0025 -0.0457 0.0008 -0.0718 -0.0011 -0.0437 0.0232 0.0749 -0.0256 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0001 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 0.0002 0.0002 0.0006 0.0007 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 -0.0009 -0.0002 0.0004 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0005 0.0001 0.0001 0.0000 0.0001 59 H1 1s 0.0044 0.0000 0.0136 0.0051 0.0223 -0.0423 -0.0463 0.0063 0.0496 0.0578 60 H1 1s 0.0169 -0.0005 0.0764 -0.0139 0.0455 -0.0081 0.0029 -0.0347 -0.0335 0.0153 61 H23 1s -0.0042 0.0015 -0.0164 0.0084 -0.0317 -0.0739 -0.0052 -0.0718 -0.0597 0.0019 62 H23 1s -0.0122 0.0037 -0.0769 -0.0213 -0.0497 -0.0136 -0.0421 -0.0101 0.0394 -0.0459 63 O1 1s -0.0003 -0.0182 0.0757 -0.0624 -0.1394 0.2051 0.1933 -0.0698 -0.1541 -0.2012 64 O1 1s 0.0094 0.0196 -0.0402 0.0704 0.2065 -0.2435 -0.2168 0.0703 0.1474 0.2523 65 O1 2px 0.0081 -0.0092 0.0658 -0.0197 -0.0154 0.0101 -0.0071 -0.0199 0.0303 0.0301 66 O1 2px -0.0006 -0.0083 0.0288 -0.0114 -0.0393 0.0198 0.0015 -0.0059 0.0348 0.0152 67 O1 2px -0.0161 0.0013 -0.0775 0.0134 -0.0626 -0.0058 -0.0194 0.0348 0.0643 -0.0036 68 O1 2pz 0.0221 0.0076 0.1257 0.0106 0.0244 -0.0078 0.0254 -0.0480 0.0453 0.0198 69 O1 2pz 0.0132 0.0062 0.0766 0.0076 0.0305 -0.0074 0.0294 -0.0434 0.0207 0.0155 70 O1 2pz 0.0467 -0.0242 0.1133 0.0683 -0.1057 0.1017 -0.1198 -0.0226 0.1279 0.1554 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0020 0.0015 -0.0004 -0.0029 -0.0029 72 O1 3d1+ 0.0011 -0.0006 0.0027 0.0001 -0.0018 0.0002 -0.0021 0.0019 0.0010 0.0022 73 O1 3d2+ 0.0007 0.0006 0.0002 0.0026 0.0053 -0.0080 -0.0069 0.0023 0.0063 0.0081 74 O23 1s -0.0388 -0.0324 -0.0457 -0.1207 0.1821 0.3464 -0.0435 0.2695 0.2015 -0.0530 75 O23 1s 0.0368 0.0377 0.0042 0.1408 -0.2606 -0.4065 0.0394 -0.3033 -0.2000 0.0463 76 O23 2px 0.0125 0.0071 0.0225 0.0195 0.0335 -0.0096 -0.0038 0.0303 0.0092 0.0126 77 O23 2px 0.0075 0.0073 -0.0069 0.0136 0.0067 -0.0156 -0.0109 0.0189 0.0155 -0.0038 78 O23 2px -0.0374 0.0015 -0.2083 0.0022 -0.1402 0.0176 -0.0630 0.0656 0.1363 -0.0579 79 O23 2py 0.0263 0.0117 0.0532 0.0350 -0.0369 -0.0107 0.0396 0.0101 0.0273 0.0148 80 O23 2py 0.0211 0.0136 0.0224 0.0186 -0.0458 -0.0296 0.0245 -0.0068 0.0228 -0.0120 81 O23 2py 0.0041 -0.0018 0.0226 -0.0168 0.0362 0.0138 0.0156 -0.0125 -0.0270 -0.0062 82 O23 2pz -0.0393 0.0235 -0.0914 0.0207 -0.0274 -0.0141 -0.0556 0.0030 -0.0376 -0.0334 83 O23 2pz -0.0267 0.0173 -0.0465 0.0179 -0.0353 -0.0124 -0.0528 0.0125 -0.0103 -0.0302 84 O23 2pz -0.0030 -0.0469 -0.2492 0.1385 0.0536 0.2308 -0.0882 -0.1215 -0.1445 0.3756 85 O23 3d2- 0.0008 0.0010 -0.0008 0.0045 -0.0050 -0.0118 0.0012 -0.0085 -0.0076 0.0014 86 O23 3d1- -0.0005 0.0010 0.0036 -0.0001 -0.0021 -0.0004 -0.0025 0.0015 0.0021 -0.0042 87 O23 3d0 0.0005 0.0001 0.0005 -0.0014 0.0008 0.0038 0.0000 0.0026 0.0033 0.0002 88 O23 3d1+ -0.0006 0.0005 0.0005 0.0002 0.0001 -0.0002 0.0000 -0.0002 0.0001 -0.0018 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0068 -0.0012 0.0052 0.0039 -0.0008 90 N12 1s 0.0007 0.0168 -0.0035 -0.0380 0.0403 -0.0507 0.0082 -0.0360 -0.0399 -0.0582 91 N12 2px -0.0013 -0.0362 0.0072 0.0890 -0.0974 0.1203 -0.0214 0.0847 0.0987 0.1392 92 N12 2px 0.0052 -0.0358 0.0277 0.0905 -0.1858 0.1193 -0.0653 0.1033 0.1886 0.1138 93 N12 2py -0.0028 -0.0629 0.0103 0.1548 -0.1752 0.2090 -0.0398 0.1495 0.1753 0.2395 94 N12 2py -0.0028 -0.0599 -0.0169 0.1477 -0.1741 0.2011 -0.0538 0.1323 0.1732 0.2326 95 N12 2pz -0.0020 -0.0509 0.0086 0.1245 -0.1433 0.1684 -0.0320 0.1220 0.1437 0.1927 96 N12 2pz -0.0008 -0.0646 0.0286 0.1601 -0.1519 0.2081 -0.0261 0.1450 0.1529 0.2504 97 N3 1s 0.0012 0.0079 0.0020 -0.0146 -0.0500 -0.0233 -0.0264 0.0095 0.0572 -0.0473 98 N3 2px 0.0028 0.0196 0.0043 -0.0396 -0.1327 -0.0634 -0.0697 0.0257 0.1536 -0.1295 99 N3 2px 0.0001 0.0121 0.0062 -0.0239 -0.1517 -0.0447 -0.0664 0.0495 0.1747 -0.1154 100 N3 2pz -0.0052 -0.0370 -0.0081 0.0733 0.2669 0.1186 0.1391 -0.0543 -0.3089 0.2505 101 N3 2pz -0.0109 -0.0475 -0.0263 0.0947 0.3314 0.1484 0.1763 -0.0627 -0.3847 0.3100 102 N45 1s 0.0265 -0.0019 0.0642 0.0006 0.0041 0.0072 -0.0417 -0.0432 0.0019 0.0311 103 N45 2px -0.0614 0.0050 -0.1598 -0.0020 -0.0106 -0.0194 0.0989 0.1050 -0.0055 -0.0803 104 N45 2px -0.0844 0.0091 -0.2804 -0.0077 0.0049 -0.0221 0.1138 0.0841 -0.0464 -0.0887 105 N45 2py -0.1080 0.0089 -0.2863 -0.0036 -0.0193 -0.0334 0.1729 0.1807 -0.0092 -0.1399 106 N45 2py -0.0928 0.0122 -0.2406 -0.0124 -0.0299 -0.0427 0.1320 0.1497 0.0096 -0.1402 107 N45 2pz 0.0883 -0.0074 0.2361 0.0029 0.0161 0.0262 -0.1391 -0.1451 0.0080 0.1131 108 N45 2pz 0.1008 -0.0063 0.2736 -0.0006 0.0100 0.0365 -0.1702 -0.1777 0.0190 0.1247 109 N6 1s -0.0084 0.0012 -0.0762 0.0000 -0.0035 0.0054 -0.0149 -0.0180 -0.0090 0.0057 110 N6 2px -0.0465 0.0059 -0.3796 0.0007 -0.0194 0.0278 -0.0728 -0.0834 -0.0448 0.0275 111 N6 2px -0.0586 0.0046 -0.4276 0.0064 -0.0304 0.0347 -0.0595 -0.0648 -0.0423 0.0241 112 N6 2pz -0.0338 0.0042 -0.2710 0.0004 -0.0144 0.0191 -0.0495 -0.0574 -0.0314 0.0180 113 N6 2pz -0.0374 0.0053 -0.2996 -0.0015 -0.0015 0.0238 -0.0525 -0.0739 -0.0507 0.0242 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9805 1.9748 1.9725 1.9721 1.9705 1.9678 1.0239 1.0159 1 FE1 1s -0.0375 0.0059 0.0059 -0.0012 -0.0522 -0.0023 -0.0014 -0.0240 0.0016 -0.0008 2 FE1 1s -0.0700 0.0047 0.0107 -0.0021 -0.1067 -0.0039 -0.0029 -0.0467 0.0035 -0.0020 3 FE1 1s -0.0655 0.0352 0.0021 -0.0036 -0.0784 -0.0072 -0.0017 -0.0553 0.0038 -0.0012 4 FE1 1s -0.0704 -0.0305 0.0652 0.0080 0.0949 0.0349 0.0033 0.1723 -0.0148 -0.0043 5 FE1 1s 0.2091 0.0652 -0.0229 -0.0765 -0.1921 -0.1055 0.0140 -0.3634 0.0171 0.0486 6 FE1 1s -0.0220 -0.0447 0.0003 0.0009 0.0004 -0.0063 0.0012 0.0195 -0.0027 0.0067 7 FE1 2px -0.0614 0.0002 -0.0002 0.0012 -0.0006 -0.0086 0.0148 0.0010 -0.0006 0.0005 8 FE1 2px -0.4086 0.0011 -0.0009 0.0078 -0.0042 -0.0592 0.1021 0.0073 -0.0046 0.0039 9 FE1 2px -0.2263 0.0011 -0.0010 0.0032 -0.0022 -0.0200 0.0487 0.0019 0.0019 -0.0045 10 FE1 2px 0.0139 -0.0008 -0.0077 0.0303 0.0056 0.0338 -0.0626 -0.0033 0.0276 0.0091 11 FE1 2px 0.0845 -0.0013 -0.0052 0.0297 -0.0014 -0.0116 -0.0045 0.0034 -0.0188 0.0182 12 FE1 2pz -0.0286 0.0135 0.0003 0.0001 0.0165 0.0000 0.0005 0.0027 0.0004 -0.0002 13 FE1 2pz -0.1915 0.0913 0.0024 0.0009 0.1134 0.0002 0.0032 0.0189 0.0027 -0.0018 14 FE1 2pz -0.1256 0.0530 0.0021 0.0008 0.0613 0.0012 0.0012 0.0210 0.0001 0.0001 15 FE1 2pz 0.1697 0.0517 -0.0231 -0.0048 -0.0476 -0.0270 -0.0004 -0.1608 0.0039 0.0011 16 FE1 2pz 0.0645 -0.0018 0.0015 0.0119 0.0222 0.0208 -0.0049 0.0157 0.0012 -0.0175 17 FE1 3d0 0.0149 -0.0331 0.8026 0.0043 -0.0261 0.0087 0.0123 0.1915 0.0280 -0.0092 18 FE1 3d0 0.0020 -0.0233 0.3179 0.0017 -0.0095 0.0035 0.0058 0.0830 0.0060 0.0007 19 FE1 3d0 -0.1224 -0.1255 0.0515 0.0173 0.0195 0.0387 -0.0062 0.1433 0.0022 -0.0173 20 FE1 3d1+ 0.0077 0.0024 -0.0618 0.0160 0.0005 -0.0285 0.0520 -0.0142 0.5771 -0.2297 21 FE1 3d1+ 0.0162 0.0003 -0.0262 0.0071 -0.0003 -0.0254 0.0271 -0.0043 0.1858 -0.0717 22 FE1 3d1+ 0.0770 0.0128 0.0054 0.0024 -0.0030 -0.0169 0.0357 -0.0057 -0.0598 0.0351 23 FE1 3d2+ -0.0050 -0.0007 0.0046 0.0258 0.0012 -0.0021 -0.0507 -0.0024 0.2186 0.5847 24 FE1 3d2+ -0.0107 -0.0008 0.0034 0.0199 0.0001 -0.0042 -0.0299 -0.0007 0.0724 0.1774 25 FE1 3d2+ -0.0317 0.0099 0.0005 0.0136 0.0024 0.0475 -0.0179 -0.0124 0.0000 -0.0433 26 FE1 4f0 -0.0002 0.0007 -0.0011 0.0001 0.0007 0.0000 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0025 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0013 0.0000 -0.0002 -0.0003 28 FE1 4f2+ -0.0003 -0.0001 0.0000 -0.0009 -0.0001 0.0008 0.0021 0.0000 -0.0001 0.0004 29 FE1 4f3+ -0.0003 0.0004 -0.0003 0.0001 0.0009 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s 0.0234 0.0707 -0.0216 -0.0013 -0.0312 0.0021 -0.0020 0.0574 -0.0006 -0.0008 31 FE2 1s 0.0485 0.1367 -0.0460 -0.0016 -0.0665 0.0053 -0.0044 0.1211 -0.0010 -0.0018 32 FE2 1s 0.0282 0.1286 -0.0252 0.0014 -0.0414 0.0054 -0.0036 0.0970 -0.0027 -0.0008 33 FE2 1s 0.0201 -0.0255 0.0598 -0.0291 0.0605 -0.0444 0.0147 -0.3613 0.0142 0.0071 34 FE2 1s -0.1854 -0.0662 -0.0086 0.0846 0.1456 0.1098 -0.0206 0.4152 -0.0139 -0.0509 35 FE2 1s 0.0300 0.0084 -0.0020 -0.0017 0.0029 0.0074 -0.0001 -0.0225 0.0004 -0.0053 36 FE2 2px -0.0375 0.0016 0.0010 0.0266 0.0003 0.0117 -0.0012 -0.0018 0.0007 0.0007 37 FE2 2px -0.2503 0.0107 0.0070 0.1833 0.0020 0.0811 -0.0085 -0.0128 0.0049 0.0052 38 FE2 2px -0.1275 0.0059 0.0035 0.0792 0.0009 0.0392 -0.0017 -0.0041 -0.0046 -0.0065 39 FE2 2px 0.0310 0.0013 0.0000 -0.1367 -0.0045 -0.0754 0.0414 0.0063 -0.0229 0.0099 40 FE2 2px 0.0047 -0.0098 -0.0034 -0.0701 -0.0007 -0.0682 -0.0158 0.0027 0.0280 0.0338 41 FE2 2pz -0.0125 -0.0595 -0.0142 0.0007 -0.0123 0.0016 -0.0009 0.0129 0.0001 -0.0001 42 FE2 2pz -0.0832 -0.4000 -0.0965 0.0051 -0.0854 0.0109 -0.0059 0.0900 0.0007 -0.0004 43 FE2 2pz -0.0512 -0.2260 -0.0416 0.0024 -0.0327 0.0054 -0.0023 0.0462 -0.0012 0.0011 44 FE2 2pz 0.1068 0.2613 0.0303 -0.0045 0.0310 -0.0315 0.0049 -0.1975 0.0060 -0.0047 45 FE2 2pz 0.0166 0.1312 -0.0011 0.0055 0.0246 0.0240 -0.0005 0.0288 -0.0031 -0.0102 46 FE2 3d0 -0.0040 -0.0030 0.0283 0.0029 0.0411 0.0053 0.0003 0.0555 0.1883 -0.1292 47 FE2 3d0 0.0055 -0.0038 0.0113 0.0016 0.0236 0.0027 0.0010 0.0172 0.0505 -0.0348 48 FE2 3d0 0.1166 0.0816 0.0068 0.0019 -0.0155 -0.0518 -0.0032 -0.0382 0.0076 0.0182 49 FE2 3d1+ -0.0041 0.0029 -0.0001 -0.0782 -0.0003 -0.0146 -0.0031 0.0115 0.5745 0.2677 50 FE2 3d1+ -0.0029 0.0015 0.0013 -0.0336 -0.0004 0.0068 0.0023 0.0057 0.1281 0.0486 51 FE2 3d1+ 0.0179 0.0184 0.0065 0.0170 -0.0024 0.0453 0.0248 -0.0136 -0.0638 -0.0334 52 FE2 3d2+ -0.0025 0.0027 -0.0017 -0.0182 -0.0028 -0.0842 0.0073 0.0130 -0.2228 0.5716 53 FE2 3d2+ -0.0005 0.0035 0.0003 0.0027 -0.0010 -0.0465 0.0046 0.0074 -0.0622 0.1250 54 FE2 3d2+ -0.0453 -0.0207 0.0002 -0.0211 0.0023 -0.0184 0.0013 0.0193 0.0050 -0.0499 55 FE2 4f0 -0.0002 -0.0011 0.0007 0.0004 0.0003 0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ 0.0004 -0.0007 -0.0001 -0.0012 0.0000 -0.0001 -0.0016 0.0001 -0.0006 -0.0003 57 FE2 4f2+ 0.0004 -0.0003 0.0000 -0.0009 0.0000 -0.0028 -0.0007 0.0003 0.0002 -0.0010 58 FE2 4f3+ 0.0000 0.0007 0.0002 -0.0001 -0.0001 -0.0002 0.0000 -0.0020 0.0000 0.0000 59 H1 1s 0.0336 0.0196 0.0011 0.1030 -0.1294 0.0439 0.1516 0.0277 0.0018 0.0213 60 H1 1s 0.0472 -0.0288 -0.0021 0.0217 -0.0545 -0.0026 0.0607 0.0232 -0.0014 0.0433 61 H23 1s -0.0684 0.0418 0.0067 -0.0945 -0.2468 -0.0286 -0.1640 0.0777 0.0058 -0.0266 62 H23 1s -0.0257 -0.0512 0.0022 -0.0177 -0.1036 0.0103 -0.0676 0.0398 0.0039 -0.0451 63 O1 1s -0.0936 -0.0877 0.0095 -0.0023 0.0001 0.0248 0.0466 0.0035 0.0006 0.0503 64 O1 1s 0.1370 0.1015 -0.0348 -0.0037 0.0104 -0.0788 -0.0983 -0.0048 0.0067 -0.0768 65 O1 2px 0.0285 0.0024 -0.0125 0.2118 -0.2706 0.0927 0.3216 0.0583 0.0100 0.0577 66 O1 2px -0.0022 0.0144 0.0081 0.1868 -0.2145 0.0889 0.2696 0.0517 0.0051 0.0614 67 O1 2px -0.0442 0.0285 0.0277 0.0601 -0.0166 0.0400 0.0527 -0.0042 -0.0051 -0.0030 68 O1 2pz 0.0289 0.0168 -0.0463 0.2555 0.1081 0.2825 -0.2664 0.2508 0.0291 0.0288 69 O1 2pz 0.0295 0.0168 -0.0339 0.2107 0.0905 0.2396 -0.2154 0.1975 0.0264 0.0160 70 O1 2pz -0.1834 -0.1355 0.0041 0.0058 0.0665 0.0387 -0.0575 0.1908 0.0389 -0.0143 71 O1 3d0 -0.0018 -0.0013 -0.0013 -0.0068 0.0053 -0.0052 -0.0065 -0.0033 0.0002 -0.0006 72 O1 3d1+ -0.0021 -0.0015 0.0010 -0.0023 0.0012 -0.0015 -0.0020 -0.0012 0.0023 -0.0008 73 O1 3d2+ 0.0044 0.0032 0.0014 0.0070 -0.0078 0.0015 0.0096 0.0017 -0.0001 0.0022 74 O23 1s 0.2453 -0.1848 0.0066 -0.0007 0.0033 -0.0228 -0.0468 0.0118 0.0029 -0.0525 75 O23 1s -0.3174 0.2117 -0.0464 0.0085 0.0178 0.0723 0.0957 -0.0251 -0.0144 0.0826 76 O23 2px 0.0242 -0.0016 0.0062 -0.3108 0.2578 0.5827 0.3373 -0.1065 -0.0108 0.0985 77 O23 2px 0.0050 -0.0118 -0.0085 -0.2447 0.2051 0.4947 0.2859 -0.0893 -0.0092 0.0916 78 O23 2px -0.0951 -0.0210 -0.0121 -0.0058 0.0155 0.1752 0.0642 -0.0234 -0.0060 -0.0635 79 O23 2py 0.0262 -0.0057 0.0151 0.4050 0.4466 -0.2675 0.2091 -0.1259 0.0019 0.0212 80 O23 2py 0.0211 -0.0215 -0.0100 0.3385 0.3533 -0.2145 0.1729 -0.1149 -0.0086 0.0306 81 O23 2py 0.0453 -0.0273 -0.0361 0.0650 0.0246 -0.0472 0.0272 -0.0073 -0.0119 0.0376 82 O23 2pz -0.0114 0.0297 -0.1101 -0.2038 0.1789 -0.1977 0.2538 0.6491 -0.0493 -0.0124 83 O23 2pz -0.0146 0.0295 -0.0800 -0.1738 0.1523 -0.1681 0.2078 0.5220 -0.0411 -0.0029 84 O23 2pz -0.2614 -0.2286 0.0089 0.0770 0.1301 0.0877 0.0420 0.3768 -0.0553 -0.0241 85 O23 3d2- -0.0087 0.0060 0.0029 -0.0052 -0.0123 -0.0026 -0.0100 0.0042 0.0002 -0.0031 86 O23 3d1- 0.0024 0.0022 -0.0021 -0.0031 -0.0020 0.0008 -0.0016 0.0021 0.0031 -0.0003 87 O23 3d0 0.0033 -0.0026 -0.0021 0.0062 0.0100 0.0037 0.0068 -0.0088 -0.0008 0.0010 88 O23 3d1+ 0.0015 0.0018 -0.0013 0.0014 -0.0009 -0.0036 -0.0018 0.0022 -0.0003 -0.0013 89 O23 3d2+ 0.0047 -0.0035 -0.0015 0.0028 0.0076 -0.0015 0.0028 -0.0022 -0.0014 -0.0002 90 N12 1s 0.0754 -0.0251 -0.0039 0.0019 -0.0079 -0.0073 0.0035 -0.0115 -0.0037 0.0043 91 N12 2px -0.1838 0.0582 0.0037 -0.0007 0.0208 0.0193 -0.0118 0.0268 0.0172 -0.0125 92 N12 2px -0.2346 0.0364 0.0159 -0.0085 0.0252 0.0191 0.0002 0.0466 0.0328 -0.0391 93 N12 2py -0.3231 0.1009 0.0081 -0.0082 0.0357 0.0308 -0.0124 0.0481 0.0153 -0.0296 94 N12 2py -0.3197 0.0692 0.0266 0.0041 0.0422 0.0453 -0.0212 0.0662 0.0302 -0.0522 95 N12 2pz -0.2616 0.0803 0.0255 -0.0043 0.0254 0.0225 -0.0109 0.0405 0.0179 -0.0211 96 N12 2pz -0.3100 0.1140 -0.0022 -0.0066 0.0499 0.0286 -0.0145 0.0573 0.0327 -0.0379 97 N3 1s -0.0041 -0.0132 -0.0014 -0.0028 -0.0036 0.0074 -0.0037 -0.0071 0.0046 -0.0060 98 N3 2px -0.0102 -0.0355 0.0059 -0.0075 -0.0104 0.0204 -0.0092 -0.0166 0.0081 -0.0159 99 N3 2px -0.0392 -0.0092 -0.0061 -0.0093 -0.0127 0.0207 -0.0092 -0.0310 0.0264 -0.0384 100 N3 2pz 0.0296 0.0665 0.0065 0.0143 0.0194 -0.0388 0.0189 0.0380 -0.0295 0.0419 101 N3 2pz 0.0341 0.0920 -0.0033 0.0193 0.0310 -0.0523 0.0260 0.0480 -0.0542 0.0719 102 N45 1s -0.0111 -0.0847 -0.0034 -0.0154 0.0029 -0.0152 -0.0016 0.0147 0.0064 0.0095 103 N45 2px 0.0281 0.2100 0.0100 0.0373 -0.0058 0.0314 0.0062 -0.0376 -0.0220 -0.0255 104 N45 2px 0.0350 0.1901 0.0152 0.0917 -0.0058 0.0846 0.0037 -0.0479 -0.0420 -0.0444 105 N45 2py 0.0476 0.3631 0.0176 0.0742 -0.0097 0.0702 0.0046 -0.0673 -0.0301 -0.0503 106 N45 2py 0.0473 0.2857 0.0174 0.0565 -0.0085 0.0346 0.0080 -0.0571 -0.0292 -0.0559 107 N45 2pz -0.0378 -0.2918 -0.0141 -0.0640 0.0070 -0.0542 -0.0033 0.0469 0.0262 0.0411 108 N45 2pz -0.0441 -0.3572 -0.0186 -0.0444 0.0136 -0.0808 -0.0189 0.1369 0.0440 0.0581 109 N6 1s -0.0137 -0.0394 0.0007 0.0189 0.0019 0.0185 0.0011 0.0074 -0.0076 -0.0090 110 N6 2px -0.0725 -0.1947 0.0022 0.0991 0.0080 0.0943 0.0038 0.0383 -0.0410 -0.0533 111 N6 2px -0.0855 -0.1618 0.0021 0.1161 0.0086 0.1103 0.0061 0.0418 -0.0575 -0.0786 112 N6 2pz -0.0510 -0.1343 0.0019 0.0742 0.0052 0.0655 0.0011 0.0226 -0.0316 -0.0371 113 N6 2pz -0.0470 -0.1571 0.0015 0.0786 0.0067 0.0747 0.0075 0.0553 -0.0441 -0.0491 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 0.9883 0.9803 0.0255 0.0216 0.0212 0.0192 0.0180 0.0172 0.0128 1 FE1 1s -0.0020 0.0002 -0.0007 0.0153 -0.1112 -0.0274 0.0014 -0.0022 0.0443 0.0588 2 FE1 1s -0.0032 0.0010 -0.0023 0.0406 -0.2957 -0.0736 0.0026 -0.0044 0.1078 0.1834 3 FE1 1s -0.0106 -0.0022 0.0021 0.0194 -0.0932 -0.0208 0.0057 -0.0066 0.0787 -0.0379 4 FE1 1s 0.0361 0.0066 -0.0135 -0.1329 0.6574 0.1893 -0.0245 0.0191 -0.4359 -0.2636 5 FE1 1s 0.0280 0.0060 0.0389 0.9568 -0.9741 -0.3076 0.0031 0.0605 0.5392 -0.2710 6 FE1 1s 0.0066 -0.0034 0.0035 0.0062 -0.0298 -0.0137 -0.0028 0.0092 0.0078 -0.0111 7 FE1 2px 0.0002 -0.0012 0.0012 -0.0004 0.0018 -0.0082 -0.0078 0.0171 0.0023 -0.0012 8 FE1 2px 0.0017 -0.0087 0.0088 -0.0031 0.0148 -0.0662 -0.0642 0.1405 0.0197 -0.0103 9 FE1 2px 0.0009 0.0015 -0.0016 0.0024 -0.0039 0.0222 0.0024 -0.0326 -0.0076 0.0056 10 FE1 2px -0.0041 0.0391 -0.0018 -0.0098 -0.0013 0.0148 0.1903 -0.3701 -0.0450 0.0225 11 FE1 2px -0.0033 -0.0329 0.0142 -0.0120 0.0137 -0.0582 -0.0130 0.0116 0.0081 -0.0056 12 FE1 2pz -0.0003 0.0002 -0.0002 0.0052 0.0125 0.0024 0.0002 0.0004 -0.0058 -0.0083 13 FE1 2pz -0.0019 0.0013 -0.0015 0.0415 0.1027 0.0204 0.0015 0.0033 -0.0478 -0.0710 14 FE1 2pz 0.0016 0.0008 -0.0006 -0.0173 0.0041 0.0024 -0.0013 -0.0002 0.0024 0.0370 15 FE1 2pz -0.0425 -0.0117 0.0196 0.0946 -0.2083 -0.0772 0.0147 -0.0121 0.1989 0.0266 16 FE1 2pz -0.0194 0.0035 -0.0076 -0.1557 0.1642 0.0497 0.0035 -0.0166 -0.1024 0.0988 17 FE1 3d0 0.0650 0.0323 -0.0580 -0.1584 -0.0478 0.0164 0.0313 -0.0454 0.4179 -0.4037 18 FE1 3d0 0.0343 0.0110 -0.0209 0.1225 0.0465 -0.0146 -0.0429 0.0587 -0.5632 0.6437 19 FE1 3d0 0.0128 0.0148 -0.0232 -0.1721 0.1223 0.0547 -0.0061 -0.0134 -0.2365 0.1561 20 FE1 3d1+ -0.0005 0.2317 -0.5788 0.0072 -0.0058 0.0612 -0.0500 -0.0178 -0.0288 0.0317 21 FE1 3d1+ 0.0006 0.0670 -0.1835 -0.0099 -0.0003 -0.0255 0.0712 0.0046 0.0381 -0.0532 22 FE1 3d1+ 0.0016 -0.0896 0.0247 0.0245 -0.0046 0.0067 -0.1091 0.1815 0.0213 -0.0110 23 FE1 3d2+ -0.0006 -0.5860 -0.2203 0.0030 -0.0170 0.0814 -0.0169 0.0279 0.0037 -0.0041 24 FE1 3d2+ -0.0003 -0.1707 -0.0676 -0.0031 0.0128 -0.0602 -0.0096 -0.0070 -0.0044 0.0099 25 FE1 3d2+ -0.0013 0.0011 -0.0377 0.0168 -0.0057 0.0289 0.0380 -0.0573 0.0064 -0.0298 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0072 -0.0073 -0.0011 -0.0005 0.0002 0.0024 0.0063 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 -0.0004 0.0025 -0.0025 0.0060 0.0006 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0001 -0.0010 0.0049 -0.0001 -0.0016 -0.0003 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 0.0000 0.0001 -0.0001 0.0001 -0.0009 -0.0019 30 FE2 1s 0.0018 -0.0008 -0.0007 -0.1395 -0.0134 0.0059 -0.0024 -0.0005 0.0025 0.0716 31 FE2 1s 0.0032 -0.0019 -0.0011 -0.3756 -0.0346 0.0174 -0.0063 -0.0022 0.0115 0.2005 32 FE2 1s 0.0072 -0.0005 -0.0031 -0.1224 -0.0118 0.0015 -0.0034 0.0035 -0.0240 0.0592 33 FE2 1s -0.0482 -0.0047 0.0233 1.2967 0.0131 -0.0837 0.0296 -0.0084 0.1739 -0.8133 34 FE2 1s -0.0279 -0.0021 -0.0427 -1.2472 0.8936 0.2927 -0.0032 -0.0610 -0.5211 0.5501 35 FE2 1s -0.0052 0.0010 -0.0027 0.0011 0.0228 0.0174 0.0016 -0.0099 0.0027 -0.0068 36 FE2 2px 0.0001 0.0013 0.0014 -0.0008 0.0038 -0.0169 0.0059 -0.0206 -0.0019 -0.0002 37 FE2 2px 0.0009 0.0092 0.0101 -0.0062 0.0302 -0.1357 0.0476 -0.1683 -0.0153 -0.0015 38 FE2 2px -0.0005 -0.0041 -0.0039 0.0006 -0.0079 0.0389 -0.0178 0.0454 0.0039 0.0012 39 FE2 2px 0.0029 -0.0424 -0.0088 0.0290 -0.0806 0.3279 -0.1177 0.5142 0.0484 0.0039 40 FE2 2px -0.0026 0.0447 0.0250 -0.0028 0.0086 -0.0404 0.0205 -0.0015 -0.0036 0.0043 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0103 -0.0113 -0.0015 0.0006 -0.0016 0.0148 -0.0130 42 FE2 2pz -0.0040 -0.0008 0.0015 -0.0838 -0.0913 -0.0124 0.0048 -0.0126 0.1196 -0.1070 43 FE2 2pz 0.0057 0.0007 -0.0012 -0.0127 0.0238 0.0051 -0.0039 0.0067 -0.0618 0.0845 44 FE2 2pz -0.0476 -0.0107 0.0153 0.3822 0.1709 -0.0160 0.0100 0.0135 -0.0735 -0.0272 45 FE2 2pz -0.0091 -0.0023 -0.0075 -0.1714 0.1772 0.0781 -0.0004 -0.0250 -0.0640 0.0441 46 FE2 3d0 -0.8412 -0.1269 0.1842 0.0302 -0.1003 -0.0174 0.0068 -0.0084 0.1285 -0.0361 47 FE2 3d0 -0.2107 -0.0337 0.0481 -0.0109 0.0701 0.0130 -0.0035 0.0035 -0.0845 -0.0178 48 FE2 3d0 -0.0048 0.0059 0.0263 0.0959 0.0512 -0.0869 0.0023 0.0351 -0.0561 0.0073 49 FE2 3d1+ 0.1761 0.2625 0.5697 -0.0064 0.0174 -0.0751 0.0191 -0.0017 0.0025 -0.0006 50 FE2 3d1+ 0.0388 0.0422 0.1212 0.0057 -0.0162 0.0642 -0.0262 0.0086 -0.0006 0.0001 51 FE2 3d1+ -0.0059 -0.0857 -0.0374 0.0379 -0.0516 0.1727 -0.0531 0.1638 0.0232 -0.0122 52 FE2 3d2+ -0.2747 0.5693 -0.2168 0.0056 -0.0174 0.0679 0.0189 -0.1096 -0.0142 0.0023 53 FE2 3d2+ -0.0606 0.1166 -0.0556 -0.0047 0.0167 -0.0664 -0.0182 0.1073 0.0142 -0.0030 54 FE2 3d2+ 0.0093 -0.0101 -0.0270 -0.0251 0.0122 0.0037 -0.0187 0.1681 0.0071 0.0115 55 FE2 4f0 0.0009 0.0001 -0.0004 -0.0004 0.0048 0.0012 -0.0006 0.0009 -0.0073 0.0071 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 0.0000 0.0009 0.0016 -0.0045 -0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0001 -0.0004 0.0010 -0.0046 0.0002 0.0026 0.0005 -0.0002 58 FE2 4f3+ -0.0002 -0.0001 0.0001 0.0015 -0.0025 -0.0005 0.0000 0.0001 0.0010 -0.0021 59 H1 1s -0.0067 -0.0001 0.0261 -0.0047 -0.0604 -0.0470 -0.3244 -0.1028 -0.2064 -0.1252 60 H1 1s -0.0029 -0.0004 0.0362 -0.1026 -0.1262 -0.1058 -0.3945 -0.1287 -0.1460 -0.0705 61 H23 1s -0.0187 -0.0041 -0.0214 -0.0201 -0.1493 -0.0129 0.2811 0.1550 -0.4486 -0.2505 62 H23 1s -0.0020 -0.0002 -0.0352 -0.1882 -0.3338 0.0089 0.3551 0.1664 -0.3292 -0.1382 63 O1 1s -0.0040 -0.0022 0.0370 0.1295 0.0931 0.1227 -0.2119 -0.0520 -0.2095 -0.3226 64 O1 1s 0.0107 0.0142 -0.0482 -0.0580 0.0137 -0.0659 0.1626 0.0038 0.0940 -0.0690 65 O1 2px -0.0140 0.0050 0.0571 0.2273 0.3330 0.2936 0.6199 0.2116 0.1672 0.1599 66 O1 2px -0.0159 -0.0011 0.0605 0.0238 -0.0201 -0.0573 -0.1262 -0.0236 -0.0726 -0.0547 67 O1 2px -0.0001 -0.0053 0.0027 0.0786 0.0300 -0.0152 -0.0131 -0.0104 -0.0629 -0.0176 68 O1 2pz 0.0288 0.1189 0.0023 0.3618 -0.2725 0.0346 -0.2539 0.6228 0.1231 0.0475 69 O1 2pz 0.0233 0.1063 -0.0038 -0.0867 0.1205 0.0086 0.1492 -0.3357 -0.0716 -0.0393 70 O1 2pz 0.0121 0.0701 -0.0178 -0.3626 0.2761 0.0824 0.1021 -0.1422 -0.1902 0.1070 71 O1 3d0 0.0002 -0.0009 -0.0023 -0.0050 -0.0110 -0.0043 0.0233 0.0197 0.0435 -0.0230 72 O1 3d1+ 0.0004 0.0035 -0.0007 0.0098 0.0007 0.0015 0.0052 -0.0055 -0.0081 0.0093 73 O1 3d2+ -0.0005 -0.0003 0.0026 0.0149 0.0143 -0.0018 -0.0433 -0.0091 -0.0572 -0.0140 74 O23 1s -0.0091 0.0015 -0.0346 0.2413 0.2493 -0.0642 0.1920 0.0937 -0.4401 -0.6808 75 O23 1s 0.0173 -0.0126 0.0431 -0.0874 -0.0105 0.0742 -0.1362 -0.0324 0.1977 -0.1267 76 O23 2px -0.0167 0.0102 -0.0756 -0.2840 -0.2010 -0.9162 0.4250 0.4026 -0.1751 -0.1424 77 O23 2px -0.0102 0.0014 -0.0695 0.0036 -0.0884 0.5489 -0.1702 -0.2146 0.0545 0.0511 78 O23 2px 0.0096 -0.0142 -0.0662 -0.0262 -0.1084 0.2965 -0.0711 -0.0888 0.0558 0.0138 79 O23 2py 0.0516 0.0084 0.0983 -0.3557 -0.8484 0.5867 0.3981 0.0599 -0.3920 -0.2362 80 O23 2py 0.0522 0.0014 0.0975 -0.0452 0.1291 -0.3439 -0.0291 0.0801 0.1532 0.0987 81 O23 2py 0.0073 -0.0075 0.0379 -0.1215 -0.0220 -0.1603 0.0266 0.0234 0.1052 0.0486 82 O23 2pz 0.0857 -0.1007 -0.0336 0.7163 -0.4843 -0.2754 0.2673 -0.6168 0.0408 0.1331 83 O23 2pz 0.0710 -0.0915 -0.0243 -0.1832 0.2356 0.1111 -0.1564 0.3327 -0.0405 -0.0806 84 O23 2pz 0.0126 -0.0652 -0.0416 -0.6825 0.5494 0.2098 -0.1135 0.0904 -0.3072 0.1479 85 O23 3d2- -0.0010 0.0001 -0.0008 0.0259 0.0206 0.0124 0.0362 0.0237 -0.1035 -0.0254 86 O23 3d1- -0.0008 0.0021 -0.0008 -0.0162 -0.0062 0.0125 0.0020 -0.0006 0.0132 -0.0194 87 O23 3d0 0.0008 0.0011 0.0023 -0.0073 -0.0239 -0.0007 -0.0162 -0.0305 0.0827 -0.0424 88 O23 3d1+ -0.0004 0.0026 0.0009 -0.0122 0.0027 -0.0126 0.0094 -0.0141 0.0053 -0.0081 89 O23 3d2+ 0.0011 0.0004 0.0030 -0.0136 -0.0161 0.0173 -0.0071 -0.0061 0.0577 0.0195 90 N12 1s -0.0023 -0.0076 0.0052 0.0122 -0.0309 -0.0186 -0.0012 0.0127 0.0177 0.0239 91 N12 2px 0.0049 0.0204 -0.0206 -0.0282 0.0720 0.0357 0.0155 -0.0429 -0.0326 -0.0623 92 N12 2px 0.0045 0.0613 -0.0277 -0.0481 0.0698 0.0300 0.0065 -0.0203 -0.0519 0.0080 93 N12 2py 0.0087 0.0406 -0.0228 -0.0480 0.1232 0.0725 0.0071 -0.0439 -0.0569 -0.1040 94 N12 2py 0.0073 0.0510 -0.0505 -0.0615 0.1110 0.0563 0.0443 -0.0539 -0.0828 -0.0001 95 N12 2pz 0.0085 0.0301 -0.0240 -0.0263 0.0954 0.0452 0.0047 -0.0298 -0.0893 -0.0306 96 N12 2pz 0.0119 0.0570 -0.0331 -0.0604 0.1275 0.0639 0.0422 -0.0650 -0.0265 -0.0644 97 N3 1s -0.0019 0.0081 -0.0048 0.0068 -0.0190 0.0068 0.0025 -0.0150 0.0038 0.0183 98 N3 2px -0.0040 0.0211 -0.0094 0.0178 -0.0435 0.0164 0.0033 -0.0339 -0.0090 0.0614 99 N3 2px -0.0033 0.0447 -0.0284 0.0343 -0.0524 0.0048 0.0319 -0.0381 0.0304 -0.0082 100 N3 2pz 0.0095 -0.0514 0.0310 -0.0294 0.0933 -0.0293 -0.0207 0.0750 -0.0275 -0.0762 101 N3 2pz 0.0112 -0.0921 0.0496 -0.0385 0.0986 -0.0291 -0.0586 0.0962 0.0060 -0.0453 102 N45 1s 0.0034 0.0111 0.0069 -0.0510 0.0174 -0.0116 0.0054 -0.0119 -0.0190 0.0620 103 N45 2px -0.0079 -0.0305 -0.0220 0.1152 -0.0314 0.0233 -0.0167 0.0515 0.0379 -0.1227 104 N45 2px -0.0073 -0.0657 -0.0299 0.1023 -0.0326 0.0268 0.0029 -0.0433 0.0134 -0.0429 105 N45 2py -0.0102 -0.0546 -0.0326 0.2007 -0.0564 0.0437 -0.0146 0.0376 0.0602 -0.2135 106 N45 2py -0.0096 -0.0528 -0.0364 0.1434 -0.0285 -0.0051 -0.0133 0.0975 0.0317 -0.0656 107 N45 2pz 0.0163 0.0445 0.0272 -0.1482 0.0362 -0.0255 0.0121 -0.0385 -0.0420 0.1729 108 N45 2pz 0.0081 0.0701 0.0457 -0.2708 0.1294 -0.0992 0.0186 -0.0338 -0.1089 0.1317 109 N6 1s 0.0014 -0.0106 -0.0083 -0.0237 0.0025 0.0205 -0.0084 0.0157 -0.0072 0.0307 110 N6 2px 0.0054 -0.0595 -0.0445 -0.1077 0.0064 0.0872 -0.0332 0.0694 -0.0256 0.1211 111 N6 2px 0.0077 -0.0823 -0.0644 -0.0929 0.0095 0.0649 -0.0154 0.0557 -0.0127 0.0435 112 N6 2pz 0.0065 -0.0403 -0.0333 -0.0689 0.0033 0.0494 -0.0197 0.0462 -0.0139 0.0859 113 N6 2pz 0.0034 -0.0618 -0.0390 -0.1071 0.0259 0.0768 -0.0223 0.0598 -0.0399 0.0589 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0056 0.0048 0.0041 1 FE1 1s -0.0426 0.0507 -0.0899 0.0011 0.0002 -0.0049 0.1009 -0.1095 0.0008 0.0703 2 FE1 1s -0.1357 0.1607 -0.2785 0.0027 -0.0007 -0.0174 0.3461 -0.3777 0.0072 0.2795 3 FE1 1s 0.0215 -0.0214 0.0134 0.0022 0.0050 0.0075 -0.1012 0.1197 -0.0196 -0.2127 4 FE1 1s 0.4359 -0.5765 0.7810 0.0290 -0.0024 0.0234 -1.0584 1.1293 0.0737 -0.3010 5 FE1 1s 0.1384 -0.1563 -1.4850 -0.1028 -0.4480 -0.0515 -1.4728 1.1959 0.2098 1.3556 6 FE1 1s 0.0544 -0.0645 -0.0747 -0.0017 -0.0227 -0.0088 -0.1542 0.1429 0.0200 0.1009 7 FE1 2px -0.0278 -0.0215 0.0002 -0.0060 -0.0337 0.0305 0.0037 -0.0011 0.0468 -0.0082 8 FE1 2px -0.2462 -0.1905 0.0021 -0.0541 -0.3153 0.2854 0.0323 -0.0129 0.4527 -0.0833 9 FE1 2px 0.1443 0.1088 0.0027 0.0446 0.2422 -0.2384 -0.0338 0.0056 -0.4311 0.0856 10 FE1 2px 0.2990 0.2247 -0.0285 -0.0483 0.6492 -0.3584 -0.0957 -0.0463 -0.5847 0.1676 11 FE1 2px 0.0462 0.0280 -0.0141 -0.1015 -0.0600 -0.1692 -0.0892 -0.0892 -0.1284 -0.0700 12 FE1 2pz -0.0235 0.0293 -0.0477 0.0006 -0.0043 -0.0036 -0.0271 0.0233 0.0038 0.0363 13 FE1 2pz -0.2073 0.2584 -0.4269 0.0053 -0.0405 -0.0337 -0.2557 0.2194 0.0378 0.3756 14 FE1 2pz 0.1429 -0.1806 0.3178 -0.0054 0.0325 0.0277 0.2273 -0.1983 -0.0268 -0.3274 15 FE1 2pz 0.1363 -0.1168 0.4941 0.0007 0.1379 0.0529 0.8737 -0.8132 -0.1597 -0.7708 16 FE1 2pz -0.1439 0.1852 0.3319 0.0025 0.0892 0.0110 0.4172 -0.3612 -0.0612 -0.3707 17 FE1 3d0 -0.0963 0.1487 0.0058 -0.0257 -0.0061 -0.0170 0.0308 -0.0345 -0.0268 -0.2219 18 FE1 3d0 0.1945 -0.2941 0.0219 0.0402 0.0031 0.0250 -0.0976 0.1034 0.0863 0.6767 19 FE1 3d0 -0.0485 0.0296 -0.0638 0.0687 0.1144 0.0164 -0.1372 0.2352 -0.0181 0.1662 20 FE1 3d1+ 0.0968 0.0278 -0.0047 -0.3588 -0.2847 -0.2831 0.0061 -0.0211 0.1404 -0.0242 21 FE1 3d1+ -0.1452 -0.0328 0.0109 0.6388 0.5907 0.5826 0.0768 0.1294 -0.2571 0.0768 22 FE1 3d1+ -0.0359 -0.0716 0.0552 0.0578 -0.3385 0.0322 -0.0532 -0.0492 0.1162 -0.0733 23 FE1 3d2+ -0.1420 -0.1052 -0.0173 -0.1880 0.3108 -0.0933 0.2214 0.2438 0.0762 -0.0155 24 FE1 3d2+ 0.1911 0.1348 0.0240 0.2567 -0.5972 0.0996 -0.4675 -0.5142 -0.1462 0.0090 25 FE1 3d2+ 0.0570 0.0336 0.0267 0.1176 -0.0395 -0.0067 -0.0878 -0.0626 -0.0530 -0.0600 26 FE1 4f0 0.0162 -0.0220 0.0341 -0.0021 0.0013 -0.0004 0.0078 -0.0063 0.0123 0.0876 27 FE1 4f1+ -0.0013 0.0031 -0.0054 -0.0130 -0.0052 0.0209 0.0047 0.0082 -0.0224 0.0136 28 FE1 4f2+ -0.0034 -0.0040 0.0013 0.0025 0.0020 0.0035 -0.0087 -0.0085 0.0035 -0.0059 29 FE1 4f3+ 0.0026 -0.0032 0.0007 0.0006 0.0004 -0.0005 0.0039 -0.0047 0.0017 0.0172 30 FE2 1s -0.0534 0.0653 0.0467 -0.0063 -0.0083 0.0028 -0.0912 0.0874 0.0013 0.0254 31 FE2 1s -0.1774 0.2185 0.1424 -0.0217 -0.0280 0.0100 -0.3139 0.2998 0.0020 0.0823 32 FE2 1s 0.0498 -0.0659 0.0093 0.0071 0.0067 -0.0047 0.0904 -0.0827 0.0099 0.0035 33 FE2 1s 0.5402 -0.6470 -0.4833 0.0424 0.0574 -0.0133 0.9800 -0.9737 -0.0438 -0.4817 34 FE2 1s -0.5751 0.7113 1.4173 0.0609 0.4124 0.0519 1.4628 -1.2393 -0.2132 -0.9926 35 FE2 1s -0.0034 -0.0037 0.0854 0.0075 0.0214 0.0072 0.1530 -0.1383 -0.0186 -0.1175 36 FE2 2px -0.0226 -0.0197 -0.0004 -0.0265 0.0148 -0.0063 -0.0308 -0.0290 -0.0250 0.0027 37 FE2 2px -0.1960 -0.1713 -0.0034 -0.2388 0.1359 -0.0576 -0.2866 -0.2695 -0.2331 0.0263 38 FE2 2px 0.1205 0.1060 0.0017 0.1792 -0.1023 0.0450 0.2474 0.2321 0.2277 -0.0261 39 FE2 2px 0.2810 0.2621 0.0349 0.4333 -0.4103 0.1599 0.4013 0.3726 0.3532 -0.0597 40 FE2 2px 0.0847 0.0602 -0.0185 -0.0431 -0.0077 0.1918 0.0956 0.0888 0.1465 -0.0114 41 FE2 2pz 0.0256 -0.0336 -0.0276 0.0031 -0.0025 -0.0013 -0.0233 0.0240 0.0042 0.0243 42 FE2 2pz 0.2209 -0.2907 -0.2409 0.0277 -0.0233 -0.0117 -0.2143 0.2206 0.0403 0.2394 43 FE2 2pz -0.1363 0.1789 0.1694 -0.0207 0.0165 0.0102 0.1787 -0.1859 -0.0317 -0.2086 44 FE2 2pz -0.3624 0.5212 0.4478 -0.0482 0.0986 0.0124 0.8994 -0.8818 -0.1412 -0.6573 45 FE2 2pz -0.0482 0.0453 0.3756 0.0226 0.1027 0.0230 0.4273 -0.3782 -0.0602 -0.3176 46 FE2 3d0 -0.0234 0.0438 0.2666 -0.0260 0.0024 -0.0157 0.0059 -0.0181 0.0505 0.3259 47 FE2 3d0 0.0160 -0.0390 -0.4203 0.0464 -0.0013 0.0257 0.0270 -0.0003 -0.1141 -0.7832 48 FE2 3d0 0.0189 0.0538 -0.1431 -0.0745 0.0060 0.0127 0.2984 -0.3443 -0.0448 -0.1659 49 FE2 3d1+ -0.0923 -0.0588 0.0315 0.2742 -0.0333 -0.3645 0.0466 0.0408 0.1240 0.0000 50 FE2 3d1+ 0.1619 0.1047 -0.0582 -0.5473 0.1003 0.7960 -0.1277 -0.1161 -0.1714 -0.0139 51 FE2 3d1+ 0.0179 0.0018 0.0319 0.0891 -0.2878 0.0380 0.0709 0.0869 -0.0063 -0.0686 52 FE2 3d2+ -0.1114 -0.0843 0.0056 0.0667 -0.2241 -0.0056 0.1552 0.1467 -0.2835 0.0044 53 FE2 3d2+ 0.1777 0.1296 -0.0141 -0.1699 0.4102 0.1053 -0.3248 -0.3064 0.6096 -0.0202 54 FE2 3d2+ 0.0790 0.0850 -0.0187 0.1206 0.1361 -0.0667 0.0396 0.0104 0.0786 0.0311 55 FE2 4f0 0.0024 -0.0035 -0.0057 0.0017 -0.0002 0.0002 -0.0118 0.0117 0.0060 0.0422 56 FE2 4f1+ 0.0043 0.0051 0.0006 -0.0122 -0.0051 -0.0042 0.0123 0.0095 0.0114 0.0015 57 FE2 4f2+ 0.0072 0.0051 -0.0010 -0.0006 0.0034 0.0044 0.0071 0.0080 0.0017 0.0018 58 FE2 4f3+ -0.0003 0.0015 0.0057 -0.0004 -0.0005 0.0004 -0.0001 0.0015 -0.0007 -0.0144 59 H1 1s 0.0418 0.1117 -0.0356 -0.0495 -0.0051 0.0222 0.0880 0.0636 -0.0388 -0.0622 60 H1 1s 0.0390 0.0839 0.0031 -0.0234 -0.0259 0.0054 0.0595 0.0400 0.0044 0.0426 61 H23 1s -0.1432 0.0331 -0.0572 0.0578 0.0164 -0.0277 -0.0501 -0.1034 0.0164 -0.2040 62 H23 1s -0.1197 0.0296 0.0187 0.0179 0.0265 -0.0020 -0.0389 -0.0569 -0.0056 0.1039 63 O1 1s 0.4012 0.5436 0.0842 -0.0494 0.0263 0.0114 -0.0102 -0.0131 0.0349 0.2407 64 O1 1s 0.0793 0.1355 0.0814 0.0330 0.0735 0.0252 0.0373 0.0153 0.0537 0.2460 65 O1 2px 0.1430 0.1535 -0.0321 -0.1502 -0.0733 0.0126 -0.0131 0.0023 -0.0093 0.0059 66 O1 2px -0.0610 -0.1576 0.0105 0.0038 -0.0070 0.0033 -0.1587 -0.1458 0.0627 -0.0204 67 O1 2px -0.1258 -0.1884 0.0056 0.0333 0.0370 -0.0045 -0.0558 -0.0649 0.0090 -0.0331 68 O1 2pz -0.1087 0.0135 0.1160 -0.0734 0.1430 0.0161 -0.1968 0.0483 -0.2320 -0.1499 69 O1 2pz 0.1145 -0.0114 -0.1504 0.0891 -0.0441 0.2175 0.4231 -0.0890 0.4333 0.2314 70 O1 2pz 0.0237 0.1118 0.0916 0.1631 0.0864 0.3160 0.5977 0.0024 0.4725 0.0171 71 O1 3d0 0.0644 0.0146 0.0612 0.1100 0.0382 -0.0219 -0.0807 -0.0955 0.0809 0.0455 72 O1 3d1+ 0.0184 0.0136 0.0058 0.0168 0.0334 0.2335 0.3173 -0.1093 0.2887 -0.0254 73 O1 3d2+ 0.0351 0.0578 -0.0423 -0.0765 -0.0291 0.0302 0.0439 0.0296 -0.0279 -0.1313 74 O23 1s -0.6929 -0.1113 0.2415 -0.0159 -0.0268 -0.0530 0.0055 -0.0032 0.0201 0.4040 75 O23 1s -0.1456 -0.0056 0.1736 -0.0770 -0.0474 -0.0555 0.0071 -0.0513 -0.0119 0.4043 76 O23 2px 0.3540 0.2206 0.0082 -0.1258 -0.0443 -0.0282 0.1981 0.1865 -0.1350 0.0286 77 O23 2px -0.3968 -0.2223 0.0120 0.1676 -0.0067 0.0701 -0.4146 -0.4539 0.2690 -0.0748 78 O23 2px -0.3753 -0.1819 0.0576 0.2372 0.0666 0.0146 -0.2634 -0.2318 0.1353 0.1306 79 O23 2py 0.0663 -0.0666 0.0290 -0.1030 -0.0550 0.0263 -0.0886 -0.1411 0.0740 0.0332 80 O23 2py -0.0153 0.1691 -0.0246 -0.0969 -0.0085 -0.0415 0.0760 0.0681 -0.1008 -0.1015 81 O23 2py -0.1006 0.0813 0.0256 -0.1019 -0.0623 -0.0151 0.0322 0.0641 -0.0486 0.1167 82 O23 2pz -0.0336 0.1830 0.2545 0.0369 -0.1579 0.0054 -0.1416 0.3000 0.1775 -0.3464 83 O23 2pz 0.0464 -0.2113 -0.3100 -0.0269 0.1040 -0.2450 0.3252 -0.6612 -0.3716 0.5679 84 O23 2pz -0.1245 -0.0669 0.2455 -0.0051 0.2109 -0.3167 0.3279 -0.7484 -0.5039 -0.0211 85 O23 3d2- -0.0283 0.0317 -0.0676 -0.0055 0.0235 -0.0406 0.1008 0.0859 -0.1241 -0.3369 86 O23 3d1- 0.0024 0.0220 -0.0139 0.0733 -0.1373 0.3264 -0.2616 0.4663 0.1445 -0.0538 87 O23 3d0 -0.0011 -0.0849 0.1098 -0.1337 -0.0437 0.0095 0.1071 0.0748 -0.0516 0.1625 88 O23 3d1+ 0.0101 0.0132 -0.0158 -0.1017 0.2158 -0.1110 -0.1864 0.2481 0.3669 -0.0926 89 O23 3d2+ 0.1088 0.0497 0.0257 -0.1922 -0.0489 -0.0158 0.2228 0.2364 -0.1980 0.1679 90 N12 1s -0.0731 0.0551 -0.1070 -0.0050 -0.0274 0.0224 0.0213 0.0002 0.0140 0.0458 91 N12 2px 0.1388 -0.0792 0.2005 0.0544 0.0809 -0.0061 -0.0502 0.0062 -0.0511 -0.0890 92 N12 2px -0.0788 -0.0801 0.0308 0.0170 0.2219 0.1017 0.1201 0.0783 -0.0714 0.0291 93 N12 2py 0.2063 -0.1699 0.3444 0.0098 0.1452 -0.0695 -0.0476 0.0474 -0.0493 -0.1587 94 N12 2py 0.0359 -0.0164 0.0818 0.1541 0.2239 0.1377 0.1544 0.0991 -0.0703 -0.0207 95 N12 2pz 0.2005 -0.1637 0.3016 0.0393 0.1096 -0.0310 -0.0589 0.0287 -0.0547 -0.0882 96 N12 2pz 0.0340 -0.0591 0.0758 0.0483 0.2273 0.0958 0.1677 0.0383 -0.0585 0.0773 97 N3 1s -0.0058 0.0383 -0.0452 0.0078 0.0241 -0.0350 -0.0174 -0.0194 0.0016 -0.0256 98 N3 2px 0.0046 0.0530 -0.0760 0.0042 0.0534 -0.0804 -0.0269 -0.0379 0.0141 -0.0419 99 N3 2px -0.0336 0.0036 -0.0458 0.0659 0.1408 0.0991 0.0778 0.1028 -0.0528 0.2033 100 N3 2pz 0.0273 -0.1505 0.1899 -0.0637 -0.1868 0.1125 0.0297 0.0519 0.0268 0.0790 101 N3 2pz 0.0631 -0.0317 0.0515 -0.0759 -0.3030 -0.1656 -0.1378 -0.2290 0.1245 -0.2893 102 N45 1s -0.0826 0.0783 0.0602 -0.0458 0.0184 0.0081 -0.0195 -0.0262 -0.0238 -0.0286 103 N45 2px 0.1514 -0.1305 -0.1045 0.1155 -0.0335 -0.0670 0.0450 0.0421 0.0642 0.0529 104 N45 2px -0.0585 -0.1269 -0.0471 0.0203 -0.1371 -0.0599 0.0221 0.0309 -0.0594 -0.0311 105 N45 2py 0.2402 -0.2456 -0.1851 0.1720 -0.0924 -0.0515 0.1008 0.0970 0.0411 0.0917 106 N45 2py 0.0853 -0.0631 -0.1212 0.1185 0.0051 -0.1558 0.0337 0.0256 -0.0518 -0.0185 107 N45 2pz -0.2139 0.2119 0.1918 -0.1484 0.0601 0.0637 -0.0795 -0.0717 -0.0541 -0.0261 108 N45 2pz 0.0055 0.0850 -0.0491 -0.1240 0.1361 0.1018 0.0625 -0.1745 0.0466 0.0172 109 N6 1s -0.0232 0.0569 0.0318 0.0370 -0.0195 -0.0042 0.0254 0.0188 0.0172 -0.0186 110 N6 2px -0.0883 0.1928 0.1148 0.1762 -0.1008 -0.0590 0.1115 0.0986 0.0414 -0.0714 111 N6 2px -0.0874 0.0238 0.0860 0.1294 -0.0434 -0.1756 0.0586 0.0452 -0.0868 0.0570 112 N6 2pz -0.0673 0.1488 0.1045 0.1225 -0.0619 -0.0539 0.0758 0.0710 0.0504 -0.0256 113 N6 2pz -0.0441 0.0136 0.0109 0.0802 -0.1017 -0.1037 0.1014 -0.0013 -0.0634 0.0039 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0092 0.0043 0.1082 0.0572 0.0197 0.0030 -0.0141 -0.0015 0.0200 -0.1215 2 FE1 1s -0.0393 0.0202 0.4117 0.1935 0.0664 0.0114 -0.0571 -0.0055 0.0851 -0.4816 3 FE1 1s 0.0402 -0.0275 -0.2368 -0.0073 -0.0015 -0.0045 0.0524 0.0010 -0.0863 0.3051 4 FE1 1s -0.0189 0.0965 -1.2898 -1.1618 -0.3612 -0.0991 -0.3201 0.0655 0.5778 0.3879 5 FE1 1s -0.4466 0.3424 0.4644 1.3096 0.0336 0.5408 1.7536 0.0544 0.3168 -1.2359 6 FE1 1s -0.0408 0.0386 -0.0247 -0.0418 -0.0364 0.0238 0.0812 0.0083 -0.0178 -0.0941 7 FE1 2px -0.0253 -0.0188 -0.0012 -0.0034 0.0146 -0.0016 0.0012 0.0306 -0.0040 0.0034 8 FE1 2px -0.2531 -0.1866 -0.0125 -0.0343 0.1445 -0.0239 0.0125 0.3344 -0.0433 0.0390 9 FE1 2px 0.2802 0.2135 0.0133 0.0376 -0.1761 0.0161 -0.0149 -0.4081 0.0547 -0.0463 10 FE1 2px 0.0861 -0.5910 -0.1148 0.0428 -0.1987 -0.1352 -0.0150 0.4316 -0.0427 -0.0035 11 FE1 2px -0.1527 0.1596 0.0559 0.0217 0.0723 -0.0018 0.0184 0.0057 -0.0072 0.0132 12 FE1 2pz -0.0089 0.0125 -0.0253 0.0364 0.0141 -0.0005 -0.0156 -0.0005 0.0080 0.0342 13 FE1 2pz -0.0922 0.1275 -0.2488 0.3826 0.1477 -0.0047 -0.1595 -0.0056 0.0822 0.3598 14 FE1 2pz 0.0820 -0.1270 0.2904 -0.4517 -0.1777 0.0098 0.2186 0.0061 -0.1197 -0.4545 15 FE1 2pz 0.1229 -0.0502 -0.0456 -0.4654 -0.1353 -0.0589 -0.4943 0.0302 0.2347 0.4097 16 FE1 2pz 0.1234 -0.1047 -0.0747 0.0624 0.1219 -0.1196 -0.4742 -0.0370 -0.1156 0.3284 17 FE1 3d0 0.0342 -0.0164 0.0112 0.0138 0.0062 0.0011 0.0314 -0.0094 -0.0456 0.0124 18 FE1 3d0 -0.1116 0.0608 -0.0898 -0.0490 -0.0278 0.0016 -0.0427 0.0216 0.0793 -0.0322 19 FE1 3d0 0.1374 -0.1661 0.0290 0.1912 0.1172 -0.0665 0.1613 -0.0121 -0.4038 -0.1086 20 FE1 3d1+ -0.0020 -0.0819 -0.0088 0.0129 -0.0406 -0.0163 -0.0031 -0.0898 0.0086 -0.0121 21 FE1 3d1+ 0.1095 0.1072 -0.0078 -0.0861 0.1446 0.0865 -0.0027 0.1912 -0.0150 0.0368 22 FE1 3d1+ 0.0477 0.2836 0.0153 -0.0704 0.0024 -0.0969 0.0143 -0.3856 0.0771 0.0179 23 FE1 3d2+ -0.0571 -0.0067 0.0075 0.0105 -0.0357 0.0217 -0.0087 -0.1706 0.0174 -0.0191 24 FE1 3d2+ 0.0612 0.0553 0.0010 0.0120 0.0519 -0.0777 0.0253 0.4139 -0.0471 0.0414 25 FE1 3d2+ -0.1184 0.0664 -0.0012 -0.1000 -0.0414 -0.0176 -0.0046 -0.3216 0.0699 0.0025 26 FE1 4f0 -0.0293 0.0219 -0.0384 -0.0901 -0.0379 0.0037 0.1029 0.0026 -0.2782 -0.7593 27 FE1 4f1+ 0.0544 0.0330 0.0009 -0.0006 0.0534 0.0405 -0.0035 0.0496 0.0094 0.0761 28 FE1 4f2+ -0.0304 -0.0149 0.0009 0.0120 -0.0171 -0.0333 0.0046 0.0595 -0.0065 0.0068 29 FE1 4f3+ -0.0079 0.0105 -0.0300 -0.0048 0.0003 -0.0019 -0.0182 0.0048 0.0037 -0.1057 30 FE2 1s -0.0008 -0.0090 0.0862 -0.0227 -0.0007 -0.0130 -0.1130 -0.0045 -0.0452 0.0284 31 FE2 1s 0.0003 -0.0368 0.3381 -0.0855 -0.0041 -0.0486 -0.4362 -0.0171 -0.1586 0.1270 32 FE2 1s -0.0116 0.0305 -0.2284 0.0387 0.0059 0.0219 0.2542 0.0077 0.0093 -0.1436 33 FE2 1s -0.0050 0.1283 -1.0089 0.2625 -0.0188 0.1554 0.7340 0.0939 1.5293 0.1335 34 FE2 1s 0.4460 -0.4281 0.5999 -0.9566 0.1140 -0.5617 -2.0027 -0.1257 -1.1119 1.2136 35 FE2 1s 0.0404 -0.0369 0.0178 -0.0103 0.0189 -0.0219 -0.0345 -0.0047 0.0496 0.0832 36 FE2 2px -0.0138 -0.0226 -0.0035 0.0028 -0.0110 0.0156 -0.0007 -0.0121 0.0003 0.0038 37 FE2 2px -0.1337 -0.2204 -0.0342 0.0307 -0.1168 0.1556 -0.0070 -0.1314 0.0036 0.0411 38 FE2 2px 0.1563 0.2387 0.0371 -0.0350 0.1348 -0.1940 0.0089 0.1544 -0.0034 -0.0516 39 FE2 2px -0.2603 0.0282 0.0245 -0.0713 0.2935 -0.3996 0.0944 -0.3618 0.0432 0.0376 40 FE2 2px -0.0110 -0.0277 0.0015 0.1080 -0.2654 0.2023 -0.0498 0.0913 -0.0280 0.0138 41 FE2 2pz -0.0038 0.0019 0.0063 -0.0100 -0.0063 0.0048 0.0436 0.0020 0.0199 0.0105 42 FE2 2pz -0.0390 0.0210 0.0503 -0.0981 -0.0635 0.0502 0.4604 0.0215 0.2125 0.1151 43 FE2 2pz 0.0303 -0.0112 -0.0942 0.1165 0.0728 -0.0558 -0.5244 -0.0247 -0.2603 -0.1540 44 FE2 2pz 0.1036 -0.0618 0.2027 -0.1211 0.0221 -0.0867 -0.6016 -0.0332 -0.1081 0.6604 45 FE2 2pz 0.1218 -0.1147 0.1648 -0.3155 -0.0352 -0.0925 -0.2051 -0.0017 0.0414 0.2601 46 FE2 3d0 -0.0810 0.0775 -0.1868 -0.0350 -0.0222 0.0124 0.1454 -0.0053 -0.1892 0.0988 47 FE2 3d0 0.1931 -0.1776 0.4055 0.0925 0.0619 -0.0333 -0.3423 0.0102 0.4703 -0.1864 48 FE2 3d0 -0.0647 0.0699 0.1035 -0.0260 -0.1236 0.0942 -0.0379 0.0018 -0.2011 0.2721 49 FE2 3d1+ 0.0735 -0.0295 -0.0025 -0.0165 0.0484 0.0054 0.0036 -0.0565 0.0000 0.0212 50 FE2 3d1+ -0.2018 0.0649 0.0103 0.1128 -0.2931 0.0163 -0.0230 0.1393 -0.0095 -0.0500 51 FE2 3d1+ -0.2586 -0.0074 0.0077 -0.0786 0.1572 -0.0128 0.0476 -0.3258 0.0575 0.0545 52 FE2 3d2+ -0.0941 0.0362 0.0035 -0.0174 0.0373 -0.0284 -0.0025 0.1055 -0.0002 -0.0344 53 FE2 3d2+ 0.1746 -0.0788 -0.0057 0.0831 -0.1957 0.0889 -0.0023 -0.2432 -0.0015 0.0820 54 FE2 3d2+ -0.0069 -0.0438 0.0059 0.0227 0.0097 -0.0596 -0.0341 0.2138 -0.0567 -0.0424 55 FE2 4f0 -0.0073 0.0061 -0.0179 -0.0078 -0.0034 0.0007 0.0315 -0.0011 -0.0377 0.0130 56 FE2 4f1+ 0.0367 0.0138 -0.0005 -0.0091 0.0222 0.0245 -0.0062 0.0031 -0.0056 0.0060 57 FE2 4f2+ 0.0237 0.0212 0.0021 -0.0169 0.0368 0.0137 -0.0018 0.0338 0.0043 -0.0180 58 FE2 4f3+ 0.0017 0.0006 -0.0156 0.0107 0.0065 -0.0035 -0.0361 0.0030 0.0447 -0.0208 59 H1 1s 0.1957 0.1267 -0.0871 -0.0291 0.0342 0.0184 0.1070 0.0168 -0.1008 0.0278 60 H1 1s 0.0898 0.0986 0.1172 -0.0474 -0.0022 0.0455 -0.0254 0.0219 -0.0193 -0.0496 61 H23 1s -0.1710 -0.1137 -0.1812 0.0112 -0.0451 0.0000 0.1998 -0.0367 -0.1869 0.0188 62 H23 1s -0.1043 -0.1119 0.2074 -0.0483 -0.0400 -0.0418 -0.0083 -0.0124 -0.0391 -0.1689 63 O1 1s -0.1543 -0.3261 0.1542 -0.2579 0.3344 0.2557 -0.1325 -0.0304 0.1778 -0.2493 64 O1 1s -0.0156 -0.1842 0.0833 -0.2423 0.4199 0.3411 -0.2124 -0.0691 0.1840 -0.3584 65 O1 2px 0.1478 0.0473 -0.0015 -0.0552 0.0921 0.0828 0.0183 0.0115 -0.0477 -0.0491 66 O1 2px -0.4072 -0.2165 0.0508 0.1522 -0.2851 -0.1964 -0.0646 -0.0159 0.1730 0.1310 67 O1 2px 0.0287 -0.1040 -0.3153 0.0856 0.1041 -0.0850 -0.0530 -0.0554 0.0772 0.0315 68 O1 2pz 0.0299 0.0066 0.0500 -0.0159 0.0357 -0.0096 -0.0515 0.0497 0.0261 0.0385 69 O1 2pz -0.0681 0.0334 -0.0676 0.0631 -0.0653 0.0390 0.1147 -0.1881 -0.0146 -0.0677 70 O1 2pz 0.1227 -0.1013 -0.0081 -0.0840 0.0832 -0.1313 -0.2816 0.1437 -0.2598 0.1060 71 O1 3d0 -0.1569 -0.0456 -0.2211 0.2236 -0.2405 -0.5351 -0.2874 -0.0738 0.2725 -0.1948 72 O1 3d1+ -0.0766 0.0955 0.0463 0.0297 0.1080 -0.0531 0.0159 -0.0674 0.0591 0.1449 73 O1 3d2+ 0.4126 0.3150 -0.3071 0.1267 -0.1020 -0.2627 0.0649 0.0148 -0.1497 -0.0257 74 O23 1s 0.0213 0.3752 0.4498 -0.0179 -0.4281 -0.2660 -0.2039 0.0975 0.3036 -0.4221 75 O23 1s -0.1103 0.2425 0.2823 0.1154 -0.4462 -0.3747 -0.3229 0.1485 0.2813 -0.5871 76 O23 2px -0.0376 0.0232 -0.0075 -0.0556 0.1026 0.1145 -0.0248 -0.0085 0.0571 0.0327 77 O23 2px 0.0502 -0.0165 -0.0362 0.1215 -0.2299 -0.2191 0.0764 0.0154 -0.1933 -0.1134 78 O23 2px 0.1872 -0.0898 0.2460 -0.2238 0.1495 -0.0376 0.0809 -0.1665 -0.0192 -0.1405 79 O23 2py 0.1824 0.0476 -0.0166 -0.0150 0.0522 0.0276 -0.0411 0.0236 0.0764 0.1176 80 O23 2py -0.4931 -0.2170 -0.0663 0.1159 -0.1839 -0.0937 0.1427 -0.0493 -0.2981 -0.3325 81 O23 2py -0.1090 -0.1001 0.4871 -0.1375 -0.0927 -0.0484 0.1589 0.0221 -0.0963 -0.1038 82 O23 2pz 0.0808 -0.1069 0.0913 0.0051 -0.0307 -0.0087 -0.1143 -0.0533 0.0546 0.0984 83 O23 2pz -0.0884 0.1086 -0.1451 0.0628 0.0902 0.0002 0.2505 0.2006 -0.0634 -0.1948 84 O23 2pz 0.1140 -0.1140 -0.0622 -0.4041 0.0837 -0.2500 -0.5432 -0.2078 -0.3602 0.2851 85 O23 3d2- -0.5302 -0.2850 -0.5680 0.1911 0.0354 0.0086 0.0906 0.0871 -0.2784 0.0233 86 O23 3d1- -0.0708 0.0605 -0.0203 -0.0525 -0.0449 0.0154 -0.0050 -0.6357 -0.0545 -0.2483 87 O23 3d0 0.0653 0.1735 -0.4583 0.0972 0.3921 0.4572 -0.6409 0.1280 0.4526 -0.2482 88 O23 3d1+ 0.0012 0.0500 0.0308 -0.0554 0.2099 -0.1544 0.0127 0.9767 -0.0801 -0.1732 89 O23 3d2+ -0.1952 0.0238 0.3372 0.0472 -0.3659 -0.4846 0.0318 0.2546 0.1047 0.1861 90 N12 1s 0.0433 -0.0817 -0.0746 -0.1768 -0.0683 -0.0127 -0.0273 0.0085 0.0224 0.0079 91 N12 2px -0.0712 0.1354 0.1167 0.2524 0.1068 0.0280 0.0407 0.0180 -0.0343 0.0128 92 N12 2px 0.2137 -0.2845 -0.2677 -0.5384 -0.1821 -0.0122 -0.1388 0.1805 0.0501 0.1038 93 N12 2py -0.1262 0.2208 0.1995 0.4333 0.1717 0.0511 0.0658 -0.0484 -0.0497 0.0107 94 N12 2py 0.2689 -0.3830 -0.4531 -0.9748 -0.3691 -0.1700 -0.2249 -0.0456 0.1557 0.1671 95 N12 2pz -0.1091 0.2011 0.1575 0.3711 0.1539 0.0404 0.0472 -0.0116 -0.0331 0.0125 96 N12 2pz 0.1590 -0.3087 -0.3427 -0.9396 -0.3537 -0.0524 -0.2708 0.1735 0.2484 0.1617 97 N3 1s -0.0773 0.1245 0.0011 -0.0696 -0.0152 0.0038 -0.0066 -0.0007 0.0086 0.0027 98 N3 2px -0.1615 0.2294 -0.0015 -0.1172 -0.0255 0.0149 -0.0170 -0.0077 0.0198 0.0018 99 N3 2px 0.2049 -0.3536 0.0430 0.2613 0.0391 -0.0238 0.0625 -0.0290 -0.0129 -0.0726 100 N3 2pz 0.2837 -0.4442 -0.0074 0.2288 0.0396 -0.0345 0.0231 0.0034 -0.0216 0.0131 101 N3 2pz -0.4900 0.7756 -0.0135 -0.5820 -0.1440 0.0360 -0.1273 -0.1294 0.1717 0.0978 102 N45 1s -0.0041 -0.0070 -0.0222 -0.0220 0.1090 -0.0622 0.1376 -0.0207 0.1477 -0.0253 103 N45 2px 0.0073 0.0113 0.0260 0.0326 -0.1580 0.1053 -0.1769 0.0173 -0.2067 0.0495 104 N45 2px -0.0373 0.0343 -0.1223 -0.0848 0.3590 -0.1343 0.4735 -0.1638 0.4457 -0.0739 105 N45 2py -0.0099 0.0281 0.0490 0.0477 -0.2537 0.1621 -0.3146 0.0644 -0.3610 0.0687 106 N45 2py -0.0042 0.0079 -0.2019 -0.0617 0.4459 -0.3219 0.7436 -0.0053 0.6910 -0.1844 107 N45 2pz -0.0167 -0.0086 -0.0664 -0.0405 0.1970 -0.1240 0.2945 -0.0374 0.2649 -0.0379 108 N45 2pz 0.0257 0.0195 0.1401 0.0782 -0.5037 0.2694 -0.7439 0.1634 -0.8469 0.2694 109 N6 1s 0.0120 0.0042 -0.0114 0.0484 -0.1160 0.0880 0.0409 0.0353 0.0616 -0.0127 110 N6 2px 0.0266 0.0128 -0.0267 0.1335 -0.3201 0.2647 0.0997 0.1065 0.1749 -0.0439 111 N6 2px 0.0084 -0.0362 0.1211 -0.2901 0.6953 -0.5867 -0.2952 -0.1909 -0.3651 0.0941 112 N6 2pz 0.0238 0.0120 -0.0343 0.0940 -0.2264 0.1885 0.0990 0.0682 0.1157 -0.0176 113 N6 2pz -0.0679 0.0081 0.0710 -0.2281 0.4841 -0.3665 -0.2243 -0.2415 -0.3367 0.1519 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0306 0.0192 0.1693 -0.0257 -0.0093 -0.1191 0.3658 0.0254 0.0098 -0.1307 2 FE1 1s -0.1241 0.0795 0.7254 -0.1095 -0.0394 -0.4984 1.5862 0.1114 0.0429 -0.5748 3 FE1 1s 0.0901 -0.0609 -0.6558 0.0972 0.0350 0.3813 -1.4373 -0.1050 -0.0391 0.5446 4 FE1 1s 0.0107 -0.0355 0.2820 -0.0488 -0.0252 0.4406 0.1910 0.0105 -0.0025 -0.0544 5 FE1 1s -0.1100 -0.0739 1.2762 -0.0766 -0.0121 -0.2930 -1.1747 -0.2126 0.0506 1.0435 6 FE1 1s -0.0146 0.0095 0.0943 -0.0200 -0.0086 0.0114 -0.0817 -0.0180 -0.0007 0.0828 7 FE1 2px -0.0104 0.0579 -0.0136 -0.0408 -0.0231 -0.0042 -0.0009 -0.0006 -0.0047 -0.0006 8 FE1 2px -0.1127 0.6575 -0.1619 -0.4965 -0.2774 -0.0510 -0.0092 0.0012 -0.0575 -0.0058 9 FE1 2px 0.1473 -0.8106 0.2088 0.6383 0.3759 0.0679 0.0126 0.0094 0.0794 0.0099 10 FE1 2px -0.0616 0.1297 -0.1663 -0.5761 -0.2515 -0.0387 0.0249 -0.3095 -0.1520 -0.0877 11 FE1 2px -0.1024 0.0249 -0.0082 -0.0505 0.0230 -0.0036 -0.0118 -0.0545 0.0079 -0.0109 12 FE1 2pz 0.0055 -0.0002 -0.0230 -0.0004 -0.0031 0.0538 0.0280 0.0030 -0.0009 -0.0094 13 FE1 2pz 0.0600 -0.0044 -0.2884 -0.0024 -0.0371 0.6536 0.3300 0.0385 -0.0109 -0.1210 14 FE1 2pz -0.0722 0.0007 0.3757 0.0044 0.0498 -0.8652 -0.4863 -0.0554 0.0149 0.1766 15 FE1 2pz 0.0135 0.0625 -0.5835 0.0455 -0.0279 0.6296 1.3214 0.1619 -0.0031 -0.6443 16 FE1 2pz 0.0446 -0.0116 -0.2991 0.0375 0.0157 -0.0738 0.2328 0.0557 -0.0071 -0.2685 17 FE1 3d0 0.0041 0.0036 -0.0299 -0.0001 -0.0019 0.0482 0.0269 0.0044 -0.0030 -0.0219 18 FE1 3d0 -0.0029 -0.0183 0.1439 -0.0042 0.0042 -0.1201 -0.1081 -0.0252 0.0088 0.1198 19 FE1 3d0 0.0051 0.0584 0.0620 -0.0863 -0.0262 -0.0836 -0.3758 -0.0268 -0.0211 0.0728 20 FE1 3d1+ 0.0768 -0.0532 0.0084 0.0335 0.0201 0.0121 0.0102 -0.0133 -0.0119 -0.0075 21 FE1 3d1+ -0.1763 0.2552 -0.0332 -0.0935 -0.0971 -0.0291 -0.0209 0.0758 0.0445 0.0259 22 FE1 3d1+ 0.0943 0.1258 0.0073 0.0956 0.0729 0.0787 0.0892 0.1115 0.0009 -0.0167 23 FE1 3d2+ 0.1309 0.0976 -0.0118 -0.0475 -0.0012 -0.0026 0.0037 -0.0029 0.0030 -0.0042 24 FE1 3d2+ -0.3236 -0.3225 0.0375 0.1281 0.0309 0.0045 -0.0168 -0.0190 -0.0181 0.0087 25 FE1 3d2+ 0.1513 0.0985 -0.0079 0.0196 -0.0226 0.0337 0.0514 -0.0884 -0.0040 -0.0557 26 FE1 4f0 -0.1027 0.0372 -0.3566 0.0995 0.0441 0.3321 -0.0425 0.0187 -0.0093 -0.0987 27 FE1 4f1+ -0.0507 0.5996 0.1685 0.5397 0.4987 0.0578 -0.0154 -0.1269 -0.0405 -0.0326 28 FE1 4f2+ -0.0796 -0.2589 0.0222 0.0849 0.0171 0.0211 0.0280 -0.3585 -0.1279 -0.1189 29 FE1 4f3+ -0.0237 0.0166 0.1111 -0.0207 -0.0095 -0.0988 0.2385 -0.0354 0.0044 0.2064 30 FE2 1s 0.0029 -0.0058 -0.1840 0.0532 0.0303 -0.1775 -0.0843 0.0094 0.0111 -0.0705 31 FE2 1s 0.0130 -0.0239 -0.7635 0.2196 0.1253 -0.7427 -0.3645 0.0431 0.0479 -0.3130 32 FE2 1s -0.0142 0.0184 0.5997 -0.1658 -0.0952 0.5847 0.3360 -0.0480 -0.0417 0.3150 33 FE2 1s -0.0097 -0.0121 0.2639 -0.1126 -0.0685 0.5632 0.0024 0.0286 0.0003 -0.1022 34 FE2 1s 0.1289 0.0677 -1.3840 0.1330 0.0524 -0.1560 1.0468 0.2237 -0.0430 -1.1156 35 FE2 1s 0.0117 -0.0045 -0.1103 0.0189 0.0036 0.0562 0.1229 0.0191 -0.0002 -0.0807 36 FE2 2px -0.0190 0.0188 0.0028 0.0422 -0.0548 -0.0012 -0.0013 0.0396 0.0067 0.0097 37 FE2 2px -0.2080 0.2056 0.0328 0.4913 -0.6469 -0.0144 -0.0161 0.4713 0.0794 0.1154 38 FE2 2px 0.2594 -0.2587 -0.0403 -0.6041 0.7922 0.0176 0.0205 -0.6246 -0.1057 -0.1520 39 FE2 2px -0.2434 0.0041 0.0591 0.3625 -0.1516 0.0171 -0.0075 0.6744 0.1023 0.1608 40 FE2 2px -0.0565 -0.0130 0.0119 0.0680 0.0031 0.0041 0.0008 0.0126 -0.0015 0.0029 41 FE2 2pz 0.0035 -0.0010 -0.0348 0.0101 0.0060 -0.0507 0.0113 0.0037 0.0023 -0.0234 42 FE2 2pz 0.0398 -0.0127 -0.4048 0.1188 0.0702 -0.5915 0.1313 0.0433 0.0272 -0.2723 43 FE2 2pz -0.0487 0.0138 0.4932 -0.1415 -0.0848 0.7373 -0.1848 -0.0630 -0.0328 0.3792 44 FE2 2pz 0.0833 -0.0047 -0.3588 0.0367 0.0011 -0.1290 0.6793 0.1704 -0.0041 -0.7328 45 FE2 2pz 0.0264 0.0241 -0.3883 0.0314 0.0029 0.1642 0.3869 0.0629 -0.0095 -0.2976 46 FE2 3d0 0.0372 -0.0062 0.0579 -0.0082 -0.0032 -0.0188 0.0166 -0.0109 0.0032 0.0471 47 FE2 3d0 -0.0839 0.0165 -0.1709 0.0185 0.0029 0.1035 0.0022 0.0364 -0.0101 -0.1505 48 FE2 3d0 0.0741 -0.0184 0.0078 -0.0040 -0.0019 0.1055 0.2770 0.0339 0.0059 -0.1646 49 FE2 3d1+ -0.1269 0.0292 -0.0011 0.0474 -0.0646 0.0004 -0.0013 0.0070 -0.0166 0.0011 50 FE2 3d1+ 0.2960 -0.1353 0.0041 -0.1632 0.2708 0.0002 0.0029 -0.0375 0.0329 -0.0064 51 FE2 3d1+ -0.2666 0.0098 0.0044 0.0621 0.1159 0.0447 0.0397 0.1226 -0.0262 0.0063 52 FE2 3d2+ 0.2258 0.0065 0.0158 0.0657 -0.0683 -0.0022 -0.0016 0.0474 0.0409 0.0128 53 FE2 3d2+ -0.5416 -0.0586 -0.0392 -0.1927 0.2403 0.0097 0.0087 -0.1384 -0.1137 -0.0383 54 FE2 3d2+ 0.2899 0.0593 0.0386 0.1028 -0.0662 -0.0382 -0.0451 0.1566 0.1113 0.0599 55 FE2 4f0 0.0036 -0.0056 0.3176 -0.0848 -0.0235 0.0566 -0.4841 -0.0214 -0.0337 0.0456 56 FE2 4f1+ -0.0421 0.0716 0.0050 0.0732 -0.2756 0.0194 -0.0238 -0.5652 0.7369 -0.1103 57 FE2 4f2+ 0.1216 0.0592 0.0005 0.1809 -0.4061 -0.0313 0.0056 -0.4891 -0.6375 -0.1105 58 FE2 4f3+ -0.0039 -0.0046 -0.2386 0.0606 0.0423 -0.0803 0.2008 -0.2109 -0.0098 0.8515 59 H1 1s -0.0703 0.0370 -0.0209 -0.0115 -0.0564 -0.0323 0.0174 0.0293 -0.0028 0.0124 60 H1 1s -0.0564 0.0879 -0.0367 0.1086 0.0323 0.0984 0.0866 -0.0925 0.0492 -0.0123 61 H23 1s 0.0961 -0.0386 -0.0037 0.0294 0.0649 -0.0440 0.0440 -0.0344 0.0069 0.0036 62 H23 1s 0.0191 -0.0548 -0.1417 -0.0783 -0.0291 0.1097 0.1116 0.0872 -0.0507 0.0608 63 O1 1s 0.1679 0.3584 -0.0904 0.0532 -0.2557 -0.2794 0.0253 0.1128 0.0407 0.0248 64 O1 1s 0.2851 0.4725 -0.1377 0.0816 -0.2971 -0.2828 0.0736 0.0990 0.0442 0.0854 65 O1 2px -0.0240 0.1049 -0.0467 0.0320 -0.0861 -0.1080 0.0406 0.0327 0.0147 -0.0018 66 O1 2px 0.0779 -0.3701 0.1414 -0.1183 0.2600 0.1739 -0.1522 -0.0640 -0.0584 -0.0518 67 O1 2px 0.1267 -0.1239 0.0821 -0.0732 0.0610 -0.0093 -0.0947 -0.0279 -0.0475 0.0294 68 O1 2pz 0.0251 -0.0479 -0.1163 0.0644 -0.0561 0.0184 0.0088 -0.0184 0.0028 -0.0463 69 O1 2pz -0.0632 0.1426 0.2027 -0.1254 0.1616 -0.0356 -0.0152 0.1305 0.0252 0.0820 70 O1 2pz 0.0492 -0.0568 -0.1210 0.1970 -0.0686 -0.0982 -0.0829 0.1576 0.0288 0.0077 71 O1 3d0 0.2836 0.1300 0.0137 0.0695 -0.0164 -0.1202 -0.0810 -0.0152 0.0478 -0.0491 72 O1 3d1+ 0.0128 -0.2698 -0.2429 0.4657 -0.1491 0.0333 -0.1243 0.1226 0.0389 -0.0111 73 O1 3d2+ -0.0509 0.1744 -0.0666 -0.0115 -0.1850 -0.2263 0.0371 0.1282 0.0023 -0.0272 74 O23 1s -0.3040 -0.2941 -0.1017 0.0119 0.3184 -0.5101 0.0599 -0.1337 -0.0182 -0.0285 75 O23 1s -0.4681 -0.3719 -0.1999 -0.0007 0.3647 -0.5150 0.1507 -0.1594 -0.0243 0.0915 76 O23 2px 0.1336 0.0929 0.0215 -0.0386 -0.1196 0.0923 -0.0481 0.0733 0.0092 0.0262 77 O23 2px -0.2607 -0.2505 -0.0796 0.0953 0.3005 -0.1332 0.1725 -0.1791 -0.0214 -0.0053 78 O23 2px 0.4738 0.0265 -0.0584 0.0832 0.0182 -0.0027 0.0896 0.0054 0.0203 -0.0269 79 O23 2py -0.0813 0.0548 0.0598 0.0003 -0.0690 0.1883 -0.0619 -0.0018 -0.0039 0.0093 80 O23 2py 0.1803 -0.2315 -0.2045 -0.0386 0.2074 -0.3053 0.2409 -0.0114 -0.0249 0.0798 81 O23 2py -0.1748 -0.1309 -0.1532 -0.0292 0.0916 0.0173 0.1666 -0.0060 -0.0478 -0.0515 82 O23 2pz -0.0094 0.0279 -0.2463 0.0157 0.0929 0.0509 0.0313 0.0408 -0.0030 -0.0815 83 O23 2pz 0.0306 -0.0893 0.4197 -0.0330 -0.2395 -0.1078 -0.0608 -0.1514 -0.0259 0.0828 84 O23 2pz -0.0347 0.1279 -0.4039 -0.1986 0.0835 -0.0688 0.0315 -0.1424 -0.0688 -0.1995 85 O23 3d2- -0.4318 -0.1845 -0.0207 0.1169 0.2224 -0.3242 0.0971 -0.1336 -0.0214 -0.1322 86 O23 3d1- -0.2025 -0.0843 0.5907 0.0975 -0.2068 -0.0180 0.2195 -0.0085 -0.0267 0.0726 87 O23 3d0 -0.4108 -0.1248 -0.0172 -0.0486 0.0442 -0.2547 -0.1667 0.0389 -0.0450 -0.0822 88 O23 3d1+ 0.1869 -0.2897 0.4171 0.3471 -0.1145 0.0152 0.1383 0.2224 0.1127 0.0930 89 O23 3d2+ -0.8520 0.0480 0.0157 0.0073 -0.0949 0.1900 -0.0708 -0.0310 -0.0870 0.0615 90 N12 1s -0.0004 -0.0268 0.0132 0.0202 0.0110 -0.0039 -0.0144 -0.0044 0.0025 0.0033 91 N12 2px -0.0239 0.0620 -0.0297 -0.0524 -0.0343 0.0169 0.0447 0.0034 -0.0073 -0.0221 92 N12 2px -0.0723 -0.0521 -0.0269 -0.0217 0.0235 0.0992 0.1271 0.0041 -0.0004 -0.0733 93 N12 2py 0.0288 0.0989 -0.0441 -0.0722 -0.0382 0.0343 0.0812 0.0141 -0.0034 -0.0369 94 N12 2py 0.0629 0.0441 -0.0710 -0.0340 -0.0418 0.2138 0.2794 0.0163 -0.0190 -0.1620 95 N12 2pz -0.0022 0.0831 -0.0326 -0.0555 -0.0348 0.0489 0.1025 0.0151 -0.0018 -0.0381 96 N12 2pz -0.0214 -0.0242 -0.0640 0.0045 -0.0102 0.1401 0.2858 -0.0010 0.0003 -0.0937 97 N3 1s -0.0045 0.0231 0.0003 -0.0140 -0.0062 -0.0088 -0.0150 0.0023 -0.0014 0.0050 98 N3 2px 0.0005 0.0393 -0.0037 -0.0370 -0.0187 -0.0067 -0.0114 -0.0035 -0.0056 0.0047 99 N3 2px 0.0266 -0.0084 0.0103 -0.0426 -0.0202 -0.0706 -0.0722 -0.0390 -0.0126 0.0507 100 N3 2pz 0.0147 -0.1299 0.0127 0.0900 0.0453 0.0547 0.0833 0.0021 0.0058 -0.0331 101 N3 2pz -0.0156 0.0255 -0.0105 0.0529 0.0228 0.0717 0.1224 0.0331 0.0124 -0.0382 102 N45 1s -0.0149 -0.0029 0.0013 -0.0134 0.0165 0.0180 0.0002 -0.0050 -0.0001 -0.0088 103 N45 2px -0.0198 0.0145 0.0113 0.0384 -0.0499 -0.0215 -0.0107 0.0398 0.0054 0.0216 104 N45 2px -0.1895 -0.0334 0.0590 -0.0163 0.0301 0.1382 -0.0426 -0.0357 -0.0173 0.0338 105 N45 2py 0.0764 0.0174 0.0208 0.0566 -0.0696 -0.0367 -0.0160 0.0373 0.0085 0.0292 106 N45 2py 0.0422 0.0206 0.1150 0.0045 -0.0752 0.1933 -0.1143 0.0817 0.0325 0.1101 107 N45 2pz -0.0154 -0.0187 -0.0018 -0.0441 0.0563 0.0092 0.0219 -0.0233 -0.0046 -0.0266 108 N45 2pz 0.1676 -0.0178 -0.0510 -0.0126 0.0179 -0.1563 0.1147 -0.0436 -0.0163 -0.0941 109 N6 1s 0.0088 0.0049 0.0001 0.0080 -0.0172 0.0065 0.0003 0.0064 0.0006 -0.0025 110 N6 2px 0.0349 0.0283 -0.0051 0.0622 -0.0834 0.0162 0.0082 0.0555 0.0090 0.0016 111 N6 2px -0.0274 -0.0054 -0.0479 0.0566 -0.0279 -0.1192 0.0487 0.0947 0.0138 -0.0198 112 N6 2pz 0.0107 0.0221 0.0012 0.0374 -0.0570 0.0013 0.0091 0.0275 0.0054 -0.0044 113 N6 2pz -0.0858 -0.0025 -0.0206 0.0434 -0.0005 -0.0545 0.0675 0.0701 0.0132 -0.0337 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2427 0.0370 -0.1506 0.0941 0.0042 0.0055 0.0293 -0.0034 -0.1286 0.0666 2 FE1 1s -1.0825 0.1644 -0.6674 0.4257 0.0296 0.0312 0.1766 -0.0183 -0.7030 0.3626 3 FE1 1s 1.0885 -0.1620 0.6460 -0.4366 -0.0800 -0.0593 -0.3763 0.0256 1.0278 -0.5036 4 FE1 1s -0.6722 0.0953 -0.4196 0.4989 0.2023 0.1551 1.5030 -0.2380 -1.4677 1.0267 5 FE1 1s -0.0884 -0.0865 0.9270 2.0014 1.2660 0.4590 2.3889 0.4571 -2.0885 0.1265 6 FE1 1s -0.0157 0.0107 0.0514 0.1741 -0.0398 -0.0175 0.0306 0.0017 0.0176 0.0499 7 FE1 2px 0.0032 0.0207 0.0009 0.0002 -0.0094 0.0063 0.0031 0.0062 -0.0025 -0.0032 8 FE1 2px 0.0373 0.2508 0.0095 0.0040 -0.1204 0.0810 0.0687 0.1042 -0.0696 -0.0842 9 FE1 2px -0.0545 -0.3517 -0.0146 -0.0047 0.2524 -0.1465 -0.1399 -0.1856 0.1505 0.1410 10 FE1 2px 0.0999 0.4462 0.0285 -0.0044 -1.4246 0.3419 0.6498 -0.0354 -0.9751 -0.1499 11 FE1 2px -0.0102 -0.0230 0.0020 -0.0032 0.1173 0.1428 0.0673 0.1418 -0.0997 -0.2075 12 FE1 2pz -0.0011 -0.0007 -0.0194 -0.0040 -0.0006 -0.0003 0.0001 -0.0009 0.0056 -0.0016 13 FE1 2pz -0.0214 -0.0074 -0.2416 -0.0512 -0.0062 -0.0032 -0.0049 -0.0205 0.0986 -0.0151 14 FE1 2pz 0.0183 0.0112 0.3504 0.0904 0.0266 0.0127 0.0507 0.0375 -0.2531 0.0562 15 FE1 2pz 0.1239 -0.0179 -0.7360 -0.7105 -0.3911 -0.2069 -1.6024 -0.0218 1.8547 -0.8016 16 FE1 2pz 0.0610 -0.0036 -0.1943 -0.6747 -0.1104 -0.0393 -0.3489 -0.0986 0.3467 -0.1303 17 FE1 3d0 0.0046 0.0034 -0.0459 -0.0306 -0.0508 -0.0212 -0.1075 -0.0019 0.0932 -0.0224 18 FE1 3d0 -0.0302 -0.0107 0.1637 0.1739 0.1964 0.0872 0.5095 0.0032 -0.4332 0.1428 19 FE1 3d0 -0.0017 0.0572 0.2094 0.0194 -0.4375 -0.1472 -0.5720 0.0027 0.2900 0.0248 20 FE1 3d1+ 0.0088 0.0239 -0.0047 -0.0018 -0.1954 -0.0252 0.0495 -0.0170 -0.0602 -0.0130 21 FE1 3d1+ -0.0325 -0.0662 0.0041 0.0068 0.8034 0.1340 -0.2356 0.2125 0.3179 -0.0294 22 FE1 3d1+ -0.0393 -0.0238 -0.0728 0.0210 -0.2381 -0.2106 -0.0744 -0.0485 0.2088 -0.2495 23 FE1 3d2+ 0.0019 0.0425 -0.0044 0.0052 0.1559 0.0139 -0.0155 -0.0100 -0.0034 -0.0484 24 FE1 3d2+ 0.0049 -0.1089 0.0201 -0.0188 -0.6317 -0.0957 0.0916 -0.0374 -0.0453 0.2348 25 FE1 3d2+ -0.0430 0.0770 -0.0580 0.0418 0.7680 0.7973 0.1442 0.0768 -0.4475 -0.8071 26 FE1 4f0 -0.0386 -0.0004 -0.0805 -0.1106 0.0207 0.0078 0.0269 -0.0039 -0.0114 -0.0159 27 FE1 4f1+ 0.0265 0.0731 0.0100 -0.0053 -0.0789 -0.0147 0.0165 -0.0714 -0.0313 0.0536 28 FE1 4f2+ 0.1615 0.8251 0.0170 0.0172 0.1415 -0.0170 -0.0328 0.0393 0.0652 -0.0040 29 FE1 4f3+ 0.7822 -0.1334 -0.4580 -0.0478 0.0339 0.0124 0.0447 0.0035 -0.0781 0.0174 30 FE2 1s -0.0086 0.0004 -0.1718 0.3903 -0.0286 -0.0137 -0.1542 0.0077 0.0707 -0.0812 31 FE2 1s -0.0322 0.0012 -0.7499 1.7225 -0.1378 -0.0675 -0.7974 0.0375 0.3950 -0.4446 32 FE2 1s 0.0079 0.0020 0.7002 -1.6445 0.1616 0.0818 0.9804 -0.0306 -0.6380 0.6414 33 FE2 1s 0.1464 -0.0424 -0.3708 0.8801 -0.0669 -0.0489 -1.0417 -0.0921 1.4493 -1.1683 34 FE2 1s 0.1428 0.0681 -0.6966 -2.5099 -1.1029 -0.4141 -1.9849 -0.3280 2.0172 -0.3056 35 FE2 1s 0.0146 -0.0087 -0.0749 -0.0992 -0.0002 0.0034 -0.1232 -0.0089 -0.0011 -0.0038 36 FE2 2px 0.0015 0.0168 -0.0007 -0.0002 0.0100 -0.0129 -0.0015 0.0022 0.0029 0.0007 37 FE2 2px 0.0192 0.2064 -0.0081 -0.0030 0.1305 -0.2266 -0.0176 0.0461 0.0343 0.0205 38 FE2 2px -0.0244 -0.2660 0.0108 0.0027 -0.2210 0.4163 0.0395 -0.0414 -0.0729 -0.0652 39 FE2 2px 0.0106 0.1093 -0.0079 0.0042 0.4662 -1.7379 -0.2880 -0.8728 0.3684 0.7238 40 FE2 2px 0.0007 -0.0212 0.0007 -0.0070 0.0067 -0.0388 -0.0702 0.1248 0.0798 0.0569 41 FE2 2pz -0.0043 0.0014 -0.0102 -0.0453 -0.0019 -0.0009 -0.0071 0.0004 0.0020 -0.0023 42 FE2 2pz -0.0527 0.0170 -0.1248 -0.5609 -0.0209 -0.0121 -0.1322 0.0088 0.0294 -0.0455 43 FE2 2pz 0.0625 -0.0222 0.1636 0.7930 0.0440 0.0249 0.2646 -0.0120 -0.1137 0.1224 44 FE2 2pz 0.1362 -0.0086 -0.3395 -1.7535 -0.2232 -0.1454 -1.0229 -0.1121 1.8248 -1.0759 45 FE2 2pz 0.0495 0.0067 -0.2369 -0.3818 -0.3082 -0.1127 -0.6434 -0.0746 0.4747 -0.0078 46 FE2 3d0 -0.0072 0.0000 0.0491 0.0819 0.0108 0.0063 0.0162 0.0124 -0.1074 0.0466 47 FE2 3d0 0.0418 -0.0032 -0.1768 -0.2555 -0.0576 -0.0302 -0.1015 -0.0553 0.5190 -0.2140 48 FE2 3d0 -0.0063 -0.0131 0.0988 -0.2952 0.1005 0.0042 -0.2373 0.1581 -0.5241 -0.1291 49 FE2 3d1+ -0.0003 0.0070 -0.0020 -0.0004 -0.0270 0.2444 -0.0142 0.0511 0.0205 -0.0014 50 FE2 3d1+ 0.0007 -0.0485 0.0075 -0.0005 0.0652 -0.9747 0.0487 -0.3657 -0.0977 0.0903 51 FE2 3d1+ -0.0366 -0.0609 -0.0487 0.0177 0.1741 0.4427 -0.2410 -0.3875 0.4008 0.5830 52 FE2 3d2+ 0.0069 0.0464 0.0014 0.0012 -0.0453 0.1173 -0.0110 -0.0147 0.0075 -0.0320 53 FE2 3d2+ -0.0209 -0.1432 -0.0058 -0.0026 0.1272 -0.4990 0.0434 -0.0425 -0.0414 0.1686 54 FE2 3d2+ 0.0198 0.0466 0.0341 -0.0146 0.1843 0.2574 -0.2560 -0.3729 0.2004 -0.2741 55 FE2 4f0 -0.2984 0.0858 -0.6985 -0.2152 -0.0217 -0.0087 -0.0393 0.0054 0.0043 0.0047 56 FE2 4f1+ -0.0197 -0.1193 -0.0069 -0.0142 0.0034 -0.0671 -0.0051 -0.0888 -0.0033 0.0542 57 FE2 4f2+ -0.0448 -0.3014 0.0032 0.0062 0.0389 -0.1005 -0.0111 -0.0851 0.0007 0.0264 58 FE2 4f3+ -0.2987 0.0840 -0.0591 -0.0540 -0.0079 -0.0037 -0.0186 -0.0013 0.0422 -0.0300 59 H1 1s 0.0025 0.0274 -0.0034 0.0089 0.0447 -0.0148 -0.4686 0.8457 -0.2399 0.5880 60 H1 1s 0.0087 -0.1040 -0.0110 0.0323 -0.1606 -0.3004 -0.1645 0.8080 0.0237 -1.2796 61 H23 1s -0.0005 -0.0263 -0.0078 0.0133 -0.0973 -0.0200 -1.0520 -0.6119 -0.9282 -0.4817 62 H23 1s 0.0891 0.0870 0.0241 0.0846 0.0720 0.2355 -0.6714 -0.6606 0.0642 1.3723 63 O1 1s 0.0050 0.0981 -0.0172 0.0242 0.3285 0.5905 -0.0922 0.0224 0.4259 0.1398 64 O1 1s 0.0451 0.0313 -0.0252 0.0486 0.5029 0.9167 -0.2121 0.0510 0.8267 0.4030 65 O1 2px -0.0064 0.0263 -0.0271 0.0243 -0.0071 0.0189 -0.1514 0.3772 0.0146 -0.2161 66 O1 2px -0.0206 -0.0202 0.0661 -0.0877 -0.2250 -0.2921 0.7101 -1.4998 -0.1174 0.5709 67 O1 2px 0.0221 -0.0344 0.0502 -0.1109 -0.3730 -0.2743 -0.0081 -0.3872 0.0908 0.4059 68 O1 2pz -0.0063 0.0259 -0.0554 -0.0604 -0.1156 0.1717 0.1054 0.1247 -0.2436 0.0229 69 O1 2pz 0.0447 -0.1095 0.0769 0.1029 0.5441 -0.6899 -0.5120 -0.3922 0.9606 -0.1027 70 O1 2pz 0.0309 0.0255 0.0243 -0.2676 -0.1030 -0.6513 -0.6493 -0.0255 0.4986 0.3525 71 O1 3d0 -0.0149 0.0055 0.0437 -0.0727 0.0520 0.0603 -0.1506 0.3592 -0.0492 0.1066 72 O1 3d1+ 0.0363 0.0135 -0.1184 0.0125 -0.3946 0.3203 0.1665 0.0210 -0.1792 0.0501 73 O1 3d2+ -0.0414 0.1209 -0.0542 0.0712 0.1412 0.2359 0.2283 -0.4762 0.1744 -0.1416 74 O23 1s 0.0202 -0.0578 -0.0098 0.0298 -0.5748 -0.6673 0.4326 -0.1077 0.1556 0.0600 75 O23 1s 0.1540 0.0014 -0.0083 0.0736 -0.9289 -1.0526 0.7299 -0.2090 0.2532 -0.0028 76 O23 2px 0.0250 0.0998 0.0264 -0.0147 -0.0872 -0.1039 0.2098 0.0648 0.1207 0.0752 77 O23 2px -0.0024 -0.2281 -0.0592 0.0651 0.1126 0.1632 -0.7695 -0.3050 -0.4454 -0.2011 78 O23 2px -0.0212 -0.0511 -0.0518 0.1384 0.2350 0.4063 -0.0888 -0.3687 0.1183 -0.0799 79 O23 2py -0.0026 -0.0361 0.0334 -0.0455 0.1167 0.1218 0.2723 0.3191 0.1114 -0.3958 80 O23 2py 0.1175 0.0999 -0.0624 0.1482 -0.5987 -0.5810 -1.0848 -1.2230 -0.5897 1.2279 81 O23 2py 0.0004 -0.0305 -0.0596 0.1771 -0.4623 -0.5168 0.0362 -0.1041 -0.0581 0.5740 82 O23 2pz -0.0358 -0.0296 -0.1263 -0.1174 0.1878 -0.1343 0.0042 -0.0940 -0.1966 0.1161 83 O23 2pz 0.1879 0.1015 0.2074 0.1867 -0.8222 0.5471 -0.1977 0.3079 0.7567 -0.5837 84 O23 2pz -0.0427 0.0637 -0.1160 -0.4581 -0.7302 0.3832 -0.7735 -0.1230 0.3915 -0.4250 85 O23 3d2- -0.1350 -0.2343 -0.1086 0.1107 -0.0404 -0.0994 0.5500 0.3594 0.4165 0.0812 86 O23 3d1- -0.0245 0.0732 0.2085 -0.0490 -0.5128 0.3279 -0.1165 0.0429 0.1263 -0.1849 87 O23 3d0 -0.0258 0.0053 0.0996 -0.1479 -0.0408 -0.0645 -0.2913 -0.2680 -0.3697 -0.1052 88 O23 3d1+ -0.0505 -0.0681 0.0990 -0.0204 -0.0070 0.0124 -0.1142 -0.0114 0.1229 -0.0828 89 O23 3d2+ 0.0176 -0.1992 0.0599 -0.0672 0.1221 0.2456 -0.3731 -0.0873 -0.1334 -0.1067 90 N12 1s -0.0061 -0.0097 0.0067 0.0079 0.0228 0.0185 0.0160 -0.0004 -0.0012 -0.0141 91 N12 2px -0.0138 0.0355 -0.0343 -0.0062 -0.0432 0.0240 0.1536 0.0072 -0.2741 -0.1277 92 N12 2px -0.0558 -0.0305 -0.0758 -0.0313 -0.0523 -0.1204 -0.1346 -0.0481 0.1397 0.1347 93 N12 2py -0.0272 0.0404 -0.0618 -0.0114 -0.0378 -0.0346 0.1001 0.0002 -0.0721 0.1711 94 N12 2py -0.1171 0.0760 -0.1840 -0.0255 -0.0638 0.1341 -0.1236 -0.0378 0.0600 -0.1790 95 N12 2pz -0.0220 0.0287 -0.0557 -0.0087 -0.0530 -0.0340 -0.1951 0.0496 0.2295 -0.1184 96 N12 2pz -0.0855 0.0335 -0.1612 0.0328 -0.0226 0.0730 0.0699 -0.0353 -0.0051 0.0901 97 N3 1s 0.0007 0.0091 0.0072 0.0039 -0.0058 -0.0112 0.0253 0.0067 -0.0139 0.0009 98 N3 2px 0.0100 0.0265 0.0147 0.0030 -0.1354 -0.0618 -0.0696 -0.0704 0.1006 0.1497 99 N3 2px 0.0431 0.0198 0.0658 0.0355 0.0574 0.0916 0.0804 -0.0481 -0.1388 0.0401 100 N3 2pz -0.0363 -0.0522 -0.0520 -0.0074 0.0815 0.0334 -0.0546 -0.0580 0.0105 0.0529 101 N3 2pz -0.0677 -0.0188 -0.0848 0.0284 0.0734 -0.0657 0.0949 0.0093 -0.0007 0.0297 102 N45 1s -0.0008 -0.0063 -0.0068 0.0146 0.0112 0.0148 -0.0068 -0.0075 0.0097 -0.0171 103 N45 2px 0.0032 0.0184 0.0025 0.0325 0.0047 -0.0994 -0.0250 -0.1154 0.0702 -0.0500 104 N45 2px -0.0170 -0.0357 -0.0092 0.3179 -0.0204 0.1912 -0.0165 -0.0141 -0.0541 0.1991 105 N45 2py 0.0054 0.0281 0.0045 0.0577 -0.0130 -0.0413 0.0240 0.0688 0.0506 0.0109 106 N45 2py 0.0038 0.0349 0.0264 0.5377 0.1133 -0.0700 -0.0462 -0.1107 -0.2423 -0.0669 107 N45 2pz -0.0044 -0.0198 -0.0014 -0.0646 0.0050 0.0302 -0.0237 -0.1119 0.1634 0.0001 108 N45 2pz -0.0124 0.0005 0.1071 -0.5258 -0.1068 0.0068 -0.0128 0.1306 -0.2832 -0.0687 109 N6 1s 0.0017 0.0059 -0.0032 0.0058 -0.0132 -0.0108 0.0042 0.0062 0.0045 0.0078 110 N6 2px 0.0035 0.0331 -0.0038 -0.0343 -0.0070 -0.0756 0.0175 0.0115 -0.0516 0.0765 111 N6 2px 0.0100 0.0272 0.0062 -0.3138 0.0001 -0.0135 -0.0755 -0.1860 0.2119 0.0427 112 N6 2pz 0.0024 0.0202 -0.0021 -0.0324 -0.0052 -0.0313 0.0206 0.0956 0.0379 -0.1344 113 N6 2pz -0.0172 0.0101 0.0350 -0.2408 0.1356 -0.0248 -0.0585 -0.0528 -0.0644 0.0352 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0543 -0.0336 0.0468 0.1585 -0.0413 -0.0357 -0.0236 0.0573 0.1302 -0.0588 2 FE1 1s 0.2967 -0.1860 0.2713 0.8776 -0.2351 -0.2151 -0.1380 0.3447 0.7974 -0.3656 3 FE1 1s -0.4168 0.2630 -0.4697 -1.1771 0.3386 0.3789 0.1990 -0.5329 -1.2023 0.6054 4 FE1 1s 0.6261 -0.7199 1.2542 2.9827 -0.9930 -1.2242 -0.7961 1.5927 4.5461 -1.2819 5 FE1 1s 1.3256 0.6367 -0.2818 2.4600 1.6035 -0.5341 1.5683 -1.1127 0.2223 1.5247 6 FE1 1s 0.1238 0.0382 -0.1359 0.4948 0.0262 -0.1866 0.0551 0.0380 0.0504 -0.0416 7 FE1 2px -0.0002 -0.0009 0.0000 0.0000 -0.0011 0.0002 -0.0033 -0.0004 -0.0008 -0.0051 8 FE1 2px -0.0139 0.0530 0.0299 0.0034 0.0226 0.0337 -0.0300 0.0084 -0.0008 0.1313 9 FE1 2px 0.0707 -0.0875 -0.0358 -0.0060 -0.0437 -0.0675 0.0620 0.0056 0.0022 -0.2565 10 FE1 2px -1.2148 0.0416 -0.4042 -0.0059 -0.1381 0.2355 0.2313 -0.3554 0.0176 1.1350 11 FE1 2px 0.0599 0.1906 0.1184 -0.0130 0.0329 0.0952 0.2586 0.0398 0.0557 0.5537 12 FE1 2pz -0.0026 0.0001 0.0000 -0.0030 0.0004 0.0010 0.0006 0.0001 0.0033 -0.0013 13 FE1 2pz -0.0495 -0.0118 0.0033 -0.1205 -0.0195 -0.0267 -0.0184 -0.0225 -0.0177 0.0475 14 FE1 2pz 0.1220 0.0117 0.0261 0.2595 0.0246 0.0040 0.0307 0.0659 0.0633 -0.1321 15 FE1 2pz -1.1612 0.0840 -0.4448 -1.7789 0.2209 1.0217 0.0707 -0.6965 -1.1551 1.1154 16 FE1 2pz -0.5520 -0.2742 0.5055 -0.7751 -0.3427 0.5319 -0.3539 0.2330 0.1330 -0.1655 17 FE1 3d0 -0.0241 0.0103 -0.0586 -0.0131 -0.0015 0.0117 -0.0054 0.0006 -0.0010 0.0012 18 FE1 3d0 0.1812 -0.0233 0.1720 0.1217 -0.0090 -0.0835 0.0103 0.0105 0.0219 -0.0195 19 FE1 3d0 0.2585 0.1042 -0.3495 0.7551 -0.0399 -0.6963 0.0266 0.3348 0.0726 -0.7378 20 FE1 3d1+ -0.0814 0.0372 -0.0234 0.0060 0.0788 -0.0030 0.0459 -0.0293 0.0176 -0.0351 21 FE1 3d1+ 0.4694 -0.1519 0.1380 -0.0174 -0.3003 0.0069 -0.3049 0.1410 -0.0740 0.1927 22 FE1 3d1+ 0.2955 0.3145 0.0408 0.0987 1.0800 -0.2336 0.3043 0.5104 0.1207 -0.5615 23 FE1 3d2+ -0.0242 0.0020 -0.0410 0.0110 0.0376 -0.0155 -0.0518 0.0033 0.0029 0.0222 24 FE1 3d2+ -0.0150 0.0019 0.1215 -0.0501 -0.1653 0.0626 0.2644 -0.0382 -0.0099 -0.1311 25 FE1 3d2+ -0.6978 0.1755 -0.5356 0.2052 0.7948 -0.0975 -0.3801 0.0728 0.0681 0.2429 26 FE1 4f0 -0.0486 -0.0275 0.0917 -0.0328 -0.0087 0.0193 -0.0073 0.0148 0.0405 -0.0204 27 FE1 4f1+ -0.0588 -0.0004 -0.0084 -0.0041 -0.0179 0.0101 0.0084 -0.0158 -0.0043 0.0186 28 FE1 4f2+ 0.1073 -0.0261 0.0410 -0.0039 0.0081 -0.0017 0.0017 0.0036 0.0037 0.0088 29 FE1 4f3+ 0.0181 -0.0086 0.0445 0.0042 -0.0047 -0.0130 0.0019 0.0123 0.0035 -0.0304 30 FE2 1s -0.1529 -0.0414 0.1325 -0.1508 -0.0022 0.0853 -0.0130 0.0119 0.1143 -0.0009 31 FE2 1s -0.8406 -0.2316 0.7391 -0.8389 -0.0119 0.4687 -0.0752 0.0718 0.7047 -0.0047 32 FE2 1s 1.2195 0.3500 -1.1025 1.1629 0.0113 -0.5710 0.1043 -0.1082 -1.0421 -0.0042 33 FE2 1s -2.5239 -0.8028 2.3746 -2.8228 -0.3373 1.2435 -0.5744 0.5270 3.6686 0.1597 34 FE2 1s -0.9707 -0.2276 -0.1763 -2.6288 -0.9567 0.1643 -0.8636 0.3424 -3.4606 -1.3379 35 FE2 1s -0.0742 -0.0296 0.0188 -0.4985 -0.0573 0.1822 -0.0962 -0.0512 -0.0563 0.0641 36 FE2 2px 0.0038 0.0009 0.0020 0.0002 0.0021 -0.0001 -0.0023 -0.0026 0.0007 0.0065 37 FE2 2px 0.0246 0.0353 0.0132 0.0009 0.0337 -0.0143 -0.0644 0.0878 -0.0129 -0.1213 38 FE2 2px -0.0579 -0.0892 -0.0458 -0.0016 -0.0895 0.0253 0.1316 -0.1599 0.0210 0.2354 39 FE2 2px 0.2485 0.6946 0.3782 -0.0116 0.4767 -0.1300 -0.1032 0.5588 -0.0235 -1.1077 40 FE2 2px -0.0176 -0.0721 -0.1175 -0.0278 -0.1762 -0.0854 0.0394 0.4197 -0.1040 -0.6709 41 FE2 2pz -0.0040 -0.0009 0.0028 -0.0029 0.0003 -0.0002 0.0003 -0.0008 -0.0018 0.0001 42 FE2 2pz -0.0802 -0.0167 0.0502 -0.1007 0.0066 0.0947 -0.0007 -0.0002 0.0033 0.0023 43 FE2 2pz 0.2213 0.0557 -0.1654 0.2360 -0.0148 -0.1629 0.0027 0.0000 -0.0299 -0.0056 44 FE2 2pz -2.0581 -0.5426 1.4804 -2.0058 -0.0258 0.5032 -0.1734 -0.0657 0.5696 0.4432 45 FE2 2pz -0.1314 0.0014 -0.3250 -1.1991 -0.2300 -0.0188 -0.2781 -0.0759 -0.8838 -0.0834 46 FE2 3d0 0.0880 0.0303 -0.0720 -0.0191 -0.0056 0.0151 -0.0021 0.0075 0.0174 -0.0094 47 FE2 3d0 -0.3927 -0.1185 0.2638 -0.0056 0.0265 -0.0370 -0.0013 -0.0506 -0.0549 0.0849 48 FE2 3d0 -0.0966 0.1569 0.0938 -1.6707 0.0215 0.3347 0.1041 -0.0108 -0.0534 0.1710 49 FE2 3d1+ 0.0199 -0.0440 -0.0141 -0.0053 0.0429 -0.0039 -0.0178 0.0355 -0.0038 -0.0293 50 FE2 3d1+ -0.1283 0.2129 0.0543 0.0121 -0.1551 0.0158 0.1768 -0.1471 0.0332 0.1715 51 FE2 3d1+ 0.2532 0.0595 0.1506 0.0063 1.4410 -0.1282 -0.4070 0.0902 0.1364 -0.8309 52 FE2 3d2+ 0.0277 0.0682 0.0354 0.0099 -0.0639 0.0029 -0.0362 -0.0165 -0.0106 -0.0145 53 FE2 3d2+ -0.1369 -0.2217 -0.1269 -0.0383 0.2636 -0.0110 0.1893 0.0229 0.0571 0.0699 54 FE2 3d2+ 0.4910 1.0091 0.5319 0.0884 -0.8236 0.0325 -0.4882 0.3438 -0.1891 0.0461 55 FE2 4f0 0.0228 0.0229 -0.0655 -0.0567 0.0019 0.0134 0.0015 -0.0138 -0.0399 0.0147 56 FE2 4f1+ -0.0214 0.0194 0.0049 -0.0035 0.0396 0.0008 0.0101 0.0020 0.0035 -0.0040 57 FE2 4f2+ -0.0040 0.0766 0.0273 0.0045 0.0210 0.0003 -0.0065 0.0019 0.0051 0.0049 58 FE2 4f3+ -0.0535 -0.0197 0.0561 -0.0033 0.0062 -0.0064 0.0057 -0.0009 -0.0047 -0.0002 59 H1 1s -0.2498 0.3180 0.3117 0.1356 0.1745 -0.2549 -0.2228 -0.1054 -0.1485 0.1991 60 H1 1s 1.1629 -0.3391 -0.5904 0.4168 0.2175 1.2240 -0.3971 0.0715 -0.8039 -0.1911 61 H23 1s 0.2175 -0.5412 0.2158 0.1583 -0.0134 -0.5646 0.2920 -0.1276 -0.2850 0.0502 62 H23 1s -0.4386 0.9390 -1.4624 0.8407 0.1766 2.3333 0.8738 -0.6624 -1.3338 0.3123 63 O1 1s 0.3554 -0.0522 -0.5145 -0.2556 -0.4017 -0.3813 0.3750 0.1077 -0.0060 0.1751 64 O1 1s 0.6361 -0.1144 -1.0046 -0.4637 -0.8233 -0.7745 0.9222 0.1618 -0.0307 0.4437 65 O1 2px 0.3277 -0.0589 -0.1373 0.1289 0.0588 0.2402 -0.1788 0.0110 -0.1352 0.0474 66 O1 2px -1.1860 0.0383 0.6230 -0.4811 -0.1893 -0.7585 0.6549 0.0173 0.8066 -0.3206 67 O1 2px -0.2540 -0.4793 0.3479 -0.1448 -0.2280 -0.0834 0.0889 0.0705 1.4256 -0.0407 68 O1 2pz -0.1106 -0.1084 -0.1605 -0.1232 -0.1205 0.0228 -0.0004 0.0134 -0.0655 -0.2653 69 O1 2pz 0.2854 0.3073 0.5410 0.1505 0.4017 -0.0207 -0.0442 -0.0160 0.1783 0.7907 70 O1 2pz -0.1010 -0.1826 -0.1794 -0.6060 -1.3893 -0.0555 -0.3516 0.5561 -0.8549 -2.7468 71 O1 3d0 0.0278 -0.0243 0.1126 0.0415 0.0598 -0.0462 -0.0700 -0.0857 -0.1050 0.0002 72 O1 3d1+ 0.0948 0.0466 -0.0317 0.2200 0.0095 -0.0587 0.0437 -0.0133 0.0469 0.0721 73 O1 3d2+ 0.1331 -0.1237 -0.1934 -0.0889 -0.0550 0.0175 0.0487 -0.0343 -0.0701 -0.0159 74 O23 1s 0.2401 0.5287 -0.7835 -0.4236 0.2494 -0.5396 -0.5400 -0.1005 -0.0018 0.2242 75 O23 1s 0.4971 1.0012 -1.5134 -0.7322 0.5556 -1.0608 -1.2453 -0.2582 -0.0896 0.5351 76 O23 2px 0.0819 -0.3943 0.2496 -0.1447 0.1813 -0.1905 -0.2458 -0.2982 0.1456 -0.0558 77 O23 2px -0.0649 1.0557 -1.0028 0.4981 -0.4033 0.6408 0.8317 0.6817 -0.7972 0.3365 78 O23 2px 0.3875 -0.2547 -0.4068 0.2240 0.4850 0.0106 -0.3162 -1.7226 -1.1582 0.4679 79 O23 2py 0.0436 -0.0078 0.3700 -0.1878 -0.1248 -0.4140 -0.1411 0.3455 0.1583 -0.0612 80 O23 2py -0.0523 0.1872 -1.5893 0.6823 0.4888 1.3398 0.6597 -1.3403 -1.0766 0.4134 81 O23 2py 0.2092 0.1469 -0.6681 0.0451 0.2341 0.1302 1.0571 -0.2462 -2.3182 0.3000 82 O23 2pz 0.3442 0.1909 0.1045 -0.2392 0.0450 0.0669 -0.0344 0.0407 -0.0258 0.0690 83 O23 2pz -1.3750 -0.5664 -0.2425 0.2778 -0.0989 -0.0112 0.1698 -0.2838 0.0547 0.0199 84 O23 2pz -0.0954 0.2356 -0.0509 -0.9825 0.6411 0.1805 -0.2969 0.1426 -0.6726 0.4918 85 O23 3d2- 0.0716 0.1731 -0.1875 -0.1090 -0.0010 0.0400 0.0053 0.0047 -0.1220 0.0486 86 O23 3d1- -0.2474 0.0329 0.1288 -0.3851 -0.0231 0.1805 0.0461 -0.0914 -0.0569 0.1641 87 O23 3d0 -0.0430 -0.0360 0.1059 0.0747 0.0390 -0.0993 0.1552 -0.0001 -0.2192 -0.0024 88 O23 3d1+ -0.1362 -0.0118 0.0398 -0.2134 0.1496 0.0728 0.0082 -0.0381 -0.0094 0.0374 89 O23 3d2+ 0.1349 -0.2938 0.1035 0.0534 -0.0839 -0.0382 0.0828 0.0063 0.0691 0.0019 90 N12 1s 0.0077 0.0071 0.0016 0.0203 0.0098 -0.0033 0.0102 -0.0061 -0.0406 -0.0186 91 N12 2px -0.3097 0.0090 -0.0767 0.0385 0.1409 0.0536 -0.4469 -0.0698 -0.0181 0.2172 92 N12 2px -0.0299 -0.2108 0.0192 0.1020 -0.3025 0.0125 -0.5089 -0.1859 0.0942 0.3956 93 N12 2py 0.1940 -0.1204 0.3558 -0.0785 -0.1623 0.2108 0.2357 0.1081 -0.1182 0.0166 94 N12 2py -0.2684 -0.0301 -0.0970 0.2594 0.0734 -0.0662 -0.0517 0.3888 0.1446 -0.1989 95 N12 2pz 0.0393 0.1506 -0.2289 -0.0085 0.1708 -0.2209 0.1781 -0.1051 0.1158 -0.1539 96 N12 2pz -0.0189 0.0168 -0.1863 -0.1822 -0.2360 -0.0603 -0.1577 -0.2233 0.0385 -0.0773 97 N3 1s -0.0088 0.0064 0.0096 0.0075 0.0217 0.0100 0.0221 -0.0169 -0.0122 0.0229 98 N3 2px -0.0135 -0.1247 -0.0940 -0.0070 -0.2755 -0.0391 -0.3180 0.2125 -0.1769 0.1429 99 N3 2px -0.0821 -0.1172 -0.1785 -0.1102 -0.0983 0.0157 -0.3293 0.1204 -0.2207 0.2334 100 N3 2pz -0.0585 -0.0777 -0.0565 -0.0113 -0.1466 -0.0038 -0.2100 0.0534 -0.0995 0.1063 101 N3 2pz 0.0942 0.0352 0.0258 -0.0755 0.0950 -0.0122 0.0272 0.2775 -0.0018 -0.0589 102 N45 1s -0.0026 0.0127 0.0067 -0.0256 0.0018 0.0153 0.0022 0.0037 -0.0646 0.0213 103 N45 2px 0.0390 0.2776 0.2578 0.1425 -0.0099 0.0366 -0.3414 -0.2038 -0.1919 -0.3855 104 N45 2px 0.0547 -0.0719 0.0792 -0.1934 0.4558 0.0925 -0.3235 -0.2625 0.0724 -0.6677 105 N45 2py -0.1677 -0.3178 0.0145 0.1272 0.1811 0.0077 0.2334 0.3814 -0.2185 0.1335 106 N45 2py 0.1674 0.3454 0.2383 -0.3482 -0.1854 0.2171 0.0105 0.5130 0.0377 0.2559 107 N45 2pz -0.1246 -0.0629 0.2499 0.1314 0.3018 0.0699 -0.0750 0.3183 -0.2983 -0.1171 108 N45 2pz -0.0129 -0.0143 0.0870 -0.2911 -0.2463 0.1531 0.1337 0.3769 -0.5043 -0.1400 109 N6 1s -0.0090 -0.0083 -0.0011 -0.0140 0.0065 0.0067 0.0049 0.0009 -0.0308 -0.0277 110 N6 2px 0.0578 -0.0463 -0.0985 -0.1326 0.1579 0.0091 -0.0213 0.1806 0.0881 0.0573 111 N6 2px 0.1343 0.1960 0.1244 0.1898 0.0855 -0.0738 -0.2000 0.1807 -0.1386 -0.0434 112 N6 2pz -0.1369 -0.0485 0.0501 0.1012 -0.2934 0.0009 0.1349 -0.2561 -0.0628 -0.0078 113 N6 2pz -0.0004 0.0687 0.0688 -0.0852 0.1364 0.0182 -0.0596 -0.2090 -0.1233 -0.1963 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1100 0.0269 -0.0388 -0.0480 0.0061 0.0048 0.0477 -0.0227 0.0066 -0.0048 2 FE1 1s -0.6898 0.1704 -0.2461 -0.3064 0.0431 0.0294 0.3493 -0.1998 0.0379 0.0664 3 FE1 1s 1.1468 -0.3086 0.4685 0.5543 -0.0506 -0.0643 -0.5660 0.2952 -0.1354 -0.0970 4 FE1 1s -2.4396 0.2875 0.0758 -0.2622 -0.1862 -0.2525 0.3863 -1.4169 1.2863 -0.4221 5 FE1 1s 3.8598 -0.3851 -0.8577 -1.3975 -2.4753 3.3704 -5.8307 15.6097 -0.4607 -1.1106 6 FE1 1s -0.1342 0.0353 0.0333 -0.0328 -0.1474 0.2028 -0.1077 0.8205 0.7351 0.4765 7 FE1 2px 0.0010 0.0009 -0.0055 0.0069 0.0062 0.0003 -0.0025 0.0033 -0.0016 0.0015 8 FE1 2px -0.0193 -0.0097 0.1434 -0.1572 -0.0438 0.0049 0.0202 -0.0104 0.0070 -0.0008 9 FE1 2px 0.0338 0.0221 -0.3380 0.3620 0.0919 -0.0024 -0.0565 0.0207 -0.0204 0.0032 10 FE1 2px -0.2839 -0.6180 1.6185 -1.8037 -0.4057 0.2942 0.3766 -0.1604 0.1877 0.1143 11 FE1 2px -0.0653 -0.0631 0.4635 -0.4396 0.0189 0.5537 0.0405 -0.1573 0.0773 -0.0069 12 FE1 2pz -0.0014 0.0009 -0.0015 -0.0014 -0.0048 0.0039 -0.0057 0.0200 0.0288 -0.0602 13 FE1 2pz 0.0873 -0.0453 0.0832 0.0781 0.0393 -0.0365 0.0100 -0.0912 -0.0812 0.0415 14 FE1 2pz -0.2474 0.1213 -0.2280 -0.2200 -0.0865 0.0944 0.0144 0.2362 0.2346 -0.1432 15 FE1 2pz 2.2102 -0.7087 0.9023 0.9182 0.6624 -0.4037 -0.0424 -1.4159 -3.0688 0.7297 16 FE1 2pz -0.3904 -0.0424 0.3241 0.4737 0.5517 -0.8762 0.7431 -3.9523 -0.9216 -1.2113 17 FE1 3d0 -0.0084 -0.0007 -0.0042 -0.0073 0.0073 0.0083 0.0730 0.0042 0.0304 -0.0012 18 FE1 3d0 -0.0245 0.0096 0.0622 0.0441 -0.0681 -0.0450 -0.4443 0.0102 -0.1079 0.0297 19 FE1 3d0 -1.4203 0.3752 -0.7154 -0.3045 0.2380 0.2923 3.6166 -0.2171 3.3090 -0.5680 20 FE1 3d1+ 0.0075 -0.0044 -0.0056 0.0125 -0.0365 -0.0197 0.0071 -0.0074 -0.0052 -0.0006 21 FE1 3d1+ -0.0539 0.0451 0.0042 -0.0196 0.2295 0.0626 -0.0151 0.0485 0.0278 0.0192 22 FE1 3d1+ 0.3602 0.5708 -1.5649 1.4270 -1.9365 0.0793 -0.1629 -0.4326 -0.2486 0.1722 23 FE1 3d2+ -0.0131 -0.0003 -0.0306 0.0155 -0.0689 -0.0253 0.0118 -0.0053 -0.0058 0.0028 24 FE1 3d2+ 0.0522 -0.0119 0.1633 -0.0946 0.3884 0.1618 -0.0887 0.0264 0.0322 -0.0325 25 FE1 3d2+ 0.1876 -0.0339 0.0183 -0.2291 -2.6107 -0.9356 0.7406 -0.2717 -0.1786 0.2683 26 FE1 4f0 -0.0297 0.0161 -0.0410 -0.0416 0.0007 -0.0038 -0.0172 -0.0158 -0.0164 -0.0149 27 FE1 4f1+ -0.0011 -0.0046 0.0376 -0.0363 0.0076 -0.0077 0.0107 0.0041 0.0034 0.0062 28 FE1 4f2+ -0.0123 -0.0022 -0.0567 0.0524 0.0037 0.0090 -0.0143 -0.0026 -0.0038 -0.0001 29 FE1 4f3+ -0.0542 0.0263 -0.0538 -0.0507 -0.0026 0.0115 0.0206 0.0211 0.0151 -0.0033 30 FE2 1s 0.0298 0.0002 -0.0460 -0.0418 -0.0023 0.0143 0.0036 0.0414 -0.0203 -0.0080 31 FE2 1s 0.1881 0.0007 -0.2922 -0.2675 -0.0220 0.1039 0.0136 0.3723 -0.1818 0.0407 32 FE2 1s -0.3186 -0.0085 0.5260 0.4914 0.0028 -0.1630 -0.0686 -0.5673 0.3625 -0.0472 33 FE2 1s 0.7922 -0.3509 0.2161 0.0351 -0.3770 0.0101 -1.7044 0.8315 -1.4440 -0.2611 34 FE2 1s -3.5033 0.6959 -0.2041 0.5721 2.7863 -3.2034 6.5565 -15.6068 0.6787 -0.4500 35 FE2 1s 0.1600 -0.0481 -0.0080 0.0470 0.1579 -0.2068 0.1210 -0.7197 -0.7803 0.2891 36 FE2 2px -0.0044 -0.0079 0.0002 -0.0032 -0.0035 0.0083 0.0014 -0.0028 0.0013 0.0007 37 FE2 2px 0.0892 0.1819 -0.0018 0.0500 0.0367 -0.0424 -0.0116 0.0109 -0.0029 0.0008 38 FE2 2px -0.1809 -0.4093 -0.0005 -0.1083 -0.0864 0.0930 0.0258 -0.0279 0.0091 0.0004 39 FE2 2px 0.6997 1.7807 -0.4225 0.8932 0.5324 -0.2143 -0.3081 0.1373 -0.0939 -0.0111 40 FE2 2px 0.3454 0.4046 -0.0305 0.1722 0.4711 0.1852 -0.1902 0.0471 0.0159 -0.0403 41 FE2 2pz 0.0000 0.0000 0.0022 0.0017 -0.0042 0.0032 -0.0094 0.0307 0.0306 0.0624 42 FE2 2pz 0.0298 0.0109 -0.0877 -0.0734 0.0425 -0.0124 0.0722 -0.0977 -0.0806 -0.0401 43 FE2 2pz -0.0805 -0.0306 0.2430 0.2115 -0.1059 0.0194 -0.1970 0.2280 0.2346 0.1488 44 FE2 2pz 1.2529 -0.1505 -0.7874 -0.7656 0.6449 -0.2946 0.3213 -1.8134 -2.7103 -0.8711 45 FE2 2pz -0.3314 0.0755 -0.2857 -0.0884 0.7889 -0.7285 1.6983 -3.3651 -1.2365 1.2233 46 FE2 3d0 -0.0203 0.0102 -0.0138 -0.0110 -0.0061 0.0219 0.0186 0.0379 -0.0522 -0.0087 47 FE2 3d0 0.1924 -0.0790 0.0835 0.0720 0.0480 -0.1338 -0.1158 -0.2532 0.2396 0.0554 48 FE2 3d0 0.2417 0.1916 -0.6637 -0.6994 0.0117 0.9781 0.4871 1.9511 -4.2854 -0.5910 49 FE2 3d1+ 0.0192 0.0175 0.0053 -0.0002 -0.0129 0.0328 -0.0019 -0.0087 -0.0042 0.0034 50 FE2 3d1+ -0.1068 -0.0636 -0.0496 0.0282 0.0949 -0.1419 -0.0061 0.0405 0.0194 -0.0225 51 FE2 3d1+ 0.7852 1.8472 -0.1352 0.5334 -0.8241 1.1790 -0.1759 -0.4563 -0.0448 0.1095 52 FE2 3d2+ -0.0064 -0.0240 -0.0154 0.0098 0.0165 -0.0740 0.0069 0.0259 -0.0054 -0.0040 53 FE2 3d2+ 0.0307 0.1262 0.0663 -0.0376 -0.0886 0.4237 -0.0459 -0.1465 0.0318 0.0198 54 FE2 3d2+ -0.2218 0.0019 -0.2641 0.3071 1.0376 -2.5456 0.2029 0.8678 -0.1500 -0.1528 55 FE2 4f0 0.0149 -0.0102 0.0352 0.0350 0.0001 -0.0001 -0.0009 0.0019 -0.0281 0.0106 56 FE2 4f1+ 0.0068 0.0324 0.0005 0.0080 -0.0033 -0.0041 -0.0002 -0.0005 -0.0021 0.0019 57 FE2 4f2+ 0.0110 0.0539 0.0104 0.0029 0.0102 -0.0029 -0.0008 0.0026 0.0007 -0.0020 58 FE2 4f3+ 0.0097 0.0088 -0.0497 -0.0464 0.0129 0.0053 0.0304 -0.0028 -0.0153 -0.0043 59 H1 1s 0.1134 0.0027 0.1533 0.0519 -0.1545 -0.3945 -0.1521 -0.0439 0.0258 0.0449 60 H1 1s 0.3427 0.2388 0.1845 -0.0995 0.3079 0.2645 -0.0730 0.0065 0.0536 0.2960 61 H23 1s 0.3160 -0.1902 0.2131 0.2320 0.1093 0.1296 -0.6132 -0.2549 0.1536 -0.0831 62 H23 1s 0.0256 -0.1181 -0.3388 0.1586 -0.0627 -0.2471 0.1588 0.1622 -0.1114 1.2170 63 O1 1s -0.1034 -0.7509 -0.0178 1.0077 -0.0665 0.4124 -0.1076 -0.0458 -0.0383 -0.1205 64 O1 1s -0.1938 -1.7860 -0.1401 2.3587 -0.1951 0.8389 -0.4802 -0.2097 -0.0626 -0.2395 65 O1 2px 0.0880 -0.0166 0.1307 0.1076 -0.0341 -0.0953 -0.0834 -0.0192 0.0001 0.0400 66 O1 2px -0.4820 0.2346 -0.6152 -0.7353 0.1801 0.4792 0.5225 0.1222 -0.0205 -0.2604 67 O1 2px -0.5826 -0.3549 -0.2123 0.3580 -0.2282 0.2501 0.0792 -0.0561 -0.1454 -0.6641 68 O1 2pz -0.1031 -0.0894 0.1043 -0.0620 -0.0253 -0.0445 0.0102 -0.0308 0.0590 0.0136 69 O1 2pz 0.5372 0.4163 -0.4859 0.4070 0.1593 0.1345 -0.0754 0.1513 -0.2750 -0.0624 70 O1 2pz -1.2854 0.0841 0.1118 0.6318 2.1843 -1.8808 1.4094 -2.3805 2.7734 -0.0271 71 O1 3d0 -0.0094 0.0154 -0.0705 -0.0663 0.0438 0.0549 0.0098 0.0149 0.0026 0.0038 72 O1 3d1+ -0.1114 -0.0432 0.0589 -0.0825 -0.0384 0.0397 0.0191 0.0340 0.0450 -0.0005 73 O1 3d2+ 0.0082 0.0117 0.0186 -0.0046 0.0601 0.0974 0.0125 0.0172 -0.0008 0.0274 74 O23 1s 0.3999 0.2460 1.8018 0.7578 -0.1529 -0.3440 0.3121 0.1806 -0.0692 -0.2636 75 O23 1s 1.1058 0.5812 4.2057 1.6259 -0.2953 -0.9154 0.3076 0.2240 -0.0453 -0.6226 76 O23 2px -0.1160 0.0988 -0.0505 -0.1583 0.0068 -0.0788 0.1338 0.0670 -0.0124 -0.0552 77 O23 2px 0.5584 -0.4994 0.4103 0.8566 -0.1415 0.0257 -0.6758 -0.2864 0.0636 0.3416 78 O23 2px -0.4037 -0.8617 -1.2744 0.6036 -1.3223 -2.9331 0.4952 0.5519 -0.2850 0.9000 79 O23 2py -0.0795 0.0500 -0.2251 -0.1961 -0.0103 0.0437 0.1706 0.0363 -0.0224 -0.0302 80 O23 2py 0.7001 -0.2311 1.4548 1.0403 0.1374 -0.1209 -1.0377 -0.2801 0.1538 0.3180 81 O23 2py 0.7206 0.1769 -0.0619 -0.3661 0.9787 1.7214 -0.7570 -0.3674 0.3018 1.7687 82 O23 2pz -0.3867 0.1980 -0.0276 0.1412 -0.0241 0.0131 -0.0345 -0.1046 0.1094 0.0309 83 O23 2pz 1.4785 -0.8832 0.2487 -0.6017 0.0673 -0.0461 0.1750 0.4186 -0.4910 -0.1316 84 O23 2pz -3.9160 0.8882 0.3145 0.5050 -1.1997 -0.2622 3.5269 -6.9915 5.6318 0.6509 85 O23 3d2- -0.0382 -0.1136 -0.1339 0.0975 -0.0871 -0.1182 0.0616 0.0479 -0.0355 0.0618 86 O23 3d1- 0.0593 -0.1278 0.0739 -0.0767 0.0979 -0.0615 -0.0083 -0.0580 -0.0685 -0.0106 87 O23 3d0 0.0265 0.0471 -0.1515 -0.1327 -0.0116 -0.0363 0.0389 0.0341 -0.0047 0.0202 88 O23 3d1+ 0.1014 0.0530 -0.0227 0.0373 -0.1612 0.0874 0.0122 -0.1109 -0.0478 0.0169 89 O23 3d2+ -0.0771 -0.1899 -0.1955 0.1339 -0.0636 -0.0752 -0.0309 -0.0115 -0.0116 -0.0289 90 N12 1s 0.0223 0.0219 -0.0638 0.0035 -0.0188 0.0500 -0.0598 0.1683 0.1044 -0.6429 91 N12 2px 0.0124 0.0041 -0.3470 0.5158 0.4456 0.2397 -0.0058 0.0478 0.0337 0.0047 92 N12 2px -0.4160 -0.0318 0.0242 0.0402 1.1866 0.3794 0.4256 -0.1591 0.3463 -0.1033 93 N12 2py 0.4058 -0.0655 0.1436 0.0756 -0.3004 0.0149 0.2881 0.0351 0.0354 -0.1033 94 N12 2py 0.0691 0.0402 -0.0086 -0.0515 -0.8701 -0.2891 1.2443 -0.5895 0.3363 0.2222 95 N12 2pz -0.3428 0.0497 0.0092 -0.3240 0.0281 -0.0945 -0.5227 0.0460 -0.1821 -0.1842 96 N12 2pz -0.4693 -0.0357 0.4687 -0.4431 0.4251 -0.4137 -0.8280 -0.5098 -0.3913 0.7544 97 N3 1s 0.0054 -0.0125 0.0275 -0.0474 0.0066 -0.0125 -0.0016 0.0768 0.0501 -0.2779 98 N3 2px -0.0568 0.0936 -0.1499 -0.1185 -0.2797 0.0750 -0.2172 0.0374 0.0342 -0.1835 99 N3 2px 0.1232 0.0390 0.0309 -0.1358 -0.5051 -0.0163 -0.4247 0.1849 -0.2093 0.3066 100 N3 2pz 0.0073 0.0198 0.0093 -0.1010 -0.1047 -0.0243 -0.0700 0.1045 0.0008 -0.2006 101 N3 2pz -0.0309 0.1608 -0.3099 0.2983 -0.4329 0.0996 -0.4967 -0.5509 -0.2898 0.6026 102 N45 1s -0.0393 -0.0216 -0.0218 -0.0421 0.0415 0.0052 0.0812 -0.2128 -0.0862 -0.4582 103 N45 2px -0.1358 -0.5710 0.1206 -0.0401 -0.2017 0.3969 0.0081 -0.0904 -0.0730 0.0121 104 N45 2px 0.1669 -0.0030 0.0675 -0.0626 -0.4757 1.0914 -0.1176 0.3001 -0.3941 0.0169 105 N45 2py -0.3404 0.0917 0.1947 0.1663 0.1406 -0.1480 0.0345 0.1624 -0.0553 -0.0871 106 N45 2py -0.3350 0.0679 -0.0605 0.0290 0.3237 -0.5979 0.0198 1.2031 -0.8297 0.0484 107 N45 2pz -0.3565 -0.2017 0.2737 0.1412 0.0055 0.0483 0.0025 0.3610 -0.2784 0.0920 108 N45 2pz -0.8558 -0.3282 0.1008 -0.0420 0.3101 0.0344 0.5066 -0.1107 -0.6646 -0.6045 109 N6 1s 0.0100 0.0416 -0.0223 0.0043 0.0155 -0.0378 0.0349 -0.1102 -0.0357 -0.2605 110 N6 2px 0.1151 -0.2872 -0.0866 -0.1643 0.1134 -0.0206 -0.0372 -0.0100 0.0700 0.0102 111 N6 2px 0.0915 -0.0459 -0.0039 0.0573 0.2736 -0.5215 0.0440 -0.4063 0.3887 -0.0150 112 N6 2pz -0.1419 0.2827 0.0858 0.1770 -0.1482 0.1215 0.0102 0.0870 -0.1581 0.0907 113 N6 2pz -0.2092 0.6304 0.0129 0.1650 -0.2898 0.3147 0.2617 -0.1580 -0.3526 -0.3172 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0002 0.0004 0.0000 0.0070 -0.0107 -0.0032 0.0053 0.0014 -0.0041 0.0137 2 FE1 1s 0.0363 -0.0228 0.0366 -0.1405 0.0140 -0.0031 -0.0308 -0.0167 0.0366 -0.0511 3 FE1 1s -0.0678 0.0430 -0.0709 0.2661 -0.0194 0.0164 0.0783 0.0416 -0.0832 0.1273 4 FE1 1s 0.1913 -0.0679 0.1709 -0.4633 -0.5983 -0.3169 -0.6258 -0.2163 0.8635 -0.5435 5 FE1 1s -1.1819 0.2485 -1.2730 5.8664 0.7085 -1.4153 -0.8012 -0.9099 -4.5150 1.4073 6 FE1 1s 0.0130 -0.0982 0.0363 0.0110 0.4794 -0.0053 -0.0416 -0.1405 -0.2414 -0.0824 7 FE1 2px -0.0230 0.0145 0.0220 -0.0044 0.0082 -0.0485 0.0166 -0.0338 -0.0001 0.0923 8 FE1 2px -0.0004 -0.0046 -0.0128 0.0000 -0.0018 -0.0010 0.0017 -0.0034 -0.0011 0.0225 9 FE1 2px -0.0181 0.0213 0.0622 -0.0048 0.0159 -0.0566 0.0244 -0.0367 0.0075 0.0612 10 FE1 2px -0.2089 -0.1801 -0.6589 0.0016 -0.1211 -0.0041 -0.1421 0.2250 -0.0846 -0.3036 11 FE1 2px 0.5278 -0.1047 0.2511 0.0813 0.0288 0.2484 -0.0020 0.0546 0.1416 -0.0864 12 FE1 2pz -0.0074 0.0002 -0.0013 0.0304 -0.0563 -0.0229 -0.0029 -0.0107 -0.0450 -0.0005 13 FE1 2pz 0.0037 0.0065 -0.0004 0.0052 -0.0010 0.0075 0.0130 0.0009 -0.0106 0.0030 14 FE1 2pz -0.0184 -0.0187 -0.0023 0.0160 -0.0608 -0.0522 -0.0494 -0.0173 -0.0271 -0.0096 15 FE1 2pz 0.2193 0.2623 0.1164 -0.1893 0.6109 0.4507 0.5391 0.0746 -0.2131 -0.1081 16 FE1 2pz -0.0086 0.2401 0.0631 -0.5088 -1.1047 0.3072 0.6368 0.5357 0.6263 0.2198 17 FE1 3d0 -0.0003 0.0012 -0.0042 0.0094 -0.0047 0.0025 -0.0018 0.0022 0.0060 0.0010 18 FE1 3d0 -0.0025 -0.0009 0.0193 -0.0368 0.0255 -0.0398 -0.0215 -0.0258 -0.0576 -0.0208 19 FE1 3d0 0.1726 -0.4346 0.0317 -0.5337 -0.3561 1.0661 0.9999 0.5813 1.7101 0.4740 20 FE1 3d1+ 0.0212 -0.0053 0.0088 0.0011 0.0020 -0.0016 0.0045 0.0031 0.0016 -0.0059 21 FE1 3d1+ -0.1488 0.0296 -0.0475 -0.0047 -0.0154 -0.0002 -0.0539 -0.0532 -0.0224 0.0693 22 FE1 3d1+ 0.2762 -0.3493 0.4156 0.0377 0.1876 -0.4077 -0.0318 0.9757 -0.0008 0.5314 23 FE1 3d2+ -0.0153 0.0107 0.0005 -0.0063 0.0032 -0.0073 -0.0009 -0.0011 -0.0010 0.0078 24 FE1 3d2+ 0.1093 -0.0460 0.0082 0.0317 -0.0154 0.0428 0.0440 -0.0221 0.0200 -0.0798 25 FE1 3d2+ -0.3384 -0.0640 -0.2808 -0.0818 0.0773 0.1970 -0.6423 1.3160 -0.1666 0.2690 26 FE1 4f0 -0.0023 0.0015 -0.0003 0.0043 -0.0078 -0.0082 -0.0056 -0.0016 -0.0051 0.0011 27 FE1 4f1+ -0.0150 -0.0114 -0.0175 0.0028 -0.0026 0.0020 -0.0060 0.0097 -0.0016 0.0078 28 FE1 4f2+ 0.0012 -0.0085 0.0066 0.0024 0.0012 -0.0035 0.0079 0.0047 0.0027 -0.0024 29 FE1 4f3+ -0.0007 -0.0034 -0.0011 0.0008 0.0011 0.0021 0.0028 0.0030 0.0040 0.0041 30 FE2 1s -0.0016 0.0017 0.0000 0.0011 -0.0190 -0.0023 0.0054 0.0053 -0.0010 0.0017 31 FE2 1s 0.0004 0.0050 -0.0241 0.0886 0.0453 -0.0196 -0.0466 -0.0206 -0.0062 -0.0013 32 FE2 1s 0.0008 -0.0118 0.0476 -0.1751 -0.0827 0.0483 0.1095 0.0466 0.0022 0.0082 33 FE2 1s -0.1237 0.1649 -0.1428 0.7854 -0.2481 -0.8431 -1.0256 -0.4437 -0.7103 -0.2272 34 FE2 1s 0.8565 -0.0753 1.0616 -5.0214 -2.5296 1.1897 1.0905 1.2161 3.9998 -0.7167 35 FE2 1s 0.1075 0.0628 0.0254 -0.3172 0.0953 0.1571 0.0432 0.0957 0.4101 -0.0813 36 FE2 2px -0.0200 0.0241 0.0047 -0.0105 0.0081 -0.0298 0.0205 0.0114 -0.0020 -0.0454 37 FE2 2px 0.0005 -0.0098 0.0080 0.0035 0.0001 -0.0034 0.0053 0.0010 -0.0012 -0.0138 38 FE2 2px -0.0230 0.0455 -0.0239 -0.0210 0.0092 -0.0299 0.0138 0.0131 0.0022 -0.0246 39 FE2 2px 0.0219 -0.3235 0.3180 0.1604 -0.0310 -0.0521 0.1879 -0.0842 0.0446 0.1025 40 FE2 2px 0.1228 0.1708 -0.2969 -0.0841 0.0424 -0.1254 0.0142 -0.1936 -0.1220 0.0071 41 FE2 2pz 0.0051 -0.0054 0.0041 -0.0186 0.0694 0.0128 0.0022 -0.0172 -0.0406 -0.0190 42 FE2 2pz -0.0008 0.0027 -0.0022 0.0068 0.0087 -0.0043 -0.0091 -0.0046 -0.0016 -0.0084 43 FE2 2pz 0.0057 -0.0130 0.0112 -0.0387 0.0579 0.0286 0.0335 -0.0082 -0.0554 -0.0001 44 FE2 2pz -0.0480 0.2459 -0.0413 0.2988 -0.5427 -0.4334 -0.3914 -0.0284 -0.1290 -0.0752 45 FE2 2pz 0.4115 0.0300 0.2341 -1.3760 0.2902 0.2253 -0.3138 0.0720 1.4582 -0.5940 46 FE2 3d0 0.0012 -0.0002 0.0015 -0.0052 -0.0097 -0.0030 -0.0008 -0.0005 -0.0067 -0.0007 47 FE2 3d0 -0.0012 0.0035 -0.0057 0.0174 0.0420 0.0168 -0.0003 0.0036 0.0827 -0.0055 48 FE2 3d0 -0.1547 0.2674 -0.0918 0.6945 0.0891 -0.2028 0.2112 -0.1239 -2.5773 0.2821 49 FE2 3d1+ -0.0157 -0.0025 0.0152 0.0020 0.0007 0.0005 -0.0014 0.0047 -0.0018 -0.0004 50 FE2 3d1+ 0.1008 -0.0031 -0.0852 -0.0061 -0.0099 0.0041 0.0191 -0.0598 0.0130 -0.0079 51 FE2 3d1+ -0.0315 0.2275 0.6991 -0.0757 0.2456 -0.4517 -0.0159 0.8586 0.0517 0.5273 52 FE2 3d2+ -0.0122 0.0075 0.0112 0.0026 -0.0010 0.0011 0.0017 -0.0004 -0.0020 -0.0054 53 FE2 3d2+ 0.0782 -0.0318 -0.0599 -0.0197 0.0115 -0.0293 0.0058 0.0162 0.0155 0.0385 54 FE2 3d2+ -0.2464 -0.2905 0.1212 0.2959 -0.3029 0.8622 -0.2849 -0.9773 -0.1610 -0.3515 55 FE2 4f0 0.0011 0.0014 -0.0011 0.0004 0.0045 0.0014 0.0005 -0.0002 -0.0022 0.0000 56 FE2 4f1+ -0.0061 -0.0142 0.0036 0.0056 -0.0023 0.0060 0.0020 -0.0057 0.0001 -0.0045 57 FE2 4f2+ 0.0058 0.0086 0.0104 -0.0005 0.0022 -0.0005 -0.0032 0.0066 0.0000 0.0011 58 FE2 4f3+ 0.0002 -0.0002 0.0005 -0.0021 0.0012 0.0030 0.0046 0.0006 -0.0078 0.0013 59 H1 1s -0.4283 -0.0517 -0.0323 0.0683 -0.1227 -0.3068 0.1106 -0.0684 0.0454 -0.0767 60 H1 1s 1.7708 0.2827 0.1924 -0.3508 0.6775 1.6204 -0.7143 0.3236 -0.2181 0.4684 61 H23 1s 0.3835 0.0884 -0.0062 0.1035 -0.2520 0.0173 -0.4611 -0.0210 -0.0740 0.0535 62 H23 1s -1.5508 -0.3419 0.0326 -0.5963 1.3974 -0.2283 2.4249 0.0752 0.5808 -0.4153 63 O1 1s 0.0033 -0.0078 0.0073 0.0009 0.0069 -0.1061 0.2818 -0.0028 -0.0493 0.0837 64 O1 1s -0.2170 -0.0770 -0.0042 0.0406 -0.0491 -0.5712 0.8661 -0.0907 -0.0476 0.1610 65 O1 2px -0.0356 -0.0036 0.0053 -0.0014 0.0077 0.0175 0.0061 0.0052 -0.0081 0.0124 66 O1 2px 0.0531 -0.0303 -0.0504 0.0415 -0.1211 -0.2010 0.0088 -0.0466 0.0597 -0.1182 67 O1 2px -1.9391 -0.3475 -0.1809 0.3965 -0.7741 -1.7686 1.1180 -0.2554 0.1215 -0.3185 68 O1 2pz -0.0134 0.0024 -0.0152 -0.0208 -0.0006 -0.0064 -0.0023 0.0255 -0.0109 -0.0305 69 O1 2pz 0.0589 -0.0161 0.0996 0.1482 0.0138 0.0404 0.0324 -0.1599 0.1311 0.2495 70 O1 2pz 0.0628 -0.2524 0.2914 -1.2290 -0.4881 0.6073 0.5320 -0.2031 1.3222 -1.1059 71 O1 3d0 -0.0176 0.0327 0.0173 -0.0130 0.0120 -0.0326 0.0197 -0.0116 0.0058 0.0018 72 O1 3d1+ 0.0113 -0.0056 0.0019 0.0001 0.0006 0.0105 -0.0034 -0.0073 -0.0032 -0.0052 73 O1 3d2+ -0.0022 0.0195 0.0088 -0.0122 0.0234 0.0064 0.0048 -0.0005 0.0000 0.0033 74 O23 1s -0.0169 0.0108 -0.0164 0.0758 -0.0868 0.3545 0.1000 0.1254 -0.2341 0.0989 75 O23 1s 0.1520 0.1034 -0.0437 0.2649 -0.4029 0.9585 -0.1994 0.3228 -0.6499 0.2872 76 O23 2px 0.0215 0.0297 0.0129 0.0019 -0.0110 0.0062 -0.0235 -0.0031 -0.0006 -0.0067 77 O23 2px -0.1254 -0.1964 -0.0837 -0.0101 0.1216 0.0235 0.2126 0.0369 0.0204 0.0055 78 O23 2px -1.3030 -0.0878 0.1068 -0.3286 0.6634 0.0349 0.7571 0.1603 0.2997 -0.4362 79 O23 2py -0.0562 -0.0368 -0.0087 0.0081 -0.0131 -0.0188 -0.0357 -0.0033 0.0079 0.0030 80 O23 2py 0.1638 0.1619 0.0465 -0.0907 0.2042 0.0904 0.3663 0.0199 0.0103 -0.0606 81 O23 2py -1.1332 -0.3924 0.0159 -0.6755 1.4671 -0.7916 2.1219 -0.1875 0.9489 -0.5025 82 O23 2pz 0.0154 -0.0110 0.0309 -0.0402 0.0024 -0.0102 -0.0086 -0.0299 -0.0129 0.0181 83 O23 2pz -0.0772 0.0628 -0.2183 0.2710 0.0048 0.0781 0.0473 0.2264 0.1720 -0.1186 84 O23 2pz 0.6773 -0.5457 0.6119 -2.9818 -0.5112 0.7121 0.3497 0.9851 3.0332 0.4972 85 O23 3d2- -0.0045 -0.0380 -0.0088 -0.0084 0.0373 0.0178 0.0203 0.0046 0.0043 -0.0040 86 O23 3d1- 0.0148 0.0008 0.0026 0.0076 -0.0130 0.0307 0.0073 -0.0330 0.0162 -0.0161 87 O23 3d0 0.0205 -0.0391 -0.0162 0.0050 0.0007 0.0302 -0.0275 0.0088 -0.0048 -0.0023 88 O23 3d1+ 0.0028 0.0084 0.0007 -0.0153 0.0117 -0.0250 -0.0101 0.0591 0.0026 0.0259 89 O23 3d2+ -0.0292 -0.0204 -0.0043 0.0130 -0.0259 -0.0152 -0.0026 0.0001 -0.0038 0.0062 90 N12 1s -0.5773 0.0320 -0.2089 -0.9635 0.1891 0.1869 -0.4538 -0.1143 0.0212 -0.0947 91 N12 2px -0.0912 -0.2106 -0.1444 0.0459 -0.0543 0.0620 -0.1817 0.4680 -0.1264 -0.4902 92 N12 2px 0.1868 0.4004 0.2047 -0.2840 0.0518 0.1137 0.4961 -1.3423 0.4998 1.0413 93 N12 2py 0.0516 0.2675 0.1422 -0.1885 0.0341 -0.1457 -0.1204 -0.4515 -0.0780 -0.1076 94 N12 2py -0.1910 -0.5319 -0.2861 -0.0594 0.0134 0.5022 0.2961 1.3963 0.5073 0.2991 95 N12 2pz -0.1340 -0.2028 -0.1224 -0.0847 0.1020 0.2654 0.2367 0.2519 0.1961 0.4444 96 N12 2pz 0.1039 0.4316 0.2016 -0.2655 0.0385 -0.7669 -0.9240 -0.9127 -0.6859 -1.3962 97 N3 1s 0.4181 -0.6644 0.3511 -0.1901 0.0761 -0.4203 0.0287 0.0596 -0.0100 -0.0175 98 N3 2px 0.1575 0.1714 0.0896 0.0279 -0.0171 0.2407 0.2488 -0.0252 0.1257 -0.2918 99 N3 2px -0.4293 -0.2146 -0.2970 0.1034 0.0069 -0.6389 -0.7217 0.1427 -0.5219 0.6487 100 N3 2pz 0.1201 -0.0374 0.0999 -0.0051 -0.0015 0.0562 0.1644 -0.0089 0.0487 -0.1223 101 N3 2pz 0.0323 -0.0808 0.0503 -0.1942 0.1920 -0.3833 -0.5463 0.0804 -0.1909 0.1633 102 N45 1s -0.4241 0.0454 0.5587 0.7241 0.7633 0.0520 -0.4096 0.0214 0.1149 0.0086 103 N45 2px -0.0560 -0.3211 -0.1173 0.1441 -0.0805 0.2432 -0.1583 -0.3931 0.1841 0.1306 104 N45 2px 0.0844 0.6190 0.3721 -0.1477 0.3553 -0.6753 0.3090 1.1710 -0.6506 -0.1424 105 N45 2py 0.0629 0.3444 0.1394 0.0075 0.1532 -0.2524 -0.1320 0.2861 0.3050 0.0162 106 N45 2py -0.2553 -0.6014 -0.2085 0.3442 -0.1775 0.6516 0.1887 -0.9418 -1.1668 -0.0897 107 N45 2pz 0.1573 0.2117 -0.0728 -0.0896 -0.1819 -0.2111 -0.2196 0.0865 0.5296 0.0804 108 N45 2pz -0.2299 -0.2858 -0.0220 0.0629 -0.0227 0.4707 0.7168 -0.2615 -1.8887 -0.1126 109 N6 1s 0.3182 -0.0305 -0.7760 0.1798 0.3748 -0.2219 0.0488 -0.1537 0.0455 -0.0633 110 N6 2px 0.0166 0.1347 0.1186 -0.0814 -0.0120 0.0041 0.0328 0.0687 -0.1415 0.1497 111 N6 2px -0.0936 -0.2734 -0.0015 0.0570 -0.1217 0.1254 -0.0967 -0.1466 0.5808 -0.3708 112 N6 2pz -0.1062 -0.1967 0.0408 0.0745 -0.1493 0.0526 -0.1022 -0.0951 0.2325 -0.1871 113 N6 2pz 0.0874 0.3373 0.1576 -0.1641 0.1493 -0.1321 0.3369 0.3940 -0.8530 0.5641 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0027 -0.0475 -0.0072 0.0030 -0.0061 -0.0137 0.0016 0.0233 -0.1521 0.9225 2 FE1 1s -0.0019 0.0537 -0.0067 -0.0067 -0.0395 -0.0065 0.0143 0.0179 -0.1436 0.9426 3 FE1 1s 0.0018 -0.1713 0.0035 0.0179 0.0734 -0.0045 -0.0187 -0.0046 0.0816 -0.5870 4 FE1 1s 0.2217 1.5267 -0.0100 -0.1035 -0.2614 0.0534 -0.0133 -0.1441 0.3304 0.5180 5 FE1 1s 0.2482 -0.2034 1.0483 0.2614 -1.1185 -0.1978 -0.5599 1.3624 -8.3421 0.2396 6 FE1 1s -0.0529 -0.0271 0.1608 0.0438 -0.0639 0.0104 -0.1506 0.1032 -0.7896 0.0860 7 FE1 2px 0.0060 -0.0179 -0.2970 0.1538 -0.1352 1.1475 -0.2544 0.1844 0.0275 0.0019 8 FE1 2px -0.0036 -0.0080 -0.1985 0.1042 -0.0923 0.7905 -0.1759 0.1400 0.0218 0.0015 9 FE1 2px 0.0207 -0.0005 0.1124 -0.0583 0.0532 -0.4719 0.1062 -0.1124 -0.0175 -0.0009 10 FE1 2px -0.1798 -0.1223 0.6343 -0.0390 -0.0372 0.5213 -0.1746 0.3070 0.1091 -0.0034 11 FE1 2px 0.1028 0.4382 -1.1840 0.7018 0.0804 -0.7246 0.2111 3.2113 0.2506 -0.0480 12 FE1 2pz 0.0007 0.0224 -0.0301 0.2305 1.1340 0.0045 -0.4456 -0.0663 0.0726 -0.0081 13 FE1 2pz -0.0004 0.0045 -0.0209 0.1585 0.7844 0.0029 -0.3124 -0.0492 0.0575 -0.0133 14 FE1 2pz 0.0026 0.0196 0.0132 -0.0958 -0.4815 -0.0027 0.1927 0.0364 -0.0511 0.0265 15 FE1 2pz -0.1517 -0.3294 0.0142 0.1514 0.7506 0.0923 0.0094 -0.0708 0.1926 -0.0688 16 FE1 2pz -0.0561 -0.9455 -0.5317 -0.1575 0.1465 -0.0552 0.3982 -0.4344 3.8456 -0.2381 17 FE1 3d0 0.0018 0.0034 0.0011 0.0007 0.0042 0.0011 0.0001 -0.0009 0.0004 0.0011 18 FE1 3d0 -0.0207 -0.0552 -0.0100 -0.0057 -0.0316 -0.0161 -0.0310 0.0116 -0.0096 -0.0227 19 FE1 3d0 0.4235 1.1751 0.0131 -0.0967 -0.2076 0.0877 0.1053 -0.2543 0.2397 0.0649 20 FE1 3d1+ -0.0025 0.0036 -0.0039 -0.0025 0.0010 -0.0017 0.0007 0.0041 0.0003 0.0001 21 FE1 3d1+ 0.0368 -0.0399 0.0075 0.0202 -0.0073 0.0099 -0.0034 -0.0291 -0.0053 -0.0012 22 FE1 3d1+ -0.3212 0.0777 0.0636 -0.0366 0.0034 -0.0578 0.0180 -0.6036 -0.0570 0.0080 23 FE1 3d2+ -0.0031 -0.0018 -0.0005 -0.0009 0.0002 0.0008 -0.0001 -0.0037 -0.0012 0.0000 24 FE1 3d2+ 0.0214 0.0200 0.0111 -0.0043 -0.0004 -0.0035 0.0005 0.0133 0.0091 0.0006 25 FE1 3d2+ -0.4619 0.1395 -0.4494 0.1963 0.0399 -0.0991 0.0401 0.8105 -0.0105 -0.0120 26 FE1 4f0 0.0004 0.0012 -0.0001 0.0013 0.0050 0.0005 0.0039 0.0005 0.0018 0.0051 27 FE1 4f1+ 0.0012 -0.0017 0.0038 -0.0025 0.0003 0.0004 -0.0001 0.0002 -0.0003 -0.0001 28 FE1 4f2+ -0.0008 0.0032 -0.0003 0.0025 -0.0001 -0.0022 0.0006 0.0030 0.0005 0.0000 29 FE1 4f3+ 0.0009 -0.0018 -0.0010 -0.0006 -0.0030 -0.0005 0.0015 0.0001 0.0019 0.0027 30 FE2 1s -0.0058 -0.0429 -0.0108 0.0023 0.0084 -0.0040 0.0099 0.0164 0.1317 1.4491 31 FE2 1s 0.0158 0.0376 0.0028 0.0063 0.0205 0.0094 0.0439 0.0123 0.1227 1.4943 32 FE2 1s -0.0392 -0.1257 -0.0190 -0.0109 -0.0381 -0.0244 -0.0725 -0.0017 -0.0686 -0.9433 33 FE2 1s 0.1653 1.1212 0.1520 0.0684 0.1651 0.0843 0.1226 0.0505 -0.3644 0.8450 34 FE2 1s 0.0043 0.4672 -1.0688 -0.2783 0.9587 0.2079 0.9626 -1.2847 8.6859 -0.7103 35 FE2 1s -0.0395 -0.1422 -0.1017 -0.0429 0.1019 0.0077 0.0342 -0.1789 0.4932 -0.0286 36 FE2 2px 0.0833 -0.0139 -0.0779 1.1601 -0.2509 -0.1490 0.0143 -0.3330 0.0017 0.0015 37 FE2 2px 0.0230 -0.0036 -0.0579 0.7924 -0.1724 -0.1056 0.0111 -0.2485 0.0008 0.0013 38 FE2 2px 0.0558 -0.0106 0.0485 -0.4611 0.1022 0.0717 -0.0099 0.1857 0.0009 -0.0013 39 FE2 2px -0.5135 0.0709 0.5188 0.2846 -0.1011 -0.0528 -0.0285 -0.6299 0.0386 0.0105 40 FE2 2px 0.1608 -0.0182 -2.4677 -0.7619 0.0772 -0.1558 0.2507 -2.3982 -0.5234 0.0264 41 FE2 2pz -0.0173 -0.0149 0.0757 0.1159 0.4163 0.3034 1.1220 -0.0153 0.0666 0.0060 42 FE2 2pz -0.0058 0.0001 0.0512 0.0794 0.2862 0.2111 0.7831 -0.0117 0.0548 0.0163 43 FE2 2pz -0.0076 -0.0234 -0.0296 -0.0481 -0.1772 -0.1317 -0.4890 0.0105 -0.0531 -0.0414 44 FE2 2pz 0.0154 0.2492 0.0504 0.1206 0.5124 0.1851 0.5748 -0.0240 0.1952 0.2250 45 FE2 2pz 0.0811 0.7220 -0.3946 -0.1739 0.2794 0.0271 0.0565 -0.6357 3.9732 -0.0627 46 FE2 3d0 0.0001 0.0025 -0.0008 -0.0006 -0.0026 -0.0013 -0.0031 0.0006 -0.0014 -0.0030 47 FE2 3d0 -0.0034 -0.0399 -0.0023 0.0088 0.0431 0.0062 0.0044 -0.0040 0.0048 0.0017 48 FE2 3d0 0.0183 0.5528 0.1667 0.0460 0.0509 0.0338 0.1754 0.0700 -0.0270 0.2020 49 FE2 3d1+ 0.0042 -0.0004 0.0016 0.0011 -0.0004 0.0033 -0.0009 0.0013 0.0001 0.0001 50 FE2 3d1+ -0.0313 0.0019 0.0002 -0.0168 0.0032 -0.0201 0.0052 -0.0206 0.0000 0.0000 51 FE2 3d1+ -0.3236 0.1937 -0.5153 -0.0262 0.0150 -0.1744 0.0839 -0.5372 -0.0889 0.0065 52 FE2 3d2+ 0.0015 -0.0004 0.0029 0.0014 -0.0004 -0.0001 -0.0001 0.0028 -0.0003 0.0000 53 FE2 3d2+ -0.0102 0.0080 -0.0107 -0.0121 0.0037 -0.0046 0.0018 -0.0118 0.0030 0.0002 54 FE2 3d2+ -0.1471 -0.1239 -0.5926 -0.0829 -0.0299 -0.0295 0.0533 -0.6507 -0.1409 0.0067 55 FE2 4f0 -0.0011 -0.0023 0.0003 0.0010 0.0044 0.0002 -0.0010 -0.0005 0.0021 -0.0033 56 FE2 4f1+ 0.0022 -0.0003 0.0027 0.0006 -0.0002 -0.0017 0.0003 -0.0016 0.0003 0.0000 57 FE2 4f2+ -0.0016 0.0012 0.0013 0.0023 -0.0003 -0.0021 0.0002 0.0020 0.0009 0.0000 58 FE2 4f3+ -0.0009 -0.0014 0.0002 0.0004 0.0009 0.0007 0.0031 0.0004 -0.0020 0.0033 59 H1 1s -0.1070 0.2563 0.0698 0.0182 -0.0205 0.0291 0.0066 -0.0083 0.0125 0.0032 60 H1 1s 0.6320 -1.6006 -1.1361 0.0547 0.1172 -0.2311 -0.0137 0.2123 -0.1554 -0.1541 61 H23 1s 0.2420 0.3859 -0.0229 -0.0290 -0.0168 -0.0001 0.0398 -0.0239 0.0096 0.0057 62 H23 1s -1.4930 -2.5931 0.8242 0.0182 0.1304 0.0161 -0.3527 0.0082 0.0050 -0.2885 63 O1 1s 0.1337 0.0631 0.2129 -0.0268 -0.0039 0.0263 -0.0238 -0.0376 0.0185 -0.0489 64 O1 1s 0.3179 0.3601 0.7693 -0.1167 0.0121 0.0591 -0.1021 -0.1363 0.0781 -0.1338 65 O1 2px 0.0089 -0.0253 -0.0114 0.0222 -0.0083 0.0157 -0.0005 0.0026 -0.0015 -0.0149 66 O1 2px -0.1041 0.3181 0.1375 -0.0718 -0.0128 -0.0078 0.0578 -0.0290 0.0251 0.1495 67 O1 2px -0.6135 1.4962 3.0147 -0.0468 -0.2215 0.6762 -0.1636 -0.6343 0.3531 0.2149 68 O1 2pz 0.0103 -0.0016 0.0081 0.0017 0.0051 0.0025 0.0001 0.0073 -0.0011 -0.0028 69 O1 2pz -0.0724 0.0170 -0.0259 0.0431 0.0114 -0.0585 0.0335 -0.0713 0.0371 0.0231 70 O1 2pz 0.4186 0.0892 -0.3636 -0.3578 0.0584 0.1657 0.0799 -1.7002 0.2827 -0.0634 71 O1 3d0 0.0095 0.0092 -0.0011 -0.0008 -0.0048 0.0010 0.0091 0.0033 -0.0001 0.0019 72 O1 3d1+ 0.0001 0.0024 0.0063 0.0043 -0.0033 -0.0058 -0.0041 0.0277 0.0006 -0.0057 73 O1 3d2+ -0.0039 -0.0244 0.0017 0.0034 -0.0013 0.0040 -0.0040 -0.0006 -0.0013 -0.0094 74 O23 1s -0.0657 0.1967 -0.1825 0.0197 -0.0110 -0.0197 0.0049 -0.0002 -0.0173 -0.0994 75 O23 1s -0.0321 0.8279 -0.6658 0.1011 -0.0081 -0.0422 -0.0368 0.0040 -0.0328 -0.2754 76 O23 2px -0.0057 0.0200 0.0148 0.0119 -0.0022 0.0147 -0.0073 -0.0089 0.0000 0.0150 77 O23 2px -0.0315 -0.2468 -0.1420 -0.0390 0.0462 -0.0966 -0.0324 0.0672 -0.0076 -0.1495 78 O23 2px -1.5779 -1.6417 2.7535 0.0480 -0.0115 0.5705 -0.5270 -0.5553 0.0780 -0.1787 79 O23 2py 0.0280 0.0297 -0.0188 0.0199 0.0012 0.0113 -0.0075 0.0047 -0.0028 0.0255 80 O23 2py -0.2900 -0.4249 0.1706 -0.0403 0.0407 -0.0295 -0.1134 -0.0324 0.0186 -0.2548 81 O23 2py -0.9077 -2.4579 1.5330 0.0163 0.1295 0.1882 -0.5021 -0.1615 0.0433 -0.3302 82 O23 2pz -0.0225 0.0026 -0.0095 0.0022 0.0096 -0.0011 0.0033 -0.0049 -0.0015 -0.0055 83 O23 2pz 0.1663 -0.0301 0.0301 -0.0378 0.0422 0.0777 0.0176 0.0353 0.0671 0.0462 84 O23 2pz -0.3934 0.7971 0.0512 0.2629 0.2256 0.0253 0.1093 1.1990 1.1643 -0.1925 85 O23 3d2- -0.0083 -0.0435 0.0186 -0.0073 0.0030 -0.0060 -0.0046 0.0005 -0.0038 -0.0161 86 O23 3d1- 0.0048 0.0037 0.0091 -0.0008 0.0070 0.0075 0.0058 0.0168 0.0083 0.0095 87 O23 3d0 -0.0061 0.0134 0.0067 -0.0018 -0.0101 0.0050 0.0163 -0.0047 0.0002 0.0040 88 O23 3d1+ -0.0093 0.0068 0.0010 0.0149 0.0052 -0.0146 0.0075 0.0187 0.0039 0.0052 89 O23 3d2+ 0.0081 0.0139 0.0410 -0.0064 0.0011 0.0042 -0.0002 -0.0055 0.0002 0.0094 90 N12 1s 0.0329 0.0555 -0.0513 0.0102 -0.0370 -0.0398 0.0215 0.1432 0.1562 -0.0030 91 N12 2px -0.2757 0.0273 -0.1189 0.0366 -0.0003 0.0025 -0.0015 0.1207 0.0095 0.0003 92 N12 2px 0.7710 -0.0226 0.6226 -0.1657 0.0335 0.1053 -0.0304 -0.6531 -0.0102 0.0350 93 N12 2py 0.0219 -0.0939 0.0237 -0.0048 0.0056 -0.0037 -0.0117 0.0184 0.0178 0.0024 94 N12 2py -0.1234 0.4650 -0.0582 0.0156 0.0741 0.1126 0.0224 -0.1505 -0.0505 0.0501 95 N12 2pz 0.1735 0.1006 -0.0254 0.0088 0.0147 -0.0165 0.0169 0.0062 0.0974 0.0014 96 N12 2pz -0.4795 -0.3996 0.2323 -0.0435 0.0489 0.1600 -0.1482 -0.1463 -0.5521 0.0318 97 N3 1s -0.0478 -0.0236 0.0202 -0.0355 -0.0349 0.0283 0.0026 -0.1554 0.0850 -0.0015 98 N3 2px -0.0705 0.1398 -0.0260 0.0035 -0.0159 0.0281 0.0021 0.0301 0.0078 0.0007 99 N3 2px 0.0591 -0.4890 0.2154 -0.0572 -0.0379 0.0247 -0.0448 -0.2456 -0.0229 -0.0348 100 N3 2pz -0.0492 0.0218 0.0146 -0.0187 -0.0091 0.0211 -0.0002 -0.0685 0.0568 0.0004 101 N3 2pz -0.0092 -0.0125 -0.1660 0.1237 0.0781 -0.1580 -0.0020 0.3974 -0.2786 0.0107 102 N45 1s -0.0345 0.0795 -0.0804 -0.0314 0.0278 0.0019 0.0417 -0.1045 -0.1863 0.0143 103 N45 2px -0.4990 0.0382 -0.1500 0.0126 -0.0074 -0.0180 0.0081 -0.1044 -0.0310 0.0030 104 N45 2px 1.0893 0.0058 0.7610 0.0061 -0.0192 0.0642 -0.0968 0.4544 0.1674 0.0459 105 N45 2py 0.0133 -0.0206 0.0142 0.0003 0.0106 -0.0066 -0.0054 0.0050 -0.0344 0.0032 106 N45 2py -0.0725 0.1173 0.0855 0.0617 -0.1154 -0.0012 -0.0674 0.0223 0.1462 0.0853 107 N45 2pz -0.2839 -0.0013 0.0083 0.0192 0.0174 -0.0041 0.0167 0.0073 0.0795 -0.0040 108 N45 2pz 0.6456 0.0393 -0.1504 -0.1130 -0.0107 0.0447 0.0730 -0.0840 -0.5090 -0.0232 109 N6 1s 0.0180 0.0324 0.1350 0.0531 0.0027 0.0245 -0.0009 0.1209 -0.0610 0.0056 110 N6 2px -0.2318 0.0729 -0.0631 0.0040 -0.0040 -0.0180 0.0126 -0.0449 0.0146 -0.0016 111 N6 2px 0.4545 -0.2372 0.4088 0.0792 0.0278 0.0851 -0.0199 0.2097 -0.0185 -0.0508 112 N6 2pz 0.3091 -0.0972 -0.0356 -0.0216 0.0118 0.0145 0.0100 -0.0301 0.0236 -0.0019 113 N6 2pz -0.7434 0.2771 0.3054 0.1588 -0.0307 -0.0354 0.0123 0.2143 -0.1585 -0.0134 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4461 0.0253 0.0718 2 FE1 1s -1.5127 0.0324 0.0926 3 FE1 1s 0.9881 -0.0355 -0.0854 4 FE1 1s -1.0598 0.0671 0.4143 5 FE1 1s 1.9667 3.8485 -7.1679 6 FE1 1s -0.1251 0.1631 -5.0798 7 FE1 2px -0.0059 -0.0041 0.0033 8 FE1 2px -0.0050 -0.0037 0.0028 9 FE1 2px 0.0044 0.0040 -0.0024 10 FE1 2px -0.0149 -0.0063 0.0301 11 FE1 2px -0.0183 -0.2125 -0.0168 12 FE1 2pz -0.0051 -0.0370 0.0027 13 FE1 2pz 0.0063 -0.0307 0.0025 14 FE1 2pz -0.0354 0.0291 -0.0041 15 FE1 2pz 0.4849 -0.0638 0.1237 16 FE1 2pz -0.4523 -1.4799 3.9333 17 FE1 3d0 0.0097 0.0004 -0.0007 18 FE1 3d0 -0.0533 -0.0094 0.0003 19 FE1 3d0 -0.3883 0.1358 0.2441 20 FE1 3d1+ -0.0002 -0.0003 0.0000 21 FE1 3d1+ 0.0025 0.0018 0.0009 22 FE1 3d1+ 0.0058 0.0539 -0.0091 23 FE1 3d2+ 0.0001 0.0005 -0.0007 24 FE1 3d2+ -0.0014 -0.0030 0.0037 25 FE1 3d2+ 0.0001 -0.0152 -0.0365 26 FE1 4f0 0.0013 -0.0013 -0.0001 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ -0.0001 -0.0001 -0.0001 29 FE1 4f3+ -0.0039 -0.0014 0.0007 30 FE2 1s 0.9244 0.0004 -0.0256 31 FE2 1s 0.9752 0.0044 -0.0383 32 FE2 1s -0.6454 -0.0126 0.0414 33 FE2 1s 0.7432 0.2430 -0.3949 34 FE2 1s -1.8554 -1.8508 7.5305 35 FE2 1s 0.1093 -2.0868 4.7069 36 FE2 2px 0.0009 0.0042 0.0033 37 FE2 2px 0.0008 0.0037 0.0027 38 FE2 2px -0.0008 -0.0041 -0.0019 39 FE2 2px -0.0025 0.0409 0.0154 40 FE2 2px 0.0454 0.0813 -0.0431 41 FE2 2pz -0.0090 0.0089 0.0096 42 FE2 2pz -0.0015 0.0061 0.0092 43 FE2 2pz -0.0174 -0.0010 -0.0134 44 FE2 2pz 0.3885 -0.1217 0.1288 45 FE2 2pz -0.5357 -1.4385 4.0738 46 FE2 3d0 -0.0098 -0.0001 0.0019 47 FE2 3d0 0.0627 -0.0090 -0.0117 48 FE2 3d0 0.3157 0.2131 -0.1137 49 FE2 3d1+ 0.0000 0.0008 -0.0005 50 FE2 3d1+ 0.0000 -0.0037 0.0025 51 FE2 3d1+ 0.0053 0.0366 -0.0083 52 FE2 3d2+ 0.0002 0.0003 -0.0005 53 FE2 3d2+ -0.0013 -0.0012 0.0033 54 FE2 3d2+ 0.0183 0.0095 -0.0229 55 FE2 4f0 0.0038 0.0002 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0001 57 FE2 4f2+ -0.0001 -0.0001 0.0001 58 FE2 4f3+ 0.0016 -0.0008 -0.0007 59 H1 1s -0.0016 0.0097 -0.0010 60 H1 1s 0.0525 -0.1486 -0.0430 61 H23 1s -0.0005 0.0167 -0.0056 62 H23 1s 0.0581 -0.2350 -0.0022 63 O1 1s 0.0098 -0.0234 -0.0015 64 O1 1s 0.0316 -0.0414 0.0018 65 O1 2px 0.0035 0.0045 -0.0011 66 O1 2px -0.0445 -0.0081 0.0142 67 O1 2px -0.0802 0.4324 0.1280 68 O1 2pz -0.0087 0.0010 0.0024 69 O1 2pz 0.0987 -0.0094 -0.0137 70 O1 2pz -0.3666 -0.1143 0.5935 71 O1 3d0 -0.0023 -0.0011 -0.0004 72 O1 3d1+ -0.0216 0.0016 -0.0022 73 O1 3d2+ 0.0023 -0.0014 -0.0009 74 O23 1s 0.0234 -0.0581 -0.0187 75 O23 1s 0.0783 -0.1235 -0.0513 76 O23 2px -0.0032 -0.0031 -0.0003 77 O23 2px 0.0412 -0.0009 -0.0038 78 O23 2px 0.0276 -0.2417 -0.0470 79 O23 2py -0.0050 -0.0071 0.0002 80 O23 2py 0.0648 0.0135 -0.0054 81 O23 2py 0.0578 -0.5746 -0.0333 82 O23 2pz -0.0171 0.0020 0.0049 83 O23 2pz 0.1933 -0.0194 -0.0297 84 O23 2pz -0.7833 -0.4149 1.2039 85 O23 3d2- 0.0044 -0.0024 -0.0025 86 O23 3d1- 0.0362 -0.0063 0.0044 87 O23 3d0 -0.0045 -0.0012 -0.0003 88 O23 3d1+ 0.0207 -0.0022 0.0015 89 O23 3d2+ -0.0018 0.0038 -0.0005 90 N12 1s -0.0385 -0.1110 -0.0037 91 N12 2px -0.0055 -0.0256 -0.0181 92 N12 2px -0.0454 0.1499 0.1262 93 N12 2py -0.0048 -0.0391 -0.0267 94 N12 2py -0.0925 0.2325 0.1721 95 N12 2pz -0.0093 -0.0448 0.0104 96 N12 2pz 0.0017 0.2167 -0.1603 97 N3 1s -0.0186 -0.0521 0.0081 98 N3 2px -0.0034 0.0149 0.0108 99 N3 2px 0.0713 -0.0900 -0.0892 100 N3 2pz -0.0081 -0.0267 0.0076 101 N3 2pz 0.0085 0.1064 -0.0960 102 N45 1s 0.0376 -0.0558 -0.0255 103 N45 2px 0.0029 -0.0231 0.0049 104 N45 2px 0.0279 0.1449 -0.0315 105 N45 2py 0.0023 -0.0373 0.0121 106 N45 2py 0.0696 0.2299 -0.0760 107 N45 2pz -0.0090 0.0042 0.0174 108 N45 2pz 0.0265 0.0477 -0.1979 109 N6 1s 0.0162 -0.0308 -0.0128 110 N6 2px -0.0016 0.0245 -0.0078 111 N6 2px -0.0416 -0.1435 0.0502 112 N6 2pz -0.0025 -0.0020 0.0108 113 N6 2pz 0.0026 0.0354 -0.0994 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9851 1.9736 1.9707 1.9705 1.9660 1.0227 1 FE1 2py 0.0679 0.0313 -0.0057 0.0810 -0.0002 -0.0079 0.0041 0.0135 -0.0061 0.0003 2 FE1 2py 0.4460 0.2063 -0.0378 0.5391 -0.0010 -0.0539 0.0285 0.0930 -0.0421 0.0026 3 FE1 2py 0.2306 0.1057 -0.0024 0.3065 -0.0038 -0.0204 0.0134 0.0446 -0.0162 -0.0024 4 FE1 2py 0.0281 -0.0135 0.0006 -0.0064 0.0344 0.0072 -0.0162 -0.0551 0.0738 -0.0268 5 FE1 2py 0.1361 0.0906 -0.1038 -0.1846 -0.0545 -0.0080 0.0025 0.0023 -0.0197 0.0205 6 FE1 3d2- 0.0100 0.0081 -0.0234 -0.0182 -0.0015 0.0189 0.0117 0.0471 -0.0236 0.2496 7 FE1 3d2- 0.0194 0.0125 -0.0246 -0.0276 -0.0045 0.0187 0.0067 0.0276 -0.0178 0.0832 8 FE1 3d2- 0.0387 -0.0066 -0.0548 -0.0430 0.0700 -0.0491 0.0034 0.0063 0.0064 0.0054 9 FE1 3d1- 0.0114 0.0149 -0.0321 -0.0264 -0.0025 -0.0317 0.0150 0.0493 -0.0124 -0.5658 10 FE1 3d1- 0.0262 0.0218 -0.0368 -0.0408 -0.0052 -0.0231 0.0081 0.0249 -0.0155 -0.1816 11 FE1 3d1- 0.1172 0.0816 -0.0841 -0.1641 -0.0652 0.0023 0.0112 0.0376 -0.0616 0.0572 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0016 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0012 -0.0004 -0.0020 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0016 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 -0.0009 0.0003 15 FE2 2py 0.0229 -0.0831 -0.0355 0.0106 -0.0619 -0.0074 0.0002 0.0008 0.0168 -0.0008 16 FE2 2py 0.1512 -0.5496 -0.2360 0.0706 -0.4164 -0.0509 0.0011 0.0053 0.1170 -0.0056 17 FE2 2py 0.0760 -0.2789 -0.1077 0.0369 -0.2216 -0.0161 0.0016 0.0036 0.0405 0.0045 18 FE2 2py 0.0451 -0.0214 -0.0198 -0.0422 0.0501 0.0351 0.0001 0.0311 -0.1433 0.0262 19 FE2 2py 0.0041 -0.1161 -0.0555 0.0447 0.2462 -0.0330 -0.0083 -0.0260 0.0136 -0.0265 20 FE2 3d2- 0.0014 -0.0110 -0.0182 0.0074 0.0403 0.0384 -0.0051 0.0068 0.0932 -0.1999 21 FE2 3d2- -0.0004 -0.0162 -0.0161 0.0097 0.0453 0.0275 -0.0032 0.0017 0.0580 -0.0546 22 FE2 3d2- 0.0636 0.0015 -0.0640 -0.0696 0.0506 0.0090 -0.0030 0.0123 0.0270 0.0045 23 FE2 3d1- 0.0032 0.0172 0.0351 -0.0079 -0.0632 0.0512 -0.0048 -0.0152 -0.1014 -0.6153 24 FE2 3d1- 0.0011 0.0267 0.0332 -0.0098 -0.0747 0.0342 -0.0010 -0.0036 -0.0590 -0.1369 25 FE2 3d1- 0.0318 0.0958 0.0146 -0.0764 -0.1821 0.0539 -0.0001 0.0368 -0.0796 0.0679 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0018 -0.0004 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0014 0.0001 0.0010 0.0021 0.0002 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0015 -0.0003 0.0007 29 H23 1s -0.0438 0.0317 -0.1454 0.0435 0.0012 0.0799 -0.0706 -0.2751 -0.1458 0.0011 30 H23 1s -0.0842 0.0131 0.0759 0.0940 -0.1140 0.0383 -0.0317 -0.1055 -0.0646 0.0036 31 O1 2py 0.0274 -0.0158 0.0036 -0.0052 0.0102 0.4674 0.3566 0.0356 0.0612 0.0029 32 O1 2py 0.0129 -0.0127 0.0106 0.0068 -0.0002 0.3862 0.3022 0.0306 0.0557 -0.0016 33 O1 2py -0.0827 0.0100 0.0957 0.0871 -0.1102 0.0963 0.0856 0.0079 0.0096 -0.0028 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0007 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0004 -0.0022 -0.0018 -0.0001 -0.0004 0.0010 36 O23 1s 0.2689 -0.1716 0.5148 -0.1494 0.0370 -0.0228 -0.0196 -0.0822 -0.0549 0.0048 37 O23 1s -0.3884 0.2173 -0.5370 0.2428 -0.1283 0.0890 0.0366 0.1758 0.0780 0.0043 38 O23 2px -0.0358 0.0185 0.0307 -0.0113 -0.0132 -0.4442 0.6645 0.0277 0.1342 -0.0123 39 O23 2px -0.0427 0.0220 0.0221 0.0008 -0.0280 -0.3629 0.5561 0.0247 0.1076 -0.0024 40 O23 2px 0.0146 0.0074 -0.0044 -0.0245 0.0030 -0.0877 0.1426 -0.0136 0.0232 0.0108 41 O23 2py -0.0110 0.0033 0.0517 -0.0273 -0.0048 0.0672 -0.2108 0.6597 0.2890 -0.0116 42 O23 2py -0.0508 0.0170 0.0562 0.0163 -0.0545 0.0595 -0.1789 0.5563 0.2428 -0.0050 43 O23 2py -0.1374 0.0188 0.1753 0.1348 -0.1924 0.0299 -0.0584 0.1246 0.0454 0.0128 44 O23 2pz -0.0440 -0.0706 -0.0460 0.0079 0.0279 -0.0313 0.1194 0.3683 -0.6937 0.0613 45 O23 2pz -0.0528 -0.0913 -0.0298 0.0379 0.0679 -0.0378 0.0987 0.2951 -0.5564 0.0529 46 O23 2pz 0.1097 0.1382 -0.0574 -0.1850 -0.2139 0.0498 0.0310 0.1078 -0.1336 0.0690 47 O23 3d2- -0.0095 0.0058 -0.0171 0.0056 -0.0017 0.0067 -0.0076 -0.0122 -0.0068 -0.0007 48 O23 3d1- -0.0019 -0.0051 0.0008 0.0020 0.0041 -0.0005 0.0010 -0.0045 -0.0010 -0.0033 49 O23 3d0 0.0008 -0.0002 0.0082 -0.0019 -0.0015 -0.0021 0.0026 0.0122 0.0125 0.0005 50 O23 3d1+ -0.0018 -0.0039 0.0001 0.0016 0.0028 0.0022 -0.0036 0.0000 -0.0012 -0.0030 51 O23 3d2+ 0.0044 -0.0029 0.0101 -0.0034 0.0008 -0.0032 -0.0030 0.0117 0.0050 -0.0004 52 N12 1s 0.0743 0.0380 -0.0606 -0.0938 -0.0060 -0.0104 0.0022 0.0053 -0.0079 0.0077 53 N12 2px -0.1853 -0.0934 0.1515 0.2381 0.0123 0.0260 -0.0025 -0.0112 0.0167 -0.0183 54 N12 2px -0.1852 -0.0911 0.1579 0.2386 0.0007 0.0334 -0.0100 -0.0137 0.0160 -0.0348 55 N12 2py -0.3157 -0.1591 0.2595 0.4064 0.0209 0.0431 -0.0105 -0.0220 0.0336 -0.0400 56 N12 2py -0.4005 -0.2012 0.3216 0.5127 0.0287 0.0492 -0.0074 -0.0206 0.0385 -0.0761 57 N12 2pz -0.2640 -0.1327 0.2158 0.3389 0.0172 0.0309 -0.0069 -0.0171 0.0238 -0.0357 58 N12 2pz -0.3115 -0.1633 0.2510 0.4044 0.0382 0.0374 -0.0110 -0.0281 0.0530 -0.0654 59 N3 2py 0.0024 0.0012 -0.0013 -0.0027 -0.0002 -0.0007 0.0007 -0.0022 0.0023 -0.0040 60 N3 2py -0.0399 -0.0228 0.0233 0.0500 0.0153 -0.0036 -0.0010 0.0045 0.0041 -0.0075 61 N45 1s 0.0135 -0.0533 -0.0369 0.0078 0.1201 -0.0125 -0.0010 -0.0045 0.0156 -0.0128 62 N45 2px -0.0346 0.1308 0.0915 -0.0172 -0.3024 0.0306 0.0043 0.0083 -0.0320 0.0330 63 N45 2px -0.0492 0.1219 0.1019 0.0020 -0.2932 0.0178 0.0060 0.0067 -0.0388 0.0378 64 N45 2py -0.0592 0.2232 0.1563 -0.0297 -0.5174 0.0497 0.0026 0.0185 -0.0636 0.0619 65 N45 2py -0.0781 0.2915 0.1961 -0.0387 -0.6623 0.0590 0.0030 0.0254 -0.0649 0.0932 66 N45 2pz 0.0491 -0.1836 -0.1282 0.0240 0.4238 -0.0349 -0.0028 -0.0113 0.0473 -0.0516 67 N45 2pz 0.0333 -0.2057 -0.1261 0.0509 0.4650 -0.0733 -0.0030 -0.0375 0.0748 -0.0779 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0040 -0.0016 0.0019 0.0008 -0.0037 0.0022 69 N6 2py 0.0045 0.0355 0.0073 -0.0200 -0.0678 0.0136 0.0002 0.0055 0.0034 0.0129 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0125 0.9917 0.9814 0.0215 0.0192 0.0182 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0006 0.0012 -0.0010 0.0075 0.0087 0.0174 -0.0002 -0.0352 0.0076 0.0318 2 FE1 2py 0.0042 0.0089 -0.0074 0.0601 0.0718 0.1435 -0.0016 -0.3115 0.0689 0.2970 3 FE1 2py -0.0052 -0.0019 0.0023 -0.0198 -0.0052 -0.0341 0.0011 0.1820 -0.0582 -0.2346 4 FE1 2py 0.0046 -0.0429 -0.0030 -0.0025 -0.2056 -0.3739 0.0065 0.3654 0.0107 -0.5947 5 FE1 2py 0.0292 0.0415 -0.0231 0.0157 0.0294 0.0219 0.0024 0.0506 0.1353 0.0882 6 FE1 3d2- -0.5725 -0.5726 -0.2505 0.0843 -0.0123 -0.0186 -0.0042 0.1720 -0.1911 0.3406 7 FE1 3d2- -0.1727 -0.1668 -0.0787 -0.0635 -0.0138 -0.0006 0.0034 -0.2272 0.2498 -0.6647 8 FE1 3d2- 0.0467 0.0067 -0.0382 0.0766 0.0275 0.0480 -0.0053 -0.0624 0.1362 0.0184 9 FE1 3d1- -0.2636 -0.2650 0.5678 -0.0611 0.0421 -0.0258 0.0034 0.0994 0.4041 0.2681 10 FE1 3d1- -0.0795 -0.0756 0.1796 0.0265 -0.0659 0.0090 -0.0041 -0.1445 -0.7339 -0.5908 11 FE1 3d1- 0.0371 0.0921 -0.0191 -0.0478 0.1278 0.2013 -0.0015 -0.0725 -0.0697 0.2871 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0103 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 0.0002 0.0018 -0.0001 0.0048 0.0033 0.0019 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0026 0.0027 0.0059 0.0002 0.0018 0.0122 0.0065 15 FE2 2py 0.0007 -0.0012 -0.0015 0.0181 -0.0059 -0.0196 0.0001 -0.0302 0.0236 -0.0137 16 FE2 2py 0.0050 -0.0089 -0.0111 0.1456 -0.0473 -0.1607 0.0009 -0.2626 0.2132 -0.1254 17 FE2 2py -0.0057 0.0028 0.0037 -0.0395 0.0167 0.0409 0.0017 0.1619 -0.1599 0.0949 18 FE2 2py 0.0084 0.0483 0.0155 -0.3580 0.1249 0.5158 -0.0312 0.3861 -0.3854 0.3969 19 FE2 2py 0.0288 -0.0420 -0.0227 0.0641 -0.0285 0.0055 -0.0096 0.1136 0.0267 -0.0179 20 FE2 3d2- -0.6126 0.6112 -0.1951 0.0678 0.0232 0.1050 0.0013 0.1358 0.0419 -0.2264 21 FE2 3d2- -0.1353 0.1276 -0.0489 -0.0643 -0.0231 -0.1017 -0.0014 -0.2122 -0.1107 0.4223 22 FE2 3d2- 0.0457 -0.0015 -0.0241 -0.0497 -0.0037 -0.1255 -0.0153 -0.1154 0.0928 0.1091 23 FE2 3d1- 0.2019 -0.1996 -0.6099 0.0725 -0.0143 0.0057 -0.0033 -0.1120 -0.2339 0.0754 24 FE2 3d1- 0.0382 -0.0339 -0.1296 -0.0540 0.0190 -0.0063 0.0053 0.1951 0.4579 -0.1830 25 FE2 3d1- -0.0285 0.0881 0.0461 -0.2407 0.0711 0.1988 -0.0264 0.0181 -0.0887 0.2606 26 FE2 4f3- -0.0001 0.0001 0.0001 0.0001 0.0000 0.0001 0.0098 0.0000 -0.0002 0.0002 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0046 0.0000 -0.0028 0.0002 -0.0090 0.0000 0.0043 28 FE2 4f1- -0.0003 0.0000 0.0005 -0.0008 -0.0018 -0.0043 0.0002 0.0074 0.0127 0.0037 29 H23 1s -0.0381 -0.0011 0.0434 -0.0442 -0.5296 0.2224 -0.0071 -0.1749 -0.0976 0.0075 30 H23 1s -0.0778 -0.0046 0.0686 -0.1072 -0.6562 0.2668 -0.0175 -0.1455 -0.0528 -0.0124 31 O1 2py 0.0456 -0.0073 0.0646 0.6271 -0.0641 0.2161 -0.5554 0.2003 0.0426 -0.0018 32 O1 2py 0.0388 -0.0066 0.0619 -0.3645 0.0531 -0.1566 0.5267 -0.2492 -0.1294 0.0091 33 O1 2py -0.0408 -0.0015 0.0433 -0.1748 0.0309 -0.0709 0.3446 -0.1962 -0.1581 -0.0419 34 O1 3d2- 0.0010 0.0002 0.0013 0.0130 0.0077 -0.0030 0.0418 -0.0588 -0.1079 -0.0012 35 O1 3d1- -0.0006 -0.0007 -0.0007 0.0106 -0.0046 -0.0077 -0.0049 0.0028 0.0730 -0.1477 36 O23 1s -0.0875 -0.0071 0.0644 0.1888 -0.3448 0.1374 -0.0033 -1.1064 -0.0291 0.0657 37 O23 1s 0.1358 0.0265 -0.0842 -0.1447 0.2620 -0.0353 -0.0080 -0.2356 0.1144 0.1312 38 O23 2px 0.0096 0.0052 -0.1063 -0.7526 -0.4558 0.0038 -0.9084 0.0032 0.1074 0.0384 39 O23 2px 0.0192 0.0111 -0.1048 0.3706 0.0539 0.1220 0.8473 0.0957 0.0895 0.0400 40 O23 2px 0.0311 0.0055 -0.0341 0.2077 -0.0270 0.0542 0.5452 -0.0113 0.0906 0.0335 41 O23 2py 0.1115 -0.0085 -0.0502 0.0175 -0.9413 0.4563 0.5231 0.4230 0.2402 0.0851 42 O23 2py 0.1142 0.0031 -0.0540 -0.1268 0.2144 -0.1186 -0.4992 -0.3507 -0.0629 0.0563 43 O23 2py -0.0288 0.0104 0.0289 -0.0682 0.0454 -0.0573 -0.3337 -0.4476 -0.1651 -0.0105 44 O23 2pz -0.0279 0.1824 0.0280 0.2622 -0.4737 -1.0561 -0.0091 0.1337 -0.0816 0.2584 45 O23 2pz -0.0117 0.1631 0.0166 -0.0757 0.2727 0.5655 0.0131 -0.1424 0.1309 -0.0586 46 O23 2pz 0.0093 0.1198 0.0036 -0.1892 0.2341 0.2568 0.0134 -0.2007 0.1630 -0.0336 47 O23 3d2- -0.0029 -0.0006 0.0045 0.0022 -0.0545 0.0205 -0.0438 -0.1268 -0.1794 -0.0327 48 O23 3d1- -0.0019 -0.0056 0.0002 0.0035 -0.0120 -0.0135 0.0048 0.0339 -0.0004 -0.1332 49 O23 3d0 0.0011 -0.0014 -0.0040 -0.0055 0.0347 -0.0418 0.0002 -0.0979 0.2159 0.0446 50 O23 3d1+ -0.0004 -0.0022 0.0009 -0.0115 -0.0006 0.0022 -0.0107 0.0172 -0.0853 0.0947 51 O23 3d2+ 0.0029 0.0005 -0.0012 0.0123 0.0427 -0.0164 -0.0692 0.0015 -0.0201 0.0154 52 N12 1s 0.0101 0.0136 -0.0088 0.0153 0.0055 0.0235 -0.0003 -0.0359 0.0145 0.0316 53 N12 2px -0.0352 -0.0420 0.0213 -0.0351 -0.0138 -0.0474 0.0096 0.0491 -0.0259 -0.1261 54 N12 2px -0.0578 -0.0542 0.0467 -0.0384 -0.0454 -0.0483 -0.0154 0.0151 -0.1637 -0.2098 55 N12 2py -0.0563 -0.0695 0.0442 -0.0541 -0.0349 -0.0989 -0.0038 0.1115 -0.0978 -0.2097 56 N12 2py -0.1105 -0.1285 0.0805 -0.0374 -0.0707 -0.0867 0.0086 -0.0955 -0.2068 -0.4418 57 N12 2pz -0.0455 -0.0547 0.0388 -0.0335 -0.0232 -0.0641 0.0009 0.0882 -0.0922 -0.1582 58 N12 2pz -0.0860 -0.1137 0.0593 -0.0256 -0.0962 -0.1395 0.0008 -0.0265 -0.1309 -0.4282 59 N3 2py 0.0022 0.0016 0.0036 0.0035 -0.0053 -0.0080 0.0048 0.0132 -0.0245 0.0046 60 N3 2py -0.0055 -0.0167 -0.0004 0.0102 0.0066 0.0008 -0.0092 -0.0615 0.0379 -0.0362 61 N45 1s 0.0134 -0.0162 -0.0140 0.0316 -0.0126 -0.0232 0.0002 -0.0301 0.0597 -0.0325 62 N45 2px -0.0415 0.0455 0.0367 -0.0667 0.0204 0.0391 0.0095 0.0392 -0.1307 0.0950 63 N45 2px -0.0540 0.0468 0.0482 -0.0130 0.0119 0.0781 0.0089 0.0137 -0.1023 0.0158 64 N45 2py -0.0681 0.0777 0.0669 -0.1160 0.0451 0.0975 -0.0068 0.0838 -0.2408 0.1483 65 N45 2py -0.1060 0.1201 0.0975 -0.0845 0.0186 0.0646 -0.0101 -0.1148 -0.1343 0.1484 66 N45 2pz 0.0548 -0.0603 -0.0545 0.0736 -0.0295 -0.0696 0.0006 -0.0711 0.1929 -0.1099 67 N45 2pz 0.0774 -0.1052 -0.0749 0.1986 -0.0511 -0.1149 0.0158 0.0655 0.1459 -0.2164 68 N6 2py 0.0020 -0.0007 0.0015 0.0005 0.0046 0.0149 0.0057 0.0085 -0.0075 -0.0082 69 N6 2py -0.0055 0.0184 0.0061 -0.0304 -0.0015 -0.0369 -0.0023 -0.0693 0.0188 0.0623 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0365 0.0034 -0.0456 0.0317 0.0013 0.0134 0.0010 -0.0033 0.0000 -0.0304 2 FE1 2py 0.3421 0.0292 -0.4405 0.3164 0.0151 0.1332 0.0076 -0.0262 0.0012 -0.3316 3 FE1 2py -0.2896 -0.0311 0.4209 -0.3556 -0.0178 -0.1556 -0.0140 0.0457 0.0000 0.4037 4 FE1 2py -0.4259 -0.1505 0.5270 0.2540 -0.5568 -0.2195 -0.0563 0.1683 0.0180 -0.4334 5 FE1 2py -0.1619 -0.1517 0.1455 0.0504 0.2882 0.0577 0.0101 -0.0334 -0.0022 -0.0089 6 FE1 3d2- 0.0831 -0.3130 0.0579 -0.0530 -0.0281 0.0325 -0.0026 0.0036 -0.0004 -0.1737 7 FE1 3d2- -0.0854 0.6659 -0.0986 0.0859 -0.0379 -0.0472 0.0158 -0.0377 -0.0022 0.4155 8 FE1 3d2- 0.0212 0.0623 -0.0982 -0.0724 0.0015 0.0287 0.0094 -0.0357 -0.0025 -0.2994 9 FE1 3d1- -0.2285 -0.0012 -0.1558 0.0454 -0.0405 -0.0332 -0.0098 0.0297 0.0028 0.0949 10 FE1 3d1- 0.4884 0.1262 0.2968 -0.1462 -0.0734 0.1214 0.0401 -0.1209 -0.0119 -0.2100 11 FE1 3d1- 0.0493 -0.0217 -0.0450 -0.2118 0.1334 0.0677 -0.0353 0.0981 0.0077 0.3720 12 FE1 4f3- -0.0003 0.0002 0.0005 0.0004 0.0010 0.0004 0.0079 0.0079 -0.0615 0.0013 13 FE1 4f2- -0.0037 0.0118 0.0028 -0.0294 -0.0145 0.0097 0.0099 -0.0288 -0.0029 0.0640 14 FE1 4f1- 0.0223 0.0015 0.0234 -0.0603 0.0001 0.0322 0.0166 -0.0507 -0.0046 -0.0672 15 FE2 2py -0.0085 -0.0455 0.0237 0.0243 -0.0113 -0.0144 0.0036 -0.0096 -0.0009 0.0132 16 FE2 2py -0.0780 -0.4242 0.2209 0.2356 -0.1099 -0.1486 0.0351 -0.0918 -0.0085 0.1430 17 FE2 2py 0.0635 0.3695 -0.2168 -0.2638 0.1161 0.1716 -0.0448 0.1177 0.0108 -0.1687 18 FE2 2py 0.1932 0.5821 -0.2985 0.2020 0.1746 0.4828 -0.1103 0.2976 0.0251 0.3468 19 FE2 2py 0.1944 0.1280 -0.1491 0.0097 0.0044 -0.3506 0.0476 -0.1165 -0.0090 -0.0797 20 FE2 3d2- -0.0049 -0.2186 -0.2900 -0.0557 -0.0447 -0.0283 0.0035 -0.0093 -0.0013 0.1061 21 FE2 3d2- -0.0832 0.4601 0.6150 0.0999 0.0706 0.1809 -0.0066 0.0104 0.0017 -0.2498 22 FE2 3d2- 0.0444 -0.0315 0.1512 -0.0316 0.0040 -0.0179 0.0200 -0.0555 -0.0057 0.2011 23 FE2 3d1- -0.3724 0.1023 -0.1422 -0.0413 -0.0499 0.0478 0.0055 -0.0185 -0.0017 0.0527 24 FE2 3d1- 0.8145 -0.2540 0.2053 0.1202 0.1580 -0.2979 -0.0187 0.0707 0.0073 -0.1205 25 FE2 3d1- 0.0339 0.1337 0.0832 0.2196 0.0950 0.1716 0.0134 -0.0379 -0.0035 0.3036 26 FE2 4f3- -0.0003 0.0002 0.0005 0.0004 0.0001 -0.0002 -0.0511 -0.0166 -0.0151 0.0003 27 FE2 4f2- -0.0053 -0.0109 0.0008 0.0308 0.0019 -0.0308 -0.0078 0.0244 0.0029 0.0329 28 FE2 4f1- -0.0011 0.0165 -0.0121 -0.0384 -0.0104 0.0140 0.0095 -0.0288 -0.0029 -0.0053 29 H23 1s -0.0542 -0.1820 -0.0704 0.3856 0.0338 -0.0737 -0.0122 0.0370 0.0024 0.0451 30 H23 1s -0.0393 -0.1204 -0.0198 0.2331 -0.0469 0.0145 -0.0283 0.0833 0.0062 0.0438 31 O1 2py -0.0128 0.1717 0.1027 0.0590 0.0046 0.0265 0.0565 -0.0487 0.0667 0.0153 32 O1 2py 0.0296 -0.3109 -0.1853 -0.1679 -0.0083 -0.0422 -0.1011 0.0826 -0.1192 -0.0317 33 O1 2py 0.0010 -0.1761 -0.1070 -0.0890 -0.1116 0.1128 0.0932 0.0019 0.1475 0.0889 34 O1 3d2- 0.0057 -0.1934 -0.1471 -0.2478 -0.0934 0.1275 0.3785 -0.2038 0.4601 0.1717 35 O1 3d1- -0.1525 -0.0193 -0.1505 -0.0166 0.0330 0.1242 0.4497 0.2061 -0.2900 -0.6750 36 O23 1s -0.0323 0.0410 0.0471 -0.5030 0.4698 -0.4973 -0.1877 0.5734 0.0541 -0.0798 37 O23 1s -0.0351 -0.0632 0.0713 -0.1666 0.4445 -0.5728 -0.2438 0.7448 0.0720 -0.1547 38 O23 2px 0.0348 -0.1751 -0.0843 -0.1875 -0.0585 0.0378 0.0768 -0.0271 0.1200 -0.0264 39 O23 2px -0.0349 0.0976 0.0970 0.5469 0.1267 -0.1660 -0.1599 0.1156 -0.2063 0.0590 40 O23 2px -0.0222 0.0728 0.0684 0.1131 -0.0049 0.0189 0.1279 0.1027 0.2655 -0.0196 41 O23 2py 0.0368 0.0685 0.0652 -0.1849 -0.0905 0.1256 0.0219 -0.1854 -0.0903 -0.0132 42 O23 2py -0.0020 -0.4917 -0.2094 0.5785 0.2009 -0.3765 -0.0747 0.4416 0.1694 0.0356 43 O23 2py -0.0463 -0.2147 -0.1030 0.0180 -0.2304 0.2157 -0.1238 0.0689 -0.1467 0.1399 44 O23 2pz 0.0173 0.2141 -0.3542 0.0302 -0.0343 -0.0345 -0.0059 0.0212 0.0015 0.0937 45 O23 2pz -0.4373 -0.4219 0.6418 -0.0380 -0.0254 0.0657 0.0044 -0.0245 -0.0009 -0.3412 46 O23 2pz -0.6085 -0.6507 0.9148 0.0402 -0.0778 -0.0783 0.0024 -0.0045 0.0001 0.2472 47 O23 3d2- -0.0599 -0.1651 -0.1108 0.6199 -0.0670 0.1210 -0.0979 -0.5989 -0.5306 0.1315 48 O23 3d1- 0.3009 0.2113 -0.4705 0.0096 0.2408 0.2457 -0.4741 -0.1465 0.2917 -0.2289 49 O23 3d0 0.0606 0.2043 0.1487 -0.2635 -0.0623 0.2552 0.3271 -0.9522 -0.0907 -0.1437 50 O23 3d1+ 0.3494 0.1450 -0.0958 0.0271 0.1007 0.0205 0.7879 0.3226 -0.5064 0.6480 51 O23 3d2+ 0.0391 -0.1314 -0.1085 -0.6417 -0.0663 0.0527 -0.5005 -0.0842 -0.8372 0.1194 52 N12 1s 0.0551 0.0326 -0.0207 0.0128 -0.2423 -0.0200 -0.0076 0.0226 0.0016 -0.0101 53 N12 2px -0.0998 -0.0126 0.0475 -0.0103 0.3784 0.0271 0.0182 -0.0504 -0.0047 0.0404 54 N12 2px 0.1141 0.1643 0.0680 0.0082 -0.6637 -0.0532 -0.0132 0.1630 -0.0660 0.0589 55 N12 2py -0.1453 -0.0538 0.1040 -0.0235 0.6655 0.0520 0.0308 -0.0906 -0.0065 0.0230 56 N12 2py 0.2234 0.2971 0.1218 -0.0037 -1.1977 -0.0905 -0.0744 0.1458 0.0573 -0.0961 57 N12 2pz -0.1043 -0.0534 0.1013 -0.0317 0.5442 0.0486 0.0249 -0.0729 -0.0056 0.0086 58 N12 2pz 0.1546 0.2492 0.0929 0.0519 -1.0018 -0.0868 -0.0268 0.0781 0.0069 -0.2530 59 N3 2py 0.0128 -0.0144 0.0091 -0.0009 0.0042 0.0022 0.0009 -0.0011 -0.0005 -0.0216 60 N3 2py 0.0107 0.0081 0.0016 -0.0051 -0.0254 0.0003 0.0359 -0.0350 -0.0485 -0.0981 61 N45 1s 0.0050 -0.0593 0.0411 0.0241 -0.0076 0.2347 -0.0268 0.0644 0.0049 0.0385 62 N45 2px -0.0299 0.1509 -0.0394 -0.0259 0.0174 -0.3377 0.0429 -0.1080 -0.0081 -0.0703 63 N45 2px -0.1650 0.0624 0.0466 0.0191 -0.0451 0.6750 -0.1872 0.2429 0.0176 0.0356 64 N45 2py -0.0910 0.2446 -0.1113 -0.0534 0.0246 -0.5903 0.0770 -0.1903 -0.0148 -0.1002 65 N45 2py -0.2636 0.1214 0.1647 0.0475 -0.0582 1.2970 -0.1175 0.4160 0.0335 0.2175 66 N45 2pz 0.0838 -0.2018 0.1146 0.0540 -0.0142 0.4975 -0.0644 0.1601 0.0124 0.0789 67 N45 2pz 0.1965 -0.1564 -0.1579 -0.1002 0.0030 -0.9840 0.1066 -0.2545 -0.0194 -0.3007 68 N6 2py -0.0195 -0.0081 -0.0223 -0.0041 -0.0030 -0.0071 0.0008 -0.0034 -0.0001 0.0101 69 N6 2py 0.0115 0.0123 0.0371 0.0071 0.0094 0.0417 -0.0323 -0.0567 -0.0063 0.0742 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0120 -0.0561 0.0443 -0.0191 -0.0024 0.0036 0.0042 -0.0016 0.0243 -0.0139 2 FE1 2py 0.1295 -0.6396 0.5399 -0.2299 -0.0208 0.0443 0.0521 -0.0191 0.2968 -0.2031 3 FE1 2py -0.1672 0.7913 -0.6906 0.3118 0.0392 -0.0606 -0.0710 0.0260 -0.4119 0.3854 4 FE1 2py 0.0663 -0.1200 0.5116 -0.1404 -0.3364 0.1163 0.1205 -0.0198 0.4785 -1.5814 5 FE1 2py 0.0850 -0.0308 0.0786 0.0170 -0.0517 -0.0003 0.0020 0.0042 -0.0077 -0.0671 6 FE1 3d2- 0.1282 0.1119 -0.0518 -0.0041 0.0051 -0.0003 -0.0006 0.0041 -0.0534 -0.1230 7 FE1 3d2- -0.3118 -0.3622 0.1542 -0.0232 0.0121 -0.0062 -0.0043 -0.0115 0.1466 0.4978 8 FE1 3d2- 0.1694 0.1660 -0.0454 0.0478 0.0958 -0.0167 -0.0215 0.0049 -0.1448 -0.1249 9 FE1 3d1- -0.0759 0.0503 -0.0491 0.0229 -0.0119 0.0063 0.0070 -0.0004 0.0170 -0.1994 10 FE1 3d1- 0.1830 -0.2504 0.1498 -0.1068 0.0688 -0.0261 -0.0272 -0.0005 -0.0400 0.8011 11 FE1 3d1- -0.0886 -0.1638 -0.0650 0.0297 0.1241 -0.0108 -0.0019 0.0016 -0.0181 -0.4888 12 FE1 4f3- -0.0008 -0.0046 0.0011 0.0006 0.0171 0.0382 -0.0503 0.9931 0.0604 0.0000 13 FE1 4f2- -0.0797 -0.2135 0.1963 -0.0953 0.3800 -0.0981 -0.1015 0.0413 -0.8309 -0.1140 14 FE1 4f1- 0.0907 -0.6263 -0.5907 0.4604 -0.0578 0.0137 0.0119 0.0015 -0.0454 -0.0425 15 FE2 2py 0.0211 -0.0185 -0.0359 -0.0599 0.0376 -0.0080 -0.0063 -0.0017 0.0172 0.0130 16 FE2 2py 0.2307 -0.2037 -0.4192 -0.7063 0.4470 -0.0951 -0.0756 -0.0210 0.2116 0.1915 17 FE2 2py -0.2877 0.2561 0.5143 0.8690 -0.5951 0.1250 0.0996 0.0275 -0.2733 -0.3395 18 FE2 2py 0.2635 0.0108 -0.3350 -0.2146 0.6690 -0.1139 -0.0923 -0.0174 0.0891 1.0878 19 FE2 2py 0.0686 0.0118 -0.0795 -0.0175 0.0237 -0.0020 -0.0041 -0.0022 -0.0208 0.0667 20 FE2 3d2- 0.2334 0.0132 0.0671 0.0716 -0.0448 0.0322 0.0328 0.0044 -0.0448 0.0682 21 FE2 3d2- -0.5584 -0.0747 -0.1870 -0.2454 0.1249 -0.0894 -0.0913 -0.0139 0.1387 -0.2369 22 FE2 3d2- 0.2873 0.0367 0.1029 0.0398 -0.1338 0.0790 0.0888 0.0122 -0.0190 -0.3431 23 FE2 3d1- 0.1335 -0.0299 -0.0385 -0.0711 0.0057 0.0089 0.0111 -0.0004 0.0086 -0.1077 24 FE2 3d1- -0.3134 0.1423 0.1245 0.2888 -0.0261 -0.0146 -0.0209 0.0038 -0.0574 0.4018 25 FE2 3d1- 0.2706 -0.0320 -0.0368 0.0581 0.1426 0.0070 0.0216 0.0053 -0.0447 -0.1230 26 FE2 4f3- 0.0002 0.0001 0.0032 0.0047 -0.0314 -0.7425 0.6626 0.0625 -0.0043 0.0006 27 FE2 4f2- 0.1219 0.0729 0.1540 0.4128 0.4931 -0.4450 -0.4741 -0.0334 0.2960 -0.0677 28 FE2 4f1- 0.0412 -0.0725 -0.0354 -0.2417 -0.6176 -0.4641 -0.5490 0.0080 -0.1212 0.0350 29 H23 1s -0.1417 0.0627 -0.0478 0.1033 -0.0477 -0.0032 -0.0065 0.0045 -0.0590 -0.0710 30 H23 1s -0.0782 0.1502 0.1405 -0.0363 0.1439 0.0504 0.0653 -0.0097 0.1831 0.3441 31 O1 2py -0.0898 -0.0294 0.0115 -0.0355 0.0359 -0.0139 0.0002 0.0059 0.0585 -0.0225 32 O1 2py 0.1816 0.0532 -0.0357 0.0796 -0.0845 0.0198 -0.0015 -0.0022 -0.1380 0.0717 33 O1 2py -0.2872 -0.0587 -0.0377 -0.0109 -0.0068 0.0038 -0.0306 -0.0345 -0.0205 0.1595 34 O1 3d2- -0.5519 -0.0537 0.0124 -0.0035 0.0505 -0.0546 -0.0201 0.0201 0.1740 -0.0267 35 O1 3d1- -0.1633 0.1132 -0.1300 -0.0331 0.1189 -0.0696 -0.0318 -0.0222 -0.0542 0.1464 36 O23 1s 0.3479 0.6069 -0.0322 0.4922 -0.1799 0.0489 0.0421 0.0185 -0.1875 -0.3939 37 O23 1s 0.5716 0.7956 -0.0243 0.5809 -0.1789 0.0524 0.0488 0.0133 -0.0809 -0.6780 38 O23 2px 0.0970 -0.0627 -0.0063 -0.0530 -0.0104 -0.0120 0.0073 0.0187 -0.0260 -0.0150 39 O23 2px -0.2236 0.2712 0.0322 0.1846 0.0272 0.0344 0.0144 -0.0235 0.0824 -0.1085 40 O23 2px 0.1621 0.1654 0.0438 0.0899 -0.0185 0.0643 0.0119 -0.0500 -0.0454 -0.2701 41 O23 2py -0.0136 -0.1669 0.0078 -0.1674 0.0620 -0.0111 -0.0201 -0.0159 0.0705 -0.0629 42 O23 2py -0.0191 0.5750 -0.0062 0.4879 -0.1371 0.0525 0.0640 0.0257 -0.1320 -0.0615 43 O23 2py -0.3091 0.1726 -0.0206 0.1194 -0.0287 0.0157 0.0450 0.0441 -0.1090 -0.1124 44 O23 2pz 0.0444 -0.0690 0.0664 0.1084 0.0561 0.0030 0.0057 0.0026 -0.0432 0.3021 45 O23 2pz -0.1132 0.2133 -0.1555 -0.2838 -0.2640 0.0338 0.0264 -0.0072 0.1724 -1.3873 46 O23 2pz 0.0430 -0.2064 0.3986 0.1046 -0.2482 0.0653 0.0801 0.0142 0.0828 -1.2987 47 O23 3d2- -0.3688 0.2281 -0.0868 0.3040 -0.1374 0.0034 -0.0423 -0.0243 -0.1105 -0.1365 48 O23 3d1- -0.0585 0.4262 -0.6666 -0.3319 0.2350 -0.0711 -0.1013 0.0252 -0.0343 -0.6573 49 O23 3d0 0.5516 0.2384 0.1067 0.0516 0.0380 0.0547 0.0614 0.0015 -0.0007 -0.0259 50 O23 3d1+ 0.1584 0.1128 -0.2328 -0.1525 -0.0074 -0.0273 0.0397 -0.0445 0.0370 -0.5520 51 O23 3d2+ -0.4300 -0.1972 0.0691 -0.1779 0.1376 -0.0028 -0.0528 -0.0755 0.2611 0.0466 52 N12 1s -0.0012 0.0452 -0.0365 0.0140 -0.0047 -0.0022 -0.0029 0.0013 -0.0186 0.0191 53 N12 2px -0.0206 -0.1019 0.0801 -0.0292 0.0024 0.0035 0.0028 -0.0008 0.0441 -0.0536 54 N12 2px -0.0593 -0.0365 0.0224 -0.0289 -0.0176 0.0131 0.0134 0.0363 0.0706 -0.0777 55 N12 2py 0.0050 -0.1812 0.1531 -0.0622 -0.0018 0.0084 0.0113 -0.0079 0.0908 -0.1595 56 N12 2py 0.0106 0.0397 0.0188 0.0117 -0.0337 0.0118 0.0136 -0.0191 0.0124 0.1143 57 N12 2pz 0.0148 -0.1419 0.1058 -0.0449 0.0053 0.0029 0.0042 -0.0044 0.0558 -0.0992 58 N12 2pz 0.0398 0.0522 0.0054 0.0020 -0.0479 0.0080 0.0041 -0.0037 0.0438 -0.0108 59 N3 2py 0.0184 -0.0012 0.0056 -0.0053 -0.0028 0.0025 0.0016 0.0012 0.0075 -0.0187 60 N3 2py 0.0549 0.0534 -0.0132 0.0299 0.0000 -0.0035 -0.0077 0.0245 -0.0489 0.1405 61 N45 1s 0.0171 0.0067 0.0177 0.0340 -0.0146 0.0019 0.0014 0.0007 -0.0117 0.0121 62 N45 2px -0.0624 -0.0231 -0.0508 -0.0779 0.0425 -0.0115 -0.0062 -0.0036 0.0297 -0.0033 63 N45 2px -0.0602 -0.0072 -0.0330 -0.0406 0.0803 -0.0470 -0.0017 -0.0039 0.0299 0.1720 64 N45 2py -0.0415 -0.0414 -0.0910 -0.1459 0.0912 -0.0173 -0.0153 -0.0040 0.0533 0.0323 65 N45 2py 0.1122 0.0220 -0.0315 -0.0118 0.0704 0.0026 -0.0251 -0.0041 0.0050 0.0354 66 N45 2pz 0.0181 0.0379 0.0667 0.1145 -0.0526 0.0120 0.0095 0.0033 -0.0392 -0.0088 67 N45 2pz -0.1886 0.0247 0.0370 0.0383 -0.1016 0.0230 0.0156 0.0008 -0.0239 -0.1293 68 N6 2py 0.0333 -0.0010 -0.0019 -0.0061 0.0093 -0.0019 0.0005 -0.0009 0.0011 0.0203 69 N6 2py 0.1064 0.0166 0.0097 0.0261 -0.0332 -0.0014 0.0277 0.0054 -0.0228 -0.1263 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0010 -0.0044 -0.0026 -0.0036 -0.0002 -0.0011 0.0017 -0.0021 0.0015 0.0009 2 FE1 2py 0.0073 -0.0602 -0.0397 -0.0410 0.0334 -0.0420 0.0512 -0.0645 0.0444 -0.0170 3 FE1 2py -0.0138 0.0980 0.1388 0.0657 -0.0508 0.0844 -0.1013 0.1330 -0.0914 0.0179 4 FE1 2py 0.1995 0.4182 -1.7872 -0.0010 0.0243 -0.4842 0.0176 -0.2015 0.1052 0.1931 5 FE1 2py -0.0363 -0.0794 0.1074 -0.0433 0.0576 -0.1347 -0.0442 0.0326 -0.0291 -0.0607 6 FE1 3d2- 0.0438 -0.0098 0.0040 0.0422 -0.0214 -0.0846 -0.0186 0.0183 -0.0176 -0.0197 7 FE1 3d2- -0.2193 -0.0514 0.1091 -0.2235 0.0811 0.3471 0.1145 -0.1113 0.1021 0.0564 8 FE1 3d2- 0.6855 -0.1474 0.5713 0.4913 -0.2709 -1.0505 -0.2812 0.3125 -0.2798 0.0038 9 FE1 3d1- 0.0993 0.0501 -0.0718 0.0407 0.0060 0.0596 -0.0097 0.0158 -0.0105 0.0237 10 FE1 3d1- -0.4254 -0.3576 0.4463 -0.2633 -0.0061 -0.2133 0.1146 -0.1412 0.1037 -0.1077 11 FE1 3d1- 0.4856 0.0675 0.9891 0.2378 0.0291 1.2696 -0.1398 0.4250 -0.2506 -0.2537 12 FE1 4f3- -0.0002 -0.0013 0.0008 0.0003 0.0021 0.0018 -0.0176 0.0024 0.0197 -0.0022 13 FE1 4f2- 0.0147 0.0591 -0.1297 0.0201 0.0357 0.0068 0.0003 -0.0088 0.0032 -0.0014 14 FE1 4f1- 0.0166 0.0756 -0.0762 0.0544 -0.0157 -0.0386 -0.0063 -0.0023 0.0004 0.0064 15 FE2 2py 0.0091 -0.0030 0.0055 0.0010 -0.0001 0.0013 0.0018 -0.0014 0.0013 0.0032 16 FE2 2py 0.1738 -0.0521 0.0539 0.0324 0.0251 0.0753 0.0426 -0.0303 0.0197 -0.0902 17 FE2 2py -0.3209 0.0571 -0.1307 -0.1057 -0.0435 -0.1475 -0.0901 0.0642 -0.0445 0.1598 18 FE2 2py 1.3715 0.7105 0.8202 1.1271 0.2471 0.5562 0.0936 0.0994 -0.0657 -0.4648 19 FE2 2py -0.0444 -0.1768 -0.0431 -0.0513 0.1125 0.1481 -0.0640 0.1215 -0.1338 -0.3931 20 FE2 3d2- 0.1004 -0.0120 -0.0352 0.0185 -0.0940 0.0601 -0.0137 0.0284 -0.0179 -0.0101 21 FE2 3d2- -0.4398 -0.0560 0.1377 -0.1575 0.3606 -0.2327 0.0784 -0.1398 0.0921 -0.0018 22 FE2 3d2- 0.3922 -0.2735 -0.5972 0.1061 -1.2778 0.6925 -0.2524 0.3639 -0.2313 0.4125 23 FE2 3d1- -0.2235 -0.0592 0.0209 -0.0225 -0.0337 0.0503 0.0143 -0.0054 0.0066 -0.0316 24 FE2 3d1- 0.8898 0.3948 -0.1045 0.2148 0.1234 -0.1985 -0.1113 0.0909 -0.0788 0.1293 25 FE2 3d1- -0.4748 0.2596 0.8835 0.9284 -0.5676 1.2650 0.3284 -0.1210 0.1595 0.1130 26 FE2 4f3- 0.0000 -0.0002 -0.0012 -0.0005 0.0008 -0.0003 0.0084 -0.0067 -0.0169 -0.0015 27 FE2 4f2- -0.0813 -0.0822 -0.0302 -0.0721 -0.0445 -0.0098 -0.0101 0.0082 -0.0058 -0.0009 28 FE2 4f1- 0.0501 0.0838 -0.0025 0.0754 -0.0160 0.0216 -0.0013 0.0076 -0.0034 -0.0004 29 H23 1s -0.0128 1.4019 0.2800 -1.0946 -0.3175 -0.0676 -0.3417 0.3605 -0.2626 -0.0835 30 H23 1s -0.8034 1.0641 -1.2683 2.5507 0.3998 -0.1542 -0.6143 0.7137 -0.5569 0.5550 31 O1 2py 0.0688 0.0502 -0.0119 0.0880 -0.2819 -0.0349 0.1153 0.0423 0.1213 0.2291 32 O1 2py -0.2051 -0.1781 0.0853 -0.3105 0.7306 0.0916 -0.2905 -0.0755 -0.3126 -0.6739 33 O1 2py -0.3993 0.1359 0.1152 -0.3002 -0.0567 0.0202 0.4328 0.1579 0.5569 0.7466 34 O1 3d2- 0.1073 0.0811 -0.0732 0.0956 0.0499 0.0281 0.0212 -0.0804 0.0105 0.0057 35 O1 3d1- 0.0477 0.0089 0.0444 0.0253 -0.0368 0.1022 -0.0202 0.0146 0.0339 0.0031 36 O23 1s 1.2582 0.3426 -0.3511 0.2490 -0.0006 0.1900 0.6434 -0.7447 0.5559 0.0749 37 O23 1s 2.0120 0.6890 -0.6351 0.2713 0.0439 0.4240 1.4742 -1.7215 1.2873 0.0894 38 O23 2px -0.0615 -0.3402 0.1628 -0.3564 0.2421 0.0234 0.1955 0.1003 0.1541 -0.2697 39 O23 2px 0.4339 1.3795 -0.6474 1.1079 -0.6981 -0.1024 -0.5853 -0.1106 -0.4679 0.8439 40 O23 2px 0.5258 0.1309 -0.2939 0.4539 -0.1392 -0.1902 0.1068 1.1846 0.1256 -0.5012 41 O23 2py 0.0448 -0.4786 0.3150 -0.4180 -0.2281 0.0290 0.1589 -0.3508 0.1362 0.0381 42 O23 2py 0.3142 2.0151 -1.0865 1.2444 0.4463 -0.1195 -0.6253 1.1050 -0.5318 -0.0101 43 O23 2py 0.1477 0.5222 -0.0412 0.2669 -0.7315 -0.1560 -0.4686 -0.1498 -0.4485 0.9578 44 O23 2pz 0.1987 0.1493 0.5315 0.2016 0.0472 0.0370 0.0603 -0.0199 0.0296 0.0454 45 O23 2pz -0.7197 -0.4037 -1.8373 -0.6578 -0.1192 -0.2447 -0.1809 0.0256 -0.0742 -0.0704 46 O23 2pz -0.3138 0.3418 0.6352 0.2587 -0.6335 1.0108 0.2341 -0.1477 0.2607 0.8728 47 O23 3d2- 0.4888 -0.5913 -0.1421 0.3422 0.1878 0.0484 0.1283 -0.0802 0.0973 -0.0380 48 O23 3d1- -0.2227 0.0213 -0.0582 0.0215 0.0034 -0.0296 0.0308 -0.0159 -0.0261 0.0449 49 O23 3d0 0.1105 0.6120 -0.0594 -0.1167 0.0607 -0.0041 -0.1049 0.1140 -0.0890 -0.1165 50 O23 3d1+ -0.1819 -0.0034 -0.0779 -0.0149 0.0478 -0.1288 -0.0533 -0.0019 0.0653 0.0182 51 O23 3d2+ -0.1599 0.4321 -0.0137 -0.0885 -0.0334 -0.0007 0.0177 0.0613 0.0320 0.0145 52 N12 1s -0.0336 0.0033 0.0031 -0.0217 0.0198 0.0169 0.0108 -0.0016 -0.0005 -0.0002 53 N12 2px 0.0638 -0.0178 0.1542 0.0940 -0.1555 -0.4646 0.4819 0.3489 -0.3575 -0.2184 54 N12 2px -0.1315 0.0958 -0.2471 -0.1069 0.0416 0.1255 0.5343 0.1015 -0.2452 -0.2777 55 N12 2py 0.1081 0.0280 -0.1176 0.0352 -0.0914 -0.1369 -0.2428 -0.3268 0.2959 -0.1971 56 N12 2py -0.1869 0.0633 -0.3795 -0.1479 -0.0621 -0.0457 -0.0500 -0.4425 0.4311 -0.1128 57 N12 2pz 0.0920 -0.0893 0.2700 -0.0125 0.1680 0.4848 -0.1289 0.3033 -0.2208 0.3664 58 N12 2pz -0.1520 -0.0047 -0.2530 -0.0918 0.1569 -0.1167 0.0168 -0.0512 0.0205 0.4652 59 N3 2py -0.0106 0.0491 -0.2578 -0.0923 0.0899 0.1897 0.4697 -0.0255 -0.0206 0.1533 60 N3 2py 0.0107 -0.0202 -0.0526 -0.0137 -0.0750 -0.2353 0.3530 -0.0561 -0.0534 0.2496 61 N45 1s -0.0279 0.0042 0.0092 -0.0209 0.0292 -0.0096 -0.0030 0.0021 0.0043 0.0139 62 N45 2px 0.0355 -0.0689 -0.1248 -0.0256 -0.2806 0.1720 -0.0766 0.5481 0.4278 -0.3235 63 N45 2px 0.0403 0.1270 0.1488 -0.0163 0.3638 -0.1978 0.0047 0.2603 0.4533 -0.4324 64 N45 2py 0.1307 0.0420 0.0524 0.0983 -0.0950 0.1263 0.1239 -0.3324 -0.2120 -0.2267 65 N45 2py -0.1150 0.1743 0.3474 0.2410 0.1363 0.1042 0.2828 -0.4159 -0.0357 -0.2056 66 N45 2pz -0.0748 0.1566 0.1833 0.2417 -0.1725 0.3229 0.2147 -0.1442 0.1481 -0.4668 67 N45 2pz -0.0034 -0.0929 -0.2082 -0.1923 0.0585 -0.2453 -0.0217 0.0292 -0.0494 -0.5906 68 N6 2py 0.0373 0.0777 0.1277 0.0646 0.2177 -0.1257 0.1132 0.0465 0.4356 0.1865 69 N6 2py -0.0847 -0.0312 0.0449 0.1276 -0.2363 0.1865 0.0487 0.0840 0.3231 0.2961 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0006 -0.0050 0.0021 -0.0088 -0.0056 0.0044 -0.0052 0.0226 -0.0237 -0.0176 2 FE1 2py -0.0126 0.1214 -0.0263 0.2070 0.0579 -0.0229 -0.0002 -0.0083 0.0015 0.0103 3 FE1 2py 0.0215 -0.2301 0.0475 -0.4791 -0.1312 0.0559 -0.0059 0.0362 -0.0267 -0.0486 4 FE1 2py -0.1103 0.9054 -0.6779 2.3087 0.9046 -0.0307 -0.0497 -0.2412 -0.0185 0.4791 5 FE1 2py -0.0899 0.6549 -0.1170 0.5351 0.4606 0.4376 0.2225 0.0038 0.5255 -0.3127 6 FE1 3d2- 0.0083 -0.0299 0.0106 0.0309 -0.0439 0.0634 0.0012 -0.0116 0.0146 -0.0017 7 FE1 3d2- -0.0461 0.1771 -0.0348 -0.1843 0.2442 -0.3804 -0.0100 0.0559 -0.0890 0.0089 8 FE1 3d2- 0.1222 -0.4751 -0.0949 0.0474 -2.0012 2.4023 -0.0022 0.1024 0.1518 -0.1866 9 FE1 3d1- 0.0032 -0.0249 0.0031 -0.0127 0.0252 -0.0393 0.0079 -0.0002 0.0210 -0.0077 10 FE1 3d1- -0.0219 0.1610 -0.0067 0.0261 -0.1760 0.1776 -0.0439 0.0117 -0.1298 0.0304 11 FE1 3d1- -0.0180 -0.0935 0.5998 -2.1486 1.2392 -0.9903 0.0556 -0.2789 0.2790 -0.3470 12 FE1 4f3- -0.0254 -0.0057 0.0016 0.0018 -0.0018 0.0009 0.0208 -0.0034 -0.0053 0.0019 13 FE1 4f2- 0.0075 -0.0128 0.0136 0.0697 0.0152 -0.0094 0.0033 0.0116 0.0010 0.0053 14 FE1 4f1- -0.0008 0.0074 -0.0029 0.0465 -0.0042 -0.0043 -0.0057 -0.0172 -0.0078 0.0110 15 FE2 2py -0.0010 0.0056 -0.0099 0.0024 0.0092 0.0037 -0.0009 0.0287 -0.0202 -0.0014 16 FE2 2py 0.0308 -0.0881 0.2055 -0.0377 -0.0766 -0.0076 0.0001 -0.0092 0.0002 -0.0097 17 FE2 2py -0.0599 0.1595 -0.4539 0.0768 0.1776 0.0136 -0.0035 0.0461 -0.0213 0.0312 18 FE2 2py 0.2524 -0.7249 1.9492 -0.8728 -0.9587 0.2133 -0.0325 -0.3141 -0.0023 -0.3479 19 FE2 2py 0.1771 -0.5362 0.5502 -0.1278 -0.2821 0.5029 -0.0155 0.3021 0.0662 0.3648 20 FE2 3d2- -0.0014 0.0328 0.0236 0.0111 0.0595 0.0551 0.0009 -0.0071 0.0113 0.0121 21 FE2 3d2- 0.0101 -0.1617 -0.1245 -0.0358 -0.3189 -0.3204 -0.0058 0.0300 -0.0675 -0.0684 22 FE2 3d2- -0.0144 0.3128 0.1780 0.0410 2.3836 1.6099 0.0469 0.3436 0.1371 0.2750 23 FE2 3d1- 0.0070 -0.0157 0.0261 -0.0032 0.0316 0.0178 -0.0022 -0.0031 -0.0114 -0.0167 24 FE2 3d1- -0.0413 0.1171 -0.1264 -0.0064 -0.1876 -0.0562 0.0125 -0.0034 0.0801 0.0904 25 FE2 3d1- 0.1685 -0.1334 2.0739 -0.7208 1.1178 0.5784 0.0622 0.3755 -0.1445 -0.5730 26 FE2 4f3- -0.0230 -0.0046 0.0008 0.0003 -0.0010 0.0004 -0.0179 0.0029 0.0069 -0.0016 27 FE2 4f2- -0.0011 -0.0188 -0.0513 -0.0066 0.0152 -0.0037 -0.0039 -0.0120 -0.0029 0.0081 28 FE2 4f1- 0.0013 0.0026 0.0313 -0.0050 -0.0056 -0.0050 -0.0027 -0.0161 -0.0028 -0.0060 29 H23 1s 0.0093 -0.1815 -0.0452 -0.1069 0.0881 0.6723 0.2070 0.1549 0.5992 0.0717 30 H23 1s -0.0570 0.3101 -0.5745 -0.3331 -0.0448 -0.8224 -0.9475 -0.7361 -2.5393 -0.2208 31 O1 2py -0.2043 -0.0773 0.0402 0.0433 -0.0534 -0.0314 0.0078 0.0293 0.0161 -0.0039 32 O1 2py 0.5389 0.2186 -0.2073 -0.2343 0.1685 -0.0527 -0.0408 -0.1709 -0.0551 0.0239 33 O1 2py -1.4976 -0.3748 -0.5240 -0.5547 -0.3674 -2.2306 -0.0186 0.0234 -0.2516 -0.0915 34 O1 3d2- 0.1167 0.0300 0.1366 0.1461 0.0071 0.0934 0.0103 0.0273 0.0082 -0.0017 35 O1 3d1- 0.0019 0.0115 0.0767 -0.0689 0.1254 -0.0093 0.0474 0.0016 -0.0167 0.0077 36 O23 1s 0.0974 0.0211 1.1431 1.1918 -0.2091 -0.5826 0.0594 0.0291 0.0202 -0.0307 37 O23 1s 0.2323 0.0383 2.7417 2.8992 -0.4516 -1.2308 0.2836 0.2208 0.3702 -0.0633 38 O23 2px -0.3229 -0.0104 0.0198 -0.0158 0.0413 -0.0186 -0.0229 -0.0357 -0.0378 -0.0033 39 O23 2px 0.8922 0.0087 0.0873 0.2541 -0.1279 0.2901 0.0634 0.1508 0.0745 0.0066 40 O23 2px -2.1890 -0.2241 0.3387 0.2570 0.3210 2.0836 -0.5170 -0.5246 -1.1410 -0.0215 41 O23 2py 0.1920 0.0131 0.0347 0.0398 -0.0405 -0.1332 -0.0041 -0.0072 -0.0346 -0.0110 42 O23 2py -0.5048 -0.0540 -0.0333 0.0324 0.1315 0.5088 -0.0301 -0.0675 0.0347 0.0507 43 O23 2py 1.2090 0.1722 -1.0908 -0.8626 -0.2172 -1.1615 -0.9818 -0.8688 -2.5958 -0.1996 44 O23 2pz -0.0761 0.4285 0.0860 -0.1585 -0.0718 0.0389 0.0022 -0.0056 0.0125 -0.0292 45 O23 2pz 0.2076 -1.2207 -0.5705 0.9157 0.4391 -0.1904 -0.0146 0.0393 -0.0437 0.2064 46 O23 2pz -0.7594 4.1504 -0.3837 0.0812 3.6730 -0.3985 0.1736 -0.0638 0.3108 0.0128 47 O23 3d2- -0.0927 0.0254 0.0556 0.0597 0.0003 -0.1107 0.0025 -0.0202 0.0199 0.0067 48 O23 3d1- -0.0289 0.1446 -0.0801 0.1002 0.1240 -0.0111 -0.0381 0.0055 0.0330 -0.0076 49 O23 3d0 0.0005 0.0032 0.0156 0.0023 -0.0005 -0.0988 0.0039 -0.0720 0.0444 0.0176 50 O23 3d1+ -0.0117 0.0693 -0.1361 0.1404 -0.0765 0.0066 0.0844 -0.0266 -0.0124 0.0014 51 O23 3d2+ -0.1517 -0.0355 0.1532 0.1433 0.0096 0.1848 0.0087 0.0443 0.0028 -0.0070 52 N12 1s 0.0063 -0.0204 0.0305 -0.0853 0.0052 0.0349 -0.2717 0.3977 -0.9967 0.6630 53 N12 2px 0.2316 -0.0594 0.0955 0.0127 0.3021 -0.1840 0.6020 0.2583 -0.1443 -0.0046 54 N12 2px 0.3009 0.0604 0.1607 -0.0380 0.8558 -0.8720 -0.9153 -0.4130 0.0854 0.1029 55 N12 2py -0.1445 0.0953 0.0608 -0.4838 0.0003 0.1734 -0.2966 0.2119 0.0358 -0.0167 56 N12 2py -0.2197 0.3195 -0.0116 0.0902 0.1981 -0.0551 0.3604 -0.2710 -0.2769 0.2330 57 N12 2pz 0.0200 -0.1244 -0.1347 0.3776 -0.2105 0.0487 -0.1388 -0.3524 -0.1889 0.2083 58 N12 2pz 0.0367 -0.2073 -0.2383 0.9719 -0.6801 0.1789 0.1187 0.6108 0.0190 -0.1215 59 N3 2py 0.1033 0.1605 -0.0851 -0.3176 -0.2417 0.2440 0.2863 -0.2610 -0.0581 0.0602 60 N3 2py 0.1365 0.2007 -0.1797 0.0362 -0.6221 0.6967 -0.4034 0.4588 0.1093 -0.0842 61 N45 1s -0.0058 0.0362 -0.0625 0.0308 0.0332 0.0338 -0.0561 0.0748 -0.6039 -1.2352 62 N45 2px 0.3205 0.2594 -0.0769 0.0801 -0.2997 -0.0875 -0.3830 0.4959 0.1583 -0.1330 63 N45 2px 0.3159 0.2137 -0.1469 0.0774 -0.9563 -0.5571 0.5360 -0.8902 -0.3144 0.0835 64 N45 2py -0.1912 -0.2296 -0.5137 0.1143 0.1188 0.1702 0.2828 0.0554 -0.1396 -0.0841 65 N45 2py -0.1257 -0.3763 0.0845 -0.0275 -0.2111 -0.0554 -0.4164 -0.1172 0.1064 -0.1599 66 N45 2pz 0.0212 -0.1418 -0.4528 0.1594 -0.1314 0.0100 0.1061 0.4548 0.1005 0.1487 67 N45 2pz -0.0107 -0.1768 -0.9784 0.3027 -0.5216 -0.0001 -0.1691 -0.7184 -0.0397 0.0802 68 N6 2py 0.2294 -0.2504 -0.2153 -0.0219 0.3264 0.1388 -0.3037 -0.2668 0.1097 -0.0004 69 N6 2py 0.2578 -0.2884 0.1389 -0.0899 0.7178 0.4516 0.4625 0.5113 -0.1509 -0.0346 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0235 -0.0364 0.0241 -0.0614 0.0803 0.0680 -0.5374 0.9098 -0.6521 2 FE1 2py 0.0011 -0.0039 0.0042 -0.0174 0.0156 0.0456 -0.3591 0.6208 -0.4667 3 FE1 2py 0.0286 -0.0380 0.0201 -0.0357 0.0738 -0.0311 0.1945 -0.3596 0.3148 4 FE1 2py -0.0308 -0.0224 -0.0731 0.2712 -0.5686 -0.6695 0.0032 0.1789 -0.6485 5 FE1 2py -0.0834 0.1446 0.0373 0.0025 0.1117 2.0686 1.9913 -0.3956 -2.1751 6 FE1 3d2- 0.0007 0.0011 -0.0008 0.0056 -0.0023 0.0024 0.0029 -0.0009 -0.0022 7 FE1 3d2- -0.0167 0.0163 -0.0196 -0.0487 0.0164 -0.0071 -0.0123 0.0131 0.0111 8 FE1 3d2- 0.3538 -0.5816 1.2904 0.4910 0.3005 -0.5919 -0.4352 0.0015 0.5973 9 FE1 3d1- 0.0026 -0.0007 -0.0040 0.0004 -0.0029 0.0039 0.0003 -0.0034 -0.0027 10 FE1 3d1- -0.0235 0.0134 0.0631 0.0058 0.0320 -0.0122 -0.0091 0.0303 0.0250 11 FE1 3d1- 0.1534 -0.0282 -1.1458 -0.7274 0.3607 -0.2895 -0.2655 0.0378 0.5834 12 FE1 4f3- -0.0145 -0.0106 -0.0004 0.0002 -0.0004 0.0002 -0.0010 0.0001 0.0009 13 FE1 4f2- -0.0052 0.0066 0.0083 0.0032 -0.0047 -0.0009 -0.0043 0.0004 0.0004 14 FE1 4f1- -0.0018 0.0010 -0.0092 -0.0034 0.0014 -0.0023 -0.0007 -0.0020 -0.0012 15 FE2 2py 0.0149 -0.0263 -0.0122 0.0880 0.0173 0.0697 0.7036 0.8357 0.5928 16 FE2 2py 0.0049 -0.0062 -0.0030 0.0200 0.0007 0.0487 0.4714 0.5726 0.4267 17 FE2 2py 0.0079 -0.0206 -0.0094 0.0679 0.0250 -0.0366 -0.2565 -0.3359 -0.2928 18 FE2 2py 0.1576 -0.1679 0.0058 -0.5484 -0.1739 -0.6021 0.0678 0.2082 0.5996 19 FE2 2py 0.1267 -0.1175 0.0489 0.0045 0.0009 1.8368 -2.0880 0.1456 2.2559 20 FE2 3d2- 0.0020 -0.0006 -0.0019 -0.0057 0.0024 0.0012 -0.0040 0.0000 0.0034 21 FE2 3d2- -0.0244 0.0228 0.0247 0.0378 -0.0270 0.0014 0.0179 0.0084 -0.0166 22 FE2 3d2- 0.4043 -0.5368 -1.0779 -0.2042 0.6085 -0.5356 0.4911 -0.1361 -0.6164 23 FE2 3d1- -0.0034 0.0037 -0.0057 0.0038 0.0039 -0.0017 0.0029 0.0023 -0.0058 24 FE2 3d1- 0.0191 -0.0215 0.0676 -0.0163 -0.0301 -0.0008 -0.0198 -0.0216 0.0355 25 FE2 3d1- 0.1602 -0.1102 -1.0180 -0.7326 0.3229 0.3057 -0.2826 0.0340 0.6165 26 FE2 4f3- -0.0163 -0.0107 -0.0001 -0.0004 -0.0005 -0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- 0.0017 -0.0033 0.0068 0.0022 -0.0004 0.0005 -0.0039 0.0004 0.0004 28 FE2 4f1- -0.0002 -0.0002 0.0046 0.0032 -0.0011 -0.0011 0.0009 -0.0008 0.0027 29 H23 1s -0.3091 0.5359 -0.0388 0.1352 0.2110 0.0995 -0.0503 -0.0322 0.0358 30 H23 1s 1.7422 -2.9130 0.1870 -0.7168 -1.2360 -1.8766 0.2566 -0.1062 -0.1886 31 O1 2py -0.0032 0.0085 0.0054 -0.0022 -0.0103 -0.0166 -0.0019 0.0019 0.0026 32 O1 2py 0.0407 0.0020 -0.0337 0.0159 0.0635 0.1466 0.0076 -0.0219 -0.0097 33 O1 2py -0.5877 0.0453 -0.0644 -0.2114 -0.5483 -1.0188 -0.0030 0.0791 -0.0026 34 O1 3d2- 0.0176 0.0178 0.0044 0.0006 -0.0053 0.0258 0.0006 0.0067 -0.0009 35 O1 3d1- 0.0063 -0.0035 -0.0427 -0.0146 0.0081 -0.0005 0.0097 -0.0007 0.0040 36 O23 1s -0.2178 0.3197 -0.0271 -0.0951 -0.2877 0.3828 -0.0174 0.0470 0.0174 37 O23 1s -0.8769 1.3445 -0.1203 -0.1760 -0.7313 1.3437 -0.0769 0.2464 0.0456 38 O23 2px 0.0001 -0.0001 -0.0080 0.0055 0.0181 0.0217 0.0045 0.0238 -0.0048 39 O23 2px 0.1383 -0.0832 0.0517 -0.0582 -0.1778 -0.2320 -0.0035 -0.0569 0.0058 40 O23 2px 0.5658 -2.4172 0.1049 -0.1938 -0.0580 -1.7803 0.1559 -0.0325 -0.0934 41 O23 2py -0.0183 0.0194 -0.0024 0.0061 0.0118 0.0041 0.0036 0.0456 -0.0036 42 O23 2py 0.1593 -0.2953 0.0131 -0.0853 -0.1859 -0.1028 0.0077 -0.1440 -0.0036 43 O23 2py 1.9672 -2.4540 0.1405 -0.6164 -1.1730 -5.1550 0.2906 0.1032 -0.2129 44 O23 2pz -0.0008 0.0092 0.0448 -0.0475 0.0184 0.0044 -0.0131 0.0031 0.0180 45 O23 2pz -0.0061 -0.0353 -0.2918 0.3938 -0.1785 -0.0113 -0.0195 -0.0104 -0.1988 46 O23 2pz -0.1620 0.3857 -0.7418 -1.5542 0.7756 -0.0222 1.7163 -0.2439 -2.1227 47 O23 3d2- -0.0183 -0.0140 -0.0037 -0.0036 -0.0053 0.0202 -0.0004 -0.0055 0.0032 48 O23 3d1- -0.0125 0.0173 -0.0069 -0.0007 0.0011 -0.0029 0.0379 -0.0082 -0.0333 49 O23 3d0 -0.0316 0.0522 -0.0149 -0.0082 -0.0228 -0.0021 -0.0034 0.0016 0.0047 50 O23 3d1+ -0.0070 0.0124 0.0443 0.0188 -0.0066 -0.0005 0.0088 -0.0039 -0.0227 51 O23 3d2+ -0.0375 -0.0232 0.0045 -0.0017 -0.0039 0.0194 0.0002 0.0108 -0.0015 52 N12 1s -0.4361 0.4703 0.1649 0.1027 -0.0601 0.1690 0.1797 -0.0507 -0.2040 53 N12 2px -0.3861 -0.2861 0.3816 0.0636 0.0571 -0.0380 -0.0097 -0.0077 0.0011 54 N12 2px 0.6302 0.6224 -1.1549 -0.2660 -0.1959 0.0385 -0.0395 0.0727 0.0022 55 N12 2py 0.1859 0.1946 -0.0211 0.2151 -0.4924 0.1053 0.0606 0.0098 -0.1147 56 N12 2py -0.4201 -0.2511 0.0818 -0.4427 1.0225 -0.7034 -0.3873 0.0531 0.4772 57 N12 2pz -0.0758 0.1061 -0.2615 -0.2561 0.5015 0.0790 0.0594 -0.0138 -0.0266 58 N12 2pz 0.0722 -0.1903 0.8296 0.7764 -1.2117 -0.5312 -0.4137 0.1244 0.2115 59 N3 2py -0.2364 -0.1225 -0.3633 0.0284 -0.2879 0.0859 0.0266 0.0135 -0.0471 60 N3 2py 0.4152 0.1913 1.0957 0.0530 0.6746 -0.3924 -0.1323 -0.0403 0.2105 61 N45 1s -0.2610 0.3412 -0.1968 -0.0321 0.0347 0.1411 -0.1850 -0.0102 0.1933 62 N45 2px -0.4060 -0.3344 -0.3202 -0.0530 0.0925 -0.0309 0.0204 -0.0116 -0.0089 63 N45 2px 0.5970 0.7354 0.9853 0.1634 -0.3543 0.0269 0.0242 0.0726 0.0010 64 N45 2py 0.2197 0.2573 0.0634 -0.4716 -0.1813 0.0893 -0.0457 0.0234 0.0986 65 N45 2py -0.4433 -0.3871 -0.1960 0.9829 0.3797 -0.6312 0.3864 -0.0470 -0.4734 66 N45 2pz 0.0689 -0.0274 -0.1647 -0.5907 -0.1540 -0.0658 0.0783 -0.0042 -0.0375 67 N45 2pz -0.1383 0.0494 0.6383 1.4567 0.2209 0.4507 -0.4688 -0.0095 0.2409 68 N6 2py -0.3176 -0.0748 0.2893 -0.2338 -0.1815 0.0719 -0.0398 0.0229 0.0605 69 N6 2py 0.6267 0.0535 -0.9148 0.4351 0.5184 -0.3387 0.1717 -0.0889 -0.2466 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1173 2.3315 0.4652 0.9319 1.8316 3.6590 0.0627 0.0314 0.0628 0.0314 2px 2.0893 2.1996 0.0000 0.0000 1.5326 3.6208 0.6071 0.3494 0.5694 1.1743 2pz 2.2675 2.4466 0.0000 0.0000 1.6494 3.2772 1.2616 1.5742 1.1602 0.5894 3d0 1.9550 1.0521 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1187 1.2540 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0490 1.1165 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0904 2.1821 0.0000 0.0000 1.9082 3.2403 1.8314 -0.0146 1.7417 -0.0177 3d2- 1.0371 1.1083 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1287 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8682 14.9337 0.4652 0.9319 6.9443 13.8421 3.7628 1.9404 3.5341 1.7773 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17071910 0.00000000 -3.61425459 Total nuclear -0.00113384 0.00000000 1.58736983 Total 0.16958527 0.00000000 -2.02688476 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.66248853 0.00000000 0.95724179 -214.68131429 0.00000000 -454.41222032 Total nuclear 184.04612900 0.00000000 -0.00006099 184.03777158 0.00000000 456.88405967 Total -30.61635953 0.00000000 0.95718080 -30.64354271 0.00000000 2.47183935 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.88427878 0.00000000 1.43586269 119.85604013 0.00000000 -239.74031892 Total nuclear -136.41478663 0.00000000 -0.00009149 -136.42732275 0.00000000 272.84210938 Total -16.53050785 0.00000000 1.43577120 -16.57128262 0.00000000 33.10179046 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000049 0.00000054 0.00000103 VJTIP -0.00000053 -0.00000221 -0.00000274 VJTIM 0.00000421 0.00000076 0.00000497 ATVX -0.00001393 -0.00000391 -0.00001784 AIVX -0.00000729 -0.00000063 -0.00000792 VJAIP -0.00000343 0.00000170 -0.00000173 VJAIM -0.00000343 0.00000135 -0.00000207 BVATP 0.00000026 -0.00000017 0.00000009 BVATM -0.00000019 -0.00000096 -0.00000115 BJATP 0.00000354 -0.00000079 0.00000275 BJATM 0.00000251 -0.00000061 0.00000191 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001778 -0.00000493 -0.00002271 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7838 -4.5212 -3.2167 -3.2120 -2.9629 -2.9614 -1.5560 -1.5324 -0.9704 -0.8951 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0004 0.0005 -0.0004 0.0176 0.0082 -0.0336 -0.0148 2 FE1 1s 0.0010 0.7577 -0.0005 -0.0004 0.0011 -0.0019 0.0370 0.0172 -0.0710 -0.0328 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0028 0.0260 0.0125 -0.0589 -0.0209 4 FE1 1s 0.0018 0.0259 0.0077 0.0035 0.0013 -0.0064 -0.0590 -0.0296 0.0667 -0.0065 5 FE1 1s -0.0074 -0.0156 0.0275 0.0232 -0.0010 0.0035 0.0084 0.0209 -0.0845 0.0698 6 FE1 1s 0.0000 0.0000 0.0031 0.0024 0.0001 -0.0016 0.0033 0.0024 0.0045 -0.0346 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1073 -0.0277 0.0021 -0.0044 -0.0009 -0.0067 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7098 -0.1832 0.0145 -0.0307 -0.0062 -0.0476 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3845 -0.0986 0.0053 -0.0110 -0.0034 -0.0225 10 FE1 2px -0.0024 0.0002 0.0020 -0.0033 -0.0060 -0.0016 -0.0092 0.0198 0.0055 0.0389 11 FE1 2px 0.0007 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0042 -0.0058 -0.0010 -0.0028 12 FE1 2pz 0.0000 -0.0001 -0.0007 -0.0006 0.0274 -0.1065 -0.0047 -0.0022 0.0076 0.0008 13 FE1 2pz -0.0001 -0.0004 -0.0048 -0.0038 0.1812 -0.7048 -0.0329 -0.0153 0.0540 0.0060 14 FE1 2pz -0.0001 0.0004 -0.0028 -0.0022 0.1006 -0.3888 -0.0137 -0.0062 0.0232 -0.0032 15 FE1 2pz -0.0001 -0.0051 -0.0107 -0.0069 0.0007 -0.0022 0.0136 0.0063 -0.0073 0.0711 16 FE1 2pz 0.0009 0.0033 -0.0082 -0.0065 -0.0002 0.0027 -0.0056 -0.0066 0.0238 0.0409 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0005 0.0012 -0.0074 0.0000 0.1285 -0.0044 18 FE1 3d0 -0.0004 0.0023 0.0032 0.0022 0.0004 -0.0004 -0.0020 0.0005 0.0526 -0.0075 19 FE1 3d0 0.0016 0.0025 -0.0012 -0.0016 0.0019 -0.0067 0.0011 -0.0029 0.0161 -0.0880 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0061 -0.0123 -0.0128 -0.0400 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0048 -0.0099 -0.0055 -0.0197 22 FE1 3d1+ 0.0037 0.0000 -0.0008 0.0006 -0.0001 -0.0002 0.0017 -0.0044 -0.0023 -0.0262 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0003 0.0000 -0.0046 0.0095 0.0032 0.0204 24 FE1 3d2+ -0.0008 0.0000 0.0001 0.0000 0.0004 -0.0001 -0.0031 0.0074 0.0010 0.0100 25 FE1 3d2+ 0.0032 -0.0001 0.0008 -0.0023 -0.0007 0.0002 0.0002 -0.0018 -0.0010 -0.0118 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0012 -0.0024 -0.0005 -0.0002 -0.0002 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0018 -0.0002 0.0005 0.0001 0.0012 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 -0.0008 -0.0001 -0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0003 0.0004 0.0004 30 FE2 1s 0.4360 -0.0006 0.0010 0.0011 0.0002 -0.0006 0.0183 0.0088 -0.0475 0.0342 31 FE2 1s 0.7788 -0.0012 0.0015 0.0018 0.0000 -0.0003 0.0395 0.0192 -0.1042 0.0724 32 FE2 1s 0.5026 -0.0004 0.0034 0.0025 0.0012 -0.0041 0.0283 0.0138 -0.0829 0.0710 33 FE2 1s 0.0096 -0.0017 -0.0069 -0.0045 -0.0034 0.0115 -0.0901 -0.0433 0.1871 -0.0761 34 FE2 1s 0.0026 0.0078 -0.0303 -0.0241 0.0012 -0.0032 0.0070 -0.0133 0.0214 -0.0505 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0025 0.0000 0.0007 -0.0010 -0.0015 0.0090 0.0183 36 FE2 2px 0.0000 0.0000 0.0677 -0.0901 0.0001 0.0001 0.0018 -0.0039 -0.0005 -0.0060 37 FE2 2px 0.0000 0.0000 0.4500 -0.5990 0.0010 0.0004 0.0127 -0.0271 -0.0035 -0.0428 38 FE2 2px 0.0007 0.0000 0.2293 -0.3053 0.0006 0.0002 0.0040 -0.0079 -0.0022 -0.0197 39 FE2 2px 0.0019 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0109 0.0221 0.0033 0.0418 40 FE2 2px -0.0048 0.0001 -0.0012 -0.0001 -0.0003 -0.0001 -0.0064 0.0108 0.0098 0.0689 41 FE2 2pz -0.0003 0.0000 0.0899 0.0675 0.0004 -0.0014 0.0045 0.0021 -0.0071 -0.0035 42 FE2 2pz -0.0016 0.0003 0.5975 0.4489 0.0025 -0.0094 0.0315 0.0145 -0.0512 -0.0252 43 FE2 2pz -0.0018 0.0000 0.3073 0.2310 0.0013 -0.0047 0.0097 0.0045 -0.0089 -0.0283 44 FE2 2pz 0.0001 -0.0027 -0.0121 -0.0084 -0.0028 0.0095 -0.0360 -0.0183 0.0312 0.1382 45 FE2 2pz 0.0005 0.0020 -0.0085 -0.0070 0.0004 -0.0013 0.0000 -0.0029 -0.0192 0.0817 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0003 0.0001 -0.0001 -0.0020 -0.0005 0.0306 0.0109 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0017 -0.0013 0.0044 -0.0030 -0.0016 0.0204 0.0046 48 FE2 3d0 -0.0073 -0.0018 -0.0046 0.0014 -0.0009 0.0029 0.0007 0.0051 -0.0154 0.0875 49 FE2 3d1+ 0.0074 -0.0001 -0.0010 0.0027 0.0000 0.0000 -0.0012 0.0074 -0.0010 0.0248 50 FE2 3d1+ 0.0044 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0015 0.0067 -0.0021 0.0003 51 FE2 3d1+ 0.0062 -0.0002 -0.0017 0.0027 0.0004 0.0001 0.0057 -0.0113 -0.0069 -0.0454 52 FE2 3d2+ 0.0070 -0.0001 0.0000 0.0012 0.0004 0.0001 0.0001 0.0041 -0.0054 -0.0084 53 FE2 3d2+ 0.0040 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0002 0.0033 -0.0039 -0.0130 54 FE2 3d2+ 0.0015 0.0001 -0.0005 0.0012 -0.0005 -0.0002 0.0004 0.0014 0.0017 -0.0096 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0006 0.0002 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0001 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0016 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0007 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0017 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.1006 0.0648 -0.1330 -0.1481 60 H1 1s -0.0025 -0.0008 0.0001 0.0013 0.0005 -0.0001 -0.0077 0.0140 -0.0483 -0.0478 61 H23 1s 0.0021 0.0001 0.0001 -0.0003 -0.0001 0.0002 -0.0715 -0.1433 -0.2256 0.1340 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 0.0000 -0.0008 0.0034 -0.0155 -0.0872 0.0161 63 O1 1s -0.0024 -0.0006 -0.0031 0.0007 0.0043 -0.0021 0.3772 -0.2183 -0.0124 -0.0533 64 O1 1s 0.0014 -0.0007 0.0063 -0.0009 -0.0045 0.0008 -0.4448 0.2639 0.0243 0.1053 65 O1 2px -0.0053 -0.0005 -0.0037 0.0001 0.0037 -0.0018 -0.0345 0.0360 -0.2880 -0.3210 66 O1 2px -0.0044 0.0006 -0.0034 -0.0016 0.0022 -0.0019 -0.0149 0.0152 -0.2330 -0.2729 67 O1 2px 0.0012 0.0018 0.0000 -0.0005 0.0003 0.0009 -0.0239 0.0026 -0.0223 -0.0719 68 O1 2pz -0.0108 0.0007 -0.0037 -0.0002 -0.0037 0.0010 -0.0126 0.0207 0.0103 0.1681 69 O1 2pz -0.0076 -0.0002 -0.0041 0.0004 -0.0033 0.0007 -0.0092 0.0137 0.0118 0.1325 70 O1 2pz -0.0018 0.0016 -0.0043 -0.0018 0.0014 -0.0027 -0.0055 0.0083 0.0385 -0.0394 71 O1 3d0 0.0002 0.0001 0.0001 -0.0004 -0.0003 -0.0005 0.0048 -0.0031 0.0061 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0015 -0.0004 0.0014 -0.0006 -0.0005 0.0003 0.0023 0.0013 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0153 0.0090 -0.0075 -0.0089 74 O23 1s 0.0009 -0.0013 -0.0014 -0.0036 -0.0018 -0.0068 0.3035 0.5345 -0.0083 0.0239 75 O23 1s 0.0000 -0.0011 0.0034 0.0084 0.0036 0.0043 -0.3513 -0.6336 0.0201 -0.0682 76 O23 2px -0.0011 0.0006 0.0012 0.0015 -0.0001 0.0027 0.0006 0.0283 0.2525 -0.0404 77 O23 2px 0.0001 -0.0005 0.0033 0.0005 -0.0014 0.0017 0.0000 0.0089 0.2005 -0.0536 78 O23 2px 0.0061 -0.0020 0.0019 -0.0015 0.0013 -0.0005 0.0158 0.0072 0.0082 -0.0865 79 O23 2py -0.0037 0.0010 0.0013 0.0039 0.0019 0.0053 0.0057 0.0421 0.4148 -0.2996 80 O23 2py -0.0014 -0.0007 0.0032 0.0037 0.0019 0.0035 0.0009 0.0172 0.3323 -0.2594 81 O23 2py -0.0015 -0.0035 0.0015 0.0009 0.0005 -0.0016 0.0252 0.0281 0.0177 -0.0449 82 O23 2pz 0.0066 0.0008 -0.0009 -0.0028 0.0021 0.0045 0.0121 -0.0139 -0.0393 0.0796 83 O23 2pz 0.0050 -0.0007 -0.0007 -0.0046 0.0023 0.0035 0.0082 -0.0074 -0.0232 0.0731 84 O23 2pz 0.0117 0.0028 -0.0060 -0.0091 0.0007 -0.0053 0.0098 -0.0209 0.0518 -0.2559 85 O23 3d2- 0.0004 0.0003 0.0009 0.0007 -0.0003 0.0014 -0.0106 -0.0186 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0006 -0.0005 -0.0020 0.0010 0.0018 0.0004 0.0008 -0.0031 0.0052 87 O23 3d0 0.0000 0.0002 -0.0006 0.0001 0.0006 -0.0006 0.0033 0.0066 0.0102 -0.0082 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0005 -0.0002 0.0009 0.0001 0.0001 -0.0020 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0059 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0012 -0.0013 0.0072 0.0091 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0004 0.0015 0.0017 0.0024 -0.0161 -0.0225 92 N12 2px -0.0010 -0.0006 -0.0009 -0.0002 0.0018 0.0014 0.0043 -0.0035 -0.0106 -0.0376 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0036 0.0028 -0.0284 -0.0420 94 N12 2py 0.0008 -0.0006 -0.0012 -0.0019 0.0007 0.0014 0.0022 0.0028 -0.0146 -0.0555 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0008 0.0019 0.0032 0.0025 -0.0217 -0.0356 96 N12 2pz -0.0012 -0.0012 0.0009 0.0002 0.0001 0.0045 0.0006 0.0031 -0.0229 -0.0271 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0002 0.0029 0.0042 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0006 -0.0018 -0.0004 0.0086 0.0117 99 N3 2px -0.0003 -0.0015 0.0009 0.0003 -0.0005 0.0013 -0.0003 -0.0002 -0.0016 0.0140 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 0.0008 -0.0135 -0.0215 101 N3 2pz 0.0011 -0.0015 0.0001 0.0005 -0.0036 0.0018 0.0038 0.0004 -0.0163 -0.0261 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0039 0.0022 0.0224 -0.0306 103 N45 2px 0.0041 -0.0001 0.0008 0.0022 0.0001 0.0000 0.0082 -0.0066 -0.0527 0.0741 104 N45 2px 0.0039 -0.0003 0.0010 0.0046 0.0007 0.0005 0.0144 -0.0184 -0.0490 0.0257 105 N45 2py 0.0070 -0.0001 0.0013 0.0040 0.0002 0.0000 0.0146 -0.0125 -0.0912 0.1263 106 N45 2py 0.0026 -0.0002 0.0019 0.0056 -0.0003 0.0005 0.0125 -0.0076 -0.0700 0.1024 107 N45 2pz -0.0057 0.0001 -0.0010 -0.0033 -0.0002 0.0000 -0.0126 0.0100 0.0749 -0.1003 108 N45 2pz -0.0080 0.0003 -0.0031 -0.0028 -0.0002 -0.0002 -0.0046 0.0166 0.0724 -0.1116 109 N6 1s 0.0025 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0039 0.0074 -0.0427 110 N6 2px 0.0086 -0.0002 -0.0025 0.0021 0.0002 0.0002 0.0089 -0.0200 0.0336 -0.2122 111 N6 2px 0.0111 -0.0001 -0.0027 0.0018 0.0003 -0.0002 0.0113 -0.0242 0.0217 -0.2133 112 N6 2pz 0.0062 -0.0001 -0.0017 0.0015 0.0002 0.0001 0.0062 -0.0145 0.0236 -0.1503 113 N6 2pz 0.0065 -0.0001 -0.0028 0.0021 0.0003 0.0001 0.0103 -0.0143 0.0209 -0.1652 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8819 -0.8113 -0.8004 -0.7674 -0.7541 -0.7217 -0.7093 -0.8853 -0.8239 -1.1162 1 FE1 1s -0.0278 -0.0370 0.0190 0.0016 0.0123 -0.0059 0.0029 -0.0002 -0.0002 -0.0012 2 FE1 1s -0.0606 -0.0698 0.0364 0.0024 0.0215 -0.0111 0.0037 -0.0005 0.0001 -0.0020 3 FE1 1s -0.0421 -0.0978 0.0477 0.0077 0.0429 -0.0246 0.0073 -0.0006 -0.0021 -0.0061 4 FE1 1s -0.0029 0.0628 0.0012 0.0294 0.0685 0.1674 0.1212 0.0044 0.0078 0.0203 5 FE1 1s 0.0315 -0.1615 -0.1037 -0.1275 -0.2982 -0.3403 -0.2347 -0.0198 0.0083 0.0234 6 FE1 1s -0.0573 0.0032 -0.0041 -0.0017 0.0336 -0.0054 0.0646 -0.0028 -0.0041 0.0046 7 FE1 2px 0.0045 -0.0032 -0.0041 0.0061 -0.0004 0.0046 -0.0029 0.0004 -0.0025 0.0005 8 FE1 2px 0.0319 -0.0224 -0.0293 0.0431 -0.0027 0.0328 -0.0205 0.0029 -0.0183 0.0036 9 FE1 2px 0.0137 -0.0117 -0.0070 0.0274 0.0059 0.0322 -0.0279 0.0030 -0.0019 0.0016 10 FE1 2px -0.0256 0.0235 0.0310 -0.0031 0.0028 -0.0163 0.0004 -0.0138 0.0720 -0.0064 11 FE1 2px 0.0161 0.0510 0.0147 -0.1146 -0.0358 -0.1410 0.1304 -0.0030 -0.0562 -0.0018 12 FE1 2pz 0.0022 -0.0031 0.0021 0.0026 0.0073 0.0018 0.0044 -0.0001 0.0004 -0.0001 13 FE1 2pz 0.0156 -0.0220 0.0151 0.0185 0.0514 0.0130 0.0311 -0.0005 0.0027 -0.0006 14 FE1 2pz -0.0048 -0.0297 0.0201 0.0185 0.0568 0.0167 0.0397 -0.0003 0.0016 0.0011 15 FE1 2pz 0.1225 0.0384 -0.0511 -0.0697 -0.2196 -0.1440 -0.2049 0.0032 -0.0154 -0.0252 16 FE1 2pz 0.0886 0.1105 -0.0314 0.0033 -0.0997 0.0482 -0.1200 0.0089 0.0031 -0.0134 17 FE1 3d0 -0.0272 -0.1964 0.1204 -0.1870 -0.4725 0.5083 0.3081 -0.0259 0.0594 0.0357 18 FE1 3d0 -0.0195 -0.0751 0.0459 -0.0750 -0.1847 0.2074 0.1343 -0.0103 0.0201 0.0203 19 FE1 3d0 -0.1247 0.0640 0.0199 0.0675 0.0925 0.1944 0.0902 0.0047 0.0175 0.0054 20 FE1 3d1+ 0.0308 0.0070 -0.0334 0.0056 0.0243 -0.0666 0.0086 -0.2964 0.4349 0.0218 21 FE1 3d1+ 0.0160 0.0055 -0.0214 -0.0122 0.0016 -0.0554 0.0320 -0.0982 0.1302 0.0097 22 FE1 3d1+ 0.0197 0.0095 0.0114 -0.1475 -0.0122 -0.1514 0.1612 -0.0072 -0.1318 0.0008 23 FE1 3d2+ -0.0154 0.0126 0.0372 0.0346 -0.0117 0.0101 -0.0155 -0.8073 -0.3155 0.0026 24 FE1 3d2+ -0.0075 0.0055 0.0232 0.0385 -0.0082 0.0203 -0.0230 -0.2494 -0.0832 0.0011 25 FE1 3d2+ -0.0023 0.0113 0.0783 -0.0177 0.0382 0.0261 -0.0287 0.0175 -0.0173 -0.0024 26 FE1 4f0 0.0006 0.0008 -0.0004 0.0000 0.0011 -0.0003 0.0012 0.0000 -0.0001 0.0002 27 FE1 4f1+ -0.0009 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0006 0.0000 28 FE1 4f2+ 0.0008 -0.0003 -0.0014 -0.0009 0.0004 0.0010 -0.0010 -0.0003 -0.0006 -0.0001 29 FE1 4f3+ 0.0006 0.0005 -0.0001 0.0004 0.0010 0.0006 0.0011 -0.0002 0.0000 0.0001 30 FE2 1s 0.0423 0.0021 0.0013 0.0018 0.0055 0.0097 0.0114 -0.0039 0.0148 0.0035 31 FE2 1s 0.0885 0.0103 -0.0009 0.0041 0.0105 0.0208 0.0237 -0.0075 0.0281 0.0069 32 FE2 1s 0.0915 -0.0143 0.0159 0.0037 0.0182 0.0228 0.0303 -0.0049 0.0183 0.0062 33 FE2 1s -0.0779 -0.1376 0.0132 -0.0579 -0.1215 -0.1783 -0.1712 0.0015 -0.0167 -0.0296 34 FE2 1s -0.0101 0.2183 0.0826 0.1382 0.2811 0.3556 0.2188 0.0193 -0.0021 -0.0233 35 FE2 1s 0.0353 0.0239 -0.0107 -0.0073 -0.0439 -0.0007 -0.0636 0.0026 0.0003 -0.0039 36 FE2 2px 0.0039 0.0054 0.0108 -0.0019 0.0003 -0.0002 -0.0007 0.0002 0.0015 0.0002 37 FE2 2px 0.0277 0.0390 0.0777 -0.0134 0.0019 -0.0018 -0.0052 0.0017 0.0110 0.0016 38 FE2 2px 0.0142 0.0192 0.0383 -0.0084 0.0044 0.0060 -0.0071 0.0051 -0.0118 -0.0005 39 FE2 2px -0.0240 -0.0648 -0.1291 -0.0162 -0.0096 -0.0292 0.0410 -0.0077 -0.0704 -0.0014 40 FE2 2px -0.0565 -0.0758 -0.1432 0.0856 -0.0249 0.0030 -0.0029 -0.0288 0.1254 -0.0018 41 FE2 2pz -0.0065 0.0082 -0.0034 0.0013 0.0021 0.0024 0.0027 -0.0001 0.0006 -0.0002 42 FE2 2pz -0.0470 0.0589 -0.0243 0.0095 0.0151 0.0173 0.0192 -0.0008 0.0039 -0.0017 43 FE2 2pz -0.0455 0.0374 -0.0160 0.0065 0.0113 0.0163 0.0197 -0.0007 0.0015 0.0033 44 FE2 2pz 0.2350 -0.1628 0.0621 -0.0561 -0.1328 -0.1409 -0.1590 0.0045 -0.0137 -0.0279 45 FE2 2pz 0.1319 -0.0298 0.0395 -0.0034 0.0104 0.0251 -0.0281 0.0034 -0.0008 -0.0070 46 FE2 3d0 0.0156 0.0195 -0.0033 0.0043 0.0112 0.0441 0.0456 0.0074 0.0138 -0.4522 47 FE2 3d0 0.0116 0.0154 -0.0050 0.0001 -0.0044 0.0146 0.0086 0.0022 0.0031 -0.1135 48 FE2 3d0 0.1212 -0.0040 -0.0425 -0.0237 -0.1404 -0.0834 -0.0493 -0.0018 0.0068 0.0011 49 FE2 3d1+ -0.0081 0.0048 0.0011 -0.0224 0.0140 0.0187 -0.0071 0.0383 -0.1829 0.3276 50 FE2 3d1+ 0.0040 0.0168 0.0255 -0.0279 0.0125 0.0139 -0.0081 0.0223 -0.1104 0.0781 51 FE2 3d1+ 0.0445 0.0441 0.1015 -0.1181 0.0170 -0.0426 0.0341 0.0216 -0.1567 -0.0102 52 FE2 3d2+ 0.0129 -0.0021 -0.0037 0.0446 -0.0237 -0.0148 0.0265 -0.0015 -0.0660 -0.7114 53 FE2 3d2+ 0.0160 0.0081 0.0168 0.0199 -0.0139 -0.0108 0.0189 0.0104 -0.0650 -0.1674 54 FE2 3d2+ -0.0065 0.0121 -0.0044 0.0728 0.0058 0.0841 -0.0637 0.0172 -0.0173 0.0189 55 FE2 4f0 0.0002 0.0014 0.0002 -0.0001 0.0001 0.0018 0.0015 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0002 0.0003 -0.0003 57 FE2 4f2+ -0.0010 -0.0005 -0.0013 0.0020 -0.0009 -0.0006 0.0009 0.0003 -0.0006 0.0009 58 FE2 4f3+ 0.0000 -0.0014 0.0004 -0.0003 -0.0005 -0.0010 -0.0011 0.0001 -0.0002 -0.0002 59 H1 1s 0.0654 -0.0028 -0.0145 -0.0408 -0.0097 0.0361 -0.0015 -0.0122 0.0321 -0.0007 60 H1 1s -0.0010 0.0114 -0.0705 -0.0417 -0.0316 -0.0315 0.0516 -0.0201 0.0292 -0.0020 61 H23 1s -0.1466 0.0190 0.0123 0.0109 -0.0700 0.0227 0.0294 0.0106 -0.0266 -0.0122 62 H23 1s -0.0723 0.0779 0.0252 0.0249 -0.0453 0.0705 -0.0555 0.0195 -0.0255 -0.0003 63 O1 1s 0.0138 -0.0007 -0.0314 -0.0296 -0.0116 0.0035 0.0001 -0.0208 0.0125 -0.0042 64 O1 1s -0.0398 0.0026 0.0121 0.0548 -0.0001 -0.0739 0.0478 0.0287 0.0232 0.0149 65 O1 2px 0.1360 -0.0007 -0.0451 -0.0854 -0.0186 0.0589 -0.0030 -0.0361 0.0840 -0.0028 66 O1 2px 0.1291 -0.0091 -0.0047 -0.0639 -0.0073 0.0816 -0.0129 -0.0285 0.0439 -0.0065 67 O1 2px 0.0565 -0.0111 0.0747 0.0158 0.0148 0.0854 -0.0612 0.0101 -0.0311 -0.0003 68 O1 2pz 0.0338 0.3058 0.2335 -0.0205 0.1228 0.1098 0.1038 -0.0346 0.2817 0.0030 69 O1 2pz 0.0333 0.2540 0.2050 -0.0399 0.0992 0.0787 0.0904 -0.0179 0.2236 -0.0008 70 O1 2pz -0.1791 0.0483 -0.0177 0.1885 0.1856 0.2547 0.0812 -0.0095 0.1424 0.0073 71 O1 3d0 -0.0042 -0.0012 -0.0016 0.0032 -0.0002 -0.0042 -0.0006 -0.0003 -0.0032 -0.0002 72 O1 3d1+ -0.0039 -0.0026 -0.0010 0.0030 0.0005 0.0016 -0.0007 0.0005 0.0029 0.0002 73 O1 3d2+ 0.0046 -0.0013 -0.0007 -0.0022 -0.0016 0.0024 0.0011 -0.0008 0.0011 0.0000 74 O23 1s -0.0600 0.0329 0.0114 0.0123 -0.0426 0.0090 -0.0236 0.0194 -0.0052 -0.0024 75 O23 1s 0.1013 -0.0162 -0.0009 -0.0110 0.1039 0.0240 -0.0425 -0.0278 -0.0345 -0.0003 76 O23 2px 0.0903 -0.0840 -0.1832 -0.5420 0.3557 0.1971 -0.2325 -0.0875 0.0288 -0.0697 77 O23 2px 0.0775 -0.0458 -0.1417 -0.4434 0.2997 0.1747 -0.2185 -0.0854 0.0071 -0.0642 78 O23 2px 0.0373 0.0501 0.1023 -0.0306 0.1104 0.1934 -0.2191 0.0252 -0.0708 0.0020 79 O23 2py 0.3234 -0.0204 0.0760 0.2783 -0.0478 -0.1591 0.0955 0.0122 0.0645 0.0659 80 O23 2py 0.2629 0.0173 0.0587 0.2280 -0.0492 -0.1395 0.0449 0.0184 0.0249 0.0640 81 O23 2py 0.0321 0.0343 -0.0169 0.0193 -0.0192 -0.0784 0.0373 -0.0057 -0.0083 0.0055 82 O23 2pz 0.2845 0.1893 -0.4056 0.1642 0.1911 0.2823 0.3653 0.0152 -0.2271 0.0607 83 O23 2pz 0.2321 0.1333 -0.3422 0.1514 0.1497 0.2448 0.2828 -0.0005 -0.1775 0.0571 84 O23 2pz -0.2219 0.1758 0.1166 0.0274 0.4014 0.2401 0.4646 0.0164 -0.1360 0.0006 85 O23 3d2- -0.0074 -0.0006 0.0021 0.0012 -0.0049 0.0017 0.0038 0.0018 -0.0011 -0.0002 86 O23 3d1- 0.0013 0.0009 -0.0035 0.0011 -0.0007 0.0016 -0.0039 -0.0009 0.0030 -0.0004 87 O23 3d0 0.0051 -0.0006 0.0018 -0.0017 0.0037 -0.0039 -0.0057 0.0005 0.0023 0.0004 88 O23 3d1+ 0.0019 0.0014 -0.0001 0.0031 -0.0018 -0.0015 0.0013 0.0023 0.0009 -0.0003 89 O23 3d2+ 0.0028 0.0003 -0.0007 0.0017 0.0014 -0.0027 -0.0004 0.0020 0.0000 0.0010 90 N12 1s 0.0199 0.0631 -0.0406 -0.0556 -0.0774 -0.0600 -0.0019 -0.0008 -0.0105 -0.0007 91 N12 2px -0.0490 -0.1449 0.1000 0.1368 0.1886 0.1423 0.0001 -0.0038 0.0316 0.0019 92 N12 2px -0.0549 -0.1467 0.0804 0.2137 0.1927 0.2472 -0.0723 0.0175 0.0740 0.0013 93 N12 2py -0.0830 -0.2564 0.1665 0.2406 0.3284 0.2551 -0.0039 0.0145 0.0486 0.0030 94 N12 2py -0.0973 -0.2147 0.1774 0.2279 0.3130 0.2778 0.0051 0.0146 0.0624 0.0019 95 N12 2pz -0.0690 -0.2130 0.1394 0.1933 0.2512 0.2175 0.0016 0.0035 0.0405 0.0038 96 N12 2pz -0.0720 -0.2575 0.1596 0.2301 0.3396 0.2295 0.0264 0.0110 0.0766 0.0069 97 N3 1s 0.0077 0.0225 -0.0111 0.0306 -0.0249 0.0434 -0.0761 0.0021 0.0102 -0.0019 98 N3 2px 0.0218 0.0586 -0.0282 0.0783 -0.0737 0.1224 -0.2007 0.0091 0.0248 -0.0046 99 N3 2px 0.0260 0.0212 -0.0088 0.1039 -0.0410 0.1304 -0.2212 0.0156 0.0516 -0.0039 100 N3 2pz -0.0418 -0.1125 0.0534 -0.1673 0.1272 -0.2352 0.4051 -0.0164 -0.0621 0.0092 101 N3 2pz -0.0394 -0.1389 0.0727 -0.2026 0.1693 -0.2985 0.5024 -0.0290 -0.1144 0.0103 102 N45 1s -0.0848 0.0271 -0.0650 0.0245 0.0022 0.0107 0.0245 -0.0096 0.0391 0.0031 103 N45 2px 0.2107 -0.0672 0.1565 -0.0576 -0.0101 -0.0274 -0.0607 0.0240 -0.0986 -0.0093 104 N45 2px 0.2233 -0.0005 0.2431 -0.1236 -0.0082 -0.0419 -0.0561 0.0358 -0.1597 -0.0052 105 N45 2py 0.3648 -0.1075 0.2877 -0.1084 -0.0137 -0.0451 -0.1105 0.0430 -0.1690 -0.0066 106 N45 2py 0.3070 -0.0773 0.2185 -0.0694 -0.0404 -0.0302 -0.1113 0.0391 -0.1442 -0.0036 107 N45 2pz -0.2968 0.0810 -0.2344 0.0839 0.0110 0.0337 0.0838 -0.0360 0.1390 0.0125 108 N45 2pz -0.3334 0.1514 -0.2754 0.1386 0.0101 0.0773 0.1437 -0.0378 0.1664 0.0072 109 N6 1s -0.0201 0.0477 0.0331 -0.0134 0.0111 0.0152 0.0032 0.0100 -0.0413 -0.0005 110 N6 2px -0.0971 0.2372 0.1708 -0.0645 0.0579 0.0778 0.0147 0.0506 -0.2037 -0.0007 111 N6 2px -0.0639 0.2319 0.2160 -0.0690 0.0759 0.0896 0.0074 0.0562 -0.2228 0.0033 112 N6 2pz -0.0657 0.1661 0.1266 -0.0446 0.0385 0.0518 0.0078 0.0368 -0.1444 -0.0007 113 N6 2pz -0.0713 0.2015 0.1248 -0.0620 0.0468 0.0602 0.0398 0.0391 -0.1633 0.0006 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8403 -0.9670 -0.2329 -0.1994 -0.1733 -0.1622 -0.1408 -0.1311 -0.1043 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0058 -0.0167 -0.0017 0.0002 0.0003 0.0015 -0.0230 2 FE1 1s -0.0057 -0.0031 -0.0008 0.0163 -0.0357 -0.0026 0.0041 0.0005 0.0047 -0.0512 3 FE1 1s -0.0021 -0.0114 -0.0008 -0.0019 -0.0392 -0.0082 -0.0136 0.0016 -0.0031 -0.0482 4 FE1 1s 0.0001 0.0402 -0.0063 -0.0282 0.3494 0.0737 0.0999 -0.0689 0.0891 0.6506 5 FE1 1s 0.0460 0.0073 0.0618 -1.8468 -1.9523 -0.5799 0.3128 0.3000 -3.2895 -0.4265 6 FE1 1s 0.0072 0.0054 0.0029 -0.0795 0.6240 0.0676 -0.9024 -0.1222 -3.4247 -2.1389 7 FE1 2px 0.0004 -0.0003 -0.0003 0.0001 -0.0002 0.0017 -0.0001 -0.0020 0.0004 0.0005 8 FE1 2px 0.0030 -0.0020 -0.0018 0.0007 -0.0012 0.0123 -0.0008 -0.0146 0.0029 0.0037 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0043 -0.0104 -0.0024 0.0002 0.0034 0.0064 10 FE1 2px 0.0166 -0.0026 0.0435 -0.0112 -0.0522 0.2784 0.0127 -0.0717 -0.0105 -0.0536 11 FE1 2px 0.0106 -0.0033 -0.0136 -0.0582 0.0151 0.1816 -0.3443 2.1946 0.0504 -0.1246 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0006 -0.0003 0.0031 0.0004 -0.0027 0.0003 13 FE1 2pz -0.0022 -0.0023 0.0001 -0.0078 -0.0045 -0.0025 0.0227 0.0029 -0.0192 0.0023 14 FE1 2pz 0.0002 0.0018 0.0006 -0.0103 0.0164 0.0027 -0.0109 -0.0023 0.0005 0.0262 15 FE1 2pz 0.0069 -0.0446 -0.0010 0.0429 -0.1899 -0.0465 0.1967 0.0687 -0.1240 -0.3366 16 FE1 2pz -0.0162 -0.0144 -0.0136 0.6161 0.7852 0.2582 -1.1767 -0.2594 2.5173 1.3699 17 FE1 3d0 -0.0373 0.0568 0.0083 -0.0007 -0.0203 -0.0052 0.0232 0.0043 -0.0193 -0.0276 18 FE1 3d0 -0.0091 0.0321 0.0045 0.0134 -0.0033 -0.0044 0.0107 0.0019 0.0080 -0.0172 19 FE1 3d0 -0.0228 0.0177 -0.0094 0.1092 0.1433 0.0758 0.0617 -0.0217 -0.0318 0.0995 20 FE1 3d1+ -0.7036 -0.0248 -0.0080 -0.0005 0.0034 -0.0090 -0.0066 -0.0196 0.0059 0.0067 21 FE1 3d1+ -0.2292 -0.0099 -0.0049 -0.0002 0.0031 -0.0173 -0.0061 0.0032 0.0036 0.0025 22 FE1 3d1+ 0.0329 0.0051 -0.0522 0.0109 0.0222 -0.0457 0.1041 -0.3689 -0.0332 0.0896 23 FE1 3d2+ 0.1700 -0.0104 -0.0129 -0.0006 -0.0036 0.0153 0.0061 -0.0013 -0.0048 -0.0025 24 FE1 3d2+ 0.0532 -0.0041 0.0029 -0.0015 -0.0062 0.0054 0.0006 -0.0103 -0.0021 -0.0113 25 FE1 3d2+ -0.0652 0.0055 -0.0446 0.0051 0.0428 0.0918 0.0080 0.2019 0.0010 0.1382 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0001 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0111 0.0012 -0.0014 0.0165 -0.0130 -0.0002 -0.0104 0.0008 0.0152 -0.0311 31 FE2 1s 0.0212 0.0017 -0.0031 0.0407 -0.0290 -0.0009 -0.0195 0.0024 0.0344 -0.0735 32 FE2 1s 0.0131 0.0073 -0.0021 0.0223 -0.0294 0.0021 -0.0383 0.0001 0.0345 -0.0579 33 FE2 1s 0.0010 -0.0509 0.0143 -0.2552 0.1501 0.0048 0.1196 -0.0122 -0.2746 0.4263 34 FE2 1s -0.0498 -0.0063 -0.0618 1.5636 1.5662 0.5679 -1.1479 -0.3226 2.6219 2.7725 35 FE2 1s -0.0057 -0.0040 -0.0042 -0.5017 0.2003 0.0163 1.2324 0.0931 3.8858 0.5051 36 FE2 2px 0.0013 -0.0003 0.0021 -0.0002 -0.0007 0.0035 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0093 -0.0025 0.0155 -0.0014 -0.0052 0.0257 -0.0009 -0.0004 -0.0023 -0.0009 38 FE2 2px -0.0098 0.0007 -0.0110 -0.0021 -0.0012 -0.0036 -0.0050 0.0115 -0.0006 -0.0002 39 FE2 2px -0.0121 0.0094 -0.0369 0.0371 0.0173 0.1282 0.0999 -0.2174 0.0085 -0.0097 40 FE2 2px 0.0850 -0.0071 0.0783 -0.0139 0.0771 -1.7481 -0.0130 -1.3357 -0.0024 0.0235 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz 0.0036 -0.0039 -0.0001 -0.0149 -0.0151 -0.0018 -0.0081 -0.0024 -0.0044 -0.0044 43 FE2 2pz 0.0013 0.0053 0.0006 0.0312 0.0006 -0.0019 0.0143 0.0009 0.0188 -0.0298 44 FE2 2pz 0.0002 -0.0477 -0.0048 -0.3499 -0.0979 0.0224 -0.2814 -0.0016 -0.1532 0.2676 45 FE2 2pz -0.0083 -0.0050 -0.0131 1.3685 1.3221 0.1486 0.8411 0.0231 1.8735 0.7401 46 FE2 3d0 0.0151 -0.7667 -0.0775 0.0192 0.0167 -0.0005 0.0184 -0.0002 0.0199 0.0062 47 FE2 3d0 0.0037 -0.2104 -0.0198 0.0005 -0.0029 0.0010 0.0133 -0.0025 0.0008 0.0045 48 FE2 3d0 0.0255 -0.0137 0.0296 -0.1454 -0.1002 -0.0768 0.0293 0.1121 -0.2198 -0.1034 49 FE2 3d1+ -0.1217 -0.2698 0.7844 0.0034 0.0030 -0.0178 0.0027 -0.0205 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-0.0301 -0.0142 0.0311 0.0040 0.0323 -0.0047 -0.0346 0.0690 62 H23 1s -0.0714 0.0000 -0.0450 0.0978 -0.0709 0.0372 -0.0081 -0.0022 0.1525 -0.3091 63 O1 1s 0.0620 -0.0062 0.0444 -0.0216 0.0457 -0.0311 0.0279 0.0260 -0.0262 0.0516 64 O1 1s -0.0721 0.0075 -0.0537 0.0737 -0.1484 0.1675 -0.0685 -0.1155 0.0942 -0.2021 65 O1 2px 0.1221 -0.0236 0.0716 0.0182 -0.0317 0.0492 -0.0066 -0.0445 0.0184 -0.0162 66 O1 2px 0.1060 -0.0248 0.0690 -0.0093 -0.0378 0.1006 -0.0331 -0.0824 0.0132 0.0056 67 O1 2px -0.0163 -0.0006 -0.0076 -0.1513 0.1859 0.3684 0.1569 -0.0600 -0.2842 0.5596 68 O1 2pz 0.1400 0.0394 0.1189 -0.0196 -0.0010 -0.0413 0.0311 -0.0451 -0.0071 0.0236 69 O1 2pz 0.0913 0.0369 0.1001 -0.0274 0.0068 -0.0568 0.0525 -0.0569 -0.0189 0.0495 70 O1 2pz 0.0177 0.0121 0.0514 0.2135 0.1543 -0.1652 -0.1032 -0.5086 0.2377 0.0267 71 O1 3d0 -0.0038 0.0007 -0.0022 -0.0007 0.0009 -0.0036 -0.0019 0.0019 0.0008 0.0003 72 O1 3d1+ -0.0022 0.0003 0.0020 0.0011 0.0011 0.0009 -0.0006 0.0012 0.0007 0.0001 73 O1 3d2+ 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52 FE2 3d2+ 0.0463 -0.0302 0.0099 -0.0122 -0.0003 -0.0074 -0.0072 0.0037 -0.0023 -0.0026 53 FE2 3d2+ -0.0138 -0.0285 0.0109 -0.0047 0.0003 0.0087 -0.0124 0.0121 0.0086 -0.0090 54 FE2 3d2+ 0.3832 0.2865 -0.1160 0.0693 -0.0418 -0.2063 0.1671 -0.2156 -0.0351 0.1917 55 FE2 4f0 -0.0008 0.0006 0.0018 0.0010 0.0002 -0.0003 0.0013 0.0001 -0.0014 -0.0008 56 FE2 4f1+ -0.0013 0.0006 0.0004 -0.0020 -0.0008 0.0007 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0011 -0.0012 0.0009 -0.0015 -0.0005 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0014 0.0002 0.0000 -0.0001 0.0001 -0.0001 -0.0010 0.0005 59 H1 1s -0.0298 -0.0512 -0.0093 -0.0035 -0.0160 0.0167 0.0258 -0.0005 -0.0796 -0.0165 60 H1 1s 0.2843 0.2826 0.0313 -0.1344 -0.1193 -0.0966 0.0839 0.1368 -0.2661 -0.2325 61 H23 1s 0.0109 0.0367 -0.0322 -0.0057 -0.0527 -0.0452 0.0064 0.0308 -0.1242 -0.0643 62 H23 1s -0.2258 -0.2926 0.0697 0.1371 0.0947 0.0587 0.3306 -0.0297 -0.5206 -0.3793 63 O1 1s -0.0434 -0.0400 -0.0004 0.0268 0.0046 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0.0067 0.0854 -0.0360 -0.0951 -0.0441 0.0893 99 N3 2px -0.0081 0.0214 0.0792 0.0923 0.0730 0.2237 0.0060 -0.3140 -0.1596 0.2878 100 N3 2pz 0.0151 0.0334 0.0000 0.0034 -0.0346 0.0708 -0.0599 -0.0857 0.0090 -0.0273 101 N3 2pz 0.0717 0.1156 0.0253 0.0115 -0.0201 0.1949 -0.1108 -0.2180 0.0163 -0.0939 102 N45 1s 0.0004 -0.0133 -0.0028 -0.0027 -0.0753 -0.0042 -0.0083 0.0034 -0.0134 0.0216 103 N45 2px -0.1872 0.1553 -0.0298 0.2435 0.0587 -0.0442 -0.0229 0.0277 0.0321 -0.0983 104 N45 2px -0.7013 0.3352 -0.0823 0.6864 0.1486 -0.1045 -0.1644 0.0774 0.1188 -0.3636 105 N45 2py 0.1161 -0.1205 0.1141 0.0478 0.0758 -0.0111 0.0180 0.0121 0.0179 -0.1217 106 N45 2py 0.4563 -0.2888 0.2580 0.0531 0.0922 -0.0657 0.0240 -0.0907 0.0071 -0.3455 107 N45 2pz 0.0665 -0.0566 0.2410 0.1524 -0.2134 -0.0807 -0.0478 0.0403 0.0747 0.0494 108 N45 2pz 0.1139 -0.2216 0.6071 0.3851 -1.3875 -0.2477 -0.6098 0.5574 0.6265 0.3000 109 N6 1s -0.0024 0.0045 -0.0040 0.0100 -0.0275 -0.0113 0.0054 -0.0117 -0.0204 0.0318 110 N6 2px 0.0183 -0.0559 -0.0711 0.1601 -0.0359 -0.0462 -0.0455 0.0010 0.0028 0.0548 111 N6 2px 0.0515 -0.1430 -0.2002 0.5427 -0.0053 -0.2426 -0.0165 -0.0724 -0.0448 0.3606 112 N6 2pz -0.1078 0.0957 0.1240 -0.0773 -0.0756 0.0336 0.0549 -0.0305 -0.0099 0.0884 113 N6 2pz -0.3290 0.2490 0.3356 -0.3172 -0.4439 0.0712 0.0423 0.0014 0.0444 0.5138 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0512 0.0775 0.0908 0.1164 0.1272 0.1596 0.1643 0.1995 0.2075 0.2172 1 FE1 1s -0.0314 -0.0012 -0.0579 -0.0043 0.0841 -0.0267 0.0318 -0.0034 0.0108 -0.0089 2 FE1 1s -0.0601 -0.0027 -0.1115 0.0013 0.1659 -0.0283 0.0462 0.0071 0.0152 -0.0148 3 FE1 1s -0.1069 -0.0054 -0.2059 -0.0596 0.2768 -0.2005 0.1825 -0.0695 0.0617 -0.0417 4 FE1 1s 0.8645 0.5111 1.6969 1.3650 -0.3062 2.7714 -2.1176 0.1539 -0.1990 0.1272 5 FE1 1s -1.4902 3.9421 5.9611 5.1180 6.0672 -5.0231 4.6729 4.4690 2.4893 -1.9749 6 FE1 1s -0.1441 0.4587 0.5962 0.5362 0.3622 -0.3576 0.3907 0.3432 0.0060 -0.0803 7 FE1 2px 0.0022 0.0045 -0.0026 0.0025 0.0011 -0.0098 -0.0120 -0.0037 -0.0065 -0.0007 8 FE1 2px 0.0156 0.0323 -0.0186 0.0181 0.0081 -0.0712 -0.0875 -0.0266 -0.0476 -0.0046 9 FE1 2px 0.0167 0.0320 -0.0288 0.0262 -0.0003 -0.0540 -0.0678 -0.0196 -0.0521 -0.0205 10 FE1 2px -0.2518 -0.8048 0.6153 -0.3757 0.1299 0.6855 0.9140 0.2030 0.8561 0.3376 11 FE1 2px -0.5449 0.3387 0.7537 -0.6375 0.3388 -0.5335 -0.7608 0.1506 -0.0691 -0.5629 12 FE1 2pz -0.0008 -0.0002 -0.0027 -0.0022 -0.0001 -0.0105 0.0099 0.0007 -0.0012 0.0003 13 FE1 2pz -0.0055 -0.0016 -0.0195 -0.0163 -0.0005 -0.0765 0.0719 0.0053 -0.0086 0.0022 14 FE1 2pz -0.0220 0.0149 0.0036 0.0109 0.0279 -0.0776 0.0721 0.0418 -0.0208 0.0002 15 FE1 2pz 0.2504 -0.6007 -0.2082 -0.8436 -1.7728 0.7249 -0.9808 -0.7722 0.4477 0.1387 16 FE1 2pz 0.6734 -1.3216 -1.7837 -1.5341 -1.3425 1.1710 -1.1644 -1.3538 -0.3752 0.3930 17 FE1 3d0 -0.0090 0.0177 0.0217 0.0268 0.0507 0.0392 -0.0218 -0.0838 0.0413 -0.0157 18 FE1 3d0 0.0104 0.0455 0.0717 0.0523 0.0476 0.0314 -0.0150 -0.1203 0.0484 -0.0165 19 FE1 3d0 -0.4035 -0.1175 -0.8936 -0.0267 0.4398 -0.2581 0.4172 3.0248 -1.7345 0.3156 20 FE1 3d1+ 0.0211 0.0011 -0.0003 -0.0064 0.0028 -0.0419 -0.0378 -0.0059 -0.0047 -0.0372 21 FE1 3d1+ 0.0224 0.0103 0.0031 -0.0284 0.0042 0.0097 0.0285 0.0044 0.0446 -0.0294 22 FE1 3d1+ -0.2797 -0.1064 -0.0211 0.1141 -0.0928 0.1792 0.0330 -0.0037 -0.1725 -0.2747 23 FE1 3d2+ 0.0092 0.0173 -0.0007 0.0006 -0.0015 0.0138 0.0271 0.0116 0.0466 -0.0009 24 FE1 3d2+ 0.0278 0.0121 -0.0019 0.0174 0.0029 -0.0242 -0.0003 0.0060 0.0399 0.0463 25 FE1 3d2+ -0.5552 -0.1733 0.0685 -0.1218 -0.0504 0.0214 -0.3443 0.0292 -0.6529 -0.1057 26 FE1 4f0 -0.0012 0.0010 -0.0001 0.0011 0.0018 0.0009 0.0004 0.0018 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0005 -0.0001 0.0005 -0.0012 0.0001 -0.0003 -0.0003 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0002 -0.0003 0.0002 0.0005 0.0008 0.0006 0.0013 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0005 0.0015 0.0015 -0.0015 -0.0009 0.0006 -0.0002 30 FE2 1s -0.0211 0.0216 0.0214 0.0294 0.0072 0.0147 -0.0063 -0.0177 -0.0104 0.0025 31 FE2 1s -0.0448 0.0429 0.0446 0.0664 0.0250 0.0440 -0.0263 -0.0431 -0.0130 0.0049 32 FE2 1s -0.0629 0.0779 0.0693 0.0720 -0.0232 -0.0157 0.0419 -0.0302 -0.0762 0.0107 33 FE2 1s 0.4859 -0.4093 -0.3696 0.0094 1.1517 1.6088 -1.5588 -1.0257 1.4532 -0.2626 34 FE2 1s 0.3776 -3.9317 -6.8884 -5.5611 -5.6142 3.3994 -3.3274 -3.8609 -2.8670 1.9949 35 FE2 1s 0.3550 -0.4698 -0.4335 -0.5983 -0.6839 0.2268 -0.2716 -0.5471 -0.0586 0.1016 36 FE2 2px 0.0013 -0.0099 -0.0019 0.0157 -0.0017 -0.0012 0.0005 -0.0029 -0.0033 -0.0026 37 FE2 2px 0.0098 -0.0734 -0.0141 0.1156 -0.0124 -0.0087 0.0036 -0.0217 -0.0246 -0.0191 38 FE2 2px -0.0107 -0.0544 -0.0112 0.0694 -0.0166 -0.0090 -0.0056 -0.0106 -0.0143 -0.0407 39 FE2 2px 0.2759 1.2571 -0.0463 -1.2833 0.2058 0.1645 0.0006 0.1677 0.2088 0.7503 40 FE2 2px 1.0064 0.0750 -0.3848 0.5196 -0.0678 0.5941 0.7622 -0.0302 -0.0614 -0.0885 41 FE2 2pz -0.0003 -0.0006 -0.0015 0.0034 0.0102 0.0082 -0.0070 0.0042 0.0046 -0.0029 42 FE2 2pz -0.0023 -0.0041 -0.0108 0.0254 0.0755 0.0608 -0.0517 0.0310 0.0337 -0.0215 43 FE2 2pz -0.0050 0.0321 0.0374 0.0564 0.0702 0.0294 -0.0135 0.0224 0.0042 -0.0123 44 FE2 2pz 0.1477 -0.5041 -0.4699 -0.8808 -1.3157 0.1938 -0.4190 -1.6374 0.4274 0.2278 45 FE2 2pz 0.4484 -1.3163 -1.8648 -1.7761 -1.8871 0.9343 -0.9869 -1.1990 -0.5887 0.4891 46 FE2 3d0 -0.0081 0.0229 0.0088 0.0203 0.0470 0.0164 0.0023 -0.0481 -0.0108 -0.0004 47 FE2 3d0 0.0221 0.0258 0.0219 0.0215 0.0124 0.0444 -0.0210 -0.0548 -0.0005 -0.0027 48 FE2 3d0 -0.0415 -1.0492 -0.5196 -0.9928 -1.3040 -0.4627 -0.3428 0.4734 1.1826 -0.1040 49 FE2 3d1+ -0.0147 0.0120 0.0180 -0.0391 0.0174 0.0077 -0.0078 -0.0129 -0.0460 0.0308 50 FE2 3d1+ 0.0002 -0.0345 -0.0185 0.0378 -0.0058 0.0043 -0.0068 -0.0162 -0.0562 0.0100 51 FE2 3d1+ 0.3601 0.2038 0.0956 0.1854 0.0395 -0.3513 -0.0347 0.3678 1.4025 0.3608 52 FE2 3d2+ 0.0021 0.0210 0.0127 -0.0107 0.0012 -0.0306 -0.0182 0.0176 0.0858 -0.0237 53 FE2 3d2+ 0.0202 0.0092 -0.0058 0.0312 -0.0086 -0.0395 -0.0255 0.0162 0.0666 0.0311 54 FE2 3d2+ -0.1273 -0.3531 -0.2262 -0.0861 0.0311 0.9065 0.6441 -0.4441 -1.9990 0.4420 55 FE2 4f0 0.0007 0.0005 0.0009 0.0011 -0.0003 -0.0004 0.0008 0.0008 -0.0011 0.0004 56 FE2 4f1+ -0.0001 0.0002 -0.0010 0.0014 -0.0010 0.0000 0.0001 -0.0002 0.0001 -0.0037 57 FE2 4f2+ -0.0001 -0.0006 -0.0011 0.0011 -0.0008 0.0002 -0.0003 -0.0003 -0.0012 -0.0026 58 FE2 4f3+ 0.0002 0.0010 0.0007 0.0017 0.0018 0.0017 -0.0015 -0.0003 0.0011 -0.0005 59 H1 1s -0.0043 0.0017 -0.0036 -0.0272 -0.0921 -0.0286 0.0415 0.0396 -0.0069 -0.1555 60 H1 1s 0.0763 0.0050 0.0495 -0.3030 -0.8798 -0.2560 0.6310 0.2319 -0.2827 -2.1611 61 H23 1s 0.0686 -0.0297 0.0309 -0.0400 -0.1070 -0.0856 0.0369 0.0555 -0.0485 0.1793 62 H23 1s 0.4614 -0.1349 0.3440 -0.2804 -0.9027 -1.1215 0.4783 0.2055 -0.3084 2.2548 63 O1 1s 0.0104 0.0018 0.0244 -0.0474 -0.0778 -0.0143 0.0613 -0.0068 0.0156 -0.0199 64 O1 1s 0.0062 -0.0673 -0.1641 0.4897 0.4233 0.0922 -0.6255 -0.0655 -0.0121 0.1775 65 O1 2px 0.0525 0.0078 0.0471 -0.0383 0.0059 -0.0138 -0.0076 -0.0130 0.0514 0.2259 66 O1 2px 0.0843 -0.0166 0.0558 -0.1186 0.0948 -0.0322 -0.0127 0.0672 0.1889 0.7248 67 O1 2px -0.2778 -0.2157 -0.4369 0.5377 0.7158 0.4046 -1.0227 0.1302 0.6863 1.7981 68 O1 2pz -0.0544 -0.0105 0.0414 -0.0746 0.0844 -0.0825 -0.0131 0.0290 -0.0278 0.0009 69 O1 2pz -0.0968 -0.0091 0.1852 -0.1307 0.1798 -0.1890 -0.0341 0.0833 -0.0721 0.0207 70 O1 2pz 0.9722 1.0150 -2.9514 -0.4400 -0.7556 1.4502 0.1609 -0.4512 -1.7526 0.8476 71 O1 3d0 -0.0002 -0.0007 0.0011 -0.0019 0.0077 0.0149 -0.0040 -0.0028 -0.0062 0.0064 72 O1 3d1+ 0.0017 0.0072 -0.0137 -0.0052 0.0034 -0.0036 -0.0005 -0.0017 -0.0002 -0.0004 73 O1 3d2+ 0.0024 -0.0012 -0.0002 -0.0025 -0.0085 0.0012 -0.0019 0.0068 -0.0050 -0.0150 74 O23 1s 0.0674 -0.0042 0.0616 -0.0094 -0.1153 -0.0974 0.0287 -0.0635 -0.0487 0.0387 75 O23 1s -0.2615 0.0564 -0.1543 -0.0753 0.7378 1.0130 -0.2894 0.2812 0.3254 -0.3100 76 O23 2px 0.0692 0.0010 0.0329 -0.0116 0.1086 0.0331 -0.0320 -0.0255 -0.1837 0.0595 77 O23 2px 0.1932 0.0224 0.1573 -0.0837 0.1948 0.1293 -0.0140 -0.1188 -0.4398 0.1873 78 O23 2px -1.4718 -0.7268 -0.6229 0.7255 -1.3193 -0.8273 0.4045 -0.7365 -1.4806 1.4871 79 O23 2py -0.0209 0.0197 -0.0220 0.0150 0.0674 -0.0149 0.0090 0.0781 0.1554 0.1984 80 O23 2py 0.0678 0.1112 0.1061 0.0520 0.0899 -0.0858 0.0344 0.0481 0.4789 0.6582 81 O23 2py 0.7837 0.5088 0.7072 -0.6139 -0.8274 -1.7425 0.9703 -0.3258 0.7947 1.3246 82 O23 2pz 0.0642 0.0150 -0.1122 0.0742 0.0625 -0.0279 0.1432 0.0791 0.0028 -0.0206 83 O23 2pz 0.1657 0.1175 -0.1218 0.2210 0.0753 -0.0428 0.3077 0.2153 -0.0218 -0.0536 84 O23 2pz -1.6951 -2.3868 -1.5111 -1.8682 -0.2036 0.6517 -1.6395 -0.3729 -1.2695 0.4617 85 O23 3d2- 0.0076 -0.0034 0.0024 -0.0111 -0.0104 0.0025 0.0013 0.0180 0.0112 0.0157 86 O23 3d1- 0.0054 0.0133 0.0087 0.0020 -0.0111 -0.0002 -0.0117 0.0035 -0.0001 -0.0017 87 O23 3d0 0.0000 0.0015 -0.0005 0.0101 0.0110 0.0114 -0.0176 -0.0035 0.0146 -0.0101 88 O23 3d1+ 0.0058 0.0007 0.0032 0.0081 -0.0073 0.0099 0.0064 0.0016 -0.0062 0.0020 89 O23 3d2+ 0.0001 0.0075 0.0044 -0.0092 0.0093 0.0047 0.0092 -0.0010 0.0177 -0.0094 90 N12 1s 0.0007 -0.0080 -0.0543 -0.0223 0.0342 -0.0502 -0.0223 -0.0274 -0.0191 0.0016 91 N12 2px 0.1284 -0.1995 0.1079 0.0468 -0.0008 -0.0605 -0.0705 0.0285 0.0107 -0.0462 92 N12 2px 0.5144 -0.8979 0.4179 0.1400 -0.0834 -0.1115 -0.3012 0.4862 0.2228 -0.1687 93 N12 2py 0.0983 0.0603 0.0647 -0.0092 -0.0622 0.0768 -0.0333 0.0786 -0.0613 0.0425 94 N12 2py 0.1820 0.0602 0.1370 -0.1806 -0.4854 0.9448 -0.0843 1.0160 -0.4618 0.1558 95 N12 2pz -0.1136 0.0546 0.0002 0.0421 -0.1257 0.0501 -0.0058 -0.1636 0.0237 0.0747 96 N12 2pz -0.2987 0.1674 0.1727 0.0651 -0.8263 0.7961 -0.0239 -1.6005 0.7934 0.2503 97 N3 1s -0.0043 -0.0171 -0.0281 -0.0060 0.0078 0.0265 0.0527 -0.0038 0.0156 0.0032 98 N3 2px 0.1491 -0.0849 -0.0334 -0.0433 0.0711 -0.0501 0.0146 -0.0533 0.0185 -0.0134 99 N3 2px 0.4532 -0.3861 0.0196 -0.2139 0.4486 -0.1348 0.5189 -0.5680 0.4428 -0.1769 100 N3 2pz 0.0772 -0.0045 0.0730 -0.0420 -0.0080 0.0004 -0.0512 -0.0905 0.0160 -0.0635 101 N3 2pz 0.2664 -0.0054 0.2838 -0.1259 -0.1505 -0.1065 -0.6586 -0.7272 0.0442 -0.1914 102 N45 1s 0.0101 0.0038 0.0295 0.0659 0.0003 -0.0093 0.0401 -0.0161 -0.0054 0.0146 103 N45 2px 0.1058 0.0517 -0.1324 0.0202 -0.0493 -0.0230 -0.0490 0.0482 0.1013 -0.0486 104 N45 2px 0.4707 0.4029 -0.5604 0.1777 -0.2057 -0.3660 -0.4435 0.5582 1.2577 -0.3771 105 N45 2py 0.0136 -0.0975 -0.0257 -0.1372 0.0107 0.0451 -0.0257 0.0380 0.0074 0.0240 106 N45 2py -0.1731 -0.4181 -0.0606 -0.9142 0.2325 0.4730 -0.1489 0.3677 -0.4968 0.0526 107 N45 2pz 0.0361 -0.0089 -0.0552 -0.0081 -0.0298 0.0507 -0.0139 0.0323 -0.0381 -0.0382 108 N45 2pz 0.1633 -0.7120 -0.7129 -0.2775 -0.7469 0.2031 -0.0646 0.0832 -0.1342 -0.0648 109 N6 1s -0.0207 0.0358 0.0294 -0.0282 0.0052 -0.0185 -0.0086 -0.0041 0.0019 -0.0122 110 N6 2px 0.0182 0.0669 0.0384 0.0102 0.0179 -0.0018 0.0245 -0.0167 -0.0421 0.0253 111 N6 2px 0.0437 0.5217 0.2133 -0.3106 0.0694 0.0456 0.1535 -0.3297 -0.4248 0.0252 112 N6 2pz -0.0985 -0.0394 -0.0158 -0.0180 -0.0297 -0.0215 -0.0459 0.0325 0.0330 0.0648 113 N6 2pz -0.4342 -0.1580 -0.1248 -0.5789 -0.3402 -0.2758 -0.3768 0.2267 0.6110 0.1534 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2670 0.2820 0.3137 0.3508 0.3799 0.3889 0.6526 0.7176 0.7914 0.8035 1 FE1 1s -0.0030 0.0027 0.0158 -0.0143 0.0918 0.0369 0.0323 -0.0050 0.0019 -0.0086 2 FE1 1s -0.0009 0.0002 0.0335 -0.0246 0.1659 0.0665 0.0971 -0.0150 -0.0105 -0.0078 3 FE1 1s -0.0326 0.0314 0.0482 -0.0688 0.4099 0.1653 -0.0099 0.0016 0.0761 -0.0742 4 FE1 1s 0.4448 -0.3503 0.0457 0.4498 -2.6385 -1.7095 0.3853 -0.0299 -1.0672 -0.2455 5 FE1 1s -2.3485 3.1689 1.0253 1.8447 -4.1135 12.4648 1.9844 -0.3638 4.0336 2.1018 6 FE1 1s -0.0729 0.1867 -0.2929 0.1771 -0.3499 0.7367 -0.0665 -0.0394 0.0319 -0.0248 7 FE1 2px 0.0008 -0.0011 0.0002 -0.0177 -0.0033 0.0038 0.0023 0.0035 -0.0128 0.0087 8 FE1 2px 0.0056 -0.0082 0.0017 -0.1295 -0.0240 0.0282 0.0174 0.0258 -0.0955 0.0654 9 FE1 2px 0.0314 -0.0041 0.0042 -0.1402 -0.0293 0.0211 -0.0086 -0.0153 0.0559 -0.0432 10 FE1 2px -0.9966 -0.6428 -0.1282 2.2399 0.4908 -0.3486 0.0936 0.3588 -0.2038 0.1686 11 FE1 2px 0.0949 0.4775 -0.0625 1.0379 0.2325 -0.5352 -0.1351 -0.3209 0.3902 -0.2614 12 FE1 2pz -0.0018 0.0010 -0.0028 0.0028 -0.0166 0.0040 0.0127 -0.0021 -0.0115 -0.0043 13 FE1 2pz -0.0130 0.0074 -0.0202 0.0202 -0.1211 0.0296 0.0941 -0.0154 -0.0858 -0.0320 14 FE1 2pz -0.0116 0.0075 -0.0364 0.0342 -0.1730 -0.0155 -0.0641 0.0113 0.0488 0.0734 15 FE1 2pz 0.0422 -0.0515 1.3795 -0.6663 3.3336 0.5014 0.4967 -0.0875 0.5143 -0.2032 16 FE1 2pz 0.4187 -0.6959 0.1009 -0.5185 1.0327 -2.8703 -0.5224 0.1557 -0.6144 -0.4485 17 FE1 3d0 -0.0066 0.0238 -0.0587 0.0253 -0.0577 0.0668 -0.1382 0.0228 0.1359 0.2773 18 FE1 3d0 0.0015 0.0225 -0.0892 -0.0001 0.0206 0.0274 0.1865 -0.0308 -0.1899 -0.4087 19 FE1 3d0 0.3851 -0.8945 -0.5703 -0.1382 -0.9509 -3.0022 -1.2456 0.2731 -1.0718 0.3523 20 FE1 3d1+ 0.0826 0.0058 0.0058 0.0095 -0.0053 0.0050 -0.0114 -0.0250 0.1176 -0.1247 21 FE1 3d1+ 0.0893 -0.0119 0.0012 0.0523 0.0184 -0.0167 0.0580 0.0855 -0.3921 0.3362 22 FE1 3d1+ -1.6340 1.0146 -0.0639 -2.3189 -0.3101 -0.1687 -0.1571 -0.4855 0.6566 -0.4881 23 FE1 3d2+ 0.0653 -0.0753 -0.0036 -0.0046 -0.0094 0.0008 0.0039 0.0491 -0.0286 -0.0001 24 FE1 3d2+ 0.0989 -0.0909 0.0044 -0.0023 -0.0092 0.0374 -0.0307 -0.0998 0.1747 -0.0713 25 FE1 3d2+ -2.1462 2.1225 -0.0229 0.6027 0.3377 -0.5608 0.0233 -0.3023 -0.1781 -0.0157 26 FE1 4f0 0.0003 -0.0005 -0.0028 -0.0007 0.0022 -0.0009 -0.0035 0.0006 0.0016 0.0039 27 FE1 4f1+ -0.0003 0.0004 -0.0002 -0.0032 -0.0006 -0.0007 -0.0004 0.0006 0.0011 -0.0018 28 FE1 4f2+ -0.0001 0.0013 0.0001 0.0039 0.0011 -0.0004 0.0003 0.0005 -0.0007 0.0002 29 FE1 4f3+ 0.0010 -0.0007 0.0005 -0.0005 0.0034 0.0001 0.0004 -0.0001 -0.0004 -0.0011 30 FE2 1s 0.0074 0.0033 -0.0969 -0.0009 -0.0026 -0.0228 0.0099 0.0004 -0.0053 0.0030 31 FE2 1s 0.0145 0.0100 -0.2011 -0.0038 -0.0027 -0.0583 0.0703 -0.0027 0.0232 0.0361 32 FE2 1s 0.0293 -0.0028 -0.3441 0.0047 -0.0226 -0.0394 -0.1821 0.0174 -0.1753 -0.1159 33 FE2 1s -0.1572 0.2828 2.5642 0.1456 -0.1186 1.0195 1.8315 -0.2641 1.1352 0.1476 34 FE2 1s 2.1060 -3.1569 -0.9022 -1.9404 4.0535 -12.4564 -2.3794 0.4438 -4.1057 -2.0560 35 FE2 1s 0.0985 -0.1843 0.0649 -0.1899 0.5739 -0.7198 -0.1473 0.0546 -0.0242 0.0082 36 FE2 2px -0.0104 -0.0107 -0.0009 0.0124 0.0031 -0.0012 -0.0013 -0.0184 -0.0037 0.0024 37 FE2 2px -0.0770 -0.0795 -0.0063 0.0924 0.0231 -0.0089 -0.0101 -0.1392 -0.0280 0.0186 38 FE2 2px -0.0552 -0.0416 -0.0009 0.0689 0.0133 -0.0070 0.0086 0.0902 0.0172 -0.0127 39 FE2 2px 0.8016 0.3053 0.0384 -1.9531 -0.4489 0.3597 -0.0907 -0.4257 0.1781 -0.1094 40 FE2 2px 0.8006 0.7631 0.0697 -0.6695 -0.1220 -0.0448 0.0792 0.6664 -0.0632 0.1041 41 FE2 2pz -0.0002 0.0027 -0.0113 0.0025 -0.0026 0.0160 -0.0229 0.0020 -0.0077 -0.0003 42 FE2 2pz -0.0017 0.0202 -0.0835 0.0188 -0.0195 0.1196 -0.1725 0.0152 -0.0586 -0.0019 43 FE2 2pz 0.0078 0.0131 -0.1482 0.0112 -0.0379 0.0151 0.0805 -0.0088 0.0036 -0.0286 44 FE2 2pz -0.0914 -0.1288 3.0308 -0.4012 1.5616 -0.4872 0.4730 -0.0717 0.3775 -0.1938 45 FE2 2pz 0.5180 -0.7770 -0.1478 -0.5260 1.3346 -3.0079 -0.0969 0.0747 -0.3364 -0.0550 46 FE2 3d0 0.0146 -0.0189 0.0701 -0.0207 0.1177 -0.0910 -0.1195 0.0295 0.1917 0.3190 47 FE2 3d0 0.0132 -0.0031 -0.0773 0.0019 -0.0028 0.0544 0.2259 -0.0573 -0.4144 -0.6916 48 FE2 3d0 -0.7161 0.7422 1.9378 0.0852 -0.1610 3.0014 0.5140 -0.0964 1.8847 1.3616 49 FE2 3d1+ 0.0104 -0.0469 0.0026 -0.0141 -0.0052 0.0338 -0.0173 -0.1712 -0.0404 0.1410 50 FE2 3d1+ -0.0272 -0.0399 0.0036 0.0433 -0.0003 0.0241 0.0587 0.5920 0.1394 -0.3300 51 FE2 3d1+ -0.2263 1.6620 -0.1204 -1.7940 -0.1383 -0.7374 -0.1677 -1.0052 -0.0217 0.2272 52 FE2 3d2+ -0.0394 -0.0135 -0.0162 -0.0114 0.0064 -0.0668 -0.0085 -0.0518 0.0328 -0.1851 53 FE2 3d2+ -0.0456 0.0023 0.0004 0.0065 -0.0021 0.0561 0.0299 0.2570 -0.0370 0.3802 54 FE2 3d2+ 1.7048 0.1959 0.2868 0.0166 -0.1967 0.8658 0.0370 -0.1216 -0.1806 -0.2558 55 FE2 4f0 0.0004 -0.0001 -0.0002 0.0003 -0.0040 -0.0031 0.0007 -0.0003 -0.0039 -0.0035 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0024 0.0004 -0.0009 0.0001 0.0020 0.0007 -0.0010 57 FE2 4f2+ -0.0024 -0.0024 -0.0002 0.0017 0.0003 0.0001 0.0001 0.0016 -0.0002 0.0005 58 FE2 4f3+ -0.0001 0.0005 -0.0026 0.0000 -0.0002 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0479 0.0187 -0.0337 -0.0146 0.0031 -0.0214 0.0823 0.0679 0.0466 -0.1746 60 H1 1s 0.7395 0.7156 -0.9639 -0.0431 0.9600 0.0985 -0.3478 -0.0269 -0.0084 0.2875 61 H23 1s -0.0516 -0.0284 -0.0708 -0.0069 0.0164 0.0566 0.1657 -0.1090 -0.2046 -0.0495 62 H23 1s -0.6108 -0.6752 -2.1733 -0.4454 1.8985 0.7999 -0.7050 0.1667 0.2280 0.0838 63 O1 1s 0.0408 0.0554 0.0150 0.0394 -0.0239 -0.0320 -0.0176 0.0134 0.0120 0.0014 64 O1 1s -0.4917 -0.8839 0.0566 -0.4443 -0.0744 0.1718 -0.0192 0.1522 0.1135 -0.2016 65 O1 2px -0.0475 -0.0639 0.1508 0.0167 -0.1748 -0.0668 0.0785 0.0378 0.0204 -0.0719 66 O1 2px -0.1116 -0.1061 0.4555 0.1509 -0.4722 -0.1330 0.0145 0.0608 0.0997 0.0343 67 O1 2px -1.1494 -1.9116 0.9576 -0.4248 -1.0920 0.2168 0.2757 0.0055 0.0598 0.0927 68 O1 2pz 0.0878 0.0228 0.1151 -0.1627 0.0626 0.0333 0.0210 0.0488 -0.0214 0.0343 69 O1 2pz 0.2405 0.0695 0.2528 -0.5178 0.1342 0.0138 0.0570 0.0310 0.0688 -0.0032 70 O1 2pz 2.2786 -1.5314 -0.7863 -0.6960 0.0154 -2.4789 -0.7846 0.6200 -1.8101 -0.5815 71 O1 3d0 -0.0034 0.0082 0.0024 0.0029 0.0065 0.0054 -0.0231 0.0016 0.0177 0.0459 72 O1 3d1+ -0.0001 0.0025 0.0111 -0.0095 0.0137 -0.0015 0.0111 0.0225 -0.0001 0.0051 73 O1 3d2+ -0.0021 -0.0053 0.0038 -0.0060 -0.0100 -0.0027 0.0231 0.0155 0.0058 -0.0512 74 O23 1s -0.0469 -0.0614 0.0122 -0.0235 -0.0646 -0.0366 -0.0365 -0.0032 -0.0037 0.0270 75 O23 1s 0.5417 0.9016 0.2669 0.4320 0.1453 -0.1612 -0.0202 -0.1444 -0.2659 -0.0772 76 O23 2px -0.1153 -0.0114 -0.1627 -0.0569 0.1698 0.1060 -0.0677 -0.0764 -0.1142 0.1859 77 O23 2px -0.2484 0.0917 -0.4794 -0.1035 0.4962 0.2285 -0.0196 0.1377 0.1824 -0.3006 78 O23 2px -1.3337 -0.6514 -0.9617 -0.4860 0.8236 1.1479 -0.2277 -0.3076 -0.4189 -0.1438 79 O23 2py 0.0489 -0.0366 -0.2852 -0.0332 0.2979 0.1075 -0.1501 0.1217 0.1489 -0.1098 80 O23 2py 0.1490 -0.0999 -0.8657 -0.0351 0.8824 0.2833 -0.0370 -0.0136 -0.0981 -0.0585 81 O23 2py -0.4384 -1.7615 -2.0770 -0.6941 1.5696 0.4382 -0.4785 0.2605 0.1527 -0.1835 82 O23 2pz -0.0965 -0.0528 0.2188 0.1155 0.2203 0.0143 0.0315 -0.0520 0.0374 -0.0223 83 O23 2pz -0.2679 -0.1544 0.4858 0.3769 0.5527 -0.0858 0.1083 -0.0272 0.1658 -0.0020 84 O23 2pz -0.3611 -1.0459 -2.2101 -0.2528 0.9981 -7.7284 -1.8400 -0.2369 -2.9966 -1.5041 85 O23 3d2- 0.0093 0.0091 0.0060 0.0116 -0.0109 -0.0092 0.0382 -0.0138 -0.0382 -0.0509 86 O23 3d1- -0.0074 0.0131 -0.0172 -0.0078 -0.0279 0.0058 -0.0085 0.0361 -0.0302 0.0074 87 O23 3d0 0.0064 -0.0073 0.0010 -0.0030 0.0113 -0.0060 -0.0464 0.0109 0.0407 0.0498 88 O23 3d1+ 0.0111 -0.0097 -0.0074 0.0141 -0.0156 0.0165 -0.0101 -0.0136 0.0010 0.0125 89 O23 3d2+ 0.0139 0.0109 -0.0055 0.0081 0.0101 -0.0129 -0.0233 0.0287 0.0468 -0.0283 90 N12 1s 0.0119 0.0197 -0.0044 0.0493 -0.0079 -0.0152 0.0566 0.0116 -0.0981 0.0372 91 N12 2px 0.0791 -0.0658 -0.0174 0.0560 -0.0499 -0.0769 -0.2216 0.0268 0.1677 0.0086 92 N12 2px 1.1274 -1.2403 0.1056 -0.1168 0.1780 -0.2174 0.1947 0.2614 -0.7114 0.3157 93 N12 2py -0.0441 0.0538 -0.0325 0.0430 -0.1040 -0.1510 -0.4527 -0.0498 0.5666 -0.1903 94 N12 2py -1.0651 0.3973 0.1349 -0.2589 0.4890 -0.9162 0.2034 0.0551 -0.8337 0.1825 95 N12 2pz 0.0721 0.0186 -0.0259 0.0874 -0.0646 -0.0387 -0.2357 -0.0699 0.3426 -0.1615 96 N12 2pz 0.3930 -0.2517 -0.0409 0.4192 0.3445 0.7644 0.7990 0.0737 -0.6280 0.1020 97 N3 1s -0.0087 -0.0243 -0.0041 -0.0445 -0.0220 0.0029 0.0072 -0.0239 0.0489 -0.0433 98 N3 2px -0.0239 0.0366 0.0176 0.0165 0.0511 0.0716 0.1317 -0.0871 0.1111 -0.1501 99 N3 2px -0.6447 0.2678 -0.1292 0.0576 -0.1351 0.3543 0.1166 0.1273 -0.1709 0.2800 100 N3 2pz -0.0590 -0.0108 -0.0367 -0.0754 -0.0513 -0.0877 -0.1012 0.1672 -0.2595 0.2385 101 N3 2pz -0.2988 0.5824 -0.0135 -0.2869 0.1734 0.2425 0.3180 -0.3859 0.4796 -0.5388 102 N45 1s 0.0189 0.0418 0.0215 -0.0277 -0.0016 -0.0200 0.0711 -0.0931 0.0364 0.0339 103 N45 2px -0.0320 0.0293 0.0948 -0.0436 -0.0105 0.1321 -0.3110 0.0382 -0.1499 -0.0490 104 N45 2px -0.7660 0.0775 -0.2245 -0.1989 -0.2118 0.1824 0.3160 -0.7322 0.4191 0.4359 105 N45 2py 0.0211 0.0435 0.1803 0.0258 -0.0013 0.2692 -0.5002 0.5262 -0.2111 -0.2237 106 N45 2py 0.4285 -0.1474 -0.0872 0.2616 -0.4908 1.3696 0.6705 -0.5936 0.7210 0.4932 107 N45 2pz -0.0099 -0.0785 -0.1081 0.0028 -0.0208 -0.0294 0.2720 -0.3420 0.1883 0.1490 108 N45 2pz 0.0183 -0.0168 0.6120 0.3315 -0.1022 0.9785 -0.6001 0.7022 -0.0866 -0.0298 109 N6 1s -0.0227 -0.0376 0.0082 0.0251 0.0026 0.0026 0.0479 0.0811 0.0383 0.0057 110 N6 2px 0.0516 0.0164 -0.0942 -0.0243 -0.0153 -0.0857 0.3644 0.3979 0.2484 0.0390 111 N6 2px 0.2665 -0.5003 0.1229 -0.0645 0.1832 -0.3553 -0.4766 -0.7349 -0.5397 -0.2870 112 N6 2pz 0.0074 0.0891 -0.0517 -0.0291 -0.0086 -0.0367 0.1737 0.3012 0.1196 0.0725 113 N6 2pz -0.3347 0.3001 0.2321 -0.3461 -0.0766 0.2042 -0.4266 -0.6412 -0.1113 0.0576 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8468 0.9010 1.0039 1.1184 1.1533 1.1839 1.2079 1.2202 1.2452 1.2684 1 FE1 1s 0.0022 0.0018 -0.0018 -0.0015 0.0124 -0.0048 0.0032 -0.0371 0.0048 0.0032 2 FE1 1s -0.0537 -0.0235 -0.0107 -0.0049 0.0323 -0.0095 0.0102 -0.0912 0.0104 0.0119 3 FE1 1s 0.2676 0.1309 0.0237 0.0008 0.0349 -0.0186 -0.0018 -0.1008 0.0188 -0.0102 4 FE1 1s -1.3772 -1.0230 -0.1448 0.0558 -0.9038 -0.0295 -0.0417 1.0096 -0.0545 0.0595 5 FE1 1s 3.0879 3.4103 0.3663 0.0814 -1.2782 -0.0852 -0.4500 1.3686 -0.0528 -0.1805 6 FE1 1s -0.1154 -0.0510 0.0078 -0.0323 0.1379 -0.1464 0.0643 -0.2045 -0.0106 -0.0167 7 FE1 2px 0.0000 0.0119 0.0014 0.0021 0.0012 -0.0009 0.0050 0.0002 0.0015 0.0039 8 FE1 2px -0.0003 0.0897 0.0107 0.0162 0.0089 -0.0065 0.0383 0.0017 0.0116 0.0295 9 FE1 2px -0.0119 -0.0414 -0.0014 -0.0090 -0.0007 -0.0095 -0.0254 0.0035 -0.0012 -0.0258 10 FE1 2px 0.1399 -0.1322 -0.2293 0.2244 -0.1010 0.3035 -0.1269 -0.1618 0.0595 -0.0978 11 FE1 2px 0.0351 -0.4310 0.1379 -0.0659 0.0784 -0.2243 0.1679 0.2064 -0.1946 0.1967 12 FE1 2pz -0.0150 -0.0104 -0.0020 -0.0002 0.0000 0.0042 0.0008 0.0032 -0.0024 0.0018 13 FE1 2pz -0.1124 -0.0781 -0.0152 -0.0016 0.0006 0.0323 0.0058 0.0243 -0.0184 0.0134 14 FE1 2pz -0.0155 0.0214 0.0056 0.0019 -0.0131 -0.0072 -0.0082 0.0458 0.0038 -0.0117 15 FE1 2pz 0.8687 0.4817 0.0803 -0.0546 0.6873 -0.2100 0.1156 -1.3268 0.1634 -0.0075 16 FE1 2pz 0.2193 -0.1889 -0.0233 0.0335 0.1175 0.2075 0.0102 -0.1727 -0.0609 0.0450 17 FE1 3d0 -0.2476 -0.0034 0.0002 0.0092 -0.0034 -0.0895 0.0330 -0.3141 0.0268 0.0204 18 FE1 3d0 0.3979 0.0118 -0.0011 -0.0092 -0.0919 0.1854 -0.0814 0.7791 -0.0687 -0.0452 19 FE1 3d0 -1.6106 -0.8690 -0.1348 0.0409 0.2873 0.3678 0.0849 -0.3489 -0.1712 0.1216 20 FE1 3d1+ -0.0611 0.0475 -0.3082 -0.0268 -0.0884 0.2682 -0.0156 -0.0827 -0.1437 0.0120 21 FE1 3d1+ 0.1201 0.0149 0.6324 0.0274 0.2002 -0.6091 -0.0012 0.1749 0.3213 -0.0764 22 FE1 3d1+ -0.1954 -0.3624 -0.7707 -0.2779 0.0228 -0.0550 0.2612 0.1235 0.0301 -0.4010 23 FE1 3d2+ -0.0276 0.1264 -0.4193 -0.2259 0.0585 -0.2127 0.0149 0.0652 0.1287 -0.1382 24 FE1 3d2+ 0.0560 -0.3237 0.8816 0.5090 -0.1291 0.4770 -0.0187 -0.1318 -0.3145 0.3910 25 FE1 3d2+ -0.1926 0.2899 -1.1837 -0.5612 0.0415 -0.2405 0.1414 0.0759 0.3859 -0.9390 26 FE1 4f0 -0.0041 -0.0013 -0.0003 0.0002 -0.0021 0.0011 -0.0004 0.0061 -0.0008 -0.0002 27 FE1 4f1+ -0.0012 0.0011 -0.0007 0.0015 0.0008 -0.0016 0.0003 0.0005 -0.0003 0.0002 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0013 -0.0007 0.0025 0.0017 -0.0006 -0.0013 0.0019 29 FE1 4f3+ 0.0004 -0.0003 0.0002 0.0000 0.0001 -0.0013 0.0004 -0.0026 0.0007 0.0000 30 FE2 1s -0.0162 -0.0132 -0.0037 0.0005 -0.0047 0.0135 -0.0035 0.0495 -0.0051 -0.0017 31 FE2 1s -0.0363 -0.0226 -0.0094 0.0013 -0.0122 0.0391 -0.0126 0.1449 -0.0078 -0.0074 32 FE2 1s -0.0643 -0.0827 -0.0094 0.0001 -0.0029 0.0180 0.0082 0.0442 -0.0393 0.0098 33 FE2 1s 1.0924 0.7157 0.1210 0.0175 -0.6001 -0.6216 -0.0047 -0.5725 0.3128 -0.0454 34 FE2 1s -2.9521 -3.2509 -0.3763 -0.0178 0.8292 -0.0272 0.5076 -1.6311 -0.1003 0.2138 35 FE2 1s 0.1068 0.0288 -0.0019 0.0096 0.0779 0.2025 -0.0829 0.2610 0.0560 -0.0042 36 FE2 2px 0.0000 0.0062 -0.0052 0.0033 0.0001 0.0017 0.0061 0.0011 -0.0021 0.0057 37 FE2 2px 0.0000 0.0474 -0.0398 0.0252 0.0007 0.0133 0.0470 0.0083 -0.0158 0.0442 38 FE2 2px 0.0005 -0.0335 0.0162 -0.0387 -0.0055 -0.0012 -0.0389 -0.0109 0.0217 -0.0311 39 FE2 2px -0.0779 0.0471 0.1564 0.4424 0.0058 0.0517 -0.0507 -0.0578 0.1312 -0.1169 40 FE2 2px 0.1270 -0.2254 0.1505 -0.3142 0.0061 -0.0723 -0.1732 0.0343 -0.4754 0.0425 41 FE2 2pz -0.0092 -0.0040 -0.0004 0.0002 -0.0029 0.0000 -0.0002 0.0017 -0.0001 -0.0001 42 FE2 2pz -0.0698 -0.0305 -0.0028 0.0015 -0.0225 -0.0001 -0.0019 0.0128 -0.0005 -0.0011 43 FE2 2pz 0.0455 0.0045 -0.0004 -0.0006 -0.0031 0.0153 -0.0029 0.0637 -0.0133 0.0006 44 FE2 2pz 0.6657 0.3437 0.0638 -0.0013 -0.0200 -0.5560 0.1260 -1.3358 0.2393 -0.0294 45 FE2 2pz -0.4575 -0.4641 -0.0526 0.0015 0.1869 0.1528 -0.0508 0.1074 0.1951 0.0100 46 FE2 3d0 -0.1834 0.0027 -0.0090 0.0151 -0.1396 0.0229 -0.0134 0.1994 -0.0372 -0.0026 47 FE2 3d0 0.3958 -0.0238 0.0180 -0.0325 0.3150 -0.1101 0.0503 -0.6175 0.1049 0.0130 48 FE2 3d0 0.7659 1.2170 0.1368 0.0124 -0.1133 -0.1512 0.0073 -0.2499 -0.1201 -0.0551 49 FE2 3d1+ 0.1394 -0.2029 0.0369 -0.3769 -0.0946 0.1526 -0.0029 -0.0719 0.0747 -0.0958 50 FE2 3d1+ -0.2998 0.4170 -0.0540 0.9076 0.2213 -0.3581 -0.0095 0.1735 -0.2161 0.2417 51 FE2 3d1+ 0.2672 -0.7239 -0.2802 -0.2978 -0.0542 0.1004 0.5788 0.0514 0.3054 -0.4652 52 FE2 3d2+ -0.2266 0.3140 0.2220 -0.2244 -0.0472 0.0460 -0.1017 -0.0447 0.0388 -0.0302 53 FE2 3d2+ 0.5188 -0.7936 -0.5101 0.5306 0.1188 -0.1179 0.2529 0.1193 -0.1398 0.0857 54 FE2 3d2+ -0.5430 1.4481 0.4995 -0.1134 -0.0742 0.0533 -0.8414 -0.2476 -0.1011 0.0328 55 FE2 4f0 0.0004 -0.0018 -0.0004 0.0003 -0.0016 0.0018 -0.0001 0.0075 -0.0008 -0.0004 56 FE2 4f1+ -0.0004 -0.0005 -0.0019 -0.0027 -0.0008 0.0017 0.0011 -0.0005 -0.0021 -0.0021 57 FE2 4f2+ 0.0005 -0.0018 0.0010 -0.0028 0.0001 -0.0015 -0.0028 -0.0002 -0.0006 -0.0015 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0043 0.0003 0.0003 59 H1 1s 0.0008 -0.1289 -0.1005 0.4326 -0.7921 0.0902 -0.2445 -0.2777 0.5352 -0.4740 60 H1 1s 0.0862 -0.0656 0.3462 -1.1051 1.5171 -0.3687 0.5100 0.6081 -1.1593 1.1000 61 H23 1s 0.0957 0.0922 0.0626 -0.2751 -1.1659 -0.8470 0.2872 0.2955 -0.5085 0.5242 62 H23 1s -0.1945 0.1866 -0.2970 0.8350 2.0447 1.8438 -0.5324 -0.7950 0.9335 -1.1244 63 O1 1s -0.0075 -0.0142 -0.0277 0.1414 -0.0113 0.0485 -0.0021 -0.0272 0.0077 -0.0060 64 O1 1s 0.0796 -0.1045 -0.0018 0.0929 -0.2175 -0.0220 -0.0448 -0.0845 0.2312 -0.0892 65 O1 2px -0.0299 0.0153 -0.0550 -0.0053 0.2734 0.0132 0.0278 0.0874 -0.2669 0.1387 66 O1 2px -0.0546 -0.0182 -0.0649 0.3883 -0.2425 0.1552 0.0258 -0.1015 0.1152 -0.0212 67 O1 2px -0.0897 0.0745 -0.2385 0.9960 -0.8943 0.4096 -0.2376 -0.5138 0.8014 -0.6427 68 O1 2pz 0.0147 -0.0038 -0.0938 0.0775 0.0231 -0.0731 0.0436 0.1398 0.0226 0.0705 69 O1 2pz 0.1375 0.1210 0.0429 0.1231 0.1401 -0.2361 -0.0195 -0.1538 0.0325 -0.1317 70 O1 2pz -1.4672 -0.6871 0.4966 0.1118 0.1974 0.2292 -0.2333 -0.5126 -0.1072 0.6457 71 O1 3d0 -0.0029 -0.0190 0.0238 0.0005 0.0452 -0.0126 0.0204 0.0106 -0.0597 0.0581 72 O1 3d1+ 0.0198 0.0153 -0.0137 0.0480 0.0373 -0.0802 0.0147 -0.0047 0.0244 -0.0037 73 O1 3d2+ 0.0052 -0.0163 -0.0262 0.0808 -0.1070 0.0179 -0.0442 -0.0366 0.0606 -0.0633 74 O23 1s -0.0151 0.0021 0.0286 -0.1374 0.0005 -0.0717 0.0007 0.0223 0.0090 -0.0012 75 O23 1s 0.2287 0.1585 0.0041 -0.0360 -0.3547 -0.2057 0.0683 0.0213 -0.2515 0.1053 76 O23 2px 0.1090 -0.0648 0.1378 0.0786 -0.1772 -0.1974 -0.0341 0.0329 -0.0265 0.0042 77 O23 2px -0.0558 0.0221 -0.1808 0.0600 0.1301 0.2328 0.0002 -0.0445 -0.1121 0.0879 78 O23 2px -0.3971 1.4526 -0.6509 0.3484 0.4785 0.7449 -0.3849 -0.4704 0.8268 -1.1041 79 O23 2py -0.1099 0.1056 -0.1464 0.0136 -0.3446 -0.2245 0.0489 0.0548 -0.2194 0.1480 80 O23 2py 0.2035 -0.0301 0.0256 0.3705 0.2374 0.3821 0.0627 -0.1019 0.0327 -0.0210 81 O23 2py 0.3260 -0.7877 0.1255 0.7479 1.0360 0.9263 -0.1209 -0.2177 0.4686 -0.1725 82 O23 2pz -0.0358 -0.0004 0.0822 -0.0786 -0.0819 0.1256 -0.0615 0.1482 -0.1085 -0.0305 83 O23 2pz 0.3233 0.1679 0.0109 -0.1169 0.0217 0.1553 0.0182 -0.5094 0.1755 0.0694 84 O23 2pz -2.7868 -3.3028 -0.9667 -0.1800 0.6409 -0.1722 0.7748 -0.4314 -0.1726 -0.3981 85 O23 3d2- 0.0118 0.0392 -0.0174 -0.0544 -0.1362 -0.1054 0.0363 0.0448 -0.0607 0.0590 86 O23 3d1- -0.0367 0.0090 0.0265 0.0562 0.0109 -0.0396 0.0000 0.0750 0.0018 0.0092 87 O23 3d0 -0.0517 0.0284 -0.0201 -0.0042 0.0523 0.0430 -0.0178 -0.0507 0.0540 -0.0559 88 O23 3d1+ 0.0051 -0.0308 -0.0829 -0.0001 0.0051 -0.0238 0.0095 0.0479 0.0061 -0.0100 89 O23 3d2+ -0.0626 0.0546 -0.0720 0.0249 0.0817 0.0525 -0.0364 -0.0205 0.0134 -0.0392 90 N12 1s -0.0704 -0.0048 -0.0105 -0.0003 -0.0009 0.0120 -0.0009 -0.0007 0.0028 -0.0088 91 N12 2px 0.2785 0.0783 0.1742 0.0627 0.0950 -0.2810 -0.2439 -0.0450 0.0510 -0.2228 92 N12 2px -0.3644 -0.1152 0.2194 0.0695 0.1161 0.1076 0.1270 -0.0981 -0.0834 0.3642 93 N12 2py 0.4534 0.0739 -0.0733 -0.1028 0.0244 -0.0872 0.2521 -0.1328 -0.0044 0.2320 94 N12 2py -0.8062 -0.2940 -0.4081 -0.1019 0.2124 0.0399 -0.0547 -0.1498 0.2052 -0.4665 95 N12 2pz 0.2650 0.0267 0.1124 0.0108 -0.0794 -0.0550 -0.1345 0.3041 0.0524 -0.0964 96 N12 2pz -0.4091 -0.0618 0.0306 0.0194 -0.0345 -0.1160 0.0210 -0.1589 0.0898 0.0600 97 N3 1s -0.0409 -0.0644 0.0031 -0.0028 0.0079 -0.0176 0.0042 0.0131 0.0004 0.0060 98 N3 2px -0.1764 -0.2406 -0.0968 -0.0108 -0.0955 0.2243 0.0833 0.0583 -0.2188 0.2557 99 N3 2px 0.3574 0.3847 -0.1077 -0.0720 -0.0305 -0.2819 -0.0590 0.1226 0.3124 -0.3589 100 N3 2pz 0.2813 0.3886 -0.0671 0.0735 -0.1684 0.3864 0.0063 -0.1006 -0.1948 0.1327 101 N3 2pz -0.4415 -0.6985 -0.0882 -0.1362 0.1159 -0.4364 0.1141 0.2098 0.1204 -0.1293 102 N45 1s 0.0206 0.0496 -0.0069 0.0180 0.0033 -0.0009 0.0014 -0.0019 0.0187 0.0002 103 N45 2px -0.0212 -0.1824 -0.0134 -0.0703 0.0203 -0.0674 -0.7334 0.1540 -0.7393 -0.5569 104 N45 2px 0.3034 0.0095 -0.0689 -0.0539 -0.0281 0.1403 0.8015 0.0433 0.7731 0.4641 105 N45 2py -0.1541 -0.1380 0.1728 -0.2095 -0.0876 0.3015 0.5556 0.4000 0.3290 -0.1353 106 N45 2py 0.1695 0.9667 0.1445 0.1218 0.0066 -0.0470 -0.7053 -0.2077 -0.1795 0.0987 107 N45 2pz 0.0466 0.2510 0.0130 0.2189 0.0480 0.2473 0.2448 0.6884 0.0628 -0.4654 108 N45 2pz -0.1488 -0.0331 0.0615 -0.0967 0.0444 -0.2708 -0.2162 -0.7054 -0.3508 0.5196 109 N6 1s 0.0169 -0.0102 0.0111 -0.0171 -0.0007 0.0002 -0.0083 0.0003 -0.0094 -0.0005 110 N6 2px 0.0834 -0.0225 0.1703 -0.2187 -0.0400 -0.0015 0.2682 -0.1721 -0.2621 -0.3529 111 N6 2px -0.2824 0.0459 -0.0056 0.0776 -0.0252 0.0610 -0.2249 -0.0605 0.3789 0.3145 112 N6 2pz 0.0706 -0.0611 -0.0047 -0.2111 -0.0070 0.1131 -0.5302 0.2087 0.3079 0.3969 113 N6 2pz -0.0777 -0.0061 -0.0654 0.0865 0.0062 -0.0569 0.5533 -0.2823 -0.1516 -0.4715 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2797 1.3002 1.3238 1.3298 1.3882 1.4187 1.4441 1.4616 1.6384 2.1559 1 FE1 1s -0.0429 0.0078 0.0041 -0.0031 -0.0070 -0.0006 -0.0057 -0.0030 0.0225 0.0425 2 FE1 1s -0.1071 0.0161 -0.0072 0.0070 -0.0264 -0.0017 -0.0392 -0.0248 0.0117 0.1694 3 FE1 1s -0.1124 0.0373 0.0935 -0.0798 0.0237 0.0005 0.1188 0.0850 0.2980 -0.1499 4 FE1 1s 0.3870 -0.1711 -0.5303 0.4340 -0.0559 0.0440 -0.6140 -0.4436 -1.9451 0.3830 5 FE1 1s 2.7828 -0.5538 -0.0949 0.2724 0.7291 -0.1199 4.0029 2.6631 0.5900 3.1555 6 FE1 1s 0.2284 -0.0611 -0.2108 0.1710 0.0732 -0.0114 0.1603 0.0996 0.1071 0.3437 7 FE1 2px 0.0021 -0.0003 -0.0070 -0.0053 0.0076 0.0377 0.0029 -0.0086 0.0017 0.0018 8 FE1 2px 0.0159 -0.0026 -0.0536 -0.0410 0.0579 0.2895 0.0222 -0.0659 0.0135 0.0143 9 FE1 2px -0.0147 -0.0185 0.0668 0.0484 -0.0351 -0.2525 0.0048 0.0187 -0.0128 -0.0182 10 FE1 2px 0.0867 0.1394 -0.3369 -0.1996 -0.0708 0.7179 -0.5977 0.8757 0.0326 0.0726 11 FE1 2px -0.0688 0.4034 0.1566 0.1388 -0.2381 0.0933 0.1117 -0.1911 -0.0127 0.0116 12 FE1 2pz -0.0002 0.0001 0.0027 -0.0022 -0.0037 0.0002 0.0134 0.0078 0.0179 0.0234 13 FE1 2pz -0.0019 0.0005 0.0208 -0.0172 -0.0285 0.0018 0.1030 0.0599 0.1393 0.1847 14 FE1 2pz 0.0738 -0.0173 -0.0357 0.0301 0.0277 0.0002 -0.0555 -0.0336 -0.2068 -0.1925 15 FE1 2pz -1.1574 0.2742 0.3351 -0.3039 -0.0082 0.0020 0.1928 0.1683 1.2582 -0.6713 16 FE1 2pz -0.5198 0.1775 0.5390 -0.4595 -0.2083 0.0273 -0.7819 -0.5007 -0.2101 -1.0229 17 FE1 3d0 -0.2947 0.0655 0.0774 -0.0654 -0.0408 -0.0045 -0.1897 -0.1149 0.0878 -0.0350 18 FE1 3d0 0.7378 -0.1662 -0.1863 0.1610 0.0972 0.0067 0.4953 0.3019 -0.1823 0.1772 19 FE1 3d0 -0.6408 0.2101 0.6655 -0.5684 -0.3231 0.0742 -0.7166 -0.4919 -1.1369 0.0468 20 FE1 3d1+ 0.0161 0.2142 -0.1395 -0.0816 0.2446 0.0434 -0.0073 -0.0400 0.0042 0.0026 21 FE1 3d1+ -0.0491 -0.5360 0.4117 0.2921 -0.4852 -0.4473 0.0686 0.0384 -0.0185 -0.0150 22 FE1 3d1+ 0.0877 0.6510 0.1993 -0.0324 0.3889 -0.0797 0.2947 -0.6258 -0.0131 -0.0398 23 FE1 3d2+ 0.0178 -0.0440 0.0324 -0.0539 -0.1502 -0.0194 0.0338 -0.0327 -0.0031 0.0001 24 FE1 3d2+ -0.0359 0.1486 -0.1068 0.0971 0.3100 0.2873 -0.1249 0.1325 0.0128 0.0043 25 FE1 3d2+ 0.1984 0.6422 0.3783 0.2651 -0.1383 -0.2877 -0.2095 0.3068 -0.0098 0.0073 26 FE1 4f0 0.0046 -0.0006 -0.0005 0.0001 0.0006 0.0004 0.0117 0.0071 0.0080 0.0093 27 FE1 4f1+ -0.0005 0.0004 0.0025 0.0043 -0.0030 -0.0121 -0.0020 0.0047 -0.0003 -0.0010 28 FE1 4f2+ 0.0001 -0.0001 0.0018 0.0032 0.0020 0.0133 -0.0045 0.0055 0.0007 0.0008 29 FE1 4f3+ -0.0048 0.0005 0.0004 -0.0008 0.0013 0.0004 0.0074 0.0049 0.0066 0.0059 30 FE2 1s 0.0378 -0.0096 -0.0152 0.0127 -0.0021 -0.0019 -0.0032 -0.0049 0.0320 0.1679 31 FE2 1s 0.0871 -0.0249 -0.0466 0.0383 -0.0015 -0.0028 0.0081 -0.0033 0.0620 0.6571 32 FE2 1s 0.1476 -0.0244 -0.0044 0.0079 -0.0272 -0.0170 -0.0972 -0.0662 0.2056 -0.5038 33 FE2 1s -0.8837 0.1298 -0.2112 0.1537 0.2919 0.0827 0.5404 0.4078 -1.3208 -0.0178 34 FE2 1s -2.5948 0.5930 0.4689 -0.5701 -0.8038 0.1040 -3.9598 -2.6389 -0.4015 -3.6355 35 FE2 1s -0.2818 0.0545 0.1245 -0.1046 -0.0505 0.0085 -0.1759 -0.1070 0.0517 -0.2337 36 FE2 2px -0.0009 -0.0045 -0.0057 -0.0068 0.0046 0.0421 0.0042 -0.0111 0.0022 -0.0105 37 FE2 2px -0.0068 -0.0350 -0.0442 -0.0527 0.0360 0.3277 0.0328 -0.0871 0.0172 -0.0842 38 FE2 2px 0.0097 0.0446 0.0503 0.0658 -0.0360 -0.3052 -0.0638 0.1343 -0.0172 0.1059 39 FE2 2px 0.0332 -0.1662 -0.0777 -0.1659 0.1067 0.1957 0.6787 -1.0854 0.0050 -0.1032 40 FE2 2px -0.1381 -0.0841 0.0398 0.1102 0.1303 0.1815 -0.0756 0.0669 0.0103 -0.0354 41 FE2 2pz -0.0004 0.0000 0.0005 -0.0007 0.0021 0.0015 0.0166 0.0111 -0.0226 -0.1147 42 FE2 2pz -0.0029 -0.0001 0.0042 -0.0057 0.0166 0.0118 0.1297 0.0868 -0.1779 -0.9202 43 FE2 2pz 0.0903 -0.0178 -0.0205 0.0210 -0.0145 -0.0164 -0.0991 -0.0704 0.2612 1.1598 44 FE2 2pz -1.3915 0.2920 0.1657 -0.1907 0.1197 0.0857 0.1089 0.1271 -0.9427 -1.4666 45 FE2 2pz -1.0920 0.1798 -0.0006 -0.0443 -0.1228 0.0369 -0.8356 -0.5363 0.0063 -0.8979 46 FE2 3d0 0.2197 -0.0428 -0.0266 0.0235 0.0157 -0.0024 0.1542 0.0922 0.0595 0.0141 47 FE2 3d0 -0.6816 0.1375 0.0894 -0.0799 -0.0453 0.0083 -0.4506 -0.2689 -0.1255 -0.0745 48 FE2 3d0 1.1186 -0.1802 0.0456 0.0097 0.1537 -0.0425 0.7197 0.4769 -0.7734 -0.0514 49 FE2 3d1+ 0.0193 0.0319 0.0415 0.0606 0.0139 -0.0468 -0.0137 0.0180 -0.0018 0.0024 50 FE2 3d1+ -0.0585 -0.1458 -0.1654 -0.2373 -0.0092 0.3474 0.1526 -0.2523 0.0133 -0.0070 51 FE2 3d1+ 0.0353 0.3395 0.0602 -0.1674 0.2083 -0.1576 0.2958 -0.6265 -0.0182 -0.0412 52 FE2 3d2+ 0.0234 -0.0344 -0.0351 -0.0165 -0.0633 -0.0145 -0.0123 0.0457 -0.0002 0.0074 53 FE2 3d2+ -0.0767 0.0643 0.0779 0.0068 0.2107 0.1895 0.1006 -0.2616 0.0043 -0.0202 54 FE2 3d2+ 0.0051 -0.5762 0.1434 0.4636 -0.3389 -0.4493 0.1946 0.0052 0.0081 -0.0162 55 FE2 4f0 0.0067 -0.0012 -0.0005 0.0004 0.0019 0.0008 0.0140 0.0088 -0.0098 -0.0029 56 FE2 4f1+ -0.0006 0.0025 0.0026 0.0038 0.0019 -0.0137 -0.0024 0.0046 -0.0006 -0.0003 57 FE2 4f2+ 0.0007 0.0016 -0.0034 -0.0038 -0.0036 -0.0096 -0.0075 0.0133 -0.0004 0.0017 58 FE2 4f3+ 0.0034 -0.0007 -0.0021 0.0019 -0.0011 -0.0008 -0.0086 -0.0058 0.0076 0.0108 59 H1 1s 0.0256 -0.1816 0.0457 0.1228 -0.1647 -0.2685 -0.0268 0.0907 0.2934 -0.0430 60 H1 1s -0.0732 0.4247 0.3817 -0.0687 0.3153 -0.6870 -0.0470 0.0953 1.0222 -0.1191 61 H23 1s -0.3192 0.2452 -0.1145 -0.0746 0.2043 0.2446 -0.0096 -0.1088 0.5994 -0.0656 62 H23 1s 0.8163 -0.4966 0.1546 -0.3328 -0.6195 0.5650 0.1862 -0.0318 2.1084 -0.1722 63 O1 1s -0.0064 0.0071 -0.1048 -0.0832 0.0465 0.0764 -0.0351 -0.0247 -0.2964 0.2699 64 O1 1s 0.0295 -0.1295 0.0199 -0.0728 -0.0434 0.1978 -0.0209 -0.0676 -0.2121 0.5034 65 O1 2px 0.0029 0.1671 0.1076 0.0640 0.1022 -0.7120 -0.0577 0.1686 0.5059 -0.0681 66 O1 2px -0.0253 -0.0910 -0.4694 -0.2870 0.0763 1.5854 0.1094 -0.3972 -1.5818 0.0989 67 O1 2px 0.1931 -0.3291 -0.2341 -0.1501 -0.0945 0.1340 0.0010 0.0157 -0.7829 0.0367 68 O1 2pz 0.2542 0.0685 -0.1316 0.0832 -0.2420 0.1643 -0.8334 0.3652 0.0104 -0.0367 69 O1 2pz -0.5869 -0.2716 0.3661 -0.1934 0.2786 -0.3270 1.5352 -0.7887 -0.0160 -0.0001 70 O1 2pz -0.3884 -0.0552 -0.2699 0.1633 -0.5327 0.1439 -1.4454 -0.4055 -0.1376 -0.4748 71 O1 3d0 -0.0142 0.0260 0.0122 -0.0034 0.0326 0.0585 -0.0076 -0.0260 -0.0067 0.3168 72 O1 3d1+ -0.0421 -0.0295 0.0322 -0.0093 -0.0254 -0.0236 0.1045 -0.0782 0.0005 0.1327 73 O1 3d2+ 0.0067 -0.0097 0.0136 0.0295 -0.0039 -0.0758 -0.0057 0.0212 0.0549 0.1536 74 O23 1s -0.0385 -0.0027 0.0698 0.1103 -0.0137 -0.0480 -0.0515 -0.0292 -0.5786 0.5375 75 O23 1s -0.0900 0.1635 0.0400 0.0243 0.0698 -0.1779 -0.1013 -0.0092 -0.3953 0.9547 76 O23 2px -0.0656 0.0879 -0.7238 -0.7951 -0.0607 -0.6372 -0.0469 0.0690 -0.5454 0.0505 77 O23 2px 0.0842 0.0000 1.0725 1.1189 0.1803 1.0573 0.0755 -0.1283 1.6605 -0.0614 78 O23 2px 0.3706 -0.3365 -0.3512 -0.1761 -0.5045 -0.8529 0.0253 0.2977 0.7780 0.0263 79 O23 2py -0.1667 0.1604 0.3970 0.6422 0.2636 -0.4016 -0.1178 0.1203 -0.9214 0.0828 80 O23 2py 0.2111 -0.0891 -0.8053 -1.2455 -0.2613 1.0392 0.2303 -0.3153 2.8457 -0.0936 81 O23 2py 0.1794 -0.2324 -0.0556 -0.0706 0.0717 0.5534 0.0516 -0.1161 1.3800 -0.0103 82 O23 2pz 0.3821 -0.2274 -0.1311 0.1805 0.0659 -0.2671 -0.4532 -1.2169 0.0105 -0.0839 83 O23 2pz -0.8510 0.6195 0.2245 -0.3672 0.0118 0.5065 0.6363 2.2460 -0.0020 0.0834 84 O23 2pz -0.9515 0.3238 0.0979 -0.1685 -0.2448 -0.0882 -2.3855 -2.2103 -0.3109 -0.8541 85 O23 3d2- -0.0319 0.0292 -0.0621 -0.0705 0.0085 0.0618 0.0093 -0.0280 0.0972 0.2176 86 O23 3d1- 0.0571 -0.0569 0.0095 0.0203 -0.0369 -0.0311 0.0100 -0.1426 -0.0088 -0.2041 87 O23 3d0 0.0115 -0.0211 0.0124 -0.0170 -0.0397 -0.0569 -0.0232 0.0051 -0.0214 0.5341 88 O23 3d1+ 0.0360 -0.0097 0.0017 -0.0037 -0.0371 -0.0140 -0.0140 -0.0464 -0.0057 -0.0719 89 O23 3d2+ 0.0222 0.0160 -0.0615 -0.0768 -0.0028 -0.0365 0.0036 -0.0057 -0.0538 -0.1362 90 N12 1s 0.0036 -0.0116 -0.0063 0.0182 0.0125 -0.0091 -0.0025 0.0090 -0.0124 0.0000 91 N12 2px 0.1465 0.9687 -0.2696 0.3655 -0.4481 0.0655 0.2096 -0.2027 0.0649 -0.0033 92 N12 2px -0.3536 -1.1338 0.1844 -0.4454 0.4256 -0.1540 -0.1714 -0.0101 -0.1970 -0.0318 93 N12 2py -0.1668 -0.6450 -0.4143 0.2364 -0.0880 -0.0583 0.0076 0.0842 0.1220 0.0031 94 N12 2py -0.0881 0.6531 0.5735 -0.1128 -0.0300 0.0236 -0.2840 0.0278 -0.3551 -0.0754 95 N12 2pz 0.0995 0.1212 0.8416 -0.7281 0.0608 0.0357 -0.2106 -0.0740 -0.0330 -0.0043 96 N12 2pz 0.1052 -0.3913 -1.1720 0.8728 -0.1101 -0.0650 -0.0268 0.1614 0.2970 -0.0649 97 N3 1s 0.0015 0.0079 -0.0132 -0.0045 -0.0023 0.0113 0.0053 -0.0068 -0.0049 0.0000 98 N3 2px -0.0836 -0.0209 0.1115 -0.0686 -0.7215 -0.0224 0.1324 -0.0622 -0.0994 -0.0001 99 N3 2px 0.2355 -0.1575 0.0083 0.1590 0.5288 -0.1037 -0.0792 0.2166 0.2206 0.0406 100 N3 2pz -0.0381 0.0002 0.1143 -0.0179 -0.2329 -0.0427 0.0015 -0.0304 -0.0097 0.0021 101 N3 2pz 0.1066 0.1561 -0.2391 0.2387 0.3484 0.0330 0.0264 -0.1957 0.1406 -0.0519 102 N45 1s -0.0109 0.0022 0.0067 0.0105 -0.0005 -0.0122 0.0035 0.0006 -0.0103 0.0042 103 N45 2px -0.3339 -0.2895 -0.0790 0.0561 -0.0612 0.1310 -0.0804 0.0885 0.0626 0.0560 104 N45 2px 0.5337 0.4920 -0.0181 -0.1662 0.1373 -0.1355 0.0461 0.1043 -0.1610 0.1158 105 N45 2py -0.2585 0.1893 -0.0931 -0.0129 0.0111 -0.0280 -0.0156 -0.0447 0.0954 0.0968 106 N45 2py 0.5825 -0.4441 0.1554 0.2749 -0.0639 -0.1582 0.2936 0.0836 -0.2434 0.1657 107 N45 2pz -0.7117 0.0631 -0.1150 0.1319 -0.0222 -0.0034 -0.1219 -0.0496 0.0144 -0.0743 108 N45 2pz 1.0879 -0.1931 0.1404 -0.0352 -0.0255 0.0542 -0.0980 0.1164 -0.2323 0.0598 109 N6 1s -0.0108 -0.0004 -0.0076 -0.0079 0.0031 0.0121 -0.0020 0.0016 -0.0040 0.0017 110 N6 2px 0.1024 -0.0178 -0.0080 -0.0654 -0.0258 0.0341 -0.0175 0.0265 -0.0568 -0.0629 111 N6 2px -0.2292 0.0231 0.0869 0.1353 -0.0453 -0.1644 -0.0446 -0.0843 0.1393 -0.0884 112 N6 2pz -0.2526 0.0196 -0.0821 0.0224 0.0479 0.0165 -0.0393 -0.0304 0.0105 -0.0409 113 N6 2pz 0.5251 0.0027 0.0607 -0.1078 -0.0548 -0.1126 0.0661 -0.1831 -0.1309 0.0241 Orbital 81 82 83 Energy 2.2265 2.2434 2.2511 1 FE1 1s 0.0133 -0.0266 -0.1069 2 FE1 1s 0.0476 -0.0911 -0.3761 3 FE1 1s -0.0230 0.0268 0.1464 4 FE1 1s -0.0959 0.3471 1.0314 5 FE1 1s -0.0854 1.2996 3.8507 6 FE1 1s -0.0118 0.1300 0.3765 7 FE1 2px -0.0469 0.0060 -0.0038 8 FE1 2px -0.3718 0.0472 -0.0304 9 FE1 2px 0.4597 -0.0505 0.0345 10 FE1 2px -0.9724 -0.2572 0.0180 11 FE1 2px -0.2829 -0.0680 0.0010 12 FE1 2pz 0.0117 -0.0277 -0.0972 13 FE1 2pz 0.0927 -0.2200 -0.7716 14 FE1 2pz -0.1128 0.2770 0.9691 15 FE1 2pz 0.1595 -0.6143 -1.9763 16 FE1 2pz 0.0332 -0.3953 -1.1593 17 FE1 3d0 -0.0033 -0.0004 -0.0004 18 FE1 3d0 0.0068 0.0305 0.0828 19 FE1 3d0 -0.0608 0.1323 0.4478 20 FE1 3d1+ -0.0582 0.0301 -0.0140 21 FE1 3d1+ 0.2453 -0.0129 0.0229 22 FE1 3d1+ 0.2370 0.2631 -0.0701 23 FE1 3d2+ 0.0268 0.0065 -0.0052 24 FE1 3d2+ -0.1128 -0.0596 0.0253 25 FE1 3d2+ -0.1786 -0.1325 0.0333 26 FE1 4f0 0.0012 -0.0007 -0.0049 27 FE1 4f1+ 0.0094 0.0063 -0.0015 28 FE1 4f2+ -0.0098 -0.0103 0.0031 29 FE1 4f3+ 0.0019 -0.0041 -0.0151 30 FE2 1s 0.0035 0.0380 0.0838 31 FE2 1s 0.0155 0.1475 0.3223 32 FE2 1s -0.0188 -0.1053 -0.2178 33 FE2 1s 0.0621 -0.1087 -0.4333 34 FE2 1s 0.0670 -1.3696 -3.9154 35 FE2 1s 0.0217 -0.1368 -0.4191 36 FE2 2px 0.1149 0.0329 0.0025 37 FE2 2px 0.9250 0.2647 0.0199 38 FE2 2px -1.1649 -0.3232 -0.0269 39 FE2 2px 1.2662 0.1617 0.0658 40 FE2 2px 0.3866 0.0358 0.0245 41 FE2 2pz -0.0029 -0.0212 -0.0496 42 FE2 2pz -0.0229 -0.1707 -0.3995 43 FE2 2pz 0.0246 0.2264 0.5369 44 FE2 2pz 0.0809 -0.5799 -1.6423 45 FE2 2pz 0.0486 -0.4315 -1.2788 46 FE2 3d0 -0.0015 0.0103 0.0295 47 FE2 3d0 0.0099 -0.0567 -0.1719 48 FE2 3d0 0.0847 -0.1322 -0.3927 49 FE2 3d1+ -0.0135 -0.0271 0.0096 50 FE2 3d1+ 0.0595 0.0308 -0.0118 51 FE2 3d1+ 0.3720 -0.0860 0.0464 52 FE2 3d2+ -0.0553 -0.0023 -0.0056 53 FE2 3d2+ 0.1452 -0.0241 0.0220 54 FE2 3d2+ 0.5149 -0.0278 0.0768 55 FE2 4f0 -0.0002 0.0017 0.0066 56 FE2 4f1+ -0.0055 0.0053 -0.0022 57 FE2 4f2+ -0.0147 0.0079 -0.0036 58 FE2 4f3+ 0.0004 0.0017 0.0031 59 H1 1s 0.0720 0.0380 0.0265 60 H1 1s 0.2392 -0.1942 0.0506 61 H23 1s -0.0962 -0.0036 0.0437 62 H23 1s -0.2552 0.1263 -0.1718 63 O1 1s -0.2449 0.6556 -0.3645 64 O1 1s -0.4767 0.9477 -0.5942 65 O1 2px 0.1029 0.0846 -0.0053 66 O1 2px -0.2931 -0.1286 0.0342 67 O1 2px -0.2410 0.1839 0.0238 68 O1 2pz -0.0190 -0.0142 -0.0078 69 O1 2pz 0.3105 0.0374 -0.0796 70 O1 2pz 0.6511 -0.0166 -0.2251 71 O1 3d0 -0.0311 -0.4973 -0.0970 72 O1 3d1+ -0.2774 0.0825 0.2826 73 O1 3d2+ 0.0352 -0.3378 -0.0372 74 O23 1s 0.3339 -0.6799 0.0348 75 O23 1s 0.6337 -0.9891 -0.0127 76 O23 2px 0.0622 0.0164 -0.0060 77 O23 2px -0.1666 0.0317 -0.0568 78 O23 2px -0.0791 -0.1008 -0.0994 79 O23 2py 0.1068 0.0822 -0.0190 80 O23 2py -0.2807 -0.1686 -0.0474 81 O23 2py -0.2110 0.1258 -0.2812 82 O23 2pz 0.0140 -0.0034 -0.0296 83 O23 2pz -0.2784 -0.0998 -0.1467 84 O23 2pz -0.7501 -0.2878 -0.5809 85 O23 3d2- 0.2064 -0.1673 -0.1398 86 O23 3d1- 0.1394 -0.1287 -0.4964 87 O23 3d0 0.1643 0.3236 -0.5212 88 O23 3d1+ -0.6601 -0.1775 -0.3249 89 O23 3d2+ 0.2808 -0.7290 0.4209 90 N12 1s 0.0012 0.0004 -0.0017 91 N12 2px 0.0343 0.0097 -0.0598 92 N12 2px 0.0071 -0.0394 -0.0394 93 N12 2py -0.0088 -0.0295 -0.0963 94 N12 2py -0.0072 -0.0341 -0.0554 95 N12 2pz 0.0018 0.0046 -0.0576 96 N12 2pz -0.0317 -0.0902 0.0220 97 N3 1s -0.0010 -0.0007 -0.0010 98 N3 2px -0.0083 0.0290 0.0584 99 N3 2px 0.0041 -0.0144 0.0400 100 N3 2pz 0.0069 -0.0269 -0.0203 101 N3 2pz 0.0213 0.0819 -0.0266 102 N45 1s -0.0003 0.0027 0.0030 103 N45 2px 0.0058 0.0341 0.0356 104 N45 2px -0.2275 -0.0291 0.0391 105 N45 2py 0.0351 0.0392 0.0673 106 N45 2py 0.1608 0.0459 0.1208 107 N45 2pz -0.0320 -0.0448 -0.0432 108 N45 2pz -0.0098 0.0400 -0.0637 109 N6 1s 0.0011 -0.0007 0.0021 110 N6 2px 0.0362 0.0046 -0.0419 111 N6 2px -0.0006 -0.0413 -0.0460 112 N6 2pz 0.0278 0.0171 -0.0270 113 N6 2pz 0.0468 -0.0634 -0.0099 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2146 -2.9632 -1.5279 -0.9027 -0.8315 -0.7781 -0.7733 -0.7327 -0.7137 -0.8817 1 FE1 2py -0.0001 0.1108 -0.0048 0.0064 -0.0016 -0.0091 0.0035 0.0054 -0.0007 0.0002 2 FE1 2py -0.0007 0.7329 -0.0332 0.0450 -0.0114 -0.0644 0.0246 0.0385 -0.0047 0.0015 3 FE1 2py -0.0001 0.3970 -0.0118 0.0197 -0.0107 -0.0335 0.0074 0.0479 -0.0072 -0.0010 4 FE1 2py -0.0040 0.0063 0.0166 -0.0108 0.0459 0.0561 -0.0724 0.0011 0.0038 -0.0107 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0113 -0.0322 0.1016 0.0577 -0.2428 0.0343 0.0135 6 FE1 3d2- -0.0002 0.0006 -0.0092 0.0161 0.0075 0.0010 0.0576 -0.0237 -0.0032 -0.8148 7 FE1 3d2- -0.0001 0.0008 -0.0065 0.0039 0.0052 0.0128 0.0445 -0.0345 -0.0002 -0.2503 8 FE1 3d2- 0.0036 -0.0006 -0.0054 0.0307 0.0701 -0.0171 -0.0228 -0.0818 0.0191 0.0011 9 FE1 3d1- 0.0000 0.0002 -0.0134 0.0438 -0.0043 -0.0150 0.0292 -0.0498 0.0081 0.3105 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0204 -0.0046 -0.0003 0.0231 -0.0670 0.0108 0.1066 11 FE1 3d1- -0.0009 0.0001 0.0040 -0.0079 -0.0471 0.0655 0.1028 -0.2148 0.0252 0.0300 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0001 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0010 -0.0004 0.0001 -0.0020 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0002 -0.0001 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0002 -0.0045 0.0063 -0.0093 0.0069 -0.0050 0.0010 0.0002 -0.0008 16 FE2 2py -0.7495 -0.0011 -0.0315 0.0456 -0.0671 0.0497 -0.0362 0.0071 0.0017 -0.0062 17 FE2 2py -0.3817 -0.0006 -0.0078 0.0108 -0.0466 0.0197 -0.0031 0.0096 -0.0009 -0.0012 18 FE2 2py 0.0035 0.0001 0.0310 -0.0626 0.0546 -0.0735 0.1100 -0.0680 -0.0071 0.0271 19 FE2 2py 0.0002 0.0000 -0.0013 0.0096 0.2539 -0.0964 -0.0824 0.0136 0.0073 -0.0103 20 FE2 3d2- -0.0011 0.0002 -0.0128 0.0351 0.0674 0.0739 -0.0295 0.0322 -0.0119 0.0338 21 FE2 3d2- 0.0001 -0.0001 -0.0101 0.0196 0.0626 0.0392 -0.0214 0.0241 -0.0073 0.0052 22 FE2 3d2- -0.0044 -0.0008 -0.0014 0.0172 0.0747 0.0481 0.0082 -0.0904 0.0060 0.0044 23 FE2 3d1- 0.0027 0.0001 0.0203 -0.0888 -0.0719 -0.0190 0.0806 0.0023 -0.0093 -0.0688 24 FE2 3d1- 0.0017 0.0005 0.0160 -0.0506 -0.0802 0.0031 0.0572 0.0022 -0.0065 -0.0098 25 FE2 3d1- 0.0003 -0.0004 0.0064 -0.0435 -0.1787 0.0628 0.1291 -0.0704 -0.0138 0.0296 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0003 0.0003 0.0017 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0009 0.0025 0.0005 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0002 -0.0005 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1632 -0.3178 0.0184 -0.0334 -0.0627 -0.0353 0.0144 0.0055 30 H23 1s -0.0033 0.0008 -0.0179 -0.1342 -0.1340 -0.0319 -0.0245 0.1198 -0.0205 -0.0014 31 O1 2py -0.0006 0.0006 0.0039 -0.0782 0.1509 0.3020 0.3392 0.2332 0.2509 0.0494 32 O1 2py -0.0010 0.0012 0.0011 -0.0596 0.1143 0.2486 0.2784 0.2090 0.2113 0.0500 33 O1 2py -0.0005 -0.0003 0.0008 -0.0158 -0.1069 0.0389 0.0674 0.1813 0.0425 0.0065 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 0.0002 0.0014 0.0019 0.0018 0.0033 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0014 -0.0017 -0.0012 -0.0014 36 O23 1s -0.0038 0.0062 0.6236 -0.0967 -0.0264 -0.0135 -0.0514 0.0110 0.0081 -0.0098 37 O23 1s 0.0090 -0.0073 -0.7399 0.1534 -0.0552 0.0342 0.1319 0.1146 -0.0476 0.0279 38 O23 2px 0.0029 -0.0033 0.0227 0.4024 -0.1181 -0.1516 -0.1088 0.0058 0.6699 -0.0441 39 O23 2px 0.0011 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0.0000 0.0004 -0.0325 -0.3241 0.0843 0.0788 0.0240 -0.0118 0.0109 63 N45 2px 0.0036 0.0004 0.0011 -0.0301 -0.3224 0.0594 0.0691 0.0427 -0.0109 0.0103 64 N45 2py 0.0024 0.0000 0.0012 -0.0565 -0.5559 0.1362 0.1390 0.0374 -0.0255 0.0197 65 N45 2py 0.0058 -0.0002 -0.0043 -0.0606 -0.7117 0.1842 0.1684 0.0474 -0.0326 0.0285 66 N45 2pz -0.0023 0.0000 -0.0005 0.0441 0.4568 -0.1119 -0.1062 -0.0301 0.0182 -0.0142 67 N45 2pz -0.0013 0.0001 -0.0039 0.0569 0.4882 -0.1376 -0.1667 -0.0095 0.0294 -0.0280 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0036 -0.0048 0.0015 -0.0013 0.0019 0.0004 69 N6 2py -0.0007 -0.0005 -0.0030 -0.0029 -0.0661 0.0387 0.0218 -0.0123 -0.0026 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1620 -0.8326 -0.9956 -0.1617 -0.1313 -0.0817 -0.0543 -0.0289 -0.0200 -0.0138 1 FE1 2py -0.0007 0.0016 -0.0001 -0.0019 0.0017 -0.0024 -0.0006 0.0010 0.0005 0.0004 2 FE1 2py -0.0048 0.0120 -0.0009 -0.0135 0.0122 -0.0173 -0.0043 0.0072 0.0037 0.0030 3 FE1 2py -0.0017 -0.0060 -0.0020 0.0079 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0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0048 0.0006 -0.0055 -0.0065 -0.0041 0.0167 -0.0061 0.0012 0.0011 -0.0064 16 FE2 2py 0.0355 0.0043 -0.0405 -0.0476 -0.0298 0.1235 -0.0447 0.0086 0.0082 -0.0475 17 FE2 2py 0.0288 -0.0006 -0.0118 -0.0312 -0.0266 0.0766 -0.0354 0.0164 0.0247 -0.0285 18 FE2 2py -0.7116 -0.0288 0.1171 0.8740 0.2171 -1.5613 0.5533 -0.3846 -0.5385 0.4843 19 FE2 2py -0.1063 0.0473 -1.4370 0.1158 -0.3777 0.4042 0.3945 0.6193 -0.0576 0.1922 20 FE2 3d2- -0.0154 -0.0045 -0.0207 0.0017 -0.0335 0.0364 0.0364 -0.0735 0.0354 0.0035 21 FE2 3d2- -0.0312 -0.0084 -0.0233 0.0227 -0.0418 0.0068 0.0621 -0.0435 0.0489 0.0365 22 FE2 3d2- 0.6652 0.1537 0.6993 -0.3846 1.0653 -0.7365 -1.3203 1.8241 -0.7351 -0.9128 23 FE2 3d1- -0.0146 -0.0013 0.0122 0.0117 0.0048 -0.0275 0.0288 -0.0730 -0.0047 0.0134 24 FE2 3d1- -0.0057 -0.0050 -0.0294 -0.0035 -0.0458 0.0624 0.0015 -0.0639 0.0248 -0.0128 25 FE2 3d1- 0.2870 0.1033 0.2575 -0.3153 0.8047 -0.3732 -0.6094 1.3617 -0.8425 -0.7219 26 FE2 4f3- 0.0004 0.0006 0.0011 -0.0003 0.0011 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0003 0.0010 -0.0015 0.0009 -0.0005 -0.0019 0.0015 28 FE2 4f1- -0.0001 -0.0001 -0.0008 0.0005 -0.0016 0.0011 -0.0007 0.0017 0.0022 0.0011 29 H23 1s 0.0091 0.0090 -0.0423 -0.0324 0.0367 0.0144 0.0010 -0.1546 -0.2302 -0.0977 30 H23 1s -0.2052 0.0105 0.0663 -0.0942 0.1466 0.2308 -0.0555 -2.0514 -3.4141 -1.0254 31 O1 2py 0.0661 0.0658 -0.0658 0.0228 0.0411 0.0289 0.0071 -0.0962 0.0997 -0.0951 32 O1 2py 0.1020 0.1426 -0.1636 0.0914 0.1030 0.0662 0.0670 -0.2159 0.2720 -0.2403 33 O1 2py -1.1320 -1.0458 0.9773 -0.5097 -1.6632 0.3181 -0.0835 -0.8167 0.2048 -0.7573 34 O1 3d2- 0.0000 -0.0037 0.0008 -0.0032 -0.0092 0.0054 -0.0072 -0.0110 0.0057 -0.0087 35 O1 3d1- -0.0019 -0.0031 -0.0040 -0.0012 -0.0006 0.0062 0.0068 -0.0011 -0.0001 0.0072 36 O23 1s 0.0665 0.0190 -0.0449 -0.0147 -0.0005 0.0365 -0.0625 -0.0797 -0.0296 -0.0445 37 O23 1s -0.1519 -0.0470 0.2506 0.0820 0.1580 -0.4482 0.7043 0.6821 0.3939 0.3091 38 O23 2px -0.0807 0.0970 0.0432 0.0706 0.1067 0.0341 0.0241 -0.0004 -0.2566 0.0525 39 O23 2px -0.1470 0.2395 0.1489 0.1955 0.3560 0.1075 0.0410 -0.0449 -0.8038 0.1435 40 O23 2px 0.7066 -0.9739 -0.4446 -1.5407 -0.7478 -1.4803 -0.2467 0.1466 -2.0721 0.3373 41 O23 2py 0.0541 -0.0315 -0.0967 -0.0751 0.0373 -0.0675 0.0400 -0.1728 -0.2818 -0.0859 42 O23 2py 0.0961 -0.0781 -0.1671 -0.2234 0.1172 -0.1952 0.1747 -0.4677 -0.9179 -0.2283 43 O23 2py -1.7293 0.1991 1.6487 1.1370 0.0287 1.4255 -0.3857 -1.7097 -2.6255 -1.0223 44 O23 2pz -0.1066 -0.0111 -0.1370 0.0368 -0.0827 0.0804 0.0034 0.1555 -0.0589 -0.1363 45 O23 2pz -0.1454 -0.0108 -0.3234 0.1363 -0.2576 0.1648 0.0196 0.3552 -0.1479 -0.3260 46 O23 2pz 1.9850 0.0132 3.3247 -3.0009 2.8757 0.2445 -0.8000 0.6057 0.5629 -2.1836 47 O23 3d2- -0.0046 0.0024 0.0022 0.0021 0.0031 0.0074 -0.0023 -0.0116 -0.0189 -0.0058 48 O23 3d1- -0.0053 0.0033 -0.0050 0.0090 -0.0067 -0.0077 -0.0042 0.0025 -0.0018 0.0000 49 O23 3d0 0.0067 0.0020 0.0002 0.0002 -0.0007 0.0031 -0.0137 0.0139 -0.0001 0.0169 50 O23 3d1+ 0.0004 -0.0062 -0.0006 0.0095 -0.0006 -0.0103 -0.0101 0.0028 -0.0012 -0.0074 51 O23 3d2+ 0.0010 0.0057 0.0008 0.0078 0.0005 0.0117 -0.0059 -0.0070 0.0192 -0.0067 52 N12 1s 0.0208 0.0075 -0.0023 0.0028 0.0085 -0.0267 -0.0828 -0.0448 0.0110 0.0150 53 N12 2px 0.0234 -0.2066 -0.0941 0.1635 0.1469 0.0055 0.0229 0.0034 -0.0090 -0.0932 54 N12 2px 0.0224 -0.6714 -0.0448 0.5943 0.6690 0.0047 0.4425 0.3521 0.0899 -1.4266 55 N12 2py -0.2512 0.1129 -0.0731 -0.2226 0.0545 -0.0264 -0.0399 0.0158 0.0048 0.0040 56 N12 2py -0.7714 0.3345 -0.1093 -0.9630 0.2471 -0.0214 0.4432 0.4538 -0.0339 -0.1334 57 N12 2pz 0.0940 -0.0415 0.1518 0.1139 -0.1638 0.0892 0.0167 -0.0152 -0.1046 0.0591 58 N12 2pz 0.2543 -0.1245 0.2669 0.5211 -0.8358 0.5482 0.8473 0.1835 -0.6842 0.8413 59 N3 2py -0.0775 -0.1742 -0.0177 -0.0187 0.1409 0.0973 -0.0409 -0.0048 0.0222 0.0825 60 N3 2py -0.1998 -0.5124 -0.2109 -0.0533 0.5092 0.4774 -0.1599 -0.1166 -0.0420 1.1737 61 N45 1s 0.0172 0.0050 -0.0491 -0.0268 -0.0162 0.0745 -0.0029 0.0238 -0.0159 -0.0113 62 N45 2px 0.0102 0.0754 0.0275 0.0401 0.1002 0.0321 0.0846 -0.0915 0.0215 0.0245 63 N45 2px -0.2150 0.2608 0.0018 0.4213 0.1714 -0.0214 0.8397 -1.0756 0.4054 0.5171 64 N45 2py 0.0410 -0.0237 -0.0713 -0.0027 -0.0407 -0.0674 -0.0175 0.0122 -0.0056 0.0182 65 N45 2py -0.0199 -0.1191 -0.1851 0.2313 -0.1289 -0.7603 0.0452 -0.0144 0.0427 0.2374 66 N45 2pz 0.0950 0.0338 -0.1923 0.0066 -0.0091 -0.0042 0.0375 0.0204 0.0805 0.0200 67 N45 2pz 0.3503 0.1123 -1.2396 -0.0127 -0.5455 0.7159 0.3431 -0.3311 0.4387 0.2767 68 N6 2py 0.0130 0.0572 -0.0296 0.0729 0.0229 0.0171 -0.0715 0.0753 -0.0009 -0.0158 69 N6 2py 0.1520 0.2647 0.0149 0.2279 0.3146 -0.0356 -0.6655 0.8839 -0.2687 -0.3381 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2740 0.3580 0.7184 0.7922 0.8679 1.0024 1.1142 1.2007 1.2117 1.2275 1 FE1 2py -0.0012 -0.0183 0.0047 0.0170 0.0095 -0.0016 0.0019 0.0061 0.0022 -0.0019 2 FE1 2py -0.0085 -0.1337 0.0353 0.1275 0.0709 -0.0121 0.0147 0.0465 0.0166 -0.0145 3 FE1 2py 0.0065 -0.1433 -0.0158 -0.0726 -0.0237 0.0088 -0.0068 -0.0264 -0.0187 0.0127 4 FE1 2py -0.9562 2.3242 0.3345 0.2471 -0.1587 -0.1761 0.1917 -0.3023 0.3096 -0.0825 5 FE1 2py 0.2878 1.1845 -0.3692 -0.5563 -0.3006 0.2238 -0.0462 0.2781 -0.3364 0.1027 6 FE1 3d2- 0.0417 0.0120 -0.0491 -0.0090 -0.0808 0.4549 0.2096 -0.0709 0.1024 -0.0354 7 FE1 3d2- 0.0392 0.0200 0.1118 0.1744 0.2338 -0.9695 -0.4746 0.1308 -0.2037 0.0704 8 FE1 3d2- -1.0072 -0.8906 0.2312 -0.1959 -0.4234 1.2304 0.5451 0.0214 -0.2491 0.1387 9 FE1 3d1- 0.0323 0.0057 -0.0324 -0.1919 0.0536 -0.2812 -0.0450 -0.1354 0.1934 -0.0755 10 FE1 3d1- 0.0175 0.0471 0.1114 0.5789 -0.0061 0.5514 0.0661 0.2657 -0.4329 0.1718 11 FE1 3d1- 0.2308 -2.2253 -0.4276 -0.7813 -0.1780 -0.7203 -0.2278 0.1189 0.1983 -0.1421 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0001 -0.0005 13 FE1 4f2- -0.0017 -0.0041 -0.0007 -0.0007 -0.0015 0.0015 -0.0010 -0.0006 -0.0018 0.0010 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0025 0.0013 -0.0004 0.0016 0.0011 -0.0017 0.0006 15 FE2 2py -0.0140 0.0129 -0.0188 0.0044 0.0060 -0.0058 0.0026 0.0063 0.0010 -0.0012 16 FE2 2py -0.1043 0.0959 -0.1421 0.0337 0.0457 -0.0444 0.0200 0.0481 0.0076 -0.0096 17 FE2 2py -0.0654 0.0700 0.0924 -0.0232 -0.0323 0.0215 -0.0354 -0.0452 0.0057 0.0054 18 FE2 2py 0.7238 -2.0737 -0.4079 -0.1818 0.0776 0.1462 0.4424 -0.0504 0.1207 -0.0454 19 FE2 2py 1.0569 -0.7693 0.6576 0.1129 -0.3379 0.1379 -0.2691 -0.1102 -0.3311 0.1090 20 FE2 3d2- 0.0406 0.0190 0.0287 0.1301 -0.4185 -0.2026 0.2478 0.1072 -0.0114 -0.0164 21 FE2 3d2- 0.0156 -0.0160 -0.2093 -0.2426 1.0221 0.4566 -0.5889 -0.2647 0.0499 0.0357 22 FE2 3d2- -1.1319 -0.0138 0.1413 0.0360 -1.4748 -0.3541 0.2023 0.6626 0.3229 -0.2571 23 FE2 3d1- -0.0331 -0.0192 -0.1900 0.1243 -0.2574 0.0554 -0.3868 -0.0928 0.1625 -0.0528 24 FE2 3d1- -0.0413 0.0561 0.6246 -0.3327 0.5221 -0.0945 0.9256 0.2138 -0.4153 0.1361 25 FE2 3d1- 1.3734 -1.8358 -0.9600 0.2096 -0.6780 -0.2192 -0.2503 0.3408 0.5036 -0.2883 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0010 0.0017 0.0035 27 FE2 4f2- 0.0032 -0.0016 -0.0017 -0.0006 0.0017 -0.0009 0.0024 0.0024 0.0019 -0.0014 28 FE2 4f1- -0.0020 0.0023 0.0020 -0.0014 -0.0001 -0.0017 -0.0026 -0.0007 0.0013 -0.0009 29 H23 1s -0.0211 0.0007 -0.1373 0.2550 0.0817 0.0690 -0.5883 0.8629 -1.0108 0.2514 30 H23 1s -1.0695 -0.3359 0.1379 -0.3254 0.3214 -0.4593 1.5575 -1.8132 2.3218 -0.6469 31 O1 2py -0.0224 -0.0058 -0.0780 0.1762 -0.0918 0.1025 0.0339 -0.0129 -0.0365 -0.0107 32 O1 2py 0.0054 -0.0160 0.0817 -0.1860 0.0651 -0.0896 -0.0688 -0.0266 0.0118 0.0503 33 O1 2py 0.0829 0.0202 -0.2136 0.2046 0.9322 -0.4630 -0.1133 -0.2534 0.1808 -0.2222 34 O1 3d2- -0.0110 -0.0074 -0.0123 0.0309 -0.0480 0.0434 0.0038 0.0058 0.0065 -0.0070 35 O1 3d1- -0.0036 0.0088 -0.0211 -0.0071 -0.0291 -0.0484 -0.0156 0.0004 -0.0031 -0.0166 36 O23 1s -0.1088 -0.0593 -0.0160 0.0258 0.0062 0.0320 -0.2331 0.0556 -0.1142 0.0397 37 O23 1s 1.7270 0.8457 -0.2725 0.3377 0.1768 -0.0235 -0.1187 0.1810 -0.2843 0.0617 38 O23 2px -0.0089 -0.0032 0.1090 -0.2040 0.1082 -0.1348 -0.0041 0.0767 -0.1839 -0.0143 39 O23 2px -0.0281 0.0718 -0.0244 0.0609 -0.0766 0.0365 0.3588 -0.0136 0.2955 -0.0142 40 O23 2px -1.6955 -0.7271 0.2168 -0.1710 -0.7750 0.2405 0.8394 -0.3968 0.5798 -0.4665 41 O23 2py -0.0682 -0.0396 0.0377 -0.0158 0.0001 -0.0353 0.0632 0.1366 -0.2689 0.1051 42 O23 2py -0.0348 0.0699 0.1110 -0.2427 -0.0080 -0.1029 0.4832 -0.1275 0.3530 -0.1872 43 O23 2py -2.7775 -1.0004 -0.0278 0.0835 0.5558 -0.5273 1.2237 -1.0366 1.7597 -0.3700 44 O23 2pz -0.1119 0.2490 -0.0863 -0.0624 0.0330 0.1601 -0.1463 -0.1408 0.0799 -0.0260 45 O23 2pz -0.3280 0.8243 -0.0686 -0.0341 -0.0554 0.0081 -0.2401 -0.1248 0.3251 -0.0993 46 O23 2pz -0.4929 1.0612 -0.7705 -0.3367 -0.7008 -0.9816 -0.1388 0.4290 0.1518 -0.2117 47 O23 3d2- 0.0053 0.0046 -0.0341 0.0651 -0.0208 0.0457 -0.0991 0.1228 -0.1145 0.0306 48 O23 3d1- 0.0034 -0.0066 0.0251 0.0141 -0.0138 -0.0553 0.0715 0.0669 -0.0658 0.0360 49 O23 3d0 -0.0129 -0.0068 0.0066 -0.0195 0.0480 -0.0385 -0.0094 -0.0662 0.0857 -0.0224 50 O23 3d1+ 0.0056 -0.0135 0.0383 0.0162 0.0246 0.0223 0.0591 0.0292 -0.0536 -0.0102 51 O23 3d2+ -0.0154 -0.0095 0.0060 -0.0028 -0.0412 0.0221 0.0612 -0.0620 0.0769 -0.0126 52 N12 1s 0.0381 0.0853 0.0394 0.1396 0.0610 -0.0188 -0.0015 -0.0182 0.0265 -0.0092 53 N12 2px 0.0489 0.0313 -0.1356 -0.4584 -0.1900 -0.0758 -0.0996 0.2760 0.0418 0.2015 54 N12 2px 0.1379 0.0257 0.1178 0.4877 0.2218 -0.3871 -0.0839 -0.1974 0.1446 -0.1735 55 N12 2py 0.0174 0.0668 -0.1638 -0.5545 -0.2853 0.0475 -0.0364 0.1338 -0.2921 -0.0346 56 N12 2py -0.4707 -0.1249 0.4208 1.1672 0.3469 -0.2337 -0.0229 -0.0897 0.2119 -0.0015 57 N12 2pz 0.0885 0.1010 -0.2021 -0.5091 -0.1909 0.1952 0.0128 -0.0067 -0.2283 0.1044 58 N12 2pz -0.3487 0.5794 0.4027 0.9906 0.3687 0.0277 0.0608 -0.1307 0.1735 -0.0415 59 N3 2py -0.0328 0.0141 0.0360 0.1175 0.0239 0.0817 0.0601 -0.1044 -0.0466 0.1705 60 N3 2py -0.3570 -0.0620 0.1115 0.1655 -0.0160 0.2226 0.0666 0.0896 -0.0868 -0.0359 61 N45 1s 0.0846 -0.0486 -0.1432 0.0287 0.0442 -0.0199 0.0285 0.0119 0.0149 -0.0052 62 N45 2px 0.0581 0.0240 0.4832 -0.1164 -0.0508 0.1815 -0.2566 0.3682 0.0420 -1.1285 63 N45 2px -0.0185 0.1649 -0.5111 0.0287 0.5342 0.0514 0.1105 -0.4788 -0.0172 0.9019 64 N45 2py 0.0630 -0.0421 0.5685 -0.1171 -0.1942 0.2171 -0.3300 0.0699 0.0633 0.4413 65 N45 2py -0.4808 -0.1388 -1.2434 0.1674 0.3871 -0.0108 0.0732 -0.0776 0.2038 -0.4016 66 N45 2pz -0.1479 0.0229 -0.5448 0.0384 0.2212 -0.0161 0.3255 0.6491 0.1335 -0.2894 67 N45 2pz -0.1020 0.5850 1.1154 -0.1519 -0.1018 0.1119 -0.1346 -0.5456 -0.4059 0.3547 68 N6 2py -0.0140 -0.0323 -0.1349 0.0415 -0.0544 -0.0543 0.0533 -0.5551 -0.6120 -0.3096 69 N6 2py -0.2149 -0.1883 -0.1720 0.0561 -0.2660 -0.0468 -0.0586 0.5866 0.5814 0.1709 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2600 1.2654 1.2913 1.3009 1.3150 1.3197 1.3390 1.4282 1.4669 2.2201 1 FE1 2py 0.0011 -0.0005 -0.0066 -0.0042 -0.0004 0.0058 0.0052 0.0384 0.0106 -0.0442 2 FE1 2py 0.0081 -0.0039 -0.0502 -0.0317 -0.0033 0.0448 0.0394 0.2957 0.0809 -0.3510 3 FE1 2py -0.0003 0.0070 0.0494 0.0474 0.0043 -0.0616 -0.0176 -0.2613 -0.0246 0.4325 4 FE1 2py -0.0952 -0.0428 -0.1364 -0.1762 0.0113 0.3139 -0.1065 0.7444 -1.0442 -0.9119 5 FE1 2py 0.0750 0.0544 0.1151 -0.2868 -0.1689 -0.2243 -0.1833 0.0697 0.1623 -0.2675 6 FE1 3d2- -0.0590 0.0020 -0.2417 -0.1289 -0.0493 -0.0552 0.0805 0.0067 -0.0304 -0.0233 7 FE1 3d2- 0.1044 -0.0034 0.5866 0.3626 0.1346 0.0990 -0.1839 -0.2601 0.1435 0.0992 8 FE1 3d2- 0.3099 -0.0836 -1.0239 0.1259 0.2496 0.3773 0.4007 0.2919 0.4274 0.1646 9 FE1 3d1- -0.1927 -0.0235 -0.1782 -0.2922 -0.1091 0.0941 0.1096 0.0279 0.0446 -0.0564 10 FE1 3d1- 0.4077 0.0655 0.4167 0.7324 0.2513 -0.3376 -0.2345 -0.4222 -0.0261 0.2348 11 FE1 3d1- -0.3395 0.0281 0.5184 -0.4759 -0.3813 -0.1500 0.1672 -0.1200 0.6615 0.2178 12 FE1 4f3- -0.0003 0.0092 0.0005 -0.0009 0.0016 0.0011 0.0007 -0.0002 0.0003 -0.0001 13 FE1 4f2- 0.0007 -0.0008 0.0041 0.0012 0.0008 0.0046 -0.0015 -0.0129 0.0069 0.0082 14 FE1 4f1- 0.0009 0.0004 0.0005 0.0012 0.0001 -0.0039 -0.0029 -0.0119 -0.0055 0.0087 15 FE2 2py 0.0000 0.0000 -0.0081 -0.0013 0.0009 0.0053 0.0087 0.0421 0.0124 0.1116 16 FE2 2py 0.0001 0.0001 -0.0630 -0.0096 0.0070 0.0408 0.0677 0.3282 0.0973 0.8984 17 FE2 2py 0.0080 0.0033 0.0538 -0.0011 -0.0147 -0.0575 -0.0674 -0.3076 -0.1539 -1.1294 18 FE2 2py -0.0016 -0.0330 0.0857 0.1274 0.0831 0.1850 0.0854 0.2028 1.3010 1.2064 19 FE2 2py -0.2953 0.0192 -0.2601 -0.0028 -0.0021 -0.1391 0.1254 0.1709 -0.0708 0.3752 20 FE2 3d2- -0.0233 0.0075 -0.0142 -0.0407 -0.0375 -0.0462 0.0554 0.0074 0.0441 0.0571 21 FE2 3d2- 0.0886 -0.0173 0.0632 0.1080 0.0980 0.0999 -0.2055 -0.1653 -0.2745 -0.1495 22 FE2 3d2- -0.1127 -0.0518 0.2431 -0.5503 -0.3204 0.3363 0.3488 0.4384 -0.1365 -0.4907 23 FE2 3d1- -0.0286 0.0086 0.0414 0.0057 -0.0137 -0.0684 -0.0281 -0.0479 -0.0226 -0.0070 24 FE2 3d1- 0.0431 -0.0314 -0.1417 0.0079 0.0644 0.2595 0.1312 0.3490 0.3000 0.0389 25 FE2 3d1- -0.1927 -0.0185 0.4883 -0.1445 -0.1501 0.0892 0.0662 -0.1579 0.6578 0.3657 26 FE2 4f3- -0.0010 0.0085 0.0001 0.0003 -0.0004 0.0015 0.0000 -0.0002 0.0003 0.0011 27 FE2 4f2- 0.0009 0.0009 -0.0019 0.0007 -0.0009 -0.0058 0.0029 0.0085 0.0155 0.0135 28 FE2 4f1- -0.0032 0.0002 -0.0002 -0.0011 -0.0013 -0.0042 -0.0009 -0.0138 -0.0051 -0.0037 29 H23 1s -0.0822 0.0076 -0.5948 -0.6690 -0.2824 0.0611 0.4456 0.3986 0.1519 -0.1441 30 H23 1s -0.0501 -0.0958 1.0333 1.2755 0.7277 0.5197 -0.9598 1.2661 0.2453 -0.4274 31 O1 2py 0.0232 -0.6858 0.0625 -0.0989 0.1827 0.6490 -0.0166 -0.1474 0.0002 -0.0021 32 O1 2py -0.0213 0.9494 -0.0387 0.1346 -0.2760 -1.0595 0.0252 0.1433 -0.0310 -0.0010 33 O1 2py -0.0747 -0.6006 0.2766 0.3132 0.0779 0.1920 -0.4138 -0.5302 -0.1523 0.0350 34 O1 3d2- 0.0118 0.0215 -0.0004 0.0300 -0.0107 -0.0713 -0.0055 -0.0033 -0.0115 -0.3080 35 O1 3d1- -0.0025 0.0017 0.0153 -0.0133 0.0066 0.0054 0.0003 0.0029 -0.0226 -0.4337 36 O23 1s 0.0402 0.0360 0.0691 0.0561 -0.0171 -0.1914 -0.0406 -0.1250 -0.0110 0.5178 37 O23 1s -0.1839 0.0171 -0.2199 -0.2861 -0.1144 -0.0847 -0.0099 -0.3522 -0.0831 0.9720 38 O23 2px -0.0620 -0.8808 -0.0843 -0.1767 -0.0981 -0.9255 0.0802 -0.4656 -0.1551 0.0935 39 O23 2px -0.0685 1.1093 -0.1883 -0.0524 0.1325 1.6251 0.0353 1.1810 0.3898 -0.2648 40 O23 2px 0.1626 -0.9938 -0.0063 0.2696 -0.1462 -0.0102 0.0728 0.6409 0.1720 -0.1871 41 O23 2py -0.1357 0.5161 -0.1772 -0.2858 -0.1667 0.3085 0.0407 -1.1625 -0.2722 0.1630 42 O23 2py -0.0539 -0.7340 -0.2077 -0.0754 0.0900 -0.0991 0.1845 2.4169 0.6236 -0.4540 43 O23 2py -0.0301 0.4188 0.6011 0.7554 0.6461 0.6926 -0.5577 -0.0320 -0.0514 -0.3560 44 O23 2pz -0.1648 0.0001 -0.0732 0.1321 0.0416 -0.0620 0.2346 -0.3806 1.3441 0.0223 45 O23 2pz 0.0854 -0.0149 -0.1670 -0.6182 -0.2135 0.1292 -0.3775 0.7196 -2.6216 -0.4779 46 O23 2pz -0.6723 0.0265 0.9402 0.0449 -0.2433 -0.0849 0.4939 -0.2914 0.7438 -1.1284 47 O23 3d2- 0.0114 -0.0059 -0.0598 -0.0461 -0.0101 -0.0109 0.0459 0.1085 0.0242 -0.0730 48 O23 3d1- 0.0382 0.0002 0.0673 0.0734 0.0141 0.0012 -0.0144 -0.0340 0.1693 -0.4956 49 O23 3d0 0.0127 -0.0067 0.0771 0.0801 0.0428 0.0287 -0.0639 -0.0892 -0.0318 0.1069 50 O23 3d1+ 0.0328 0.0052 0.0282 0.0390 0.0373 -0.0121 -0.0010 -0.0230 0.1209 0.0414 51 O23 3d2+ 0.0056 -0.0070 0.0400 0.0465 0.0210 -0.0850 -0.0272 -0.0646 -0.0273 -0.0668 52 N12 1s -0.0125 0.0022 -0.0097 0.0143 0.0027 -0.0189 0.0090 -0.0189 -0.0146 0.0019 53 N12 2px 0.1188 -0.1913 -0.5929 0.8686 -0.4910 0.2288 -0.1275 -0.0311 -0.0596 -0.0188 54 N12 2px -0.1449 0.2306 0.7771 -0.5898 0.3324 -0.3680 -0.0075 -0.0247 -0.2040 -0.0010 55 N12 2py 0.1761 0.0957 -0.0012 -0.3473 0.6085 -0.0547 -0.7586 0.0461 0.1626 0.0069 56 N12 2py -0.0690 -0.0863 0.1594 0.6229 -0.3638 -0.0559 0.6868 -0.2086 -0.2559 0.0047 57 N12 2pz 0.0496 0.0104 0.8583 -0.0143 -0.2877 0.0915 0.6898 0.0572 -0.0757 -0.0054 58 N12 2pz 0.1011 -0.0418 -0.7442 0.3167 0.4424 0.1285 -0.6378 -0.0269 -0.2661 -0.0399 59 N3 2py -0.0790 -0.0671 0.2499 -0.2180 -0.6853 0.0242 -0.5493 0.0621 0.1539 0.0185 60 N3 2py 0.1258 0.0533 -0.3924 0.2795 0.6142 0.1088 0.5628 -0.0952 0.0305 0.0019 61 N45 1s 0.0122 0.0026 0.0108 0.0054 -0.0007 -0.0156 -0.0095 -0.0200 0.0028 -0.0016 62 N45 2px 0.0839 0.0008 0.0991 0.0051 -0.2514 0.1178 -0.0644 -0.0235 0.0248 0.0408 63 N45 2px 0.0247 0.0864 -0.1285 0.2019 0.3323 -0.2859 -0.0430 -0.1436 0.1059 0.1286 64 N45 2py -0.9018 -0.0287 0.1068 0.1391 0.2395 0.0443 -0.0665 0.0982 -0.0845 0.0468 65 N45 2py 0.9213 -0.0020 -0.0141 -0.1131 -0.2341 -0.1203 -0.0383 -0.2747 0.0431 -0.0619 66 N45 2pz -0.7999 -0.0019 0.2436 0.1787 0.0713 -0.0456 -0.1563 -0.0184 -0.0329 -0.0470 67 N45 2pz 0.6255 0.0284 -0.4804 -0.1483 -0.0475 -0.1119 0.1728 0.1478 -0.2753 -0.0620 68 N6 2py -0.3134 0.0119 -0.1046 0.2273 -0.0125 0.0059 -0.0301 0.0687 -0.0559 -0.0040 69 N6 2py 0.2770 0.0047 0.1703 -0.3883 -0.0721 0.1207 0.0719 -0.0166 -0.0788 -0.1600 Orbital 51 52 Energy 2.2381 2.2516 1 FE1 2py -0.0092 -0.0034 2 FE1 2py -0.0730 -0.0264 3 FE1 2py 0.0926 0.0270 4 FE1 2py -0.3084 0.2102 5 FE1 2py -0.0857 0.0543 6 FE1 3d2- -0.0187 0.0120 7 FE1 3d2- 0.0779 -0.0678 8 FE1 3d2- 0.1248 -0.1259 9 FE1 3d1- 0.0131 -0.0310 10 FE1 3d1- 0.0163 0.0253 11 FE1 3d1- 0.1747 -0.2206 12 FE1 4f3- -0.0053 -0.0032 13 FE1 4f2- 0.0083 -0.0097 14 FE1 4f1- 0.0044 -0.0050 15 FE2 2py 0.0313 -0.0222 16 FE2 2py 0.2521 -0.1789 17 FE2 2py -0.3139 0.2181 18 FE2 2py 0.2741 -0.0942 19 FE2 2py 0.0768 -0.0169 20 FE2 3d2- 0.0032 0.0037 21 FE2 3d2- 0.0060 -0.0353 22 FE2 3d2- -0.0348 -0.0613 23 FE2 3d1- -0.0214 0.0256 24 FE2 3d1- 0.0401 -0.0316 25 FE2 3d1- 0.0244 0.0763 26 FE2 4f3- -0.0041 -0.0029 27 FE2 4f2- -0.0030 0.0079 28 FE2 4f1- 0.0019 -0.0049 29 H23 1s -0.0210 0.0212 30 H23 1s 0.1430 -0.3037 31 O1 2py 0.0086 0.0134 32 O1 2py 0.0120 -0.0423 33 O1 2py -0.1491 0.0194 34 O1 3d2- 0.7449 -0.1021 35 O1 3d1- -0.0867 0.0696 36 O23 1s -0.6127 1.0672 37 O23 1s -0.8729 1.5676 38 O23 2px 0.0560 -0.0493 39 O23 2px -0.0772 0.1053 40 O23 2px -0.0677 -0.3038 41 O23 2py 0.0639 -0.0934 42 O23 2py -0.1096 0.1029 43 O23 2py 0.1654 -0.1195 44 O23 2pz 0.0150 -0.0141 45 O23 2pz -0.1450 0.0802 46 O23 2pz -0.2579 0.0863 47 O23 3d2- -0.1441 -0.8856 48 O23 3d1- -0.1271 -0.0031 49 O23 3d0 0.3593 -0.6155 50 O23 3d1+ 0.0407 0.0293 51 O23 3d2+ -0.7271 -0.6764 52 N12 1s 0.0011 -0.0012 53 N12 2px -0.0158 -0.0048 54 N12 2px 0.0117 0.0389 55 N12 2py 0.0186 -0.0162 56 N12 2py -0.0348 0.0218 57 N12 2pz 0.0147 -0.0279 58 N12 2pz -0.0777 0.1218 59 N3 2py 0.0029 -0.0140 60 N3 2py 0.0305 0.0091 61 N45 1s 0.0009 -0.0020 62 N45 2px 0.0013 -0.0188 63 N45 2px 0.0429 0.0327 64 N45 2py 0.0301 -0.0209 65 N45 2py -0.0489 0.0183 66 N45 2pz -0.0293 0.0360 67 N45 2pz 0.0310 -0.0768 68 N6 2py -0.0057 -0.0092 69 N6 2py -0.0052 0.0215 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.141349 0.019979 1858 u2du20 udud -0.539094 0.290622 1860 u2du20 uudd -0.189412 0.035877 1869 u2du20 0du2 0.053450 0.002857 2062 2uud20 udud 0.081467 0.006637 2113 u2ud20 udud -0.311544 0.097059 2115 u2ud20 uudd -0.109506 0.011991 2470 uud220 udud 0.463796 0.215107 2472 uud220 uudd 0.162968 0.026559 3114 u2dudu d2u0 -0.131975 0.017417 3116 u2dudu u2d0 0.076190 0.005805 3289 u2uddu d2u0 -0.076123 0.005795 3534 uud2du d2u0 0.113486 0.012879 3536 uud2du u2d0 -0.065516 0.004292 4480 2uuu20 ddud -0.057996 0.003364 4502 u2uu20 ddud 0.221351 0.048996 4505 u2uu20 dudd 0.078998 0.006241 4506 u2uu20 uddd 0.180382 0.032538 4546 uuu220 ddud 0.165532 0.027401 4549 uuu220 dudd 0.059080 0.003490 4550 uuu220 uddd 0.134892 0.018196 4686 u22u0d udud 0.051400 0.002642 5120 u2duud d2u0 0.076186 0.005804 5124 u2duuu d2d0 -0.062214 0.003871 5732 uud2ud d2u0 -0.065623 0.004306 5736 uud2uu d2d0 0.053571 0.002870 5936 u2uudd d2u0 0.062216 0.003871 5940 u2uudu d2d0 -0.050779 0.002579 7132 u2du02 udud 0.071891 0.005168 7744 uud202 udud -0.061888 0.003830 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16846.5120922.11 Integral section 0.00 0.00 Orbital transfm. 17.89 17.96 3-part. density 1128.90 1150.43 Integral section 0.85 1.82 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .59E+09 .20E+09 CPU sec: 1356.4 1304.7 2661.2 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .93E+06 .28E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .16E+06 .11E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .12E+10 .13E+09 CPU sec: 1366.2 1276.0 2642.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .32E+07 .50E+06 CPU sec: 3.0 2.3 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: 95. 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: 95. 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .10E+07 .15E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 33. 11. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.7 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.7 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2725.8 2583.2 5309.1 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007632-0.052111-0.014804-0.170163-0.149356-0.074597-0.246694-0.754904-1.470262 0.012246 2 -0.008008-0.052286-0.014991-0.170201-0.149613-0.074815-0.247206-0.755243-1.472363 0.003254 3 -0.008005-0.052272-0.014989-0.170220-0.149572-0.074812-0.247196-0.755186-1.472252 0.000700 4 -0.008016-0.052257-0.014983-0.170246-0.149550-0.074811-0.247177-0.755155-1.472194 0.000780 5 -0.008015-0.052263-0.014985-0.170238-0.149563-0.074812-0.247183-0.755172-1.472231 0.000048 6 -0.008015-0.052263-0.014985-0.170236-0.149562-0.074812-0.247183-0.755172-1.472228 0.000011 7 -0.008015-0.052263-0.014985-0.170236-0.149563-0.074812-0.247183-0.755172-1.472228 0.000003 8 -0.008015-0.052263-0.014985-0.170236-0.149563-0.074812-0.247183-0.755172-1.472228 0.000001 9 -0.008015-0.052263-0.014985-0.170236-0.149563-0.074812-0.247183-0.755172-1.472228 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00274128 -0.00527350 -0.00801478 VJTIP -0.00951353 -0.00407800 -0.01359153 VJTIM -0.00692966 -0.03174185 -0.03867151 ATVX -0.01043274 -0.00455230 -0.01498504 AIVX -0.10450600 -0.06573043 -0.17023643 VJAIP -0.04198471 -0.03787260 -0.07985731 VJAIM -0.03581169 -0.03389365 -0.06970534 BVATP -0.01468479 -0.00546829 -0.02015308 BVATM -0.01770712 -0.03695136 -0.05465848 BJATP -0.07896664 -0.03669483 -0.11566147 BJATM -0.08346345 -0.04805793 -0.13152138 BJAIP -0.30894146 -0.18048304 -0.48942450 BJAIM -0.12678357 -0.13896375 -0.26574731 Summed: -0.84246664 -0.62976151 -1.47222815 Reference energy: -303.5053424596 E2 (Non-variational): -1.4722281472 Shift correction: -0.0267920596 E2 (Variational): -1.4990202067 Total energy: -305.0043626663 Residual norm: 0.0000000910 Reference weight: 0.73148 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0897965994 One Inactive Excited: -0.4254340567 Two Inactive Excited: -0.9569974911 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.00103279 0.00001726 0.00000012 0.00000000 VJTU 1 Mu1.0002 In1.007 0.03731397 0.00003835 -0.00000771 0.00000000 VJTU 1 Mu1.0003 In1.007 0.09642033 0.00002841 -0.00001473 0.00000000 VJTU 1 Mu1.0004 In1.007 0.13864920 -0.00015528 0.00012060 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.16252569 0.00004544 -0.00003989 0.00000000 VJTU 1 Mu1.0006 In1.007 0.21365222 0.00001158 -0.00001599 0.00000000 VJTU 1 Mu1.0007 In1.007 0.21774648 -0.00001530 0.00001237 0.00000000 VJTU 1 Mu1.0008 In1.007 0.23773639 0.00000919 -0.00001060 0.00000000 VJTU 1 Mu1.0009 In1.007 0.25747922 -0.00001827 0.00001022 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26524731 0.00003819 -0.00007514 0.00000000 VJTU 1 Mu1.0011 In1.007 0.27272750 -0.00012453 0.00009295 -0.00000001 VJTU 1 Mu1.0012 In1.007 0.28024279 -0.00019223 0.00022118 -0.00000004 VJTU 1 Mu1.0013 In1.007 0.28122067 0.00004720 -0.00003822 0.00000000 VJTU 1 Mu1.0014 In1.007 0.28705486 -0.00002820 0.00004129 0.00000000 VJTU 1 Mu1.0015 In1.007 0.29866238 -0.00004921 0.00005014 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.02465199 -0.00000792 -0.00000132 0.00000000 VJTU 1 Mu1.0002 In1.008 0.01369477 0.00003666 -0.00000292 0.00000000 VJTU 1 Mu1.0003 In1.008 0.07280113 0.00001167 -0.00000528 0.00000000 VJTU 1 Mu1.0004 In1.008 0.11503000 -0.00012715 0.00009652 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.13890649 0.00003821 -0.00003633 0.00000000 VJTU 1 Mu1.0006 In1.008 0.19003302 0.00001109 -0.00001726 0.00000000 VJTU 1 Mu1.0007 In1.008 0.19412728 -0.00003047 0.00003403 0.00000000 VJTU 1 Mu1.0008 In1.008 0.21411719 -0.00001363 0.00000223 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23386002 -0.00000354 0.00000495 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24162811 0.00011234 -0.00008249 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.24910830 -0.00003305 0.00001835 0.00000000 VJTU 1 Mu1.0012 In1.008 0.25662359 -0.00007194 0.00005576 0.00000000 VJTU 1 Mu1.0013 In1.008 0.25760147 0.00006015 -0.00006117 0.00000000 VJTU 1 Mu1.0014 In1.008 0.26343566 0.00000455 0.00000032 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27504317 0.00002584 -0.00002689 0.00000000 VJTU 1 Mu1.0016 In1.008 0.28875774 0.00002863 -0.00003301 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29461979 -0.00013290 0.00025759 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.58667081 -0.00006676 -0.00007449 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.54832405 -0.00022264 -0.00025760 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.48921769 -0.00015221 -0.00020900 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.44698882 0.00078635 0.00100940 0.00000079 VJTU 1 Mu1.0005 In1.009 -0.42311233 -0.00026588 -0.00032326 0.00000009 VJTU 1 Mu1.0006 In1.009 -0.37198580 -0.00001824 -0.00005670 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.36789154 0.00001899 0.00019387 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.34790163 0.00003828 0.00000201 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32815880 0.00001308 0.00000221 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.32039071 -0.00031044 -0.00038539 0.00000012 VJTU 1 Mu1.0011 In1.009 -0.31291052 0.00039666 0.00048613 0.00000019 VJTU 1 Mu1.0012 In1.009 -0.30539523 0.00036054 0.00021690 0.00000008 VJTU 1 Mu1.0013 In1.009 -0.30441735 -0.00020336 -0.00011073 0.00000002 VJTU 1 Mu1.0014 In1.009 -0.29858316 -0.00001653 -0.00001584 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28697564 0.00005195 0.00005155 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.27326108 0.00003674 0.00001951 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26739903 0.00010409 0.00013475 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25921755 0.00010309 -0.00006196 -0.00000001 VJTU 1 Mu1.0019 In1.009 -0.25569393 0.00009245 0.00010401 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24668885 0.00007133 0.00007730 0.00000001 VJTU 1 Mu1.0021 In1.009 -0.24434248 -0.00001538 0.00002338 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.24050936 0.00002357 -0.00000071 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23813796 0.00029796 -0.00005689 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2 Mu2.0004 In2.006 In1.010 -0.28045836 0.00020186 0.00024480 0.00000005 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.21466356 -0.00068042 -0.00074311 0.00000051 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.16606610 0.00042608 0.00034072 0.00000015 VJTIP 2 Mu2.0007 In2.006 In1.010 0.04478684 0.00032615 -0.00008306 -0.00000003 VJTIP 2 Mu2.0008 In2.006 In1.010 0.12108915 -0.00009677 0.00006408 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.18908016 0.00106215 -0.00092042 -0.00000098 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22110166 -0.00027473 0.00022377 -0.00000006 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29235258 -0.00008767 -0.00018166 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43573797 -0.00001699 0.00005580 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38682014 0.00024433 0.00033267 0.00000008 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.34328925 0.00025549 0.00021568 0.00000006 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.29360329 -0.00064584 -0.00078787 0.00000051 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.22780849 -0.00007545 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2 Mu2.0007 In2.006 In1.013 -0.04988628 0.00020613 0.00006936 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.013 0.02641603 0.00013251 -0.00002700 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.013 0.09440704 -0.00143946 0.00092058 -0.00000133 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12642855 0.00039050 -0.00042374 -0.00000017 VJTIP 2 Mu2.0011 In2.006 In1.013 0.19767946 0.00011656 -0.00030280 -0.00000004 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24533782 0.00093852 -0.00112492 -0.00000106 VJTIP 2 Mu2.0013 In2.006 In1.013 0.26059481 -0.00411201 0.00525462 -0.00002161 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.55031077 0.00032173 0.00053297 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50139294 -0.00011721 -0.00018521 0.00000002 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.45786205 0.00039396 0.00047729 0.00000019 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.40817609 -0.00076651 -0.00106212 0.00000081 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.34238129 0.00049575 0.00075069 0.00000037 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.29378384 0.00080388 0.00099017 0.00000080 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.08293090 -0.00126671 -0.00059662 0.00000076 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.00662859 -0.00018023 -0.00000577 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.06136242 0.00026176 -0.00004403 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09338393 -0.00006958 -0.00009293 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.16463484 -0.00004821 -0.00003106 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21229320 -0.00029737 0.00036463 -0.00000011 VJTIP 2 Mu2.0013 In2.006 In1.014 0.22755019 0.00144785 -0.00156172 -0.00000226 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27084889 -0.00016125 -0.00021271 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28297128 -0.00004641 -0.00004136 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56356380 -0.00017842 -0.00023160 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51464598 0.00001825 -0.00001605 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.47111509 -0.00013873 -0.00019544 0.00000003 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.42142913 -0.00026382 -0.00027356 0.00000007 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35563432 -0.00085104 -0.00122115 0.00000104 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30703687 0.00043619 0.00044586 0.00000019 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.09618393 0.00050393 0.00026309 0.00000013 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.01988162 0.00016163 0.00001700 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.04810939 -0.00016567 0.00001308 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08013089 0.00004889 0.00002263 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15138181 0.00003160 -0.00007819 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.19904017 -0.00019077 0.00014130 -0.00000003 VJTIP 2 Mu2.0013 In2.006 In1.015 0.21429716 0.00093711 -0.00114908 -0.00000108 VJTIP 2 Mu2.0014 In2.006 In1.015 0.25759586 -0.00001686 0.00005948 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.015 0.26971825 0.00005048 -0.00003752 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59593154 -0.00025373 -0.00031450 0.00000008 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54701372 0.00038186 0.00040255 0.00000015 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.50348283 0.00034763 0.00043348 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.45379687 0.00001087 0.00000627 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38800207 -0.00131021 -0.00183658 0.00000241 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33940461 0.00039735 0.00036711 0.00000015 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.12855167 0.00013137 0.00007413 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.05224936 0.00033545 0.00009698 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.01574165 -0.00072139 0.00005856 -0.00000004 VJTIP 2 Mu2.0010 In2.006 In1.016 0.04776315 0.00016100 -0.00004711 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.016 0.11901407 -0.00001002 -0.00008214 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.16667243 -0.00059696 0.00049232 -0.00000029 VJTIP 2 Mu2.0013 In2.006 In1.016 0.18192942 0.00276482 -0.00293114 -0.00000810 VJTIP 2 Mu2.0014 In2.006 In1.016 0.22522812 -0.00022359 0.00006989 -0.00000002 VJTIP 2 Mu2.0015 In2.006 In1.016 0.23735051 -0.00019938 0.00021425 -0.00000004 VJTIP 2 Mu2.0016 In2.006 In1.016 0.28616859 -0.00004771 0.00003492 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60832780 0.00017487 0.00024864 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55940998 -0.00031752 -0.00030351 0.00000010 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.51587909 0.00063364 0.00078155 0.00000050 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.46619313 -0.00048862 -0.00068523 0.00000033 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.40039833 -0.00042966 -0.00055185 0.00000024 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.35180087 0.00066567 0.00086591 0.00000058 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.14094793 -0.00094420 -0.00070818 0.00000067 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.06464562 0.00017932 0.00007155 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.00334539 -0.00066088 0.00001339 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.017 0.03536689 0.00015632 -0.00002977 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.017 0.10661781 -0.00002345 0.00014555 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.15427617 -0.00065356 0.00064748 -0.00000042 VJTIP 2 Mu2.0013 In2.006 In1.017 0.16953316 0.00312748 -0.00307751 -0.00000962 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21283186 -0.00021394 0.00045705 -0.00000010 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22495425 -0.00024738 0.00033497 -0.00000008 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27377233 -0.00002133 0.00002412 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23352511 -0.00033647 0.00042995 -0.00000014 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28244293 0.00119371 -0.00165129 -0.00000197 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20990591 0.00016798 -0.00019676 -0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25882373 -0.00047986 0.00064183 -0.00000031 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35211291 0.00015719 0.00019249 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30319508 -0.00080341 -0.00094878 0.00000076 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.25966420 0.00001997 -0.00002090 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.20997823 0.00056130 0.00061124 0.00000034 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14418343 0.00000943 -0.00000521 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09558598 0.00024033 0.00013601 0.00000003 VJTIP 2 Mu2.0007 In2.007 In1.009 0.11526696 0.00012201 -0.00001217 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.19156927 -0.00039335 0.00036028 -0.00000014 VJTIP 2 Mu2.0009 In2.007 In1.009 0.25956028 0.00159333 -0.00171446 -0.00000273 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29158179 -0.00039632 0.00046325 -0.00000018 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.42743701 0.00027523 0.00031922 0.00000009 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.37851918 -0.00108889 -0.00143017 0.00000156 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.33498829 0.00001044 0.00000331 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.28530233 -0.00058901 -0.00074786 0.00000044 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.21950753 0.00023467 0.00026676 0.00000006 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17091008 -0.00061206 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In1.011 0.10310024 0.00005381 -0.00004611 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17109125 -0.00062403 0.00059057 -0.00000037 VJTIP 2 Mu2.0010 In2.007 In1.011 0.20311276 0.00016261 -0.00013615 -0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27436367 0.00002894 0.00009858 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51126141 0.00020631 0.00025063 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46234358 -0.00080702 -0.00111819 0.00000090 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.41881269 -0.00032255 -0.00042789 0.00000014 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.36912673 0.00078604 0.00108359 0.00000085 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30333193 0.00005576 0.00001727 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25473447 -0.00062232 -0.00067706 0.00000042 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.04388154 0.00052272 0.00014513 0.00000008 VJTIP 2 Mu2.0008 In2.007 In1.012 0.03242078 0.00017948 -0.00004925 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10041179 -0.00164251 0.00117164 -0.00000192 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13243329 0.00041655 -0.00041046 -0.00000017 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20368421 0.00005756 -0.00017581 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25134256 0.00031524 -0.00041141 -0.00000013 VJTIP 2 Mu2.0013 In2.007 In1.012 0.26659955 -0.00130450 0.00148082 -0.00000193 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52211013 0.00012089 0.00023040 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47319230 -0.00031385 -0.00047413 0.00000015 VJTIP 2 Mu2.0003 In2.007 In1.013 -0.42966141 0.00037776 0.00042243 0.00000016 VJTIP 2 Mu2.0004 In2.007 In1.013 -0.37997545 -0.00101797 -0.00135826 0.00000138 VJTIP 2 Mu2.0005 In2.007 In1.013 -0.31418065 -0.00014272 -0.00023869 0.00000003 VJTIP 2 Mu2.0006 In2.007 In1.013 -0.26558319 0.00080331 0.00100088 0.00000080 VJTIP 2 Mu2.0007 In2.007 In1.013 -0.05473026 -0.00041137 -0.00014953 0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.013 0.02157206 0.00020870 -0.00003091 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.013 0.08956307 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In2.007 In1.014 -0.01147256 -0.00001882 -0.00000519 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.05651845 0.00035391 -0.00020537 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08853995 -0.00007401 0.00000410 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.15979087 0.00005178 -0.00030246 -0.00000002 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20744922 0.00009163 -0.00055681 -0.00000005 VJTIP 2 Mu2.0013 In2.007 In1.014 0.22270622 -0.00047269 0.00030060 -0.00000014 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26600492 0.00001524 0.00042272 0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27812731 0.00025439 -0.00027114 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56840778 0.00031034 0.00039650 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51948995 -0.00081732 -0.00106293 0.00000087 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47595906 -0.00050874 -0.00070922 0.00000036 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42627310 0.00138149 0.00185122 0.00000256 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.36047830 0.00046960 0.00071699 0.00000034 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31188084 -0.00028100 -0.00027900 0.00000008 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.10102791 -0.00043545 -0.00022165 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.02472559 0.00000079 0.00000576 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.04326542 -0.00054276 0.00019946 -0.00000011 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07528692 0.00014996 -0.00007543 -0.00000001 VJTIP 2 Mu2.0011 In2.007 In1.015 0.14653783 0.00004045 -0.00006322 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19419619 0.00015572 0.00012872 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.20945318 -0.00047932 0.00067073 -0.00000032 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25275188 0.00005108 -0.00004492 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26487427 0.00047211 -0.00049874 -0.00000024 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.60077552 0.00047717 0.00064517 0.00000031 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.55185769 -0.00035537 -0.00050332 0.00000018 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50832680 0.00071415 0.00107343 0.00000077 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45864084 -0.00029174 -0.00046889 0.00000014 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.39284604 0.00047590 0.00067439 0.00000032 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34424859 -0.00049163 -0.00046097 0.00000023 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.13339565 0.00038391 0.00028172 0.00000011 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.05709334 -0.00023930 -0.00004461 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.01089767 -0.00008909 0.00003852 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04291918 0.00002471 -0.00003922 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.11417009 -0.00003486 -0.00013701 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16182845 0.00034382 -0.00014759 -0.00000005 VJTIP 2 Mu2.0013 In2.007 In1.016 0.17708544 -0.00166703 0.00165675 -0.00000276 VJTIP 2 Mu2.0014 In2.007 In1.016 0.22038414 0.00024580 0.00001226 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23250653 -0.00037628 0.00062001 -0.00000023 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28132461 -0.00030399 0.00047898 -0.00000015 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61317178 0.00022068 0.00026635 0.00000006 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56425395 -0.00038027 -0.00041130 0.00000016 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.52072306 -0.00040036 -0.00063365 0.00000025 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.47103710 0.00068730 0.00096666 0.00000066 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40524230 -0.00002433 -0.00005301 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35664485 -0.00108794 -0.00151786 0.00000165 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.14579191 0.00161002 0.00121178 0.00000195 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.06948960 -0.00017352 -0.00004851 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.017 -0.00149859 -0.00007158 -0.00000319 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03052292 0.00002520 -0.00000583 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.10177383 0.00000949 0.00010447 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.14943219 0.00031288 -0.00060470 -0.00000019 VJTIP 2 Mu2.0013 In2.007 In1.017 0.16468918 -0.00161815 0.00146568 -0.00000237 VJTIP 2 Mu2.0014 In2.007 In1.017 0.20798788 0.00018286 -0.00072326 -0.00000013 VJTIP 2 Mu2.0015 In2.007 In1.017 0.22011027 -0.00013634 0.00010169 -0.00000001 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26892835 -0.00025164 0.00034173 -0.00000009 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19293742 -0.00019783 0.00022707 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24185525 0.00075469 -0.00097404 -0.00000074 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28538614 0.00010069 -0.00013968 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.16931822 0.00018675 -0.00020468 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.21823605 -0.00039301 0.00048555 -0.00000019 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26176694 -0.00009346 0.00014849 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.39270060 0.00004237 0.00003836 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34378277 -0.00040083 -0.00048713 0.00000020 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.30025188 -0.00007763 -0.00009165 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.25056592 0.00012129 0.00008736 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.18477112 0.00014618 0.00018196 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13617367 0.00030158 0.00023499 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.07467927 0.00003710 -0.00001822 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.15098158 -0.00007591 0.00008799 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.21897259 0.00048351 -0.00062667 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25099410 -0.00010193 0.00007032 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46802470 0.00017464 0.00022686 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.41910687 -0.00064019 -0.00089557 0.00000057 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.37557598 -0.00006561 -0.00009884 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32589002 0.00005688 0.00010147 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.26009522 -0.00019900 -0.00026974 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.21149776 -0.00000460 -0.00003362 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.00064483 0.00013929 0.00000052 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.07565749 -0.00009407 0.00004255 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 0.14364850 0.00064236 -0.00048351 -0.00000031 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17567000 -0.00015934 0.00016451 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.010 0.24692091 -0.00004650 -0.00019253 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29457927 -0.00012235 0.00001232 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48116963 -0.00002269 -0.00004001 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43225180 0.00005490 0.00009889 0.00000001 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38872091 0.00017341 0.00025539 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33903495 0.00002083 -0.00006015 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27324015 -0.00003509 -0.00004022 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22464270 0.00018023 0.00021143 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.01378976 -0.00014484 -0.00001211 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.06251255 0.00008218 -0.00003277 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.13050356 -0.00049198 0.00034891 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16252507 0.00013413 -0.00017376 -0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23377598 0.00006037 0.00017668 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28143434 0.00013987 0.00000601 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 0.29669133 -0.00048947 0.00053103 -0.00000026 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55184910 0.00004439 0.00003794 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50293127 -0.00035123 -0.00050782 0.00000018 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45940038 0.00028089 0.00042760 0.00000012 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40971442 -0.00025938 -0.00037948 0.00000010 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34391962 -0.00019501 -0.00029397 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29532216 0.00005628 0.00005373 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.08446922 -0.00000725 -0.00000614 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.00816691 0.00022564 0.00001235 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.05982410 -0.00121174 0.00047790 -0.00000058 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09184560 0.00029998 -0.00019732 -0.00000006 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16309652 0.00001652 -0.00002607 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21075487 -0.00009595 0.00012023 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.012 0.22601187 0.00064566 -0.00074706 -0.00000048 VJTIP 2 Mu2.0014 In2.008 In1.012 0.26931057 0.00010001 -0.00018393 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28143296 0.00009536 -0.00014221 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56269782 0.00016518 0.00029343 0.00000005 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51377999 -0.00044594 -0.00066365 0.00000030 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.47024910 0.00002296 0.00001155 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.42056314 0.00005748 0.00003457 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35476834 0.00028468 0.00044986 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30617088 0.00010501 0.00011665 0.00000001 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.09531795 0.00007495 0.00004548 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.01901563 0.00011313 0.00001481 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.04897538 -0.00079672 0.00026282 -0.00000021 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08099688 0.00021625 -0.00014193 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15224780 0.00007076 -0.00015997 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.19990615 0.00024887 -0.00028726 -0.00000007 VJTIP 2 Mu2.0013 In2.008 In1.013 0.21516314 -0.00097755 0.00112375 -0.00000110 VJTIP 2 Mu2.0014 In2.008 In1.013 0.25846184 0.00027149 -0.00047891 -0.00000013 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27058424 0.00012766 -0.00018758 -0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59574243 0.00004317 0.00015514 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54682461 -0.00018434 -0.00029267 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.50329372 0.00017330 0.00027459 0.00000005 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45360776 -0.00015631 -0.00033613 0.00000005 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38781296 0.00010326 0.00014833 0.00000002 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33921550 -0.00000096 -0.00001504 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.12836256 -0.00035849 -0.00024236 0.00000009 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.05206025 -0.00010678 -0.00003321 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.01593076 0.00029619 -0.00002851 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.04795226 -0.00008794 -0.00003679 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.11920318 -0.00005025 0.00016172 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.16686154 -0.00010114 0.00026738 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.014 0.18211853 0.00036888 -0.00028761 -0.00000011 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22541723 -0.00013287 0.00014636 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23753962 -0.00000324 -0.00001434 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28635770 -0.00037001 0.00053356 -0.00000020 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60899547 0.00009183 0.00007931 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.56007764 -0.00046654 -0.00060896 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51654675 0.00004936 0.00006320 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46686079 -0.00107881 -0.00152331 0.00000164 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.40106599 -0.00018908 -0.00027971 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.35246853 0.00001163 -0.00000602 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.14161560 0.00016858 0.00012240 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.06531328 0.00011000 0.00004386 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.00267773 -0.00038747 0.00000643 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03469923 0.00009689 -0.00000275 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.10595015 -0.00002380 -0.00006546 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.15360850 -0.00004549 -0.00004101 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.16886549 0.00016330 -0.00020696 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21216419 0.00002211 -0.00005739 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22428659 -0.00003157 0.00002243 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27310466 -0.00072781 0.00080110 -0.00000058 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.64136321 0.00017293 0.00022136 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.59244538 -0.00017040 -0.00028949 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54891449 0.00003431 0.00002906 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49922853 0.00105975 0.00151776 0.00000161 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.43343373 -0.00029239 -0.00043288 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.38483627 -0.00012946 -0.00021505 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.17398334 0.00008615 0.00006230 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.09768102 0.00016301 0.00009360 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.02969001 -0.00062959 -0.00011900 0.00000007 VJTIP 2 Mu2.0010 In2.008 In1.016 0.00233149 0.00016642 -0.00000277 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 0.07358240 0.00002135 -0.00004032 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.12124076 -0.00011772 0.00006696 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.016 0.13649775 0.00062753 -0.00054960 -0.00000034 VJTIP 2 Mu2.0014 In2.008 In1.016 0.17979645 0.00002286 -0.00008141 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19191884 -0.00004762 0.00004532 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24073692 0.00051236 -0.00075879 -0.00000039 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.65375947 0.00009456 0.00010865 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.60484164 -0.00024073 -0.00022552 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.56131075 0.00030078 0.00043672 0.00000013 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.51162479 0.00073439 0.00091493 0.00000067 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.44582999 -0.00014486 -0.00022792 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.39723253 -0.00001373 0.00000090 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.18637960 -0.00023226 -0.00021575 0.00000005 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.11007728 0.00007525 0.00005057 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.04208627 -0.00044725 -0.00012130 0.00000005 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.01006477 0.00011156 0.00001243 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.06118614 0.00002854 0.00008690 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.10884450 -0.00014206 0.00018693 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.017 0.12410149 0.00076021 -0.00056098 -0.00000043 VJTIP 2 Mu2.0014 In2.008 In1.017 0.16740019 -0.00001638 0.00012545 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.017 0.17952258 -0.00000596 0.00002706 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.22834066 0.00038048 -0.00051114 -0.00000019 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17390014 -0.00031147 0.00032693 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22281797 0.00115642 -0.00144191 -0.00000167 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26634886 0.00000148 0.00000888 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15028094 0.00006413 -0.00005305 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19919877 -0.00004735 0.00004565 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24272966 -0.00037892 0.00048122 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29241562 0.00136003 -0.00191300 -0.00000260 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41173788 0.00026532 0.00034609 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36282005 -0.00074398 -0.00088085 0.00000066 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31928916 -0.00002734 -0.00002662 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26960320 -0.00082486 -0.00090639 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20380840 -0.00110435 -0.00115262 0.00000127 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15521095 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In2.009 In1.010 0.12461122 -0.00015727 0.00009700 -0.00000002 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15663272 0.00007515 -0.00005840 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.22788364 0.00006571 -0.00001448 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27554199 0.00007083 -0.00010944 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.010 0.29079898 -0.00025629 0.00037836 -0.00000010 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50020691 0.00026136 0.00037616 0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45128908 -0.00014993 -0.00024028 0.00000004 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40775819 0.00083794 0.00113745 0.00000095 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35807223 -0.00126512 -0.00163677 0.00000207 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29227743 -0.00003447 -0.00002795 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24367998 -0.00005597 -0.00007119 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.03282704 -0.00000849 0.00000069 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.04347527 0.00010764 -0.00003002 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11146628 -0.00050657 0.00035574 -0.00000018 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14348779 0.00011086 -0.00008773 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21473870 -0.00003863 0.00000390 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26239706 -0.00008984 0.00011952 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.011 0.27765405 0.00039410 -0.00052737 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57088637 0.00030223 0.00041752 0.00000013 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52196855 -0.00062762 -0.00081476 0.00000051 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47843766 0.00060437 0.00084315 0.00000051 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42875170 -0.00002664 -0.00003582 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36295690 0.00083409 0.00118155 0.00000099 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31435944 0.00013636 0.00017768 0.00000002 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.10350650 -0.00025418 -0.00016956 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.02720419 0.00029262 0.00005586 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.012 0.04078682 -0.00178161 0.00049990 -0.00000089 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07280832 0.00046221 -0.00022351 -0.00000010 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14405924 0.00005593 -0.00003546 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19171760 0.00009346 -0.00010366 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.20697459 -0.00019459 0.00021994 -0.00000004 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25027329 0.00022782 -0.00029539 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26239568 0.00009345 -0.00012322 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58173510 -0.00051362 -0.00071070 0.00000037 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53281727 -0.00051575 -0.00065561 0.00000034 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48928638 -0.00020539 -0.00027179 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43960042 0.00082117 0.00112028 0.00000092 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37380562 -0.00133469 -0.00182633 0.00000244 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32520816 -0.00046424 -0.00065329 0.00000030 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.11435523 0.00046231 0.00033583 0.00000016 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.03805291 0.00012264 0.00003152 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.02993810 -0.00040440 0.00008364 -0.00000003 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06195960 0.00008266 -0.00002999 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13321052 0.00002454 0.00000751 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18086887 -0.00013875 0.00015434 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.013 0.19612587 0.00065303 -0.00076202 -0.00000050 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23942456 -0.00005553 0.00006390 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.013 0.25154696 0.00014762 -0.00018863 -0.00000003 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61477971 -0.00122402 -0.00168466 0.00000206 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56586189 -0.00048330 -0.00063994 0.00000031 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52233100 0.00157484 0.00223845 0.00000353 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47264504 -0.00023104 -0.00024270 0.00000006 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40685024 0.00062911 0.00092458 0.00000058 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35825278 -0.00018040 -0.00033067 0.00000006 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.14739984 -0.00016038 -0.00015086 0.00000002 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.07109753 -0.00004556 -0.00002723 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 -0.00310652 0.00055829 0.00001317 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02891498 -0.00019291 0.00004700 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10016590 -0.00002012 0.00001267 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.14782426 -0.00015132 0.00014974 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.014 0.16308125 0.00062617 -0.00069806 -0.00000044 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20637995 -0.00028530 0.00034230 -0.00000010 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21850234 0.00019508 -0.00022986 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26732042 -0.00001657 0.00002658 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62803275 0.00119771 0.00166214 0.00000199 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57911492 -0.00035391 -0.00039999 0.00000014 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53558403 -0.00016717 -0.00024678 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48589807 -0.00073869 -0.00097116 0.00000072 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.42010327 0.00024840 0.00034077 0.00000008 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.37150581 0.00017195 0.00028383 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.16065288 -0.00009294 -0.00007987 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.08435056 0.00009334 0.00005363 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.01635955 -0.00079043 -0.00008954 0.00000007 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01566195 0.00024057 -0.00002731 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.08691287 0.00003130 -0.00000743 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13457122 0.00012679 -0.00011580 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.14982821 -0.00049289 0.00050081 -0.00000025 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19312691 0.00018890 -0.00022064 -0.00000004 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20524931 -0.00011696 0.00012310 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25406738 0.00032437 -0.00037960 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.66040049 0.00115560 0.00157450 0.00000182 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.61148266 0.00007589 0.00016917 0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56795177 0.00002686 -0.00001171 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51826581 -0.00064902 -0.00087202 0.00000057 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.45247101 0.00102995 0.00145456 0.00000150 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.40387355 0.00041076 0.00060802 0.00000025 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.19302062 -0.00038622 -0.00040780 0.00000016 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.11671830 0.00016770 0.00012701 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.04872729 -0.00122680 -0.00041095 0.00000050 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01670579 0.00035587 0.00004067 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.016 0.05454512 0.00002180 -0.00000165 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.10220348 0.00016009 -0.00012396 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.016 0.11746047 -0.00055209 0.00046499 -0.00000026 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16075917 0.00023381 -0.00025768 -0.00000006 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17288156 0.00004749 -0.00004357 0.00000000 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22169964 0.00010245 -0.00010227 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.67279675 -0.00002798 -0.00005814 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62387892 -0.00055057 -0.00074039 0.00000041 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.58034803 0.00145394 0.00207429 0.00000302 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.53066207 -0.00059583 -0.00073673 0.00000044 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.46486727 0.00118858 0.00165670 0.00000197 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41626981 0.00018295 0.00022622 0.00000004 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.20541688 -0.00040983 -0.00045500 0.00000019 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.12911456 0.00014283 0.00010850 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.06112355 -0.00077831 -0.00030627 0.00000024 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02910205 0.00019272 0.00003458 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.04214887 0.00001127 -0.00001102 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.08980722 0.00001490 -0.00001314 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.10506421 0.00004023 -0.00003719 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 0.14836291 -0.00002632 0.00003243 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16048530 0.00023041 -0.00021534 -0.00000005 VJTIP 2 Mu2.0016 In2.009 In1.017 0.20930338 0.00002121 -0.00001220 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 0.29568908 -0.00042276 0.00055962 -0.00000024 VJTIM 1 Mu1.0001 In1.009 In1.008 0.28538437 0.00008087 -0.00005866 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 0.23367947 0.00003819 -0.00006839 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.21006027 0.00001058 -0.00002638 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.35195855 -0.00025071 -0.00027088 0.00000007 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22499255 -0.00004113 -0.00002273 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17543322 0.00000538 0.00002724 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13343060 0.00001514 0.00000830 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08481671 -0.00012865 -0.00007377 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09364536 -0.00002728 0.00001038 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14221738 -0.00005033 0.00003682 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14793091 0.00053684 -0.00041919 -0.00000023 VJTIM 1 Mu1.0009 In1.010 In1.009 0.15162627 0.00045112 -0.00037258 -0.00000017 VJTIM 1 Mu1.0001 In1.011 In1.007 0.22053454 -0.00004988 0.00005193 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.19691534 0.00011588 -0.00009165 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.36510348 -0.00021036 -0.00027001 0.00000006 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.23813749 -0.00000546 0.00001675 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.18857815 -0.00003497 -0.00000568 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.14657553 -0.00009329 -0.00005502 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.09796164 0.00021923 0.00015531 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08050043 -0.00023740 0.00012386 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.12907244 0.00084891 -0.00060235 -0.00000051 VJTIM 1 Mu1.0008 In1.011 In1.009 0.13478598 -0.00023376 0.00017782 -0.00000004 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13848133 -0.00022417 0.00016418 -0.00000004 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.44042758 0.00030489 0.00032313 0.00000010 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31346158 -0.00000568 0.00002090 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26390225 -0.00004309 -0.00006949 0.00000000 VJTIM 1 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In1.010 -0.24396521 0.00009119 0.00012835 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06550313 0.00005509 0.00002663 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.01693112 -0.00043485 -0.00004395 0.00000002 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.01121759 0.00130694 0.00008543 0.00000011 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.00752223 0.00050601 0.00002305 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22392092 -0.00015291 0.00019575 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.52425197 -0.00018868 -0.00015373 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.39728598 -0.00001839 -0.00000827 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.34772665 0.00008059 0.00007188 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30572403 -0.00002144 0.00001924 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25711014 0.00007784 0.00005045 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.07864806 -0.00023275 -0.00010718 0.00000002 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.03007605 0.00060611 0.00010868 0.00000007 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0.00009450 0.00009995 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.17948983 -0.00001774 -0.00003974 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00102776 0.00012609 0.00000097 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.04754426 -0.00113145 0.00032679 -0.00000037 VJTIM 1 Mu1.0008 In1.013 In1.009 0.05325779 0.00036230 -0.00011053 -0.00000004 VJTIM 1 Mu1.0009 In1.013 In1.009 0.05695315 -0.00010697 0.00003728 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.009 0.28839629 -0.00008787 0.00007390 -0.00000001 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.52195576 -0.00035363 -0.00030341 0.00000011 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.39498977 -0.00001223 -0.00001973 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.34543044 0.00008610 0.00012420 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.30342781 0.00000611 -0.00000471 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.25481393 0.00012825 0.00018261 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.07635185 -0.00004628 -0.00003779 0.00000000 VJTIM 1 Mu1.0007 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0.12924780 0.00007629 -0.00005592 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 0.20850007 -0.00006997 0.00007376 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.007 0.10596174 -0.00013896 0.00008952 -0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.007 0.23292773 -0.00002076 0.00001906 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 0.28248706 0.00013459 -0.00013968 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.008 0.08234254 -0.00026817 0.00008851 -0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.008 0.20930853 -0.00003915 0.00004592 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.25886786 0.00017673 -0.00017462 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.47967628 0.00062184 0.00063758 0.00000040 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.35271029 0.00009256 0.00010218 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.30315096 -0.00026265 -0.00030882 0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.26114834 -0.00000898 0.00005412 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.21253445 0.00025685 0.00024129 0.00000006 VJTIM 1 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0.00073276 0.00000172 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05141557 0.00055442 0.00016248 0.00000009 VJTIM 1 Mu1.0010 In1.014 In1.010 0.18002758 -0.00042068 0.00047833 -0.00000020 VJTIM 1 Mu1.0011 In1.014 In1.010 0.25927985 0.00161759 -0.00227542 -0.00000368 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.56814531 -0.00006672 -0.00011545 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44117932 0.00018889 0.00023065 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39161999 -0.00036923 -0.00043832 0.00000016 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.34961737 -0.00021694 -0.00017576 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.30100348 0.00021500 0.00016976 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.12254140 -0.00023092 -0.00014940 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.07396939 0.00072798 0.00030453 0.00000022 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.06825586 -0.00218657 -0.00083195 0.00000182 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.06456050 -0.00068382 -0.00024239 0.00000017 VJTIM 1 Mu1.0010 In1.014 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0.21967470 -0.00002310 0.00002472 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.26923403 -0.00007265 0.00005909 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 0.06908950 0.00024936 -0.00006846 -0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.008 0.19605550 0.00009331 -0.00008611 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 0.24561483 -0.00022142 0.00020537 -0.00000005 VJTIM 1 Mu1.0004 In1.015 In1.008 0.28761745 0.00001172 -0.00002860 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.49292932 -0.00075910 -0.00080992 0.00000061 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.36596332 -0.00007549 -0.00006663 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.31640399 0.00017918 0.00020779 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.27440137 -0.00004151 -0.00005526 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22578748 -0.00003599 -0.00003883 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04732541 0.00008508 0.00002029 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 0.00124661 0.00050105 -0.00000398 0.00000000 VJTIM 1 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In1.012 -0.65207781 0.00045590 0.00043532 0.00000020 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.52511182 -0.00003982 -0.00004571 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.47555248 -0.00007257 -0.00006549 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.43354986 0.00033632 0.00032083 0.00000011 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.38493597 -0.00023506 -0.00028288 0.00000007 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.20647390 -0.00004004 -0.00004556 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.15790189 -0.00047796 -0.00038376 0.00000018 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.15218835 -0.00051446 -0.00038249 0.00000020 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.14849300 0.00026924 0.00018645 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.012 0.08295015 0.00027698 -0.00014608 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.012 0.16220242 -0.00024209 0.00020317 -0.00000005 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.66292653 -0.00060124 -0.00058159 0.00000035 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.53596054 0.00006265 0.00008113 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.48640120 -0.00004473 -0.00001971 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.44439858 0.00018795 0.00021733 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.39578470 -0.00031615 -0.00034386 0.00000011 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.21732262 0.00006782 0.00007573 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.16875061 0.00036043 0.00030860 0.00000011 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.16303708 -0.00017422 -0.00010040 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.15934172 0.00047706 0.00042926 0.00000020 VJTIM 1 Mu1.0010 In1.015 In1.013 0.07210143 -0.00016052 0.00006867 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 0.15135370 0.00030636 -0.00020625 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.69597115 0.00048758 0.00046069 0.00000022 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.56900516 -0.00016479 -0.00016534 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.51944582 0.00032396 0.00037140 0.00000012 VJTIM 1 Mu1.0004 In1.015 In1.014 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Mu1.0002 In1.016 In1.008 0.16368775 0.00003738 -0.00002779 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 0.21324709 -0.00015225 0.00013296 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.25524971 -0.00005243 0.00006775 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.52529706 -0.00068647 -0.00072426 0.00000050 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39833106 -0.00003888 -0.00002689 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34877173 0.00013048 0.00018297 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30676911 -0.00006976 -0.00006912 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.25815522 -0.00001584 -0.00002183 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07969315 -0.00012456 -0.00007117 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.03112113 0.00078818 0.00014633 0.00000012 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.02540760 0.00058755 0.00007902 0.00000005 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02171224 0.00014381 0.00001847 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 0.20973090 0.00029895 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In1.011 -0.61376609 -0.00030674 -0.00025606 0.00000008 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48680009 -0.00008072 -0.00008427 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43724076 0.00020835 0.00024119 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39523814 0.00020958 0.00023446 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34662425 -0.00045331 -0.00051630 0.00000023 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16816218 -0.00022861 -0.00019680 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.11959016 0.00036358 0.00022403 0.00000008 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.11387663 0.00144920 0.00090104 0.00000131 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.11018127 0.00079510 0.00050629 0.00000040 VJTIM 1 Mu1.0010 In1.016 In1.011 0.12126187 0.00062926 -0.00045743 -0.00000029 VJTIM 1 Mu1.0011 In1.016 In1.011 0.20051415 -0.00056165 0.00059309 -0.00000033 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.68444555 0.00024795 0.00026014 0.00000006 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55747956 -0.00001214 -0.00001039 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50792022 -0.00001739 -0.00001984 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46591760 0.00008405 0.00006117 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41730372 0.00034084 0.00033527 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.23884164 -0.00000261 0.00001199 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.19026963 0.00007334 0.00006904 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.18455610 -0.00057054 -0.00056310 0.00000032 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.18086074 -0.00076465 -0.00068508 0.00000052 VJTIM 1 Mu1.0010 In1.016 In1.012 0.05058241 0.00018861 -0.00005798 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 0.12983468 -0.00046972 0.00029774 -0.00000014 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.69529427 -0.00011564 -0.00012941 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.56832828 -0.00002139 -0.00002180 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.51876895 -0.00005063 -0.00004430 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.47676632 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In1.016 In1.014 -0.28273498 -0.00030065 -0.00029792 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23416297 0.00006615 0.00009360 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.22844943 -0.00209628 -0.00202291 0.00000424 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22475408 -0.00047701 -0.00051534 0.00000025 VJTIM 1 Mu1.0010 In1.016 In1.014 0.00668907 0.00124145 -0.00005401 -0.00000007 VJTIM 1 Mu1.0011 In1.016 In1.014 0.08594134 -0.00093775 0.00045572 -0.00000043 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.74159192 -0.00044845 -0.00039908 0.00000018 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.61462593 0.00005922 0.00007717 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.56506660 0.00003139 0.00003206 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.52306398 0.00022962 0.00021237 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.47445009 0.00053721 0.00053466 0.00000029 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.29598801 0.00004279 0.00005251 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24741600 0.00073506 0.00078863 0.00000058 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24170247 -0.00045072 -0.00057882 0.00000026 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23800711 -0.00095763 -0.00103754 0.00000099 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.00656396 -0.00045110 -0.00001951 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.015 0.07268831 0.00009630 -0.00005775 -0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.015 0.28839055 0.00043846 -0.00042627 -0.00000019 VJTIM 1 Mu1.0001 In1.017 In1.007 0.04794470 0.00004441 -0.00001785 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17491070 -0.00002736 0.00002070 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22447003 -0.00001704 0.00001641 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.26647265 0.00005671 -0.00007464 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.02432550 -0.00003765 0.00000579 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15129149 -0.00000980 0.00001206 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20085083 -0.00000876 -0.00000075 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24285345 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In1.017 In1.010 -0.61301741 -0.00001769 -0.00007889 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48605142 -0.00001430 0.00000867 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43649209 0.00001313 0.00000559 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39448947 -0.00011879 -0.00015420 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34587558 0.00071939 0.00082134 0.00000059 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16741350 0.00039993 0.00030944 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.11884149 -0.00027274 -0.00016638 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.11312796 -0.00061605 -0.00039428 0.00000024 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.10943260 -0.00066309 -0.00043773 0.00000029 VJTIM 1 Mu1.0010 In1.017 In1.010 0.12201055 -0.00071422 0.00054989 -0.00000039 VJTIM 1 Mu1.0011 In1.017 In1.010 0.20126282 0.00157432 -0.00177189 -0.00000279 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.62616235 -0.00027998 -0.00027172 0.00000008 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49919635 0.00011533 0.00011423 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44963702 -0.00006509 -0.00007398 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40763440 -0.00003112 0.00000528 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35902051 -0.00029298 -0.00030594 0.00000009 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.18055844 -0.00036292 -0.00030317 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13198642 0.00071773 0.00048257 0.00000035 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.12627289 0.00052569 0.00036775 0.00000019 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12257753 0.00018493 0.00019515 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.011 0.10886561 0.00018140 -0.00014435 -0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.011 0.18811789 -0.00083913 0.00101325 -0.00000085 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.69684181 -0.00019162 -0.00013913 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.56987582 0.00006778 0.00003095 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.52031648 -0.00001676 -0.00002310 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 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Mu1.0006 In1.017 In1.013 -0.26208662 -0.00053772 -0.00051098 0.00000027 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21351461 -0.00013460 -0.00007866 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.20780108 0.00082520 0.00065715 0.00000054 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20410572 -0.00019499 -0.00026982 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.013 0.02733743 0.00009852 -0.00001670 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.10658970 -0.00026707 0.00015648 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.74073515 0.00062516 0.00061095 0.00000038 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61376916 -0.00021995 -0.00020148 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56420982 0.00013223 0.00015390 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.52220720 -0.00008207 -0.00014574 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.47359331 0.00001241 0.00011357 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29513124 -0.00010506 -0.00013674 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24655923 -0.00019340 -0.00019475 0.00000004 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24084569 0.00213397 0.00206363 0.00000440 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23715034 0.00040143 0.00041193 0.00000017 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.00570719 0.00112409 0.00004084 0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.014 0.07354508 -0.00070019 0.00022430 -0.00000016 VJTIM 1 Mu1.0012 In1.017 In1.014 0.28924732 -0.00040387 0.00046011 -0.00000019 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.75398818 -0.00068128 -0.00061961 0.00000042 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62702219 0.00024578 0.00020673 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57746286 -0.00012457 -0.00014372 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53546024 -0.00010790 -0.00003962 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48684635 -0.00021265 -0.00015777 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30838427 0.00013148 0.00015416 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25981226 0.00035579 0.00035730 0.00000013 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25409873 -0.00050338 -0.00038743 0.00000020 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.25040337 0.00045732 0.00055364 0.00000025 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.01896022 -0.00074443 -0.00009203 0.00000007 VJTIM 1 Mu1.0011 In1.017 In1.015 0.06029205 0.00036284 -0.00010656 -0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.015 0.27599429 0.00050522 -0.00051910 -0.00000026 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.78635593 -0.00055102 -0.00051330 0.00000028 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65938993 0.00022127 0.00018518 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60983060 -0.00013075 -0.00014253 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.56782798 -0.00020117 -0.00017677 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.51921409 0.00077498 0.00082124 0.00000064 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.34075201 0.00035002 0.00031984 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.29218000 0.00073621 0.00081842 0.00000060 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28646647 -0.00209730 -0.00231401 0.00000485 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.28277111 -0.00169332 -0.00188874 0.00000320 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.05132797 -0.00111855 -0.00036501 0.00000041 VJTIM 1 Mu1.0011 In1.017 In1.016 0.02792431 0.00075225 -0.00011949 -0.00000009 VJTIM 1 Mu1.0012 In1.017 In1.016 0.24362654 0.00056699 -0.00055429 -0.00000031 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29222325 0.00119116 -0.00131294 -0.00000156 VJTIM 1 Mu1.0001 In2.004 In2.003 0.21312852 0.00045674 -0.00044609 -0.00000020 VJTIM 1 Mu1.0001 In2.005 In2.003 0.14195250 -0.00057729 0.00043632 -0.00000025 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26891850 -0.00002488 0.00002770 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.48327738 0.00402944 0.00450380 0.00001815 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35631139 0.00012710 0.00013685 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30675205 0.00002938 0.00007776 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26474943 -0.00001162 -0.00000964 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 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Mu1.0005 In2.006 In2.004 -0.26949636 -0.00009979 -0.00013413 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.09103429 0.00035801 0.00021092 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04246228 -0.00127876 -0.00033422 0.00000043 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.03674874 -0.00037183 -0.00007186 0.00000003 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03305339 -0.00049763 -0.00011140 0.00000006 VJTIM 1 Mu1.0010 In2.006 In2.004 0.19838976 -0.00058493 0.00039834 -0.00000023 VJTIM 1 Mu1.0011 In2.006 In2.004 0.27764203 0.00071226 -0.00068230 -0.00000049 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.60781421 0.00420574 0.00426754 0.00001795 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48084822 0.00013363 0.00011331 0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43128889 -0.00000701 0.00000192 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.38928626 -0.00004507 -0.00007215 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34067238 0.00001482 0.00002458 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16221030 -0.00027371 -0.00021068 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11363829 0.00024688 0.00015748 0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.10792476 -0.00006144 -0.00003551 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.10422940 -0.00010153 -0.00005716 0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.005 0.12721375 -0.00029823 0.00014184 -0.00000004 VJTIM 1 Mu1.0011 In2.006 In2.005 0.20646602 0.00003036 -0.00000748 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.08374771 -0.00017832 0.00010030 -0.00000002 VJTIM 1 Mu1.0002 In2.007 In2.003 0.21071370 0.00009586 -0.00008985 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.26027304 -0.00025451 0.00026734 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.54148218 -0.00070207 -0.00076652 0.00000054 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41451618 -0.00000570 -0.00007897 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36495685 0.00008249 0.00025491 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32295423 -0.00008010 -0.00009505 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27434034 0.00042252 0.00048656 0.00000021 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09587827 -0.00007272 -0.00012924 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.04730625 0.00274769 0.00077297 0.00000212 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.04159272 -0.00013162 -0.00003315 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.03789736 -0.00338316 -0.00069596 0.00000235 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19354578 0.00020745 -0.00015114 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.27279806 -0.00174046 0.00179766 -0.00000313 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.61265819 0.00368034 0.00380784 0.00001401 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.48569220 0.00019574 0.00024320 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.43613286 0.00003189 -0.00005034 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39413024 0.00013959 0.00015596 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34551635 -0.00001046 -0.00003755 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.16705428 0.00019254 0.00003013 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.11848226 -0.00020294 -0.00009694 0.00000002 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.11276873 0.00014597 0.00008396 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.10907338 0.00084871 0.00050940 0.00000043 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12236977 -0.00014608 0.00004626 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20162205 0.00003210 -0.00005870 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.66601901 0.00544553 0.00549309 0.00002991 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53905302 0.00043387 0.00056752 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.48949368 -0.00013321 -0.00029921 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44749106 0.00037593 0.00041387 0.00000016 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39887717 -0.00010782 -0.00012568 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.22041510 0.00003951 0.00000073 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17184308 0.00001399 0.00005768 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.16612955 0.00038648 0.00029779 0.00000012 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16243419 0.00127497 0.00105883 0.00000135 VJTIM 1 Mu1.0010 In2.007 In2.006 0.06900895 0.00017542 -0.00011767 -0.00000002 VJTIM 1 Mu1.0011 In2.007 In2.006 0.14826123 -0.00136511 0.00101512 -0.00000139 VJTIM 1 Mu1.0001 In2.008 In2.003 0.04316002 -0.00061896 0.00015850 -0.00000010 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17012601 -0.00004321 0.00003717 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.21968535 0.00000976 -0.00001939 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26168797 0.00000309 0.00000189 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.58206986 0.00324266 0.00353766 0.00001147 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45510387 0.00007404 0.00010882 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40554454 0.00017223 0.00015642 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.36354192 -0.00000710 0.00000486 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31492803 -0.00005364 -0.00006442 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13646595 0.00028778 0.00017293 0.00000005 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08789394 -0.00031136 -0.00018981 0.00000006 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08218041 -0.00008724 -0.00003332 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.07848505 0.00062785 0.00021797 0.00000014 VJTIM 1 Mu1.0010 In2.008 In2.004 0.15295810 -0.00022558 0.00012437 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.23221037 0.00017614 -0.00013510 -0.00000002 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.65324588 0.00268193 0.00270888 0.00000727 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52627988 0.00007748 0.00004583 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47672055 0.00004767 0.00012208 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43471793 -0.00000543 -0.00001777 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38610404 0.00000469 -0.00000560 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20764197 0.00009412 0.00006224 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.15906995 -0.00035604 -0.00036310 0.00000013 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.15335642 -0.00002119 -0.00001435 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.14966106 -0.00101762 -0.00077912 0.00000079 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08178208 -0.00016463 0.00005458 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.16103436 -0.00001535 0.00002235 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.70660670 0.00045956 0.00052438 0.00000024 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57964070 0.00001581 0.00001592 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.53008137 0.00007858 0.00022645 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48807875 0.00002954 0.00000923 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43946486 0.00003927 0.00005219 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.26100279 0.00013263 0.00009673 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21243077 0.00075581 0.00064627 0.00000049 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.20671724 0.00003685 0.00002890 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20302188 -0.00067541 -0.00060481 0.00000041 VJTIM 1 Mu1.0010 In2.008 In2.006 0.02842126 -0.00003955 0.00000477 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.10767354 0.00000522 0.00000643 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.71145067 -0.00259562 -0.00259510 0.00000674 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58448468 -0.00029866 -0.00036657 0.00000011 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53492534 -0.00004547 0.00014203 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49292272 -0.00015027 -0.00011473 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44430884 -0.00011658 -0.00014413 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26584676 -0.00022885 -0.00018279 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.21727475 0.00118189 0.00109986 0.00000130 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21156122 -0.00021720 -0.00018840 0.00000004 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.20786586 -0.00339355 -0.00303611 0.00001030 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02357729 0.00006027 -0.00000034 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.10282956 0.00033394 -0.00018742 -0.00000006 VJTIM 1 Mu1.0001 In2.009 In2.003 0.02412274 0.00078331 -0.00010541 -0.00000008 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15108873 0.00008658 -0.00006344 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20064807 -0.00028050 0.00023654 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24265069 -0.00001435 0.00001842 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29126458 0.00031529 -0.00031915 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.60110714 -0.00288793 -0.00293528 0.00000848 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47414115 -0.00017877 -0.00019251 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42458182 0.00049229 0.00053439 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38257920 0.00017876 0.00017809 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33396531 -0.00055124 -0.00061929 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15550323 0.00063701 0.00045867 0.00000029 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10693122 -0.00031256 -0.00016901 0.00000005 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10121769 0.00089463 0.00045287 0.00000041 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.09752233 0.00118232 0.00058861 0.00000070 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13392082 0.00008089 -0.00005703 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.21317309 0.00189169 -0.00176713 -0.00000334 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.67228316 -0.00140585 -0.00135962 0.00000191 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54531716 0.00002316 0.00000435 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49575783 -0.00001569 -0.00002396 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45375521 -0.00010985 -0.00007212 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40514132 0.00000420 0.00001034 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22667925 -0.00012119 -0.00012811 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.17810723 0.00006746 0.00006441 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.17239370 -0.00002981 -0.00002563 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.16869834 0.00008325 0.00006698 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06274480 0.00007201 -0.00002352 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14199708 -0.00028337 0.00023211 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.72564398 -0.00237552 -0.00220634 0.00000524 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59867798 0.00017208 0.00018671 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54911865 -0.00033310 -0.00037397 0.00000012 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50711603 -0.00066596 -0.00069689 0.00000046 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45850214 0.00020348 0.00024991 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.28004007 0.00069434 0.00070717 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23146805 0.00018668 0.00016379 0.00000003 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.22575452 -0.00054076 -0.00050070 0.00000027 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22205916 -0.00049292 -0.00045865 0.00000023 VJTIM 1 Mu1.0010 In2.009 In2.006 0.00938398 -0.00067267 0.00003801 -0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.006 0.08863626 0.00201177 -0.00094669 -0.00000190 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.73048795 0.00217847 0.00203405 0.00000443 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60352196 -0.00028943 -0.00025226 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55396262 0.00049424 0.00046630 0.00000023 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51196000 0.00085656 0.00083938 0.00000072 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46334612 -0.00032897 -0.00038943 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28488404 -0.00038283 -0.00038654 0.00000015 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.23631203 -0.00062972 -0.00057426 0.00000036 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.23059850 0.00083550 0.00077367 0.00000065 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.22690314 0.00158126 0.00145311 0.00000230 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00454001 0.00064942 -0.00001648 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.007 0.08379228 -0.00130423 0.00058444 -0.00000076 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29949452 -0.00100657 0.00114093 -0.00000115 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.77107564 -0.00065795 -0.00058970 0.00000039 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64410965 0.00009437 0.00003289 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59455031 0.00008808 0.00013819 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.55254769 -0.00020670 -0.00017178 0.00000004 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50393380 -0.00011116 -0.00011653 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32547173 0.00017529 0.00017371 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27689972 0.00024976 0.00022865 0.00000006 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27118618 0.00002855 0.00003657 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26749083 -0.00049937 -0.00046776 0.00000023 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.03604768 -0.00012428 -0.00002882 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.04320459 0.00048698 -0.00011313 -0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.008 0.25890683 0.00041528 -0.00044538 -0.00000018 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10226299 -0.10549569 0.02582704 -0.00272464 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95348688 0.14622249 -0.02984127 -0.00436346 VJTIM 2 Mu2.0002 In2.001 In1.004 4.33390769 0.18194790 -0.04221494 -0.00768092 VJTIM 2 Mu2.0008 In2.002 In1.005 4.16182238 0.13324893 -0.03223533 -0.00429532 VJTIM 2 Mu2.0010 In2.002 In1.005 4.21043243 -0.11054451 0.02642705 -0.00292137 VJTIM 2 Mu2.0011 In2.002 In1.006 4.20898946 0.11826847 -0.02828778 -0.00334555 VJTIM 2 Mu2.0001 In2.003 In1.009 0.16917305 0.00012425 -0.00012500 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.09384895 0.00007524 -0.00005341 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08070402 0.00005287 -0.00002544 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.01002455 -0.00008224 0.00000541 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24646372 -0.00031429 0.00029773 -0.00000009 VJTIM 2 Mu2.0003 In2.003 In1.012 0.24782512 -0.00003238 0.00002712 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29645800 0.00003223 -0.00002528 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.00082417 -0.00009430 -0.00000056 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23561500 0.00011917 -0.00001092 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 0.23697640 0.00013953 -0.00013004 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28560928 -0.00013620 0.00014335 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.03386879 0.00003645 0.00000369 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20257038 -0.00174642 0.00165214 -0.00000289 VJTIM 2 Mu2.0003 In2.003 In1.014 0.20393178 0.00013311 -0.00012998 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25256467 -0.00012696 0.00012338 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29722906 -0.00032665 0.00034538 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.04712182 -0.00003626 -0.00000660 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.18931735 0.00063191 -0.00061694 -0.00000039 VJTIM 2 Mu2.0003 In2.003 In1.015 0.19067875 -0.00014382 0.00012937 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.015 0.23931163 0.00015752 -0.00014694 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28397602 -0.00002826 0.00002229 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.07948956 0.00007921 0.00004780 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.15694961 -0.00005436 0.00006401 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.15831101 -0.00002868 0.00002085 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 0.20694389 0.00005271 -0.00003281 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25160828 0.00003065 -0.00003368 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.09188582 0.00010912 0.00005983 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14455335 -0.00152985 0.00115833 -0.00000177 VJTIM 2 Mu2.0003 In2.003 In1.017 0.14591475 0.00004632 -0.00003942 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19454763 0.00006014 -0.00006110 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.23921202 -0.00016977 0.00017469 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.28883829 0.00011242 -0.00011551 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 0.12958118 0.00011102 -0.00004030 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.10596198 0.00000822 -0.00003638 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45605684 -0.00057548 -0.00054385 0.00000031 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21961767 0.00174069 0.00171503 0.00000299 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.21825627 -0.00006901 -0.00006623 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16962339 -0.00006354 -0.00005965 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12495899 0.00004626 0.00004121 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07533273 0.00018015 0.00009333 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09942532 -0.00000668 0.00000988 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10875242 0.00006367 -0.00003710 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14800387 0.00022129 -0.00019629 -0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.009 0.15736247 -0.00049352 0.00041403 -0.00000020 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15738422 -0.00053287 0.00045524 -0.00000024 VJTIM 2 Mu2.0012 In2.004 In1.009 0.20600077 0.00020668 -0.00020285 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53138093 0.00011683 0.00021207 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29494177 -0.00147758 -0.00183153 0.00000271 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.29358036 0.00001403 0.00004225 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24494748 -0.00011777 -0.00008212 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20028309 -0.00004149 -0.00004429 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15065682 0.00012282 0.00007026 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02410122 0.00011617 -0.00001545 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.03342832 0.00036659 -0.00007443 -0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.010 0.07267977 -0.00040605 0.00012736 -0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.010 0.08203837 -0.00075889 0.00031775 -0.00000024 VJTIM 2 Mu2.0011 In2.004 In1.010 0.08206012 0.00030116 -0.00013264 -0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.010 0.13067667 0.00308215 -0.00218907 -0.00000675 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.54452587 -0.00071561 -0.00077411 0.00000055 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30808670 0.00361452 0.00417547 0.00001509 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.30672530 -0.00012254 -0.00012368 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25809242 -0.00000302 -0.00005988 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21342802 0.00010255 0.00013961 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16380176 -0.00016720 -0.00012473 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.01095629 0.00014467 -0.00000937 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.02028339 -0.00018411 0.00002321 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05953484 -0.00043924 0.00017133 -0.00000008 VJTIM 2 Mu2.0010 In2.004 In1.011 0.06889343 0.00053452 -0.00017850 -0.00000010 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06891519 0.00009180 -0.00002320 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 0.11753174 -0.00211995 0.00137918 -0.00000292 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.61520533 -0.00010954 -0.00003512 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37876616 0.00140504 0.00142694 0.00000200 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.37740476 -0.00006048 -0.00006115 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32877188 -0.00012085 -0.00009846 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28410749 0.00004217 0.00006658 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23448122 -0.00043211 -0.00040773 0.00000018 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.05972317 0.00008756 0.00003060 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05039607 0.00017384 0.00004491 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01114463 -0.00071615 -0.00004596 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.00178603 0.00020701 0.00000246 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00176427 -0.00015378 -0.00000116 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.04685227 0.00075745 -0.00021054 -0.00000016 VJTIM 2 Mu2.0013 In2.004 In1.012 0.23601856 -0.00024437 0.00034955 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.62605405 0.00029869 0.00033832 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38961488 -0.00099102 -0.00106867 0.00000106 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.38825348 0.00006827 0.00001624 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.33962060 0.00007857 0.00016306 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29495621 -0.00001579 -0.00002041 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24532994 0.00014262 0.00015190 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07057189 -0.00025357 -0.00012987 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06124479 0.00025342 0.00006674 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02199335 0.00083857 0.00011841 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.01263475 -0.00055248 -0.00003772 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01261299 -0.00254629 -0.00018253 0.00000046 VJTIM 2 Mu2.0012 In2.004 In1.013 0.03600355 0.00201754 -0.00043356 -0.00000087 VJTIM 2 Mu2.0013 In2.004 In1.013 0.22516984 -0.00098262 0.00086266 -0.00000085 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.65909867 -0.00153009 -0.00148909 0.00000228 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42265950 0.00702206 0.00794166 0.00005577 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.42129810 -0.00016564 -0.00027465 0.00000005 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37266522 0.00023579 0.00030437 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32800083 0.00020112 0.00027753 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27837456 -0.00061304 -0.00060686 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10361651 -0.00036534 -0.00020214 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09428941 -0.00027662 -0.00016478 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05503797 -0.00077462 -0.00022835 0.00000018 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.04567937 0.00053963 0.00015104 0.00000008 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04565761 -0.00266669 -0.00067080 0.00000179 VJTIM 2 Mu2.0012 In2.004 In1.014 0.00295893 0.00142392 -0.00002451 -0.00000003 VJTIM 2 Mu2.0013 In2.004 In1.014 0.19212522 -0.00045183 0.00019218 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.67235170 0.00062570 0.00065023 0.00000041 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43591254 -0.00254193 -0.00305595 0.00000777 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.43455113 0.00002217 0.00009376 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38591825 -0.00025269 -0.00027357 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.34125386 -0.00013575 -0.00014918 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.29162759 -0.00041882 -0.00041341 0.00000017 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11686955 0.00045830 0.00027021 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.10754244 0.00012150 0.00007436 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06829100 -0.00065952 -0.00027150 0.00000018 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.05893240 0.00063364 0.00023264 0.00000015 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.05891065 0.00266896 0.00088322 0.00000236 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01029410 0.00086190 0.00004968 0.00000004 VJTIM 2 Mu2.0013 In2.004 In1.015 0.17887218 0.00053798 -0.00030273 -0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.70471944 -0.00019086 -0.00007909 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46828028 0.00066134 0.00063545 0.00000042 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.46691887 -0.00009832 -0.00005916 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41828599 -0.00023180 -0.00019179 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.37362160 0.00007608 0.00008025 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.32399533 0.00071360 0.00068983 0.00000049 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14923729 0.00051672 0.00036540 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.13991019 0.00020947 0.00015483 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.10065874 0.00005406 0.00005042 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09130014 -0.00136113 -0.00069457 0.00000095 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09127839 -0.00027153 -0.00022493 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04266184 0.00245028 0.00057505 0.00000141 VJTIM 2 Mu2.0013 In2.004 In1.016 0.14650444 0.00027043 -0.00011037 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.26929160 0.00242946 -0.00337712 -0.00000820 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.71711570 -0.00152948 -0.00137391 0.00000210 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.48067654 0.00685487 0.00771660 0.00005290 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.47931513 -0.00024856 -0.00025764 0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.43068225 0.00006159 -0.00003335 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38601786 0.00021831 0.00032228 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33639159 0.00008472 0.00011428 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.16163355 0.00006308 0.00006986 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15230645 0.00000796 0.00001287 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11305500 -0.00082559 -0.00050281 0.00000042 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10369640 -0.00033030 -0.00027750 0.00000009 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10367465 -0.00080518 -0.00047791 0.00000038 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.05505810 -0.00296530 -0.00089863 0.00000266 VJTIM 2 Mu2.0013 In2.004 In1.017 0.13410818 -0.00020939 0.00019265 -0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.017 0.25689534 0.00127240 -0.00175266 -0.00000223 VJTIM 2 Mu2.0001 In2.005 In1.007 0.05840517 -0.00011337 0.00003552 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29484434 -0.00003672 -0.00014384 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.007 0.29620574 0.00005597 -0.00004804 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.03478597 0.00002420 0.00000326 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.27122514 -0.00005071 0.00016446 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 0.27258654 -0.00004583 0.00003252 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52723285 0.00032182 0.00044700 0.00000014 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29079368 0.00144323 0.00150496 0.00000217 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28943228 -0.00010631 -0.00011221 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24079940 0.00008772 0.00011289 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19613501 0.00005837 0.00003042 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14650874 0.00003690 0.00003366 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02824931 0.00014966 -0.00002507 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03757641 -0.00000283 0.00000057 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07682785 -0.00004456 0.00000489 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 0.08618645 0.00036409 -0.00017703 -0.00000006 VJTIM 2 Mu2.0011 In2.005 In1.009 0.08620821 0.00022023 -0.00010285 -0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.009 0.13482475 -0.00003073 0.00002211 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.60255695 -0.00004495 -0.00004479 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36611778 -0.00131002 -0.00161969 0.00000212 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.36475638 -0.00000196 -0.00001804 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.31612350 0.00016553 0.00017300 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27145910 -0.00002958 -0.00004605 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22183284 -0.00001739 -0.00003009 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.04707479 -0.00003396 -0.00001161 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.03774769 -0.00022530 -0.00005041 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 0.00150375 -0.00031241 0.00000173 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 0.01086235 0.00110495 -0.00007272 -0.00000008 VJTIM 2 Mu2.0011 In2.005 In1.010 0.01088411 -0.00007595 0.00000441 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 0.05950066 -0.00028050 0.00009175 -0.00000003 VJTIM 2 Mu2.0013 In2.005 In1.010 0.24866694 -0.00072533 0.00107129 -0.00000078 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61570188 0.00040932 0.00045354 0.00000019 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.37926271 0.00256968 0.00296270 0.00000761 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37790131 -0.00010632 -0.00013874 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.32926843 -0.00004166 -0.00002153 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28460404 0.00005440 0.00002549 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23497777 0.00005626 0.00007819 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06021972 -0.00010419 -0.00003727 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05089262 0.00012772 0.00003798 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01164118 0.00018366 0.00000921 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.00228258 -0.00057800 -0.00000819 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.00226082 0.00020101 0.00000245 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 0.04635572 0.00018130 -0.00004637 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 0.23552201 0.00041175 -0.00057029 -0.00000023 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68638134 -0.00031703 -0.00023655 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.44994218 0.00083814 0.00096419 0.00000081 VJTIM 2 Mu2.0003 In2.005 In1.012 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2 Mu2.0002 In2.005 In1.013 -0.46079090 -0.00053155 -0.00084440 0.00000045 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45942950 0.00004652 0.00009637 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41079661 0.00010203 0.00009330 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36613222 -0.00007152 -0.00007522 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.31650596 -0.00003875 -0.00006733 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14174791 0.00053304 0.00032180 0.00000017 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.13242081 -0.00047166 -0.00031653 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.09316936 -0.00011379 -0.00002325 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.08381076 0.00081983 0.00039343 0.00000032 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.08378901 0.00002259 0.00001116 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.03517246 -0.00019421 -0.00003819 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.15399382 0.00052232 -0.00043560 -0.00000023 VJTIM 2 Mu2.0014 In2.005 In1.013 0.27678098 0.00005326 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0.12094920 0.00007712 -0.00004410 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.24373636 -0.00095177 0.00133118 -0.00000127 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.74352772 -0.00051037 -0.00041809 0.00000021 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50708855 -0.00220679 -0.00253017 0.00000558 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.50572715 -0.00001413 -0.00004627 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45709427 0.00004368 0.00005440 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41242987 0.00003393 0.00000753 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36280361 0.00002847 0.00006405 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.18804556 -0.00018398 -0.00014790 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.17871846 0.00012122 0.00010441 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.13946701 0.00009735 0.00009414 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.13010841 0.00016748 0.00010906 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13008666 -0.00002584 -0.00002683 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.08147011 -0.00002543 -0.00001103 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.10769617 -0.00010089 0.00007800 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23048333 0.00089283 -0.00122699 -0.00000110 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.77589546 -0.00015132 0.00002149 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53945629 0.00053238 0.00066920 0.00000036 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.53809489 -0.00012660 -0.00014326 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48946201 -0.00003488 -0.00008878 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44479761 -0.00012925 -0.00012962 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39517135 -0.00000721 0.00000353 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22041330 -0.00034324 -0.00031204 0.00000011 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21108620 -0.00005005 -0.00005542 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17183476 0.00011130 0.00014224 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16247616 0.00067513 0.00054872 0.00000037 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16245440 0.00019983 0.00016497 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11383786 -0.00004572 -0.00002663 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.07532843 -0.00037532 0.00023507 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.19811559 0.00199954 -0.00254691 -0.00000509 VJTIM 2 Mu2.0015 In2.005 In1.016 0.28275671 0.00070652 -0.00114583 -0.00000081 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.78829172 0.00079155 0.00077588 0.00000061 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.55185255 0.00551710 0.00619632 0.00003419 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.55049115 -0.00023357 -0.00027176 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50185827 0.00006795 0.00014530 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45719387 0.00005117 0.00002614 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40756761 0.00002639 0.00002497 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23280956 -0.00004812 -0.00006692 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22348246 0.00006691 0.00005883 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18423102 -0.00020916 -0.00021419 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.17487242 -0.00046564 -0.00038614 0.00000018 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17485066 0.00018871 0.00015938 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.12623412 0.00009837 0.00006390 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.017 0.06293217 -0.00012580 0.00007752 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.18571933 0.00095331 -0.00120001 -0.00000114 VJTIM 2 Mu2.0015 In2.005 In1.017 0.27036045 -0.00009529 0.00010610 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.007 0.00504435 -0.00006490 -0.00000193 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24148352 -0.00025549 0.00022809 -0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.007 0.24284492 0.00005256 -0.00004608 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29147780 -0.00024603 0.00025600 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.01857485 -0.00009203 -0.00002675 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21786432 -0.00042828 0.00054399 -0.00000023 VJTIM 2 Mu2.0003 In2.006 In1.008 0.21922572 -0.00015651 0.00010705 -0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26785860 0.00017492 -0.00017577 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.58059367 0.00083320 0.00086735 0.00000072 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34415450 0.00153431 0.00186478 0.00000286 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.34279310 -0.00018642 -0.00018248 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29416022 0.00028001 0.00030643 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24949583 0.00008451 0.00008538 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19986956 -0.00011634 -0.00016485 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02511151 0.00050255 0.00007632 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01578441 0.00005272 0.00000533 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02346703 -0.00111125 0.00015691 -0.00000017 VJTIM 2 Mu2.0010 In2.006 In1.009 0.03282563 0.00061879 -0.00011326 -0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.009 0.03284739 0.00067182 -0.00012502 -0.00000008 VJTIM 2 Mu2.0012 In2.006 In1.009 0.08146393 -0.00003454 0.00001756 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.27063022 -0.00038692 0.00059483 -0.00000023 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.65591777 -0.00081460 -0.00086305 0.00000070 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41947860 -0.00145454 -0.00170216 0.00000248 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41811720 -0.00003718 -0.00005807 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.36948432 0.00039961 0.00038161 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32481992 0.00000794 -0.00001342 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27519366 -0.00001801 0.00000442 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10043561 0.00011614 0.00006488 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09110851 -0.00058505 -0.00028756 0.00000017 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05185706 -0.00060901 -0.00016003 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04249847 0.00131991 0.00032539 0.00000043 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04247671 -0.00038132 -0.00009014 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.010 0.00613984 -0.00084312 0.00003100 -0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.010 0.19530612 -0.00211267 0.00239604 -0.00000506 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.66906270 0.00136814 0.00140321 0.00000192 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43262353 0.00250055 0.00301090 0.00000753 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.43126213 -0.00016946 -0.00020660 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38262925 -0.00003376 0.00001903 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33796486 0.00003853 0.00002858 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28833859 0.00001471 -0.00002564 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11358054 -0.00000062 -0.00001072 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.10425344 0.00040656 0.00022826 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06500200 -0.00013312 -0.00006355 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.05564340 -0.00060754 -0.00020467 0.00000012 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.05562164 0.00059860 0.00017995 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.00700510 0.00057798 0.00002426 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.011 0.18216119 0.00132080 -0.00141748 -0.00000187 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.73974216 0.00035324 0.00027476 0.00000010 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50330300 0.00069856 0.00070029 0.00000049 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.50194159 -0.00014204 -0.00011616 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45330871 0.00030033 0.00029492 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40864432 -0.00014474 -0.00015680 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35901805 0.00016644 0.00019166 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18426001 -0.00005627 -0.00005504 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.17493291 -0.00039509 -0.00030528 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13568146 -0.00026438 -0.00016390 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.12632286 0.00042705 0.00026631 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.12630111 0.00006429 0.00002228 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.07768456 -0.00024306 -0.00010889 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.012 0.11148172 0.00181376 -0.00096381 -0.00000175 VJTIM 2 Mu2.0014 In2.006 In1.012 0.23426888 -0.00020131 0.00006325 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.75059089 -0.00021163 -0.00023902 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51415172 -0.00030180 -0.00020043 0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.51279032 0.00014298 0.00022627 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46415743 0.00017755 0.00009419 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41949304 -0.00000615 -0.00004623 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36986678 -0.00000714 0.00000888 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19510873 0.00046090 0.00041171 0.00000019 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.18578163 -0.00048799 -0.00040675 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14653018 -0.00066163 -0.00048630 0.00000032 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.13717158 0.00084467 0.00060206 0.00000051 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.13714983 0.00037623 0.00027556 0.00000010 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.08853328 -0.00047875 -0.00024425 0.00000012 VJTIM 2 Mu2.0013 In2.006 In1.013 0.10063300 0.00095770 -0.00044958 -0.00000043 VJTIM 2 Mu2.0014 In2.006 In1.013 0.22342016 -0.00035158 0.00031299 -0.00000011 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.78363550 0.00353479 0.00297403 0.00001051 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54719634 0.00476873 0.00501545 0.00002392 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.54583493 0.00007042 0.00016546 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49720205 -0.00013359 -0.00022539 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45253766 0.00004821 0.00005120 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40291139 0.00041651 0.00044326 0.00000018 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22815335 -0.00080411 -0.00075641 0.00000061 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.21882624 0.00028412 0.00014773 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.17957480 -0.00031150 -0.00020452 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17021620 0.00013496 0.00007193 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17019445 0.00093713 0.00079497 0.00000074 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12157790 -0.00005589 -0.00004784 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 0.06758839 -0.00147478 0.00058394 -0.00000086 VJTIM 2 Mu2.0014 In2.006 In1.014 0.19037554 -0.00077957 0.00084367 -0.00000066 VJTIM 2 Mu2.0015 In2.006 In1.014 0.27501666 -0.00088026 0.00082994 -0.00000073 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.79688854 -0.00166642 -0.00144500 0.00000241 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.56044937 -0.00181163 -0.00200346 0.00000363 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.55908797 -0.00020348 -0.00023696 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.51045508 0.00025896 0.00026660 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46579069 -0.00002253 -0.00003170 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41616443 -0.00008449 -0.00010809 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24140638 0.00049536 0.00043631 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23207928 -0.00007061 -0.00002198 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19282783 -0.00040418 -0.00036706 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18346923 0.00019100 0.00012112 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18344748 -0.00041267 -0.00038581 0.00000016 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.13483093 -0.00019334 -0.00013051 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.015 0.05433535 0.00134776 -0.00040773 -0.00000055 VJTIM 2 Mu2.0014 In2.006 In1.015 0.17712251 0.00050523 -0.00056077 -0.00000028 VJTIM 2 Mu2.0015 In2.006 In1.015 0.26176363 0.00041342 -0.00044244 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.82925628 -0.00000918 0.00005125 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.59281711 -0.00015590 -0.00007416 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.59145571 -0.00019499 -0.00019415 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.54282283 -0.00004281 -0.00012375 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49815843 -0.00008570 -0.00007841 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44853217 -0.00025335 -0.00030257 0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27377412 0.00031014 0.00027335 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26444702 0.00000172 -0.00000362 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22519558 -0.00024640 -0.00021105 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.21583698 0.00070347 0.00068220 0.00000048 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21581522 0.00009615 0.00016447 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.16719867 -0.00040371 -0.00033624 0.00000014 VJTIM 2 Mu2.0013 In2.006 In1.016 0.02196761 0.00084941 -0.00006766 -0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.016 0.14475477 0.00097454 -0.00100031 -0.00000097 VJTIM 2 Mu2.0015 In2.006 In1.016 0.22939589 0.00034850 -0.00056648 -0.00000020 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.84165254 0.00311560 0.00265733 0.00000828 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.60521337 0.00405250 0.00432157 0.00001751 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.60385197 -0.00021990 -0.00024969 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55521909 0.00023516 0.00036328 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.51055469 0.00009925 0.00006287 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.46092843 0.00009862 0.00005878 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28617038 -0.00048295 -0.00049838 0.00000024 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27684328 0.00007582 0.00005099 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23759184 0.00007514 0.00002278 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.22823324 -0.00019234 -0.00013267 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22821148 0.00058012 0.00056089 0.00000033 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.17959493 0.00053728 0.00047546 0.00000026 VJTIM 2 Mu2.0013 In2.006 In1.017 0.00957135 -0.00003365 0.00001171 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.13235851 0.00026376 -0.00030024 -0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.017 0.21699963 -0.00039051 0.00033684 -0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00020037 -0.00020273 0.00000016 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23663954 0.00059048 -0.00052690 -0.00000031 VJTIM 2 Mu2.0003 In2.007 In1.007 0.23800094 0.00011184 -0.00010012 -0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28663383 -0.00038088 0.00039519 -0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.02341883 0.00003860 -0.00000381 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21302034 0.00078323 -0.00081286 -0.00000064 VJTIM 2 Mu2.0003 In2.007 In1.008 0.21438174 -0.00005945 0.00008180 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26301463 0.00009754 -0.00010736 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.58543765 0.00083868 0.00077021 0.00000065 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34899848 -0.00316055 -0.00351491 0.00001111 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.34763708 0.00008550 0.00006940 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.29900419 0.00044051 0.00051924 0.00000023 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25433980 -0.00020270 -0.00028282 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20471354 0.00058004 0.00063291 0.00000037 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.02995549 -0.00002061 -0.00000793 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02062839 -0.00013068 -0.00001744 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01862306 0.00072551 -0.00008257 -0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02798166 0.00058240 -0.00009177 -0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02800341 -0.00028362 0.00004919 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.009 0.07661996 0.00005561 -0.00003372 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.26578624 -0.00141431 0.00151623 -0.00000214 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.66076174 0.00007810 -0.00000202 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42432257 0.00243391 0.00283636 0.00000690 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.42296117 -0.00025810 -0.00031862 0.00000008 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37432829 0.00065374 0.00071545 0.00000047 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.32966390 0.00005009 0.00011241 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28003763 -0.00007224 -0.00012582 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10527959 -0.00004953 -0.00001128 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.09595248 -0.00022192 -0.00013396 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.05670104 -0.00166467 -0.00053935 0.00000090 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.04734244 0.00376873 0.00098825 0.00000372 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.04732068 0.00027422 0.00006232 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.010 0.00129586 0.00261248 -0.00002026 -0.00000005 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19046215 -0.00090083 0.00104646 -0.00000094 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.67390668 0.00052119 0.00052924 0.00000028 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43746751 -0.00305208 -0.00359071 0.00001096 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43610611 0.00007349 0.00010822 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.38747322 -0.00011796 -0.00011218 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34280883 -0.00033947 -0.00045518 0.00000015 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29318257 0.00036746 0.00049123 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.11842452 -0.00004271 -0.00003891 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.10909742 0.00012568 0.00010006 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.06984597 0.00112399 0.00044710 0.00000050 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.06048737 -0.00213761 -0.00071835 0.00000154 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06046562 0.00014499 0.00005529 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.01184907 -0.00191931 -0.00013495 0.00000026 VJTIM 2 Mu2.0013 In2.007 In1.011 0.17731721 0.00088303 -0.00091752 -0.00000081 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.74458614 -0.00017307 -0.00022936 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50814697 -0.00010426 -0.00007553 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50678557 -0.00007167 -0.00010251 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.45815269 0.00036779 0.00042054 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41348830 0.00009306 0.00006071 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36386203 -0.00040125 -0.00041844 0.00000017 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.18910398 0.00030301 0.00025769 0.00000008 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.17977688 -0.00095075 -0.00075691 0.00000072 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14052544 -0.00075736 -0.00054869 0.00000042 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.13116684 0.00151191 0.00101493 0.00000153 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13114508 -0.00032229 -0.00020031 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.08252854 0.00052130 0.00025245 0.00000013 VJTIM 2 Mu2.0013 In2.007 In1.012 0.10663775 0.00243359 -0.00141476 -0.00000344 VJTIM 2 Mu2.0014 In2.007 In1.012 0.22942490 -0.00083995 0.00108608 -0.00000091 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.75543486 -0.00085618 -0.00076848 0.00000066 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.51899569 -0.00088494 -0.00093662 0.00000083 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51763429 -0.00005935 -0.00003837 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.46900141 0.00054260 0.00058955 0.00000032 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42433702 -0.00012454 -0.00009577 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37471075 -0.00028724 -0.00035170 0.00000010 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.19995270 0.00083646 0.00073618 0.00000062 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19062560 -0.00227684 -0.00189763 0.00000432 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15137416 -0.00047708 -0.00034421 0.00000016 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.14201556 0.00269687 0.00191354 0.00000516 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14199380 -0.00229747 -0.00165897 0.00000381 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.09337726 0.00174610 0.00091872 0.00000160 VJTIM 2 Mu2.0013 In2.007 In1.013 0.09578903 0.00153812 -0.00078205 -0.00000120 VJTIM 2 Mu2.0014 In2.007 In1.013 0.21857618 -0.00021934 0.00017892 -0.00000004 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.78847948 -0.00003132 0.00012235 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55204031 -0.00483284 -0.00532095 0.00002572 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.55067891 0.00028701 0.00035491 0.00000010 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50204603 0.00039874 0.00041356 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45738164 -0.00033591 -0.00042631 0.00000014 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40775537 -0.00058498 -0.00053322 0.00000031 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23299732 0.00132705 0.00126401 0.00000168 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22367022 -0.00255449 -0.00236582 0.00000604 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18441878 -0.00100221 -0.00089031 0.00000089 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.17506018 0.00221021 0.00180082 0.00000398 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.17503842 -0.00270144 -0.00221044 0.00000597 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.12642188 0.00138284 0.00089527 0.00000124 VJTIM 2 Mu2.0013 In2.007 In1.014 0.06274441 -0.00036544 0.00016391 -0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.014 0.18553156 0.00104896 -0.00119301 -0.00000125 VJTIM 2 Mu2.0015 In2.007 In1.014 0.27017269 0.00069734 -0.00046653 -0.00000033 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.80173251 0.00027675 0.00010577 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56529334 0.00232702 0.00265817 0.00000619 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.56393194 -0.00027211 -0.00027245 0.00000007 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51529906 0.00004848 0.00006704 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47063467 0.00061632 0.00064064 0.00000039 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42100840 0.00006674 0.00013787 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24625035 -0.00069769 -0.00066213 0.00000046 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.23692325 0.00107129 0.00101001 0.00000108 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19767181 -0.00035078 -0.00031310 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.18831321 0.00113143 0.00100737 0.00000114 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.18829145 0.00230579 0.00201599 0.00000465 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.13967491 0.00077854 0.00054108 0.00000042 VJTIM 2 Mu2.0013 In2.007 In1.015 0.04949138 0.00056302 -0.00018462 -0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.015 0.17227853 -0.00094582 0.00103188 -0.00000098 VJTIM 2 Mu2.0015 In2.007 In1.015 0.25691965 -0.00036534 0.00027602 -0.00000010 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.83410025 0.00070517 0.00045567 0.00000032 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59766108 0.00068912 0.00070637 0.00000049 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.59629968 -0.00029904 -0.00026769 0.00000008 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54766680 -0.00016377 -0.00020558 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50300241 -0.00073129 -0.00074933 0.00000055 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45337614 0.00094403 0.00101039 0.00000095 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27861810 -0.00044754 -0.00042652 0.00000019 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.26929099 0.00035527 0.00032611 0.00000012 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.23003955 -0.00092683 -0.00087450 0.00000081 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22068095 0.00128556 0.00108397 0.00000139 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22065919 0.00023551 0.00007625 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17204265 0.00247794 0.00197172 0.00000489 VJTIM 2 Mu2.0013 In2.007 In1.016 0.01712364 0.00117522 -0.00011472 -0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.016 0.13991079 -0.00188442 0.00181244 -0.00000342 VJTIM 2 Mu2.0015 In2.007 In1.016 0.22455191 -0.00065463 0.00084553 -0.00000055 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.84649651 0.00072901 0.00063742 0.00000046 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.61005734 -0.00409876 -0.00446199 0.00001829 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.60869594 0.00004627 0.00004535 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.56006306 0.00029856 0.00038162 0.00000011 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51539867 -0.00111396 -0.00116555 0.00000130 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46577240 0.00018436 0.00032389 0.00000006 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29101436 -0.00001280 -0.00001734 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28168725 0.00001559 0.00007277 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24243581 0.00073158 0.00072663 0.00000053 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23307721 -0.00248127 -0.00243419 0.00000604 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23305545 -0.00038756 -0.00041597 0.00000016 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.18443891 -0.00297672 -0.00248143 0.00000739 VJTIM 2 Mu2.0013 In2.007 In1.017 0.00472738 0.00104368 -0.00002815 -0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.017 0.12751453 -0.00085516 0.00080220 -0.00000069 VJTIM 2 Mu2.0015 In2.007 In1.017 0.21215565 0.00011298 -0.00014038 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29597410 0.00068216 -0.00076554 -0.00000052 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.04038731 -0.00006749 0.00000031 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19605185 -0.00005820 0.00004121 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.19741326 0.00008185 -0.00006396 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24604614 -0.00020081 0.00019679 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29071053 -0.00003665 0.00002941 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.06400652 -0.00002422 -0.00003883 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17243265 -0.00010811 0.00011819 -0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.008 0.17379405 -0.00005221 0.00004020 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22242694 0.00010798 -0.00010586 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26709133 0.00000709 -0.00000424 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.62602533 0.00053769 0.00053539 0.00000029 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38958617 0.00038936 0.00051724 0.00000020 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.38822476 -0.00008161 -0.00008889 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33959188 0.00029474 0.00032988 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29492749 0.00005855 0.00006613 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24530122 -0.00012233 -0.00021042 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07054318 0.00018633 0.00006325 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06121608 -0.00000622 -0.00000624 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02196463 -0.00033499 -0.00004130 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01260603 0.00077419 0.00005444 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01258428 0.00055041 0.00004071 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.009 0.03603227 -0.00036913 0.00007818 -0.00000003 VJTIM 2 Mu2.0013 In2.008 In1.009 0.22519855 -0.00075767 0.00082691 -0.00000063 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.70134943 -0.00032454 -0.00036290 0.00000012 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46491026 -0.00041251 -0.00047902 0.00000020 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.46354886 -0.00009303 -0.00011117 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41491598 0.00041909 0.00038437 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.37025159 0.00005707 0.00003674 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.32062532 -0.00006182 -0.00002072 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14586727 -0.00000884 0.00001038 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.13654017 -0.00012981 -0.00007647 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09728873 -0.00038070 -0.00017909 0.00000007 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.08793013 0.00049176 0.00020847 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.08790837 0.00005371 0.00006540 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.03929183 -0.00425109 -0.00094356 0.00000401 VJTIM 2 Mu2.0013 In2.008 In1.010 0.14987446 -0.00110317 0.00100586 -0.00000111 VJTIM 2 Mu2.0014 In2.008 In1.010 0.27266161 0.00012560 -0.00017452 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.71449436 0.00059442 0.00062617 0.00000037 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47805520 0.00067693 0.00080894 0.00000055 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.47669379 -0.00007967 -0.00006788 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42806091 -0.00009334 -0.00004333 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38339652 -0.00006862 -0.00003769 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33377025 -0.00007142 -0.00020263 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.15901221 0.00004720 0.00002362 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.14968511 -0.00001712 -0.00000969 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11043366 0.00001841 0.00000559 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.10107506 -0.00003667 -0.00003098 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10105331 -0.00007842 -0.00009758 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.05243676 0.00294028 0.00086575 0.00000255 VJTIM 2 Mu2.0013 In2.008 In1.011 0.13672952 0.00079305 -0.00063642 -0.00000050 VJTIM 2 Mu2.0014 In2.008 In1.011 0.25951668 0.00002736 0.00001486 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.78517383 -0.00001057 -0.00001872 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54873466 0.00018310 0.00018153 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.54737326 -0.00007509 -0.00005076 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49874038 0.00023143 0.00022852 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45407599 -0.00013657 -0.00012652 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40444972 0.00016655 0.00014182 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.22969167 -0.00006099 -0.00004276 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22036457 -0.00001566 0.00000461 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18111313 -0.00010023 -0.00005738 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17175453 -0.00015877 -0.00020448 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17173277 0.00030848 0.00021498 0.00000007 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.12311623 -0.00113814 -0.00072135 0.00000082 VJTIM 2 Mu2.0013 In2.008 In1.012 0.06605006 0.00150149 -0.00053353 -0.00000080 VJTIM 2 Mu2.0014 In2.008 In1.012 0.18883722 -0.00018546 0.00013200 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.27347834 0.00010747 -0.00016621 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.79602255 -0.00017802 -0.00019356 0.00000003 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55958338 -0.00010929 -0.00007591 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.55822198 0.00003077 0.00006492 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50958910 0.00030075 0.00025437 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46492471 -0.00004185 -0.00006701 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41529844 0.00000750 0.00001625 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24054039 0.00013358 0.00009573 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23121329 0.00008519 0.00008909 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19196185 -0.00015564 -0.00011968 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18260325 0.00058163 0.00048836 0.00000028 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18258149 0.00255556 0.00219508 0.00000561 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.13396495 -0.00318670 -0.00216641 0.00000690 VJTIM 2 Mu2.0013 In2.008 In1.013 0.05520134 0.00076068 -0.00023048 -0.00000018 VJTIM 2 Mu2.0014 In2.008 In1.013 0.17798849 -0.00023128 0.00018651 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.26262962 0.00017820 -0.00024726 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.82906717 0.00154215 0.00133062 0.00000205 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.59262800 0.00136169 0.00137885 0.00000188 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.59126660 0.00006869 0.00012630 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54263372 0.00015319 0.00010301 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49796932 -0.00003283 0.00002210 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44834306 0.00000340 -0.00012088 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27358501 -0.00025206 -0.00024194 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26425791 0.00018298 0.00020082 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22500647 0.00003095 0.00005062 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.21564787 -0.00058932 -0.00058133 0.00000034 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21562611 0.00234381 0.00204183 0.00000479 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.16700956 -0.00254618 -0.00195811 0.00000499 VJTIM 2 Mu2.0013 In2.008 In1.014 0.02215672 -0.00064184 0.00008501 -0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.014 0.14494388 -0.00017826 0.00015787 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.014 0.22958500 -0.00024569 0.00021081 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.84232020 -0.00078535 -0.00069759 0.00000055 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60588103 -0.00054614 -0.00057690 0.00000032 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.60451963 -0.00016596 -0.00014745 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55588675 0.00010346 0.00009962 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.51122236 -0.00000082 -0.00002271 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.46159609 0.00063014 0.00060852 0.00000038 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28683804 0.00014056 0.00012269 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27751094 -0.00020257 -0.00016692 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23825950 0.00032193 0.00035050 0.00000011 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.22890090 -0.00114720 -0.00121999 0.00000140 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.22887914 -0.00257712 -0.00258533 0.00000666 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18026260 -0.00089582 -0.00074028 0.00000066 VJTIM 2 Mu2.0013 In2.008 In1.015 0.00890369 0.00070798 -0.00003629 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 0.13169084 0.00009643 -0.00009228 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.21633197 0.00011658 -0.00011111 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.87468794 0.00001519 0.00003662 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63824877 -0.00005259 -0.00000724 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.63688737 -0.00025851 -0.00021082 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58825449 0.00000172 -0.00006565 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.54359010 -0.00004621 -0.00003024 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.49396383 -0.00083140 -0.00079252 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31920578 0.00019540 0.00020331 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30987868 -0.00047344 -0.00042982 0.00000020 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.27062724 -0.00056710 -0.00064145 0.00000036 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26126864 0.00114418 0.00132783 0.00000152 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26124688 0.00135128 0.00149517 0.00000202 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21263034 -0.00314740 -0.00277313 0.00000873 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.02346405 0.00069130 0.00007325 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.016 0.09932310 0.00024529 -0.00019128 -0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.016 0.18396422 0.00010686 -0.00015506 -0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.016 0.26778267 0.00079927 -0.00076979 -0.00000062 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.88708420 0.00143641 0.00124633 0.00000179 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.65064503 0.00117526 0.00121901 0.00000143 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.64928363 -0.00009900 -0.00010970 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.60065075 0.00012512 0.00023255 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55598636 -0.00014100 -0.00007298 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50636009 -0.00051695 -0.00064872 0.00000034 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.33160204 -0.00015093 -0.00011373 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32227494 0.00003219 -0.00000354 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28302350 -0.00062808 -0.00067205 0.00000042 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27366490 0.00134521 0.00139502 0.00000188 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27364314 0.00068263 0.00079451 0.00000054 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22502660 0.00397061 0.00360000 0.00001429 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.03586031 0.00033703 0.00004751 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 0.08692684 0.00006601 -0.00005341 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.17156796 -0.00009984 0.00006837 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.25538641 0.00034369 -0.00034208 -0.00000012 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.05942459 0.00001990 -0.00000184 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17701457 -0.00050320 0.00045702 -0.00000023 VJTIM 2 Mu2.0003 In2.009 In1.007 0.17837598 0.00010517 -0.00008889 -0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22700886 -0.00040543 0.00038074 -0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27167325 -0.00012293 0.00010585 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.08304379 0.00009920 0.00006190 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15339537 -0.00060246 0.00037316 -0.00000022 VJTIM 2 Mu2.0003 In2.009 In1.008 0.15475678 0.00001818 0.00001100 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20338966 0.00004061 -0.00003985 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24805405 -0.00016626 0.00016889 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29768032 0.00043128 -0.00044210 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.64506261 -0.00036154 -0.00036076 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40862345 0.00176990 0.00190274 0.00000337 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.40726204 -0.00003365 -0.00004998 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35862916 0.00060483 0.00071228 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31396477 0.00016073 0.00018916 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26433850 -0.00057052 -0.00061241 0.00000035 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.08958046 -0.00083986 -0.00039531 0.00000033 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08025335 -0.00045378 -0.00019944 0.00000009 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04100191 -0.00044427 -0.00009524 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03164331 0.00057448 0.00009886 0.00000006 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03162156 -0.00091959 -0.00015925 0.00000015 VJTIM 2 Mu2.0012 In2.009 In1.009 0.01699499 -0.00035778 0.00003154 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.20616127 -0.00203949 0.00195609 -0.00000399 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.72038671 0.00036972 0.00033119 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48394754 -0.00122786 -0.00122269 0.00000150 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.48258614 -0.00017987 -0.00018482 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43395326 0.00055672 0.00068382 0.00000038 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.38928887 0.00007856 0.00002695 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.33966260 0.00033868 0.00035335 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16490455 0.00070374 0.00050286 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.15557745 -0.00005715 -0.00000900 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11632601 0.00011170 0.00006112 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.10696741 0.00030580 0.00015985 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.10694565 0.00048521 0.00025043 0.00000012 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.05832911 0.00046122 0.00014851 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.010 0.13083718 0.00033018 -0.00025383 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25362433 0.00027972 -0.00032930 -0.00000009 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.73353164 -0.00134426 -0.00117238 0.00000158 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49709248 0.00010622 0.00008388 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.49573107 0.00009895 0.00012948 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44709819 0.00012369 0.00011578 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40243380 0.00005797 0.00009561 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35280753 -0.00081906 -0.00090885 0.00000074 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.17804949 0.00004872 0.00005515 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.16872239 -0.00062560 -0.00044227 0.00000028 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.12947094 -0.00018707 -0.00011022 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.12011234 0.00039819 0.00024712 0.00000010 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12009059 -0.00116545 -0.00068329 0.00000080 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.07147404 -0.00069368 -0.00026108 0.00000018 VJTIM 2 Mu2.0013 In2.009 In1.011 0.11769224 0.00056625 -0.00034276 -0.00000019 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24047940 -0.00016716 0.00015652 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.80421111 -0.00089068 -0.00064833 0.00000058 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56777194 -0.00108322 -0.00106681 0.00000116 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.56641054 0.00003611 -0.00003986 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51777766 0.00041674 0.00045753 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47311326 -0.00022927 -0.00021731 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42348700 -0.00011175 -0.00011422 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.24872895 0.00063960 0.00059479 0.00000038 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.23940185 -0.00015398 -0.00009714 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20015041 -0.00001484 -0.00001847 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.19079181 0.00051817 0.00043390 0.00000022 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19077005 -0.00009360 -0.00007092 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.14215351 -0.00002666 -0.00001208 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.04701278 0.00232170 -0.00060386 -0.00000140 VJTIM 2 Mu2.0014 In2.009 In1.012 0.16979994 -0.00011192 0.00008723 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.25444106 0.00005602 -0.00002451 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.81505983 0.00088519 0.00065629 0.00000058 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57862066 0.00172226 0.00174642 0.00000301 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.57725926 -0.00036470 -0.00039595 0.00000014 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52862638 0.00017694 0.00022942 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48396199 0.00003235 -0.00003570 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43433572 0.00053938 0.00059694 0.00000032 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.25957767 -0.00105335 -0.00105622 0.00000111 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25025057 0.00027528 0.00022365 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21099913 -0.00017624 -0.00015384 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.20164053 -0.00011643 -0.00012224 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20161877 0.00050593 0.00042213 0.00000021 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.15300223 0.00053933 0.00039614 0.00000021 VJTIM 2 Mu2.0013 In2.009 In1.013 0.03616406 0.00070837 -0.00013059 -0.00000009 VJTIM 2 Mu2.0014 In2.009 In1.013 0.15895121 -0.00042818 0.00035603 -0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.013 0.24359234 -0.00023917 0.00020271 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.84810445 -0.00096927 -0.00077089 0.00000075 VJTIM 2 Mu2.0002 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Se2.015 In2.005 In1.017 0.29178657 -0.00022309 0.00031479 -0.00000007 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.013 0.29909286 -0.00031436 0.00042479 -0.00000013 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26604824 0.00087129 -0.00108848 -0.00000095 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29644279 0.00067008 -0.00087341 -0.00000059 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25279521 -0.00014721 0.00017854 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28318975 0.00004740 -0.00006599 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22042747 0.00022549 -0.00025609 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25082201 0.00006238 -0.00006270 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.20803121 0.00089055 -0.00100182 -0.00000089 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.23842575 0.00051874 -0.00062449 -0.00000032 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.28807596 0.00011558 -0.00026975 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29424888 0.00075051 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Se2.015 In2.008 In1.012 0.29490446 -0.00005900 0.00006516 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25366119 -0.00001145 0.00001991 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28405574 -0.00016119 0.00021963 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22061658 0.00012186 -0.00016899 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25101112 0.00021234 -0.00028519 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.20736354 0.00004371 -0.00004778 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.23775809 -0.00011651 0.00012638 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.28740830 -0.00000211 0.00000571 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.17499580 0.00001675 -0.00000851 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.20539035 0.00010769 -0.00011465 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.25504056 -0.00004490 0.00005380 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.28235424 0.00005213 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Se2.016 In2.009 In1.014 0.28162405 -0.00128507 0.00163439 -0.00000210 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.18832626 -0.00011523 0.00011410 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.21872081 0.00044575 -0.00051804 -0.00000023 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.26837102 0.00063290 -0.00080371 -0.00000051 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.015 0.29568470 -0.00006841 0.00008104 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.15595852 0.00012388 -0.00011478 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.18635307 0.00043070 -0.00045082 -0.00000019 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.23600328 0.00028785 -0.00035811 -0.00000010 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.26331696 -0.00012741 0.00013509 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.28877698 -0.00029270 0.00035824 -0.00000010 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.29762864 0.00020999 -0.00027444 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.14356226 0.00102310 -0.00088532 -0.00000091 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.17395681 0.00010527 -0.00010259 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.22360702 -0.00084838 0.00097226 -0.00000082 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.25092070 0.00049489 -0.00063688 -0.00000032 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.27638072 -0.00107617 0.00134369 -0.00000145 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.28523238 -0.00145902 0.00187145 -0.00000273 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.29142924 0.00062126 -0.00071913 -0.00000045 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29351997 -0.00000365 0.00002282 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26047535 -0.00003805 0.00005196 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.28661339 0.00008941 -0.00011945 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.014 0.29771891 -0.00025737 0.00033992 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.24722232 -0.00004567 0.00004566 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27336035 -0.00000957 0.00002201 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28446588 0.00025943 -0.00032905 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.21485458 -0.00003057 0.00001701 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24099261 0.00002224 -0.00005029 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25209814 0.00019834 -0.00025042 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27350235 0.00010953 -0.00012977 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28315188 -0.00016012 0.00017241 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20245832 -0.00006910 0.00006156 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.22859635 0.00008480 -0.00011886 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.23970188 -0.00004559 0.00002749 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26110609 0.00013612 -0.00017651 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27075562 0.00007025 -0.00010401 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29759837 -0.00007222 0.00007973 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23319268 0.00031641 -0.00039800 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.25933071 -0.00014695 0.00017684 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27043624 0.00016560 -0.00016997 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29184045 -0.00017840 0.00023357 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22234396 -0.00005489 0.00006603 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24848199 -0.00011105 0.00017850 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.25958752 0.00055167 -0.00069127 -0.00000038 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28099173 -0.00019080 0.00026681 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29064126 0.00014993 -0.00017655 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.18929934 0.00001291 -0.00001919 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21543737 0.00000960 -0.00000935 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22654290 0.00010790 -0.00012100 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24794711 0.00005459 -0.00005977 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25759664 -0.00007659 0.00010488 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28443939 0.00005541 -0.00008355 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.17604631 0.00010980 -0.00010799 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20218434 -0.00003155 0.00002733 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21328987 -0.00004934 0.00005130 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23469408 -0.00015606 0.00018538 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24434361 0.00008541 -0.00010286 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27118636 0.00005992 -0.00008007 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.28694790 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Mu2.0001 Se1.028 In2.007 In1.012 0.24328519 0.00037488 -0.00042046 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.27012794 0.00006808 -0.00009454 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.28588948 -0.00034959 0.00045207 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.29694573 0.00035237 -0.00050181 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16413916 0.00041921 -0.00041440 -0.00000017 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19027720 0.00012293 -0.00010216 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20138272 0.00019643 -0.00021140 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22278694 -0.00047043 0.00055349 -0.00000026 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23243646 0.00016288 -0.00019100 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25927922 0.00017549 -0.00022487 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27504076 -0.00036377 0.00051400 -0.00000019 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28609701 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Mu2.0001 Se1.035 In2.008 In1.017 0.20825581 -0.00016592 0.00019757 -0.00000003 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.21458131 -0.00002634 0.00002198 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.22976677 -0.00010418 0.00011106 -0.00000001 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.24220772 -0.00006764 0.00004936 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.24700525 0.00021854 -0.00025762 -0.00000006 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.27081276 0.00044591 -0.00055012 -0.00000025 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.28310066 0.00006700 -0.00009072 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27451141 0.00014128 -0.00018216 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.19918731 -0.00006164 0.00005465 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22532535 -0.00012966 0.00014762 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23643087 0.00053483 -0.00062728 -0.00000034 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25783509 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Mu2.0001 Se1.030 In2.009 In1.015 0.16911814 -0.00028796 0.00028431 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18017439 -0.00094101 0.00094641 -0.00000089 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20168845 0.00003776 -0.00006474 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21639040 0.00018068 -0.00020905 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22567163 -0.00126018 0.00144718 -0.00000182 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23398253 -0.00039606 0.00046486 -0.00000018 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24030803 -0.00045328 0.00048385 -0.00000022 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25549350 -0.00068615 0.00080400 -0.00000055 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26793444 0.00050862 -0.00065904 -0.00000034 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27273197 0.00019845 -0.00028389 -0.00000006 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29653948 -0.00069619 0.00089766 -0.00000062 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02584880 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Mu2.0001 Se1.035 In2.009 In1.016 0.20161479 -0.00011410 0.00015342 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20794029 -0.00030059 0.00027094 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22312575 -0.00037566 0.00044016 -0.00000017 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23556670 0.00034481 -0.00039411 -0.00000014 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24036423 0.00016943 -0.00021570 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26417174 -0.00077028 0.00095478 -0.00000074 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27645965 0.00062469 -0.00080434 -0.00000050 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01345254 -0.00010834 0.00000897 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.26943426 -0.00005355 0.00007108 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03959058 0.00007801 -0.00002202 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.29557229 0.00028802 -0.00037684 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05069610 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Mu2.0001 Se1.038 In2.009 In1.017 0.22317044 -0.00029310 0.00033264 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22796797 -0.00020556 0.00022262 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25177548 0.00005187 -0.00003951 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26406339 0.00020844 -0.00026121 -0.00000005 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29037491 -0.00005283 0.00005372 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25065016 -0.00019956 0.00028122 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28104471 -0.00018062 0.00025290 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.23980144 0.00012294 -0.00013277 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27019598 -0.00004187 0.00006742 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.22895272 -0.00026399 0.00031730 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.25934726 -0.00036434 0.00046407 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29058122 -0.00023208 0.00030320 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27743628 0.00008276 -0.00011906 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20675682 0.00021051 -0.00023865 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23715137 0.00009233 -0.00010687 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28680158 0.00020435 -0.00027976 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19590810 0.00012954 -0.00014472 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22630265 -0.00023998 0.00028544 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27595286 -0.00023982 0.00029635 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16286348 0.00034010 -0.00032133 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19325803 -0.00011593 0.00013071 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24290824 -0.00044433 0.00053703 -0.00000024 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27022192 0.00021401 -0.00028116 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29568194 -0.00028117 0.00035419 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27732818 0.00021406 -0.00027824 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26418325 -0.00022088 0.00028613 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29457780 -0.00006336 0.00010052 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19350379 -0.00018426 0.00019751 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22389833 -0.00013355 0.00016399 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27354854 -0.00020204 0.00027039 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18265507 0.00019871 -0.00020336 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21304961 0.00035863 -0.00041241 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26269982 0.00025757 -0.00032068 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29001351 0.00013799 -0.00018972 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.14961045 -0.00023713 0.00021040 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18000499 0.00022763 -0.00024109 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.22965521 0.00048987 -0.00057503 -0.00000028 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25696889 -0.00016919 0.00021147 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28242891 0.00019416 -0.00023821 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29128056 0.00061212 -0.00078946 -0.00000048 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29747743 0.00004480 -0.00007494 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13635741 -0.00003546 0.00003352 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16675196 -0.00030062 0.00029538 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21640217 -0.00040673 0.00046997 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24371585 -0.00004154 0.00005670 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.26917587 0.00002541 -0.00003318 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.27802753 -0.00024424 0.00031093 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28422440 -0.00014084 0.00018711 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24496044 0.00015612 -0.00019449 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27535499 -0.00008113 0.00009248 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23181551 -0.00014822 0.00019053 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26221006 -0.00006336 0.00009574 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16113605 -0.00014506 0.00013701 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19153059 -0.00014049 0.00015698 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24118080 -0.00015967 0.00020265 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26849449 0.00015690 -0.00020745 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29395451 0.00018112 -0.00024041 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15028732 0.00020255 -0.00018034 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18068187 0.00035349 -0.00036250 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23033208 0.00016009 -0.00019195 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25764576 0.00007998 -0.00010523 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28310578 -0.00031444 0.00040396 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29195744 0.00005198 -0.00006621 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29815431 -0.00009364 0.00011198 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11724271 -0.00015923 0.00011394 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14763725 0.00026218 -0.00023561 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19728746 0.00035127 -0.00037976 -0.00000013 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22460115 -0.00018942 0.00021332 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25006117 0.00007214 -0.00008020 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25891282 0.00041471 -0.00051792 -0.00000021 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26510969 -0.00008339 0.00009109 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28893144 0.00061389 -0.00079420 -0.00000049 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10398967 -0.00007961 0.00005657 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13438422 -0.00038859 0.00032335 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18403443 -0.00040347 0.00042654 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21134811 0.00002745 -0.00002239 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23680813 0.00011462 -0.00013810 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24565979 -0.00021496 0.00026372 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25185666 0.00003207 -0.00002515 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27567840 -0.00057944 0.00074004 -0.00000043 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29527749 0.00038491 -0.00049264 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07162193 -0.00006739 0.00003478 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10201648 -0.00025869 0.00017172 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15166669 -0.00022229 0.00020723 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.17898037 0.00005933 -0.00005533 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20444039 0.00011499 -0.00013184 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21329205 -0.00008926 0.00010308 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.21948891 0.00009457 -0.00010199 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24331066 -0.00034252 0.00041756 -0.00000014 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26290974 0.00025718 -0.00032027 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.26939857 -0.00009966 0.00012667 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23256418 -0.00006569 0.00007491 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26295873 -0.00003181 0.00003809 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.21941925 -0.00006064 0.00007886 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.24981380 -0.00011240 0.00014182 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.011 0.29946401 -0.00004218 0.00005648 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14873979 0.00006473 -0.00005563 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17913433 -0.00006068 0.00007239 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22878454 0.00001161 -0.00001350 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25609823 0.00005946 -0.00008619 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28155825 -0.00011923 0.00014352 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29040990 0.00002076 -0.00003188 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29660677 -0.00010235 0.00014134 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13789106 0.00026550 -0.00022913 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16828561 0.00015578 -0.00015362 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21793582 -0.00006446 0.00006401 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24524950 0.00006534 -0.00008335 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27070952 -0.00042015 0.00054008 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27956118 -0.00023643 0.00030664 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28575805 0.00007570 -0.00008825 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10484645 0.00018934 -0.00012852 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13524099 0.00012919 -0.00010427 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18489120 -0.00018275 0.00018317 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21220489 0.00005525 -0.00007520 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23766491 -0.00024235 0.00028727 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24651656 -0.00028478 0.00033369 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25271343 0.00015656 -0.00017531 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27653518 0.00007607 -0.00009939 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29613426 0.00032306 -0.00039993 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09159341 -0.00017188 0.00010521 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12198796 -0.00018897 0.00014494 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17163817 0.00009984 -0.00008914 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19895185 -0.00002603 0.00003402 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22441187 0.00023530 -0.00027540 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23326353 0.00026141 -0.00030356 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23946040 -0.00015004 0.00016488 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26328214 -0.00016437 0.00020902 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28288123 -0.00031429 0.00038614 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28937005 -0.00036364 0.00047801 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.05922567 -0.00013468 0.00005504 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.08962022 -0.00015441 0.00009446 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.13927043 0.00006385 -0.00004753 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16658411 -0.00001258 0.00000992 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19204413 0.00018248 -0.00020190 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20089579 0.00019317 -0.00020998 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20709265 -0.00013619 0.00014372 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23091440 -0.00012961 0.00016230 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25051348 -0.00024806 0.00029765 -0.00000007 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25700231 -0.00027434 0.00034623 -0.00000009 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29549510 -0.00008847 0.00010135 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.04682941 0.00001309 -0.00000325 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07722396 -0.00001668 0.00001209 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.12687417 -0.00007295 0.00005804 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15418785 0.00002247 -0.00002734 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.17964787 -0.00001950 0.00001086 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.18849953 -0.00003439 0.00002916 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19469639 0.00001592 -0.00001350 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21851814 -0.00001623 0.00002132 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23811722 0.00005073 -0.00005422 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24460605 0.00005561 -0.00006209 0.00000000 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28309884 0.00004574 -0.00006112 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28973302 0.00004418 -0.00005239 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29112820 0.00009892 -0.00008102 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23776738 0.00087662 -0.00108933 -0.00000095 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26816193 0.00001196 -0.00008316 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18440656 -0.00031945 0.00033827 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21480111 -0.00083764 0.00095864 -0.00000080 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26445132 -0.00143384 0.00195872 -0.00000281 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29176500 0.00045409 -0.00066289 -0.00000030 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23292341 0.00081092 -0.00095889 -0.00000078 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26331796 -0.00009653 0.00010003 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17956259 0.00132071 -0.00133942 -0.00000177 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20995714 -0.00020681 0.00026846 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25960735 -0.00105877 0.00124029 -0.00000131 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28692103 0.00078458 -0.00110798 -0.00000087 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17471861 0.00043751 -0.00040337 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20511316 -0.00071757 0.00083142 -0.00000060 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25476337 -0.00110184 0.00133112 -0.00000147 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28207705 0.00025891 -0.00039769 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26351173 -0.00016021 0.00014804 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29390628 0.00017049 -0.00027862 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19233572 0.00060010 -0.00064706 -0.00000039 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22273027 -0.00007647 0.00005772 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27238048 -0.00035602 0.00053665 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29969416 0.00007315 -0.00007397 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13897490 0.00031073 -0.00024456 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16936945 -0.00058771 0.00060651 -0.00000036 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21901966 -0.00104173 0.00131932 -0.00000137 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24633334 0.00035689 -0.00045122 -0.00000016 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27179336 -0.00091077 0.00111419 -0.00000101 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28064502 0.00037781 -0.00048998 -0.00000019 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28684188 0.00060426 -0.00066741 -0.00000040 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13413092 0.00071245 -0.00056928 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16452547 -0.00041845 0.00042735 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21417568 -0.00094054 0.00104248 -0.00000098 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24148936 0.00038458 -0.00050392 -0.00000019 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26694938 -0.00154137 0.00190323 -0.00000293 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27580104 0.00024233 -0.00030538 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28199791 0.00045927 -0.00050738 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09354324 0.00021905 -0.00011776 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12393778 -0.00025590 0.00020977 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17358799 -0.00061906 0.00066813 -0.00000041 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20090168 0.00007098 -0.00006451 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22636170 -0.00061309 0.00069773 -0.00000043 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23521335 0.00015610 -0.00018799 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24141022 0.00040407 -0.00042193 -0.00000017 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26523197 -0.00007495 0.00009774 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28483105 -0.00040658 0.00051401 -0.00000021 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29131988 0.00043102 -0.00056581 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24447445 -0.00033697 0.00041422 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27486900 0.00028900 -0.00031292 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17329844 0.00010603 -0.00009178 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20369299 -0.00017128 0.00018197 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25334320 -0.00020333 0.00020948 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28065688 0.00004524 -0.00006220 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11993762 0.00088080 -0.00066862 -0.00000059 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15033217 0.00012390 -0.00011801 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19998238 -0.00050946 0.00048634 -0.00000025 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22729606 0.00016657 -0.00017477 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25275608 -0.00173993 0.00212675 -0.00000370 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26160774 0.00073582 -0.00089903 -0.00000066 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26780460 0.00027174 -0.00032466 -0.00000009 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29162635 -0.00010528 0.00016787 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11509365 0.00036203 -0.00025424 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14548819 -0.00100535 0.00085845 -0.00000086 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19513840 -0.00138782 0.00148268 -0.00000206 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22245209 0.00017213 -0.00014784 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24791211 -0.00101828 0.00120654 -0.00000123 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25676376 0.00059208 -0.00069854 -0.00000041 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26296063 0.00049728 -0.00055862 -0.00000028 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28678238 -0.00151783 0.00193083 -0.00000293 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07450596 0.00060452 -0.00029851 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10490050 -0.00027127 0.00017112 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15455071 -0.00080663 0.00069103 -0.00000056 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18186440 0.00024040 -0.00023507 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20732442 -0.00118257 0.00129528 -0.00000153 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21617607 0.00022693 -0.00025680 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22237294 0.00057296 -0.00061936 -0.00000035 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24619469 -0.00064249 0.00077616 -0.00000050 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26579377 -0.00067537 0.00084131 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27228260 0.00077645 -0.00097222 -0.00000075 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05546868 0.00106994 -0.00038665 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08586322 -0.00083336 0.00046060 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13551344 -0.00136907 0.00111246 -0.00000152 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16282712 0.00068654 -0.00064292 -0.00000044 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18828714 -0.00120333 0.00121984 -0.00000147 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19713879 -0.00088965 0.00094045 -0.00000084 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20333566 0.00059423 -0.00057718 -0.00000034 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22715741 -0.00164056 0.00187687 -0.00000308 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24675649 0.00043251 -0.00049771 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25324532 0.00162590 -0.00197813 -0.00000322 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29173810 0.00076962 -0.00096258 -0.00000074 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29837229 0.00069518 -0.00089908 -0.00000063 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.29451815 0.00012614 -0.00017042 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.26147353 -0.00019736 0.00026139 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.28761157 -0.00037697 0.00050023 -0.00000019 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.29871710 0.00010833 -0.00013081 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.25062481 -0.00022891 0.00027177 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.27676285 -0.00026883 0.00036210 -0.00000010 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.28786837 0.00149058 -0.00187896 -0.00000280 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.24822050 0.00006718 -0.00009184 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.27435854 0.00035645 -0.00046548 -0.00000017 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.28546406 -0.00000707 0.00000981 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.23737178 0.00007468 -0.00009034 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.26350981 -0.00008531 0.00010382 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.27461534 -0.00065118 0.00082291 -0.00000054 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.013 0.29601956 -0.00010569 0.00012838 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.20432716 -0.00021061 0.00022517 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.23046520 -0.00005474 0.00003357 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.24157072 0.00046493 -0.00055124 -0.00000026 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.014 0.26297494 0.00029728 -0.00032874 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.014 0.27262446 -0.00003699 0.00005632 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.014 0.29946722 -0.00007045 0.00005315 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.010 0.29967716 0.00005453 -0.00005158 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.28653222 0.00001070 -0.00003160 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.012 0.21585276 -0.00004371 0.00004008 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.012 0.24199079 -0.00033848 0.00040972 -0.00000014 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.012 0.25309632 0.00005993 -0.00010311 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.012 0.27450054 0.00009812 -0.00015647 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.012 0.28415006 0.00005769 -0.00007880 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.013 0.20500404 0.00006596 -0.00007865 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.013 0.23114207 0.00008783 -0.00010636 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.013 0.24224760 -0.00005255 0.00003124 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.013 0.26365181 -0.00028535 0.00037555 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.27330134 0.00001746 -0.00002731 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.17195942 -0.00022454 0.00018080 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.19809746 -0.00001109 0.00000393 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.20920298 0.00036972 -0.00040097 -0.00000015 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.23060720 0.00025396 -0.00037121 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.24025672 0.00011054 -0.00014900 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.26709947 -0.00014329 0.00015269 -0.00000002 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.28286101 0.00016712 -0.00017363 -0.00000003 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.014 0.29391726 -0.00066002 0.00089841 -0.00000059 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.15870639 0.00011081 -0.00008451 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.18484442 0.00003612 -0.00003393 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.19594995 -0.00010320 0.00008655 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.21735416 -0.00027458 0.00034485 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.22700369 0.00009701 -0.00012064 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.25384644 0.00015821 -0.00017743 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.26960798 -0.00017726 0.00020552 -0.00000004 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.28066423 0.00011551 -0.00018121 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.28728090 0.00075514 -0.00095718 -0.00000072 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.27413596 0.00098777 -0.00125759 -0.00000124 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.012 0.20345650 -0.00027158 0.00030807 -0.00000008 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.012 0.22959453 -0.00076831 0.00093193 -0.00000072 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.012 0.24070006 0.00013635 -0.00017858 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.26210428 -0.00000674 -0.00000238 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27175380 0.00022410 -0.00028424 -0.00000006 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.012 0.29859655 -0.00015673 0.00022854 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 0.19260778 -0.00009108 0.00008697 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.013 0.21874581 -0.00003998 0.00004425 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.013 0.22985134 0.00128373 -0.00152710 -0.00000196 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.013 0.25125555 -0.00009118 0.00016274 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26090508 -0.00013000 0.00019079 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.28774783 -0.00005363 0.00004856 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.15956316 -0.00014688 0.00010220 -0.00000002 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.18570120 -0.00023897 0.00024647 -0.00000006 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.19680672 0.00007284 -0.00005480 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.21821094 0.00018695 -0.00027761 -0.00000005 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.22786046 0.00053096 -0.00059449 -0.00000032 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.25470322 0.00000587 -0.00004426 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.27046475 0.00008207 -0.00006310 -0.00000001 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.28152100 -0.00029711 0.00044995 -0.00000013 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.14631013 0.00029707 -0.00024177 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17244816 0.00008391 -0.00005004 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.18355369 -0.00028973 0.00029061 -0.00000008 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.20495790 -0.00063524 0.00070054 -0.00000045 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.21460743 -0.00025730 0.00027151 -0.00000007 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24145018 0.00037972 -0.00040951 -0.00000016 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.25721172 -0.00027828 0.00036985 -0.00000010 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.26826797 0.00042150 -0.00057554 -0.00000024 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.015 0.28978203 -0.00015317 0.00026608 -0.00000004 VJAIM 1 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0.00013843 -0.00010791 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.15536071 -0.00003648 0.00002172 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.16646623 -0.00002570 0.00003755 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.18787045 -0.00016151 0.00016216 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.19751997 -0.00017438 0.00018459 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22436273 0.00005224 -0.00005462 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24012426 -0.00024194 0.00026796 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25118051 0.00031167 -0.00039438 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27269457 0.00009866 -0.00011940 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In2.009 In2.008 0.28739653 -0.00040048 0.00051707 -0.00000021 VJAIM 1 Mu1.0001 Se1.034 In2.009 In2.008 0.29667775 0.00030692 -0.00042117 -0.00000013 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27378828 -0.00007349 0.00010289 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26139202 -0.00061898 0.00079943 -0.00000049 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29178657 -0.00031241 0.00047793 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.013 0.29909286 0.00003395 -0.00001149 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26604824 0.00073729 -0.00088711 -0.00000065 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29644279 0.00106932 -0.00134454 -0.00000144 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25279521 -0.00035335 0.00041972 -0.00000015 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28318975 -0.00029546 0.00034993 -0.00000010 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22042747 0.00011910 -0.00013703 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25082201 -0.00032150 0.00038154 -0.00000012 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.20803121 0.00084947 -0.00091743 -0.00000078 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.23842575 0.00031442 -0.00036275 -0.00000011 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.28807596 0.00044243 -0.00069704 -0.00000031 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29424888 0.00000227 -0.00003969 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26120426 -0.00053419 0.00060424 -0.00000032 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29159881 -0.00086061 0.00105630 -0.00000091 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.24795123 0.00045432 -0.00052871 -0.00000024 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.27834578 0.00066937 -0.00082537 -0.00000055 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.21558349 0.00013031 -0.00013089 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.24597804 0.00059062 -0.00070708 -0.00000042 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.016 0.29562825 0.00033695 -0.00045476 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20318723 -0.00044780 0.00046238 -0.00000021 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23358178 0.00008073 -0.00016369 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28323199 -0.00091553 0.00118548 -0.00000109 VJAIM 1 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Mu2.0001 Se1.026 In2.008 In1.013 0.16079503 -0.00070677 0.00066549 -0.00000047 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.013 0.18219925 0.00020693 -0.00022024 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19184878 -0.00033387 0.00036247 -0.00000012 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.013 0.21869153 -0.00004137 0.00004680 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.013 0.23445307 0.00014279 -0.00015127 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.013 0.24550932 -0.00009961 0.00011704 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.013 0.26702338 -0.00003849 0.00000866 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.013 0.28172533 0.00028167 -0.00036370 -0.00000010 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.013 0.29100656 0.00048474 -0.00066378 -0.00000032 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.013 0.29931746 0.00126614 -0.00168167 -0.00000213 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.014 0.09050686 0.00001420 -0.00000354 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.014 0.11664489 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Mu2.0001 Se1.037 In2.008 In1.014 0.28778381 -0.00025527 0.00036380 -0.00000009 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.07725382 -0.00009190 0.00004380 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10339186 0.00010746 -0.00008646 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.11449738 -0.00012588 0.00009252 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13590160 0.00023953 -0.00018648 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14555112 -0.00030226 0.00026651 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17239388 -0.00015921 0.00013575 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18815542 0.00015538 -0.00018790 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.015 0.19921167 -0.00001495 0.00005113 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.22072573 0.00014028 -0.00018964 -0.00000003 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.23542768 0.00001421 -0.00002586 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.015 0.24470890 0.00031645 -0.00038660 -0.00000012 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.25301981 -0.00008126 0.00012824 -0.00000001 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.25934531 0.00039240 -0.00048108 -0.00000019 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.27453077 0.00043903 -0.00050546 -0.00000022 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.015 0.28697172 0.00041905 -0.00048146 -0.00000020 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.015 0.29176925 -0.00015067 0.00025545 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 0.04488608 -0.00003066 0.00000204 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 0.07102412 0.00009293 -0.00004504 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.016 0.08212964 -0.00000229 0.00001183 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.016 0.10353386 0.00011937 -0.00010978 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.016 0.11318338 -0.00032721 0.00023014 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.016 0.14002614 -0.00004752 0.00003055 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.016 0.15578767 0.00020692 -0.00017337 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.016 0.16684392 0.00010233 -0.00005924 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.016 0.18835798 0.00025284 -0.00032874 -0.00000008 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.20305994 0.00005248 -0.00015805 -0.00000001 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.21234116 0.00023127 -0.00031924 -0.00000007 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.22065206 -0.00000828 -0.00007296 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.22697757 0.00037784 -0.00042066 -0.00000016 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.24216303 0.00018777 -0.00034192 -0.00000006 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.25460398 0.00010294 -0.00013686 -0.00000001 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.25940151 -0.00021134 0.00016341 -0.00000003 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.016 0.28320902 -0.00047804 0.00060831 -0.00000029 VJAIM 2 Mu2.0001 Se1.041 In2.008 In1.016 0.29549692 0.00002412 0.00000129 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.017 0.03248982 -0.00007985 0.00001365 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.017 0.28847154 0.00000890 -0.00000299 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.017 0.05862786 0.00013501 -0.00005399 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.017 0.06973338 -0.00002880 0.00001528 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.017 0.09113760 0.00011625 -0.00008305 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.017 0.10078712 -0.00021952 0.00014059 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.017 0.12762988 -0.00004229 0.00002709 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14339141 0.00025043 -0.00021018 -0.00000005 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.15444766 -0.00011555 0.00010532 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.17596172 0.00002042 -0.00002414 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19066368 0.00019500 -0.00027384 -0.00000005 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.19994490 0.00019043 -0.00023123 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.20825581 0.00019357 -0.00025150 -0.00000005 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.017 0.21458131 -0.00000226 0.00000405 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.017 0.22976677 0.00018825 -0.00029644 -0.00000006 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.017 0.24220772 0.00011919 -0.00014197 -0.00000002 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.017 0.24700525 -0.00032372 0.00032780 -0.00000011 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.017 0.27081276 -0.00065287 0.00080707 -0.00000053 VJAIM 2 Mu2.0001 Se1.041 In2.008 In1.017 0.28310066 -0.00009979 0.00013264 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27451141 -0.00020734 0.00027329 -0.00000006 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.010 0.19918731 0.00006058 -0.00006213 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22532535 0.00021806 -0.00023812 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23643087 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Mu2.0001 Se1.025 In2.009 In1.012 0.14150095 -0.00022809 0.00019905 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15260648 -0.00037500 0.00031749 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17401069 0.00015523 -0.00015819 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18366022 -0.00059538 0.00062194 -0.00000037 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21050297 -0.00004108 0.00005708 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22626451 -0.00007531 0.00008574 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23732076 -0.00041819 0.00049800 -0.00000021 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.012 0.25883482 0.00021452 -0.00027861 -0.00000006 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27353677 -0.00000435 0.00000939 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28281800 0.00078761 -0.00096058 -0.00000076 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29112890 0.00074325 -0.00096944 -0.00000072 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29745440 0.00012550 -0.00013620 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10451419 -0.00040011 0.00026340 -0.00000011 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13065223 -0.00007458 0.00005499 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14175776 -0.00008094 0.00006041 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16316197 0.00049099 -0.00046816 -0.00000023 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17281150 0.00001662 0.00000726 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.013 0.19965425 -0.00021730 0.00022871 -0.00000005 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21541579 0.00054413 -0.00062853 -0.00000034 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22647204 0.00069055 -0.00079375 -0.00000055 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24798610 -0.00020127 0.00021899 -0.00000004 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26268805 0.00095357 -0.00121347 -0.00000116 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27196928 0.00045529 -0.00057729 -0.00000026 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28028018 0.00135070 -0.00173573 -0.00000234 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28660568 0.00051510 -0.00065070 -0.00000034 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07146958 0.00023239 -0.00010795 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09760761 -0.00025582 0.00015846 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10871314 -0.00023793 0.00016222 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13011735 -0.00044140 0.00033280 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.13976688 0.00002366 -0.00001414 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16660963 0.00027541 -0.00026018 -0.00000007 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18237117 -0.00050572 0.00050973 -0.00000026 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19342742 -0.00019482 0.00021147 -0.00000004 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21494148 -0.00010429 0.00007562 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.014 0.22964343 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Mu2.0001 Se1.029 In2.009 In1.015 0.15335660 0.00000651 0.00000379 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.16911814 0.00001865 -0.00000233 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18017439 -0.00055265 0.00054626 -0.00000030 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20168845 -0.00002948 0.00004163 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21639040 -0.00002180 0.00004603 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22567163 0.00013381 -0.00014864 -0.00000002 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23398253 -0.00015126 0.00016982 -0.00000003 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24030803 0.00050347 -0.00057909 -0.00000029 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25549350 -0.00036007 0.00041801 -0.00000015 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26793444 0.00023304 -0.00030759 -0.00000007 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27273197 0.00048407 -0.00061938 -0.00000030 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29653948 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Mu2.0001 Se1.034 In2.009 In1.016 0.19330388 0.00021434 -0.00023207 -0.00000005 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20161479 -0.00041452 0.00044404 -0.00000018 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20794029 0.00034774 -0.00039560 -0.00000014 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22312575 -0.00052760 0.00065099 -0.00000034 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23556670 0.00029186 -0.00033303 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24036423 0.00033320 -0.00032662 -0.00000011 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26417174 -0.00027513 0.00034261 -0.00000009 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27645965 -0.00019163 0.00023883 -0.00000005 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01345254 0.00017216 -0.00001434 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.26943426 -0.00000570 0.00000682 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03959058 -0.00007418 0.00001920 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.017 0.29557229 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Mu2.0001 Se2.015 In1.015 In1.013 0.21304961 -0.00005543 0.00006404 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26269982 0.00017673 -0.00021286 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29001351 -0.00007546 0.00008735 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.14961045 0.00038340 -0.00033111 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18000499 0.00023099 -0.00022463 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.22965521 -0.00003366 0.00003800 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25696889 0.00024019 -0.00028972 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28242891 -0.00032281 0.00040217 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29128056 -0.00040549 0.00051690 -0.00000021 VJAIM 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29747743 0.00013991 -0.00017792 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24496044 -0.00021620 0.00025605 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27535499 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Mu2.0001 Se2.018 In1.016 In1.013 0.28310578 0.00012927 -0.00016838 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29195744 0.00012336 -0.00016220 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29815431 -0.00005070 0.00007293 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11724271 0.00034394 -0.00024302 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14763725 0.00029593 -0.00025338 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19728746 -0.00008822 0.00008407 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22460115 0.00008467 -0.00009975 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25006117 -0.00037827 0.00044950 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.25891282 -0.00038244 0.00046736 -0.00000018 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26510969 -0.00005521 0.00006806 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.28893144 0.00021489 -0.00027884 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10398967 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Mu2.0001 Se2.015 In1.017 In1.011 0.24981380 -0.00010345 0.00012166 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.011 0.29946401 0.00013790 -0.00018541 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14873979 -0.00005470 0.00004397 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17913433 -0.00013048 0.00014272 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22878454 -0.00001307 0.00001426 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25609823 0.00008101 -0.00010996 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28155825 0.00007498 -0.00008352 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29040990 0.00002667 -0.00002772 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29660677 -0.00006090 0.00009127 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13789106 0.00024157 -0.00020275 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16828561 0.00025014 -0.00023056 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21793582 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Mu2.0001 Se2.021 In1.017 In1.014 0.27653518 0.00028307 -0.00036233 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29613426 0.00041297 -0.00054353 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09159341 -0.00023299 0.00013417 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12198796 -0.00033197 0.00024695 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17163817 0.00016586 -0.00016005 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19895185 -0.00001916 0.00002089 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22441187 0.00036238 -0.00041903 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23326353 0.00035554 -0.00041931 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.23946040 -0.00024897 0.00029225 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26328214 -0.00032590 0.00039415 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28288123 -0.00046635 0.00059593 -0.00000028 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28937005 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Mu2.0001 Se2.014 In2.006 In2.005 0.23776738 -0.00102555 0.00123515 -0.00000127 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26816193 -0.00046783 0.00061763 -0.00000029 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23292341 -0.00019742 0.00026176 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26331796 -0.00010241 0.00015166 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17956259 0.00078536 -0.00075212 -0.00000059 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20995714 0.00008367 -0.00002243 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25960735 0.00037691 -0.00050180 -0.00000019 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28692103 0.00042669 -0.00059271 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26351173 0.00013766 -0.00013699 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29390628 -0.00000426 0.00005288 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19233572 -0.00051399 0.00056705 -0.00000029 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22273027 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Mu2.0001 Se2.016 In2.008 In2.007 0.21417568 -0.00027235 0.00032174 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24148936 -0.00015090 0.00018028 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26694938 0.00011354 -0.00016321 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27580104 0.00006374 -0.00008581 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28199791 0.00068344 -0.00084871 -0.00000058 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24447445 0.00073876 -0.00089700 -0.00000066 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27486900 -0.00058896 0.00070972 -0.00000042 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17329844 0.00000084 0.00001133 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20369299 0.00010184 -0.00013131 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25334320 -0.00023474 0.00030072 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28065688 0.00008421 -0.00008611 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11993762 -0.00074154 0.00052430 -0.00000039 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15033217 -0.00051048 0.00044257 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19998238 0.00030227 -0.00028051 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22729606 -0.00022157 0.00025859 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25275608 0.00096348 -0.00112684 -0.00000109 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26160774 0.00092218 -0.00114230 -0.00000105 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26780460 0.00009796 -0.00013160 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29162635 -0.00017189 0.00022084 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11509365 0.00117030 -0.00081539 -0.00000095 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14548819 0.00030622 -0.00025033 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19513840 -0.00001021 0.00000787 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22245209 0.00070299 -0.00079326 -0.00000056 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24791211 -0.00091760 0.00110161 -0.00000101 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25676376 -0.00111253 0.00136001 -0.00000151 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26296063 0.00025541 -0.00031561 -0.00000008 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28678238 0.00001393 -0.00001499 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07450596 0.00005472 -0.00002738 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10490050 -0.00027105 0.00017464 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15455071 0.00018791 -0.00016362 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18186440 0.00010358 -0.00009955 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20732442 0.00026341 -0.00028513 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21617607 0.00010683 -0.00013666 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22237294 -0.00032323 0.00036658 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24619469 -0.00033096 0.00039441 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26579377 0.00055699 -0.00067041 -0.00000037 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27228260 0.00005434 -0.00006446 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3951 -0.1274 0.0143 -0.0521 0.0023 0.0008 0.0852 0.0074 0.0547 -0.0291 2 FE1 1s 0.6936 -0.2235 0.0232 -0.0975 0.0048 0.0016 0.1572 0.0141 0.1017 -0.0548 3 FE1 1s 0.4638 -0.1525 0.0342 -0.0767 0.0016 0.0007 0.1386 0.0110 0.0954 -0.0487 4 FE1 1s 0.0311 0.0051 0.0394 -0.0033 0.0207 0.0147 -0.0562 0.0278 0.0826 -0.0676 5 FE1 1s -0.0030 -0.0293 -0.0831 0.1446 -0.1008 -0.0273 0.0118 -0.1103 -0.2081 0.2023 6 FE1 1s -0.0053 0.0099 0.0108 -0.0332 -0.0163 -0.0159 0.0072 -0.0141 0.0748 -0.0077 7 FE1 2px 0.0000 0.0000 0.0013 -0.0042 -0.0469 -0.0503 -0.0038 -0.0094 -0.0366 -0.0774 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0276 -0.3080 -0.3306 -0.0249 -0.0622 -0.2432 -0.5147 9 FE1 2px -0.0002 0.0001 0.0068 -0.0151 -0.1597 -0.1718 -0.0129 -0.0168 -0.1362 -0.2891 10 FE1 2px 0.0004 -0.0010 -0.0011 -0.0018 -0.0246 -0.0053 -0.0015 0.0041 0.0003 0.0067 11 FE1 2px 0.0035 -0.0017 -0.0146 -0.0037 -0.0837 -0.1140 -0.0081 -0.0987 0.0537 0.1358 12 FE1 2pz 0.0005 -0.0010 -0.0937 0.0269 0.0000 -0.0002 0.0014 0.0054 0.0401 -0.0229 13 FE1 2pz 0.0033 -0.0061 -0.6183 0.1780 0.0000 -0.0011 0.0097 0.0358 0.2685 -0.1533 14 FE1 2pz -0.0036 -0.0013 -0.3294 0.0823 0.0010 0.0001 0.0251 0.0233 0.1793 -0.1001 15 FE1 2pz 0.0245 -0.0255 -0.0935 0.1037 -0.0144 -0.0096 -0.0617 -0.0340 -0.2553 0.1395 16 FE1 2pz 0.0299 -0.0131 -0.0477 0.0590 0.0402 0.0290 -0.0838 0.0289 -0.1732 0.0261 17 FE1 3d0 -0.0013 0.0082 0.0069 0.0529 -0.0082 -0.0085 -0.0099 0.0064 -0.0083 0.0079 18 FE1 3d0 0.0035 0.0033 0.0039 0.0181 -0.0050 -0.0046 -0.0026 0.0011 0.0081 0.0009 19 FE1 3d0 -0.0039 0.0260 0.0258 -0.0803 0.0547 0.0372 -0.0198 0.0636 0.1211 -0.1292 20 FE1 3d1+ 0.0001 -0.0005 -0.0025 -0.0040 -0.0054 -0.0128 0.0009 -0.0329 0.0104 0.0192 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0028 -0.0170 -0.0242 -0.0003 -0.0372 0.0153 0.0306 22 FE1 3d1+ -0.0020 0.0021 -0.0028 -0.0144 -0.0971 -0.1344 0.0105 -0.1045 0.0949 0.1445 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0088 0.0097 -0.0011 0.0247 -0.0104 -0.0156 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0024 0.0156 0.0185 -0.0007 0.0266 -0.0153 -0.0233 25 FE1 3d2+ -0.0036 0.0035 0.0109 -0.0080 0.0251 -0.0122 0.0099 0.0379 0.0134 -0.0253 26 FE1 4f0 -0.0002 0.0000 -0.0021 0.0005 -0.0001 -0.0001 -0.0003 -0.0003 0.0016 0.0002 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0019 0.0023 0.0003 0.0010 0.0015 0.0031 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0005 -0.0002 30 FE2 1s 0.1245 0.4018 -0.0139 0.0172 -0.0040 0.0004 0.0723 -0.0024 -0.0539 0.0233 31 FE2 1s 0.2215 0.7147 -0.0277 0.0316 -0.0076 0.0008 0.1365 -0.0051 -0.1080 0.0468 32 FE2 1s 0.1387 0.4549 -0.0132 0.0299 -0.0056 -0.0007 0.1132 -0.0015 -0.0713 0.0304 33 FE2 1s 0.0201 0.0284 0.0145 0.0503 -0.0191 -0.0070 -0.0935 -0.0256 -0.0023 0.0264 34 FE2 1s -0.0023 0.0203 0.0602 -0.1411 0.1101 0.0339 -0.0221 0.1155 0.1580 -0.1905 35 FE2 1s 0.0101 -0.0055 -0.0199 0.0275 0.0118 0.0104 -0.0254 0.0081 -0.0727 0.0160 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0027 -0.0632 0.0750 -0.0006 -0.0209 -0.0007 -0.0086 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0182 -0.4186 0.4971 -0.0039 -0.1396 -0.0047 -0.0573 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0095 -0.2127 0.2528 -0.0025 -0.0591 -0.0035 -0.0300 39 FE2 2px -0.0002 -0.0004 -0.0022 -0.0003 -0.0541 0.0015 0.0026 -0.0206 0.0172 0.0377 40 FE2 2px -0.0001 -0.0010 -0.0014 0.0026 -0.0277 0.0827 0.0026 -0.0311 -0.0181 -0.0281 41 FE2 2pz 0.0003 -0.0015 0.0239 0.0874 -0.0068 -0.0036 0.0381 0.0017 0.0163 -0.0077 42 FE2 2pz 0.0019 -0.0093 0.1580 0.5790 -0.0450 -0.0243 0.2529 0.0117 0.1091 -0.0515 43 FE2 2pz 0.0019 -0.0010 0.0846 0.2906 -0.0229 -0.0127 0.1171 0.0068 0.0746 -0.0341 44 FE2 2pz 0.0042 -0.0366 -0.0033 0.1313 -0.0140 -0.0091 0.0288 -0.0221 -0.1882 0.0996 45 FE2 2pz -0.0007 -0.0206 0.0035 0.0383 0.0158 0.0074 0.0342 0.0160 -0.0735 0.0100 46 FE2 3d0 0.0039 0.0030 0.0089 -0.0024 -0.0004 -0.0017 -0.0074 0.0028 0.0106 -0.0042 47 FE2 3d0 0.0039 0.0022 0.0029 0.0018 0.0010 0.0000 -0.0117 0.0001 -0.0095 0.0039 48 FE2 3d0 0.0103 -0.0298 -0.0408 0.0772 -0.0295 -0.0118 -0.0151 -0.0421 -0.1480 0.1038 49 FE2 3d1+ 0.0012 0.0027 0.0013 -0.0016 0.0067 -0.0257 -0.0039 0.0429 0.0028 0.0066 50 FE2 3d1+ 0.0006 0.0011 0.0002 -0.0019 0.0087 -0.0276 -0.0041 0.0355 0.0031 0.0070 51 FE2 3d1+ -0.0007 0.0013 0.0003 -0.0028 -0.0047 -0.1007 0.0034 -0.0035 0.0354 0.0624 52 FE2 3d2+ 0.0009 0.0042 -0.0013 -0.0002 0.0069 -0.0142 0.0007 0.0213 0.0021 0.0075 53 FE2 3d2+ 0.0004 0.0017 -0.0002 -0.0003 0.0057 -0.0184 0.0001 0.0168 0.0032 0.0086 54 FE2 3d2+ 0.0024 0.0019 0.0007 0.0009 0.0561 0.0495 -0.0136 0.0658 -0.0372 -0.0693 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0011 0.0014 -0.0001 0.0005 -0.0004 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0021 -0.0035 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0013 -0.0013 0.0010 -0.0001 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0002 0.0053 0.0119 -0.0236 -0.0054 -0.0470 0.0830 0.0244 0.0174 60 H1 1s 0.0013 0.0005 -0.0158 -0.0058 -0.0418 -0.0165 -0.0161 -0.0426 0.0159 0.0503 61 H23 1s 0.0011 0.0002 0.0101 0.0285 0.0243 0.0076 -0.0887 -0.0847 0.0340 -0.0399 62 H23 1s 0.0034 0.0032 -0.0225 -0.0016 0.0454 0.0193 -0.0414 0.0398 -0.0409 -0.0390 63 O1 1s -0.0216 -0.0091 -0.0709 -0.0740 0.1577 0.0240 0.1924 -0.3113 -0.0972 -0.0513 64 O1 1s 0.0242 0.0099 0.0798 0.0850 -0.2260 -0.0410 -0.2232 0.3281 0.1323 0.0951 65 O1 2px -0.0106 -0.0048 -0.0234 -0.0120 0.0212 -0.0005 -0.0073 0.0282 0.0086 0.0149 66 O1 2px -0.0106 -0.0054 -0.0140 -0.0106 0.0436 0.0064 0.0077 0.0315 0.0005 -0.0131 67 O1 2px -0.0005 -0.0006 0.0155 0.0114 0.0589 0.0203 -0.0025 0.0809 -0.0168 -0.0573 68 O1 2pz 0.0072 -0.0137 0.0117 -0.0080 -0.0042 -0.0503 -0.0245 0.0189 -0.0068 0.0057 69 O1 2pz 0.0056 -0.0104 0.0088 -0.0058 -0.0067 -0.0585 -0.0201 0.0101 -0.0007 0.0177 70 O1 2pz -0.0112 0.0312 0.0557 -0.1092 0.0761 0.1161 -0.0038 0.0964 0.1461 -0.2225 71 O1 3d0 0.0001 0.0002 -0.0008 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0011 -0.0009 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 0.0001 0.0036 0.0005 0.0012 0.0021 -0.0023 73 O1 3d2+ 0.0007 0.0003 0.0029 0.0031 -0.0059 -0.0009 -0.0072 0.0116 0.0037 0.0025 74 O23 1s -0.0429 -0.0183 -0.1399 -0.1767 -0.1509 -0.0284 0.3490 0.3139 -0.1503 0.1479 75 O23 1s 0.0497 0.0230 0.1643 0.2114 0.2213 0.0488 -0.4138 -0.3292 0.1575 -0.2118 76 O23 2px 0.0113 0.0049 0.0245 0.0094 -0.0378 -0.0022 0.0055 0.0253 0.0054 0.0178 77 O23 2px 0.0110 0.0060 0.0179 0.0105 -0.0111 0.0030 -0.0101 0.0278 -0.0056 -0.0015 78 O23 2px -0.0003 0.0061 0.0039 -0.0026 0.1332 0.0511 -0.0044 0.1668 -0.0687 -0.1279 79 O23 2py 0.0166 0.0078 0.0390 0.0263 0.0396 -0.0037 0.0186 0.0181 -0.0064 0.0136 80 O23 2py 0.0183 0.0087 0.0223 0.0303 0.0467 -0.0018 -0.0123 0.0120 -0.0244 0.0098 81 O23 2py -0.0016 -0.0004 -0.0181 -0.0100 -0.0262 -0.0252 0.0113 -0.0229 -0.0030 0.0487 82 O23 2pz 0.0144 -0.0241 0.0194 -0.0132 0.0041 0.0502 -0.0394 -0.0166 -0.0126 0.0058 83 O23 2pz 0.0103 -0.0197 0.0169 -0.0070 0.0071 0.0619 -0.0287 -0.0057 -0.0219 -0.0087 84 O23 2pz -0.0287 0.0692 0.1144 -0.2553 0.0239 -0.0962 0.0181 0.0354 0.4941 -0.1674 85 O23 3d2- 0.0013 0.0006 0.0051 0.0060 0.0039 0.0006 -0.0116 -0.0107 0.0051 -0.0050 86 O23 3d1- 0.0006 -0.0015 -0.0003 -0.0001 0.0003 0.0041 -0.0006 0.0007 -0.0053 0.0012 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0017 -0.0001 -0.0007 0.0038 0.0045 -0.0014 0.0017 88 O23 3d1+ 0.0003 -0.0008 0.0001 -0.0002 -0.0001 0.0000 -0.0003 -0.0005 -0.0022 0.0012 89 O23 3d2+ -0.0008 -0.0003 -0.0029 -0.0036 -0.0042 -0.0006 0.0067 0.0059 -0.0027 0.0027 90 N12 1s 0.0162 -0.0046 -0.0362 0.0262 -0.0329 -0.0346 -0.0470 -0.0426 -0.0512 0.0792 91 N12 2px -0.0347 0.0102 0.0846 -0.0625 0.0798 0.0826 0.1100 0.1041 0.1223 -0.1938 92 N12 2px -0.0331 0.0123 0.0858 -0.0599 0.1428 0.1546 0.0972 0.1599 0.0788 -0.2775 93 N12 2py -0.0603 0.0177 0.1473 -0.1081 0.1429 0.1487 0.1912 0.1835 0.2099 -0.3417 94 N12 2py -0.0558 0.0224 0.1395 -0.1128 0.1464 0.1395 0.1674 0.1896 0.2093 -0.3387 95 N12 2pz -0.0487 0.0145 0.1186 -0.0861 0.1167 0.1211 0.1548 0.1498 0.1683 -0.2774 96 N12 2pz -0.0623 0.0163 0.1529 -0.1074 0.1231 0.1356 0.1965 0.1632 0.2230 -0.3214 97 N3 1s 0.0076 -0.0022 -0.0134 0.0178 0.0346 0.0372 -0.0239 0.0346 -0.0617 -0.0280 98 N3 2px 0.0190 -0.0055 -0.0363 0.0486 0.0919 0.0984 -0.0642 0.0922 -0.1680 -0.0745 99 N3 2px 0.0107 -0.0060 -0.0206 0.0447 0.1066 0.1145 -0.0380 0.1104 -0.1606 -0.1064 100 N3 2pz -0.0357 0.0104 0.0671 -0.0920 -0.1857 -0.1984 0.1215 -0.1870 0.3277 0.1573 101 N3 2pz -0.0466 0.0126 0.0874 -0.1136 -0.2288 -0.2505 0.1548 -0.2290 0.4068 0.1949 102 N45 1s 0.0046 0.0138 -0.0045 -0.0303 -0.0116 0.0205 -0.0341 -0.0138 0.0368 -0.0182 103 N45 2px -0.0095 -0.0302 0.0099 0.0733 0.0277 -0.0479 0.0801 0.0329 -0.0936 0.0457 104 N45 2px -0.0074 -0.0292 0.0050 0.0697 0.0399 -0.1063 0.0655 0.0349 -0.0796 0.0729 105 N45 2py -0.0164 -0.0523 0.0173 0.1267 0.0515 -0.0879 0.1378 0.0602 -0.1620 0.0785 106 N45 2py -0.0102 -0.0475 0.0055 0.1152 0.0510 -0.0616 0.0999 0.0588 -0.1639 0.0642 107 N45 2pz 0.0132 0.0423 -0.0139 -0.1013 -0.0429 0.0723 -0.1108 -0.0496 0.1303 -0.0633 108 N45 2pz 0.0170 0.0469 -0.0215 -0.1273 -0.0397 0.0855 -0.1361 -0.0504 0.1452 -0.0788 109 N6 1s 0.0025 0.0076 -0.0015 -0.0157 0.0164 -0.0207 -0.0193 0.0171 0.0199 -0.0068 110 N6 2px 0.0109 0.0337 -0.0063 -0.0756 0.0818 -0.0996 -0.0915 0.0856 0.0988 -0.0375 111 N6 2px 0.0078 0.0318 0.0010 -0.0713 0.0974 -0.1068 -0.0746 0.1004 0.0962 -0.0460 112 N6 2pz 0.0075 0.0235 -0.0043 -0.0519 0.0589 -0.0714 -0.0635 0.0613 0.0681 -0.0260 113 N6 2pz 0.0089 0.0256 -0.0074 -0.0632 0.0545 -0.0892 -0.0727 0.0552 0.0843 -0.0149 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9848 1.9814 1.9745 1.9730 1.9715 1.9688 1.9676 1.8545 1.0173 1 FE1 1s 0.0103 -0.0014 0.0030 -0.0345 -0.0420 0.0077 0.0184 0.0053 -0.0035 0.0003 2 FE1 1s 0.0125 -0.0019 0.0048 -0.0697 -0.0860 0.0158 0.0351 0.0109 -0.0062 0.0016 3 FE1 1s 0.0445 -0.0054 -0.0022 -0.0546 -0.0621 0.0118 0.0462 0.0094 -0.0142 -0.0040 4 FE1 1s -0.0202 0.0145 0.0698 0.0857 0.0665 -0.0178 -0.1553 -0.0190 0.0484 0.0173 5 FE1 1s 0.0610 -0.1254 -0.0277 -0.1796 -0.1391 0.0241 0.3500 0.0235 -0.0088 0.0015 6 FE1 1s -0.0399 -0.0050 0.0008 -0.0021 0.0037 -0.0004 -0.0185 -0.0069 0.0062 -0.0009 7 FE1 2px 0.0001 -0.0016 -0.0005 -0.0070 0.0017 -0.0137 -0.0003 -0.0074 -0.0005 -0.0006 8 FE1 2px 0.0003 -0.0107 -0.0030 -0.0478 0.0115 -0.0944 -0.0021 -0.0513 -0.0034 -0.0046 9 FE1 2px 0.0010 -0.0030 -0.0021 -0.0184 0.0016 -0.0461 0.0001 -0.0195 -0.0008 0.0042 10 FE1 2px -0.0018 -0.0297 -0.0067 0.0045 0.0143 0.0507 -0.0127 0.0660 -0.0008 0.0099 11 FE1 2px -0.0015 0.0607 -0.0094 -0.0190 0.0113 0.0030 -0.0046 -0.0121 -0.0046 -0.0242 12 FE1 2pz 0.0183 -0.0012 0.0008 0.0099 0.0135 -0.0023 -0.0010 -0.0009 -0.0002 0.0001 13 FE1 2pz 0.1229 -0.0083 0.0053 0.0680 0.0927 -0.0161 -0.0070 -0.0066 -0.0012 0.0011 14 FE1 2pz 0.0732 -0.0058 0.0041 0.0387 0.0500 -0.0082 -0.0145 -0.0049 0.0029 0.0012 15 FE1 2pz 0.0286 0.0025 -0.0262 -0.0562 -0.0310 0.0083 0.1488 0.0178 -0.0508 -0.0272 16 FE1 2pz -0.0202 0.0295 0.0010 0.0221 0.0130 -0.0011 -0.0169 0.0074 -0.0133 -0.0026 17 FE1 3d0 -0.0232 0.0259 0.8064 -0.0339 -0.0228 -0.0048 -0.1723 -0.0286 0.0703 0.0694 18 FE1 3d0 -0.0190 0.0096 0.3192 -0.0127 -0.0086 -0.0028 -0.0745 -0.0126 0.0364 0.0275 19 FE1 3d0 -0.1186 0.0242 0.0532 0.0385 0.0072 -0.0007 -0.1400 -0.0056 0.0230 0.0203 20 FE1 3d1+ 0.0016 0.0015 -0.0630 -0.0253 0.0125 -0.0486 0.0125 -0.0181 -0.0115 0.5286 21 FE1 3d1+ -0.0001 0.0040 -0.0272 -0.0181 0.0093 -0.0236 0.0055 -0.0191 -0.0059 0.1697 22 FE1 3d1+ 0.0164 0.0818 0.0007 -0.0091 -0.0063 -0.0309 0.0152 -0.0449 0.0026 -0.0557 23 FE1 3d2+ -0.0005 -0.0004 0.0035 -0.0137 0.0186 0.0454 -0.0052 0.0241 -0.0004 -0.1386 24 FE1 3d2+ -0.0009 -0.0055 0.0028 -0.0131 0.0142 0.0269 -0.0051 0.0167 -0.0009 -0.0385 25 FE1 3d2+ 0.0138 0.0872 -0.0040 0.0256 -0.0166 0.0113 0.0121 0.0156 0.0060 0.0247 26 FE1 4f0 0.0008 0.0000 -0.0009 0.0006 0.0006 -0.0001 -0.0013 -0.0003 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0007 0.0000 0.0001 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0020 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0008 -0.0001 -0.0013 -0.0003 0.0003 0.0001 30 FE2 1s 0.0730 -0.0045 -0.0194 -0.0061 -0.0244 0.0065 -0.0608 -0.0060 0.0024 0.0024 31 FE2 1s 0.1392 -0.0095 -0.0416 -0.0132 -0.0519 0.0135 -0.1272 -0.0129 0.0040 0.0049 32 FE2 1s 0.1334 -0.0027 -0.0215 -0.0048 -0.0321 0.0092 -0.1012 -0.0117 0.0094 0.0045 33 FE2 1s -0.0161 -0.0183 0.0482 -0.0317 0.0472 -0.0173 0.3549 0.0440 -0.0589 -0.0280 34 FE2 1s -0.0727 0.1268 -0.0035 0.1617 0.1045 -0.0130 -0.4055 -0.0279 0.0097 0.0022 35 FE2 1s 0.0026 0.0076 -0.0023 0.0047 -0.0020 -0.0012 0.0217 0.0072 -0.0048 -0.0004 36 FE2 2px 0.0012 0.0494 -0.0015 -0.0065 0.0047 -0.0028 -0.0041 0.0155 -0.0003 0.0000 37 FE2 2px 0.0080 0.3334 -0.0099 -0.0449 0.0329 -0.0192 -0.0285 0.1082 -0.0018 -0.0002 38 FE2 2px 0.0051 0.1810 -0.0051 -0.0147 0.0099 -0.0101 -0.0109 0.0389 0.0008 0.0006 39 FE2 2px -0.0007 -0.0735 0.0066 0.0294 -0.0329 -0.0126 0.0325 -0.1229 0.0082 -0.0161 40 FE2 2px -0.0155 -0.2330 0.0094 -0.0146 0.0187 0.0282 -0.0012 0.0000 -0.0064 -0.0041 41 FE2 2pz -0.0481 0.0028 -0.0126 -0.0036 -0.0096 0.0020 -0.0144 -0.0010 -0.0004 -0.0002 42 FE2 2pz -0.3246 0.0186 -0.0862 -0.0249 -0.0663 0.0138 -0.0998 -0.0071 -0.0029 -0.0017 43 FE2 2pz -0.1893 0.0091 -0.0371 -0.0080 -0.0260 0.0054 -0.0504 -0.0048 0.0060 0.0025 44 FE2 2pz 0.2510 0.0055 0.0241 -0.0241 0.0302 -0.0066 0.1943 0.0198 -0.0537 -0.0263 45 FE2 2pz 0.1282 0.0223 0.0006 0.0315 0.0114 -0.0054 -0.0267 0.0035 -0.0043 -0.0024 46 FE2 3d0 -0.0039 0.0053 0.0374 0.0560 0.0396 -0.0062 -0.0697 -0.0100 -0.7558 -0.3642 47 FE2 3d0 -0.0040 0.0029 0.0117 0.0190 0.0192 -0.0041 -0.0183 -0.0025 -0.2124 -0.0940 48 FE2 3d0 0.0706 -0.0382 0.0061 -0.0462 0.0102 0.0097 0.0361 -0.0129 -0.0191 -0.0110 49 FE2 3d1+ 0.0040 0.1113 -0.0011 0.0656 -0.0462 0.0203 0.0255 -0.1399 -0.2743 0.2682 50 FE2 3d1+ 0.0025 0.1021 -0.0026 0.0371 -0.0315 0.0053 0.0179 -0.0770 -0.0725 0.0697 51 FE2 3d1+ 0.0238 0.2024 -0.0040 0.0250 -0.0329 -0.0270 0.0251 -0.0340 0.0111 -0.0222 52 FE2 3d2+ 0.0038 0.0691 -0.0091 -0.0385 0.0076 0.0101 0.0253 -0.1316 0.3703 -0.5460 53 FE2 3d2+ 0.0050 0.0653 -0.0043 -0.0207 0.0079 0.0040 0.0088 -0.0730 0.0972 -0.1317 54 FE2 3d2+ -0.0215 0.0209 -0.0001 0.0092 -0.0029 0.0049 -0.0083 -0.0414 0.0002 0.0359 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0002 0.0009 0.0004 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0017 -0.0001 -0.0008 0.0002 -0.0003 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0008 0.0009 0.0012 0.0006 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0003 0.0000 0.0000 0.0022 0.0002 -0.0003 -0.0002 59 H1 1s 0.0236 -0.0092 -0.0053 -0.1164 -0.0917 -0.1514 -0.0669 0.0641 -0.0142 -0.0167 60 H1 1s -0.0318 -0.0630 0.0001 -0.0507 -0.0331 -0.0571 -0.0385 0.0218 -0.0082 -0.0282 61 H23 1s 0.0451 -0.0012 0.0017 -0.0789 -0.2132 0.2070 -0.0737 -0.0667 -0.0165 0.0065 62 H23 1s -0.0550 0.0613 -0.0018 -0.0274 -0.0950 0.0831 -0.0395 -0.0258 -0.0011 0.0266 63 O1 1s -0.1016 0.0436 0.0129 0.0138 -0.0122 -0.0489 -0.0139 0.0223 -0.0059 -0.0309 64 O1 1s 0.1161 -0.1042 -0.0353 -0.0329 0.0487 0.1037 0.0186 -0.0375 0.0073 0.0539 65 O1 2px 0.0043 -0.0057 -0.0244 -0.2404 -0.1923 -0.3214 -0.1443 0.1405 -0.0268 -0.0376 66 O1 2px 0.0177 0.0302 -0.0041 -0.1905 -0.1541 -0.2701 -0.1231 0.1173 -0.0271 -0.0437 67 O1 2px 0.0337 0.0838 0.0203 -0.0211 -0.0166 -0.0593 -0.0074 0.0239 -0.0013 -0.0018 68 O1 2pz 0.0210 0.0214 -0.0383 0.1158 0.1297 0.1836 -0.3371 0.3573 0.0571 0.0211 69 O1 2pz 0.0211 0.0454 -0.0288 0.0996 0.1016 0.1460 -0.2665 0.2892 0.0511 0.0233 70 O1 2pz -0.1280 -0.1116 0.0157 0.0733 0.0599 0.0431 -0.1947 0.0353 0.0229 0.0403 71 O1 3d0 -0.0016 -0.0005 -0.0010 0.0044 0.0040 0.0074 0.0058 -0.0061 0.0008 0.0008 72 O1 3d1+ -0.0014 -0.0028 0.0012 0.0011 0.0011 0.0025 0.0018 -0.0010 0.0003 0.0023 73 O1 3d2+ 0.0038 -0.0022 0.0010 -0.0085 -0.0050 -0.0098 -0.0039 0.0034 -0.0012 -0.0018 74 O23 1s -0.2075 -0.0183 0.0109 -0.0008 0.0129 0.0493 -0.0091 -0.0207 -0.0063 0.0257 75 O23 1s 0.2388 0.0721 -0.0504 0.0368 -0.0182 -0.1050 0.0226 0.0352 0.0214 -0.0427 76 O23 2px -0.0023 -0.0221 0.0393 0.6099 -0.1816 -0.3955 0.1459 0.2052 0.0765 -0.0582 77 O23 2px -0.0129 0.0112 0.0177 0.5013 -0.1591 -0.3344 0.1195 0.1738 0.0741 -0.0506 78 O23 2px -0.0187 0.1941 -0.0165 0.1209 -0.0826 -0.0813 0.0280 0.0409 0.0247 0.0408 79 O23 2py -0.0013 0.0210 0.0059 -0.1669 0.6183 -0.2779 0.0935 0.0467 -0.0094 0.0136 80 O23 2py -0.0206 0.0409 -0.0183 -0.1432 0.4949 -0.2274 0.0870 0.0380 -0.0037 0.0031 81 O23 2py -0.0311 -0.0075 -0.0364 -0.0512 0.0656 -0.0323 -0.0022 0.0057 -0.0002 -0.0245 82 O23 2pz 0.0266 -0.0334 -0.0830 0.2015 0.1025 -0.2074 -0.5185 -0.4955 0.0780 0.0347 83 O23 2pz 0.0271 -0.0571 -0.0564 0.1643 0.0900 -0.1694 -0.4160 -0.3996 0.0658 0.0247 84 O23 2pz -0.2005 0.2223 0.0061 0.1408 0.0805 -0.0673 -0.3546 -0.0860 0.0479 -0.0095 85 O23 3d2- 0.0067 0.0009 0.0025 -0.0048 -0.0102 0.0126 -0.0036 -0.0044 -0.0015 0.0010 86 O23 3d1- 0.0017 -0.0032 -0.0017 0.0012 -0.0028 0.0021 -0.0015 -0.0002 -0.0012 0.0017 87 O23 3d0 -0.0028 0.0010 -0.0021 0.0026 0.0088 -0.0094 0.0072 0.0071 0.0004 -0.0005 88 O23 3d1+ 0.0016 -0.0004 -0.0013 -0.0026 0.0013 0.0021 -0.0021 -0.0017 -0.0003 0.0000 89 O23 3d2+ -0.0039 -0.0008 -0.0013 0.0012 0.0080 -0.0040 0.0023 0.0006 0.0001 -0.0002 90 N12 1s -0.0328 0.0075 -0.0046 -0.0105 -0.0036 -0.0020 0.0107 -0.0031 -0.0039 -0.0064 91 N12 2px 0.0765 -0.0158 0.0049 0.0253 0.0112 0.0074 -0.0257 0.0110 0.0087 0.0221 92 N12 2px 0.0529 -0.0404 0.0191 0.0317 0.0122 -0.0039 -0.0441 0.0069 0.0088 0.0456 93 N12 2py 0.1327 -0.0284 0.0104 0.0461 0.0163 0.0062 -0.0440 0.0110 0.0154 0.0322 94 N12 2py 0.0995 0.0004 0.0278 0.0541 0.0198 0.0115 -0.0627 0.0160 0.0179 0.0547 95 N12 2pz 0.1061 -0.0221 0.0272 0.0318 0.0124 0.0064 -0.0374 0.0086 0.0132 0.0295 96 N12 2pz 0.1465 -0.0428 0.0016 0.0532 0.0312 0.0062 -0.0533 0.0137 0.0172 0.0504 97 N3 1s -0.0172 -0.0032 -0.0011 0.0029 -0.0062 0.0033 0.0060 0.0071 -0.0008 0.0051 98 N3 2px -0.0463 -0.0069 0.0068 0.0074 -0.0178 0.0084 0.0138 0.0183 -0.0010 0.0112 99 N3 2px -0.0169 -0.0105 -0.0055 0.0060 -0.0204 0.0088 0.0276 0.0215 -0.0005 0.0364 100 N3 2pz 0.0872 0.0148 0.0049 -0.0144 0.0333 -0.0172 -0.0319 -0.0365 0.0042 -0.0361 101 N3 2pz 0.1185 0.0314 -0.0057 -0.0153 0.0478 -0.0241 -0.0383 -0.0539 0.0060 -0.0672 102 N45 1s -0.0876 -0.0686 0.0000 -0.0020 0.0080 0.0037 -0.0162 0.0032 0.0022 0.0005 103 N45 2px 0.2162 0.1685 0.0013 0.0024 -0.0170 -0.0107 0.0419 -0.0123 -0.0005 -0.0036 104 N45 2px 0.1996 0.3006 -0.0013 0.0073 -0.0249 -0.0196 0.0443 0.0154 -0.0028 -0.0053 105 N45 2py 0.3741 0.3063 0.0018 0.0083 -0.0315 -0.0157 0.0716 -0.0073 -0.0085 0.0038 106 N45 2py 0.2943 0.2487 0.0041 -0.0044 -0.0198 -0.0135 0.0635 -0.0236 -0.0084 0.0071 107 N45 2pz -0.3009 -0.2522 -0.0011 -0.0049 0.0224 0.0123 -0.0505 0.0089 0.0113 0.0034 108 N45 2pz -0.3706 -0.2857 -0.0034 -0.0161 0.0508 0.0282 -0.1417 -0.0096 0.0019 -0.0015 109 N6 1s -0.0384 0.0723 -0.0034 0.0065 -0.0045 -0.0042 -0.0063 -0.0060 0.0038 0.0017 110 N6 2px -0.1887 0.3640 -0.0183 0.0308 -0.0218 -0.0204 -0.0344 -0.0257 0.0160 0.0101 111 N6 2px -0.1534 0.4095 -0.0205 0.0339 -0.0235 -0.0258 -0.0396 -0.0192 0.0221 0.0158 112 N6 2pz -0.1299 0.2611 -0.0130 0.0181 -0.0137 -0.0131 -0.0206 -0.0163 0.0164 0.0072 113 N6 2pz -0.1529 0.2848 -0.0140 0.0268 -0.0163 -0.0203 -0.0519 -0.0237 0.0141 0.0037 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9920 0.1586 0.0243 0.0214 0.0209 0.0190 0.0178 0.0171 0.0127 1 FE1 1s -0.0003 -0.0021 -0.0001 0.0224 -0.1099 0.0205 -0.0014 0.0246 0.0093 0.0691 2 FE1 1s -0.0006 -0.0048 -0.0005 0.0604 -0.2925 0.0544 -0.0049 0.0560 0.0223 0.2103 3 FE1 1s -0.0012 -0.0040 0.0004 0.0212 -0.0881 0.0171 0.0038 0.0552 0.0179 -0.0236 4 FE1 1s 0.0065 0.0095 -0.0093 -0.1500 0.6433 -0.0926 -0.0092 -0.2701 -0.0904 -0.3592 5 FE1 1s -0.0154 0.0389 0.0653 1.0367 -0.9558 0.0990 -0.0125 0.3896 -0.0231 -0.1307 6 FE1 1s -0.0033 0.0091 0.0029 0.0120 -0.0320 -0.0024 -0.0030 0.0051 -0.0087 -0.0059 7 FE1 2px -0.0002 0.0018 -0.0001 -0.0006 -0.0019 -0.0093 -0.0081 0.0021 -0.0166 0.0000 8 FE1 2px -0.0013 0.0130 -0.0007 -0.0051 -0.0153 -0.0749 -0.0667 0.0181 -0.1373 -0.0003 9 FE1 2px 0.0022 -0.0024 -0.0012 0.0025 0.0057 0.0239 0.0031 -0.0049 0.0333 0.0009 10 FE1 2px 0.0037 -0.0295 0.0344 0.0003 0.0103 0.0389 0.1863 -0.0598 0.3537 0.0059 11 FE1 2px -0.0159 0.0319 -0.0131 -0.0124 -0.0104 -0.0576 -0.0131 0.0006 -0.0009 -0.0016 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0043 0.0134 -0.0024 0.0005 -0.0057 -0.0011 -0.0077 13 FE1 2pz 0.0001 -0.0031 -0.0004 0.0344 0.1105 -0.0199 0.0039 -0.0468 -0.0090 -0.0663 14 FE1 2pz 0.0001 0.0001 0.0005 -0.0172 -0.0002 -0.0006 -0.0011 0.0110 -0.0008 0.0289 15 FE1 2pz -0.0011 -0.0037 0.0030 0.0768 -0.2028 0.0113 0.0103 0.1349 0.0465 0.0564 16 FE1 2pz 0.0085 -0.0192 -0.0141 -0.1759 0.1654 -0.0167 0.0060 -0.0828 0.0123 0.0670 17 FE1 3d0 -0.0115 -0.0310 0.0092 -0.1555 -0.0831 0.0139 0.0327 0.4097 0.0910 -0.3664 18 FE1 3d0 -0.0051 -0.0037 0.0017 0.1288 0.0811 -0.0111 -0.0444 -0.5265 -0.1237 0.5761 19 FE1 3d0 0.0083 -0.0190 -0.0120 -0.1701 0.1319 0.0113 -0.0049 -0.2084 -0.0107 0.1241 20 FE1 3d1+ -0.2063 -0.6723 -0.0052 0.0046 0.0248 0.0603 -0.0464 -0.0239 0.0108 0.0283 21 FE1 3d1+ -0.0709 -0.2105 -0.0029 -0.0078 -0.0158 -0.0250 0.0685 0.0341 0.0015 -0.0490 22 FE1 3d1+ -0.0367 0.0830 -0.0443 0.0199 -0.0055 -0.0046 -0.1076 0.0354 -0.1740 -0.0075 23 FE1 3d2+ -0.8545 0.1778 -0.0047 0.0007 0.0163 0.0797 -0.0166 0.0141 -0.0404 -0.0037 24 FE1 3d2+ -0.2588 0.0483 0.0027 -0.0025 -0.0118 -0.0601 -0.0095 -0.0118 0.0173 0.0100 25 FE1 3d2+ 0.0100 -0.0314 -0.0409 0.0190 0.0055 0.0358 0.0371 0.0102 0.0557 -0.0327 26 FE1 4f0 0.0000 0.0004 0.0001 -0.0066 -0.0084 0.0015 -0.0006 0.0039 0.0000 0.0046 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0007 0.0021 -0.0023 0.0007 -0.0063 0.0003 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0011 0.0051 0.0000 0.0002 0.0008 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 -0.0001 0.0001 -0.0001 -0.0006 -0.0001 -0.0020 30 FE2 1s 0.0000 0.0019 -0.0029 -0.1375 -0.0201 0.0093 -0.0027 0.0042 0.0061 0.0682 31 FE2 1s -0.0001 0.0038 -0.0071 -0.3748 -0.0522 0.0265 -0.0069 0.0140 0.0195 0.1949 32 FE2 1s 0.0000 0.0029 -0.0026 -0.1037 -0.0194 0.0026 -0.0038 -0.0131 -0.0074 0.0406 33 FE2 1s -0.0031 -0.0091 0.0260 1.2096 0.0763 -0.0642 0.0278 0.0955 -0.0034 -0.6817 34 FE2 1s 0.0162 -0.0443 -0.0687 -1.2984 0.8568 -0.0838 0.0115 -0.3757 0.0395 0.3765 35 FE2 1s 0.0023 -0.0059 -0.0039 -0.0044 0.0270 0.0087 0.0015 0.0042 0.0095 -0.0082 36 FE2 2px 0.0006 0.0002 0.0011 0.0002 -0.0024 -0.0148 0.0056 -0.0051 0.0216 -0.0003 37 FE2 2px 0.0044 0.0017 0.0076 0.0020 -0.0192 -0.1197 0.0456 -0.0419 0.1780 -0.0024 38 FE2 2px 0.0018 -0.0002 -0.0099 -0.0007 0.0065 0.0365 -0.0190 0.0127 -0.0526 0.0010 39 FE2 2px -0.0232 0.0243 -0.0188 0.0041 0.0332 0.2657 -0.1054 0.1126 -0.5080 0.0085 40 FE2 2px 0.0042 -0.0112 0.0772 -0.0025 -0.0069 -0.0399 0.0195 -0.0120 0.0060 0.0079 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0096 -0.0120 0.0029 0.0002 0.0116 0.0035 -0.0082 42 FE2 2pz 0.0002 -0.0007 -0.0004 -0.0786 -0.0970 0.0234 0.0017 0.0939 0.0286 -0.0677 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0111 0.0247 -0.0051 -0.0027 -0.0472 -0.0144 0.0616 44 FE2 2pz 0.0003 -0.0102 -0.0005 0.3287 0.1807 -0.0751 0.0139 -0.0723 -0.0162 -0.0591 45 FE2 2pz 0.0027 -0.0092 -0.0137 -0.1917 0.1811 0.0040 0.0020 -0.0365 0.0198 0.0188 46 FE2 3d0 0.0018 -0.2801 -0.0738 0.0486 -0.1477 0.0078 0.0088 0.2031 0.0070 -0.0824 47 FE2 3d0 0.0006 -0.0717 -0.0189 -0.0386 0.1537 0.0150 -0.0089 -0.2332 0.0116 0.0819 48 FE2 3d0 0.0004 0.0122 0.0296 0.0751 0.0159 -0.0983 0.0008 -0.0665 -0.0332 0.0180 49 FE2 3d1+ -0.0109 0.2101 0.7706 -0.0022 -0.0308 -0.0906 0.0113 0.0213 0.0344 -0.0186 50 FE2 3d1+ -0.0066 0.0542 0.1633 -0.0040 0.0413 0.0676 -0.0066 -0.0562 -0.0011 0.0363 51 FE2 3d1+ -0.0176 0.0295 -0.1074 0.0285 0.0138 0.1527 -0.0524 0.0506 -0.1718 -0.0097 52 FE2 3d2+ -0.0056 -0.4322 0.4193 0.0033 0.0356 0.0812 0.0151 -0.0564 0.1239 0.0234 53 FE2 3d2+ -0.0034 -0.0971 0.0842 0.0009 -0.0515 -0.0923 -0.0055 0.0812 -0.1079 -0.0436 54 FE2 3d2+ 0.0105 -0.0161 -0.0343 -0.0331 0.0065 -0.0102 -0.0167 0.0188 -0.1495 0.0153 55 FE2 4f0 0.0000 0.0002 0.0000 -0.0001 0.0062 -0.0007 0.0000 -0.0068 -0.0017 0.0078 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0002 0.0016 0.0010 0.0012 -0.0021 0.0057 0.0017 57 FE2 4f2+ 0.0001 0.0005 -0.0008 -0.0003 -0.0001 -0.0041 -0.0008 -0.0010 -0.0024 0.0002 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0017 -0.0017 0.0016 -0.0010 0.0002 -0.0022 -0.0017 59 H1 1s -0.0027 0.0156 0.0263 -0.0022 -0.0490 0.0060 -0.3272 -0.2088 0.0938 -0.1393 60 H1 1s -0.0104 0.0282 0.0351 -0.0870 -0.1325 -0.0189 -0.3894 -0.1613 0.1288 -0.0782 61 H23 1s 0.0022 -0.0257 -0.0288 -0.0262 -0.1291 0.0572 0.2771 -0.4210 -0.1996 -0.2763 62 H23 1s 0.0105 -0.0309 -0.0370 -0.1750 -0.3034 0.1393 0.3431 -0.3163 -0.1916 -0.1536 63 O1 1s -0.0158 0.0296 0.0580 0.1148 0.1519 0.0816 -0.2016 -0.1598 0.0379 -0.3640 64 O1 1s 0.0304 -0.0450 -0.0483 -0.0509 -0.0284 -0.0739 0.1551 0.0917 0.0192 -0.0768 65 O1 2px -0.0120 0.0314 0.0902 0.1916 0.3999 0.0866 0.6399 0.2136 -0.2180 0.1616 66 O1 2px -0.0139 0.0378 0.0618 0.0220 -0.0354 -0.0333 -0.1360 -0.0836 0.0142 -0.0509 67 O1 2px 0.0022 0.0056 -0.0117 0.0744 0.0295 -0.0193 -0.0147 -0.0595 -0.0082 -0.0214 68 O1 2pz 0.0392 -0.0514 0.1561 0.3582 -0.2326 0.0907 -0.2598 0.1416 -0.6163 0.0640 69 O1 2pz 0.0384 -0.0517 0.0789 -0.0929 0.1205 -0.0190 0.1626 -0.0770 0.3390 -0.0490 70 O1 2pz 0.0250 -0.0541 0.0388 -0.3710 0.2656 -0.0253 0.1068 -0.1572 0.1314 0.0728 71 O1 3d0 -0.0012 -0.0011 -0.0010 -0.0047 -0.0190 -0.0046 0.0224 0.0464 -0.0144 -0.0233 72 O1 3d1+ 0.0012 -0.0029 0.0056 0.0088 0.0012 0.0009 0.0049 -0.0072 0.0066 0.0069 73 O1 3d2+ -0.0004 0.0020 0.0048 0.0127 0.0193 -0.0040 -0.0418 -0.0551 0.0074 -0.0181 74 O23 1s 0.0162 -0.0350 -0.0585 0.2235 0.2234 -0.1461 0.1916 -0.3575 -0.1628 -0.7465 75 O23 1s -0.0322 0.0566 0.0473 -0.0747 0.0079 0.0548 -0.1280 0.2125 0.0373 -0.1389 76 O23 2px -0.0780 -0.0491 0.0298 -0.2571 -0.5822 -0.7874 0.3959 -0.2549 -0.3055 -0.1190 77 O23 2px -0.0772 -0.0390 0.0174 0.0057 0.1431 0.5569 -0.1556 0.1157 0.1492 0.0230 78 O23 2px 0.0046 -0.0385 -0.0816 -0.0181 0.0181 0.3315 -0.0656 0.0891 0.0561 -0.0006 79 O23 2py 0.0311 0.0870 0.0928 -0.3404 -0.5486 0.8835 0.4017 -0.3559 -0.1350 -0.2434 80 O23 2py 0.0259 0.0944 0.0591 -0.0307 -0.0265 -0.3876 -0.0361 0.1154 -0.0303 0.1055 81 O23 2py -0.0057 0.0406 0.0228 -0.1048 -0.0977 -0.1511 0.0216 0.0824 -0.0003 0.0519 82 O23 2pz -0.0428 0.0840 -0.1373 0.7811 -0.4799 0.0082 0.2544 -0.0764 0.6118 0.1172 83 O23 2pz -0.0433 0.0770 -0.0669 -0.2315 0.2371 -0.0205 -0.1558 0.0240 -0.3474 -0.0655 84 O23 2pz -0.0176 0.0242 -0.0958 -0.7166 0.5403 -0.0320 -0.1066 -0.2035 -0.1220 0.0903 85 O23 3d2- 0.0016 -0.0015 -0.0040 0.0217 0.0314 0.0054 0.0364 -0.0963 -0.0374 -0.0318 86 O23 3d1- -0.0002 -0.0027 0.0047 -0.0150 0.0001 0.0128 0.0028 0.0069 0.0047 -0.0131 87 O23 3d0 0.0013 0.0018 0.0016 -0.0052 -0.0276 0.0071 -0.0162 0.0784 0.0373 -0.0370 88 O23 3d1+ 0.0027 -0.0012 0.0021 -0.0109 -0.0045 -0.0117 0.0094 0.0059 0.0175 -0.0108 89 O23 3d2+ 0.0022 0.0028 0.0034 -0.0129 -0.0101 0.0186 -0.0065 0.0503 0.0135 0.0278 90 N12 1s -0.0032 0.0077 -0.0017 0.0144 -0.0339 -0.0046 -0.0024 0.0080 -0.0093 0.0305 91 N12 2px 0.0033 -0.0275 0.0036 -0.0323 0.0753 0.0048 0.0182 -0.0132 0.0368 -0.0759 92 N12 2px 0.0331 -0.0609 0.0146 -0.0526 0.0742 0.0011 0.0082 -0.0400 0.0094 -0.0002 93 N12 2py 0.0248 -0.0391 0.0050 -0.0566 0.1333 0.0167 0.0118 -0.0203 0.0316 -0.1271 94 N12 2py 0.0265 -0.0701 -0.0085 -0.0677 0.1187 0.0123 0.0454 -0.0594 0.0415 -0.0171 95 N12 2pz 0.0123 -0.0342 0.0040 -0.0323 0.1028 0.0044 0.0079 -0.0598 0.0163 -0.0537 96 N12 2pz 0.0274 -0.0584 0.0124 -0.0670 0.1314 0.0074 0.0448 -0.0006 0.0532 -0.0743 97 N3 1s 0.0042 -0.0102 0.0010 0.0082 -0.0132 0.0153 0.0023 0.0004 0.0151 0.0193 98 N3 2px 0.0141 -0.0231 0.0022 0.0208 -0.0281 0.0366 0.0032 -0.0158 0.0318 0.0615 99 N3 2px 0.0255 -0.0549 0.0026 0.0391 -0.0440 0.0275 0.0302 0.0230 0.0369 -0.0040 100 N3 2pz -0.0290 0.0644 -0.0043 -0.0361 0.0670 -0.0707 -0.0199 -0.0097 -0.0763 -0.0822 101 N3 2pz -0.0520 0.1088 -0.0125 -0.0462 0.0686 -0.0750 -0.0562 0.0227 -0.0884 -0.0453 102 N45 1s 0.0008 -0.0001 0.0229 -0.0506 0.0079 -0.0172 0.0054 -0.0163 0.0152 0.0519 103 N45 2px -0.0021 0.0001 -0.0617 0.1122 -0.0154 0.0303 -0.0171 0.0407 -0.0589 -0.1065 104 N45 2px -0.0059 0.0166 -0.1063 0.1002 -0.0120 0.0406 -0.0031 0.0085 0.0298 -0.0328 105 N45 2py -0.0021 0.0040 -0.1066 0.1966 -0.0205 0.0624 -0.0151 0.0520 -0.0496 -0.1805 106 N45 2py 0.0002 -0.0007 -0.0962 0.1333 -0.0229 0.0033 -0.0167 0.0284 -0.0902 -0.0442 107 N45 2pz 0.0011 0.0010 0.0891 -0.1436 0.0102 -0.0377 0.0132 -0.0301 0.0470 0.1413 108 N45 2pz 0.0061 -0.0063 0.1194 -0.2684 0.0651 -0.1359 0.0214 -0.1083 0.0396 0.1163 109 N6 1s -0.0009 0.0017 -0.0234 -0.0244 0.0078 0.0163 -0.0077 -0.0007 -0.0190 0.0251 110 N6 2px -0.0033 0.0091 -0.1242 -0.1099 0.0298 0.0711 -0.0316 -0.0015 -0.0816 0.1015 111 N6 2px -0.0030 0.0096 -0.1578 -0.0922 0.0243 0.0505 -0.0191 0.0095 -0.0564 0.0296 112 N6 2pz -0.0014 0.0063 -0.0885 -0.0688 0.0120 0.0381 -0.0184 0.0079 -0.0542 0.0673 113 N6 2pz -0.0038 0.0138 -0.1090 -0.1099 0.0426 0.0504 -0.0238 -0.0186 -0.0651 0.0494 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0571 -0.0724 0.0440 -0.0341 -0.0264 -0.0308 0.1486 0.0012 -0.0274 0.0026 2 FE1 1s -0.1547 -0.2303 0.1354 -0.1154 -0.0915 -0.1125 0.5131 0.0141 -0.1137 0.0123 3 FE1 1s -0.0698 0.0355 -0.0028 0.0392 0.0373 0.0638 -0.1637 -0.0443 0.1062 -0.0171 4 FE1 1s 0.6076 0.7272 -0.4622 0.1934 0.1885 0.1746 -1.4946 0.1831 0.0019 0.0229 5 FE1 1s -0.9669 0.0040 0.3024 -0.4580 -0.4635 -0.8549 -1.8294 0.8659 -1.1451 0.1512 6 FE1 1s -0.0417 0.0677 -0.0085 -0.0396 -0.0330 -0.0514 -0.1987 0.0773 -0.0954 0.0110 7 FE1 2px -0.0111 -0.0141 -0.0326 0.0153 0.0170 -0.0290 0.0049 0.0363 0.0300 0.0268 8 FE1 2px -0.0972 -0.1245 -0.2906 0.1413 0.1580 -0.2751 0.0465 0.3439 0.2944 0.2608 9 FE1 2px 0.0547 0.0771 0.1733 -0.1044 -0.1170 0.2183 -0.0417 -0.3137 -0.2890 -0.2641 10 FE1 2px 0.1301 0.1397 0.3219 -0.2751 -0.3563 0.4789 -0.0477 -0.5215 -0.3688 -0.1201 11 FE1 2px -0.0131 0.0257 0.0550 0.0850 -0.1313 -0.0836 -0.0236 -0.1863 -0.0309 -0.1019 12 FE1 2pz -0.0226 -0.0396 0.0241 -0.0198 -0.0147 -0.0184 -0.0352 0.0220 -0.0335 0.0046 13 FE1 2pz -0.1954 -0.3497 0.2137 -0.1830 -0.1375 -0.1750 -0.3327 0.2129 -0.3346 0.0469 14 FE1 2pz 0.1547 0.2448 -0.1560 0.1383 0.1034 0.1344 0.3005 -0.1712 0.2880 -0.0391 15 FE1 2pz 0.0451 0.2368 -0.1305 0.2743 0.2190 0.3617 1.1363 -0.5463 0.6369 -0.1280 16 FE1 2pz 0.2079 -0.1677 0.0005 0.1523 0.1145 0.2080 0.5242 -0.2544 0.3317 -0.0458 17 FE1 3d0 -0.1395 -0.1426 0.0834 0.0863 0.0270 0.0590 0.0410 -0.1086 0.1642 -0.0414 18 FE1 3d0 0.3249 0.2903 -0.1795 -0.1944 -0.0910 -0.1754 -0.1281 0.3187 -0.5018 0.1172 19 FE1 3d0 0.0876 -0.0628 0.0083 -0.1532 -0.0165 0.0719 -0.2342 0.1233 -0.1563 0.0608 20 FE1 3d1+ 0.0172 0.0674 0.0695 0.3263 -0.3456 -0.2465 -0.0043 0.0668 0.1143 -0.0864 21 FE1 3d1+ -0.0203 -0.1058 -0.0993 -0.5954 0.6318 0.5778 0.0263 -0.0312 -0.2353 0.2407 22 FE1 3d1+ -0.0051 0.0173 -0.0672 0.1421 0.1406 -0.2864 -0.0164 0.0656 0.0958 -0.0180 23 FE1 3d2+ -0.0281 -0.0760 -0.1649 -0.0381 -0.2653 0.3691 0.0134 0.1928 0.0503 -0.0745 24 FE1 3d2+ 0.0331 0.1061 0.2193 0.1032 0.3921 -0.7525 -0.0364 -0.4249 -0.0802 0.1063 25 FE1 3d2+ 0.0371 0.0407 0.0617 -0.0305 0.0879 -0.0620 -0.0253 -0.1011 -0.0018 0.0289 26 FE1 4f0 0.0264 0.0281 -0.0201 0.0037 -0.0011 -0.0058 0.0104 0.0208 -0.0493 0.0100 27 FE1 4f1+ -0.0070 -0.0036 0.0029 0.0136 0.0025 0.0087 0.0007 0.0036 -0.0264 0.0322 28 FE1 4f2+ 0.0008 -0.0010 -0.0058 -0.0047 0.0028 -0.0053 -0.0015 -0.0078 0.0053 0.0030 29 FE1 4f3+ 0.0015 0.0039 -0.0018 -0.0027 -0.0019 -0.0031 0.0058 0.0046 -0.0124 0.0016 30 FE2 1s 0.0511 -0.0782 0.0141 0.0395 0.0240 0.0189 -0.1338 -0.0030 0.0036 0.0014 31 FE2 1s 0.1449 -0.2642 0.0529 0.1384 0.0854 0.0707 -0.4678 -0.0200 0.0231 0.0007 32 FE2 1s 0.0490 0.0888 -0.0366 -0.0574 -0.0399 -0.0447 0.1583 0.0460 -0.0518 0.0142 33 FE2 1s -0.6986 0.7206 -0.1080 -0.2187 -0.1260 -0.0818 1.3179 -0.1663 0.1832 -0.0934 34 FE2 1s 1.0472 -0.6398 -0.0627 0.5010 0.4506 0.8129 1.8596 -0.8826 1.0724 -0.1135 35 FE2 1s 0.0312 0.0112 -0.0229 0.0377 0.0366 0.0521 0.1950 -0.0772 0.1037 -0.0148 36 FE2 2px -0.0044 -0.0116 -0.0325 -0.0010 -0.0272 -0.0072 -0.0057 -0.0471 -0.0156 0.0219 37 FE2 2px -0.0368 -0.1028 -0.2855 -0.0100 -0.2490 -0.0676 -0.0525 -0.4448 -0.1485 0.2163 38 FE2 2px 0.0243 0.0662 0.1856 0.0031 0.1934 0.0594 0.0469 0.4084 0.1531 -0.2017 39 FE2 2px 0.0454 0.1382 0.3986 0.0934 0.4770 -0.0552 0.0614 0.5996 0.1825 -0.1998 40 FE2 2px -0.0151 0.0314 0.0757 0.0398 0.0636 0.0596 0.0277 0.1956 0.0700 0.0808 41 FE2 2pz -0.0303 0.0380 -0.0079 -0.0163 -0.0082 -0.0110 -0.0339 0.0182 -0.0209 0.0033 42 FE2 2pz -0.2586 0.3326 -0.0691 -0.1493 -0.0751 -0.1046 -0.3170 0.1765 -0.2076 0.0318 43 FE2 2pz 0.1853 -0.2154 0.0391 0.1085 0.0538 0.0747 0.2767 -0.1395 0.1702 -0.0253 44 FE2 2pz 0.1941 -0.4946 0.1434 0.3194 0.1724 0.3045 1.1783 -0.5503 0.6103 -0.1205 45 FE2 2pz 0.2213 -0.0179 -0.0766 0.1361 0.1332 0.2110 0.5452 -0.2537 0.3158 -0.0420 46 FE2 3d0 0.3707 -0.0153 -0.0690 0.0063 -0.0465 -0.0785 0.0120 0.1438 -0.2819 0.0526 47 FE2 3d0 -0.7303 -0.0012 0.1411 0.0769 0.1458 0.2274 0.0253 -0.3843 0.6984 -0.1262 48 FE2 3d0 -0.0664 -0.0368 0.0716 -0.0143 -0.0907 -0.0521 0.4207 -0.0736 0.0315 -0.0371 49 FE2 3d1+ 0.1240 -0.0211 -0.0534 -0.2055 -0.0248 -0.1309 -0.0219 0.0855 0.1067 -0.3244 50 FE2 3d1+ -0.2396 0.0140 0.0450 0.3494 0.0888 0.2257 0.0370 -0.1466 -0.1557 0.5626 51 FE2 3d1+ 0.0054 0.0316 0.0421 0.1447 0.1454 -0.1259 -0.0069 0.1237 -0.0015 0.0152 52 FE2 3d2+ -0.1502 -0.0444 -0.0922 0.2220 0.1872 0.0527 0.0315 0.0138 -0.1958 -0.2296 53 FE2 3d2+ 0.2795 0.0565 0.1016 -0.4228 -0.3327 -0.1539 -0.0627 0.0195 0.4095 0.4451 54 FE2 3d2+ 0.0071 0.0303 0.1261 -0.1051 0.0161 0.1086 0.0228 -0.0015 0.0379 0.0126 55 FE2 4f0 0.0049 0.0024 -0.0034 -0.0105 -0.0086 -0.0122 -0.0207 0.0195 -0.0416 0.0111 56 FE2 4f1+ 0.0038 0.0015 0.0097 0.0123 -0.0067 0.0045 0.0069 0.0341 0.0078 0.0093 57 FE2 4f2+ 0.0040 0.0009 0.0144 0.0040 0.0087 0.0137 0.0132 0.0191 0.0116 0.0095 58 FE2 4f3+ 0.0050 -0.0015 0.0039 0.0046 0.0096 0.0053 0.0058 0.0027 0.0136 -0.0090 59 H1 1s 0.0168 -0.0214 0.1183 0.0492 -0.0328 0.0604 0.0298 0.0675 -0.0251 0.0331 60 H1 1s 0.0302 -0.0070 0.0826 0.0423 -0.0052 0.0177 0.0240 0.0599 -0.0140 -0.0250 61 H23 1s 0.0084 -0.1413 -0.0311 -0.1034 0.0005 -0.0801 0.0189 -0.0728 0.0757 -0.0595 62 H23 1s 0.0342 -0.1094 -0.0412 -0.0339 0.0051 -0.0191 0.0067 -0.0508 -0.0297 0.0328 63 O1 1s 0.2199 0.0951 0.6279 0.1164 -0.0327 0.0734 0.0118 -0.0214 -0.0546 0.3372 64 O1 1s 0.0814 0.0209 0.1591 0.0110 0.0246 0.1050 0.0351 0.0359 -0.0460 0.2893 65 O1 2px 0.0114 0.0370 0.1990 0.1371 -0.0845 -0.0282 -0.0060 0.0069 -0.0144 0.1187 66 O1 2px -0.0435 0.0175 -0.1840 -0.0577 0.0146 -0.1361 -0.0410 -0.1347 0.0801 -0.0992 67 O1 2px -0.0149 -0.0184 -0.2201 -0.0940 0.0013 -0.0524 -0.0057 -0.0334 0.0001 -0.0158 68 O1 2pz -0.0413 -0.0859 -0.0539 0.0886 0.0196 0.1956 -0.1749 -0.3020 0.0146 0.0440 69 O1 2pz 0.0195 0.0766 0.0472 -0.1819 0.0453 -0.1110 0.3842 0.5338 0.0193 0.0916 70 O1 2pz 0.1652 -0.0266 0.0515 -0.0995 0.2254 0.1874 0.4764 0.5140 0.2723 0.1486 71 O1 3d0 0.0483 0.0563 0.0329 -0.0812 0.0648 -0.0465 -0.0071 -0.0781 0.0452 -0.0121 72 O1 3d1+ 0.0184 0.0041 0.0080 -0.0254 0.0865 0.0618 0.3269 0.2473 0.1738 0.2485 73 O1 3d2+ -0.0058 -0.0046 0.0723 0.0585 -0.0486 0.0117 0.0167 0.0461 -0.0069 0.0602 74 O23 1s 0.1110 -0.5022 -0.5100 0.0335 0.0379 -0.0526 -0.0015 0.0463 -0.1434 -0.2986 75 O23 1s 0.0774 -0.1135 -0.1458 0.0969 -0.0170 -0.0589 0.0344 -0.0057 -0.1700 -0.2481 76 O23 2px -0.0452 0.1960 0.3571 0.2391 -0.0427 0.2007 0.0380 0.0824 -0.1039 -0.0479 77 O23 2px 0.0961 -0.2349 -0.4051 -0.3402 0.0762 -0.4702 -0.0389 -0.2150 0.2079 0.1459 78 O23 2px 0.0456 -0.2132 -0.3368 -0.2626 0.1404 -0.1923 -0.0485 -0.1589 0.0861 0.1618 79 O23 2py 0.0451 0.0914 -0.0417 0.0371 -0.0690 -0.1417 0.0217 -0.0454 0.0377 0.1675 80 O23 2py -0.0416 -0.1058 0.1240 0.1138 -0.0474 0.0875 0.0112 -0.0125 -0.0470 -0.2155 81 O23 2py -0.0191 -0.1218 0.0038 0.1221 -0.0267 0.0193 -0.0161 0.0157 -0.0294 -0.1091 82 O23 2pz 0.1168 -0.0853 0.0748 0.2350 0.1877 0.0595 -0.3024 0.0551 0.4181 -0.1089 83 O23 2pz -0.1170 0.1141 -0.0593 -0.2710 -0.3306 -0.2255 0.6535 -0.2293 -0.6700 0.0076 84 O23 2pz 0.2991 -0.0281 -0.1596 -0.0774 -0.1784 0.0316 0.7226 -0.6350 -0.1782 -0.1064 85 O23 3d2- -0.0272 -0.0466 0.0317 -0.0022 -0.0343 0.0918 0.0183 0.0172 -0.0170 -0.1821 86 O23 3d1- -0.0567 -0.0116 0.0210 0.0710 0.2599 0.0317 -0.4771 0.2955 0.0421 0.2380 87 O23 3d0 0.0123 0.0520 -0.1021 0.1625 -0.0463 0.0669 0.0398 0.0877 -0.1388 0.0249 88 O23 3d1+ 0.0188 -0.0014 0.0089 -0.0873 -0.2086 0.1348 -0.3156 0.1417 0.3133 0.1058 89 O23 3d2+ -0.0203 0.0716 0.0910 0.2486 -0.0966 0.2073 0.0270 0.1350 -0.2153 -0.1152 90 N12 1s -0.0660 -0.1027 0.0356 -0.0242 -0.0159 -0.0408 0.0206 0.0603 -0.0447 0.0343 91 N12 2px 0.1301 0.1825 -0.0461 0.0099 0.0749 0.1042 -0.0472 -0.1246 0.0647 -0.0443 92 N12 2px 0.0238 -0.0302 -0.1230 -0.1089 0.0152 0.2363 0.0570 0.0579 -0.0807 0.0721 93 N12 2py 0.2151 0.3019 -0.1244 0.0590 0.0350 0.1996 -0.0788 -0.1702 0.1405 -0.1067 94 N12 2py 0.0993 0.0451 -0.0187 -0.1496 0.1254 0.2657 0.0747 0.0849 -0.0705 0.1144 95 N12 2pz 0.2053 0.2873 -0.1120 0.0339 0.0653 0.1454 -0.0717 -0.1436 0.0750 -0.0702 96 N12 2pz 0.0792 0.0604 -0.0622 -0.1132 0.0283 0.2359 0.1208 0.0695 -0.1118 0.0930 97 N3 1s -0.0124 -0.0287 0.0405 -0.0395 -0.0312 -0.0111 -0.0037 -0.0218 0.0003 -0.0322 98 N3 2px -0.0098 -0.0312 0.0647 -0.0752 -0.0772 -0.0181 -0.0029 -0.0361 0.0040 -0.0652 99 N3 2px -0.0262 -0.0363 -0.0065 -0.1073 0.0467 0.1624 0.0079 0.0942 -0.1276 0.0955 100 N3 2pz 0.0589 0.1180 -0.1596 0.2142 0.1093 -0.0512 -0.0034 0.0844 0.0270 0.1123 101 N3 2pz 0.0286 0.0766 0.0026 0.1611 -0.0601 -0.3735 0.0164 -0.1328 0.1809 -0.1813 102 N45 1s 0.0655 -0.1078 0.0017 0.0462 -0.0097 0.0262 -0.0031 -0.0556 0.0162 0.0506 103 N45 2px -0.0982 0.1949 0.0139 -0.1086 0.0080 -0.0634 0.0110 0.1072 -0.0153 -0.1243 104 N45 2px -0.0584 0.0112 -0.0919 0.0402 -0.0034 -0.0931 -0.0129 0.0426 -0.0536 0.0029 105 N45 2py -0.2128 0.3251 -0.0059 -0.1251 0.0526 -0.0814 0.0278 0.1841 -0.0781 -0.1966 106 N45 2py -0.0877 0.0938 0.0542 -0.0909 -0.0335 -0.0097 -0.0071 -0.0020 -0.0611 -0.0434 107 N45 2pz 0.2096 -0.2834 -0.0081 0.1302 -0.0248 0.0671 -0.0239 -0.1385 0.0073 0.1691 108 N45 2pz 0.0472 -0.0574 0.0349 -0.0618 -0.0938 0.0230 0.1724 -0.0275 0.0016 0.0316 109 N6 1s 0.0395 -0.0435 0.0318 0.0097 0.0409 0.0043 0.0039 0.0217 0.0250 -0.0595 110 N6 2px 0.1367 -0.1491 0.1139 0.0386 0.1657 0.0125 0.0077 0.0886 0.0819 -0.2611 111 N6 2px 0.0764 -0.0514 -0.0026 0.0110 0.0312 0.0213 0.0090 -0.0345 -0.0347 -0.0160 112 N6 2pz 0.1313 -0.1131 0.0805 0.0210 0.1047 0.0050 0.0009 0.0765 0.0524 -0.1811 113 N6 2pz 0.0432 -0.0281 0.0146 0.0228 0.0161 -0.0489 0.0722 0.0197 -0.0438 -0.0261 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0038 0.0033 0.0031 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0008 0.0071 0.1277 0.0603 -0.0046 -0.0088 0.0019 -0.0122 -0.0120 0.0674 2 FE1 1s -0.0073 0.0246 0.4898 0.2052 -0.0182 -0.0421 0.0075 -0.0503 -0.0499 0.2633 3 FE1 1s 0.0204 -0.0040 -0.2984 -0.0153 0.0123 0.0662 -0.0051 0.0415 0.0441 -0.1484 4 FE1 1s -0.0858 -0.1695 -1.2695 -1.0821 0.0138 -0.7288 -0.0954 -0.3236 -0.2336 -0.4328 5 FE1 1s -0.3211 -0.1142 0.8594 1.1414 0.0100 1.3819 0.2579 -0.8852 -0.0434 0.9915 6 FE1 1s -0.0344 -0.0234 0.0082 -0.0475 0.0020 0.0323 0.0119 -0.0234 0.0192 0.0841 7 FE1 2px -0.0297 0.0161 -0.0022 0.0020 -0.0061 -0.0001 -0.0097 -0.0060 0.0267 -0.0130 8 FE1 2px -0.2974 0.1596 -0.0219 0.0199 -0.0546 -0.0022 -0.1052 -0.0666 0.2919 -0.1443 9 FE1 2px 0.3259 -0.1849 0.0241 -0.0276 0.0776 0.0002 0.1214 0.0797 -0.3572 0.1789 10 FE1 2px 0.1791 0.5998 -0.1036 -0.0182 0.1829 -0.0786 -0.1238 -0.1348 0.3730 -0.0952 11 FE1 2px -0.1531 -0.1472 0.0372 0.0350 -0.0465 0.0548 -0.0386 0.0478 -0.0106 -0.0707 12 FE1 2pz -0.0067 -0.0075 -0.0087 0.0444 -0.0001 -0.0185 0.0011 -0.0005 -0.0047 -0.0251 13 FE1 2pz -0.0695 -0.0753 -0.0742 0.4668 -0.0008 -0.1933 0.0109 -0.0086 -0.0493 -0.2589 14 FE1 2pz 0.0624 0.0803 0.1195 -0.5486 0.0016 0.2454 -0.0126 0.0090 0.0687 0.3391 15 FE1 2pz 0.0642 -0.0479 -0.2599 -0.4766 0.0020 -0.4234 0.0147 -0.0158 -0.1024 -0.4389 16 FE1 2pz 0.0961 0.0476 -0.1800 0.1115 -0.0067 -0.2876 -0.0326 0.2633 0.0124 -0.2558 17 FE1 3d0 0.0181 -0.0103 -0.0673 -0.0046 -0.0003 0.0804 0.0032 0.0429 0.0170 0.0004 18 FE1 3d0 -0.0652 0.0211 0.1539 0.0056 0.0060 -0.2008 -0.0070 -0.1074 -0.0276 0.0261 19 FE1 3d0 0.1571 0.1688 0.0337 0.1965 0.0123 0.2444 -0.0755 0.2561 0.1804 0.2109 20 FE1 3d1+ 0.0041 0.0872 -0.0083 0.0000 0.0312 -0.0114 0.0099 0.0103 -0.0724 0.0681 21 FE1 3d1+ 0.0918 -0.1334 -0.0120 -0.0341 -0.1461 0.0149 -0.0100 -0.0185 0.1548 -0.1616 22 FE1 3d1+ 0.0183 -0.2880 0.0084 -0.0687 0.0646 0.0205 0.0046 0.1082 -0.3628 0.0823 23 FE1 3d2+ -0.0509 0.0163 0.0095 -0.0014 0.0102 -0.0030 0.0593 0.0278 -0.1370 0.1072 24 FE1 3d2+ 0.0499 -0.0675 -0.0021 0.0261 0.0169 0.0138 -0.1469 -0.0660 0.3324 -0.2555 25 FE1 3d2+ -0.1318 -0.0773 -0.0180 -0.1101 0.0486 0.0084 0.0836 0.0682 -0.2812 0.1083 26 FE1 4f0 -0.0253 -0.0093 0.0031 -0.0858 0.0083 0.0192 -0.0092 0.0175 0.1181 0.6615 27 FE1 4f1+ 0.0506 -0.0409 -0.0001 0.0162 -0.0574 0.0112 0.0083 -0.0023 0.0384 -0.1039 28 FE1 4f2+ -0.0299 0.0165 0.0000 0.0048 0.0378 0.0023 -0.0196 -0.0083 0.0467 -0.0491 29 FE1 4f3+ -0.0075 -0.0081 -0.0172 0.0027 -0.0004 -0.0371 -0.0027 -0.0170 -0.0015 0.0704 30 FE2 1s 0.0037 0.0157 0.0950 -0.0196 -0.0036 -0.0882 0.0117 0.0942 0.0293 -0.0208 31 FE2 1s 0.0163 0.0618 0.3700 -0.0770 -0.0150 -0.3429 0.0453 0.3636 0.1101 -0.0978 32 FE2 1s -0.0185 -0.0425 -0.2415 0.0449 0.0129 0.2123 -0.0264 -0.1872 -0.0389 0.1326 33 FE2 1s -0.0656 -0.1902 -0.9752 0.2497 -0.0007 0.1874 -0.1338 -1.4209 -0.6899 -0.4174 34 FE2 1s 0.3810 0.2624 0.1909 -0.8188 -0.0247 -1.2148 -0.1426 1.6053 0.3881 -0.8115 35 FE2 1s 0.0313 0.0196 -0.0206 -0.0095 -0.0019 -0.0106 -0.0240 -0.0111 -0.0326 -0.0803 36 FE2 2px -0.0137 0.0223 -0.0050 -0.0018 0.0051 0.0045 0.0333 0.0007 -0.0050 -0.0080 37 FE2 2px -0.1362 0.2204 -0.0495 -0.0169 0.0653 0.0461 0.3547 0.0086 -0.0553 -0.0864 38 FE2 2px 0.1592 -0.2480 0.0556 0.0200 -0.0643 -0.0558 -0.4237 -0.0123 0.0679 0.1114 39 FE2 2px -0.2691 0.0304 0.0143 0.0172 0.0333 0.0835 -0.3881 0.2531 -0.4307 -0.0867 40 FE2 2px -0.0167 0.0346 -0.0005 0.0151 0.1006 -0.0059 0.3497 -0.0890 0.1416 -0.0461 41 FE2 2pz -0.0022 0.0015 0.0140 -0.0145 0.0005 0.0309 -0.0066 -0.0387 -0.0114 -0.0068 42 FE2 2pz -0.0230 0.0121 0.1310 -0.1461 0.0050 0.3314 -0.0713 -0.4242 -0.1233 -0.0737 43 FE2 2pz 0.0147 -0.0197 -0.1675 0.1789 -0.0045 -0.3922 0.0833 0.5042 0.1522 0.1084 44 FE2 2pz 0.0658 -0.0138 0.0130 -0.1280 -0.0128 -0.3093 0.0535 0.2820 0.0121 -0.5269 45 FE2 2pz 0.0997 0.0668 0.0456 -0.3194 -0.0027 -0.1307 -0.0712 0.0638 -0.0384 -0.2321 46 FE2 3d0 -0.0705 -0.0391 -0.0656 -0.0221 0.0148 0.0900 -0.0001 0.0438 0.0826 0.0285 47 FE2 3d0 0.1641 0.0849 0.1305 0.0683 -0.0355 -0.2290 -0.0103 -0.1346 -0.2122 -0.0987 48 FE2 3d0 -0.0821 -0.0805 0.0156 -0.1002 0.0250 0.1370 0.1783 0.1919 0.1358 -0.1592 49 FE2 3d1+ 0.0974 0.0596 0.0047 0.0018 -0.0686 0.0026 -0.0448 0.0543 -0.0700 -0.0581 50 FE2 3d1+ -0.2325 -0.0987 0.0082 0.0081 0.2460 -0.0265 0.1947 -0.1588 0.1812 0.1431 51 FE2 3d1+ -0.2598 0.0152 -0.0343 -0.0406 -0.0718 0.1265 0.0227 0.1792 -0.3425 -0.1442 52 FE2 3d2+ -0.0644 -0.0095 -0.0060 -0.0043 -0.0370 -0.0225 -0.0955 -0.0449 0.0951 0.0992 53 FE2 3d2+ 0.1242 0.0352 0.0084 0.0104 0.1384 0.0629 0.2902 0.1006 -0.2157 -0.2472 54 FE2 3d2+ -0.0290 0.0403 0.0412 0.0384 0.0459 -0.1091 -0.0709 -0.1230 0.2607 0.1696 55 FE2 4f0 -0.0018 -0.0001 -0.0009 -0.0099 -0.0092 0.0267 0.0133 -0.0090 0.0220 0.0255 56 FE2 4f1+ 0.0433 -0.0329 0.0023 -0.0046 -0.0380 0.0143 -0.0041 0.0113 0.0119 -0.0104 57 FE2 4f2+ 0.0200 -0.0341 0.0018 0.0049 -0.0278 -0.0258 -0.0382 0.0135 0.0387 0.0509 58 FE2 4f3+ -0.0049 -0.0033 -0.0193 0.0228 0.0071 -0.0563 -0.0188 0.0012 -0.0177 0.0012 59 H1 1s 0.1703 -0.1544 -0.1226 -0.0315 -0.0212 0.1389 0.0043 0.0480 0.0574 -0.0295 60 H1 1s 0.0942 -0.0946 0.1140 -0.0473 -0.0466 -0.0034 0.0202 0.0300 0.0240 0.0027 61 H23 1s -0.1823 0.0996 -0.2523 -0.0326 0.0378 0.2374 -0.0117 0.0654 0.0641 0.1003 62 H23 1s -0.0895 0.1313 0.2179 -0.0615 0.0477 -0.0148 -0.0100 0.0214 0.0154 0.1552 63 O1 1s -0.1675 0.3177 0.2275 -0.1021 -0.4144 -0.2194 0.0230 -0.1557 -0.0811 0.2363 64 O1 1s -0.0400 0.1667 0.1748 -0.0401 -0.5286 -0.3155 0.0426 -0.1601 -0.1037 0.3813 65 O1 2px 0.1250 -0.0744 -0.0148 -0.0255 -0.1089 0.0384 0.0221 0.0163 0.0371 0.0354 66 O1 2px -0.3623 0.2697 0.0826 0.0566 0.3146 -0.1170 -0.0082 -0.1006 -0.0968 -0.1029 67 O1 2px 0.0331 0.0884 -0.2914 0.1390 -0.0265 -0.1080 -0.1508 -0.0172 -0.1030 0.0317 68 O1 2pz 0.0192 -0.0369 -0.0103 -0.0126 -0.0149 -0.0163 -0.0139 0.0012 0.0356 -0.0487 69 O1 2pz -0.0665 0.0055 0.0345 0.0484 0.0409 0.0631 0.0880 -0.0103 -0.1589 0.0920 70 O1 2pz 0.0792 0.0860 0.0111 -0.0171 0.0132 -0.2434 -0.0983 0.1927 0.2442 -0.0243 71 O1 3d0 -0.1504 0.0689 -0.1175 0.1908 0.5671 -0.4541 -0.1807 -0.1478 -0.1793 0.2246 72 O1 3d1+ -0.1358 -0.1190 0.0602 0.0644 0.0366 0.0179 0.0002 -0.0216 -0.0701 -0.0906 73 O1 3d2+ 0.3613 -0.3714 -0.3388 0.0817 0.3212 0.0775 -0.0545 0.0759 0.0857 0.0357 74 O23 1s 0.1035 -0.2614 0.6334 -0.1239 0.3784 -0.3619 -0.0624 -0.2415 -0.1203 0.0778 75 O23 1s -0.0221 -0.1228 0.4842 0.0194 0.4971 -0.4977 -0.0875 -0.2151 -0.0858 0.1203 76 O23 2px -0.0291 -0.0152 -0.0009 -0.0114 -0.1618 -0.0381 0.0147 -0.0382 -0.0274 0.0198 77 O23 2px 0.0207 -0.0056 -0.0501 0.0254 0.3473 0.1043 -0.0075 0.0998 0.0964 0.0310 78 O23 2px 0.1695 0.0579 0.2745 -0.1635 -0.1326 -0.0090 -0.1860 -0.0133 -0.0994 0.4006 79 O23 2py 0.1590 -0.0764 -0.0007 0.0132 -0.0382 -0.0536 0.0222 -0.0245 -0.0136 -0.1508 80 O23 2py -0.4532 0.2679 -0.1080 0.0258 0.1880 0.1770 -0.0200 0.0961 0.0996 0.4351 81 O23 2py -0.0563 0.1497 0.4593 -0.2007 0.0298 0.1937 -0.0775 0.0734 0.0191 0.0115 82 O23 2pz 0.0645 0.0763 -0.0216 -0.0238 0.0090 -0.0395 0.0285 0.0523 -0.0672 -0.1078 83 O23 2pz -0.0405 -0.0475 0.0507 0.1167 -0.0323 0.0894 -0.1305 -0.1820 0.1820 0.1935 84 O23 2pz 0.1419 0.0828 -0.1059 -0.3137 -0.0282 -0.3772 -0.1637 0.5943 -0.0458 -0.1667 85 O23 3d2- -0.5198 0.2896 -0.6768 0.1746 0.0158 0.2173 0.0036 0.1932 0.1470 -0.1844 86 O23 3d1- -0.1016 -0.0813 -0.0588 -0.0770 0.0847 0.0895 0.2674 0.3154 -0.4901 0.2288 87 O23 3d0 0.0669 -0.1696 -0.3149 0.3372 -0.5832 -0.7174 0.1719 -0.2457 -0.1510 -0.1817 88 O23 3d1+ -0.0623 -0.0829 0.0532 0.0350 -0.0650 -0.1596 -0.4205 -0.3437 0.8716 0.0655 89 O23 3d2+ -0.1301 0.0489 0.3536 -0.1017 0.5977 0.0560 -0.0970 0.0544 0.0775 -0.6545 90 N12 1s 0.0473 0.0765 -0.0664 -0.1791 0.0084 -0.0673 -0.0078 -0.0185 -0.0043 -0.0108 91 N12 2px -0.0798 -0.1306 0.0955 0.2556 -0.0220 0.1070 0.0138 0.0254 0.0317 -0.0228 92 N12 2px 0.2255 0.2516 -0.2785 -0.5363 -0.0248 -0.2448 -0.0501 -0.0687 0.1146 -0.1611 93 N12 2py 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-0.4059 -0.2676 -0.4520 -0.0864 105 N45 2py 0.0211 0.0165 0.0594 -0.0185 0.0522 -0.1801 0.3292 0.2799 0.2932 0.0380 106 N45 2py -0.0274 -0.0253 -0.1732 0.0606 -0.1038 0.3812 -0.7253 -0.6137 -0.4451 0.0571 107 N45 2pz -0.0382 -0.0203 -0.0558 0.0120 -0.0386 0.1698 -0.2663 -0.2449 -0.2112 -0.0125 108 N45 2pz 0.0319 -0.0074 0.1081 -0.0636 0.1773 -0.3725 0.6905 0.6492 0.6892 -0.0131 109 N6 1s 0.0187 0.0050 -0.0095 0.0049 0.0311 0.0252 0.1122 -0.1185 0.0158 0.0001 110 N6 2px 0.0525 0.0220 -0.0270 0.0134 0.0601 0.0594 0.3109 -0.3289 0.0475 0.0070 111 N6 2px -0.0033 0.0164 0.1034 -0.0294 -0.1875 -0.2011 -0.7477 0.6968 -0.0994 -0.0105 112 N6 2pz 0.0427 0.0150 -0.0225 0.0098 0.0431 0.0597 0.2160 -0.2399 0.0282 -0.0008 113 N6 2pz -0.0767 -0.0191 0.0326 -0.0529 -0.1586 -0.0849 -0.4481 0.6312 -0.1238 -0.0776 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0023 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s -0.0891 -0.0482 0.0170 0.0697 0.0519 0.0888 -0.2223 -0.0073 0.4308 -0.1252 2 FE1 1s -0.3556 -0.2109 0.0807 0.2941 0.2226 0.3844 -0.9403 -0.0338 1.8853 -0.5636 3 FE1 1s 0.2361 0.2149 -0.1096 -0.2511 -0.2000 -0.3625 0.7755 0.0407 -1.7641 0.5887 4 FE1 1s 0.1887 -0.3340 0.3394 -0.0097 0.0542 0.2931 0.3173 -0.0416 0.5135 -0.3762 5 FE1 1s -0.7744 -0.6262 0.6851 0.2248 0.4705 0.7228 -0.5917 0.2690 -1.8859 -0.3959 6 FE1 1s -0.0650 -0.0666 0.0484 0.0120 0.0200 0.0726 -0.0137 0.0209 -0.1229 -0.0258 7 FE1 2px -0.0103 -0.0372 -0.0425 -0.0039 -0.0476 0.0084 -0.0055 0.0081 -0.0009 0.0044 8 FE1 2px -0.1105 -0.4205 -0.4841 -0.0479 -0.5750 0.1071 -0.0693 0.1010 -0.0095 0.0522 9 FE1 2px 0.1435 0.5184 0.5946 0.0516 0.7486 -0.1346 0.0889 -0.1335 0.0137 -0.0759 10 FE1 2px -0.0949 -0.0789 -0.1000 0.0517 -0.6521 0.0979 -0.0811 -0.2065 -0.0251 0.1379 11 FE1 2px -0.0877 -0.0267 -0.0160 0.0018 -0.0437 -0.0116 -0.0084 -0.0691 -0.0101 -0.0084 12 FE1 2pz 0.0223 0.0094 -0.0087 -0.0004 -0.0077 0.0165 0.0530 -0.0067 0.0363 0.0086 13 FE1 2pz 0.2356 0.1147 -0.1027 -0.0116 -0.0967 0.1878 0.6491 -0.0817 0.4418 0.0985 14 FE1 2pz -0.2952 -0.1520 0.1441 0.0069 0.1256 -0.2552 -0.8468 0.1122 -0.6399 -0.1536 15 FE1 2pz 0.2358 0.4134 -0.4784 0.0818 -0.1491 0.0817 0.5769 -0.1915 1.5865 0.4321 16 FE1 2pz 0.2238 0.1784 -0.1479 -0.0563 -0.1039 -0.2759 0.0196 -0.0724 0.4094 0.1027 17 FE1 3d0 0.0120 0.0030 -0.0077 -0.0093 -0.0135 -0.0042 0.0499 -0.0085 0.0546 0.0219 18 FE1 3d0 -0.0252 -0.0392 0.0629 0.0292 0.0593 0.0605 -0.1403 0.0308 -0.2136 -0.0808 19 FE1 3d0 -0.0528 -0.1275 0.0319 -0.0071 -0.0800 -0.0604 -0.0475 0.0359 -0.3913 -0.1164 20 FE1 3d1+ 0.0716 0.0350 0.0360 0.0044 0.0407 -0.0023 0.0113 -0.0142 0.0080 0.0126 21 FE1 3d1+ -0.1571 -0.1670 -0.1775 -0.0156 -0.1317 0.0097 -0.0203 0.1001 -0.0016 -0.0382 22 FE1 3d1+ 0.1209 -0.0671 -0.1140 -0.0538 0.1252 0.0431 0.0647 0.0569 0.1204 -0.0150 23 FE1 3d2+ 0.1175 -0.0675 -0.0745 -0.0141 -0.0419 0.0138 -0.0096 -0.0021 0.0056 0.0065 24 FE1 3d2+ -0.2911 0.2187 0.2422 0.0393 0.1258 -0.0401 0.0201 -0.0310 -0.0316 -0.0115 25 FE1 3d2+ 0.1595 -0.0707 -0.0520 0.0087 -0.0094 -0.0066 0.0239 -0.1022 0.0820 -0.0020 26 FE1 4f0 -0.4935 0.1130 -0.1506 -0.1220 -0.0389 -0.1052 0.4304 -0.0560 0.0860 -0.0248 27 FE1 4f1+ -0.0115 -0.4022 -0.4545 -0.1275 0.7033 -0.1104 0.0641 -0.2226 -0.0323 0.0273 28 FE1 4f2+ -0.0642 0.1722 0.2007 0.0467 0.0787 -0.0380 0.0261 -0.1904 -0.0030 0.2315 29 FE1 4f3+ -0.0762 -0.0200 -0.0072 0.0553 0.0339 0.0857 -0.1644 0.0146 0.0855 0.9234 30 FE2 1s 0.0281 0.0836 -0.0619 -0.1115 -0.0356 -0.2658 -0.0653 0.0572 0.0109 0.0438 31 FE2 1s 0.1235 0.3431 -0.2560 -0.4592 -0.1526 -1.1315 -0.2725 0.2475 0.0469 0.1939 32 FE2 1s -0.1268 -0.2551 0.1975 0.3409 0.1384 0.9693 0.2018 -0.2211 -0.0388 -0.1914 33 FE2 1s 0.0462 -0.2203 0.1621 0.2480 -0.0130 0.2195 0.4028 0.0190 0.0632 0.2491 34 FE2 1s 0.7953 0.7670 -0.7894 -0.2666 -0.4762 -1.0021 0.2539 -0.2752 1.7328 0.3079 35 FE2 1s 0.0555 0.0724 -0.0612 -0.0093 -0.0211 -0.0315 0.0727 -0.0180 0.1585 0.0411 36 FE2 2px -0.0104 -0.0117 -0.0063 0.0142 0.0134 -0.0115 0.0129 0.0701 0.0081 0.0035 37 FE2 2px -0.1153 -0.1327 -0.0560 0.1380 0.1626 -0.1170 0.1487 0.8587 0.0938 0.0416 38 FE2 2px 0.1480 0.1655 0.0790 -0.1544 -0.2104 0.1316 -0.1840 -1.1134 -0.1175 -0.0494 39 FE2 2px -0.1669 0.0041 -0.0297 -0.0503 0.3465 0.0100 0.1166 0.9031 0.0676 -0.0092 40 FE2 2px -0.0393 0.0277 0.0192 -0.0084 0.0557 -0.0033 0.0048 -0.0237 -0.0049 -0.0050 41 FE2 2pz 0.0085 0.0247 -0.0194 -0.0163 -0.0048 -0.0399 -0.0287 0.0012 0.0224 -0.0021 42 FE2 2pz 0.0943 0.2600 -0.2018 -0.1881 -0.0654 -0.4999 -0.3325 -0.0012 0.2795 -0.0217 43 FE2 2pz -0.1230 -0.3184 0.2529 0.2113 0.0891 0.6397 0.4243 0.0168 -0.3895 0.0290 44 FE2 2pz 0.4351 0.3150 -0.3016 0.1076 -0.1648 -0.4214 -0.0535 -0.2156 1.0134 0.1686 45 FE2 2pz 0.1643 0.2194 -0.2393 -0.0320 -0.1142 -0.1260 0.2332 -0.0641 0.5286 0.1252 46 FE2 3d0 0.0861 0.0006 0.0130 0.0093 0.0167 0.0427 -0.0262 0.0058 -0.0259 -0.0096 47 FE2 3d0 -0.1728 0.0082 -0.0446 -0.0182 -0.0583 -0.1110 0.1274 -0.0274 0.1376 0.0657 48 FE2 3d0 0.2156 0.1291 -0.0953 0.1266 0.0162 0.0983 0.0251 -0.0843 0.2221 -0.0569 49 FE2 3d1+ -0.0877 -0.0282 -0.0169 0.0261 0.0202 -0.0321 0.0293 0.0971 0.0137 0.0078 50 FE2 3d1+ 0.2052 0.1089 0.0666 -0.0896 -0.0327 0.0864 -0.0819 -0.2983 -0.0446 -0.0232 51 FE2 3d1+ -0.1776 0.0358 -0.0304 -0.1049 0.1054 0.0614 0.0135 -0.0384 0.0413 -0.0420 52 FE2 3d2+ 0.1465 -0.0210 0.0054 0.0344 0.0367 -0.0082 0.0089 0.1074 0.0110 0.0086 53 FE2 3d2+ -0.3578 0.0808 0.0049 -0.1008 -0.0816 0.0360 -0.0315 -0.3214 -0.0332 -0.0281 54 FE2 3d2+ 0.2287 -0.0437 -0.0239 -0.0007 0.0660 -0.0203 -0.0286 0.1543 -0.0284 -0.0036 55 FE2 4f0 -0.0009 -0.5837 0.5480 -0.2374 -0.0794 -0.2552 0.0791 -0.0148 0.0978 0.0016 56 FE2 4f1+ -0.0190 -0.2404 0.1118 0.4009 -0.1418 -0.4394 0.1354 -0.2340 0.1530 0.0810 57 FE2 4f2+ 0.0647 -0.0998 0.0581 0.1931 -0.0195 -0.0783 0.0646 0.0072 -0.0588 -0.0190 58 FE2 4f3+ -0.0230 -0.0699 0.1924 -0.7158 0.0219 0.1963 -0.0292 0.0638 0.1057 0.0584 59 H1 1s -0.0452 -0.0024 -0.0326 -0.0164 -0.0360 -0.0023 -0.0190 0.0640 0.0187 0.0109 60 H1 1s -0.0834 -0.0365 -0.0945 0.0422 0.0936 -0.0205 0.1147 -0.0295 0.0785 0.0326 61 H23 1s 0.0990 0.0461 0.0069 -0.0239 0.0458 -0.0279 -0.0386 -0.0517 0.0315 0.0136 62 H23 1s -0.0631 0.1654 -0.0610 -0.0644 -0.0928 0.1591 0.0742 0.0287 0.0197 0.0794 63 O1 1s 0.0204 -0.1766 -0.2792 -0.0207 -0.1025 -0.1262 -0.2078 0.2683 0.0467 0.0266 64 O1 1s 0.0648 -0.2209 -0.3848 -0.0353 -0.1055 -0.1147 -0.2023 0.3042 0.0603 0.0831 65 O1 2px -0.0436 -0.0308 -0.0944 -0.0149 -0.0280 -0.0634 -0.0705 0.1088 0.0574 0.0169 66 O1 2px 0.1342 0.1404 0.3221 0.0243 0.0525 0.1117 0.0768 -0.3167 -0.1685 -0.0956 67 O1 2px 0.1244 0.0142 0.1253 0.0113 -0.0062 0.0223 -0.0403 -0.0476 -0.1177 -0.0130 68 O1 2pz 0.0360 0.0713 0.0130 -0.0147 -0.0259 -0.0909 0.0709 0.0043 0.0645 0.0186 69 O1 2pz -0.0675 -0.1436 -0.0925 -0.0061 0.0621 0.1619 -0.1362 0.0201 -0.1100 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0.0347 0.0374 -0.0185 0.1330 0.0328 82 O23 2pz 0.0541 0.0779 -0.1131 -0.1424 -0.0429 -0.1162 0.1224 -0.0341 0.1344 0.0019 83 O23 2pz -0.1057 -0.0998 0.2154 0.3351 0.0238 0.1409 -0.2171 0.0380 -0.2530 0.1130 84 O23 2pz 0.1389 0.0503 -0.2209 -0.1972 -0.3349 -0.2737 0.0356 -0.2886 0.2068 -0.0006 85 O23 3d2- -0.3595 0.1868 0.0719 -0.0501 0.1480 -0.2667 -0.2598 -0.1920 0.1501 -0.0856 86 O23 3d1- -0.2282 -0.1220 0.2495 0.3477 0.2415 0.3262 -0.2424 0.0847 0.0500 -0.0613 87 O23 3d0 -0.4924 0.1072 0.0555 -0.0036 -0.0436 -0.1614 -0.2260 0.0109 -0.1505 -0.1139 88 O23 3d1+ -0.0294 0.0742 0.3264 0.2378 0.4203 0.1731 -0.0908 0.2745 0.0742 -0.0831 89 O23 3d2+ -0.6599 -0.0636 0.0214 0.0534 -0.0281 0.0764 0.1879 -0.0072 -0.1040 -0.0183 90 N12 1s 0.0038 0.0109 0.0253 0.0032 0.0238 -0.0071 -0.0011 -0.0066 -0.0151 -0.0096 91 N12 2px -0.0169 -0.0331 -0.0500 -0.0061 -0.0663 0.0169 0.0109 0.0074 0.0634 0.0074 92 N12 2px -0.0224 0.0469 0.0150 0.0188 -0.0166 0.0336 0.0840 -0.0513 0.1728 -0.0176 93 N12 2py 0.0323 -0.0539 -0.0825 -0.0120 -0.0869 0.0280 0.0220 0.0097 0.1144 0.0081 94 N12 2py 0.1469 -0.0031 -0.0625 0.0299 -0.0655 0.0840 0.1827 -0.0539 0.3872 -0.0162 95 N12 2pz 0.0033 -0.0392 -0.0748 0.0018 -0.0655 0.0414 0.0310 0.0056 0.1263 0.0113 96 N12 2pz 0.0545 0.0590 -0.0220 0.0119 -0.0121 0.0774 0.1142 -0.0486 0.3427 0.0186 97 N3 1s -0.0040 -0.0194 -0.0134 -0.0036 -0.0140 0.0004 -0.0073 0.0087 -0.0164 -0.0026 98 N3 2px -0.0003 -0.0292 -0.0270 0.0013 -0.0385 0.0105 -0.0083 0.0098 -0.0193 0.0052 99 N3 2px -0.0099 0.0021 0.0136 -0.0013 -0.0399 0.0007 -0.0706 -0.0013 -0.1237 0.0165 100 N3 2pz 0.0249 0.0963 0.0857 0.0139 0.0991 0.0001 0.0470 -0.0374 0.1061 -0.0113 101 N3 2pz 0.0410 -0.0088 -0.0273 -0.0101 0.0571 0.0273 0.0646 0.0066 0.1625 -0.0187 102 N45 1s -0.0299 -0.0068 0.0016 0.0047 -0.0006 0.0133 0.0132 -0.0112 -0.0001 -0.0008 103 N45 2px 0.0202 -0.0060 -0.0025 0.0042 0.0146 -0.0244 -0.0059 0.0809 -0.0011 0.0061 104 N45 2px -0.2082 -0.0395 0.0557 0.0350 0.0455 0.1027 0.1093 0.0129 -0.0793 -0.0101 105 N45 2py 0.1047 -0.0075 0.0001 0.0094 0.0214 -0.0317 -0.0202 0.0918 -0.0094 0.0091 106 N45 2py -0.0870 -0.1312 0.0479 0.0875 0.0658 0.1705 0.1663 0.2603 -0.1690 -0.0014 107 N45 2pz -0.0413 0.0092 0.0039 -0.0051 -0.0123 0.0271 -0.0046 -0.0745 0.0156 -0.0088 108 N45 2pz 0.3050 0.1341 -0.0554 -0.0168 -0.0590 -0.0915 -0.1680 -0.1950 0.1123 -0.0600 109 N6 1s -0.0005 -0.0040 0.0009 0.0083 -0.0005 0.0040 0.0088 0.0102 0.0019 0.0024 110 N6 2px -0.0003 -0.0184 -0.0100 0.0271 0.0197 0.0033 0.0364 0.1009 0.0204 0.0064 111 N6 2px 0.0271 0.0328 -0.0479 -0.0222 0.0283 -0.1178 -0.0659 0.1791 0.1042 0.0064 112 N6 2pz -0.0020 -0.0162 -0.0078 0.0242 0.0089 -0.0055 0.0184 0.0605 0.0196 0.0061 113 N6 2pz 0.0176 0.0354 -0.0485 0.0009 0.0401 -0.0629 -0.0309 0.1070 0.0974 -0.0305 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0459 -0.0589 0.1289 0.0001 0.0061 -0.0391 0.0109 -0.0232 0.1374 -0.0150 2 FE1 1s 0.2036 -0.2638 0.5792 -0.0036 0.0389 -0.2188 0.0428 -0.1261 0.7530 -0.0757 3 FE1 1s -0.1998 0.2646 -0.5866 0.0230 -0.0913 0.3713 0.0484 0.1827 -1.1109 0.0643 4 FE1 1s 0.0911 -0.1975 0.6036 -0.1305 0.2148 -0.8946 -1.0011 -0.0406 1.8206 -0.1667 5 FE1 1s -0.0295 0.2636 2.0471 0.3217 1.3205 -1.7061 -1.2971 -1.0725 2.5800 0.2891 6 FE1 1s 0.0144 0.0150 0.1680 0.0120 -0.0420 0.0254 -0.0268 -0.0054 0.0279 -0.0764 7 FE1 2px 0.0213 0.0026 -0.0006 0.0014 -0.0085 -0.0071 -0.0005 -0.0064 -0.0013 0.0023 8 FE1 2px 0.2567 0.0297 -0.0067 0.0099 -0.1090 -0.1240 -0.0203 -0.1142 -0.0044 0.1029 9 FE1 2px -0.3618 -0.0436 0.0101 -0.0259 0.2330 0.2510 0.0381 0.2085 0.0011 -0.1884 10 FE1 2px 0.5161 0.0174 0.0066 0.1940 -1.3808 -1.2023 -0.0441 -0.1269 0.2264 0.5453 11 FE1 2px -0.0133 0.0055 0.0078 0.0242 0.1291 -0.2218 0.0223 -0.1719 -0.0271 0.2125 12 FE1 2pz -0.0023 -0.0073 -0.0024 -0.0031 -0.0008 0.0013 -0.0020 0.0021 -0.0054 0.0001 13 FE1 2pz -0.0268 -0.0936 -0.0296 -0.0428 -0.0093 0.0224 -0.0283 0.0420 -0.0948 -0.0116 14 FE1 2pz 0.0392 0.1339 0.0574 0.0603 0.0315 -0.0728 0.0343 -0.0908 0.2529 0.0237 15 FE1 2pz -0.0612 -0.2609 -0.6339 -0.0991 -0.4115 1.0089 0.8714 0.4107 -2.2399 0.1050 16 FE1 2pz -0.0223 -0.0444 -0.6894 -0.0887 -0.1158 0.2077 0.1351 0.2370 -0.5410 0.1931 17 FE1 3d0 0.0002 -0.0183 -0.0255 -0.0134 -0.0523 0.0705 0.0714 0.0168 -0.1013 -0.0253 18 FE1 3d0 -0.0015 0.0678 0.1523 0.0516 0.2022 -0.3204 -0.3310 -0.0827 0.5078 0.0505 19 FE1 3d0 0.0778 0.0600 -0.0364 -0.0535 -0.4535 0.4462 0.4193 0.0465 -0.2840 -0.2102 20 FE1 3d1+ 0.0273 -0.0058 -0.0035 0.0053 -0.1985 -0.0402 -0.0257 0.0043 0.0365 0.0582 21 FE1 3d1+ -0.0820 0.0247 0.0092 -0.0193 0.8189 0.1897 0.1106 -0.1440 -0.2247 -0.2252 22 FE1 3d1+ -0.0438 -0.0484 0.0134 -0.0850 -0.2605 0.3722 -0.1002 0.0177 0.0829 0.1775 23 FE1 3d2+ 0.0394 0.0083 0.0069 -0.0169 0.1565 -0.0025 0.0190 0.0113 -0.0175 0.0311 24 FE1 3d2+ -0.0949 -0.0263 -0.0231 0.0527 -0.6392 -0.0094 -0.0841 0.0199 0.1167 -0.1133 25 FE1 3d2+ 0.0804 -0.0196 0.0675 0.0380 0.8402 -0.8574 0.2241 -0.1367 -0.2261 0.7322 26 FE1 4f0 -0.0026 -0.0449 -0.0960 -0.0332 0.0216 -0.0249 -0.0257 0.0061 -0.0038 0.0429 27 FE1 4f1+ 0.0909 -0.0060 -0.0054 -0.0033 -0.0820 -0.0214 -0.0015 0.0622 0.0333 -0.0170 28 FE1 4f2+ 0.8723 0.1094 0.0081 -0.0399 0.1391 0.0618 -0.0010 -0.0286 -0.0240 -0.0425 29 FE1 4f3+ -0.2240 -0.1160 -0.0498 -0.0182 0.0352 -0.0419 -0.0162 -0.0187 0.0786 0.0158 30 FE2 1s 0.0116 -0.1215 0.3842 -0.0411 -0.0303 0.0679 0.0899 0.0243 -0.1477 0.0921 31 FE2 1s 0.0512 -0.5413 1.7049 -0.1969 -0.1482 0.3536 0.4601 0.1367 -0.8105 0.5067 32 FE2 1s -0.0474 0.5380 -1.6503 0.2422 0.1797 -0.4590 -0.5144 -0.2261 1.2007 -0.7268 33 FE2 1s -0.0351 -0.3634 1.0603 -0.2829 -0.1030 0.5458 0.2200 0.6273 -2.3640 1.3785 34 FE2 1s 0.0211 -0.1308 -2.6594 -0.2840 -1.1482 1.5332 1.0309 0.8793 -2.4067 -0.2320 35 FE2 1s -0.0119 -0.0280 -0.0848 -0.0041 0.0007 0.0254 0.1124 0.0096 -0.0272 -0.0114 36 FE2 2px 0.0095 0.0134 -0.0046 0.0065 0.0083 0.0090 -0.0019 -0.0001 0.0009 -0.0008 37 FE2 2px 0.1263 0.1451 -0.0642 0.0360 0.1021 0.1854 -0.0522 -0.0285 0.0417 0.0097 38 FE2 2px -0.1592 -0.1831 0.0861 0.0079 -0.1720 -0.3813 0.1057 0.0201 -0.1043 -0.0117 39 FE2 2px -0.0080 0.1079 -0.1059 -0.4619 0.2754 1.8340 -0.4006 0.8574 0.7706 -0.1224 40 FE2 2px -0.0328 -0.0101 0.0018 0.0055 0.0060 0.1761 -0.0024 -0.0972 -0.0188 -0.0966 41 FE2 2pz 0.0024 -0.0031 -0.0412 0.0082 -0.0011 0.0036 0.0043 0.0007 -0.0048 0.0032 42 FE2 2pz 0.0197 -0.0171 -0.5169 0.0642 -0.0136 0.0551 0.0954 0.0027 -0.0753 0.0479 43 FE2 2pz -0.0235 0.0237 0.7403 -0.0490 0.0371 -0.1185 -0.1747 -0.0257 0.2239 -0.1261 44 FE2 2pz -0.0435 -0.1086 -1.7342 -0.2677 -0.2502 0.7157 0.1790 0.6098 -2.4735 0.9212 45 FE2 2pz 0.0011 -0.0847 -0.3787 -0.0355 -0.3165 0.4087 0.4403 0.1598 -0.4927 -0.2566 46 FE2 3d0 0.0018 0.0226 0.0563 0.0152 0.0074 -0.0169 0.0184 -0.0344 0.1194 -0.0300 47 FE2 3d0 -0.0126 -0.0816 -0.1975 -0.0703 -0.0547 0.1297 -0.0889 0.1795 -0.5958 0.1348 48 FE2 3d0 -0.0048 0.0326 -0.2645 0.0341 0.1090 -0.1419 0.4310 -0.3330 0.4428 0.1761 49 FE2 3d1+ 0.0250 0.0011 -0.0165 0.0400 -0.0084 -0.2411 0.0907 -0.0546 -0.1173 -0.0770 50 FE2 3d1+ -0.0836 -0.0160 0.0379 -0.1475 -0.0207 0.8682 -0.3133 0.3672 0.4700 0.2539 51 FE2 3d1+ -0.1035 -0.0836 0.0111 -0.1365 0.2076 0.0466 0.1380 0.2878 0.0942 -0.6405 52 FE2 3d2+ 0.0293 0.0429 -0.0009 0.0019 -0.0319 -0.1237 0.0486 0.0111 -0.0538 0.0182 53 FE2 3d2+ -0.0923 -0.1275 0.0080 -0.0178 0.0760 0.4574 -0.1732 0.0347 0.2461 -0.0966 54 FE2 3d2+ -0.0295 0.1078 -0.0301 -0.1347 0.1924 0.1022 0.1233 0.4539 -0.1603 0.5376 55 FE2 4f0 0.0214 -0.2957 -0.1308 -0.2967 -0.0271 -0.0009 0.0424 -0.0247 0.0076 -0.0349 56 FE2 4f1+ -0.1426 0.5821 0.1285 0.2168 0.0082 0.0599 -0.0132 0.0921 0.0548 -0.0220 57 FE2 4f2+ 0.1025 -0.5340 -0.0670 0.7617 0.0516 0.1118 -0.0242 0.1039 0.0477 0.0418 58 FE2 4f3+ -0.0170 0.3878 0.0530 0.4587 0.0066 0.0299 -0.0091 0.0296 -0.0649 0.0417 59 H1 1s 0.0222 0.0058 0.0045 0.0015 0.0419 0.2966 0.3607 -0.8831 0.0496 -0.0193 60 H1 1s -0.0722 0.0436 0.0459 0.1458 -0.1573 0.3776 0.1173 -0.7371 -0.0446 0.3803 61 H23 1s -0.0225 0.0018 0.0184 0.0233 -0.0999 0.0687 1.2759 0.5291 0.4940 0.4726 62 H23 1s 0.0533 -0.0012 0.0591 -0.0191 0.0805 -0.0167 0.8226 0.4837 0.1076 -1.1271 63 O1 1s 0.0716 0.0681 0.0162 0.1303 0.3887 -0.3856 0.1914 0.0104 -0.4319 -0.6220 64 O1 1s 0.0075 0.0851 0.0374 0.2605 0.5947 -0.5741 0.3507 0.0200 -0.8008 -1.2621 65 O1 2px 0.0257 0.0185 0.0201 0.0581 0.0046 0.0919 0.1335 -0.3603 -0.0599 0.0127 66 O1 2px -0.0195 -0.0860 -0.0709 -0.2259 -0.2812 -0.2545 -0.6622 1.4421 0.3520 0.1207 67 O1 2px -0.0160 -0.0256 -0.1109 -0.0219 -0.3989 0.1319 -0.0650 0.3948 0.0473 -0.3280 68 O1 2pz 0.0266 -0.0061 -0.0473 0.0632 -0.0929 -0.2790 0.0478 -0.1596 0.0965 -0.0214 69 O1 2pz -0.1378 -0.0070 0.0745 -0.2442 0.4624 1.1691 -0.1114 0.5436 -0.4326 0.0604 70 O1 2pz -0.0018 0.0745 -0.3388 -0.1101 -0.1755 1.0797 0.1822 0.3015 -0.4177 -0.2976 71 O1 3d0 0.0057 0.0419 -0.0612 0.0155 0.0643 0.0489 0.1327 -0.3655 -0.0219 -0.0415 72 O1 3d1+ -0.0186 -0.0175 -0.0038 0.0379 -0.3614 -0.4167 0.0141 -0.0794 0.1004 -0.0466 73 O1 3d2+ 0.1028 -0.0049 0.0444 -0.0253 0.1587 -0.3012 -0.1353 0.4869 -0.0836 -0.1470 74 O23 1s -0.0224 -0.0094 0.0336 0.0752 -0.6229 0.4603 -0.5637 0.0678 0.3520 -0.1137 75 O23 1s 0.0125 0.0583 0.0597 0.1201 -1.0038 0.7699 -0.9380 0.1420 0.6161 -0.1309 76 O23 2px 0.0831 0.0368 -0.0250 -0.0406 -0.0946 0.0458 -0.2722 -0.0359 0.0114 -0.1659 77 O23 2px -0.2019 -0.0625 0.0838 0.1210 0.1235 0.0028 0.9671 0.2019 0.1138 0.3586 78 O23 2px -0.0464 -0.0299 0.1240 0.0546 0.2691 -0.2514 0.1880 0.4158 -0.1595 -0.2983 79 O23 2py -0.0307 0.0021 -0.0410 -0.0013 0.1280 -0.1289 -0.3060 -0.2565 -0.2121 0.3509 80 O23 2py 0.0698 0.0161 0.1229 0.0371 -0.6520 0.5848 1.2357 0.9797 0.9239 -1.0656 81 O23 2py 0.0038 -0.0720 0.1529 0.0510 -0.5041 0.3072 -0.0193 0.0032 0.4150 -0.5840 82 O23 2pz -0.0396 -0.0537 -0.1048 -0.0532 0.1764 0.1128 0.0150 0.0255 0.3895 -0.0195 83 O23 2pz 0.1456 0.0658 0.1590 0.1545 -0.7756 -0.4699 0.1307 -0.0545 -1.5733 0.2281 84 O23 2pz 0.0847 -0.0411 -0.5078 -0.0132 -0.7016 0.0328 0.6825 0.2367 -0.8364 0.2160 85 O23 3d2- -0.1661 -0.1319 0.1129 0.0928 -0.0460 0.0439 -0.6693 -0.2990 -0.2000 -0.1750 86 O23 3d1- 0.0889 0.1061 -0.0668 0.1086 -0.4851 -0.2668 0.1523 0.0041 -0.3806 0.1491 87 O23 3d0 0.0281 -0.0170 -0.1571 -0.0472 -0.0493 0.0183 0.3789 0.2129 0.2463 0.2217 88 O23 3d1+ -0.1283 0.1092 -0.0261 -0.0323 -0.0072 0.0332 0.0709 0.0324 -0.1722 0.0418 89 O23 3d2+ -0.1565 -0.0554 -0.0734 0.1005 0.1430 -0.1049 0.4494 0.0914 -0.0444 -0.0215 90 N12 1s -0.0088 0.0005 0.0081 0.0005 0.0243 -0.0181 -0.0102 -0.0005 -0.0006 0.0106 91 N12 2px 0.0354 -0.0094 -0.0013 -0.0008 -0.0413 -0.1794 -0.0525 -0.0380 0.1306 0.2695 92 N12 2px -0.0245 -0.0394 -0.0211 -0.0222 -0.0636 0.1582 0.0556 0.0911 -0.1109 -0.1665 93 N12 2py 0.0372 -0.0166 -0.0026 -0.0116 -0.0397 -0.0043 -0.0992 -0.0183 0.1878 -0.0978 94 N12 2py 0.0777 -0.0840 -0.0043 -0.0415 -0.0524 -0.0655 0.1262 0.0576 -0.2303 0.1294 95 N12 2pz 0.0260 -0.0149 -0.0014 -0.0066 -0.0554 0.1455 0.1198 -0.0208 -0.2366 -0.0249 96 N12 2pz 0.0299 -0.0482 0.0603 0.0220 -0.0154 -0.1093 -0.0191 0.0412 -0.0198 -0.1128 97 N3 1s 0.0092 0.0031 0.0022 -0.0028 -0.0071 -0.0069 -0.0215 -0.0095 0.0151 0.0123 98 N3 2px 0.0287 0.0079 -0.0007 0.0020 -0.1408 0.0972 0.0281 0.0853 -0.0391 -0.2033 99 N3 2px 0.0276 0.0263 0.0305 0.0456 0.0688 -0.1503 0.0130 0.0185 0.1012 -0.0717 100 N3 2pz -0.0531 -0.0299 0.0035 -0.0011 0.0843 -0.0041 0.0589 0.0640 -0.0264 -0.0720 101 N3 2pz -0.0251 -0.0317 0.0415 -0.0148 0.0656 0.0548 -0.1157 -0.0265 0.1074 -0.0230 102 N45 1s -0.0036 -0.0098 0.0225 -0.0071 0.0130 -0.0053 0.0061 0.0088 -0.0135 0.0130 103 N45 2px 0.0125 0.0146 0.0084 -0.0200 -0.0084 0.1582 -0.0638 0.1556 -0.0091 0.2144 104 N45 2px -0.0097 -0.0616 0.3487 0.0102 -0.0017 -0.1404 0.0816 -0.0314 0.1362 -0.1950 105 N45 2py 0.0215 0.0165 0.0281 0.0045 -0.0173 0.0019 -0.0410 -0.0458 -0.1156 -0.0799 106 N45 2py 0.0444 -0.0132 0.5690 -0.0458 0.1000 -0.0237 0.1043 0.0539 0.2555 0.2244 107 N45 2pz -0.0173 -0.0152 -0.0497 -0.0167 0.0066 0.0580 -0.0530 0.1501 -0.1448 0.0398 108 N45 2pz -0.0073 0.0772 -0.5697 0.0553 -0.0997 -0.0412 0.0897 -0.1526 0.1599 0.1550 109 N6 1s 0.0048 -0.0018 0.0103 0.0070 -0.0142 0.0044 -0.0069 -0.0054 -0.0035 -0.0068 110 N6 2px 0.0250 0.0166 -0.0217 0.0259 -0.0108 0.0265 -0.0013 -0.0382 0.1135 -0.1089 111 N6 2px 0.0185 0.0678 -0.3889 -0.0825 -0.0079 0.0874 -0.0105 0.2159 -0.1154 -0.0201 112 N6 2pz 0.0180 0.0126 -0.0271 0.0208 -0.0091 -0.0075 -0.0352 -0.0554 -0.1514 0.1337 113 N6 2pz 0.0070 0.0594 -0.2938 -0.0601 0.1279 0.0052 0.0747 0.0188 0.0815 0.0232 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0443 -0.0553 -0.0312 -0.1694 -0.0062 -0.0372 0.0152 0.0606 -0.1421 -0.1081 2 FE1 1s 0.2464 -0.3128 -0.1781 -0.9427 -0.0398 -0.2243 0.0894 0.3672 -0.8777 -0.6802 3 FE1 1s -0.3614 0.4907 0.2867 1.2750 0.0750 0.3936 -0.1226 -0.5743 1.3524 1.1483 4 FE1 1s 1.0061 -1.1994 -0.7093 -3.2453 -0.3339 -1.2897 0.5559 1.6904 -4.7728 -2.1603 5 FE1 1s -0.7375 0.1606 0.2543 -2.2842 2.2073 -0.5892 -1.2791 -1.1907 0.7247 4.0257 6 FE1 1s -0.0764 0.0660 0.0319 -0.5002 0.1422 -0.1851 -0.0449 0.0394 -0.0178 -0.1387 7 FE1 2px -0.0006 -0.0014 0.0009 -0.0003 -0.0018 0.0002 0.0032 -0.0005 -0.0003 -0.0008 8 FE1 2px -0.0240 -0.0012 -0.0190 0.0063 0.0259 0.0298 0.0475 0.0291 0.0302 0.0200 9 FE1 2px 0.0043 -0.0224 0.0157 -0.0156 -0.0437 -0.0593 -0.0939 -0.0363 -0.0601 -0.0424 10 FE1 2px 0.8233 0.6808 0.3885 0.0763 -0.1980 0.2317 -0.1848 -0.2124 0.2435 0.0505 11 FE1 2px -0.1644 -0.0335 -0.1368 0.0362 0.1200 0.1019 -0.1832 0.0961 0.0672 0.1079 12 FE1 2pz -0.0001 0.0008 0.0004 0.0031 0.0001 0.0012 -0.0005 0.0001 -0.0036 -0.0015 13 FE1 2pz 0.0067 0.0062 0.0018 0.1172 -0.0496 -0.0250 0.0131 -0.0240 0.0289 0.0991 14 FE1 2pz 0.0006 -0.0420 -0.0222 -0.2606 0.0872 0.0002 -0.0251 0.0717 -0.0982 -0.2787 15 FE1 2pz -0.0255 0.5711 0.4130 1.9604 -0.1558 1.0704 -0.0019 -0.7264 1.3893 2.3731 16 FE1 2pz 0.4917 -0.3059 -0.1674 0.8028 -0.5161 0.5390 0.2876 0.2502 -0.3151 -0.3964 17 FE1 3d0 -0.0279 0.0452 0.0279 0.0149 -0.0027 0.0157 0.0078 0.0039 -0.0027 -0.0050 18 FE1 3d0 0.0618 -0.1512 -0.1065 -0.1483 0.0050 -0.1023 -0.0230 -0.0043 -0.0027 -0.0407 19 FE1 3d0 -0.3145 0.1627 0.0824 -0.7831 0.1532 -0.6436 -0.0250 0.3711 -0.3168 -1.5463 20 FE1 3d1+ 0.0493 0.0672 0.0380 0.0174 0.0727 -0.0052 -0.0424 -0.0356 -0.0230 -0.0017 21 FE1 3d1+ -0.3354 -0.3770 -0.1803 -0.0854 -0.2759 0.0135 0.3104 0.1801 0.1047 0.0018 22 FE1 3d1+ -0.3787 0.0445 0.1990 0.1218 1.0466 -0.2460 -0.2820 0.3982 -0.2356 0.1979 23 FE1 3d2+ -0.0055 0.0275 0.0561 -0.0027 0.0211 -0.0168 0.0531 0.0047 0.0009 -0.0052 24 FE1 3d2+ 0.1157 -0.0227 -0.1962 0.0211 -0.1044 0.0694 -0.2831 -0.0474 -0.0142 0.0071 25 FE1 3d2+ 0.1242 0.5195 0.7679 0.0060 0.6196 -0.1299 0.4584 0.0486 0.0123 0.2666 26 FE1 4f0 0.0598 -0.0554 -0.0263 0.0426 -0.0117 0.0189 0.0047 0.0191 -0.0526 -0.0305 27 FE1 4f1+ 0.0662 0.0404 -0.0080 0.0059 -0.0191 0.0085 -0.0124 -0.0152 0.0076 0.0023 28 FE1 4f2+ -0.0717 -0.0842 -0.0281 -0.0006 0.0162 -0.0014 0.0071 0.0033 -0.0025 -0.0080 29 FE1 4f3+ 0.0179 -0.0340 -0.0207 -0.0053 -0.0032 -0.0136 -0.0039 0.0144 -0.0151 -0.0628 30 FE2 1s 0.1032 -0.0652 -0.0215 0.1642 -0.0239 0.0819 0.0109 0.0181 -0.1180 0.0435 31 FE2 1s 0.5719 -0.3667 -0.1227 0.9259 -0.1356 0.4565 0.0644 0.1102 -0.7353 0.2757 32 FE2 1s -0.8398 0.5564 0.1834 -1.3193 0.1874 -0.5669 -0.0873 -0.1704 1.1067 -0.4523 33 FE2 1s 1.8064 -1.2017 -0.5053 3.1015 -0.8446 1.2227 0.4650 0.6661 -3.7387 1.3344 34 FE2 1s 0.1376 0.1882 -0.0334 2.5974 -1.6016 0.2535 0.6991 0.3758 2.4494 -4.0786 35 FE2 1s 0.0185 0.0013 -0.0010 0.4777 -0.1826 0.1826 0.0844 -0.0573 0.0401 0.1754 36 FE2 2px -0.0016 -0.0014 -0.0026 0.0002 0.0032 -0.0003 0.0032 -0.0017 0.0003 -0.0019 37 FE2 2px -0.0013 0.0201 0.0017 0.0034 0.0163 -0.0141 0.0326 0.0769 -0.0180 0.0448 38 FE2 2px 0.0011 -0.0454 0.0136 -0.0147 -0.0514 0.0278 -0.0675 -0.1414 0.0392 -0.0927 39 FE2 2px 0.0995 0.4305 -0.4365 0.1360 0.4157 -0.1539 -0.1817 0.4590 -0.2577 0.2968 40 FE2 2px 0.0057 0.0347 0.1191 -0.0352 -0.2088 -0.0572 -0.1615 0.3625 -0.0408 0.1216 41 FE2 2pz 0.0028 -0.0017 -0.0009 0.0025 0.0000 -0.0011 -0.0001 -0.0006 0.0020 -0.0002 42 FE2 2pz 0.0502 -0.0227 -0.0023 0.1085 -0.0100 0.0922 0.0017 0.0043 -0.0196 0.0291 43 FE2 2pz -0.1424 0.0798 0.0128 -0.2704 0.0249 -0.1646 -0.0028 -0.0127 0.0689 -0.0832 44 FE2 2pz 1.1944 -0.6707 -0.1207 2.3297 -0.4059 0.5504 0.1210 0.0290 -0.6844 1.4528 45 FE2 2pz -0.1967 0.2392 0.1059 1.1269 -0.5516 0.0073 0.2311 -0.0798 0.7104 -0.4399 46 FE2 3d0 -0.0585 0.0385 0.0075 -0.0084 -0.0181 0.0123 -0.0012 0.0030 -0.0130 -0.0209 47 FE2 3d0 0.2375 -0.1334 -0.0163 0.1056 0.0508 -0.0294 0.0114 -0.0419 0.0551 0.2139 48 FE2 3d0 -0.1827 0.1043 0.0228 1.6309 -0.3400 0.3806 -0.1365 0.0890 0.0003 0.2565 49 FE2 3d1+ -0.0365 -0.0418 -0.0383 0.0077 0.0642 -0.0137 0.0561 0.0478 0.0007 0.0184 50 FE2 3d1+ 0.1888 0.2291 0.0664 -0.0164 -0.2079 0.0471 -0.3091 -0.1971 -0.0095 -0.0848 51 FE2 3d1+ 0.0018 0.0252 -0.0754 0.3274 1.3711 -0.2325 0.4813 0.1893 -0.3330 0.5237 52 FE2 3d2+ -0.0577 -0.0009 -0.1019 -0.0216 -0.0243 -0.0008 0.0533 -0.0120 0.0058 -0.0075 53 FE2 3d2+ 0.2500 0.0494 0.3592 0.0999 0.1349 0.0003 -0.2502 0.0163 -0.0398 0.0400 54 FE2 3d2+ -0.6388 0.0867 -1.1220 -0.2869 -0.5790 0.0212 0.4566 0.2248 0.1698 -0.2386 55 FE2 4f0 -0.0549 0.0441 0.0274 0.0455 -0.0178 0.0143 -0.0012 -0.0158 0.0451 0.0121 56 FE2 4f1+ 0.0437 0.0399 -0.0153 0.0176 0.0469 -0.0044 -0.0129 0.0050 -0.0065 0.0057 57 FE2 4f2+ 0.0163 0.0507 -0.0612 0.0034 0.0330 -0.0038 0.0013 0.0053 -0.0089 0.0123 58 FE2 4f3+ 0.0509 -0.0325 -0.0154 0.0132 0.0122 -0.0053 -0.0047 0.0022 -0.0038 0.0095 59 H1 1s 0.5243 0.1843 -0.5252 -0.0228 0.1854 -0.3211 0.2487 -0.1214 0.1893 0.1440 60 H1 1s -1.3402 -0.6039 1.0035 -0.5306 0.1625 1.3022 0.4601 0.0800 0.8207 0.1777 61 H23 1s 0.0733 -0.6991 0.3364 -0.1571 -0.0446 -0.5456 -0.3197 -0.1529 0.3258 0.2857 62 H23 1s 0.2930 1.9610 -0.3306 -0.7376 0.6462 2.2946 -0.6482 -0.7931 1.4222 -0.0973 63 O1 1s -0.5351 0.1264 -0.0588 0.0680 -0.3342 -0.3509 -0.3187 0.0808 0.0988 -0.0049 64 O1 1s -0.9197 0.2850 -0.1485 0.1026 -0.6736 -0.7161 -0.8175 0.0703 0.2472 0.0315 65 O1 2px -0.3139 -0.1438 0.1466 -0.1541 0.0533 0.2396 0.2118 0.0088 0.1659 0.0867 66 O1 2px 1.1623 0.3210 -0.3426 0.5837 -0.2047 -0.7435 -0.8146 0.0473 -0.9755 -0.4880 67 O1 2px 0.5534 -0.2949 -0.1262 0.1352 -0.2259 -0.0962 -0.1330 0.1133 -1.4614 -0.3801 68 O1 2pz 0.0867 0.0604 0.1309 0.0782 -0.1755 0.0273 -0.0212 -0.0024 0.0111 -0.1791 69 O1 2pz -0.2550 -0.2055 -0.3626 0.0036 0.4973 -0.0267 0.0773 0.0171 -0.0279 0.7485 70 O1 2pz 0.1484 0.0770 -0.2099 0.2471 -1.5229 0.0062 -0.0013 0.3331 0.1271 -2.0696 71 O1 3d0 0.0766 -0.0935 -0.0977 -0.0136 0.0674 -0.0573 0.0964 -0.0732 0.0957 -0.0218 72 O1 3d1+ -0.0596 0.0086 -0.0847 -0.2279 0.0980 -0.0703 0.0056 0.0059 -0.0187 -0.0793 73 O1 3d2+ -0.2472 -0.0239 0.1531 0.0393 -0.0526 0.0289 -0.0343 -0.0222 0.0695 -0.0010 74 O23 1s -0.5537 0.7863 0.3781 0.3574 -0.0597 -0.5536 0.4240 -0.0951 0.1392 0.4512 75 O23 1s -1.0982 1.4522 0.7614 0.6272 -0.0559 -1.1100 1.0323 -0.2401 0.4099 1.2192 76 O23 2px 0.1269 -0.4126 0.0994 0.1896 0.0806 -0.2065 0.2682 -0.2670 -0.1785 -0.1168 77 O23 2px -0.4810 1.2397 -0.0697 -0.6258 -0.1336 0.6883 -0.8746 0.5421 0.9719 0.5564 78 O23 2px -0.2917 -0.1060 0.2684 -0.1482 0.4467 -0.0503 0.6006 -1.9002 1.2601 -0.4434 79 O23 2py -0.1492 -0.3299 -0.0829 0.1560 -0.1730 -0.3922 0.0988 0.3740 -0.1943 -0.0635 80 O23 2py 0.3255 1.3660 0.4744 -0.5849 0.6185 1.2785 -0.5396 -1.4742 1.2977 0.6187 81 O23 2py -0.1428 0.5571 0.1560 -0.0093 0.2954 0.1700 -1.0539 -0.2582 2.4022 0.4676 82 O23 2pz -0.2305 -0.0275 -0.2002 0.2182 0.0136 0.0523 0.0452 0.0595 0.0139 -0.3663 83 O23 2pz 0.7744 0.1100 0.5979 -0.1674 -0.0648 0.0339 -0.1538 -0.3247 0.0299 1.4874 84 O23 2pz -0.3195 0.0628 -0.0405 1.2207 0.4329 0.1264 0.5663 0.3742 0.4247 -3.6525 85 O23 3d2- -0.2108 0.2169 -0.0095 0.0726 -0.0247 0.0435 -0.0003 -0.0213 0.1391 -0.0365 86 O23 3d1- 0.0467 -0.0237 -0.1192 0.4115 -0.0483 0.1774 0.0093 -0.0710 0.0752 0.1086 87 O23 3d0 0.1095 -0.0903 0.0400 -0.0411 0.0496 -0.0903 -0.1670 -0.0133 0.2045 -0.0115 88 O23 3d1+ 0.0435 0.0031 0.0419 0.2688 0.1011 0.0695 0.0103 -0.0250 0.0055 0.1119 89 O23 3d2+ -0.0086 -0.3480 0.0256 -0.0767 -0.0508 -0.0313 -0.0503 -0.0082 -0.0673 -0.0581 90 N12 1s -0.0121 -0.0017 0.0012 -0.0186 0.0164 -0.0022 -0.0089 -0.0065 0.0363 0.0104 91 N12 2px 0.2449 0.1656 0.2355 0.0191 0.0175 0.0402 0.4425 -0.0505 0.0550 0.0611 92 N12 2px 0.1438 -0.0949 -0.0045 -0.1549 -0.3279 0.0135 0.5115 -0.0886 -0.0498 -0.2738 93 N12 2py 0.0543 -0.3354 -0.2784 0.0541 -0.1029 0.2211 -0.2522 0.0758 0.1473 0.3793 94 N12 2py 0.1370 0.0989 0.1812 -0.2136 0.0903 -0.0502 0.0146 0.3666 -0.1885 0.0469 95 N12 2pz -0.2428 0.1851 0.0950 0.0221 0.1961 -0.2230 -0.1428 -0.0930 -0.1650 -0.3549 96 N12 2pz -0.0412 0.1460 -0.0112 0.0953 -0.2807 -0.0814 0.1484 -0.1911 -0.0787 -0.4616 97 N3 1s 0.0115 0.0020 0.0000 -0.0003 0.0252 0.0093 -0.0173 -0.0169 0.0181 0.0106 98 N3 2px 0.0726 0.0213 0.0271 -0.0615 -0.3300 -0.0331 0.2631 0.2338 0.1874 -0.0363 99 N3 2px 0.0870 0.0822 0.1692 0.0750 -0.2211 0.0071 0.2922 0.1340 0.2723 0.1512 100 N3 2pz 0.0742 0.0210 0.0326 -0.0200 -0.1846 -0.0030 0.1857 0.0679 0.1148 0.0240 101 N3 2pz -0.0556 -0.0127 0.0071 0.0818 0.0601 -0.0181 -0.0517 0.2573 -0.0215 -0.0443 102 N45 1s -0.0107 0.0033 -0.0089 0.0280 -0.0017 0.0170 -0.0024 0.0064 0.0611 -0.0426 103 N45 2px -0.0408 0.0148 -0.3127 -0.1231 0.0829 0.0123 0.3706 -0.1586 0.1156 -0.1985 104 N45 2px 0.0416 -0.0514 -0.0315 0.2854 0.3991 0.0490 0.3832 -0.1654 -0.2025 0.0296 105 N45 2py 0.2537 -0.1573 0.2215 -0.0501 0.1789 0.0123 -0.2319 0.3768 0.2309 -0.3137 106 N45 2py -0.1878 0.0237 -0.3659 0.2996 -0.1771 0.2193 -0.0264 0.4987 -0.0114 -0.2525 107 N45 2pz 0.1933 -0.1332 -0.0667 -0.0084 0.3504 0.0453 0.1133 0.3558 0.2572 -0.3616 108 N45 2pz 0.0241 -0.0785 -0.0395 0.2423 -0.2739 0.1843 -0.1634 0.3902 0.4092 -0.8879 109 N6 1s 0.0097 -0.0020 0.0067 0.0161 0.0021 0.0069 -0.0036 -0.0014 0.0207 -0.0048 110 N6 2px -0.0250 0.0314 0.0937 0.1430 0.0913 -0.0001 0.0269 0.1707 -0.0582 0.1579 111 N6 2px -0.1010 0.0198 -0.2591 -0.1650 0.1646 -0.1034 0.2192 0.1672 0.1332 0.0844 112 N6 2pz 0.0709 -0.0519 0.0070 -0.1385 -0.2381 0.0305 -0.1594 -0.2522 0.0387 -0.1781 113 N6 2pz 0.0078 0.0230 -0.0468 0.1303 0.1177 0.0137 0.0659 -0.1546 0.0337 -0.2905 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0015 0.0337 0.0263 0.0366 0.0052 -0.0102 0.0449 -0.0249 -0.0074 -0.0053 2 FE1 1s 0.0088 0.2134 0.1669 0.2345 0.0364 -0.0707 0.3298 -0.2233 -0.0393 0.0598 3 FE1 1s -0.0339 -0.4172 -0.3281 -0.4263 -0.0446 0.1207 -0.5362 0.3418 0.1401 -0.0881 4 FE1 1s -0.2617 -0.1367 -0.1814 0.1546 -0.2040 0.3174 0.3951 -1.4620 -1.2055 -0.4212 5 FE1 1s -0.2428 0.9874 1.0463 1.4744 -2.3299 -1.6157 -5.7285 15.8730 -1.3432 -0.4056 6 FE1 1s -0.0145 0.0440 -0.0265 0.0089 -0.1381 -0.0903 -0.1037 0.7393 -0.8225 0.5099 7 FE1 2px 0.0063 0.0014 0.0051 -0.0083 0.0067 -0.0003 -0.0020 0.0034 0.0021 0.0003 8 FE1 2px -0.1197 -0.0091 -0.1366 0.1587 -0.0455 -0.0073 0.0161 -0.0102 -0.0097 -0.0001 9 FE1 2px 0.2365 0.0189 0.3282 -0.3663 0.0950 0.0139 -0.0494 0.0214 0.0275 0.0006 10 FE1 2px -1.0276 -0.5604 -1.4726 2.0292 -0.4804 -0.4537 0.2644 -0.1716 -0.2389 0.1307 11 FE1 2px -0.5179 -0.0753 -0.4280 0.4828 -0.0714 -0.5745 -0.1021 -0.1717 -0.1231 -0.0208 12 FE1 2pz 0.0003 0.0018 0.0013 0.0010 -0.0047 -0.0006 -0.0060 0.0207 -0.0324 -0.0580 13 FE1 2pz -0.0146 -0.0831 -0.0658 -0.0592 0.0340 0.0115 0.0114 -0.0820 0.0950 0.0362 14 FE1 2pz 0.0388 0.2238 0.1799 0.1693 -0.0742 -0.0406 0.0099 0.2110 -0.2723 -0.1286 15 FE1 2pz -0.1897 -0.9682 -0.6563 -0.6268 0.5671 -0.0238 -0.0727 -1.1412 3.2932 0.6121 16 FE1 2pz 0.0011 -0.4048 -0.3238 -0.4305 0.5091 0.5135 0.7258 -3.8505 1.3518 -1.3403 17 FE1 3d0 -0.0017 0.0045 0.0043 0.0056 0.0029 -0.0251 0.0693 -0.0015 -0.0293 -0.0011 18 FE1 3d0 -0.0008 -0.0375 -0.0623 -0.0368 -0.0417 0.1542 -0.4219 0.0373 0.0995 0.0317 19 FE1 3d0 0.2464 0.5567 0.5821 0.0957 0.1088 -0.8623 3.4783 -0.6681 -3.3015 -0.5724 20 FE1 3d1+ 0.0274 -0.0041 0.0030 -0.0078 -0.0343 0.0208 0.0105 -0.0065 0.0062 -0.0006 21 FE1 3d1+ -0.1599 0.0307 0.0061 -0.0130 0.2233 -0.0759 -0.0229 0.0413 -0.0306 0.0179 22 FE1 3d1+ 0.5474 0.6161 1.4950 -1.5442 -1.9039 0.3888 -0.2094 -0.3964 0.2894 0.1726 23 FE1 3d2+ -0.0195 -0.0009 0.0323 -0.0112 -0.0656 0.0318 0.0159 -0.0046 0.0076 0.0025 24 FE1 3d2+ 0.1118 -0.0051 -0.1734 0.0789 0.3704 -0.1976 -0.1170 0.0250 -0.0447 -0.0311 25 FE1 3d2+ -0.1099 0.0443 -0.0197 0.3057 -2.5030 1.1075 0.8858 -0.2673 0.2344 0.2650 26 FE1 4f0 0.0052 0.0360 0.0328 0.0360 0.0030 0.0066 -0.0155 -0.0116 0.0191 -0.0150 27 FE1 4f1+ -0.0193 -0.0055 -0.0370 0.0388 0.0082 -0.0005 0.0123 0.0033 -0.0036 0.0058 28 FE1 4f2+ -0.0084 -0.0056 0.0613 -0.0501 0.0027 -0.0043 -0.0165 -0.0019 0.0046 -0.0003 29 FE1 4f3+ 0.0123 0.0504 0.0421 0.0401 -0.0006 -0.0097 0.0199 0.0172 -0.0187 -0.0024 30 FE2 1s -0.0039 0.0276 0.0418 0.0406 -0.0028 -0.0182 0.0026 0.0418 0.0182 -0.0082 31 FE2 1s -0.0246 0.1750 0.2678 0.2607 -0.0263 -0.1258 0.0062 0.3901 0.1534 0.0521 32 FE2 1s 0.0347 -0.3229 -0.4808 -0.4744 0.0120 0.2172 -0.0561 -0.6114 -0.3199 -0.0682 33 FE2 1s -0.4104 -0.4303 -0.0944 0.1478 -0.3857 0.1930 -1.6572 1.1933 1.4036 -0.1846 34 FE2 1s 0.6611 0.0320 -0.1395 -0.8109 2.6684 1.2973 6.4270 -15.9428 1.1092 -1.1276 35 FE2 1s 0.0054 -0.0668 0.0023 -0.0184 0.1557 0.0945 0.1221 -0.6583 0.8730 0.2513 36 FE2 2px -0.0065 -0.0073 0.0025 0.0070 -0.0053 -0.0095 -0.0008 -0.0033 -0.0019 -0.0008 37 FE2 2px 0.0889 0.1668 -0.0423 -0.1127 0.0495 0.0587 0.0024 0.0080 0.0046 -0.0009 38 FE2 2px -0.1622 -0.3714 0.0986 0.2490 -0.1158 -0.1272 -0.0056 -0.0228 -0.0149 0.0030 39 FE2 2px 0.7287 1.5956 0.0248 -1.4839 0.6422 0.3890 -0.2013 0.1288 0.1285 -0.0268 40 FE2 2px 0.6338 0.4744 -0.1237 -0.3874 0.4977 -0.1235 -0.2031 0.0499 -0.0167 -0.0481 41 FE2 2pz 0.0002 0.0004 -0.0019 -0.0018 -0.0036 0.0004 -0.0086 0.0301 -0.0343 0.0672 42 FE2 2pz 0.0088 0.0565 0.0760 0.0677 0.0404 -0.0140 0.0665 -0.0857 0.0857 -0.0390 43 FE2 2pz -0.0209 -0.1603 -0.2117 -0.1943 -0.1008 0.0522 -0.1842 0.2039 -0.2542 0.1533 44 FE2 2pz -0.0878 0.3750 0.7436 0.8131 0.5955 -0.1391 0.2825 -1.4967 2.9497 -0.9415 45 FE2 2pz 0.1356 0.0931 0.1911 0.0592 0.7632 0.1564 1.6715 -3.4270 1.6343 1.0161 46 FE2 3d0 -0.0007 0.0052 0.0082 0.0074 -0.0063 -0.0186 0.0115 0.0371 0.0408 -0.0063 47 FE2 3d0 -0.0151 -0.0804 -0.0529 -0.0461 0.0558 0.1259 -0.0840 -0.2525 -0.1831 0.0441 48 FE2 3d0 0.0051 0.6842 0.5837 0.6705 -0.1379 -1.2940 0.2921 2.2671 4.0156 -0.5699 49 FE2 3d1+ 0.0516 0.0389 -0.0119 -0.0281 -0.0149 -0.0083 -0.0083 -0.0106 0.0001 0.0036 50 FE2 3d1+ -0.2702 -0.1628 0.0850 0.0809 0.1027 0.0461 0.0240 0.0479 -0.0022 -0.0212 51 FE2 3d1+ 0.6135 1.9268 -0.2794 -1.2225 -0.8779 -0.7076 -0.4501 -0.4745 -0.0001 0.0860 52 FE2 3d2+ 0.0272 -0.0095 0.0155 -0.0116 0.0216 0.0647 0.0250 0.0249 0.0093 -0.0043 53 FE2 3d2+ -0.1254 0.0846 -0.0715 0.0336 -0.1284 -0.3806 -0.1526 -0.1442 -0.0533 0.0207 54 FE2 3d2+ -0.1229 -0.2527 0.2455 -0.2979 1.3210 2.2048 0.8569 0.8638 0.2877 -0.1659 55 FE2 4f0 -0.0018 -0.0335 -0.0313 -0.0300 -0.0042 -0.0035 -0.0047 0.0057 0.0274 0.0116 56 FE2 4f1+ -0.0062 0.0328 -0.0081 -0.0192 -0.0014 0.0071 0.0000 0.0006 0.0014 0.0021 57 FE2 4f2+ -0.0222 0.0534 -0.0172 -0.0169 0.0140 0.0053 0.0032 0.0010 -0.0007 -0.0034 58 FE2 4f3+ 0.0027 0.0407 0.0445 0.0424 0.0132 -0.0143 0.0303 -0.0037 0.0159 -0.0060 59 H1 1s -0.1301 -0.0549 -0.1377 -0.0465 -0.0930 0.4210 -0.0571 -0.0359 0.0040 0.0279 60 H1 1s 0.3496 0.2478 -0.2870 -0.0171 0.3008 -0.1748 -0.1395 -0.0480 -0.0797 0.3397 61 H23 1s 0.0818 -0.2649 -0.1407 -0.1536 0.1036 -0.0168 -0.6274 -0.2277 -0.1335 -0.0645 62 H23 1s -0.0810 -0.0547 0.3427 -0.1273 -0.0091 0.2556 0.1857 0.0584 0.1037 1.1173 63 O1 1s 0.0126 -0.9651 0.2807 -0.7461 -0.1787 -0.4058 -0.2203 -0.0196 0.0179 -0.1142 64 O1 1s -0.0116 -2.2875 0.7622 -1.7143 -0.4288 -0.7918 -0.7130 -0.1350 0.0372 -0.2352 65 O1 2px 0.0105 -0.0788 -0.1202 -0.1055 -0.0189 0.1287 -0.0647 -0.0198 0.0043 0.0380 66 O1 2px -0.0328 0.5623 0.5070 0.6715 0.1156 -0.6466 0.4242 0.1211 -0.0145 -0.2519 67 O1 2px -0.2659 -0.4913 0.3650 -0.1900 -0.3045 -0.3028 -0.0027 0.0243 0.1219 -0.6831 68 O1 2pz 0.2598 -0.0684 -0.1158 0.0731 -0.0153 0.0514 0.0193 -0.0381 -0.0594 0.0132 69 O1 2pz -0.7490 0.3355 0.4999 -0.4776 0.1326 -0.1518 -0.0967 0.1842 0.2814 -0.0615 70 O1 2pz 2.2166 -0.1573 -0.3648 -0.8364 2.3885 1.4002 1.7719 -2.6810 -2.3508 -0.1494 71 O1 3d0 0.0252 0.0724 0.0576 0.0500 0.0421 -0.0568 -0.0001 0.0096 -0.0070 0.0020 72 O1 3d1+ -0.0801 -0.0358 -0.0464 0.0858 -0.0466 -0.0302 0.0111 0.0262 -0.0578 0.0028 73 O1 3d2+ 0.0301 0.0267 -0.0243 -0.0111 0.0463 -0.0976 -0.0088 0.0113 -0.0064 0.0270 74 O23 1s -0.2851 -0.4673 -1.7362 -0.7656 -0.1796 0.2143 0.3676 0.1946 0.0700 -0.2674 75 O23 1s -0.6061 -1.0139 -4.0787 -1.6752 -0.3199 0.7129 0.4747 0.2713 0.0776 -0.6229 76 O23 2px -0.0243 0.1433 0.0043 0.1303 0.0181 0.0249 0.1501 0.0640 0.0127 -0.0533 77 O23 2px 0.0324 -0.8007 -0.1932 -0.6740 -0.1539 0.1793 -0.6828 -0.2714 -0.0397 0.3258 78 O23 2px -0.1952 -0.8725 1.4424 -0.1766 -0.9893 2.7380 1.1464 0.5129 0.4636 0.8630 79 O23 2py 0.0455 0.1635 0.2013 0.1573 -0.0132 -0.0598 0.1685 0.0364 0.0198 -0.0295 80 O23 2py -0.2029 -0.8647 -1.3120 -0.8676 0.1440 0.2467 -1.0380 -0.2744 -0.1291 0.3037 81 O23 2py 0.2427 0.5384 0.0228 0.2068 0.8725 -1.4944 -1.1214 -0.4943 -0.3730 1.6729 82 O23 2pz -0.2036 0.0833 0.0167 -0.1738 -0.0238 0.0198 -0.0418 -0.1178 -0.0994 0.0280 83 O23 2pz 0.5570 -0.4655 -0.1545 0.7851 0.0509 -0.1217 0.1941 0.4805 0.4549 -0.1165 84 O23 2pz -1.5367 0.0418 -0.3325 -0.6391 -1.3714 0.0205 3.1673 -7.5821 -4.9275 0.4295 85 O23 3d2- -0.0050 -0.1199 0.1622 -0.0487 -0.0756 0.1015 0.0842 0.0439 0.0394 0.0599 86 O23 3d1- -0.0857 -0.1097 -0.0432 0.1110 0.0938 0.0263 0.0004 -0.0446 0.0828 -0.0124 87 O23 3d0 0.0319 0.1291 0.1310 0.1199 0.0027 0.0326 0.0547 0.0271 0.0070 0.0189 88 O23 3d1+ -0.0087 0.0709 0.0171 -0.0510 -0.1731 -0.0629 -0.0179 -0.1031 0.0545 0.0145 89 O23 3d2+ 0.0241 -0.1801 0.2417 -0.0691 -0.0597 0.0819 -0.0153 -0.0038 0.0180 -0.0271 90 N12 1s 0.0302 0.0491 0.0579 -0.0152 -0.0181 -0.0252 -0.0642 0.1784 -0.1265 -0.6768 91 N12 2px -0.1691 -0.0857 0.3857 -0.4875 0.3955 -0.2936 -0.0534 0.0393 -0.0383 0.0021 92 N12 2px -0.4806 -0.1487 0.0174 -0.0238 1.0790 -0.6377 0.3325 -0.2132 -0.3403 -0.1084 93 N12 2py 0.1155 -0.0579 -0.1175 -0.0610 -0.3155 -0.0312 0.2754 0.0250 -0.0416 -0.1025 94 N12 2py 0.1885 0.0858 -0.0136 0.0267 -0.8712 0.1679 1.2382 -0.6607 -0.2661 0.1943 95 N12 2pz 0.0125 0.1076 -0.0522 0.3022 0.0741 0.1890 -0.4892 0.0907 0.1743 -0.1933 96 N12 2pz -0.0790 -0.1160 -0.5032 0.4472 0.5030 0.4703 -0.7234 -0.4589 0.4770 0.7348 97 N3 1s -0.0189 -0.0070 -0.0271 0.0548 0.0082 0.0056 0.0037 0.0829 -0.0568 -0.2900 98 N3 2px -0.0937 0.1579 0.1357 0.0950 -0.2662 0.0411 -0.2282 0.0495 -0.0466 -0.1724 99 N3 2px -0.1128 0.0806 -0.0279 0.1361 -0.4622 0.1805 -0.4016 0.2120 0.1891 0.3175 100 N3 2pz -0.0663 0.0456 -0.0122 0.0967 -0.0947 0.0554 -0.0593 0.1135 -0.0111 -0.1961 101 N3 2pz 0.0440 0.1358 0.2916 -0.3231 -0.4165 0.1073 -0.5320 -0.5160 0.3390 0.5784 102 N45 1s -0.0161 -0.0123 0.0260 0.0488 0.0334 -0.0359 0.0652 -0.2151 0.0914 -0.4978 103 N45 2px 0.4767 -0.3960 -0.0405 0.1893 -0.2703 -0.4276 -0.1006 -0.0799 0.0519 0.0113 104 N45 2px 0.7022 0.2816 -0.1194 -0.0252 -0.5771 -0.9127 -0.3594 0.3276 0.2861 0.0325 105 N45 2py -0.2012 -0.0851 -0.1603 -0.1738 0.1457 0.1247 0.0814 0.1707 0.0529 -0.0746 106 N45 2py -0.3253 -0.0606 0.0856 -0.0121 0.3835 0.4635 0.2101 1.2512 0.7602 0.0552 107 N45 2pz 0.1142 -0.2553 -0.2011 -0.0845 -0.0221 -0.0804 0.0085 0.3954 0.2465 0.1262 108 N45 2pz 0.0747 -0.3625 -0.0210 0.1734 0.2550 -0.2770 0.4694 -0.0769 0.6824 -0.6545 109 N6 1s 0.0277 0.0470 0.0059 -0.0223 0.0184 0.0357 0.0390 -0.1060 0.0439 -0.2431 110 N6 2px 0.0381 -0.2095 0.1401 0.2359 0.1190 0.0205 -0.0291 -0.0150 -0.0709 0.0101 111 N6 2px 0.0887 -0.0681 0.0050 -0.0806 0.3359 0.4929 0.1583 -0.4411 -0.3084 -0.0313 112 N6 2pz -0.0988 0.1938 -0.1327 -0.2287 -0.1685 -0.1311 -0.0223 0.1033 0.1431 0.0897 113 N6 2pz 0.0210 0.5778 -0.1337 -0.3460 -0.3357 -0.2915 0.1700 -0.1421 0.3539 -0.3260 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0006 0.0012 0.0073 -0.0041 0.0122 -0.0008 0.0058 0.0013 0.0046 0.0139 2 FE1 1s 0.0428 -0.0169 -0.1282 0.0821 -0.0078 0.0067 -0.0303 -0.0125 -0.0344 -0.0521 3 FE1 1s -0.0819 0.0307 0.2439 -0.1587 0.0058 -0.0037 0.0771 0.0326 0.0790 0.1299 4 FE1 1s 0.2591 0.0173 -0.4341 0.2836 0.7240 -0.1201 -0.6378 -0.1240 -0.8842 -0.5419 5 FE1 1s -1.2297 0.1328 5.4112 -2.9234 -0.7823 -2.4770 -0.6751 -1.3162 4.6401 1.6642 6 FE1 1s 0.0262 -0.1149 0.0235 0.0847 -0.4888 -0.1635 -0.0347 -0.1811 0.2974 -0.0830 7 FE1 2px -0.0212 0.0076 0.0056 0.0336 0.0085 -0.0442 0.0298 -0.0348 -0.0066 0.0927 8 FE1 2px -0.0030 -0.0044 -0.0036 -0.0108 0.0018 -0.0037 0.0045 -0.0039 -0.0001 0.0221 9 FE1 2px -0.0080 0.0150 0.0177 0.0705 0.0044 -0.0433 0.0336 -0.0373 -0.0131 0.0635 10 FE1 2px -0.2568 -0.2462 -0.2124 -0.6260 0.0819 -0.1311 -0.0859 0.2146 0.1010 -0.3562 11 FE1 2px 0.5569 0.1378 0.0983 0.1150 -0.1010 0.2829 -0.1253 0.2244 -0.1153 -0.0911 12 FE1 2pz -0.0039 0.0028 0.0304 -0.0172 0.0647 -0.0092 -0.0023 -0.0113 0.0489 0.0042 13 FE1 2pz 0.0002 0.0060 0.0055 -0.0033 0.0012 0.0089 0.0113 0.0006 0.0126 0.0042 14 FE1 2pz -0.0054 -0.0157 0.0141 -0.0090 0.0723 -0.0420 -0.0427 -0.0175 0.0274 -0.0069 15 FE1 2pz 0.0978 0.2674 -0.1313 0.1641 -0.7111 0.3764 0.4757 0.0502 0.1979 -0.1221 16 FE1 2pz -0.0187 0.2510 -0.5137 0.0733 1.0993 0.8161 0.6123 0.6255 -0.7194 0.1948 17 FE1 3d0 -0.0009 0.0015 0.0074 -0.0076 0.0034 0.0025 -0.0025 0.0027 -0.0066 0.0008 18 FE1 3d0 -0.0013 -0.0047 -0.0294 0.0383 -0.0099 -0.0463 -0.0114 -0.0304 0.0638 -0.0200 19 FE1 3d0 0.2839 -0.3381 -0.4746 0.0075 0.0155 1.3497 0.7687 0.7104 -1.7408 0.4343 20 FE1 3d1+ 0.0230 0.0014 0.0024 0.0051 -0.0017 0.0009 0.0032 0.0037 -0.0009 -0.0063 21 FE1 3d1+ -0.1588 -0.0179 -0.0089 -0.0200 0.0185 -0.0172 -0.0441 -0.0571 0.0153 0.0777 22 FE1 3d1+ 0.4402 -0.3167 0.1758 0.3797 -0.0756 -0.3970 0.0467 0.9587 -0.0092 0.4284 23 FE1 3d2+ -0.0179 0.0041 -0.0046 0.0057 -0.0003 -0.0085 0.0017 -0.0007 0.0005 0.0066 24 FE1 3d2+ 0.1223 0.0008 0.0241 -0.0241 -0.0018 0.0589 0.0264 -0.0239 -0.0153 -0.0714 25 FE1 3d2+ -0.3911 -0.2423 -0.1502 -0.2346 -0.1432 -0.0307 -0.6347 1.3708 0.1903 0.1366 26 FE1 4f0 -0.0015 0.0015 0.0039 -0.0017 0.0104 -0.0066 -0.0049 -0.0017 0.0042 0.0014 27 FE1 4f1+ -0.0134 -0.0154 -0.0022 -0.0167 0.0013 -0.0018 -0.0052 0.0093 0.0012 0.0076 28 FE1 4f2+ 0.0054 -0.0080 0.0050 0.0057 -0.0002 -0.0010 0.0081 0.0042 -0.0025 -0.0028 29 FE1 4f3+ 0.0004 -0.0033 0.0003 -0.0013 -0.0024 0.0020 0.0025 0.0030 -0.0038 0.0038 30 FE2 1s -0.0013 0.0020 0.0006 -0.0020 0.0215 0.0046 0.0070 0.0066 0.0005 0.0013 31 FE2 1s -0.0029 0.0060 0.0784 -0.0417 -0.0544 -0.0461 -0.0474 -0.0242 0.0002 -0.0003 32 FE2 1s 0.0066 -0.0145 -0.1552 0.0828 0.0989 0.1018 0.1111 0.0543 0.0102 0.0062 33 FE2 1s -0.1234 0.1622 0.7042 -0.3108 0.4309 -0.9598 -0.9557 -0.4722 0.6493 -0.1590 34 FE2 1s 0.9491 0.0531 -4.6499 2.2381 2.6531 2.7433 0.9483 1.6624 -4.2044 -0.8794 35 FE2 1s 0.0618 0.0688 -0.3014 0.1351 -0.1483 0.1615 0.0246 0.1161 -0.4418 -0.1205 36 FE2 2px -0.0255 0.0178 -0.0065 0.0151 0.0034 -0.0280 0.0297 0.0147 0.0105 -0.0315 37 FE2 2px 0.0042 -0.0095 0.0080 0.0087 0.0024 -0.0005 0.0062 0.0026 0.0039 -0.0111 38 FE2 2px -0.0389 0.0373 -0.0296 -0.0109 -0.0016 -0.0356 0.0234 0.0134 0.0022 -0.0131 39 FE2 2px 0.1924 -0.3054 0.2791 0.2303 0.0514 0.0456 0.1782 -0.1153 -0.0767 -0.0094 40 FE2 2px 0.0599 0.2067 -0.1756 -0.1885 -0.0064 -0.0685 -0.0062 -0.2648 0.1338 0.1062 41 FE2 2pz 0.0036 -0.0074 -0.0181 0.0195 -0.0818 -0.0080 0.0028 -0.0231 0.0540 -0.0198 42 FE2 2pz 0.0003 0.0041 0.0044 -0.0022 -0.0124 -0.0092 -0.0084 -0.0060 0.0064 -0.0098 43 FE2 2pz 0.0025 -0.0186 -0.0322 0.0286 -0.0651 0.0174 0.0318 -0.0118 0.0615 0.0032 44 FE2 2pz -0.0630 0.2656 0.2717 -0.1735 0.6949 -0.3263 -0.3513 -0.0157 0.0428 -0.0680 45 FE2 2pz 0.3521 0.0608 -1.3357 0.7450 -0.2193 0.3175 -0.3163 0.1858 -1.5260 -0.6478 46 FE2 3d0 0.0012 0.0008 -0.0048 0.0018 0.0086 -0.0003 0.0001 -0.0009 0.0068 -0.0002 47 FE2 3d0 -0.0042 -0.0004 0.0141 -0.0046 -0.0383 0.0035 -0.0021 0.0071 -0.0821 -0.0121 48 FE2 3d0 -0.1902 0.2544 0.6791 -0.3390 -0.0775 -0.2426 0.1928 -0.2412 2.4923 0.4537 49 FE2 3d1+ -0.0115 -0.0070 0.0098 0.0179 -0.0010 0.0044 -0.0054 0.0076 0.0035 0.0011 50 FE2 3d1+ 0.0861 0.0288 -0.0493 -0.1009 0.0057 -0.0069 0.0301 -0.0719 -0.0214 -0.0148 51 FE2 3d1+ 0.0372 0.2085 0.1763 0.7624 -0.0935 -0.3924 0.0404 0.9051 -0.0455 0.4255 52 FE2 3d2+ -0.0114 0.0025 0.0082 0.0115 0.0018 0.0047 -0.0014 0.0006 0.0033 -0.0044 53 FE2 3d2+ 0.0762 -0.0005 -0.0498 -0.0577 -0.0106 -0.0432 0.0214 0.0144 -0.0220 0.0324 54 FE2 3d2+ -0.1804 -0.3506 0.3468 -0.0583 0.1031 0.8990 -0.4805 -1.0316 0.1446 -0.2999 55 FE2 4f0 -0.0006 0.0003 0.0001 -0.0010 -0.0052 -0.0005 0.0006 -0.0012 0.0022 -0.0003 56 FE2 4f1+ -0.0004 -0.0164 0.0080 0.0009 0.0003 0.0088 -0.0006 -0.0073 0.0005 -0.0037 57 FE2 4f2+ 0.0059 0.0112 0.0020 0.0095 -0.0021 0.0007 -0.0042 0.0073 0.0008 0.0011 58 FE2 4f3+ 0.0004 0.0009 -0.0018 0.0006 -0.0024 0.0032 0.0044 0.0009 0.0073 0.0016 59 H1 1s -0.3660 -0.1694 0.0972 0.0165 0.2200 -0.2415 0.1624 -0.0561 -0.0489 -0.1176 60 H1 1s 1.4612 0.7411 -0.4602 0.0248 -1.1533 1.2703 -0.9984 0.2804 0.2658 0.7042 61 H23 1s 0.3329 0.2107 0.0451 -0.1090 0.2438 0.0112 -0.4952 -0.0122 0.0513 0.1241 62 H23 1s -1.3753 -0.8869 -0.3550 0.5780 -1.3058 -0.2482 2.6874 0.0056 -0.4341 -0.8427 63 O1 1s 0.0214 -0.0034 0.0156 0.0091 0.0163 -0.0580 0.3019 -0.0081 0.0438 0.1088 64 O1 1s -0.1199 -0.1261 0.0918 0.0356 0.1988 -0.3927 0.9714 -0.1029 0.0263 0.2012 65 O1 2px -0.0379 -0.0191 0.0057 0.0112 -0.0087 0.0142 0.0059 0.0044 0.0098 0.0144 66 O1 2px 0.0883 0.0169 0.0130 -0.0746 0.1592 -0.1547 0.0307 -0.0396 -0.0753 -0.1511 67 O1 2px -1.5923 -0.8698 0.5423 -0.0463 1.2779 -1.3747 1.4805 -0.2663 -0.2042 -0.5706 68 O1 2pz -0.0164 -0.0037 -0.0250 -0.0045 0.0038 -0.0070 -0.0004 0.0272 0.0163 -0.0281 69 O1 2pz 0.0782 0.0133 0.1766 0.0347 -0.0306 0.0438 0.0226 -0.1615 -0.1679 0.2235 70 O1 2pz 0.1763 -0.2558 -1.0843 0.5932 0.4209 1.0382 0.3809 -0.1926 -1.2415 -1.0178 71 O1 3d0 -0.0213 0.0281 -0.0049 0.0296 -0.0009 -0.0268 0.0247 -0.0089 -0.0052 0.0021 72 O1 3d1+ 0.0101 -0.0015 0.0003 0.0015 -0.0045 0.0099 -0.0070 -0.0042 0.0057 -0.0048 73 O1 3d2+ -0.0094 0.0169 -0.0080 0.0171 -0.0242 0.0009 0.0053 0.0002 0.0019 0.0024 74 O23 1s -0.0292 0.0204 0.0779 -0.1086 -0.0143 0.3725 0.0169 0.1342 0.2271 0.1084 75 O23 1s 0.0779 0.1858 0.2341 -0.3359 0.1317 0.9789 -0.4480 0.3593 0.6145 0.3536 76 O23 2px 0.0141 0.0390 0.0030 0.0076 0.0082 0.0080 -0.0275 -0.0009 -0.0010 -0.0080 77 O23 2px -0.0826 -0.2500 -0.0180 -0.0517 -0.1215 0.0060 0.2304 0.0224 -0.0025 -0.0031 78 O23 2px -1.2753 -0.6427 -0.1403 0.4086 -0.6308 -0.1394 0.9775 0.0607 -0.2356 -0.8542 79 O23 2py -0.0438 -0.0544 0.0121 -0.0019 0.0169 -0.0200 -0.0317 -0.0043 -0.0104 0.0066 80 O23 2py 0.1044 0.2012 -0.0893 0.0622 -0.2184 0.0810 0.3746 0.0161 0.0180 -0.1200 81 O23 2py -0.9541 -0.8023 -0.4890 0.6462 -1.2314 -0.8389 2.4885 -0.2732 -0.8050 -0.8310 82 O23 2pz 0.0236 -0.0078 -0.0335 0.0437 0.0063 -0.0039 -0.0065 -0.0306 0.0106 0.0160 83 O23 2pz -0.1238 0.0474 0.2083 -0.3012 -0.0612 0.0317 0.0292 0.2296 -0.1555 -0.1030 84 O23 2pz 0.7843 -0.4301 -2.7531 1.3801 0.4619 1.1295 0.3097 1.3330 -3.0885 0.1638 85 O23 3d2- 0.0011 -0.0442 -0.0094 -0.0035 -0.0415 0.0067 0.0231 -0.0005 -0.0019 -0.0065 86 O23 3d1- 0.0113 0.0063 0.0087 -0.0046 0.0038 0.0348 -0.0019 -0.0300 -0.0189 -0.0155 87 O23 3d0 0.0258 -0.0338 -0.0027 -0.0236 -0.0093 0.0218 -0.0327 0.0061 0.0032 -0.0023 88 O23 3d1+ 0.0014 0.0061 -0.0139 0.0091 -0.0058 -0.0288 -0.0056 0.0627 -0.0040 0.0208 89 O23 3d2+ -0.0220 -0.0302 0.0146 -0.0064 0.0300 -0.0107 0.0017 -0.0011 0.0015 0.0067 90 N12 1s -0.6198 -0.1586 -0.9389 0.1810 -0.1731 0.0503 -0.4301 -0.0913 -0.0247 -0.0813 91 N12 2px -0.0372 -0.2355 0.0030 -0.1642 0.0275 0.0273 -0.1912 0.4499 0.1760 -0.5339 92 N12 2px 0.0695 0.4725 -0.2185 0.2952 -0.0661 0.2113 0.4873 -1.3238 -0.6322 1.1756 93 N12 2py -0.0144 0.2750 -0.1490 0.2227 0.0339 -0.1351 -0.0900 -0.4444 0.0727 -0.0857 94 N12 2py -0.0827 -0.6207 -0.0990 -0.3202 -0.1988 0.4747 0.2178 1.4235 -0.4943 0.1995 95 N12 2pz -0.0928 -0.2335 -0.0884 -0.1078 -0.1844 0.2385 0.1955 0.2639 -0.2220 0.4517 96 N12 2pz -0.0077 0.4128 -0.2526 0.4119 0.2474 -0.8343 -0.7705 -0.9770 0.7665 -1.4028 97 N3 1s 0.6600 -0.5082 -0.0770 0.3683 0.0670 -0.3260 0.0880 0.0438 0.0106 -0.0295 98 N3 2px 0.1095 0.2244 0.0501 0.0241 -0.0560 0.2949 0.1823 -0.0139 -0.1033 -0.3034 99 N3 2px -0.3834 -0.3765 0.0162 -0.1860 0.1751 -0.8214 -0.5406 0.0920 0.4796 0.6681 100 N3 2pz 0.1419 0.0087 0.0276 0.0656 -0.0128 0.1040 0.1423 -0.0090 -0.0397 -0.1310 101 N3 2pz 0.0477 -0.1068 -0.1893 0.1886 -0.0608 -0.5022 -0.4589 0.0862 0.1855 0.1608 102 N45 1s -0.3313 -0.0299 0.8924 0.3892 -0.6830 -0.2117 -0.4185 0.0193 -0.1054 -0.0138 103 N45 2px -0.0068 -0.3053 0.0998 -0.1753 0.0073 0.1792 -0.1706 -0.3778 -0.2318 0.0067 104 N45 2px 0.0179 0.5998 -0.0181 0.4624 -0.1739 -0.6130 0.3777 1.1473 0.7571 0.1187 105 N45 2py -0.0091 0.3404 0.0414 0.1679 -0.0735 -0.2913 -0.0821 0.3027 -0.2840 -0.0149 106 N45 2py -0.1242 -0.6374 0.3003 -0.3810 -0.0260 0.6663 0.0435 -1.0234 1.1137 0.0145 107 N45 2pz 0.0710 0.2342 -0.1288 -0.0309 0.2132 -0.2062 -0.1590 0.1212 -0.5384 -0.0330 108 N45 2pz -0.1159 -0.3064 0.1010 -0.1397 -0.0776 0.5955 0.5699 -0.3678 1.8854 0.1994 109 N6 1s 0.2302 0.0543 -0.1065 -0.7549 -0.3476 -0.4031 0.0962 -0.1811 -0.0604 -0.0766 110 N6 2px -0.0154 0.1313 -0.0420 0.1303 0.0171 0.0158 0.0450 0.0807 0.1260 0.1006 111 N6 2px -0.0069 -0.2882 0.0610 -0.0301 0.0998 0.1610 -0.1421 -0.1489 -0.5442 -0.2902 112 N6 2pz -0.0359 -0.2091 0.0928 0.0139 0.1328 0.0956 -0.1297 -0.1013 -0.2109 -0.1185 113 N6 2pz 0.0197 0.3396 -0.0993 0.1759 -0.1053 -0.1292 0.3818 0.4122 0.7942 0.4176 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0085 -0.0544 0.0030 -0.0081 -0.0024 -0.0088 -0.0211 0.0232 0.5769 -1.6120 2 FE1 1s 0.0095 0.0471 0.0024 -0.0303 0.0212 -0.0236 -0.0195 0.0202 0.5824 -1.6799 3 FE1 1s -0.0303 -0.1658 -0.0023 0.0556 -0.0425 0.0310 0.0096 -0.0088 -0.3527 1.0910 4 FE1 1s 0.3884 1.4813 0.0042 -0.2097 0.1422 -0.0422 0.0045 -0.1241 0.2943 -1.0631 5 FE1 1s -0.0664 -0.2211 0.2646 -1.5699 -0.1444 -0.2013 0.3573 1.3632 0.1222 -0.0759 6 FE1 1s -0.0094 0.0262 0.0427 -0.1484 -0.0743 0.0691 0.1014 0.0992 0.0185 -0.3390 7 FE1 2px -0.0207 -0.0102 0.4182 0.0634 0.8539 0.7691 0.1911 0.0950 0.0017 -0.0021 8 FE1 2px -0.0121 -0.0050 0.2829 0.0432 0.5886 0.5310 0.1365 0.0757 0.0013 -0.0018 9 FE1 2px 0.0085 0.0023 -0.1597 -0.0249 -0.3535 -0.3211 -0.0861 -0.0679 -0.0007 0.0016 10 FE1 2px -0.0182 -0.1232 -0.1523 -0.0107 0.2577 0.2503 0.7444 0.3040 -0.0040 0.0016 11 FE1 2px 0.0872 0.3216 0.5417 0.1523 -0.0608 -0.0089 -1.6141 3.1328 -0.0338 0.0600 12 FE1 2pz -0.0024 0.0238 0.0015 0.8161 -0.6612 0.6627 0.0248 -0.0420 -0.0040 0.0095 13 FE1 2pz -0.0023 0.0058 0.0013 0.5632 -0.4597 0.4615 0.0180 -0.0327 -0.0075 0.0191 14 FE1 2pz 0.0037 0.0179 -0.0004 -0.3466 0.2822 -0.2846 -0.0121 0.0272 0.0144 -0.0492 15 FE1 2pz -0.1330 -0.3189 -0.0543 0.7012 -0.2414 0.2462 0.0480 -0.0580 0.0482 0.5169 16 FE1 2pz -0.1826 -0.9276 -0.1123 0.4100 0.1958 -0.1802 -0.2479 -0.4446 -0.0927 0.5226 17 FE1 3d0 0.0018 0.0025 -0.0006 0.0041 -0.0010 0.0013 0.0012 -0.0010 0.0031 0.0089 18 FE1 3d0 -0.0192 -0.0481 0.0089 -0.0468 -0.0116 0.0093 -0.0078 0.0113 -0.0337 -0.0465 19 FE1 3d0 0.4014 1.1210 -0.0232 -0.0975 0.1874 -0.1117 0.0371 -0.2524 -0.0121 -0.3534 20 FE1 3d1+ -0.0014 0.0031 -0.0021 -0.0001 0.0002 0.0008 -0.0049 0.0030 0.0001 -0.0002 21 FE1 3d1+ 0.0181 -0.0359 0.0230 0.0009 0.0008 -0.0037 0.0154 -0.0224 -0.0010 0.0019 22 FE1 3d1+ -0.4082 0.0934 -0.0067 -0.0012 -0.1089 -0.1112 0.1274 -0.5791 0.0052 -0.0105 23 FE1 3d2+ -0.0042 -0.0009 -0.0002 0.0000 0.0004 0.0006 -0.0005 -0.0037 0.0000 -0.0002 24 FE1 3d2+ 0.0370 0.0153 -0.0094 -0.0019 -0.0023 -0.0029 0.0083 0.0134 0.0008 0.0005 25 FE1 3d2+ -0.5141 0.0899 0.1982 0.0664 0.0620 0.0899 -0.4613 0.7247 -0.0126 0.0024 26 FE1 4f0 -0.0003 0.0002 -0.0009 0.0066 0.0002 -0.0012 -0.0006 0.0007 0.0053 0.0005 27 FE1 4f1+ -0.0002 -0.0019 -0.0035 -0.0005 0.0000 -0.0001 0.0034 -0.0004 -0.0001 0.0002 28 FE1 4f2+ 0.0006 0.0035 0.0019 0.0005 -0.0015 -0.0016 -0.0018 0.0042 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0021 0.0002 -0.0021 0.0017 -0.0019 -0.0010 0.0001 0.0019 -0.0038 30 FE2 1s -0.0094 -0.0484 -0.0030 0.0150 0.0038 -0.0053 -0.0062 0.0192 1.6189 0.5821 31 FE2 1s 0.0148 0.0216 -0.0091 0.0418 0.0202 -0.0221 -0.0034 0.0176 1.6743 0.6202 32 FE2 1s -0.0423 -0.0999 0.0144 -0.0707 -0.0315 0.0332 -0.0014 -0.0086 -1.0639 -0.4202 33 FE2 1s 0.2182 1.0704 -0.0287 0.2017 0.0194 -0.0349 0.0618 0.0846 0.9663 0.4376 34 FE2 1s 0.1312 0.4516 -0.3233 1.6337 0.4394 -0.1654 -0.4269 -1.2700 -0.6030 0.3167 35 FE2 1s -0.0325 -0.1757 -0.0339 0.1181 -0.0171 0.0385 -0.0095 -0.1910 0.0718 0.2869 36 FE2 2px 0.1161 -0.0199 1.1323 0.1245 -0.2206 -0.3904 0.1250 -0.1657 0.0021 0.0008 37 FE2 2px 0.0384 -0.0068 0.7772 0.0843 -0.1554 -0.2721 0.0882 -0.1296 0.0017 0.0005 38 FE2 2px 0.0626 -0.0105 -0.4606 -0.0480 0.1002 0.1699 -0.0521 0.1076 -0.0015 -0.0004 39 FE2 2px -0.5096 0.1068 0.1988 0.0007 -0.2406 -0.3050 0.6522 -0.4351 0.0093 -0.0030 40 FE2 2px -0.1466 0.0132 0.1482 -0.0738 0.3191 0.3239 -2.1603 -2.7793 0.0202 -0.0413 41 FE2 2pz -0.0153 -0.0054 -0.1924 0.9256 0.5572 -0.5811 -0.0278 -0.0168 0.0039 0.0003 42 FE2 2pz -0.0055 0.0021 -0.1347 0.6437 0.3913 -0.4075 -0.0204 -0.0129 0.0157 0.0035 43 FE2 2pz -0.0070 -0.0137 0.0850 -0.4038 -0.2466 0.2555 0.0142 0.0115 -0.0445 -0.0164 44 FE2 2pz 0.0189 0.1734 -0.1277 0.7726 0.1919 -0.2108 0.0076 -0.0161 0.3091 0.3605 45 FE2 2pz 0.2137 0.7258 -0.0879 0.3842 -0.0054 0.1270 -0.1169 -0.5921 0.0782 0.4248 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 -0.0015 0.0012 -0.0001 0.0010 -0.0052 -0.0088 47 FE2 3d0 -0.0005 -0.0448 -0.0025 0.0434 -0.0091 0.0128 -0.0045 -0.0074 0.0160 0.0596 48 FE2 3d0 -0.1054 0.6146 -0.0505 0.1079 0.0380 -0.1483 0.1467 0.1331 0.2592 0.2549 49 FE2 3d1+ 0.0055 -0.0010 0.0012 0.0002 0.0021 0.0021 0.0019 -0.0013 0.0000 -0.0001 50 FE2 3d1+ -0.0352 0.0055 -0.0169 -0.0030 -0.0145 -0.0138 -0.0049 -0.0087 0.0001 0.0000 51 FE2 3d1+ -0.4710 0.1855 0.1242 0.0076 -0.0634 -0.0637 -0.3843 -0.5884 0.0038 -0.0104 52 FE2 3d2+ 0.0034 -0.0007 0.0006 0.0000 -0.0002 -0.0006 0.0010 0.0018 0.0000 0.0001 53 FE2 3d2+ -0.0200 0.0080 -0.0101 -0.0004 -0.0026 0.0003 -0.0032 -0.0094 -0.0001 -0.0004 54 FE2 3d2+ -0.2266 -0.0991 0.1670 -0.0225 0.0658 0.0330 -0.4937 -0.6718 0.0071 -0.0056 55 FE2 4f0 -0.0012 -0.0012 0.0008 0.0055 -0.0015 0.0005 0.0008 -0.0004 -0.0023 0.0048 56 FE2 4f1+ 0.0030 -0.0004 -0.0028 0.0012 -0.0007 -0.0024 0.0024 0.0002 0.0001 0.0001 57 FE2 4f2+ -0.0023 0.0001 0.0004 -0.0011 -0.0024 -0.0011 0.0020 0.0035 0.0002 0.0000 58 FE2 4f3+ -0.0012 -0.0026 0.0002 0.0018 0.0011 -0.0015 -0.0003 0.0003 0.0035 0.0004 59 H1 1s -0.0452 0.2678 0.0063 -0.0010 0.0175 -0.0195 0.0590 0.0083 0.0034 -0.0018 60 H1 1s 0.2197 -1.6662 0.2935 0.0398 -0.0056 0.2407 -1.0346 0.0300 -0.1421 0.0734 61 H23 1s 0.1948 0.3604 -0.0183 -0.0041 0.0325 -0.0274 -0.0312 -0.0293 0.0058 -0.0010 62 H23 1s -1.1545 -2.4205 -0.2010 -0.0360 -0.3597 0.1017 0.8278 0.1001 -0.2672 0.1224 63 O1 1s 0.1570 0.0847 -0.0729 -0.0149 -0.0256 -0.0197 0.1700 -0.0193 -0.0440 0.0220 64 O1 1s 0.4371 0.4268 -0.2886 -0.0501 -0.1358 -0.0690 0.6185 -0.0555 -0.1185 0.0671 65 O1 2px 0.0060 -0.0206 0.0272 0.0025 0.0138 0.0043 -0.0015 0.0028 -0.0139 0.0062 66 O1 2px -0.0526 0.2995 -0.1095 -0.0048 0.0067 -0.0767 0.1064 -0.0091 0.1371 -0.0720 67 O1 2px -0.0488 1.6196 -0.6781 -0.0797 -0.0921 -0.4573 2.9600 -0.2075 0.1917 -0.0993 68 O1 2pz 0.0211 -0.0007 -0.0034 0.0049 0.0003 0.0022 0.0045 0.0022 -0.0048 -0.0086 69 O1 2pz -0.1430 0.0139 0.0423 0.0296 -0.0499 -0.0650 -0.0178 -0.0288 0.0465 0.0999 70 O1 2pz 0.6041 0.0951 -0.0854 0.0859 0.1201 0.0485 -0.1703 -1.7840 -0.1221 -0.2832 71 O1 3d0 0.0119 0.0087 -0.0014 -0.0003 0.0076 -0.0067 -0.0034 0.0019 0.0013 -0.0027 72 O1 3d1+ 0.0037 0.0026 0.0006 -0.0054 -0.0039 -0.0003 0.0011 0.0265 -0.0103 -0.0193 73 O1 3d2+ -0.0044 -0.0230 0.0039 -0.0014 0.0006 0.0035 0.0063 -0.0013 -0.0087 0.0042 74 O23 1s -0.1249 0.2079 0.0684 -0.0084 0.0175 0.0196 -0.1217 -0.0123 -0.0904 0.0422 75 O23 1s -0.2300 0.8288 0.2837 -0.0095 0.0508 0.1389 -0.4749 -0.0484 -0.2466 0.1336 76 O23 2px -0.0059 0.0150 0.0098 0.0023 0.0023 0.0041 0.0322 -0.0061 0.0139 -0.0067 77 O23 2px -0.0288 -0.2176 -0.0145 -0.0121 -0.0625 0.0457 -0.2068 0.0454 -0.1362 0.0738 78 O23 2px -1.1357 -1.4928 -0.5300 -0.0739 -0.3922 -0.1137 2.8802 -0.2086 -0.1683 0.0559 79 O23 2py 0.0281 0.0245 0.0261 0.0062 0.0056 0.0143 -0.0182 0.0055 0.0240 -0.0104 80 O23 2py -0.2587 -0.3817 -0.0818 -0.0342 -0.1202 0.0370 0.2076 -0.0192 -0.2347 0.1198 81 O23 2py -0.4888 -2.3043 -0.3434 -0.0581 -0.4441 0.1103 1.5191 0.0099 -0.2985 0.1399 82 O23 2pz -0.0307 0.0098 0.0027 0.0104 -0.0033 0.0000 -0.0038 0.0009 -0.0093 -0.0165 83 O23 2pz 0.2151 -0.0721 -0.0567 0.0478 0.0653 0.0514 0.0089 -0.0101 0.0913 0.1929 84 O23 2pz -0.3199 0.7363 0.0225 0.3990 0.0648 0.0380 0.0465 1.2243 -0.2968 -0.4902 85 O23 3d2- -0.0039 -0.0392 -0.0120 -0.0034 -0.0099 -0.0012 0.0088 0.0022 -0.0149 0.0070 86 O23 3d1- 0.0102 0.0005 -0.0068 0.0101 0.0065 0.0017 0.0041 0.0144 0.0178 0.0341 87 O23 3d0 -0.0081 0.0112 -0.0021 -0.0003 0.0134 -0.0151 0.0056 -0.0024 0.0029 -0.0053 88 O23 3d1+ -0.0121 0.0035 0.0067 0.0089 -0.0104 -0.0123 -0.0026 0.0197 0.0098 0.0193 89 O23 3d2+ 0.0139 0.0152 -0.0164 0.0003 -0.0038 -0.0068 0.0312 -0.0018 0.0086 -0.0045 90 N12 1s 0.0387 0.0490 0.0117 -0.0236 0.0152 -0.0225 -0.0632 0.1392 0.0002 0.0003 91 N12 2px -0.1644 0.0095 0.0527 0.0060 0.0303 0.0378 -0.0938 0.0944 0.0004 -0.0012 92 N12 2px 0.5455 0.0255 -0.2493 0.0126 -0.1033 -0.1090 0.5958 -0.5401 0.0186 -0.0658 93 N12 2py 0.0318 -0.0830 -0.0109 -0.0032 -0.0135 0.0049 0.0146 0.0279 0.0033 0.0003 94 N12 2py -0.1267 0.4262 0.0275 0.1094 0.0681 0.0632 0.0071 -0.1908 0.0193 -0.1233 95 N12 2pz 0.0830 0.0957 0.0056 0.0241 -0.0058 -0.0101 -0.0300 0.0069 0.0060 0.0123 96 N12 2pz -0.1922 -0.3698 -0.0573 -0.0262 -0.0180 0.1412 0.2719 -0.1429 -0.0046 -0.1331 97 N3 1s -0.0360 -0.0100 -0.0120 -0.0259 0.0217 -0.0133 0.0468 -0.1508 0.0006 0.0026 98 N3 2px 0.0012 0.1308 0.0144 -0.0043 0.0351 0.0158 -0.0141 0.0277 0.0001 -0.0032 99 N3 2px -0.0974 -0.4562 -0.0699 -0.0659 -0.0421 -0.0346 0.2358 -0.2349 -0.0175 0.0777 100 N3 2pz -0.0172 0.0238 -0.0109 -0.0047 0.0127 0.0003 0.0321 -0.0663 0.0025 0.0050 101 N3 2pz -0.0594 -0.0211 0.0899 0.0464 -0.1027 0.0086 -0.2565 0.3887 -0.0055 -0.0573 102 N45 1s -0.0456 0.0570 -0.0089 0.0257 0.0169 -0.0021 -0.0765 -0.1209 0.0151 -0.0037 103 N45 2px -0.5361 0.0529 0.0688 0.0008 -0.0012 -0.0020 -0.0928 -0.0895 0.0028 -0.0023 104 N45 2px 1.2043 -0.0276 -0.2448 -0.0576 -0.0666 -0.0300 0.6081 0.4555 0.0546 0.0431 105 N45 2py 0.0339 -0.0411 -0.0105 0.0051 -0.0113 0.0039 0.0103 -0.0075 0.0023 -0.0053 106 N45 2py -0.1259 0.1915 0.0896 -0.1132 -0.0262 -0.0308 0.0964 0.1124 0.1041 0.0791 107 N45 2pz -0.2687 -0.0160 0.0060 0.0335 -0.0073 -0.0185 0.0274 0.0151 -0.0028 0.0097 108 N45 2pz 0.5606 0.1005 -0.0570 -0.0311 0.1121 0.0255 -0.2062 -0.1349 -0.0451 -0.0833 109 N6 1s 0.0662 0.0322 0.0042 0.0185 -0.0025 -0.0149 0.0927 0.1348 0.0066 0.0010 110 N6 2px -0.2652 0.0858 0.0223 -0.0005 -0.0041 -0.0136 -0.0321 -0.0417 -0.0017 0.0013 111 N6 2px 0.5655 -0.2771 -0.0570 0.0633 -0.0118 -0.0251 0.3264 0.2443 -0.0592 -0.0362 112 N6 2pz 0.3331 -0.1165 -0.0106 0.0144 0.0241 0.0191 -0.0547 -0.0436 -0.0010 0.0048 113 N6 2pz -0.8179 0.3267 0.0376 0.0057 -0.0904 -0.1431 0.3542 0.2948 -0.0251 -0.0393 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1775 -0.0457 -0.0727 2 FE1 1s 0.1878 -0.0562 -0.0943 3 FE1 1s -0.1172 0.0523 0.0878 4 FE1 1s 0.4695 -0.1771 -0.4098 5 FE1 1s -8.8950 -1.7669 6.9625 6 FE1 1s -0.8837 0.1830 5.0471 7 FE1 2px 0.0177 -0.0015 -0.0024 8 FE1 2px 0.0148 -0.0010 -0.0020 9 FE1 2px -0.0133 0.0002 0.0016 10 FE1 2px 0.0716 -0.0199 -0.0224 11 FE1 2px 0.2786 0.1995 0.0189 12 FE1 2pz 0.0576 0.0171 -0.0016 13 FE1 2pz 0.0449 0.0146 -0.0014 14 FE1 2pz -0.0366 -0.0150 0.0028 15 FE1 2pz 0.0705 0.0145 -0.1120 16 FE1 2pz 4.1049 0.5097 -3.8154 17 FE1 3d0 -0.0022 -0.0002 0.0008 18 FE1 3d0 0.0106 0.0090 -0.0012 19 FE1 3d0 0.1840 -0.1646 -0.2347 20 FE1 3d1+ 0.0002 0.0003 0.0000 21 FE1 3d1+ -0.0030 -0.0010 -0.0010 22 FE1 3d1+ -0.0689 -0.0448 0.0078 23 FE1 3d2+ -0.0012 -0.0001 0.0006 24 FE1 3d2+ 0.0085 0.0006 -0.0033 25 FE1 3d2+ -0.0102 0.0283 0.0353 26 FE1 4f0 0.0011 0.0010 0.0001 27 FE1 4f1+ -0.0005 -0.0003 -0.0002 28 FE1 4f2+ 0.0004 0.0002 0.0001 29 FE1 4f3+ 0.0028 0.0009 -0.0007 30 FE2 1s -0.1015 -0.0342 0.0252 31 FE2 1s -0.1131 -0.0449 0.0378 32 FE2 1s 0.0773 0.0462 -0.0414 33 FE2 1s -0.5385 -0.1868 0.3751 34 FE2 1s 8.7384 -0.1887 -7.2511 35 FE2 1s 1.0263 1.7487 -4.7432 36 FE2 2px -0.0016 -0.0054 -0.0036 37 FE2 2px -0.0015 -0.0048 -0.0029 38 FE2 2px 0.0022 0.0051 0.0018 39 FE2 2px 0.0040 -0.0568 -0.0104 40 FE2 2px -0.3378 0.0033 0.0166 41 FE2 2pz 0.0347 -0.0083 -0.0067 42 FE2 2pz 0.0282 -0.0059 -0.0064 43 FE2 2pz -0.0271 0.0032 0.0101 44 FE2 2pz 0.0777 0.0939 -0.1192 45 FE2 2pz 4.2190 0.3674 -3.9693 46 FE2 3d0 0.0016 0.0000 -0.0020 47 FE2 3d0 -0.0110 0.0103 0.0124 48 FE2 3d0 -0.0966 -0.2137 0.1095 49 FE2 3d1+ -0.0003 -0.0007 0.0003 50 FE2 3d1+ 0.0017 0.0033 -0.0024 51 FE2 3d1+ -0.0707 -0.0250 0.0085 52 FE2 3d2+ -0.0007 0.0001 0.0004 53 FE2 3d2+ 0.0036 -0.0005 -0.0023 54 FE2 3d2+ -0.0876 0.0146 0.0111 55 FE2 4f0 0.0012 -0.0007 0.0000 56 FE2 4f1+ 0.0002 -0.0003 0.0000 57 FE2 4f2+ 0.0007 -0.0001 -0.0001 58 FE2 4f3+ -0.0023 0.0013 0.0006 59 H1 1s 0.0022 -0.0083 -0.0003 60 H1 1s -0.0454 0.1697 0.0419 61 H23 1s 0.0010 -0.0154 0.0023 62 H23 1s 0.0440 0.2238 0.0215 63 O1 1s 0.0118 0.0253 0.0002 64 O1 1s 0.0407 0.0406 -0.0044 65 O1 2px -0.0025 -0.0032 0.0012 66 O1 2px 0.0212 -0.0027 -0.0141 67 O1 2px 0.0831 -0.4959 -0.1050 68 O1 2pz -0.0030 0.0006 -0.0030 69 O1 2pz 0.0277 -0.0030 0.0178 70 O1 2pz 0.3108 0.0507 -0.5946 71 O1 3d0 -0.0001 0.0014 0.0004 72 O1 3d1+ 0.0046 -0.0014 0.0022 73 O1 3d2+ -0.0005 0.0014 0.0011 74 O23 1s -0.0033 0.0685 0.0159 75 O23 1s -0.0037 0.1471 0.0407 76 O23 2px -0.0011 0.0018 0.0005 77 O23 2px 0.0021 0.0092 0.0033 78 O23 2px 0.0062 0.2081 0.0600 79 O23 2py 0.0006 0.0063 -0.0008 80 O23 2py 0.0006 -0.0114 0.0111 81 O23 2py 0.1259 0.5383 0.0456 82 O23 2pz -0.0040 0.0012 -0.0064 83 O23 2pz 0.0465 -0.0044 0.0381 84 O23 2pz 1.0672 0.2172 -1.1790 85 O23 3d2- -0.0030 0.0034 0.0023 86 O23 3d1- -0.0001 0.0047 -0.0046 87 O23 3d0 0.0001 0.0015 -0.0001 88 O23 3d1+ -0.0019 0.0016 -0.0012 89 O23 3d2+ -0.0028 -0.0031 0.0001 90 N12 1s 0.1727 0.0763 0.0062 91 N12 2px 0.0209 0.0228 0.0175 92 N12 2px -0.0667 -0.1502 -0.1209 93 N12 2py 0.0292 0.0334 0.0265 94 N12 2py -0.1171 -0.2157 -0.1671 95 N12 2pz 0.0963 0.0256 -0.0078 96 N12 2pz -0.5614 -0.1066 0.1420 97 N3 1s 0.0958 0.0316 -0.0067 98 N3 2px -0.0014 -0.0150 -0.0103 99 N3 2px 0.0118 0.0873 0.0868 100 N3 2pz 0.0598 0.0136 -0.0059 101 N3 2pz -0.2883 -0.0403 0.0855 102 N45 1s -0.1539 0.0836 0.0192 103 N45 2px -0.0168 0.0258 -0.0068 104 N45 2px 0.0906 -0.1788 0.0429 105 N45 2py -0.0240 0.0395 -0.0125 106 N45 2py 0.0999 -0.2625 0.0784 107 N45 2pz 0.0732 -0.0252 -0.0118 108 N45 2pz -0.4944 0.0956 0.1688 109 N6 1s -0.0535 0.0408 0.0096 110 N6 2px 0.0075 -0.0245 0.0087 111 N6 2px -0.0095 0.1503 -0.0514 112 N6 2pz 0.0288 -0.0054 -0.0091 113 N6 2pz -0.2000 0.0191 0.0924 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9841 1.9739 1.9715 1.9708 1.9637 1.0959 1 FE1 2py 0.0670 0.0331 -0.0008 0.0812 0.0017 -0.0082 0.0076 0.0127 -0.0044 -0.0004 2 FE1 2py 0.4401 0.2179 -0.0048 0.5402 0.0115 -0.0561 0.0521 0.0873 -0.0305 -0.0029 3 FE1 2py 0.2277 0.1105 0.0152 0.3067 0.0015 -0.0213 0.0247 0.0416 -0.0115 -0.0024 4 FE1 2py 0.0281 -0.0114 0.0048 -0.0071 0.0296 0.0098 -0.0326 -0.0536 0.0708 -0.0013 5 FE1 2py 0.1358 0.0954 -0.1105 -0.1789 -0.0507 -0.0079 0.0042 0.0025 -0.0245 0.0016 6 FE1 3d2- 0.0099 0.0095 -0.0239 -0.0169 0.0018 0.0186 0.0241 0.0431 -0.0207 0.0035 7 FE1 3d2- 0.0191 0.0139 -0.0256 -0.0262 -0.0016 0.0180 0.0141 0.0256 -0.0167 0.0028 8 FE1 3d2- 0.0385 0.0010 -0.0491 -0.0437 0.0712 -0.0501 0.0042 0.0068 0.0172 0.0065 9 FE1 3d1- 0.0112 0.0174 -0.0321 -0.0251 -0.0010 -0.0318 0.0258 0.0446 -0.0068 -0.1605 10 FE1 3d1- 0.0258 0.0244 -0.0373 -0.0391 -0.0032 -0.0233 0.0141 0.0231 -0.0121 -0.0539 11 FE1 3d1- 0.1169 0.0838 -0.0930 -0.1585 -0.0593 0.0008 0.0233 0.0366 -0.0639 0.0133 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0015 -0.0008 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0001 0.0004 -0.0003 -0.0001 -0.0012 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0227 -0.0811 -0.0479 0.0153 -0.0554 -0.0059 -0.0006 -0.0005 0.0146 -0.0003 16 FE2 2py 0.1496 -0.5366 -0.3183 0.1017 -0.3734 -0.0409 -0.0042 -0.0033 0.1017 -0.0026 17 FE2 2py 0.0754 -0.2747 -0.1517 0.0530 -0.2005 -0.0122 0.0000 -0.0002 0.0324 0.0011 18 FE2 2py 0.0454 -0.0202 -0.0219 -0.0416 0.0616 0.0243 0.0132 0.0374 -0.1353 0.0106 19 FE2 2py 0.0037 -0.1009 -0.0361 0.0394 0.2528 -0.0392 -0.0157 -0.0203 0.0408 0.0011 20 FE2 3d2- 0.0019 -0.0079 -0.0123 0.0064 0.0377 0.0452 -0.0067 0.0021 0.1006 -0.7294 21 FE2 3d2- -0.0005 -0.0122 -0.0106 0.0085 0.0429 0.0293 -0.0049 -0.0007 0.0622 -0.1746 22 FE2 3d2- 0.0633 0.0088 -0.0606 -0.0687 0.0518 0.0089 -0.0015 0.0121 0.0324 0.0139 23 FE2 3d1- 0.0028 0.0114 0.0258 -0.0060 -0.0617 0.0498 -0.0024 -0.0096 -0.1195 -0.5090 24 FE2 3d1- 0.0012 0.0198 0.0245 -0.0081 -0.0724 0.0325 0.0016 -0.0015 -0.0715 -0.1226 25 FE2 3d1- 0.0323 0.0848 -0.0028 -0.0709 -0.1793 0.0532 0.0123 0.0366 -0.0982 0.0198 26 FE2 4f3- 0.0000 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0016 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0005 -0.0011 0.0005 -0.0024 0.0015 0.0003 0.0007 0.0021 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0005 29 H23 1s -0.0453 0.0409 -0.1438 0.0493 0.0369 0.0662 -0.1282 -0.2425 -0.1637 0.0026 30 H23 1s -0.0830 0.0008 0.0668 0.0949 -0.1077 0.0365 -0.0541 -0.0952 -0.0869 -0.0017 31 O1 2py 0.0277 -0.0182 0.0004 -0.0036 0.0174 0.4674 0.3578 -0.0641 0.0486 0.0563 32 O1 2py 0.0130 -0.0155 0.0076 0.0080 0.0050 0.3842 0.3011 -0.0536 0.0443 0.0487 33 O1 2py -0.0823 -0.0022 0.0876 0.0871 -0.1141 0.0982 0.0853 -0.0170 -0.0053 -0.0007 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0006 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0006 -0.0022 -0.0018 0.0004 -0.0004 0.0005 36 O23 1s 0.2779 -0.2162 0.4891 -0.1635 -0.0062 -0.0253 -0.0355 -0.0730 -0.0697 -0.0074 37 O23 1s -0.3985 0.2601 -0.5110 0.2591 -0.0833 0.0939 0.0729 0.1556 0.0865 0.0203 38 O23 2px -0.0374 0.0195 0.0359 -0.0144 -0.0428 -0.4430 0.6406 -0.1348 0.1760 -0.0530 39 O23 2px -0.0437 0.0220 0.0256 -0.0014 -0.0509 -0.3612 0.5352 -0.1119 0.1403 -0.0441 40 O23 2px 0.0145 0.0084 -0.0036 -0.0249 -0.0022 -0.0890 0.1340 -0.0486 0.0308 0.0045 41 O23 2py -0.0108 0.0046 0.0590 -0.0318 -0.0480 0.0997 -0.0572 0.6722 0.3145 0.0258 42 O23 2py -0.0502 0.0145 0.0604 0.0129 -0.0899 0.0881 -0.0496 0.5647 0.2578 0.0260 43 O23 2py -0.1362 -0.0016 0.1630 0.1334 -0.2095 0.0424 -0.0285 0.1296 0.0269 0.0048 44 O23 2pz -0.0443 -0.0767 -0.0634 0.0130 0.0948 -0.0678 0.2345 0.3682 -0.6513 -0.0275 45 O23 2pz -0.0531 -0.0944 -0.0402 0.0405 0.1226 -0.0677 0.1903 0.2949 -0.5165 -0.0238 46 O23 2pz 0.1096 0.1297 -0.0800 -0.1751 -0.2019 0.0482 0.0631 0.1019 -0.1516 0.0072 47 O23 3d2- -0.0097 0.0070 -0.0165 0.0062 0.0011 0.0063 -0.0104 -0.0098 -0.0079 0.0004 48 O23 3d1- -0.0020 -0.0048 0.0008 0.0019 0.0041 -0.0007 -0.0003 -0.0044 -0.0004 -0.0009 49 O23 3d0 0.0008 -0.0008 0.0081 -0.0023 -0.0037 -0.0011 0.0051 0.0109 0.0128 -0.0004 50 O23 3d1+ -0.0018 -0.0038 0.0001 0.0015 0.0030 0.0020 -0.0032 0.0007 -0.0010 -0.0010 51 O23 3d2+ 0.0045 -0.0035 0.0098 -0.0037 -0.0010 -0.0024 -0.0006 0.0123 0.0057 0.0004 52 N12 1s 0.0740 0.0421 -0.0622 -0.0912 -0.0038 -0.0105 0.0038 0.0052 -0.0070 0.0010 53 N12 2px -0.1847 -0.1036 0.1555 0.2319 0.0071 0.0263 -0.0060 -0.0115 0.0144 -0.0038 54 N12 2px -0.1847 -0.1024 0.1609 0.2328 -0.0048 0.0340 -0.0138 -0.0126 0.0117 -0.0100 55 N12 2py -0.3147 -0.1766 0.2665 0.3957 0.0115 0.0440 -0.0173 -0.0213 0.0291 -0.0081 56 N12 2py -0.3995 -0.2228 0.3309 0.4997 0.0177 0.0501 -0.0144 -0.0212 0.0343 -0.0202 57 N12 2pz -0.2632 -0.1472 0.2216 0.3300 0.0097 0.0314 -0.0121 -0.0168 0.0206 -0.0081 58 N12 2pz -0.3108 -0.1791 0.2602 0.3936 0.0280 0.0389 -0.0203 -0.0281 0.0501 -0.0161 59 N3 2py 0.0024 0.0013 -0.0013 -0.0027 -0.0004 -0.0007 0.0000 -0.0024 0.0022 -0.0007 60 N3 2py -0.0398 -0.0236 0.0254 0.0484 0.0147 -0.0036 -0.0002 0.0047 0.0058 -0.0016 61 N45 1s 0.0133 -0.0452 -0.0275 0.0056 0.1232 -0.0148 -0.0030 -0.0032 0.0291 -0.0026 62 N45 2px -0.0341 0.1105 0.0678 -0.0115 -0.3102 0.0366 0.0084 0.0042 -0.0659 0.0021 63 N45 2px -0.0487 0.1013 0.0793 0.0069 -0.3016 0.0234 0.0097 0.0029 -0.0709 0.0044 64 N45 2py -0.0583 0.1882 0.1155 -0.0200 -0.5301 0.0596 0.0112 0.0130 -0.1211 0.0108 65 N45 2py -0.0770 0.2475 0.1450 -0.0263 -0.6808 0.0729 0.0136 0.0175 -0.1378 0.0121 66 N45 2pz 0.0484 -0.1551 -0.0950 0.0160 0.4348 -0.0434 -0.0086 -0.0066 0.0944 -0.0112 67 N45 2pz 0.0325 -0.1750 -0.0885 0.0414 0.4748 -0.0810 -0.0163 -0.0323 0.1260 -0.0104 68 N6 2py 0.0004 -0.0018 -0.0011 0.0000 0.0045 -0.0020 0.0023 0.0006 -0.0031 0.0036 69 N6 2py 0.0045 0.0320 0.0020 -0.0183 -0.0695 0.0153 0.0014 0.0041 -0.0044 0.0019 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0037 0.9990 0.9086 0.0211 0.0191 0.0179 0.0135 0.0091 0.0068 0.0062 1 FE1 2py 0.0004 0.0017 -0.0001 0.0080 0.0080 0.0176 -0.0005 -0.0351 0.0109 0.0320 2 FE1 2py 0.0030 0.0124 -0.0006 0.0648 0.0660 0.1448 -0.0045 -0.3115 0.0993 0.2989 3 FE1 2py -0.0024 -0.0053 -0.0019 -0.0207 -0.0037 -0.0349 0.0025 0.1831 -0.0806 -0.2356 4 FE1 2py -0.0051 -0.0328 0.0413 -0.0177 -0.1895 -0.3650 0.0104 0.3666 -0.0460 -0.5928 5 FE1 2py 0.0200 0.0556 -0.0061 0.0116 0.0279 0.0200 0.0029 0.0521 0.1262 0.0578 6 FE1 3d2- -0.8489 -0.2135 0.1181 0.0842 -0.0144 -0.0236 -0.0054 0.1696 -0.1697 0.3463 7 FE1 3d2- -0.2589 -0.0557 0.0307 -0.0644 -0.0115 0.0027 0.0048 -0.2253 0.2155 -0.6513 8 FE1 3d2- 0.0170 0.0451 0.0390 0.0843 0.0234 0.0449 -0.0071 -0.0603 0.1352 0.0062 9 FE1 3d1- 0.1789 -0.8474 -0.0780 -0.0607 0.0438 -0.0231 0.0044 0.1010 0.3965 0.1925 10 FE1 3d1- 0.0640 -0.2642 -0.0271 0.0251 -0.0658 0.0052 -0.0045 -0.1480 -0.7196 -0.4349 11 FE1 3d1- 0.0329 0.1001 -0.0499 -0.0398 0.1211 0.2014 -0.0026 -0.0721 -0.0492 0.2769 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0103 0.0000 -0.0003 0.0002 13 FE1 4f2- -0.0004 -0.0004 0.0000 0.0050 0.0000 0.0016 -0.0002 0.0048 0.0037 0.0018 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0024 0.0026 0.0061 0.0002 0.0022 0.0136 0.0084 15 FE2 2py -0.0003 0.0001 0.0021 0.0172 -0.0058 -0.0199 0.0001 -0.0310 0.0228 -0.0184 16 FE2 2py -0.0023 0.0010 0.0153 0.1386 -0.0468 -0.1635 0.0008 -0.2718 0.2067 -0.1697 17 FE2 2py -0.0032 -0.0005 -0.0080 -0.0395 0.0179 0.0431 0.0022 0.1724 -0.1601 0.1328 18 FE2 2py 0.0206 0.0314 -0.0453 -0.3180 0.1103 0.5046 -0.0333 0.3689 -0.3262 0.4408 19 FE2 2py 0.0040 -0.0118 0.0640 0.0616 -0.0276 0.0017 -0.0091 0.1129 0.0347 -0.0006 20 FE2 3d2- -0.1118 0.1579 -0.4982 0.0739 0.0194 0.1036 -0.0006 0.1453 0.0075 -0.2761 21 FE2 3d2- -0.0268 0.0314 -0.1052 -0.0719 -0.0191 -0.0986 0.0006 -0.2271 -0.0479 0.5165 22 FE2 3d2- 0.0187 0.0311 0.0359 -0.0452 0.0038 -0.1118 -0.0171 -0.1055 0.0911 0.0815 23 FE2 3d1- 0.0925 0.0457 0.7417 0.0723 -0.0175 0.0080 -0.0046 -0.1156 -0.2658 0.0347 24 FE2 3d1- 0.0242 0.0104 0.1620 -0.0523 0.0211 -0.0140 0.0068 0.1981 0.5188 -0.0992 25 FE2 3d1- 0.0066 0.0419 -0.1209 -0.2200 0.0681 0.2070 -0.0287 0.0156 -0.0775 0.2594 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0005 0.0001 0.0009 0.0100 -0.0008 0.0002 0.0001 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0037 -0.0006 -0.0032 -0.0003 -0.0111 0.0045 0.0006 28 FE2 4f1- -0.0003 -0.0001 -0.0006 -0.0015 -0.0018 -0.0049 -0.0007 0.0088 0.0126 0.0038 29 H23 1s -0.0101 -0.0388 -0.0436 -0.0540 -0.5355 0.2128 -0.0084 -0.1710 -0.1015 -0.0050 30 H23 1s -0.0300 -0.0680 -0.0768 -0.1165 -0.6556 0.2553 -0.0179 -0.1413 -0.0543 -0.0156 31 O1 2py 0.0508 -0.0289 -0.0085 0.6279 -0.0864 0.1879 -0.5653 0.1958 0.0514 0.0146 32 O1 2py 0.0473 -0.0311 -0.0091 -0.3740 0.0685 -0.1384 0.5380 -0.2450 -0.1432 -0.0139 33 O1 2py -0.0101 -0.0423 -0.0430 -0.1743 0.0358 -0.0589 0.3409 -0.1941 -0.1594 -0.0376 34 O1 3d2- 0.0016 -0.0008 -0.0001 0.0134 0.0075 -0.0023 0.0409 -0.0573 -0.1128 -0.0090 35 O1 3d1- -0.0015 0.0003 0.0002 0.0093 -0.0045 -0.0079 -0.0041 0.0041 0.0514 -0.1719 36 O23 1s -0.0392 -0.0694 -0.0751 0.1807 -0.3518 0.1349 -0.0063 -1.1090 -0.0149 0.0474 37 O23 1s 0.0684 0.1118 0.0952 -0.1276 0.2618 -0.0239 -0.0078 -0.2482 0.1314 0.1014 38 O23 2px -0.0257 0.0659 0.0635 -0.7751 -0.4385 0.0043 -0.9000 0.0114 0.1009 0.0121 39 O23 2px -0.0208 0.0761 0.0607 0.3916 0.0423 0.1213 0.8420 0.0906 0.1032 0.0489 40 O23 2px 0.0052 0.0395 0.0277 0.2254 -0.0333 0.0586 0.5362 -0.0067 0.0909 0.0213 41 O23 2py 0.0566 0.0555 0.0932 0.0150 -0.9554 0.4297 0.5191 0.4252 0.2463 0.0810 42 O23 2py 0.0594 0.0685 0.0876 -0.1308 0.2220 -0.1085 -0.4963 -0.3463 -0.0653 0.0152 43 O23 2py -0.0094 -0.0154 -0.0421 -0.0742 0.0488 -0.0482 -0.3315 -0.4412 -0.1707 -0.0212 44 O23 2pz 0.0454 0.1001 -0.1674 0.2231 -0.4527 -1.0808 -0.0002 0.1163 -0.0718 0.2391 45 O23 2pz 0.0473 0.0982 -0.1377 -0.0614 0.2649 0.5916 0.0074 -0.1294 0.1025 -0.0813 46 O23 2pz 0.0296 0.0977 -0.0998 -0.1842 0.2329 0.2892 0.0105 -0.1805 0.1161 -0.1017 47 O23 3d2- -0.0002 -0.0044 -0.0034 -0.0002 -0.0550 0.0208 -0.0445 -0.1274 -0.1873 -0.0366 48 O23 3d1- -0.0022 -0.0053 0.0038 0.0040 -0.0114 -0.0170 0.0047 0.0324 0.0032 -0.1098 49 O23 3d0 -0.0016 0.0024 0.0033 -0.0063 0.0363 -0.0396 0.0001 -0.0990 0.2242 0.0448 50 O23 3d1+ 0.0005 -0.0033 0.0018 -0.0105 -0.0003 0.0012 -0.0100 0.0165 -0.0611 0.1405 51 O23 3d2+ 0.0019 0.0017 0.0020 0.0123 0.0434 -0.0172 -0.0698 0.0010 -0.0231 0.0077 52 N12 1s 0.0060 0.0196 -0.0014 0.0158 0.0045 0.0233 -0.0008 -0.0360 0.0197 0.0359 53 N12 2px -0.0259 -0.0555 0.0035 -0.0365 -0.0115 -0.0466 0.0108 0.0492 -0.0385 -0.1295 54 N12 2px -0.0294 -0.0932 -0.0085 -0.0425 -0.0418 -0.0476 -0.0132 0.0123 -0.1624 -0.1663 55 N12 2py -0.0338 -0.1015 0.0053 -0.0573 -0.0306 -0.0986 -0.0019 0.1113 -0.1171 -0.2084 56 N12 2py -0.0663 -0.1904 0.0078 -0.0406 -0.0658 -0.0844 0.0092 -0.0969 -0.2090 -0.3674 57 N12 2pz -0.0238 -0.0848 0.0027 -0.0350 -0.0205 -0.0638 0.0022 0.0881 -0.1059 -0.1543 58 N12 2pz -0.0562 -0.1564 0.0191 -0.0290 -0.0899 -0.1375 0.0018 -0.0286 -0.1386 -0.3658 59 N3 2py 0.0054 -0.0026 -0.0003 0.0033 -0.0052 -0.0084 0.0049 0.0131 -0.0234 0.0079 60 N3 2py -0.0079 -0.0139 0.0106 0.0116 0.0062 0.0015 -0.0094 -0.0595 0.0348 -0.0364 61 N45 1s 0.0022 -0.0017 0.0294 0.0299 -0.0127 -0.0237 0.0002 -0.0305 0.0553 -0.0352 62 N45 2px -0.0086 0.0041 -0.0820 -0.0633 0.0204 0.0399 0.0099 0.0386 -0.1201 0.1038 63 N45 2px -0.0145 -0.0042 -0.0986 -0.0135 0.0081 0.0736 0.0100 0.0064 -0.1062 0.0210 64 N45 2py -0.0137 0.0078 -0.1430 -0.1097 0.0446 0.0999 -0.0068 0.0841 -0.2288 0.1566 65 N45 2py -0.0232 0.0144 -0.2200 -0.0820 0.0176 0.0698 -0.0107 -0.1212 -0.1430 0.1463 66 N45 2pz 0.0126 -0.0054 0.1147 0.0680 -0.0285 -0.0704 0.0005 -0.0710 0.1844 -0.1131 67 N45 2pz 0.0123 -0.0223 0.1777 0.1859 -0.0498 -0.1230 0.0172 0.0708 0.1429 -0.2111 68 N6 2py 0.0006 0.0003 -0.0002 0.0011 0.0043 0.0155 0.0057 0.0089 -0.0104 -0.0120 69 N6 2py 0.0010 0.0105 -0.0226 -0.0282 0.0013 -0.0307 -0.0028 -0.0668 0.0186 0.0558 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0269 -0.0086 -0.0501 -0.0328 -0.0019 -0.0137 -0.0022 -0.0009 0.0008 0.0270 2 FE1 2py 0.2513 -0.0844 -0.4818 -0.3268 -0.0214 -0.1364 -0.0141 -0.0078 0.0090 0.2950 3 FE1 2py -0.2112 0.0690 0.4532 0.3664 0.0242 0.1603 0.0319 0.0117 -0.0099 -0.3579 4 FE1 2py -0.2878 0.0082 0.6008 -0.2308 0.5563 0.2143 0.1841 0.0248 0.0172 0.4144 5 FE1 2py -0.1792 -0.1170 0.1726 -0.0462 -0.2826 -0.0596 -0.0356 -0.0037 -0.0002 -0.0126 6 FE1 3d2- 0.0218 -0.3267 0.0738 0.0569 0.0284 -0.0341 0.0056 -0.0032 0.0042 0.1466 7 FE1 3d2- 0.0439 0.6867 -0.1426 -0.0936 0.0386 0.0492 -0.0428 0.0017 -0.0112 -0.3507 8 FE1 3d2- 0.0114 0.0345 -0.1060 0.0684 -0.0044 -0.0261 -0.0333 -0.0158 0.0063 0.2702 9 FE1 3d1- -0.3028 -0.0185 -0.1565 -0.0505 0.0346 0.0361 0.0304 0.0061 -0.0012 -0.0749 10 FE1 3d1- 0.6423 0.1541 0.2744 0.1557 0.0866 -0.1295 -0.1231 -0.0236 -0.0006 0.1640 11 FE1 3d1- -0.0068 -0.0514 -0.0707 0.2098 -0.1295 -0.0609 0.0933 0.0242 -0.0046 -0.3560 12 FE1 4f3- -0.0002 0.0001 0.0005 -0.0003 -0.0009 -0.0004 0.0017 0.0042 -0.0626 0.0002 13 FE1 4f2- -0.0035 0.0122 0.0005 0.0290 0.0144 -0.0102 -0.0303 -0.0048 -0.0026 -0.0509 14 FE1 4f1- 0.0199 0.0005 0.0170 0.0615 0.0016 -0.0351 -0.0524 -0.0108 -0.0009 0.0513 15 FE2 2py -0.0105 -0.0426 0.0323 -0.0243 0.0127 0.0138 -0.0115 -0.0010 -0.0006 -0.0176 16 FE2 2py -0.0969 -0.4005 0.3037 -0.2384 0.1251 0.1447 -0.1116 -0.0086 -0.0059 -0.1927 17 FE2 2py 0.0800 0.3554 -0.2944 0.2704 -0.1350 -0.1698 0.1427 0.0128 0.0072 0.2324 18 FE2 2py 0.1713 0.4651 -0.3802 -0.2207 -0.1578 -0.4459 0.3009 0.0583 0.0072 -0.4111 19 FE2 2py 0.1872 0.0820 -0.1834 -0.0162 -0.0037 0.3452 -0.1340 -0.0208 -0.0022 0.0644 20 FE2 3d2- -0.0264 -0.2504 -0.2581 0.0501 0.0409 0.0263 -0.0170 0.0050 -0.0019 -0.1320 21 FE2 3d2- -0.0238 0.5404 0.5596 -0.0915 -0.0653 -0.1756 0.0342 -0.0144 0.0039 0.3168 22 FE2 3d2- 0.0033 -0.0497 0.0822 0.0545 0.0146 0.0131 -0.0736 0.0036 -0.0063 -0.2742 23 FE2 3d1- -0.3777 0.1184 -0.1320 0.0344 0.0469 -0.0435 -0.0202 -0.0001 -0.0011 -0.0704 24 FE2 3d1- 0.8164 -0.2997 0.1951 -0.1081 -0.1546 0.2891 0.0690 0.0058 0.0041 0.1694 25 FE2 3d1- -0.0180 0.1100 0.0183 -0.2043 -0.0700 -0.1725 -0.0566 0.0071 -0.0070 -0.3722 26 FE2 4f3- 0.0005 0.0000 0.0056 -0.0039 -0.0016 0.0004 0.0093 -0.0625 -0.0118 0.0134 27 FE2 4f2- -0.0084 -0.0155 0.0091 -0.0247 0.0052 0.0361 0.0014 0.0077 0.0040 -0.0448 28 FE2 4f1- -0.0025 0.0168 -0.0213 0.0465 0.0117 -0.0147 -0.0357 0.0065 0.0035 -0.0136 29 H23 1s -0.0548 -0.1768 -0.0202 -0.3853 -0.0384 0.0763 0.0423 0.0058 -0.0007 -0.0133 30 H23 1s -0.0391 -0.1087 0.0168 -0.2378 0.0449 -0.0181 0.0893 0.0135 0.0007 -0.0234 31 O1 2py 0.0107 0.1836 0.0827 -0.0572 -0.0015 -0.0266 -0.0648 0.0321 0.0628 -0.0018 32 O1 2py -0.0090 -0.3313 -0.1474 0.1634 0.0016 0.0422 0.1134 -0.0600 -0.1128 0.0073 33 O1 2py 0.0016 -0.1657 -0.0613 0.0800 0.0976 -0.1143 -0.0268 0.0978 0.1360 -0.0154 34 O1 3d2- -0.0092 -0.1993 -0.1049 0.2328 0.0767 -0.1337 -0.3366 0.2771 0.4386 -0.0407 35 O1 3d1- -0.1358 -0.0027 -0.1029 0.0006 -0.0481 -0.1193 -0.0172 0.4410 -0.3287 0.7187 36 O23 1s -0.0252 0.0265 0.0162 0.5243 -0.4695 0.5242 0.5625 0.1128 0.0297 0.0099 37 O23 1s -0.0544 -0.0826 0.0601 0.1939 -0.4368 0.6076 0.7310 0.1467 0.0412 0.0376 38 O23 2px -0.0054 -0.1893 -0.0768 0.1854 0.0546 -0.0399 -0.0572 0.0685 0.1156 0.0146 39 O23 2px -0.0132 0.1064 0.1065 -0.5417 -0.1215 0.1702 0.1703 -0.1125 -0.2032 -0.0276 40 O23 2px -0.0257 0.0671 0.0392 -0.1014 0.0122 -0.0125 0.0299 0.1919 0.2470 -0.0174 41 O23 2py 0.0166 0.0645 0.0342 0.1856 0.0930 -0.1340 -0.1713 -0.0786 -0.0783 0.0129 42 O23 2py -0.0450 -0.5124 -0.1124 -0.5781 -0.2092 0.3911 0.4168 0.1589 0.1420 -0.0200 43 O23 2py -0.0494 -0.2085 -0.0593 -0.0196 0.2155 -0.2154 0.1319 -0.0906 -0.1455 -0.0645 44 O23 2pz -0.0369 0.1426 -0.3912 -0.0402 0.0306 0.0388 0.0172 0.0059 -0.0018 -0.0936 45 O23 2pz -0.3966 -0.2680 0.7211 0.0553 0.0244 -0.0720 -0.0067 -0.0127 0.0074 0.3442 46 O23 2pz -0.5940 -0.4465 0.9932 0.0080 0.0981 0.0565 -0.0155 0.0133 -0.0066 -0.2665 47 O23 3d2- -0.0501 -0.1591 -0.0476 -0.6269 0.0592 -0.1368 -0.4762 -0.4276 -0.4795 -0.0407 48 O23 3d1- 0.2929 0.1333 -0.4889 -0.0371 -0.2516 -0.2535 0.1239 -0.4589 0.3427 0.2097 49 O23 3d0 0.0483 0.1968 0.0699 0.2709 0.0768 -0.2870 -0.9998 -0.1718 -0.0440 0.0629 50 O23 3d1+ 0.3282 0.0821 -0.1632 -0.0245 -0.0865 -0.0167 -0.1291 0.8056 -0.5995 -0.6388 51 O23 3d2+ 0.0170 -0.1466 -0.0948 0.6322 0.0504 -0.0586 0.1526 -0.5679 -0.7880 -0.0366 52 N12 1s 0.0470 0.0195 -0.0374 -0.0107 0.2426 0.0200 0.0239 0.0032 0.0009 0.0124 53 N12 2px -0.0702 0.0161 0.0751 0.0068 -0.3781 -0.0277 -0.0534 -0.0065 -0.0038 -0.0389 54 N12 2px 0.1643 0.1692 0.0335 -0.0009 0.6663 0.0565 0.1472 0.0573 -0.0775 -0.0437 55 N12 2py -0.0937 -0.0031 0.1535 0.0185 -0.6644 -0.0537 -0.0948 -0.0133 -0.0035 -0.0297 56 N12 2py 0.3191 0.3039 0.0595 0.0185 1.2019 0.0914 0.1672 0.0060 0.0544 0.0994 57 N12 2pz -0.0636 -0.0123 0.1399 0.0285 -0.5427 -0.0502 -0.0764 -0.0108 -0.0029 -0.0173 58 N12 2pz 0.2467 0.2623 0.0548 -0.0419 1.0019 0.0851 0.0882 0.0063 0.0086 0.2527 59 N3 2py 0.0129 -0.0141 0.0098 0.0013 -0.0038 -0.0024 -0.0012 -0.0001 0.0000 0.0174 60 N3 2py 0.0154 0.0069 0.0002 0.0061 0.0254 -0.0021 -0.0477 0.0074 -0.0461 0.0900 61 N45 1s 0.0002 -0.0499 0.0476 -0.0207 0.0088 -0.2346 0.0749 0.0127 0.0018 -0.0429 62 N45 2px -0.0190 0.1387 -0.0580 0.0210 -0.0184 0.3376 -0.1221 -0.0231 -0.0029 0.0792 63 N45 2px -0.1452 0.0939 0.0705 -0.0240 0.0411 -0.6597 0.3226 -0.0386 0.0139 -0.0287 64 N45 2py -0.0730 0.2246 -0.1353 0.0426 -0.0277 0.5907 -0.2171 -0.0379 -0.0055 0.1097 65 N45 2py -0.2643 0.1685 0.1566 -0.0407 0.0641 -1.2746 0.4484 0.1230 0.0102 -0.2499 66 N45 2pz 0.0687 -0.1829 0.1322 -0.0445 0.0175 -0.4974 0.1827 0.0314 0.0046 -0.0864 67 N45 2pz 0.2104 -0.1781 -0.1272 0.0899 -0.0169 0.9674 -0.2865 -0.0540 -0.0049 0.3510 68 N6 2py -0.0197 -0.0081 -0.0179 0.0026 0.0022 0.0070 -0.0038 -0.0004 0.0000 -0.0132 69 N6 2py -0.0061 0.0065 0.0122 -0.0003 -0.0036 -0.0455 -0.0374 -0.0506 -0.0008 -0.0997 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0023 0.0022 0.0022 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0191 -0.0392 0.0371 0.0442 -0.0238 -0.0142 0.0074 0.0191 0.0009 0.0135 2 FE1 2py 0.2072 -0.4448 0.4227 0.5372 -0.2893 -0.1677 0.0870 0.2373 0.0064 0.1989 3 FE1 2py -0.2617 0.5509 -0.5197 -0.6860 0.3845 0.2396 -0.1247 -0.3257 -0.0181 -0.3785 4 FE1 2py 0.1490 -0.0929 0.0213 0.5360 -0.0912 -0.4351 0.2342 0.3316 0.1597 1.5582 5 FE1 2py 0.0993 -0.0248 0.0083 0.0915 0.0311 -0.0268 0.0173 -0.0175 0.0122 0.0664 6 FE1 3d2- 0.1563 0.0907 -0.0712 -0.0534 0.0063 0.0263 -0.0133 -0.0442 0.0140 0.1238 7 FE1 3d2- -0.3741 -0.2859 0.2351 0.1546 -0.0617 -0.0608 0.0302 0.1222 -0.0464 -0.5032 8 FE1 3d2- 0.2020 0.1384 -0.0949 -0.0556 0.0306 0.1371 -0.0754 -0.0901 -0.0545 0.1485 9 FE1 3d1- -0.1002 0.0362 -0.0307 -0.0481 0.0301 -0.0135 0.0077 0.0134 0.0081 0.2022 10 FE1 3d1- 0.2375 -0.1802 0.1639 0.1423 -0.1415 0.0486 -0.0277 -0.0299 -0.0315 -0.8135 11 FE1 3d1- -0.1451 -0.0936 0.1542 -0.0665 -0.0112 0.0863 -0.0431 0.0151 -0.0451 0.5203 12 FE1 4f3- 0.0004 -0.0054 0.0001 0.0008 0.0003 0.4687 0.8800 0.0006 -0.0039 0.0000 13 FE1 4f2- -0.0838 -0.1573 0.1453 0.1834 -0.1608 0.5972 -0.3187 -0.6216 0.0312 0.1130 14 FE1 4f1- 0.1061 -0.3749 0.5422 -0.5187 0.5032 0.0067 -0.0055 -0.0321 0.0016 0.0429 15 FE2 2py 0.0192 -0.0127 0.0152 -0.0426 -0.0654 0.0055 -0.0030 0.0117 -0.0030 -0.0121 16 FE2 2py 0.2099 -0.1379 0.1707 -0.5012 -0.7739 0.0689 -0.0375 0.1522 -0.0538 -0.1782 17 FE2 2py -0.2640 0.1692 -0.2227 0.6231 0.9723 -0.1124 0.0611 -0.2112 0.1083 0.3179 18 FE2 2py 0.1929 0.0743 0.1106 -0.4297 -0.4052 0.3717 -0.1997 0.1911 -0.4273 -1.0057 19 FE2 2py 0.0848 0.0197 0.0057 -0.0866 -0.0207 0.0196 -0.0137 -0.0157 0.0065 -0.0676 20 FE2 3d2- 0.1870 0.0453 0.0103 0.0816 0.0858 0.0028 -0.0008 -0.0263 0.0118 -0.0644 21 FE2 3d2- -0.4536 -0.1502 -0.0035 -0.2306 -0.2837 -0.0225 0.0092 0.0795 -0.0207 0.2216 22 FE2 3d2- 0.2776 0.0935 0.0076 0.1437 0.0997 -0.0731 0.0482 -0.0257 0.1335 0.3363 23 FE2 3d1- 0.1114 -0.0062 0.0317 -0.0431 -0.0670 -0.0141 0.0076 0.0022 0.0340 0.0997 24 FE2 3d1- -0.2741 0.0727 -0.1175 0.1413 0.2758 0.0649 -0.0344 -0.0183 -0.1279 -0.3701 25 FE2 3d1- 0.2371 0.0487 0.0966 -0.0334 0.0213 0.1156 -0.0566 0.0052 -0.0518 0.1435 26 FE2 4f3- -0.0570 0.3617 0.3642 0.0182 -0.1147 -0.3814 0.2028 -0.4602 -0.5605 0.0191 27 FE2 4f2- 0.0988 -0.1929 -0.2174 0.0229 0.1276 0.2969 -0.1629 0.2976 -0.7976 0.0990 28 FE2 4f1- 0.1001 -0.6006 -0.5063 -0.0744 -0.0438 -0.3553 0.1861 -0.4221 -0.0704 -0.0326 29 H23 1s -0.1515 0.0261 -0.0578 -0.0325 0.1282 0.0083 -0.0041 -0.0527 0.0058 0.0664 30 H23 1s -0.1072 0.1560 -0.0521 0.1167 -0.0991 0.0204 -0.0084 0.2067 -0.0899 -0.3430 31 O1 2py -0.0847 -0.0237 0.0229 0.0034 -0.0532 -0.0055 0.0139 0.0453 -0.0233 0.0236 32 O1 2py 0.1704 0.0421 -0.0432 -0.0186 0.1184 0.0139 -0.0206 -0.1149 0.0512 -0.0766 33 O1 2py -0.3192 -0.0847 0.0114 -0.0425 -0.0077 -0.0087 -0.0333 -0.0124 0.0379 -0.1745 34 O1 3d2- -0.6032 -0.0841 0.0223 -0.0114 -0.0555 -0.0363 0.0538 0.1303 -0.0892 0.0333 35 O1 3d1- -0.0478 0.0656 -0.0719 -0.1579 -0.0714 0.0758 -0.0686 -0.0456 -0.0665 -0.1427 36 O23 1s 0.3401 0.4874 -0.3874 0.0075 0.5552 0.0566 -0.0260 -0.1189 -0.0681 0.4363 37 O23 1s 0.5699 0.6427 -0.5037 0.0105 0.6347 0.0339 -0.0133 -0.0159 -0.1727 0.7526 38 O23 2px 0.0920 -0.0327 0.0496 -0.0063 -0.0481 -0.0042 0.0206 -0.0386 0.0246 0.0106 39 O23 2px -0.2236 0.1908 -0.1801 0.0354 0.1713 0.0184 -0.0298 0.1143 -0.0940 0.1311 40 O23 2px 0.1631 0.1468 -0.0999 0.0559 0.1087 0.0169 -0.0661 0.0042 0.0372 0.2812 41 O23 2py 0.0001 -0.1309 0.1071 -0.0092 -0.1914 -0.0211 0.0000 0.0515 0.0208 0.0567 42 O23 2py -0.0620 0.4496 -0.3659 0.0350 0.5400 0.0588 -0.0156 -0.0672 -0.0865 0.0918 43 O23 2py -0.3579 0.1295 -0.1071 -0.0061 0.1388 0.0549 0.0107 -0.0852 0.0280 0.1076 44 O23 2pz 0.0141 -0.0230 0.0762 0.0693 0.0768 0.0756 -0.0395 -0.0012 -0.0806 -0.2896 45 O23 2pz -0.0252 0.0931 -0.2237 -0.1534 -0.1685 -0.3018 0.1597 0.0326 0.3046 1.3389 46 O23 2pz 0.0363 -0.1354 0.1157 0.4646 0.1632 -0.1839 0.1140 0.0319 0.1373 1.2783 47 O23 3d2- -0.3982 0.0966 -0.2078 -0.0588 0.3537 -0.0024 -0.0338 -0.0867 0.0070 0.1501 48 O23 3d1- -0.0147 0.2594 -0.2933 -0.7366 -0.3326 0.1255 -0.0341 -0.0424 0.0391 0.6453 49 O23 3d0 0.5377 0.2637 -0.0966 0.1070 0.0339 0.0384 -0.0194 0.0393 -0.0194 0.0307 50 O23 3d1+ 0.0280 0.1156 -0.0444 -0.2438 -0.1215 -0.0898 -0.0032 -0.0113 0.0478 0.5427 51 O23 3d2+ -0.4354 -0.2068 0.0993 0.0256 -0.2550 -0.0590 -0.0306 0.2429 -0.0591 -0.0484 52 N12 1s -0.0033 0.0312 -0.0306 -0.0358 0.0199 0.0062 -0.0032 -0.0165 0.0025 -0.0198 53 N12 2px -0.0207 -0.0762 0.0644 0.0793 -0.0405 -0.0190 0.0124 0.0366 -0.0042 0.0555 54 N12 2px -0.0700 -0.0261 0.0255 0.0226 -0.0303 -0.0284 0.0604 0.0512 0.0186 0.0722 55 N12 2py 0.0140 -0.1310 0.1164 0.1519 -0.0817 -0.0483 0.0228 0.0732 -0.0034 0.1627 56 N12 2py 0.0156 0.0320 -0.0271 0.0235 0.0201 -0.0352 -0.0027 0.0081 0.0178 -0.1248 57 N12 2pz 0.0247 -0.1023 0.0923 0.1048 -0.0600 -0.0261 0.0128 0.0454 -0.0059 0.1030 58 N12 2pz 0.0671 0.0324 -0.0452 0.0057 0.0136 -0.0497 0.0244 0.0261 0.0125 0.0013 59 N3 2py 0.0226 0.0006 0.0011 0.0056 -0.0050 -0.0048 0.0043 0.0058 0.0031 0.0180 60 N3 2py 0.0668 0.0402 -0.0365 -0.0115 0.0348 0.0370 0.0047 -0.0387 -0.0067 -0.1418 61 N45 1s 0.0101 0.0060 -0.0059 0.0232 0.0387 0.0010 -0.0009 -0.0084 -0.0046 -0.0121 62 N45 2px -0.0427 -0.0215 0.0186 -0.0619 -0.0891 -0.0008 -0.0008 0.0195 0.0035 0.0017 63 N45 2px -0.0714 -0.0054 0.0147 -0.0482 -0.0716 0.0235 -0.0158 0.0219 -0.0962 -0.1648 64 N45 2py -0.0225 -0.0334 0.0363 -0.1147 -0.1705 0.0128 -0.0057 0.0431 -0.0043 -0.0341 65 N45 2py 0.0759 0.0192 -0.0111 -0.0406 -0.0264 0.0537 -0.0304 0.0314 -0.0453 -0.0344 66 N45 2pz 0.0072 0.0308 -0.0296 0.0835 0.1283 0.0032 -0.0017 -0.0262 -0.0056 0.0112 67 N45 2pz -0.1434 -0.0002 -0.0354 0.0462 0.0610 -0.0511 0.0250 -0.0342 0.0821 0.1185 68 N6 2py 0.0255 0.0030 0.0035 -0.0039 -0.0086 0.0043 -0.0032 0.0023 -0.0157 -0.0176 69 N6 2py 0.0973 0.0346 0.0030 0.0201 0.0405 -0.0154 0.0106 -0.0311 0.0088 0.1254 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0010 -0.0043 -0.0030 -0.0035 0.0000 0.0012 -0.0016 -0.0022 -0.0012 -0.0009 2 FE1 2py 0.0064 -0.0596 -0.0421 -0.0383 0.0364 0.0418 -0.0488 -0.0659 -0.0433 0.0154 3 FE1 2py -0.0120 0.0975 0.1415 0.0554 -0.0582 -0.0846 0.0958 0.1359 0.0861 -0.0161 4 FE1 2py 0.1987 0.4182 -1.7526 0.1672 0.0717 0.4891 -0.0053 -0.1905 -0.0568 -0.1527 5 FE1 2py -0.0372 -0.0799 0.0929 -0.0510 0.0294 0.1317 0.0361 0.0357 0.0101 0.0393 6 FE1 3d2- 0.0410 -0.0100 0.0094 0.0404 -0.0200 0.0846 0.0156 0.0229 0.0128 0.0206 7 FE1 3d2- -0.2077 -0.0487 0.0807 -0.2292 0.0746 -0.3472 -0.1022 -0.1330 -0.0852 -0.0673 8 FE1 3d2- 0.6736 -0.1448 0.6271 0.4234 -0.2411 1.0248 0.2451 0.3720 0.2211 0.0354 9 FE1 3d1- 0.0957 0.0478 -0.0680 0.0462 0.0044 -0.0585 0.0108 0.0148 0.0140 -0.0224 10 FE1 3d1- -0.4091 -0.3464 0.4193 -0.3040 0.0014 0.2096 -0.1158 -0.1439 -0.1175 0.0960 11 FE1 3d1- 0.4510 0.0426 0.9725 0.1437 -0.0525 -1.2532 0.1300 0.4169 0.2093 0.2334 12 FE1 4f3- -0.0005 -0.0014 0.0007 0.0001 0.0027 -0.0020 0.0200 -0.0008 -0.0175 0.0048 13 FE1 4f2- 0.0132 0.0581 -0.1252 0.0324 0.0368 -0.0068 0.0014 -0.0088 -0.0001 0.0042 14 FE1 4f1- 0.0171 0.0740 -0.0693 0.0619 -0.0137 0.0390 0.0057 -0.0012 0.0001 -0.0072 15 FE2 2py 0.0090 -0.0028 0.0056 0.0007 -0.0002 -0.0013 -0.0016 -0.0014 -0.0012 -0.0038 16 FE2 2py 0.1706 -0.0538 0.0551 0.0264 0.0203 -0.0729 -0.0411 -0.0295 -0.0266 0.0849 17 FE2 2py -0.3156 0.0648 -0.1356 -0.0918 -0.0343 0.1455 0.0865 0.0625 0.0571 -0.1508 18 FE2 2py 1.3432 0.6494 0.9029 1.0600 0.2022 -0.5734 -0.0898 0.1290 0.0003 0.4578 19 FE2 2py -0.0428 -0.1672 -0.0300 -0.0435 0.0803 -0.1461 0.0497 0.1388 0.0987 0.4017 20 FE2 3d2- 0.1021 -0.0103 -0.0318 0.0196 -0.0869 -0.0523 0.0109 0.0291 0.0148 0.0104 21 FE2 3d2- -0.4415 -0.0538 0.1201 -0.1650 0.3493 0.2133 -0.0672 -0.1481 -0.0823 -0.0039 22 FE2 3d2- 0.3988 -0.2840 -0.6075 0.1117 -1.2763 -0.6459 0.2322 0.3873 0.2750 -0.3377 23 FE2 3d1- -0.2193 -0.0567 0.0144 -0.0299 -0.0317 -0.0429 -0.0135 -0.0061 -0.0072 0.0298 24 FE2 3d1- 0.8792 0.3862 -0.0660 0.2484 0.1216 0.1746 0.1055 0.0984 0.0746 -0.1242 25 FE2 3d1- -0.5180 0.2007 0.9144 0.7961 -0.6154 -1.2418 -0.3104 -0.1318 -0.1409 -0.1267 26 FE2 4f3- -0.0138 -0.0060 -0.0077 -0.0041 -0.0088 -0.0010 -0.0098 -0.0054 0.0232 0.0079 27 FE2 4f2- -0.1098 -0.0937 -0.0471 -0.0816 -0.0583 0.0111 0.0081 0.0079 0.0148 0.0038 28 FE2 4f1- 0.0493 0.0793 0.0049 0.0763 -0.0171 -0.0229 -0.0002 0.0079 0.0022 -0.0003 29 H23 1s -0.0077 1.4336 0.1843 -1.0863 -0.3218 0.0689 0.3181 0.3812 0.2347 0.1472 30 H23 1s -0.7867 1.0112 -1.0229 2.7000 0.3838 0.1355 0.5977 0.7609 0.5591 -0.5932 31 O1 2py 0.0677 0.0447 -0.0086 0.0787 -0.2572 0.0332 -0.0991 0.0254 -0.1117 -0.2197 32 O1 2py -0.2003 -0.1606 0.0680 -0.2901 0.6641 -0.0873 0.2469 -0.0342 0.2766 0.6412 33 O1 2py -0.3907 0.1426 0.0816 -0.3148 0.0562 -0.0350 -0.3297 0.0376 -0.5080 -0.6685 34 O1 3d2- 0.1020 0.0737 -0.0638 0.1013 0.0409 -0.0320 -0.0222 -0.0752 -0.0031 -0.0107 35 O1 3d1- 0.0470 0.0043 0.0427 0.0205 -0.0438 -0.1034 0.0233 0.0096 -0.0300 -0.0038 36 O23 1s 1.2253 0.3077 -0.3195 0.2777 0.0251 -0.1934 -0.6022 -0.7767 -0.5080 -0.1096 37 O23 1s 1.9447 0.6197 -0.5971 0.3139 0.0981 -0.4291 -1.3780 -1.7971 -1.1809 -0.1576 38 O23 2px -0.0626 -0.3311 0.1292 -0.3726 0.2564 -0.0314 -0.1692 0.0788 -0.1915 0.2992 39 O23 2px 0.4287 1.3484 -0.5383 1.1797 -0.7284 0.1171 0.5179 -0.0443 0.5647 -0.9105 40 O23 2px 0.5170 0.1135 -0.2510 0.4598 -0.0409 0.1586 -0.0188 1.1535 -0.2601 0.8029 41 O23 2py 0.0460 -0.4696 0.2679 -0.4566 -0.2290 -0.0174 -0.1664 -0.3590 -0.1106 -0.0721 42 O23 2py 0.3034 1.9856 -0.9425 1.3900 0.4468 0.0873 0.6318 1.1455 0.4625 0.1204 43 O23 2py 0.1671 0.5270 -0.0228 0.2896 -0.7320 0.1802 0.3873 -0.0920 0.5364 -1.1058 44 O23 2pz 0.1988 0.1409 0.5440 0.1584 0.0411 -0.0486 -0.0607 -0.0221 -0.0459 -0.0649 45 O23 2pz -0.7142 -0.3728 -1.8750 -0.5068 -0.0917 0.2812 0.1844 0.0323 0.1368 0.1379 46 O23 2pz -0.3328 0.3038 0.5956 0.1730 -0.6665 -0.9928 -0.2214 -0.2023 -0.2245 -0.9659 47 O23 3d2- 0.4774 -0.6053 -0.1077 0.3391 0.1903 -0.0539 -0.1148 -0.0892 -0.0945 0.0387 48 O23 3d1- -0.2307 0.0203 -0.0592 0.0221 0.0018 0.0306 -0.0319 -0.0120 0.0286 -0.0441 49 O23 3d0 0.1133 0.6154 -0.0647 -0.0912 0.0567 0.0045 0.0981 0.1224 0.0702 0.1228 50 O23 3d1+ -0.1871 0.0003 -0.0780 -0.0100 0.0532 0.1291 0.0586 -0.0099 -0.0600 -0.0238 51 O23 3d2+ -0.1603 0.4307 -0.0236 -0.0813 -0.0269 -0.0051 -0.0074 0.0573 -0.0349 0.0147 52 N12 1s -0.0330 0.0037 0.0012 -0.0218 0.0206 -0.0168 -0.0099 -0.0017 0.0012 0.0020 53 N12 2px 0.0618 -0.0183 0.1668 0.0818 -0.1465 0.4625 -0.5214 0.4192 0.2365 0.1849 54 N12 2px -0.1298 0.0939 -0.2541 -0.0733 0.0305 -0.1162 -0.5583 0.1483 0.1641 0.2308 55 N12 2py 0.1047 0.0273 -0.1197 0.0506 -0.0981 0.1513 0.2471 -0.3624 -0.2585 0.1864 56 N12 2py -0.1779 0.0655 -0.3944 -0.1085 -0.0460 0.0590 0.0710 -0.4896 -0.3780 0.1118 57 N12 2pz 0.0868 -0.0913 0.2681 -0.0472 0.1579 -0.5014 0.1416 0.3080 0.2429 -0.3280 58 N12 2pz -0.1455 0.0030 -0.2445 -0.0777 0.1986 0.0985 0.0068 -0.0540 0.0337 -0.4191 59 N3 2py -0.0094 0.0513 -0.2724 -0.0705 0.1034 -0.1959 -0.4653 -0.0216 -0.0020 -0.1848 60 N3 2py 0.0163 -0.0140 -0.0561 -0.0164 -0.0451 0.2231 -0.3599 -0.0378 0.0328 -0.2713 61 N45 1s -0.0280 0.0036 0.0065 -0.0223 0.0301 0.0078 0.0043 0.0015 -0.0026 -0.0093 62 N45 2px 0.0351 -0.0740 -0.1421 -0.0181 -0.3006 -0.1801 0.1083 0.5026 -0.5143 0.2074 63 N45 2px 0.0392 0.1224 0.1384 -0.0095 0.3406 0.1684 0.0275 0.2206 -0.5388 0.3057 64 N45 2py 0.1374 0.0427 0.0650 0.1072 -0.1063 -0.1220 -0.1554 -0.3010 0.2267 0.2829 65 N45 2py -0.1129 0.1644 0.3640 0.2160 0.1324 -0.1095 -0.2922 -0.4018 0.0486 0.2476 66 N45 2pz -0.0814 0.1458 0.1964 0.2353 -0.1995 -0.3296 -0.2211 -0.1499 -0.1821 0.4466 67 N45 2pz 0.0015 -0.0729 -0.2070 -0.1415 0.0369 0.2350 -0.0041 0.0405 -0.0090 0.5749 68 N6 2py 0.0375 0.0768 0.1342 0.0556 0.2231 0.0939 -0.0679 0.0002 -0.4250 -0.2268 69 N6 2py -0.0877 -0.0366 0.0494 0.1035 -0.2281 -0.1944 -0.0169 0.0501 -0.2959 -0.3093 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 -0.0054 -0.0034 -0.0089 0.0065 0.0040 -0.0072 -0.0032 -0.0315 -0.0205 2 FE1 2py -0.0195 0.1227 0.0541 0.2004 -0.0618 -0.0168 0.0003 -0.0043 0.0058 0.0104 3 FE1 2py 0.0363 -0.2343 -0.1107 -0.4689 0.1413 0.0402 -0.0087 0.0035 -0.0396 -0.0526 4 FE1 2py -0.2084 0.9133 0.9602 2.2110 -0.9794 0.0497 -0.0460 -0.1933 0.1574 0.4906 5 FE1 2py -0.1380 0.6465 0.1814 0.5248 -0.4773 0.4848 0.2522 0.4885 0.2272 -0.2519 6 FE1 3d2- 0.0124 -0.0261 -0.0023 0.0305 0.0462 0.0624 0.0027 0.0052 0.0175 -0.0014 7 FE1 3d2- -0.0647 0.1590 -0.0092 -0.1816 -0.2581 -0.3789 -0.0181 -0.0420 -0.0946 0.0075 8 FE1 3d2- 0.1504 -0.4466 0.2444 -0.0202 2.0902 2.3241 0.0042 0.2173 -0.0029 -0.2121 9 FE1 3d1- 0.0023 -0.0256 -0.0085 -0.0089 -0.0268 -0.0371 0.0087 0.0169 0.0125 -0.0066 10 FE1 3d1- -0.0213 0.1610 0.0339 0.0095 0.1852 0.1654 -0.0496 -0.0972 -0.0870 0.0250 11 FE1 3d1- 0.0113 -0.0881 -0.9748 -2.0689 -1.1943 -1.0077 0.0858 0.0349 0.4540 -0.3654 12 FE1 4f3- -0.0240 -0.0076 -0.0016 0.0021 0.0019 0.0008 0.0210 -0.0057 -0.0026 0.0018 13 FE1 4f2- 0.0103 -0.0096 -0.0059 0.0720 -0.0162 -0.0068 0.0023 0.0078 -0.0097 0.0065 14 FE1 4f1- -0.0026 0.0072 0.0086 0.0469 0.0035 -0.0025 -0.0047 -0.0171 0.0091 0.0105 15 FE2 2py -0.0023 0.0054 0.0111 0.0010 -0.0109 0.0041 -0.0041 0.0021 -0.0360 -0.0024 16 FE2 2py 0.0507 -0.0731 -0.2036 -0.0125 0.0876 -0.0084 0.0022 -0.0043 0.0068 -0.0107 17 FE2 2py -0.0974 0.1322 0.4555 0.0211 -0.2055 0.0153 -0.0113 0.0084 -0.0500 0.0319 18 FE2 2py 0.3975 -0.6291 -2.0430 -0.6426 1.1091 0.1804 0.0046 -0.1807 0.2815 -0.3749 19 FE2 2py 0.2719 -0.4530 -0.6008 -0.0773 0.3799 0.4987 -0.0131 0.2504 -0.1679 0.3168 20 FE2 3d2- -0.0063 0.0341 -0.0240 0.0096 -0.0499 0.0530 0.0020 0.0047 0.0114 0.0120 21 FE2 3d2- 0.0388 -0.1698 0.1377 -0.0330 0.2819 -0.3246 -0.0115 -0.0364 -0.0600 -0.0679 22 FE2 3d2- -0.1542 0.3371 -0.3005 0.0049 -2.2848 1.7001 0.0139 0.3156 -0.1799 0.2573 23 FE2 3d1- 0.0100 -0.0118 -0.0224 -0.0021 -0.0276 0.0161 -0.0026 -0.0102 -0.0048 -0.0163 24 FE2 3d1- -0.0590 0.1000 0.1168 -0.0163 0.1761 -0.0587 0.0170 0.0585 0.0509 0.0899 25 FE2 3d1- 0.1458 -0.0472 -2.2519 -0.4880 -0.9393 0.6409 0.0395 0.1499 -0.3476 -0.6032 26 FE2 4f3- -0.0247 -0.0074 0.0006 0.0001 -0.0001 0.0001 -0.0195 0.0069 0.0045 -0.0012 27 FE2 4f2- -0.0058 -0.0232 0.0531 -0.0125 -0.0208 -0.0029 -0.0061 -0.0110 0.0092 0.0079 28 FE2 4f1- -0.0001 0.0031 -0.0340 -0.0003 0.0078 -0.0038 -0.0013 -0.0118 0.0118 -0.0067 29 H23 1s 0.0274 -0.1519 0.0454 -0.1393 -0.0642 0.6572 0.2132 0.5661 0.2128 0.1242 30 H23 1s -0.1456 0.2393 0.4771 -0.3572 -0.0045 -0.8274 -0.9843 -2.4689 -0.8251 -0.4753 31 O1 2py -0.2360 -0.1124 -0.0430 0.0623 0.0498 -0.0228 0.0071 0.0327 -0.0154 -0.0021 32 O1 2py 0.6307 0.3081 0.1982 -0.2954 -0.1680 -0.0824 -0.0325 -0.1563 0.1114 0.0162 33 O1 2py -1.5587 -0.6220 0.4203 -0.5123 0.2272 -2.2538 -0.0345 -0.2157 -0.1628 -0.0721 34 O1 3d2- 0.1169 0.0490 -0.1164 0.1581 0.0015 0.1004 0.0089 0.0250 -0.0179 -0.0012 35 O1 3d1- -0.0004 0.0134 -0.0961 -0.0604 -0.1192 -0.0041 0.0462 -0.0118 -0.0137 0.0061 36 O23 1s 0.1037 0.0618 -1.0002 1.3592 0.2342 -0.5227 0.0672 0.0440 -0.0244 -0.0128 37 O23 1s 0.2629 0.1490 -2.3821 3.2919 0.5154 -1.0878 0.3015 0.4549 -0.0106 0.0246 38 O23 2px -0.2838 -0.0233 -0.0196 -0.0209 -0.0359 -0.0288 -0.0220 -0.0540 0.0088 -0.0056 39 O23 2px 0.7757 0.0525 -0.0642 0.2825 0.1287 0.3289 0.0552 0.1595 -0.0838 0.0064 40 O23 2px -2.1342 -0.3274 -0.3446 0.2371 -0.1778 2.0649 -0.5111 -1.2102 -0.2157 -0.1705 41 O23 2py 0.1808 0.0195 -0.0210 0.0476 0.0339 -0.1292 -0.0046 -0.0329 -0.0149 -0.0111 42 O23 2py -0.4877 -0.0643 0.0021 0.0195 -0.1026 0.5055 -0.0222 -0.0082 0.0775 0.0357 43 O23 2py 1.0532 0.1430 1.0125 -0.9726 0.1035 -1.2131 -1.0480 -2.6775 -0.7148 -0.4379 44 O23 2pz -0.1162 0.4160 -0.0970 -0.1591 0.0848 0.0286 0.0052 0.0078 0.0123 -0.0315 45 O23 2pz 0.3123 -1.1891 0.6534 0.8827 -0.5086 -0.1415 -0.0293 -0.0221 -0.0569 0.2132 46 O23 2pz -1.2619 4.0199 0.2948 -0.0236 -3.7180 -0.2912 0.1723 0.2014 0.1565 0.0913 47 O23 3d2- -0.0853 0.0175 -0.0543 0.0701 -0.0019 -0.1057 0.0060 0.0041 0.0285 0.0073 48 O23 3d1- -0.0483 0.1417 0.0932 0.0893 -0.1321 -0.0050 -0.0379 0.0285 0.0162 -0.0037 49 O23 3d0 0.0183 0.0123 -0.0150 0.0030 0.0007 -0.1047 0.0109 -0.0119 0.0841 0.0206 50 O23 3d1+ -0.0190 0.0639 0.1683 0.1239 0.0641 0.0050 0.0845 -0.0247 0.0027 0.0032 51 O23 3d2+ -0.1497 -0.0363 -0.1368 0.1588 0.0047 0.1900 0.0069 0.0329 -0.0366 -0.0059 52 N12 1s 0.0088 -0.0195 -0.0426 -0.0845 0.0019 0.0331 -0.3449 -0.5747 -0.9283 0.6612 53 N12 2px 0.2420 -0.0288 -0.1070 0.0232 -0.2985 -0.1740 0.5773 0.0620 -0.3606 0.0064 54 N12 2px 0.3157 0.1021 -0.2232 -0.0090 -0.8653 -0.8395 -0.8921 -0.2363 0.5076 0.0832 55 N12 2py -0.1284 0.0841 -0.1143 -0.4791 0.0180 0.1549 -0.3118 0.1494 -0.1160 -0.0176 56 N12 2py -0.2301 0.3027 0.0281 0.0851 -0.1996 -0.0577 0.3683 -0.3957 0.0107 0.2308 57 N12 2pz -0.0037 -0.1303 0.1804 0.3619 0.1964 0.0605 -0.1198 -0.3724 0.1733 0.2009 58 N12 2pz 0.0144 -0.2156 0.4009 0.9417 0.6483 0.1785 0.0732 0.3939 -0.4933 -0.1193 59 N3 2py 0.0595 0.1447 0.0667 -0.3282 0.2474 0.2298 0.3047 -0.1993 0.1504 0.0495 60 N3 2py 0.0773 0.1877 0.2409 0.0030 0.6254 0.6667 -0.4368 0.3660 -0.2834 -0.0656 61 N45 1s -0.0092 0.0297 0.0697 0.0199 -0.0379 0.0343 -0.0806 -0.3849 -0.4107 -1.2410 62 N45 2px 0.2994 0.2781 0.1144 0.0538 0.2984 -0.1180 -0.4096 0.4313 -0.2525 -0.1254 63 N45 2px 0.3486 0.2200 0.2325 0.0662 0.9069 -0.5941 0.5849 -0.8008 0.4483 0.0774 64 N45 2py -0.1467 -0.2359 0.5053 0.0466 -0.1420 0.1663 0.2659 -0.0710 -0.1638 -0.0754 65 N45 2py -0.0567 -0.3736 -0.0971 -0.0103 0.2196 -0.0663 -0.3978 0.0075 0.2171 -0.1695 66 N45 2pz 0.0670 -0.1323 0.4686 0.0916 0.1083 -0.0148 0.0677 0.3501 -0.3102 0.1657 67 N45 2pz 0.0627 -0.1757 1.0273 0.1812 0.4691 -0.0313 -0.1084 -0.4720 0.5583 0.0562 68 N6 2py 0.2152 -0.2559 0.1881 -0.0373 -0.3501 0.1679 -0.2762 -0.0722 0.2760 0.0174 69 N6 2py 0.2240 -0.2770 -0.2019 -0.0811 -0.6857 0.4856 0.4044 0.1891 -0.4840 -0.0654 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0173 -0.0406 -0.0198 0.1077 -0.0129 0.4687 1.0472 -0.3739 -0.2978 2 FE1 2py 0.0010 -0.0056 -0.0031 0.0261 0.0020 0.3177 0.7198 -0.2566 -0.2225 3 FE1 2py 0.0207 -0.0400 -0.0183 0.0803 -0.0288 -0.1821 -0.4298 0.1474 0.1672 4 FE1 2py -0.0121 -0.0916 0.0775 -0.6360 0.1358 -0.3403 0.3048 -0.5858 -0.5638 5 FE1 2py -0.0833 0.2524 0.1416 -0.0528 -0.0446 1.3305 -0.5103 1.9656 -2.6707 6 FE1 3d2- 0.0003 0.0019 -0.0004 -0.0056 -0.0016 0.0009 -0.0014 0.0016 -0.0030 7 FE1 3d2- -0.0114 0.0132 0.0268 0.0449 0.0184 0.0051 0.0082 -0.0100 0.0138 8 FE1 3d2- 0.2874 -0.6474 -1.3804 -0.0115 -0.4809 -0.3829 -0.0024 -0.4437 0.6390 9 FE1 3d1- 0.0018 0.0000 0.0042 -0.0027 0.0019 -0.0008 0.0005 0.0049 -0.0019 10 FE1 3d1- -0.0159 0.0111 -0.0670 0.0250 -0.0215 0.0178 0.0027 -0.0255 0.0208 11 FE1 3d1- 0.0870 -0.0318 1.1674 0.7230 0.1438 -0.1708 -0.0806 -0.3048 0.6006 12 FE1 4f3- -0.0161 -0.0077 0.0000 -0.0004 0.0003 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0032 0.0072 -0.0079 -0.0052 0.0023 -0.0023 0.0036 -0.0019 0.0030 14 FE1 4f1- -0.0022 0.0012 0.0095 0.0024 0.0005 -0.0036 0.0004 -0.0011 -0.0004 15 FE2 2py 0.0104 -0.0290 0.0135 -0.0647 -0.0936 0.9505 -0.5538 -0.5364 0.2157 16 FE2 2py 0.0038 -0.0062 0.0048 -0.0194 -0.0233 0.6488 -0.3837 -0.3733 0.1642 17 FE2 2py 0.0049 -0.0252 0.0062 -0.0356 -0.0704 -0.3794 0.2346 0.2270 -0.1302 18 FE2 2py 0.1188 -0.2039 0.0028 0.3166 0.4959 -0.1225 -0.3780 -0.7200 0.3584 19 FE2 2py 0.0733 0.0080 -0.1368 0.1354 0.2537 0.7165 0.9274 1.2709 3.1242 20 FE2 3d2- 0.0018 -0.0009 0.0027 0.0057 0.0022 -0.0009 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0189 0.0256 -0.0322 -0.0436 -0.0027 0.0156 -0.0033 0.0038 -0.0227 22 FE2 3d2- 0.2705 -0.6085 1.1875 0.4108 -0.5396 -0.3337 -0.1810 -0.3100 -0.7267 23 FE2 3d1- -0.0032 0.0040 0.0053 -0.0007 -0.0063 0.0010 0.0013 -0.0020 -0.0057 24 FE2 3d1- 0.0190 -0.0256 -0.0672 -0.0018 0.0405 -0.0179 -0.0107 0.0091 0.0328 25 FE2 3d1- 0.0788 -0.0538 1.0876 0.7040 0.2244 0.1263 -0.0181 0.0966 0.6908 26 FE2 4f3- -0.0197 -0.0084 -0.0011 0.0001 0.0010 0.0000 0.0000 -0.0003 0.0005 27 FE2 4f2- -0.0003 -0.0063 -0.0077 -0.0015 -0.0010 0.0005 0.0034 0.0018 0.0033 28 FE2 4f1- -0.0009 0.0009 -0.0062 -0.0023 -0.0002 -0.0010 -0.0028 -0.0011 0.0006 29 H23 1s -0.2080 0.6060 -0.0081 0.0602 -0.1959 0.0027 0.0203 0.0663 0.0569 30 H23 1s 1.2231 -3.3968 0.0410 -0.4045 1.0102 -1.0115 -0.3487 -1.2670 -0.4120 31 O1 2py -0.0013 0.0114 -0.0043 -0.0055 0.0096 -0.0134 -0.0019 -0.0230 0.0010 32 O1 2py 0.0350 -0.0081 0.0289 0.0316 -0.0527 0.0902 0.0121 0.1647 0.0032 33 O1 2py -0.5417 0.0626 0.0411 -0.2240 0.4854 -0.5447 -0.1026 -0.8869 -0.1093 34 O1 3d2- 0.0203 0.0181 -0.0020 -0.0039 0.0067 0.0173 0.0045 0.0116 0.0007 35 O1 3d1- 0.0039 -0.0030 0.0456 0.0124 -0.0003 0.0014 -0.0099 -0.0031 -0.0005 36 O23 1s -0.1640 0.3914 0.0337 -0.1225 0.3407 0.2159 0.0504 0.1998 0.0345 37 O23 1s -0.6387 1.5974 0.1097 -0.3498 0.8816 0.8283 0.2345 0.6980 0.1325 38 O23 2px -0.0011 -0.0022 0.0058 0.0083 -0.0167 0.0362 0.0099 0.0123 -0.0036 39 O23 2px 0.1303 -0.1129 -0.0299 -0.0824 0.1481 -0.1978 -0.0495 -0.1878 -0.0159 40 O23 2px 0.1339 -2.6066 -0.0297 0.0551 -0.1074 -0.9494 -0.2748 -1.2704 -0.2663 41 O23 2py -0.0146 0.0228 -0.0001 0.0037 -0.0110 0.0364 0.0143 -0.0243 -0.0038 42 O23 2py 0.1049 -0.3310 0.0132 -0.0722 0.1656 -0.1614 -0.0636 0.0065 -0.0162 43 O23 2py 1.5809 -3.1830 -0.0070 -0.4331 0.6673 -2.7495 -0.6822 -3.9978 -0.7341 44 O23 2pz 0.0018 0.0110 -0.0450 0.0554 0.0281 0.0027 -0.0025 -0.0024 0.0084 45 O23 2pz -0.0206 -0.0361 0.2741 -0.4551 -0.1897 -0.0458 0.1408 0.0347 -0.0862 46 O23 2pz -0.0816 0.3176 1.0620 1.4619 0.3086 0.1206 -0.5286 0.1764 -2.7118 47 O23 3d2- -0.0219 -0.0077 0.0031 -0.0009 0.0088 0.0083 -0.0010 0.0190 0.0041 48 O23 3d1- -0.0090 0.0172 0.0095 -0.0028 -0.0038 0.0006 -0.0174 0.0033 -0.0451 49 O23 3d0 -0.0230 0.0563 0.0098 -0.0082 0.0271 -0.0007 -0.0008 -0.0047 0.0021 50 O23 3d1+ -0.0017 0.0105 -0.0451 -0.0163 -0.0057 -0.0014 0.0025 0.0060 -0.0234 51 O23 3d2+ -0.0411 -0.0125 -0.0029 -0.0015 0.0064 0.0158 0.0058 0.0033 0.0003 52 N12 1s -0.3094 0.4967 -0.1515 -0.1192 0.0034 0.0868 -0.0485 0.1552 -0.2453 53 N12 2px -0.4038 -0.2211 -0.3832 0.0201 -0.0595 -0.0230 -0.0030 -0.0142 -0.0059 54 N12 2px 0.6719 0.5091 1.1803 -0.0310 0.2364 0.0401 0.0758 -0.0403 0.0625 55 N12 2py 0.2209 0.1553 0.0131 -0.4996 0.2105 0.0646 0.0229 0.0691 -0.1104 56 N12 2py -0.4474 -0.2079 -0.0904 1.0533 -0.4557 -0.4229 0.0223 -0.5806 0.5196 57 N12 2pz -0.0739 0.1238 0.2794 0.5078 -0.1992 0.0562 -0.0326 0.0755 -0.0472 58 N12 2pz 0.0952 -0.2431 -0.9122 -1.3174 0.3839 -0.3438 0.2257 -0.5110 0.3519 59 N3 2py -0.2701 -0.0675 0.3473 -0.2455 0.1673 0.0524 0.0194 0.0474 -0.0340 60 N3 2py 0.4920 0.0805 -1.0967 0.5203 -0.4564 -0.2499 -0.0673 -0.2624 0.1668 61 N45 1s -0.2318 0.4384 0.1568 0.0668 0.0398 0.0189 0.0654 0.0813 0.2537 62 N45 2px -0.4722 -0.2402 0.3170 0.0727 -0.0673 -0.0248 -0.0128 -0.0190 -0.0041 63 N45 2px 0.7555 0.5731 -1.0097 -0.2648 0.2662 0.1003 -0.0235 -0.0101 -0.0769 64 N45 2py 0.2832 0.1821 0.0074 0.2234 0.4652 0.0523 -0.0064 0.0192 0.0898 65 N45 2py -0.5441 -0.2615 0.0535 -0.4824 -1.0189 -0.2986 -0.1520 -0.3871 -0.5958 66 N45 2pz 0.0882 -0.0849 0.2607 0.2933 0.4726 -0.0341 -0.0668 -0.0822 -0.0893 67 N45 2pz -0.1561 0.1542 -0.8613 -0.8128 -1.0184 0.1790 0.3560 0.4795 0.5186 68 N6 2py -0.3142 -0.0441 -0.2780 0.0730 0.3354 0.0520 0.0053 0.0279 0.0509 69 N6 2py 0.5840 -0.0081 0.9095 -0.0576 -0.8226 -0.2437 -0.0499 -0.1862 -0.2374 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1143 2.3210 0.4595 0.9325 1.8303 3.6583 0.0627 0.0314 0.0623 0.0306 2px 2.0866 2.1931 0.0000 0.0000 1.5229 3.6269 0.6066 0.3497 0.5643 1.1383 2pz 2.2655 2.4352 0.0000 0.0000 1.6103 3.2603 1.2623 1.5752 1.1539 0.5744 3d0 1.9604 1.6661 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8088 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0503 1.1174 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0898 2.1764 0.0000 0.0000 1.9106 3.2320 1.8324 -0.0146 1.7323 -0.0176 3d2- 1.0370 1.1436 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1282 1.2022 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8667 15.0782 0.4595 0.9325 6.8965 13.8223 3.7641 1.9417 3.5129 1.7257 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16639589 0.00000000 -3.66883010 Total nuclear -0.00113384 0.00000000 1.58736983 Total 0.16526206 0.00000000 -2.08146027 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.26645147 0.00000000 1.74927714 -214.26135975 0.00000000 -453.46863214 Total nuclear 184.04612900 0.00000000 -0.00006099 184.03777158 0.00000000 456.88405967 Total -29.22032247 0.00000000 1.74921614 -30.22358817 0.00000000 3.41542753 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01561651) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.59854448 0.00000000 2.62391571 119.10618205 0.00000000 -239.70472653 Total nuclear -136.41478663 0.00000000 -0.00009149 -136.42732275 0.00000000 272.84210938 Total -15.81624215 0.00000000 2.62382422 -17.32114070 0.00000000 33.13738285 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000201 -0.00000311 -0.00000110 VJTIP 0.00000275 0.00000088 0.00000363 VJTIM 0.00000213 -0.00000196 0.00000016 ATVX -0.00001055 -0.00000260 -0.00001315 AIVX -0.00000771 -0.00000173 -0.00000944 VJAIP -0.00000557 0.00000151 -0.00000406 VJAIM -0.00000502 0.00000120 -0.00000382 BVATP -0.00000047 -0.00000027 -0.00000074 BVATM -0.00000022 -0.00000103 -0.00000126 BJATP 0.00000355 -0.00000079 0.00000276 BJATM 0.00000256 -0.00000062 0.00000194 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001655 -0.00000853 -0.00002508 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13291.5316026.39 Properties 647.21 736.87 Gradients 469.16 482.13 Total time34020.2242752.48 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09050640 -0.00002508 -0.00002271 -0.00436267 1 2 1 -0.09050640 -0.00002508 2 -0.00002271 -0.00436267 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09050640 2 -0.00002389 -0.00436267 Energies and eigenvectors: -305.09050641 -305.00436266 0.99999996 -0.00027736 0.00027736 0.99999996 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3007 u220du 2200 -0.050534 0.002554 3010 u220du 2ud0 -0.114030 0.013003 3017 u220du d20u 0.120648 0.014556 3019 u220du dudu 0.220247 0.048509 3020 u220du uddu 0.156245 0.024413 3022 u220du d02u -0.115077 0.013243 3025 u220du u20d 0.059593 0.003551 3027 u220du duud 0.154866 0.023984 3028 u220du udud 0.071271 0.005080 3030 u220du uudd 0.078507 0.006163 3031 u220du u02d -0.056854 0.003232 3040 u220du 0ud2 0.108989 0.011879 3115 u2dudu 2ud0 0.091097 0.008299 3122 u2dudu d20u -0.096484 0.009309 3124 u2dudu dudu -0.176062 0.030998 3125 u2dudu uddu -0.124915 0.015604 3127 u2dudu d02u 0.092018 0.008467 3132 u2dudu duud -0.123817 0.015331 3133 u2dudu udud -0.056974 0.003246 3135 u2dudu uudd -0.062779 0.003941 3145 u2dudu 0ud2 -0.087098 0.007586 3299 u2uddu dudu 0.054115 0.002928 3395 u202du 2ud0 0.111782 0.012495 3402 u202du d20u -0.118353 0.014008 3404 u202du dudu -0.216019 0.046664 3405 u202du uddu -0.153253 0.023487 3407 u202du d02u 0.112886 0.012743 3410 u202du u20d -0.058467 0.003418 3412 u202du duud -0.151906 0.023075 3413 u202du udud -0.069902 0.004886 3415 u202du uudd -0.077019 0.005932 3416 u202du u02d 0.055778 0.003111 3425 u202du 0ud2 -0.106883 0.011424 4968 u220ud 2ud0 0.065822 0.004333 4969 u220uu 2dd0 -0.053802 0.002895 4978 u220ud d20u -0.069564 0.004839 4980 u220ud dudu -0.127005 0.016130 4981 u220ud uddu -0.090142 0.008126 4982 u220uu dddu -0.131573 0.017312 4984 u220ud d02u 0.066353 0.004403 4989 u220uu d20d -0.061105 0.003734 4991 u220ud duud -0.089325 0.007979 4993 u220uu ddud -0.057766 0.003337 4997 u220uu dudd -0.097531 0.009512 4998 u220uu uddd -0.072412 0.005244 5001 u220uu d02d 0.058278 0.003396 5013 u220ud 0ud2 -0.062912 0.003958 5014 u220uu 0dd2 0.051416 0.002644 5121 u2duud 2ud0 -0.052746 0.002782 5131 u2duud d20u 0.055809 0.003115 5133 u2duud dudu 0.101842 0.010372 5134 u2duud uddu 0.072290 0.005226 5135 u2duuu dddu 0.105238 0.011075 5137 u2duud d02u -0.053223 0.002833 5144 u2duud duud 0.071639 0.005132 5150 u2duuu dudd 0.077971 0.006079 5151 u2duuu uddd 0.057914 0.003354 5166 u2duud 0ud2 0.050428 0.002543 5529 u202ud 2ud0 -0.064524 0.004163 5530 u202uu 2dd0 0.052742 0.002782 5539 u202ud d20u 0.068243 0.004657 5541 u202ud dudu 0.124570 0.015518 5542 u202ud uddu 0.088417 0.007818 5543 u202uu dddu 0.129055 0.016655 5545 u202ud d02u -0.065092 0.004237 5550 u202uu d20d 0.059939 0.003593 5552 u202ud duud 0.087619 0.007677 5554 u202uu ddud 0.056657 0.003210 5558 u202uu dudd 0.095648 0.009149 5559 u202uu uddd 0.071030 0.005045 5562 u202uu d02d -0.057165 0.003268 5574 u202ud 0ud2 0.061697 0.003806 5575 u202uu 0dd2 -0.050423 0.002543 5937 u2uudd 2ud0 -0.075823 0.005749 5938 u2uudu 2dd0 0.061924 0.003835 5947 u2uudd d20u 0.080231 0.006437 5949 u2uudd dudu 0.146466 0.021452 5950 u2uudd uddu 0.103960 0.010808 5951 u2uudu dddu 0.151625 0.022990 5953 u2uudd d02u -0.076532 0.005857 5958 u2uudu d20d 0.070350 0.004949 5960 u2uudd duud 0.102994 0.010608 5962 u2uudu ddud 0.066430 0.004413 5965 u2uudd uudd 0.052250 0.002730 5966 u2uudu dudd 0.112329 0.012618 5967 u2uudu uddd 0.083340 0.006946 5970 u2uudu d02d -0.067099 0.004502 5982 u2uudd 0ud2 0.072492 0.005255 5983 u2uudu 0dd2 -0.059196 0.003504 11497 u2uuud dddu -0.117394 0.013781 11499 u2uuud d20d -0.054568 0.002978 11500 u2uuud ddud -0.051665 0.002669 11502 u2uuud dudd -0.087050 0.007578 11503 u2uuud uddd -0.064739 0.004191 11504 u2uuuu dddd -0.099894 0.009979 11506 u2uuud d02d 0.052047 0.002709 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.061396 0.003769 1676 u22020 2du0 -0.125698 0.015800 1680 u22020 2ud0 -0.058456 0.003417 1683 u22020 2020 0.050349 0.002535 1685 u22020 ud20 -0.065273 0.004261 1701 u22020 u20d 0.162770 0.026494 1703 u22020 20ud 0.053093 0.002819 1705 u22020 udud 0.387246 0.149960 1706 u22020 02ud -0.055270 0.003055 1707 u22020 uudd 0.086710 0.007519 1708 u22020 u02d -0.154968 0.024015 1713 u22020 ud02 0.062750 0.003938 1714 u22020 0202 0.050533 0.002554 1716 u22020 0du2 0.119993 0.014398 1718 u22020 0ud2 0.055815 0.003115 1719 u22020 0022 -0.055697 0.003102 1829 u2du20 2du0 0.100314 0.010063 1838 u2du20 ud20 0.052046 0.002709 1854 u2du20 u20d -0.130062 0.016916 1858 u2du20 udud -0.309371 0.095710 1860 u2du20 uudd -0.069213 0.004790 1861 u2du20 u02d 0.123820 0.015331 1866 u2du20 ud02 -0.050090 0.002509 1869 u2du20 0du2 -0.095837 0.009185 2113 u2ud20 udud 0.095344 0.009090 2234 u20220 2200 0.060080 0.003610 2237 u20220 2du0 0.123000 0.015129 2241 u20220 2ud0 0.057198 0.003272 2246 u20220 ud20 0.063847 0.004076 2262 u20220 u20d -0.159456 0.025426 2264 u20220 20ud -0.052038 0.002708 2266 u20220 udud -0.379353 0.143908 2267 u20220 02ud 0.054167 0.002934 2268 u20220 uudd -0.084942 0.007215 2269 u20220 u02d 0.151843 0.023056 2274 u20220 ud02 -0.061459 0.003777 2277 u20220 0du2 -0.117520 0.013811 2279 u20220 0ud2 -0.054663 0.002988 2280 u20220 0022 0.054562 0.002977 3009 u220du d2u0 0.108740 0.011824 3011 u220du u2d0 -0.062749 0.003937 3114 u2dudu d2u0 -0.086845 0.007542 3116 u2dudu u2d0 0.050115 0.002512 3394 u202du d2u0 -0.106563 0.011356 3396 u202du u2d0 0.061495 0.003782 4494 u2uu20 2dd0 0.091780 0.008423 4501 u2uu20 d20d 0.104339 0.010887 4502 u2uu20 ddud 0.240218 0.057705 4505 u2uu20 dudd 0.065965 0.004351 4506 u2uu20 uddd 0.201220 0.040489 4508 u2uu20 d02d -0.099331 0.009867 4512 u2uu20 0dd2 -0.087664 0.007685 4967 u220ud d2u0 -0.062610 0.003920 4971 u220uu d2d0 0.051202 0.002622 5120 u2duud d2u0 0.050195 0.002520 5528 u202ud d2u0 0.061410 0.003771 5532 u202uu d2d0 -0.050233 0.002523 5936 u2uudd d2u0 0.072241 0.005219 5940 u2uudu d2d0 -0.059011 0.003482 6979 u22002 udud -0.051718 0.002675 7540 u20202 udud 0.051099 0.002611 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2894.54 0.09 SIGMA1 39034 297.37 0.01 CNTRCT 780 1883.70 0.06 SBDIAG 2 10709.35 0.31 PCG 2 715.09 0.02 SIGMA 24 14340.01 0.42 DIADNS 52 729.11 0.02 TRDNS2O 2 407.18 0.01 MKTG3 2 733.91 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34020.93 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Jan 9 08:35:49 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Thu Jan 9 08:35:49 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe32 Taches=automolcas CurrDir=/home/yannick/calculs/Fe32 WorkDir=/work1/yannick/Fe32/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe32/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe32/molcas/Fe32.returncode --- Start Module: automolcas at Mon Dec 30 04:14:03 CET 2002 Input File: /home/yannick/calculs/Fe32/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link RELAX /work1/yannick/Fe32/molcas/Fe32.Relax Making symbolic link ONEREL /work1/yannick/Fe32/molcas/Fe32.OneRel Making symbolic link COMREL /work1/yannick/Fe32/molcas/Fe32.ComRel Making symbolic link BASINT /work1/yannick/Fe32/molcas/Fe32.BasInt Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link SYMINFO /work1/yannick/Fe32/molcas/Fe32.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe32/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe32/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe32/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe32/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe32/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe32/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe32/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe32/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe32/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe32/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe32/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe32/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Making symbolic link returncode /work1/yannick/Fe32/molcas/Fe32.returncode --- Start Module: seward at Mon Dec 30 04:14:03 CET 2002 Input File: yannick.temp_interpret.12238 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 04:14:04 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0944862994 H23 -2.4500297442 -4.2435686800 0.0944862994 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0944862994 O23 -1.4874033256 -2.5760744676 0.0944862994 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.094486 2.593000 0.000000 0.050000 4 H23 -2.450030 -4.243569 0.094486 -1.296500 -2.245600 0.050000 5 H23 -2.450030 4.243569 0.094486 -1.296500 2.245600 0.050000 6 O1 2.974618 0.000000 0.094486 1.574100 0.000000 0.050000 7 O23 -1.487403 -2.576074 0.094486 -0.787100 -1.363200 0.050000 8 O23 -1.487403 2.576074 0.094486 -0.787100 1.363200 0.050000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.404275 5.486655 0.000000 4 H23 5.404269 5.486649 8.487148 0.000000 5 H23 5.404269 5.486649 8.487148 8.487137 0.000000 6 O1 3.747527 3.865379 1.925442 6.887284 6.887284 0.000000 7 O23 3.747551 3.865402 6.887368 1.925406 6.887248 5.152261 8 O23 3.747551 3.865402 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.403609 9.520292 6.403658 5.687233 10 N12 4.157378 7.928509 6.403609 6.403658 9.520292 5.687233 11 N3 4.157432 7.928538 9.520356 6.403639 6.403639 7.904027 12 N45 7.928509 4.157378 6.543722 9.615095 6.543771 5.844546 13 N45 7.928509 4.157378 6.543722 6.543771 9.615095 5.844546 14 N6 7.928538 4.157432 9.615158 6.543752 6.543752 8.017964 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.903997 5.687322 0.000000 10 N12 5.687322 7.903997 5.847568 0.000000 11 N3 5.687232 5.687232 5.847684 5.847684 0.000000 12 N45 8.017934 5.844633 9.599808 11.240568 11.240628 0.000000 13 N45 5.844633 8.017934 11.240568 9.599808 11.240628 5.847568 14 N6 5.844545 5.844545 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.859819 2.903413 0.000000 4 H23 2.859816 2.903410 4.491206 0.000000 5 H23 2.859816 2.903410 4.491206 4.491200 0.000000 6 O1 1.983106 2.045470 1.018900 3.644594 3.644594 0.000000 7 O23 1.983119 2.045483 3.644639 1.018881 3.644575 2.726459 8 O23 1.983119 2.045483 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.388644 5.037922 3.388670 3.009554 10 N12 2.199990 4.195587 3.388644 3.388670 5.037922 3.009554 11 N3 2.200019 4.195602 5.037956 3.388660 3.388660 4.182631 12 N45 4.195587 2.199990 3.462789 5.088090 3.462815 3.092801 13 N45 4.195587 2.199990 3.462789 3.462815 5.088090 3.092801 14 N6 4.195602 2.200019 5.088123 3.462805 3.462805 4.242924 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.182615 3.009601 0.000000 10 N12 3.009601 4.182615 3.094400 0.000000 11 N3 3.009554 3.009554 3.094461 3.094461 0.000000 12 N45 4.242908 3.092847 5.080000 5.948253 5.948285 0.000000 13 N45 3.092847 4.242908 5.948253 5.080000 5.948285 3.094400 14 N6 3.092800 3.092800 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.67329964 au Total Nuclear Potential Energy 375.67329964 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992860 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.31 0.02 ONEEL_ 11 129.17 0.04 M1INT 336 0.19 0.00 DRV2EL 1 2290.91 0.74 SORT2 1 615.71 0.20 - - - - - - - - - - - - - - - - - - - - - - - - Total 3098.68 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2290.90 k2 3.13 Seward 3098.68 Communication 0.00 Elapsed times: 1 k4 5592.64 k2 3.21 Seward 22928.95 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70845. AO_ShlQ_Proc 70685. AO_ShlQ_Skip 160. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Dec 30 04:52:17 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link RELAX /work1/yannick/Fe32/molcas/Fe32.Relax Making symbolic link EXTRACT /work1/yannick/Fe32/molcas/Fe32.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe32/molcas/Fe32.JobIph Making symbolic link VBWFN /work1/yannick/Fe32/molcas/Fe32.VbWfn Making symbolic link TRAINT /work1/yannick/Fe32/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe32/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe32/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe32/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe32/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe32/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe32/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe32/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe32/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe32/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe32/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe32/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe32/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe32/molcas/Fe32.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe32/molcas/Fe32.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe32/molcas/Fe32.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe32/molcas/Fe32.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe32/molcas/Fe32.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe32/molcas/Fe32.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe32/molcas/Fe32.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe32/molcas/Fe32.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe32/molcas/Fe32.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe32/molcas/Fe32.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe32/molcas/Fe32.GV.off Making symbolic link GV1.off /work1/yannick/Fe32/molcas/Fe32.GV1.off Existing file returncode --- Start Module: rasscf at Mon Dec 30 04:52:21 CET 2002 Input File: yannick.temp_interpret.18386 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 04:52:21 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Dec 30 04:14:10 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 9880 Number of determinants 12592 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 30 7 1 -303.61445882 0.00E+00 2 63 2 0.11E+00 -0.23E-01 0.94 0.00 SX NO 14.38 No convergence in the CI section: MAXJT will be increased to 54 2 52 7 1 -303.61284847 0.16E-02 2 63 2 -0.88E-01 -0.83E-02 0.94 0.31 SX NO 7.76 3 1 7 1 -303.61599991 -0.32E-02 2 63 2 -0.16E-01 0.67E-02 0.93 1.30 QN YES 6.47 4 1 7 1 -303.61628578 -0.29E-03 2 63 2 0.28E-02 -0.52E-02 0.93 1.16 QN YES 6.57 5 3 6 1 -303.61632625 -0.40E-04 2 63 2 0.30E-02 -0.36E-02 0.93 1.69 LS YES 6.84 6 4 6 1 -303.61633581 -0.96E-05 2 63 2 0.31E-02 0.49E-02 0.93 1.14 QN YES 6.70 7 6 6 1 -303.61634292 -0.71E-05 2 63 2 0.54E-03 0.63E-02 0.93 1.38 QN YES 6.60 8 5 5 1 -303.61634419 -0.13E-05 2 63 2 -0.30E-03 0.52E-02 0.93 1.23 QN YES 6.60 9 6 5 1 -303.61634445 -0.26E-06 2 63 2 -0.22E-03 0.26E-02 0.93 1.50 LS YES 6.79 10 6 5 1 -303.61634450 -0.46E-07 2 63 2 -0.19E-03 0.35E-02 0.93 1.23 QN YES 6.52 11 15 5 1 -303.61634456 -0.64E-07 5 37 2 -0.33E-04 0.22E-02 0.93 1.65 LS YES 6.89 12 9 5 1 -303.61634458 -0.15E-07 2 63 2 0.81E-04 -0.26E-02 0.93 1.20 QN YES 6.89 13 18 5 1 -303.61634460 -0.19E-07 2 63 2 0.63E-04 -0.62E-02 0.93 1.91 QN YES 7.15 14 24 5 1 -303.61634462 -0.21E-07 5 37 2 0.18E-04 -0.24E-02 0.93 1.16 QN YES 7.21 15 14 4 1 -303.61634462 -0.50E-08 2 63 2 -0.24E-04 -0.38E-02 0.93 1.65 QN YES 6.73 16 26 4 1 -303.61634463 -0.49E-08 5 100 1 -0.16E-04 -0.72E-03 0.93 1.09 QN YES 7.07 17 6 4 1 -303.61634463 -0.69E-09 5 103 1 -0.45E-05 -0.76E-03 0.93 1.84 QN YES 6.55 18 10 3 1 -303.61634463 -0.41E-09 1 61 2 0.42E-05 -0.29E-03 0.93 1.21 QN YES 6.75 19 6 3 1 -303.61634463 -0.10E-09 5 100 1 0.27E-05 -0.27E-03 0.93 1.45 QN YES 6.39 20 6 3 1 -303.61634463 -0.42E-10 11 47 1 0.66E-06 -0.79E-04 0.93 1.21 QN YES 7.09 Convergence after 20 iterations 21 5 3 1 -303.61634463 -0.12E-10 5 100 1 -0.68E-06 -0.79E-04 0.93 1.21 QN YES 8.22 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.616345 conf/sym 111111 2222 Coeff Weight 366 22u200 2uu0 0.11697 0.01368 372 22u200 u20u 0.11821 0.01397 375 22u200 duuu 0.08154 0.00665 379 22u200 u02u -0.11426 0.01306 384 22u200 0uu2 -0.11511 0.01325 454 22udu0 2uu0 -0.08375 0.00701 460 22udu0 u20u -0.08457 0.00715 463 22udu0 duuu -0.05915 0.00350 467 22udu0 u02u 0.08172 0.00668 472 22udu0 0uu2 0.08239 0.00679 784 22u020 2uu0 -0.12139 0.01474 790 22u020 u20u -0.12268 0.01505 793 22u020 duuu -0.08458 0.00715 797 22u020 u02u 0.11851 0.01404 802 22u020 0uu2 0.11938 0.01425 1317 u2d20u 2uu0 0.08143 0.00663 1321 u2d20u u20u 0.08222 0.00676 1323 u2d20u duuu 0.05745 0.00330 1327 u2d20u u02u -0.07952 0.00632 1332 u2d20u 0uu2 -0.08016 0.00643 1541 u2uddu 2uu0 -0.06814 0.00464 1545 u2uddu u20u -0.06885 0.00474 1551 u2uddu u02u 0.06656 0.00443 1556 u2uddu 0uu2 0.06705 0.00450 1733 u2d02u 2uu0 -0.08446 0.00713 1737 u2d02u u20u -0.08528 0.00727 1739 u2d02u duuu -0.05957 0.00355 1743 u2d02u u02u 0.08243 0.00679 1748 u2d02u 0uu2 0.08309 0.00690 2025 22uuu0 2200 0.12126 0.01470 2035 22uuu0 2020 -0.11714 0.01372 2047 22uuu0 uddu -0.10694 0.01144 2057 22uuu0 duud -0.10667 0.01138 2067 22uuu0 0202 -0.11925 0.01422 2072 22uuu0 0022 0.11526 0.01329 2749 u2u20u 2200 0.11799 0.01392 2756 u2u20u 2020 -0.11405 0.01301 2773 u2u20u uddu -0.10408 0.01083 2783 u2u20u duud -0.10383 0.01078 2793 u2u20u 0202 -0.11611 0.01348 2800 u2u20u 0022 0.11229 0.01261 3113 u2duuu 2200 -0.08437 0.00712 3114 u2duud 2uu0 0.06800 0.00462 3120 u2duuu 2020 0.08155 0.00665 3127 u2duud u20u 0.06872 0.00472 3137 u2duuu uddu 0.07437 0.00553 3139 u2duud u02u -0.06643 0.00441 3147 u2duuu duud 0.07432 0.00552 3157 u2duuu 0202 0.08301 0.00689 3160 u2duud 0uu2 -0.06691 0.00448 3164 u2duuu 0022 -0.08027 0.00644 3374 u2udud 2uu0 -0.07855 0.00617 3387 u2udud u20u -0.07939 0.00630 3390 u2udud duuu -0.05477 0.00300 3399 u2udud u02u 0.07672 0.00589 3420 u2udud 0uu2 0.07729 0.00597 3946 u2uudd 2uu0 0.05563 0.00309 3959 u2uudd u20u 0.05622 0.00316 3971 u2uudd u02u -0.05434 0.00295 3992 u2uudd 0uu2 -0.05474 0.00300 4153 u2u02u 2200 -0.12243 0.01499 4160 u2u02u 2020 0.11827 0.01399 4177 u2u02u uddu 0.10794 0.01165 4187 u2u02u duud 0.10767 0.01159 4197 u2u02u 0202 0.12041 0.01450 4204 u2u02u 0022 -0.11638 0.01354 5233 02u202 2uu0 0.11466 0.01315 5237 02u202 u20u 0.11588 0.01343 5239 02u202 duuu 0.07996 0.00639 5244 02u202 u02u -0.11207 0.01256 5251 02u202 0uu2 -0.11290 0.01275 5541 02udu2 2uu0 -0.08205 0.00673 5545 02udu2 u20u -0.08286 0.00687 5547 02udu2 duuu -0.05797 0.00336 5552 02udu2 u02u 0.08011 0.00642 5559 02udu2 0uu2 0.08076 0.00652 6179 02u022 2uu0 -0.11889 0.01414 6183 02u022 u20u -0.12015 0.01444 6185 02u022 duuu -0.08287 0.00687 6190 02u022 u02u 0.11613 0.01349 6197 02u022 0uu2 0.11699 0.01369 6887 u2uuuu 2dd0 -0.11571 0.01339 6908 u2uuuu d20d -0.11666 0.01361 6920 u2uuuu d02d 0.11276 0.01271 6933 u2uuuu 0dd2 0.11386 0.01296 7663 02uuu2 2200 0.11878 0.01411 7668 02uuu2 2020 -0.11481 0.01318 7678 02uuu2 uddu -0.10481 0.01099 7688 02uuu2 duud -0.10455 0.01093 7700 02uuu2 0202 -0.11688 0.01366 7710 02uuu2 0022 0.11304 0.01278 Natural orbitals and occupation numbers for root 1 sym 1: 1.010566 1.999824 1.000125 0.980904 1.019117 0.989462 sym 2: 1.008461 1.017867 0.982134 0.991540 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 9880 Number of determinants 12592 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.61634463 RASSCF energy -303.61634463 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.621E-04 Max non-diagonal density matrix element -0.793E-04 Maximum BLB matrix element -0.676E-06 (orbital pair 5, 100 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.61634463 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8495 -4.5166 -3.2755 -3.2715 -2.9677 -2.9663 -1.5540 -1.5361 -0.9736 -0.9096 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0006 0.4297 -0.0003 -0.0002 -0.0004 -0.0016 0.0197 0.0027 -0.0319 -0.0029 2 FE1 1s -0.0011 0.7562 -0.0003 -0.0003 -0.0014 -0.0038 0.0414 0.0056 -0.0671 -0.0059 3 FE1 1s -0.0009 0.5148 -0.0022 -0.0003 0.0016 0.0010 0.0291 0.0037 -0.0550 -0.0040 4 FE1 1s 0.0024 0.0312 0.0085 -0.0015 -0.0031 -0.0075 -0.0653 -0.0068 0.0563 -0.0085 5 FE1 1s -0.0063 -0.0197 0.0378 0.0041 0.0012 0.0046 0.0167 0.0115 -0.0816 -0.0029 6 FE1 1s 0.0001 0.0006 0.0044 0.0001 -0.0012 -0.0015 0.0042 0.0017 0.0059 0.0022 7 FE1 2px 0.0000 0.0004 0.0001 -0.0002 -0.0898 0.0648 0.0007 -0.0048 -0.0008 0.0058 8 FE1 2px 0.0001 0.0030 0.0009 -0.0013 -0.5943 0.4284 0.0047 -0.0333 -0.0055 0.0411 9 FE1 2px 0.0001 0.0011 0.0005 -0.0002 -0.3213 0.2326 0.0017 -0.0121 -0.0022 0.0190 10 FE1 2px -0.0004 -0.0016 -0.0003 -0.0042 -0.0050 0.0044 -0.0017 0.0146 0.0042 0.0003 11 FE1 2px -0.0004 0.0024 0.0003 -0.0011 0.0000 -0.0013 0.0015 -0.0025 -0.0034 -0.0124 12 FE1 2pz 0.0000 -0.0004 -0.0009 0.0001 -0.0644 -0.0890 -0.0053 -0.0007 0.0076 0.0006 13 FE1 2pz -0.0002 -0.0028 -0.0057 0.0005 -0.4265 -0.5895 -0.0368 -0.0046 0.0536 0.0046 14 FE1 2pz -0.0001 -0.0009 -0.0034 0.0003 -0.2349 -0.3256 -0.0153 -0.0017 0.0235 0.0018 15 FE1 2pz -0.0010 -0.0079 -0.0132 0.0004 -0.0017 -0.0007 0.0139 0.0001 -0.0080 0.0029 16 FE1 2pz 0.0005 0.0030 -0.0115 -0.0007 0.0021 0.0021 -0.0082 -0.0040 0.0202 0.0006 17 FE1 3d0 0.0024 0.0335 0.0054 -0.0035 0.0041 -0.0204 -0.0050 0.0264 0.0545 -0.1234 18 FE1 3d0 0.0011 0.0185 0.0058 -0.0014 0.0014 -0.0092 -0.0009 0.0110 0.0232 -0.0492 19 FE1 3d0 0.0018 0.0058 -0.0017 -0.0009 -0.0035 -0.0074 0.0004 -0.0004 0.0173 -0.0018 20 FE1 3d1+ -0.0001 -0.0012 -0.0002 0.0001 -0.0001 0.0011 0.0021 -0.0144 -0.0086 0.0473 21 FE1 3d1+ -0.0001 -0.0002 0.0000 0.0009 -0.0006 0.0010 0.0016 -0.0103 -0.0046 0.0192 22 FE1 3d1+ 0.0012 0.0035 -0.0001 0.0007 -0.0001 -0.0019 -0.0014 0.0046 -0.0043 -0.0200 23 FE1 3d2+ 0.0000 -0.0010 -0.0001 0.0002 0.0003 0.0001 -0.0013 0.0087 0.0042 -0.0131 24 FE1 3d2+ -0.0003 -0.0009 0.0000 0.0001 0.0002 0.0000 -0.0005 0.0062 0.0017 -0.0020 25 FE1 3d2+ 0.0012 -0.0011 -0.0010 -0.0029 -0.0004 0.0012 -0.0019 0.0029 0.0048 -0.0242 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0012 -0.0024 -0.0005 -0.0001 -0.0002 0.0001 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 -0.0022 -0.0001 0.0007 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0009 -0.0001 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0007 -0.0001 0.0003 0.0000 30 FE2 1s 0.4365 0.0004 0.0018 0.0000 -0.0004 -0.0006 0.0204 0.0028 -0.0510 -0.0067 31 FE2 1s 0.7796 0.0006 0.0029 0.0002 -0.0002 -0.0003 0.0440 0.0060 -0.1116 -0.0141 32 FE2 1s 0.5037 0.0012 0.0048 -0.0002 -0.0024 -0.0038 0.0321 0.0046 -0.0910 -0.0146 33 FE2 1s 0.0069 -0.0040 -0.0094 0.0007 0.0066 0.0112 -0.1038 -0.0149 0.2101 0.0289 34 FE2 1s 0.0021 0.0111 -0.0410 -0.0032 -0.0010 -0.0042 0.0014 -0.0095 0.0152 -0.0008 35 FE2 1s 0.0007 -0.0001 -0.0040 -0.0004 0.0005 0.0008 -0.0018 -0.0012 0.0090 0.0003 36 FE2 2px 0.0000 -0.0001 0.0017 -0.1127 0.0001 -0.0002 0.0006 -0.0043 -0.0003 0.0065 37 FE2 2px 0.0000 -0.0008 0.0113 -0.7496 0.0008 -0.0012 0.0041 -0.0306 -0.0025 0.0469 38 FE2 2px 0.0000 -0.0004 0.0058 -0.3819 0.0005 -0.0007 0.0012 -0.0072 -0.0008 0.0100 39 FE2 2px 0.0000 0.0019 0.0009 0.0043 -0.0002 -0.0010 -0.0054 0.0322 0.0013 -0.0702 40 FE2 2px 0.0002 -0.0007 -0.0006 0.0018 -0.0001 0.0005 0.0006 -0.0009 0.0014 0.0131 41 FE2 2pz -0.0003 -0.0002 0.1125 0.0017 -0.0007 -0.0011 0.0048 0.0006 -0.0066 0.0001 42 FE2 2pz -0.0019 -0.0011 0.7481 0.0115 -0.0049 -0.0076 0.0339 0.0042 -0.0472 0.0007 43 FE2 2pz -0.0019 -0.0004 0.3842 0.0058 -0.0023 -0.0040 0.0103 0.0015 -0.0062 0.0022 44 FE2 2pz -0.0011 -0.0039 -0.0174 0.0000 0.0055 0.0090 -0.0426 -0.0073 0.0264 -0.0069 45 FE2 2pz 0.0004 0.0019 -0.0117 -0.0010 -0.0007 -0.0011 -0.0011 -0.0026 -0.0259 -0.0104 46 FE2 3d0 0.0008 0.0026 -0.0004 -0.0001 0.0002 -0.0012 -0.0021 0.0012 0.0247 -0.0030 47 FE2 3d0 0.0009 0.0006 -0.0024 -0.0003 0.0027 0.0034 -0.0039 -0.0001 0.0206 -0.0002 48 FE2 3d0 -0.0067 -0.0011 -0.0031 0.0036 0.0016 0.0021 0.0024 0.0025 -0.0221 -0.0019 49 FE2 3d1+ 0.0000 0.0003 0.0000 0.0028 -0.0001 -0.0001 -0.0026 0.0203 0.0057 -0.0916 50 FE2 3d1+ 0.0002 0.0003 -0.0002 0.0020 -0.0004 0.0001 -0.0021 0.0167 0.0034 -0.0546 51 FE2 3d1+ 0.0007 0.0015 -0.0002 0.0029 0.0003 -0.0010 -0.0019 0.0037 0.0003 -0.0459 52 FE2 3d2+ 0.0001 0.0009 0.0002 0.0006 0.0002 -0.0006 -0.0015 0.0133 0.0006 -0.0412 53 FE2 3d2+ 0.0001 0.0006 -0.0001 0.0004 -0.0001 -0.0003 -0.0012 0.0102 -0.0002 -0.0237 54 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0014 -0.0005 0.0007 -0.0007 0.0059 0.0061 -0.0235 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0001 0.0001 0.0006 0.0001 -0.0001 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0012 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0004 0.0000 59 H1 1s 0.0004 0.0027 0.0002 0.0000 0.0004 -0.0014 -0.0740 0.0860 -0.1393 0.1650 60 H1 1s 0.0000 0.0012 0.0015 0.0009 0.0004 -0.0017 -0.0014 0.0108 -0.0552 0.0711 61 H23 1s 0.0003 0.0001 -0.0002 -0.0004 0.0000 0.0003 -0.1106 -0.1099 -0.2219 -0.2063 62 H23 1s 0.0006 -0.0024 0.0025 -0.0011 -0.0009 -0.0002 -0.0022 -0.0102 -0.0800 -0.0845 63 O1 1s -0.0002 0.0014 -0.0010 0.0017 0.0014 -0.0060 0.2962 -0.3220 -0.0105 0.0507 64 O1 1s 0.0000 -0.0042 0.0040 -0.0043 -0.0027 0.0059 -0.3470 0.3835 0.0201 -0.0814 65 O1 2px 0.0001 0.0047 -0.0012 0.0018 0.0015 -0.0071 -0.0155 0.0308 -0.2984 0.3578 66 O1 2px -0.0007 0.0055 -0.0027 0.0007 0.0005 -0.0056 -0.0046 0.0089 -0.2413 0.2973 67 O1 2px 0.0000 0.0028 -0.0005 -0.0008 0.0010 0.0000 -0.0227 0.0121 -0.0202 0.0532 68 O1 2pz -0.0007 -0.0042 -0.0020 0.0027 -0.0018 0.0060 0.0021 -0.0060 -0.0110 0.0517 69 O1 2pz -0.0002 -0.0038 -0.0025 0.0037 -0.0017 0.0048 0.0012 -0.0065 -0.0042 0.0367 70 O1 2pz 0.0023 0.0010 -0.0043 0.0021 -0.0010 -0.0023 -0.0001 -0.0005 0.0384 0.0178 71 O1 3d0 0.0000 -0.0001 -0.0002 -0.0004 -0.0006 0.0000 0.0034 -0.0039 0.0065 -0.0086 72 O1 3d1+ 0.0003 -0.0004 0.0010 -0.0012 0.0005 -0.0015 -0.0004 0.0004 0.0021 -0.0016 73 O1 3d2+ 0.0002 0.0004 0.0007 -0.0004 0.0001 0.0009 -0.0118 0.0128 -0.0080 0.0102 74 O23 1s -0.0005 -0.0028 -0.0028 -0.0016 -0.0069 -0.0021 0.4469 0.4234 -0.0022 -0.0533 75 O23 1s 0.0009 -0.0016 0.0082 0.0050 0.0056 -0.0002 -0.5223 -0.5038 0.0161 0.0971 76 O23 2px 0.0004 0.0016 0.0020 0.0004 0.0023 0.0012 0.0088 0.0223 0.2432 0.1200 77 O23 2px 0.0009 -0.0004 0.0033 -0.0015 0.0004 0.0019 0.0024 0.0052 0.1951 0.1091 78 O23 2px 0.0017 -0.0048 0.0003 -0.0034 0.0000 0.0002 0.0142 0.0115 0.0217 0.0103 79 O23 2py 0.0005 0.0032 0.0035 0.0023 0.0058 0.0006 0.0181 0.0269 0.4064 0.4367 80 O23 2py 0.0019 -0.0001 0.0057 0.0015 0.0040 0.0002 0.0059 0.0067 0.3279 0.3632 81 O23 2py -0.0004 -0.0042 0.0023 0.0000 -0.0011 -0.0012 0.0336 0.0157 0.0160 0.0693 82 O23 2pz -0.0001 0.0122 -0.0013 -0.0033 0.0056 -0.0049 0.0042 0.0105 -0.0624 -0.0632 83 O23 2pz 0.0001 0.0087 -0.0027 -0.0050 0.0046 -0.0046 0.0033 0.0113 -0.0425 -0.0475 84 O23 2pz 0.0072 0.0099 -0.0100 -0.0060 -0.0030 -0.0074 -0.0001 -0.0054 0.0625 -0.0002 85 O23 3d2- 0.0003 0.0005 0.0011 0.0000 0.0008 0.0011 -0.0157 -0.0142 -0.0103 -0.0124 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0014 0.0020 0.0004 0.0007 0.0005 -0.0031 -0.0020 87 O23 3d0 0.0001 0.0000 -0.0005 0.0004 -0.0001 -0.0008 0.0051 0.0048 0.0104 0.0113 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 0.0005 0.0007 0.0001 0.0001 -0.0020 -0.0007 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0013 0.0001 0.0090 0.0089 0.0067 0.0046 90 N12 1s 0.0001 0.0022 0.0001 -0.0001 -0.0018 -0.0010 -0.0017 0.0000 0.0047 -0.0005 91 N12 2px -0.0001 -0.0021 -0.0003 0.0002 0.0012 0.0018 0.0025 -0.0006 -0.0096 0.0027 92 N12 2px -0.0003 -0.0030 -0.0012 0.0007 0.0021 0.0009 0.0037 -0.0087 -0.0031 0.0176 93 N12 2py -0.0002 -0.0034 -0.0004 0.0003 0.0022 0.0030 0.0045 -0.0020 -0.0170 0.0044 94 N12 2py 0.0008 -0.0031 -0.0025 -0.0007 0.0014 0.0018 0.0028 0.0004 -0.0034 -0.0024 95 N12 2pz -0.0001 -0.0019 -0.0003 0.0002 0.0018 0.0017 0.0041 -0.0009 -0.0140 0.0012 96 N12 2pz -0.0003 -0.0048 0.0006 0.0000 0.0033 0.0048 0.0021 -0.0022 -0.0136 0.0085 97 N3 1s -0.0001 -0.0003 -0.0001 0.0002 0.0005 -0.0005 -0.0010 -0.0007 0.0042 0.0024 98 N3 2px -0.0001 -0.0021 -0.0002 0.0002 0.0003 -0.0004 -0.0018 -0.0016 0.0111 0.0048 99 N3 2px -0.0003 -0.0048 0.0006 0.0000 0.0004 0.0031 -0.0003 -0.0027 0.0031 0.0074 100 N3 2pz 0.0003 0.0052 0.0006 -0.0005 -0.0002 -0.0013 0.0032 0.0040 -0.0206 -0.0128 101 N3 2pz 0.0005 0.0044 0.0011 -0.0002 -0.0005 0.0007 0.0034 0.0054 -0.0239 -0.0174 102 N45 1s 0.0015 0.0000 -0.0019 -0.0012 0.0001 0.0002 -0.0021 -0.0007 0.0231 0.0154 103 N45 2px 0.0001 -0.0001 0.0012 0.0006 -0.0001 0.0000 0.0032 0.0014 -0.0547 -0.0381 104 N45 2px -0.0023 0.0001 0.0027 0.0019 0.0007 -0.0003 0.0042 -0.0058 -0.0455 -0.0381 105 N45 2py 0.0001 -0.0004 0.0021 0.0013 -0.0001 0.0001 0.0057 0.0012 -0.0941 -0.0647 106 N45 2py -0.0035 -0.0002 0.0039 0.0026 0.0000 0.0007 0.0054 0.0047 -0.0711 -0.0568 107 N45 2pz 0.0000 0.0001 -0.0016 -0.0012 0.0000 0.0000 -0.0052 -0.0012 0.0771 0.0524 108 N45 2pz -0.0011 0.0013 -0.0027 0.0002 0.0000 -0.0007 0.0053 0.0002 0.0721 0.0627 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0001 0.0000 -0.0011 0.0004 0.0123 -0.0060 110 N6 2px 0.0000 0.0008 -0.0012 0.0014 0.0001 -0.0003 -0.0034 0.0009 0.0580 -0.0286 111 N6 2px 0.0017 0.0007 -0.0018 0.0014 -0.0001 -0.0006 -0.0031 -0.0012 0.0466 -0.0332 112 N6 2pz 0.0000 0.0004 -0.0008 0.0010 0.0000 -0.0002 -0.0027 0.0004 0.0410 -0.0194 113 N6 2pz -0.0001 0.0014 -0.0013 0.0021 0.0001 -0.0008 0.0010 0.0016 0.0383 -0.0241 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8961 -0.8315 -0.8115 -0.7864 -0.7675 -0.7403 -0.7170 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0106 1.9998 1.0001 1 FE1 1s -0.0318 -0.0043 -0.0436 0.0040 -0.0043 0.0063 0.0070 0.0009 0.0279 -0.0024 2 FE1 1s -0.0698 -0.0082 -0.0828 0.0069 -0.0079 0.0096 0.0117 0.0021 0.0505 -0.0042 3 FE1 1s -0.0462 -0.0115 -0.1145 0.0150 -0.0141 0.0198 0.0255 0.0019 0.0482 -0.0115 4 FE1 1s -0.0053 0.0217 0.0722 -0.0098 0.0223 0.1941 -0.0158 0.0024 -0.1001 0.0381 5 FE1 1s 0.0514 -0.1649 -0.0842 0.0050 -0.0289 -0.5125 0.0211 -0.0495 0.0835 0.0202 6 FE1 1s -0.0678 -0.0103 0.0053 -0.0011 -0.0088 0.0464 0.0546 -0.0068 -0.0129 0.0059 7 FE1 2px -0.0001 0.0018 -0.0006 0.0095 0.0025 0.0007 -0.0052 -0.0006 -0.0046 0.0003 8 FE1 2px -0.0007 0.0130 -0.0044 0.0675 0.0180 0.0051 -0.0367 -0.0044 -0.0320 0.0023 9 FE1 2px -0.0013 0.0104 -0.0076 0.0329 0.0112 0.0117 -0.0412 0.0044 -0.0088 0.0011 10 FE1 2px 0.0061 -0.0398 0.0002 -0.0795 0.0281 0.0118 0.0083 -0.0079 0.0325 -0.0074 11 FE1 2px 0.0072 0.0414 0.0410 -0.0651 -0.0742 -0.0749 0.1893 -0.0184 -0.0403 -0.0019 12 FE1 2pz 0.0029 0.0000 -0.0039 0.0015 -0.0004 0.0084 0.0027 0.0003 0.0019 -0.0002 13 FE1 2pz 0.0205 0.0002 -0.0273 0.0109 -0.0027 0.0599 0.0191 0.0018 0.0125 -0.0010 14 FE1 2pz -0.0033 -0.0019 -0.0365 0.0106 -0.0036 0.0689 0.0236 -0.0002 0.0056 0.0018 15 FE1 2pz 0.1415 0.0029 0.0539 -0.0237 0.0020 -0.3333 -0.0765 0.0017 0.0546 -0.0441 16 FE1 2pz 0.0990 0.0466 0.1112 -0.0161 0.0359 -0.0931 -0.1299 0.0185 0.0048 -0.0180 17 FE1 3d0 -0.0218 -0.0281 -0.0970 -0.1901 0.1283 0.0224 -0.1628 0.0063 -0.7554 0.0638 18 FE1 3d0 -0.0188 -0.0127 -0.0339 -0.0767 0.0508 0.0188 -0.0594 -0.0029 -0.3078 0.0356 19 FE1 3d0 -0.1521 0.0340 0.0506 0.0015 0.0420 0.2236 -0.0530 0.0163 -0.0657 0.0146 20 FE1 3d1+ 0.0027 0.0084 0.0137 0.0399 -0.0213 -0.0225 0.0525 0.2111 0.0257 0.0002 21 FE1 3d1+ 0.0012 0.0049 0.0133 0.0170 -0.0190 -0.0243 0.0608 0.0658 -0.0005 0.0010 22 FE1 3d1+ -0.0054 0.0595 0.0095 -0.0289 -0.1283 -0.0701 0.2218 -0.0366 -0.0668 0.0050 23 FE1 3d2+ -0.0004 0.0049 -0.0105 -0.0310 0.0500 0.0093 -0.0204 -0.5918 0.0159 -0.0023 24 FE1 3d2+ 0.0005 0.0019 -0.0090 -0.0124 0.0453 0.0115 -0.0321 -0.1806 0.0145 -0.0010 25 FE1 3d2+ -0.0134 0.0874 -0.0360 -0.0176 -0.0337 0.0288 -0.0329 0.0432 0.0190 0.0014 26 FE1 4f0 0.0007 0.0001 0.0009 0.0001 -0.0004 0.0011 0.0013 -0.0002 0.0005 0.0004 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0002 -0.0001 0.0003 0.0000 0.0003 0.0004 0.0000 28 FE1 4f2+ 0.0001 -0.0002 0.0005 0.0012 -0.0015 -0.0002 -0.0014 -0.0004 -0.0005 0.0000 29 FE1 4f3+ 0.0007 0.0001 0.0005 0.0001 0.0000 0.0016 0.0005 -0.0001 -0.0002 0.0002 30 FE2 1s 0.0518 0.0024 0.0038 -0.0005 0.0016 0.0141 0.0027 0.0000 -0.0001 0.0013 31 FE2 1s 0.1089 0.0047 0.0147 -0.0013 0.0041 0.0292 0.0050 0.0000 0.0005 0.0019 32 FE2 1s 0.1122 0.0075 -0.0137 -0.0003 0.0010 0.0379 0.0092 -0.0003 -0.0081 0.0071 33 FE2 1s -0.1042 -0.0470 -0.1399 0.0043 -0.0308 -0.2699 -0.0226 -0.0018 0.0481 -0.0482 34 FE2 1s -0.0225 0.1775 0.1409 -0.0084 0.0454 0.5054 -0.0440 0.0511 -0.0703 -0.0207 35 FE2 1s 0.0389 0.0110 0.0256 -0.0043 0.0054 -0.0576 -0.0504 0.0054 0.0118 -0.0043 36 FE2 2px -0.0001 0.0093 -0.0016 -0.0081 0.0004 0.0007 -0.0004 -0.0006 0.0013 0.0000 37 FE2 2px -0.0005 0.0670 -0.0118 -0.0582 0.0032 0.0051 -0.0026 -0.0043 0.0093 -0.0001 38 FE2 2px -0.0011 0.0471 -0.0050 -0.0169 -0.0074 0.0039 -0.0076 0.0065 0.0034 0.0003 39 FE2 2px 0.0000 -0.0835 0.0221 0.1125 -0.0471 -0.0343 0.0499 -0.0119 -0.0367 0.0044 40 FE2 2px 0.0064 -0.2364 0.0138 0.0391 0.0981 0.0063 -0.0156 -0.0316 0.0128 -0.0075 41 FE2 2pz -0.0081 0.0005 0.0084 -0.0002 0.0008 0.0042 0.0007 0.0001 0.0022 -0.0006 42 FE2 2pz -0.0583 0.0033 0.0607 -0.0017 0.0057 0.0301 0.0049 0.0008 0.0153 -0.0043 43 FE2 2pz -0.0542 0.0008 0.0387 -0.0017 0.0041 0.0260 0.0050 -0.0015 0.0008 0.0057 44 FE2 2pz 0.2829 0.0035 -0.1764 -0.0024 -0.0199 -0.2483 -0.0380 0.0081 0.0271 -0.0473 45 FE2 2pz 0.1563 0.0312 -0.0429 -0.0023 -0.0089 0.0101 -0.0357 0.0100 0.0011 -0.0068 46 FE2 3d0 0.0181 0.0026 0.0231 -0.0058 0.0096 0.0480 0.0051 0.1931 -0.0406 -0.8258 47 FE2 3d0 0.0120 0.0040 0.0189 -0.0039 0.0039 0.0099 -0.0045 0.0474 -0.0170 -0.1982 48 FE2 3d0 0.1484 -0.0324 0.0268 -0.0131 0.0312 -0.1658 0.0033 -0.0186 -0.0122 -0.0013 49 FE2 3d1+ -0.0062 0.0761 0.0059 0.0507 -0.0546 -0.0027 -0.0107 -0.2663 -0.0066 0.1329 50 FE2 3d1+ -0.0057 0.0864 0.0021 0.0227 -0.0501 -0.0012 -0.0095 -0.0508 -0.0061 0.0321 51 FE2 3d1+ -0.0040 0.1997 -0.0139 -0.0151 -0.1347 -0.0342 0.0632 0.0305 -0.0302 0.0017 52 FE2 3d2+ -0.0037 0.0685 0.0031 0.0695 0.0212 -0.0160 0.0308 -0.5561 -0.0169 -0.3490 53 FE2 3d2+ -0.0019 0.0697 -0.0010 0.0372 0.0071 -0.0125 0.0238 -0.1199 -0.0119 -0.0778 54 FE2 3d2+ -0.0161 0.0457 0.0109 0.0647 0.0411 0.0320 -0.0987 0.0506 0.0117 0.0142 55 FE2 4f0 0.0001 0.0009 0.0013 -0.0003 0.0001 0.0015 -0.0001 -0.0001 -0.0014 0.0010 56 FE2 4f1+ -0.0003 -0.0012 0.0002 -0.0005 0.0004 0.0002 0.0000 0.0003 0.0005 -0.0001 57 FE2 4f2+ -0.0006 -0.0006 0.0005 0.0016 0.0018 -0.0003 0.0011 0.0009 -0.0001 0.0005 58 FE2 4f3+ 0.0000 -0.0001 -0.0014 0.0001 -0.0002 -0.0013 -0.0002 0.0000 0.0004 -0.0002 59 H1 1s -0.0286 0.0131 0.0046 -0.0017 -0.0323 -0.0042 -0.0304 -0.0199 -0.0503 -0.0079 60 H1 1s -0.0246 -0.0704 0.0508 -0.0158 -0.0134 -0.0289 0.0520 -0.0424 -0.0394 -0.0055 61 H23 1s -0.0683 -0.0169 0.0226 -0.0310 0.0522 -0.0154 0.0037 0.0266 -0.0013 -0.0157 62 H23 1s -0.0656 0.0720 0.0554 -0.0091 0.0365 -0.0052 -0.0877 0.0443 0.0118 0.0011 63 O1 1s -0.0174 -0.0132 0.0159 0.0059 -0.0244 -0.0186 -0.0053 -0.0468 -0.0366 -0.0070 64 O1 1s 0.0270 -0.0350 -0.0046 -0.0149 0.0616 0.0025 0.0867 0.0751 0.0636 0.0146 65 O1 2px -0.0668 0.0191 0.0189 0.0023 -0.0702 -0.0182 -0.0528 -0.0527 -0.1006 -0.0178 66 O1 2px -0.0474 0.0493 -0.0083 0.0038 -0.0570 0.0049 -0.0723 -0.0587 -0.0947 -0.0200 67 O1 2px 0.0039 0.1006 -0.0511 0.0128 -0.0027 0.0311 -0.1000 0.0020 -0.0167 0.0008 68 O1 2pz 0.1331 -0.0015 0.1398 -0.4272 0.1059 0.2756 0.0059 -0.0235 0.0860 0.0170 69 O1 2pz 0.1094 0.0211 0.1098 -0.3570 0.0652 0.2155 0.0167 -0.0136 0.0646 0.0143 70 O1 2pz -0.1567 -0.0969 0.0478 0.0094 0.1344 0.3570 -0.0965 0.0158 0.0079 0.0092 71 O1 3d0 0.0002 -0.0014 -0.0004 0.0032 0.0018 -0.0021 0.0026 0.0007 0.0035 0.0001 72 O1 3d1+ -0.0023 -0.0035 -0.0016 0.0012 0.0025 0.0017 -0.0017 0.0010 0.0005 0.0003 73 O1 3d2+ -0.0010 0.0003 -0.0004 -0.0004 -0.0010 -0.0002 -0.0013 -0.0019 -0.0043 -0.0004 74 O23 1s -0.0406 0.0113 0.0222 -0.0205 0.0325 -0.0272 -0.0257 0.0498 0.0241 -0.0051 75 O23 1s 0.0490 0.0407 -0.0235 0.0504 -0.0751 0.0576 -0.0371 -0.0834 0.0138 0.0103 76 O23 2px 0.0806 -0.1755 0.0167 -0.0563 -0.6519 0.1171 -0.2764 -0.0949 -0.0169 -0.0241 77 O23 2px 0.0562 -0.1139 0.0254 -0.0431 -0.5423 0.0976 -0.2552 -0.0942 0.0003 -0.0191 78 O23 2px -0.0282 0.2045 -0.0259 0.0317 -0.1087 0.0793 -0.2725 0.0610 0.0560 0.0125 79 O23 2py 0.1397 0.1323 -0.0770 0.1063 0.2513 -0.0232 0.1657 -0.0207 -0.0353 0.0481 80 O23 2py 0.1038 0.1331 -0.0364 0.0891 0.2032 -0.0449 0.1181 -0.0311 -0.0064 0.0507 81 O23 2py 0.0047 0.0034 0.0332 -0.0002 0.0263 -0.0344 0.0770 -0.0383 0.0136 0.0038 82 O23 2pz 0.2420 0.0682 0.4188 0.4174 -0.0319 0.3827 0.1149 0.0014 -0.2169 0.0875 83 O23 2pz 0.2046 0.0284 0.3283 0.3495 -0.0080 0.3147 0.0727 -0.0053 -0.1787 0.0775 84 O23 2pz -0.3346 0.2366 0.0891 0.0102 -0.1082 0.5868 0.2311 0.0210 -0.1389 0.0208 85 O23 3d2- -0.0024 -0.0006 -0.0003 -0.0018 0.0038 -0.0001 0.0013 0.0027 -0.0027 -0.0005 86 O23 3d1- 0.0039 -0.0038 0.0028 0.0007 0.0011 -0.0006 -0.0040 0.0004 0.0023 -0.0009 87 O23 3d0 0.0007 0.0014 -0.0030 -0.0009 -0.0034 -0.0021 -0.0014 -0.0009 0.0042 0.0001 88 O23 3d1+ 0.0026 0.0007 0.0013 0.0008 0.0037 -0.0008 0.0019 0.0016 0.0007 -0.0003 89 O23 3d2+ 0.0013 0.0000 0.0001 0.0011 0.0003 -0.0003 0.0014 0.0002 0.0018 0.0007 90 N12 1s 0.0192 0.0017 0.0787 -0.0288 -0.0171 -0.1001 0.0313 -0.0042 -0.0139 -0.0021 91 N12 2px -0.0471 -0.0010 -0.1858 0.0664 0.0435 0.2414 -0.0770 0.0120 0.0409 0.0047 92 N12 2px -0.0585 -0.0089 -0.1780 0.1096 0.1004 0.2866 -0.1996 0.0389 0.0459 0.0037 93 N12 2py -0.0821 -0.0014 -0.3224 0.1272 0.0735 0.4205 -0.1416 0.0291 0.0676 0.0085 94 N12 2py -0.1022 0.0268 -0.2901 0.1050 0.0747 0.4249 -0.1513 0.0516 0.0473 0.0083 95 N12 2pz -0.0689 -0.0007 -0.2650 0.0987 0.0664 0.3378 -0.1200 0.0204 0.0377 0.0083 96 N12 2pz -0.0636 -0.0195 -0.3191 0.1172 0.0655 0.4258 -0.1021 0.0374 0.0686 0.0113 97 N3 1s 0.0082 0.0059 0.0233 0.0109 0.0309 -0.0164 -0.0872 0.0061 0.0183 -0.0021 98 N3 2px 0.0230 0.0169 0.0622 0.0265 0.0834 -0.0452 -0.2361 0.0164 0.0393 -0.0045 99 N3 2px 0.0281 0.0166 0.0158 0.0452 0.0879 -0.0202 -0.2534 0.0387 0.0632 -0.0042 100 N3 2pz -0.0436 -0.0347 -0.1150 -0.0613 -0.1656 0.0805 0.4665 -0.0425 -0.0976 0.0105 101 N3 2pz -0.0448 -0.0262 -0.1467 -0.0660 -0.2103 0.1037 0.5853 -0.0732 -0.1126 0.0132 102 N45 1s -0.0826 -0.0716 0.0558 0.0041 0.0290 0.0243 0.0087 -0.0089 -0.0018 0.0021 103 N45 2px 0.2047 0.1776 -0.1361 -0.0049 -0.0688 -0.0645 -0.0212 0.0241 0.0023 -0.0046 104 N45 2px 0.1797 0.3075 -0.1259 -0.0594 -0.1262 -0.0801 -0.0038 0.0417 -0.0043 -0.0001 105 N45 2py 0.3533 0.3199 -0.2374 -0.0246 -0.1248 -0.1088 -0.0419 0.0472 0.0080 -0.0040 106 N45 2py 0.2914 0.2702 -0.1741 0.0018 -0.0814 -0.1132 -0.0563 0.0541 0.0029 -0.0014 107 N45 2pz -0.2852 -0.2651 0.1872 0.0191 0.0975 0.0832 0.0314 -0.0391 -0.0038 0.0103 108 N45 2pz -0.3197 -0.2870 0.2711 0.0153 0.1605 0.1457 0.0447 -0.0552 -0.0237 0.0019 109 N6 1s -0.0455 0.0751 0.0212 -0.0079 -0.0205 0.0132 -0.0036 0.0082 -0.0034 0.0026 110 N6 2px -0.2246 0.3786 0.1023 -0.0408 -0.1004 0.0694 -0.0201 0.0495 -0.0150 0.0132 111 N6 2px -0.2001 0.4339 0.0730 -0.0400 -0.1161 0.0832 -0.0295 0.0751 -0.0130 0.0183 112 N6 2pz -0.1565 0.2717 0.0674 -0.0303 -0.0689 0.0451 -0.0141 0.0345 -0.0088 0.0113 113 N6 2pz -0.1719 0.2986 0.1006 -0.0356 -0.0875 0.0626 0.0058 0.0463 -0.0262 0.0115 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2009 -0.1739 -0.1632 -0.1415 -0.1310 -0.1049 -0.0902 Occ. No. 0.9809 1.0191 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 -0.0017 -0.0002 0.0058 0.0171 -0.0009 0.0002 0.0001 -0.0024 -0.0228 2 FE1 1s -0.0021 -0.0037 0.0003 0.0166 0.0364 -0.0011 0.0042 0.0001 -0.0068 -0.0507 3 FE1 1s 0.0023 -0.0038 -0.0033 -0.0028 0.0407 -0.0061 -0.0133 0.0014 0.0018 -0.0474 4 FE1 1s -0.0135 0.0139 0.0101 -0.0256 -0.3687 0.0538 0.1027 -0.0684 -0.0698 0.6676 5 FE1 1s 0.0399 -0.0163 0.0061 -1.8873 1.9453 -0.4000 0.3701 0.2772 3.2079 -0.5067 6 FE1 1s 0.0041 0.0026 -0.0033 -0.0842 -0.6008 0.0299 -0.9348 -0.1099 3.3105 -2.2287 7 FE1 2px 0.0013 0.0006 -0.0012 0.0001 0.0000 0.0017 -0.0002 -0.0020 -0.0004 0.0007 8 FE1 2px 0.0095 0.0048 -0.0088 0.0006 0.0002 0.0124 -0.0011 -0.0143 -0.0029 0.0049 9 FE1 2px -0.0016 -0.0021 0.0016 0.0011 -0.0039 -0.0105 -0.0020 0.0009 -0.0030 0.0077 10 FE1 2px -0.0020 -0.0282 0.0393 -0.0068 0.0421 0.2800 0.0013 -0.0866 0.0039 -0.0832 11 FE1 2px 0.0156 0.0199 -0.0324 -0.0416 0.0118 0.2045 -0.3125 2.2019 -0.0128 -0.0791 12 FE1 2pz -0.0003 -0.0004 0.0002 -0.0011 0.0005 -0.0002 0.0032 0.0003 0.0027 0.0003 13 FE1 2pz -0.0020 -0.0026 0.0013 -0.0082 0.0036 -0.0015 0.0232 0.0021 0.0197 0.0018 14 FE1 2pz -0.0006 -0.0002 0.0009 -0.0099 -0.0167 0.0022 -0.0109 -0.0023 -0.0001 0.0252 15 FE1 2pz 0.0204 -0.0029 -0.0151 0.0337 0.1949 -0.0340 0.1930 0.0680 0.1237 -0.3409 16 FE1 2pz -0.0082 -0.0015 0.0028 0.6211 -0.7671 0.1718 -1.1916 -0.2251 -2.4380 1.4614 17 FE1 3d0 -0.0526 -0.0248 0.0358 0.0002 0.0210 -0.0042 0.0238 0.0034 0.0169 -0.0296 18 FE1 3d0 -0.0195 -0.0046 0.0134 0.0140 0.0033 -0.0044 0.0111 0.0015 -0.0093 -0.0155 19 FE1 3d0 -0.0241 -0.0030 0.0157 0.1209 -0.1481 0.0622 0.0621 -0.0278 0.0295 0.0702 20 FE1 3d1+ -0.5856 -0.5850 0.2108 -0.0004 -0.0027 -0.0093 -0.0072 -0.0192 -0.0066 0.0053 21 FE1 3d1+ -0.1871 -0.1897 0.0609 -0.0002 -0.0022 -0.0178 -0.0059 0.0043 -0.0038 0.0031 22 FE1 3d1+ 0.0271 0.0630 -0.0886 0.0062 -0.0291 -0.0522 0.1010 -0.3664 0.0345 0.0928 23 FE1 3d2+ -0.1998 -0.1984 -0.5925 -0.0005 0.0026 0.0159 0.0058 -0.0011 0.0048 -0.0022 24 FE1 3d2+ -0.0621 -0.0671 -0.1744 -0.0013 0.0061 0.0061 -0.0001 -0.0104 0.0010 -0.0128 25 FE1 3d2+ -0.0397 -0.0006 0.0020 0.0047 -0.0482 0.0879 0.0131 0.2013 0.0149 0.1641 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0001 0.0002 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 30 FE2 1s -0.0004 0.0004 0.0000 0.0182 0.0152 0.0001 -0.0121 0.0011 -0.0190 -0.0356 31 FE2 1s -0.0004 0.0004 -0.0002 0.0450 0.0341 -0.0004 -0.0236 0.0028 -0.0433 -0.0839 32 FE2 1s -0.0027 0.0023 0.0006 0.0256 0.0343 0.0023 -0.0418 0.0010 -0.0431 -0.0694 33 FE2 1s 0.0226 -0.0125 -0.0101 -0.2804 -0.1829 0.0063 0.1525 -0.0237 0.3322 0.5066 34 FE2 1s -0.0438 0.0128 -0.0017 1.5899 -1.5399 0.4079 -1.1851 -0.3124 -2.4812 2.7228 35 FE2 1s -0.0033 -0.0002 0.0009 -0.4772 -0.2294 0.0204 1.2263 0.1125 -3.8347 0.6313 36 FE2 2px 0.0014 -0.0007 0.0012 -0.0002 0.0006 0.0038 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0103 -0.0050 0.0090 -0.0011 0.0040 0.0281 -0.0014 0.0000 0.0024 -0.0005 38 FE2 2px -0.0041 0.0047 -0.0039 -0.0018 0.0015 -0.0032 -0.0046 0.0120 0.0008 0.0001 39 FE2 2px -0.0082 0.0231 -0.0430 0.0365 -0.0257 0.1084 0.0916 -0.2330 -0.0175 -0.0287 40 FE2 2px 0.0243 -0.0277 0.0428 -0.0521 -0.0172 -1.7397 0.0051 -1.2714 -0.0057 0.0611 41 FE2 2pz 0.0002 -0.0001 -0.0002 -0.0021 0.0022 -0.0002 -0.0011 -0.0003 0.0007 -0.0005 42 FE2 2pz 0.0014 -0.0007 -0.0012 -0.0157 0.0161 -0.0017 -0.0080 -0.0022 0.0048 -0.0036 43 FE2 2pz -0.0011 0.0011 0.0010 0.0323 -0.0001 -0.0025 0.0135 0.0007 -0.0203 -0.0290 44 FE2 2pz 0.0149 -0.0051 -0.0137 -0.3549 0.0934 0.0365 -0.2744 0.0022 0.1576 0.2493 45 FE2 2pz -0.0084 0.0035 -0.0020 1.3772 -1.3248 0.0666 0.7859 0.0216 -1.7879 0.7698 46 FE2 3d0 0.1798 -0.1824 -0.1890 0.0180 -0.0162 -0.0003 0.0173 0.0007 -0.0187 0.0078 47 FE2 3d0 0.0417 -0.0441 -0.0456 -0.0012 0.0019 0.0003 0.0142 -0.0031 0.0014 0.0081 48 FE2 3d0 0.0244 -0.0051 0.0074 -0.1601 0.1199 -0.0547 0.0028 0.1164 0.2231 -0.1488 49 FE2 3d1+ 0.5787 -0.5829 0.2616 0.0015 -0.0025 -0.0194 0.0024 -0.0213 -0.0031 0.0013 50 FE2 3d1+ 0.1212 -0.1278 0.0452 0.0000 0.0015 0.0130 0.0001 -0.0035 0.0003 -0.0047 51 FE2 3d1+ -0.0397 0.0673 -0.0842 -0.0208 0.0053 -0.2609 0.0362 -0.2346 0.0320 -0.0095 52 FE2 3d2+ -0.2084 0.2118 0.5565 0.0008 0.0002 0.0106 0.0013 -0.0048 0.0007 0.0064 53 FE2 3d2+ -0.0503 0.0565 0.1129 -0.0034 0.0048 0.0111 -0.0008 0.0074 0.0037 -0.0055 54 FE2 3d2+ -0.0264 -0.0075 -0.0117 0.0276 -0.0421 -0.1587 0.0055 -0.1644 -0.0346 0.0877 55 FE2 4f0 -0.0004 0.0003 0.0001 -0.0001 -0.0006 -0.0001 0.0006 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0005 0.0006 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ 0.0001 -0.0002 -0.0008 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 -0.0001 0.0002 0.0004 0.0000 -0.0007 -0.0001 -0.0001 -0.0005 59 H1 1s 0.0259 -0.0011 -0.0005 -0.0070 -0.0192 -0.0027 0.0179 0.0091 0.0214 0.0318 60 H1 1s 0.0371 0.0026 -0.0005 0.0380 0.0590 -0.0627 -0.0389 0.0056 -0.0864 -0.1348 61 H23 1s -0.0222 -0.0054 -0.0047 -0.0157 -0.0341 0.0036 0.0331 -0.0059 0.0393 0.0701 62 H23 1s -0.0368 -0.0046 0.0001 0.1036 0.0689 0.0380 -0.0087 -0.0069 -0.1627 -0.2944 63 O1 1s 0.0365 0.0004 -0.0028 -0.0215 -0.0450 -0.0312 0.0282 0.0256 0.0282 0.0480 64 O1 1s -0.0495 -0.0085 0.0150 0.0761 0.1443 0.1692 -0.0737 -0.1179 -0.1051 -0.1975 65 O1 2px 0.0556 -0.0085 0.0031 0.0162 0.0260 0.0462 -0.0047 -0.0444 -0.0159 -0.0048 66 O1 2px 0.0621 -0.0039 -0.0027 -0.0119 0.0287 0.0965 -0.0323 -0.0834 -0.0098 0.0159 67 O1 2px 0.0031 0.0051 -0.0043 -0.1387 -0.1976 0.3683 0.1322 -0.1001 0.2780 0.4387 68 O1 2pz 0.0011 -0.0293 0.1102 -0.0212 -0.0013 -0.0437 0.0334 -0.0447 0.0086 0.0274 69 O1 2pz -0.0048 -0.0282 0.1048 -0.0312 -0.0114 -0.0623 0.0557 -0.0553 0.0229 0.0579 70 O1 2pz -0.0185 -0.0423 0.0694 0.2224 -0.1489 -0.1918 -0.0900 -0.5110 -0.2499 0.0155 71 O1 3d0 -0.0020 -0.0004 -0.0010 -0.0007 -0.0006 -0.0036 -0.0018 0.0020 -0.0008 0.0002 72 O1 3d1+ -0.0008 -0.0022 0.0032 0.0011 -0.0011 0.0010 -0.0005 0.0012 -0.0007 0.0003 73 O1 3d2+ 0.0023 0.0003 -0.0004 0.0011 0.0022 0.0030 -0.0009 -0.0023 -0.0006 -0.0007 74 O23 1s -0.0345 -0.0035 0.0015 -0.0410 -0.0817 0.0333 0.0580 -0.0194 0.0515 0.1095 75 O23 1s 0.0464 0.0148 -0.0123 0.1435 0.2438 -0.1728 -0.2031 0.0997 -0.2205 -0.3884 76 O23 2px -0.0710 0.0099 0.0056 -0.0128 -0.0054 0.0841 0.0106 -0.0650 0.0083 -0.0152 77 O23 2px -0.0701 0.0092 -0.0013 0.0134 0.0019 0.0474 0.0304 -0.0441 -0.0035 -0.0615 78 O23 2px -0.0672 0.0030 -0.0139 0.2547 0.0321 0.5852 0.1980 -0.2921 -0.2233 -0.2525 79 O23 2py 0.0955 -0.0016 0.0113 -0.0229 -0.0450 0.0106 0.0293 -0.0071 0.0274 0.0514 80 O23 2py 0.1014 0.0081 0.0050 0.0306 -0.0408 0.0696 0.1060 -0.0527 0.0176 0.0070 81 O23 2py 0.0403 0.0126 -0.0061 0.2736 0.3658 -0.0034 -0.0503 0.0479 -0.4128 -1.2809 82 O23 2pz -0.0279 0.0462 -0.0873 -0.0431 0.0033 0.0363 0.0641 0.0468 0.0300 0.0533 83 O23 2pz -0.0210 0.0413 -0.0854 -0.0668 -0.0068 0.0432 0.0901 0.0551 0.0537 0.1055 84 O23 2pz -0.0404 0.0560 -0.0630 0.3582 -0.2196 0.4960 -0.2765 0.3160 -0.3577 0.0302 85 O23 3d2- -0.0010 -0.0001 0.0004 0.0016 0.0031 -0.0039 -0.0024 0.0024 -0.0008 -0.0016 86 O23 3d1- -0.0011 -0.0027 0.0019 -0.0019 0.0020 0.0000 -0.0004 0.0003 0.0001 -0.0002 87 O23 3d0 0.0023 0.0007 0.0010 -0.0010 -0.0003 0.0039 -0.0027 -0.0024 -0.0014 0.0012 88 O23 3d1+ 0.0009 0.0000 0.0022 -0.0013 0.0012 0.0012 0.0002 0.0027 0.0007 -0.0005 89 O23 3d2+ 0.0025 0.0016 0.0005 -0.0010 -0.0019 -0.0005 0.0013 0.0005 0.0006 -0.0003 90 N12 1s 0.0054 0.0039 -0.0075 0.0081 0.0288 0.0036 0.0255 -0.0048 0.0112 -0.0352 91 N12 2px -0.0214 -0.0178 0.0201 -0.0096 -0.0188 -0.0191 0.0050 0.0613 0.0101 0.0243 92 N12 2px -0.0298 -0.0348 0.0609 0.0062 0.0109 -0.0012 0.0616 -0.0156 0.0485 -0.0338 93 N12 2py -0.0242 -0.0165 0.0404 -0.0158 -0.0296 -0.0009 0.0248 -0.0395 0.0185 0.0656 94 N12 2py -0.0532 -0.0321 0.0513 0.0143 -0.0221 0.0230 0.1573 -0.1406 0.1087 0.1288 95 N12 2pz -0.0250 -0.0187 0.0299 -0.0048 -0.0397 0.0055 -0.0694 -0.0238 -0.0717 0.0962 96 N12 2pz -0.0352 -0.0349 0.0571 -0.0126 -0.0096 0.0008 -0.0244 -0.0802 -0.0682 0.0859 97 N3 1s -0.0052 -0.0048 0.0078 0.0041 0.0123 -0.0076 0.0069 0.0095 0.0027 -0.0156 98 N3 2px -0.0103 -0.0086 0.0205 0.0067 -0.0012 -0.0077 -0.0362 0.0013 -0.0323 0.0176 99 N3 2px -0.0306 -0.0280 0.0442 -0.0094 -0.0298 0.0127 -0.0907 -0.1502 -0.0941 0.0755 100 N3 2pz 0.0334 0.0310 -0.0498 -0.0100 -0.0191 0.0139 0.0047 0.0083 -0.0036 0.0511 101 N3 2pz 0.0539 0.0574 -0.0905 -0.0241 -0.0034 0.0121 0.0492 0.0776 0.0352 0.0608 102 N45 1s 0.0068 -0.0063 0.0105 0.0467 0.0025 0.0149 0.0069 0.0050 -0.0279 -0.0415 103 N45 2px -0.0215 0.0216 -0.0294 -0.0176 -0.0323 -0.1070 0.0231 -0.0361 0.0122 0.0277 104 N45 2px -0.0311 0.0439 -0.0637 0.0297 -0.0657 -0.1222 0.1138 -0.0426 -0.0014 -0.0329 105 N45 2py -0.0329 0.0301 -0.0519 -0.0299 -0.0432 0.0491 0.0401 0.0457 0.0469 0.1090 106 N45 2py -0.0371 0.0293 -0.0517 0.0690 -0.1144 0.1419 0.1707 0.1469 0.0413 0.1945 107 N45 2pz 0.0276 -0.0264 0.0427 0.1018 -0.0431 -0.0018 0.0777 0.0211 -0.1163 -0.0556 108 N45 2pz 0.0465 -0.0445 0.0689 0.0508 0.0619 -0.0300 -0.0180 0.0863 -0.2021 -0.2537 109 N6 1s -0.0082 0.0075 -0.0099 0.0236 -0.0012 -0.0158 0.0036 0.0004 -0.0156 -0.0196 110 N6 2px -0.0444 0.0408 -0.0561 0.0185 0.0232 -0.0087 -0.0240 0.0184 -0.0262 -0.0507 111 N6 2px -0.0650 0.0576 -0.0802 -0.0149 0.0516 0.1031 -0.0954 0.0523 -0.0424 -0.0616 112 N6 2pz -0.0328 0.0310 -0.0379 0.0520 -0.0242 -0.0003 0.0452 -0.0012 -0.0583 -0.0397 113 N6 2pz -0.0398 0.0450 -0.0597 0.0328 0.0096 0.0356 0.0383 0.0065 -0.0904 -0.1294 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0792 -0.0569 -0.0444 -0.0333 -0.0284 -0.0175 -0.0048 0.0091 0.0133 0.0299 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0031 -0.0013 -0.0003 -0.0012 -0.0056 -0.0080 -0.0002 0.0211 0.0091 -0.0009 2 FE1 1s -0.0065 -0.0025 0.0020 0.0001 -0.0109 -0.0173 0.0014 0.0401 -0.0001 0.0081 3 FE1 1s -0.0084 -0.0040 -0.0112 -0.0142 -0.0168 -0.0183 -0.0055 0.0757 0.0989 -0.0430 4 FE1 1s 0.1501 -0.0180 0.3503 0.1136 -0.4471 -0.1689 -0.5639 -0.1183 -2.1129 0.8617 5 FE1 1s 0.1982 0.2124 3.8668 -0.1079 2.7060 0.5094 -0.7365 -5.1518 1.1006 -2.0435 6 FE1 1s -0.2457 0.3066 1.9572 0.2152 0.5401 0.2822 0.1564 -2.0257 -0.1933 -0.4382 7 FE1 2px -0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px -0.0165 0.0042 0.0033 -0.0085 0.0059 0.0168 0.0089 0.0006 -0.0057 -0.0114 9 FE1 2px -0.0192 -0.0001 0.0018 -0.0165 -0.0037 0.0034 -0.0033 -0.0130 -0.0005 0.0072 10 FE1 2px 0.4902 -0.2049 -0.0205 0.3731 -0.0065 0.2093 0.0793 0.0434 -0.0229 -0.0502 11 FE1 2px 0.0146 1.2034 0.0348 0.1106 0.4234 0.5314 0.3494 0.9637 -0.3554 -0.9892 12 FE1 2pz 0.0007 -0.0008 -0.0001 -0.0001 0.0012 -0.0031 -0.0042 0.0062 -0.0065 -0.0001 13 FE1 2pz 0.0049 -0.0060 -0.0011 -0.0010 0.0087 -0.0225 -0.0306 0.0452 -0.0469 -0.0008 14 FE1 2pz 0.0088 -0.0063 0.0049 0.0053 0.0431 -0.0140 -0.0223 -0.0128 0.0155 -0.0114 15 FE1 2pz -0.0876 0.0309 -0.3137 -0.1554 -0.2595 0.2132 0.7337 0.5195 0.3054 -0.0411 16 FE1 2pz 0.2003 -0.3181 -1.2672 -0.1273 -1.1235 -0.5295 -0.6277 3.7449 -0.6201 1.2462 17 FE1 3d0 -0.0046 0.0012 0.0112 -0.0011 -0.0372 -0.0100 -0.0446 0.0757 0.0729 0.0182 18 FE1 3d0 -0.0032 0.0019 0.0265 -0.0009 -0.0316 -0.0104 -0.0813 0.0211 0.0061 -0.0026 19 FE1 3d0 -0.0101 0.0308 -0.3542 0.2509 0.4773 0.0037 0.3381 -0.9420 0.4369 0.0776 20 FE1 3d1+ 0.0142 -0.0283 0.0019 0.0073 0.0069 0.0673 0.0030 -0.0107 -0.0053 0.0035 21 FE1 3d1+ -0.0138 0.0031 0.0013 -0.0022 0.0160 0.0439 0.0022 0.0022 -0.0004 -0.0006 22 FE1 3d1+ -0.1547 -0.0017 -0.0167 0.0871 -0.2858 -0.2074 -0.1714 -0.2620 -0.0003 0.3174 23 FE1 3d2+ -0.0109 0.0174 -0.0017 -0.0069 0.0162 0.0379 -0.0084 0.0264 -0.0001 -0.0137 24 FE1 3d2+ 0.0151 -0.0261 0.0020 -0.0126 0.0264 0.0300 0.0083 0.0288 0.0049 -0.0237 25 FE1 3d2+ -0.2782 0.5857 -0.0351 0.3746 -0.2831 -0.0653 -0.1806 -0.1700 -0.0951 0.2981 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ 0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ 0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0016 -0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s -0.0012 -0.0023 0.0059 0.0080 0.0452 0.0015 0.0571 0.0301 0.0388 0.0883 31 FE2 1s -0.0045 -0.0054 0.0068 0.0170 0.1022 0.0024 0.1131 0.0594 0.0721 0.1864 32 FE2 1s 0.0043 -0.0048 0.0406 0.0248 0.1126 0.0072 0.2048 0.1089 0.1598 0.2727 33 FE2 1s 0.0409 -0.0224 -0.1779 0.0002 -0.1235 -0.3023 -2.2496 -1.0393 -2.0241 -1.8806 34 FE2 1s 0.3226 -0.3988 -3.5055 0.1461 -1.5038 -0.5987 2.0211 6.4680 1.7145 2.9729 35 FE2 1s -0.0862 -0.2027 -2.1448 -0.2555 -1.0376 -0.1204 -0.1566 1.6541 -0.1157 0.2100 36 FE2 2px -0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0043 0.0014 0.0040 -0.0003 -0.0065 37 FE2 2px -0.0143 -0.0006 -0.0006 -0.0315 0.0281 0.0313 0.0106 0.0292 -0.0020 -0.0478 38 FE2 2px -0.0058 0.0059 -0.0013 0.0043 0.0165 0.0246 0.0070 0.0192 -0.0045 -0.0271 39 FE2 2px 0.2990 -0.3539 0.0172 -0.0144 -0.3634 -0.4415 -0.1850 -0.4743 0.1128 0.6455 40 FE2 2px -1.1598 -0.3858 0.1015 -1.4888 0.5622 -0.4861 0.2406 0.0922 0.1658 -0.4155 41 FE2 2pz -0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0024 0.0016 -0.0015 0.0029 -0.0044 42 FE2 2pz -0.0097 0.0067 -0.0148 -0.0156 -0.0818 0.0175 0.0122 -0.0113 0.0212 -0.0324 43 FE2 2pz -0.0089 0.0046 -0.0016 -0.0006 -0.0160 0.0051 -0.0175 -0.0471 -0.0067 -0.0064 44 FE2 2pz 0.1731 -0.1247 0.0819 0.0894 0.7717 -0.2116 0.1651 1.1147 -0.2674 0.5868 45 FE2 2pz -0.1400 -0.1259 -3.0016 -0.4274 -2.1006 0.1191 1.2943 2.4728 0.2733 0.5699 46 FE2 3d0 0.0032 0.0037 0.0715 0.0048 -0.0125 0.0013 -0.0168 -0.0106 0.0323 0.0006 47 FE2 3d0 -0.0018 0.0068 0.0350 0.0043 -0.0709 -0.0066 -0.0498 -0.0017 -0.0436 -0.0028 48 FE2 3d0 0.0442 -0.1459 -0.5272 -0.3264 0.8445 0.1832 1.2410 1.0646 0.1902 0.0246 49 FE2 3d1+ 0.0046 0.0474 -0.0017 0.0073 -0.0024 -0.0101 -0.0047 -0.0051 -0.0008 0.0165 50 FE2 3d1+ 0.0337 -0.0019 -0.0041 0.0088 0.0027 0.0086 0.0009 0.0033 0.0016 -0.0155 51 FE2 3d1+ -0.0801 -0.3200 0.0588 -0.2536 -0.0455 -0.0880 0.1047 0.0456 0.0049 -0.1502 52 FE2 3d2+ -0.0489 -0.0265 0.0058 -0.0096 0.0001 -0.0085 0.0058 0.0012 -0.0033 -0.0020 53 FE2 3d2+ 0.0138 -0.0298 0.0050 -0.0046 -0.0001 0.0097 0.0108 0.0109 -0.0006 -0.0147 54 FE2 3d2+ -0.3317 0.3426 -0.0697 0.0918 0.0355 -0.2031 -0.1477 -0.1781 0.0867 0.2166 55 FE2 4f0 0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 -0.0015 -0.0002 -0.0013 -0.0003 56 FE2 4f1+ 0.0012 0.0004 0.0001 -0.0021 0.0011 0.0008 -0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ -0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 -0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 -0.0001 -0.0003 -0.0007 0.0008 59 H1 1s 0.0266 -0.0510 -0.0159 0.0017 0.0105 0.0145 -0.0386 -0.0198 -0.0720 0.0021 60 H1 1s -0.2767 0.3131 0.0447 -0.1463 0.1139 -0.1122 -0.1408 0.0538 -0.2762 -0.1904 61 H23 1s -0.0031 0.0395 -0.0283 0.0032 0.0534 -0.0475 -0.0349 -0.0097 -0.1361 -0.0476 62 H23 1s 0.1866 -0.2882 0.0579 0.1203 -0.1680 0.0480 -0.4236 -0.1499 -0.5172 -0.2387 63 O1 1s 0.0430 -0.0437 -0.0006 0.0275 -0.0120 -0.0095 -0.0565 -0.0275 -0.0217 0.0070 64 O1 1s -0.0532 0.0389 0.0219 -0.0561 0.0350 0.0530 0.1517 0.1008 0.0697 -0.0132 65 O1 2px -0.0666 0.1243 0.0295 -0.0062 -0.0429 -0.0519 -0.0064 0.0081 0.0579 -0.0765 66 O1 2px -0.0189 0.1291 0.0339 0.0163 -0.0284 -0.0831 0.0575 0.0170 0.1719 -0.1046 67 O1 2px 1.3921 -1.7506 -0.1912 0.6812 0.0106 0.3708 -0.4182 -0.4678 -0.5349 1.0268 68 O1 2pz 0.0187 0.0146 0.0550 0.0582 -0.0876 0.0306 0.0110 0.0202 -0.0702 -0.0366 69 O1 2pz 0.0180 0.0139 0.0821 0.0649 -0.2080 0.0357 0.0118 0.0302 -0.1248 -0.0126 70 O1 2pz -0.2664 -0.2987 -0.4115 -0.3597 0.5800 -0.7103 -0.5131 -0.9076 0.7928 0.1217 71 O1 3d0 0.0021 0.0012 0.0005 0.0021 -0.0017 -0.0028 -0.0003 -0.0026 0.0029 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0010 -0.0003 0.0018 -0.0025 -0.0060 -0.0065 0.0007 -0.0050 73 O1 3d2+ -0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 -0.0021 -0.0007 -0.0099 -0.0047 74 O23 1s -0.0108 0.0369 0.0071 -0.0252 0.0422 -0.0134 -0.0599 0.0089 -0.0609 -0.0959 75 O23 1s -0.0578 -0.0131 0.0338 0.0690 -0.1302 0.0272 0.1462 -0.0220 0.1596 0.4106 76 O23 2px 0.0848 0.0261 -0.0234 -0.0876 0.1225 -0.0558 0.1013 0.0664 -0.0600 -0.0741 77 O23 2px 0.1133 0.0285 -0.0210 -0.1311 0.1602 -0.0961 0.1187 0.1094 -0.1649 -0.1670 78 O23 2px 0.0961 -0.1572 -0.0753 1.3992 -1.8471 0.3851 -1.0460 -1.3735 0.6767 1.5752 79 O23 2py -0.0981 0.1024 -0.0465 0.0609 0.0851 -0.0702 0.0362 0.0108 -0.0879 0.1314 80 O23 2py -0.0821 0.1199 -0.0427 0.1028 -0.0076 -0.1170 -0.0394 -0.0255 -0.2647 0.2025 81 O23 2py 0.9805 -1.5974 0.2731 -0.2880 -1.0555 0.7829 0.2098 -0.1027 1.1031 -0.8886 82 O23 2pz -0.0110 -0.0038 0.1096 -0.1017 -0.1470 -0.0294 -0.0132 0.0106 -0.0863 -0.0502 83 O23 2pz -0.0065 0.0095 0.1627 -0.1566 -0.3084 -0.0110 0.0075 0.0478 -0.1612 -0.0487 84 O23 2pz 0.2012 0.3629 -0.8674 1.4531 0.8335 0.1420 -0.6993 -0.7162 0.6986 -0.6691 85 O23 3d2- 0.0026 -0.0041 -0.0027 0.0028 -0.0003 -0.0022 -0.0053 -0.0046 -0.0152 -0.0030 86 O23 3d1- -0.0017 -0.0034 0.0028 -0.0003 -0.0043 -0.0021 0.0119 0.0057 -0.0005 0.0134 87 O23 3d0 -0.0021 -0.0008 0.0019 -0.0020 0.0006 0.0049 0.0012 -0.0002 0.0038 -0.0014 88 O23 3d1+ 0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 0.0029 0.0049 0.0011 0.0090 89 O23 3d2+ 0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 0.0042 0.0029 0.0096 0.0009 90 N12 1s -0.0072 -0.0015 0.0040 0.0013 -0.0135 -0.0038 0.0007 0.0464 -0.0572 0.0131 91 N12 2px 0.0518 -0.0225 -0.0135 -0.0329 -0.0241 -0.2301 -0.0245 -0.1128 0.1057 0.0710 92 N12 2px 0.2660 -0.2523 -0.0910 -0.0876 0.0114 -0.6233 0.0567 -0.3204 0.3546 0.2115 93 N12 2py -0.0142 0.0032 -0.0230 0.0454 0.0461 0.1672 -0.0976 -0.0169 0.0923 0.0251 94 N12 2py -0.1215 0.1446 -0.1760 0.2538 0.0685 0.4854 -0.2369 -0.1171 0.2636 0.2612 95 N12 2pz 0.0315 -0.0247 0.0331 -0.0192 -0.0051 -0.0232 0.1972 -0.2270 -0.0505 -0.0782 96 N12 2pz 0.0724 -0.0721 0.1182 -0.0798 -0.0678 -0.0441 0.5140 -0.6027 -0.1286 -0.3726 97 N3 1s -0.0003 0.0015 0.0018 -0.0025 -0.0101 -0.0096 -0.0031 0.0157 -0.0257 0.0166 98 N3 2px -0.0115 0.0158 0.0134 0.0085 -0.0097 0.0873 0.0328 -0.0992 -0.0173 0.0789 99 N3 2px 0.0047 0.0168 0.0847 0.0623 -0.0953 0.2337 -0.0073 -0.3150 -0.0492 0.2703 100 N3 2pz -0.0098 0.0330 0.0017 0.0016 0.0330 0.0741 0.0486 -0.0898 0.0175 -0.0330 101 N3 2pz -0.0603 0.1153 0.0293 -0.0027 0.0120 0.2011 0.0874 -0.2237 0.0414 -0.1020 102 N45 1s -0.0034 -0.0121 -0.0018 0.0055 0.0772 -0.0019 0.0002 -0.0028 -0.0133 0.0195 103 N45 2px 0.2080 0.1493 0.0337 0.2194 -0.0820 -0.0338 0.0229 0.0261 0.0022 -0.1198 104 N45 2px 0.7400 0.3048 0.0887 0.6199 -0.2122 -0.0729 0.1517 0.0601 -0.0001 -0.4421 105 N45 2py -0.1201 -0.1218 0.0951 0.0328 -0.0979 -0.0097 -0.0227 0.0059 -0.0049 -0.1283 106 N45 2py -0.4649 -0.2689 0.1910 0.0391 -0.1488 -0.0672 -0.0599 -0.1236 -0.0146 -0.3411 107 N45 2pz -0.0781 -0.0734 0.2593 0.1369 0.2075 -0.0592 0.0470 0.0452 0.0532 0.0119 108 N45 2pz -0.1596 -0.2879 0.6555 0.4450 1.4301 -0.1555 0.5811 0.5691 0.3354 -0.0833 109 N6 1s 0.0021 0.0058 -0.0002 0.0136 0.0259 -0.0112 -0.0074 -0.0145 -0.0098 0.0374 110 N6 2px -0.0156 -0.0359 -0.0436 0.1766 0.0287 -0.0425 0.0501 0.0009 0.0037 0.0506 111 N6 2px -0.0315 -0.0772 -0.0994 0.5917 -0.0327 -0.2344 0.0612 -0.0489 0.0305 0.3698 112 N6 2pz 0.1029 0.0665 0.1188 -0.0925 0.0806 0.0347 -0.0518 -0.0228 0.0202 0.1023 113 N6 2pz 0.3059 0.1568 0.3073 -0.3193 0.4849 0.0736 -0.0274 0.0285 0.1152 0.4866 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0506 0.0751 0.0908 0.1098 0.1241 0.1566 0.1628 0.1974 0.2026 0.2182 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0301 -0.0047 0.0571 -0.0073 -0.0810 -0.0423 0.0238 -0.0002 -0.0110 -0.0068 2 FE1 1s -0.0578 -0.0095 0.1099 -0.0046 -0.1625 -0.0564 0.0377 0.0097 -0.0110 -0.0113 3 FE1 1s -0.1018 -0.0180 0.2034 -0.0700 -0.2552 -0.2660 0.1232 -0.0429 -0.0818 -0.0321 4 FE1 1s 0.7734 0.6150 -1.6656 1.4587 0.0250 3.2291 -1.3058 0.0003 0.2517 0.1350 5 FE1 1s -1.8134 4.3223 -5.5448 5.1624 -5.4563 -6.5539 3.0229 5.3373 -0.8323 -2.1094 6 FE1 1s -0.2305 0.5031 -0.5612 0.5653 -0.3125 -0.4693 0.2716 0.3492 0.1121 -0.0927 7 FE1 2px 0.0021 0.0044 0.0028 0.0024 -0.0004 -0.0063 -0.0138 -0.0059 0.0054 -0.0003 8 FE1 2px 0.0150 0.0317 0.0203 0.0177 -0.0026 -0.0461 -0.1001 -0.0431 0.0396 -0.0024 9 FE1 2px 0.0168 0.0299 0.0306 0.0245 0.0037 -0.0333 -0.0762 -0.0380 0.0443 -0.0177 10 FE1 2px -0.2484 -0.7705 -0.6601 -0.3467 -0.1635 0.3854 1.0212 0.4977 -0.7563 0.2671 11 FE1 2px -0.6254 0.4720 -0.7593 -0.6088 -0.3141 -0.3370 -0.8963 0.0859 0.0944 -0.5810 12 FE1 2pz -0.0010 -0.0004 0.0027 -0.0024 0.0011 -0.0125 0.0067 0.0008 0.0015 -0.0004 13 FE1 2pz -0.0069 -0.0027 0.0196 -0.0173 0.0082 -0.0909 0.0487 0.0059 0.0108 -0.0025 14 FE1 2pz -0.0230 0.0152 -0.0017 0.0102 -0.0195 -0.0941 0.0486 0.0362 0.0344 -0.0063 15 FE1 2pz 0.3144 -0.6297 0.1750 -0.8523 1.6894 1.0736 -0.7454 -0.6102 -0.7026 0.2149 16 FE1 2pz 0.8320 -1.4557 1.6585 -1.5823 1.1814 1.5305 -0.7786 -1.4635 -0.1110 0.4318 17 FE1 3d0 -0.0066 0.0187 -0.0203 0.0293 -0.0595 0.0388 -0.0122 -0.0662 -0.0673 -0.0074 18 FE1 3d0 0.0058 0.0516 -0.0704 0.0577 -0.0499 0.0284 -0.0061 -0.0976 -0.0844 -0.0048 19 FE1 3d0 -0.3735 -0.1647 0.8666 -0.0663 -0.4140 -0.3357 0.3506 2.2645 2.6372 0.0755 20 FE1 3d1+ 0.0206 0.0027 0.0008 -0.0071 -0.0017 -0.0288 -0.0479 -0.0089 0.0014 -0.0343 21 FE1 3d1+ 0.0217 0.0141 -0.0026 -0.0293 -0.0058 0.0030 0.0272 0.0177 -0.0418 -0.0246 22 FE1 3d1+ -0.2608 -0.1266 0.0096 0.1133 0.0903 0.1496 0.0813 -0.0512 0.1168 -0.3199 23 FE1 3d2+ 0.0083 0.0188 0.0017 -0.0002 0.0003 0.0084 0.0294 0.0261 -0.0402 0.0030 24 FE1 3d2+ 0.0269 0.0139 0.0036 0.0142 -0.0021 -0.0224 -0.0079 0.0188 -0.0300 0.0527 25 FE1 3d2+ -0.5398 -0.1991 -0.0829 -0.0841 0.0580 0.0788 -0.3151 -0.1712 0.5940 -0.2156 26 FE1 4f0 -0.0011 0.0009 0.0002 0.0011 -0.0019 0.0007 0.0006 0.0015 0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0002 0.0006 0.0012 0.0003 -0.0003 -0.0003 -0.0004 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 -0.0003 -0.0004 -0.0002 0.0002 0.0009 0.0011 -0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 0.0006 0.0005 -0.0017 0.0017 -0.0010 -0.0007 -0.0008 0.0000 30 FE2 1s -0.0126 0.0181 -0.0181 0.0286 -0.0100 0.0152 -0.0028 -0.0188 0.0038 0.0047 31 FE2 1s -0.0284 0.0369 -0.0388 0.0657 -0.0319 0.0465 -0.0147 -0.0442 -0.0018 0.0108 32 FE2 1s -0.0314 0.0620 -0.0550 0.0675 0.0195 -0.0205 0.0336 -0.0421 0.0584 0.0121 33 FE2 1s 0.2045 -0.2555 0.2703 0.0471 -1.2991 1.7852 -1.0711 -0.6191 -1.6772 -0.1269 34 FE2 1s 0.9455 -4.4841 6.5280 -5.7132 5.1686 4.6112 -2.1505 -4.8042 1.3838 2.0508 35 FE2 1s 0.4107 -0.4929 0.3888 -0.6068 0.6557 0.3404 -0.1884 -0.5568 -0.1331 0.1201 36 FE2 2px 0.0011 -0.0110 0.0015 0.0163 0.0016 -0.0013 0.0002 -0.0039 0.0022 -0.0032 37 FE2 2px 0.0079 -0.0812 0.0112 0.1206 0.0115 -0.0098 0.0016 -0.0289 0.0161 -0.0235 38 FE2 2px -0.0118 -0.0544 0.0087 0.0659 0.0141 -0.0056 -0.0079 -0.0135 0.0069 -0.0426 39 FE2 2px 0.2987 1.2915 0.1119 -1.2952 -0.1676 0.1477 0.0577 0.2108 -0.0817 0.7800 40 FE2 2px 0.9790 0.0803 0.3743 0.4701 -0.0032 0.4046 0.8922 -0.0107 0.0032 0.0063 41 FE2 2pz -0.0007 0.0000 0.0010 0.0038 -0.0122 0.0095 -0.0051 0.0055 -0.0030 -0.0023 42 FE2 2pz -0.0053 -0.0004 0.0076 0.0278 -0.0901 0.0701 -0.0382 0.0405 -0.0221 -0.0169 43 FE2 2pz -0.0095 0.0368 -0.0374 0.0584 -0.0708 0.0246 -0.0060 0.0197 0.0041 -0.0083 44 FE2 2pz 0.2444 -0.6019 0.4886 -0.9358 1.3399 0.3356 -0.3070 -1.4247 -0.9371 0.2736 45 FE2 2pz 0.6103 -1.4463 1.7416 -1.8171 1.7724 1.3085 -0.6586 -1.4012 0.1515 0.5233 46 FE2 3d0 -0.0080 0.0210 -0.0072 0.0213 -0.0423 0.0065 0.0080 -0.0471 -0.0093 0.0016 47 FE2 3d0 0.0179 0.0251 -0.0207 0.0224 -0.0142 0.0471 -0.0085 -0.0501 -0.0146 0.0031 48 FE2 3d0 0.0695 -1.0936 0.5022 -1.1036 1.3010 -0.2563 -0.5002 0.8832 -0.9484 -0.1221 49 FE2 3d1+ -0.0138 0.0121 -0.0183 -0.0410 -0.0141 0.0061 -0.0040 -0.0270 0.0428 0.0273 50 FE2 3d1+ 0.0004 -0.0388 0.0179 0.0447 0.0061 0.0062 -0.0016 -0.0314 0.0426 0.0021 51 FE2 3d1+ 0.3537 0.2742 -0.0854 0.1387 -0.0397 -0.3321 -0.1794 0.8382 -1.1887 0.4718 52 FE2 3d2+ 0.0018 0.0245 -0.0108 -0.0087 -0.0011 -0.0248 -0.0293 0.0410 -0.0760 -0.0225 53 FE2 3d2+ 0.0200 0.0065 0.0096 0.0310 0.0116 -0.0293 -0.0340 0.0352 -0.0460 0.0339 54 FE2 3d2+ -0.1141 -0.3898 0.1682 -0.1309 -0.0803 0.7192 0.9414 -1.0296 1.7204 0.4406 55 FE2 4f0 0.0005 0.0005 -0.0008 0.0011 0.0004 -0.0005 0.0007 0.0004 0.0014 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 0.0009 0.0001 0.0001 -0.0003 -0.0005 -0.0037 57 FE2 4f2+ -0.0001 -0.0009 0.0011 0.0013 0.0007 0.0004 -0.0002 -0.0008 0.0009 -0.0028 58 FE2 4f3+ 0.0002 0.0010 -0.0006 0.0020 -0.0021 0.0019 -0.0011 0.0000 -0.0012 -0.0004 59 H1 1s -0.0075 0.0034 0.0056 -0.0234 0.0911 -0.0235 0.0289 0.0329 0.0069 -0.1539 60 H1 1s 0.0567 0.0227 -0.0440 -0.2515 0.8531 -0.2490 0.4967 0.1211 0.1596 -2.1308 61 H23 1s 0.0598 -0.0242 -0.0352 -0.0391 0.1163 -0.0793 0.0138 0.0427 0.0749 0.1683 62 H23 1s 0.4094 -0.0870 -0.3722 -0.2616 1.0049 -1.0836 0.1657 0.1711 0.4906 2.1814 63 O1 1s 0.0087 0.0039 -0.0233 -0.0423 0.0802 -0.0199 0.0536 0.0010 -0.0213 -0.0209 64 O1 1s 0.0124 -0.0910 0.1665 0.4785 -0.4432 0.1932 -0.5691 -0.0988 0.0393 0.1694 65 O1 2px 0.0489 0.0141 -0.0498 -0.0426 0.0055 -0.0199 -0.0062 0.0075 -0.0355 0.2189 66 O1 2px 0.0882 -0.0101 -0.0624 -0.1343 -0.0688 -0.0575 -0.0116 0.1381 -0.1010 0.7118 67 O1 2px -0.2332 -0.2944 0.4619 0.4993 -0.7187 0.5165 -0.8494 0.3094 -0.4141 1.7192 68 O1 2pz -0.0598 -0.0011 -0.0462 -0.0786 -0.0728 -0.0840 -0.0309 0.0147 0.0369 0.0031 69 O1 2pz -0.1047 0.0144 -0.1932 -0.1436 -0.1523 -0.1939 -0.0755 0.0538 0.0997 0.0254 70 O1 2pz 0.9891 0.8263 2.9697 -0.4499 0.6217 1.4733 0.6310 -1.0639 1.5284 0.8971 71 O1 3d0 -0.0001 -0.0006 -0.0014 -0.0018 -0.0087 0.0140 0.0004 -0.0047 0.0050 0.0065 72 O1 3d1+ 0.0013 0.0066 0.0138 -0.0048 -0.0027 -0.0036 -0.0010 -0.0022 -0.0002 -0.0001 73 O1 3d2+ 0.0015 -0.0007 0.0003 -0.0022 0.0081 0.0029 -0.0016 0.0042 0.0059 -0.0159 74 O23 1s 0.0559 0.0039 -0.0643 -0.0033 0.1271 -0.0898 0.0043 -0.0737 0.0266 0.0323 75 O23 1s -0.2279 0.0518 0.1558 -0.1033 -0.8485 0.9764 -0.0284 0.3546 -0.2424 -0.2447 76 O23 2px 0.0604 0.0094 -0.0388 -0.0110 -0.1153 0.0339 -0.0185 -0.0856 0.1692 0.0504 77 O23 2px 0.1673 0.0496 -0.1732 -0.0756 -0.2073 0.1157 0.0297 -0.2528 0.3764 0.1698 78 O23 2px -1.3399 -0.9687 0.6202 0.7578 1.4555 -0.8206 0.2551 -1.1064 1.2450 1.3584 79 O23 2py -0.0139 0.0212 0.0230 0.0106 -0.0780 -0.0162 -0.0031 0.1321 -0.1118 0.2086 80 O23 2py 0.0655 0.1255 -0.1025 0.0550 -0.1006 -0.0872 -0.0084 0.2170 -0.3972 0.6980 81 O23 2py 0.7480 0.5908 -0.6735 -0.5625 1.0295 -1.8300 0.4532 -0.0039 -0.7556 1.3249 82 O23 2pz 0.0568 0.0024 0.1136 0.0762 -0.0520 -0.0750 0.1344 0.0719 0.0222 -0.0304 83 O23 2pz 0.1539 0.0873 0.1383 0.2268 -0.0489 -0.1439 0.2939 0.1943 0.0906 -0.0832 84 O23 2pz -1.6978 -2.3694 1.2483 -1.8386 0.0747 1.0865 -1.3940 -0.9102 1.0341 0.3688 85 O23 3d2- 0.0070 -0.0024 -0.0029 -0.0115 0.0102 0.0033 0.0014 0.0211 -0.0038 0.0157 86 O23 3d1- 0.0067 0.0133 -0.0072 0.0027 0.0106 0.0039 -0.0116 0.0038 0.0013 -0.0022 87 O23 3d0 -0.0003 0.0018 0.0007 0.0104 -0.0130 0.0145 -0.0145 0.0001 -0.0154 -0.0085 88 O23 3d1+ 0.0066 -0.0001 -0.0027 0.0080 0.0062 0.0090 0.0091 0.0002 0.0067 0.0018 89 O23 3d2+ 0.0005 0.0085 -0.0042 -0.0090 -0.0098 0.0016 0.0096 0.0048 -0.0184 -0.0082 90 N12 1s 0.0009 -0.0110 0.0522 -0.0236 -0.0309 -0.0460 -0.0337 -0.0327 0.0110 0.0016 91 N12 2px 0.1406 -0.1969 -0.1185 0.0459 0.0004 -0.0360 -0.0856 0.0288 -0.0025 -0.0440 92 N12 2px 0.5618 -0.8786 -0.4682 0.1184 0.0656 0.0072 -0.3350 0.5074 -0.0518 -0.1441 93 N12 2py 0.0993 0.0666 -0.0598 -0.0062 0.0555 0.0893 -0.0115 0.0549 0.0840 0.0334 94 N12 2py 0.2070 0.0676 -0.1322 -0.1639 0.4150 0.9697 0.1694 0.7991 0.7403 0.0444 95 N12 2pz -0.1253 0.0515 0.0036 0.0485 0.1225 0.0566 0.0097 -0.1436 -0.0727 0.0853 96 N12 2pz -0.3499 0.1672 -0.1558 0.1083 0.7619 0.8179 0.1860 -1.2465 -1.2697 0.3825 97 N3 1s -0.0035 -0.0193 0.0265 -0.0077 -0.0092 0.0108 0.0573 0.0026 -0.0171 0.0031 98 N3 2px 0.1558 -0.0869 0.0268 -0.0480 -0.0669 -0.0593 0.0015 -0.0441 -0.0349 -0.0110 99 N3 2px 0.4725 -0.3843 -0.0472 -0.2194 -0.4237 -0.3189 0.4548 -0.3737 -0.6222 -0.1627 100 N3 2pz 0.0739 0.0051 -0.0747 -0.0369 0.0084 0.0137 -0.0489 -0.0838 -0.0491 -0.0610 101 N3 2pz 0.2557 0.0276 -0.2897 -0.1081 0.1484 0.0704 -0.6573 -0.6863 -0.2860 -0.1492 102 N45 1s 0.0113 0.0035 -0.0278 0.0631 0.0018 -0.0213 0.0371 -0.0133 -0.0009 0.0172 103 N45 2px 0.1002 0.0461 0.1349 0.0256 0.0438 -0.0023 -0.0577 0.0774 -0.0811 -0.0453 104 N45 2px 0.4480 0.3857 0.5941 0.2078 0.1915 -0.2138 -0.5817 0.9141 -0.9984 -0.3550 105 N45 2py 0.0049 -0.0870 0.0145 -0.1430 -0.0189 0.0549 -0.0139 0.0395 0.0086 0.0223 106 N45 2py -0.2006 -0.3725 0.0025 -0.9316 -0.2734 0.4993 -0.0112 0.1709 0.6056 0.0134 107 N45 2pz 0.0414 -0.0178 0.0576 -0.0097 0.0228 0.0576 -0.0015 0.0159 0.0453 -0.0424 108 N45 2pz 0.2237 -0.7795 0.6863 -0.3418 0.6821 0.2923 -0.0164 0.0649 0.1415 -0.0833 109 N6 1s -0.0189 0.0362 -0.0256 -0.0263 -0.0007 -0.0175 -0.0127 -0.0051 -0.0027 -0.0164 110 N6 2px 0.0229 0.0699 -0.0343 0.0093 -0.0140 -0.0113 0.0261 -0.0298 0.0349 0.0259 111 N6 2px 0.0728 0.5133 -0.1765 -0.2767 -0.0344 -0.0106 0.1932 -0.4728 0.2992 0.0003 112 N6 2pz -0.0931 -0.0429 0.0154 -0.0286 0.0291 -0.0065 -0.0540 0.0466 -0.0191 0.0673 113 N6 2pz -0.3862 -0.1783 0.1366 -0.6139 0.3506 -0.1424 -0.4696 0.4263 -0.4894 0.1500 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2645 0.2796 0.3017 0.3493 0.3756 0.3822 0.6493 0.7117 0.7846 0.7960 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0028 0.0021 0.0176 -0.0112 0.0600 0.0784 0.0343 -0.0033 0.0021 0.0093 2 FE1 1s 0.0018 -0.0017 0.0380 -0.0194 0.1082 0.1403 0.1018 -0.0083 0.0108 0.0092 3 FE1 1s 0.0262 0.0320 0.0495 -0.0537 0.2697 0.3560 -0.0060 -0.0062 -0.0255 0.0796 4 FE1 1s -0.3466 -0.3859 0.1522 0.3450 -1.4702 -2.8381 0.3850 0.0329 0.9385 -0.0302 5 FE1 1s 1.7413 3.4020 0.6496 1.8925 -9.8602 8.5316 2.1233 -0.3068 -4.4191 -0.8982 6 FE1 1s 0.0394 0.1904 -0.3275 0.1771 -0.6649 0.4433 -0.0522 -0.0376 -0.0350 0.0430 7 FE1 2px -0.0011 -0.0004 0.0002 -0.0177 -0.0044 0.0020 0.0022 0.0035 0.0091 -0.0113 8 FE1 2px -0.0078 -0.0031 0.0013 -0.1299 -0.0325 0.0151 0.0166 0.0264 0.0678 -0.0848 9 FE1 2px -0.0351 -0.0002 0.0031 -0.1417 -0.0324 0.0081 -0.0080 -0.0150 -0.0404 0.0565 10 FE1 2px 1.1336 -0.6354 -0.1037 2.2342 0.5293 -0.1194 0.0730 0.3690 0.1625 -0.2438 11 FE1 2px -0.1560 0.4143 -0.0492 1.0447 0.4682 -0.3721 -0.1178 -0.3242 -0.2707 0.3453 12 FE1 2pz 0.0012 0.0014 -0.0040 0.0023 -0.0160 -0.0053 0.0125 -0.0008 0.0111 0.0014 13 FE1 2pz 0.0090 0.0100 -0.0292 0.0166 -0.1175 -0.0387 0.0927 -0.0061 0.0826 0.0109 14 FE1 2pz 0.0082 0.0093 -0.0425 0.0275 -0.1378 -0.1027 -0.0669 0.0077 -0.0715 -0.0542 15 FE1 2pz -0.0103 -0.0493 1.4449 -0.5342 2.5604 2.2037 0.5187 -0.0910 -0.3338 0.3090 16 FE1 2pz -0.2850 -0.7184 0.1964 -0.5239 2.3114 -1.8838 -0.5543 0.1150 0.7589 0.2173 17 FE1 3d0 0.0040 0.0244 -0.0562 0.0238 -0.0783 0.0306 -0.1436 0.0150 -0.2289 -0.2098 18 FE1 3d0 -0.0032 0.0215 -0.0900 0.0028 0.0015 0.0291 0.1952 -0.0196 0.3198 0.3049 19 FE1 3d0 -0.2651 -0.9588 -0.5085 -0.2528 0.7699 -3.0731 -1.3007 0.2326 0.8229 -0.5711 20 FE1 3d1+ -0.0856 -0.0038 0.0047 0.0094 -0.0048 0.0025 -0.0111 -0.0210 -0.0831 0.1553 21 FE1 3d1+ -0.0873 -0.0245 0.0007 0.0500 0.0203 -0.0061 0.0551 0.0780 0.2843 -0.4347 22 FE1 3d1+ 1.4682 1.2884 -0.0615 -2.3096 -0.1140 -0.2403 -0.1298 -0.4889 -0.4776 0.6450 23 FE1 3d2+ -0.0559 -0.0826 -0.0037 -0.0048 -0.0092 -0.0040 0.0011 0.0507 0.0193 -0.0033 24 FE1 3d2+ -0.0853 -0.1023 0.0043 -0.0049 -0.0285 0.0279 -0.0254 -0.1023 -0.1272 0.1056 25 FE1 3d2+ 1.9063 2.3409 -0.0074 0.6707 0.5936 -0.3373 0.0399 -0.2994 0.1479 -0.0114 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0005 -0.0036 0.0004 -0.0030 -0.0031 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 -0.0007 0.0022 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 0.0003 0.0006 0.0005 -0.0003 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0029 0.0019 0.0004 -0.0001 0.0008 0.0009 30 FE2 1s -0.0063 0.0012 -0.0928 -0.0012 0.0119 -0.0223 0.0099 0.0016 0.0025 -0.0043 31 FE2 1s -0.0123 0.0051 -0.1954 -0.0045 0.0339 -0.0560 0.0695 0.0031 -0.0371 -0.0275 32 FE2 1s -0.0250 -0.0080 -0.3227 0.0038 0.0062 -0.0450 -0.1786 0.0081 0.1974 0.0607 33 FE2 1s 0.1342 0.3197 2.4946 0.1698 -0.7123 0.8479 1.8560 -0.1816 -1.0780 0.1421 34 FE2 1s -1.5344 -3.3568 -0.5250 -1.9985 9.8039 -8.5373 -2.5416 0.3564 4.5001 0.8297 35 FE2 1s -0.0663 -0.1943 0.0869 -0.1810 0.8628 -0.3207 -0.1603 0.0413 0.0391 -0.0238 36 FE2 2px 0.0115 -0.0098 -0.0008 0.0121 0.0028 0.0001 -0.0002 -0.0185 0.0025 -0.0026 37 FE2 2px 0.0853 -0.0729 -0.0059 0.0901 0.0207 0.0008 -0.0015 -0.1405 0.0189 -0.0197 38 FE2 2px 0.0513 -0.0311 -0.0017 0.0600 0.0109 -0.0001 0.0026 0.0950 -0.0109 0.0134 39 FE2 2px -0.7627 0.2342 0.0404 -1.8887 -0.5081 0.1304 -0.0633 -0.4373 -0.1528 0.1719 40 FE2 2px -0.9114 0.7075 0.0578 -0.6494 -0.0580 -0.0805 0.0410 0.6343 0.0618 -0.1565 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0106 0.0128 -0.0232 0.0008 0.0071 -0.0014 42 FE2 2pz -0.0002 0.0211 -0.0885 0.0197 -0.0791 0.0959 -0.1757 0.0062 0.0536 -0.0107 43 FE2 2pz -0.0074 0.0089 -0.1413 0.0094 -0.0311 -0.0143 0.0914 -0.0042 0.0016 0.0242 44 FE2 2pz 0.1016 -0.0938 3.0437 -0.3390 1.4831 0.4420 0.4323 -0.0678 -0.1868 0.2741 45 FE2 2pz -0.3821 -0.8388 -0.0556 -0.5327 2.7066 -1.9117 -0.1476 0.0707 0.3526 -0.0391 46 FE2 3d0 -0.0093 -0.0191 0.0718 -0.0181 0.1433 -0.0163 -0.1255 0.0242 -0.2829 -0.2290 47 FE2 3d0 -0.0114 -0.0040 -0.0773 0.0047 -0.0424 0.0457 0.2511 -0.0500 0.6389 0.5205 48 FE2 3d0 0.5801 0.8382 1.8525 0.1355 -1.6903 2.5107 0.4976 -0.0933 -2.1750 -0.7567 49 FE2 3d1+ -0.0001 -0.0507 0.0032 -0.0142 -0.0271 0.0281 -0.0044 -0.1972 0.0282 -0.1618 50 FE2 3d1+ 0.0281 -0.0246 0.0010 0.0413 -0.0041 0.0132 0.0199 0.6560 -0.0999 0.3952 51 FE2 3d1+ 0.0315 1.6724 -0.0935 -1.7430 0.3010 -0.6514 -0.0968 -1.0632 0.0303 -0.2769 52 FE2 3d2+ 0.0407 -0.0138 -0.0125 -0.0139 0.0436 -0.0545 -0.0119 -0.0488 -0.0145 0.2165 53 FE2 3d2+ 0.0405 0.0090 0.0028 0.0088 -0.0400 0.0531 0.0267 0.2487 0.0092 -0.4659 54 FE2 3d2+ -1.6885 0.0528 0.2357 0.0579 -0.5737 0.6256 0.0312 -0.0912 0.1098 0.3279 55 FE2 4f0 -0.0004 -0.0001 -0.0004 0.0001 -0.0020 -0.0048 0.0006 -0.0002 0.0049 0.0021 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0008 -0.0006 0.0000 0.0020 -0.0004 0.0010 57 FE2 4f2+ 0.0026 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 0.0002 -0.0007 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 0.0006 0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0600 0.0164 -0.0407 -0.0159 0.0177 -0.0167 0.0755 0.0760 0.0102 0.1646 60 H1 1s -0.9443 0.6530 -1.0261 -0.0116 0.8533 0.5825 -0.3382 -0.0744 -0.0416 -0.2788 61 H23 1s 0.0624 -0.0252 -0.0804 -0.0035 -0.0100 0.0507 0.1681 -0.0987 0.2125 -0.0118 62 H23 1s 0.7977 -0.6468 -2.1919 -0.3731 1.3033 1.6268 -0.6985 0.1479 -0.2567 0.0110 63 O1 1s -0.0469 0.0487 0.0069 0.0416 -0.0037 -0.0395 -0.0195 0.0142 -0.0129 0.0024 64 O1 1s 0.5842 -0.8048 0.0996 -0.5059 -0.1669 0.1237 -0.0209 0.1596 -0.0386 0.2101 65 O1 2px 0.0635 -0.0591 0.1492 0.0112 -0.1237 -0.1476 0.0731 0.0505 -0.0044 0.0770 66 O1 2px 0.1663 -0.1123 0.4600 0.1481 -0.3679 -0.3678 0.0037 0.0690 -0.1126 0.0039 67 O1 2px 1.4536 -1.7731 1.0172 -0.5146 -1.1358 -0.3453 0.2670 0.0570 -0.1190 -0.0682 68 O1 2pz -0.0913 0.0167 0.1133 -0.1559 0.0403 0.0645 0.0215 0.0501 0.0113 -0.0413 69 O1 2pz -0.2548 0.0555 0.2557 -0.5084 0.1181 0.0989 0.0538 0.0329 -0.0529 0.0174 70 O1 2pz -2.0264 -1.7370 -0.7505 -0.7299 1.3084 -2.1109 -0.8471 0.6000 1.7977 0.1094 71 O1 3d0 0.0034 0.0084 0.0033 0.0034 0.0031 0.0076 -0.0224 -0.0005 -0.0284 -0.0379 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0121 0.0056 0.0103 0.0235 -0.0002 -0.0048 73 O1 3d2+ 0.0012 -0.0042 0.0028 -0.0072 -0.0065 -0.0073 0.0217 0.0183 0.0097 0.0470 74 O23 1s 0.0498 -0.0514 -0.0003 -0.0289 -0.0388 -0.0625 -0.0391 -0.0066 -0.0046 -0.0254 75 O23 1s -0.6053 0.7916 0.3301 0.4847 0.2247 -0.0822 0.0058 -0.1604 0.2863 -0.0091 76 O23 2px 0.1209 0.0047 -0.1575 -0.0530 0.0981 0.1780 -0.0603 -0.0813 0.0680 -0.2188 77 O23 2px 0.2575 0.1259 -0.4679 -0.0833 0.3364 0.4434 -0.0197 0.1424 -0.0973 0.3386 78 O23 2px 1.4444 -0.4483 -1.0070 -0.4564 0.1594 1.3959 -0.2077 -0.2620 0.3306 0.1348 79 O23 2py -0.0299 -0.0528 -0.2740 -0.0209 0.2106 0.2439 -0.1556 0.1207 -0.1237 0.1566 80 O23 2py -0.0828 -0.1591 -0.8337 0.0129 0.6412 0.6845 -0.0162 -0.0146 0.1243 0.0136 81 O23 2py 0.6856 -1.7504 -2.0951 -0.6887 1.1616 1.1739 -0.4704 0.2340 -0.0017 0.1496 82 O23 2pz 0.1001 -0.0459 0.2185 0.1181 0.1732 0.1221 0.0388 -0.0506 -0.0322 0.0352 83 O23 2pz 0.2836 -0.1390 0.4947 0.3812 0.4888 0.2052 0.1050 -0.0341 -0.1201 0.0356 84 O23 2pz 0.5757 -1.0686 -2.0270 -0.3628 4.8306 -6.1367 -1.8711 -0.2648 3.2232 0.6166 85 O23 3d2- -0.0089 0.0065 0.0051 0.0126 -0.0038 -0.0148 0.0386 -0.0111 0.0499 0.0385 86 O23 3d1- 0.0057 0.0146 -0.0166 -0.0080 -0.0259 -0.0089 -0.0113 0.0377 0.0210 -0.0137 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0034 0.0134 0.0009 -0.0470 0.0082 -0.0578 -0.0310 88 O23 3d1+ -0.0100 -0.0110 -0.0076 0.0137 -0.0224 0.0061 -0.0094 -0.0134 -0.0041 -0.0134 89 O23 3d2+ -0.0148 0.0086 -0.0045 0.0093 0.0157 -0.0061 -0.0255 0.0303 -0.0444 0.0459 90 N12 1s -0.0137 0.0169 -0.0052 0.0495 0.0000 -0.0189 0.0556 0.0162 0.0751 -0.0582 91 N12 2px -0.0736 -0.0754 -0.0159 0.0499 -0.0052 -0.0901 -0.2225 0.0070 -0.1379 0.0236 92 N12 2px -0.9885 -1.3664 0.1244 -0.1568 0.2480 -0.0858 0.1778 0.2778 0.5546 -0.4815 93 N12 2py 0.0412 0.0557 -0.0285 0.0397 -0.0105 -0.1801 -0.4498 -0.0845 -0.4387 0.3094 94 N12 2py 1.0423 0.5097 0.1869 -0.2398 0.8966 -0.5348 0.1943 0.0776 0.6814 -0.3693 95 N12 2pz -0.0695 0.0087 -0.0270 0.0869 -0.0381 -0.0658 -0.2323 -0.0873 -0.2548 0.2321 96 N12 2pz -0.3358 -0.2998 -0.0582 0.4522 -0.1305 0.8146 0.8023 0.1280 0.5206 -0.2453 97 N3 1s 0.0111 -0.0212 -0.0048 -0.0459 -0.0197 -0.0076 0.0080 -0.0218 -0.0352 0.0553 98 N3 2px 0.0193 0.0385 0.0156 0.0204 0.0070 0.0857 0.1360 -0.0728 -0.0691 0.1765 99 N3 2px 0.6014 0.3419 -0.1510 0.0639 -0.2994 0.2296 0.1151 0.1215 0.0958 -0.3272 100 N3 2pz 0.0560 0.0003 -0.0353 -0.0789 0.0010 -0.0972 -0.1085 0.1513 0.1872 -0.3065 101 N3 2pz 0.2193 0.6304 -0.0182 -0.2592 0.0340 0.3006 0.3412 -0.3507 -0.3119 0.6534 102 N45 1s -0.0239 0.0400 0.0238 -0.0264 0.0089 -0.0170 0.0759 -0.0890 -0.0460 -0.0194 103 N45 2px 0.0243 0.0357 0.0836 -0.0416 -0.0788 0.1130 -0.3105 0.0143 0.1679 -0.0002 104 N45 2px 0.7318 0.1453 -0.2267 -0.2137 -0.2688 0.0501 0.3681 -0.7271 -0.5057 -0.3141 105 N45 2py -0.0284 0.0457 0.1606 0.0312 -0.1455 0.2367 -0.5265 0.4913 0.2695 0.1471 106 N45 2py -0.3868 -0.1911 -0.1357 0.2709 -1.0938 0.8998 0.7055 -0.5452 -0.8936 -0.2124 107 N45 2pz 0.0198 -0.0783 -0.1017 -0.0005 -0.0003 -0.0385 0.2874 -0.3186 -0.2342 -0.0735 108 N45 2pz -0.0398 0.0085 0.5737 0.3346 -0.6155 0.8009 -0.6463 0.6705 0.0842 0.0046 109 N6 1s 0.0277 -0.0361 0.0103 0.0244 -0.0006 0.0037 0.0426 0.0833 -0.0363 0.0016 110 N6 2px -0.0504 0.0083 -0.0839 -0.0249 0.0363 -0.0838 0.3364 0.4060 -0.2388 0.0119 111 N6 2px -0.1869 -0.5335 0.1367 -0.0606 0.3275 -0.2018 -0.4357 -0.7463 0.5759 0.1680 112 N6 2pz -0.0140 0.0862 -0.0468 -0.0272 0.0143 -0.0366 0.1550 0.2989 -0.1253 -0.0505 113 N6 2pz 0.3102 0.3315 0.2325 -0.3274 -0.1734 0.1579 -0.3911 -0.6627 0.0870 -0.0698 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8341 0.8896 0.9949 1.0854 1.1538 1.1797 1.2085 1.2140 1.2471 1.2693 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 -0.0015 0.0018 -0.0018 0.0145 -0.0041 -0.0040 -0.0393 -0.0003 0.0153 2 FE1 1s 0.0477 0.0330 0.0107 -0.0059 0.0385 -0.0077 -0.0074 -0.0969 -0.0033 0.0348 3 FE1 1s -0.2573 -0.1687 -0.0234 0.0021 0.0359 -0.0171 -0.0215 -0.1047 0.0099 0.0548 4 FE1 1s 1.3141 1.1844 0.1362 0.0127 -0.9321 -0.0518 0.1780 0.9695 0.0444 -0.2013 5 FE1 1s -2.6342 -3.8282 -0.3805 0.0007 -1.5625 -0.1870 -0.1902 1.6836 0.2500 -1.0999 6 FE1 1s 0.1039 0.0711 -0.0065 -0.0087 0.1427 -0.1385 0.0068 -0.1850 -0.0218 -0.0814 7 FE1 2px 0.0041 -0.0127 -0.0007 0.0027 0.0009 -0.0005 0.0053 -0.0013 0.0002 -0.0046 8 FE1 2px 0.0306 -0.0955 -0.0053 0.0201 0.0070 -0.0035 0.0405 -0.0096 0.0019 -0.0349 9 FE1 2px -0.0040 0.0465 0.0002 -0.0089 0.0006 -0.0116 -0.0248 0.0103 0.0074 0.0295 10 FE1 2px -0.1431 0.1050 0.2185 0.1313 -0.1170 0.3544 -0.1920 -0.1320 0.0593 0.0517 11 FE1 2px -0.1598 0.4444 -0.1365 0.0324 0.0616 -0.2430 0.2205 0.1490 -0.2097 -0.1077 12 FE1 2pz 0.0148 0.0126 0.0020 -0.0002 -0.0002 0.0040 0.0014 0.0034 -0.0026 -0.0016 13 FE1 2pz 0.1106 0.0943 0.0151 -0.0019 -0.0014 0.0308 0.0105 0.0259 -0.0195 -0.0124 14 FE1 2pz 0.0165 -0.0193 -0.0054 0.0020 -0.0141 -0.0074 0.0009 0.0487 0.0120 -0.0201 15 FE1 2pz -0.8882 -0.5944 -0.0763 -0.0254 0.7443 -0.1769 -0.1578 -1.3694 0.0077 0.4884 16 FE1 2pz -0.2479 0.1347 0.0245 0.0197 0.1493 0.2174 -0.0281 -0.2117 -0.0983 0.1931 17 FE1 3d0 0.2305 0.0473 0.0038 -0.0056 0.0210 -0.0776 -0.0357 -0.3490 -0.0086 0.1167 18 FE1 3d0 -0.3644 -0.0848 -0.0066 0.0137 -0.1498 0.1577 0.0872 0.8559 0.0232 -0.2926 19 FE1 3d0 1.5250 1.0891 0.1487 0.0107 0.3664 0.3966 -0.0065 -0.4188 -0.2500 0.1883 20 FE1 3d1+ 0.0381 -0.0185 0.3014 -0.1009 -0.0898 0.2626 -0.0502 -0.0580 -0.1456 -0.0030 21 FE1 3d1+ -0.0332 -0.0795 -0.6203 0.1784 0.2091 -0.6031 0.0744 0.1331 0.3399 0.0557 22 FE1 3d1+ 0.0067 0.4623 0.7588 -0.3437 0.0431 -0.0706 0.2801 0.0753 0.0787 0.3548 23 FE1 3d2+ 0.0393 -0.1070 0.3990 -0.2461 0.0854 -0.2265 0.0416 0.0617 0.1428 0.1008 24 FE1 3d2+ -0.1071 0.2890 -0.8359 0.5571 -0.1941 0.5095 -0.0739 -0.1320 -0.3587 -0.2976 25 FE1 3d2+ 0.2227 -0.2153 1.1318 -0.7156 0.1188 -0.2453 0.1486 0.0599 0.4896 0.7698 26 FE1 4f0 0.0037 0.0019 0.0003 0.0001 -0.0024 0.0009 0.0009 0.0063 -0.0001 -0.0019 27 FE1 4f1+ 0.0010 -0.0007 0.0010 0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 0.0004 28 FE1 4f2+ 0.0005 -0.0015 0.0019 0.0008 -0.0009 0.0028 0.0014 -0.0010 -0.0020 -0.0016 29 FE1 4f3+ -0.0006 0.0002 -0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0003 0.0019 30 FE2 1s 0.0151 0.0157 0.0033 0.0008 -0.0067 0.0129 0.0076 0.0536 -0.0003 -0.0155 31 FE2 1s 0.0344 0.0296 0.0085 0.0023 -0.0182 0.0377 0.0215 0.1588 0.0053 -0.0356 32 FE2 1s 0.0587 0.0868 0.0088 0.0010 -0.0048 0.0155 0.0099 0.0429 -0.0301 -0.0630 33 FE2 1s -1.0494 -0.8646 -0.1258 -0.0153 -0.5929 -0.6141 -0.0994 -0.6367 0.2658 0.3993 34 FE2 1s 2.5374 3.6523 0.3947 0.0061 1.1157 0.0812 0.1474 -1.9653 -0.3945 1.0208 35 FE2 1s -0.1045 -0.0439 0.0009 0.0076 0.0758 0.1943 0.0004 0.2487 0.0626 0.1141 36 FE2 2px 0.0022 -0.0066 0.0064 0.0041 -0.0005 0.0022 0.0065 -0.0006 -0.0037 -0.0053 37 FE2 2px 0.0165 -0.0505 0.0490 0.0312 -0.0038 0.0168 0.0501 -0.0048 -0.0285 -0.0409 38 FE2 2px -0.0129 0.0381 -0.0274 -0.0478 0.0004 -0.0061 -0.0423 0.0001 0.0311 0.0287 39 FE2 2px 0.0857 -0.0486 -0.0929 0.4438 -0.0328 0.1038 -0.0665 -0.0571 0.1589 0.0648 40 FE2 2px -0.1676 0.1972 -0.1964 -0.2785 0.0285 -0.1265 -0.1811 0.1226 -0.4723 0.0356 41 FE2 2pz 0.0091 0.0052 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz 0.0692 0.0394 0.0035 0.0003 -0.0242 -0.0010 0.0006 0.0138 0.0021 -0.0002 43 FE2 2pz -0.0452 -0.0141 -0.0009 0.0011 -0.0058 0.0141 0.0098 0.0696 -0.0061 -0.0376 44 FE2 2pz -0.6617 -0.3999 -0.0543 -0.0193 0.0530 -0.5181 -0.1518 -1.4546 0.0965 0.6263 45 FE2 2pz 0.3803 0.5471 0.0532 0.0019 0.2417 0.1601 0.0323 -0.0010 0.1472 0.4579 46 FE2 3d0 0.1748 0.0250 0.0074 0.0039 -0.1465 0.0174 0.0238 0.2057 -0.0085 -0.0882 47 FE2 3d0 -0.3950 -0.0432 -0.0170 -0.0111 0.3520 -0.0931 -0.0716 -0.6613 0.0209 0.2800 48 FE2 3d0 -0.6481 -1.2908 -0.1334 -0.0085 -0.1653 -0.1572 -0.1013 -0.1379 -0.0766 -0.4255 49 FE2 3d1+ -0.1547 0.1709 -0.0901 -0.3918 -0.0423 0.1080 -0.0070 -0.0425 0.0590 0.0563 50 FE2 3d1+ 0.3235 -0.3554 0.1769 0.9506 0.0976 -0.2544 -0.0030 0.1112 -0.1823 -0.1475 51 FE2 3d1+ -0.3667 0.6737 0.2431 -0.3130 -0.0152 0.0873 0.5810 -0.0735 0.2976 0.3964 52 FE2 3d2+ 0.2596 -0.2604 -0.2337 -0.2226 -0.0127 0.0199 -0.0932 -0.0083 0.0351 0.0022 53 FE2 3d2+ -0.6268 0.6855 0.5429 0.5316 0.0327 -0.0556 0.2363 0.0332 -0.1334 -0.0084 54 FE2 3d2+ 0.8148 -1.3574 -0.4886 -0.1447 -0.0324 0.0265 -0.8615 -0.0110 -0.0572 -0.0875 55 FE2 4f0 -0.0002 0.0016 0.0004 0.0005 -0.0022 0.0016 0.0014 0.0081 0.0000 -0.0028 56 FE2 4f1+ -0.0001 0.0008 0.0016 -0.0034 -0.0005 0.0014 0.0009 -0.0004 -0.0021 0.0025 57 FE2 4f2+ -0.0008 0.0017 -0.0014 -0.0027 0.0005 -0.0020 -0.0029 0.0008 -0.0003 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0008 0.0008 0.0043 0.0007 -0.0016 59 H1 1s -0.0300 0.1350 0.1029 0.2334 -0.7951 0.1656 -0.3244 -0.2776 0.6184 0.3876 60 H1 1s -0.0989 0.0497 -0.3895 -0.6670 1.5359 -0.5617 0.6917 0.5897 -1.3140 -0.8752 61 H23 1s -0.0284 -0.1103 -0.0710 -0.2217 -1.1653 -0.9224 0.3442 0.1422 -0.5278 -0.2481 62 H23 1s 0.1573 -0.1435 0.3510 0.6486 2.0289 2.0412 -0.7334 -0.4949 0.9749 0.4990 63 O1 1s 0.0032 0.0144 0.0385 0.1224 -0.0251 0.0657 -0.0165 -0.0324 0.0105 0.0126 64 O1 1s -0.1256 0.0969 -0.0014 0.0483 -0.2072 -0.0114 -0.0592 -0.0936 0.2426 0.0516 65 O1 2px 0.0235 -0.0047 0.0650 0.0354 0.2514 0.0018 0.0384 0.1012 -0.2655 -0.0931 66 O1 2px 0.0482 0.0258 0.0987 0.3252 -0.2716 0.2163 -0.0152 -0.1337 0.0928 0.0105 67 O1 2px 0.1144 -0.0727 0.2961 0.6965 -0.9354 0.5665 -0.4003 -0.5191 0.8914 0.4441 68 O1 2pz -0.0083 -0.0020 0.1019 0.0829 0.0064 -0.0618 0.0699 0.1201 0.0301 -0.1488 69 O1 2pz -0.1260 -0.1421 -0.0179 0.1508 0.1351 -0.2210 -0.0416 -0.1682 0.0345 0.3309 70 O1 2pz 1.4734 0.8504 -0.4810 0.1469 0.2729 0.2512 -0.3211 -0.5045 -0.2217 -0.3960 71 O1 3d0 -0.0004 0.0167 -0.0221 0.0155 0.0430 -0.0160 0.0219 0.0061 -0.0665 -0.0395 72 O1 3d1+ -0.0167 -0.0185 0.0194 0.0520 0.0311 -0.0690 0.0138 -0.0157 0.0250 0.0203 73 O1 3d2+ -0.0101 0.0174 0.0278 0.0493 -0.1109 0.0302 -0.0563 -0.0339 0.0758 0.0529 74 O23 1s 0.0159 -0.0003 -0.0395 -0.1204 0.0192 -0.0870 0.0151 0.0220 0.0057 0.0144 75 O23 1s -0.1723 -0.2086 -0.0048 -0.0388 -0.3596 -0.2149 0.0527 -0.0130 -0.2459 -0.0164 76 O23 2px -0.0827 0.0254 -0.1284 0.1089 -0.1858 -0.2023 -0.0354 0.0227 -0.0057 0.0325 77 O23 2px 0.0051 0.0131 0.1800 0.0155 0.1159 0.2538 -0.0112 -0.0315 -0.1292 -0.1025 78 O23 2px 0.6676 -1.3687 0.6978 0.0857 0.5082 0.8537 -0.5053 -0.3193 0.9316 0.7404 79 O23 2py 0.0869 -0.0665 0.1530 -0.0163 -0.3541 -0.2317 0.0512 0.0033 -0.2075 -0.0084 80 O23 2py -0.1900 -0.0238 0.0082 0.3637 0.1941 0.4349 0.0115 -0.0838 0.0080 -0.1024 81 O23 2py -0.5011 0.7274 -0.0826 0.7401 0.9747 1.0430 -0.1648 -0.1615 0.4478 0.0127 82 O23 2pz 0.0337 0.0128 -0.0929 -0.0843 -0.0802 0.1084 -0.0387 0.2014 -0.0759 -0.1346 83 O23 2pz -0.3226 -0.2072 -0.0292 -0.1507 0.0586 0.1536 -0.0654 -0.5577 0.0811 0.2898 84 O23 2pz 2.3335 3.7013 0.9672 -0.1483 0.8087 -0.1019 0.6253 -0.6758 -0.2726 0.8480 85 O23 3d2- -0.0003 -0.0390 0.0164 -0.0492 -0.1356 -0.1169 0.0466 0.0279 -0.0637 -0.0307 86 O23 3d1- 0.0420 -0.0055 -0.0188 0.0631 0.0011 -0.0327 0.0160 0.0684 0.0117 -0.0305 87 O23 3d0 0.0478 -0.0175 0.0197 -0.0158 0.0604 0.0480 -0.0283 -0.0454 0.0552 0.0401 88 O23 3d1+ -0.0090 0.0303 0.0814 -0.0045 0.0025 -0.0241 0.0178 0.0452 0.0128 -0.0061 89 O23 3d2+ 0.0565 -0.0369 0.0766 0.0091 0.0810 0.0602 -0.0420 -0.0069 0.0197 0.0238 90 N12 1s 0.0819 0.0115 0.0105 -0.0041 0.0005 0.0126 -0.0017 0.0006 0.0035 0.0058 91 N12 2px -0.2781 -0.1214 -0.1650 0.0967 0.0890 -0.2633 -0.2462 0.0057 0.1245 0.1792 92 N12 2px 0.4345 0.1282 -0.2080 0.1179 0.1260 0.0988 0.1101 -0.1337 -0.1777 -0.2259 93 N12 2py -0.5146 -0.1167 0.0605 -0.0831 0.0301 -0.0992 0.2272 -0.1819 -0.0894 -0.1606 94 N12 2py 0.8167 0.4033 0.3995 -0.1709 0.2652 0.0682 -0.0921 -0.1526 0.2528 0.4710 95 N12 2pz -0.3010 -0.0553 -0.1111 0.0315 -0.0901 -0.0653 -0.0597 0.3062 0.1129 0.0398 96 N12 2pz 0.4891 0.0954 -0.0345 0.0185 -0.0296 -0.1036 -0.0113 -0.1387 0.0584 -0.1109 97 N3 1s 0.0222 0.0733 -0.0030 0.0032 0.0076 -0.0180 0.0082 0.0110 0.0004 -0.0055 98 N3 2px 0.1149 0.2771 0.0901 -0.0294 -0.1066 0.2097 0.0843 0.0455 -0.2567 -0.1851 99 N3 2px -0.2506 -0.4474 0.0991 -0.0837 -0.0230 -0.2769 -0.0196 0.1335 0.3766 0.1999 100 N3 2pz -0.1751 -0.4457 0.0678 -0.0002 -0.1805 0.3837 -0.0387 -0.0837 -0.2183 -0.0933 101 N3 2pz 0.2425 0.8022 0.0844 -0.0594 0.1207 -0.4433 0.1797 0.1695 0.1496 0.0814 102 N45 1s -0.0117 -0.0525 0.0099 0.0170 0.0013 0.0014 0.0024 -0.0059 0.0185 0.0043 103 N45 2px 0.0090 0.1745 0.0023 -0.0563 0.0272 -0.1015 -0.7501 0.4102 -0.6152 0.6408 104 N45 2px -0.3069 -0.0532 0.0701 -0.0428 -0.0394 0.1491 0.8636 -0.2086 0.6689 -0.6413 105 N45 2py 0.1195 0.1673 -0.1998 -0.2206 -0.0699 0.2843 0.6722 0.2202 0.2849 0.2287 106 N45 2py -0.0107 -0.9934 -0.1212 0.1156 -0.0170 -0.0523 -0.7559 0.0354 -0.1112 -0.3723 107 N45 2pz -0.0078 -0.2535 0.0198 0.2205 0.0055 0.2633 0.4038 0.5589 0.0991 0.7343 108 N45 2pz 0.1380 0.0553 -0.0793 -0.0886 0.0574 -0.2745 -0.4207 -0.5397 -0.3744 -0.9148 109 N6 1s -0.0249 0.0092 -0.0144 -0.0172 0.0008 -0.0024 -0.0079 0.0032 -0.0100 0.0048 110 N6 2px -0.1250 0.0223 -0.1995 -0.2223 -0.0150 -0.0162 0.1769 -0.1713 -0.2685 0.2998 111 N6 2px 0.3514 -0.0182 0.0290 0.0814 -0.0065 0.0671 -0.1713 -0.0771 0.3514 -0.2189 112 N6 2pz -0.0980 0.0530 -0.0338 -0.2226 0.0193 0.0676 -0.3916 0.2773 0.3065 -0.3066 113 N6 2pz 0.1052 0.0139 0.0941 0.0871 0.0012 -0.0194 0.3998 -0.3321 -0.1427 0.2369 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2997 1.3208 1.3277 1.3883 1.4155 1.4430 1.4604 1.6375 2.1289 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0372 -0.0043 0.0013 -0.0030 -0.0070 0.0000 -0.0055 0.0014 0.0228 -0.0355 2 FE1 1s -0.0942 -0.0071 -0.0080 0.0129 -0.0259 -0.0024 -0.0431 0.0094 0.0116 -0.1469 3 FE1 1s -0.0902 -0.0288 0.0568 -0.1056 0.0211 0.0135 0.1441 -0.0274 0.3049 0.1498 4 FE1 1s 0.2578 0.1345 -0.3269 0.5839 -0.0346 -0.0341 -0.7490 0.1395 -2.0186 -0.5258 5 FE1 1s 2.5636 0.3714 0.0350 0.2171 0.6175 0.1092 4.5244 -0.9346 0.8256 -3.7854 6 FE1 1s 0.2496 0.0546 -0.1401 0.2289 0.0651 -0.0007 0.1732 -0.0312 0.1162 -0.3987 7 FE1 2px 0.0006 -0.0002 -0.0083 -0.0026 0.0100 0.0373 -0.0025 0.0092 0.0004 -0.0007 8 FE1 2px 0.0043 -0.0019 -0.0637 -0.0202 0.0764 0.2865 -0.0190 0.0705 0.0034 -0.0052 9 FE1 2px -0.0032 0.0229 0.0790 0.0228 -0.0530 -0.2483 0.0237 -0.0175 -0.0032 0.0064 10 FE1 2px 0.0948 -0.1545 -0.3976 -0.0863 0.0089 0.7039 -0.2496 -1.0404 0.0173 -0.0162 11 FE1 2px -0.1471 -0.4108 0.1973 0.0861 -0.2325 0.1026 0.0212 0.2155 -0.0172 0.0039 12 FE1 2pz -0.0009 -0.0002 0.0018 -0.0032 -0.0040 0.0013 0.0149 -0.0018 0.0183 -0.0135 13 FE1 2pz -0.0068 -0.0018 0.0137 -0.0244 -0.0306 0.0104 0.1146 -0.0142 0.1425 -0.1065 14 FE1 2pz 0.0662 0.0120 -0.0210 0.0391 0.0293 -0.0072 -0.0633 0.0062 -0.2091 0.0950 15 FE1 2pz -0.9314 -0.1767 0.1748 -0.3716 -0.0108 0.0393 0.3120 -0.0522 1.3010 0.8855 16 FE1 2pz -0.5082 -0.1539 0.3481 -0.5996 -0.1811 -0.0211 -0.8631 0.1651 -0.2513 1.1961 17 FE1 3d0 -0.2593 -0.0435 0.0429 -0.0797 -0.0358 -0.0108 -0.2080 0.0382 0.0859 0.0353 18 FE1 3d0 0.6446 0.1102 -0.1007 0.1935 0.0848 0.0264 0.5440 -0.1006 -0.1760 -0.1922 19 FE1 3d0 -0.6541 -0.1940 0.4310 -0.7438 -0.2877 0.0122 -0.8218 0.1760 -1.1987 -0.0634 20 FE1 3d1+ 0.0139 -0.2163 -0.1573 -0.0247 0.2485 0.0199 -0.0182 0.0409 0.0040 -0.0002 21 FE1 3d1+ -0.0190 0.5494 0.4854 0.1266 -0.5235 -0.3956 0.0879 -0.0248 -0.0094 0.0015 22 FE1 3d1+ 0.2302 -0.6349 0.1897 -0.0847 0.3646 -0.1004 0.0408 0.6921 -0.0111 0.0163 23 FE1 3d2+ 0.0612 0.0495 0.0123 -0.0643 -0.1546 -0.0026 0.0155 0.0393 -0.0036 0.0001 24 FE1 3d2+ -0.1699 -0.1684 -0.0681 0.1340 0.3406 0.2496 -0.0709 -0.1638 0.0089 -0.0009 25 FE1 3d2+ 0.5059 -0.6082 0.4501 0.1178 -0.1598 -0.2683 -0.0650 -0.3787 -0.0019 0.0018 26 FE1 4f0 0.0040 0.0002 -0.0003 0.0001 0.0003 0.0012 0.0129 -0.0020 0.0083 -0.0089 27 FE1 4f1+ -0.0005 -0.0002 0.0037 0.0032 -0.0039 -0.0117 0.0004 -0.0055 0.0001 0.0002 28 FE1 4f2+ -0.0007 -0.0001 0.0028 0.0024 0.0031 0.0129 -0.0026 -0.0067 0.0004 -0.0001 29 FE1 4f3+ -0.0040 -0.0001 -0.0001 -0.0009 0.0012 0.0008 0.0088 -0.0015 0.0069 -0.0048 30 FE2 1s 0.0327 0.0069 -0.0092 0.0163 -0.0028 -0.0012 -0.0095 0.0033 0.0347 -0.1797 31 FE2 1s 0.0779 0.0189 -0.0298 0.0508 -0.0038 -0.0010 -0.0083 0.0061 0.0754 -0.7093 32 FE2 1s 0.1177 0.0130 0.0036 0.0030 -0.0265 -0.0151 -0.1167 0.0229 0.1847 0.5630 33 FE2 1s -0.6906 -0.0461 -0.1717 0.2472 0.2869 0.0675 0.7095 -0.1674 -1.2174 -0.0706 34 FE2 1s -2.3969 -0.4254 0.2214 -0.6294 -0.6934 -0.1147 -4.4717 0.9298 -0.6503 4.3297 35 FE2 1s -0.2961 -0.0442 0.0794 -0.1371 -0.0433 0.0000 -0.1947 0.0346 0.0427 0.2914 36 FE2 2px -0.0027 0.0042 -0.0075 -0.0045 0.0077 0.0432 -0.0025 0.0125 0.0009 0.0026 37 FE2 2px -0.0206 0.0328 -0.0584 -0.0352 0.0597 0.3369 -0.0195 0.0982 0.0071 0.0208 38 FE2 2px 0.0169 -0.0438 0.0692 0.0457 -0.0577 -0.3221 0.0089 -0.1568 -0.0068 -0.0258 39 FE2 2px 0.0958 0.1719 -0.1192 -0.1192 0.0912 0.2223 0.1944 1.2634 -0.0093 0.0220 40 FE2 2px -0.1250 0.0787 0.0738 0.0869 0.1492 0.1732 -0.0460 -0.0835 0.0076 0.0127 41 FE2 2pz 0.0001 -0.0001 0.0004 -0.0009 0.0022 0.0018 0.0213 -0.0042 -0.0237 0.1241 42 FE2 2pz 0.0004 -0.0005 0.0035 -0.0069 0.0170 0.0137 0.1664 -0.0326 -0.1866 0.9977 43 FE2 2pz 0.0755 0.0123 -0.0119 0.0247 -0.0168 -0.0140 -0.1413 0.0295 0.2747 -1.2628 44 FE2 2pz -1.1366 -0.1792 0.0588 -0.1975 0.1287 0.0577 0.2415 -0.0620 -0.9172 1.6469 45 FE2 2pz -1.0493 -0.1151 -0.0290 -0.0224 -0.0969 -0.0092 -0.9293 0.1839 -0.0446 1.1000 46 FE2 3d0 0.1832 0.0253 -0.0111 0.0245 0.0112 0.0076 0.1619 -0.0274 0.0584 -0.0205 47 FE2 3d0 -0.5841 -0.0842 0.0388 -0.0876 -0.0330 -0.0191 -0.4784 0.0815 -0.1259 0.1013 48 FE2 3d0 1.0756 0.1139 0.0661 -0.0249 0.1290 -0.0258 0.8238 -0.1767 -0.7158 0.0568 49 FE2 3d1+ 0.0445 -0.0254 0.0530 0.0387 0.0109 -0.0436 -0.0014 -0.0244 -0.0004 -0.0005 50 FE2 3d1+ -0.1195 0.1269 -0.2172 -0.1560 0.0092 0.3355 0.0211 0.2967 0.0017 0.0022 51 FE2 3d1+ 0.2283 -0.3068 0.0000 -0.1736 0.1762 -0.1544 0.0473 0.6967 -0.0208 0.0231 52 FE2 3d2+ 0.0209 0.0307 -0.0387 -0.0066 -0.0595 -0.0093 0.0050 -0.0474 0.0000 -0.0031 53 FE2 3d2+ -0.0673 -0.0588 0.0787 -0.0108 0.2106 0.1696 -0.0095 0.2801 -0.0005 0.0105 54 FE2 3d2+ -0.0269 0.5682 0.2845 0.3780 -0.3657 -0.3979 0.1894 0.0606 0.0180 -0.0150 55 FE2 4f0 0.0061 0.0006 -0.0001 0.0004 0.0017 0.0012 0.0162 -0.0028 -0.0097 -0.0005 56 FE2 4f1+ 0.0005 -0.0025 0.0037 0.0027 0.0011 -0.0138 -0.0001 -0.0056 -0.0001 0.0001 57 FE2 4f2+ 0.0009 -0.0018 -0.0048 -0.0026 -0.0040 -0.0094 -0.0016 -0.0160 0.0000 -0.0007 58 FE2 4f3+ 0.0024 0.0005 -0.0013 0.0025 -0.0011 -0.0012 -0.0107 0.0019 0.0078 -0.0092 59 H1 1s 0.1937 0.2225 0.0766 0.0921 -0.1908 -0.2291 0.0146 -0.0966 0.2972 0.0358 60 H1 1s -0.4751 -0.4906 0.3384 -0.1811 0.2819 -0.7058 0.0232 -0.0750 1.0362 0.1317 61 H23 1s -0.4696 -0.2495 -0.1307 -0.0205 0.2208 0.2301 -0.0653 0.1096 0.5932 0.0721 62 H23 1s 1.1374 0.4878 0.0260 -0.4020 -0.5957 0.6726 0.0892 0.0936 2.0837 0.2342 63 O1 1s -0.0009 -0.0067 -0.1224 -0.0412 0.0506 0.0592 -0.0463 0.0043 -0.2915 -0.2559 64 O1 1s 0.0504 0.1412 0.0025 -0.0789 -0.0390 0.1830 -0.0591 0.0503 -0.2020 -0.4677 65 O1 2px -0.0416 -0.1738 0.1219 0.0280 0.0572 -0.7109 0.0447 -0.1684 0.5257 0.0663 66 O1 2px -0.0082 0.0767 -0.5281 -0.1063 0.1858 1.5262 -0.1122 0.3891 -1.6222 -0.1021 67 O1 2px 0.4277 0.3649 -0.2702 -0.0676 -0.0962 0.1284 0.0052 -0.0321 -0.7807 -0.0556 68 O1 2pz 0.1722 -0.0884 -0.0936 0.1135 -0.2095 0.1474 -0.6498 -0.6670 0.0044 0.0521 69 O1 2pz -0.4122 0.3175 0.2759 -0.2847 0.2104 -0.2817 1.1515 1.3306 -0.0049 -0.0344 70 O1 2pz -0.6227 0.0591 -0.2077 0.2570 -0.4798 0.0992 -1.4734 -0.1836 -0.2083 0.5231 71 O1 3d0 -0.0340 -0.0284 0.0112 -0.0060 0.0355 0.0517 -0.0206 0.0218 -0.0083 -0.2472 72 O1 3d1+ -0.0292 0.0320 0.0254 -0.0171 -0.0296 -0.0162 0.0674 0.1107 0.0014 -0.1313 73 O1 3d2+ 0.0292 0.0157 0.0220 0.0225 -0.0108 -0.0720 0.0057 -0.0217 0.0574 -0.1155 74 O23 1s -0.0414 0.0048 0.1024 0.0806 -0.0154 -0.0573 -0.0586 0.0084 -0.5743 -0.5038 75 O23 1s -0.1154 -0.1681 0.0435 0.0120 0.0633 -0.1818 -0.0985 -0.0252 -0.3839 -0.9132 76 O23 2px -0.0547 -0.0920 -0.9500 -0.4982 -0.0962 -0.6425 0.0160 -0.0715 -0.5349 -0.0636 77 O23 2px 0.0357 0.0003 1.3883 0.6856 0.2393 1.0737 -0.0419 0.1388 1.6435 0.0973 78 O23 2px 0.7447 0.3701 -0.3956 -0.0709 -0.5727 -0.7751 0.1531 -0.2749 0.7925 0.0167 79 O23 2py -0.1997 -0.1474 0.5940 0.4800 0.2384 -0.4438 -0.0292 -0.1634 -0.9057 -0.1099 80 O23 2py 0.2111 0.0575 -1.1837 -0.9118 -0.1970 1.1172 0.0042 0.4070 2.8099 0.1692 81 O23 2py 0.2091 0.2331 -0.0818 -0.0574 0.0978 0.5762 -0.0369 0.1361 1.3599 0.0770 82 O23 2pz 0.3459 0.2074 -0.0476 0.2144 0.0438 -0.3084 -0.8827 0.9444 -0.0016 0.1075 83 O23 2pz -0.7841 -0.5727 0.0510 -0.4153 0.0641 0.5610 1.4604 -1.8136 0.0237 -0.0927 84 O23 2pz -0.6655 -0.2438 0.0370 -0.1635 -0.2031 -0.2462 -2.9718 1.1233 -0.4598 1.0672 85 O23 3d2- -0.0495 -0.0318 -0.0818 -0.0445 0.0134 0.0629 -0.0062 0.0323 0.0958 -0.1881 86 O23 3d1- 0.0446 0.0517 0.0196 0.0151 -0.0405 -0.0288 -0.0479 0.1344 -0.0119 0.2223 87 O23 3d0 0.0284 0.0227 0.0052 -0.0215 -0.0427 -0.0539 -0.0220 -0.0137 -0.0191 -0.4827 88 O23 3d1+ 0.0335 0.0074 0.0004 -0.0062 -0.0403 -0.0131 -0.0324 0.0353 -0.0069 0.1122 89 O23 3d2+ 0.0336 -0.0179 -0.0827 -0.0510 -0.0036 -0.0369 0.0026 0.0094 -0.0559 0.1184 90 N12 1s 0.0072 0.0120 0.0006 0.0190 0.0120 -0.0101 0.0024 -0.0095 -0.0127 -0.0002 91 N12 2px 0.1859 -0.9613 -0.1255 0.4494 -0.4542 0.1053 0.0997 0.2597 0.0645 0.0057 92 N12 2px -0.4105 1.1329 0.0172 -0.4897 0.4250 -0.2009 -0.1305 -0.0436 -0.2030 0.0448 93 N12 2py -0.1746 0.6580 -0.3191 0.3549 -0.0934 -0.0443 0.0422 -0.0788 0.1248 0.0075 94 N12 2py 0.0550 -0.6317 0.5040 -0.2907 -0.0192 0.0066 -0.2332 -0.1385 -0.3688 0.0857 95 N12 2pz 0.0538 -0.1451 0.5495 -0.9705 0.0717 0.0161 -0.2307 -0.0057 -0.0335 0.0096 96 N12 2pz 0.1346 0.4072 -0.8111 1.2079 -0.1193 -0.0383 0.0388 -0.1677 0.2957 0.0702 97 N3 1s -0.0015 -0.0086 -0.0139 0.0001 -0.0015 0.0114 0.0018 0.0079 -0.0054 0.0000 98 N3 2px -0.1753 0.0114 0.0798 -0.1047 -0.7207 0.0223 0.0870 0.0942 -0.1026 -0.0068 99 N3 2px 0.3410 0.1636 0.0654 0.1399 0.5161 -0.1211 0.0123 -0.2241 0.2340 -0.0465 100 N3 2pz -0.0794 -0.0036 0.1014 -0.0542 -0.2332 -0.0338 -0.0124 0.0269 -0.0086 0.0015 101 N3 2pz 0.1477 -0.1519 -0.1392 0.3074 0.3427 0.0169 -0.0485 0.1904 0.1387 0.0466 102 N45 1s -0.0107 -0.0009 0.0096 0.0080 -0.0016 -0.0124 0.0050 0.0005 -0.0097 -0.0038 103 N45 2px -0.0765 0.2969 -0.0540 0.0665 -0.0426 0.1362 -0.0429 -0.1044 0.0601 -0.0644 104 N45 2px 0.2729 -0.5102 -0.0715 -0.1414 0.1182 -0.1510 0.0800 -0.0854 -0.1451 -0.1157 105 N45 2py -0.2024 -0.1626 -0.0991 0.0180 0.0080 -0.0219 -0.0320 0.0366 0.0945 -0.1115 106 N45 2py 0.4820 0.3987 0.2469 0.1960 -0.0807 -0.1387 0.2907 0.0237 -0.2189 -0.2077 107 N45 2pz -0.4906 -0.0135 -0.0697 0.1595 -0.0192 -0.0086 -0.1147 0.0037 0.0123 0.0894 108 N45 2pz 0.8295 0.1105 0.1377 -0.0856 -0.0203 0.0422 -0.0764 -0.1568 -0.2314 -0.0545 109 N6 1s -0.0101 0.0005 -0.0101 -0.0050 0.0045 0.0122 -0.0012 -0.0021 -0.0042 -0.0012 110 N6 2px 0.2849 0.0200 -0.0282 -0.0715 -0.0228 0.0391 -0.0038 -0.0311 -0.0585 0.0677 111 N6 2px -0.3755 -0.0085 0.1180 0.1099 -0.0553 -0.1620 -0.0613 0.0597 0.1329 0.1058 112 N6 2pz -0.4781 -0.0189 -0.0770 0.0624 0.0564 0.0140 -0.0442 0.0139 0.0103 0.0441 113 N6 2pz 0.7406 -0.0115 0.0311 -0.1367 -0.0738 -0.1089 -0.0149 0.1920 -0.1315 -0.0210 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2001 2.2392 2.2436 2.3165 2.4363 2.4668 2.4857 2.5586 2.6736 2.7057 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0010 -0.1052 -0.0176 -0.0024 -0.0028 -0.1522 -0.1595 0.0046 -0.0003 -0.0376 2 FE1 1s 0.0039 -0.3672 -0.0619 -0.0089 -0.0114 -0.5997 -0.6375 0.0189 -0.0003 -0.1130 3 FE1 1s -0.0032 0.1325 0.0238 0.0056 0.0094 0.4711 0.5033 -0.0167 -0.0040 -0.0712 4 FE1 1s -0.0065 1.0656 0.1591 0.0021 -0.0084 -0.3216 -0.5173 0.0233 0.0248 0.7401 5 FE1 1s 0.1345 3.5689 0.5764 0.0458 -0.0462 -0.0031 1.3142 -0.0602 -0.0973 -1.1857 6 FE1 1s 0.0087 0.3515 0.0555 0.0037 -0.0032 -0.0431 0.1167 -0.0031 -0.0047 -0.0085 7 FE1 2px -0.0437 0.0020 -0.0111 -0.0847 -0.0278 0.0014 0.0011 0.0852 0.0376 -0.0048 8 FE1 2px -0.3469 0.0156 -0.0877 -0.6755 -0.2230 0.0108 0.0092 0.6861 0.3059 -0.0389 9 FE1 2px 0.4282 -0.0183 0.1012 0.8312 0.2981 -0.0147 -0.0119 -0.9111 -0.3688 0.0464 10 FE1 2px -1.0112 -0.0279 0.1682 -0.7123 -0.8009 0.0240 0.0166 1.1698 0.3359 -0.0029 11 FE1 2px -0.2891 -0.0053 0.0379 -0.2116 -0.1496 0.0048 0.0082 0.2849 0.1591 -0.0015 12 FE1 2pz 0.0012 -0.1030 -0.0164 -0.0013 -0.0003 -0.0065 -0.0683 0.0006 0.0024 0.0883 13 FE1 2pz 0.0094 -0.8176 -0.1300 -0.0106 -0.0025 -0.0519 -0.5488 0.0048 0.0190 0.7151 14 FE1 2pz -0.0102 1.0200 0.1624 0.0136 0.0033 0.1029 0.6909 -0.0068 -0.0235 -0.8675 15 FE1 2pz -0.0036 -1.9579 -0.3091 -0.0222 0.0007 -0.2789 -1.1045 0.0083 0.0106 0.0923 16 FE1 2pz -0.0300 -1.0767 -0.1710 -0.0119 0.0117 0.0380 -0.4525 0.0123 0.0196 0.1603 17 FE1 3d0 -0.0016 0.0066 0.0006 0.0002 0.0002 -0.0193 -0.0163 0.0005 0.0025 0.0681 18 FE1 3d0 0.0070 0.0576 0.0103 0.0009 -0.0017 0.0039 0.0860 -0.0019 -0.0074 -0.1491 19 FE1 3d0 -0.0196 0.4730 0.0715 0.0026 0.0093 0.1423 0.3200 0.0096 0.0154 0.0468 20 FE1 3d1+ -0.0560 0.0057 -0.0390 0.0123 -0.0351 0.0021 0.0012 0.0685 -0.0417 0.0043 21 FE1 3d1+ 0.2547 -0.0039 0.0421 -0.0041 0.1672 -0.0058 -0.0028 -0.1781 0.0850 -0.0224 22 FE1 3d1+ 0.2727 0.0355 -0.2525 0.0965 0.3789 -0.0080 -0.0011 -0.5619 -0.2812 0.0095 23 FE1 3d2+ 0.0233 -0.0001 -0.0071 0.1025 -0.0110 0.0000 0.0000 0.0157 0.0304 -0.0047 24 FE1 3d2+ -0.1135 -0.0059 0.0603 -0.2799 -0.0224 0.0011 0.0001 -0.0191 -0.0747 0.0200 25 FE1 3d2+ -0.1719 -0.0192 0.1159 -0.3913 0.0239 0.0062 0.0073 0.2675 0.0802 -0.0119 26 FE1 4f0 0.0003 -0.0061 -0.0011 -0.0001 -0.0003 -0.0126 0.0015 0.0003 -0.0006 -0.0232 27 FE1 4f1+ 0.0106 0.0006 -0.0055 -0.0015 0.0077 -0.0001 -0.0002 -0.0032 -0.0001 -0.0002 28 FE1 4f2+ -0.0107 -0.0016 0.0100 -0.0179 -0.0052 0.0002 -0.0001 0.0072 -0.0046 0.0018 29 FE1 4f3+ 0.0001 -0.0163 -0.0026 -0.0001 -0.0002 -0.0138 -0.0042 0.0001 -0.0006 -0.0226 30 FE2 1s 0.0022 0.0704 0.0093 -0.0004 0.0001 0.0866 -0.2929 0.0000 0.0036 -0.0034 31 FE2 1s 0.0092 0.2724 0.0357 -0.0019 0.0003 0.3321 -1.2111 0.0004 0.0160 0.0134 32 FE2 1s -0.0092 -0.1857 -0.0236 0.0022 0.0002 -0.2206 1.0969 -0.0019 -0.0188 -0.1316 33 FE2 1s 0.0168 -0.4038 -0.0679 -0.0100 -0.0083 -0.7232 -1.2567 0.0168 0.0229 0.4576 34 FE2 1s -0.1384 -3.6227 -0.5746 -0.0373 0.0597 0.5995 -0.3404 0.0407 0.0796 0.6796 35 FE2 1s -0.0083 -0.4047 -0.0647 -0.0051 0.0010 -0.0011 -0.1324 0.0041 0.0072 0.1349 36 FE2 2px 0.1246 0.0047 -0.0213 -0.0214 0.0756 0.0003 0.0000 0.0400 -0.0206 0.0002 37 FE2 2px 1.0051 0.0376 -0.1718 -0.1740 0.6164 0.0028 -0.0004 0.3286 -0.1704 0.0016 38 FE2 2px -1.2664 -0.0459 0.2074 0.2071 -0.8121 -0.0023 0.0007 -0.3818 0.1490 0.0011 39 FE2 2px 1.3144 0.0166 -0.0390 0.2403 1.0170 -0.0153 -0.0075 -0.4273 0.5322 -0.0157 40 FE2 2px 0.4031 0.0019 0.0041 0.0710 0.2456 -0.0031 -0.0002 -0.0511 0.1391 -0.0002 41 FE2 2pz -0.0023 -0.0416 -0.0061 0.0000 0.0010 0.0777 -0.0272 -0.0008 -0.0002 -0.0277 42 FE2 2pz -0.0183 -0.3361 -0.0491 -0.0003 0.0080 0.6355 -0.2226 -0.0067 -0.0015 -0.2285 43 FE2 2pz 0.0229 0.4570 0.0668 0.0007 -0.0104 -0.7747 0.2505 0.0081 0.0010 0.2747 44 FE2 2pz -0.0153 -1.5435 -0.2338 -0.0123 0.0131 0.1616 -0.3520 0.0012 0.0219 0.3490 45 FE2 2pz -0.0337 -1.2173 -0.1937 -0.0139 0.0097 0.1261 -0.2118 0.0121 0.0234 0.3688 46 FE2 3d0 0.0011 0.0280 0.0044 0.0004 -0.0006 -0.0161 0.0034 -0.0001 0.0005 0.0426 47 FE2 3d0 -0.0051 -0.1654 -0.0265 -0.0026 0.0012 0.0126 -0.0406 0.0015 0.0014 -0.0432 48 FE2 3d0 0.0450 -0.4244 -0.0537 0.0041 0.0072 0.1106 -0.2591 -0.0178 -0.0038 0.1166 49 FE2 3d1+ -0.0114 -0.0035 0.0252 -0.0432 -0.0273 0.0019 -0.0001 0.0764 -0.0971 0.0046 50 FE2 3d1+ 0.0343 0.0018 -0.0206 0.1756 0.0400 -0.0079 0.0000 -0.3660 0.4386 -0.0145 51 FE2 3d1+ 0.3972 -0.0196 0.1042 0.1204 0.6446 -0.0054 0.0024 -0.0560 0.1944 0.0009 52 FE2 3d2+ -0.0480 0.0010 -0.0072 0.0232 0.0532 0.0007 -0.0005 0.0583 -0.0612 0.0019 53 FE2 3d2+ 0.1148 -0.0082 0.0496 -0.0321 -0.1430 -0.0036 0.0019 -0.2448 0.2814 -0.0066 54 FE2 3d2+ 0.5252 -0.0015 0.0970 -0.0813 0.0631 0.0005 -0.0086 0.0852 0.0450 -0.0132 55 FE2 4f0 -0.0001 0.0080 0.0015 0.0002 -0.0004 -0.0131 0.0194 -0.0001 0.0002 0.0060 56 FE2 4f1+ -0.0033 0.0009 -0.0067 -0.0086 -0.0034 0.0005 0.0000 0.0180 -0.0217 0.0002 57 FE2 4f2+ -0.0112 0.0017 -0.0107 -0.0011 0.0038 0.0002 0.0000 0.0224 -0.0362 0.0012 58 FE2 4f3+ -0.0002 0.0013 0.0001 0.0001 0.0001 0.0129 -0.0168 -0.0002 -0.0004 -0.0103 59 H1 1s 0.0923 0.0361 -0.0147 -0.1222 0.0342 -0.0461 -0.1828 0.0353 -0.4378 -0.4019 60 H1 1s 0.2547 -0.0637 0.2008 -0.2822 0.1498 0.1261 0.3349 0.3497 0.4032 0.1131 61 H23 1s -0.1022 0.0584 0.0236 0.1204 -0.0360 -0.0933 -0.3595 -0.0328 0.4055 -0.7571 62 H23 1s -0.2677 -0.0540 -0.2141 0.2884 -0.1524 0.2439 0.6554 -0.3647 -0.4046 0.2459 63 O1 1s -0.2114 -0.0352 -0.7474 0.3261 -0.0810 -0.0940 -0.5741 -0.2832 -0.6792 -0.4087 64 O1 1s -0.4499 -0.1067 -1.1052 0.6995 -0.2393 -0.2604 -0.9761 -0.7995 -1.2375 -0.6153 65 O1 2px 0.1374 0.0242 -0.0729 -0.1512 0.0801 0.0357 -0.0720 0.1746 -0.0849 -0.1777 66 O1 2px -0.3671 0.0057 0.1095 0.3636 -0.2048 0.0055 0.2716 -0.3764 0.4561 0.6232 67 O1 2px -0.2436 0.1372 -0.1546 0.2930 -0.1660 -0.1514 -0.4430 -0.4347 -0.5237 -0.0998 68 O1 2pz -0.0136 -0.0123 0.0069 -0.0280 -0.0195 0.0926 -0.0486 0.0876 -0.0985 0.0504 69 O1 2pz 0.2953 -0.0694 -0.0447 0.1906 0.2166 -0.1872 0.0434 -0.4060 0.3296 -0.1230 70 O1 2pz 0.6644 -0.2017 -0.0392 0.2706 0.2557 0.0499 0.0762 -0.2151 0.0046 0.0965 71 O1 3d0 -0.1089 -0.3201 0.3888 0.3704 0.1585 0.2361 0.1297 0.1856 -0.3822 -0.3434 72 O1 3d1+ -0.2297 0.2832 0.0212 -0.2080 0.0084 0.3941 -0.1750 0.3836 -0.4896 0.1759 73 O1 3d2+ -0.0074 -0.1960 0.2757 0.1663 0.1419 0.1993 0.2542 0.2945 0.3974 0.2439 74 O23 1s 0.2263 -0.3807 0.6698 -0.3406 0.0801 -0.1838 -1.1403 0.2957 0.6587 -0.8525 75 O23 1s 0.4766 -0.6563 0.9617 -0.7252 0.2340 -0.5006 -1.9284 0.8248 1.2054 -1.3128 76 O23 2px 0.0765 -0.0068 -0.0188 -0.0138 0.0860 -0.0315 0.0738 0.1763 0.0334 0.1644 77 O23 2px -0.1989 -0.0244 -0.0452 0.0262 -0.2243 -0.0143 -0.2721 -0.4726 -0.0500 -0.5789 78 O23 2px -0.1086 -0.1304 0.0430 0.1336 -0.1702 0.1456 0.4222 -0.3904 -0.5759 0.1040 79 O23 2py 0.1264 -0.0029 -0.0757 -0.1668 0.0444 -0.0562 0.1269 0.1020 -0.1022 0.2903 80 O23 2py -0.3409 -0.0782 0.1214 0.4005 -0.1167 -0.0204 -0.4691 -0.1628 0.4966 -1.0186 81 O23 2py -0.2322 -0.1762 -0.2611 0.2639 -0.0981 0.2516 0.7532 -0.2966 -0.2797 0.2000 82 O23 2pz 0.0103 -0.0231 -0.0124 0.0289 0.0239 0.1791 -0.0979 -0.0911 0.1039 0.0801 83 O23 2pz -0.2907 -0.1513 0.0096 -0.1958 -0.2274 -0.3443 0.0934 0.4140 -0.3381 -0.1745 84 O23 2pz -0.7734 -0.4351 -0.0769 -0.2836 -0.2164 0.1202 0.1909 0.2545 0.0528 0.1927 85 O23 3d2- 0.1522 -0.2743 0.1153 -0.5084 -0.2808 0.3367 0.4343 -0.5536 -0.5120 0.4142 86 O23 3d1- 0.0952 -0.4774 -0.0959 0.0148 -0.5761 -0.6507 0.3081 0.5709 -0.4826 -0.2132 87 O23 3d0 0.1311 -0.4264 -0.5001 -0.3766 -0.1529 0.4756 0.2729 -0.2022 0.3534 -0.6598 88 O23 3d1+ -0.6199 -0.2779 -0.0499 -0.4590 1.0054 -0.3938 0.1769 -0.1929 -0.1697 -0.1247 89 O23 3d2+ 0.2260 0.0229 0.8787 -0.5452 -0.2083 -0.2013 -0.2600 -0.3479 -0.1340 -0.2255 90 N12 1s 0.0012 -0.0011 -0.0009 0.0006 -0.0004 -0.0031 -0.0086 0.0009 0.0010 0.0123 91 N12 2px 0.0339 -0.0523 -0.0327 -0.0129 0.0094 -0.0136 -0.0380 0.0048 0.0173 0.0315 92 N12 2px -0.0133 -0.0352 0.0210 0.2726 -0.0415 -0.0192 -0.0660 -0.1181 -0.0352 0.0285 93 N12 2py -0.0191 -0.0979 -0.0157 -0.0175 -0.0287 -0.0232 -0.0662 0.0402 0.0204 0.0555 94 N12 2py -0.0003 -0.0510 0.0051 -0.1608 0.0688 -0.0261 -0.1046 0.0452 0.0328 0.0427 95 N12 2pz -0.0007 -0.0488 -0.0284 -0.0238 -0.0181 -0.0084 -0.0608 0.0261 0.0189 0.0499 96 N12 2pz -0.0393 -0.0089 0.0863 0.0310 -0.0712 -0.0158 0.0691 0.1211 0.0575 0.0695 97 N3 1s -0.0011 -0.0011 0.0002 -0.0007 0.0007 -0.0017 -0.0042 -0.0016 -0.0009 0.0067 98 N3 2px -0.0006 0.0653 -0.0015 -0.0221 -0.0211 0.0151 0.0414 0.0416 0.0283 -0.0393 99 N3 2px 0.0042 0.0205 0.0305 0.0011 0.0358 0.0148 0.0608 -0.0316 -0.0028 -0.0274 100 N3 2pz 0.0020 -0.0298 0.0159 0.0210 0.0166 -0.0056 -0.0318 -0.0231 -0.0148 0.0273 101 N3 2pz 0.0355 0.0143 -0.0847 -0.0300 0.0710 -0.0102 0.0364 -0.1235 -0.0594 0.0402 102 N45 1s -0.0003 0.0029 -0.0009 -0.0012 0.0004 -0.0070 -0.0039 0.0021 -0.0025 0.0044 103 N45 2px 0.0131 0.0394 -0.0129 -0.0306 0.0010 -0.0244 0.0022 0.0333 -0.0091 0.0089 104 N45 2px -0.2353 0.0381 0.0261 0.1368 0.0386 -0.0165 -0.0799 -0.0393 -0.1287 0.0101 105 N45 2py 0.0442 0.0648 -0.0019 -0.0006 0.0525 -0.0436 0.0027 0.0204 -0.0228 0.0161 106 N45 2py 0.1642 0.0837 0.0302 -0.0777 -0.0591 -0.0253 -0.1412 0.0529 0.0048 -0.0033 107 N45 2pz -0.0405 -0.0472 0.0172 0.0146 -0.0283 0.0424 0.0141 -0.0187 0.0204 -0.0087 108 N45 2pz -0.0187 -0.0520 -0.0582 -0.0356 -0.1406 0.0167 -0.0676 -0.0097 -0.0485 -0.0443 109 N6 1s 0.0011 0.0009 0.0015 0.0009 -0.0011 -0.0035 -0.0015 -0.0017 0.0026 0.0020 110 N6 2px 0.0442 -0.0336 -0.0235 -0.0154 0.0480 0.0257 -0.0012 0.0323 -0.0251 -0.0077 111 N6 2px -0.0034 -0.0467 0.0138 -0.0032 -0.0306 0.0157 0.0763 0.0330 -0.0547 -0.0009 112 N6 2pz 0.0346 -0.0163 -0.0276 -0.0158 0.0270 0.0214 0.0067 0.0192 -0.0210 -0.0033 113 N6 2pz 0.0444 -0.0419 0.0507 0.0409 0.1543 0.0071 -0.0330 -0.0003 0.0475 -0.0230 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7297 2.8661 3.0804 3.2761 3.5250 4.9360 4.9453 4.9811 4.9861 5.2253 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0025 -0.2746 -0.0019 0.4816 0.4039 0.0000 -0.0241 -0.0004 0.0326 0.0149 2 FE1 1s -0.0080 -1.1295 -0.0083 2.1377 1.8691 0.0001 -0.1181 -0.0019 0.1638 0.0741 3 FE1 1s -0.0015 1.0114 0.0090 -2.3898 -2.3357 -0.0001 0.1590 0.0026 -0.2353 -0.1018 4 FE1 1s 0.0335 -0.1963 -0.0065 3.2351 3.2433 -0.0004 -0.3510 -0.0042 0.3767 0.1593 5 FE1 1s -0.0265 -0.1489 0.0244 -1.4304 -1.0734 0.0087 -0.1938 -0.0005 0.0846 0.3122 6 FE1 1s 0.0006 -0.0023 0.0011 0.1953 0.0074 0.0007 -0.0350 0.0001 0.0109 0.0405 7 FE1 2px 0.0806 0.0001 0.0286 -0.0002 0.0000 -0.0013 0.0000 0.0033 0.0000 -0.0001 8 FE1 2px 0.6550 0.0010 0.2366 -0.0013 0.0002 -0.0119 -0.0001 0.0302 0.0002 -0.0006 9 FE1 2px -0.7801 -0.0019 -0.2124 0.0019 0.0000 0.0177 0.0001 -0.0454 -0.0004 0.0013 10 FE1 2px -0.1460 0.0103 -0.8582 -0.0023 -0.0041 0.0037 -0.0009 0.0394 0.0010 0.0034 11 FE1 2px -0.0179 0.0035 -0.1177 0.0020 0.0061 -0.0129 -0.0009 -0.0069 0.0010 0.0023 12 FE1 2pz 0.0040 0.0576 0.0001 -0.0143 -0.0023 0.0000 0.0013 0.0000 -0.0013 -0.0007 13 FE1 2pz 0.0321 0.4711 0.0007 -0.1183 -0.0187 -0.0001 0.0113 0.0001 -0.0119 -0.0087 14 FE1 2pz -0.0386 -0.5570 -0.0009 0.2403 0.1667 0.0002 -0.0281 -0.0003 0.0390 0.0253 15 FE1 2pz -0.0004 -0.1805 -0.0024 -2.2310 -1.8066 -0.0013 0.2869 0.0037 -0.2600 -0.2185 16 FE1 2pz 0.0025 0.0494 -0.0049 -0.0574 0.0415 -0.0023 0.0763 0.0006 -0.0378 -0.1184 17 FE1 3d0 0.0024 -0.0437 -0.0003 -0.0610 -0.0513 -0.0001 0.0178 0.0002 -0.0178 -0.0081 18 FE1 3d0 -0.0050 0.1792 0.0022 0.3284 0.1140 0.0004 -0.0656 -0.0008 0.0448 0.0346 19 FE1 3d0 -0.0004 -0.2069 -0.0054 1.0333 0.7200 -0.0010 -0.0602 -0.0011 0.1358 0.0856 20 FE1 3d1+ -0.0697 0.0009 -0.1227 -0.0004 -0.0006 -0.0022 0.0000 -0.0030 -0.0001 0.0006 21 FE1 3d1+ 0.4120 -0.0038 0.5964 -0.0003 0.0016 -0.0053 0.0001 0.0388 0.0004 -0.0031 22 FE1 3d1+ 0.0082 -0.0019 0.2696 0.0061 0.0045 0.0050 -0.0009 -0.0271 -0.0015 -0.0024 23 FE1 3d2+ 0.0787 0.0001 0.0360 -0.0001 -0.0004 -0.0003 0.0000 0.0014 0.0000 0.0004 24 FE1 3d2+ -0.3631 0.0009 -0.2561 0.0002 0.0010 0.0049 0.0000 -0.0211 0.0001 -0.0005 25 FE1 3d2+ 0.1976 0.0043 -0.2767 0.0036 -0.0023 -0.0032 -0.0007 0.0324 -0.0013 0.0011 26 FE1 4f0 -0.0010 -0.0057 0.0004 0.0292 -0.0788 0.0002 -0.0156 -0.0001 -0.0919 -0.6944 27 FE1 4f1+ 0.0144 -0.0001 0.0392 0.0005 0.0010 -0.0098 0.0000 0.0676 0.0005 0.1578 28 FE1 4f2+ -0.0305 0.0003 -0.0609 0.0002 0.0000 0.0079 0.0000 -0.0638 -0.0001 0.0790 29 FE1 4f3+ -0.0012 -0.0133 0.0004 -0.0173 -0.0816 -0.0001 0.0243 0.0008 -0.0922 0.6922 30 FE2 1s 0.0002 -0.3617 -0.0031 -0.4622 0.2093 0.0002 0.0162 -0.0001 0.0290 -0.0195 31 FE2 1s 0.0020 -1.5739 -0.0141 -2.1235 0.9933 0.0011 0.0810 -0.0005 0.1500 -0.0970 32 FE2 1s -0.0073 1.6575 0.0163 2.5630 -1.2901 -0.0012 -0.1115 0.0008 -0.2269 0.1322 33 FE2 1s 0.0194 -1.4776 -0.0179 -3.7774 1.3468 0.0014 0.1774 -0.0007 0.3130 -0.2836 34 FE2 1s 0.0069 0.7631 -0.0205 1.3950 0.3687 -0.0097 0.2455 0.0016 -0.1365 -0.2758 35 FE2 1s 0.0046 -0.0236 -0.0008 -0.1773 -0.0200 -0.0005 0.0386 -0.0001 -0.0224 -0.0364 36 FE2 2px 0.0063 -0.0002 0.0091 0.0001 0.0001 -0.0001 0.0000 0.0004 0.0000 -0.0002 37 FE2 2px 0.0514 -0.0013 0.0769 0.0006 0.0005 -0.0010 0.0003 0.0042 0.0000 -0.0020 38 FE2 2px -0.0980 0.0014 -0.0395 -0.0012 -0.0006 0.0015 -0.0005 0.0107 0.0000 0.0027 39 FE2 2px 0.0620 -0.0003 -0.5098 0.0052 -0.0004 0.0072 0.0013 -0.2602 -0.0013 0.0030 40 FE2 2px -0.0551 0.0018 -0.0905 0.0021 0.0027 -0.0009 0.0024 -0.0075 -0.0004 -0.0022 41 FE2 2pz -0.0012 -0.0268 -0.0002 -0.0071 0.0081 0.0000 0.0013 0.0001 -0.0003 -0.0006 42 FE2 2pz -0.0095 -0.2235 -0.0018 -0.0581 0.0689 -0.0004 0.0118 0.0005 -0.0028 -0.0058 43 FE2 2pz 0.0114 0.3174 0.0034 0.2176 -0.2009 0.0008 -0.0284 -0.0009 -0.0167 0.0181 44 FE2 2pz 0.0151 -0.5713 -0.0156 -2.6511 0.6777 -0.0030 0.2486 0.0045 0.1885 -0.2304 45 FE2 2pz 0.0100 0.0733 -0.0043 -0.0366 0.1323 -0.0020 0.1073 -0.0012 -0.0463 -0.0939 46 FE2 3d0 0.0020 -0.0048 0.0005 0.0868 -0.0252 0.0001 -0.0078 -0.0001 0.0003 0.0155 47 FE2 3d0 -0.0028 0.0266 -0.0015 -0.4140 -0.0072 -0.0004 0.0407 0.0006 -0.0120 -0.0596 48 FE2 3d0 0.0125 -0.4959 -0.0058 -1.1249 0.1220 0.0014 0.1172 0.0005 0.0568 -0.0383 49 FE2 3d1+ -0.0476 -0.0007 0.0823 -0.0005 0.0003 -0.0012 0.0001 0.0213 -0.0001 -0.0001 50 FE2 3d1+ 0.0803 0.0033 -0.3878 0.0022 -0.0013 0.0083 -0.0001 -0.1120 0.0002 0.0029 51 FE2 3d1+ -0.0458 0.0028 -0.1740 0.0096 0.0080 0.0020 -0.0002 -0.1043 -0.0029 0.0012 52 FE2 3d2+ -0.0133 -0.0006 0.0170 -0.0006 -0.0005 0.0012 0.0002 0.0112 -0.0001 -0.0003 53 FE2 3d2+ 0.0167 0.0026 -0.1338 0.0028 0.0022 -0.0041 -0.0007 -0.0642 0.0001 0.0020 54 FE2 3d2+ 0.1347 -0.0033 -0.2019 -0.0089 -0.0127 -0.0077 0.0045 -0.0274 0.0001 -0.0007 55 FE2 4f0 0.0004 0.0000 -0.0004 0.0083 0.0901 -0.0015 0.7066 0.0063 -0.6951 -0.0173 56 FE2 4f1+ 0.0039 0.0000 0.0375 0.0003 -0.0002 0.8268 0.0054 -0.5579 -0.0016 0.0045 57 FE2 4f2+ -0.0036 -0.0005 0.0493 -0.0004 0.0004 -0.5624 -0.0010 -0.8222 -0.0075 0.0050 58 FE2 4f3+ -0.0006 0.0067 0.0005 0.0450 -0.0707 -0.0056 0.7052 -0.0032 0.6989 -0.0166 59 H1 1s 0.5487 0.2847 -0.3888 -0.0535 0.1131 -0.0060 -0.0036 0.0092 -0.0039 -0.0028 60 H1 1s -0.0598 0.0441 -0.1032 0.0587 -0.3504 -0.0339 0.0193 0.0414 -0.0689 0.0056 61 H23 1s -0.6018 0.5736 0.3911 -0.1069 0.2369 0.0058 -0.0079 -0.0090 -0.0073 -0.0031 62 H23 1s 0.0775 0.0787 0.1115 0.1150 -0.7148 0.0351 0.0390 -0.0422 -0.1394 0.0321 63 O1 1s 0.1128 -0.2162 1.4232 0.2675 -0.9487 0.0043 0.0012 0.1523 -0.1495 -0.0020 64 O1 1s 0.0803 -0.1807 2.5374 0.4367 -1.8890 0.0161 0.0039 0.2663 -0.3053 -0.0074 65 O1 2px 0.1871 -0.0417 0.0882 0.0547 -0.1739 -0.0124 0.0004 0.0463 -0.0383 -0.0021 66 O1 2px -0.7259 -0.1820 -0.3564 -0.1727 0.9515 0.0369 -0.0093 -0.1664 0.1986 0.0064 67 O1 2px 0.0861 -0.2353 0.3418 -0.0320 0.4004 0.0263 -0.0252 0.0143 0.0649 -0.0133 68 O1 2pz -0.0991 0.0395 -0.0326 0.0553 0.0110 0.0100 -0.0028 0.0296 -0.0248 0.0012 69 O1 2pz 0.3442 -0.1527 0.1543 -0.4818 -0.0990 -0.0202 0.0345 -0.1111 0.0581 -0.0264 70 O1 2pz -0.0695 0.1393 -0.0122 0.7526 0.2504 0.0058 -0.0159 -0.0060 -0.0109 -0.0111 71 O1 3d0 0.3938 0.1526 -0.0362 -0.0266 0.1724 0.0020 -0.0036 0.0160 0.0117 0.0012 72 O1 3d1+ -0.4835 0.1456 -0.1184 0.2361 0.0319 0.0024 -0.0147 0.0415 -0.0182 0.0129 73 O1 3d2+ -0.3389 -0.3549 0.5189 0.0929 -0.2333 0.0007 0.0025 0.0225 -0.0248 0.0004 74 O23 1s -0.1764 -0.4053 -1.4172 0.5445 -1.9127 -0.0044 0.0049 -0.1497 -0.3020 0.0060 75 O23 1s -0.1797 -0.3109 -2.5217 0.8892 -3.8042 -0.0163 0.0136 -0.2608 -0.6162 0.0007 76 O23 2px 0.1121 0.0411 -0.0802 -0.0549 0.1732 0.0083 -0.0005 0.0226 0.0386 -0.0003 77 O23 2px -0.3996 0.1860 0.2568 0.1740 -0.9487 -0.0108 0.0094 -0.0518 -0.1992 0.0030 78 O23 2px 0.2743 0.2221 0.2309 0.0239 -0.4236 0.0233 0.0238 0.0599 -0.0664 0.0170 79 O23 2py 0.1793 0.0698 0.1452 -0.0968 0.3013 -0.0191 -0.0008 0.0399 0.0669 -0.0062 80 O23 2py -0.7078 0.3289 -0.5406 0.3061 -1.6471 0.0492 0.0160 -0.1595 -0.3458 0.0192 81 O23 2py -0.0410 0.3950 0.2749 0.0538 -0.6974 0.0181 0.0395 -0.0196 -0.1123 0.0291 82 O23 2pz 0.1057 0.0793 0.0328 0.1122 0.0232 -0.0101 -0.0054 -0.0292 -0.0500 0.0086 83 O23 2pz -0.3594 -0.3038 -0.1567 -0.9713 -0.2030 0.0201 0.0678 0.1111 0.1172 -0.0657 84 O23 2pz 0.0620 0.2957 -0.0019 1.5261 0.5221 -0.0111 -0.0382 0.0060 -0.0215 -0.0150 85 O23 3d2- 0.2996 -0.6181 -0.2152 0.1625 -0.4091 -0.0042 0.0044 -0.0083 -0.0432 0.0013 86 O23 3d1- -0.4658 -0.2530 -0.1176 -0.4133 -0.0567 -0.0020 0.0255 0.0401 0.0320 -0.0232 87 O23 3d0 -0.4373 0.3108 0.0352 -0.0529 0.3472 -0.0021 -0.0072 -0.0162 0.0235 0.0006 88 O23 3d1+ -0.2097 -0.1465 -0.0400 -0.2362 -0.0309 0.0079 0.0147 0.0138 0.0183 -0.0150 89 O23 3d2+ -0.2228 0.3519 0.6665 -0.0950 0.2370 -0.0060 -0.0027 0.0299 0.0250 -0.0036 90 N12 1s 0.0034 0.0003 0.0069 -0.0044 -0.0059 0.0060 0.0288 -0.0069 -0.0500 -0.0316 91 N12 2px 0.0312 0.0063 0.0122 -0.0053 0.0045 0.0005 0.0034 -0.0024 -0.0059 -0.0029 92 N12 2px -0.0121 -0.0751 0.2244 0.1214 0.1018 -0.0027 -0.0024 0.0083 0.0222 -0.0005 93 N12 2py 0.0397 0.0109 0.0301 -0.0096 0.0078 0.0005 0.0060 0.0018 -0.0100 -0.0067 94 N12 2py 0.0630 -0.1252 -0.0968 0.2148 0.1751 0.0003 -0.0048 0.0113 0.0366 0.0055 95 N12 2pz 0.0336 -0.0058 0.0225 0.0086 0.0242 0.0013 0.0035 0.0011 -0.0052 -0.0024 96 N12 2pz 0.0075 0.0917 -0.0805 0.1204 0.1624 -0.0017 -0.0132 0.0067 -0.0061 -0.0109 97 N3 1s -0.0029 0.0004 -0.0064 -0.0021 -0.0029 -0.0058 0.0141 0.0088 -0.0249 -0.0247 98 N3 2px 0.0527 -0.0067 0.0349 0.0038 -0.0067 0.0003 -0.0025 0.0008 0.0043 0.0027 99 N3 2px 0.0451 0.0733 0.0319 -0.1219 -0.1009 -0.0002 0.0023 0.0143 -0.0218 -0.0030 100 N3 2pz -0.0271 -0.0026 -0.0221 0.0023 0.0093 -0.0016 0.0027 -0.0004 -0.0040 -0.0032 101 N3 2pz -0.0046 0.0456 0.0799 0.0642 0.0867 0.0018 -0.0073 -0.0072 -0.0032 -0.0042 102 N45 1s -0.0002 -0.0045 0.0058 0.0138 -0.0045 0.0013 -0.0262 0.0312 -0.0236 0.0860 103 N45 2px -0.0003 0.0000 -0.0011 0.0091 0.0040 0.0030 -0.0036 0.0086 -0.0007 0.0065 104 N45 2px -0.0840 -0.1123 0.1722 -0.1263 0.0271 -0.0027 0.0020 0.0130 0.0040 -0.0041 105 N45 2py -0.0047 -0.0010 0.0219 0.0158 0.0077 -0.0024 -0.0070 0.0070 -0.0016 0.0113 106 N45 2py 0.0536 -0.1933 -0.0651 -0.2257 0.0338 0.0051 0.0122 -0.0223 0.0093 -0.0065 107 N45 2pz 0.0041 0.0226 -0.0178 0.0019 -0.0082 -0.0027 0.0029 -0.0062 -0.0061 -0.0077 108 N45 2pz -0.0023 -0.0184 0.0610 0.1833 -0.1040 0.0054 0.0135 0.0350 -0.0085 0.0117 109 N6 1s 0.0006 -0.0015 -0.0060 0.0076 -0.0027 -0.0011 -0.0198 -0.0170 -0.0058 0.0407 110 N6 2px -0.0052 0.0004 0.0184 -0.0085 -0.0037 -0.0010 0.0044 0.0096 0.0006 -0.0063 111 N6 2px 0.0008 0.1079 0.0304 0.1240 -0.0251 0.0008 -0.0058 -0.0102 -0.0048 0.0031 112 N6 2pz -0.0050 0.0108 0.0186 0.0003 -0.0041 0.0024 0.0019 0.0055 -0.0032 -0.0037 113 N6 2pz 0.0027 -0.0083 -0.0652 0.0962 -0.0499 -0.0050 0.0057 -0.0323 -0.0050 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2299 5.2903 5.2923 5.4496 5.5456 5.5747 5.6784 40.0930 40.1181 40.4668 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 -0.0172 0.0420 -0.0094 -0.0158 -0.0011 -0.0006 0.0000 -0.0007 0.0001 2 FE1 1s -0.0163 -0.0892 0.2175 -0.0405 -0.0920 -0.0064 -0.0036 0.0000 0.0003 -0.0004 3 FE1 1s 0.0219 0.1363 -0.3336 0.0316 0.1734 0.0121 0.0080 0.0000 0.0055 0.0009 4 FE1 1s -0.0326 -0.2445 0.6089 -0.0064 -0.6168 -0.0457 -0.0347 -0.0001 -0.1198 -0.0013 5 FE1 1s -0.0487 0.1271 -0.3445 0.5459 1.1753 0.1048 0.0799 -0.0005 -0.6332 -0.0091 6 FE1 1s -0.0073 0.0067 -0.0188 0.0169 0.0311 0.0028 0.0024 -0.0001 -0.0795 -0.0007 7 FE1 2px -0.0001 -0.0016 -0.0006 0.0000 0.0001 0.0011 -0.0031 0.0454 0.0001 1.2426 8 FE1 2px -0.0015 -0.0157 -0.0061 -0.0004 0.0006 0.0103 -0.0304 0.0270 0.0001 0.7956 9 FE1 2px 0.0083 0.0095 0.0039 0.0006 -0.0004 -0.0229 0.0438 -0.0079 -0.0001 -0.4212 10 FE1 2px 0.0120 0.2821 0.1163 0.0023 -0.0164 0.3149 -0.0404 -0.1262 0.0001 0.2340 11 FE1 2px -0.0010 0.0139 0.0049 0.0031 -0.0221 0.1532 0.1583 -0.0354 0.0001 0.0608 12 FE1 2pz 0.0001 -0.0006 0.0012 -0.0026 0.0110 0.0007 0.0007 0.0002 0.0824 0.0218 13 FE1 2pz 0.0010 -0.0067 0.0135 -0.0236 0.1043 0.0070 0.0068 0.0001 0.0499 0.0140 14 FE1 2pz -0.0031 0.0008 0.0042 0.0434 -0.1958 -0.0131 -0.0123 0.0000 -0.0249 -0.0075 15 FE1 2pz 0.0377 0.1401 -0.3664 -0.0067 0.9416 0.0634 0.0544 0.0002 0.2161 0.0060 16 FE1 2pz 0.0207 -0.0206 0.0618 -0.0889 -0.2573 -0.0221 -0.0174 0.0002 0.2186 0.0024 17 FE1 3d0 0.0015 0.0010 -0.0028 0.0049 0.0211 0.0014 0.0014 0.0000 0.0005 0.0001 18 FE1 3d0 -0.0060 -0.0004 0.0026 -0.0428 -0.0871 -0.0054 -0.0050 0.0000 -0.0241 -0.0002 19 FE1 3d0 -0.0150 -0.0658 0.1746 -0.1234 -0.4362 -0.0347 -0.0308 0.0000 -0.0124 -0.0022 20 FE1 3d1+ 0.0035 0.0229 0.0097 0.0002 0.0004 0.0049 -0.0101 -0.0033 0.0000 -0.0015 21 FE1 3d1+ -0.0163 -0.1304 -0.0549 -0.0006 -0.0049 -0.0265 0.0893 0.0249 0.0000 0.0158 22 FE1 3d1+ -0.0140 -0.1017 -0.0366 -0.0023 0.0474 -0.2860 -0.4360 0.0548 0.0000 -0.0880 23 FE1 3d2+ 0.0014 -0.0137 -0.0059 0.0001 -0.0001 -0.0058 0.0063 0.0004 0.0000 0.0013 24 FE1 3d2+ -0.0001 0.0813 0.0343 -0.0005 0.0022 0.0300 -0.0597 -0.0073 0.0000 -0.0110 25 FE1 3d2+ -0.0190 0.0319 0.0124 0.0058 -0.0129 -0.0906 0.3493 -0.0245 0.0001 0.0608 26 FE1 4f0 0.1237 -0.2575 0.6292 0.1624 0.0098 0.0020 0.0089 0.0000 0.0019 0.0000 27 FE1 4f1+ 0.8733 0.4197 0.1744 -0.0011 0.0056 0.0275 0.0021 -0.0017 0.0000 -0.0004 28 FE1 4f2+ 0.4529 -0.8173 -0.3364 0.0023 -0.0073 -0.0222 -0.0292 0.0014 0.0000 0.0005 29 FE1 4f3+ -0.1248 -0.2649 0.6404 0.0781 -0.0654 -0.0045 -0.0024 0.0000 0.0003 0.0000 30 FE2 1s 0.0034 -0.0121 0.0291 0.0117 0.0144 0.0015 0.0010 0.0000 -0.0031 0.0000 31 FE2 1s 0.0171 -0.0618 0.1487 0.0713 0.0753 0.0074 0.0052 0.0000 0.0280 0.0000 32 FE2 1s -0.0233 0.0895 -0.2156 -0.1426 -0.1144 -0.0105 -0.0076 0.0000 -0.0552 -0.0001 33 FE2 1s 0.0504 -0.1016 0.2391 0.4649 0.4102 0.0342 0.0248 0.0001 0.0918 0.0023 34 FE2 1s 0.0439 -0.0997 0.2778 -0.6128 -1.1441 -0.1028 -0.0774 0.0006 0.7210 0.0072 35 FE2 1s 0.0062 -0.0008 0.0044 -0.0120 -0.0362 -0.0040 -0.0028 0.0000 0.0583 0.0011 36 FE2 2px -0.0011 -0.0025 -0.0010 0.0000 0.0000 0.0022 -0.0020 1.2426 -0.0009 -0.0465 37 FE2 2px -0.0109 -0.0237 -0.0095 -0.0002 -0.0005 0.0217 -0.0198 0.7953 -0.0006 -0.0318 38 FE2 2px 0.0150 0.0343 0.0137 0.0003 0.0001 -0.0278 0.0359 -0.4199 0.0003 0.0230 39 FE2 2px 0.0214 -0.0130 -0.0024 -0.0044 0.0229 -0.0947 -0.2726 0.2364 -0.0002 -0.1327 40 FE2 2px -0.0076 0.0079 0.0044 -0.0007 0.0189 -0.2177 -0.0753 0.0604 0.0000 -0.0397 41 FE2 2pz 0.0001 -0.0002 0.0004 0.0103 0.0029 0.0001 0.0001 0.0009 1.2416 -0.0017 42 FE2 2pz 0.0009 -0.0014 0.0032 0.0992 0.0282 0.0009 0.0007 0.0005 0.7985 -0.0011 43 FE2 2pz -0.0029 0.0106 -0.0252 -0.1900 -0.0557 -0.0018 -0.0017 -0.0003 -0.4319 0.0006 44 FE2 2pz 0.0394 -0.0535 0.1208 0.7533 0.4970 0.0258 0.0255 0.0003 0.3906 0.0030 45 FE2 2pz 0.0152 -0.0229 0.0639 -0.1663 -0.2562 -0.0216 -0.0175 0.0001 0.1973 0.0030 46 FE2 3d0 -0.0027 0.0054 -0.0128 -0.0176 -0.0150 -0.0007 -0.0009 0.0000 -0.0045 0.0000 47 FE2 3d0 0.0104 -0.0111 0.0255 0.0621 0.0860 0.0041 0.0051 0.0000 0.0195 0.0004 48 FE2 3d0 0.0069 -0.0248 0.0498 0.2511 0.3336 0.0351 0.0209 0.0002 0.1083 0.0004 49 FE2 3d1+ -0.0003 -0.0063 -0.0026 -0.0001 -0.0001 -0.0066 0.0067 0.0009 0.0000 0.0032 50 FE2 3d1+ 0.0156 0.0480 0.0197 0.0009 -0.0009 0.0697 -0.0489 -0.0113 0.0000 -0.0232 51 FE2 3d1+ 0.0033 -0.0136 -0.0027 0.0012 0.0418 -0.5315 -0.1020 0.0921 0.0000 -0.0624 52 FE2 3d2+ -0.0014 -0.0034 -0.0015 -0.0004 -0.0002 -0.0032 0.0069 0.0008 0.0000 0.0003 53 FE2 3d2+ 0.0104 0.0274 0.0117 0.0020 0.0004 0.0413 -0.0452 -0.0074 0.0000 -0.0056 54 FE2 3d2+ 0.0024 -0.0187 -0.0097 -0.0091 0.0031 -0.2580 0.2173 0.0557 -0.0002 -0.0201 55 FE2 4f0 0.0030 0.0304 -0.0768 -0.0218 0.0549 0.0106 0.0015 0.0000 0.0008 0.0000 56 FE2 4f1+ 0.0211 0.0541 0.0217 0.0038 0.0033 -0.0139 -0.0098 -0.0002 0.0000 -0.0018 57 FE2 4f2+ 0.0222 0.0606 0.0234 0.0058 0.0036 -0.0217 0.0001 -0.0001 0.0000 -0.0013 58 FE2 4f3+ 0.0027 -0.0277 0.0677 0.0486 -0.0060 -0.0004 -0.0002 0.0000 0.0008 0.0000 59 H1 1s -0.0054 -0.0016 -0.0082 -0.0031 0.0053 -0.0264 0.0402 0.0144 0.0030 0.0146 60 H1 1s -0.0408 -0.0212 -0.0959 -0.1458 0.0706 -0.0115 0.0193 0.0330 -0.0130 0.0311 61 H23 1s 0.0066 0.0093 -0.0106 -0.0050 0.0125 0.0267 -0.0386 -0.0144 0.0060 -0.0148 62 H23 1s 0.0333 0.1098 -0.1295 -0.2929 0.1445 0.0275 -0.0039 -0.0331 -0.0260 -0.0306 63 O1 1s -0.0121 -0.1026 -0.2548 -0.0823 0.0321 0.0449 -0.0652 0.0000 -0.0036 0.0029 64 O1 1s -0.0140 -0.1774 -0.5063 -0.1896 0.0933 0.1405 -0.2087 -0.0398 -0.0316 -0.0388 65 O1 2px -0.0175 -0.0296 -0.0661 -0.0343 0.0161 -0.0125 0.0199 0.0168 0.0040 0.0175 66 O1 2px 0.0560 0.0945 0.3175 0.1931 -0.1045 0.0632 -0.1067 -0.0544 0.0116 -0.0582 67 O1 2px 0.0251 -0.0482 0.0597 0.1460 -0.0713 0.1311 -0.2045 -0.0456 0.0216 -0.0438 68 O1 2pz -0.0131 0.0133 0.0297 -0.0009 -0.0010 0.0113 0.0059 0.0002 0.0043 -0.0016 69 O1 2pz 0.0331 -0.0742 -0.1070 0.0401 0.0694 -0.0613 -0.0267 0.0307 0.0066 -0.0228 70 O1 2pz -0.0032 -0.0410 0.0957 -0.2147 -0.4026 -0.1012 -0.0528 0.0908 0.0523 -0.0917 71 O1 3d0 0.0036 -0.0169 0.0038 0.0153 -0.0131 -0.0102 0.0127 0.0021 0.0044 0.0028 72 O1 3d1+ -0.0058 0.0346 0.0400 -0.0114 -0.0188 0.0010 -0.0034 0.0003 -0.0007 -0.0052 73 O1 3d2+ -0.0034 -0.0202 -0.0439 -0.0146 0.0065 -0.0055 0.0089 0.0038 0.0004 0.0056 74 O23 1s 0.0143 0.3266 -0.2912 -0.1622 0.0652 -0.0355 0.0671 0.0000 -0.0071 -0.0030 75 O23 1s 0.0211 0.6334 -0.6074 -0.3742 0.1809 -0.1164 0.2179 0.0398 -0.0633 0.0401 76 O23 2px 0.0056 -0.0449 0.0352 0.0341 -0.0169 0.0016 -0.0126 0.0091 -0.0040 0.0087 77 O23 2px -0.0070 0.1613 -0.2107 -0.1923 0.1083 0.0168 0.0145 -0.0349 -0.0116 -0.0347 78 O23 2px 0.0054 -0.0442 -0.0996 -0.1498 0.0754 -0.0655 0.1417 -0.0592 -0.0217 -0.0474 79 O23 2py -0.0232 -0.0732 0.0630 0.0583 -0.0305 -0.0196 0.0268 0.0142 -0.0070 0.0157 80 O23 2py 0.0689 0.3503 -0.3364 -0.3300 0.1911 0.0903 -0.1090 -0.0427 -0.0200 -0.0470 81 O23 2py 0.0144 0.0614 -0.1098 -0.2556 0.1367 0.2049 -0.2969 -0.0187 -0.0374 -0.0219 82 O23 2pz 0.0108 -0.0391 0.0324 -0.0019 0.0004 -0.0109 -0.0055 -0.0001 0.0086 0.0018 83 O23 2pz -0.0148 0.1542 -0.0895 0.0821 0.1237 0.0720 0.0356 -0.0308 0.0133 0.0230 84 O23 2pz 0.0044 -0.0668 0.1997 -0.4133 -0.8223 -0.0040 -0.0279 -0.0907 0.1051 0.0923 85 O23 3d2- -0.0038 0.0381 -0.0457 -0.0254 0.0127 0.0049 -0.0042 -0.0056 0.0008 -0.0070 86 O23 3d1- 0.0057 0.0549 -0.0217 0.0185 0.0339 0.0011 -0.0055 -0.0034 0.0012 -0.0012 87 O23 3d0 -0.0039 0.0057 0.0244 0.0305 -0.0249 0.0071 -0.0151 -0.0021 0.0088 -0.0031 88 O23 3d1+ -0.0063 0.0276 -0.0140 0.0114 0.0187 0.0074 0.0078 0.0066 0.0007 -0.0086 89 O23 3d2+ -0.0129 -0.0488 0.0153 0.0144 -0.0074 -0.0061 0.0084 -0.0021 -0.0004 -0.0006 90 N12 1s 0.0157 0.0355 -0.1117 0.3491 -1.1960 0.0799 0.7764 -0.0025 -0.0008 -0.0036 91 N12 2px 0.0023 -0.0050 -0.0097 0.0223 -0.0591 -0.0030 0.0241 0.0022 0.0006 0.0028 92 N12 2px 0.0040 -0.0352 0.0132 -0.0391 0.0266 0.0802 0.0388 -0.0117 0.0137 -0.0241 93 N12 2py -0.0013 -0.0011 -0.0141 0.0387 -0.1047 0.0116 0.0657 -0.0008 0.0011 0.0059 94 N12 2py -0.0046 0.0031 0.0528 -0.0656 0.0650 -0.0529 0.0062 0.0029 0.0237 0.0177 95 N12 2pz 0.0026 -0.0052 -0.0018 0.0283 -0.0827 0.0109 0.0460 0.0005 0.0015 0.0046 96 N12 2pz -0.0018 0.0213 0.0279 -0.0090 0.0319 0.0248 0.0411 -0.0111 -0.0056 0.0162 97 N3 1s -0.0021 0.0486 -0.0304 0.1610 -0.5029 -0.1957 -0.8877 0.0025 -0.0004 0.0031 98 N3 2px -0.0020 -0.0105 -0.0008 -0.0125 0.0248 0.0101 0.0362 0.0004 -0.0006 0.0062 99 N3 2px 0.0011 0.0172 -0.0213 0.0396 -0.0356 -0.0101 0.0183 -0.0033 -0.0137 0.0030 100 N3 2pz -0.0017 0.0084 0.0013 0.0203 -0.0568 -0.0272 -0.0909 -0.0005 0.0007 -0.0045 101 N3 2pz 0.0021 -0.0351 -0.0034 -0.0031 0.0207 -0.0213 -0.0360 0.0111 -0.0028 -0.0156 102 N45 1s -0.0040 0.0832 -0.1601 1.1142 0.4097 -0.8355 0.1767 -0.0035 0.0185 -0.0022 103 N45 2px -0.0006 0.0064 -0.0105 0.0593 0.0160 -0.0264 0.0096 0.0029 -0.0057 0.0018 104 N45 2px -0.0047 -0.0200 0.0148 -0.0534 0.0237 -0.0713 -0.0599 -0.0261 -0.0110 -0.0111 105 N45 2py -0.0016 0.0065 -0.0201 0.1039 0.0305 -0.0758 0.0101 0.0055 -0.0099 -0.0011 106 N45 2py 0.0042 -0.0204 0.0297 -0.1028 0.0183 0.0422 0.0581 0.0165 -0.0193 0.0036 107 N45 2pz 0.0002 -0.0038 0.0119 -0.0766 -0.0257 0.0530 -0.0046 -0.0044 0.0062 -0.0002 108 N45 2pz -0.0023 0.0010 0.0066 0.0190 0.0073 0.0488 0.0083 -0.0164 0.0169 0.0119 109 N6 1s -0.0199 0.0166 -0.0904 0.5661 0.1361 0.8563 -0.1608 0.0035 0.0092 0.0022 110 N6 2px 0.0019 -0.0050 0.0111 -0.0598 -0.0105 -0.0789 0.0126 0.0062 0.0057 -0.0001 111 N6 2px -0.0012 -0.0031 -0.0234 0.0520 -0.0152 -0.0162 0.0152 0.0012 0.0111 -0.0020 112 N6 2pz 0.0019 -0.0032 0.0055 -0.0393 -0.0080 -0.0546 0.0039 0.0044 0.0031 0.0002 113 N6 2pz -0.0011 -0.0055 0.0016 0.0115 0.0091 -0.0425 -0.0076 0.0166 0.0085 -0.0121 Orbital 111 112 113 Energy 40.5088 56.1480 56.5526 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2845 -1.6745 2 FE1 1s -0.0259 0.2607 -1.6372 3 FE1 1s 0.0492 -0.1324 0.9801 4 FE1 1s -0.0778 0.0247 -0.8421 5 FE1 1s -0.4905 0.1845 0.4843 6 FE1 1s -0.0398 -0.0077 -0.0204 7 FE1 2px -0.0218 0.0000 0.0000 8 FE1 2px -0.0140 0.0000 0.0000 9 FE1 2px 0.0074 0.0000 0.0000 10 FE1 2px -0.0041 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0029 0.0111 13 FE1 2pz 0.7971 -0.0044 0.0199 14 FE1 2pz -0.4283 0.0055 -0.0452 15 FE1 2pz 0.3453 0.1178 0.4127 16 FE1 2pz 0.1337 -0.0286 -0.0364 17 FE1 3d0 0.0037 0.0039 0.0084 18 FE1 3d0 -0.0132 -0.0344 -0.0400 19 FE1 3d0 -0.1305 -0.0547 -0.2260 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0015 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0011 0.0000 0.0000 26 FE1 4f0 0.0012 0.0036 -0.0005 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0031 30 FE2 1s 0.0009 1.6727 0.2938 31 FE2 1s -0.0003 1.6284 0.3036 32 FE2 1s -0.0065 -0.9611 -0.2043 33 FE2 1s 0.1336 0.7468 0.2827 34 FE2 1s 0.3906 -0.4061 -0.3220 35 FE2 1s 0.0635 0.0139 0.0148 36 FE2 2px 0.0007 0.0000 0.0000 37 FE2 2px 0.0005 0.0000 0.0000 38 FE2 2px -0.0004 0.0000 0.0000 39 FE2 2px 0.0023 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0839 0.0123 -0.0001 42 FE2 2pz -0.0569 0.0217 0.0007 43 FE2 2pz 0.0320 -0.0461 -0.0068 44 FE2 2pz 0.1754 0.3106 0.2512 45 FE2 2pz 0.1635 -0.0372 -0.0428 46 FE2 3d0 0.0003 -0.0070 -0.0072 47 FE2 3d0 0.0193 0.0286 0.0505 48 FE2 3d0 0.0386 0.1860 0.1313 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0011 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0010 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0026 0.0000 59 H1 1s -0.0043 -0.0013 0.0019 60 H1 1s 0.0095 -0.0609 0.0417 61 H23 1s -0.0078 -0.0025 0.0037 62 H23 1s 0.0206 -0.1217 0.0836 63 O1 1s -0.0025 -0.0339 0.0228 64 O1 1s 0.0256 -0.0968 0.0753 65 O1 2px -0.0074 -0.0088 0.0055 66 O1 2px -0.0002 0.0863 -0.0660 67 O1 2px -0.0198 0.0913 -0.0652 68 O1 2pz 0.0037 -0.0042 -0.0045 69 O1 2pz 0.0029 0.0466 0.0631 70 O1 2pz 0.0051 -0.1024 -0.1430 71 O1 3d0 -0.0056 0.0009 -0.0028 72 O1 3d1+ 0.0021 -0.0106 -0.0131 73 O1 3d2+ -0.0028 -0.0055 0.0036 74 O23 1s -0.0048 -0.0678 0.0457 75 O23 1s 0.0492 -0.1937 0.1506 76 O23 2px 0.0069 0.0088 -0.0055 77 O23 2px 0.0019 -0.0864 0.0660 78 O23 2px 0.0214 -0.0913 0.0654 79 O23 2py 0.0120 0.0153 -0.0095 80 O23 2py 0.0030 -0.1496 0.1143 81 O23 2py 0.0359 -0.1582 0.1130 82 O23 2pz 0.0073 -0.0084 -0.0091 83 O23 2pz 0.0047 0.0933 0.1262 84 O23 2pz 0.0054 -0.2050 -0.2863 85 O23 3d2- -0.0045 -0.0096 0.0063 86 O23 3d1- -0.0035 0.0184 0.0228 87 O23 3d0 -0.0111 0.0018 -0.0056 88 O23 3d1+ -0.0019 0.0106 0.0131 89 O23 3d2+ 0.0027 0.0055 -0.0036 90 N12 1s -0.0188 -0.0040 -0.0023 91 N12 2px 0.0058 0.0011 -0.0006 92 N12 2px 0.0042 0.0036 -0.0394 93 N12 2py 0.0100 0.0019 -0.0011 94 N12 2py 0.0061 0.0062 -0.0684 95 N12 2pz 0.0060 0.0020 -0.0029 96 N12 2pz 0.0194 -0.0087 -0.0302 97 N3 1s -0.0095 -0.0020 -0.0011 98 N3 2px -0.0060 -0.0011 0.0006 99 N3 2px -0.0038 -0.0036 0.0395 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0101 -0.0044 -0.0152 102 N45 1s -0.0004 0.0010 0.0056 103 N45 2px -0.0003 0.0008 -0.0009 104 N45 2px -0.0053 0.0390 0.0115 105 N45 2py -0.0004 0.0015 -0.0016 106 N45 2py -0.0096 0.0676 0.0200 107 N45 2pz 0.0008 -0.0030 0.0012 108 N45 2pz -0.0042 -0.0242 -0.0174 109 N6 1s -0.0002 0.0005 0.0028 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0055 -0.0390 -0.0115 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0018 -0.0121 -0.0087 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2714 -2.9687 -1.5344 -0.9115 -0.8423 -0.7850 -0.7717 -0.7312 -0.7148 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0085 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 -0.0026 0.0054 -0.0002 0.0006 2 FE1 2py -0.0006 0.7330 -0.0340 0.0437 -0.0116 0.0684 -0.0187 0.0381 -0.0016 0.0043 3 FE1 2py 0.0001 0.3969 -0.0121 0.0191 -0.0107 0.0320 -0.0161 0.0478 -0.0019 -0.0054 4 FE1 2py -0.0044 0.0063 0.0161 -0.0067 0.0467 -0.0881 -0.0259 -0.0014 0.0026 0.0043 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0367 -0.0495 0.1168 -0.2405 0.0089 0.0303 6 FE1 3d2- -0.0001 0.0005 -0.0094 0.0159 0.0043 0.0322 0.0515 -0.0191 -0.0013 -0.5636 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0036 0.0026 0.0148 0.0474 -0.0309 -0.0003 -0.1708 8 FE1 3d2- 0.0038 -0.0006 -0.0055 0.0319 0.0715 0.0032 -0.0192 -0.0855 0.0045 0.0477 9 FE1 3d1- 0.0000 0.0001 -0.0137 0.0432 -0.0060 0.0307 0.0182 -0.0497 0.0016 -0.2824 10 FE1 3d1- 0.0011 0.0010 -0.0108 0.0199 -0.0057 0.0149 0.0222 -0.0671 0.0023 -0.0862 11 FE1 3d1- -0.0007 0.0001 0.0043 -0.0104 -0.0521 0.0061 0.1314 -0.2093 0.0050 0.0402 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 -0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 -0.0011 0.0006 0.0002 0.0006 16 FE2 2py -0.7498 -0.0009 -0.0310 0.0445 -0.0686 -0.0595 -0.0082 0.0043 0.0013 0.0045 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0094 -0.0470 -0.0172 0.0044 0.0090 0.0006 -0.0058 18 FE2 2py 0.0046 0.0002 0.0320 -0.0648 0.0597 0.1242 0.0615 -0.0593 -0.0104 0.0099 19 FE2 2py 0.0006 0.0001 -0.0011 0.0147 0.2607 0.0335 -0.1051 0.0096 0.0000 0.0282 20 FE2 3d2- -0.0009 0.0002 -0.0128 0.0374 0.0634 -0.0756 0.0202 0.0339 -0.0025 -0.6188 21 FE2 3d2- 0.0000 -0.0001 -0.0103 0.0217 0.0616 -0.0445 0.0079 0.0256 -0.0014 -0.1347 22 FE2 3d2- -0.0045 -0.0008 -0.0018 0.0193 0.0721 -0.0355 0.0461 -0.0868 -0.0016 0.0492 23 FE2 3d1- 0.0030 0.0001 0.0205 -0.0899 -0.0719 0.0573 0.0529 0.0080 -0.0033 0.1861 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0530 -0.0826 0.0275 0.0454 0.0065 -0.0020 0.0334 25 FE2 3d1- 0.0006 -0.0004 0.0068 -0.0491 -0.1848 0.0206 0.1375 -0.0599 -0.0107 -0.0254 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0016 0.0017 0.0011 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 -0.0003 0.0001 0.0000 -0.0003 29 H23 1s -0.0005 0.0001 -0.1615 -0.3179 0.0313 -0.0145 -0.0653 -0.0392 0.0030 -0.0384 30 H23 1s -0.0033 0.0008 -0.0177 -0.1351 -0.1291 0.0086 -0.0531 0.1186 -0.0084 -0.0792 31 O1 2py -0.0005 0.0006 0.0038 -0.0672 0.1147 -0.0665 0.4108 0.2183 0.3328 0.0453 32 O1 2py -0.0010 0.0012 0.0010 -0.0510 0.0851 -0.0553 0.3365 0.1970 0.2822 0.0409 33 O1 2py -0.0007 -0.0003 0.0007 -0.0168 -0.1137 0.0033 0.0517 0.1762 0.0761 -0.0415 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 0.0016 0.0012 0.0035 0.0008 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 -0.0015 -0.0016 -0.0016 -0.0007 36 O23 1s -0.0031 0.0065 0.6238 -0.0931 -0.0210 -0.0217 -0.0522 0.0070 0.0038 -0.0836 37 O23 1s 0.0087 -0.0075 -0.7409 0.1474 -0.0666 0.0485 0.1199 0.1278 -0.0162 0.1364 38 O23 2px 0.0026 -0.0034 0.0210 0.3980 -0.1213 0.0841 -0.2501 -0.1124 0.6354 0.0094 39 O23 2px 0.0009 -0.0027 0.0028 0.3277 -0.1178 0.0740 -0.2026 -0.0820 0.5316 0.0189 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0060 -0.0438 -0.0518 0.1435 0.0323 41 O23 2py 0.0033 -0.0046 0.0453 0.5595 0.0147 -0.0042 0.3112 0.1355 -0.3750 0.1080 42 O23 2py 0.0004 -0.0021 0.0105 0.4686 -0.0436 0.0010 0.2536 0.1612 -0.3195 0.1160 43 O23 2py -0.0044 -0.0010 0.0211 0.0832 -0.2256 0.0184 0.0143 0.2427 -0.0976 -0.0283 44 O23 2pz -0.0040 -0.0053 0.0055 -0.0516 -0.0267 0.7741 0.1732 -0.0869 -0.0084 -0.0249 45 O23 2pz -0.0063 -0.0048 0.0080 -0.0324 0.0233 0.6407 0.1017 -0.0399 -0.0047 -0.0109 46 O23 2pz -0.0082 0.0012 0.0023 -0.0201 -0.2072 0.0607 0.2427 -0.2026 0.0025 0.0140 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0009 -0.0007 -0.0015 -0.0003 -0.0042 -0.0027 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0046 0.0010 -0.0048 0.0027 0.0020 -0.0024 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0028 -0.0048 0.0037 0.0044 -0.0005 0.0015 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 -0.0007 0.0031 -0.0035 -0.0006 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0116 -0.0008 0.0003 0.0023 0.0010 -0.0059 0.0026 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0042 -0.0209 0.0533 -0.1278 0.0046 0.0104 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0138 0.0561 -0.1320 0.3211 -0.0093 -0.0358 54 N12 2px -0.0015 -0.0011 0.0030 -0.0124 -0.0240 0.0517 -0.1275 0.3266 -0.0162 -0.0595 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0235 0.0893 -0.2285 0.5477 -0.0210 -0.0578 56 N12 2py -0.0005 -0.0036 -0.0041 -0.0041 -0.0279 0.1214 -0.2880 0.6874 -0.0227 -0.1141 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0213 0.0798 -0.1935 0.4540 -0.0162 -0.0468 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0042 0.0733 -0.2376 0.5428 -0.0188 -0.0894 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 0.0001 -0.0035 0.0015 0.0021 60 N3 2py 0.0007 -0.0009 -0.0048 0.0087 0.0088 0.0177 -0.0329 0.0613 -0.0042 -0.0058 61 N45 1s -0.0020 0.0000 -0.0008 0.0167 0.1319 0.0079 -0.0366 -0.0098 0.0016 0.0131 62 N45 2px 0.0012 0.0000 0.0005 -0.0398 -0.3304 -0.0257 0.0889 0.0275 -0.0013 -0.0409 63 N45 2px 0.0034 0.0004 0.0013 -0.0375 -0.3259 -0.0099 0.0649 0.0446 -0.0001 -0.0544 64 N45 2py 0.0020 0.0000 0.0015 -0.0692 -0.5665 -0.0351 0.1517 0.0442 -0.0083 -0.0673 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0765 -0.7240 -0.0574 0.1915 0.0555 -0.0110 -0.1047 66 N45 2pz -0.0019 0.0000 -0.0007 0.0544 0.4649 0.0331 -0.1177 -0.0347 0.0051 0.0543 67 N45 2pz -0.0011 0.0001 -0.0042 0.0682 0.4972 0.0205 -0.1825 -0.0197 0.0119 0.0750 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 -0.0013 -0.0015 0.0015 0.0019 69 N6 2py -0.0008 -0.0005 -0.0031 -0.0042 -0.0691 -0.0200 0.0368 -0.0105 -0.0007 -0.0046 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1632 -0.1319 -0.0827 -0.0567 -0.0299 -0.0225 -0.0145 Occ. No. 1.0179 0.9821 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0010 -0.0014 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 0.0004 2 FE1 2py 0.0026 0.0074 -0.0099 -0.0136 0.0122 -0.0178 -0.0047 0.0081 0.0005 0.0031 3 FE1 2py -0.0023 -0.0022 0.0019 0.0079 -0.0006 -0.0154 0.0002 0.0124 0.0026 -0.0035 4 FE1 2py -0.0271 0.0046 0.0445 -0.2856 0.0849 0.5072 0.2329 -0.2254 -0.0369 0.1818 5 FE1 2py 0.0206 0.0218 -0.0432 0.1596 -2.2978 -0.2153 -1.1991 -0.3713 -0.0748 0.4138 6 FE1 3d2- 0.2676 0.2676 0.5647 0.0147 0.0014 0.0137 0.0194 0.0000 -0.0041 -0.0482 7 FE1 3d2- 0.0896 0.0842 0.1656 0.0145 -0.0117 -0.0234 -0.0142 -0.0165 -0.0032 -0.0276 8 FE1 3d2- 0.0035 0.0394 -0.0089 -0.0640 0.2714 0.4566 0.3626 0.4955 0.0303 -0.0907 9 FE1 3d1- -0.5567 -0.5588 0.2816 0.0060 0.0214 0.0217 0.0292 0.0110 0.0027 0.0464 10 FE1 3d1- -0.1801 -0.1786 0.0814 0.0181 -0.0021 -0.0099 0.0007 0.0073 0.0034 0.0323 11 FE1 3d1- 0.0573 0.0165 -0.0945 0.0677 0.3067 -0.2394 0.0340 -0.1160 -0.0147 -0.0752 12 FE1 4f3- 0.0001 0.0001 -0.0001 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 0.0019 14 FE1 4f1- 0.0003 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0008 0.0016 0.0012 -0.0038 -0.0004 -0.0018 -0.0020 0.0047 0.0007 0.0034 16 FE2 2py -0.0057 0.0115 0.0086 -0.0280 -0.0031 -0.0132 -0.0146 0.0343 0.0053 0.0254 17 FE2 2py 0.0048 -0.0039 -0.0028 0.0061 -0.0107 -0.0030 -0.0038 0.0037 0.0037 0.0211 18 FE2 2py 0.0255 -0.0176 -0.0493 -0.2083 0.2438 0.3402 0.3339 -0.0429 -0.0409 -0.3884 19 FE2 2py -0.0281 0.0246 0.0423 1.5912 1.3798 -1.0584 -0.0373 1.5983 0.0792 -0.6293 20 FE2 3d2- -0.1833 0.1809 -0.6165 0.0081 0.0008 0.0503 -0.0276 -0.0214 0.0010 0.0104 21 FE2 3d2- -0.0509 0.0458 -0.1269 0.0119 0.0165 -0.0101 -0.0059 -0.0034 0.0034 -0.0094 22 FE2 3d2- 0.0048 0.0230 0.0029 -0.1143 -0.2860 0.2097 0.0534 0.1292 -0.0644 0.1704 23 FE2 3d1- -0.6210 0.6155 0.1843 0.0220 0.0239 -0.0037 -0.0322 -0.0216 -0.0017 -0.0051 24 FE2 3d1- -0.1353 0.1283 0.0294 -0.0220 0.0086 0.0454 -0.0018 -0.0122 0.0016 0.0052 25 FE2 3d1- 0.0712 -0.0516 -0.0879 0.2621 0.1512 -0.1802 0.0557 0.2641 -0.0457 -0.0905 26 FE2 4f3- 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0002 -0.0001 0.0008 0.0005 0.0006 0.0010 -0.0007 -0.0025 -0.0005 -0.0007 28 FE2 4f1- 0.0007 -0.0005 0.0000 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 0.0006 29 H23 1s 0.0023 -0.0429 0.0024 0.0008 0.0102 -0.0515 -0.0743 -0.0329 -0.0055 -0.0419 30 H23 1s 0.0052 -0.0687 0.0070 -0.2408 0.0397 0.6612 0.5965 -0.2020 0.0160 0.1708 31 O1 2py 0.0023 -0.0642 0.0090 -0.0466 0.0339 0.0712 -0.0233 0.0732 -0.0460 -0.0411 32 O1 2py -0.0019 -0.0656 0.0091 -0.0063 0.0234 0.0947 -0.0235 0.1367 -0.0839 -0.0753 33 O1 2py -0.0022 -0.0446 0.0027 -0.2989 0.1599 -0.2435 0.1057 -0.9676 0.3876 0.3017 34 O1 3d2- -0.0009 -0.0010 -0.0003 -0.0014 0.0007 -0.0026 -0.0022 -0.0010 0.0020 0.0018 35 O1 3d1- 0.0008 0.0007 0.0006 -0.0003 -0.0015 0.0017 -0.0040 0.0004 -0.0020 0.0056 36 O23 1s 0.0056 -0.0603 0.0107 -0.0515 0.0313 -0.0754 -0.0828 0.0217 -0.0018 -0.0115 37 O23 1s 0.0026 0.0804 -0.0326 0.3434 -0.1718 0.0116 0.0747 -0.0413 -0.0190 -0.0110 38 O23 2px -0.0119 0.1024 -0.0077 0.0085 -0.0020 -0.1321 -0.0598 -0.0907 -0.0747 -0.0154 39 O23 2px -0.0034 0.1070 -0.0148 -0.0735 0.0327 -0.1080 -0.0592 -0.1700 -0.1509 -0.0271 40 O23 2px 0.0103 0.0350 -0.0066 -0.2870 0.0070 1.5537 1.2544 0.5053 0.5558 0.3019 41 O23 2py -0.0145 0.0478 0.0057 -0.0902 0.0688 -0.0945 -0.1663 -0.0445 0.0292 -0.0992 42 O23 2py -0.0086 0.0529 -0.0056 -0.1641 0.1072 -0.0262 -0.1928 -0.1101 0.0508 -0.1665 43 O23 2py 0.0130 -0.0291 -0.0097 -0.9923 0.3302 2.3699 2.6081 -0.5989 -0.2153 0.9546 44 O23 2pz 0.0612 -0.0339 -0.1768 -0.0739 -0.0819 -0.0171 -0.0270 0.1073 0.0121 -0.0349 45 O23 2pz 0.0545 -0.0231 -0.1673 -0.1088 -0.0894 0.0010 -0.0419 0.1402 0.0259 -0.0465 46 O23 2pz 0.0717 -0.0090 -0.1219 -0.1127 -1.0098 0.0155 -0.3635 -1.0615 -0.1805 1.0563 47 O23 3d2- -0.0009 -0.0039 0.0009 0.0038 -0.0022 0.0019 0.0034 -0.0034 -0.0014 0.0019 48 O23 3d1- -0.0029 -0.0003 0.0051 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 -0.0010 49 O23 3d0 0.0006 0.0038 0.0014 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0004 0.0047 50 O23 3d1+ -0.0025 -0.0011 0.0021 -0.0004 0.0002 -0.0013 0.0045 0.0008 -0.0047 -0.0052 51 O23 3d2+ -0.0005 0.0012 -0.0007 -0.0038 0.0021 -0.0039 -0.0042 0.0019 -0.0026 0.0005 52 N12 1s 0.0075 0.0084 -0.0140 -0.0105 0.0133 -0.0070 0.0028 0.0003 -0.0004 0.0093 53 N12 2px -0.0173 -0.0203 0.0431 -0.0008 0.0421 -0.0209 0.0180 -0.0323 0.0236 0.1963 54 N12 2px -0.0333 -0.0461 0.0572 0.0064 0.1317 -0.1630 -0.0245 -0.2024 0.0222 0.6219 55 N12 2py -0.0385 -0.0426 0.0717 0.0196 -0.0053 0.0347 0.0330 -0.0041 -0.0009 -0.0211 56 N12 2py -0.0735 -0.0781 0.1336 -0.0418 0.2125 0.1587 0.1618 -0.0723 0.0166 -0.0145 57 N12 2pz -0.0345 -0.0375 0.0564 -0.0039 0.0261 0.0378 0.0288 0.0380 -0.0155 -0.1832 58 N12 2pz -0.0637 -0.0569 0.1177 -0.0719 0.1762 0.1971 0.1411 0.1083 -0.0254 -0.5402 59 N3 2py -0.0041 -0.0036 -0.0014 0.0094 -0.0345 0.0293 -0.0012 0.0149 -0.0032 -0.1362 60 N3 2py -0.0075 0.0009 0.0167 -0.0259 0.0089 0.2057 0.1031 0.1189 -0.0294 -0.4043 61 N45 1s -0.0134 0.0148 0.0160 -0.0274 -0.0047 -0.0037 0.0032 0.0164 0.0030 0.0067 62 N45 2px 0.0352 -0.0390 -0.0451 -0.0493 -0.0486 -0.0942 0.1489 0.0058 0.3027 -0.0500 63 N45 2px 0.0395 -0.0500 -0.0468 -0.1644 -0.0868 -0.3129 0.4826 -0.0061 0.9613 -0.2444 64 N45 2py 0.0652 -0.0706 -0.0773 0.0454 -0.0027 0.0552 0.0865 -0.2742 -0.1935 -0.0506 65 N45 2py 0.0981 -0.1032 -0.1199 -0.0891 -0.0524 0.1791 0.3552 -0.8878 -0.6096 -0.2512 66 N45 2pz -0.0541 0.0572 0.0599 0.0025 -0.0172 -0.1462 0.2152 -0.1259 -0.0120 -0.1084 67 N45 2pz -0.0817 0.0801 0.1043 0.0212 0.0174 -0.3006 0.6453 -0.3850 -0.0052 -0.3421 68 N6 2py 0.0020 -0.0013 0.0006 0.0633 0.0439 0.1238 -0.0846 -0.1562 0.1621 -0.0365 69 N6 2py 0.0138 -0.0073 -0.0182 0.0934 0.0622 0.4223 -0.2284 -0.4688 0.4980 -0.0967 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0093 0.0295 0.0337 0.0735 0.0803 0.1049 0.1455 0.1905 0.2291 0.2547 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0022 -0.0017 0.0139 -0.0101 -0.0034 0.0011 2 FE1 2py 0.0226 0.0076 0.0077 -0.0267 -0.0157 -0.0123 0.1009 -0.0738 -0.0248 0.0083 3 FE1 2py -0.0141 -0.0001 0.0138 -0.0321 -0.0266 -0.0042 0.0819 -0.0615 -0.0483 0.0204 4 FE1 2py 0.2621 -0.0060 -0.4327 0.7133 0.5012 0.2509 -1.2418 0.7554 0.7855 -0.5715 5 FE1 2py 1.6802 0.3890 -0.2915 0.1976 0.7825 -0.7429 0.5097 -0.2933 -0.6742 0.1757 6 FE1 3d2- -0.0161 -0.0120 -0.0328 0.0085 0.0002 0.0055 0.0310 -0.0330 -0.0297 -0.0826 7 FE1 3d2- -0.0245 -0.0121 -0.0590 0.0072 0.0040 -0.0126 -0.0044 0.0270 -0.0612 -0.1224 8 FE1 3d2- 0.1838 0.0761 0.9638 -0.2312 -0.2566 0.1669 -0.4119 -0.0463 0.5701 2.6464 9 FE1 3d1- 0.0208 0.0081 0.0012 -0.0044 0.0030 -0.0137 0.0467 -0.0075 -0.0332 0.0862 10 FE1 3d1- 0.0136 0.0093 0.0303 -0.0188 -0.0063 -0.0177 -0.0384 0.0388 0.0010 0.1043 11 FE1 3d1- -0.3546 -0.1050 -0.7022 0.1509 0.1639 0.0109 0.1031 0.3921 -0.5243 -1.9633 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 -0.0001 -0.0002 -0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 -0.0008 -0.0024 -0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 0.0013 -0.0026 0.0005 15 FE2 2py 0.0056 0.0002 0.0064 0.0077 -0.0047 0.0169 0.0058 0.0010 -0.0013 -0.0080 16 FE2 2py 0.0413 0.0012 0.0472 0.0567 -0.0349 0.1253 0.0432 0.0075 -0.0094 -0.0594 17 FE2 2py 0.0296 -0.0015 0.0139 0.0338 -0.0284 0.0710 0.0323 0.0152 -0.0248 -0.0323 18 FE2 2py -0.7543 -0.0196 -0.1777 -0.9615 0.2719 -1.5350 -0.5157 -0.3681 0.5387 0.5494 19 FE2 2py -0.0454 -0.0582 1.4489 -0.1174 -0.3381 0.3112 -0.4202 0.6116 0.0982 0.3354 20 FE2 3d2- -0.0138 -0.0054 0.0227 0.0000 -0.0337 0.0322 -0.0424 -0.0729 -0.0343 0.0077 21 FE2 3d2- -0.0285 -0.0091 0.0232 -0.0213 -0.0383 0.0005 -0.0613 -0.0338 -0.0448 0.0352 22 FE2 3d2- 0.6276 0.1967 -0.7500 0.3374 1.0693 -0.6135 1.4519 1.7533 0.7036 -1.0148 23 FE2 3d1- -0.0152 -0.0002 -0.0124 -0.0130 0.0051 -0.0263 -0.0299 -0.0716 0.0026 0.0084 24 FE2 3d1- -0.0014 -0.0062 0.0337 0.0086 -0.0481 0.0622 -0.0025 -0.0551 -0.0254 -0.0187 25 FE2 3d1- 0.2638 0.1160 -0.2917 0.2693 0.8253 -0.3509 0.6573 1.3040 0.8813 -0.5192 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0004 0.0001 0.0012 -0.0017 -0.0009 -0.0005 0.0020 0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0004 -0.0017 0.0011 0.0008 0.0018 -0.0023 0.0009 29 H23 1s 0.0120 0.0062 0.0423 0.0326 0.0401 0.0147 -0.0054 -0.1553 0.2320 -0.0978 30 H23 1s -0.2073 0.0183 -0.0563 0.1092 0.1566 0.2304 0.0102 -2.0452 3.4068 -1.0975 31 O1 2py 0.0681 0.0625 0.0667 -0.0247 0.0420 0.0307 -0.0122 -0.0958 -0.0983 -0.0989 32 O1 2py 0.1075 0.1353 0.1657 -0.0964 0.1074 0.0710 -0.0784 -0.2114 -0.2700 -0.2500 33 O1 2py -1.1290 -0.9814 -0.9271 0.6195 -1.7307 0.2598 0.0400 -0.8080 -0.1750 -0.7392 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0038 -0.0094 0.0048 0.0064 -0.0112 -0.0054 -0.0093 35 O1 3d1- -0.0017 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 -0.0009 -0.0002 0.0064 36 O23 1s 0.0699 0.0162 0.0451 0.0151 0.0008 0.0356 0.0592 -0.0836 0.0289 -0.0546 37 O23 1s -0.1729 -0.0318 -0.2707 -0.1061 0.1697 -0.4548 -0.6848 0.7134 -0.3667 0.4654 38 O23 2px -0.0860 0.0987 -0.0384 -0.0687 0.1022 0.0422 -0.0228 0.0026 0.2546 0.0562 39 O23 2px -0.1607 0.2480 -0.1384 -0.1897 0.3404 0.1384 -0.0387 -0.0445 0.7969 0.1494 40 O23 2px 0.7488 -0.9947 0.3659 1.4460 -0.5888 -1.6176 0.3308 0.1194 2.0314 0.1856 41 O23 2py 0.0599 -0.0370 0.0894 0.0661 0.0495 -0.0749 -0.0426 -0.1696 0.2797 -0.0889 42 O23 2py 0.1084 -0.0866 0.1506 0.2051 0.1486 -0.2086 -0.1775 -0.4567 0.9172 -0.2278 43 O23 2py -1.8133 0.3105 -1.5418 -0.9847 -0.1599 1.5705 0.3478 -1.7087 2.6068 -1.2754 44 O23 2pz -0.0980 -0.0225 0.1441 -0.0284 -0.0854 0.0796 0.0037 0.1561 0.0595 -0.1476 45 O23 2pz -0.1287 -0.0365 0.3395 -0.1172 -0.2642 0.1651 -0.0036 0.3555 0.1477 -0.3637 46 O23 2pz 1.8764 0.2474 -3.3965 2.9863 2.8092 0.3845 0.8463 0.5862 -0.5903 -2.2485 47 O23 3d2- -0.0048 0.0026 -0.0018 -0.0015 0.0028 0.0081 0.0017 -0.0122 0.0199 -0.0051 48 O23 3d1- -0.0056 0.0029 0.0056 -0.0094 -0.0067 -0.0077 0.0046 0.0023 0.0018 0.0003 49 O23 3d0 0.0069 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0143 0.0136 -0.0009 0.0162 50 O23 3d1+ 0.0002 -0.0062 -0.0003 -0.0101 -0.0006 -0.0094 0.0108 0.0024 0.0014 -0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0074 -0.0005 0.0126 0.0053 -0.0071 -0.0199 -0.0083 52 N12 1s 0.0200 0.0068 0.0017 -0.0048 0.0095 -0.0231 0.0810 -0.0485 -0.0121 0.0183 53 N12 2px 0.0198 -0.2175 0.0682 -0.1707 0.1426 0.0195 -0.0233 0.0054 0.0110 -0.0885 54 N12 2px -0.0033 -0.6882 -0.0420 -0.6139 0.6354 0.0750 -0.4198 0.3827 -0.0573 -1.4114 55 N12 2py -0.2458 0.1027 0.0920 0.2227 0.0638 -0.0331 0.0418 0.0139 -0.0066 0.0053 56 N12 2py -0.7548 0.3104 0.1710 0.9664 0.2773 -0.0647 -0.4102 0.4789 0.0308 -0.1811 57 N12 2pz 0.0948 -0.0217 -0.1522 -0.1015 -0.1757 0.0880 -0.0208 -0.0168 0.1052 0.0695 58 N12 2pz 0.2639 -0.0739 -0.2532 -0.4692 -0.8787 0.5016 -0.8503 0.2157 0.6783 0.8085 59 N3 2py -0.0717 -0.1740 0.0039 0.0211 0.1341 0.1071 0.0374 -0.0064 -0.0249 0.0787 60 N3 2py -0.1748 -0.5208 0.1660 0.0595 0.4934 0.4978 0.1384 -0.1266 0.0112 1.1336 61 N45 1s 0.0202 0.0014 0.0519 0.0298 -0.0164 0.0693 -0.0010 0.0224 0.0191 0.0007 62 N45 2px 0.0037 0.0765 -0.0267 -0.0442 0.0964 0.0331 -0.0896 -0.0879 -0.0210 0.0301 63 N45 2px -0.2359 0.2584 0.0099 -0.4339 0.1564 -0.0204 -0.8795 -1.0285 -0.4154 0.4833 64 N45 2py 0.0414 -0.0273 0.0648 -0.0038 -0.0339 -0.0727 0.0202 0.0115 0.0065 0.0260 65 N45 2py -0.0234 -0.1284 0.1526 -0.2675 -0.0975 -0.7378 -0.0045 -0.0073 -0.0620 0.1631 66 N45 2pz 0.1007 0.0193 0.1936 -0.0096 -0.0066 -0.0023 -0.0345 0.0231 -0.0843 0.0001 67 N45 2pz 0.4001 0.0266 1.2669 0.0315 -0.5356 0.6468 -0.3896 -0.3134 -0.4338 0.2621 68 N6 2py 0.0153 0.0564 0.0345 -0.0724 0.0201 0.0270 0.0781 0.0752 0.0015 -0.0175 69 N6 2py 0.1533 0.2700 -0.0059 -0.2344 0.3034 0.0295 0.7265 0.8629 0.2695 -0.3497 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2676 0.3553 0.7103 0.7888 0.8498 0.9946 1.0868 1.1976 1.2135 1.2266 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0004 -0.0182 0.0042 -0.0162 0.0112 0.0021 0.0021 0.0047 0.0049 0.0002 2 FE1 2py 0.0030 -0.1334 0.0314 -0.1215 0.0842 0.0161 0.0160 0.0358 0.0375 0.0013 3 FE1 2py -0.0117 -0.1436 -0.0141 0.0712 -0.0312 -0.0101 -0.0064 -0.0171 -0.0309 -0.0016 4 FE1 2py 1.0147 2.2977 0.3408 -0.2700 -0.1450 0.1765 0.1338 -0.4224 0.2025 0.0230 5 FE1 2py -0.2399 1.1946 -0.3509 0.5374 -0.3497 -0.2250 0.0222 0.3928 -0.2352 -0.0258 6 FE1 3d2- -0.0514 0.0125 -0.0485 0.0052 -0.0688 -0.4340 0.2464 -0.1132 0.0801 0.0098 7 FE1 3d2- -0.0536 0.0185 0.1060 -0.1601 0.2246 0.9230 -0.5589 0.2191 -0.1637 -0.0196 8 FE1 3d2- 1.2937 -0.9170 0.2401 0.1553 -0.4029 -1.1782 0.7043 0.0949 -0.2638 -0.0457 9 FE1 3d1- -0.0233 0.0071 -0.0266 0.1950 0.0232 0.2760 -0.0921 -0.1899 0.1480 0.0217 10 FE1 3d1- -0.0041 0.0448 0.0945 -0.5757 0.0743 -0.5428 0.1582 0.3944 -0.3463 -0.0476 11 FE1 3d1- -0.5424 -2.2286 -0.4145 0.7594 -0.2905 0.7037 -0.3046 0.0527 0.2675 0.0447 12 FE1 4f3- 0.0001 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 -0.0015 -0.0016 -0.0008 0.0002 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 0.0010 0.0006 0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0125 -0.0190 -0.0032 0.0065 0.0067 0.0031 0.0054 0.0039 -0.0002 16 FE2 2py 0.1017 0.0935 -0.1440 -0.0246 0.0496 0.0515 0.0239 0.0414 0.0306 -0.0018 17 FE2 2py 0.0571 0.0612 0.0971 0.0170 -0.0372 -0.0303 -0.0410 -0.0432 -0.0184 0.0020 18 FE2 2py -0.6755 -2.0020 -0.4196 0.2038 0.0752 -0.0941 0.4416 -0.1289 0.1155 0.0186 19 FE2 2py -1.0736 -0.7441 0.6381 -0.1731 -0.3221 -0.1794 -0.2499 0.0668 -0.3452 -0.0202 20 FE2 3d2- -0.0407 0.0203 0.0261 -0.1735 -0.4048 0.2138 0.2331 0.0778 0.0394 0.0029 21 FE2 3d2- -0.0066 -0.0171 -0.2042 0.3597 1.0084 -0.4877 -0.5611 -0.2059 -0.0817 -0.0059 22 FE2 3d2- 0.9992 -0.0633 0.1301 -0.2097 -1.4944 0.3531 0.2043 0.4580 0.6015 0.0455 23 FE2 3d1- 0.0374 -0.0193 -0.2041 -0.1448 -0.2384 -0.1031 -0.3868 -0.1111 0.1077 0.0115 24 FE2 3d1- 0.0348 0.0550 0.6643 0.3713 0.4826 0.2075 0.9362 0.2720 -0.2855 -0.0317 25 FE2 3d1- -1.4980 -1.7869 -0.9975 -0.2609 -0.6688 0.1818 -0.2700 0.1352 0.6463 0.0600 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 -0.0002 0.0002 -0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 0.0016 0.0012 0.0025 0.0012 0.0032 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 -0.0004 0.0014 -0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0179 0.0031 -0.1447 -0.2401 0.1158 -0.0879 -0.4280 1.2550 -0.6588 -0.0778 30 H23 1s 1.0262 -0.3386 0.1644 0.3600 0.2658 0.5503 1.1820 -2.7444 1.6386 0.1916 31 O1 2py 0.0094 -0.0078 -0.0790 -0.1778 -0.0636 -0.0974 0.0467 -0.0023 -0.0370 0.0231 32 O1 2py -0.0394 -0.0217 0.0825 0.1808 0.0349 0.0751 -0.0806 -0.0205 -0.0136 -0.0449 33 O1 2py -0.1649 0.0222 -0.2047 -0.0936 0.9437 0.4695 -0.2052 -0.2994 0.1544 0.1814 34 O1 3d2- 0.0091 -0.0081 -0.0131 -0.0342 -0.0410 -0.0446 0.0097 0.0031 0.0084 0.0043 35 O1 3d1- 0.0046 0.0083 -0.0204 0.0050 -0.0298 0.0446 -0.0199 0.0029 0.0010 0.0162 36 O23 1s 0.1005 -0.0656 -0.0184 -0.0260 0.0095 -0.0522 -0.2145 0.1154 -0.0986 -0.0097 37 O23 1s -1.6305 0.9379 -0.2929 -0.3057 0.2142 0.0213 -0.0924 0.2873 -0.1858 -0.0146 38 O23 2px 0.0201 -0.0011 0.1173 0.2122 0.0772 0.1429 -0.0066 0.1464 -0.1199 0.0509 39 O23 2px 0.0706 0.0880 -0.0245 -0.0647 -0.0632 -0.0044 0.3493 -0.1639 0.2704 -0.0772 40 O23 2px 1.7419 -0.7715 0.2278 0.0849 -0.7913 -0.1889 0.7907 -0.6567 0.5314 0.3379 41 O23 2py 0.0620 -0.0400 0.0461 0.0156 -0.0034 0.0503 0.0907 0.2281 -0.2179 -0.0431 42 O23 2py 0.0421 0.0874 0.1184 0.2422 -0.0347 0.1429 0.4345 -0.2971 0.3577 0.0802 43 O23 2py 2.6794 -1.0807 0.0019 -0.0231 0.5397 0.6227 0.9635 -1.7800 1.3084 -0.0135 44 O23 2pz 0.1051 0.2415 -0.0859 0.0689 0.0246 -0.1771 -0.1468 -0.1396 0.0321 0.0071 45 O23 2pz 0.3165 0.8044 -0.0688 0.0310 -0.0621 -0.0378 -0.2514 -0.2219 0.2455 0.0264 46 O23 2pz 0.2736 1.0153 -0.7466 0.2786 -0.7778 0.9621 -0.2191 0.3471 0.3998 0.0380 47 O23 3d2- -0.0050 0.0054 -0.0371 -0.0655 -0.0107 -0.0515 -0.0727 0.1691 -0.0688 -0.0142 48 O23 3d1- -0.0037 -0.0063 0.0262 -0.0156 -0.0126 0.0618 0.0686 0.0751 -0.0425 -0.0211 49 O23 3d0 0.0141 -0.0073 0.0070 0.0235 0.0428 0.0376 -0.0255 -0.0967 0.0588 0.0064 50 O23 3d1+ -0.0071 -0.0132 0.0386 -0.0147 0.0269 -0.0155 0.0625 0.0406 -0.0295 0.0239 51 O23 3d2+ 0.0133 -0.0111 0.0066 -0.0014 -0.0403 -0.0210 0.0528 -0.0939 0.0488 -0.0007 52 N12 1s -0.0344 0.0867 0.0353 -0.1337 0.0747 0.0187 -0.0071 -0.0270 0.0205 0.0021 53 N12 2px -0.0561 0.0324 -0.1227 0.4400 -0.2369 0.0639 -0.0837 0.2421 0.0773 -0.2567 54 N12 2px -0.2904 0.0251 0.1012 -0.4713 0.2536 0.3756 -0.1562 -0.2408 0.1070 0.1573 55 N12 2py -0.0147 0.0675 -0.1471 0.5278 -0.3369 -0.0540 -0.0076 0.2335 -0.2074 0.1153 56 N12 2py 0.4540 -0.1430 0.3875 -1.1404 0.4531 0.2307 -0.0684 -0.1637 0.1637 -0.0603 57 N12 2pz -0.0753 0.1049 -0.1866 0.4933 -0.2372 -0.1912 0.0472 0.0798 -0.2431 -0.0109 58 N12 2pz 0.4808 0.5742 0.3765 -0.9553 0.4756 -0.0259 0.0397 -0.1963 0.1220 -0.0027 59 N3 2py 0.0408 0.0127 0.0329 -0.1145 0.0381 -0.0753 0.0619 -0.0882 -0.1307 -0.1240 60 N3 2py 0.4818 -0.0727 0.1086 -0.1659 0.0097 -0.2137 0.1058 0.1198 -0.0359 0.0425 61 N45 1s -0.0878 -0.0463 -0.1436 -0.0193 0.0469 0.0246 0.0285 0.0019 0.0184 0.0003 62 N45 2px -0.0529 0.0250 0.4792 0.0920 -0.0650 -0.2073 -0.2395 0.3737 0.5528 0.9908 63 N45 2px 0.1051 0.1776 -0.5052 0.0508 0.5515 -0.0321 0.1006 -0.4640 -0.4987 -0.7638 64 N45 2py -0.0596 -0.0405 0.5608 0.0769 -0.2024 -0.2592 -0.3201 0.0746 -0.0090 -0.5351 65 N45 2py 0.5215 -0.1390 -1.2477 -0.0849 0.4096 0.0371 0.0815 -0.1657 0.2086 0.4212 66 N45 2pz 0.1494 0.0197 -0.5359 0.0019 0.2201 0.0652 0.3533 0.5315 0.5294 0.0532 67 N45 2pz 0.1315 0.5682 1.1244 0.1071 -0.1113 -0.1404 -0.1400 -0.3395 -0.7209 -0.0708 68 N6 2py 0.0110 -0.0323 -0.1315 -0.0391 -0.0441 0.0517 0.0387 -0.2410 -0.5965 0.5292 69 N6 2py 0.1604 -0.2022 -0.1851 -0.0858 -0.2723 0.0464 -0.0416 0.2855 0.6190 -0.3891 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2586 1.2663 1.2906 1.3009 1.3145 1.3217 1.3382 1.4187 1.4622 2.1998 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0018 -0.0003 -0.0076 -0.0038 0.0011 0.0064 0.0055 -0.0381 0.0105 -0.0430 2 FE1 2py 0.0134 -0.0022 -0.0580 -0.0287 0.0082 0.0488 0.0420 -0.2929 0.0804 -0.3410 3 FE1 2py -0.0039 0.0024 0.0594 0.0442 -0.0117 -0.0648 -0.0195 0.2556 -0.0256 0.4208 4 FE1 2py -0.0996 -0.0091 -0.1923 -0.1784 0.0395 0.3394 -0.1071 -0.7294 -1.0442 -0.9945 5 FE1 2py 0.0616 0.0277 0.1019 -0.3121 0.1061 -0.2432 -0.1771 -0.0757 0.1656 -0.2848 6 FE1 3d2- -0.0516 -0.0076 -0.2557 -0.1076 0.0308 -0.0671 0.0787 -0.0011 -0.0284 -0.0226 7 FE1 3d2- 0.0879 0.0171 0.6305 0.3159 -0.0922 0.1253 -0.1817 0.2490 0.1402 0.1096 8 FE1 3d2- 0.3396 -0.0616 -1.0096 0.2556 -0.1684 0.3977 0.3831 -0.2730 0.4386 0.1715 9 FE1 3d1- -0.1870 -0.0073 -0.2236 -0.2736 0.1041 0.0722 0.1125 -0.0194 0.0490 -0.0551 10 FE1 3d1- 0.3954 0.0177 0.5371 0.6944 -0.2577 -0.2976 -0.2451 0.4008 -0.0377 0.2502 11 FE1 3d1- -0.3460 0.0265 0.4613 -0.5426 0.3058 -0.2035 0.1922 0.1123 0.6576 0.2717 12 FE1 4f3- -0.0002 0.0095 0.0003 -0.0006 -0.0014 0.0002 0.0007 0.0001 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0044 0.0011 0.0001 0.0047 -0.0016 0.0128 0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 -0.0040 -0.0032 0.0116 -0.0057 0.0103 15 FE2 2py 0.0010 0.0001 -0.0092 -0.0005 -0.0002 0.0058 0.0094 -0.0429 0.0125 0.1237 16 FE2 2py 0.0075 0.0009 -0.0710 -0.0034 -0.0016 0.0450 0.0729 -0.3345 0.0984 0.9982 17 FE2 2py 0.0015 0.0000 0.0617 -0.0086 0.0055 -0.0626 -0.0739 0.3197 -0.1579 -1.2573 18 FE2 2py 0.0039 -0.0129 0.0945 0.1368 -0.0435 0.1884 0.0987 -0.2191 1.2975 1.3039 19 FE2 2py -0.3051 0.0009 -0.2703 0.0363 -0.0202 -0.1429 0.1234 -0.1784 -0.0695 0.4025 20 FE2 3d2- -0.0193 0.0007 -0.0143 -0.0372 0.0220 -0.0503 0.0522 -0.0081 0.0441 0.0499 21 FE2 3d2- 0.0772 -0.0012 0.0677 0.0962 -0.0615 0.1118 -0.2005 0.1645 -0.2714 -0.1216 22 FE2 3d2- -0.0787 -0.0094 0.1678 -0.5962 0.3193 0.3084 0.3565 -0.4121 -0.1311 -0.5043 23 FE2 3d1- -0.0219 0.0016 0.0364 -0.0054 0.0033 -0.0662 -0.0231 0.0455 -0.0252 -0.0098 24 FE2 3d1- 0.0298 -0.0061 -0.1344 0.0443 -0.0212 0.2582 0.1221 -0.3386 0.3043 0.0303 25 FE2 3d1- -0.1617 0.0026 0.4594 -0.2046 0.1449 0.0756 0.0865 0.1516 0.6598 0.4065 26 FE2 4f3- -0.0004 0.0087 0.0000 0.0003 0.0008 0.0002 0.0001 0.0003 0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 -0.0061 0.0032 -0.0089 0.0162 0.0111 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 -0.0046 -0.0011 0.0139 -0.0058 -0.0031 29 H23 1s -0.0745 0.0063 -0.6656 -0.6102 0.2355 0.0105 0.4379 -0.3774 0.1570 -0.1665 30 H23 1s -0.0515 -0.0316 1.1167 1.1797 -0.5157 0.6725 -0.9254 -1.2778 0.2169 -0.4397 31 O1 2py 0.0001 -0.5996 0.0337 -0.0911 -0.0724 0.7511 -0.0232 0.1697 0.0093 0.0026 32 O1 2py 0.0049 0.8081 0.0074 0.1155 0.0934 -1.1966 0.0344 -0.1766 -0.0465 -0.0037 33 O1 2py -0.1075 -0.5632 0.3089 0.2843 -0.0144 0.2568 -0.4177 0.5335 -0.1538 0.0073 34 O1 3d2- 0.0134 0.0115 0.0054 0.0275 -0.0003 -0.0721 -0.0056 0.0013 -0.0131 -0.1701 35 O1 3d1- -0.0043 0.0026 0.0136 -0.0136 -0.0070 0.0087 0.0000 -0.0021 -0.0222 -0.3521 36 O23 1s 0.0396 0.0140 0.0829 0.0435 -0.0129 -0.1974 -0.0399 0.1119 -0.0040 0.3870 37 O23 1s -0.1880 0.0133 -0.2561 -0.2702 0.0830 -0.1182 -0.0159 0.3328 -0.0759 0.8090 38 O23 2px -0.0889 -0.9752 -0.0600 -0.1914 -0.0877 -0.8253 0.0710 0.4600 -0.1585 0.1188 39 O23 2px -0.0218 1.2804 -0.2760 0.0056 0.1655 1.4918 0.0482 -1.1565 0.3970 -0.3193 40 O23 2px 0.1427 -1.0058 0.0239 0.2349 0.1514 0.0897 0.0804 -0.6269 0.1654 -0.2070 41 O23 2py -0.1355 0.5605 -0.2080 -0.2490 0.2027 0.1870 0.0236 1.1645 -0.2580 0.2079 42 O23 2py -0.0487 -0.7625 -0.2435 -0.0787 -0.1174 0.0429 0.2103 -2.3985 0.6021 -0.5541 43 O23 2py 0.0072 0.5130 0.6453 0.7296 -0.4468 0.7382 -0.5541 0.0378 -0.0612 -0.3625 44 O23 2pz -0.1540 -0.0040 -0.0582 0.1605 -0.0443 -0.0796 0.2424 0.3744 1.3423 0.0212 45 O23 2pz 0.0800 -0.0014 -0.2586 -0.6556 0.2002 0.1358 -0.3819 -0.6975 -2.6141 -0.5031 46 O23 2pz -0.6663 0.0361 0.9209 -0.0500 0.2108 -0.1138 0.5192 0.2975 0.7332 -1.1880 47 O23 3d2- 0.0148 -0.0087 -0.0649 -0.0415 0.0041 -0.0094 0.0457 -0.1067 0.0229 -0.0708 48 O23 3d1- 0.0371 -0.0001 0.0804 0.0687 -0.0093 0.0043 -0.0156 0.0302 0.1683 -0.5024 49 O23 3d0 0.0114 -0.0016 0.0843 0.0721 -0.0298 0.0361 -0.0634 0.0873 -0.0324 0.1930 50 O23 3d1+ 0.0280 0.0033 0.0350 0.0399 -0.0378 -0.0073 -0.0018 0.0199 0.1208 0.0927 51 O23 3d2+ 0.0059 -0.0152 0.0485 0.0423 -0.0326 -0.0793 -0.0278 0.0628 -0.0290 -0.1544 52 N12 1s -0.0113 -0.0002 -0.0081 0.0154 -0.0051 -0.0196 0.0087 0.0191 -0.0147 0.0021 53 N12 2px 0.1954 -0.1984 -0.4840 0.8739 0.5924 0.1196 -0.1328 0.0341 -0.0636 -0.0198 54 N12 2px -0.1989 0.2175 0.7037 -0.6394 -0.4409 -0.2895 0.0016 0.0126 -0.2076 0.0064 55 N12 2py 0.1446 0.1079 -0.0217 -0.2962 -0.6209 0.0503 -0.7706 -0.0548 0.1695 0.0106 56 N12 2py -0.0453 -0.1090 0.2187 0.5708 0.3794 -0.1198 0.6922 0.2114 -0.2679 -0.0024 57 N12 2pz 0.0074 0.0228 0.8393 -0.1224 0.2784 0.0761 0.7078 -0.0589 -0.0847 -0.0012 58 N12 2pz 0.1318 -0.0320 -0.7008 0.4186 -0.3705 0.1737 -0.6612 0.0318 -0.2566 -0.0664 59 N3 2py -0.0936 -0.0713 0.2361 -0.2956 0.6692 -0.0790 -0.5301 -0.0719 0.1604 0.0227 60 N3 2py 0.1436 0.0667 -0.3686 0.3707 -0.5705 0.1910 0.5425 0.1086 0.0284 -0.0074 61 N45 1s 0.0130 0.0007 0.0130 0.0036 -0.0019 -0.0154 -0.0097 0.0202 0.0029 -0.0015 62 N45 2px 0.0431 0.0071 0.0910 -0.0196 0.2604 0.0758 -0.0568 0.0218 0.0237 0.0448 63 N45 2px 0.0537 0.0570 -0.0924 0.2314 -0.3523 -0.2433 -0.0501 0.1339 0.1025 0.1385 64 N45 2py -0.8569 -0.0025 0.0871 0.1515 -0.2054 0.0868 -0.0607 -0.1037 -0.0824 0.0637 65 N45 2py 0.8960 -0.0333 0.0113 -0.1482 0.1915 -0.1535 -0.0396 0.2782 0.0398 -0.0762 66 N45 2pz -0.7688 0.0073 0.2461 0.1673 -0.0633 -0.0281 -0.1534 0.0180 -0.0300 -0.0608 67 N45 2pz 0.5918 -0.0020 -0.4758 -0.1069 0.0164 -0.1287 0.1602 -0.1456 -0.2803 -0.0687 68 N6 2py -0.4070 0.0074 -0.1020 0.2718 0.0335 -0.0061 -0.0331 -0.0761 -0.0580 -0.0056 69 N6 2py 0.3530 0.0249 0.1418 -0.4368 0.0586 0.1215 0.0759 0.0302 -0.0744 -0.1611 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2401 2.2450 2.2781 2.3171 2.4347 2.5583 2.6753 2.7317 3.0826 4.9376 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0088 0.0007 0.0844 0.0296 -0.0867 0.0363 -0.0798 -0.0288 0.0013 2 FE1 2py 0.0122 -0.0692 0.0059 0.6729 0.2372 -0.6984 0.2948 -0.6490 -0.2388 0.0117 3 FE1 2py -0.0132 0.0791 -0.0068 -0.8273 -0.3162 0.9264 -0.3527 0.7725 0.2159 -0.0173 4 FE1 2py -0.0704 0.1879 -0.0125 0.6948 0.8242 -1.1881 0.3002 0.1559 0.8506 -0.0029 5 FE1 2py -0.0161 0.0430 -0.0015 0.2097 0.1707 -0.2886 0.1371 0.0208 0.1095 0.0120 6 FE1 3d2- -0.0046 0.0088 0.0021 0.1022 -0.0097 0.0157 -0.0307 0.0785 0.0364 -0.0002 7 FE1 3d2- 0.0255 -0.0646 -0.0038 -0.2757 -0.0255 -0.0192 0.0777 -0.3635 -0.2578 0.0044 8 FE1 3d2- 0.0413 -0.1196 -0.0042 -0.3943 -0.0014 0.2764 -0.0652 0.1967 -0.2694 -0.0001 9 FE1 3d1- 0.0118 -0.0371 -0.0011 -0.0132 0.0360 -0.0672 -0.0441 0.0695 0.1221 0.0022 10 FE1 3d1- -0.0111 0.0368 0.0051 0.0096 -0.1711 0.1758 0.0945 -0.4124 -0.5948 0.0050 11 FE1 3d1- 0.0786 -0.2467 0.0101 -0.0874 -0.3724 0.5754 -0.2714 -0.0147 -0.2687 -0.0071 12 FE1 4f3- -0.0060 -0.0020 0.0061 -0.0001 0.0002 0.0001 -0.0002 -0.0001 -0.0004 0.0002 13 FE1 4f2- 0.0034 -0.0101 0.0000 -0.0172 -0.0053 0.0071 0.0051 -0.0309 -0.0611 0.0074 14 FE1 4f1- 0.0017 -0.0054 0.0003 0.0019 -0.0078 0.0032 0.0001 -0.0140 -0.0388 0.0092 15 FE2 2py 0.0074 -0.0226 0.0030 0.0222 -0.0767 -0.0390 -0.0207 -0.0064 -0.0089 0.0001 16 FE2 2py 0.0596 -0.1823 0.0243 0.1801 -0.6254 -0.3210 -0.1720 -0.0523 -0.0759 0.0010 17 FE2 2py -0.0727 0.2213 -0.0309 -0.2152 0.8238 0.3737 0.1495 0.0986 0.0379 -0.0017 18 FE2 2py 0.0297 -0.0656 0.0263 -0.2322 -1.0422 0.4234 0.5579 -0.0585 0.5184 -0.0044 19 FE2 2py 0.0041 -0.0041 0.0068 -0.0749 -0.2581 0.0555 0.1456 0.0561 0.0946 -0.0006 20 FE2 3d2- -0.0028 0.0071 0.0004 0.0215 0.0531 0.0577 0.0623 -0.0129 0.0171 0.0012 21 FE2 3d2- 0.0163 -0.0485 -0.0005 -0.0258 -0.1431 -0.2421 -0.2858 0.0148 -0.1344 -0.0044 22 FE2 3d2- 0.0249 -0.0844 -0.0079 -0.0911 0.0779 0.1042 -0.0568 0.1333 -0.2069 -0.0099 23 FE2 3d1- -0.0090 0.0251 -0.0002 0.0419 0.0285 -0.0744 -0.0996 0.0469 -0.0826 0.0009 24 FE2 3d1- 0.0109 -0.0223 -0.0009 -0.1735 -0.0447 0.3569 0.4494 -0.0770 0.3895 -0.0067 25 FE2 3d1- -0.0238 0.0896 0.0100 -0.1261 -0.6450 0.0684 0.1934 0.0462 0.1735 -0.0060 26 FE2 4f3- -0.0047 -0.0014 -0.0039 0.0003 -0.0001 -0.0003 0.0002 0.0000 0.0002 -0.0190 27 FE2 4f2- -0.0032 0.0101 0.0000 -0.0013 0.0037 0.0214 0.0368 -0.0032 0.0493 -0.5698 28 FE2 4f1- 0.0018 -0.0063 0.0001 0.0086 0.0037 -0.0174 -0.0223 -0.0042 -0.0376 -0.8214 29 H23 1s -0.0057 0.0284 -0.0055 -0.2130 0.0639 0.0522 0.7260 0.9881 -0.6774 -0.0103 30 H23 1s 0.1064 -0.3370 -0.0152 -0.4887 0.2362 0.6333 -0.6659 -0.1206 -0.1717 -0.0563 31 O1 2py 0.0073 0.0132 -0.0011 -0.0423 -0.0315 -0.0585 0.0453 -0.0036 0.0815 -0.0098 32 O1 2py 0.0136 -0.0508 0.0038 0.1067 0.0830 0.1893 -0.1654 -0.0069 -0.2836 0.0198 33 O1 2py -0.1409 0.0590 0.0087 0.0121 0.0520 0.1041 -0.1976 -0.1510 -0.0336 -0.0061 34 O1 3d2- 0.7043 -0.2900 -0.0364 -0.3973 -0.1846 -0.3341 0.2070 -0.0223 0.2684 -0.0043 35 O1 3d1- 0.0253 0.0254 0.5857 0.2365 -0.6532 0.2576 0.0586 -0.0289 -0.0130 -0.0046 36 O23 1s -0.3789 1.2035 0.0052 0.5433 -0.1385 -0.5388 1.1546 0.2479 2.4615 0.0089 37 O23 1s -0.5552 1.7599 0.0198 1.1816 -0.4019 -1.4715 2.0940 0.2261 4.3812 0.0292 38 O23 2px 0.0366 -0.0651 0.0050 0.1707 -0.0415 -0.1006 -0.1104 -0.1661 -0.1461 0.0184 39 O23 2px -0.0338 0.1285 -0.0097 -0.4126 0.1070 0.1595 0.5231 0.6630 0.5492 -0.0469 40 O23 2px -0.1247 -0.2793 0.0105 -0.2721 0.0746 0.3037 -0.2577 0.0479 -0.2585 -0.0152 41 O23 2py 0.0215 -0.1061 0.0091 0.2110 -0.1329 -0.2927 -0.1018 -0.2957 -0.0922 0.0132 42 O23 2py -0.0352 0.1251 -0.0220 -0.5042 0.3434 0.6565 0.5797 1.1364 0.3885 -0.0433 43 O23 2py 0.1717 -0.1611 -0.0251 -0.4266 0.2568 0.7307 -0.8541 -0.2217 -0.5252 -0.0391 44 O23 2pz 0.0057 -0.0156 0.0007 -0.0468 -0.0364 0.1506 0.1790 -0.1749 -0.0563 0.0177 45 O23 2pz -0.0281 0.0676 -0.0087 0.3237 0.3883 -0.6998 -0.6000 0.6040 0.2660 -0.0361 46 O23 2pz -0.0178 0.0292 -0.0104 0.4718 0.4827 -0.3928 -0.0191 -0.1172 -0.0326 0.0085 47 O23 3d2- -0.3479 -0.8272 0.0384 0.0457 0.1223 0.2870 -0.4670 -0.5431 0.9153 -0.0006 48 O23 3d1- -0.0299 -0.0340 -0.5699 0.4466 -0.3397 -0.4364 -0.7340 0.7205 0.1709 -0.0063 49 O23 3d0 0.2093 -0.7045 0.0216 0.6578 0.2858 0.3185 0.6430 0.7140 -0.0616 0.0038 50 O23 3d1+ 0.0557 0.0045 0.9905 -0.0549 0.5831 -0.5534 -0.4934 0.4479 0.1133 0.0015 51 O23 3d2+ -0.8957 -0.4543 0.0491 -0.5161 -0.2925 -0.5558 0.5119 0.2861 -0.2168 -0.0043 52 N12 1s 0.0004 -0.0012 0.0000 -0.0012 0.0004 -0.0011 0.0012 -0.0048 -0.0117 -0.0102 53 N12 2px -0.0122 -0.0031 0.0341 0.0148 0.0280 -0.0400 0.0186 -0.0367 -0.0302 -0.0005 54 N12 2px 0.0293 0.0268 -0.0600 0.1628 -0.0585 -0.0424 0.0232 -0.0625 0.0924 -0.0020 55 N12 2py 0.0136 -0.0211 -0.0193 0.0313 0.0226 -0.0505 0.0379 -0.0718 -0.0473 -0.0011 56 N12 2py -0.0322 0.0345 0.0349 -0.0898 -0.0350 0.0747 -0.0053 -0.0611 -0.1168 0.0014 57 N12 2pz 0.0097 -0.0328 0.0006 0.0398 0.0335 -0.0442 0.0282 -0.0537 -0.0400 -0.0024 58 N12 2pz -0.0435 0.1416 -0.0055 -0.0564 0.1111 -0.2182 0.1033 -0.0056 0.1417 0.0044 59 N3 2py -0.0031 -0.0138 0.0209 0.0011 -0.0132 0.0096 0.0030 -0.0041 0.0027 -0.0001 60 N3 2py 0.0210 0.0124 -0.0412 -0.1820 0.0343 0.0736 -0.0236 0.0233 -0.1392 0.0023 61 N45 1s 0.0008 -0.0024 0.0001 0.0018 -0.0019 -0.0029 -0.0039 0.0008 -0.0099 -0.0105 62 N45 2px -0.0104 -0.0161 -0.0238 0.0001 -0.0546 -0.0170 -0.0236 0.0051 -0.0219 0.0022 63 N45 2px 0.0346 0.0262 0.0482 0.0861 0.0564 -0.0675 0.0116 -0.0511 0.0664 -0.0009 64 N45 2py 0.0177 -0.0274 0.0169 0.0313 -0.0630 -0.0528 -0.0372 0.0064 -0.0240 -0.0003 65 N45 2py -0.0338 0.0264 -0.0291 -0.0411 0.0256 -0.0296 -0.1169 0.0252 -0.0976 0.0008 66 N45 2pz -0.0129 0.0413 -0.0023 -0.0286 0.0489 0.0329 0.0358 -0.0081 0.0314 0.0043 67 N45 2pz 0.0252 -0.0855 -0.0019 0.0704 0.2550 0.0004 -0.0800 0.0043 -0.1090 -0.0068 68 N6 2py -0.0067 -0.0080 -0.0144 0.0154 0.0145 -0.0111 0.0020 -0.0011 0.0071 -0.0022 69 N6 2py 0.0215 0.0128 0.0228 -0.0939 -0.0328 0.0424 -0.0691 0.0565 -0.1067 0.0013 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9390 4.9826 5.2181 5.2298 5.2936 5.5732 5.6655 40.0931 40.4673 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 0.0000 0.0018 0.0010 0.0031 0.0455 1.2428 2 FE1 2py 0.0003 0.0303 -0.0001 0.0005 0.0177 0.0094 0.0300 0.0270 0.7957 3 FE1 2py -0.0005 -0.0455 0.0001 -0.0075 -0.0111 -0.0217 -0.0432 -0.0079 -0.4212 4 FE1 2py 0.0026 0.0395 0.0007 -0.0068 -0.3028 0.3165 0.0458 -0.1262 0.2341 5 FE1 2py 0.0041 -0.0082 -0.0038 0.0013 -0.0127 0.1594 -0.1567 -0.0355 0.0609 6 FE1 3d2- -0.0001 -0.0015 0.0000 0.0019 -0.0149 0.0055 0.0065 -0.0004 -0.0013 7 FE1 3d2- 0.0003 0.0216 -0.0007 -0.0033 0.0879 -0.0281 -0.0602 0.0073 0.0110 8 FE1 3d2- -0.0040 -0.0331 0.0047 -0.0160 0.0332 0.0765 0.3508 0.0246 -0.0609 9 FE1 3d1- 0.0001 -0.0030 0.0000 -0.0029 -0.0248 0.0048 0.0100 -0.0033 -0.0015 10 FE1 3d1- -0.0005 0.0391 -0.0003 0.0130 0.1410 -0.0251 -0.0892 0.0249 0.0158 11 FE1 3d1- 0.0019 -0.0268 -0.0022 0.0089 0.1084 -0.2982 0.4332 0.0547 -0.0881 12 FE1 4f3- 0.0076 0.0002 1.0000 0.0095 0.0019 0.0006 -0.0044 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0636 -0.0031 0.4788 -0.8737 0.0226 -0.0277 -0.0014 -0.0005 14 FE1 4f1- -0.0001 0.0666 0.0092 -0.8773 -0.4738 0.0276 -0.0015 -0.0017 -0.0004 15 FE2 2py 0.0000 0.0004 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0465 16 FE2 2py -0.0001 0.0043 0.0002 0.0106 0.0254 0.0211 0.0208 0.7953 -0.0319 17 FE2 2py 0.0002 0.0106 -0.0004 -0.0147 -0.0366 -0.0267 -0.0373 -0.4199 0.0231 18 FE2 2py -0.0014 -0.2602 0.0027 -0.0212 0.0106 -0.1077 0.2718 0.2365 -0.1328 19 FE2 2py -0.0036 -0.0084 0.0038 0.0105 -0.0111 -0.2130 0.0728 0.0605 -0.0398 20 FE2 3d2- 0.0001 -0.0113 -0.0001 -0.0013 -0.0036 0.0035 0.0072 -0.0008 -0.0003 21 FE2 3d2- -0.0002 0.0644 0.0002 0.0098 0.0293 -0.0425 -0.0474 0.0073 0.0057 22 FE2 3d2- 0.0045 0.0252 -0.0039 0.0012 -0.0171 0.2588 0.2277 -0.0557 0.0199 23 FE2 3d1- 0.0001 0.0211 -0.0001 0.0001 0.0068 -0.0068 -0.0070 0.0009 0.0032 24 FE2 3d1- -0.0005 -0.1115 0.0008 -0.0143 -0.0521 0.0702 0.0515 -0.0113 -0.0232 25 FE2 3d1- 0.0016 -0.1066 -0.0017 -0.0047 0.0140 -0.5319 0.0914 0.0921 -0.0625 26 FE2 4f3- -0.9998 0.0020 0.0077 0.0002 0.0002 0.0027 0.0007 0.0000 0.0000 27 FE2 4f2- 0.0125 0.8171 -0.0005 0.0208 0.0648 0.0230 0.0007 0.0001 0.0013 28 FE2 4f1- 0.0145 -0.5657 0.0005 -0.0197 -0.0582 -0.0088 0.0109 -0.0002 -0.0018 29 H23 1s 0.0005 -0.0166 0.0004 -0.0092 -0.0080 0.0451 0.0704 -0.0249 -0.0254 30 H23 1s -0.0012 -0.0699 -0.0005 -0.0687 -0.0954 0.0251 0.0255 -0.0571 -0.0536 31 O1 2py -0.0090 -0.0003 0.0110 -0.0096 0.0013 0.0063 0.0141 0.0005 -0.0002 32 O1 2py 0.0173 0.0206 -0.0221 0.0230 0.0224 -0.0175 -0.0388 -0.0052 -0.0037 33 O1 2py -0.0123 0.0375 0.0146 -0.0018 0.0424 -0.0906 -0.1599 -0.0242 -0.0173 34 O1 3d2- -0.0031 -0.0127 0.0052 -0.0072 -0.0146 0.0018 0.0028 0.0027 0.0024 35 O1 3d1- -0.0028 -0.0047 -0.0045 0.0048 0.0023 0.0038 -0.0050 0.0043 -0.0039 36 O23 1s 0.0001 -0.2629 0.0020 -0.0142 -0.3323 -0.0671 -0.1173 0.0000 -0.0051 37 O23 1s 0.0006 -0.4593 0.0039 -0.0127 -0.6175 -0.2145 -0.3765 0.0689 0.0680 38 O23 2px -0.0163 0.0404 0.0181 0.0228 0.0444 -0.0172 -0.0290 0.0142 0.0154 39 O23 2px 0.0316 -0.1614 -0.0350 -0.0653 -0.1989 0.0758 0.1222 -0.0426 -0.0472 40 O23 2px -0.0211 -0.0207 0.0256 -0.0205 -0.0156 0.1855 0.3143 -0.0184 -0.0227 41 O23 2py 0.0092 0.0695 -0.0111 0.0198 0.0794 -0.0172 -0.0221 0.0254 0.0264 42 O23 2py -0.0176 -0.2393 0.0228 -0.0660 -0.2995 0.0964 0.1342 -0.0841 -0.0892 43 O23 2py 0.0102 0.0434 -0.0156 -0.0388 0.0569 0.1423 0.2234 -0.0806 -0.0738 44 O23 2pz -0.0001 -0.0508 -0.0003 -0.0226 0.0408 -0.0199 0.0096 -0.0003 0.0029 45 O23 2pz 0.0002 0.1915 0.0011 0.0518 -0.1880 0.1148 -0.0499 -0.0533 0.0396 46 O23 2pz 0.0127 0.0102 -0.0127 -0.0120 -0.0010 0.1241 -0.0407 -0.1574 0.1592 47 O23 3d2- 0.0032 -0.0398 -0.0047 -0.0075 -0.0602 0.0099 0.0145 -0.0043 -0.0073 48 O23 3d1- 0.0036 0.0597 0.0041 0.0091 -0.0691 0.0047 0.0007 0.0026 -0.0099 49 O23 3d0 0.0000 -0.0278 0.0001 0.0071 -0.0246 0.0153 0.0241 -0.0036 -0.0050 50 O23 3d1+ -0.0051 0.0400 -0.0073 -0.0004 -0.0425 -0.0015 0.0063 -0.0034 -0.0012 51 O23 3d2+ 0.0059 0.0082 -0.0085 -0.0042 0.0180 -0.0037 -0.0050 0.0056 0.0069 52 N12 1s 0.0000 -0.0146 -0.0066 -0.0131 0.0441 0.3189 -1.4682 -0.0044 -0.0057 53 N12 2px 0.0002 0.0016 0.0046 0.0021 0.0076 0.0206 -0.0721 -0.0008 0.0057 54 N12 2px 0.0016 0.0120 -0.0175 0.0018 -0.0241 -0.0538 -0.0039 0.0029 0.0176 55 N12 2py -0.0001 -0.0006 -0.0031 0.0004 0.0172 0.0256 -0.1112 0.0012 0.0093 56 N12 2py -0.0003 0.0217 0.0096 -0.0014 0.0015 0.0163 -0.0399 -0.0083 -0.0039 57 N12 2pz 0.0004 0.0015 -0.0006 -0.0040 0.0117 0.0311 -0.0880 0.0008 0.0078 58 N12 2pz -0.0024 0.0130 0.0040 0.0051 -0.0594 0.0390 -0.0643 -0.0193 0.0274 59 N3 2py 0.0002 -0.0017 0.0028 -0.0017 0.0022 -0.0050 0.0068 0.0013 -0.0003 60 N3 2py -0.0006 0.0010 -0.0089 -0.0020 0.0207 0.0550 -0.0168 -0.0067 -0.0172 61 N45 1s -0.0039 0.0342 -0.0003 -0.0206 -0.0328 -1.4650 -0.3281 -0.0060 -0.0037 62 N45 2px -0.0053 0.0062 -0.0001 -0.0006 0.0016 -0.0749 -0.0114 0.0055 -0.0011 63 N45 2px 0.0164 -0.0187 -0.0002 -0.0023 0.0058 0.0280 -0.0569 0.0165 0.0040 64 N45 2py 0.0030 0.0160 0.0000 -0.0011 -0.0001 -0.1105 -0.0228 0.0093 0.0005 65 N45 2py -0.0100 -0.0108 0.0007 0.0015 0.0199 -0.0535 -0.0062 -0.0070 -0.0065 66 N45 2pz 0.0003 -0.0097 -0.0003 0.0020 -0.0013 0.0943 0.0098 -0.0076 -0.0003 67 N45 2pz -0.0032 0.0577 0.0021 0.0017 -0.0081 0.0765 -0.0126 -0.0286 0.0209 68 N6 2py -0.0030 0.0024 0.0000 -0.0001 -0.0014 0.0088 -0.0017 -0.0001 0.0012 69 N6 2py 0.0109 0.0117 -0.0018 0.0029 0.0049 -0.0480 0.0465 -0.0178 -0.0066 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1164 2.3340 0.4623 0.9240 1.8353 3.6693 0.0627 0.0314 0.0628 0.0313 2px 2.0927 2.2106 0.0000 0.0000 1.5411 3.6355 0.6094 0.3504 0.5689 1.1751 2pz 2.2697 2.4595 0.0000 0.0000 1.6573 3.2914 1.2647 1.5785 1.1579 0.5881 3d0 1.9591 1.0476 0.0000 0.0000 0.0018 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1115 1.2405 0.0000 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0421 1.1060 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0929 2.1930 0.0000 0.0000 1.9134 3.2584 1.8367 -0.0148 1.7415 -0.0182 3d2- 1.0306 1.1052 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1223 1.2303 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8377 14.9273 0.4623 0.9240 6.9541 13.8683 3.7735 1.9455 3.5310 1.7763 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18236695 0.00000000 -4.07119178 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.18123312 0.00000000 -2.08697949 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.36897725 0.00000000 0.93107103 -214.36195043 0.00000000 -453.86395853 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.32284825 0.00000000 0.93099479 -30.32417884 0.00000000 3.06862312 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.74397723 0.00000000 1.39660655 119.75451746 0.00000000 -239.49849470 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.69507039 0.00000000 1.39649219 -16.69706628 0.00000000 33.39213666 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.31003041 0.00183518 -0.00000833 -0.00217090 -0.00727531 0.52426834 -0.00020427 0.00158864 -0.00047410 0.30900719 -0.00030232 -0.00170571 0.00174599 -0.20962331 0.30902729 -0.20934890 -0.00153889 -0.00024643 -0.00020400 0.00090404 0.31004549 symmetry species 2 0.30996515 0.00001046 0.30881705 -0.00017100 -0.20935515 0.30887747 0.20917958 0.00012197 0.00001511 0.30996994 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0004 -0.0002 0.0018 0.0037 0.0019 0.0038 0.0000 0.0000 0.0004 0.0002 2px 0.0005 0.0001 0.0000 0.0000 0.0035 0.0084 0.0006 -0.0001 0.0042 0.0088 2pz -0.0006 -0.0008 0.0000 0.0000 0.0107 0.0231 0.0007 0.0015 0.0080 0.0044 3d0 0.0033 0.5174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.0958 0.4879 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0980 0.5006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0003 0.0000 0.0000 0.0044 0.0077 0.0015 0.0001 0.0126 0.0001 3d2- 0.0982 0.5014 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.0963 0.4888 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.3922 2.4954 0.0018 0.0037 0.0205 0.0433 0.0029 0.0015 0.0253 0.0136 Total electronic charge= 3.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.11 0.00 - Input processing : 0.82 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.28 0.00 2) Wave function optimization : 9616.37 1.00 - transformation section : 9027.66 0.94 . AO=>MO integral transformation : 3262.52 0.34 . Fock-matrix generation : 3407.47 0.35 - CI optimization : 509.16 0.05 . construct Hdiag : 1.35 0.00 . construct Hsel : 50.68 0.01 . Davidson diagonalization : 421.47 0.04 .. sigma vector generation : 318.39 0.03 .. HCSCE : 0.52 0.00 .. page_in/page_out : 54.45 0.01 . density matrix generation : 33.81 0.00 - orbital optimization : 79.47 0.01 3) Output section : 4.20 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.20 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 9621.68 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 21.00 8261.86 23.00 9048.70 15 JOBIPH 895.40 60.00 4198.10 234.00 7586.46 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 910.41 363.00 8473.78 96.00 2241.00 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 86987.0022268432.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 87477.0022292450.28 374.00 19170.89 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Dec 30 06:23:36 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link JOBIPH /work1/yannick/Fe32/molcas/Fe32.JobIph Making symbolic link JOBMIX /work1/yannick/Fe32/molcas/Fe32.JobMix Making symbolic link PT2ORB /work1/yannick/Fe32/molcas/Fe32.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe32/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe32/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe32/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe32/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe32/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe32/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe32/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe32/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe32/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe32/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe32/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe32/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe32/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe32/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe32/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe32/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe32/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe32/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe32/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe32/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe32/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe32/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe32/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe32/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe32/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe32/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe32/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe32/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe32/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe32/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe32/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe32/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe32/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe32/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe32/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe32/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe32/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe32/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe32/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe32/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe32/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe32/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Dec 30 06:23:38 CET 2002 Input File: yannick.temp_interpret.28450 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 06:23:38 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Dec 30 04:14:10 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Number of configuration state fnc. 9880 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510061 Approximate needs (provisional guess only): Needed for POLY3: 2023780 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8495 -4.5166 -3.2755 -3.2715 -2.9677 -2.9663 -1.5540 -1.5361 -0.9736 -0.9096 1 FE1 1s -0.0006 0.4297 -0.0003 -0.0002 -0.0004 -0.0016 0.0197 0.0027 -0.0319 -0.0029 2 FE1 1s -0.0011 0.7562 -0.0003 -0.0003 -0.0014 -0.0038 0.0414 0.0056 -0.0671 -0.0059 3 FE1 1s -0.0009 0.5148 -0.0022 -0.0003 0.0016 0.0010 0.0291 0.0037 -0.0550 -0.0040 4 FE1 1s 0.0024 0.0312 0.0085 -0.0015 -0.0031 -0.0075 -0.0653 -0.0068 0.0563 -0.0085 5 FE1 1s -0.0063 -0.0197 0.0378 0.0041 0.0012 0.0046 0.0167 0.0115 -0.0816 -0.0029 6 FE1 1s 0.0001 0.0006 0.0044 0.0001 -0.0012 -0.0015 0.0042 0.0017 0.0059 0.0022 7 FE1 2px 0.0000 0.0004 0.0001 -0.0002 -0.0898 0.0648 0.0007 -0.0048 -0.0008 0.0058 8 FE1 2px 0.0001 0.0030 0.0009 -0.0013 -0.5943 0.4284 0.0047 -0.0333 -0.0055 0.0411 9 FE1 2px 0.0001 0.0011 0.0005 -0.0002 -0.3213 0.2326 0.0017 -0.0121 -0.0022 0.0190 10 FE1 2px -0.0004 -0.0016 -0.0003 -0.0042 -0.0050 0.0044 -0.0017 0.0146 0.0042 0.0003 11 FE1 2px -0.0004 0.0024 0.0003 -0.0011 0.0000 -0.0013 0.0015 -0.0025 -0.0034 -0.0124 12 FE1 2pz 0.0000 -0.0004 -0.0009 0.0001 -0.0644 -0.0890 -0.0053 -0.0007 0.0076 0.0006 13 FE1 2pz -0.0002 -0.0028 -0.0057 0.0005 -0.4265 -0.5895 -0.0368 -0.0046 0.0536 0.0046 14 FE1 2pz -0.0001 -0.0009 -0.0034 0.0003 -0.2349 -0.3256 -0.0153 -0.0017 0.0235 0.0018 15 FE1 2pz -0.0010 -0.0079 -0.0132 0.0004 -0.0017 -0.0007 0.0139 0.0001 -0.0080 0.0029 16 FE1 2pz 0.0005 0.0030 -0.0115 -0.0007 0.0021 0.0021 -0.0082 -0.0040 0.0202 0.0006 17 FE1 3d0 0.0024 0.0335 0.0054 -0.0035 0.0041 -0.0204 -0.0050 0.0264 0.0545 -0.1234 18 FE1 3d0 0.0011 0.0185 0.0058 -0.0014 0.0014 -0.0092 -0.0009 0.0110 0.0232 -0.0492 19 FE1 3d0 0.0018 0.0058 -0.0017 -0.0009 -0.0035 -0.0074 0.0004 -0.0004 0.0173 -0.0018 20 FE1 3d1+ -0.0001 -0.0012 -0.0002 0.0001 -0.0001 0.0011 0.0021 -0.0144 -0.0086 0.0473 21 FE1 3d1+ -0.0001 -0.0002 0.0000 0.0009 -0.0006 0.0010 0.0016 -0.0103 -0.0046 0.0192 22 FE1 3d1+ 0.0012 0.0035 -0.0001 0.0007 -0.0001 -0.0019 -0.0014 0.0046 -0.0043 -0.0200 23 FE1 3d2+ 0.0000 -0.0010 -0.0001 0.0002 0.0003 0.0001 -0.0013 0.0087 0.0042 -0.0131 24 FE1 3d2+ -0.0003 -0.0009 0.0000 0.0001 0.0002 0.0000 -0.0005 0.0062 0.0017 -0.0020 25 FE1 3d2+ 0.0012 -0.0011 -0.0010 -0.0029 -0.0004 0.0012 -0.0019 0.0029 0.0048 -0.0242 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0012 -0.0024 -0.0005 -0.0001 -0.0002 0.0001 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 -0.0022 -0.0001 0.0007 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0009 -0.0001 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0007 -0.0001 0.0003 0.0000 30 FE2 1s 0.4365 0.0004 0.0018 0.0000 -0.0004 -0.0006 0.0204 0.0028 -0.0510 -0.0067 31 FE2 1s 0.7796 0.0006 0.0029 0.0002 -0.0002 -0.0003 0.0440 0.0060 -0.1116 -0.0141 32 FE2 1s 0.5037 0.0012 0.0048 -0.0002 -0.0024 -0.0038 0.0321 0.0046 -0.0910 -0.0146 33 FE2 1s 0.0069 -0.0040 -0.0094 0.0007 0.0066 0.0112 -0.1038 -0.0149 0.2101 0.0289 34 FE2 1s 0.0021 0.0111 -0.0410 -0.0032 -0.0010 -0.0042 0.0014 -0.0095 0.0152 -0.0008 35 FE2 1s 0.0007 -0.0001 -0.0040 -0.0004 0.0005 0.0008 -0.0018 -0.0012 0.0090 0.0003 36 FE2 2px 0.0000 -0.0001 0.0017 -0.1127 0.0001 -0.0002 0.0006 -0.0043 -0.0003 0.0065 37 FE2 2px 0.0000 -0.0008 0.0113 -0.7496 0.0008 -0.0012 0.0041 -0.0306 -0.0025 0.0469 38 FE2 2px 0.0000 -0.0004 0.0058 -0.3819 0.0005 -0.0007 0.0012 -0.0072 -0.0008 0.0100 39 FE2 2px 0.0000 0.0019 0.0009 0.0043 -0.0002 -0.0010 -0.0054 0.0322 0.0013 -0.0702 40 FE2 2px 0.0002 -0.0007 -0.0006 0.0018 -0.0001 0.0005 0.0006 -0.0009 0.0014 0.0131 41 FE2 2pz -0.0003 -0.0002 0.1125 0.0017 -0.0007 -0.0011 0.0048 0.0006 -0.0066 0.0001 42 FE2 2pz -0.0019 -0.0011 0.7481 0.0115 -0.0049 -0.0076 0.0339 0.0042 -0.0472 0.0007 43 FE2 2pz -0.0019 -0.0004 0.3842 0.0058 -0.0023 -0.0040 0.0103 0.0015 -0.0062 0.0022 44 FE2 2pz -0.0011 -0.0039 -0.0174 0.0000 0.0055 0.0090 -0.0426 -0.0073 0.0264 -0.0069 45 FE2 2pz 0.0004 0.0019 -0.0117 -0.0010 -0.0007 -0.0011 -0.0011 -0.0026 -0.0259 -0.0104 46 FE2 3d0 0.0008 0.0026 -0.0004 -0.0001 0.0002 -0.0012 -0.0021 0.0012 0.0247 -0.0030 47 FE2 3d0 0.0009 0.0006 -0.0024 -0.0003 0.0027 0.0034 -0.0039 -0.0001 0.0206 -0.0002 48 FE2 3d0 -0.0067 -0.0011 -0.0031 0.0036 0.0016 0.0021 0.0024 0.0025 -0.0221 -0.0019 49 FE2 3d1+ 0.0000 0.0003 0.0000 0.0028 -0.0001 -0.0001 -0.0026 0.0203 0.0057 -0.0916 50 FE2 3d1+ 0.0002 0.0003 -0.0002 0.0020 -0.0004 0.0001 -0.0021 0.0167 0.0034 -0.0546 51 FE2 3d1+ 0.0007 0.0015 -0.0002 0.0029 0.0003 -0.0010 -0.0019 0.0037 0.0003 -0.0459 52 FE2 3d2+ 0.0001 0.0009 0.0002 0.0006 0.0002 -0.0006 -0.0015 0.0133 0.0006 -0.0412 53 FE2 3d2+ 0.0001 0.0006 -0.0001 0.0004 -0.0001 -0.0003 -0.0012 0.0102 -0.0002 -0.0237 54 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0014 -0.0005 0.0007 -0.0007 0.0059 0.0061 -0.0235 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0001 0.0001 0.0006 0.0001 -0.0001 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0012 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0004 0.0000 59 H1 1s 0.0004 0.0027 0.0002 0.0000 0.0004 -0.0014 -0.0740 0.0860 -0.1393 0.1650 60 H1 1s 0.0000 0.0012 0.0015 0.0009 0.0004 -0.0017 -0.0014 0.0108 -0.0552 0.0711 61 H23 1s 0.0003 0.0001 -0.0002 -0.0004 0.0000 0.0003 -0.1106 -0.1099 -0.2219 -0.2063 62 H23 1s 0.0006 -0.0024 0.0025 -0.0011 -0.0009 -0.0002 -0.0022 -0.0102 -0.0800 -0.0845 63 O1 1s -0.0002 0.0014 -0.0010 0.0017 0.0014 -0.0060 0.2962 -0.3220 -0.0105 0.0507 64 O1 1s 0.0000 -0.0042 0.0040 -0.0043 -0.0027 0.0059 -0.3470 0.3835 0.0201 -0.0814 65 O1 2px 0.0001 0.0047 -0.0012 0.0018 0.0015 -0.0071 -0.0155 0.0308 -0.2984 0.3578 66 O1 2px -0.0007 0.0055 -0.0027 0.0007 0.0005 -0.0056 -0.0046 0.0089 -0.2413 0.2973 67 O1 2px 0.0000 0.0028 -0.0005 -0.0008 0.0010 0.0000 -0.0227 0.0121 -0.0202 0.0532 68 O1 2pz -0.0007 -0.0042 -0.0020 0.0027 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0.5094 -0.7365 -5.1518 1.1006 -2.0435 6 FE1 1s -0.2457 0.3066 1.9572 0.2152 0.5401 0.2822 0.1564 -2.0257 -0.1933 -0.4382 7 FE1 2px -0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px -0.0165 0.0042 0.0033 -0.0085 0.0059 0.0168 0.0089 0.0006 -0.0057 -0.0114 9 FE1 2px -0.0192 -0.0001 0.0018 -0.0165 -0.0037 0.0034 -0.0033 -0.0130 -0.0005 0.0072 10 FE1 2px 0.4902 -0.2049 -0.0205 0.3731 -0.0065 0.2093 0.0793 0.0434 -0.0229 -0.0502 11 FE1 2px 0.0146 1.2034 0.0348 0.1106 0.4234 0.5314 0.3494 0.9637 -0.3554 -0.9892 12 FE1 2pz 0.0007 -0.0008 -0.0001 -0.0001 0.0012 -0.0031 -0.0042 0.0062 -0.0065 -0.0001 13 FE1 2pz 0.0049 -0.0060 -0.0011 -0.0010 0.0087 -0.0225 -0.0306 0.0452 -0.0469 -0.0008 14 FE1 2pz 0.0088 -0.0063 0.0049 0.0053 0.0431 -0.0140 -0.0223 -0.0128 0.0155 -0.0114 15 FE1 2pz -0.0876 0.0309 -0.3137 -0.1554 -0.2595 0.2132 0.7337 0.5195 0.3054 -0.0411 16 FE1 2pz 0.2003 -0.3181 -1.2672 -0.1273 -1.1235 -0.5295 -0.6277 3.7449 -0.6201 1.2462 17 FE1 3d0 -0.0046 0.0012 0.0112 -0.0011 -0.0372 -0.0100 -0.0446 0.0757 0.0729 0.0182 18 FE1 3d0 -0.0032 0.0019 0.0265 -0.0009 -0.0316 -0.0104 -0.0813 0.0211 0.0061 -0.0026 19 FE1 3d0 -0.0101 0.0308 -0.3542 0.2509 0.4773 0.0037 0.3381 -0.9420 0.4369 0.0776 20 FE1 3d1+ 0.0142 -0.0283 0.0019 0.0073 0.0069 0.0673 0.0030 -0.0107 -0.0053 0.0035 21 FE1 3d1+ -0.0138 0.0031 0.0013 -0.0022 0.0160 0.0439 0.0022 0.0022 -0.0004 -0.0006 22 FE1 3d1+ -0.1547 -0.0017 -0.0167 0.0871 -0.2858 -0.2074 -0.1714 -0.2620 -0.0003 0.3174 23 FE1 3d2+ -0.0109 0.0174 -0.0017 -0.0069 0.0162 0.0379 -0.0084 0.0264 -0.0001 -0.0137 24 FE1 3d2+ 0.0151 -0.0261 0.0020 -0.0126 0.0264 0.0300 0.0083 0.0288 0.0049 -0.0237 25 FE1 3d2+ -0.2782 0.5857 -0.0351 0.3746 -0.2831 -0.0653 -0.1806 -0.1700 -0.0951 0.2981 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ 0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ 0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0016 -0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s -0.0012 -0.0023 0.0059 0.0080 0.0452 0.0015 0.0571 0.0301 0.0388 0.0883 31 FE2 1s -0.0045 -0.0054 0.0068 0.0170 0.1022 0.0024 0.1131 0.0594 0.0721 0.1864 32 FE2 1s 0.0043 -0.0048 0.0406 0.0248 0.1126 0.0072 0.2048 0.1089 0.1598 0.2727 33 FE2 1s 0.0409 -0.0224 -0.1779 0.0002 -0.1235 -0.3023 -2.2496 -1.0393 -2.0241 -1.8806 34 FE2 1s 0.3226 -0.3988 -3.5055 0.1461 -1.5038 -0.5987 2.0211 6.4680 1.7145 2.9729 35 FE2 1s -0.0862 -0.2027 -2.1448 -0.2555 -1.0376 -0.1204 -0.1566 1.6541 -0.1157 0.2100 36 FE2 2px -0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0043 0.0014 0.0040 -0.0003 -0.0065 37 FE2 2px -0.0143 -0.0006 -0.0006 -0.0315 0.0281 0.0313 0.0106 0.0292 -0.0020 -0.0478 38 FE2 2px -0.0058 0.0059 -0.0013 0.0043 0.0165 0.0246 0.0070 0.0192 -0.0045 -0.0271 39 FE2 2px 0.2990 -0.3539 0.0172 -0.0144 -0.3634 -0.4415 -0.1850 -0.4743 0.1128 0.6455 40 FE2 2px -1.1598 -0.3858 0.1015 -1.4888 0.5622 -0.4861 0.2406 0.0922 0.1658 -0.4155 41 FE2 2pz -0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0024 0.0016 -0.0015 0.0029 -0.0044 42 FE2 2pz -0.0097 0.0067 -0.0148 -0.0156 -0.0818 0.0175 0.0122 -0.0113 0.0212 -0.0324 43 FE2 2pz -0.0089 0.0046 -0.0016 -0.0006 -0.0160 0.0051 -0.0175 -0.0471 -0.0067 -0.0064 44 FE2 2pz 0.1731 -0.1247 0.0819 0.0894 0.7717 -0.2116 0.1651 1.1147 -0.2674 0.5868 45 FE2 2pz -0.1400 -0.1259 -3.0016 -0.4274 -2.1006 0.1191 1.2943 2.4728 0.2733 0.5699 46 FE2 3d0 0.0032 0.0037 0.0715 0.0048 -0.0125 0.0013 -0.0168 -0.0106 0.0323 0.0006 47 FE2 3d0 -0.0018 0.0068 0.0350 0.0043 -0.0709 -0.0066 -0.0498 -0.0017 -0.0436 -0.0028 48 FE2 3d0 0.0442 -0.1459 -0.5272 -0.3264 0.8445 0.1832 1.2410 1.0646 0.1902 0.0246 49 FE2 3d1+ 0.0046 0.0474 -0.0017 0.0073 -0.0024 -0.0101 -0.0047 -0.0051 -0.0008 0.0165 50 FE2 3d1+ 0.0337 -0.0019 -0.0041 0.0088 0.0027 0.0086 0.0009 0.0033 0.0016 -0.0155 51 FE2 3d1+ -0.0801 -0.3200 0.0588 -0.2536 -0.0455 -0.0880 0.1047 0.0456 0.0049 -0.1502 52 FE2 3d2+ -0.0489 -0.0265 0.0058 -0.0096 0.0001 -0.0085 0.0058 0.0012 -0.0033 -0.0020 53 FE2 3d2+ 0.0138 -0.0298 0.0050 -0.0046 -0.0001 0.0097 0.0108 0.0109 -0.0006 -0.0147 54 FE2 3d2+ -0.3317 0.3426 -0.0697 0.0918 0.0355 -0.2031 -0.1477 -0.1781 0.0867 0.2166 55 FE2 4f0 0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 -0.0015 -0.0002 -0.0013 -0.0003 56 FE2 4f1+ 0.0012 0.0004 0.0001 -0.0021 0.0011 0.0008 -0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ -0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 -0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 -0.0001 -0.0003 -0.0007 0.0008 59 H1 1s 0.0266 -0.0510 -0.0159 0.0017 0.0105 0.0145 -0.0386 -0.0198 -0.0720 0.0021 60 H1 1s -0.2767 0.3131 0.0447 -0.1463 0.1139 -0.1122 -0.1408 0.0538 -0.2762 -0.1904 61 H23 1s -0.0031 0.0395 -0.0283 0.0032 0.0534 -0.0475 -0.0349 -0.0097 -0.1361 -0.0476 62 H23 1s 0.1866 -0.2882 0.0579 0.1203 -0.1680 0.0480 -0.4236 -0.1499 -0.5172 -0.2387 63 O1 1s 0.0430 -0.0437 -0.0006 0.0275 -0.0120 -0.0095 -0.0565 -0.0275 -0.0217 0.0070 64 O1 1s -0.0532 0.0389 0.0219 -0.0561 0.0350 0.0530 0.1517 0.1008 0.0697 -0.0132 65 O1 2px -0.0666 0.1243 0.0295 -0.0062 -0.0429 -0.0519 -0.0064 0.0081 0.0579 -0.0765 66 O1 2px -0.0189 0.1291 0.0339 0.0163 -0.0284 -0.0831 0.0575 0.0170 0.1719 -0.1046 67 O1 2px 1.3921 -1.7506 -0.1912 0.6812 0.0106 0.3708 -0.4182 -0.4678 -0.5349 1.0268 68 O1 2pz 0.0187 0.0146 0.0550 0.0582 -0.0876 0.0306 0.0110 0.0202 -0.0702 -0.0366 69 O1 2pz 0.0180 0.0139 0.0821 0.0649 -0.2080 0.0357 0.0118 0.0302 -0.1248 -0.0126 70 O1 2pz -0.2664 -0.2987 -0.4115 -0.3597 0.5800 -0.7103 -0.5131 -0.9076 0.7928 0.1217 71 O1 3d0 0.0021 0.0012 0.0005 0.0021 -0.0017 -0.0028 -0.0003 -0.0026 0.0029 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0010 -0.0003 0.0018 -0.0025 -0.0060 -0.0065 0.0007 -0.0050 73 O1 3d2+ -0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 -0.0021 -0.0007 -0.0099 -0.0047 74 O23 1s -0.0108 0.0369 0.0071 -0.0252 0.0422 -0.0134 -0.0599 0.0089 -0.0609 -0.0959 75 O23 1s -0.0578 -0.0131 0.0338 0.0690 -0.1302 0.0272 0.1462 -0.0220 0.1596 0.4106 76 O23 2px 0.0848 0.0261 -0.0234 -0.0876 0.1225 -0.0558 0.1013 0.0664 -0.0600 -0.0741 77 O23 2px 0.1133 0.0285 -0.0210 -0.1311 0.1602 -0.0961 0.1187 0.1094 -0.1649 -0.1670 78 O23 2px 0.0961 -0.1572 -0.0753 1.3992 -1.8471 0.3851 -1.0460 -1.3735 0.6767 1.5752 79 O23 2py -0.0981 0.1024 -0.0465 0.0609 0.0851 -0.0702 0.0362 0.0108 -0.0879 0.1314 80 O23 2py -0.0821 0.1199 -0.0427 0.1028 -0.0076 -0.1170 -0.0394 -0.0255 -0.2647 0.2025 81 O23 2py 0.9805 -1.5974 0.2731 -0.2880 -1.0555 0.7829 0.2098 -0.1027 1.1031 -0.8886 82 O23 2pz -0.0110 -0.0038 0.1096 -0.1017 -0.1470 -0.0294 -0.0132 0.0106 -0.0863 -0.0502 83 O23 2pz -0.0065 0.0095 0.1627 -0.1566 -0.3084 -0.0110 0.0075 0.0478 -0.1612 -0.0487 84 O23 2pz 0.2012 0.3629 -0.8674 1.4531 0.8335 0.1420 -0.6993 -0.7162 0.6986 -0.6691 85 O23 3d2- 0.0026 -0.0041 -0.0027 0.0028 -0.0003 -0.0022 -0.0053 -0.0046 -0.0152 -0.0030 86 O23 3d1- -0.0017 -0.0034 0.0028 -0.0003 -0.0043 -0.0021 0.0119 0.0057 -0.0005 0.0134 87 O23 3d0 -0.0021 -0.0008 0.0019 -0.0020 0.0006 0.0049 0.0012 -0.0002 0.0038 -0.0014 88 O23 3d1+ 0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 0.0029 0.0049 0.0011 0.0090 89 O23 3d2+ 0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 0.0042 0.0029 0.0096 0.0009 90 N12 1s -0.0072 -0.0015 0.0040 0.0013 -0.0135 -0.0038 0.0007 0.0464 -0.0572 0.0131 91 N12 2px 0.0518 -0.0225 -0.0135 -0.0329 -0.0241 -0.2301 -0.0245 -0.1128 0.1057 0.0710 92 N12 2px 0.2660 -0.2523 -0.0910 -0.0876 0.0114 -0.6233 0.0567 -0.3204 0.3546 0.2115 93 N12 2py -0.0142 0.0032 -0.0230 0.0454 0.0461 0.1672 -0.0976 -0.0169 0.0923 0.0251 94 N12 2py -0.1215 0.1446 -0.1760 0.2538 0.0685 0.4854 -0.2369 -0.1171 0.2636 0.2612 95 N12 2pz 0.0315 -0.0247 0.0331 -0.0192 -0.0051 -0.0232 0.1972 -0.2270 -0.0505 -0.0782 96 N12 2pz 0.0724 -0.0721 0.1182 -0.0798 -0.0678 -0.0441 0.5140 -0.6027 -0.1286 -0.3726 97 N3 1s -0.0003 0.0015 0.0018 -0.0025 -0.0101 -0.0096 -0.0031 0.0157 -0.0257 0.0166 98 N3 2px -0.0115 0.0158 0.0134 0.0085 -0.0097 0.0873 0.0328 -0.0992 -0.0173 0.0789 99 N3 2px 0.0047 0.0168 0.0847 0.0623 -0.0953 0.2337 -0.0073 -0.3150 -0.0492 0.2703 100 N3 2pz -0.0098 0.0330 0.0017 0.0016 0.0330 0.0741 0.0486 -0.0898 0.0175 -0.0330 101 N3 2pz -0.0603 0.1153 0.0293 -0.0027 0.0120 0.2011 0.0874 -0.2237 0.0414 -0.1020 102 N45 1s -0.0034 -0.0121 -0.0018 0.0055 0.0772 -0.0019 0.0002 -0.0028 -0.0133 0.0195 103 N45 2px 0.2080 0.1493 0.0337 0.2194 -0.0820 -0.0338 0.0229 0.0261 0.0022 -0.1198 104 N45 2px 0.7400 0.3048 0.0887 0.6199 -0.2122 -0.0729 0.1517 0.0601 -0.0001 -0.4421 105 N45 2py -0.1201 -0.1218 0.0951 0.0328 -0.0979 -0.0097 -0.0227 0.0059 -0.0049 -0.1283 106 N45 2py -0.4649 -0.2689 0.1910 0.0391 -0.1488 -0.0672 -0.0599 -0.1236 -0.0146 -0.3411 107 N45 2pz -0.0781 -0.0734 0.2593 0.1369 0.2075 -0.0592 0.0470 0.0452 0.0532 0.0119 108 N45 2pz -0.1596 -0.2879 0.6555 0.4450 1.4301 -0.1555 0.5811 0.5691 0.3354 -0.0833 109 N6 1s 0.0021 0.0058 -0.0002 0.0136 0.0259 -0.0112 -0.0074 -0.0145 -0.0098 0.0374 110 N6 2px -0.0156 -0.0359 -0.0436 0.1766 0.0287 -0.0425 0.0501 0.0009 0.0037 0.0506 111 N6 2px -0.0315 -0.0772 -0.0994 0.5917 -0.0327 -0.2344 0.0612 -0.0489 0.0305 0.3698 112 N6 2pz 0.1029 0.0665 0.1188 -0.0925 0.0806 0.0347 -0.0518 -0.0228 0.0202 0.1023 113 N6 2pz 0.3059 0.1568 0.3073 -0.3193 0.4849 0.0736 -0.0274 0.0285 0.1152 0.4866 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0506 0.0751 0.0908 0.1098 0.1241 0.1566 0.1628 0.1974 0.2026 0.2182 1 FE1 1s -0.0301 -0.0047 0.0571 -0.0073 -0.0810 -0.0423 0.0238 -0.0002 -0.0110 -0.0068 2 FE1 1s -0.0578 -0.0095 0.1099 -0.0046 -0.1625 -0.0564 0.0377 0.0097 -0.0110 -0.0113 3 FE1 1s -0.1018 -0.0180 0.2034 -0.0700 -0.2552 -0.2660 0.1232 -0.0429 -0.0818 -0.0321 4 FE1 1s 0.7734 0.6150 -1.6656 1.4587 0.0250 3.2291 -1.3058 0.0003 0.2517 0.1350 5 FE1 1s -1.8134 4.3223 -5.5448 5.1624 -5.4563 -6.5539 3.0229 5.3373 -0.8323 -2.1094 6 FE1 1s -0.2305 0.5031 -0.5612 0.5653 -0.3125 -0.4693 0.2716 0.3492 0.1121 -0.0927 7 FE1 2px 0.0021 0.0044 0.0028 0.0024 -0.0004 -0.0063 -0.0138 -0.0059 0.0054 -0.0003 8 FE1 2px 0.0150 0.0317 0.0203 0.0177 -0.0026 -0.0461 -0.1001 -0.0431 0.0396 -0.0024 9 FE1 2px 0.0168 0.0299 0.0306 0.0245 0.0037 -0.0333 -0.0762 -0.0380 0.0443 -0.0177 10 FE1 2px -0.2484 -0.7705 -0.6601 -0.3467 -0.1635 0.3854 1.0212 0.4977 -0.7563 0.2671 11 FE1 2px -0.6254 0.4720 -0.7593 -0.6088 -0.3141 -0.3370 -0.8963 0.0859 0.0944 -0.5810 12 FE1 2pz -0.0010 -0.0004 0.0027 -0.0024 0.0011 -0.0125 0.0067 0.0008 0.0015 -0.0004 13 FE1 2pz -0.0069 -0.0027 0.0196 -0.0173 0.0082 -0.0909 0.0487 0.0059 0.0108 -0.0025 14 FE1 2pz -0.0230 0.0152 -0.0017 0.0102 -0.0195 -0.0941 0.0486 0.0362 0.0344 -0.0063 15 FE1 2pz 0.3144 -0.6297 0.1750 -0.8523 1.6894 1.0736 -0.7454 -0.6103 -0.7026 0.2149 16 FE1 2pz 0.8320 -1.4557 1.6585 -1.5823 1.1814 1.5305 -0.7786 -1.4635 -0.1110 0.4318 17 FE1 3d0 -0.0066 0.0187 -0.0203 0.0293 -0.0595 0.0388 -0.0122 -0.0662 -0.0673 -0.0074 18 FE1 3d0 0.0058 0.0516 -0.0704 0.0577 -0.0499 0.0284 -0.0061 -0.0976 -0.0844 -0.0048 19 FE1 3d0 -0.3735 -0.1647 0.8666 -0.0663 -0.4140 -0.3357 0.3506 2.2645 2.6372 0.0755 20 FE1 3d1+ 0.0206 0.0027 0.0008 -0.0071 -0.0017 -0.0288 -0.0479 -0.0089 0.0014 -0.0343 21 FE1 3d1+ 0.0217 0.0141 -0.0026 -0.0293 -0.0058 0.0030 0.0272 0.0177 -0.0418 -0.0246 22 FE1 3d1+ -0.2608 -0.1266 0.0096 0.1133 0.0903 0.1496 0.0813 -0.0512 0.1168 -0.3199 23 FE1 3d2+ 0.0083 0.0188 0.0017 -0.0002 0.0003 0.0084 0.0294 0.0261 -0.0402 0.0030 24 FE1 3d2+ 0.0269 0.0139 0.0036 0.0142 -0.0021 -0.0224 -0.0079 0.0188 -0.0300 0.0527 25 FE1 3d2+ -0.5398 -0.1991 -0.0829 -0.0841 0.0580 0.0788 -0.3151 -0.1712 0.5940 -0.2156 26 FE1 4f0 -0.0011 0.0009 0.0002 0.0011 -0.0019 0.0007 0.0006 0.0015 0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0002 0.0006 0.0012 0.0003 -0.0003 -0.0003 -0.0004 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 -0.0003 -0.0004 -0.0002 0.0002 0.0009 0.0011 -0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 0.0006 0.0005 -0.0017 0.0017 -0.0010 -0.0007 -0.0008 0.0000 30 FE2 1s -0.0126 0.0181 -0.0181 0.0286 -0.0100 0.0152 -0.0028 -0.0188 0.0038 0.0047 31 FE2 1s -0.0284 0.0369 -0.0388 0.0657 -0.0319 0.0465 -0.0147 -0.0442 -0.0018 0.0108 32 FE2 1s -0.0314 0.0620 -0.0550 0.0675 0.0195 -0.0205 0.0336 -0.0421 0.0584 0.0121 33 FE2 1s 0.2045 -0.2555 0.2703 0.0471 -1.2991 1.7852 -1.0711 -0.6191 -1.6772 -0.1269 34 FE2 1s 0.9455 -4.4841 6.5280 -5.7132 5.1686 4.6112 -2.1505 -4.8042 1.3838 2.0508 35 FE2 1s 0.4107 -0.4929 0.3888 -0.6068 0.6557 0.3404 -0.1884 -0.5568 -0.1331 0.1201 36 FE2 2px 0.0011 -0.0110 0.0015 0.0163 0.0016 -0.0013 0.0002 -0.0039 0.0022 -0.0032 37 FE2 2px 0.0079 -0.0812 0.0112 0.1206 0.0115 -0.0098 0.0016 -0.0289 0.0161 -0.0235 38 FE2 2px -0.0118 -0.0544 0.0087 0.0659 0.0141 -0.0056 -0.0079 -0.0135 0.0069 -0.0426 39 FE2 2px 0.2987 1.2915 0.1119 -1.2952 -0.1676 0.1477 0.0577 0.2108 -0.0817 0.7800 40 FE2 2px 0.9790 0.0803 0.3743 0.4701 -0.0032 0.4046 0.8922 -0.0107 0.0032 0.0063 41 FE2 2pz -0.0007 0.0000 0.0010 0.0038 -0.0122 0.0095 -0.0051 0.0055 -0.0030 -0.0023 42 FE2 2pz -0.0053 -0.0004 0.0076 0.0278 -0.0901 0.0701 -0.0382 0.0405 -0.0221 -0.0169 43 FE2 2pz -0.0095 0.0368 -0.0374 0.0584 -0.0708 0.0246 -0.0060 0.0197 0.0041 -0.0083 44 FE2 2pz 0.2444 -0.6019 0.4886 -0.9358 1.3399 0.3356 -0.3070 -1.4247 -0.9371 0.2736 45 FE2 2pz 0.6103 -1.4463 1.7416 -1.8171 1.7724 1.3085 -0.6586 -1.4012 0.1515 0.5233 46 FE2 3d0 -0.0080 0.0210 -0.0072 0.0213 -0.0423 0.0065 0.0080 -0.0471 -0.0093 0.0016 47 FE2 3d0 0.0179 0.0251 -0.0207 0.0224 -0.0142 0.0471 -0.0085 -0.0501 -0.0146 0.0031 48 FE2 3d0 0.0695 -1.0936 0.5022 -1.1036 1.3010 -0.2563 -0.5002 0.8832 -0.9484 -0.1221 49 FE2 3d1+ -0.0138 0.0121 -0.0183 -0.0410 -0.0141 0.0061 -0.0040 -0.0270 0.0428 0.0273 50 FE2 3d1+ 0.0004 -0.0388 0.0179 0.0447 0.0061 0.0062 -0.0016 -0.0314 0.0426 0.0021 51 FE2 3d1+ 0.3537 0.2742 -0.0854 0.1387 -0.0397 -0.3321 -0.1794 0.8382 -1.1887 0.4718 52 FE2 3d2+ 0.0018 0.0245 -0.0108 -0.0087 -0.0011 -0.0248 -0.0293 0.0410 -0.0760 -0.0225 53 FE2 3d2+ 0.0200 0.0065 0.0096 0.0310 0.0116 -0.0293 -0.0340 0.0352 -0.0460 0.0339 54 FE2 3d2+ -0.1141 -0.3898 0.1682 -0.1309 -0.0803 0.7192 0.9414 -1.0296 1.7204 0.4406 55 FE2 4f0 0.0005 0.0005 -0.0008 0.0011 0.0004 -0.0005 0.0007 0.0004 0.0014 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 0.0009 0.0001 0.0001 -0.0003 -0.0005 -0.0037 57 FE2 4f2+ -0.0001 -0.0009 0.0011 0.0013 0.0007 0.0004 -0.0002 -0.0008 0.0009 -0.0028 58 FE2 4f3+ 0.0002 0.0010 -0.0006 0.0020 -0.0021 0.0019 -0.0011 0.0000 -0.0012 -0.0004 59 H1 1s -0.0075 0.0034 0.0056 -0.0234 0.0911 -0.0235 0.0289 0.0329 0.0069 -0.1539 60 H1 1s 0.0567 0.0227 -0.0440 -0.2515 0.8531 -0.2490 0.4967 0.1211 0.1596 -2.1308 61 H23 1s 0.0598 -0.0242 -0.0352 -0.0391 0.1163 -0.0793 0.0138 0.0427 0.0749 0.1683 62 H23 1s 0.4094 -0.0870 -0.3722 -0.2616 1.0049 -1.0836 0.1657 0.1711 0.4906 2.1814 63 O1 1s 0.0087 0.0039 -0.0233 -0.0423 0.0802 -0.0199 0.0536 0.0010 -0.0213 -0.0209 64 O1 1s 0.0124 -0.0910 0.1665 0.4785 -0.4432 0.1932 -0.5691 -0.0988 0.0393 0.1694 65 O1 2px 0.0489 0.0141 -0.0498 -0.0426 0.0055 -0.0199 -0.0062 0.0075 -0.0355 0.2189 66 O1 2px 0.0882 -0.0101 -0.0624 -0.1343 -0.0688 -0.0575 -0.0116 0.1381 -0.1010 0.7118 67 O1 2px -0.2332 -0.2944 0.4619 0.4993 -0.7187 0.5165 -0.8494 0.3094 -0.4141 1.7192 68 O1 2pz -0.0598 -0.0011 -0.0462 -0.0786 -0.0728 -0.0840 -0.0309 0.0147 0.0369 0.0031 69 O1 2pz -0.1047 0.0144 -0.1932 -0.1436 -0.1523 -0.1939 -0.0755 0.0538 0.0997 0.0254 70 O1 2pz 0.9891 0.8263 2.9697 -0.4499 0.6217 1.4733 0.6310 -1.0639 1.5284 0.8971 71 O1 3d0 -0.0001 -0.0006 -0.0014 -0.0018 -0.0087 0.0140 0.0004 -0.0047 0.0050 0.0065 72 O1 3d1+ 0.0013 0.0066 0.0138 -0.0048 -0.0027 -0.0036 -0.0010 -0.0022 -0.0002 -0.0001 73 O1 3d2+ 0.0015 -0.0007 0.0003 -0.0022 0.0081 0.0029 -0.0016 0.0042 0.0059 -0.0159 74 O23 1s 0.0559 0.0039 -0.0643 -0.0033 0.1271 -0.0898 0.0043 -0.0737 0.0266 0.0323 75 O23 1s -0.2279 0.0518 0.1558 -0.1033 -0.8485 0.9764 -0.0284 0.3546 -0.2424 -0.2447 76 O23 2px 0.0604 0.0094 -0.0388 -0.0110 -0.1153 0.0339 -0.0185 -0.0856 0.1692 0.0504 77 O23 2px 0.1673 0.0496 -0.1732 -0.0756 -0.2073 0.1157 0.0297 -0.2528 0.3764 0.1698 78 O23 2px -1.3399 -0.9687 0.6202 0.7578 1.4555 -0.8206 0.2551 -1.1064 1.2450 1.3584 79 O23 2py -0.0139 0.0212 0.0230 0.0106 -0.0780 -0.0162 -0.0031 0.1321 -0.1118 0.2086 80 O23 2py 0.0655 0.1255 -0.1025 0.0550 -0.1006 -0.0872 -0.0084 0.2170 -0.3972 0.6980 81 O23 2py 0.7480 0.5908 -0.6735 -0.5625 1.0295 -1.8300 0.4532 -0.0039 -0.7556 1.3249 82 O23 2pz 0.0568 0.0024 0.1136 0.0762 -0.0520 -0.0750 0.1344 0.0719 0.0222 -0.0304 83 O23 2pz 0.1539 0.0873 0.1383 0.2268 -0.0489 -0.1439 0.2939 0.1943 0.0906 -0.0832 84 O23 2pz -1.6978 -2.3694 1.2483 -1.8386 0.0747 1.0865 -1.3940 -0.9102 1.0341 0.3688 85 O23 3d2- 0.0070 -0.0024 -0.0029 -0.0115 0.0102 0.0033 0.0014 0.0211 -0.0038 0.0157 86 O23 3d1- 0.0067 0.0133 -0.0072 0.0027 0.0106 0.0039 -0.0116 0.0038 0.0013 -0.0022 87 O23 3d0 -0.0003 0.0018 0.0007 0.0104 -0.0130 0.0145 -0.0145 0.0001 -0.0154 -0.0085 88 O23 3d1+ 0.0066 -0.0001 -0.0027 0.0080 0.0062 0.0090 0.0091 0.0002 0.0067 0.0018 89 O23 3d2+ 0.0005 0.0085 -0.0042 -0.0090 -0.0098 0.0016 0.0096 0.0048 -0.0184 -0.0082 90 N12 1s 0.0009 -0.0110 0.0522 -0.0236 -0.0309 -0.0460 -0.0337 -0.0327 0.0110 0.0016 91 N12 2px 0.1406 -0.1969 -0.1185 0.0459 0.0004 -0.0360 -0.0856 0.0288 -0.0025 -0.0440 92 N12 2px 0.5618 -0.8786 -0.4682 0.1184 0.0656 0.0072 -0.3350 0.5074 -0.0518 -0.1441 93 N12 2py 0.0993 0.0666 -0.0598 -0.0062 0.0555 0.0893 -0.0115 0.0549 0.0840 0.0334 94 N12 2py 0.2070 0.0676 -0.1322 -0.1639 0.4150 0.9697 0.1694 0.7991 0.7403 0.0444 95 N12 2pz -0.1253 0.0515 0.0036 0.0485 0.1225 0.0566 0.0097 -0.1436 -0.0727 0.0853 96 N12 2pz -0.3499 0.1672 -0.1558 0.1083 0.7619 0.8179 0.1860 -1.2465 -1.2697 0.3825 97 N3 1s -0.0035 -0.0193 0.0265 -0.0077 -0.0092 0.0108 0.0573 0.0026 -0.0171 0.0031 98 N3 2px 0.1558 -0.0869 0.0268 -0.0480 -0.0669 -0.0593 0.0015 -0.0441 -0.0349 -0.0110 99 N3 2px 0.4725 -0.3843 -0.0472 -0.2194 -0.4237 -0.3189 0.4548 -0.3737 -0.6222 -0.1627 100 N3 2pz 0.0739 0.0051 -0.0747 -0.0369 0.0084 0.0137 -0.0489 -0.0838 -0.0491 -0.0610 101 N3 2pz 0.2557 0.0276 -0.2897 -0.1081 0.1484 0.0704 -0.6573 -0.6863 -0.2860 -0.1492 102 N45 1s 0.0113 0.0035 -0.0278 0.0631 0.0018 -0.0213 0.0371 -0.0133 -0.0009 0.0172 103 N45 2px 0.1002 0.0461 0.1349 0.0256 0.0438 -0.0023 -0.0577 0.0774 -0.0811 -0.0453 104 N45 2px 0.4480 0.3857 0.5941 0.2078 0.1915 -0.2138 -0.5817 0.9141 -0.9984 -0.3550 105 N45 2py 0.0049 -0.0870 0.0145 -0.1430 -0.0189 0.0549 -0.0139 0.0395 0.0086 0.0223 106 N45 2py -0.2006 -0.3725 0.0025 -0.9316 -0.2734 0.4993 -0.0112 0.1709 0.6056 0.0134 107 N45 2pz 0.0414 -0.0178 0.0576 -0.0097 0.0228 0.0576 -0.0015 0.0159 0.0453 -0.0424 108 N45 2pz 0.2237 -0.7795 0.6863 -0.3418 0.6821 0.2923 -0.0164 0.0649 0.1415 -0.0833 109 N6 1s -0.0189 0.0362 -0.0256 -0.0263 -0.0007 -0.0175 -0.0127 -0.0051 -0.0027 -0.0164 110 N6 2px 0.0229 0.0699 -0.0343 0.0093 -0.0140 -0.0113 0.0261 -0.0298 0.0349 0.0259 111 N6 2px 0.0728 0.5133 -0.1765 -0.2767 -0.0344 -0.0106 0.1932 -0.4728 0.2992 0.0003 112 N6 2pz -0.0931 -0.0429 0.0154 -0.0286 0.0291 -0.0065 -0.0540 0.0466 -0.0191 0.0673 113 N6 2pz -0.3862 -0.1783 0.1366 -0.6139 0.3506 -0.1424 -0.4696 0.4263 -0.4894 0.1500 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2645 0.2796 0.3017 0.3493 0.3756 0.3822 0.6493 0.7117 0.7846 0.7960 1 FE1 1s 0.0028 0.0021 0.0176 -0.0112 0.0600 0.0784 0.0343 -0.0033 0.0021 0.0093 2 FE1 1s 0.0018 -0.0017 0.0380 -0.0194 0.1082 0.1403 0.1018 -0.0083 0.0108 0.0092 3 FE1 1s 0.0262 0.0320 0.0495 -0.0537 0.2697 0.3560 -0.0060 -0.0062 -0.0255 0.0796 4 FE1 1s -0.3466 -0.3859 0.1522 0.3450 -1.4702 -2.8381 0.3850 0.0329 0.9385 -0.0302 5 FE1 1s 1.7413 3.4020 0.6496 1.8925 -9.8602 8.5316 2.1233 -0.3068 -4.4191 -0.8982 6 FE1 1s 0.0394 0.1904 -0.3275 0.1771 -0.6649 0.4433 -0.0522 -0.0376 -0.0350 0.0430 7 FE1 2px -0.0011 -0.0004 0.0002 -0.0177 -0.0044 0.0020 0.0022 0.0035 0.0091 -0.0113 8 FE1 2px -0.0078 -0.0031 0.0013 -0.1299 -0.0325 0.0151 0.0166 0.0264 0.0678 -0.0848 9 FE1 2px -0.0351 -0.0002 0.0031 -0.1417 -0.0324 0.0081 -0.0080 -0.0150 -0.0404 0.0565 10 FE1 2px 1.1336 -0.6354 -0.1037 2.2342 0.5293 -0.1194 0.0730 0.3690 0.1625 -0.2438 11 FE1 2px -0.1560 0.4143 -0.0492 1.0447 0.4682 -0.3721 -0.1178 -0.3242 -0.2707 0.3453 12 FE1 2pz 0.0012 0.0014 -0.0040 0.0023 -0.0160 -0.0053 0.0125 -0.0008 0.0111 0.0014 13 FE1 2pz 0.0090 0.0100 -0.0292 0.0166 -0.1175 -0.0387 0.0927 -0.0061 0.0826 0.0109 14 FE1 2pz 0.0082 0.0093 -0.0425 0.0275 -0.1378 -0.1027 -0.0669 0.0077 -0.0715 -0.0542 15 FE1 2pz -0.0103 -0.0493 1.4449 -0.5342 2.5604 2.2037 0.5187 -0.0910 -0.3338 0.3090 16 FE1 2pz -0.2850 -0.7184 0.1964 -0.5239 2.3114 -1.8838 -0.5543 0.1150 0.7589 0.2173 17 FE1 3d0 0.0040 0.0244 -0.0562 0.0238 -0.0783 0.0306 -0.1436 0.0150 -0.2289 -0.2098 18 FE1 3d0 -0.0032 0.0215 -0.0900 0.0028 0.0015 0.0291 0.1952 -0.0196 0.3198 0.3049 19 FE1 3d0 -0.2651 -0.9588 -0.5085 -0.2528 0.7699 -3.0731 -1.3007 0.2326 0.8229 -0.5711 20 FE1 3d1+ -0.0856 -0.0038 0.0047 0.0094 -0.0048 0.0025 -0.0111 -0.0210 -0.0831 0.1553 21 FE1 3d1+ -0.0873 -0.0245 0.0007 0.0500 0.0203 -0.0061 0.0551 0.0780 0.2843 -0.4347 22 FE1 3d1+ 1.4682 1.2884 -0.0615 -2.3096 -0.1140 -0.2403 -0.1298 -0.4889 -0.4776 0.6450 23 FE1 3d2+ -0.0559 -0.0826 -0.0037 -0.0048 -0.0092 -0.0040 0.0011 0.0507 0.0193 -0.0033 24 FE1 3d2+ -0.0853 -0.1023 0.0043 -0.0049 -0.0285 0.0279 -0.0254 -0.1023 -0.1272 0.1056 25 FE1 3d2+ 1.9063 2.3409 -0.0074 0.6707 0.5936 -0.3373 0.0399 -0.2994 0.1479 -0.0114 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0005 -0.0036 0.0004 -0.0030 -0.0031 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 -0.0007 0.0022 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 0.0003 0.0006 0.0005 -0.0003 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0029 0.0019 0.0004 -0.0001 0.0008 0.0009 30 FE2 1s -0.0063 0.0012 -0.0928 -0.0012 0.0119 -0.0223 0.0099 0.0016 0.0025 -0.0043 31 FE2 1s -0.0123 0.0051 -0.1954 -0.0045 0.0339 -0.0560 0.0695 0.0031 -0.0371 -0.0275 32 FE2 1s -0.0250 -0.0080 -0.3227 0.0038 0.0062 -0.0450 -0.1786 0.0081 0.1974 0.0607 33 FE2 1s 0.1342 0.3197 2.4946 0.1698 -0.7123 0.8479 1.8560 -0.1816 -1.0780 0.1421 34 FE2 1s -1.5344 -3.3568 -0.5250 -1.9985 9.8039 -8.5372 -2.5416 0.3564 4.5001 0.8297 35 FE2 1s -0.0663 -0.1943 0.0869 -0.1810 0.8628 -0.3207 -0.1603 0.0413 0.0391 -0.0238 36 FE2 2px 0.0115 -0.0098 -0.0008 0.0121 0.0028 0.0001 -0.0002 -0.0185 0.0025 -0.0026 37 FE2 2px 0.0853 -0.0729 -0.0059 0.0901 0.0207 0.0008 -0.0015 -0.1405 0.0189 -0.0197 38 FE2 2px 0.0513 -0.0311 -0.0017 0.0600 0.0109 -0.0001 0.0026 0.0950 -0.0109 0.0134 39 FE2 2px -0.7627 0.2342 0.0404 -1.8887 -0.5081 0.1304 -0.0633 -0.4373 -0.1528 0.1719 40 FE2 2px -0.9114 0.7075 0.0578 -0.6494 -0.0580 -0.0805 0.0410 0.6343 0.0618 -0.1565 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0106 0.0128 -0.0232 0.0008 0.0071 -0.0014 42 FE2 2pz -0.0002 0.0211 -0.0885 0.0197 -0.0791 0.0959 -0.1757 0.0062 0.0536 -0.0107 43 FE2 2pz -0.0074 0.0089 -0.1413 0.0094 -0.0311 -0.0143 0.0914 -0.0042 0.0016 0.0242 44 FE2 2pz 0.1016 -0.0938 3.0437 -0.3390 1.4831 0.4420 0.4323 -0.0678 -0.1868 0.2741 45 FE2 2pz -0.3821 -0.8388 -0.0556 -0.5327 2.7066 -1.9117 -0.1476 0.0707 0.3526 -0.0391 46 FE2 3d0 -0.0093 -0.0191 0.0718 -0.0181 0.1433 -0.0163 -0.1255 0.0242 -0.2829 -0.2290 47 FE2 3d0 -0.0114 -0.0040 -0.0773 0.0047 -0.0424 0.0457 0.2511 -0.0500 0.6389 0.5205 48 FE2 3d0 0.5801 0.8382 1.8525 0.1355 -1.6903 2.5107 0.4976 -0.0933 -2.1750 -0.7567 49 FE2 3d1+ -0.0001 -0.0507 0.0032 -0.0142 -0.0271 0.0281 -0.0044 -0.1972 0.0282 -0.1618 50 FE2 3d1+ 0.0281 -0.0246 0.0010 0.0413 -0.0041 0.0132 0.0199 0.6560 -0.0999 0.3952 51 FE2 3d1+ 0.0315 1.6724 -0.0935 -1.7430 0.3010 -0.6514 -0.0968 -1.0632 0.0303 -0.2769 52 FE2 3d2+ 0.0407 -0.0138 -0.0125 -0.0139 0.0436 -0.0545 -0.0119 -0.0488 -0.0145 0.2165 53 FE2 3d2+ 0.0405 0.0090 0.0028 0.0088 -0.0400 0.0531 0.0267 0.2487 0.0092 -0.4659 54 FE2 3d2+ -1.6885 0.0528 0.2357 0.0579 -0.5737 0.6256 0.0312 -0.0912 0.1098 0.3279 55 FE2 4f0 -0.0004 -0.0001 -0.0004 0.0001 -0.0020 -0.0048 0.0006 -0.0002 0.0049 0.0021 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0008 -0.0006 0.0000 0.0020 -0.0004 0.0010 57 FE2 4f2+ 0.0026 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 0.0002 -0.0007 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 0.0006 0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0600 0.0164 -0.0407 -0.0159 0.0177 -0.0167 0.0755 0.0760 0.0102 0.1646 60 H1 1s -0.9443 0.6530 -1.0261 -0.0116 0.8533 0.5825 -0.3382 -0.0744 -0.0416 -0.2788 61 H23 1s 0.0624 -0.0252 -0.0804 -0.0035 -0.0100 0.0507 0.1681 -0.0987 0.2125 -0.0118 62 H23 1s 0.7977 -0.6468 -2.1919 -0.3731 1.3033 1.6268 -0.6985 0.1479 -0.2567 0.0110 63 O1 1s -0.0469 0.0487 0.0069 0.0416 -0.0037 -0.0395 -0.0195 0.0142 -0.0129 0.0024 64 O1 1s 0.5842 -0.8048 0.0996 -0.5059 -0.1669 0.1237 -0.0209 0.1596 -0.0386 0.2101 65 O1 2px 0.0635 -0.0591 0.1492 0.0112 -0.1237 -0.1476 0.0731 0.0505 -0.0044 0.0770 66 O1 2px 0.1663 -0.1123 0.4600 0.1481 -0.3679 -0.3678 0.0037 0.0690 -0.1126 0.0039 67 O1 2px 1.4536 -1.7731 1.0172 -0.5146 -1.1358 -0.3453 0.2670 0.0570 -0.1190 -0.0682 68 O1 2pz -0.0913 0.0167 0.1133 -0.1559 0.0403 0.0645 0.0215 0.0501 0.0113 -0.0413 69 O1 2pz -0.2548 0.0555 0.2557 -0.5084 0.1181 0.0989 0.0538 0.0329 -0.0529 0.0174 70 O1 2pz -2.0264 -1.7370 -0.7505 -0.7299 1.3084 -2.1109 -0.8471 0.6000 1.7977 0.1094 71 O1 3d0 0.0034 0.0084 0.0033 0.0034 0.0031 0.0076 -0.0224 -0.0005 -0.0284 -0.0379 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0121 0.0056 0.0103 0.0235 -0.0002 -0.0048 73 O1 3d2+ 0.0012 -0.0042 0.0028 -0.0072 -0.0065 -0.0073 0.0217 0.0183 0.0097 0.0470 74 O23 1s 0.0498 -0.0514 -0.0003 -0.0289 -0.0388 -0.0625 -0.0391 -0.0066 -0.0046 -0.0254 75 O23 1s -0.6053 0.7916 0.3301 0.4847 0.2247 -0.0822 0.0058 -0.1604 0.2863 -0.0091 76 O23 2px 0.1209 0.0047 -0.1575 -0.0530 0.0981 0.1780 -0.0603 -0.0813 0.0680 -0.2188 77 O23 2px 0.2575 0.1259 -0.4679 -0.0833 0.3364 0.4434 -0.0197 0.1424 -0.0973 0.3386 78 O23 2px 1.4444 -0.4483 -1.0070 -0.4564 0.1594 1.3959 -0.2077 -0.2620 0.3306 0.1348 79 O23 2py -0.0299 -0.0528 -0.2740 -0.0209 0.2106 0.2439 -0.1556 0.1207 -0.1237 0.1566 80 O23 2py -0.0828 -0.1591 -0.8337 0.0129 0.6412 0.6845 -0.0162 -0.0146 0.1243 0.0136 81 O23 2py 0.6856 -1.7504 -2.0951 -0.6887 1.1615 1.1739 -0.4704 0.2340 -0.0017 0.1496 82 O23 2pz 0.1001 -0.0459 0.2185 0.1181 0.1732 0.1221 0.0388 -0.0506 -0.0322 0.0352 83 O23 2pz 0.2836 -0.1390 0.4947 0.3812 0.4888 0.2052 0.1050 -0.0341 -0.1201 0.0356 84 O23 2pz 0.5757 -1.0686 -2.0270 -0.3628 4.8306 -6.1367 -1.8711 -0.2648 3.2232 0.6166 85 O23 3d2- -0.0089 0.0065 0.0051 0.0126 -0.0038 -0.0148 0.0386 -0.0111 0.0499 0.0385 86 O23 3d1- 0.0057 0.0146 -0.0166 -0.0080 -0.0259 -0.0089 -0.0113 0.0377 0.0210 -0.0137 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0034 0.0134 0.0009 -0.0470 0.0082 -0.0578 -0.0310 88 O23 3d1+ -0.0100 -0.0110 -0.0076 0.0137 -0.0224 0.0061 -0.0094 -0.0134 -0.0041 -0.0134 89 O23 3d2+ -0.0148 0.0086 -0.0045 0.0093 0.0157 -0.0061 -0.0255 0.0303 -0.0444 0.0459 90 N12 1s -0.0137 0.0169 -0.0052 0.0495 0.0000 -0.0189 0.0556 0.0162 0.0751 -0.0582 91 N12 2px -0.0736 -0.0754 -0.0159 0.0499 -0.0052 -0.0901 -0.2225 0.0070 -0.1379 0.0236 92 N12 2px -0.9885 -1.3664 0.1244 -0.1568 0.2480 -0.0858 0.1778 0.2778 0.5546 -0.4815 93 N12 2py 0.0412 0.0557 -0.0285 0.0397 -0.0105 -0.1801 -0.4498 -0.0845 -0.4387 0.3094 94 N12 2py 1.0423 0.5097 0.1869 -0.2398 0.8966 -0.5348 0.1943 0.0776 0.6814 -0.3693 95 N12 2pz -0.0695 0.0087 -0.0270 0.0869 -0.0381 -0.0658 -0.2323 -0.0873 -0.2548 0.2321 96 N12 2pz -0.3358 -0.2998 -0.0582 0.4522 -0.1305 0.8146 0.8023 0.1280 0.5206 -0.2453 97 N3 1s 0.0111 -0.0212 -0.0048 -0.0459 -0.0197 -0.0076 0.0080 -0.0218 -0.0352 0.0553 98 N3 2px 0.0193 0.0385 0.0156 0.0204 0.0070 0.0857 0.1360 -0.0728 -0.0691 0.1765 99 N3 2px 0.6014 0.3419 -0.1510 0.0639 -0.2994 0.2296 0.1151 0.1215 0.0958 -0.3272 100 N3 2pz 0.0560 0.0003 -0.0353 -0.0789 0.0010 -0.0972 -0.1085 0.1513 0.1872 -0.3065 101 N3 2pz 0.2193 0.6304 -0.0182 -0.2592 0.0340 0.3006 0.3412 -0.3507 -0.3119 0.6534 102 N45 1s -0.0239 0.0400 0.0238 -0.0264 0.0089 -0.0170 0.0759 -0.0890 -0.0460 -0.0194 103 N45 2px 0.0243 0.0357 0.0836 -0.0416 -0.0788 0.1130 -0.3105 0.0143 0.1679 -0.0002 104 N45 2px 0.7318 0.1453 -0.2267 -0.2137 -0.2688 0.0501 0.3681 -0.7271 -0.5057 -0.3141 105 N45 2py -0.0284 0.0457 0.1606 0.0312 -0.1455 0.2367 -0.5265 0.4913 0.2695 0.1471 106 N45 2py -0.3868 -0.1911 -0.1357 0.2709 -1.0938 0.8998 0.7055 -0.5452 -0.8936 -0.2124 107 N45 2pz 0.0198 -0.0783 -0.1017 -0.0005 -0.0003 -0.0385 0.2874 -0.3186 -0.2342 -0.0735 108 N45 2pz -0.0398 0.0085 0.5737 0.3346 -0.6155 0.8009 -0.6463 0.6705 0.0842 0.0046 109 N6 1s 0.0277 -0.0361 0.0103 0.0244 -0.0006 0.0037 0.0426 0.0833 -0.0363 0.0016 110 N6 2px -0.0504 0.0083 -0.0839 -0.0249 0.0363 -0.0838 0.3364 0.4060 -0.2388 0.0119 111 N6 2px -0.1869 -0.5335 0.1367 -0.0606 0.3275 -0.2018 -0.4357 -0.7463 0.5759 0.1680 112 N6 2pz -0.0140 0.0862 -0.0468 -0.0272 0.0143 -0.0366 0.1550 0.2989 -0.1253 -0.0505 113 N6 2pz 0.3102 0.3315 0.2325 -0.3274 -0.1734 0.1579 -0.3911 -0.6627 0.0870 -0.0698 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8341 0.8896 0.9949 1.0854 1.1538 1.1797 1.2085 1.2140 1.2471 1.2693 1 FE1 1s -0.0034 -0.0015 0.0018 -0.0018 0.0145 -0.0041 -0.0040 -0.0393 -0.0003 0.0153 2 FE1 1s 0.0477 0.0330 0.0107 -0.0059 0.0385 -0.0077 -0.0074 -0.0969 -0.0033 0.0348 3 FE1 1s -0.2573 -0.1687 -0.0234 0.0021 0.0359 -0.0171 -0.0215 -0.1047 0.0099 0.0548 4 FE1 1s 1.3141 1.1844 0.1362 0.0127 -0.9321 -0.0518 0.1780 0.9695 0.0444 -0.2013 5 FE1 1s -2.6342 -3.8282 -0.3805 0.0007 -1.5625 -0.1870 -0.1902 1.6836 0.2500 -1.0999 6 FE1 1s 0.1039 0.0711 -0.0065 -0.0087 0.1427 -0.1385 0.0068 -0.1850 -0.0218 -0.0814 7 FE1 2px 0.0041 -0.0127 -0.0007 0.0027 0.0009 -0.0005 0.0053 -0.0013 0.0002 -0.0046 8 FE1 2px 0.0306 -0.0955 -0.0053 0.0201 0.0070 -0.0035 0.0405 -0.0096 0.0019 -0.0349 9 FE1 2px -0.0040 0.0465 0.0002 -0.0089 0.0006 -0.0116 -0.0248 0.0103 0.0074 0.0295 10 FE1 2px -0.1431 0.1050 0.2185 0.1313 -0.1170 0.3544 -0.1920 -0.1320 0.0593 0.0517 11 FE1 2px -0.1598 0.4444 -0.1365 0.0324 0.0616 -0.2430 0.2205 0.1490 -0.2097 -0.1077 12 FE1 2pz 0.0148 0.0126 0.0020 -0.0002 -0.0002 0.0040 0.0014 0.0034 -0.0026 -0.0016 13 FE1 2pz 0.1106 0.0943 0.0151 -0.0019 -0.0014 0.0308 0.0105 0.0259 -0.0195 -0.0124 14 FE1 2pz 0.0165 -0.0193 -0.0054 0.0020 -0.0141 -0.0074 0.0009 0.0487 0.0120 -0.0201 15 FE1 2pz -0.8882 -0.5944 -0.0763 -0.0254 0.7443 -0.1769 -0.1578 -1.3694 0.0077 0.4884 16 FE1 2pz -0.2479 0.1347 0.0245 0.0197 0.1493 0.2174 -0.0281 -0.2117 -0.0983 0.1931 17 FE1 3d0 0.2305 0.0473 0.0038 -0.0056 0.0210 -0.0776 -0.0357 -0.3490 -0.0086 0.1167 18 FE1 3d0 -0.3644 -0.0848 -0.0066 0.0137 -0.1497 0.1577 0.0872 0.8559 0.0232 -0.2926 19 FE1 3d0 1.5250 1.0891 0.1487 0.0107 0.3664 0.3966 -0.0065 -0.4188 -0.2500 0.1883 20 FE1 3d1+ 0.0381 -0.0185 0.3014 -0.1009 -0.0898 0.2626 -0.0502 -0.0580 -0.1456 -0.0030 21 FE1 3d1+ -0.0332 -0.0795 -0.6203 0.1784 0.2091 -0.6031 0.0744 0.1331 0.3399 0.0557 22 FE1 3d1+ 0.0067 0.4623 0.7588 -0.3437 0.0431 -0.0706 0.2801 0.0753 0.0787 0.3548 23 FE1 3d2+ 0.0393 -0.1070 0.3990 -0.2461 0.0854 -0.2265 0.0416 0.0617 0.1428 0.1008 24 FE1 3d2+ -0.1071 0.2890 -0.8359 0.5571 -0.1941 0.5095 -0.0739 -0.1320 -0.3587 -0.2976 25 FE1 3d2+ 0.2227 -0.2153 1.1318 -0.7156 0.1188 -0.2453 0.1486 0.0599 0.4896 0.7698 26 FE1 4f0 0.0037 0.0019 0.0003 0.0001 -0.0024 0.0009 0.0009 0.0063 -0.0001 -0.0019 27 FE1 4f1+ 0.0010 -0.0007 0.0010 0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 0.0004 28 FE1 4f2+ 0.0005 -0.0015 0.0019 0.0008 -0.0009 0.0028 0.0014 -0.0010 -0.0020 -0.0016 29 FE1 4f3+ -0.0006 0.0002 -0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0003 0.0019 30 FE2 1s 0.0151 0.0157 0.0033 0.0008 -0.0067 0.0129 0.0076 0.0536 -0.0003 -0.0155 31 FE2 1s 0.0344 0.0296 0.0085 0.0023 -0.0182 0.0377 0.0215 0.1588 0.0053 -0.0356 32 FE2 1s 0.0587 0.0868 0.0088 0.0010 -0.0048 0.0155 0.0099 0.0429 -0.0301 -0.0630 33 FE2 1s -1.0494 -0.8646 -0.1258 -0.0153 -0.5929 -0.6141 -0.0994 -0.6367 0.2658 0.3993 34 FE2 1s 2.5374 3.6523 0.3947 0.0061 1.1157 0.0812 0.1474 -1.9653 -0.3945 1.0208 35 FE2 1s -0.1045 -0.0439 0.0009 0.0076 0.0758 0.1943 0.0004 0.2487 0.0626 0.1141 36 FE2 2px 0.0022 -0.0066 0.0064 0.0041 -0.0005 0.0022 0.0065 -0.0006 -0.0037 -0.0053 37 FE2 2px 0.0165 -0.0505 0.0490 0.0312 -0.0038 0.0168 0.0501 -0.0048 -0.0285 -0.0409 38 FE2 2px -0.0129 0.0381 -0.0274 -0.0478 0.0004 -0.0061 -0.0423 0.0001 0.0311 0.0287 39 FE2 2px 0.0857 -0.0486 -0.0929 0.4438 -0.0328 0.1038 -0.0665 -0.0571 0.1589 0.0648 40 FE2 2px -0.1676 0.1972 -0.1964 -0.2785 0.0285 -0.1265 -0.1811 0.1226 -0.4723 0.0356 41 FE2 2pz 0.0091 0.0052 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz 0.0692 0.0394 0.0035 0.0003 -0.0242 -0.0010 0.0006 0.0138 0.0021 -0.0002 43 FE2 2pz -0.0452 -0.0141 -0.0009 0.0011 -0.0058 0.0141 0.0098 0.0696 -0.0061 -0.0376 44 FE2 2pz -0.6617 -0.3999 -0.0543 -0.0193 0.0530 -0.5181 -0.1518 -1.4546 0.0965 0.6263 45 FE2 2pz 0.3803 0.5471 0.0532 0.0019 0.2417 0.1601 0.0323 -0.0010 0.1472 0.4579 46 FE2 3d0 0.1748 0.0250 0.0074 0.0039 -0.1465 0.0174 0.0238 0.2057 -0.0085 -0.0882 47 FE2 3d0 -0.3950 -0.0432 -0.0170 -0.0111 0.3520 -0.0931 -0.0716 -0.6613 0.0209 0.2800 48 FE2 3d0 -0.6481 -1.2908 -0.1334 -0.0085 -0.1653 -0.1572 -0.1013 -0.1379 -0.0766 -0.4255 49 FE2 3d1+ -0.1547 0.1709 -0.0901 -0.3918 -0.0423 0.1080 -0.0070 -0.0425 0.0590 0.0563 50 FE2 3d1+ 0.3235 -0.3554 0.1769 0.9506 0.0976 -0.2544 -0.0030 0.1112 -0.1823 -0.1475 51 FE2 3d1+ -0.3667 0.6737 0.2431 -0.3130 -0.0152 0.0873 0.5810 -0.0735 0.2976 0.3964 52 FE2 3d2+ 0.2596 -0.2604 -0.2337 -0.2226 -0.0127 0.0199 -0.0932 -0.0083 0.0351 0.0022 53 FE2 3d2+ -0.6268 0.6855 0.5429 0.5316 0.0327 -0.0556 0.2363 0.0332 -0.1334 -0.0084 54 FE2 3d2+ 0.8148 -1.3574 -0.4886 -0.1447 -0.0324 0.0265 -0.8615 -0.0110 -0.0572 -0.0875 55 FE2 4f0 -0.0002 0.0016 0.0004 0.0005 -0.0022 0.0016 0.0014 0.0081 0.0000 -0.0028 56 FE2 4f1+ -0.0001 0.0008 0.0016 -0.0034 -0.0005 0.0014 0.0009 -0.0004 -0.0021 0.0025 57 FE2 4f2+ -0.0008 0.0017 -0.0014 -0.0027 0.0005 -0.0020 -0.0029 0.0008 -0.0003 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0008 0.0008 0.0043 0.0007 -0.0016 59 H1 1s -0.0300 0.1350 0.1029 0.2334 -0.7951 0.1656 -0.3244 -0.2776 0.6184 0.3876 60 H1 1s -0.0989 0.0497 -0.3895 -0.6670 1.5359 -0.5617 0.6917 0.5897 -1.3140 -0.8752 61 H23 1s -0.0284 -0.1103 -0.0710 -0.2217 -1.1653 -0.9224 0.3442 0.1422 -0.5278 -0.2481 62 H23 1s 0.1573 -0.1435 0.3510 0.6486 2.0289 2.0412 -0.7334 -0.4949 0.9749 0.4990 63 O1 1s 0.0032 0.0144 0.0385 0.1224 -0.0251 0.0657 -0.0165 -0.0324 0.0105 0.0126 64 O1 1s -0.1256 0.0969 -0.0014 0.0483 -0.2072 -0.0114 -0.0592 -0.0936 0.2426 0.0516 65 O1 2px 0.0235 -0.0047 0.0650 0.0354 0.2514 0.0018 0.0384 0.1012 -0.2655 -0.0931 66 O1 2px 0.0482 0.0258 0.0987 0.3252 -0.2716 0.2163 -0.0152 -0.1337 0.0928 0.0105 67 O1 2px 0.1144 -0.0727 0.2961 0.6965 -0.9354 0.5665 -0.4003 -0.5191 0.8914 0.4441 68 O1 2pz -0.0083 -0.0020 0.1019 0.0829 0.0064 -0.0618 0.0699 0.1201 0.0301 -0.1488 69 O1 2pz -0.1260 -0.1421 -0.0179 0.1508 0.1351 -0.2210 -0.0416 -0.1682 0.0345 0.3309 70 O1 2pz 1.4734 0.8504 -0.4810 0.1469 0.2729 0.2512 -0.3211 -0.5045 -0.2217 -0.3960 71 O1 3d0 -0.0004 0.0167 -0.0221 0.0155 0.0430 -0.0160 0.0219 0.0061 -0.0665 -0.0395 72 O1 3d1+ -0.0167 -0.0185 0.0194 0.0520 0.0311 -0.0690 0.0138 -0.0157 0.0250 0.0203 73 O1 3d2+ -0.0101 0.0174 0.0278 0.0493 -0.1109 0.0302 -0.0563 -0.0339 0.0758 0.0529 74 O23 1s 0.0159 -0.0003 -0.0395 -0.1204 0.0192 -0.0870 0.0151 0.0220 0.0057 0.0144 75 O23 1s -0.1723 -0.2086 -0.0048 -0.0388 -0.3596 -0.2149 0.0527 -0.0130 -0.2459 -0.0164 76 O23 2px -0.0827 0.0254 -0.1284 0.1089 -0.1858 -0.2023 -0.0354 0.0227 -0.0057 0.0325 77 O23 2px 0.0051 0.0131 0.1800 0.0155 0.1159 0.2538 -0.0112 -0.0315 -0.1292 -0.1025 78 O23 2px 0.6676 -1.3687 0.6978 0.0857 0.5082 0.8537 -0.5053 -0.3193 0.9316 0.7404 79 O23 2py 0.0869 -0.0665 0.1530 -0.0163 -0.3541 -0.2317 0.0512 0.0033 -0.2075 -0.0084 80 O23 2py -0.1900 -0.0238 0.0082 0.3637 0.1941 0.4349 0.0115 -0.0838 0.0080 -0.1024 81 O23 2py -0.5011 0.7274 -0.0826 0.7401 0.9747 1.0430 -0.1648 -0.1615 0.4478 0.0127 82 O23 2pz 0.0337 0.0128 -0.0929 -0.0843 -0.0802 0.1084 -0.0387 0.2014 -0.0759 -0.1346 83 O23 2pz -0.3226 -0.2072 -0.0292 -0.1507 0.0586 0.1536 -0.0654 -0.5577 0.0811 0.2898 84 O23 2pz 2.3335 3.7013 0.9672 -0.1483 0.8087 -0.1019 0.6253 -0.6758 -0.2726 0.8480 85 O23 3d2- -0.0003 -0.0390 0.0164 -0.0492 -0.1356 -0.1169 0.0466 0.0279 -0.0637 -0.0307 86 O23 3d1- 0.0420 -0.0055 -0.0188 0.0631 0.0011 -0.0327 0.0160 0.0684 0.0117 -0.0305 87 O23 3d0 0.0478 -0.0175 0.0197 -0.0158 0.0604 0.0480 -0.0283 -0.0454 0.0552 0.0401 88 O23 3d1+ -0.0090 0.0303 0.0814 -0.0045 0.0025 -0.0241 0.0178 0.0452 0.0128 -0.0061 89 O23 3d2+ 0.0565 -0.0369 0.0766 0.0091 0.0810 0.0602 -0.0420 -0.0069 0.0197 0.0238 90 N12 1s 0.0819 0.0115 0.0105 -0.0041 0.0005 0.0126 -0.0017 0.0006 0.0035 0.0058 91 N12 2px -0.2781 -0.1214 -0.1650 0.0967 0.0890 -0.2633 -0.2462 0.0057 0.1245 0.1792 92 N12 2px 0.4345 0.1282 -0.2080 0.1179 0.1260 0.0988 0.1101 -0.1337 -0.1777 -0.2259 93 N12 2py -0.5146 -0.1167 0.0605 -0.0831 0.0301 -0.0992 0.2272 -0.1819 -0.0894 -0.1606 94 N12 2py 0.8167 0.4033 0.3995 -0.1709 0.2652 0.0682 -0.0921 -0.1526 0.2528 0.4710 95 N12 2pz -0.3010 -0.0553 -0.1111 0.0315 -0.0901 -0.0653 -0.0597 0.3062 0.1129 0.0398 96 N12 2pz 0.4891 0.0954 -0.0345 0.0185 -0.0296 -0.1036 -0.0113 -0.1387 0.0584 -0.1109 97 N3 1s 0.0222 0.0733 -0.0030 0.0032 0.0076 -0.0180 0.0082 0.0110 0.0004 -0.0055 98 N3 2px 0.1149 0.2771 0.0901 -0.0294 -0.1066 0.2097 0.0843 0.0455 -0.2567 -0.1851 99 N3 2px -0.2506 -0.4474 0.0991 -0.0837 -0.0230 -0.2769 -0.0196 0.1335 0.3766 0.1999 100 N3 2pz -0.1751 -0.4457 0.0678 -0.0002 -0.1805 0.3837 -0.0387 -0.0837 -0.2183 -0.0933 101 N3 2pz 0.2425 0.8022 0.0844 -0.0594 0.1207 -0.4433 0.1797 0.1695 0.1496 0.0814 102 N45 1s -0.0117 -0.0525 0.0099 0.0170 0.0013 0.0014 0.0024 -0.0059 0.0185 0.0043 103 N45 2px 0.0090 0.1745 0.0023 -0.0563 0.0272 -0.1015 -0.7501 0.4102 -0.6152 0.6408 104 N45 2px -0.3069 -0.0532 0.0701 -0.0428 -0.0394 0.1491 0.8636 -0.2086 0.6689 -0.6413 105 N45 2py 0.1195 0.1673 -0.1998 -0.2206 -0.0699 0.2843 0.6722 0.2202 0.2849 0.2287 106 N45 2py -0.0107 -0.9934 -0.1212 0.1156 -0.0170 -0.0523 -0.7559 0.0354 -0.1112 -0.3723 107 N45 2pz -0.0078 -0.2535 0.0198 0.2205 0.0055 0.2633 0.4038 0.5589 0.0991 0.7343 108 N45 2pz 0.1380 0.0553 -0.0793 -0.0886 0.0574 -0.2745 -0.4207 -0.5397 -0.3744 -0.9148 109 N6 1s -0.0249 0.0092 -0.0144 -0.0172 0.0008 -0.0024 -0.0079 0.0032 -0.0100 0.0048 110 N6 2px -0.1250 0.0223 -0.1995 -0.2223 -0.0150 -0.0162 0.1769 -0.1713 -0.2685 0.2998 111 N6 2px 0.3514 -0.0182 0.0290 0.0814 -0.0065 0.0671 -0.1713 -0.0771 0.3514 -0.2189 112 N6 2pz -0.0980 0.0530 -0.0338 -0.2226 0.0193 0.0676 -0.3916 0.2773 0.3065 -0.3066 113 N6 2pz 0.1052 0.0139 0.0941 0.0871 0.0012 -0.0194 0.3998 -0.3321 -0.1427 0.2369 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2997 1.3208 1.3277 1.3883 1.4155 1.4430 1.4604 1.6375 2.1289 1 FE1 1s -0.0372 -0.0043 0.0013 -0.0030 -0.0070 0.0000 -0.0055 0.0014 0.0228 -0.0355 2 FE1 1s -0.0942 -0.0071 -0.0080 0.0129 -0.0259 -0.0024 -0.0431 0.0094 0.0116 -0.1469 3 FE1 1s -0.0902 -0.0288 0.0568 -0.1056 0.0211 0.0135 0.1441 -0.0274 0.3049 0.1498 4 FE1 1s 0.2578 0.1345 -0.3269 0.5839 -0.0346 -0.0341 -0.7490 0.1395 -2.0186 -0.5258 5 FE1 1s 2.5636 0.3714 0.0350 0.2171 0.6175 0.1092 4.5244 -0.9346 0.8256 -3.7854 6 FE1 1s 0.2496 0.0546 -0.1401 0.2289 0.0651 -0.0007 0.1732 -0.0312 0.1162 -0.3987 7 FE1 2px 0.0006 -0.0002 -0.0083 -0.0026 0.0100 0.0373 -0.0025 0.0092 0.0004 -0.0007 8 FE1 2px 0.0043 -0.0019 -0.0637 -0.0202 0.0764 0.2865 -0.0190 0.0705 0.0034 -0.0052 9 FE1 2px -0.0032 0.0229 0.0790 0.0228 -0.0530 -0.2483 0.0237 -0.0175 -0.0032 0.0064 10 FE1 2px 0.0948 -0.1545 -0.3976 -0.0863 0.0089 0.7039 -0.2496 -1.0404 0.0173 -0.0162 11 FE1 2px -0.1471 -0.4108 0.1973 0.0861 -0.2325 0.1026 0.0212 0.2155 -0.0172 0.0039 12 FE1 2pz -0.0009 -0.0002 0.0018 -0.0032 -0.0040 0.0013 0.0149 -0.0018 0.0183 -0.0135 13 FE1 2pz -0.0068 -0.0018 0.0137 -0.0244 -0.0306 0.0104 0.1146 -0.0142 0.1425 -0.1065 14 FE1 2pz 0.0662 0.0120 -0.0210 0.0391 0.0293 -0.0072 -0.0633 0.0062 -0.2091 0.0950 15 FE1 2pz -0.9314 -0.1767 0.1748 -0.3716 -0.0108 0.0393 0.3120 -0.0522 1.3010 0.8855 16 FE1 2pz -0.5082 -0.1539 0.3481 -0.5996 -0.1811 -0.0211 -0.8631 0.1651 -0.2513 1.1961 17 FE1 3d0 -0.2593 -0.0435 0.0429 -0.0797 -0.0358 -0.0108 -0.2080 0.0382 0.0859 0.0353 18 FE1 3d0 0.6446 0.1102 -0.1007 0.1935 0.0848 0.0264 0.5440 -0.1006 -0.1760 -0.1922 19 FE1 3d0 -0.6541 -0.1940 0.4310 -0.7438 -0.2877 0.0122 -0.8218 0.1760 -1.1987 -0.0634 20 FE1 3d1+ 0.0139 -0.2163 -0.1573 -0.0247 0.2485 0.0199 -0.0182 0.0409 0.0040 -0.0002 21 FE1 3d1+ -0.0190 0.5494 0.4854 0.1266 -0.5235 -0.3956 0.0879 -0.0248 -0.0094 0.0015 22 FE1 3d1+ 0.2302 -0.6349 0.1897 -0.0847 0.3646 -0.1004 0.0408 0.6921 -0.0111 0.0163 23 FE1 3d2+ 0.0612 0.0495 0.0123 -0.0643 -0.1546 -0.0026 0.0155 0.0393 -0.0036 0.0001 24 FE1 3d2+ -0.1699 -0.1684 -0.0681 0.1340 0.3406 0.2496 -0.0709 -0.1638 0.0089 -0.0009 25 FE1 3d2+ 0.5059 -0.6082 0.4501 0.1178 -0.1598 -0.2683 -0.0650 -0.3787 -0.0019 0.0018 26 FE1 4f0 0.0040 0.0002 -0.0003 0.0001 0.0003 0.0012 0.0129 -0.0020 0.0083 -0.0089 27 FE1 4f1+ -0.0005 -0.0002 0.0037 0.0032 -0.0039 -0.0117 0.0004 -0.0055 0.0001 0.0002 28 FE1 4f2+ -0.0007 -0.0001 0.0028 0.0024 0.0031 0.0129 -0.0026 -0.0067 0.0004 -0.0001 29 FE1 4f3+ -0.0040 -0.0001 -0.0001 -0.0009 0.0012 0.0008 0.0088 -0.0015 0.0069 -0.0048 30 FE2 1s 0.0327 0.0069 -0.0092 0.0163 -0.0028 -0.0012 -0.0095 0.0033 0.0347 -0.1797 31 FE2 1s 0.0779 0.0189 -0.0298 0.0508 -0.0038 -0.0010 -0.0083 0.0061 0.0754 -0.7093 32 FE2 1s 0.1177 0.0130 0.0036 0.0030 -0.0265 -0.0151 -0.1167 0.0229 0.1847 0.5630 33 FE2 1s -0.6906 -0.0461 -0.1717 0.2472 0.2869 0.0675 0.7095 -0.1674 -1.2174 -0.0706 34 FE2 1s -2.3969 -0.4254 0.2214 -0.6294 -0.6934 -0.1147 -4.4717 0.9298 -0.6503 4.3297 35 FE2 1s -0.2961 -0.0442 0.0794 -0.1371 -0.0433 0.0000 -0.1947 0.0346 0.0427 0.2914 36 FE2 2px -0.0027 0.0042 -0.0075 -0.0045 0.0077 0.0432 -0.0025 0.0125 0.0009 0.0026 37 FE2 2px -0.0206 0.0328 -0.0584 -0.0352 0.0597 0.3369 -0.0195 0.0982 0.0071 0.0208 38 FE2 2px 0.0169 -0.0438 0.0692 0.0457 -0.0577 -0.3221 0.0089 -0.1568 -0.0068 -0.0258 39 FE2 2px 0.0958 0.1719 -0.1192 -0.1192 0.0912 0.2223 0.1944 1.2634 -0.0093 0.0220 40 FE2 2px -0.1250 0.0787 0.0738 0.0869 0.1492 0.1732 -0.0460 -0.0835 0.0076 0.0127 41 FE2 2pz 0.0001 -0.0001 0.0004 -0.0009 0.0022 0.0018 0.0213 -0.0042 -0.0237 0.1241 42 FE2 2pz 0.0004 -0.0005 0.0035 -0.0069 0.0170 0.0137 0.1664 -0.0326 -0.1866 0.9977 43 FE2 2pz 0.0755 0.0123 -0.0119 0.0247 -0.0168 -0.0140 -0.1413 0.0295 0.2747 -1.2628 44 FE2 2pz -1.1366 -0.1792 0.0588 -0.1975 0.1287 0.0577 0.2415 -0.0620 -0.9172 1.6469 45 FE2 2pz -1.0493 -0.1151 -0.0290 -0.0224 -0.0969 -0.0092 -0.9293 0.1839 -0.0446 1.1000 46 FE2 3d0 0.1832 0.0253 -0.0111 0.0245 0.0112 0.0076 0.1619 -0.0274 0.0584 -0.0205 47 FE2 3d0 -0.5841 -0.0842 0.0388 -0.0876 -0.0330 -0.0191 -0.4784 0.0815 -0.1259 0.1013 48 FE2 3d0 1.0756 0.1139 0.0661 -0.0249 0.1290 -0.0258 0.8238 -0.1767 -0.7158 0.0568 49 FE2 3d1+ 0.0445 -0.0254 0.0530 0.0387 0.0109 -0.0436 -0.0014 -0.0244 -0.0004 -0.0005 50 FE2 3d1+ -0.1195 0.1269 -0.2172 -0.1560 0.0092 0.3355 0.0211 0.2967 0.0017 0.0022 51 FE2 3d1+ 0.2283 -0.3068 0.0000 -0.1736 0.1762 -0.1544 0.0473 0.6967 -0.0208 0.0231 52 FE2 3d2+ 0.0209 0.0307 -0.0387 -0.0066 -0.0595 -0.0093 0.0050 -0.0474 0.0000 -0.0031 53 FE2 3d2+ -0.0673 -0.0588 0.0787 -0.0108 0.2106 0.1696 -0.0095 0.2801 -0.0005 0.0105 54 FE2 3d2+ -0.0269 0.5682 0.2845 0.3780 -0.3657 -0.3979 0.1894 0.0606 0.0180 -0.0150 55 FE2 4f0 0.0061 0.0006 -0.0001 0.0004 0.0017 0.0012 0.0162 -0.0028 -0.0097 -0.0005 56 FE2 4f1+ 0.0005 -0.0025 0.0037 0.0027 0.0011 -0.0138 -0.0001 -0.0056 -0.0001 0.0001 57 FE2 4f2+ 0.0009 -0.0018 -0.0048 -0.0026 -0.0040 -0.0094 -0.0016 -0.0160 0.0000 -0.0007 58 FE2 4f3+ 0.0024 0.0005 -0.0013 0.0025 -0.0011 -0.0012 -0.0107 0.0019 0.0078 -0.0092 59 H1 1s 0.1937 0.2225 0.0766 0.0921 -0.1908 -0.2291 0.0146 -0.0966 0.2972 0.0358 60 H1 1s -0.4751 -0.4906 0.3384 -0.1811 0.2819 -0.7058 0.0232 -0.0750 1.0362 0.1317 61 H23 1s -0.4696 -0.2495 -0.1307 -0.0205 0.2208 0.2301 -0.0653 0.1096 0.5932 0.0721 62 H23 1s 1.1374 0.4878 0.0260 -0.4020 -0.5957 0.6726 0.0892 0.0936 2.0837 0.2342 63 O1 1s -0.0009 -0.0067 -0.1224 -0.0412 0.0506 0.0592 -0.0463 0.0043 -0.2915 -0.2559 64 O1 1s 0.0504 0.1412 0.0025 -0.0789 -0.0390 0.1830 -0.0591 0.0503 -0.2020 -0.4677 65 O1 2px -0.0416 -0.1738 0.1219 0.0280 0.0572 -0.7109 0.0447 -0.1684 0.5257 0.0663 66 O1 2px -0.0082 0.0767 -0.5281 -0.1063 0.1858 1.5262 -0.1122 0.3891 -1.6222 -0.1021 67 O1 2px 0.4277 0.3649 -0.2702 -0.0676 -0.0962 0.1284 0.0052 -0.0321 -0.7807 -0.0556 68 O1 2pz 0.1722 -0.0884 -0.0936 0.1135 -0.2095 0.1474 -0.6498 -0.6670 0.0044 0.0521 69 O1 2pz -0.4122 0.3175 0.2759 -0.2847 0.2104 -0.2817 1.1515 1.3306 -0.0049 -0.0344 70 O1 2pz -0.6227 0.0591 -0.2077 0.2570 -0.4798 0.0992 -1.4734 -0.1836 -0.2083 0.5231 71 O1 3d0 -0.0340 -0.0284 0.0112 -0.0060 0.0355 0.0517 -0.0206 0.0218 -0.0083 -0.2472 72 O1 3d1+ -0.0292 0.0320 0.0254 -0.0171 -0.0296 -0.0162 0.0674 0.1107 0.0014 -0.1313 73 O1 3d2+ 0.0292 0.0157 0.0220 0.0225 -0.0108 -0.0720 0.0057 -0.0217 0.0574 -0.1155 74 O23 1s -0.0414 0.0048 0.1024 0.0806 -0.0154 -0.0573 -0.0586 0.0084 -0.5743 -0.5038 75 O23 1s -0.1154 -0.1681 0.0435 0.0120 0.0633 -0.1818 -0.0985 -0.0252 -0.3839 -0.9132 76 O23 2px -0.0547 -0.0920 -0.9500 -0.4982 -0.0962 -0.6425 0.0160 -0.0715 -0.5349 -0.0636 77 O23 2px 0.0357 0.0003 1.3883 0.6856 0.2393 1.0737 -0.0419 0.1388 1.6435 0.0973 78 O23 2px 0.7447 0.3701 -0.3956 -0.0709 -0.5727 -0.7751 0.1531 -0.2749 0.7925 0.0167 79 O23 2py -0.1997 -0.1474 0.5940 0.4800 0.2384 -0.4438 -0.0292 -0.1634 -0.9057 -0.1099 80 O23 2py 0.2111 0.0575 -1.1837 -0.9118 -0.1970 1.1172 0.0042 0.4070 2.8099 0.1692 81 O23 2py 0.2091 0.2331 -0.0818 -0.0574 0.0978 0.5762 -0.0369 0.1361 1.3599 0.0770 82 O23 2pz 0.3459 0.2074 -0.0476 0.2144 0.0438 -0.3084 -0.8827 0.9444 -0.0016 0.1075 83 O23 2pz -0.7841 -0.5727 0.0510 -0.4153 0.0641 0.5610 1.4604 -1.8136 0.0237 -0.0927 84 O23 2pz -0.6655 -0.2438 0.0370 -0.1635 -0.2031 -0.2462 -2.9718 1.1233 -0.4598 1.0672 85 O23 3d2- -0.0495 -0.0318 -0.0818 -0.0445 0.0134 0.0629 -0.0062 0.0323 0.0958 -0.1881 86 O23 3d1- 0.0446 0.0517 0.0196 0.0151 -0.0405 -0.0288 -0.0479 0.1344 -0.0119 0.2223 87 O23 3d0 0.0284 0.0227 0.0052 -0.0215 -0.0427 -0.0539 -0.0220 -0.0137 -0.0191 -0.4827 88 O23 3d1+ 0.0335 0.0074 0.0004 -0.0062 -0.0403 -0.0131 -0.0324 0.0353 -0.0069 0.1122 89 O23 3d2+ 0.0336 -0.0179 -0.0827 -0.0510 -0.0036 -0.0369 0.0026 0.0094 -0.0559 0.1184 90 N12 1s 0.0072 0.0120 0.0006 0.0190 0.0120 -0.0101 0.0024 -0.0095 -0.0127 -0.0002 91 N12 2px 0.1859 -0.9613 -0.1255 0.4494 -0.4542 0.1053 0.0997 0.2597 0.0645 0.0057 92 N12 2px -0.4105 1.1329 0.0172 -0.4897 0.4250 -0.2009 -0.1305 -0.0436 -0.2030 0.0448 93 N12 2py -0.1746 0.6580 -0.3191 0.3549 -0.0934 -0.0443 0.0422 -0.0788 0.1248 0.0075 94 N12 2py 0.0550 -0.6317 0.5040 -0.2907 -0.0192 0.0066 -0.2332 -0.1385 -0.3688 0.0857 95 N12 2pz 0.0538 -0.1451 0.5495 -0.9705 0.0717 0.0161 -0.2307 -0.0057 -0.0335 0.0096 96 N12 2pz 0.1346 0.4072 -0.8111 1.2079 -0.1193 -0.0383 0.0388 -0.1677 0.2957 0.0702 97 N3 1s -0.0015 -0.0086 -0.0139 0.0001 -0.0015 0.0114 0.0018 0.0079 -0.0054 0.0000 98 N3 2px -0.1753 0.0114 0.0798 -0.1047 -0.7207 0.0223 0.0870 0.0942 -0.1026 -0.0068 99 N3 2px 0.3410 0.1636 0.0654 0.1399 0.5161 -0.1211 0.0123 -0.2241 0.2340 -0.0465 100 N3 2pz -0.0794 -0.0036 0.1014 -0.0542 -0.2332 -0.0338 -0.0124 0.0269 -0.0086 0.0015 101 N3 2pz 0.1477 -0.1519 -0.1392 0.3074 0.3427 0.0169 -0.0485 0.1904 0.1387 0.0466 102 N45 1s -0.0107 -0.0009 0.0096 0.0080 -0.0016 -0.0124 0.0050 0.0005 -0.0097 -0.0038 103 N45 2px -0.0765 0.2969 -0.0540 0.0665 -0.0426 0.1362 -0.0429 -0.1044 0.0601 -0.0644 104 N45 2px 0.2729 -0.5102 -0.0715 -0.1414 0.1182 -0.1510 0.0800 -0.0854 -0.1451 -0.1157 105 N45 2py -0.2024 -0.1626 -0.0991 0.0180 0.0080 -0.0219 -0.0320 0.0366 0.0945 -0.1115 106 N45 2py 0.4820 0.3987 0.2469 0.1960 -0.0807 -0.1387 0.2907 0.0237 -0.2189 -0.2077 107 N45 2pz -0.4906 -0.0135 -0.0697 0.1595 -0.0192 -0.0086 -0.1147 0.0037 0.0123 0.0894 108 N45 2pz 0.8295 0.1105 0.1377 -0.0856 -0.0203 0.0422 -0.0764 -0.1568 -0.2314 -0.0545 109 N6 1s -0.0101 0.0005 -0.0101 -0.0050 0.0045 0.0122 -0.0012 -0.0021 -0.0042 -0.0012 110 N6 2px 0.2849 0.0200 -0.0282 -0.0715 -0.0228 0.0391 -0.0038 -0.0311 -0.0585 0.0677 111 N6 2px -0.3755 -0.0085 0.1180 0.1099 -0.0553 -0.1620 -0.0613 0.0597 0.1329 0.1058 112 N6 2pz -0.4781 -0.0189 -0.0770 0.0624 0.0564 0.0140 -0.0442 0.0139 0.0103 0.0441 113 N6 2pz 0.7406 -0.0115 0.0311 -0.1367 -0.0738 -0.1089 -0.0149 0.1920 -0.1315 -0.0210 Orbital 81 82 83 Energy 2.2001 2.2392 2.2436 1 FE1 1s 0.0010 -0.1052 -0.0176 2 FE1 1s 0.0039 -0.3672 -0.0619 3 FE1 1s -0.0032 0.1325 0.0238 4 FE1 1s -0.0065 1.0656 0.1591 5 FE1 1s 0.1345 3.5689 0.5764 6 FE1 1s 0.0087 0.3515 0.0555 7 FE1 2px -0.0437 0.0020 -0.0111 8 FE1 2px -0.3469 0.0156 -0.0877 9 FE1 2px 0.4282 -0.0183 0.1012 10 FE1 2px -1.0112 -0.0279 0.1682 11 FE1 2px -0.2891 -0.0053 0.0379 12 FE1 2pz 0.0012 -0.1030 -0.0164 13 FE1 2pz 0.0094 -0.8176 -0.1300 14 FE1 2pz -0.0102 1.0200 0.1624 15 FE1 2pz -0.0036 -1.9579 -0.3091 16 FE1 2pz -0.0300 -1.0767 -0.1710 17 FE1 3d0 -0.0016 0.0066 0.0006 18 FE1 3d0 0.0070 0.0576 0.0103 19 FE1 3d0 -0.0196 0.4730 0.0715 20 FE1 3d1+ -0.0560 0.0057 -0.0390 21 FE1 3d1+ 0.2547 -0.0039 0.0421 22 FE1 3d1+ 0.2727 0.0355 -0.2525 23 FE1 3d2+ 0.0233 -0.0001 -0.0071 24 FE1 3d2+ -0.1135 -0.0059 0.0603 25 FE1 3d2+ -0.1719 -0.0192 0.1159 26 FE1 4f0 0.0003 -0.0061 -0.0011 27 FE1 4f1+ 0.0106 0.0006 -0.0055 28 FE1 4f2+ -0.0107 -0.0016 0.0100 29 FE1 4f3+ 0.0001 -0.0163 -0.0026 30 FE2 1s 0.0022 0.0704 0.0093 31 FE2 1s 0.0092 0.2724 0.0357 32 FE2 1s -0.0092 -0.1857 -0.0236 33 FE2 1s 0.0168 -0.4038 -0.0679 34 FE2 1s -0.1384 -3.6227 -0.5746 35 FE2 1s -0.0083 -0.4047 -0.0647 36 FE2 2px 0.1246 0.0047 -0.0213 37 FE2 2px 1.0051 0.0376 -0.1718 38 FE2 2px -1.2664 -0.0459 0.2074 39 FE2 2px 1.3144 0.0166 -0.0390 40 FE2 2px 0.4031 0.0019 0.0041 41 FE2 2pz -0.0023 -0.0416 -0.0061 42 FE2 2pz -0.0183 -0.3361 -0.0491 43 FE2 2pz 0.0229 0.4570 0.0668 44 FE2 2pz -0.0153 -1.5435 -0.2338 45 FE2 2pz -0.0337 -1.2173 -0.1937 46 FE2 3d0 0.0011 0.0280 0.0044 47 FE2 3d0 -0.0051 -0.1654 -0.0265 48 FE2 3d0 0.0450 -0.4244 -0.0537 49 FE2 3d1+ -0.0114 -0.0035 0.0252 50 FE2 3d1+ 0.0343 0.0018 -0.0206 51 FE2 3d1+ 0.3972 -0.0196 0.1042 52 FE2 3d2+ -0.0480 0.0010 -0.0072 53 FE2 3d2+ 0.1148 -0.0082 0.0496 54 FE2 3d2+ 0.5252 -0.0015 0.0970 55 FE2 4f0 -0.0001 0.0080 0.0015 56 FE2 4f1+ -0.0033 0.0009 -0.0067 57 FE2 4f2+ -0.0112 0.0017 -0.0107 58 FE2 4f3+ -0.0002 0.0013 0.0001 59 H1 1s 0.0923 0.0361 -0.0147 60 H1 1s 0.2547 -0.0637 0.2008 61 H23 1s -0.1022 0.0584 0.0236 62 H23 1s -0.2677 -0.0540 -0.2141 63 O1 1s -0.2114 -0.0352 -0.7474 64 O1 1s -0.4499 -0.1067 -1.1052 65 O1 2px 0.1374 0.0242 -0.0729 66 O1 2px -0.3671 0.0057 0.1095 67 O1 2px -0.2436 0.1372 -0.1546 68 O1 2pz -0.0136 -0.0123 0.0069 69 O1 2pz 0.2953 -0.0694 -0.0447 70 O1 2pz 0.6644 -0.2017 -0.0392 71 O1 3d0 -0.1089 -0.3201 0.3888 72 O1 3d1+ -0.2297 0.2832 0.0212 73 O1 3d2+ -0.0074 -0.1960 0.2757 74 O23 1s 0.2263 -0.3807 0.6698 75 O23 1s 0.4766 -0.6563 0.9617 76 O23 2px 0.0765 -0.0068 -0.0188 77 O23 2px -0.1989 -0.0244 -0.0452 78 O23 2px -0.1086 -0.1304 0.0430 79 O23 2py 0.1264 -0.0029 -0.0757 80 O23 2py -0.3409 -0.0782 0.1214 81 O23 2py -0.2322 -0.1762 -0.2611 82 O23 2pz 0.0103 -0.0231 -0.0124 83 O23 2pz -0.2907 -0.1513 0.0096 84 O23 2pz -0.7734 -0.4351 -0.0769 85 O23 3d2- 0.1522 -0.2743 0.1153 86 O23 3d1- 0.0952 -0.4774 -0.0959 87 O23 3d0 0.1311 -0.4264 -0.5001 88 O23 3d1+ -0.6199 -0.2779 -0.0499 89 O23 3d2+ 0.2260 0.0229 0.8787 90 N12 1s 0.0012 -0.0011 -0.0009 91 N12 2px 0.0339 -0.0523 -0.0327 92 N12 2px -0.0133 -0.0352 0.0210 93 N12 2py -0.0191 -0.0979 -0.0157 94 N12 2py -0.0003 -0.0510 0.0051 95 N12 2pz -0.0007 -0.0488 -0.0284 96 N12 2pz -0.0393 -0.0089 0.0863 97 N3 1s -0.0011 -0.0011 0.0002 98 N3 2px -0.0006 0.0653 -0.0015 99 N3 2px 0.0042 0.0205 0.0305 100 N3 2pz 0.0020 -0.0298 0.0159 101 N3 2pz 0.0355 0.0143 -0.0847 102 N45 1s -0.0003 0.0029 -0.0009 103 N45 2px 0.0131 0.0394 -0.0129 104 N45 2px -0.2353 0.0381 0.0261 105 N45 2py 0.0442 0.0648 -0.0019 106 N45 2py 0.1642 0.0837 0.0302 107 N45 2pz -0.0405 -0.0472 0.0172 108 N45 2pz -0.0187 -0.0520 -0.0582 109 N6 1s 0.0011 0.0009 0.0015 110 N6 2px 0.0442 -0.0336 -0.0235 111 N6 2px -0.0034 -0.0467 0.0138 112 N6 2pz 0.0346 -0.0163 -0.0276 113 N6 2pz 0.0444 -0.0419 0.0507 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2714 -2.9687 -1.5344 -0.9115 -0.8423 -0.7850 -0.7717 -0.7312 -0.7148 -1.1388 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 -0.0026 0.0054 -0.0002 -0.0001 2 FE1 2py -0.0006 0.7330 -0.0340 0.0437 -0.0116 0.0684 -0.0187 0.0381 -0.0016 -0.0010 3 FE1 2py 0.0001 0.3969 -0.0121 0.0191 -0.0107 0.0320 -0.0161 0.0478 -0.0019 -0.0019 4 FE1 2py -0.0044 0.0063 0.0161 -0.0067 0.0467 -0.0881 -0.0259 -0.0014 0.0026 0.0408 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0367 -0.0495 0.1168 -0.2405 0.0089 -0.0063 6 FE1 3d2- -0.0001 0.0005 -0.0094 0.0159 0.0043 0.0322 0.0515 -0.0191 -0.0013 -0.0263 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0036 0.0026 0.0148 0.0474 -0.0309 -0.0003 -0.0136 8 FE1 3d2- 0.0038 -0.0006 -0.0055 0.0319 0.0715 0.0032 -0.0192 -0.0855 0.0045 0.0372 9 FE1 3d1- 0.0000 0.0001 -0.0137 0.0432 -0.0060 0.0307 0.0182 -0.0497 0.0016 0.0113 10 FE1 3d1- 0.0011 0.0010 -0.0108 0.0199 -0.0057 0.0149 0.0222 -0.0671 0.0023 0.0022 11 FE1 3d1- -0.0007 0.0001 0.0043 -0.0104 -0.0521 0.0061 0.1314 -0.2093 0.0050 -0.0474 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 -0.0016 -0.0012 0.0002 -0.0001 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0002 0.0002 0.0001 0.0000 0.0000 -0.0002 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 -0.0011 0.0006 0.0002 0.0020 16 FE2 2py -0.7498 -0.0009 -0.0310 0.0445 -0.0686 -0.0595 -0.0082 0.0043 0.0013 0.0146 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0094 -0.0470 -0.0172 0.0044 0.0090 0.0006 -0.0087 18 FE2 2py 0.0046 0.0002 0.0320 -0.0648 0.0597 0.1242 0.0615 -0.0593 -0.0104 -0.0399 19 FE2 2py 0.0006 0.0001 -0.0011 0.0147 0.2607 0.0335 -0.1051 0.0096 0.0000 0.0621 20 FE2 3d2- -0.0009 0.0002 -0.0128 0.0374 0.0634 -0.0756 0.0202 0.0339 -0.0025 -0.5361 21 FE2 3d2- 0.0000 -0.0001 -0.0103 0.0217 0.0616 -0.0445 0.0079 0.0256 -0.0014 -0.1052 22 FE2 3d2- -0.0045 -0.0008 -0.0018 0.0193 0.0721 -0.0355 0.0461 -0.0868 -0.0016 0.0372 23 FE2 3d1- 0.0030 0.0001 0.0205 -0.0899 -0.0719 0.0573 0.0529 0.0080 -0.0033 0.7396 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0530 -0.0826 0.0275 0.0454 0.0065 -0.0020 0.1488 25 FE2 3d1- 0.0006 -0.0004 0.0068 -0.0491 -0.1848 0.0206 0.1375 -0.0599 -0.0107 -0.1158 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0016 0.0017 0.0011 -0.0001 0.0009 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 -0.0003 0.0001 0.0000 -0.0007 29 H23 1s -0.0005 0.0001 -0.1615 -0.3179 0.0313 -0.0145 -0.0653 -0.0392 0.0030 -0.0395 30 H23 1s -0.0033 0.0008 -0.0177 -0.1351 -0.1291 0.0086 -0.0531 0.1186 -0.0084 -0.0723 31 O1 2py -0.0005 0.0006 0.0038 -0.0672 0.1147 -0.0665 0.4108 0.2183 0.3328 0.0035 32 O1 2py -0.0010 0.0012 0.0010 -0.0510 0.0851 -0.0553 0.3365 0.1970 0.2822 0.0024 33 O1 2py -0.0007 -0.0003 0.0007 -0.0168 -0.1137 0.0033 0.0517 0.1762 0.0761 -0.0398 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 0.0016 0.0012 0.0035 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 -0.0015 -0.0016 -0.0016 -0.0001 36 O23 1s -0.0031 0.0065 0.6238 -0.0931 -0.0210 -0.0217 -0.0522 0.0070 0.0038 -0.0696 37 O23 1s 0.0087 -0.0075 -0.7409 0.1474 -0.0666 0.0485 0.1199 0.1278 -0.0162 0.0926 38 O23 2px 0.0026 -0.0034 0.0210 0.3980 -0.1213 0.0841 -0.2501 -0.1124 0.6354 0.0486 39 O23 2px 0.0009 -0.0027 0.0028 0.3277 -0.1178 0.0740 -0.2026 -0.0820 0.5316 0.0483 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0060 -0.0438 -0.0518 0.1435 0.0247 41 O23 2py 0.0033 -0.0046 0.0453 0.5595 0.0147 -0.0042 0.3112 0.1355 -0.3750 0.0915 42 O23 2py 0.0004 -0.0021 0.0105 0.4686 -0.0436 0.0010 0.2536 0.1612 -0.3195 0.0894 43 O23 2py -0.0044 -0.0010 0.0211 0.0832 -0.2256 0.0184 0.0143 0.2427 -0.0976 -0.0394 44 O23 2pz -0.0040 -0.0053 0.0055 -0.0516 -0.0267 0.7741 0.1732 -0.0869 -0.0084 -0.1523 45 O23 2pz -0.0063 -0.0048 0.0080 -0.0324 0.0233 0.6407 0.1017 -0.0399 -0.0047 -0.1315 46 O23 2pz -0.0082 0.0012 0.0023 -0.0201 -0.2072 0.0607 0.2427 -0.2026 0.0025 -0.0944 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0009 -0.0007 -0.0015 -0.0003 -0.0042 -0.0023 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0046 0.0010 -0.0048 0.0027 0.0020 0.0026 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0028 -0.0048 0.0037 0.0044 -0.0005 0.0029 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 -0.0007 0.0031 -0.0035 0.0015 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0116 -0.0008 0.0003 0.0023 0.0010 -0.0059 0.0018 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0042 -0.0209 0.0533 -0.1278 0.0046 -0.0016 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0138 0.0561 -0.1320 0.3211 -0.0093 0.0023 54 N12 2px -0.0015 -0.0011 0.0030 -0.0124 -0.0240 0.0517 -0.1275 0.3266 -0.0162 -0.0070 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0235 0.0893 -0.2285 0.5477 -0.0210 0.0057 56 N12 2py -0.0005 -0.0036 -0.0041 -0.0041 -0.0279 0.1214 -0.2880 0.6874 -0.0227 0.0081 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0213 0.0798 -0.1935 0.4540 -0.0162 0.0039 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0042 0.0733 -0.2376 0.5428 -0.0188 0.0180 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 0.0001 -0.0035 0.0015 0.0008 60 N3 2py 0.0007 -0.0009 -0.0048 0.0087 0.0088 0.0177 -0.0329 0.0613 -0.0042 0.0095 61 N45 1s -0.0020 0.0000 -0.0008 0.0167 0.1319 0.0079 -0.0366 -0.0098 0.0016 0.0284 62 N45 2px 0.0012 0.0000 0.0005 -0.0398 -0.3304 -0.0257 0.0889 0.0275 -0.0013 -0.0800 63 N45 2px 0.0034 0.0004 0.0013 -0.0375 -0.3259 -0.0099 0.0649 0.0446 -0.0001 -0.0952 64 N45 2py 0.0020 0.0000 0.0015 -0.0692 -0.5665 -0.0351 0.1517 0.0442 -0.0083 -0.1392 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0765 -0.7240 -0.0574 0.1915 0.0555 -0.0110 -0.2122 66 N45 2pz -0.0019 0.0000 -0.0007 0.0544 0.4649 0.0331 -0.1177 -0.0347 0.0051 0.1118 67 N45 2pz -0.0011 0.0001 -0.0042 0.0682 0.4972 0.0205 -0.1825 -0.0197 0.0119 0.1697 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 -0.0013 -0.0015 0.0015 0.0000 69 N6 2py -0.0008 -0.0005 -0.0031 -0.0042 -0.0691 -0.0200 0.0368 -0.0105 -0.0007 -0.0218 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2078 -0.8870 -0.8377 -0.1632 -0.1319 -0.0827 -0.0567 -0.0299 -0.0225 -0.0145 1 FE1 2py -0.0007 -0.0002 -0.0017 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 0.0004 2 FE1 2py -0.0048 -0.0014 -0.0123 -0.0136 0.0122 -0.0178 -0.0047 0.0081 0.0005 0.0031 3 FE1 2py -0.0017 0.0010 0.0059 0.0079 -0.0006 -0.0154 0.0002 0.0124 0.0026 -0.0035 4 FE1 2py 0.0025 0.0085 0.0318 -0.2856 0.0849 0.5072 0.2329 -0.2254 -0.0369 0.1818 5 FE1 2py -0.0050 -0.0126 -0.0588 0.1596 -2.2978 -0.2153 -1.1991 -0.3713 -0.0748 0.4138 6 FE1 3d2- 0.0062 0.8141 0.3408 0.0147 0.0014 0.0137 0.0194 0.0000 -0.0041 -0.0482 7 FE1 3d2- 0.0028 0.2500 0.0950 0.0145 -0.0117 -0.0234 -0.0142 -0.0165 -0.0032 -0.0276 8 FE1 3d2- -0.0022 -0.0028 -0.0503 -0.0640 0.2714 0.4566 0.3626 0.4955 0.0303 -0.0907 9 FE1 3d1- -0.0258 -0.3200 0.8234 0.0060 0.0214 0.0217 0.0292 0.0110 0.0027 0.0464 10 FE1 3d1- -0.0114 -0.1094 0.2575 0.0181 -0.0021 -0.0099 0.0007 0.0073 0.0034 0.0323 11 FE1 3d1- 0.0017 -0.0265 -0.1056 0.0677 0.3067 -0.2394 0.0340 -0.1160 -0.0147 -0.0752 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- -0.0001 0.0003 0.0004 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 0.0019 14 FE1 4f1- 0.0000 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0005 0.0008 -0.0001 -0.0038 -0.0004 -0.0018 -0.0020 0.0047 0.0007 0.0034 16 FE2 2py -0.0039 0.0056 -0.0007 -0.0280 -0.0031 -0.0132 -0.0146 0.0343 0.0053 0.0254 17 FE2 2py 0.0012 0.0016 0.0012 0.0061 -0.0107 -0.0030 -0.0038 0.0037 0.0037 0.0211 18 FE2 2py 0.0077 -0.0253 -0.0346 -0.2083 0.2438 0.3402 0.3339 -0.0429 -0.0409 -0.3884 19 FE2 2py 0.0007 0.0069 0.0090 1.5912 1.3798 -1.0584 -0.0373 1.5983 0.0792 -0.6293 20 FE2 3d2- -0.7359 -0.0054 -0.0153 0.0081 0.0008 0.0503 -0.0276 -0.0214 0.0010 0.0104 21 FE2 3d2- -0.1669 0.0004 0.0024 0.0119 0.0165 -0.0101 -0.0059 -0.0034 0.0034 -0.0094 22 FE2 3d2- 0.0131 -0.0062 -0.0372 -0.1143 -0.2860 0.2097 0.0534 0.1292 -0.0644 0.1704 23 FE2 3d1- -0.5338 0.0308 -0.0135 0.0220 0.0239 -0.0037 -0.0322 -0.0216 -0.0017 -0.0051 24 FE2 3d1- -0.1209 0.0016 -0.0022 -0.0220 0.0086 0.0454 -0.0018 -0.0122 0.0016 0.0052 25 FE2 3d1- 0.0208 -0.0236 -0.0413 0.2621 0.1512 -0.1802 0.0557 0.2641 -0.0457 -0.0905 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0009 0.0000 -0.0001 0.0005 0.0006 0.0010 -0.0007 -0.0025 -0.0005 -0.0007 28 FE2 4f1- 0.0005 0.0002 0.0001 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 0.0006 29 H23 1s 0.0088 -0.0036 0.0410 0.0008 0.0102 -0.0515 -0.0743 -0.0329 -0.0055 -0.0419 30 H23 1s 0.0085 0.0047 0.0758 -0.2408 0.0397 0.6612 0.5965 -0.2020 0.0160 0.1708 31 O1 2py 0.0595 -0.0507 0.0117 -0.0466 0.0339 0.0712 -0.0233 0.0732 -0.0460 -0.0411 32 O1 2py 0.0560 -0.0515 0.0166 -0.0063 0.0234 0.0947 -0.0235 0.1367 -0.0839 -0.0753 33 O1 2py 0.0058 -0.0052 0.0456 -0.2989 0.1599 -0.2435 0.1057 -0.9676 0.3876 0.3017 34 O1 3d2- 0.0003 -0.0015 0.0003 -0.0014 0.0007 -0.0026 -0.0022 -0.0010 0.0020 0.0018 35 O1 3d1- 0.0000 0.0014 -0.0001 -0.0003 -0.0015 0.0017 -0.0040 0.0004 -0.0020 0.0056 36 O23 1s 0.0039 0.0133 0.0757 -0.0515 0.0313 -0.0754 -0.0828 0.0217 -0.0018 -0.0115 37 O23 1s 0.0037 -0.0331 -0.1282 0.3434 -0.1718 0.0116 0.0747 -0.0413 -0.0190 -0.0110 38 O23 2px -0.0614 0.0423 -0.0535 0.0085 -0.0020 -0.1321 -0.0598 -0.0907 -0.0747 -0.0154 39 O23 2px -0.0577 0.0413 -0.0683 -0.0735 0.0327 -0.1080 -0.0592 -0.1700 -0.1509 -0.0271 40 O23 2px -0.0016 0.0063 -0.0420 -0.2870 0.0070 1.5537 1.2544 0.5053 0.5558 0.3019 41 O23 2py 0.0153 -0.0280 -0.0694 -0.0902 0.0688 -0.0945 -0.1663 -0.0445 0.0292 -0.0992 42 O23 2py 0.0146 -0.0314 -0.0847 -0.1641 0.1072 -0.0262 -0.1928 -0.1101 0.0508 -0.1665 43 O23 2py 0.0068 -0.0012 0.0177 -0.9923 0.3302 2.3699 2.6081 -0.5989 -0.2153 0.9546 44 O23 2pz -0.0321 -0.0620 -0.0934 -0.0739 -0.0819 -0.0171 -0.0270 0.1073 0.0121 -0.0349 45 O23 2pz -0.0318 -0.0613 -0.0977 -0.1088 -0.0894 0.0010 -0.0419 0.1402 0.0259 -0.0465 46 O23 2pz 0.0009 -0.0344 -0.1009 -0.1127 -1.0098 0.0155 -0.3635 -1.0615 -0.1805 1.0563 47 O23 3d2- 0.0008 -0.0009 0.0041 0.0038 -0.0022 0.0019 0.0034 -0.0034 -0.0014 0.0019 48 O23 3d1- -0.0004 0.0019 0.0054 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 -0.0010 49 O23 3d0 -0.0005 0.0024 -0.0021 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0004 0.0047 50 O23 3d1+ -0.0003 -0.0006 0.0031 -0.0004 0.0002 -0.0013 0.0045 0.0008 -0.0047 -0.0052 51 O23 3d2+ -0.0001 -0.0012 -0.0021 -0.0038 0.0021 -0.0039 -0.0042 0.0019 -0.0026 0.0005 52 N12 1s -0.0017 -0.0032 -0.0204 -0.0105 0.0133 -0.0070 0.0028 0.0003 -0.0004 0.0093 53 N12 2px 0.0036 0.0175 0.0594 -0.0008 0.0421 -0.0209 0.0180 -0.0323 0.0236 0.1963 54 N12 2px 0.0039 0.0131 0.0991 0.0064 0.1317 -0.1630 -0.0245 -0.2024 0.0222 0.6219 55 N12 2py 0.0059 0.0186 0.1066 0.0196 -0.0053 0.0347 0.0330 -0.0041 -0.0009 -0.0211 56 N12 2py 0.0065 0.0375 0.2022 -0.0418 0.2125 0.1587 0.1618 -0.0723 0.0166 -0.0145 57 N12 2pz 0.0038 0.0110 0.0885 -0.0039 0.0261 0.0378 0.0288 0.0380 -0.0155 -0.1832 58 N12 2pz 0.0047 0.0349 0.1661 -0.0719 0.1762 0.1971 0.1411 0.1083 -0.0254 -0.5402 59 N3 2py -0.0001 -0.0057 0.0018 0.0094 -0.0345 0.0293 -0.0012 0.0149 -0.0032 -0.1362 60 N3 2py -0.0003 0.0075 0.0149 -0.0259 0.0089 0.2057 0.1031 0.1189 -0.0294 -0.4043 61 N45 1s -0.0032 0.0031 0.0007 -0.0274 -0.0047 -0.0037 0.0032 0.0164 0.0030 0.0067 62 N45 2px 0.0045 -0.0068 -0.0001 -0.0493 -0.0486 -0.0942 0.1489 0.0058 0.3027 -0.0500 63 N45 2px 0.0063 -0.0053 0.0093 -0.1644 -0.0868 -0.3129 0.4826 -0.0061 0.9613 -0.2444 64 N45 2py 0.0138 -0.0125 -0.0021 0.0454 -0.0027 0.0552 0.0865 -0.2742 -0.1935 -0.0506 65 N45 2py 0.0161 -0.0173 -0.0047 -0.0891 -0.0524 0.1791 0.3552 -0.8878 -0.6096 -0.2512 66 N45 2pz -0.0133 0.0083 0.0009 0.0025 -0.0172 -0.1462 0.2152 -0.1259 -0.0120 -0.1084 67 N45 2pz -0.0137 0.0190 0.0155 0.0212 0.0174 -0.3006 0.6453 -0.3850 -0.0052 -0.3421 68 N6 2py 0.0030 -0.0003 -0.0009 0.0633 0.0439 0.1238 -0.0846 -0.1562 0.1621 -0.0365 69 N6 2py 0.0022 -0.0038 -0.0101 0.0934 0.0622 0.4223 -0.2284 -0.4688 0.4980 -0.0967 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0093 0.0295 0.0337 0.0735 0.0803 0.1049 0.1455 0.1905 0.2291 0.2547 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0022 -0.0017 0.0139 -0.0101 -0.0034 0.0011 2 FE1 2py 0.0226 0.0076 0.0077 -0.0267 -0.0157 -0.0123 0.1009 -0.0738 -0.0248 0.0083 3 FE1 2py -0.0141 -0.0001 0.0138 -0.0321 -0.0266 -0.0042 0.0819 -0.0615 -0.0483 0.0204 4 FE1 2py 0.2621 -0.0060 -0.4327 0.7133 0.5012 0.2509 -1.2418 0.7554 0.7855 -0.5715 5 FE1 2py 1.6802 0.3890 -0.2915 0.1976 0.7825 -0.7429 0.5097 -0.2933 -0.6742 0.1757 6 FE1 3d2- -0.0161 -0.0120 -0.0328 0.0085 0.0002 0.0055 0.0310 -0.0330 -0.0297 -0.0826 7 FE1 3d2- -0.0245 -0.0121 -0.0590 0.0072 0.0040 -0.0126 -0.0044 0.0270 -0.0612 -0.1224 8 FE1 3d2- 0.1838 0.0761 0.9638 -0.2312 -0.2566 0.1669 -0.4119 -0.0463 0.5701 2.6464 9 FE1 3d1- 0.0208 0.0081 0.0012 -0.0044 0.0030 -0.0137 0.0467 -0.0075 -0.0332 0.0862 10 FE1 3d1- 0.0136 0.0093 0.0303 -0.0188 -0.0063 -0.0177 -0.0384 0.0388 0.0010 0.1043 11 FE1 3d1- -0.3546 -0.1050 -0.7022 0.1509 0.1639 0.0109 0.1031 0.3921 -0.5243 -1.9633 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 -0.0001 -0.0002 -0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 -0.0008 -0.0024 -0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 0.0013 -0.0026 0.0005 15 FE2 2py 0.0056 0.0002 0.0064 0.0077 -0.0047 0.0169 0.0058 0.0010 -0.0013 -0.0080 16 FE2 2py 0.0413 0.0012 0.0472 0.0567 -0.0349 0.1253 0.0432 0.0075 -0.0094 -0.0594 17 FE2 2py 0.0296 -0.0015 0.0139 0.0338 -0.0284 0.0710 0.0323 0.0152 -0.0248 -0.0323 18 FE2 2py -0.7543 -0.0196 -0.1777 -0.9615 0.2719 -1.5350 -0.5157 -0.3681 0.5387 0.5494 19 FE2 2py -0.0454 -0.0582 1.4489 -0.1174 -0.3381 0.3112 -0.4202 0.6116 0.0982 0.3354 20 FE2 3d2- -0.0138 -0.0054 0.0227 0.0000 -0.0337 0.0322 -0.0424 -0.0729 -0.0343 0.0077 21 FE2 3d2- -0.0285 -0.0091 0.0232 -0.0213 -0.0383 0.0005 -0.0613 -0.0338 -0.0448 0.0352 22 FE2 3d2- 0.6276 0.1967 -0.7500 0.3374 1.0693 -0.6135 1.4519 1.7533 0.7036 -1.0148 23 FE2 3d1- -0.0152 -0.0002 -0.0124 -0.0130 0.0051 -0.0263 -0.0299 -0.0716 0.0026 0.0084 24 FE2 3d1- -0.0014 -0.0062 0.0337 0.0086 -0.0481 0.0622 -0.0025 -0.0551 -0.0254 -0.0187 25 FE2 3d1- 0.2638 0.1160 -0.2917 0.2693 0.8253 -0.3509 0.6573 1.3040 0.8813 -0.5192 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0004 0.0001 0.0012 -0.0017 -0.0009 -0.0005 0.0020 0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0004 -0.0017 0.0011 0.0008 0.0018 -0.0023 0.0009 29 H23 1s 0.0120 0.0062 0.0423 0.0326 0.0401 0.0147 -0.0054 -0.1553 0.2320 -0.0978 30 H23 1s -0.2073 0.0183 -0.0563 0.1092 0.1566 0.2304 0.0102 -2.0452 3.4068 -1.0975 31 O1 2py 0.0681 0.0625 0.0667 -0.0247 0.0420 0.0307 -0.0122 -0.0958 -0.0983 -0.0989 32 O1 2py 0.1075 0.1353 0.1657 -0.0964 0.1074 0.0710 -0.0784 -0.2114 -0.2700 -0.2500 33 O1 2py -1.1290 -0.9814 -0.9271 0.6195 -1.7307 0.2598 0.0400 -0.8080 -0.1750 -0.7392 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0038 -0.0094 0.0048 0.0064 -0.0112 -0.0054 -0.0093 35 O1 3d1- -0.0017 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 -0.0009 -0.0002 0.0064 36 O23 1s 0.0699 0.0162 0.0451 0.0151 0.0008 0.0356 0.0592 -0.0836 0.0289 -0.0546 37 O23 1s -0.1729 -0.0318 -0.2707 -0.1061 0.1697 -0.4548 -0.6848 0.7134 -0.3667 0.4654 38 O23 2px -0.0860 0.0987 -0.0384 -0.0687 0.1022 0.0422 -0.0228 0.0026 0.2546 0.0562 39 O23 2px -0.1607 0.2480 -0.1384 -0.1897 0.3404 0.1384 -0.0387 -0.0445 0.7969 0.1494 40 O23 2px 0.7488 -0.9947 0.3659 1.4460 -0.5888 -1.6176 0.3308 0.1194 2.0314 0.1856 41 O23 2py 0.0599 -0.0370 0.0894 0.0661 0.0495 -0.0749 -0.0426 -0.1696 0.2797 -0.0889 42 O23 2py 0.1084 -0.0866 0.1506 0.2051 0.1486 -0.2086 -0.1775 -0.4567 0.9172 -0.2278 43 O23 2py -1.8133 0.3105 -1.5418 -0.9847 -0.1599 1.5705 0.3478 -1.7087 2.6068 -1.2754 44 O23 2pz -0.0980 -0.0225 0.1441 -0.0284 -0.0854 0.0796 0.0037 0.1561 0.0595 -0.1476 45 O23 2pz -0.1287 -0.0365 0.3395 -0.1172 -0.2642 0.1651 -0.0036 0.3555 0.1477 -0.3637 46 O23 2pz 1.8764 0.2474 -3.3965 2.9863 2.8092 0.3845 0.8463 0.5862 -0.5903 -2.2485 47 O23 3d2- -0.0048 0.0026 -0.0018 -0.0015 0.0028 0.0081 0.0017 -0.0122 0.0199 -0.0051 48 O23 3d1- -0.0056 0.0029 0.0056 -0.0094 -0.0067 -0.0077 0.0046 0.0023 0.0018 0.0003 49 O23 3d0 0.0069 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0143 0.0136 -0.0009 0.0162 50 O23 3d1+ 0.0002 -0.0062 -0.0003 -0.0101 -0.0006 -0.0094 0.0108 0.0024 0.0014 -0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0074 -0.0005 0.0126 0.0053 -0.0071 -0.0199 -0.0083 52 N12 1s 0.0200 0.0068 0.0017 -0.0048 0.0095 -0.0231 0.0810 -0.0485 -0.0121 0.0183 53 N12 2px 0.0198 -0.2175 0.0682 -0.1707 0.1426 0.0195 -0.0233 0.0054 0.0110 -0.0885 54 N12 2px -0.0033 -0.6882 -0.0420 -0.6139 0.6354 0.0750 -0.4198 0.3827 -0.0573 -1.4114 55 N12 2py -0.2458 0.1027 0.0920 0.2227 0.0638 -0.0331 0.0418 0.0139 -0.0066 0.0053 56 N12 2py -0.7548 0.3104 0.1710 0.9664 0.2773 -0.0647 -0.4102 0.4789 0.0308 -0.1811 57 N12 2pz 0.0948 -0.0217 -0.1522 -0.1015 -0.1757 0.0880 -0.0208 -0.0168 0.1052 0.0695 58 N12 2pz 0.2639 -0.0739 -0.2532 -0.4692 -0.8787 0.5016 -0.8503 0.2157 0.6783 0.8085 59 N3 2py -0.0717 -0.1740 0.0039 0.0211 0.1341 0.1071 0.0374 -0.0064 -0.0249 0.0787 60 N3 2py -0.1748 -0.5208 0.1660 0.0595 0.4934 0.4978 0.1384 -0.1266 0.0112 1.1336 61 N45 1s 0.0202 0.0014 0.0519 0.0298 -0.0164 0.0693 -0.0010 0.0224 0.0191 0.0007 62 N45 2px 0.0037 0.0765 -0.0267 -0.0442 0.0964 0.0331 -0.0896 -0.0879 -0.0210 0.0301 63 N45 2px -0.2359 0.2584 0.0099 -0.4339 0.1564 -0.0204 -0.8795 -1.0285 -0.4154 0.4833 64 N45 2py 0.0414 -0.0273 0.0648 -0.0038 -0.0339 -0.0727 0.0202 0.0115 0.0065 0.0260 65 N45 2py -0.0234 -0.1284 0.1526 -0.2675 -0.0975 -0.7378 -0.0045 -0.0073 -0.0620 0.1631 66 N45 2pz 0.1007 0.0193 0.1936 -0.0096 -0.0066 -0.0023 -0.0345 0.0231 -0.0843 0.0001 67 N45 2pz 0.4001 0.0266 1.2669 0.0315 -0.5356 0.6468 -0.3896 -0.3134 -0.4338 0.2621 68 N6 2py 0.0153 0.0564 0.0345 -0.0724 0.0201 0.0270 0.0781 0.0752 0.0015 -0.0175 69 N6 2py 0.1533 0.2700 -0.0059 -0.2344 0.3034 0.0295 0.7265 0.8629 0.2695 -0.3497 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2676 0.3553 0.7103 0.7888 0.8498 0.9946 1.0868 1.1976 1.2135 1.2266 1 FE1 2py 0.0004 -0.0182 0.0042 -0.0162 0.0112 0.0021 0.0021 0.0047 0.0049 0.0002 2 FE1 2py 0.0030 -0.1334 0.0314 -0.1215 0.0842 0.0161 0.0160 0.0358 0.0375 0.0013 3 FE1 2py -0.0117 -0.1436 -0.0141 0.0712 -0.0312 -0.0101 -0.0064 -0.0171 -0.0309 -0.0016 4 FE1 2py 1.0147 2.2977 0.3408 -0.2700 -0.1450 0.1765 0.1338 -0.4224 0.2025 0.0230 5 FE1 2py -0.2399 1.1946 -0.3509 0.5374 -0.3497 -0.2250 0.0222 0.3928 -0.2352 -0.0258 6 FE1 3d2- -0.0514 0.0125 -0.0485 0.0052 -0.0688 -0.4340 0.2464 -0.1132 0.0801 0.0098 7 FE1 3d2- -0.0536 0.0185 0.1060 -0.1601 0.2246 0.9230 -0.5589 0.2191 -0.1637 -0.0196 8 FE1 3d2- 1.2937 -0.9170 0.2401 0.1553 -0.4029 -1.1782 0.7043 0.0949 -0.2638 -0.0457 9 FE1 3d1- -0.0233 0.0071 -0.0266 0.1950 0.0232 0.2760 -0.0921 -0.1899 0.1480 0.0217 10 FE1 3d1- -0.0041 0.0448 0.0945 -0.5757 0.0743 -0.5428 0.1582 0.3944 -0.3463 -0.0476 11 FE1 3d1- -0.5424 -2.2286 -0.4145 0.7594 -0.2905 0.7037 -0.3046 0.0527 0.2675 0.0447 12 FE1 4f3- 0.0001 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 -0.0015 -0.0016 -0.0008 0.0002 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 0.0010 0.0006 0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0125 -0.0190 -0.0032 0.0065 0.0067 0.0031 0.0054 0.0039 -0.0002 16 FE2 2py 0.1017 0.0935 -0.1440 -0.0246 0.0496 0.0515 0.0239 0.0414 0.0306 -0.0018 17 FE2 2py 0.0571 0.0612 0.0971 0.0170 -0.0372 -0.0303 -0.0410 -0.0432 -0.0184 0.0020 18 FE2 2py -0.6755 -2.0020 -0.4196 0.2038 0.0752 -0.0941 0.4416 -0.1289 0.1155 0.0186 19 FE2 2py -1.0736 -0.7441 0.6381 -0.1731 -0.3221 -0.1794 -0.2499 0.0668 -0.3452 -0.0202 20 FE2 3d2- -0.0407 0.0203 0.0261 -0.1735 -0.4048 0.2138 0.2331 0.0778 0.0394 0.0029 21 FE2 3d2- -0.0066 -0.0171 -0.2042 0.3597 1.0084 -0.4877 -0.5611 -0.2059 -0.0817 -0.0059 22 FE2 3d2- 0.9992 -0.0633 0.1301 -0.2097 -1.4944 0.3531 0.2043 0.4580 0.6015 0.0455 23 FE2 3d1- 0.0374 -0.0193 -0.2041 -0.1448 -0.2384 -0.1031 -0.3868 -0.1111 0.1077 0.0115 24 FE2 3d1- 0.0348 0.0550 0.6643 0.3713 0.4826 0.2075 0.9362 0.2720 -0.2855 -0.0317 25 FE2 3d1- -1.4980 -1.7869 -0.9975 -0.2609 -0.6688 0.1818 -0.2700 0.1352 0.6463 0.0600 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 -0.0002 0.0002 -0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 0.0016 0.0012 0.0025 0.0012 0.0032 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 -0.0004 0.0014 -0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0179 0.0031 -0.1447 -0.2401 0.1158 -0.0879 -0.4280 1.2550 -0.6588 -0.0778 30 H23 1s 1.0262 -0.3386 0.1644 0.3600 0.2658 0.5503 1.1820 -2.7444 1.6386 0.1916 31 O1 2py 0.0094 -0.0078 -0.0790 -0.1778 -0.0636 -0.0974 0.0467 -0.0023 -0.0370 0.0231 32 O1 2py -0.0394 -0.0217 0.0825 0.1808 0.0349 0.0751 -0.0806 -0.0205 -0.0136 -0.0449 33 O1 2py -0.1649 0.0222 -0.2047 -0.0936 0.9437 0.4695 -0.2052 -0.2994 0.1544 0.1814 34 O1 3d2- 0.0091 -0.0081 -0.0131 -0.0342 -0.0410 -0.0446 0.0097 0.0031 0.0084 0.0043 35 O1 3d1- 0.0046 0.0083 -0.0204 0.0050 -0.0298 0.0446 -0.0199 0.0029 0.0010 0.0162 36 O23 1s 0.1005 -0.0656 -0.0184 -0.0260 0.0095 -0.0522 -0.2145 0.1154 -0.0986 -0.0097 37 O23 1s -1.6305 0.9379 -0.2929 -0.3057 0.2142 0.0213 -0.0924 0.2873 -0.1858 -0.0146 38 O23 2px 0.0201 -0.0011 0.1173 0.2122 0.0772 0.1429 -0.0066 0.1464 -0.1199 0.0509 39 O23 2px 0.0706 0.0880 -0.0245 -0.0647 -0.0632 -0.0044 0.3493 -0.1639 0.2704 -0.0772 40 O23 2px 1.7419 -0.7715 0.2278 0.0849 -0.7913 -0.1889 0.7907 -0.6567 0.5314 0.3379 41 O23 2py 0.0620 -0.0400 0.0461 0.0156 -0.0034 0.0503 0.0907 0.2281 -0.2179 -0.0431 42 O23 2py 0.0421 0.0874 0.1184 0.2422 -0.0347 0.1429 0.4345 -0.2971 0.3577 0.0802 43 O23 2py 2.6794 -1.0807 0.0019 -0.0231 0.5397 0.6227 0.9635 -1.7800 1.3084 -0.0135 44 O23 2pz 0.1051 0.2415 -0.0859 0.0689 0.0246 -0.1771 -0.1468 -0.1396 0.0321 0.0071 45 O23 2pz 0.3165 0.8044 -0.0688 0.0310 -0.0621 -0.0378 -0.2514 -0.2219 0.2455 0.0264 46 O23 2pz 0.2736 1.0153 -0.7466 0.2786 -0.7778 0.9621 -0.2191 0.3471 0.3998 0.0380 47 O23 3d2- -0.0050 0.0054 -0.0371 -0.0655 -0.0107 -0.0515 -0.0727 0.1691 -0.0688 -0.0142 48 O23 3d1- -0.0037 -0.0063 0.0262 -0.0156 -0.0126 0.0618 0.0686 0.0751 -0.0425 -0.0211 49 O23 3d0 0.0141 -0.0073 0.0070 0.0235 0.0428 0.0376 -0.0255 -0.0967 0.0588 0.0064 50 O23 3d1+ -0.0071 -0.0132 0.0386 -0.0147 0.0269 -0.0155 0.0625 0.0406 -0.0295 0.0239 51 O23 3d2+ 0.0133 -0.0111 0.0066 -0.0014 -0.0403 -0.0210 0.0528 -0.0939 0.0488 -0.0007 52 N12 1s -0.0344 0.0867 0.0353 -0.1337 0.0747 0.0187 -0.0071 -0.0270 0.0205 0.0021 53 N12 2px -0.0561 0.0324 -0.1227 0.4400 -0.2369 0.0639 -0.0837 0.2421 0.0773 -0.2567 54 N12 2px -0.2904 0.0251 0.1012 -0.4713 0.2536 0.3756 -0.1562 -0.2408 0.1070 0.1573 55 N12 2py -0.0147 0.0675 -0.1471 0.5278 -0.3369 -0.0540 -0.0076 0.2335 -0.2074 0.1153 56 N12 2py 0.4540 -0.1430 0.3875 -1.1404 0.4531 0.2307 -0.0684 -0.1637 0.1637 -0.0603 57 N12 2pz -0.0753 0.1049 -0.1866 0.4933 -0.2372 -0.1912 0.0472 0.0798 -0.2431 -0.0109 58 N12 2pz 0.4808 0.5742 0.3765 -0.9553 0.4756 -0.0259 0.0397 -0.1963 0.1220 -0.0027 59 N3 2py 0.0408 0.0127 0.0329 -0.1145 0.0381 -0.0753 0.0619 -0.0882 -0.1307 -0.1240 60 N3 2py 0.4818 -0.0727 0.1086 -0.1659 0.0097 -0.2137 0.1058 0.1198 -0.0359 0.0425 61 N45 1s -0.0878 -0.0463 -0.1436 -0.0193 0.0469 0.0246 0.0285 0.0019 0.0184 0.0003 62 N45 2px -0.0529 0.0250 0.4792 0.0920 -0.0650 -0.2073 -0.2395 0.3737 0.5528 0.9908 63 N45 2px 0.1051 0.1776 -0.5052 0.0508 0.5515 -0.0321 0.1006 -0.4640 -0.4987 -0.7638 64 N45 2py -0.0596 -0.0405 0.5608 0.0769 -0.2024 -0.2592 -0.3201 0.0746 -0.0090 -0.5351 65 N45 2py 0.5215 -0.1390 -1.2477 -0.0849 0.4096 0.0371 0.0815 -0.1657 0.2086 0.4212 66 N45 2pz 0.1494 0.0197 -0.5359 0.0019 0.2201 0.0652 0.3533 0.5315 0.5294 0.0532 67 N45 2pz 0.1315 0.5682 1.1244 0.1071 -0.1113 -0.1404 -0.1400 -0.3395 -0.7209 -0.0708 68 N6 2py 0.0110 -0.0323 -0.1315 -0.0391 -0.0441 0.0517 0.0387 -0.2410 -0.5965 0.5292 69 N6 2py 0.1604 -0.2022 -0.1851 -0.0858 -0.2723 0.0464 -0.0416 0.2855 0.6190 -0.3891 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2586 1.2663 1.2906 1.3009 1.3145 1.3217 1.3382 1.4187 1.4622 2.1998 1 FE1 2py 0.0018 -0.0003 -0.0076 -0.0038 0.0011 0.0064 0.0055 -0.0381 0.0105 -0.0430 2 FE1 2py 0.0134 -0.0022 -0.0580 -0.0287 0.0082 0.0488 0.0420 -0.2929 0.0804 -0.3410 3 FE1 2py -0.0039 0.0024 0.0594 0.0442 -0.0117 -0.0648 -0.0195 0.2556 -0.0256 0.4208 4 FE1 2py -0.0996 -0.0091 -0.1923 -0.1784 0.0395 0.3394 -0.1071 -0.7294 -1.0442 -0.9945 5 FE1 2py 0.0616 0.0277 0.1019 -0.3121 0.1061 -0.2432 -0.1771 -0.0757 0.1656 -0.2848 6 FE1 3d2- -0.0516 -0.0076 -0.2557 -0.1076 0.0308 -0.0671 0.0787 -0.0011 -0.0284 -0.0226 7 FE1 3d2- 0.0879 0.0171 0.6305 0.3159 -0.0922 0.1253 -0.1817 0.2490 0.1402 0.1096 8 FE1 3d2- 0.3396 -0.0616 -1.0096 0.2556 -0.1684 0.3977 0.3831 -0.2730 0.4386 0.1715 9 FE1 3d1- -0.1870 -0.0073 -0.2236 -0.2736 0.1041 0.0722 0.1125 -0.0194 0.0490 -0.0551 10 FE1 3d1- 0.3954 0.0177 0.5371 0.6944 -0.2577 -0.2976 -0.2451 0.4008 -0.0377 0.2502 11 FE1 3d1- -0.3460 0.0265 0.4613 -0.5426 0.3058 -0.2035 0.1922 0.1123 0.6576 0.2717 12 FE1 4f3- -0.0002 0.0095 0.0003 -0.0006 -0.0014 0.0002 0.0007 0.0001 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0044 0.0011 0.0001 0.0047 -0.0016 0.0128 0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 -0.0040 -0.0032 0.0116 -0.0057 0.0103 15 FE2 2py 0.0010 0.0001 -0.0092 -0.0005 -0.0002 0.0058 0.0094 -0.0429 0.0125 0.1237 16 FE2 2py 0.0075 0.0009 -0.0710 -0.0034 -0.0016 0.0450 0.0729 -0.3345 0.0984 0.9982 17 FE2 2py 0.0015 0.0000 0.0617 -0.0086 0.0055 -0.0626 -0.0739 0.3197 -0.1579 -1.2573 18 FE2 2py 0.0039 -0.0129 0.0945 0.1368 -0.0435 0.1884 0.0987 -0.2191 1.2975 1.3039 19 FE2 2py -0.3051 0.0009 -0.2703 0.0363 -0.0202 -0.1429 0.1234 -0.1784 -0.0695 0.4025 20 FE2 3d2- -0.0193 0.0007 -0.0143 -0.0372 0.0220 -0.0503 0.0522 -0.0081 0.0441 0.0499 21 FE2 3d2- 0.0772 -0.0012 0.0677 0.0962 -0.0615 0.1118 -0.2005 0.1645 -0.2714 -0.1216 22 FE2 3d2- -0.0787 -0.0094 0.1678 -0.5962 0.3193 0.3084 0.3565 -0.4121 -0.1311 -0.5043 23 FE2 3d1- -0.0219 0.0016 0.0364 -0.0054 0.0033 -0.0662 -0.0231 0.0455 -0.0252 -0.0098 24 FE2 3d1- 0.0298 -0.0061 -0.1344 0.0443 -0.0212 0.2582 0.1221 -0.3386 0.3043 0.0303 25 FE2 3d1- -0.1617 0.0026 0.4594 -0.2046 0.1449 0.0756 0.0865 0.1516 0.6598 0.4065 26 FE2 4f3- -0.0004 0.0087 0.0000 0.0003 0.0008 0.0002 0.0001 0.0003 0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 -0.0061 0.0032 -0.0089 0.0162 0.0111 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 -0.0046 -0.0011 0.0139 -0.0058 -0.0031 29 H23 1s -0.0745 0.0063 -0.6656 -0.6102 0.2355 0.0105 0.4379 -0.3774 0.1570 -0.1665 30 H23 1s -0.0515 -0.0316 1.1167 1.1797 -0.5157 0.6725 -0.9254 -1.2778 0.2169 -0.4397 31 O1 2py 0.0001 -0.5996 0.0337 -0.0911 -0.0724 0.7511 -0.0232 0.1697 0.0093 0.0026 32 O1 2py 0.0049 0.8081 0.0074 0.1155 0.0934 -1.1966 0.0344 -0.1766 -0.0465 -0.0037 33 O1 2py -0.1075 -0.5632 0.3089 0.2843 -0.0144 0.2568 -0.4177 0.5335 -0.1538 0.0073 34 O1 3d2- 0.0134 0.0115 0.0054 0.0275 -0.0003 -0.0721 -0.0056 0.0013 -0.0131 -0.1701 35 O1 3d1- -0.0043 0.0026 0.0136 -0.0136 -0.0070 0.0087 0.0000 -0.0021 -0.0222 -0.3521 36 O23 1s 0.0396 0.0140 0.0829 0.0435 -0.0129 -0.1974 -0.0399 0.1119 -0.0040 0.3870 37 O23 1s -0.1880 0.0133 -0.2561 -0.2702 0.0830 -0.1182 -0.0159 0.3328 -0.0759 0.8090 38 O23 2px -0.0889 -0.9752 -0.0600 -0.1914 -0.0877 -0.8253 0.0710 0.4600 -0.1585 0.1188 39 O23 2px -0.0218 1.2804 -0.2760 0.0056 0.1655 1.4918 0.0482 -1.1565 0.3970 -0.3193 40 O23 2px 0.1427 -1.0058 0.0239 0.2349 0.1514 0.0897 0.0804 -0.6269 0.1654 -0.2070 41 O23 2py -0.1355 0.5605 -0.2080 -0.2490 0.2027 0.1870 0.0236 1.1645 -0.2580 0.2079 42 O23 2py -0.0487 -0.7625 -0.2435 -0.0787 -0.1174 0.0429 0.2103 -2.3985 0.6021 -0.5541 43 O23 2py 0.0072 0.5130 0.6453 0.7296 -0.4468 0.7382 -0.5541 0.0378 -0.0612 -0.3625 44 O23 2pz -0.1540 -0.0040 -0.0582 0.1605 -0.0443 -0.0796 0.2424 0.3744 1.3423 0.0212 45 O23 2pz 0.0800 -0.0014 -0.2586 -0.6556 0.2002 0.1358 -0.3819 -0.6975 -2.6141 -0.5031 46 O23 2pz -0.6663 0.0361 0.9209 -0.0500 0.2108 -0.1138 0.5192 0.2975 0.7332 -1.1880 47 O23 3d2- 0.0148 -0.0087 -0.0649 -0.0415 0.0041 -0.0094 0.0457 -0.1067 0.0229 -0.0708 48 O23 3d1- 0.0371 -0.0001 0.0804 0.0687 -0.0093 0.0043 -0.0156 0.0302 0.1683 -0.5024 49 O23 3d0 0.0114 -0.0016 0.0843 0.0721 -0.0298 0.0361 -0.0634 0.0873 -0.0324 0.1930 50 O23 3d1+ 0.0280 0.0033 0.0350 0.0399 -0.0378 -0.0073 -0.0018 0.0199 0.1208 0.0927 51 O23 3d2+ 0.0059 -0.0152 0.0485 0.0423 -0.0326 -0.0793 -0.0278 0.0628 -0.0290 -0.1544 52 N12 1s -0.0113 -0.0002 -0.0081 0.0154 -0.0051 -0.0196 0.0087 0.0191 -0.0147 0.0021 53 N12 2px 0.1954 -0.1984 -0.4840 0.8739 0.5924 0.1196 -0.1328 0.0341 -0.0636 -0.0198 54 N12 2px -0.1989 0.2175 0.7037 -0.6394 -0.4409 -0.2895 0.0016 0.0126 -0.2076 0.0064 55 N12 2py 0.1446 0.1079 -0.0217 -0.2962 -0.6209 0.0503 -0.7706 -0.0548 0.1695 0.0106 56 N12 2py -0.0453 -0.1090 0.2187 0.5708 0.3794 -0.1198 0.6922 0.2114 -0.2679 -0.0024 57 N12 2pz 0.0074 0.0228 0.8393 -0.1224 0.2784 0.0761 0.7078 -0.0589 -0.0847 -0.0012 58 N12 2pz 0.1318 -0.0320 -0.7008 0.4186 -0.3705 0.1737 -0.6612 0.0318 -0.2566 -0.0664 59 N3 2py -0.0936 -0.0713 0.2361 -0.2956 0.6692 -0.0790 -0.5301 -0.0719 0.1604 0.0227 60 N3 2py 0.1436 0.0667 -0.3686 0.3707 -0.5705 0.1910 0.5425 0.1086 0.0284 -0.0074 61 N45 1s 0.0130 0.0007 0.0130 0.0036 -0.0019 -0.0154 -0.0097 0.0202 0.0029 -0.0015 62 N45 2px 0.0431 0.0071 0.0910 -0.0196 0.2604 0.0758 -0.0568 0.0218 0.0237 0.0448 63 N45 2px 0.0537 0.0570 -0.0924 0.2314 -0.3523 -0.2433 -0.0501 0.1339 0.1025 0.1385 64 N45 2py -0.8569 -0.0025 0.0871 0.1515 -0.2054 0.0868 -0.0607 -0.1037 -0.0824 0.0637 65 N45 2py 0.8960 -0.0333 0.0113 -0.1482 0.1915 -0.1535 -0.0396 0.2782 0.0398 -0.0762 66 N45 2pz -0.7688 0.0073 0.2461 0.1673 -0.0633 -0.0281 -0.1534 0.0180 -0.0300 -0.0608 67 N45 2pz 0.5918 -0.0020 -0.4758 -0.1069 0.0164 -0.1287 0.1602 -0.1456 -0.2803 -0.0687 68 N6 2py -0.4070 0.0074 -0.1020 0.2718 0.0335 -0.0061 -0.0331 -0.0761 -0.0580 -0.0056 69 N6 2py 0.3530 0.0249 0.1418 -0.4368 0.0586 0.1215 0.0759 0.0302 -0.0744 -0.1611 Orbital 51 52 Energy 2.2401 2.2450 1 FE1 2py 0.0016 -0.0088 2 FE1 2py 0.0122 -0.0692 3 FE1 2py -0.0132 0.0791 4 FE1 2py -0.0704 0.1879 5 FE1 2py -0.0161 0.0430 6 FE1 3d2- -0.0046 0.0088 7 FE1 3d2- 0.0255 -0.0646 8 FE1 3d2- 0.0413 -0.1196 9 FE1 3d1- 0.0118 -0.0371 10 FE1 3d1- -0.0111 0.0368 11 FE1 3d1- 0.0786 -0.2467 12 FE1 4f3- -0.0060 -0.0020 13 FE1 4f2- 0.0034 -0.0101 14 FE1 4f1- 0.0017 -0.0054 15 FE2 2py 0.0074 -0.0226 16 FE2 2py 0.0596 -0.1823 17 FE2 2py -0.0727 0.2213 18 FE2 2py 0.0297 -0.0656 19 FE2 2py 0.0041 -0.0041 20 FE2 3d2- -0.0028 0.0071 21 FE2 3d2- 0.0163 -0.0485 22 FE2 3d2- 0.0249 -0.0844 23 FE2 3d1- -0.0090 0.0251 24 FE2 3d1- 0.0109 -0.0223 25 FE2 3d1- -0.0238 0.0896 26 FE2 4f3- -0.0047 -0.0014 27 FE2 4f2- -0.0032 0.0101 28 FE2 4f1- 0.0018 -0.0063 29 H23 1s -0.0057 0.0284 30 H23 1s 0.1064 -0.3370 31 O1 2py 0.0073 0.0132 32 O1 2py 0.0136 -0.0508 33 O1 2py -0.1409 0.0590 34 O1 3d2- 0.7043 -0.2900 35 O1 3d1- 0.0253 0.0254 36 O23 1s -0.3789 1.2035 37 O23 1s -0.5552 1.7599 38 O23 2px 0.0366 -0.0651 39 O23 2px -0.0338 0.1285 40 O23 2px -0.1247 -0.2793 41 O23 2py 0.0215 -0.1061 42 O23 2py -0.0352 0.1251 43 O23 2py 0.1717 -0.1611 44 O23 2pz 0.0057 -0.0156 45 O23 2pz -0.0281 0.0676 46 O23 2pz -0.0178 0.0292 47 O23 3d2- -0.3479 -0.8272 48 O23 3d1- -0.0299 -0.0340 49 O23 3d0 0.2093 -0.7045 50 O23 3d1+ 0.0557 0.0045 51 O23 3d2+ -0.8957 -0.4543 52 N12 1s 0.0004 -0.0012 53 N12 2px -0.0122 -0.0031 54 N12 2px 0.0293 0.0268 55 N12 2py 0.0136 -0.0211 56 N12 2py -0.0322 0.0345 57 N12 2pz 0.0097 -0.0328 58 N12 2pz -0.0435 0.1416 59 N3 2py -0.0031 -0.0138 60 N3 2py 0.0210 0.0124 61 N45 1s 0.0008 -0.0024 62 N45 2px -0.0104 -0.0161 63 N45 2px 0.0346 0.0262 64 N45 2py 0.0177 -0.0274 65 N45 2py -0.0338 0.0264 66 N45 2pz -0.0129 0.0413 67 N45 2pz 0.0252 -0.0855 68 N6 2py -0.0067 -0.0080 69 N6 2py 0.0215 0.0128 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3395 u2udud uudu 0.516777 0.267058 3396 u2uduu dudu 0.183382 0.033629 3397 u2uduu uddu -0.141717 0.020084 3406 u2udud uuud -0.400729 0.160584 3407 u2uduu duud -0.141662 0.020068 3408 u2uduu udud 0.110150 0.012133 3410 u2uduu uudd 0.358273 0.128359 3655 udu2ud uudu 0.118077 0.013942 3666 udu2ud uuud -0.091571 0.008385 3670 udu2uu uudd 0.081848 0.006699 3759 uud2ud uudu 0.067982 0.004622 3770 uud2ud uuud -0.052716 0.002779 3967 u2uudd uudu 0.182661 0.033365 3968 u2uudu dudu 0.065163 0.004246 3969 u2uudu uddu -0.050358 0.002536 3978 u2uudd uuud -0.141644 0.020063 3979 u2uudu duud -0.050340 0.002534 3982 u2uudu uudd 0.126862 0.016094 6899 u2uuud dudu 0.150584 0.022676 6900 u2uuud uddu -0.116386 0.013546 6901 u2uuuu dddu -0.063799 0.004070 6910 u2uuud duud -0.116326 0.013532 6911 u2uuud udud 0.090463 0.008183 6915 u2uuud uudd 0.293965 0.086416 6916 u2uuuu dudd 0.160846 0.025871 6917 u2uuuu uddd -0.135879 0.018463 7019 uuu2ud uudd -0.077805 0.006054 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.22 0.47 Integral section 0.00 0.00 Orbital transfm. 13.17 13.34 3-part. density 1146.54 1170.33 Integral section 1.16 17.69 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .20E+09 .46E+08 CPU sec: 1935.8 1850.9 3786.7 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .28E+06 .23E+06 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .41E+06 .12E+05 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .44E+09 .12E+09 CPU sec: 1985.4 1719.1 3704.5 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .41E+07 .17E+07 CPU sec: 3.1 2.3 5.4 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .57E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .57E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .12E+07 .11E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.0 2.0 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3924.5 3572.4 7497.0 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917501 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000396-0.049702-0.002980-0.182137-0.139453-0.099371-0.203352-0.767540-1.444140 0.013499 2 0.000381-0.050006-0.003051-0.181790-0.139803-0.099743-0.203600-0.767856-1.445467 0.003317 3 0.000378-0.049985-0.003053-0.181812-0.139742-0.099747-0.203600-0.767795-1.445356 0.001004 4 0.000379-0.049959-0.003052-0.181845-0.139736-0.099751-0.203588-0.767780-1.445332 0.000236 5 0.000380-0.049956-0.003052-0.181849-0.139738-0.099752-0.203585-0.767780-1.445333 0.000206 6 0.000379-0.049966-0.003053-0.181836-0.139739-0.099749-0.203589-0.767784-1.445338 0.000249 7 0.000379-0.049966-0.003053-0.181837-0.139739-0.099749-0.203589-0.767784-1.445338 0.000237 8 0.000380-0.049961-0.003052-0.181843-0.139739-0.099751-0.203587-0.767782-1.445335 0.000002 9 0.000380-0.049961-0.003052-0.181843-0.139739-0.099751-0.203587-0.767782-1.445335 0.000001 10 0.000380-0.049961-0.003052-0.181843-0.139739-0.099751-0.203587-0.767782-1.445335 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00017963 0.00019998 0.00037961 VJTIP 0.00003667 0.00002783 0.00006450 VJTIM -0.01477689 -0.03524815 -0.05002503 ATVX -0.00239412 -0.00065833 -0.00305244 AIVX -0.10359337 -0.07825000 -0.18184337 VJAIP -0.04136972 -0.03444828 -0.07581800 VJAIM -0.03464105 -0.02927954 -0.06392059 BVATP -0.01271021 -0.00496132 -0.01767154 BVATM -0.03222319 -0.04985605 -0.08207924 BJATP -0.06462023 -0.03199671 -0.09661694 BJATM -0.06987985 -0.03709033 -0.10697019 BJAIP -0.31320739 -0.18556230 -0.49876969 BJAIM -0.12537822 -0.14363433 -0.26901255 Summed: -0.81457795 -0.63075752 -1.44533547 Reference energy: -303.6163446297 E2 (Non-variational): -1.4453354750 Shift correction: -0.0250749696 E2 (Variational): -1.4704104446 Total energy: -305.0867550743 Residual norm: 0.0000000149 Reference weight: 0.73336 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1028032244 One Inactive Excited: -0.3850508821 Two Inactive Excited: -0.9574813685 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.24891634 -0.00002628 -0.00003230 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.22581141 -0.00000112 0.00000225 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.22319367 0.00000292 0.00000053 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.18495610 -0.00002400 -0.00002131 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.16876771 0.00000199 0.00000111 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.15774590 -0.00000082 -0.00000056 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.15733555 0.00001042 0.00001169 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.13330249 -0.00000127 -0.00000301 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.12870978 -0.00000926 -0.00000542 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.12428615 -0.00000267 -0.00000068 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.11857956 -0.00001087 -0.00001051 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.11732556 -0.00000151 -0.00000127 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.11518815 0.00000248 -0.00000017 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.11230113 0.00002875 0.00002440 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.10952013 0.00000303 0.00000175 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.10565022 -0.00001808 -0.00001094 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.10303741 -0.00000526 -0.00000433 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.10266820 0.00003144 0.00001975 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.09924200 -0.00002068 -0.00001367 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.09846996 -0.00006770 -0.00003760 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.09492549 0.00001501 0.00001120 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.09320937 0.00001554 0.00001082 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.08914118 -0.00001716 -0.00001031 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.08723156 0.00002269 0.00001191 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.08125446 0.00000019 0.00000012 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.07892301 -0.00000165 -0.00000089 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.07400763 0.00000729 0.00000318 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.07219537 0.00001797 0.00000764 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.06866140 -0.00000824 -0.00000378 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.06808568 -0.00000272 -0.00000148 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.06547395 0.00000263 0.00000083 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.06500403 -0.00000733 -0.00000315 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.06234523 0.00000744 0.00000361 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.06108594 -0.00000763 -0.00000239 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.05916496 0.00001113 0.00000499 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.05813315 0.00001178 0.00000394 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.05323989 -0.00000765 -0.00000341 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.05160839 -0.00001050 -0.00000269 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.04889131 0.00001705 0.00000658 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.04695445 -0.00001705 -0.00000493 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.04668480 0.00001199 0.00000328 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.04439882 0.00004455 0.00001300 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.04268331 -0.00004461 -0.00001416 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.04172620 0.00000287 0.00000191 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.03986471 -0.00002556 -0.00000642 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.03919642 0.00010832 0.00002886 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.03674862 -0.00004014 -0.00000950 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.03451258 -0.00008507 -0.00001907 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.03115892 -0.00000684 -0.00000103 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.03075658 0.00006680 0.00001494 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.02929967 -0.00015188 -0.00003366 0.00000001 VJTU 1 Mu1.0052 In1.007 -0.02822851 0.00011848 0.00002494 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.02632553 -0.00001715 -0.00000456 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.02611945 0.00004347 0.00000811 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.02324429 -0.00000835 -0.00000038 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.02291228 -0.00000031 0.00000027 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.02166089 0.00000182 -0.00000039 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.02098329 -0.00001636 -0.00000175 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.01900852 -0.00000771 -0.00000079 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.01585065 -0.00004648 -0.00000497 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.01558053 -0.00000644 -0.00000026 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.01425928 0.00000232 0.00000044 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.01393098 -0.00002220 -0.00000183 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.01338036 -0.00002194 -0.00000134 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.01138230 -0.00002319 -0.00000176 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.01089209 -0.00000623 -0.00000005 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.00914145 0.00001001 0.00000083 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.00860384 0.00003426 0.00000157 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.00608003 -0.00003035 -0.00000125 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.00131871 0.00002777 0.00000029 0.00000000 VJTU 1 Mu1.0071 In1.007 0.00071211 0.00001475 -0.00000006 0.00000000 VJTU 1 Mu1.0072 In1.007 0.00226462 0.00002330 -0.00000032 0.00000000 VJTU 1 Mu1.0073 In1.007 0.00418679 0.00001685 -0.00000050 0.00000000 VJTU 1 Mu1.0074 In1.007 0.00603083 0.00001404 -0.00000042 0.00000000 VJTU 1 Mu1.0075 In1.007 0.00862124 0.00001301 -0.00000063 0.00000000 VJTU 1 Mu1.0076 In1.007 0.01252030 -0.00001274 0.00000075 0.00000000 VJTU 1 Mu1.0077 In1.007 0.01699884 -0.00000370 0.00000072 0.00000000 VJTU 1 Mu1.0078 In1.007 0.01811789 0.00000652 -0.00000057 0.00000000 VJTU 1 Mu1.0079 In1.007 0.01896233 0.00001651 -0.00000233 0.00000000 VJTU 1 Mu1.0080 In1.007 0.02176820 0.00001576 -0.00000269 0.00000000 VJTU 1 Mu1.0081 In1.007 0.02293057 0.00002722 -0.00000398 0.00000000 VJTU 1 Mu1.0082 In1.007 0.02506216 0.00002594 -0.00000368 0.00000000 VJTU 1 Mu1.0083 In1.007 0.02624552 0.00000193 0.00000019 0.00000000 VJTU 1 Mu1.0084 In1.007 0.02737732 -0.00000330 0.00000090 0.00000000 VJTU 1 Mu1.0085 In1.007 0.02747435 0.00000121 -0.00000051 0.00000000 VJTU 1 Mu1.0086 In1.007 0.02862146 -0.00001492 0.00000283 0.00000000 VJTU 1 Mu1.0087 In1.007 0.02946253 0.00000401 0.00000013 0.00000000 VJTU 1 Mu1.0088 In1.007 0.03404936 -0.00005004 0.00001124 0.00000000 VJTU 1 Mu1.0089 In1.007 0.03672325 0.00000819 -0.00000195 0.00000000 VJTU 1 Mu1.0090 In1.007 0.04019457 0.00001484 -0.00000497 0.00000000 VJTU 1 Mu1.0091 In1.007 0.04205991 0.00000136 0.00000279 0.00000000 VJTU 1 Mu1.0092 In1.007 0.04307573 -0.00002351 0.00000648 0.00000000 VJTU 1 Mu1.0093 In1.007 0.04630845 0.00001534 -0.00000397 0.00000000 VJTU 1 Mu1.0094 In1.007 0.04689444 -0.00000079 0.00000071 0.00000000 VJTU 1 Mu1.0095 In1.007 0.04723607 -0.00003880 0.00001273 0.00000000 VJTU 1 Mu1.0096 In1.007 0.04796312 -0.00001873 0.00000707 0.00000000 VJTU 1 Mu1.0097 In1.007 0.04890687 -0.00000055 -0.00000407 0.00000000 VJTU 1 Mu1.0098 In1.007 0.05410320 -0.00000201 0.00000248 0.00000000 VJTU 1 Mu1.0099 In1.007 0.05498442 -0.00004246 0.00002147 0.00000000 VJTU 1 Mu1.0100 In1.007 0.05679137 0.00001760 -0.00001202 0.00000000 VJTU 1 Mu1.0101 In1.007 0.05737074 0.00001104 -0.00000501 0.00000000 VJTU 1 Mu1.0102 In1.007 0.05873337 -0.00002132 0.00001038 0.00000000 VJTU 1 Mu1.0103 In1.007 0.06216358 0.00003019 -0.00001502 0.00000000 VJTU 1 Mu1.0104 In1.007 0.06381805 -0.00001487 0.00001167 0.00000000 VJTU 1 Mu1.0105 In1.007 0.06489307 0.00000986 -0.00000324 0.00000000 VJTU 1 Mu1.0106 In1.007 0.06879338 -0.00001354 0.00000318 0.00000000 VJTU 1 Mu1.0107 In1.007 0.07688998 -0.00003943 0.00002056 0.00000000 VJTU 1 Mu1.0108 In1.007 0.08059816 -0.00001813 0.00000571 0.00000000 VJTU 1 Mu1.0109 In1.007 0.08296727 -0.00001406 0.00000392 0.00000000 VJTU 1 Mu1.0110 In1.007 0.08741419 -0.00001948 0.00000972 0.00000000 VJTU 1 Mu1.0111 In1.007 0.08886372 0.00001618 -0.00000804 0.00000000 VJTU 1 Mu1.0112 In1.007 0.09375143 0.00000534 -0.00000297 0.00000000 VJTU 1 Mu1.0113 In1.007 0.09630861 0.00007258 -0.00004537 0.00000000 VJTU 1 Mu1.0114 In1.007 0.09634247 -0.00001583 0.00001071 0.00000000 VJTU 1 Mu1.0115 In1.007 0.09683791 -0.00000885 0.00000532 0.00000000 VJTU 1 Mu1.0116 In1.007 0.09784933 0.00004806 -0.00002536 0.00000000 VJTU 1 Mu1.0117 In1.007 0.09835809 -0.00001622 0.00000959 0.00000000 VJTU 1 Mu1.0118 In1.007 0.10003913 -0.00001227 0.00001084 0.00000000 VJTU 1 Mu1.0119 In1.007 0.10614629 0.00010007 -0.00005969 -0.00000001 VJTU 1 Mu1.0120 In1.007 0.11062426 -0.00001981 0.00001462 0.00000000 VJTU 1 Mu1.0121 In1.007 0.11261849 0.00000912 -0.00000627 0.00000000 VJTU 1 Mu1.0122 In1.007 0.11774143 -0.00001016 0.00000313 0.00000000 VJTU 1 Mu1.0123 In1.007 0.12303599 0.00000129 -0.00000011 0.00000000 VJTU 1 Mu1.0124 In1.007 0.12823492 -0.00000180 0.00000137 0.00000000 VJTU 1 Mu1.0125 In1.007 0.13238315 -0.00000895 0.00000847 0.00000000 VJTU 1 Mu1.0126 In1.007 0.13710687 -0.00000835 0.00000595 0.00000000 VJTU 1 Mu1.0127 In1.007 0.13949122 -0.00003270 0.00003004 0.00000000 VJTU 1 Mu1.0128 In1.007 0.14128440 0.00001296 -0.00001009 0.00000000 VJTU 1 Mu1.0129 In1.007 0.14849381 -0.00000934 0.00000411 0.00000000 VJTU 1 Mu1.0130 In1.007 0.15460797 -0.00001467 0.00001210 0.00000000 VJTU 1 Mu1.0131 In1.007 0.16591708 0.00002218 -0.00001164 0.00000000 VJTU 1 Mu1.0132 In1.007 0.17275723 -0.00001576 0.00001026 0.00000000 VJTU 1 Mu1.0133 In1.007 0.17537675 -0.00000604 0.00000420 0.00000000 VJTU 1 Mu1.0134 In1.007 0.17648668 0.00000342 -0.00000078 0.00000000 VJTU 1 Mu1.0135 In1.007 0.17843408 0.00000976 -0.00001077 0.00000000 VJTU 1 Mu1.0136 In1.007 0.18414625 0.00001922 -0.00001514 0.00000000 VJTU 1 Mu1.0137 In1.007 0.18888443 -0.00000874 0.00000574 0.00000000 VJTU 1 Mu1.0138 In1.007 0.19367961 -0.00000479 0.00000382 0.00000000 VJTU 1 Mu1.0139 In1.007 0.19595290 -0.00000481 0.00000170 0.00000000 VJTU 1 Mu1.0140 In1.007 0.19901720 -0.00003023 0.00002701 0.00000000 VJTU 1 Mu1.0141 In1.007 0.20166664 -0.00000841 0.00001048 0.00000000 VJTU 1 Mu1.0142 In1.007 0.20410978 0.00000877 -0.00000654 0.00000000 VJTU 1 Mu1.0143 In1.007 0.20496485 0.00000450 -0.00000477 0.00000000 VJTU 1 Mu1.0144 In1.007 0.20763349 -0.00000641 0.00000359 0.00000000 VJTU 1 Mu1.0145 In1.007 0.21105506 0.00003313 -0.00003896 0.00000000 VJTU 1 Mu1.0146 In1.007 0.21470514 0.00003173 -0.00002688 0.00000000 VJTU 1 Mu1.0147 In1.007 0.21596849 0.00002856 -0.00002746 0.00000000 VJTU 1 Mu1.0148 In1.007 0.21739904 -0.00001742 0.00002451 0.00000000 VJTU 1 Mu1.0149 In1.007 0.21825876 -0.00006896 0.00009144 -0.00000001 VJTU 1 Mu1.0150 In1.007 0.21944536 -0.00010164 0.00012006 -0.00000001 VJTU 1 Mu1.0151 In1.007 0.21963457 -0.00007354 0.00010678 -0.00000001 VJTU 1 Mu1.0152 In1.007 0.22021773 -0.00005396 0.00005751 0.00000000 VJTU 1 Mu1.0153 In1.007 0.22043058 0.00005293 -0.00004822 0.00000000 VJTU 1 Mu1.0154 In1.007 0.22210462 0.00004429 -0.00002647 0.00000000 VJTU 1 Mu1.0155 In1.007 0.22290637 -0.00002493 0.00004129 0.00000000 VJTU 1 Mu1.0156 In1.007 0.22517877 -0.00001706 0.00001746 0.00000000 VJTU 1 Mu1.0157 In1.007 0.22558572 -0.00000226 -0.00000183 0.00000000 VJTU 1 Mu1.0158 In1.007 0.22770714 -0.00000066 -0.00000492 0.00000000 VJTU 1 Mu1.0159 In1.007 0.22979380 -0.00000365 -0.00000832 0.00000000 VJTU 1 Mu1.0160 In1.007 0.23178256 0.00000447 -0.00000831 0.00000000 VJTU 1 Mu1.0161 In1.007 0.23311672 -0.00004727 0.00005907 0.00000000 VJTU 1 Mu1.0162 In1.007 0.23412279 -0.00001178 0.00001906 0.00000000 VJTU 1 Mu1.0163 In1.007 0.23671460 0.00001327 -0.00001169 0.00000000 VJTU 1 Mu1.0164 In1.007 0.23792722 0.00001022 -0.00001174 0.00000000 VJTU 1 Mu1.0165 In1.007 0.23960177 0.00000832 -0.00000788 0.00000000 VJTU 1 Mu1.0166 In1.007 0.24101302 -0.00000309 0.00000614 0.00000000 VJTU 1 Mu1.0167 In1.007 0.24272912 -0.00003703 0.00004678 0.00000000 VJTU 1 Mu1.0168 In1.007 0.24386433 0.00003639 -0.00004848 0.00000000 VJTU 1 Mu1.0169 In1.007 0.24742383 0.00003087 -0.00004881 0.00000000 VJTU 1 Mu1.0170 In1.007 0.25026452 0.00001598 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Mu1.0185 In1.007 0.26829003 -0.00001564 0.00000908 0.00000000 VJTU 1 Mu1.0186 In1.007 0.26981274 0.00000757 -0.00001587 0.00000000 VJTU 1 Mu1.0187 In1.007 0.27097151 -0.00002484 0.00002384 0.00000000 VJTU 1 Mu1.0188 In1.007 0.27147903 0.00001092 0.00000535 0.00000000 VJTU 1 Mu1.0189 In1.007 0.27401050 0.00000863 -0.00000812 0.00000000 VJTU 1 Mu1.0190 In1.007 0.27470091 0.00001519 -0.00002166 0.00000000 VJTU 1 Mu1.0191 In1.007 0.27567169 0.00000201 0.00000710 0.00000000 VJTU 1 Mu1.0192 In1.007 0.27607989 -0.00003936 0.00005487 0.00000000 VJTU 1 Mu1.0193 In1.007 0.27703652 -0.00001404 0.00001756 0.00000000 VJTU 1 Mu1.0194 In1.007 0.27823578 -0.00000034 -0.00000039 0.00000000 VJTU 1 Mu1.0195 In1.007 0.27849683 0.00000929 -0.00001001 0.00000000 VJTU 1 Mu1.0196 In1.007 0.27993286 0.00001574 -0.00001903 0.00000000 VJTU 1 Mu1.0197 In1.007 0.28252927 -0.00002059 0.00003569 0.00000000 VJTU 1 Mu1.0198 In1.007 0.28269998 0.00000497 -0.00000535 0.00000000 VJTU 1 Mu1.0199 In1.007 0.28480382 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0.00013185 0.00000001 VJTIP 2 Mu2.0006 In2.004 In1.010 -0.59371566 0.00000396 -0.00001414 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.010 -0.57890670 -0.00002287 -0.00004566 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.010 -0.52488184 -0.00001309 0.00000199 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.010 -0.35107943 -0.00003061 -0.00003525 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.010 -0.33760396 0.00012249 0.00016033 0.00000002 VJTIP 2 Mu2.0011 In2.004 In1.010 -0.27722165 0.00024203 0.00029134 0.00000007 VJTIP 2 Mu2.0012 In2.004 In1.010 -0.27478441 0.00013077 0.00014102 0.00000002 VJTIP 2 Mu2.0013 In2.004 In1.010 -0.27057204 -0.00009024 -0.00009797 0.00000001 VJTIP 2 Mu2.0014 In2.004 In1.010 -0.26223713 0.00042771 0.00055785 0.00000024 VJTIP 2 Mu2.0015 In2.004 In1.010 -0.24720765 -0.00010951 -0.00014360 0.00000002 VJTIP 2 Mu2.0016 In2.004 In1.010 -0.22442143 0.00005557 0.00002372 0.00000000 VJTIP 2 Mu2.0017 In2.004 In1.010 -0.22340922 -0.00023356 -0.00032734 0.00000008 VJTIP 2 Mu2.0018 In2.004 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VJTIP 2 Mu2.0007 In2.004 In1.011 -0.59240469 -0.00000806 -0.00000945 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.011 -0.53837983 -0.00002816 -0.00004139 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.011 -0.36457742 0.00001967 0.00001679 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.011 -0.35110195 0.00005763 0.00007788 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.011 -0.29071965 0.00016974 0.00020962 0.00000004 VJTIP 2 Mu2.0012 In2.004 In1.011 -0.28828240 0.00005112 0.00007365 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.011 -0.28407004 -0.00009325 -0.00010752 0.00000001 VJTIP 2 Mu2.0014 In2.004 In1.011 -0.27573512 0.00014700 0.00019790 0.00000003 VJTIP 2 Mu2.0015 In2.004 In1.011 -0.26070564 0.00001309 0.00000762 0.00000000 VJTIP 2 Mu2.0016 In2.004 In1.011 -0.23791942 0.00000328 0.00001764 0.00000000 VJTIP 2 Mu2.0017 In2.004 In1.011 -0.23690721 -0.00015771 -0.00017244 0.00000003 VJTIP 2 Mu2.0018 In2.004 In1.011 -0.22856709 0.00046676 0.00054616 0.00000025 VJTIP 2 Mu2.0019 In2.004 In1.011 -0.21711272 -0.00010102 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VJTIP 2 Mu2.0021 In2.004 In1.012 -0.25969595 0.00003422 0.00002021 0.00000000 VJTIP 2 Mu2.0022 In2.004 In1.012 -0.23260632 0.00014332 0.00019076 0.00000003 VJTIP 2 Mu2.0023 In2.004 In1.012 -0.22926940 -0.00009089 -0.00026306 0.00000002 VJTIP 2 Mu2.0024 In2.004 In1.012 -0.21909543 -0.00000547 0.00000856 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.013 -0.76535823 -0.00000182 -0.00000761 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.013 -0.75888271 -0.00001248 -0.00001548 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.013 -0.74732746 0.00000311 0.00000550 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.013 -0.72692669 -0.00002071 -0.00002052 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.013 -0.69296828 -0.00003500 -0.00004301 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.013 -0.69177820 0.00002968 0.00002794 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.013 -0.67696924 0.00001377 0.00000900 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.013 -0.62294438 -0.00001010 0.00001815 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.013 -0.44914197 0.00000516 0.00000675 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.013 -0.43566650 0.00007780 0.00010027 0.00000001 VJTIP 2 Mu2.0011 In2.004 In1.013 -0.37528419 0.00011830 0.00015732 0.00000002 VJTIP 2 Mu2.0012 In2.004 In1.013 -0.37284695 0.00001029 0.00001414 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.013 -0.36863458 -0.00005105 -0.00006155 0.00000000 VJTIP 2 Mu2.0014 In2.004 In1.013 -0.36029967 0.00020853 0.00028745 0.00000006 VJTIP 2 Mu2.0015 In2.004 In1.013 -0.34527019 0.00001679 0.00002821 0.00000000 VJTIP 2 Mu2.0016 In2.004 In1.013 -0.32248397 0.00009505 0.00011164 0.00000001 VJTIP 2 Mu2.0017 In2.004 In1.013 -0.32147176 -0.00022109 -0.00030239 0.00000007 VJTIP 2 Mu2.0018 In2.004 In1.013 -0.31313164 0.00055720 0.00072802 0.00000041 VJTIP 2 Mu2.0019 In2.004 In1.013 -0.30167727 -0.00010457 -0.00016094 0.00000002 VJTIP 2 Mu2.0020 In2.004 In1.013 -0.29931355 -0.00011758 -0.00016921 0.00000002 VJTIP 2 Mu2.0021 In2.004 In1.013 -0.27972844 0.00002310 0.00001881 0.00000000 VJTIP 2 Mu2.0022 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0.00152717 0.00000180 VJTIP 2 Mu2.0021 In2.006 In1.013 -0.40615745 -0.00024584 -0.00028940 0.00000007 VJTIP 2 Mu2.0022 In2.006 In1.013 -0.37906782 -0.00095482 -0.00117915 0.00000113 VJTIP 2 Mu2.0023 In2.006 In1.013 -0.37573090 -0.00110852 -0.00137280 0.00000152 VJTIP 2 Mu2.0024 In2.006 In1.013 -0.36555694 0.00008163 0.00011164 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.91684908 0.00000155 0.00002591 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.91037356 -0.00001508 -0.00004188 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.89881831 0.00001189 0.00000709 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.87841753 0.00002670 0.00007957 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.84445913 -0.00003893 -0.00008787 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.84326905 0.00004664 0.00004774 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.82846008 0.00002237 0.00003964 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.77443522 0.00009658 0.00006833 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.014 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0.00000032 VJTIP 2 Mu2.0012 In2.006 In1.016 -0.57048590 0.00019140 0.00017912 0.00000003 VJTIP 2 Mu2.0013 In2.006 In1.016 -0.56627353 -0.00015461 -0.00022221 0.00000003 VJTIP 2 Mu2.0014 In2.006 In1.016 -0.55793862 0.00016978 0.00025401 0.00000004 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.54290914 -0.00000627 0.00001465 0.00000000 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.52012292 0.00012805 0.00022751 0.00000003 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.51911071 -0.00044282 -0.00053732 0.00000024 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.51077059 0.00065757 0.00096053 0.00000063 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.49931622 0.00080838 0.00111596 0.00000090 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.49695250 0.00141589 0.00186542 0.00000264 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.47736739 -0.00037283 -0.00043965 0.00000016 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.45027777 -0.00111638 -0.00118858 0.00000133 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.44694084 -0.00137184 -0.00162674 0.00000223 VJTIP 2 Mu2.0024 In2.006 In1.016 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0.00004350 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.013 -0.81672781 0.00003296 0.00003577 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.013 -0.76270295 0.00003635 0.00003797 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.013 -0.58890054 0.00010675 0.00012541 0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.013 -0.57542508 0.00004436 0.00005656 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.013 -0.51504277 0.00020729 0.00029478 0.00000006 VJTIP 2 Mu2.0012 In2.007 In1.013 -0.51260552 0.00003878 -0.00000749 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.013 -0.50839316 -0.00021407 -0.00032432 0.00000007 VJTIP 2 Mu2.0014 In2.007 In1.013 -0.50005825 -0.00005251 -0.00006167 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.013 -0.48502876 0.00013764 0.00021940 0.00000003 VJTIP 2 Mu2.0016 In2.007 In1.013 -0.46224254 -0.00024554 -0.00033534 0.00000008 VJTIP 2 Mu2.0017 In2.007 In1.013 -0.46123033 -0.00047909 -0.00066331 0.00000032 VJTIP 2 Mu2.0018 In2.007 In1.013 -0.45289021 0.00040390 0.00058321 0.00000024 VJTIP 2 Mu2.0019 In2.007 In1.013 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0.00004482 -0.00001320 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 -0.56953590 0.00003590 0.00011109 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 -0.54674968 0.00002337 0.00020149 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.015 -0.54573747 -0.00014764 -0.00022506 0.00000003 VJTIP 2 Mu2.0018 In2.008 In1.015 -0.53739735 0.00043131 0.00054550 0.00000024 VJTIP 2 Mu2.0019 In2.008 In1.015 -0.52594298 0.00015583 0.00023885 0.00000004 VJTIP 2 Mu2.0020 In2.008 In1.015 -0.52357926 0.00001615 0.00004334 0.00000000 VJTIP 2 Mu2.0021 In2.008 In1.015 -0.50399415 -0.00000423 0.00001035 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.015 -0.47690452 0.00007395 0.00010884 0.00000001 VJTIP 2 Mu2.0023 In2.008 In1.015 -0.47356760 -0.00031533 -0.00059328 0.00000019 VJTIP 2 Mu2.0024 In2.008 In1.015 -0.46339364 -0.00000528 -0.00000166 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.016 -1.01686255 -0.00001374 -0.00001381 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.016 -1.01038703 -0.00005889 -0.00007944 0.00000000 VJTIP 2 Mu2.0003 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Mu2.0005 In2.009 In1.016 -0.96086933 0.00003032 0.00003292 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.95967925 0.00004960 0.00004958 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.94487029 -0.00002478 -0.00003279 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.89084543 0.00000339 0.00000281 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.71704302 0.00003075 0.00002554 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.70356755 -0.00002760 -0.00004419 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.64318525 0.00080294 0.00110188 0.00000088 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.64074800 0.00009059 0.00014407 0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.016 -0.63653564 0.00095648 0.00129229 0.00000124 VJTIP 2 Mu2.0014 In2.009 In1.016 -0.62820072 -0.00033655 -0.00046222 0.00000016 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.61317124 0.00030749 0.00040623 0.00000012 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.59038502 0.00113294 0.00142121 0.00000161 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.58937281 -0.00071395 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0.00000005 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59289102 0.00020214 0.00026388 0.00000005 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59052730 0.00010885 0.00014148 0.00000002 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.57094219 -0.00005392 -0.00009344 0.00000001 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.54385256 -0.00009386 -0.00015422 0.00000001 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.54051564 -0.00011085 -0.00018253 0.00000002 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.53034168 0.00011941 0.00018301 0.00000002 VJTIM 1 Mu1.0007 In1.004 In1.003 4.21341275 0.11213082 -0.02673103 -0.00299737 VJTIM 1 Mu1.0001 In1.009 In1.007 0.09256808 -0.00000301 0.00000172 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 0.12394851 -0.00000400 0.00000481 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.16205739 -0.00006767 0.00005615 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.17487258 -0.00001945 0.00001259 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.18195827 -0.00002223 0.00002016 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.18477209 0.00002199 -0.00002342 0.00000000 VJTIM 1 Mu1.0007 In1.009 In1.007 0.19408025 -0.00009641 0.00010065 -0.00000001 VJTIM 1 Mu1.0001 In1.009 In1.008 0.07468509 0.00010727 -0.00004328 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 0.10606552 0.00014410 -0.00007840 -0.00000001 VJTIM 1 Mu1.0003 In1.009 In1.008 0.14417440 0.00049268 -0.00042055 -0.00000021 VJTIM 1 Mu1.0004 In1.009 In1.008 0.15698959 0.00015646 -0.00014120 -0.00000002 VJTIM 1 Mu1.0005 In1.009 In1.008 0.16407528 0.00015477 -0.00015613 -0.00000002 VJTIM 1 Mu1.0006 In1.009 In1.008 0.16688910 -0.00018865 0.00018555 -0.00000004 VJTIM 1 Mu1.0007 In1.009 In1.008 0.17619726 0.00072099 -0.00072255 -0.00000052 VJTIM 1 Mu1.0001 In1.010 In1.007 0.02852771 -0.00012075 0.00001981 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 0.05990815 -0.00016682 0.00005709 -0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.007 0.09801702 -0.00027964 0.00015229 -0.00000004 VJTIM 1 Mu1.0004 In1.010 In1.007 0.11083222 -0.00008080 0.00004715 0.00000000 VJTIM 1 Mu1.0005 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0.00000386 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.46959441 0.00056633 0.00059663 0.00000034 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.46250873 0.00034222 0.00042961 0.00000015 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.45969490 -0.00042516 -0.00058236 0.00000025 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.45038674 0.00276432 0.00300896 0.00000832 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.22274926 -0.00000273 -0.00001914 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 -0.21133422 0.00000002 0.00000224 0.00000000 VJTIM 1 Mu1.0010 In1.010 In1.009 -0.21079364 0.00000991 0.00001304 0.00000000 VJTIM 1 Mu1.0011 In1.010 In1.009 -0.20685444 0.00003518 -0.00000324 0.00000000 VJTIM 1 Mu1.0012 In1.010 In1.009 -0.16417738 -0.00016159 -0.00013544 0.00000002 VJTIM 1 Mu1.0013 In1.010 In1.009 -0.16244459 -0.00009161 -0.00007084 0.00000001 VJTIM 1 Mu1.0014 In1.010 In1.009 -0.16196632 0.00004305 0.00004090 0.00000000 VJTIM 1 Mu1.0015 In1.010 In1.009 -0.15837356 0.00001148 0.00001780 0.00000000 VJTIM 1 Mu1.0016 In1.010 In1.009 -0.14220508 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0.00000015 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.46388473 0.00041490 0.00043539 0.00000018 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.23624725 -0.00000915 -0.00000751 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.22483221 -0.00001918 0.00001599 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.22429164 0.00001141 -0.00001678 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.22035243 0.00001589 0.00001613 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.009 -0.17767538 -0.00003140 -0.00002372 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.009 -0.17594258 0.00002380 -0.00001433 0.00000000 VJTIM 1 Mu1.0014 In1.011 In1.009 -0.17546432 0.00005125 0.00000334 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.009 -0.17187155 -0.00001729 -0.00001137 0.00000000 VJTIM 1 Mu1.0016 In1.011 In1.009 -0.15570307 0.00016119 0.00014160 0.00000002 VJTIM 1 Mu1.0017 In1.011 In1.009 -0.15372063 -0.00020628 -0.00017781 0.00000004 VJTIM 1 Mu1.0018 In1.011 In1.009 -0.10649713 -0.00058020 -0.00035413 0.00000021 VJTIM 1 Mu1.0019 In1.011 In1.009 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In1.008 0.01491918 -0.00006019 0.00000769 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.008 0.02200487 0.00002680 -0.00000082 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.02481869 0.00057706 -0.00008396 -0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.008 0.03412685 -0.00013735 0.00005101 -0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.008 0.26176433 0.00000448 0.00000622 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.27317938 -0.00000460 -0.00000061 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.27371995 -0.00000379 0.00000880 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.008 0.27765915 0.00001956 -0.00000670 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.62992896 0.00028069 0.00026762 0.00000008 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.59854852 0.00035919 0.00034946 0.00000013 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.56043964 -0.00193784 -0.00186210 0.00000361 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.54762445 -0.00061660 -0.00058050 0.00000036 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.54053877 0.00012732 0.00018169 0.00000002 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.53772495 -0.00007115 -0.00007988 0.00000001 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.52841678 -0.00284692 -0.00278116 0.00000792 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.30077931 0.00001937 0.00000774 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.28936426 0.00001790 0.00002496 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.28882369 0.00002645 0.00002542 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.28488448 0.00002143 -0.00000259 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.24220743 -0.00006415 -0.00007094 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.24047464 -0.00007692 -0.00010656 0.00000001 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.23999637 0.00004165 0.00005837 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.23640361 0.00000289 0.00000410 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.22023513 0.00017363 0.00017808 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.21825268 0.00011041 0.00010371 0.00000001 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.17102918 -0.00006056 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0.00006269 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.011 -0.31394196 0.00000704 0.00000581 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.29777348 -0.00004764 -0.00005090 0.00000000 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.29579104 -0.00008532 -0.00009009 0.00000001 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.24856754 0.00001575 0.00002571 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.24751932 -0.00013815 -0.00014743 0.00000002 VJTIM 1 Mu1.0020 In1.012 In1.011 0.00150487 0.00014114 -0.00000115 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.011 0.00249779 -0.00013228 0.00000179 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.06953483 0.00001315 0.00000552 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.03815439 0.00003050 0.00000646 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.00004552 0.00002817 0.00000001 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.007 0.01276968 -0.00001286 0.00000062 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.007 0.01985536 0.00029081 -0.00003327 -0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.007 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0.00008972 0.00008069 0.00000001 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.32406923 -0.00013805 -0.00015047 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.010 -0.32047647 -0.00001348 -0.00000725 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.30430799 0.00019266 0.00026384 0.00000005 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.30232555 0.00014750 0.00023639 0.00000003 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.25510205 -0.00098594 -0.00106746 0.00000105 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.25405383 0.00048169 0.00055193 0.00000027 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.00502963 -0.00030094 -0.00000959 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.00403671 -0.00050265 -0.00001119 0.00000001 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.72749981 -0.00007976 -0.00006531 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.69611938 -0.00012177 -0.00010248 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.65801050 -0.00026027 -0.00027247 0.00000007 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.64519531 -0.00005601 -0.00005356 0.00000000 VJTIM 1 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0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.09459667 -0.00003636 -0.00001118 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.06321623 -0.00004708 -0.00001051 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.02510735 0.00066123 0.00009446 0.00000006 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.01229216 0.00019735 0.00001369 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.00520648 0.00019196 0.00000661 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.00239266 -0.00025021 -0.00000399 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00691551 0.00100747 -0.00004010 -0.00000004 VJTIM 1 Mu1.0008 In1.014 In1.007 0.23455298 -0.00013352 0.00011341 -0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.007 0.24596803 0.00008837 -0.00006040 -0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.007 0.24650860 0.00008736 -0.00006251 -0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.007 0.25044781 -0.00019573 0.00017016 -0.00000003 VJTIM 1 Mu1.0012 In1.014 In1.007 0.29312486 0.00057433 -0.00062065 -0.00000036 VJTIM 1 Mu1.0013 In1.014 In1.007 0.29485765 0.00002497 -0.00003632 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.007 0.29533592 -0.00002350 0.00003930 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.007 0.29892868 -0.00012172 0.00013634 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.11247966 -0.00001151 0.00001147 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.08109922 0.00001858 0.00002580 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.04299034 -0.00029452 -0.00008890 0.00000003 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.03017515 -0.00014194 -0.00002884 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.02308947 -0.00002733 -0.00000477 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.02027565 0.00101810 0.00012177 0.00000012 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.01096748 -0.00049703 -0.00003705 0.00000002 VJTIM 1 Mu1.0008 In1.014 In1.008 0.21666999 0.00007746 -0.00009880 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.008 0.22808504 -0.00003375 0.00001662 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.22862561 -0.00009341 0.00009099 -0.00000001 VJTIM 1 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0.00090076 0.00000075 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57351112 -0.00391894 -0.00399786 0.00001567 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.34587364 0.00007073 0.00006127 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.33445859 0.00008800 0.00006253 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.33391802 0.00010043 0.00007916 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.32997882 0.00002558 0.00002025 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.28730176 -0.00032465 -0.00048156 0.00000016 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.28556897 -0.00013659 -0.00013373 0.00000002 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.28509070 0.00004088 0.00005028 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.28149794 0.00002548 0.00006263 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.26532946 0.00030827 0.00035374 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.26334702 0.00032788 0.00038994 0.00000013 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.21612352 -0.00105692 -0.00109199 0.00000115 VJTIM 1 Mu1.0019 In1.014 In1.009 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Mu1.0011 In1.014 In1.010 -0.39401919 -0.00007252 -0.00016022 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.35134213 -0.00016132 -0.00005729 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.34960934 0.00011000 0.00003679 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.34913107 0.00001460 -0.00003709 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.34553831 -0.00003564 -0.00006275 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.32936983 0.00027074 0.00033569 0.00000009 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.32738739 -0.00023664 -0.00034213 0.00000008 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.28016389 -0.00108165 -0.00122222 0.00000132 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.27911567 -0.00161723 -0.00149900 0.00000242 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.03009147 -0.00172228 -0.00028405 0.00000049 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.02909855 -0.00046678 -0.00007087 0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.75256165 0.00025656 0.00023820 0.00000006 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.72118122 0.00033797 0.00032024 0.00000011 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.68307234 -0.00113721 -0.00115118 0.00000131 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.67025714 -0.00035286 -0.00034811 0.00000012 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.66317146 -0.00023753 -0.00028450 0.00000007 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.66035764 -0.00014009 -0.00007068 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.65104948 -0.00172324 -0.00176352 0.00000304 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.42341200 0.00010360 0.00010809 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.41199695 0.00000478 0.00001684 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.41145638 0.00003365 0.00005127 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.40751718 0.00014257 0.00014803 0.00000002 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.36484012 -0.00024615 -0.00033635 0.00000008 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.36310733 -0.00007642 -0.00010072 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.36262906 0.00005371 0.00007189 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.35903630 0.00004415 0.00005826 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.34286782 0.00014210 0.00016021 0.00000002 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.34088538 0.00014374 0.00016027 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.29366188 -0.00037702 -0.00043246 0.00000016 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29261366 0.00041543 0.00050212 0.00000021 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.04358946 0.00019668 0.00004767 0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.04259654 -0.00005386 -0.00001341 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.81709370 -0.00005680 -0.00005017 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.78571327 -0.00006655 -0.00006069 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.74760439 -0.00046426 -0.00049070 0.00000023 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.73478920 -0.00020668 -0.00019733 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.72770351 0.00001868 0.00002233 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.72488969 0.00180383 0.00159540 0.00000288 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.71558153 -0.00062743 -0.00069081 0.00000043 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.48794405 -0.00015910 -0.00014594 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47652901 -0.00003314 -0.00005129 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47598843 0.00000617 0.00002649 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.47204923 -0.00015085 -0.00015798 0.00000002 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.42937217 -0.00008686 -0.00008007 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42763938 0.00003371 0.00000805 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42716111 -0.00003725 -0.00007382 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.42356835 0.00000798 0.00000884 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40739987 0.00012817 0.00014664 0.00000002 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40541743 -0.00034708 -0.00049003 0.00000017 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35819393 -0.00007912 -0.00010623 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35714571 -0.00017677 -0.00045136 0.00000008 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.10812152 -0.00055714 -0.00033596 0.00000019 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.10712859 0.00014194 0.00007285 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.83712620 0.00057046 0.00045427 0.00000026 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.80574577 0.00077583 0.00062722 0.00000049 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.76763689 -0.00082135 -0.00072431 0.00000059 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.75482169 -0.00032604 -0.00027041 0.00000009 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.74773601 -0.00015862 -0.00007662 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.74492219 0.00050261 0.00036754 0.00000018 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.73561403 -0.00122460 -0.00107805 0.00000132 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.50797655 0.00006182 0.00012318 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.49656150 0.00010149 0.00008493 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49602093 0.00008514 0.00006667 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.49208173 0.00006803 0.00014996 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.44940467 0.00000984 -0.00005698 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.44767188 -0.00007256 -0.00006436 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44719361 0.00013993 0.00015036 0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.44360085 0.00000857 0.00001163 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42743237 -0.00020622 -0.00023322 0.00000005 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42544993 -0.00012985 -0.00011714 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.37822643 0.00046032 0.00056754 0.00000026 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37717821 -0.00017567 -0.00019888 0.00000003 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.12815401 0.00015139 0.00009489 0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.12716109 0.00024760 0.00015818 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.11350617 -0.00023072 -0.00013241 0.00000003 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.08212573 -0.00028870 -0.00012803 0.00000004 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.04401685 -0.00022796 -0.00005358 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.03120166 -0.00006324 -0.00000918 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.02411598 -0.00036676 -0.00004756 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.02130215 0.00027259 0.00002938 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.01199399 -0.00033219 -0.00002147 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.007 0.21564349 0.00014042 -0.00013295 -0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.007 0.22705853 -0.00006550 0.00005861 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.22759911 -0.00006082 0.00005443 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.23153831 0.00021171 -0.00020954 -0.00000004 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27421537 -0.00029351 0.00030594 -0.00000009 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27594816 0.00033036 -0.00033090 -0.00000011 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27642643 -0.00022613 0.00022342 -0.00000005 VJTIM 1 Mu1.0015 In1.015 In1.007 0.28001919 0.00009156 -0.00009924 -0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29618767 -0.00019656 0.00019761 -0.00000004 VJTIM 1 Mu1.0017 In1.015 In1.007 0.29817011 -0.00011123 0.00011099 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.13138916 -0.00000594 0.00003628 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.10000872 0.00000292 0.00004523 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.06189984 0.00014136 0.00006354 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.04908465 -0.00000899 -0.00000536 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.04199897 -0.00039951 -0.00009541 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.03918514 0.00128355 0.00032220 0.00000041 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.02987698 0.00023142 0.00004746 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.008 0.19776050 -0.00002985 0.00007569 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.20917554 -0.00004000 0.00003086 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.20971612 0.00001529 -0.00001087 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.21365532 0.00000966 0.00005433 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25633238 0.00001180 -0.00008704 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.008 0.25806517 -0.00003975 0.00003763 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.008 0.25854344 -0.00027188 0.00026425 -0.00000007 VJTIM 1 Mu1.0015 In1.015 In1.008 0.26213620 0.00001527 0.00001242 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.008 0.27830468 -0.00019920 0.00021102 -0.00000004 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28028712 -0.00010944 0.00015392 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.69393279 0.00125990 0.00113819 0.00000143 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.66255236 0.00169282 0.00157669 0.00000267 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.62444348 0.00100242 0.00095055 0.00000095 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.61162828 0.00025889 0.00026329 0.00000007 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.60454260 0.00112550 0.00112463 0.00000127 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.60172878 -0.00095398 -0.00099133 0.00000095 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.59242062 0.00144674 0.00140371 0.00000203 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.36478314 -0.00003731 -0.00008590 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.35336809 0.00006314 0.00006422 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.35282752 0.00006608 0.00007418 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.34888831 -0.00000525 -0.00011111 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.30621126 0.00023779 0.00029853 0.00000007 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.30447847 -0.00044174 -0.00050775 0.00000022 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.30400020 0.00030870 0.00034159 0.00000011 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.30040744 -0.00007137 -0.00008932 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.28423896 0.00044818 0.00047465 0.00000021 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28225652 0.00031993 0.00033605 0.00000011 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.23503302 0.00018227 0.00017843 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23398480 -0.00040313 -0.00040335 0.00000016 VJTIM 1 Mu1.0020 In1.015 In1.009 0.01503940 0.00001587 0.00000153 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.01603232 -0.00043542 0.00003947 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.75797316 0.00007378 -0.00004458 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.72659272 0.00007573 -0.00010834 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.68848384 -0.00064088 -0.00067841 0.00000043 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.67566865 0.00001663 0.00000533 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.66858297 0.00106827 0.00102846 0.00000110 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.66576914 -0.00501378 -0.00497483 0.00002494 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.65646098 -0.00103270 -0.00116520 0.00000120 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.42882350 0.00044937 0.00047726 0.00000021 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41740846 0.00002915 0.00002962 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.41686789 0.00006019 -0.00000635 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.41292868 0.00034426 0.00046675 0.00000016 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.37025163 0.00010037 0.00002394 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36851883 0.00004251 0.00014133 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.36804057 0.00037807 0.00044427 0.00000017 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.36444781 -0.00007847 -0.00008809 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34827932 0.00039225 0.00043050 0.00000017 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.34629688 -0.00001751 -0.00025527 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29907338 0.00016030 0.00017503 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29802516 0.00037097 0.00015033 0.00000006 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.04900097 0.00316590 0.00085455 0.00000271 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.04800805 -0.00033846 -0.00008773 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.77147115 0.00098115 0.00085828 0.00000084 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.74009071 0.00130613 0.00117273 0.00000153 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.70198183 0.00034880 0.00032637 0.00000011 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.68916664 0.00004669 0.00005236 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.68208096 -0.00011161 -0.00009579 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.67926714 -0.00028887 -0.00029705 0.00000009 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.66995897 0.00047480 0.00044826 0.00000021 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.44232149 0.00003334 0.00000254 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43090645 0.00020388 0.00023696 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.43036588 0.00021834 0.00023524 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.42642667 -0.00000978 -0.00006651 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38374962 0.00019742 0.00025761 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38201683 -0.00036223 -0.00040393 0.00000015 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.38153856 0.00028848 0.00032388 0.00000009 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.37794580 -0.00007500 -0.00008871 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36177732 0.00002361 0.00001946 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.35979487 -0.00004931 -0.00007871 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31257137 -0.00013298 -0.00015366 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31152316 0.00002296 0.00000095 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.06249896 0.00043804 0.00014949 0.00000007 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.06150604 -0.00055300 -0.00018206 0.00000010 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.83600320 0.00006018 0.00000308 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.80462277 0.00013628 0.00005059 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.76651389 0.00027240 0.00027785 0.00000008 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.75369869 -0.00015755 -0.00015051 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.74661301 -0.00014437 -0.00010152 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.74379919 0.00611446 0.00553229 0.00003383 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.73449103 0.00052262 0.00055011 0.00000029 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.50685355 0.00017351 0.00015633 0.00000003 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49543850 0.00010839 0.00009688 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.49489793 -0.00006313 -0.00007625 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.49095872 0.00016583 0.00016673 0.00000003 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.44828167 0.00004657 0.00003629 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44654888 -0.00003286 0.00000922 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44607061 0.00006112 0.00009132 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.44247785 -0.00002370 -0.00002498 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42630937 0.00006017 0.00009567 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.42432693 -0.00002225 0.00031822 -0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.37710343 -0.00000803 -0.00000474 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37605521 -0.00015392 0.00005803 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0.00015625 0.00007573 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46831417 0.00007180 0.00013937 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46658137 -0.00016115 -0.00016777 0.00000003 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46610311 0.00013730 0.00016501 0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.46251035 -0.00003507 -0.00004288 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44634186 -0.00045959 -0.00051166 0.00000024 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44435942 -0.00032421 -0.00035423 0.00000011 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39713592 -0.00041339 -0.00047356 0.00000020 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39608770 0.00029316 0.00031310 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.14706351 0.00049513 0.00038402 0.00000019 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.14607059 -0.00047611 -0.00033102 0.00000016 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.88109754 -0.00004595 -0.00014284 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.84971710 -0.00000737 -0.00017432 0.00000000 VJTIM 1 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1 Mu1.0003 In1.016 In1.008 -0.08913845 0.00082975 0.00042621 0.00000035 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.07632325 0.00025219 0.00011177 0.00000003 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.06923757 0.00017387 0.00005842 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.06642375 -0.00031842 -0.00011425 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.05711559 0.00123074 0.00041699 0.00000051 VJTIM 1 Mu1.0008 In1.016 In1.008 0.17052189 -0.00006442 0.00006144 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.18193694 0.00008068 -0.00006197 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.18247751 0.00009502 -0.00008344 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.008 0.18641671 -0.00009446 0.00008911 -0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.008 0.22909377 0.00019643 -0.00022828 -0.00000004 VJTIM 1 Mu1.0013 In1.016 In1.008 0.23082656 -0.00014568 0.00013514 -0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.008 0.23130483 0.00013060 -0.00011862 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.008 0.23489759 -0.00004740 0.00006212 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.008 0.25106607 -0.00022368 0.00020985 -0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.008 0.25304851 -0.00020934 0.00021147 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.72117140 -0.00013578 -0.00010165 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.68979096 -0.00019144 -0.00014982 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.65168208 0.00054757 0.00051113 0.00000028 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.63886689 0.00020976 0.00021878 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.63178121 -0.00060711 -0.00060514 0.00000037 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.62896738 -0.00063413 -0.00062740 0.00000040 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.61965922 0.00096251 0.00092267 0.00000089 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.39202174 -0.00002299 -0.00002207 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.38060670 -0.00001087 0.00003237 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.38006613 -0.00005397 -0.00008138 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.37612692 0.00002615 0.00004007 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.33344987 0.00000550 0.00005199 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.33171707 0.00004094 0.00001806 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.33123881 -0.00005812 -0.00009561 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.32764605 -0.00001171 -0.00002508 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.31147756 0.00024412 0.00028623 0.00000007 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.30949512 -0.00062120 -0.00067783 0.00000042 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.26227162 -0.00106918 -0.00122260 0.00000131 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26122340 -0.00144630 -0.00163280 0.00000236 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.01219921 -0.00058674 -0.00003613 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.01120629 -0.00019371 -0.00001420 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.78521176 -0.00087388 -0.00078067 0.00000068 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.75383133 -0.00121114 -0.00110062 0.00000133 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.71572245 -0.00390035 -0.00371170 0.00001448 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.70290726 -0.00119978 -0.00112525 0.00000135 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.69582157 -0.00078719 -0.00071663 0.00000056 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.69300775 0.00188068 0.00173787 0.00000327 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.68369959 -0.00577083 -0.00560972 0.00003237 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.45606211 -0.00006384 -0.00002652 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.44464706 0.00003331 0.00000288 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.44410649 -0.00000985 -0.00004650 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.44016729 -0.00017944 -0.00011185 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.39749023 0.00004063 0.00011426 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.39575744 0.00008642 0.00015307 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.39527917 -0.00015746 -0.00018283 0.00000003 VJTIM 1 Mu1.0015 In1.016 In1.010 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VJTIM 1 Mu1.0007 In1.016 In1.011 -0.69719758 -0.00007663 -0.00007782 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.46956010 -0.00003770 -0.00003815 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.45814506 -0.00003372 -0.00001154 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.45760448 -0.00005113 -0.00007355 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.45366528 -0.00003221 -0.00002654 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.41098822 0.00003919 0.00008402 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.40925543 0.00002920 0.00006005 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.40877716 -0.00006973 -0.00005825 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.40518440 -0.00002159 -0.00003286 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.38901592 0.00015738 0.00018119 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.38703348 -0.00017569 -0.00020398 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.33980998 -0.00037498 -0.00044755 0.00000017 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.33876176 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1 Mu1.0007 In1.016 In1.014 -0.80682397 0.00310144 0.00274366 0.00000851 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.57918649 -0.00034938 -0.00034192 0.00000012 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.56777144 -0.00005226 -0.00005902 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.56723087 -0.00004937 -0.00004213 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.56329167 -0.00046532 -0.00047551 0.00000022 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.52061461 0.00005821 0.00026800 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.51888182 0.00018925 0.00021980 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.51840355 -0.00015986 -0.00016884 0.00000003 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.51481079 -0.00004082 -0.00008675 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.49864231 -0.00002926 -0.00000652 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.49665987 -0.00019351 -0.00015372 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.44943637 0.00000526 0.00001817 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.44838815 -0.00009361 0.00000158 0.00000000 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.19936395 -0.00048126 -0.00043332 0.00000021 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.19837103 -0.00000298 0.00002191 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.92724564 -0.00216614 -0.00168351 0.00000365 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.89586520 -0.00291578 -0.00233980 0.00000682 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.85775633 -0.00076823 -0.00067913 0.00000052 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.84494113 -0.00007308 -0.00009447 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.83785545 0.00084327 0.00066797 0.00000056 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.83504163 0.00007684 0.00009514 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.82573346 -0.00102235 -0.00093075 0.00000095 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.59809599 0.00018032 0.00025435 0.00000005 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.58668094 -0.00035780 -0.00034377 0.00000012 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.58614037 -0.00050621 -0.00047460 0.00000024 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.58220116 0.00020721 0.00038806 0.00000008 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.53952411 -0.00008508 -0.00024360 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.53779132 0.00046258 0.00060593 0.00000028 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.53731305 -0.00031117 -0.00035229 0.00000011 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.53372029 0.00007116 0.00008995 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.51755181 0.00028981 0.00031790 0.00000009 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.51556936 0.00036770 0.00042214 0.00000016 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.46834587 0.00038863 0.00044704 0.00000017 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.46729765 -0.00018537 -0.00026126 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.21827345 0.00077701 0.00067610 0.00000053 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.21728053 0.00064514 0.00059079 0.00000038 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.16405747 -0.00011763 -0.00008922 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.13267703 -0.00015276 -0.00010097 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.09456815 0.00003049 0.00001846 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.08175296 0.00000963 0.00000595 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.07466728 -0.00009427 -0.00003510 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.07185345 0.00010151 0.00003235 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.06254529 0.00003602 0.00001499 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.16509219 0.00000338 -0.00000343 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.17650723 -0.00005261 0.00004052 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.17704780 -0.00003355 0.00002263 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.18098701 0.00000626 -0.00000792 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.22366406 0.00014329 -0.00015309 -0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.007 0.22539686 0.00013689 -0.00011955 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.007 0.22587512 -0.00007092 0.00007280 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.007 0.22946788 -0.00001811 0.00003245 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24563637 -0.00015426 0.00014123 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24761881 -0.00007071 0.00006228 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.29484231 0.00013199 -0.00015059 -0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29589053 0.00014617 -0.00016004 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.18194046 -0.00001783 0.00001836 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.15056002 -0.00001388 0.00002678 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.11245114 0.00002657 0.00000771 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.09963595 -0.00003077 -0.00002381 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.09255027 -0.00014880 -0.00007702 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.08973644 0.00083789 0.00045272 0.00000038 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.08042828 0.00006188 0.00001658 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.14720920 -0.00003629 0.00002103 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.15862424 0.00000321 -0.00000824 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.15916481 -0.00001763 0.00001297 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.16310402 -0.00004726 0.00003428 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.20578107 0.00010326 -0.00000696 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.20751387 0.00003959 -0.00001402 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.008 0.20799213 -0.00006694 0.00005408 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.21158489 0.00001028 -0.00003968 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.008 0.22775338 -0.00014487 0.00013251 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22973582 -0.00004104 0.00004026 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.008 0.27695932 0.00011714 -0.00012706 -0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.008 0.27800754 -0.00015730 0.00013184 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.74448409 0.00072593 0.00063688 0.00000046 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.71310366 0.00097347 0.00086991 0.00000085 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.67499478 -0.00018197 -0.00020927 0.00000004 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.66217959 -0.00009010 -0.00009205 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.65509390 0.00030433 0.00028388 0.00000009 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.65228008 -0.00034236 -0.00032706 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.64297192 -0.00026579 -0.00028942 0.00000008 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.41533444 0.00001506 0.00002564 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.40391939 0.00004705 0.00005134 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.40337882 0.00005295 0.00005100 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.39943962 0.00001597 0.00001037 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.35676256 -0.00001554 -0.00014477 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.35502977 -0.00022342 -0.00025582 0.00000006 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.35455150 0.00013245 0.00015215 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35095874 -0.00005032 -0.00002581 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33479026 0.00039397 0.00039678 0.00000016 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33280782 0.00022248 0.00020683 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.28558432 -0.00016941 -0.00021854 0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28453610 -0.00034089 -0.00040470 0.00000014 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.03551190 0.00020009 0.00001821 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.03451898 -0.00031223 -0.00004347 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.80852446 0.00005632 -0.00000743 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.77714402 0.00005808 -0.00001072 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.73903514 -0.00005974 -0.00002267 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.72621995 0.00014368 0.00014399 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.71913427 0.00039623 0.00037767 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.71632045 -0.00395147 -0.00381171 0.00001506 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.70701228 -0.00016436 -0.00003479 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.47937481 0.00002179 0.00000663 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.46795976 0.00002654 0.00001473 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.46741919 0.00002539 0.00004028 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.46347998 0.00006389 0.00002837 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.42080293 0.00007358 0.00022068 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.41907014 0.00009110 0.00009017 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.41859187 0.00013018 0.00013751 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.41499911 -0.00007039 -0.00006514 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.39883063 0.00035748 0.00036806 0.00000013 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.39684818 -0.00005372 -0.00002117 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.34962469 -0.00017981 -0.00022834 0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.34857647 0.00021330 0.00063868 0.00000014 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.09955227 -0.00035270 -0.00021953 0.00000008 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.09855935 -0.00026442 -0.00007891 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.82202245 0.00053582 0.00045732 0.00000025 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.79064202 0.00071884 0.00062711 0.00000045 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.75253314 -0.00015979 -0.00015166 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.73971794 -0.00007844 -0.00007160 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.73263226 -0.00007884 -0.00007465 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.72981844 -0.00021299 -0.00020683 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.72051028 -0.00025921 -0.00023726 0.00000006 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.49287280 0.00005694 0.00006699 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.48145775 0.00010677 0.00010947 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.48091718 0.00012815 0.00012363 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.47697798 0.00005529 0.00005936 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.43430092 -0.00005742 -0.00016536 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.43256813 -0.00014008 -0.00016292 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43208986 0.00012167 0.00014505 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.42849710 0.00000888 0.00002573 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41232862 0.00002221 0.00002871 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.41034618 -0.00003327 -0.00003644 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36312268 -0.00011186 -0.00013651 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36207446 0.00001349 0.00004971 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.11305026 0.00023107 0.00010960 0.00000003 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.11205734 -0.00015756 -0.00006727 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.88655450 0.00001070 -0.00001172 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.85517407 0.00004208 0.00001681 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.81706519 0.00008535 0.00006201 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.80425000 -0.00010926 -0.00009469 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.79716431 -0.00006042 -0.00004080 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.79435049 0.00351270 0.00306948 0.00001078 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.78504233 0.00012793 0.00003620 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.55740485 -0.00004014 -0.00002541 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.54598980 0.00002550 0.00000654 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54544923 0.00000856 0.00002253 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.54151003 -0.00001212 -0.00002847 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.49883297 0.00010755 0.00010120 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.49710018 -0.00004863 -0.00006674 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49662191 0.00000050 0.00000155 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.49302915 -0.00001803 -0.00001119 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.47686067 0.00007025 0.00007920 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47487823 0.00014505 0.00012509 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.42765473 -0.00000413 -0.00001081 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.42660651 0.00066722 0.00028132 0.00000019 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.17758231 -0.00058715 -0.00050920 0.00000030 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.17658939 0.00004061 0.00003147 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.90658700 0.00069691 0.00054122 0.00000038 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.87520656 0.00095455 0.00074950 0.00000072 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.83709769 -0.00013908 -0.00009999 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.82428249 -0.00013236 -0.00010658 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.81719681 -0.00051613 -0.00042093 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.81438299 0.00082947 0.00070421 0.00000058 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80507482 -0.00024536 -0.00019074 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.57743735 0.00014870 0.00013182 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.56602230 0.00016232 0.00013109 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.56548173 0.00012183 0.00008836 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.56154252 0.00014370 0.00012383 0.00000002 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.51886547 0.00002056 -0.00004894 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.51713268 -0.00003524 -0.00003594 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.51665441 0.00009248 0.00010959 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.51306165 0.00003800 0.00004535 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.49689317 -0.00041600 -0.00038993 0.00000016 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.49491072 -0.00020051 -0.00018425 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.44768723 -0.00004085 -0.00002919 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.44663901 0.00031031 0.00034542 0.00000011 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.19761481 0.00058237 0.00051342 0.00000030 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.19662189 0.00005758 0.00004219 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.93164884 -0.00003363 -0.00008077 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.90026840 -0.00002641 -0.00008037 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.86215952 0.00016790 0.00011619 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.84934433 -0.00005356 -0.00006094 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.84225865 -0.00039424 -0.00033596 0.00000013 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.83944483 0.00239868 0.00211820 0.00000508 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.83013666 0.00034652 0.00021247 0.00000007 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.60249919 0.00032817 0.00023999 0.00000008 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.59108414 0.00011850 0.00012042 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.59054357 -0.00005724 -0.00010384 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.014 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1 Mu1.0003 In1.017 In1.015 -0.88106902 -0.00005543 -0.00005015 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.86825383 0.00004229 0.00004940 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.86116815 0.00023029 0.00019424 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.85835432 -0.00172598 -0.00146802 0.00000253 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.84904616 -0.00012032 -0.00007636 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.62140868 -0.00044831 -0.00034687 0.00000016 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.60999364 -0.00018252 -0.00013726 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60945306 0.00008034 0.00015218 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.60551386 -0.00032614 -0.00031995 0.00000010 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.56283680 -0.00020539 -0.00025544 0.00000005 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.56110401 0.00010165 -0.00013476 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.56062574 -0.00007680 -0.00010533 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.55703298 0.00003095 0.00004030 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.54086450 0.00000250 0.00001774 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.53888206 -0.00007378 -0.00009127 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.49165856 0.00008632 0.00010219 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49061034 -0.00019841 -0.00004508 0.00000001 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.24158615 -0.00308889 -0.00289079 0.00000893 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.24059322 0.00015850 0.00010050 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.97779694 0.00124951 0.00095478 0.00000119 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.94641651 0.00169372 0.00131223 0.00000222 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.90830763 -0.00030116 -0.00023488 0.00000007 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.89549243 -0.00019639 -0.00014923 0.00000003 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.88840675 -0.00038795 -0.00029634 0.00000011 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.88559293 0.00023513 0.00016609 0.00000004 VJTIM 1 Mu1.0007 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0.00000351 VJTIM 1 Mu1.0019 In2.006 In2.004 -0.27860076 -0.00098937 -0.00111943 0.00000111 VJTIM 1 Mu1.0020 In2.006 In2.004 -0.02957656 -0.00031657 -0.00004785 0.00000002 VJTIM 1 Mu1.0021 In2.006 In2.004 -0.02858364 -0.00226111 -0.00035288 0.00000080 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.80770178 -0.00013263 -0.00012289 0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.77632135 -0.00017354 -0.00016737 0.00000003 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.73821247 0.00014914 0.00012676 0.00000002 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.72539728 0.00003856 0.00003638 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.71831159 -0.00184027 -0.00164472 0.00000303 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.71549777 -0.00004653 -0.00005138 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.70618961 0.00019271 0.00017563 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.47855213 -0.00005266 -0.00005799 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.46713708 0.00001533 0.00003519 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 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1 Mu1.0002 In2.007 In2.003 -0.09761374 -0.00007188 -0.00003421 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.05950486 0.00004230 0.00001062 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.04668966 -0.00000757 0.00000033 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.003 -0.03960398 -0.00111487 -0.00027540 0.00000031 VJTIM 1 Mu1.0006 In2.007 In2.003 -0.03679016 0.00033273 0.00006708 0.00000002 VJTIM 1 Mu1.0007 In2.007 In2.003 -0.02748200 0.00005466 0.00000702 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.003 0.20015548 0.00000353 0.00000062 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.003 0.21157053 0.00004260 -0.00003750 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.003 0.21211110 -0.00003416 0.00003854 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.003 0.21605030 0.00000610 -0.00000373 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.003 0.25872736 0.00010444 -0.00009833 -0.00000001 VJTIM 1 Mu1.0013 In2.007 In2.003 0.26046015 0.00023644 -0.00022869 -0.00000005 VJTIM 1 Mu1.0014 In2.007 In2.003 0.26093842 0.00015568 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0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.78965091 0.00001344 0.00003773 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.75154204 0.00011715 0.00014412 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.73872684 0.00006660 0.00003012 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.73164116 0.00550132 0.00502909 0.00002767 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.72882734 -0.00005616 -0.00004072 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.71951917 0.00017001 0.00019516 0.00000003 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.49188170 -0.00005386 -0.00004832 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.48046665 0.00010028 0.00010809 0.00000001 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.47992608 -0.00007647 -0.00007068 0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.47598687 -0.00006900 -0.00006763 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.005 -0.43330982 -0.00004585 -0.00003764 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.43157703 0.00002511 0.00003965 0.00000000 VJTIM 1 Mu1.0014 In2.007 In2.005 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0.00033373 0.00000012 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.41835933 0.00031560 0.00035812 0.00000011 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.16933514 0.00050488 0.00039628 0.00000020 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.16834222 -0.00146361 -0.00121577 0.00000178 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.16952997 -0.00002663 -0.00002025 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.13814954 -0.00003136 -0.00002023 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.10004066 -0.00003723 -0.00001993 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.08722546 -0.00001875 -0.00000896 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.08013978 -0.00084750 -0.00040478 0.00000034 VJTIM 1 Mu1.0006 In2.008 In2.003 -0.07732596 0.00013607 0.00005736 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.003 -0.06801780 -0.00004864 -0.00001793 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.003 0.15961968 -0.00001344 0.00000520 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.003 0.17103473 -0.00003380 0.00002990 0.00000000 VJTIM 1 Mu1.0010 In2.008 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0.00022808 0.00000005 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.52938881 -0.00012101 -0.00012714 0.00000002 VJTIM 1 Mu1.0014 In2.008 In2.006 -0.52891054 0.00013952 0.00012211 0.00000002 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.52531778 -0.00006387 -0.00007562 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.50914930 0.00009000 0.00007822 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.006 -0.50716685 -0.00025186 -0.00022116 0.00000006 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.45994335 0.00042315 0.00085601 0.00000036 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.45889513 0.00025150 0.00028370 0.00000007 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.20987094 0.00033592 0.00029218 0.00000010 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.20887802 -0.00157915 -0.00141122 0.00000223 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.93217270 0.00007691 0.00004957 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.90079226 0.00010187 0.00006989 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.86268338 0.00000035 -0.00000580 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.007 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0.00000032 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.41528550 0.00010299 0.00010823 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.39911702 -0.00073933 -0.00077074 0.00000057 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.39713458 -0.00067183 -0.00071145 0.00000048 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.34991108 -0.00013857 -0.00012894 0.00000002 VJTIM 1 Mu1.0019 In2.009 In2.004 -0.34886286 0.00016565 0.00017147 0.00000003 VJTIM 1 Mu1.0020 In2.009 In2.004 -0.09983867 -0.00081785 -0.00040840 0.00000033 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.09884574 0.00092064 0.00046391 0.00000043 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.87796388 0.00013080 0.00007406 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.84658345 0.00017396 0.00010847 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.80847457 -0.00003756 -0.00002402 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.79565938 -0.00001309 -0.00001456 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.78857369 -0.00021752 -0.00018079 0.00000004 VJTIM 1 Mu1.0006 In2.009 In2.005 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0.00000005 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.55504408 0.00004247 0.00004220 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.53887560 -0.00001393 -0.00001679 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.53689315 -0.00000614 -0.00000818 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.48966966 0.00000727 -0.00000214 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.48862144 0.00000156 0.00000303 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.23959724 -0.00035568 -0.00033224 0.00000012 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.23860432 0.00054693 0.00051061 0.00000028 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.98910523 0.00006104 0.00004576 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.95772479 0.00008762 0.00007403 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.91961592 -0.00000806 -0.00000581 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.90680072 -0.00002568 -0.00002256 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.89971504 -0.00043563 -0.00034064 0.00000015 VJTIM 1 Mu1.0006 In2.009 In2.008 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Mu1.0019 In2.009 In2.008 -0.52915724 0.00003990 0.00003901 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28013304 -0.00008042 -0.00008818 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.27914012 -0.00008306 -0.00007182 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.004 4.19783594 0.13685243 -0.03272684 -0.00447875 VJTIM 2 Mu2.0006 In2.001 In1.004 4.19944204 -0.13435938 0.03212392 -0.00431615 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16190300 0.11805756 -0.02856244 -0.00337201 VJTIM 2 Mu2.0023 In2.002 In1.005 4.21127162 0.13655909 -0.03263721 -0.00445691 VJTIM 2 Mu2.0022 In2.002 In1.006 4.20896386 -0.13117288 0.03141922 -0.00412135 VJTIM 2 Mu2.0001 In2.003 In1.009 0.07333952 -0.00011690 0.00004990 -0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.009 0.09395936 -0.00000901 0.00000461 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.10360356 0.00015488 -0.00009210 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.14213859 -0.00046588 0.00039114 -0.00000018 VJTIM 2 Mu2.0005 In2.003 In1.009 0.16288346 -0.00011222 0.00011125 -0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16448956 -0.00016862 0.00016117 -0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.009 0.17222048 -0.00064621 0.00061643 -0.00000040 VJTIM 2 Mu2.0008 In2.003 In1.009 0.23341221 0.00011958 -0.00013748 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.00929915 0.00000993 -0.00000082 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.02991900 0.00001982 -0.00000565 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.03956319 -0.00000910 0.00000354 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.07809822 0.00000638 -0.00001159 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.09884310 -0.00073100 0.00043879 -0.00000032 VJTIM 2 Mu2.0006 In2.003 In1.010 0.10044919 0.00037706 -0.00023653 -0.00000009 VJTIM 2 Mu2.0007 In2.003 In1.010 0.10818011 -0.00000180 -0.00001015 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.16937184 -0.00205370 0.00190563 -0.00000391 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.00419884 -0.00008738 -0.00000237 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 0.01642100 -0.00000722 0.00000078 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.02606520 0.00012563 -0.00002090 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.06460023 -0.00042834 0.00017485 -0.00000007 VJTIM 2 Mu2.0005 In2.003 In1.011 0.08534510 -0.00023622 0.00012873 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.011 0.08695120 -0.00013513 0.00007971 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.011 0.09468212 -0.00056177 0.00032516 -0.00000018 VJTIM 2 Mu2.0008 In2.003 In1.011 0.15587385 -0.00016665 0.00014364 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.06873089 -0.00001741 -0.00000647 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.04811105 0.00005025 0.00001560 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.03846685 0.00001755 0.00000346 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.00006818 -0.00011437 0.00000004 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.02081305 -0.00053499 0.00007319 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.012 0.02241915 -0.00008180 0.00000569 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.03015007 -0.00018579 0.00003030 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.012 0.09134180 0.00237077 -0.00130616 -0.00000310 VJTIM 2 Mu2.0009 In2.003 In1.012 0.25998218 0.00003494 -0.00003047 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.27132701 -0.00002674 0.00003030 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27199279 -0.00009269 0.00009402 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.27673204 0.00005520 -0.00005150 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.08876339 0.00001560 0.00000445 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.06814355 -0.00001308 -0.00000649 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.05849935 -0.00001247 -0.00000187 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.01996432 -0.00053947 -0.00006049 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.013 0.00078055 -0.00000732 -0.00000022 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 0.00238665 -0.00008190 0.00000065 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 0.01011757 -0.00069959 0.00003923 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.013 0.07130930 0.00011893 -0.00005178 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.013 0.23994969 0.00009760 -0.00008530 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.013 0.25129451 0.00013125 -0.00012078 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25196030 -0.00010927 0.00009786 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.013 0.25669954 0.00013036 -0.00012004 -0.00000002 VJTIM 2 Mu2.0013 In2.003 In1.013 0.28955635 0.00019833 -0.00021625 -0.00000004 VJTIM 2 Mu2.0014 In2.003 In1.013 0.29961747 0.00010762 -0.00010424 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.11382523 0.00004615 0.00002888 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.09320538 -0.00012188 -0.00006961 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.08356119 -0.00004487 -0.00002193 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.04502616 -0.00012940 -0.00002232 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.02428128 -0.00084383 -0.00011795 0.00000010 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.02267519 -0.00035922 -0.00005410 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.01494427 -0.00017621 -0.00001089 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.04624747 0.00157335 -0.00045609 -0.00000072 VJTIM 2 Mu2.0009 In2.003 In1.014 0.21488785 0.00011033 -0.00008984 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.014 0.22623267 0.00009932 -0.00007906 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.014 0.22689846 -0.00014133 0.00012251 -0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.014 0.23163771 0.00015374 -0.00013502 -0.00000002 VJTIM 2 Mu2.0013 In2.003 In1.014 0.26449451 0.00035756 -0.00035851 -0.00000013 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27455563 0.00007642 -0.00008078 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.014 0.27627394 0.00013819 -0.00014484 -0.00000002 VJTIM 2 Mu2.0016 In2.003 In1.014 0.28086559 0.00038461 -0.00035776 -0.00000014 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29514720 -0.00011706 0.00013936 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.014 0.29742058 -0.00020845 0.00021825 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0.24558501 -0.00020096 0.00020023 -0.00000004 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25564613 -0.00025164 0.00024656 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.015 0.25736445 0.00035173 -0.00033211 -0.00000012 VJTIM 2 Mu2.0016 In2.003 In1.015 0.26195609 -0.00017640 0.00014928 -0.00000003 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27623771 0.00026393 -0.00029476 -0.00000008 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27851109 -0.00014746 0.00013780 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.15997333 -0.00007815 -0.00007080 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.13935349 0.00001807 0.00001198 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.12970929 0.00010714 0.00008149 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.09117426 -0.00084166 -0.00044217 0.00000037 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.07042939 0.00020668 0.00009527 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.06882329 -0.00007918 -0.00001746 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.06109237 -0.00110214 -0.00039225 0.00000043 VJTIM 2 Mu2.0008 In2.003 In1.016 0.00009936 -0.00022309 0.00000014 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.16873974 0.00004782 -0.00004033 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.18008457 0.00007958 -0.00006806 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.016 0.18075036 -0.00004267 0.00003444 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.18548960 0.00006087 -0.00005469 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.21834640 0.00001897 -0.00000296 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.22840752 0.00010652 -0.00009507 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.016 0.23012584 0.00006772 -0.00006530 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.016 0.23471749 0.00004555 -0.00004666 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.016 0.24899910 -0.00028982 0.00027662 -0.00000008 VJTIM 2 Mu2.0018 In2.003 In1.016 0.25127248 -0.00018468 0.00017997 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.016 0.29732689 0.00043509 -0.00045543 -0.00000020 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.18328603 -0.00001350 -0.00001272 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.16266618 -0.00005118 -0.00003895 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.15302198 0.00002481 0.00001829 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.11448696 -0.00006567 -0.00003585 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09374208 -0.00110353 -0.00058539 0.00000065 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.09213598 0.00008202 0.00003594 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.08440507 -0.00011574 -0.00004754 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.02321333 0.00017169 0.00002490 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.14542705 0.00002379 -0.00002100 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.15677187 -0.00000094 0.00000322 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.15743766 -0.00011371 0.00009427 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.16217691 0.00002893 -0.00002556 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.19503371 0.00018966 -0.00017714 -0.00000003 VJTIM 2 Mu2.0014 In2.003 In1.017 0.20509483 0.00003876 -0.00004601 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.20681315 0.00019766 -0.00016988 -0.00000003 VJTIM 2 Mu2.0016 In2.003 In1.017 0.21140479 0.00014774 -0.00011354 -0.00000002 VJTIM 2 Mu2.0017 In2.003 In1.017 0.22568640 0.00015250 -0.00013425 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22795979 -0.00012433 0.00010947 -0.00000001 VJTIM 2 Mu2.0019 In2.003 In1.017 0.27401419 0.00002157 -0.00006514 0.00000000 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27733802 -0.00006900 0.00007205 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 0.03088199 -0.00013343 0.00002352 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.05150184 -0.00001491 0.00000448 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.06114604 0.00017419 -0.00006070 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 0.09968106 -0.00027511 0.00015031 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.007 0.12042594 -0.00007575 0.00005525 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.007 0.12203204 -0.00019360 0.00014541 -0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12976295 -0.00037193 0.00026337 -0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19095469 0.00026025 -0.00025703 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.008 0.01299900 0.00001379 -0.00000317 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.03361885 0.00002469 -0.00000960 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.04326305 -0.00002793 0.00001630 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.08179807 0.00016050 -0.00012563 -0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 0.10254295 -0.00030658 0.00016392 -0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.008 0.10414905 0.00077708 -0.00050429 -0.00000039 VJTIM 2 Mu2.0007 In2.004 In1.008 0.11187996 0.00022731 -0.00023177 -0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.008 0.17307170 -0.00201030 0.00193728 -0.00000389 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.54954463 0.00064982 0.00066214 0.00000043 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.52892479 -0.00000926 -0.00002083 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.51928059 -0.00086591 -0.00089861 0.00000078 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.48074556 0.00177729 0.00185472 0.00000330 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46000069 0.00014588 0.00014953 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.45839459 0.00047632 0.00055250 0.00000026 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45066367 0.00244781 0.00260886 0.00000639 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38947194 -0.00051514 -0.00053197 0.00000027 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.22083156 0.00000639 -0.00001753 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.20948673 -0.00000655 -0.00000785 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.20882094 0.00001073 0.00001314 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.20408170 0.00005550 0.00001641 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.17122490 0.00019875 0.00017108 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16116378 -0.00004843 -0.00004393 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.15944546 -0.00003870 -0.00003673 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.15485381 0.00018095 0.00016929 0.00000003 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14057220 -0.00001690 -0.00002448 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13829882 -0.00004222 -0.00004839 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09224441 0.00001843 0.00000891 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08892059 -0.00012302 -0.00006260 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.009 0.11053854 0.00004107 -0.00002707 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15904471 0.00038467 -0.00032325 -0.00000012 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15990717 -0.00036169 0.00031209 -0.00000011 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20836274 -0.00035058 0.00034675 -0.00000012 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.61358500 -0.00007316 -0.00011315 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.59296515 0.00042101 0.00040161 0.00000017 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.58332095 0.00010784 0.00017416 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.54478593 -0.00039595 -0.00057948 0.00000023 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.52404105 0.00283130 0.00307743 0.00000871 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.52243495 -0.00320985 -0.00359740 0.00001155 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.51470404 -0.00052687 -0.00081657 0.00000043 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.45351230 0.00914383 0.01025346 0.00009376 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.28487192 0.00003609 0.00004108 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.27352710 -0.00003672 -0.00001913 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.27286131 -0.00002814 -0.00000368 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.26812206 -0.00001258 -0.00001458 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.23526526 -0.00031319 -0.00032442 0.00000010 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.22520414 0.00004029 0.00001130 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.22348583 -0.00009360 -0.00006405 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.21889418 -0.00019686 -0.00026323 0.00000005 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.20461257 -0.00009297 -0.00007729 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.20233918 0.00005396 0.00000999 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.15628478 0.00057213 0.00053744 0.00000031 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.15296095 0.00052544 0.00048373 0.00000025 VJTIM 2 Mu2.0021 In2.004 In1.010 0.04649818 -0.00019196 0.00006231 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.010 0.09500435 -0.00079664 0.00041534 -0.00000033 VJTIM 2 Mu2.0023 In2.004 In1.010 0.09586680 -0.00058121 0.00027818 -0.00000016 VJTIM 2 Mu2.0024 In2.004 In1.010 0.14432238 0.00269689 -0.00215631 -0.00000582 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.62708299 0.00049791 0.00048946 0.00000024 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.60646314 0.00006388 0.00005997 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.59681895 -0.00066038 -0.00066202 0.00000044 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.55828392 0.00168169 0.00177930 0.00000299 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.53753905 0.00070938 0.00077474 0.00000055 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.53593295 0.00017537 0.00021594 0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.52820203 0.00227422 0.00244459 0.00000556 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.46701030 0.00071821 0.00078678 0.00000057 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.29836991 0.00005108 0.00003639 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28702509 0.00001491 -0.00000754 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28635930 -0.00001685 0.00000865 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.28162005 0.00006191 0.00004461 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24876325 0.00007231 0.00006992 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23870213 -0.00004872 -0.00007300 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23698382 -0.00005824 -0.00007518 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.23239217 0.00013752 0.00013221 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21811056 0.00018855 0.00018376 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21583718 0.00018907 0.00017919 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.16978277 -0.00049141 -0.00042316 0.00000021 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16645894 0.00048127 0.00042403 0.00000020 VJTIM 2 Mu2.0021 In2.004 In1.011 0.03300019 0.00000725 -0.00000089 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.08150636 -0.00019174 0.00007507 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.011 0.08236881 0.00017502 -0.00006746 -0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.011 0.13082439 0.00001915 -0.00002547 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.69161504 0.00015778 0.00014767 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.67099520 0.00037676 0.00038495 0.00000015 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.66135100 -0.00023198 -0.00022087 0.00000005 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.62281597 0.00027293 0.00024976 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.60207110 0.00194514 0.00207715 0.00000404 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.60046500 0.00261610 0.00258226 0.00000676 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.59273408 0.00053024 0.00051398 0.00000027 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.53154235 -0.01036091 -0.01086824 0.00011260 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.36290197 0.00005318 0.00005005 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35155714 -0.00003310 -0.00002722 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35089135 -0.00000462 0.00001824 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.34615211 0.00005111 0.00004238 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.31329531 -0.00010337 -0.00009928 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30323419 0.00005336 0.00007007 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30151587 -0.00011450 -0.00014640 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.29692422 -0.00010059 -0.00009247 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28264261 -0.00016804 -0.00017014 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28036923 0.00012659 0.00021046 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23431482 -0.00007022 -0.00003904 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23099100 0.00020529 0.00002467 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.03153187 -0.00004435 -0.00001202 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.01697430 -0.00030841 0.00002791 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.012 0.01783676 -0.00083704 0.00009108 -0.00000008 VJTIM 2 Mu2.0024 In2.004 In1.012 0.06629233 0.00038333 -0.00014565 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.71164754 0.00039183 0.00038989 0.00000015 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.69102769 0.00002904 0.00003692 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.68138350 -0.00051971 -0.00052195 0.00000027 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.64284847 0.00236477 0.00231793 0.00000548 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.62210359 0.00039192 0.00032958 0.00000013 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.62049750 0.00067741 0.00063881 0.00000043 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.61276658 0.00318446 0.00315801 0.00001006 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55157485 -0.00054659 -0.00062451 0.00000034 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.38293446 0.00006550 0.00006887 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.37158964 0.00001981 -0.00001939 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37092385 -0.00001232 0.00000822 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.36618460 0.00005298 0.00005708 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.33332780 -0.00020541 -0.00020385 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32326668 -0.00013785 -0.00015573 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32154837 -0.00008802 -0.00007892 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.31695672 -0.00012429 -0.00013986 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.30267511 0.00020657 0.00024692 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30040173 0.00019741 0.00027304 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25434732 -0.00091587 -0.00094513 0.00000087 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25102349 0.00082816 0.00088423 0.00000073 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.05156436 -0.00003665 -0.00000755 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.00305819 -0.00056908 -0.00000975 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.00219574 0.00104374 0.00001308 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.013 0.04625984 0.00055596 -0.00015756 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.73670938 -0.00009678 -0.00011473 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.71608953 0.00103189 0.00094143 0.00000097 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.70644533 0.00009410 0.00012739 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.66791031 0.00042467 0.00031013 0.00000013 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.64716543 0.00363054 0.00347938 0.00001263 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.64555933 0.00272378 0.00278752 0.00000759 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.63782842 0.00071203 0.00052376 0.00000037 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.57663668 -0.00700153 -0.00735286 0.00005148 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.40799630 0.00012969 0.00013250 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.39665148 -0.00002428 -0.00004421 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.39598569 -0.00000930 0.00000835 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.39124644 0.00007793 0.00005652 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.35838964 -0.00059433 -0.00065782 0.00000039 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.34832852 0.00009530 0.00002761 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.34661020 0.00000566 -0.00000723 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.34201856 -0.00049425 -0.00058282 0.00000029 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.32773695 -0.00023462 -0.00029566 0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32546356 0.00015139 0.00022850 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.27940916 -0.00052031 -0.00040490 0.00000021 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.27608533 0.00037765 0.00030773 0.00000012 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.07662620 -0.00047432 -0.00019103 0.00000009 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.02812003 -0.00123432 -0.00019671 0.00000024 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.02725758 0.00147175 0.00022747 0.00000033 VJTIM 2 Mu2.0024 In2.004 In1.014 0.02119800 0.00191945 -0.00025151 -0.00000048 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.75561887 0.00051777 0.00045376 0.00000023 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.73499903 0.00158644 0.00140395 0.00000223 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.72535483 -0.00068371 -0.00062302 0.00000043 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.68681981 0.00033214 0.00037589 0.00000012 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.66607493 0.00767879 0.00746520 0.00005732 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.66446883 -0.00186132 -0.00177750 0.00000331 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.65673792 0.00059217 0.00071328 0.00000042 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.59554618 0.00324881 0.00330634 0.00001074 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.42690580 0.00008815 0.00007843 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41556097 -0.00007665 0.00003818 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41489519 -0.00001494 0.00005739 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.41015594 0.00014280 0.00013972 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.37729914 0.00038128 0.00040331 0.00000015 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36723802 0.00038698 0.00047649 0.00000018 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36551970 -0.00061062 -0.00063068 0.00000039 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.36092805 0.00025644 0.00033602 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34664644 -0.00049985 -0.00026738 0.00000013 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34437306 0.00038077 0.00038491 0.00000015 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.29831866 -0.00028629 -0.00046572 0.00000013 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29499483 -0.00023903 -0.00014341 0.00000003 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.09553570 0.00015669 0.00002473 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.04702953 0.00016485 0.00004605 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.04616707 -0.00428788 -0.00111860 0.00000480 VJTIM 2 Mu2.0024 In2.004 In1.015 0.00228850 -0.00168445 0.00002359 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.78285748 0.00088239 0.00081800 0.00000072 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.76223764 -0.00029360 -0.00024835 0.00000007 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.75259344 -0.00115468 -0.00109598 0.00000127 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.71405841 0.00377050 0.00357661 0.00001349 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.69331354 -0.00065649 -0.00064051 0.00000042 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.69170744 0.00028468 0.00023667 0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.68397652 0.00506642 0.00493133 0.00002498 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.62278479 0.00100480 0.00098332 0.00000099 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.45414441 0.00005674 0.00002879 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.44279958 0.00006006 0.00001916 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.44213379 -0.00003255 -0.00001268 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.43739455 0.00010075 0.00007928 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.40453775 0.00025539 0.00034583 0.00000009 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.39447662 -0.00019577 -0.00017033 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.39275831 -0.00001030 -0.00002932 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.38816666 0.00027802 0.00043439 0.00000012 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.37388505 0.00054834 0.00060294 0.00000033 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.37161167 0.00030308 0.00036344 0.00000011 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.32555726 -0.00094944 -0.00128794 0.00000122 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.32223344 0.00103650 0.00124423 0.00000129 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.12277430 0.00005160 0.00003410 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.07426814 0.00012667 0.00005845 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.07340568 0.00041332 0.00013413 0.00000006 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.02495011 -0.00172804 -0.00024941 0.00000043 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.80617018 0.00022175 0.00018436 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.78555033 0.00099111 0.00086046 0.00000085 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.77590613 -0.00030967 -0.00023840 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.73737111 0.00032737 0.00031887 0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.71662623 0.00461323 0.00436015 0.00002011 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.71502013 -0.00002141 0.00000852 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.70728922 0.00053628 0.00043597 0.00000023 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.64609748 -0.00082507 -0.00084629 0.00000070 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.47745710 0.00016222 0.00013825 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.46611228 -0.00004521 -0.00003985 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.46544649 -0.00002204 0.00003469 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.46070724 0.00014352 0.00011808 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.42785044 -0.00045275 -0.00040638 0.00000018 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.41778932 0.00019049 0.00008239 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.41607100 -0.00032272 -0.00028671 0.00000009 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41147936 -0.00027130 -0.00030967 0.00000008 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.39719775 -0.00030285 -0.00031011 0.00000009 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39492436 0.00031347 0.00031453 0.00000010 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.34886996 -0.00043771 -0.00013717 0.00000006 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34554613 0.00004225 0.00006293 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.14608700 0.00000964 -0.00000701 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.09758083 -0.00098959 -0.00045910 0.00000045 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.09671838 -0.00019408 -0.00006573 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.04826280 0.00367874 0.00099853 0.00000367 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.03827103 0.00009058 0.00002087 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.01765119 0.00001566 0.00000166 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.00800699 -0.00012899 -0.00000629 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.03052803 -0.00023065 0.00003142 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.05127291 0.00008477 -0.00003896 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.05287901 0.00015478 -0.00006241 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.007 0.06060992 -0.00031470 0.00008663 -0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.007 0.12180166 0.00029195 -0.00020253 -0.00000006 VJTIM 2 Mu2.0009 In2.005 In1.007 0.29044204 -0.00004178 0.00004576 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.05615402 0.00000735 0.00000140 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.03553418 -0.00006780 -0.00001713 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.02588998 0.00000360 0.00000112 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.01264504 -0.00002909 -0.00000421 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.03338992 -0.00000508 -0.00001803 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.03499602 -0.00042520 0.00010135 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.008 0.04272693 -0.00002824 -0.00002148 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.10391867 -0.00227150 0.00143684 -0.00000326 VJTIM 2 Mu2.0009 In2.005 In1.008 0.27255905 0.00003887 -0.00004788 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28390387 0.00005743 -0.00006112 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28456966 0.00004026 -0.00004237 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.28930891 0.00003027 -0.00003959 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.61869766 -0.00024848 -0.00024233 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.59807782 0.00003312 0.00004261 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.58843362 0.00036277 0.00036517 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.54989859 0.00194646 0.00187353 0.00000365 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.52915372 -0.00030194 -0.00042151 0.00000013 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.52754762 -0.00029790 -0.00035802 0.00000011 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.51981670 0.00268151 0.00263216 0.00000706 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45862497 -0.00056319 -0.00055559 0.00000031 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28998458 -0.00001596 -0.00000334 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.27863976 0.00001792 0.00002156 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.27797397 -0.00002153 -0.00002537 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.27323473 -0.00004702 -0.00002691 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.24037792 -0.00004099 -0.00005095 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.23031680 0.00004818 0.00007778 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.22859849 0.00002985 0.00004927 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.22400684 -0.00003925 -0.00005124 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.20972523 0.00012428 0.00012371 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20745185 0.00013754 0.00013366 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.16139744 0.00006540 0.00005898 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15807361 -0.00006925 -0.00005617 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.04138552 -0.00002937 0.00000846 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.08989169 -0.00029949 0.00014927 -0.00000004 VJTIM 2 Mu2.0023 In2.005 In1.009 0.09075414 0.00018271 -0.00008632 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.13920972 0.00004562 -0.00003598 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.68273803 0.00011412 0.00011504 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.66211818 -0.00021905 -0.00022746 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.65247398 -0.00017465 -0.00018775 0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.61393896 -0.00007820 -0.00020245 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.59319408 0.00216535 0.00207146 0.00000449 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.59158798 0.00160168 0.00176334 0.00000282 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.58385707 -0.00017018 -0.00034568 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.52266533 0.01018887 0.01080491 0.00011009 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.35402495 -0.00004406 -0.00005149 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.34268013 0.00000042 -0.00001436 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.34201434 0.00002973 0.00002433 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.33727509 0.00001078 -0.00001289 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.30441829 -0.00001260 -0.00000034 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.29435717 -0.00005880 -0.00007771 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.29263885 0.00005252 0.00007190 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.28804721 -0.00004402 -0.00002193 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.27376560 0.00010980 0.00017287 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.27149221 -0.00016188 -0.00016874 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.22543781 -0.00005012 0.00011671 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.22211398 -0.00005092 -0.00008445 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.02265485 -0.00001490 -0.00000097 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.02585132 0.00076632 -0.00011899 -0.00000009 VJTIM 2 Mu2.0023 In2.005 In1.010 0.02671377 0.00018994 -0.00002469 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.07516935 -0.00036860 0.00015315 -0.00000006 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.69623602 -0.00029354 -0.00023838 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.67561617 -0.00004434 -0.00003449 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.66597197 0.00041201 0.00034717 0.00000014 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.62743695 0.00115264 0.00106988 0.00000123 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.60669207 0.00026133 0.00020204 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.60508597 0.00016753 0.00012121 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.59735506 0.00159552 0.00150634 0.00000240 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.53616332 0.00080956 0.00083812 0.00000068 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.36752294 -0.00004011 -0.00003373 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.35617812 0.00001927 0.00005098 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.35551233 -0.00001694 -0.00004963 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.35077308 -0.00005423 -0.00004470 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.31791628 -0.00002488 -0.00002831 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.30785516 0.00004057 0.00006268 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.30613685 0.00003715 0.00005789 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.30154520 -0.00003380 -0.00003717 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.28726359 -0.00007838 -0.00008200 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.28499020 -0.00007935 -0.00008249 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.23893580 0.00004462 0.00006300 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.23561197 -0.00007591 -0.00009111 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.03615284 -0.00000372 -0.00000058 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 0.01235333 -0.00010854 0.00000686 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.011 0.01321578 0.00011145 -0.00000775 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.06167136 -0.00000150 0.00000038 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.76076807 -0.00000658 0.00000274 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.74014823 0.00012659 -0.00002036 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.73050403 0.00002238 0.00001361 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.69196900 0.00002483 0.00002481 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.67122413 0.00120956 0.00108319 0.00000131 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.66961803 -0.00105650 -0.00090861 0.00000096 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.66188711 0.00018455 0.00018116 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.60069538 -0.01198732 -0.01179626 0.00014141 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.43205499 -0.00002027 -0.00001821 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.42071017 -0.00001376 -0.00002099 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.42004438 -0.00001760 -0.00003343 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.41530514 -0.00001617 -0.00001503 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.38244834 0.00000387 0.00000458 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.37238721 -0.00002173 -0.00001500 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.37066890 0.00003228 0.00003068 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.36607725 0.00000109 0.00000202 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.35179564 0.00008759 0.00010893 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.34952226 -0.00014218 -0.00016647 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.30346785 0.00001827 0.00006339 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.30014402 -0.00000832 0.00003701 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.10068489 -0.00004499 -0.00003547 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.05217872 0.00008363 0.00002583 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.05131627 0.00009906 0.00002924 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.00286069 -0.00004689 -0.00000074 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.78080057 0.00003912 0.00000377 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.76018072 -0.00005523 -0.00004215 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.75053652 -0.00003275 0.00001359 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.71200150 0.00130502 0.00130298 0.00000170 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.69125662 0.00030350 0.00044480 0.00000013 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.68965052 0.00004343 0.00011227 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.68191961 0.00180167 0.00181989 0.00000328 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.62072787 -0.00054389 -0.00058794 0.00000032 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.45208749 -0.00008867 -0.00006819 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.44074267 0.00002771 0.00005771 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.44007688 -0.00001254 -0.00003763 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.43533763 -0.00009336 -0.00007265 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.40248083 0.00002011 0.00001914 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.39241971 0.00003773 0.00005241 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.39070139 0.00003534 0.00004721 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.38610975 0.00000976 0.00001159 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.37182814 -0.00022481 -0.00030914 0.00000007 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.36955475 -0.00015861 -0.00018980 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.32350035 -0.00006787 -0.00001652 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.32017652 -0.00004111 -0.00005344 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.12071739 0.00009733 0.00006391 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.07221122 0.00010651 0.00005168 0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.07134877 -0.00003962 -0.00001638 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.02289319 -0.00005494 -0.00000737 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.80586240 0.00019781 0.00018420 0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.78524256 -0.00097860 -0.00078818 0.00000077 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.77559836 -0.00024014 -0.00023687 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.73706334 -0.00073293 -0.00073890 0.00000054 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.71631846 0.00320358 0.00304856 0.00000977 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.71471236 -0.00162254 -0.00168235 0.00000273 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.70698145 -0.00084154 -0.00089189 0.00000075 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.64578971 -0.00781257 -0.00766308 0.00005987 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.47714933 -0.00003966 -0.00002559 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.46580451 -0.00000941 -0.00002321 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.46513872 0.00001339 -0.00000520 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.46039947 0.00002860 0.00002961 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.42754267 0.00000390 0.00001092 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.41748155 -0.00013265 -0.00014538 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.41576323 0.00005409 0.00008049 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.41117159 -0.00003308 -0.00002033 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.39688998 -0.00032764 -0.00041683 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.39461659 0.00020757 0.00020726 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.34856219 -0.00000193 0.00024206 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.34523836 -0.00015625 -0.00015388 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.14577923 0.00053451 0.00035716 0.00000019 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.09727306 0.00075408 0.00041172 0.00000031 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.09641061 -0.00004073 -0.00002223 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.04795503 -0.00031552 -0.00008477 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.82477190 0.00002278 0.00003609 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.80415206 -0.00089037 -0.00075474 0.00000067 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.79450786 -0.00000357 -0.00001607 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.75597283 0.00045841 0.00049261 0.00000023 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.73522796 0.00551282 0.00506574 0.00002793 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.73362186 0.00042099 0.00038356 0.00000016 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.72589094 0.00073495 0.00081787 0.00000060 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.66469921 0.00368374 0.00346768 0.00001277 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.49605883 -0.00000992 -0.00001802 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.48471400 -0.00007704 -0.00012477 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.48404821 -0.00006392 -0.00010019 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.47930897 -0.00005803 -0.00004216 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.44645217 -0.00000411 -0.00001125 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.43639105 0.00000093 -0.00000702 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.43467273 0.00003519 0.00000898 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.43008108 0.00001878 0.00000477 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.41579947 0.00007078 0.00039228 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.41352609 -0.00007395 -0.00008281 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.36747169 0.00024591 0.00004937 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.36414786 0.00005565 0.00004551 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.16468873 -0.00045293 -0.00038229 0.00000017 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.11618256 -0.00048998 -0.00031140 0.00000015 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.11532010 0.00036939 0.00022141 0.00000008 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.06686453 0.00020782 0.00007588 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.85201051 -0.00019086 -0.00017970 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.83139066 0.00024942 0.00020017 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.82174647 0.00028022 0.00027277 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.78321144 0.00290610 0.00264189 0.00000768 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.76246656 -0.00075359 -0.00058026 0.00000044 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.76086047 0.00046202 0.00050950 0.00000024 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.75312955 0.00399250 0.00370690 0.00001480 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.69193782 0.00115169 0.00104640 0.00000121 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.52329743 -0.00005597 -0.00003944 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.51195261 0.00004832 0.00008928 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.51128682 -0.00003052 -0.00005734 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.50654757 -0.00008808 -0.00004875 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.47369077 -0.00005441 -0.00006835 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.46362965 0.00004860 0.00005823 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.46191134 0.00003587 0.00007028 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.45731969 -0.00006635 -0.00008819 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.44303808 -0.00024907 -0.00027523 0.00000007 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.44076470 -0.00022884 -0.00025787 0.00000006 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.39471029 0.00029040 0.00014285 0.00000004 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.39138646 -0.00010784 -0.00014354 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.19192733 -0.00004337 -0.00002804 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.14342116 -0.00045966 -0.00032997 0.00000015 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.14255871 0.00012624 0.00009038 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.09410313 0.00016949 0.00008175 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.87532320 0.00006078 0.00006415 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.85470336 -0.00060611 -0.00050824 0.00000031 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.84505916 -0.00005179 -0.00006394 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.80652414 0.00013905 0.00012712 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.78577926 0.00360722 0.00322652 0.00001164 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.78417316 -0.00020557 -0.00020375 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.77644225 0.00023865 0.00016763 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71525051 -0.00088073 -0.00084376 0.00000074 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.54661013 -0.00010749 -0.00006423 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53526531 -0.00000687 -0.00000816 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53459952 -0.00004103 -0.00007218 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52986027 -0.00009541 -0.00007418 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49700347 0.00004831 0.00003529 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48694235 0.00007547 0.00014601 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48522403 0.00003105 0.00001895 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.48063238 0.00003522 0.00003733 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46635077 0.00018573 0.00015883 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46407739 -0.00004910 -0.00005205 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.41802299 -0.00048133 -0.00008889 0.00000004 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41469916 -0.00000135 -0.00000199 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.21524003 0.00002886 0.00002749 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.16673386 0.00052190 0.00044475 0.00000023 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.16587141 0.00002512 0.00001510 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.11741583 -0.00031810 -0.00018605 0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.09554701 -0.00004364 -0.00001473 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.07492717 0.00001525 0.00000847 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.06528297 0.00005751 0.00001515 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.02674794 0.00070089 0.00010611 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.00600307 0.00022304 0.00000824 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.00439697 0.00007312 0.00000260 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 0.00333395 0.00089200 -0.00001705 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06452568 -0.00024070 0.00009378 -0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.007 0.23316606 -0.00012605 0.00010476 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.24451089 -0.00007970 0.00005301 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24517667 0.00009434 -0.00006680 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.007 0.24991592 -0.00017178 0.00015184 -0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.007 0.28277272 -0.00035108 0.00038326 -0.00000013 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29283384 -0.00001188 0.00000169 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29455216 -0.00005909 0.00005230 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.29914381 -0.00044005 0.00047882 -0.00000021 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.11343000 0.00001399 0.00002610 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.09281016 -0.00011340 -0.00005679 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.08316596 -0.00003802 -0.00003385 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.04463094 0.00028480 0.00004595 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.02388606 0.00040233 0.00005610 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.02227996 0.00088182 0.00011623 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.01454905 0.00032875 0.00001599 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.04664269 0.00176112 -0.00052594 -0.00000093 VJTIM 2 Mu2.0009 In2.006 In1.008 0.21528307 -0.00007965 0.00003486 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.22662790 -0.00013214 0.00010981 -0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22729368 0.00010036 -0.00006576 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.008 0.23203293 -0.00011871 0.00005857 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.26488973 -0.00019329 0.00013782 -0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27495085 -0.00009381 0.00010063 -0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.008 0.27666917 -0.00009872 0.00009157 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.008 0.28126082 -0.00028534 0.00022070 -0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.008 0.29554243 0.00030518 -0.00031652 -0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29781581 0.00014464 -0.00015825 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.67597364 0.00046677 0.00041794 0.00000020 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.65535379 -0.00009644 -0.00010520 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.64570960 -0.00065901 -0.00060865 0.00000040 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.60717457 -0.00280039 -0.00278970 0.00000781 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58642969 -0.00056036 -0.00055972 0.00000031 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.58482360 -0.00035340 -0.00041074 0.00000015 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.57709268 -0.00372101 -0.00377946 0.00001406 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.51590094 0.00049144 0.00049304 0.00000024 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.34726056 0.00006708 0.00004650 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.33591574 -0.00010004 -0.00007338 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.33524995 0.00010241 0.00008622 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.33051070 0.00009807 0.00009748 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29765390 0.00028640 0.00038645 0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.28759278 -0.00002408 -0.00001682 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.28587447 -0.00000889 -0.00000130 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28128282 0.00028563 0.00043087 0.00000012 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.26700121 -0.00038652 -0.00044495 0.00000017 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26472783 -0.00036154 -0.00040802 0.00000015 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.21867342 0.00117745 0.00123112 0.00000145 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21534959 -0.00112359 -0.00116062 0.00000130 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01589046 0.00000064 -0.00000019 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.03261571 0.00052187 -0.00009324 -0.00000005 VJTIM 2 Mu2.0023 In2.006 In1.009 0.03347816 -0.00070605 0.00013288 -0.00000009 VJTIM 2 Mu2.0024 In2.006 In1.009 0.08193374 -0.00019413 0.00010879 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.74001400 -0.00020450 -0.00021017 0.00000004 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.71939416 0.00099138 0.00089602 0.00000089 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.70974996 0.00027229 0.00030042 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.67121494 -0.00100126 -0.00080867 0.00000081 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.65047006 -0.00298666 -0.00298927 0.00000893 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.64886396 -0.00393439 -0.00380863 0.00001498 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.64113305 -0.00129992 -0.00104914 0.00000136 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.57994131 -0.00802978 -0.00847259 0.00006803 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.41130093 -0.00021513 -0.00022107 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.010 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VJTIM 2 Mu2.0023 In2.006 In1.010 -0.03056221 -0.00094576 -0.00015164 0.00000014 VJTIM 2 Mu2.0024 In2.006 In1.010 0.01789337 0.00209351 -0.00022394 -0.00000047 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.75351200 0.00025229 0.00023004 0.00000006 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.73289215 0.00004348 0.00003770 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.72324795 -0.00035731 -0.00033542 0.00000012 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.68471293 -0.00145754 -0.00145221 0.00000212 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.66396805 -0.00055994 -0.00060014 0.00000034 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.66236195 -0.00055074 -0.00059721 0.00000033 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.65463104 -0.00195490 -0.00198564 0.00000388 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.59343930 -0.00064313 -0.00066107 0.00000043 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.42479892 0.00010916 0.00011124 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41345410 -0.00001511 -0.00003215 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41278831 0.00000774 0.00002294 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.40804906 0.00015650 0.00017111 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.37519226 0.00016008 0.00022062 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36513114 -0.00003233 -0.00003982 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36341282 -0.00002672 -0.00002871 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.35882118 0.00022092 0.00031073 0.00000007 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34453957 -0.00015622 -0.00017581 0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34226618 -0.00012782 -0.00013804 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29621178 0.00046361 0.00052894 0.00000025 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29288795 -0.00044812 -0.00049605 0.00000022 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.09342882 -0.00001388 -0.00000765 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.04492265 0.00018362 0.00004643 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.04406020 -0.00020592 -0.00004915 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 0.00439538 0.00006598 -0.00000174 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.81804405 0.00012781 0.00011550 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.79742420 0.00116970 0.00094867 0.00000111 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.78778001 -0.00023933 -0.00021767 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.74924498 -0.00011867 -0.00007921 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.72850010 -0.00206425 -0.00206238 0.00000426 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.72689401 0.00370867 0.00352884 0.00001309 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.71916309 -0.00028600 -0.00023457 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.65797136 0.00917730 0.00893189 0.00008197 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.48933097 0.00005613 0.00006219 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47798615 -0.00001733 0.00000440 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47732036 0.00002149 0.00003601 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.47258111 0.00006622 0.00007539 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43972431 -0.00007177 -0.00007031 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.42966319 0.00005178 0.00007118 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42794488 -0.00018550 -0.00019969 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.42335323 -0.00007101 -0.00006262 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.40907162 0.00023566 0.00023244 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40679824 -0.00036493 -0.00047727 0.00000017 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36074383 0.00012577 0.00011377 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35742000 0.00007066 -0.00020847 -0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.15796087 -0.00065003 -0.00046680 0.00000030 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.10945470 -0.00004401 -0.00002873 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.10859225 -0.00080293 -0.00048640 0.00000039 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.06013667 0.00033837 0.00011576 0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.83807654 0.00051797 0.00041588 0.00000022 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.81745670 -0.00006418 -0.00003946 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.80781250 -0.00073429 -0.00059961 0.00000044 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.76927748 -0.00086266 -0.00076199 0.00000066 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.74853260 0.00002187 0.00009722 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.74692650 0.00002842 0.00010254 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.73919559 -0.00124864 -0.00111096 0.00000139 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.67800385 0.00044804 0.00047223 0.00000021 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.50936347 -0.00001317 0.00003021 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.49801865 -0.00014558 -0.00013690 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49735286 0.00007401 0.00004512 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.49261361 0.00000905 0.00006545 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45975681 -0.00012671 -0.00010417 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44969569 -0.00013682 -0.00015394 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44797737 -0.00004755 -0.00003351 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.44338573 -0.00007232 -0.00004468 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.42910412 0.00025264 0.00032487 0.00000008 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42683073 0.00014812 0.00016015 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.38077633 -0.00036781 -0.00051030 0.00000019 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.37745250 0.00028025 0.00032979 0.00000009 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.17799337 0.00026775 0.00020463 0.00000005 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.12948720 0.00004624 0.00003420 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.12862475 0.00060932 0.00041668 0.00000025 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.08016917 0.00042796 0.00020597 0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.86313838 -0.00024995 -0.00021405 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.84251854 0.00134116 0.00108738 0.00000146 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.83287434 0.00026911 0.00024466 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.79433932 0.00052990 0.00053150 0.00000028 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.77359444 -0.00331950 -0.00288557 0.00000958 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.77198834 0.00318696 0.00278918 0.00000889 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.76425743 0.00052563 0.00057522 0.00000030 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.70306569 0.00612403 0.00588215 0.00003602 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.53442531 -0.00020284 -0.00019931 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.52308049 -0.00012517 -0.00015480 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52241470 -0.00006950 -0.00009271 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.51767545 -0.00020722 -0.00023225 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.48481865 -0.00030707 -0.00033358 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47475753 0.00002439 -0.00003404 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.47303921 -0.00005971 -0.00000085 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.46844757 -0.00022493 -0.00027442 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.45416595 0.00056397 0.00073650 0.00000042 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45189257 -0.00059858 -0.00077701 0.00000047 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40583817 -0.00038146 -0.00067897 0.00000026 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.40251434 -0.00061858 -0.00096678 0.00000060 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.20305521 -0.00014371 -0.00011151 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.15454904 0.00027356 0.00015675 0.00000004 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.15368659 0.00065972 0.00049200 0.00000032 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.10523101 0.00150494 0.00088698 0.00000133 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.88204788 0.00060310 0.00041727 0.00000025 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.86142804 0.00276509 0.00219397 0.00000607 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.85178384 -0.00081822 -0.00059675 0.00000049 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.81324881 -0.00004664 -0.00010225 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.79250394 -0.00752322 -0.00662708 0.00004986 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.79089784 0.00028063 0.00019556 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.78316692 -0.00019198 -0.00028463 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.72197519 -0.00290835 -0.00273360 0.00000795 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.55333480 0.00046053 0.00045346 0.00000021 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.54198998 0.00028636 0.00035375 0.00000010 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.54132419 0.00020747 0.00019243 0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.53658495 0.00046969 0.00050579 0.00000024 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.50372815 0.00019421 0.00020762 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49366702 0.00047171 0.00056101 0.00000026 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49194871 -0.00081238 -0.00079429 0.00000065 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.48735706 0.00010021 0.00016775 0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47307545 0.00074505 0.00052718 0.00000039 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47080207 -0.00030053 -0.00029335 0.00000009 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42474766 0.00012075 0.00028822 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42142384 0.00032878 0.00049720 0.00000016 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.22196470 -0.00231694 -0.00201214 0.00000466 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.17345853 -0.00097811 -0.00078715 0.00000077 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.17259608 -0.00337891 -0.00280791 0.00000949 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.12414051 -0.00113972 -0.00076474 0.00000087 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.90928649 0.00093279 0.00073251 0.00000068 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.88866664 -0.00052736 -0.00040971 0.00000022 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.87902244 -0.00128017 -0.00103329 0.00000132 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.84048742 -0.00255519 -0.00221809 0.00000567 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.81974254 0.00098284 0.00087427 0.00000086 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.81813644 -0.00097156 -0.00077640 0.00000075 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.81040553 -0.00345975 -0.00307125 0.00001063 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.74921379 -0.00090323 -0.00080446 0.00000073 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.58057341 0.00026290 0.00028294 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.56922859 -0.00002142 -0.00003007 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.56856280 -0.00000545 0.00000127 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.56382355 0.00032042 0.00038724 0.00000012 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.53096675 0.00033714 0.00047227 0.00000016 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.52090563 -0.00008754 -0.00005408 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.51918731 0.00004677 0.00004359 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.51459567 0.00038065 0.00061427 0.00000023 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.50031406 -0.00032837 -0.00029500 0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.49804067 0.00005801 0.00010189 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.45198627 0.00016282 0.00036861 0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.44866244 -0.00007386 -0.00007388 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.24920331 0.00015364 0.00013745 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.20069714 -0.00038076 -0.00028071 0.00000011 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.19983469 0.00009131 0.00002563 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.15137911 -0.00125799 -0.00092751 0.00000117 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.93259918 0.00017848 0.00010867 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.91197934 0.00165409 0.00129277 0.00000214 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.90233514 -0.00029069 -0.00016811 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.86380011 -0.00002525 -0.00002601 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.84305524 -0.00446237 -0.00382184 0.00001705 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.84144914 0.00095146 0.00079440 0.00000076 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.83371822 -0.00013021 -0.00006624 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77252649 0.00071253 0.00066064 0.00000047 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.60388611 0.00007816 0.00004988 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.59254128 -0.00000931 -0.00000493 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.59187550 0.00003685 0.00003086 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.58713625 0.00017044 0.00010169 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.55427945 -0.00035307 -0.00030153 0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.54421833 -0.00002482 -0.00007356 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.54250001 -0.00040698 -0.00033231 0.00000014 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.53790836 -0.00021909 -0.00024037 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.52362675 0.00051246 0.00052560 0.00000027 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52135337 -0.00041406 -0.00040113 0.00000017 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.47529897 0.00012169 -0.00022159 -0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47197514 0.00000724 -0.00002761 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27251601 -0.00034258 -0.00028842 0.00000010 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.22400984 0.00097809 0.00091905 0.00000090 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22314738 -0.00039852 -0.00030737 0.00000012 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.17469181 0.00281362 0.00232055 0.00000653 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.10887658 0.00021895 0.00012225 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.08825674 0.00001146 0.00000448 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.07861254 -0.00032129 -0.00013568 0.00000004 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.04007751 0.00021627 0.00004653 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.01933264 0.00038845 0.00004084 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.01772654 0.00069773 0.00006947 0.00000005 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.00999562 0.00028557 0.00001534 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.05119611 -0.00008789 0.00002737 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.21983650 -0.00018039 0.00016998 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.007 0.23118132 -0.00008953 0.00008285 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23184711 0.00006392 -0.00005849 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.007 0.23658635 -0.00020556 0.00020120 -0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.007 0.26944315 -0.00014613 0.00015757 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.27950428 -0.00038637 0.00039251 -0.00000015 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28122259 -0.00028478 0.00028813 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.007 0.28581424 -0.00021094 0.00022028 -0.00000005 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.12675957 -0.00005702 -0.00006253 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.10613973 0.00000134 -0.00002301 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.09649553 0.00011489 0.00008412 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.05796050 0.00003227 -0.00000092 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.03721563 0.00044648 0.00009091 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.03560953 -0.00183110 -0.00039537 0.00000072 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.02787861 0.00003716 -0.00000157 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.03331312 0.00070153 -0.00014985 -0.00000011 VJTIM 2 Mu2.0009 In2.007 In1.008 0.20195351 0.00007245 -0.00011254 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21329833 0.00016401 -0.00016779 -0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21396412 0.00018473 -0.00015788 -0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.008 0.21870336 0.00001478 -0.00007967 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.25156016 -0.00004452 -0.00000284 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26162129 0.00030212 -0.00026738 -0.00000008 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26333960 -0.00029275 0.00027577 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.008 0.26793125 -0.00009902 0.00003326 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28221286 -0.00010494 0.00010380 -0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28448624 0.00029177 -0.00032876 -0.00000010 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.68930320 -0.00128279 -0.00116269 0.00000149 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.66868336 0.00010734 0.00012110 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.65903916 0.00179018 0.00166025 0.00000297 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.62050414 -0.00095920 -0.00092119 0.00000088 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.59975926 -0.00113856 -0.00113773 0.00000130 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.59815316 -0.00168755 -0.00166423 0.00000281 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59042225 -0.00132827 -0.00130332 0.00000173 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.52923051 0.00017022 0.00016580 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.36059013 0.00005819 0.00010168 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.34924531 0.00006356 0.00007346 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.34857952 -0.00007799 -0.00007361 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.34384027 -0.00006771 0.00002948 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.31098347 0.00015201 0.00017525 0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30092235 0.00048227 0.00057324 0.00000028 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.29920403 0.00033055 0.00037227 0.00000012 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.29461239 0.00017737 0.00024384 0.00000004 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28033078 0.00032127 0.00033501 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27805739 0.00042388 0.00042498 0.00000018 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23200299 0.00031347 0.00032279 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22867916 -0.00035162 -0.00035697 0.00000013 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.02922003 -0.00011824 -0.00002523 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01928614 -0.00087910 0.00010356 -0.00000009 VJTIM 2 Mu2.0023 In2.007 In1.009 0.02014859 0.00021336 -0.00002217 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06860417 -0.00021047 0.00009538 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.75334357 0.00041387 0.00040821 0.00000017 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.73272373 -0.00124754 -0.00107449 0.00000134 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.72307953 -0.00065358 -0.00065104 0.00000043 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.68454450 -0.00002680 0.00003410 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.66379963 -0.00197909 -0.00189570 0.00000375 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.66219353 0.00750666 0.00733465 0.00005506 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.65446261 -0.00001690 0.00006246 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.59327088 -0.00321953 -0.00333060 0.00001072 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.42463050 -0.00027963 -0.00032140 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.41328567 0.00000080 -0.00005853 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.41261988 0.00011119 0.00001879 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.40788064 -0.00006265 -0.00019268 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.37502384 -0.00021612 -0.00022720 0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36496272 -0.00047625 -0.00046949 0.00000022 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.36324440 0.00035811 0.00044224 0.00000016 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.35865275 -0.00013085 -0.00020586 0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34437114 0.00032604 0.00033241 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.34209776 -0.00053540 -0.00031544 0.00000017 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29604336 0.00034251 0.00028172 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.29271953 0.00015730 0.00033319 0.00000005 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.09326040 -0.00044599 -0.00019325 0.00000009 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.04475423 0.00348009 0.00085000 0.00000296 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.04389177 -0.00001799 0.00000187 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.010 0.00456380 0.00179664 -0.00004893 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.76684156 -0.00093575 -0.00082030 0.00000077 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.74622172 -0.00009354 -0.00008181 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.73657752 0.00129851 0.00116149 0.00000151 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.69804250 -0.00037751 -0.00036443 0.00000014 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.67729762 -0.00001974 -0.00003582 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.67569152 0.00060238 0.00055502 0.00000033 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.66796061 -0.00052408 -0.00051387 0.00000027 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.60676887 -0.00025023 -0.00025222 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.43812849 0.00000639 0.00003315 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42678366 0.00019684 0.00022663 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42611788 -0.00019457 -0.00023093 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.42137863 -0.00002082 0.00003375 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38852183 0.00006589 0.00009321 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.37846071 0.00035264 0.00040340 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37674239 0.00031915 0.00036678 0.00000012 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.37215074 0.00013732 0.00019508 0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.35786913 -0.00000944 -0.00001643 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35559575 -0.00004404 -0.00003190 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.30954135 -0.00002152 -0.00002545 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30621752 0.00004046 0.00005874 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.10675839 -0.00004103 -0.00001987 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.05825222 -0.00044469 -0.00013618 0.00000006 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.05738976 0.00042043 0.00012971 0.00000005 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.00893419 0.00006310 0.00000352 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.83137361 -0.00006550 -0.00006706 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.81075377 -0.00093455 -0.00079859 0.00000075 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.80110957 0.00015260 0.00014982 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.76257455 -0.00013709 -0.00015055 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.74182967 -0.00033037 -0.00030701 0.00000010 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.74022357 -0.00542522 -0.00492957 0.00002674 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.73249266 -0.00024204 -0.00026058 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.67130092 0.00374517 0.00353839 0.00001325 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.50266054 0.00000286 -0.00000676 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.49131572 -0.00004918 -0.00007680 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.49064993 -0.00012542 -0.00018145 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.48591068 0.00003741 0.00003103 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.45305388 -0.00006632 -0.00006128 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.44299276 0.00001066 0.00003864 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.44127444 0.00002085 0.00003577 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.43668280 -0.00006175 -0.00005415 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.42240119 0.00000992 0.00000035 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.42012780 -0.00012853 -0.00047565 0.00000006 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37407340 0.00001020 -0.00000203 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.37074957 0.00034096 0.00012006 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.17129044 -0.00052752 -0.00045785 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.12278427 0.00021632 0.00014128 0.00000003 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.12192182 -0.00049602 -0.00033351 0.00000017 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.07346624 0.00022136 0.00009176 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.85140611 -0.00113203 -0.00088718 0.00000100 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.83078627 -0.00015537 -0.00013441 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.82114207 0.00154571 0.00122932 0.00000190 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.78260704 -0.00020810 -0.00021877 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.76186217 0.00123937 0.00106602 0.00000132 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.76025607 0.00050176 0.00038902 0.00000020 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.75252515 -0.00029956 -0.00030827 0.00000009 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.69133342 0.00018411 0.00019367 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.52269304 -0.00018225 -0.00011924 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51134821 0.00019390 0.00024424 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.51068243 -0.00019033 -0.00021147 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.50594318 -0.00016024 -0.00008110 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.47308638 -0.00009250 -0.00006489 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46302526 0.00011121 0.00013947 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46130694 0.00017988 0.00021889 0.00000004 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.45671529 -0.00000705 0.00002539 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44243368 -0.00035451 -0.00037989 0.00000013 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.44016030 -0.00028541 -0.00033899 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39410590 -0.00032105 -0.00039193 0.00000013 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39078207 0.00029735 0.00032710 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.19132294 0.00053399 0.00046380 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.14281677 0.00028439 0.00025361 0.00000007 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.14195431 0.00078835 0.00056063 0.00000044 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.09349874 0.00050749 0.00027382 0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.87646795 0.00080984 0.00061748 0.00000050 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.85584811 -0.00238372 -0.00189058 0.00000451 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.84620391 -0.00104734 -0.00082188 0.00000086 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.80766888 0.00024342 0.00022133 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.78692401 0.00015852 0.00009946 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.78531791 -0.00678878 -0.00598415 0.00004063 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.77758699 0.00026935 0.00025849 0.00000007 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.71639526 0.00247724 0.00235631 0.00000584 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.54775488 -0.00025481 -0.00025300 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53641005 -0.00024438 -0.00023896 0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53574426 -0.00019431 -0.00025489 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.53100502 0.00001911 -0.00003115 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.49814822 -0.00041196 -0.00040963 0.00000017 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48808709 -0.00074934 -0.00072418 0.00000054 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48636878 0.00051669 0.00060655 0.00000031 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.48177713 -0.00035857 -0.00039579 0.00000014 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46749552 -0.00016892 -0.00016588 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46522214 0.00072703 0.00053490 0.00000039 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.41916773 -0.00023514 -0.00037372 0.00000009 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41584391 -0.00026217 -0.00045808 0.00000012 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.21638478 0.00212210 0.00179899 0.00000382 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.16787861 0.00280984 0.00224194 0.00000630 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.16701615 0.00135306 0.00109756 0.00000149 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.11856058 0.00110176 0.00072258 0.00000080 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.89537745 -0.00027163 -0.00023278 0.00000006 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.87475760 -0.00182191 -0.00159731 0.00000291 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.86511340 0.00043465 0.00039146 0.00000017 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.82657838 -0.00006974 -0.00007809 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.80583350 -0.00163423 -0.00145721 0.00000238 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.80422740 0.00186130 0.00162265 0.00000302 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.79649649 -0.00012374 -0.00014540 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.73530475 -0.00114017 -0.00102767 0.00000117 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.56666437 0.00034946 0.00031975 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55531955 -0.00030777 -0.00041983 0.00000013 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55465376 -0.00044529 -0.00056249 0.00000025 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.54991451 0.00019405 0.00026851 0.00000005 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.51705771 0.00027456 0.00025517 0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50699659 0.00047115 0.00040860 0.00000019 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50527827 -0.00048176 -0.00040958 0.00000020 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.50068663 0.00018090 0.00023237 0.00000004 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48640502 -0.00002682 -0.00016143 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48413163 -0.00007185 0.00006112 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43807723 -0.00014604 -0.00007138 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43475340 -0.00008234 0.00001831 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.23529427 -0.00321147 -0.00302468 0.00000971 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.18678810 -0.00261311 -0.00218105 0.00000570 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.18592565 -0.00311210 -0.00264626 0.00000824 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.13747007 -0.00136691 -0.00096165 0.00000131 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.92261605 -0.00217316 -0.00167189 0.00000363 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.90199621 0.00049075 0.00038623 0.00000019 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.89235201 0.00294958 0.00231270 0.00000682 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.85381699 -0.00080770 -0.00071863 0.00000058 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.83307211 0.00105125 0.00085890 0.00000090 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.83146601 0.00192684 0.00156839 0.00000302 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.82373510 -0.00111222 -0.00100435 0.00000112 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.76254336 -0.00035786 -0.00031436 0.00000011 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.59390298 0.00014026 0.00022091 0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.58255816 0.00050583 0.00046502 0.00000024 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.58189237 -0.00031282 -0.00028114 0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.57715312 0.00003156 0.00023948 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.54429632 0.00018237 0.00024995 0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.53423520 0.00043893 0.00040392 0.00000018 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.53251688 0.00041167 0.00045753 0.00000019 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.52792524 0.00021067 0.00037966 0.00000008 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.51364362 -0.00024698 -0.00027438 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.51137024 -0.00043043 -0.00042045 0.00000018 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.46531584 -0.00033349 -0.00029281 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.46199201 0.00036312 0.00042877 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.26253288 -0.00010905 -0.00006401 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.21402671 -0.00227513 -0.00196533 0.00000447 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.21316426 0.00064256 0.00056750 0.00000036 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.16470868 -0.00132479 -0.00102245 0.00000135 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.94592875 -0.00005414 -0.00003196 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.92530891 -0.00149398 -0.00123862 0.00000185 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.91566471 0.00014745 0.00007744 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.87712968 -0.00002118 -0.00002156 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.85638481 -0.00087292 -0.00075334 0.00000066 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.85477871 -0.00080020 -0.00067748 0.00000054 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.84704779 -0.00005783 -0.00003438 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.78585606 0.00028918 0.00026888 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.61721567 -0.00031812 -0.00023399 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.60587085 -0.00013358 -0.00008826 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.60520506 -0.00033614 -0.00037745 0.00000013 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.60046582 -0.00016298 -0.00018224 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.56760901 -0.00033885 -0.00026474 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.55754789 0.00041530 0.00059939 0.00000025 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.55582958 -0.00016168 -0.00007089 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.55123793 -0.00017330 -0.00019205 0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.53695632 -0.00012426 -0.00011571 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53468294 0.00005685 0.00002263 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.48862853 0.00010849 -0.00006127 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48530470 -0.00002503 -0.00004152 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.28584557 -0.00002453 0.00001034 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.23733940 0.00278667 0.00263878 0.00000735 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.23647695 0.00005759 0.00008266 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.18802137 0.00308037 0.00259843 0.00000800 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.14941238 0.00011919 0.00008492 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.12879254 -0.00000313 -0.00000361 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.11914834 -0.00016953 -0.00010125 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.08061331 -0.00006685 -0.00003024 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.05986844 0.00011141 0.00003496 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.05826234 0.00034289 0.00010888 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05053142 -0.00008134 -0.00002399 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01066031 0.00003938 -0.00000256 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.17930070 -0.00000763 0.00000790 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.19064552 -0.00005882 0.00004708 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.19131131 0.00003777 -0.00002966 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.19605055 0.00000671 -0.00000062 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.22890736 0.00014507 -0.00015570 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23896848 -0.00014819 0.00013970 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.007 0.24068679 -0.00005864 0.00005219 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.24527844 0.00016857 -0.00018614 -0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25956005 -0.00011643 0.00010922 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26183343 -0.00019129 0.00018099 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.16729537 -0.00003270 -0.00004841 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.14667553 0.00002527 0.00000213 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.13703133 0.00006552 0.00006840 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.09849630 -0.00003773 -0.00001338 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.07775143 0.00009078 0.00003834 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.07614533 -0.00112111 -0.00050134 0.00000056 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.06841441 -0.00004337 -0.00000989 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.00722268 -0.00025111 -0.00001166 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.16141771 0.00001972 -0.00002614 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.17276253 0.00008860 -0.00008044 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.17342832 0.00003667 -0.00003149 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.17816756 -0.00000266 -0.00001088 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.21102436 -0.00004482 0.00010376 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.22108549 0.00015015 -0.00012393 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.008 0.22280380 0.00001480 -0.00002395 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.22739545 0.00001600 0.00007082 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.24167706 -0.00010988 0.00010433 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.008 0.24395044 0.00018400 -0.00016770 -0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.008 0.29000485 -0.00001552 0.00002205 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.29332868 0.00006954 -0.00002557 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.72983900 -0.00077977 -0.00069095 0.00000054 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.70921916 0.00009334 0.00010027 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.69957496 0.00108984 0.00098517 0.00000107 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.66103994 0.00032912 0.00032693 0.00000011 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64029506 -0.00036444 -0.00035328 0.00000013 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.63868896 -0.00080061 -0.00075304 0.00000060 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.63095805 0.00042887 0.00044628 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.56976631 -0.00008191 -0.00008084 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.40112593 -0.00002237 -0.00001256 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.38978111 0.00005433 0.00005582 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.38911532 -0.00007191 -0.00006990 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.38437607 -0.00009580 -0.00009330 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.35151927 -0.00010846 -0.00016987 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34145815 0.00025432 0.00029257 0.00000007 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.33973983 0.00012059 0.00013716 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.33514819 -0.00000886 -0.00013952 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32086658 0.00031542 0.00030949 0.00000010 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31859319 0.00042578 0.00041692 0.00000018 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27253879 0.00002918 0.00002362 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26921496 -0.00007838 -0.00005710 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.06975583 -0.00001571 -0.00000641 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02124966 -0.00056776 -0.00005826 0.00000003 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02038721 0.00044351 0.00004570 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02806837 0.00051810 -0.00009406 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.79387937 0.00027204 0.00026125 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.77325953 -0.00087171 -0.00074763 0.00000065 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.76361533 -0.00040979 -0.00040818 0.00000017 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.72508030 0.00018490 0.00016400 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.70433543 -0.00000655 0.00001632 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.70272933 0.00481908 0.00462515 0.00002229 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.69499841 0.00025408 0.00023718 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.63380668 0.00120235 0.00122463 0.00000147 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.46516630 0.00000820 -0.00002212 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.45382147 0.00000885 -0.00003848 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.45315568 0.00004486 0.00002946 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.44841644 0.00011461 0.00008678 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.41555964 0.00034872 0.00038214 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.40549852 -0.00024820 -0.00021015 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.40378020 0.00022684 0.00011860 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.39918855 0.00015131 0.00027941 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.38490694 0.00028542 0.00028046 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.38263356 -0.00043469 -0.00042650 0.00000019 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.33657915 0.00017416 0.00020356 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.33325533 0.00026308 -0.00012808 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.13379620 -0.00003681 -0.00000776 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.08529003 0.00103583 0.00050259 0.00000052 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.08442757 0.00056379 0.00017049 0.00000010 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.03597200 -0.00369985 -0.00074009 0.00000274 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.80737736 -0.00053528 -0.00046193 0.00000025 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.78675752 -0.00003895 -0.00003394 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.77711332 0.00074274 0.00065217 0.00000048 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.73857829 0.00024980 0.00023261 0.00000006 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.71783342 0.00011597 0.00010682 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.71622732 0.00044639 0.00041454 0.00000019 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.70849640 0.00033123 0.00031573 0.00000010 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.64730467 0.00009455 0.00009237 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.47866429 -0.00004840 -0.00004605 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.46731946 0.00012667 0.00012513 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46665368 -0.00011396 -0.00011375 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.46191443 -0.00008639 -0.00009329 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42905763 -0.00004787 -0.00011292 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.41899651 0.00015129 0.00017009 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41727819 0.00009496 0.00009200 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.41268654 -0.00007538 -0.00018162 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.39840493 0.00001373 0.00001609 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39613155 -0.00001278 -0.00001190 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.35007715 -0.00008721 -0.00010342 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34675332 0.00012572 0.00011276 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.14729419 -0.00001329 -0.00000797 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.09878802 -0.00026845 -0.00011268 0.00000003 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.09792556 0.00021372 0.00008751 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.04946999 -0.00006860 -0.00002155 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.87190941 -0.00005942 -0.00005785 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.85128957 -0.00073344 -0.00061730 0.00000045 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.84164537 0.00013105 0.00012520 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.80311035 -0.00005059 -0.00006379 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.78236547 0.00041190 0.00039475 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.78075937 -0.00384580 -0.00345218 0.00001328 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.77302846 -0.00005210 -0.00007240 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.71183672 -0.00132548 -0.00124342 0.00000165 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.54319634 0.00001273 -0.00000214 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53185152 -0.00003276 -0.00005688 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.53118573 -0.00004304 -0.00005279 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.52644648 0.00003303 0.00001015 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.49358968 0.00003665 0.00004650 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48352856 -0.00000434 0.00001713 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.48181024 -0.00007212 -0.00014120 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.47721860 0.00000640 0.00000871 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46293699 -0.00003406 -0.00003234 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.46066360 -0.00022409 -0.00022726 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41460920 0.00000235 0.00000814 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41128537 -0.00059699 -0.00014580 0.00000009 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.21182624 0.00003808 0.00003201 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.16332007 0.00008518 0.00006729 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.16245762 0.00062213 0.00051443 0.00000032 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.11400204 -0.00032186 -0.00019135 0.00000006 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.89194191 -0.00067213 -0.00052735 0.00000035 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.87132207 -0.00003301 -0.00003787 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.86167787 0.00092134 0.00073156 0.00000067 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.82314284 0.00021376 0.00016283 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.80239797 0.00051008 0.00041146 0.00000021 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.80079187 0.00025554 0.00016990 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.79306095 0.00029042 0.00021936 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73186922 -0.00006108 -0.00006117 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.56322884 -0.00007531 -0.00005005 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.55188401 0.00015494 0.00014685 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.55121823 -0.00012797 -0.00009994 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.54647898 -0.00008654 -0.00006950 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.51362218 0.00012401 0.00005755 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.50356106 0.00002398 0.00004430 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.50184274 0.00005229 0.00006539 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.49725109 -0.00000024 -0.00006921 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.48296948 -0.00032421 -0.00030568 0.00000010 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48069610 -0.00028325 -0.00026420 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.43464170 -0.00023370 -0.00025997 0.00000006 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43131787 0.00026484 0.00032985 0.00000009 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.23185874 0.00008949 0.00007020 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.18335257 0.00009868 0.00009624 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.18249011 -0.00064315 -0.00053846 0.00000035 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.13403454 -0.00091785 -0.00066439 0.00000061 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.91700375 0.00048754 0.00036940 0.00000018 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.89638391 -0.00154563 -0.00122008 0.00000189 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.88673971 -0.00060969 -0.00047668 0.00000029 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.84820468 -0.00008500 -0.00009424 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.82745981 0.00103343 0.00085656 0.00000089 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.82585371 -0.00426072 -0.00368950 0.00001572 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.81812279 -0.00008622 -0.00011320 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.75693106 -0.00091823 -0.00084377 0.00000077 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.58829068 0.00009980 0.00005212 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.57694585 -0.00004910 -0.00004049 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.57628006 0.00001209 0.00000146 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.57154082 0.00026917 0.00020985 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.53868402 0.00046558 0.00044860 0.00000021 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.52862289 -0.00039201 -0.00033403 0.00000013 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.52690458 0.00002473 -0.00003176 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.52231293 0.00025590 0.00028338 0.00000007 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.50803132 -0.00030789 -0.00030974 0.00000010 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.50575794 0.00067649 0.00066516 0.00000045 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.45970353 -0.00011988 -0.00010577 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.45637971 0.00003782 0.00041385 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.25692058 0.00036800 0.00032140 0.00000012 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.20841441 0.00130511 0.00118222 0.00000154 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.20755195 -0.00164509 -0.00155782 0.00000256 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.15909638 -0.00279162 -0.00214738 0.00000599 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.93591325 -0.00026897 -0.00020538 0.00000006 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.91529340 -0.00167536 -0.00139613 0.00000234 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.90564920 0.00040411 0.00033446 0.00000014 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.86711418 0.00003589 0.00003981 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.84636930 0.00134534 0.00112732 0.00000152 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.84476320 0.00099399 0.00085615 0.00000085 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.83703229 0.00006613 0.00007212 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.77584055 0.00043369 0.00039349 0.00000017 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.60720017 -0.00003540 -0.00002092 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.59585535 -0.00027943 -0.00032464 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.59518956 -0.00027315 -0.00022633 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.59045031 -0.00010014 -0.00009428 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.55759351 -0.00040164 -0.00035971 0.00000014 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.54753239 0.00026485 0.00019281 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.54581407 -0.00030000 -0.00048974 0.00000015 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.54122243 -0.00020971 -0.00026751 0.00000006 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.52694082 -0.00017147 -0.00012577 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.52466743 0.00009547 0.00009536 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.47861303 -0.00010894 -0.00014006 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.47528920 0.00021478 0.00002988 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.27583007 -0.00004882 -0.00003779 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.22732390 -0.00082413 -0.00080911 0.00000067 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.22646145 0.00393063 0.00368815 0.00001450 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.17800587 0.00301671 0.00243557 0.00000735 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.96315185 -0.00132242 -0.00100927 0.00000133 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.94253201 0.00042559 0.00032609 0.00000014 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.93288781 0.00179637 0.00139754 0.00000251 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.89435279 0.00045410 0.00036289 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.87360791 0.00013867 0.00009211 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.87200181 0.00122505 0.00096915 0.00000119 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.86427090 0.00060362 0.00049144 0.00000030 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.80307916 0.00014338 0.00012282 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.63443878 -0.00007116 -0.00003476 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.62309396 0.00032654 0.00025847 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.62242817 -0.00017575 -0.00013849 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.61768892 -0.00013827 -0.00011398 0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.58483212 -0.00019043 -0.00032339 0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.57477100 0.00020914 0.00016666 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.57305268 0.00011729 0.00017355 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.56846104 -0.00009966 -0.00037450 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.55417942 -0.00014892 -0.00013100 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.55190604 -0.00037863 -0.00034819 0.00000013 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.50585164 -0.00025539 -0.00030874 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.50252781 0.00029023 0.00027227 0.00000008 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.30306868 -0.00023873 -0.00020696 0.00000005 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.25456251 -0.00057094 -0.00058374 0.00000033 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.25370006 0.00041084 0.00039645 0.00000016 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.20524448 0.00225682 0.00191669 0.00000433 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.98646455 -0.00005666 -0.00003420 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.96584470 -0.00120874 -0.00097081 0.00000117 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.95620051 0.00013209 0.00006853 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.91766548 0.00000759 0.00000253 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.89692061 0.00087517 0.00071460 0.00000063 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.89531451 -0.00062183 -0.00051702 0.00000032 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.88758359 0.00002225 0.00000730 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.82639186 -0.00010657 -0.00009424 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.65775147 -0.00006346 -0.00004546 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.64640665 -0.00012926 -0.00008500 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.64574086 -0.00023763 -0.00017813 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.64100161 -0.00006186 -0.00004853 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.60814481 0.00054501 0.00040738 0.00000022 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.59808369 0.00015169 0.00028493 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.59636538 -0.00000583 -0.00015477 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59177373 0.00028488 0.00028118 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.57749212 -0.00013889 -0.00013025 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57521874 0.00010972 0.00009709 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.52916433 -0.00005546 -0.00001488 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52584050 0.00004356 0.00008821 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.32638137 0.00042607 0.00036572 0.00000016 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.27787520 0.00028897 0.00037030 0.00000011 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.27701275 -0.00060343 -0.00061814 0.00000037 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.22855717 -0.00480551 -0.00440138 0.00002115 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.16580911 -0.00002666 -0.00001985 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.14518927 -0.00015139 -0.00011228 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.13554507 -0.00000045 0.00000108 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.09701005 0.00001575 0.00000794 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.07626517 -0.00065185 -0.00026040 0.00000017 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07465907 0.00070210 0.00027179 0.00000019 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.06692816 0.00000557 0.00000223 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00573642 0.00008135 0.00000271 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.16290396 -0.00001833 0.00001241 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17424878 -0.00008656 0.00005398 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17491457 -0.00009026 0.00005501 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.17965382 0.00001725 -0.00001559 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.21251062 -0.00001373 0.00001328 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.22257174 -0.00051099 0.00046772 -0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22429006 0.00047060 -0.00043333 -0.00000020 VJTIM 2 Mu2.0016 In2.009 In1.007 0.22888170 -0.00000946 0.00000994 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.007 0.24316332 0.00037815 -0.00035747 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24543670 -0.00043872 0.00041534 -0.00000018 VJTIM 2 Mu2.0019 In2.009 In1.007 0.29149110 0.00005338 -0.00005360 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29481493 0.00006384 -0.00006209 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.18369210 -0.00000998 0.00001038 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.16307226 -0.00002698 -0.00001644 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.15342806 0.00003004 -0.00000274 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.11489304 0.00001938 0.00001162 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.09414816 -0.00059605 -0.00029647 0.00000018 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.09254206 -0.00021455 -0.00008418 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.08481115 0.00001526 0.00000689 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02361941 -0.00002015 -0.00000294 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.14502097 0.00002829 -0.00001879 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15636579 0.00004468 -0.00003675 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15703158 -0.00008202 0.00004334 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.16177083 0.00002726 -0.00002228 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.19462763 -0.00001900 0.00001570 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20468875 0.00024170 -0.00019541 -0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.008 0.20640707 0.00040552 -0.00033736 -0.00000014 VJTIM 2 Mu2.0016 In2.009 In1.008 0.21099871 -0.00000084 0.00000145 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22528033 0.00034180 -0.00032391 -0.00000011 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22755371 0.00018794 -0.00016205 -0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.008 0.27360811 0.00007302 -0.00007294 -0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.008 0.27693194 -0.00005383 0.00005241 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.74623574 0.00004752 0.00003762 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.72561590 0.00048851 0.00044100 0.00000022 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.71597170 0.00001422 0.00001078 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.67743667 -0.00002861 -0.00002761 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.65669180 0.00180327 0.00172055 0.00000310 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65508570 -0.00176286 -0.00166129 0.00000293 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.64735478 0.00000119 -0.00000092 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58616305 -0.00006629 -0.00007172 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.41752266 0.00000696 0.00000230 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40617784 -0.00010319 -0.00009650 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40551205 -0.00013250 -0.00014579 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.40077281 -0.00007882 -0.00009159 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.36791601 0.00002363 0.00002948 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.35785488 0.00078864 0.00091870 0.00000072 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.35613657 -0.00070995 -0.00081022 0.00000058 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35154492 0.00002552 0.00003082 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.33726331 -0.00087045 -0.00094153 0.00000082 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33498993 0.00090701 0.00097363 0.00000088 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.28893552 -0.00017212 -0.00015812 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28561169 -0.00016949 -0.00014868 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.08615256 -0.00002686 -0.00001463 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.03764639 -0.00090514 -0.00018612 0.00000017 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.03678394 -0.00079698 -0.00015551 0.00000012 VJTIM 2 Mu2.0024 In2.009 In1.009 0.01167164 0.00036579 -0.00002206 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.81027611 0.00030714 0.00020517 0.00000006 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.78965626 0.00021519 0.00016687 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.78001206 -0.00048424 -0.00033568 0.00000016 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.74147704 -0.00007779 -0.00007404 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.72073216 0.00179165 0.00160136 0.00000287 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.71912606 0.00069508 0.00056206 0.00000039 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.71139515 -0.00006042 -0.00006184 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.65020341 0.00013649 0.00013359 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.48156303 0.00016340 0.00014093 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.47021821 -0.00011293 -0.00012181 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46955242 -0.00001590 -0.00000767 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.46481317 0.00028063 0.00024817 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.43195637 -0.00002085 -0.00000983 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.42189525 -0.00040854 -0.00046196 0.00000019 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.42017693 -0.00068538 -0.00074759 0.00000051 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.41558529 -0.00006522 -0.00005698 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.40130368 -0.00086418 -0.00092770 0.00000080 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39903029 -0.00059315 -0.00063440 0.00000038 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.35297589 -0.00019696 -0.00019834 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.34965206 0.00013690 0.00015154 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.15019293 0.00004342 0.00003646 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.10168676 0.00034613 0.00016803 0.00000006 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.10082431 -0.00082158 -0.00040446 0.00000033 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.05236873 0.00014107 0.00003735 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.82377410 0.00007378 0.00006171 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.80315425 0.00061971 0.00049162 0.00000030 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.79351005 -0.00005493 -0.00004942 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.75497503 0.00002690 0.00002402 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.73423015 -0.00032869 -0.00026144 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.73262405 0.00038106 0.00030752 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.72489314 0.00003593 0.00003292 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.66370140 -0.00006980 -0.00009008 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.49506102 0.00004785 0.00004603 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48371620 0.00011614 0.00009630 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48305041 0.00013352 0.00011933 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.47831116 -0.00002250 -0.00002641 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.44545436 0.00001268 0.00001858 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43539324 0.00057388 0.00066079 0.00000038 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43367493 -0.00063892 -0.00073387 0.00000047 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.42908328 0.00001647 0.00002202 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41480167 0.00006460 0.00007857 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41252829 -0.00011327 -0.00013038 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36647388 0.00003930 0.00004948 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36315005 0.00003903 0.00004989 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.16369092 -0.00065170 -0.00044124 0.00000029 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.11518475 -0.00065338 -0.00037628 0.00000025 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.11432230 -0.00070966 -0.00040367 0.00000029 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.06586672 0.00031554 0.00010592 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.88830615 0.00014852 0.00009051 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.86768631 0.00019405 0.00014033 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.85804211 -0.00021142 -0.00013489 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.81950708 -0.00003255 -0.00001656 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.79876221 -0.00000689 0.00001583 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.79715611 0.00078733 0.00069138 0.00000054 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.78942519 -0.00003837 -0.00001971 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.72823346 -0.00012531 -0.00011369 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.55959307 0.00008435 0.00006161 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54824825 -0.00009659 -0.00005747 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54758246 0.00010990 0.00008851 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.54284322 0.00010706 0.00007772 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50998642 -0.00000059 -0.00000080 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.49992529 0.00003202 0.00002625 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49820698 -0.00010528 -0.00011685 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.49361533 0.00000034 0.00000055 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.47933372 -0.00001690 -0.00002315 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47706034 -0.00015735 -0.00015405 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43100593 0.00000253 0.00000318 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42768210 0.00004952 0.00003828 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.22822297 -0.00007112 -0.00005575 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.17971680 -0.00002390 -0.00002063 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.17885435 -0.00014950 -0.00012019 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.13039878 0.00003956 0.00002474 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.90833865 0.00014912 0.00011588 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.88771880 0.00083693 0.00051364 0.00000043 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.87807460 -0.00019212 -0.00015346 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.83953958 0.00008297 0.00007066 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.81879470 -0.00211202 -0.00173852 0.00000367 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.81718860 0.00157626 0.00129572 0.00000204 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.80945769 0.00007527 0.00006557 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.74826595 0.00015461 0.00014644 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.57962557 0.00008136 0.00008177 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56828075 -0.00005982 0.00000518 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56761496 0.00008191 0.00015568 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.56287571 0.00004752 0.00004946 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.53001891 -0.00000455 -0.00000186 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51995779 0.00032719 0.00033757 0.00000011 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51823947 -0.00042892 -0.00046479 0.00000020 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.51364783 0.00000497 0.00000813 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.49936622 0.00099142 0.00103911 0.00000103 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49709283 -0.00075729 -0.00079425 0.00000060 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45103843 0.00021163 0.00021471 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44771460 0.00013085 0.00012508 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.24825547 -0.00072890 -0.00063988 0.00000047 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.19974930 -0.00035803 -0.00030268 0.00000011 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.19888685 -0.00046365 -0.00040204 0.00000019 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.15043127 0.00024137 0.00017084 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.93340049 0.00081872 0.00053333 0.00000044 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.91278064 0.00035331 0.00025499 0.00000009 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.90313644 -0.00115545 -0.00077194 0.00000089 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.86460142 0.00000249 0.00000279 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.84385654 -0.00151101 -0.00120784 0.00000183 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.84225044 -0.00125139 -0.00097277 0.00000122 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.83451953 -0.00000922 -0.00000690 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.77332779 -0.00013017 -0.00011701 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.60468741 0.00043256 0.00038344 0.00000017 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59334259 -0.00045495 -0.00048685 0.00000022 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59267680 0.00037584 0.00040751 0.00000015 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.58793755 0.00061947 0.00055504 0.00000034 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.55508075 -0.00006984 -0.00005312 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54501963 -0.00053902 -0.00058236 0.00000031 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.54330131 -0.00073398 -0.00078922 0.00000058 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.53870967 -0.00011062 -0.00009313 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52442806 0.00072835 0.00075452 0.00000055 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.52215467 0.00080989 0.00085097 0.00000069 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47610027 0.00013491 0.00013832 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.47277644 -0.00013741 -0.00014082 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.27331731 -0.00012372 -0.00011321 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.22481114 0.00064876 0.00056708 0.00000037 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.22394869 -0.00092536 -0.00083666 0.00000077 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.17549311 0.00008647 0.00006909 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.95230998 -0.00024713 -0.00015208 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.93169014 0.00018938 0.00015044 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.92204594 0.00035550 0.00022363 0.00000008 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.88351091 0.00002613 0.00002126 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.86276604 -0.00034190 -0.00026989 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.86115994 0.00004964 0.00002872 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.85342902 0.00002173 0.00001960 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.79223729 0.00006771 0.00005949 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.62359691 -0.00014444 -0.00012264 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.61225208 0.00027448 0.00024544 0.00000007 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.61158629 -0.00011301 -0.00006909 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.60684705 -0.00021040 -0.00018347 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.57399025 0.00003121 0.00002353 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56392913 0.00020257 0.00022145 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.56221081 0.00026282 0.00027403 0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.55761916 0.00004895 0.00004168 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54333755 0.00019634 0.00020759 0.00000004 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.54106417 -0.00009646 -0.00010177 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49500977 0.00004291 0.00004009 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49168594 0.00000184 0.00000430 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.29222681 0.00004430 0.00005222 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.24372064 -0.00016841 -0.00014755 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.24285818 0.00026649 0.00024546 0.00000007 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.19440261 -0.00006852 -0.00005612 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.97954859 0.00004637 0.00004863 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.95892874 0.00090157 0.00055430 0.00000050 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.94928455 -0.00001197 -0.00004005 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.91074952 0.00009051 0.00007353 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.89000465 -0.00149166 -0.00116078 0.00000173 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.88839855 0.00173748 0.00133936 0.00000233 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.88066763 0.00009755 0.00008023 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.81947590 0.00014536 0.00013063 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.65083551 0.00000355 0.00000202 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.63949069 0.00035405 0.00030499 0.00000011 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.63882490 0.00024056 0.00023642 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.63408565 -0.00010182 -0.00009245 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.60122885 0.00003009 0.00003439 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.59116773 0.00077963 0.00081896 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.58944942 -0.00078159 -0.00083920 0.00000066 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.58485777 0.00003277 0.00003594 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.57057616 0.00067262 0.00068456 0.00000046 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.56830278 -0.00087383 -0.00087624 0.00000077 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.52224837 0.00017243 0.00017327 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.51892454 0.00016538 0.00016364 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.31946541 -0.00112084 -0.00104759 0.00000117 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.27095924 -0.00071204 -0.00070297 0.00000050 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.27009679 -0.00070664 -0.00073637 0.00000052 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.22164121 0.00024900 0.00022019 0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.00286128 0.00004157 0.00004217 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.98224144 0.00037092 0.00025227 0.00000009 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.97259724 -0.00003044 -0.00003083 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.93406222 0.00001493 0.00001064 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.91331734 -0.00041658 -0.00032358 0.00000013 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.91171124 -0.00001350 -0.00000279 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.90398033 0.00001499 0.00001061 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.84278859 -0.00000171 -0.00000058 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.67414821 0.00004870 0.00005558 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.66280339 -0.00005571 -0.00001560 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.66213760 0.00016021 0.00010422 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.65739835 0.00000683 0.00001788 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.62454155 -0.00001089 -0.00000939 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.61448043 0.00033594 0.00032505 0.00000011 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.61276211 -0.00010350 -0.00010786 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.60817047 0.00000133 0.00000119 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.59388885 0.00022384 0.00021820 0.00000005 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59161547 0.00005351 0.00004307 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.54556107 0.00005748 0.00006547 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54223724 -0.00000326 -0.00000273 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.34277811 -0.00024246 -0.00023223 0.00000006 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.29427194 -0.00046941 -0.00049131 0.00000023 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.29340949 -0.00011429 -0.00011587 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.24495391 0.00017438 0.00015914 0.00000003 ATVX 1 Mu1.0001 Se1.024 -0.22630943 0.00000387 0.00000447 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.21609740 0.00000173 0.00000138 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.16874009 0.00000156 0.00000061 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.16313577 0.00000258 0.00000271 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.15381539 0.00000033 0.00000030 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.15309283 0.00000201 0.00000201 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.10103756 0.00000507 0.00000299 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.09611733 -0.00000132 -0.00000119 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.07208891 -0.00000060 -0.00000027 0.00000000 ATVX 1 Mu1.0010 Se1.024 -0.02796082 -0.00000201 -0.00000050 0.00000000 ATVX 1 Mu1.0011 Se1.024 -0.00184978 0.00000018 0.00000000 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.01530138 -0.00000225 0.00000027 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.04020161 -0.00000181 0.00000075 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.06258853 0.00000296 -0.00000137 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.06671547 0.00000060 -0.00000057 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.06957554 -0.00000682 0.00000267 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.07237737 0.00000341 -0.00000184 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.08267016 -0.00000123 0.00000121 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.09473430 -0.00000194 0.00000012 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0.00011844 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.004 In1.017 0.27597882 -0.00001217 0.00000890 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.004 In1.017 0.28988920 0.00017825 -0.00015919 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.004 In1.017 0.29631717 0.00000811 0.00000210 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.012 0.29005182 -0.00005713 0.00007679 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.013 0.27001932 -0.00018504 0.00025535 -0.00000005 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.013 0.28392970 0.00005800 -0.00010718 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.013 0.29035767 -0.00024505 0.00033755 -0.00000008 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.014 0.24495748 0.00018228 -0.00022876 -0.00000004 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.014 0.25886786 -0.00054328 0.00068780 -0.00000037 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.014 0.26529583 0.00021581 -0.00028734 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.014 0.27628659 0.00001846 -0.00003698 0.00000000 VJAIP 1 Mu1.0002 Se2.015 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0.00069244 -0.00000037 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.016 0.23013849 -0.00007575 0.00012839 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.016 0.24404886 -0.00001319 -0.00000669 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.005 In1.016 0.25047683 -0.00010240 0.00017862 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.005 In1.016 0.27931787 0.00014101 -0.00025942 -0.00000004 VJAIP 1 Mu1.0002 Se2.016 In2.005 In1.016 0.29322825 -0.00007289 0.00010392 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.005 In1.016 0.29965622 0.00017547 -0.00033465 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.17549668 -0.00005378 0.00005992 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.017 0.18940706 -0.00038988 0.00043108 -0.00000017 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.017 0.19583503 -0.00007942 0.00008494 -0.00000001 VJAIP 1 Mu1.0004 Se2.014 In2.005 In1.017 0.25993394 -0.00000993 0.00001090 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.20682579 0.00000721 -0.00000474 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.017 0.22073617 -0.00012377 0.00017164 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.005 In1.017 0.22716414 0.00000683 -0.00000920 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.005 In1.017 0.29126305 0.00004991 -0.00006454 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.005 In1.017 0.25600517 -0.00003721 0.00004591 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.005 In1.017 0.26991555 0.00021341 -0.00035940 -0.00000008 VJAIP 1 Mu1.0003 Se2.016 In2.005 In1.017 0.27634352 -0.00003426 0.00004180 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.005 In1.017 0.28195902 0.00000187 -0.00000705 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.005 In1.017 0.29586940 -0.00009312 0.00010351 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.011 0.29730789 -0.00053606 0.00069683 -0.00000037 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.012 0.23277584 -0.00019119 0.00022833 -0.00000004 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.012 0.24668622 -0.00059018 0.00070571 -0.00000042 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.012 0.25311419 -0.00024177 0.00030849 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.012 0.26410495 -0.00002678 0.00003928 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.012 0.27801533 -0.00026312 0.00031095 -0.00000008 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.012 0.28444329 -0.00003048 0.00004844 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.013 0.21274334 -0.00065305 0.00074750 -0.00000049 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.013 0.22665372 -0.00023595 0.00027771 -0.00000007 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.013 0.23308169 -0.00080600 0.00098840 -0.00000080 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.013 0.29718060 0.00126152 -0.00160180 -0.00000202 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.013 0.24407245 -0.00054544 0.00065892 -0.00000036 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.013 0.25798283 -0.00012958 0.00016678 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.013 0.26441080 -0.00064436 0.00082316 -0.00000053 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.013 0.29325183 -0.00032215 0.00047326 -0.00000015 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.18768150 -0.00064591 0.00067910 -0.00000044 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.014 0.20159188 -0.00073693 0.00082233 -0.00000061 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.014 0.20801985 -0.00083673 0.00095578 -0.00000080 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.014 0.27211876 0.00129979 -0.00157421 -0.00000205 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.21901061 -0.00055680 0.00064328 -0.00000036 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.014 0.23292099 -0.00038709 0.00046230 -0.00000018 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.014 0.23934896 -0.00064149 0.00079831 -0.00000051 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.014 0.26818999 -0.00003135 0.00003345 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.014 0.28210037 -0.00026986 0.00043996 -0.00000012 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.014 0.28852834 -0.00005765 0.00009423 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.014 0.29414384 -0.00037314 0.00047270 -0.00000018 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.16877201 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Mu1.0002 Se2.017 In2.006 In1.015 0.28914472 -0.00042352 0.00058493 -0.00000025 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.015 0.29557269 -0.00005465 0.00006291 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.14153340 -0.00062030 0.00053470 -0.00000033 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.15544378 -0.00013119 0.00012958 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.16187175 -0.00074344 0.00073041 -0.00000054 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.016 0.22597066 0.00074646 -0.00087595 -0.00000065 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.17286251 -0.00059689 0.00058399 -0.00000035 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.016 0.18677289 -0.00009207 0.00010346 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.19320086 -0.00068796 0.00073980 -0.00000051 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.016 0.25729977 0.00087712 -0.00104980 -0.00000092 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.22204189 -0.00042522 0.00057236 -0.00000024 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.016 0.23595227 0.00011766 -0.00016507 -0.00000002 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.016 0.24238024 -0.00052648 0.00076991 -0.00000041 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.016 0.24799573 -0.00013851 0.00018077 -0.00000003 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.016 0.26190611 -0.00014878 0.00020226 -0.00000003 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.016 0.26833408 -0.00015746 0.00024487 -0.00000004 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.016 0.27478711 0.00079621 -0.00104716 -0.00000083 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.016 0.28869748 0.00020552 -0.00028556 -0.00000006 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.016 0.29512545 0.00095131 -0.00129103 -0.00000123 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.016 0.28225292 0.00002248 -0.00002762 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.016 0.29616330 0.00009295 -0.00013282 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.016 0.29017895 -0.00004907 0.00008130 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.11822070 -0.00017968 0.00014024 -0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.13213108 -0.00074296 0.00060686 -0.00000045 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.13855905 -0.00025063 0.00022589 -0.00000006 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.017 0.20265797 0.00041587 -0.00044638 -0.00000019 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.14954981 -0.00010805 0.00009796 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.017 0.16346019 -0.00041260 0.00038585 -0.00000016 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.017 0.16988816 -0.00014830 0.00015908 -0.00000002 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.017 0.23398707 0.00017799 -0.00019965 -0.00000004 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.19872919 0.00019906 -0.00020767 -0.00000004 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.017 0.21263957 -0.00013608 0.00024231 -0.00000003 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.017 0.21906754 0.00019720 -0.00021200 -0.00000004 VJAIP 1 Mu1.0004 Se2.016 In2.006 In1.017 0.28316646 -0.00017861 0.00018587 -0.00000003 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.017 0.22468304 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Mu1.0001 Se2.021 In2.006 In1.017 0.29066963 0.00003593 -0.00006057 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.010 0.29747632 -0.00005669 0.00006664 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.28397832 -0.00031009 0.00039147 -0.00000012 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.011 0.29788870 -0.00013714 0.00018918 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.21944627 -0.00012706 0.00014854 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.23335665 -0.00047075 0.00055355 -0.00000026 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.012 0.23978462 -0.00016350 0.00020693 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.25077538 -0.00000893 0.00001239 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.26468576 0.00001069 -0.00001439 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.012 0.27111373 -0.00001297 0.00001800 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.012 0.29995476 -0.00004043 0.00004440 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.19941377 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Mu1.0002 Se2.022 In2.009 In1.016 0.27787894 -0.00018552 0.00022856 -0.00000004 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.016 0.28430691 0.00034338 -0.00044256 -0.00000015 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.016 0.26811720 0.00004060 -0.00005112 0.00000000 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.016 0.28202758 -0.00083165 0.00109165 -0.00000091 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.016 0.28845555 0.00012330 -0.00014396 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.04795860 0.00003987 -0.00001320 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.06186898 0.00070668 -0.00028943 -0.00000020 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.06829695 0.00004374 -0.00002201 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.017 0.13239586 -0.00003884 0.00003420 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.07928771 0.00001206 -0.00000600 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.09319809 -0.00018857 0.00011108 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.09962606 0.00002722 -0.00001601 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.16372497 -0.00008848 0.00007577 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.12846709 0.00001509 -0.00000509 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.14237747 -0.00086856 0.00073434 -0.00000064 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.14880544 0.00002254 -0.00001148 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.21290436 -0.00013576 0.00015413 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.15442094 0.00003628 -0.00003417 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.16833132 0.00041699 -0.00040803 -0.00000017 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.17475929 0.00004173 -0.00004735 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.23885820 -0.00000991 0.00001896 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.18121231 -0.00001298 0.00002155 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.19512269 -0.00093678 0.00099593 -0.00000093 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.20155066 -0.00001151 0.00002273 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.26564957 0.00003140 -0.00004076 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.18867812 -0.00001622 0.00002435 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.20258850 -0.00089638 0.00098768 -0.00000089 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.20901647 -0.00008437 0.00009569 -0.00000001 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.27311538 0.00023424 -0.00028623 -0.00000007 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.19660415 0.00000875 -0.00001508 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.21051453 0.00074443 -0.00078157 -0.00000058 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.21694250 0.00002094 -0.00002655 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.28104141 0.00005580 -0.00006812 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.22040753 0.00002234 -0.00001848 0.00000000 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.23431790 -0.00078941 0.00092358 -0.00000073 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.24074587 0.00002300 -0.00001615 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.24065587 0.00002551 -0.00003323 0.00000000 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.25456625 0.00124854 -0.00151372 -0.00000189 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.26099421 0.00011478 -0.00014635 -0.00000002 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.24480451 -0.00005057 0.00007158 0.00000000 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.25871489 -0.00114426 0.00143160 -0.00000164 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.26514286 -0.00006716 0.00009996 -0.00000001 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.28463182 -0.00000624 0.00001566 0.00000000 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.29854220 -0.00082394 0.00105942 -0.00000087 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.017 0.29145265 0.00002701 -0.00004409 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.28971350 -0.00003341 0.00003807 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.27080400 -0.00004883 0.00007202 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.29782779 -0.00012122 0.00017756 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.24356540 -0.00006697 0.00005695 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.27058918 -0.00010153 0.00013648 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.28129532 0.00011281 -0.00014153 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.22025270 -0.00004863 0.00005584 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.28917438 -0.00010621 0.00012109 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.24727649 -0.00005559 0.00007087 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25798262 -0.00014041 0.00015010 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27960148 0.00006719 -0.00009869 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.29016998 0.00016241 -0.00021182 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.26565481 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Mu2.0002 Se1.024 In2.005 In1.015 0.27057265 0.00111834 -0.00143892 -0.00000161 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.22867476 0.00005435 -0.00007267 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.29759644 0.00043256 -0.00052103 -0.00000023 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.23938090 0.00032811 -0.00038518 -0.00000013 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26099975 0.00001109 -0.00001138 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27156825 -0.00005781 0.00007162 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29767548 -0.00012272 0.00016458 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.17441237 0.00026911 -0.00027246 -0.00000007 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.24333405 0.00090745 -0.00117492 -0.00000107 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.20143615 0.00010567 -0.00012111 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.27035783 -0.00028465 0.00043069 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.21214229 0.00010026 -0.00010577 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.28106397 0.00044232 -0.00053474 -0.00000024 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.23376114 -0.00027185 0.00031966 -0.00000009 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.24432965 0.00009311 -0.00009201 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.27043687 -0.00019460 0.00024879 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.28509980 -0.00034883 0.00045947 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.29608164 -0.00005753 0.00005537 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.15109967 0.00003535 -0.00003180 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.22002135 0.00036072 -0.00042332 -0.00000015 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.17812346 0.00001440 -0.00001522 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.24704513 0.00002676 -0.00003585 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.18882960 0.00010239 -0.00010166 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.25775127 0.00025853 -0.00039841 -0.00000010 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.21044845 -0.00000585 0.00000830 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.27937013 -0.00010376 0.00009370 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.22101695 -0.00008498 0.00009485 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.28993863 -0.00036500 0.00038265 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.24712417 -0.00004858 0.00006193 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.26178710 -0.00006711 0.00008250 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.27276894 0.00004925 -0.00007557 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.29507340 -0.00000433 0.00000423 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.28640887 0.00004665 -0.00006565 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.27291088 -0.00081859 0.00104492 -0.00000086 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.29993466 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Mu2.0002 Se1.026 In2.006 In1.013 0.29499793 -0.00125962 0.00160410 -0.00000202 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.24769511 0.00045767 -0.00058320 -0.00000027 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.25826361 0.00016801 -0.00021253 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.28437083 0.00017885 -0.00021940 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.29903376 0.00055991 -0.00072942 -0.00000041 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.16328449 -0.00018438 0.00018509 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.23220617 0.00108123 -0.00123329 -0.00000133 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.19030828 0.00003809 -0.00003480 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.25922995 0.00017714 -0.00024183 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.20101442 0.00064211 -0.00071955 -0.00000046 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.26993609 -0.00119176 0.00146122 -0.00000174 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.22263327 0.00019127 -0.00022856 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.29155495 -0.00150391 0.00190054 -0.00000286 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.23320177 0.00024683 -0.00028142 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.25930899 0.00010586 -0.00014357 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.27397192 0.00022562 -0.00031765 -0.00000007 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.28495376 -0.00027248 0.00042748 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.14437500 0.00036217 -0.00031943 -0.00000012 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.21329668 0.00012152 -0.00011553 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.17139878 -0.00010324 0.00009719 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.24032046 0.00044876 -0.00050735 -0.00000023 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.18210492 -0.00066406 0.00068466 -0.00000045 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.25102660 0.00080325 -0.00089660 -0.00000072 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.20372377 -0.00051702 0.00057737 -0.00000030 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.27264545 -0.00029266 0.00033968 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.21429228 -0.00013050 0.00012424 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.28321395 -0.00069988 0.00093204 -0.00000065 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.24039950 -0.00024400 0.00030746 -0.00000008 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.25506243 -0.00017098 0.00021190 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.26604427 -0.00053708 0.00069242 -0.00000037 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.28834872 -0.00011247 0.00022484 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.11713639 -0.00036485 0.00025576 -0.00000009 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.18605807 0.00099714 -0.00096125 -0.00000096 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.14416017 -0.00006515 0.00006043 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.21308185 0.00037932 -0.00047259 -0.00000018 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.15486631 0.00027430 -0.00025467 -0.00000007 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.22378799 -0.00080292 0.00091850 -0.00000074 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.17648517 0.00062421 -0.00065039 -0.00000041 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.24540684 -0.00151530 0.00183331 -0.00000278 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.18705367 0.00012584 -0.00013025 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.25597535 -0.00074968 0.00087845 -0.00000066 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.21316089 0.00029088 -0.00030908 -0.00000009 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.28208257 -0.00091178 0.00108854 -0.00000099 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.22782382 0.00049128 -0.00057495 -0.00000028 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.29674550 -0.00152719 0.00196296 -0.00000300 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.23880566 0.00024380 -0.00031626 -0.00000008 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.26111011 0.00004740 -0.00008119 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.27359845 0.00087487 -0.00120551 -0.00000105 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.28475150 -0.00078013 0.00102500 -0.00000080 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.28960891 -0.00103697 0.00137945 -0.00000143 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.09382370 0.00006628 -0.00004019 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.16274537 0.00029643 -0.00026372 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.12084748 -0.00003735 0.00002440 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.18976916 0.00016160 -0.00016350 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.13155362 -0.00018977 0.00014205 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.20047530 0.00019149 -0.00014423 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.15317247 -0.00007722 0.00006376 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.22209415 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Mu2.0001 Se1.035 In2.006 In1.017 0.26629622 0.00006498 -0.00005369 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27722417 0.00006294 -0.00004805 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28996360 -0.00011951 0.00015982 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.27307931 -0.00005317 0.00004329 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.25958131 0.00103749 -0.00124728 -0.00000129 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.28660510 0.00020391 -0.00023736 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.29731124 0.00016042 -0.00022009 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.19504926 0.00006758 -0.00006431 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.26397094 0.00081248 -0.00102598 -0.00000083 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.22207305 0.00008437 -0.00011041 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.29099472 0.00031071 -0.00039403 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.23277919 0.00043960 -0.00052492 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.25439804 -0.00003496 0.00006069 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.26496654 0.00014480 -0.00023323 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.29107376 -0.00008609 0.00010935 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.17501677 -0.00002636 0.00004300 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.24393844 -0.00062362 0.00076938 -0.00000048 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.20204055 0.00053757 -0.00058234 -0.00000031 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.27096223 -0.00030295 0.00035207 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.21274669 0.00026454 -0.00029956 -0.00000008 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.28166837 -0.00006412 0.00009325 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.23436554 -0.00037483 0.00047005 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.24493404 0.00016523 -0.00019931 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.27104127 -0.00010431 0.00011731 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.28570420 -0.00051315 0.00063501 -0.00000033 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.29668603 -0.00057533 0.00074264 -0.00000043 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.14995493 -0.00035385 0.00031987 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.21887660 0.00007241 -0.00009587 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.17697871 -0.00018711 0.00020766 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.24590039 -0.00002976 0.00002055 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.18768485 -0.00117195 0.00123459 -0.00000145 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.25660653 0.00007124 -0.00007464 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.20930370 0.00064588 -0.00071176 -0.00000046 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.27822538 -0.00011830 0.00016941 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.21987220 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Mu2.0001 Se1.027 In2.007 In1.015 0.19039421 -0.00003855 0.00005128 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.25931588 0.00000733 -0.00000439 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.20096271 -0.00010016 0.00014274 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.26988439 -0.00005624 0.00009593 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.22706993 0.00013273 -0.00014854 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.29599161 0.00018133 -0.00023011 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.24173286 -0.00003495 0.00007167 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.25271470 0.00047092 -0.00060000 -0.00000028 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.27501915 0.00008613 -0.00022781 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.28750749 -0.00033458 0.00047071 -0.00000016 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.29866054 -0.00077865 0.00100436 -0.00000078 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.10380682 0.00026879 -0.00015419 -0.00000004 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.17272850 -0.00025448 0.00027674 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.13083061 0.00026714 -0.00022725 -0.00000006 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.19975228 -0.00002380 -0.00000568 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.14153675 0.00044022 -0.00038995 -0.00000017 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.21045842 -0.00002643 0.00002618 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.16315560 -0.00062404 0.00060805 -0.00000038 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.23207728 0.00009781 -0.00009087 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.17372410 0.00059464 -0.00058993 -0.00000035 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.24264578 -0.00025752 0.00030578 -0.00000008 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.016 0.19983132 -0.00025923 0.00024358 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.016 0.26875300 0.00022704 -0.00030396 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.016 0.21449425 -0.00053293 0.00059285 -0.00000032 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.016 0.28341593 0.00010419 -0.00012213 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.016 0.22547609 -0.00051392 0.00062537 -0.00000032 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.016 0.29439777 0.00053130 -0.00062449 -0.00000033 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.24778055 -0.00009122 0.00010668 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.26026889 -0.00069492 0.00096583 -0.00000067 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.27142194 -0.00043950 0.00057338 -0.00000025 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.27627935 0.00083952 -0.00110769 -0.00000093 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.28720729 -0.00041328 0.00055686 -0.00000023 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.29994672 0.00035523 -0.00045622 -0.00000016 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.08049413 0.00001595 -0.00000593 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.14941581 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Se1.030 In2.007 In1.017 0.26010324 -0.00007131 0.00010097 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.017 0.20216340 0.00014545 -0.00021627 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.017 0.27108508 0.00004437 -0.00009269 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.017 0.22446785 0.00012050 -0.00015384 -0.00000002 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.017 0.29338953 0.00000173 -0.00001018 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23695619 -0.00005133 0.00007793 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24810924 -0.00018481 0.00019901 -0.00000004 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25296665 0.00015981 -0.00019696 -0.00000003 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.26389460 0.00006011 -0.00011169 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27663403 0.00011894 -0.00015101 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.29048625 0.00010177 -0.00010932 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.29472426 0.00022541 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Se1.032 In2.009 In1.014 0.23699611 0.00015455 -0.00018278 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.24948445 0.00114707 -0.00139564 -0.00000160 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.26063750 0.00037068 -0.00047499 -0.00000018 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.26549492 -0.00192151 0.00240546 -0.00000462 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.27642286 0.00014189 -0.00017251 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.28916229 -0.00002500 0.00006477 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.07411290 0.00000130 -0.00000246 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.14303457 -0.00032714 0.00028590 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.10113668 -0.00050210 0.00031775 -0.00000016 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.17005836 -0.00036293 0.00037125 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.11184282 -0.00078615 0.00054569 -0.00000043 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.18076450 -0.00002219 0.00001019 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.13346167 0.00011777 -0.00009058 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.20238335 0.00031267 -0.00034438 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.14403017 0.00082614 -0.00071471 -0.00000059 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.21295185 0.00020414 -0.00020802 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.17013740 0.00023261 -0.00022095 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.23905907 0.00030820 -0.00037580 -0.00000012 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.18480033 0.00073182 -0.00073702 -0.00000054 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.25372200 0.00080565 -0.00100662 -0.00000081 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19578217 -0.00175118 0.00185558 -0.00000325 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.26470384 -0.00020649 0.00024521 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21808662 0.00021319 -0.00022901 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.28700830 -0.00001011 0.00000997 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.23057496 -0.00021339 0.00025315 -0.00000005 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.29949664 0.00031351 -0.00038970 -0.00000012 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.24172801 0.00140859 -0.00166916 -0.00000235 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24658542 -0.00072979 0.00087467 -0.00000064 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.25751337 -0.00007219 0.00015884 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.27025280 -0.00124129 0.00151317 -0.00000188 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.28410502 -0.00082804 0.00105919 -0.00000088 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.28834303 0.00068571 -0.00086040 -0.00000059 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.04687429 0.00004411 -0.00001418 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.11579597 0.00006930 -0.00005224 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.07389807 0.00012309 -0.00006052 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.14281975 -0.00007643 0.00005879 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.08460421 0.00085062 -0.00047423 -0.00000040 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.15352589 -0.00061358 0.00053653 -0.00000033 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.10622306 -0.00011356 0.00007069 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.17514474 -0.00000943 0.00001220 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.11679157 0.00041715 -0.00029962 -0.00000012 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.18571324 0.00041137 -0.00041013 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.14289879 0.00000959 -0.00000942 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.21182047 -0.00001267 0.00002010 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.15756172 -0.00025204 0.00023429 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.22648340 0.00011630 -0.00011724 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.16854356 0.00032494 -0.00031156 -0.00000010 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.23746524 -0.00078182 0.00087984 -0.00000069 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.19084801 -0.00019503 0.00018619 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.25976969 0.00016611 -0.00019419 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.20333635 -0.00010844 0.00010596 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.27225803 -0.00007332 0.00008437 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.21448940 -0.00131404 0.00148919 -0.00000196 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.28341108 0.00086962 -0.00106918 -0.00000093 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21934681 0.00055621 -0.00064070 -0.00000036 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.28826849 -0.00042135 0.00053105 -0.00000022 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.23027476 -0.00068167 0.00075642 -0.00000052 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.29919644 0.00016577 -0.00016581 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.24301419 0.00011934 -0.00014803 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.25686641 0.00006427 -0.00010890 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.26110442 0.00026708 -0.00032148 -0.00000009 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27763818 -0.00036380 0.00047704 -0.00000017 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.29837313 0.00087423 -0.00112158 -0.00000098 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02356159 -0.00005423 0.00000853 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09248327 -0.00015693 0.00009512 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.05058538 -0.00012072 0.00004010 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11950705 -0.00020098 0.00015477 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06129152 -0.00030055 0.00011952 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.13021319 -0.00009777 0.00006606 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08291037 0.00019284 -0.00010468 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.15183205 0.00014989 -0.00013498 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09347887 0.00037489 -0.00022442 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.16240055 0.00015588 -0.00013181 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11958609 0.00011671 -0.00008671 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18850777 0.00016001 -0.00017050 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13424902 0.00037534 -0.00030180 -0.00000011 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20317070 0.00042000 -0.00046362 -0.00000019 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14523086 -0.00076028 0.00065458 -0.00000050 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21415254 -0.00021435 0.00022192 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16753532 0.00027438 -0.00026461 -0.00000007 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23645699 0.00000691 -0.00000693 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18002366 0.00013048 -0.00013512 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24894533 0.00012849 -0.00014706 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19117671 0.00052629 -0.00054394 -0.00000029 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26009838 0.00007425 -0.00007709 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19603412 -0.00056688 0.00061103 -0.00000035 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26495579 -0.00023893 0.00026365 -0.00000006 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20696206 0.00010654 -0.00007912 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27588374 0.00000545 0.00000716 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21970149 -0.00042277 0.00046949 -0.00000020 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28862317 -0.00050710 0.00064385 -0.00000033 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23355371 -0.00035250 0.00040970 -0.00000014 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23779172 0.00003030 -0.00003183 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25432549 0.00053996 -0.00064836 -0.00000035 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27506044 -0.00008764 0.00012011 -0.00000001 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29953471 0.00008200 -0.00011234 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29257628 -0.00023240 0.00037358 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.27254379 -0.00010227 0.00016217 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.25251129 -0.00029257 0.00038384 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.28384040 -0.00021988 0.00029526 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.24748195 0.00013249 -0.00016972 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.27881105 0.00011886 -0.00015313 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.22744945 -0.00022635 0.00025784 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.29637113 0.00110706 -0.00140040 -0.00000155 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.25877856 -0.00012952 0.00016085 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.20238761 -0.00005197 0.00006649 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.27130929 0.00070593 -0.00085944 -0.00000061 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.23371672 -0.00016984 0.00020539 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.28289610 -0.00030424 0.00042226 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.29310450 0.00007083 -0.00010127 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22857245 0.00039767 -0.00049088 -0.00000020 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29749413 0.00042329 -0.00057204 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.25990156 -0.00000870 -0.00001062 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.20853995 0.00032524 -0.00036195 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.27746163 0.00027281 -0.00031834 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23986906 0.00039607 -0.00047598 -0.00000019 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.28904844 0.00040086 -0.00053324 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18347811 0.00025225 -0.00026112 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25239979 0.00037033 -0.00044479 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21480722 0.00032525 -0.00037162 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.28372890 -0.00019557 0.00023739 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.26398661 0.00013948 -0.00018566 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.28994045 0.00019533 -0.00025254 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.16456862 0.00034406 -0.00032702 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.23349030 0.00021100 -0.00024582 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.19589773 -0.00040105 0.00044243 -0.00000018 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.26481940 0.00002166 -0.00000158 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.24507711 -0.00085754 0.00103925 -0.00000089 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.27103095 0.00021646 -0.00028783 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.29782232 -0.00052006 0.00066354 -0.00000035 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.27936389 -0.00013360 0.00016819 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.26586590 -0.00001923 0.00001433 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.29719500 -0.00009948 0.00011727 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.20133384 -0.00001803 0.00002309 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.27025552 0.00044223 -0.00057264 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.23266295 0.00002706 -0.00001447 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.28184233 -0.00005511 0.00009201 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.18130135 -0.00026179 0.00027869 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.25022302 0.00069615 -0.00082173 -0.00000057 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.21263045 -0.00034341 0.00040765 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.28155213 0.00099624 -0.00121205 -0.00000121 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.26180984 -0.00023616 0.00031034 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.28776368 0.00007653 -0.00010985 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.15623951 -0.00034229 0.00031967 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.22516119 0.00071340 -0.00082554 -0.00000059 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.18756862 -0.00017179 0.00018015 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.25649029 0.00074310 -0.00088011 -0.00000065 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.23674800 0.00008661 -0.00010667 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.26270184 -0.00026970 0.00036243 -0.00000010 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.28949321 0.00047055 -0.00061488 -0.00000029 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.29695903 -0.00010602 0.00014330 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.13733001 0.00013294 -0.00011722 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.20625169 0.00015026 -0.00015260 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.16865912 0.00049037 -0.00048117 -0.00000024 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.23758080 -0.00017954 0.00020875 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.21783850 0.00039027 -0.00045198 -0.00000018 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.28676018 -0.00055564 0.00067906 -0.00000038 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.24379235 0.00000135 -0.00002022 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.27058372 -0.00016851 0.00021934 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.27804953 0.00037756 -0.00048911 -0.00000018 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.28597556 0.00014928 -0.00019221 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.11009140 -0.00011693 0.00008906 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.17901308 0.00033820 -0.00034158 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.14142051 -0.00033474 0.00029210 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.21034219 0.00061708 -0.00065933 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.19059990 -0.00029623 0.00033010 -0.00000010 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.25952157 0.00025255 -0.00032660 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.21655374 -0.00000422 0.00000127 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.28547542 0.00004032 -0.00009486 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.24334511 0.00011156 -0.00014099 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.25081092 -0.00000680 0.00000952 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.25873696 -0.00008089 0.00010773 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.28254033 -0.00035078 0.00045222 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25605119 0.00008589 -0.00010340 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.28738030 -0.00009614 0.00012384 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.24255320 -0.00003259 0.00004398 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.27388231 -0.00003917 0.00005083 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17802115 0.00017652 -0.00018527 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24694283 0.00026152 -0.00031559 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20935026 0.00000392 -0.00000555 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27827193 0.00004560 -0.00005797 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25852964 0.00004227 -0.00006421 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28448348 0.00001635 -0.00002041 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15798865 0.00006344 -0.00005462 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22691033 0.00029153 -0.00033333 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18931776 0.00008386 -0.00008267 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25823944 0.00018440 -0.00021421 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23849714 0.00013139 -0.00015923 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.26445099 -0.00002672 0.00003035 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.29124236 -0.00007638 0.00008690 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29870817 0.00009641 -0.00013092 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13292681 0.00005525 -0.00004135 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20184849 0.00032189 -0.00034572 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16425592 0.00006778 -0.00006203 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23317760 0.00015744 -0.00017551 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21343530 0.00003165 -0.00003348 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28235698 -0.00028306 0.00032499 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23938915 0.00005322 -0.00006596 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26618052 -0.00002294 0.00001749 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27364633 0.00000920 -0.00001416 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.28157236 -0.00000655 0.00001086 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11401732 0.00025416 -0.00018377 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18293899 0.00016442 -0.00016714 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14534642 -0.00008697 0.00007914 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21426810 0.00004165 -0.00003590 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19452581 -0.00046873 0.00049372 -0.00000023 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26344749 -0.00016432 0.00017497 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.22047965 0.00014267 -0.00017288 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28940133 0.00007524 -0.00010698 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24727102 -0.00040204 0.00048257 -0.00000019 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25473683 -0.00046325 0.00056367 -0.00000026 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26266287 0.00030076 -0.00034835 -0.00000010 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28646624 -0.00042951 0.00054297 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08677871 0.00001124 -0.00000648 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15570039 0.00017701 -0.00016033 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.11810782 0.00009378 -0.00006681 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.18702950 0.00016310 -0.00016372 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.16728720 0.00016569 -0.00016134 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23620888 -0.00023838 0.00026549 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.19324104 -0.00000141 -0.00000240 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.26216272 0.00004342 -0.00006340 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.22003242 0.00002397 -0.00003179 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.28895409 -0.00026835 0.00034451 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22749823 0.00013349 -0.00015639 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29641991 -0.00019153 0.00024101 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.23542426 -0.00011553 0.00012817 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.25922763 0.00015907 -0.00019356 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.27947597 -0.00028986 0.00036547 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.28362462 -0.00000397 -0.00000300 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06346601 0.00007384 -0.00003076 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.13238769 0.00010467 -0.00008412 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09479512 0.00000403 -0.00000207 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.16371680 0.00002747 -0.00002030 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14397450 -0.00014284 0.00012223 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.21289618 -0.00005111 0.00004333 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16992835 0.00003845 -0.00003998 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23885003 0.00004151 -0.00005354 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19671972 -0.00012616 0.00013172 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26564140 -0.00015072 0.00018315 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20418553 -0.00012284 0.00013276 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.27310721 -0.00008092 0.00009649 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.21211156 0.00013869 -0.00014789 -0.00000002 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.28103324 0.00005034 -0.00004777 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23591494 -0.00006304 0.00006995 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25616328 0.00026505 -0.00031995 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.26031192 -0.00014957 0.00018734 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25687387 -0.00028895 0.00039842 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28820298 -0.00007398 0.00014677 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19959789 -0.00096992 0.00108526 -0.00000105 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26851957 0.00277838 -0.00338298 -0.00000940 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23092700 -0.00063706 0.00075722 -0.00000048 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29984868 0.00186430 -0.00227632 -0.00000424 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28010638 -0.00069994 0.00106966 -0.00000075 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24354430 0.00111922 -0.00138415 -0.00000155 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27487341 0.00003287 -0.00010804 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18626832 0.00003994 -0.00002942 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25519000 0.00081547 -0.00092998 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21759743 0.00022675 -0.00025734 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28651911 0.00003946 0.00003593 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26677681 0.00072814 -0.00104291 -0.00000076 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29273066 -0.00041389 0.00058596 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17293876 0.00103095 -0.00099329 -0.00000102 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.24186043 -0.00023114 0.00030812 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20426786 -0.00076244 0.00090232 -0.00000069 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.27318954 0.00010775 -0.00007496 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25344725 -0.00172820 0.00213746 -0.00000369 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27940109 0.00091137 -0.00131241 -0.00000120 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27216153 -0.00013004 0.00009920 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20300850 0.00064609 -0.00072941 -0.00000047 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27193018 0.00031192 -0.00046407 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23433761 -0.00001576 -0.00002613 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28351699 -0.00029261 0.00046965 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14573252 0.00021271 -0.00019602 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21465420 -0.00031570 0.00039744 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17706163 0.00035554 -0.00037289 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24598331 -0.00068512 0.00083434 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22624101 0.00048273 -0.00070542 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29516269 -0.00015563 0.00038852 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25219486 -0.00008624 0.00010625 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27898623 -0.00027521 0.00038304 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28645204 -0.00005593 0.00006410 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29437807 -0.00029532 0.00033040 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13240296 0.00074690 -0.00058257 -0.00000044 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20132463 -0.00027162 0.00031143 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16373206 -0.00061547 0.00063825 -0.00000039 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23265374 0.00012344 -0.00012665 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21291145 -0.00128011 0.00151805 -0.00000194 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28183312 0.00010839 -0.00008749 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23886529 0.00063371 -0.00083929 -0.00000053 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26565666 -0.00139944 0.00170151 -0.00000238 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27312247 0.00071969 -0.00089267 -0.00000064 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28104851 0.00065986 -0.00073871 -0.00000049 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09186716 0.00019672 -0.00010090 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16078883 -0.00000593 -0.00000494 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12319626 -0.00027496 0.00022765 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19211794 0.00013312 -0.00013857 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17237565 -0.00060140 0.00066354 -0.00000040 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24129733 0.00009804 -0.00015090 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19832949 0.00011183 -0.00012603 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26725117 -0.00002166 0.00002294 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22512086 -0.00045551 0.00050849 -0.00000023 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29404254 -0.00001845 0.00002993 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23258667 0.00026303 -0.00030264 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24051271 0.00036756 -0.00038302 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26431608 -0.00011410 0.00014373 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28456442 -0.00033853 0.00042248 -0.00000014 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28871306 -0.00045853 0.00061297 -0.00000028 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25576480 -0.00035781 0.00042965 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28709390 0.00034952 -0.00042069 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18661177 0.00025290 -0.00025376 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25553344 -0.00031768 0.00037608 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21794087 -0.00012553 0.00012382 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28686255 0.00005023 -0.00004479 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26712026 -0.00017977 0.00021688 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29307410 0.00008753 -0.00011600 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12933579 -0.00057043 0.00046706 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19825747 -0.00089116 0.00089752 -0.00000080 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16066490 -0.00057076 0.00053681 -0.00000031 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22958657 0.00065861 -0.00073924 -0.00000049 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20984428 -0.00017920 0.00023028 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27876596 0.00098322 -0.00118781 -0.00000117 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23579812 -0.00021398 0.00026336 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26258949 0.00080451 -0.00101514 -0.00000082 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27005531 -0.00061169 0.00079035 -0.00000048 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27798134 -0.00009936 0.00012342 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11600622 0.00091651 -0.00066087 -0.00000061 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18492790 -0.00008853 0.00009057 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14733533 -0.00090655 0.00079009 -0.00000072 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21625701 -0.00010980 0.00010397 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19651471 -0.00176679 0.00187175 -0.00000331 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26543639 -0.00009779 0.00012853 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22246856 0.00047368 -0.00052414 -0.00000025 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29139023 -0.00000952 0.00002830 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24925993 -0.00169898 0.00204916 -0.00000348 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25672574 0.00177897 -0.00216416 -0.00000385 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26465177 0.00068146 -0.00077085 -0.00000053 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28845514 -0.00151273 0.00193705 -0.00000293 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07547042 0.00056345 -0.00027889 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14439210 0.00012744 -0.00009942 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10679953 -0.00029656 0.00019576 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17572121 -0.00017458 0.00016055 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15597891 -0.00092439 0.00082784 -0.00000077 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22490059 -0.00023655 0.00026235 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18193276 0.00026693 -0.00026386 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25085443 0.00009066 -0.00009956 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20872413 -0.00107131 0.00118455 -0.00000127 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27764581 -0.00008252 0.00009014 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21618994 0.00093953 -0.00106387 -0.00000100 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28511162 -0.00026548 0.00033010 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22411597 0.00068562 -0.00074071 -0.00000051 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29303765 0.00013089 -0.00015262 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24791934 -0.00056688 0.00068286 -0.00000039 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26816769 -0.00105763 0.00132005 -0.00000140 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27231633 -0.00080119 0.00101310 -0.00000081 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05907369 0.00140123 -0.00054248 -0.00000076 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12799536 0.00016923 -0.00013295 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.09040279 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Mu2.0002 Se1.025 In2.009 In1.015 0.17005836 -0.00015750 0.00015004 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.11184282 -0.00055219 0.00037586 -0.00000021 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.015 0.18076450 -0.00025104 0.00024451 -0.00000006 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.13346167 -0.00007457 0.00005435 0.00000000 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.015 0.20238335 0.00011275 -0.00012032 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.14403017 0.00001379 -0.00000138 0.00000000 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.015 0.21295185 0.00017925 -0.00019186 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.17013740 -0.00020083 0.00019248 -0.00000004 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.015 0.23905907 0.00010697 -0.00012464 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.18480033 -0.00019252 0.00019067 -0.00000004 VJAIM 2 Mu2.0002 Se1.030 In2.009 In1.015 0.25372200 0.00017542 -0.00020668 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19578217 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Mu2.0001 Se1.024 In2.009 In1.016 0.04687429 -0.00007175 0.00002191 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.11579597 0.00000521 -0.00000254 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.07389807 0.00000696 -0.00000481 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.016 0.14281975 -0.00018622 0.00015028 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.016 0.08460421 -0.00038681 0.00020167 -0.00000008 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.016 0.15352589 -0.00092595 0.00079173 -0.00000073 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.016 0.10622306 0.00011947 -0.00007624 -0.00000001 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.016 0.17514474 0.00006033 -0.00005839 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.016 0.11679157 -0.00128325 0.00092195 -0.00000118 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.016 0.18571324 0.00071594 -0.00070817 -0.00000051 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.016 0.14289879 -0.00008174 0.00007048 -0.00000001 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.016 0.21182047 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Mu2.0002 Se1.035 In2.009 In1.016 0.28826849 -0.00086353 0.00105978 -0.00000092 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.23027476 0.00097828 -0.00111776 -0.00000109 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.016 0.29919644 0.00004175 -0.00005383 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.24301419 0.00054675 -0.00064599 -0.00000035 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.25686641 0.00048358 -0.00058641 -0.00000028 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.26110442 -0.00046865 0.00055630 -0.00000026 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27763818 -0.00086248 0.00108928 -0.00000094 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.29837313 -0.00084202 0.00106384 -0.00000090 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02356159 0.00009111 -0.00001415 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09248327 -0.00002174 0.00001206 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.05058538 0.00001928 -0.00000550 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11950705 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Mu2.0002 Se1.031 In2.009 In1.017 0.21415254 -0.00039321 0.00042317 -0.00000017 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16753532 -0.00032555 0.00029997 -0.00000010 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23645699 0.00008263 -0.00008980 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18002366 -0.00023580 0.00024492 -0.00000006 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24894533 0.00001370 -0.00001945 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19117671 0.00009809 -0.00008867 -0.00000001 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26009838 0.00037768 -0.00043973 -0.00000017 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19603412 0.00033225 -0.00037471 -0.00000012 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26495579 -0.00025727 0.00030629 -0.00000008 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20696206 -0.00011334 0.00013918 -0.00000002 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27588374 0.00007405 -0.00009136 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21970149 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Mu2.0001 Se2.015 In1.014 In1.013 0.25877856 -0.00011669 0.00015742 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.29310450 -0.00018889 0.00024122 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22857245 -0.00028826 0.00033768 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29749413 0.00014377 -0.00016765 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.25990156 -0.00005833 0.00006610 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.20853995 -0.00069120 0.00075191 -0.00000052 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.27746163 0.00024448 -0.00029758 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23986906 -0.00033559 0.00038620 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.28904844 0.00007212 -0.00008870 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18347811 -0.00065709 0.00066788 -0.00000044 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25239979 0.00028948 -0.00032572 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21480722 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Mu2.0002 Se2.014 In1.016 In1.013 0.25022302 -0.00021121 0.00024148 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.21263045 -0.00011149 0.00013615 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.28155213 0.00043023 -0.00051945 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.26180984 -0.00003322 0.00005100 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.28776368 -0.00001016 0.00000500 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.15623951 0.00022197 -0.00019914 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.22516119 -0.00024602 0.00027982 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.18756862 0.00010180 -0.00010916 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.25649029 0.00027488 -0.00030892 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.23674800 -0.00001993 0.00002288 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.26270184 0.00014285 -0.00016625 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.28949321 -0.00019108 0.00023739 -0.00000005 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.29695903 -0.00006552 0.00007933 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.13733001 0.00041101 -0.00033542 -0.00000014 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.20625169 -0.00027245 0.00029028 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.16865912 0.00048467 -0.00046262 -0.00000022 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.23758080 0.00052420 -0.00060115 -0.00000032 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.21783850 -0.00010691 0.00012044 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.28676018 0.00096512 -0.00118211 -0.00000114 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.24379235 0.00010769 -0.00013243 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.27058372 -0.00061372 0.00076781 -0.00000047 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.27804953 -0.00036358 0.00046721 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.28597556 0.00021007 -0.00026559 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25605119 -0.00014112 0.00016095 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.28738030 0.00012876 -0.00015541 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.24255320 -0.00008371 0.00009725 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.27388231 -0.00003671 0.00004384 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17802115 -0.00003709 0.00003216 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24694283 0.00007955 -0.00008798 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20935026 -0.00000880 0.00001406 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27827193 -0.00003363 0.00004162 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25852964 -0.00010681 0.00012283 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28448348 0.00006269 -0.00008528 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15798865 -0.00027824 0.00024992 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22691033 0.00004980 -0.00006134 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18931776 -0.00018772 0.00019430 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25823944 -0.00003503 0.00003007 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23849714 0.00006050 -0.00007350 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.26445099 -0.00002659 0.00003212 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.29124236 0.00043219 -0.00054549 -0.00000024 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29870817 0.00016991 -0.00022243 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13292681 -0.00025794 0.00020766 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20184849 0.00008927 -0.00009309 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16425592 -0.00012577 0.00011153 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23317760 -0.00002537 0.00002444 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21343530 0.00008124 -0.00008782 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28235698 -0.00038209 0.00046133 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23938915 -0.00017217 0.00020484 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26618052 0.00030836 -0.00038579 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27364633 0.00014316 -0.00018286 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.28157236 -0.00013990 0.00017164 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11401732 0.00011531 -0.00008363 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18293899 -0.00009924 0.00009461 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14534642 0.00018102 -0.00015644 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21426810 0.00013845 -0.00015022 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19452581 -0.00011209 0.00012509 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26344749 0.00014211 -0.00016360 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.22047965 0.00004497 -0.00005333 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28940133 -0.00006490 0.00008527 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24727102 -0.00023860 0.00029965 -0.00000007 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25473683 -0.00008405 0.00011013 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26266287 0.00041586 -0.00051245 -0.00000021 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28646624 0.00016466 -0.00020359 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08677871 -0.00018674 0.00010137 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15570039 0.00011019 -0.00009926 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.11810782 -0.00024609 0.00017845 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.18702950 -0.00010247 0.00009404 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.16728720 0.00008148 -0.00007843 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23620888 -0.00051986 0.00059125 -0.00000031 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.19324104 -0.00005059 0.00005251 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.26216272 0.00012424 -0.00015486 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.22003242 0.00030877 -0.00034824 -0.00000011 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.28895409 -0.00027780 0.00034765 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22749823 0.00015616 -0.00018268 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29641991 -0.00034581 0.00042981 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.23542426 -0.00032397 0.00037978 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.25922763 -0.00021077 0.00025332 -0.00000005 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.27947597 -0.00040087 0.00051474 -0.00000021 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.28362462 0.00032687 -0.00040928 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25687387 0.00075986 -0.00092999 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28820298 0.00038204 -0.00050978 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24354430 -0.00075700 0.00093069 -0.00000070 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27487341 -0.00038324 0.00051095 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18626832 -0.00099662 0.00099849 -0.00000100 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25519000 0.00095001 -0.00108220 -0.00000103 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21759743 -0.00018766 0.00015587 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28651911 0.00022593 -0.00025446 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26677681 -0.00036046 0.00049094 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29273066 -0.00053149 0.00073698 -0.00000039 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27216153 0.00002366 0.00000920 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20300850 -0.00058170 0.00065612 -0.00000038 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27193018 0.00067809 -0.00080283 -0.00000054 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23433761 -0.00038356 0.00047092 -0.00000018 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28351699 -0.00006228 -0.00000466 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14573252 -0.00056784 0.00048682 -0.00000028 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21465420 0.00065393 -0.00068354 -0.00000045 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17706163 0.00019307 -0.00021915 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24598331 -0.00029809 0.00034448 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22624101 -0.00021471 0.00027321 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29516269 0.00013011 -0.00012382 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25219486 -0.00011314 0.00015632 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27898623 0.00069153 -0.00089024 -0.00000062 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28645204 0.00013524 -0.00017268 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29437807 0.00021278 -0.00025462 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13240296 -0.00008540 0.00006214 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20132463 0.00009490 -0.00009339 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16373206 -0.00014075 0.00010122 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23265374 0.00017544 -0.00021208 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21291145 -0.00017458 0.00020158 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28183312 0.00007162 -0.00007158 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23886529 -0.00026394 0.00030644 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26565666 0.00007494 -0.00011143 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27312247 0.00010286 -0.00013386 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28104851 0.00063104 -0.00079137 -0.00000050 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25576480 0.00075740 -0.00093678 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28709390 -0.00066538 0.00084184 -0.00000056 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18661177 -0.00024989 0.00028534 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25553344 -0.00045169 0.00051515 -0.00000023 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21794087 0.00003250 -0.00005373 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28686255 0.00020295 -0.00024183 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26712026 -0.00032342 0.00037985 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29307410 0.00007675 -0.00007671 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12933579 0.00114242 -0.00088150 -0.00000101 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19825747 -0.00145361 0.00146349 -0.00000213 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16066490 0.00064448 -0.00059373 -0.00000038 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22958657 0.00090161 -0.00098684 -0.00000089 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20984428 -0.00026129 0.00027283 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27876596 0.00159532 -0.00192977 -0.00000308 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23579812 0.00060410 -0.00070285 -0.00000042 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26258949 -0.00144470 0.00177322 -0.00000256 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27005531 -0.00082234 0.00105630 -0.00000087 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27798134 0.00027838 -0.00033900 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11600622 0.00057766 -0.00040594 -0.00000023 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18492790 0.00000937 -0.00000834 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14733533 -0.00002907 0.00001748 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21625701 0.00000372 -0.00000342 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19651471 0.00009406 -0.00009218 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26543639 0.00011001 -0.00013380 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22246856 0.00042685 -0.00047373 -0.00000020 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29139023 -0.00002423 0.00003392 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24925993 -0.00031490 0.00037878 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25672574 -0.00029609 0.00035814 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26465177 0.00042450 -0.00052019 -0.00000022 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28845514 -0.00013400 0.00015330 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07547042 0.00012199 -0.00005536 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14439210 0.00025843 -0.00020786 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10679953 -0.00025729 0.00016972 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17572121 -0.00015401 0.00014239 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15597891 0.00018968 -0.00017361 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22490059 -0.00027815 0.00030474 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18193276 0.00015669 -0.00014692 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25085443 0.00015668 -0.00018601 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20872413 0.00022297 -0.00025694 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27764581 -0.00028426 0.00033589 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21618994 -0.00003531 0.00002512 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28511162 -0.00039121 0.00047697 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22411597 -0.00040112 0.00046693 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29303765 0.00020955 -0.00025525 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24791934 -0.00036218 0.00042389 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26816769 0.00068170 -0.00083188 -0.00000057 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27231633 -0.00012538 0.00013853 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9924 1.9913 1.9901 1.9898 1.9890 1.9889 1.9876 1.9873 1 FE1 1s 0.0341 0.4123 -0.0303 0.0182 0.0604 -0.0689 0.0374 0.0033 0.0051 -0.0534 2 FE1 1s 0.0601 0.7240 -0.0499 0.0310 0.1131 -0.1278 0.0669 0.0063 0.0091 -0.0986 3 FE1 1s 0.0377 0.4866 -0.0231 0.0417 0.0979 -0.0992 0.0643 -0.0066 0.0015 -0.0990 4 FE1 1s 0.0150 0.0181 -0.0538 0.0340 -0.0461 0.0002 -0.0374 0.0382 0.0215 -0.0684 5 FE1 1s -0.0210 0.0075 -0.0462 -0.1087 -0.0178 0.1115 0.0956 -0.0325 -0.0418 0.1726 6 FE1 1s 0.0062 -0.0103 -0.0173 0.0116 0.0353 -0.0177 -0.0190 0.0122 -0.0063 -0.0707 7 FE1 2px 0.0000 -0.0014 -0.0272 -0.0049 0.0421 0.0277 -0.0237 -0.0442 -0.0529 0.0294 8 FE1 2px 0.0000 -0.0093 -0.1783 -0.0323 0.2764 0.1821 -0.1564 -0.2914 -0.3507 0.1954 9 FE1 2px 0.0001 -0.0040 -0.0822 -0.0134 0.1474 0.1005 -0.0842 -0.1596 -0.1817 0.1107 10 FE1 2px -0.0004 0.0029 0.0079 -0.0007 0.0231 0.0235 -0.0014 -0.0028 -0.0013 -0.0028 11 FE1 2px -0.0008 -0.0068 -0.1279 -0.0361 0.0488 -0.0024 -0.0263 -0.0309 -0.0147 -0.0548 12 FE1 2pz -0.0006 0.0017 0.0162 -0.0956 -0.0085 0.0063 0.0039 -0.0049 -0.0030 -0.0423 13 FE1 2pz -0.0040 0.0108 0.1069 -0.6313 -0.0566 0.0419 0.0257 -0.0326 -0.0198 -0.2828 14 FE1 2pz -0.0024 0.0005 0.0638 -0.3343 -0.0135 0.0077 0.0194 -0.0180 -0.0117 -0.1873 15 FE1 2pz -0.0126 0.0341 -0.0053 -0.1063 -0.0815 0.0815 0.0176 -0.0290 -0.0004 0.2476 16 FE1 2pz -0.0012 0.0340 0.0196 -0.0494 -0.0995 0.0486 -0.0211 0.0033 0.0218 0.1819 17 FE1 3d0 0.0063 -0.0960 -0.6031 -0.0710 -0.1608 -0.1648 0.1233 0.2076 0.2039 0.0779 18 FE1 3d0 0.0041 -0.0347 -0.2426 -0.0270 -0.0602 -0.0678 0.0473 0.0844 0.0805 0.0208 19 FE1 3d0 0.0191 -0.0155 0.0193 0.0412 0.0057 -0.0594 -0.0621 0.0584 0.0267 -0.0962 20 FE1 3d1+ -0.0004 0.0034 0.0123 -0.0008 0.0097 0.0003 -0.0091 -0.0111 -0.0273 -0.0155 21 FE1 3d1+ -0.0002 -0.0008 -0.0202 -0.0061 0.0122 -0.0022 -0.0072 -0.0070 -0.0189 -0.0179 22 FE1 3d1+ 0.0002 -0.0165 -0.1558 -0.0276 0.0680 -0.0185 -0.0209 -0.0392 -0.0070 -0.0955 23 FE1 3d2+ 0.0002 0.0018 0.0186 0.0033 -0.0042 0.0053 0.0003 -0.0020 0.0121 0.0112 24 FE1 3d2+ -0.0002 0.0024 0.0263 0.0048 -0.0095 0.0038 0.0028 0.0017 0.0097 0.0159 25 FE1 3d2+ 0.0012 -0.0020 0.0247 0.0149 -0.0020 -0.0189 -0.0098 -0.0313 0.0217 -0.0126 26 FE1 4f0 -0.0001 -0.0001 0.0007 -0.0022 -0.0001 0.0004 -0.0003 -0.0001 -0.0002 -0.0017 27 FE1 4f1+ 0.0000 0.0000 0.0014 0.0009 -0.0014 -0.0010 0.0011 0.0019 0.0025 -0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0001 -0.0002 -0.0009 -0.0004 0.0001 0.0004 -0.0005 0.0006 29 FE1 4f3+ 0.0000 0.0000 -0.0001 0.0006 -0.0002 0.0002 -0.0002 0.0000 -0.0001 -0.0006 30 FE2 1s 0.4216 -0.0377 0.0173 -0.0143 0.0200 -0.0172 0.0612 -0.0314 -0.0020 0.0407 31 FE2 1s 0.7505 -0.0668 0.0343 -0.0282 0.0387 -0.0324 0.1165 -0.0599 -0.0043 0.0832 32 FE2 1s 0.4772 -0.0452 0.0189 -0.0160 0.0278 -0.0273 0.1015 -0.0520 -0.0015 0.0508 33 FE2 1s 0.0319 0.0064 -0.0415 0.0050 -0.0628 0.0742 -0.0491 0.0197 -0.0063 -0.0044 34 FE2 1s 0.0108 -0.0063 0.0722 0.0893 0.0099 -0.1054 -0.0992 0.0277 0.0417 -0.1198 35 FE2 1s -0.0008 0.0125 0.0106 -0.0207 -0.0352 0.0212 -0.0013 -0.0030 0.0060 0.0722 36 FE2 2px 0.0000 0.0003 0.0036 0.0003 0.0237 0.0421 0.0369 0.0675 -0.0307 0.0012 37 FE2 2px 0.0002 0.0022 0.0239 0.0020 0.1563 0.2784 0.2444 0.4468 -0.2040 0.0082 38 FE2 2px 0.0000 0.0012 0.0145 0.0016 0.0799 0.1429 0.1231 0.2240 -0.0942 0.0060 39 FE2 2px -0.0002 -0.0043 -0.0409 -0.0085 0.0302 0.0271 0.0171 0.0283 0.0012 -0.0166 40 FE2 2px 0.0008 0.0028 0.0285 0.0045 0.0117 0.0434 0.0400 0.0792 -0.0466 0.0138 41 FE2 2pz -0.0008 0.0007 -0.0053 0.0079 -0.0286 0.0287 0.0669 -0.0471 -0.0065 -0.0202 42 FE2 2pz -0.0049 0.0048 -0.0336 0.0518 -0.1883 0.1901 0.4427 -0.3125 -0.0435 -0.1345 43 FE2 2pz 0.0007 0.0011 -0.0235 0.0302 -0.0978 0.0973 0.2127 -0.1507 -0.0210 -0.0832 44 FE2 2pz -0.0287 0.0159 -0.0323 -0.0230 -0.0746 0.0604 0.1164 -0.0775 0.0027 0.1558 45 FE2 2pz -0.0171 0.0079 0.0126 0.0006 -0.0242 0.0016 0.0561 -0.0393 0.0080 0.0603 46 FE2 3d0 0.0016 -0.0024 -0.0288 0.0031 -0.0072 -0.0072 0.0004 0.0117 0.0086 -0.0047 47 FE2 3d0 0.0020 0.0009 -0.0139 0.0014 -0.0100 0.0021 -0.0054 0.0066 0.0047 0.0108 48 FE2 3d0 -0.0205 0.0164 -0.0468 -0.0556 -0.0436 0.0490 0.0444 -0.0155 -0.0041 0.1354 49 FE2 3d1+ 0.0000 -0.0002 -0.0023 -0.0005 0.0015 -0.0017 -0.0101 -0.0206 0.0308 0.0018 50 FE2 3d1+ 0.0002 -0.0004 -0.0044 -0.0011 -0.0013 -0.0073 -0.0141 -0.0262 0.0302 0.0010 51 FE2 3d1+ -0.0007 -0.0070 -0.0657 -0.0115 0.0074 -0.0389 -0.0334 -0.0754 0.0369 -0.0331 52 FE2 3d2+ 0.0000 -0.0012 -0.0077 -0.0008 -0.0028 -0.0057 -0.0046 -0.0086 0.0187 -0.0005 53 FE2 3d2+ -0.0002 -0.0012 -0.0087 -0.0013 -0.0024 -0.0081 -0.0072 -0.0152 0.0177 -0.0016 54 FE2 3d2+ 0.0024 0.0065 0.0652 0.0120 -0.0389 -0.0033 -0.0080 0.0083 0.0224 0.0422 55 FE2 4f0 0.0002 -0.0001 -0.0008 0.0000 0.0000 -0.0007 0.0000 0.0001 0.0005 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0000 0.0006 0.0008 0.0001 0.0005 0.0001 -0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0006 0.0007 0.0001 0.0008 0.0003 -0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0005 0.0003 -0.0003 -0.0001 -0.0002 59 H1 1s 0.0002 -0.0029 -0.0202 0.0022 -0.0049 0.0549 -0.0270 0.0017 0.0834 -0.0191 60 H1 1s 0.0012 -0.0044 -0.0511 -0.0220 0.0207 0.0146 -0.0104 0.0278 -0.0075 -0.0133 61 H23 1s 0.0001 0.0001 -0.0138 0.0070 -0.0787 0.0248 -0.0524 0.0200 -0.0890 -0.0449 62 H23 1s 0.0036 0.0052 0.0427 -0.0139 -0.0405 -0.0029 -0.0402 0.0039 0.0135 0.0485 63 O1 1s -0.0149 -0.0203 0.0075 -0.0563 -0.0193 -0.3056 0.0923 0.0323 -0.2610 0.0905 64 O1 1s 0.0171 0.0235 -0.0220 0.0593 0.0533 0.3807 -0.1045 -0.0330 0.2851 -0.1290 65 O1 2px -0.0077 -0.0138 -0.0235 -0.0214 -0.0117 -0.0235 -0.0159 0.0140 0.0478 -0.0023 66 O1 2px -0.0086 -0.0131 -0.0139 -0.0106 -0.0243 -0.0445 -0.0044 0.0060 0.0394 0.0046 67 O1 2px -0.0012 0.0010 0.0326 0.0205 -0.0456 -0.0154 0.0000 -0.0207 0.0485 0.0201 68 O1 2pz -0.0079 0.0190 0.0383 0.0126 0.0222 0.0235 -0.0469 -0.0565 -0.0021 0.0011 69 O1 2pz -0.0062 0.0136 0.0169 0.0073 0.0195 0.0136 -0.0429 -0.0566 0.0013 -0.0043 70 O1 2pz 0.0216 -0.0124 0.1254 0.0898 0.0261 -0.0427 -0.0500 0.0952 -0.0021 -0.1242 71 O1 3d0 0.0002 0.0003 0.0016 -0.0006 0.0010 -0.0018 0.0011 0.0004 -0.0048 0.0007 72 O1 3d1+ 0.0006 -0.0005 0.0019 0.0004 -0.0003 0.0008 0.0016 0.0026 0.0002 -0.0018 73 O1 3d2+ 0.0005 0.0002 -0.0035 0.0020 0.0000 0.0108 -0.0030 -0.0002 0.0111 -0.0032 74 O23 1s -0.0291 -0.0262 0.0807 -0.1160 0.3920 -0.0963 0.1683 -0.0353 0.3136 0.1972 75 O23 1s 0.0352 0.0362 -0.0304 0.1448 -0.4835 0.1082 -0.2078 0.0179 -0.3626 -0.2150 76 O23 2px 0.0075 0.0052 -0.0258 0.0158 0.0214 0.0285 0.0234 -0.0013 0.0293 -0.0004 77 O23 2px 0.0083 0.0074 0.0002 0.0138 -0.0009 0.0229 0.0052 -0.0067 0.0192 0.0106 78 O23 2px 0.0040 0.0101 0.1464 0.0266 -0.0697 -0.0370 -0.0253 -0.0489 0.0760 0.0787 79 O23 2py 0.0131 0.0084 -0.0285 0.0340 -0.0429 -0.0270 0.0275 -0.0183 0.0390 0.0081 80 O23 2py 0.0146 0.0129 -0.0043 0.0200 -0.0583 -0.0119 0.0019 -0.0207 0.0218 0.0258 81 O23 2py -0.0007 -0.0010 -0.0082 -0.0195 0.0327 -0.0011 -0.0027 -0.0073 -0.0035 0.0034 82 O23 2pz -0.0158 0.0113 -0.0469 0.0175 -0.0347 -0.0027 -0.0042 0.0694 -0.0092 0.0165 83 O23 2pz -0.0132 0.0080 -0.0295 0.0175 -0.0324 0.0021 0.0093 0.0691 -0.0069 0.0226 84 O23 2pz 0.0426 -0.0614 -0.0594 0.1338 0.1553 -0.1891 -0.1799 0.0309 0.0288 -0.4478 85 O23 3d2- 0.0010 0.0005 -0.0048 0.0041 -0.0129 0.0034 -0.0052 0.0017 -0.0105 -0.0065 86 O23 3d1- -0.0011 0.0015 0.0034 0.0004 -0.0005 0.0017 0.0012 0.0026 -0.0001 0.0051 87 O23 3d0 0.0003 0.0005 0.0034 -0.0010 0.0038 -0.0012 0.0011 -0.0020 0.0041 0.0017 88 O23 3d1+ -0.0006 0.0007 0.0005 0.0003 0.0001 0.0003 -0.0001 -0.0001 -0.0003 0.0019 89 O23 3d2+ -0.0005 -0.0004 0.0021 -0.0024 0.0089 -0.0008 0.0031 -0.0008 0.0055 0.0035 90 N12 1s 0.0019 0.0122 -0.0522 -0.0469 -0.0165 0.0312 -0.0240 0.0008 -0.0041 0.0540 91 N12 2px -0.0037 -0.0244 0.1309 0.1112 0.0392 -0.0722 0.0538 -0.0043 0.0081 -0.1293 92 N12 2px -0.0013 -0.0190 0.1990 0.1248 -0.0084 -0.0766 0.0566 0.0247 0.0167 -0.0810 93 N12 2py -0.0064 -0.0423 0.2298 0.1939 0.0643 -0.1267 0.0950 -0.0049 0.0145 -0.2217 94 N12 2py -0.0013 -0.0424 0.2124 0.1846 0.0539 -0.1290 0.0716 0.0016 0.0273 -0.2135 95 N12 2pz -0.0050 -0.0363 0.1736 0.1547 0.0477 -0.1068 0.0799 0.0009 0.0169 -0.1761 96 N12 2pz -0.0080 -0.0444 0.2148 0.1962 0.0784 -0.1207 0.0996 -0.0090 0.0048 -0.2378 97 N3 1s 0.0010 0.0116 0.0434 -0.0075 -0.0408 0.0146 -0.0040 0.0089 0.0099 0.0640 98 N3 2px 0.0025 0.0284 0.1082 -0.0218 -0.1109 0.0374 -0.0092 0.0254 0.0283 0.1747 99 N3 2px -0.0006 0.0247 0.1435 -0.0007 -0.1041 0.0294 0.0087 0.0152 0.0253 0.1617 100 N3 2pz -0.0046 -0.0569 -0.2339 0.0354 0.2138 -0.0745 0.0184 -0.0447 -0.0512 -0.3387 101 N3 2pz -0.0067 -0.0714 -0.2832 0.0484 0.2672 -0.0928 0.0233 -0.0658 -0.0637 -0.4223 102 N45 1s 0.0131 -0.0008 0.0027 0.0009 0.0130 0.0101 -0.0369 0.0508 -0.0153 -0.0273 103 N45 2px -0.0283 0.0019 -0.0080 -0.0031 -0.0334 -0.0236 0.0892 -0.1210 0.0375 0.0708 104 N45 2px -0.0277 0.0012 -0.0367 -0.0129 -0.0414 -0.0488 0.0502 -0.1630 0.0583 0.0608 105 N45 2py -0.0490 0.0037 -0.0123 -0.0052 -0.0592 -0.0433 0.1508 -0.2157 0.0674 0.1227 106 N45 2py -0.0428 0.0079 -0.0049 -0.0127 -0.0674 -0.0273 0.1204 -0.1714 0.0620 0.1326 107 N45 2pz 0.0397 -0.0029 0.0109 0.0042 0.0483 0.0368 -0.1198 0.1747 -0.0558 -0.0988 108 N45 2pz 0.0442 -0.0018 0.0122 0.0012 0.0521 0.0336 -0.1495 0.2097 -0.0594 -0.1032 109 N6 1s 0.0064 -0.0007 -0.0011 0.0003 -0.0049 -0.0156 -0.0372 -0.0104 0.0164 -0.0128 110 N6 2px 0.0277 -0.0032 -0.0024 0.0026 -0.0246 -0.0782 -0.1800 -0.0530 0.0805 -0.0645 111 N6 2px 0.0252 -0.0046 0.0060 0.0099 -0.0302 -0.0933 -0.1709 -0.0790 0.0905 -0.0647 112 N6 2pz 0.0193 -0.0021 -0.0010 0.0018 -0.0184 -0.0556 -0.1259 -0.0401 0.0574 -0.0442 113 N6 2pz 0.0212 -0.0037 -0.0194 -0.0028 -0.0127 -0.0646 -0.1453 -0.0411 0.0626 -0.0561 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9869 1.9850 1.9848 1.9733 1.9725 1.9713 1.9685 1.9664 1.0215 1.0130 1 FE1 1s -0.0394 0.0077 -0.0014 0.0039 -0.0532 -0.0052 -0.0221 -0.0028 -0.0016 0.0008 2 FE1 1s -0.0730 0.0080 -0.0020 0.0077 -0.1086 -0.0104 -0.0431 -0.0051 -0.0036 0.0020 3 FE1 1s -0.0569 0.0373 -0.0041 0.0072 -0.0797 -0.0111 -0.0513 -0.0069 -0.0036 0.0017 4 FE1 1s -0.1031 -0.0223 0.0119 -0.0239 0.0926 0.0335 0.1609 0.0224 0.0134 0.0030 5 FE1 1s 0.2356 0.0431 -0.1348 0.0338 -0.1894 -0.0807 -0.3530 -0.0589 -0.0161 -0.0493 6 FE1 1s -0.0029 -0.0451 -0.0048 0.0063 0.0007 0.0043 0.0183 -0.0023 0.0026 -0.0067 7 FE1 2px -0.0522 0.0008 -0.0006 0.0088 0.0004 0.0132 -0.0034 -0.0052 0.0006 -0.0006 8 FE1 2px -0.3483 0.0055 -0.0039 0.0604 0.0028 0.0910 -0.0233 -0.0361 0.0047 -0.0045 9 FE1 2px -0.2029 0.0039 0.0010 0.0226 0.0007 0.0449 -0.0119 -0.0134 -0.0021 0.0042 10 FE1 2px 0.0139 -0.0020 -0.0286 -0.0035 0.0043 -0.0572 0.0162 0.0674 -0.0277 -0.0071 11 FE1 2px 0.1655 -0.0063 0.0582 0.0219 0.0002 -0.0100 0.0006 -0.0102 0.0196 -0.0183 12 FE1 2pz -0.0213 0.0142 -0.0007 -0.0008 0.0166 0.0013 0.0028 0.0001 -0.0004 0.0003 13 FE1 2pz -0.1423 0.0954 -0.0049 -0.0058 0.1141 0.0091 0.0193 0.0009 -0.0026 0.0019 14 FE1 2pz -0.0944 0.0557 -0.0035 -0.0031 0.0616 0.0073 0.0211 0.0014 -0.0002 -0.0001 15 FE1 2pz 0.1548 0.0468 -0.0007 0.0135 -0.0463 -0.0382 -0.1571 -0.0164 -0.0025 0.0010 16 FE1 2pz 0.0133 0.0020 0.0281 -0.0105 0.0213 0.0009 0.0147 0.0109 -0.0013 0.0181 17 FE1 3d0 -0.3441 0.0240 -0.0249 -0.0454 -0.0287 -0.1138 0.0986 0.0652 -0.0243 0.0062 18 FE1 3d0 -0.1385 -0.0005 -0.0108 -0.0179 -0.0103 -0.0427 0.0459 0.0260 -0.0049 -0.0023 19 FE1 3d0 -0.1668 -0.1144 0.0243 -0.0164 0.0181 0.0238 0.1371 0.0250 -0.0032 0.0166 20 FE1 3d1+ 0.0495 -0.0023 0.0041 0.0394 0.0039 0.0522 -0.0217 -0.0137 -0.5860 0.2102 21 FE1 3d1+ 0.0498 -0.0025 0.0044 0.0263 0.0019 0.0249 -0.0101 -0.0163 -0.1883 0.0650 22 FE1 3d1+ 0.1689 0.0084 0.0806 0.0054 -0.0020 0.0254 -0.0208 -0.0493 0.0616 -0.0361 23 FE1 3d2+ -0.0230 0.0000 -0.0012 0.0151 0.0013 -0.0506 0.0119 0.0206 -0.1984 -0.5926 24 FE1 3d2+ -0.0315 0.0002 -0.0059 0.0150 0.0007 -0.0299 0.0081 0.0156 -0.0663 -0.1793 25 FE1 3d2+ -0.0330 0.0111 0.0891 -0.0359 -0.0010 -0.0113 -0.0054 0.0012 -0.0010 0.0420 26 FE1 4f0 0.0007 0.0007 0.0000 0.0001 0.0007 0.0006 0.0014 0.0000 0.0002 -0.0002 27 FE1 4f1+ 0.0018 0.0000 0.0000 -0.0010 -0.0001 -0.0011 0.0004 -0.0010 0.0002 0.0002 28 FE1 4f2+ -0.0003 -0.0001 0.0000 -0.0010 -0.0001 0.0022 -0.0006 -0.0001 0.0002 -0.0004 29 FE1 4f3+ -0.0001 0.0004 0.0000 0.0000 0.0010 0.0004 0.0014 0.0001 0.0000 -0.0001 30 FE2 1s 0.0258 0.0690 -0.0011 0.0048 -0.0307 0.0164 0.0577 0.0029 0.0004 0.0000 31 FE2 1s 0.0531 0.1334 -0.0029 0.0103 -0.0656 0.0347 0.1217 0.0062 0.0004 0.0001 32 FE2 1s 0.0316 0.1267 0.0013 0.0069 -0.0409 0.0258 0.0971 0.0054 0.0023 -0.0003 33 FE2 1s 0.0243 -0.0308 -0.0242 -0.0102 0.0621 -0.0921 -0.3630 -0.0248 -0.0119 -0.0023 34 FE2 1s -0.2158 -0.0431 0.1391 -0.0242 0.1429 0.0940 0.4067 0.0620 0.0125 0.0509 35 FE2 1s 0.0128 0.0078 0.0072 -0.0081 0.0026 -0.0037 -0.0211 0.0017 -0.0002 0.0053 36 FE2 2px -0.0037 0.0015 0.0584 0.0074 0.0004 -0.0011 -0.0010 0.0163 -0.0006 -0.0006 37 FE2 2px -0.0246 0.0101 0.3937 0.0515 0.0031 -0.0077 -0.0069 0.1136 -0.0047 -0.0042 38 FE2 2px -0.0176 0.0058 0.2109 0.0162 0.0009 0.0001 -0.0018 0.0388 0.0046 0.0063 39 FE2 2px 0.0351 0.0004 -0.0773 -0.0367 -0.0050 0.0375 -0.0089 -0.1326 0.0224 -0.0118 40 FE2 2px -0.0207 -0.0103 -0.2308 0.0221 0.0021 -0.0226 0.0074 0.0108 -0.0271 -0.0309 41 FE2 2pz -0.0015 -0.0606 0.0019 0.0016 -0.0123 0.0049 0.0137 0.0004 -0.0001 0.0001 42 FE2 2pz -0.0098 -0.4075 0.0126 0.0113 -0.0854 0.0340 0.0954 0.0031 -0.0007 0.0007 43 FE2 2pz -0.0147 -0.2287 0.0062 0.0044 -0.0328 0.0163 0.0480 0.0020 0.0011 -0.0015 44 FE2 2pz 0.0952 0.2609 0.0026 0.0056 0.0343 -0.0542 -0.1969 -0.0147 -0.0047 0.0075 45 FE2 2pz 0.0038 0.1319 0.0244 -0.0154 0.0243 0.0104 0.0299 0.0103 0.0034 0.0100 46 FE2 3d0 -0.0189 -0.0007 -0.0013 -0.0025 0.0403 0.0058 0.0489 0.0062 -0.1826 0.1931 47 FE2 3d0 -0.0034 -0.0033 0.0019 -0.0029 0.0241 0.0021 0.0154 0.0026 -0.0439 0.0472 48 FE2 3d0 0.1035 0.0772 -0.0419 0.0385 -0.0105 -0.0232 -0.0382 -0.0104 -0.0055 -0.0183 49 FE2 3d1+ -0.0061 0.0023 0.0687 -0.0575 -0.0038 -0.0005 0.0092 -0.0987 -0.5830 -0.2665 50 FE2 3d1+ -0.0039 0.0019 0.0812 -0.0398 -0.0028 0.0063 0.0040 -0.0581 -0.1277 -0.0513 51 FE2 3d1+ 0.0615 0.0175 0.2029 -0.0435 -0.0057 0.0274 -0.0216 -0.0567 0.0648 0.0297 52 FE2 3d2+ -0.0033 0.0016 0.0431 0.0393 0.0031 -0.0014 0.0081 -0.0937 0.2125 -0.5559 53 FE2 3d2+ 0.0013 0.0033 0.0524 0.0281 0.0019 0.0000 0.0034 -0.0572 0.0559 -0.1197 54 FE2 3d2+ -0.0892 -0.0175 0.0231 -0.0038 0.0018 0.0083 0.0181 -0.0479 -0.0069 0.0483 55 FE2 4f0 -0.0005 -0.0006 0.0008 -0.0001 0.0004 0.0004 0.0021 0.0001 0.0003 -0.0001 56 FE2 4f1+ 0.0000 -0.0003 -0.0008 -0.0008 0.0000 -0.0014 0.0005 -0.0003 0.0006 0.0003 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0014 0.0001 -0.0009 0.0005 -0.0021 -0.0002 0.0009 58 FE2 4f3+ 0.0000 0.0005 0.0001 -0.0001 -0.0001 -0.0005 -0.0019 -0.0001 0.0000 0.0000 59 H1 1s -0.0237 0.0222 0.0019 0.0699 -0.1243 0.1511 -0.0116 0.0958 -0.0007 -0.0195 60 H1 1s 0.0543 -0.0302 -0.0621 0.0361 -0.0513 0.0584 0.0063 0.0439 0.0030 -0.0414 61 H23 1s 0.0015 0.0405 -0.0031 -0.0442 -0.2511 -0.1347 0.1137 -0.0876 -0.0058 0.0263 62 H23 1s -0.0489 -0.0498 0.0624 -0.0253 -0.1059 -0.0475 0.0564 -0.0388 -0.0049 0.0433 63 O1 1s 0.0426 -0.0902 0.0152 -0.0106 -0.0002 0.0419 -0.0115 0.0368 0.0002 -0.0488 64 O1 1s 0.0068 0.1009 -0.0660 0.0439 0.0127 -0.0934 0.0246 -0.0604 -0.0081 0.0746 65 O1 2px -0.0181 0.0051 0.0072 0.1469 -0.2598 0.3221 -0.0251 0.2079 -0.0083 -0.0536 66 O1 2px -0.0491 0.0183 0.0359 0.1170 -0.2062 0.2692 -0.0202 0.1769 -0.0032 -0.0575 67 O1 2px -0.0938 0.0337 0.0828 0.0112 -0.0162 0.0493 -0.0188 0.0317 0.0050 0.0024 68 O1 2pz 0.0372 0.0109 0.0212 -0.0273 0.0962 -0.1585 0.3291 0.4050 -0.0290 -0.0241 69 O1 2pz 0.0432 0.0125 0.0419 -0.0309 0.0806 -0.1290 0.2604 0.3275 -0.0271 -0.0124 70 O1 2pz -0.2440 -0.1247 -0.1092 -0.0107 0.0642 -0.0032 0.2036 0.0795 -0.0411 0.0161 71 O1 3d0 0.0018 -0.0015 -0.0010 -0.0023 0.0051 -0.0070 -0.0015 -0.0078 -0.0003 0.0004 72 O1 3d1+ -0.0030 -0.0014 -0.0030 -0.0006 0.0010 -0.0023 -0.0006 -0.0009 -0.0024 0.0009 73 O1 3d2+ -0.0027 0.0035 -0.0010 0.0055 -0.0073 0.0090 -0.0008 0.0057 0.0003 -0.0021 74 O23 1s 0.0027 -0.1805 -0.0110 0.0068 0.0035 -0.0416 0.0229 -0.0337 -0.0033 0.0520 75 O23 1s -0.0357 0.2053 0.0616 -0.0340 0.0145 0.1011 -0.0421 0.0510 0.0145 -0.0832 76 O23 2px 0.0035 -0.0010 -0.0146 -0.6076 0.2152 0.3769 -0.1726 0.2002 0.0108 -0.0976 77 O23 2px -0.0086 -0.0115 0.0164 -0.5035 0.1694 0.3233 -0.1438 0.1700 0.0086 -0.0916 78 O23 2px -0.1693 -0.0158 0.1989 -0.1397 0.0034 0.0904 -0.0307 0.0181 0.0029 0.0601 79 O23 2py -0.0158 -0.0026 0.0169 0.4560 0.4824 0.1060 -0.1806 0.1075 -0.0015 -0.0207 80 O23 2py -0.0018 -0.0204 0.0363 0.3754 0.3824 0.0916 -0.1575 0.0855 0.0091 -0.0309 81 O23 2py 0.0642 -0.0313 -0.0084 0.0833 0.0307 0.0207 -0.0117 0.0184 0.0125 -0.0372 82 O23 2pz -0.0015 0.0279 -0.0199 0.0334 0.1872 0.3975 0.5565 -0.3402 0.0467 0.0012 83 O23 2pz -0.0220 0.0306 -0.0438 0.0288 0.1600 0.3203 0.4459 -0.2745 0.0398 -0.0058 84 O23 2pz -0.1738 -0.2135 0.2336 -0.0223 0.1271 0.1363 0.3483 -0.0084 0.0542 0.0212 85 O23 3d2- -0.0009 0.0060 0.0004 -0.0022 -0.0125 -0.0090 0.0062 -0.0052 -0.0002 0.0031 86 O23 3d1- 0.0012 0.0021 -0.0031 -0.0022 -0.0021 -0.0002 0.0027 -0.0003 -0.0031 0.0004 87 O23 3d0 0.0008 -0.0027 0.0012 0.0016 0.0100 0.0048 -0.0098 0.0068 0.0008 -0.0008 88 O23 3d1+ 0.0016 0.0017 -0.0005 0.0036 -0.0006 -0.0014 0.0025 -0.0014 0.0002 0.0015 89 O23 3d2+ 0.0007 -0.0035 -0.0006 0.0027 0.0078 0.0021 -0.0027 0.0011 0.0015 0.0002 90 N12 1s 0.0891 -0.0280 0.0056 0.0059 -0.0073 -0.0020 -0.0136 -0.0047 0.0039 -0.0042 91 N12 2px -0.2150 0.0649 -0.0109 -0.0131 0.0194 0.0025 0.0336 0.0143 -0.0178 0.0120 92 N12 2px -0.3198 0.0477 -0.0352 -0.0143 0.0240 0.0188 0.0501 0.0179 -0.0343 0.0386 93 N12 2py -0.3802 0.1129 -0.0197 -0.0251 0.0333 0.0125 0.0574 0.0171 -0.0165 0.0290 94 N12 2py -0.3868 0.0836 0.0076 -0.0315 0.0392 0.0059 0.0753 0.0244 -0.0320 0.0509 95 N12 2pz -0.3172 0.0913 -0.0163 -0.0179 0.0236 0.0052 0.0463 0.0151 -0.0187 0.0204 96 N12 2pz -0.3500 0.1239 -0.0334 -0.0209 0.0476 0.0131 0.0678 0.0244 -0.0344 0.0370 97 N3 1s -0.0382 -0.0122 -0.0034 -0.0068 -0.0041 -0.0022 -0.0044 0.0040 -0.0048 0.0060 98 N3 2px -0.1057 -0.0322 -0.0079 -0.0192 -0.0121 -0.0067 -0.0107 0.0112 -0.0085 0.0162 99 N3 2px -0.1358 -0.0063 -0.0100 -0.0197 -0.0146 -0.0061 -0.0222 0.0101 -0.0276 0.0380 100 N3 2pz 0.2120 0.0608 0.0155 0.0354 0.0225 0.0113 0.0239 -0.0202 0.0306 -0.0420 101 N3 2pz 0.2667 0.0840 0.0330 0.0469 0.0352 0.0188 0.0309 -0.0352 0.0564 -0.0720 102 N45 1s -0.0130 -0.0840 -0.0667 0.0077 0.0037 -0.0001 0.0147 0.0094 -0.0062 -0.0088 103 N45 2px 0.0323 0.2089 0.1647 -0.0154 -0.0074 0.0011 -0.0386 -0.0283 0.0212 0.0236 104 N45 2px 0.0600 0.1881 0.2966 -0.0297 -0.0093 0.0012 -0.0479 -0.0109 0.0425 0.0411 105 N45 2py 0.0556 0.3613 0.2993 -0.0330 -0.0132 -0.0026 -0.0667 -0.0360 0.0294 0.0464 106 N45 2py 0.0384 0.2835 0.2439 -0.0145 -0.0102 -0.0014 -0.0589 -0.0515 0.0287 0.0525 107 N45 2pz -0.0439 -0.2901 -0.2465 0.0224 0.0094 0.0012 0.0466 0.0306 -0.0259 -0.0384 108 N45 2pz -0.0612 -0.3533 -0.2819 0.0605 0.0190 0.0026 0.1367 0.0427 -0.0435 -0.0541 109 N6 1s -0.0106 -0.0385 0.0710 -0.0074 0.0010 0.0055 0.0067 -0.0080 0.0074 0.0081 110 N6 2px -0.0558 -0.1905 0.3589 -0.0353 0.0035 0.0271 0.0358 -0.0367 0.0399 0.0488 111 N6 2px -0.0674 -0.1566 0.4106 -0.0395 0.0033 0.0334 0.0390 -0.0397 0.0563 0.0734 112 N6 2pz -0.0389 -0.1312 0.2571 -0.0218 0.0022 0.0162 0.0213 -0.0251 0.0304 0.0339 113 N6 2pz -0.0276 -0.1535 0.2841 -0.0270 0.0033 0.0312 0.0506 -0.0311 0.0437 0.0455 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0028 0.9922 0.9838 0.0258 0.0216 0.0213 0.0192 0.0181 0.0174 0.0128 1 FE1 1s -0.0022 -0.0001 -0.0006 -0.0133 0.1116 -0.0299 -0.0018 0.0019 0.0399 -0.0630 2 FE1 1s -0.0037 0.0003 -0.0022 -0.0355 0.2960 -0.0798 -0.0035 0.0038 0.0942 -0.1957 3 FE1 1s -0.0104 -0.0030 0.0020 -0.0176 0.0964 -0.0240 -0.0059 0.0063 0.0809 0.0369 4 FE1 1s 0.0356 0.0092 -0.0127 0.1180 -0.6674 0.2074 0.0272 -0.0198 -0.4230 0.3008 5 FE1 1s 0.0224 0.0063 0.0392 -0.9273 0.9909 -0.3184 -0.0056 -0.0634 0.5329 0.2501 6 FE1 1s 0.0058 -0.0032 0.0040 -0.0043 0.0294 -0.0137 0.0026 -0.0097 0.0065 0.0126 7 FE1 2px 0.0003 -0.0012 0.0013 0.0004 -0.0019 -0.0079 0.0074 -0.0173 0.0022 0.0010 8 FE1 2px 0.0021 -0.0084 0.0094 0.0029 -0.0155 -0.0636 0.0612 -0.1424 0.0182 0.0088 9 FE1 2px 0.0010 0.0017 -0.0016 -0.0022 0.0042 0.0217 -0.0013 0.0324 -0.0069 -0.0048 10 FE1 2px -0.0071 0.0380 -0.0023 0.0073 -0.0017 0.0067 -0.1835 0.3757 -0.0428 -0.0209 11 FE1 2px -0.0023 -0.0317 0.0154 0.0112 -0.0147 -0.0579 0.0129 -0.0123 0.0085 0.0055 12 FE1 2pz -0.0002 0.0002 -0.0002 -0.0055 -0.0124 0.0028 -0.0001 -0.0004 -0.0053 0.0082 13 FE1 2pz -0.0013 0.0012 -0.0018 -0.0436 -0.1022 0.0233 -0.0010 -0.0029 -0.0433 0.0707 14 FE1 2pz 0.0015 0.0008 -0.0005 0.0174 -0.0048 0.0024 0.0012 0.0003 0.0009 -0.0364 15 FE1 2pz -0.0409 -0.0141 0.0193 -0.0941 0.2178 -0.0871 -0.0156 0.0132 0.2051 -0.0346 16 FE1 2pz -0.0177 0.0027 -0.0081 0.1473 -0.1650 0.0504 -0.0028 0.0179 -0.0995 -0.0975 17 FE1 3d0 0.0656 0.0356 -0.0533 0.1601 0.0615 0.0084 -0.0325 0.0425 0.4293 0.3917 18 FE1 3d0 0.0337 0.0127 -0.0191 -0.1226 -0.0645 -0.0052 0.0444 -0.0548 -0.5798 -0.6244 19 FE1 3d0 0.0131 0.0151 -0.0235 0.1684 -0.1331 0.0596 0.0066 0.0137 -0.2504 -0.1521 20 FE1 3d1+ -0.0001 0.2115 -0.5860 -0.0063 0.0071 0.0612 0.0510 0.0180 -0.0257 -0.0276 21 FE1 3d1+ 0.0008 0.0607 -0.1854 0.0090 -0.0001 -0.0262 -0.0718 -0.0047 0.0338 0.0467 22 FE1 3d1+ 0.0048 -0.0866 0.0269 -0.0228 0.0066 0.0111 0.1064 -0.1857 0.0214 0.0108 23 FE1 3d2+ -0.0024 -0.5928 -0.2002 -0.0021 0.0188 0.0820 0.0150 -0.0248 0.0047 0.0056 24 FE1 3d2+ -0.0010 -0.1730 -0.0618 0.0023 -0.0142 -0.0603 0.0109 0.0039 -0.0057 -0.0122 25 FE1 3d2+ 0.0016 0.0018 -0.0386 -0.0173 0.0066 0.0281 -0.0364 0.0567 0.0073 0.0296 26 FE1 4f0 0.0005 0.0000 0.0000 0.0074 0.0076 -0.0014 0.0004 -0.0002 0.0023 -0.0059 27 FE1 4f1+ 0.0000 -0.0001 0.0001 -0.0004 0.0005 0.0026 0.0024 -0.0060 0.0006 0.0002 28 FE1 4f2+ 0.0000 -0.0003 0.0001 -0.0001 0.0011 0.0049 0.0000 0.0018 -0.0003 0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 0.0018 0.0000 0.0001 0.0001 -0.0001 -0.0009 0.0019 30 FE2 1s 0.0011 -0.0001 -0.0003 0.1387 0.0108 0.0052 0.0019 0.0001 -0.0007 -0.0693 31 FE2 1s 0.0016 -0.0002 -0.0004 0.3717 0.0277 0.0152 0.0049 0.0012 0.0027 -0.1934 32 FE2 1s 0.0067 0.0005 -0.0026 0.1274 0.0091 0.0019 0.0034 -0.0038 -0.0265 -0.0597 33 FE2 1s -0.0449 -0.0095 0.0217 -1.3051 0.0200 -0.0854 -0.0268 0.0128 0.2111 0.7919 34 FE2 1s -0.0235 -0.0021 -0.0429 1.2193 -0.9155 0.2999 0.0047 0.0635 -0.5255 -0.5343 35 FE2 1s -0.0043 0.0009 -0.0032 -0.0019 -0.0224 0.0175 -0.0015 0.0101 0.0042 0.0060 36 FE2 2px 0.0000 0.0012 0.0014 0.0006 -0.0042 -0.0170 -0.0054 0.0203 -0.0018 0.0002 37 FE2 2px -0.0001 0.0085 0.0100 0.0048 -0.0340 -0.1367 -0.0432 0.1658 -0.0145 0.0020 38 FE2 2px 0.0003 -0.0038 -0.0040 0.0001 0.0088 0.0378 0.0161 -0.0434 0.0037 -0.0015 39 FE2 2px 0.0044 -0.0412 -0.0074 -0.0239 0.0924 0.3409 0.1087 -0.5183 0.0458 -0.0053 40 FE2 2px -0.0073 0.0416 0.0238 0.0030 -0.0097 -0.0384 -0.0201 0.0023 -0.0042 -0.0044 41 FE2 2pz -0.0006 -0.0002 0.0002 0.0105 0.0114 -0.0019 -0.0007 0.0013 0.0143 0.0125 42 FE2 2pz -0.0042 -0.0012 0.0014 0.0852 0.0915 -0.0148 -0.0053 0.0107 0.1151 0.1029 43 FE2 2pz 0.0056 0.0010 -0.0011 0.0133 -0.0244 0.0057 0.0040 -0.0056 -0.0596 -0.0812 44 FE2 2pz -0.0449 -0.0130 0.0141 -0.3880 -0.1652 -0.0147 -0.0091 -0.0081 -0.0589 0.0188 45 FE2 2pz -0.0072 -0.0020 -0.0082 0.1686 -0.1809 0.0797 0.0007 0.0257 -0.0627 -0.0429 46 FE2 3d0 -0.8257 -0.1889 0.1798 -0.0266 0.1014 -0.0211 -0.0065 0.0091 0.1218 0.0355 47 FE2 3d0 -0.1971 -0.0453 0.0414 0.0075 -0.0716 0.0180 0.0030 -0.0044 -0.0781 0.0133 48 FE2 3d0 -0.0030 0.0071 0.0242 -0.0950 -0.0561 -0.0816 -0.0032 -0.0300 -0.0556 -0.0158 49 FE2 3d1+ 0.1331 0.2616 0.5789 0.0049 -0.0186 -0.0736 -0.0165 -0.0033 0.0014 0.0015 50 FE2 3d1+ 0.0318 0.0458 0.1212 -0.0033 0.0155 0.0617 0.0213 0.0049 -0.0014 -0.0022 51 FE2 3d1+ 0.0022 -0.0822 -0.0373 -0.0348 0.0569 0.1802 0.0512 -0.1650 0.0223 0.0113 52 FE2 3d2+ -0.3490 0.5569 -0.2076 -0.0057 0.0182 0.0654 -0.0160 0.1058 -0.0114 -0.0019 53 FE2 3d2+ -0.0776 0.1131 -0.0496 0.0042 -0.0173 -0.0670 0.0140 -0.0984 0.0118 0.0033 54 FE2 3d2+ 0.0130 -0.0099 -0.0265 0.0237 -0.0105 0.0035 0.0161 -0.1718 0.0065 -0.0102 55 FE2 4f0 0.0009 0.0001 -0.0004 0.0005 -0.0047 0.0012 0.0005 -0.0006 -0.0069 -0.0063 56 FE2 4f1+ -0.0001 0.0000 -0.0004 0.0002 0.0002 0.0011 -0.0014 0.0040 -0.0007 -0.0007 57 FE2 4f2+ 0.0005 -0.0008 0.0001 0.0003 -0.0011 -0.0043 -0.0003 -0.0030 0.0004 0.0001 58 FE2 4f3+ -0.0002 0.0000 0.0000 -0.0014 0.0025 -0.0007 -0.0001 0.0001 0.0009 0.0018 59 H1 1s -0.0080 -0.0009 0.0260 0.0044 0.0564 -0.0467 0.3261 0.0973 -0.2032 0.1300 60 H1 1s -0.0055 -0.0010 0.0365 0.1041 0.1203 -0.1070 0.3961 0.1202 -0.1473 0.0730 61 H23 1s -0.0159 -0.0044 -0.0223 0.0165 0.1400 -0.0116 -0.2837 -0.1458 -0.4470 0.2601 62 H23 1s 0.0013 0.0006 -0.0362 0.1876 0.3212 0.0056 -0.3580 -0.1559 -0.3372 0.1422 63 O1 1s -0.0074 -0.0025 0.0383 -0.1319 -0.0900 0.1261 0.2140 0.0511 -0.1950 0.3321 64 O1 1s 0.0147 0.0145 -0.0502 0.0578 -0.0126 -0.0678 -0.1616 -0.0066 0.0966 0.0702 65 O1 2px -0.0186 0.0026 0.0577 -0.2297 -0.3244 0.3007 -0.6246 -0.1932 0.1721 -0.1612 66 O1 2px -0.0200 -0.0032 0.0614 -0.0239 0.0175 -0.0570 0.1268 0.0223 -0.0728 0.0547 67 O1 2px 0.0009 -0.0042 0.0029 -0.0806 -0.0307 -0.0152 0.0145 0.0133 -0.0631 0.0170 68 O1 2pz 0.0183 0.1128 0.0008 -0.3588 0.2832 0.0429 0.2397 -0.6268 0.1141 -0.0565 69 O1 2pz 0.0144 0.1014 -0.0049 0.0854 -0.1248 0.0044 -0.1418 0.3411 -0.0676 0.0432 70 O1 2pz 0.0078 0.0673 -0.0185 0.3539 -0.2827 0.0821 -0.0987 0.1439 -0.1927 -0.1016 71 O1 3d0 0.0003 -0.0009 -0.0022 0.0049 0.0121 -0.0050 -0.0239 -0.0196 0.0433 0.0217 72 O1 3d1+ 0.0002 0.0035 -0.0008 -0.0098 -0.0010 0.0012 -0.0055 0.0063 -0.0082 -0.0105 73 O1 3d2+ -0.0006 -0.0004 0.0026 -0.0152 -0.0150 -0.0010 0.0437 0.0084 -0.0556 0.0154 74 O23 1s -0.0052 0.0010 -0.0362 -0.2481 -0.2521 -0.0561 -0.1908 -0.0888 -0.4148 0.6953 75 O23 1s 0.0109 -0.0113 0.0468 0.0937 0.0198 0.0719 0.1358 0.0317 0.2041 0.1279 76 O23 2px -0.0252 0.0060 -0.0736 0.2775 0.1765 -0.9149 -0.4295 -0.4105 -0.1882 0.1453 77 O23 2px -0.0178 -0.0017 -0.0670 0.0014 0.1000 0.5410 0.1712 0.2240 0.0580 -0.0530 78 O23 2px 0.0131 -0.0130 -0.0655 0.0300 0.1158 0.2868 0.0707 0.0896 0.0575 -0.0129 79 O23 2py 0.0499 0.0113 0.0989 0.3623 0.8476 0.5682 -0.4073 -0.0334 -0.4054 0.2427 80 O23 2py 0.0496 0.0049 0.0988 0.0451 -0.1336 -0.3388 0.0313 -0.0897 0.1537 -0.1015 81 O23 2py 0.0040 -0.0062 0.0390 0.1254 0.0190 -0.1607 -0.0270 -0.0241 0.1041 -0.0484 82 O23 2pz 0.0902 -0.0892 -0.0285 -0.7109 0.4838 -0.2948 -0.2523 0.6183 0.0334 -0.1428 83 O23 2pz 0.0745 -0.0828 -0.0200 0.1759 -0.2364 0.1191 0.1499 -0.3344 -0.0373 0.0842 84 O23 2pz 0.0175 -0.0619 -0.0389 0.6650 -0.5591 0.2185 0.1119 -0.0934 -0.3110 -0.1375 85 O23 3d2- -0.0006 0.0003 -0.0010 -0.0266 -0.0219 0.0142 -0.0364 -0.0217 -0.1015 0.0280 86 O23 3d1- -0.0008 0.0020 -0.0010 0.0166 0.0067 0.0124 -0.0022 0.0011 0.0130 0.0199 87 O23 3d0 0.0006 0.0010 0.0024 0.0075 0.0259 -0.0025 0.0164 0.0297 0.0827 0.0404 88 O23 3d1+ -0.0005 0.0026 0.0008 0.0121 -0.0028 -0.0136 -0.0094 0.0140 0.0056 0.0096 89 O23 3d2+ 0.0009 0.0005 0.0029 0.0141 0.0172 0.0165 0.0068 0.0064 0.0565 -0.0206 90 N12 1s -0.0021 -0.0074 0.0054 -0.0116 0.0308 -0.0188 0.0008 -0.0129 0.0159 -0.0260 91 N12 2px 0.0046 0.0198 -0.0212 0.0266 -0.0718 0.0358 -0.0146 0.0435 -0.0287 0.0659 92 N12 2px 0.0035 0.0597 -0.0293 0.0460 -0.0715 0.0308 -0.0065 0.0218 -0.0525 -0.0062 93 N12 2py 0.0083 0.0400 -0.0240 0.0454 -0.1224 0.0735 -0.0061 0.0446 -0.0498 0.1111 94 N12 2py 0.0079 0.0502 -0.0522 0.0582 -0.1132 0.0579 -0.0428 0.0552 -0.0827 0.0035 95 N12 2pz 0.0082 0.0296 -0.0247 0.0242 -0.0965 0.0465 -0.0037 0.0304 -0.0857 0.0375 96 N12 2pz 0.0109 0.0559 -0.0345 0.0578 -0.1270 0.0642 -0.0410 0.0669 -0.0210 0.0687 97 N3 1s -0.0019 0.0077 -0.0052 -0.0064 0.0191 0.0063 -0.0022 0.0152 0.0031 -0.0190 98 N3 2px -0.0041 0.0203 -0.0102 -0.0168 0.0432 0.0155 -0.0028 0.0345 -0.0111 -0.0621 99 N3 2px -0.0036 0.0434 -0.0300 -0.0329 0.0534 0.0032 -0.0314 0.0391 0.0299 0.0062 100 N3 2pz 0.0097 -0.0493 0.0330 0.0274 -0.0940 -0.0265 0.0197 -0.0760 -0.0243 0.0799 101 N3 2pz 0.0120 -0.0888 0.0529 0.0373 -0.0983 -0.0259 0.0572 -0.0992 0.0104 0.0481 102 N45 1s 0.0020 0.0103 0.0068 0.0509 -0.0192 -0.0116 -0.0053 0.0121 -0.0201 -0.0611 103 N45 2px -0.0045 -0.0287 -0.0213 -0.1152 0.0356 0.0238 0.0164 -0.0521 0.0402 0.1209 104 N45 2px 0.0002 -0.0626 -0.0299 -0.1019 0.0350 0.0287 -0.0011 0.0406 0.0154 0.0415 105 N45 2py -0.0036 -0.0509 -0.0323 -0.2005 0.0631 0.0437 0.0149 -0.0376 0.0645 0.2100 106 N45 2py -0.0018 -0.0499 -0.0365 -0.1444 0.0328 -0.0023 0.0123 -0.1023 0.0338 0.0632 107 N45 2pz 0.0102 0.0418 0.0272 0.1481 -0.0409 -0.0262 -0.0122 0.0391 -0.0454 -0.1697 108 N45 2pz 0.0002 0.0672 0.0453 0.2681 -0.1397 -0.0989 -0.0189 0.0406 -0.1137 -0.1313 109 N6 1s 0.0026 -0.0098 -0.0081 0.0240 -0.0026 0.0208 0.0081 -0.0156 -0.0076 -0.0304 110 N6 2px 0.0128 -0.0551 -0.0436 0.1089 -0.0071 0.0886 0.0323 -0.0688 -0.0279 -0.1198 111 N6 2px 0.0179 -0.0780 -0.0637 0.0934 -0.0087 0.0674 0.0156 -0.0631 -0.0137 -0.0417 112 N6 2pz 0.0111 -0.0372 -0.0323 0.0695 -0.0037 0.0498 0.0192 -0.0458 -0.0155 -0.0846 113 N6 2pz 0.0108 -0.0585 -0.0385 0.1075 -0.0266 0.0808 0.0217 -0.0638 -0.0417 -0.0585 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0093 0.0091 0.0082 0.0069 0.0063 0.0058 0.0056 0.0055 0.0047 0.0040 1 FE1 1s -0.0565 0.0282 0.0929 0.0003 0.0026 -0.0003 -0.1487 -0.0193 -0.0012 0.0555 2 FE1 1s -0.1797 0.0892 0.2903 0.0020 0.0107 -0.0011 -0.5124 -0.0675 -0.0017 0.2158 3 FE1 1s 0.0274 -0.0109 -0.0224 -0.0032 -0.0096 0.0007 0.1585 0.0248 -0.0093 -0.1446 4 FE1 1s 0.6084 -0.3429 -0.7936 -0.0363 -0.0138 0.0184 1.5551 0.2014 0.0539 -0.4025 5 FE1 1s 0.2486 -0.1181 1.5209 0.1189 0.4723 0.0502 1.9227 0.0519 0.0772 0.6259 6 FE1 1s 0.0778 -0.0387 0.0777 0.0030 0.0237 0.0099 0.2129 0.0176 0.0078 0.0281 7 FE1 2px -0.0177 -0.0312 -0.0005 0.0037 0.0350 -0.0332 -0.0023 0.0063 0.0444 -0.0187 8 FE1 2px -0.1569 -0.2770 -0.0050 0.0333 0.3276 -0.3113 -0.0212 0.0569 0.4313 -0.1887 9 FE1 2px 0.0937 0.1610 -0.0010 -0.0291 -0.2526 0.2660 0.0195 -0.0579 -0.4173 0.2061 10 FE1 2px 0.1928 0.3308 0.0341 0.0666 -0.6632 0.3721 0.0309 -0.1758 -0.5442 0.1949 11 FE1 2px 0.0322 0.0453 0.0116 0.1188 0.0592 0.1717 0.0069 -0.1304 -0.0989 -0.1744 12 FE1 2pz -0.0326 0.0177 0.0494 0.0000 0.0051 0.0034 0.0364 0.0020 0.0003 0.0148 13 FE1 2pz -0.2873 0.1567 0.4418 -0.0001 0.0483 0.0323 0.3438 0.0189 0.0033 0.1570 14 FE1 2pz 0.1988 -0.1101 -0.3283 0.0011 -0.0384 -0.0282 -0.3091 -0.0182 0.0020 -0.1310 15 FE1 2pz 0.1690 -0.0620 -0.5287 -0.0091 -0.1498 -0.0554 -1.2027 -0.1055 -0.0707 -0.4307 16 FE1 2pz -0.2174 0.1194 -0.3417 -0.0053 -0.0944 -0.0130 -0.5575 -0.0305 -0.0221 -0.1531 17 FE1 3d0 -0.1469 0.0982 -0.0066 0.0236 0.0022 0.0158 -0.0506 -0.0120 -0.0088 -0.1273 18 FE1 3d0 0.2942 -0.1932 -0.0115 -0.0368 0.0069 -0.0278 0.1537 0.0323 0.0305 0.3755 19 FE1 3d0 -0.0633 0.0157 0.0752 -0.0729 -0.1160 -0.0120 0.2587 0.0906 -0.0496 0.2173 20 FE1 3d1+ 0.0741 0.0611 0.0002 0.4009 0.2714 0.2357 -0.0220 0.0162 0.1450 0.0028 21 FE1 3d1+ -0.1146 -0.0850 -0.0032 -0.7204 -0.5762 -0.5075 0.0324 0.0880 -0.2873 0.0897 22 FE1 3d1+ -0.0052 -0.0797 -0.0590 -0.0505 0.3473 -0.0216 0.0111 -0.0404 0.1109 -0.0381 23 FE1 3d2+ -0.0929 -0.1537 0.0180 0.1932 -0.3422 0.0531 -0.0149 0.3037 0.0677 -0.0432 24 FE1 3d2+ 0.1280 0.2012 -0.0263 -0.2628 0.6591 -0.0287 0.0309 -0.6479 -0.1179 0.0340 25 FE1 3d2+ 0.0435 0.0586 -0.0253 -0.1134 0.0453 0.0212 0.0264 -0.1050 -0.0356 -0.1382 26 FE1 4f0 0.0232 -0.0139 -0.0340 0.0015 -0.0015 -0.0008 -0.0092 0.0008 0.0080 0.0378 27 FE1 4f1+ -0.0022 0.0023 0.0049 0.0124 0.0045 -0.0221 0.0020 0.0067 -0.0291 0.0407 28 FE1 4f2+ -0.0016 -0.0050 -0.0014 -0.0030 -0.0008 -0.0027 0.0012 -0.0119 0.0064 -0.0235 29 FE1 4f3+ 0.0036 -0.0021 -0.0003 -0.0004 -0.0003 0.0002 -0.0056 -0.0007 0.0009 0.0032 30 FE2 1s -0.0749 0.0407 -0.0470 0.0048 0.0062 0.0007 0.1224 0.0086 0.0008 0.0294 31 FE2 1s -0.2484 0.1359 -0.1435 0.0164 0.0204 0.0022 0.4182 0.0284 0.0014 0.1049 32 FE2 1s 0.0679 -0.0399 -0.0078 -0.0052 -0.0036 0.0006 -0.1099 -0.0032 0.0050 -0.0365 33 FE2 1s 0.7651 -0.4087 0.4729 -0.0276 -0.0402 -0.0168 -1.3608 -0.1283 -0.0086 -0.4664 34 FE2 1s -0.8679 0.4622 -1.4418 -0.0805 -0.4358 -0.0567 -1.9567 -0.0931 -0.0878 -0.2329 35 FE2 1s -0.0039 -0.0043 -0.0896 -0.0084 -0.0228 -0.0073 -0.2096 -0.0143 -0.0055 -0.0419 36 FE2 2px -0.0134 -0.0270 0.0003 0.0242 -0.0128 0.0062 0.0054 -0.0448 -0.0217 -0.0074 37 FE2 2px -0.1164 -0.2340 0.0023 0.2178 -0.1173 0.0568 0.0500 -0.4164 -0.2022 -0.0709 38 FE2 2px 0.0711 0.1434 -0.0007 -0.1622 0.0870 -0.0450 -0.0430 0.3583 0.2000 0.0867 39 FE2 2px 0.1612 0.3535 -0.0346 -0.4115 0.3901 -0.1492 -0.0709 0.6056 0.2984 -0.2073 40 FE2 2px 0.0526 0.0826 0.0167 0.0272 0.0045 -0.2093 -0.0119 0.1334 0.1272 -0.0052 41 FE2 2pz 0.0365 -0.0209 0.0273 -0.0025 0.0029 0.0015 0.0335 0.0047 0.0014 0.0135 42 FE2 2pz 0.3145 -0.1801 0.2384 -0.0221 0.0266 0.0135 0.3084 0.0434 0.0138 0.1313 43 FE2 2pz -0.1920 0.1092 -0.1663 0.0168 -0.0184 -0.0121 -0.2549 -0.0371 -0.0104 -0.1236 44 FE2 2pz -0.5425 0.3352 -0.4700 0.0401 -0.1077 -0.0234 -1.2809 -0.1365 -0.0545 -0.3299 45 FE2 2pz -0.0754 0.0283 -0.3877 -0.0289 -0.1097 -0.0228 -0.5838 -0.0385 -0.0209 -0.0943 46 FE2 3d0 -0.0403 0.0305 -0.2415 0.0233 0.0022 0.0042 -0.0101 -0.0027 0.0212 0.1302 47 FE2 3d0 0.0340 -0.0302 0.3781 -0.0416 -0.0088 -0.0049 -0.0366 0.0001 -0.0475 -0.3236 48 FE2 3d0 0.0074 0.0421 0.1363 0.0721 -0.0050 -0.0241 -0.4521 -0.0839 -0.0123 -0.1511 49 FE2 3d1+ -0.0557 -0.0816 -0.0206 -0.2268 0.0362 0.3770 -0.0210 0.0986 0.1298 0.0664 50 FE2 3d1+ 0.0938 0.1376 0.0400 0.4394 -0.0952 -0.8197 0.0482 -0.2381 -0.1818 -0.1745 51 FE2 3d1+ 0.0191 0.0113 -0.0346 -0.0736 0.2797 -0.0404 0.0002 0.1291 -0.0227 -0.2364 52 FE2 3d2+ -0.0659 -0.1124 -0.0143 -0.0566 0.1947 0.0307 -0.0278 0.2038 -0.2897 -0.0881 53 FE2 3d2+ 0.1036 0.1695 0.0262 0.1354 -0.3477 -0.1520 0.0602 -0.4226 0.6182 0.1630 54 FE2 3d2+ 0.0428 0.1140 0.0242 -0.1114 -0.1423 0.0662 -0.0242 0.0283 0.0952 0.0365 55 FE2 4f0 0.0047 -0.0033 0.0073 -0.0010 0.0004 -0.0005 0.0183 0.0014 0.0019 0.0220 56 FE2 4f1+ 0.0033 0.0065 0.0001 0.0119 0.0045 0.0014 -0.0022 0.0179 0.0100 0.0261 57 FE2 4f2+ 0.0044 0.0080 0.0006 0.0003 -0.0041 -0.0050 -0.0006 0.0102 0.0013 0.0159 58 FE2 4f3+ -0.0015 0.0009 -0.0060 0.0007 0.0000 0.0000 0.0007 0.0000 -0.0004 -0.0096 59 H1 1s -0.0051 0.1178 0.0386 0.0540 -0.0034 -0.0324 -0.0266 0.0996 -0.0560 0.0547 60 H1 1s 0.0025 0.0920 -0.0027 0.0259 0.0198 -0.0104 -0.0227 0.0711 -0.0044 0.0965 61 H23 1s -0.1446 -0.0247 0.0640 -0.0601 -0.0055 0.0375 -0.0296 -0.1071 0.0420 -0.2777 62 H23 1s -0.1235 -0.0178 -0.0150 -0.0238 -0.0239 0.0052 -0.0108 -0.0717 0.0010 0.0401 63 O1 1s 0.1571 0.6594 -0.0762 0.0603 -0.0343 -0.0370 -0.0063 -0.0325 0.0360 0.1254 64 O1 1s 0.0209 0.1583 -0.0767 -0.0318 -0.0828 -0.0418 -0.0228 0.0228 0.0489 0.2081 65 O1 2px 0.0717 0.1951 0.0280 0.1559 0.0696 -0.0286 0.0134 -0.0098 -0.0172 0.0990 66 O1 2px 0.0014 -0.1708 -0.0137 -0.0177 0.0280 0.0131 0.0301 -0.2039 0.0943 -0.2535 67 O1 2px -0.0435 -0.2251 -0.0062 -0.0425 -0.0268 0.0151 0.0075 -0.0816 0.0130 -0.0203 68 O1 2pz -0.1084 -0.0287 -0.1239 0.0621 -0.1510 -0.0041 0.1782 -0.1246 -0.2009 -0.0858 69 O1 2pz 0.1105 0.0240 0.1626 -0.1023 0.0566 -0.2471 -0.3697 0.2420 0.3712 0.1180 70 O1 2pz -0.0362 0.1157 -0.0805 -0.1823 -0.0900 -0.3513 -0.4505 0.4068 0.4245 0.1329 71 O1 3d0 0.0543 0.0403 -0.0602 -0.1128 -0.0277 0.0333 -0.0011 -0.1207 0.1071 -0.0678 72 O1 3d1+ 0.0109 0.0154 -0.0036 -0.0300 -0.0306 -0.2619 -0.3066 0.1237 0.2761 -0.0511 73 O1 3d2+ 0.0096 0.0647 0.0425 0.0793 0.0243 -0.0410 -0.0108 0.0468 -0.0458 0.1144 74 O23 1s -0.6044 -0.3683 -0.2271 -0.0018 0.0313 0.0656 -0.0183 0.0138 0.0004 0.3231 75 O23 1s -0.1366 -0.0633 -0.1682 0.0701 0.0511 0.0616 -0.0501 -0.0293 -0.0275 0.2312 76 O23 2px 0.2408 0.3427 -0.0097 0.1457 0.0107 0.0061 -0.0350 0.2522 -0.1500 -0.0237 77 O23 2px -0.2807 -0.3649 -0.0052 -0.2035 0.0781 -0.0355 0.0307 -0.5789 0.3027 0.0059 78 O23 2px -0.2747 -0.3065 -0.0481 -0.2576 -0.0301 0.0166 0.0520 -0.3308 0.1502 0.2769 79 O23 2py 0.0828 -0.0386 -0.0299 0.0996 0.0706 -0.0358 -0.0210 -0.1588 0.0704 0.1509 80 O23 2py -0.0789 0.1480 0.0269 0.0994 -0.0105 0.0406 -0.0196 0.0897 -0.0798 -0.4110 81 O23 2py -0.1282 0.0359 -0.0262 0.1009 0.0518 0.0103 0.0059 0.0693 -0.0548 0.0638 82 O23 2pz -0.1057 0.1598 -0.2673 -0.0333 0.1498 0.0045 0.2946 0.1657 0.1877 -0.1398 83 O23 2pz 0.1346 -0.1775 0.3318 0.0501 -0.0913 0.2354 -0.6701 -0.3289 -0.3701 0.2710 84 O23 2pz -0.1158 -0.0901 -0.2340 0.0237 -0.1991 0.3324 -0.7398 -0.4095 -0.4575 0.0297 85 O23 3d2- -0.0370 0.0189 0.0685 0.0125 -0.0372 0.0399 -0.0218 0.1247 -0.1121 -0.6708 86 O23 3d1- -0.0067 0.0214 0.0089 -0.0928 0.1362 -0.3245 0.5088 0.2066 0.0968 -0.1076 87 O23 3d0 0.0282 -0.0796 -0.1141 0.1346 0.0303 -0.0255 -0.0338 0.1213 -0.0854 0.1009 88 O23 3d1+ 0.0023 0.0145 0.0165 0.1080 -0.2212 0.0882 0.3019 0.0715 0.4019 -0.0172 89 O23 3d2+ 0.0798 0.0883 -0.0302 0.2070 0.0124 -0.0141 -0.0229 0.3087 -0.2394 -0.0127 90 N12 1s -0.0870 0.0213 0.1098 0.0048 0.0286 -0.0275 -0.0141 0.0179 0.0003 0.0564 91 N12 2px 0.1558 -0.0166 -0.2049 -0.0586 -0.0814 0.0214 0.0387 -0.0381 -0.0266 -0.1057 92 N12 2px -0.0439 -0.1060 -0.0301 -0.0349 -0.2292 -0.1049 -0.0381 0.1168 -0.1011 0.1513 93 N12 2py 0.2498 -0.0726 -0.3522 -0.0105 -0.1530 0.0827 0.0598 -0.0124 -0.0087 -0.1833 94 N12 2py 0.0401 0.0026 -0.0798 -0.1679 -0.2325 -0.1348 -0.0504 0.1554 -0.1040 0.1368 95 N12 2pz 0.2435 -0.0695 -0.3082 -0.0424 -0.1132 0.0473 0.0590 -0.0299 -0.0239 -0.1288 96 N12 2pz 0.0544 -0.0413 -0.0733 -0.0618 -0.2351 -0.1025 -0.1014 0.1162 -0.0860 0.1395 97 N3 1s -0.0193 0.0328 0.0467 -0.0055 -0.0220 0.0371 0.0006 -0.0271 0.0123 -0.0859 98 N3 2px -0.0148 0.0498 0.0783 0.0016 -0.0499 0.0823 -0.0042 -0.0479 0.0356 -0.1669 99 N3 2px -0.0296 -0.0102 0.0491 -0.0767 -0.1466 -0.1015 0.0071 0.1162 -0.0897 0.3255 100 N3 2pz 0.0790 -0.1267 -0.1962 0.0591 0.1810 -0.1222 0.0117 0.0721 -0.0117 0.3054 101 N3 2pz 0.0694 -0.0054 -0.0550 0.0955 0.3179 0.1730 -0.0423 -0.2358 0.1905 -0.6239 102 N45 1s -0.1086 0.0399 -0.0612 0.0417 -0.0185 -0.0086 -0.0023 -0.0394 -0.0204 -0.0243 103 N45 2px 0.1942 -0.0597 0.1080 -0.1015 0.0343 0.0678 -0.0079 0.0787 0.0592 0.0440 104 N45 2px -0.0002 -0.1388 0.0464 -0.0062 0.1353 0.0634 0.0039 0.0451 -0.0752 -0.0773 105 N45 2py 0.3236 -0.1309 0.1882 -0.1536 0.0882 0.0553 -0.0149 0.1612 0.0289 0.0549 106 N45 2py 0.1112 -0.0243 0.1235 -0.0962 -0.0105 0.1689 -0.0100 0.0405 -0.0498 -0.0410 107 N45 2pz -0.2859 0.1111 -0.1927 0.1306 -0.0576 -0.0667 0.0160 -0.1248 -0.0493 -0.0370 108 N45 2pz -0.0325 0.0747 0.0494 0.1039 -0.1284 -0.1196 -0.1550 -0.1039 0.0650 0.0482 109 N6 1s -0.0432 0.0452 -0.0319 -0.0349 0.0178 0.0061 -0.0090 0.0356 0.0182 -0.0042 110 N6 2px -0.1537 0.1515 -0.1154 -0.1607 0.0903 0.0694 -0.0299 0.1672 0.0463 -0.0283 111 N6 2px -0.0899 -0.0035 -0.0836 -0.1052 0.0344 0.1931 -0.0222 0.0721 -0.0924 0.0596 112 N6 2pz -0.1185 0.1168 -0.1027 -0.1105 0.0554 0.0592 -0.0178 0.1191 0.0510 -0.0013 113 N6 2pz -0.0446 -0.0013 -0.0097 -0.0619 0.0968 0.1127 -0.0811 0.0699 -0.0710 -0.0464 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0675 0.0388 -0.0866 0.0523 -0.0244 0.0032 -0.0171 -0.0029 -0.0095 -0.1327 2 FE1 1s 0.2660 0.1548 -0.3281 0.1747 -0.0810 0.0125 -0.0680 -0.0116 -0.0447 -0.5281 3 FE1 1s -0.1911 -0.1177 0.1816 0.0038 -0.0035 -0.0066 0.0567 0.0080 0.0644 0.3429 4 FE1 1s -0.4277 -0.1737 1.1694 -1.1429 0.4992 -0.0790 -0.2583 0.0035 -0.6136 0.3263 5 FE1 1s 1.1187 0.7699 -0.2291 1.2630 -0.1411 0.5025 1.7959 -0.0302 -0.1423 -1.2372 6 FE1 1s 0.0694 0.0586 0.0365 -0.0412 0.0432 0.0227 0.0875 0.0078 0.0318 -0.0881 7 FE1 2px 0.0189 -0.0168 0.0003 -0.0051 -0.0145 -0.0017 0.0015 0.0315 -0.0005 0.0013 8 FE1 2px 0.1873 -0.1664 0.0024 -0.0502 -0.1440 -0.0248 0.0158 0.3446 -0.0064 0.0165 9 FE1 2px -0.2129 0.1897 -0.0023 0.0571 0.1763 0.0165 -0.0191 -0.4215 0.0059 -0.0179 10 FE1 2px 0.1997 -0.5536 0.0957 0.0651 0.1994 -0.1283 -0.0041 0.4400 -0.0048 -0.0153 11 FE1 2px 0.0268 0.1603 -0.0551 0.0169 -0.0723 -0.0020 0.0111 0.0151 -0.0019 -0.0043 12 FE1 2pz 0.0219 0.0193 0.0352 0.0323 -0.0165 -0.0002 -0.0148 -0.0012 -0.0115 0.0341 13 FE1 2pz 0.2327 0.2020 0.3542 0.3395 -0.1724 -0.0015 -0.1502 -0.0129 -0.1161 0.3609 14 FE1 2pz -0.1956 -0.1870 -0.3931 -0.4032 0.2084 0.0057 0.2117 0.0160 0.1658 -0.4508 15 FE1 2pz -0.5402 -0.2485 -0.0791 -0.4391 0.1765 -0.0480 -0.5095 0.0187 -0.2916 0.3411 16 FE1 2pz -0.2823 -0.2048 0.0222 0.0601 -0.1354 -0.1116 -0.4933 -0.0107 0.0585 0.3274 17 FE1 3d0 -0.1576 -0.0754 -0.0656 0.0224 -0.0131 -0.0012 0.0196 -0.0025 0.0369 0.0153 18 FE1 3d0 0.4737 0.2336 0.2517 -0.0745 0.0494 0.0073 -0.0040 0.0065 -0.0511 -0.0282 19 FE1 3d0 0.0452 -0.1374 -0.0278 0.1941 -0.1470 -0.0725 0.1482 0.0316 0.4101 -0.0390 20 FE1 3d1+ 0.0156 -0.0862 0.0045 0.0171 0.0396 -0.0161 -0.0031 -0.0958 0.0064 0.0014 21 FE1 3d1+ -0.0774 0.1115 0.0111 -0.1018 -0.1377 0.0865 -0.0007 0.2050 -0.0186 0.0053 22 FE1 3d1+ -0.1620 0.2479 -0.0107 -0.0728 0.0040 -0.1016 0.0074 -0.3939 -0.0313 0.0307 23 FE1 3d2+ 0.0354 0.0008 -0.0060 0.0130 0.0326 0.0205 -0.0086 -0.1779 0.0083 0.0028 24 FE1 3d2+ -0.0542 0.0409 -0.0010 0.0100 -0.0476 -0.0753 0.0240 0.4334 -0.0147 -0.0116 25 FE1 3d2+ 0.0228 0.0607 -0.0070 -0.0941 0.0537 -0.0188 -0.0075 -0.3306 -0.0313 0.0204 26 FE1 4f0 0.0677 0.0444 0.0652 -0.0897 0.0493 0.0040 0.1369 0.0241 0.4025 -0.7007 27 FE1 4f1+ -0.0410 0.0294 0.0003 -0.0065 -0.0521 0.0412 -0.0043 0.0552 -0.0251 0.0569 28 FE1 4f2+ 0.0232 -0.0122 -0.0015 0.0138 0.0162 -0.0337 0.0041 0.0633 -0.0019 -0.0072 29 FE1 4f3+ 0.0103 0.0125 0.0378 -0.0064 0.0010 -0.0008 -0.0137 0.0041 0.0114 -0.1113 30 FE2 1s 0.0329 0.0099 -0.0755 -0.0231 0.0036 -0.0107 -0.1183 0.0035 0.0394 0.0303 31 FE2 1s 0.1156 0.0322 -0.3001 -0.0857 0.0144 -0.0399 -0.4595 0.0125 0.1327 0.1306 32 FE2 1s -0.0329 0.0006 0.2159 0.0352 -0.0094 0.0172 0.2777 -0.0019 0.0187 -0.1291 33 FE2 1s -0.4807 -0.1252 0.8961 0.2569 0.0011 0.1467 0.7630 -0.0950 -1.5245 -0.0739 34 FE2 1s -0.6923 -0.6107 -0.7242 -0.9158 -0.0532 -0.5265 -2.0897 0.0576 0.9147 1.3117 35 FE2 1s -0.0829 -0.0637 -0.0361 -0.0085 -0.0205 -0.0216 -0.0405 -0.0087 -0.0588 0.0748 36 FE2 2px 0.0169 -0.0193 0.0021 0.0041 0.0105 0.0150 -0.0010 -0.0116 0.0002 0.0012 37 FE2 2px 0.1633 -0.1878 0.0205 0.0446 0.1111 0.1482 -0.0101 -0.1258 0.0021 0.0121 38 FE2 2px -0.1824 0.2013 -0.0218 -0.0511 -0.1278 -0.1841 0.0128 0.1472 -0.0027 -0.0154 39 FE2 2px 0.1359 0.0570 -0.0232 -0.1088 -0.2992 -0.4114 0.0691 -0.3516 -0.0161 0.0017 40 FE2 2px 0.0101 -0.0239 -0.0017 0.1336 0.2480 0.1975 -0.0446 0.0918 0.0171 0.0071 41 FE2 2pz 0.0169 0.0084 -0.0029 -0.0091 0.0072 0.0040 0.0447 -0.0015 -0.0206 0.0096 42 FE2 2pz 0.1664 0.0836 -0.0159 -0.0890 0.0724 0.0416 0.4739 -0.0163 -0.2188 0.1062 43 FE2 2pz -0.1520 -0.0721 0.0648 0.1037 -0.0817 -0.0456 -0.5367 0.0201 0.2722 -0.1401 44 FE2 2pz -0.4099 -0.1923 -0.2884 -0.1100 -0.0235 -0.0817 -0.6457 -0.0011 -0.0041 0.6434 45 FE2 2pz -0.2178 -0.1774 -0.2150 -0.2980 0.0574 -0.0892 -0.2232 0.0005 -0.0712 0.2489 46 FE2 3d0 0.1997 0.1356 0.2513 -0.0413 0.0299 0.0099 0.1640 0.0100 0.1919 0.1465 47 FE2 3d0 -0.4916 -0.3249 -0.5626 0.1077 -0.0819 -0.0277 -0.3883 -0.0271 -0.4838 -0.3041 48 FE2 3d0 -0.0597 0.0476 -0.1310 -0.0140 0.1237 0.0911 -0.0469 0.0237 0.1578 0.2979 49 FE2 3d1+ -0.0372 -0.0401 0.0019 -0.0226 -0.0483 0.0048 0.0019 -0.0541 0.0004 0.0027 50 FE2 3d1+ 0.1017 0.0904 -0.0078 0.1441 0.2815 0.0164 -0.0188 0.1325 0.0080 -0.0058 51 FE2 3d1+ 0.1378 0.0142 -0.0207 -0.0932 -0.1504 -0.0185 0.0317 -0.3144 -0.0375 0.0091 52 FE2 3d2+ 0.0521 0.0469 -0.0043 -0.0211 -0.0341 -0.0260 0.0016 0.0997 -0.0032 -0.0028 53 FE2 3d2+ -0.0986 -0.0994 0.0070 0.1019 0.1811 0.0823 -0.0117 -0.2278 0.0092 0.0065 54 FE2 3d2+ 0.0361 -0.0324 0.0059 0.0209 -0.0099 -0.0558 -0.0243 0.2034 0.0434 0.0055 55 FE2 4f0 0.0289 0.0151 0.0272 -0.0091 0.0060 0.0014 0.0400 0.0011 0.0353 0.0263 56 FE2 4f1+ -0.0274 0.0100 0.0007 -0.0122 -0.0216 0.0223 -0.0009 0.0062 0.0007 0.0020 57 FE2 4f2+ -0.0212 0.0177 -0.0004 -0.0201 -0.0342 0.0135 -0.0005 0.0292 -0.0007 -0.0014 58 FE2 4f3+ -0.0116 -0.0051 0.0134 0.0090 -0.0066 -0.0020 -0.0359 -0.0019 -0.0409 -0.0306 59 H1 1s -0.2381 0.0624 0.0549 -0.0267 -0.0370 0.0134 0.1023 0.0311 0.0886 0.0294 60 H1 1s -0.0456 0.1096 -0.0987 -0.0478 0.0085 0.0464 -0.0234 0.0262 0.0286 -0.0553 61 H23 1s -0.0178 -0.1724 0.1098 0.0295 0.0388 -0.0046 0.1919 -0.0235 0.1836 0.0609 62 H23 1s 0.2054 -0.0384 -0.1772 -0.0461 0.0442 -0.0417 -0.0051 -0.0108 0.0738 -0.1570 63 O1 1s 0.3845 -0.1985 -0.0952 -0.3011 -0.2996 0.2617 -0.1059 -0.0609 -0.1215 -0.2432 64 O1 1s 0.2431 -0.0860 -0.0128 -0.2980 -0.3844 0.3507 -0.1742 -0.1081 -0.1008 -0.3327 65 O1 2px -0.1155 0.0262 -0.0031 -0.0619 -0.0854 0.0831 0.0211 0.0176 0.0534 -0.0459 66 O1 2px 0.3526 -0.1487 -0.0383 0.1755 0.2694 -0.1958 -0.0729 -0.0370 -0.1895 0.1182 67 O1 2px -0.0533 -0.1517 0.3009 0.0696 -0.1064 -0.0795 -0.0451 -0.0687 -0.0708 0.0449 68 O1 2pz -0.1079 -0.0267 -0.0843 -0.0125 -0.0308 -0.0047 -0.0586 0.0498 -0.0411 0.0319 69 O1 2pz 0.1711 0.0921 0.1272 0.0572 0.0503 0.0274 0.1226 -0.1905 0.0520 -0.0621 70 O1 2pz -0.0456 -0.1062 0.0240 -0.0866 -0.0845 -0.1239 -0.2842 0.1720 0.2272 0.1436 71 O1 3d0 0.1383 -0.0288 0.2688 0.2251 0.2247 -0.5259 -0.2713 -0.1170 -0.2204 -0.1880 72 O1 3d1+ 0.0239 0.1078 -0.0237 0.0110 -0.1162 -0.0569 0.0186 -0.0782 -0.0624 0.1467 73 O1 3d2+ -0.5204 0.1656 0.2614 0.1396 0.0814 -0.2670 0.0596 0.0340 0.1421 -0.0155 74 O23 1s 0.2194 0.5261 -0.2895 0.0051 0.4429 -0.2567 -0.1851 0.0734 -0.2402 -0.5094 75 O23 1s 0.3332 0.3996 -0.1167 0.1351 0.4505 -0.3629 -0.2969 0.1362 -0.1996 -0.6983 76 O23 2px 0.0326 0.0335 0.0122 -0.0672 -0.0956 0.1160 -0.0211 -0.0174 -0.0569 0.0456 77 O23 2px -0.0790 -0.0496 0.0219 0.1494 0.2149 -0.2227 0.0716 0.0414 0.2025 -0.1255 78 O23 2px 0.0109 -0.0516 -0.2244 -0.2333 -0.1215 -0.0312 0.0863 -0.1879 0.0720 -0.0566 79 O23 2py -0.1191 0.0294 0.0246 -0.0221 -0.0464 0.0294 -0.0412 0.0199 -0.0966 0.0940 80 O23 2py 0.3247 -0.1836 0.0353 0.1425 0.1634 -0.0983 0.1452 -0.0290 0.3571 -0.2584 81 O23 2py 0.2493 0.0087 -0.4644 -0.1184 0.1018 -0.0519 0.1431 0.0387 0.1076 -0.1151 82 O23 2pz -0.2155 -0.1820 -0.1670 0.0145 0.0207 -0.0119 -0.1319 -0.0560 -0.0724 0.0777 83 O23 2pz 0.3527 0.2312 0.2700 0.0445 -0.0787 0.0060 0.2813 0.1992 0.0861 -0.1652 84 O23 2pz -0.0889 -0.1436 0.0513 -0.3917 -0.0478 -0.2373 -0.5633 -0.1413 0.3357 0.3231 85 O23 3d2- 0.1377 -0.3704 0.4525 0.1997 -0.0643 0.0014 0.0770 0.1406 0.2379 -0.0138 86 O23 3d1- -0.0171 0.0480 -0.0051 -0.0439 0.0364 0.0076 -0.0259 -0.6167 0.1391 -0.2677 87 O23 3d0 -0.0326 0.1592 0.5407 0.0241 -0.3794 0.4782 -0.5955 0.1014 -0.4268 -0.3806 88 O23 3d1+ -0.0586 0.0261 -0.0255 -0.0778 -0.1992 -0.1458 0.0345 0.9602 -0.0049 -0.1555 89 O23 3d2+ 0.2863 0.1446 -0.2913 0.0785 0.3546 -0.4950 0.0008 0.2915 -0.1835 0.0252 90 N12 1s 0.0044 -0.0852 0.0698 -0.1706 0.0877 -0.0104 -0.0197 0.0052 -0.0199 0.0060 91 N12 2px -0.0182 0.1368 -0.1142 0.2440 -0.1350 0.0247 0.0287 0.0247 0.0223 0.0104 92 N12 2px -0.1049 -0.3330 0.2272 -0.5197 0.2392 -0.0039 -0.1189 0.1760 -0.0752 0.0826 93 N12 2py -0.0277 0.2230 -0.1953 0.4194 -0.2206 0.0453 0.0454 -0.0414 0.0419 0.0185 94 N12 2py -0.1851 -0.4776 0.3819 -0.9365 0.4715 -0.1580 -0.1952 -0.0617 -0.1517 0.1573 95 N12 2pz 0.0014 0.2133 -0.1419 0.3562 -0.1943 0.0359 0.0322 -0.0055 0.0242 0.0142 96 N12 2pz -0.0435 -0.3501 0.3121 -0.9124 0.4588 -0.0367 -0.2324 0.1459 -0.2652 0.1210 97 N3 1s -0.0003 0.1197 0.0040 -0.0682 0.0227 0.0043 -0.0045 -0.0009 -0.0076 0.0011 98 N3 2px 0.0169 0.2240 0.0145 -0.1158 0.0385 0.0160 -0.0124 -0.0092 -0.0160 0.0003 99 N3 2px 0.0978 -0.2993 -0.0305 0.2534 -0.0658 -0.0265 0.0597 -0.0311 0.0246 -0.0638 100 N3 2pz -0.0119 -0.4323 -0.0134 0.2260 -0.0640 -0.0363 0.0153 0.0031 0.0152 0.0171 101 N3 2pz -0.0725 0.7146 0.0242 -0.5696 0.2084 0.0406 -0.1160 -0.1422 -0.1597 0.0721 102 N45 1s -0.0145 -0.0153 0.0139 -0.0325 -0.1060 -0.0634 0.1378 -0.0383 -0.1394 -0.0443 103 N45 2px 0.0251 0.0241 -0.0127 0.0482 0.1536 0.1065 -0.1769 0.0426 0.1921 0.0699 104 N45 2px -0.0231 0.0118 0.0982 -0.1210 -0.3468 -0.1391 0.4723 -0.2102 -0.4124 -0.1506 105 N45 2py 0.0568 0.0535 -0.0250 0.0726 0.2480 0.1654 -0.3128 0.1055 0.3373 0.1208 106 N45 2py -0.0425 -0.0261 0.1756 -0.1100 -0.4354 -0.3295 0.7546 -0.0975 -0.6448 -0.2519 107 N45 2pz -0.0093 -0.0191 0.0559 -0.0598 -0.1910 -0.1268 0.2966 -0.0699 -0.2469 -0.0667 108 N45 2pz 0.0042 0.0357 -0.1204 0.1315 0.4931 0.2795 -0.7463 0.2626 0.7702 0.3841 109 N6 1s -0.0218 -0.0031 0.0076 0.0609 0.1103 0.0866 0.0454 0.0249 -0.0610 -0.0187 110 N6 2px -0.0661 -0.0105 0.0139 0.1683 0.3050 0.2609 0.1124 0.0766 -0.1715 -0.0595 111 N6 2px 0.0585 -0.0053 -0.1014 -0.3650 -0.6650 -0.5775 -0.3231 -0.1293 0.3547 0.1311 112 N6 2pz -0.0385 -0.0018 0.0290 0.1184 0.2153 0.1849 0.1087 0.0477 -0.1137 -0.0281 113 N6 2pz 0.0544 0.0253 -0.0684 -0.2792 -0.4615 -0.3621 -0.2493 -0.1836 0.3229 0.1765 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0055 0.0177 -0.1505 -0.0707 0.0064 -0.0951 -0.3673 0.0109 0.0285 -0.1248 2 FE1 1s 0.0232 0.0734 -0.6462 -0.3028 0.0273 -0.3966 -1.5922 0.0478 0.1264 -0.5487 3 FE1 1s -0.0206 -0.0559 0.5882 0.2728 -0.0242 0.2952 1.4376 -0.0455 -0.1239 0.5209 4 FE1 1s 0.0179 -0.0352 -0.2679 -0.1237 0.0215 0.4312 -0.1411 0.0181 0.0442 -0.0552 5 FE1 1s -0.0700 -0.0877 -1.1649 -0.4109 0.0161 -0.3109 1.1287 -0.0348 -0.1249 1.0458 6 FE1 1s 0.0009 0.0087 -0.0827 -0.0453 0.0076 0.0094 0.0814 -0.0024 -0.0129 0.0814 7 FE1 2px 0.0088 0.0574 0.0247 -0.0379 0.0190 -0.0036 0.0007 0.0007 -0.0049 -0.0006 8 FE1 2px 0.0952 0.6526 0.2976 -0.4611 0.2269 -0.0439 0.0069 0.0166 -0.0594 -0.0067 9 FE1 2px -0.1261 -0.8058 -0.3839 0.5952 -0.3105 0.0586 -0.0091 -0.0115 0.0835 0.0091 10 FE1 2px 0.0418 0.1286 0.3207 -0.5312 0.1776 -0.0296 -0.0256 -0.2758 -0.2022 -0.0399 11 FE1 2px 0.0968 0.0246 0.0218 -0.0463 -0.0320 -0.0046 0.0105 -0.0566 -0.0021 -0.0009 12 FE1 2pz 0.0000 0.0001 0.0202 0.0049 0.0021 0.0552 -0.0240 0.0013 0.0019 -0.0099 13 FE1 2pz -0.0004 -0.0002 0.2544 0.0652 0.0253 0.6715 -0.2813 0.0158 0.0247 -0.1273 14 FE1 2pz -0.0005 -0.0046 -0.3329 -0.0841 -0.0338 -0.8946 0.4196 -0.0224 -0.0347 0.1850 15 FE1 2pz 0.0324 0.0694 0.5254 0.1910 0.0124 0.7187 -1.2659 0.0454 0.0960 -0.6403 16 FE1 2pz 0.0034 -0.0084 0.2700 0.1185 -0.0133 -0.0739 -0.2340 0.0069 0.0366 -0.2669 17 FE1 3d0 -0.0011 0.0039 0.0287 0.0079 0.0015 0.0511 -0.0223 0.0008 0.0027 -0.0230 18 FE1 3d0 0.0003 -0.0193 -0.1399 -0.0447 -0.0035 -0.1331 0.0946 -0.0043 -0.0157 0.1230 19 FE1 3d0 -0.0021 0.0580 -0.0355 -0.1050 0.0224 -0.1190 0.3667 -0.0111 -0.0285 0.0672 20 FE1 3d1+ -0.0693 -0.0502 -0.0177 0.0320 -0.0167 0.0122 -0.0090 -0.0113 -0.0130 -0.0060 21 FE1 3d1+ 0.1612 0.2481 0.0610 -0.0928 0.0899 -0.0288 0.0175 0.0674 0.0545 0.0165 22 FE1 3d1+ -0.0740 0.1291 -0.0377 0.0959 -0.0577 0.0833 -0.0821 0.1018 0.0239 -0.0356 23 FE1 3d2+ -0.1251 0.0964 0.0248 -0.0396 -0.0029 -0.0021 -0.0030 -0.0017 0.0026 -0.0021 24 FE1 3d2+ 0.3116 -0.3208 -0.0741 0.1098 -0.0213 0.0023 0.0151 -0.0202 -0.0218 0.0066 25 FE1 3d2+ -0.1402 0.0953 0.0034 0.0220 0.0193 0.0382 -0.0465 -0.0951 -0.0121 -0.0373 26 FE1 4f0 0.0125 0.0345 0.3072 0.1911 -0.0310 0.3308 0.0722 0.0020 0.0210 -0.1033 27 FE1 4f1+ 0.0584 0.6085 -0.3250 0.5248 -0.4249 0.0463 0.0227 -0.1168 -0.0586 -0.0161 28 FE1 4f2+ 0.0842 -0.2623 -0.0492 0.0838 -0.0207 0.0262 -0.0252 -0.3217 -0.1855 -0.0528 29 FE1 4f3+ 0.0056 0.0214 -0.1100 -0.0530 0.0029 -0.0990 -0.2636 -0.0112 -0.0595 0.2039 30 FE2 1s 0.0027 -0.0058 0.1691 0.1072 -0.0221 -0.1776 0.0643 -0.0015 0.0072 -0.0648 31 FE2 1s 0.0106 -0.0236 0.7026 0.4439 -0.0918 -0.7428 0.2788 -0.0059 0.0324 -0.2882 32 FE2 1s -0.0056 0.0180 -0.5575 -0.3440 0.0705 0.5846 -0.2623 0.0039 -0.0334 0.2922 33 FE2 1s -0.0315 -0.0110 -0.2138 -0.1731 0.0441 0.5805 0.0228 0.0026 0.0124 -0.0967 34 FE2 1s 0.0764 0.0798 1.2586 0.4962 -0.0464 -0.1536 -1.0363 0.0291 0.1353 -1.1169 35 FE2 1s 0.0004 -0.0036 0.0971 0.0473 -0.0038 0.0631 -0.1172 0.0044 0.0116 -0.0797 36 FE2 2px 0.0212 0.0180 -0.0129 0.0335 0.0610 -0.0008 0.0005 0.0376 0.0139 0.0036 37 FE2 2px 0.2327 0.1973 -0.1490 0.3890 0.7180 -0.0098 0.0061 0.4460 0.1647 0.0430 38 FE2 2px -0.2889 -0.2479 0.1832 -0.4786 -0.8802 0.0120 -0.0082 -0.5912 -0.2170 -0.0564 39 FE2 2px 0.2606 0.0059 -0.1577 0.3149 0.2161 0.0159 0.0064 0.6544 0.2065 0.0543 40 FE2 2px 0.0592 -0.0119 -0.0317 0.0625 0.0089 0.0029 -0.0007 0.0137 0.0024 0.0003 41 FE2 2pz -0.0009 -0.0009 0.0316 0.0202 -0.0043 -0.0507 -0.0157 0.0003 0.0037 -0.0224 42 FE2 2pz -0.0101 -0.0113 0.3672 0.2360 -0.0506 -0.5914 -0.1831 0.0028 0.0432 -0.2603 43 FE2 2pz 0.0121 0.0120 -0.4477 -0.2840 0.0610 0.7359 0.2485 -0.0048 -0.0597 0.3634 44 FE2 2pz 0.0120 0.0033 0.3286 0.1327 -0.0017 -0.1146 -0.6884 0.0329 0.1151 -0.7256 45 FE2 2pz 0.0130 0.0271 0.3542 0.1316 -0.0067 0.1822 -0.3696 0.0109 0.0338 -0.2972 46 FE2 3d0 -0.0023 -0.0054 -0.0622 -0.0301 0.0013 -0.0254 -0.0248 -0.0023 -0.0087 0.0505 47 FE2 3d0 0.0061 0.0153 0.1778 0.0788 0.0009 0.1215 0.0218 0.0085 0.0260 -0.1588 48 FE2 3d0 -0.0175 -0.0160 -0.0164 -0.0142 -0.0063 0.1212 -0.2737 0.0006 0.0287 -0.1587 49 FE2 3d1+ 0.1387 0.0311 -0.0127 0.0347 0.0704 0.0013 0.0005 0.0060 -0.0153 -0.0018 50 FE2 3d1+ -0.3217 -0.1357 0.0378 -0.1153 -0.2848 -0.0040 0.0003 -0.0294 0.0251 0.0027 51 FE2 3d1+ 0.2763 0.0141 -0.0304 0.0630 -0.1075 0.0477 -0.0342 0.1164 -0.0037 -0.0187 52 FE2 3d2+ -0.2445 0.0025 -0.0279 0.0586 0.0789 -0.0008 0.0012 0.0433 0.0515 0.0103 53 FE2 3d2+ 0.5820 -0.0467 0.0743 -0.1632 -0.2654 0.0058 -0.0063 -0.1234 -0.1421 -0.0303 54 FE2 3d2+ -0.2960 0.0517 -0.0565 0.0887 0.0840 -0.0412 0.0399 0.1423 0.1304 0.0445 55 FE2 4f0 0.0016 -0.0041 -0.2854 -0.1635 0.0255 -0.0163 0.4998 -0.0016 0.0148 0.0482 56 FE2 4f1+ 0.0412 0.0655 0.0023 0.0311 0.2527 -0.0081 -0.0075 -0.6995 0.6349 0.0806 57 FE2 4f2+ -0.1302 0.0518 -0.0406 0.1232 0.4263 -0.0068 0.0051 -0.4153 -0.6906 -0.1194 58 FE2 4f3+ -0.0003 -0.0033 0.2103 0.1307 -0.0275 -0.0442 -0.1884 -0.0270 -0.1290 0.8730 59 H1 1s 0.0775 0.0360 0.0233 -0.0160 0.0558 -0.0297 -0.0210 0.0301 -0.0007 0.0079 60 H1 1s 0.0486 0.0900 0.0034 0.1135 -0.0238 0.1027 -0.0801 -0.0980 0.0314 0.0072 61 H23 1s -0.0769 -0.0368 -0.0095 0.0356 -0.0617 -0.0412 -0.0487 -0.0308 -0.0032 0.0108 62 H23 1s -0.0390 -0.0564 0.1552 -0.0408 0.0193 0.1271 -0.0980 0.1002 -0.0453 0.0362 63 O1 1s -0.2052 0.3474 0.0907 0.0507 0.2658 -0.2652 -0.0464 0.1059 0.0502 0.0151 64 O1 1s -0.3344 0.4600 0.1302 0.0852 0.3087 -0.2595 -0.0938 0.1018 0.0440 0.0747 65 O1 2px 0.0196 0.1023 0.0405 0.0316 0.0904 -0.1024 -0.0504 0.0289 0.0159 -0.0034 66 O1 2px -0.0675 -0.3637 -0.1127 -0.1126 -0.2727 0.1541 0.1697 -0.0585 -0.0520 -0.0496 67 O1 2px -0.1200 -0.1218 -0.0620 -0.0831 -0.0691 -0.0197 0.0947 -0.0163 -0.0505 0.0265 68 O1 2pz -0.0258 -0.0490 0.0973 0.0879 0.0592 0.0217 -0.0063 -0.0277 0.0083 -0.0411 69 O1 2pz 0.0645 0.1453 -0.1675 -0.1591 -0.1641 -0.0446 0.0091 0.1370 0.0289 0.0592 70 O1 2pz -0.0251 -0.0568 0.0604 0.2161 0.0984 -0.1164 0.0793 0.1495 0.0633 -0.0193 71 O1 3d0 -0.3199 0.1250 -0.0196 0.0707 0.0270 -0.1240 0.0755 -0.0302 0.0514 -0.0379 72 O1 3d1+ 0.0319 -0.2704 0.1099 0.4916 0.1965 0.0294 0.1179 0.0996 0.0649 -0.0256 73 O1 3d2+ 0.0535 0.1699 0.0773 -0.0167 0.1874 -0.2187 -0.0568 0.1193 0.0215 -0.0425 74 O23 1s 0.2145 -0.2879 0.0966 0.0767 -0.3102 -0.4986 -0.0912 -0.1178 -0.0660 -0.0019 75 O23 1s 0.3487 -0.3642 0.1882 0.0939 -0.3567 -0.4897 -0.1795 -0.1202 -0.1012 0.1179 76 O23 2px -0.1362 0.0898 -0.0067 -0.0519 0.1173 0.0901 0.0555 0.0741 0.0263 0.0154 77 O23 2px 0.2659 -0.2447 0.0370 0.1367 -0.2956 -0.1213 -0.1829 -0.1699 -0.0702 0.0189 78 O23 2px -0.4716 0.0202 0.0398 0.1057 -0.0111 0.0108 -0.0867 -0.0026 0.0207 -0.0261 79 O23 2py 0.0963 0.0542 -0.0592 -0.0273 0.0652 0.1814 0.0755 -0.0072 0.0035 0.0056 80 O23 2py -0.2130 -0.2281 0.2001 0.0465 -0.2044 -0.2781 -0.2607 0.0241 -0.0597 0.0818 81 O23 2py 0.1605 -0.1272 0.1501 0.0186 -0.0981 0.0367 -0.1621 -0.0024 -0.0528 -0.0547 82 O23 2pz 0.0232 0.0300 0.2309 0.0956 -0.0872 0.0550 -0.0224 0.0293 0.0165 -0.0877 83 O23 2pz -0.0603 -0.0934 -0.3892 -0.1775 0.2226 -0.1172 0.0404 -0.1373 -0.0723 0.1083 84 O23 2pz 0.0811 0.1312 0.4303 -0.0760 -0.1072 -0.0906 -0.0255 -0.1575 -0.0628 -0.1823 85 O23 3d2- 0.4273 -0.1792 -0.0155 0.1355 -0.2101 -0.3197 -0.1248 -0.1442 -0.0425 -0.1083 86 O23 3d1- 0.1891 -0.0847 -0.5879 -0.0996 0.2067 -0.0085 -0.2149 -0.0016 -0.0318 0.0673 87 O23 3d0 0.3303 -0.1237 0.0420 -0.0340 -0.0446 -0.2598 0.1577 0.0287 -0.0297 -0.0893 88 O23 3d1+ -0.2449 -0.2999 -0.4860 0.2121 0.1523 0.0198 -0.1348 0.2072 0.1497 0.0640 89 O23 3d2+ 0.8313 0.0514 -0.0243 -0.0262 0.0895 0.1859 0.0861 -0.0219 -0.0889 0.0462 90 N12 1s 0.0017 -0.0265 -0.0188 0.0168 -0.0089 -0.0065 0.0140 -0.0043 0.0014 0.0043 91 N12 2px 0.0230 0.0613 0.0436 -0.0457 0.0284 0.0219 -0.0426 0.0021 -0.0033 -0.0220 92 N12 2px 0.0774 -0.0500 0.0264 -0.0140 -0.0278 0.1013 -0.1178 -0.0060 0.0114 -0.0713 93 N12 2py -0.0269 0.0978 0.0634 -0.0605 0.0304 0.0425 -0.0772 0.0103 0.0049 -0.0377 94 N12 2py -0.0364 0.0453 0.0687 -0.0192 0.0332 0.2234 -0.2581 -0.0059 0.0087 -0.1581 95 N12 2pz 0.0022 0.0822 0.0466 -0.0484 0.0281 0.0582 -0.0980 0.0100 0.0061 -0.0389 96 N12 2pz 0.0303 -0.0232 0.0540 0.0200 0.0064 0.1560 -0.2705 -0.0117 0.0119 -0.0869 97 N3 1s 0.0037 0.0227 0.0038 -0.0143 0.0053 -0.0102 0.0143 0.0034 -0.0017 0.0045 98 N3 2px -0.0019 0.0389 0.0140 -0.0367 0.0150 -0.0076 0.0107 -0.0011 -0.0074 0.0052 99 N3 2px -0.0324 -0.0088 0.0047 -0.0439 0.0150 -0.0700 0.0659 -0.0269 -0.0285 0.0543 100 N3 2pz -0.0079 -0.1282 -0.0390 0.0876 -0.0378 0.0601 -0.0782 -0.0050 0.0122 -0.0329 101 N3 2pz 0.0235 0.0254 -0.0068 0.0539 -0.0176 0.0770 -0.1144 0.0237 0.0240 -0.0402 102 N45 1s 0.0065 -0.0031 0.0027 -0.0115 -0.0199 0.0200 0.0015 -0.0068 -0.0011 -0.0077 103 N45 2px 0.0358 0.0149 -0.0210 0.0280 0.0577 -0.0248 0.0071 0.0407 0.0106 0.0149 104 N45 2px 0.1664 -0.0315 -0.0532 -0.0332 -0.0407 0.1453 0.0517 -0.0291 -0.0307 0.0361 105 N45 2py -0.0563 0.0168 -0.0342 0.0424 0.0804 -0.0420 0.0105 0.0398 0.0138 0.0233 106 N45 2py -0.0885 0.0151 -0.1051 -0.0323 0.0706 0.2032 0.1250 0.0899 0.0280 0.0961 107 N45 2pz 0.0031 -0.0185 0.0124 -0.0364 -0.0646 0.0118 -0.0201 -0.0261 -0.0077 -0.0222 108 N45 2pz -0.1015 -0.0157 0.0460 0.0017 -0.0151 -0.1660 -0.1252 -0.0538 -0.0062 -0.0858 109 N6 1s -0.0120 0.0047 -0.0014 0.0070 0.0196 0.0075 0.0001 0.0064 0.0026 -0.0032 110 N6 2px -0.0453 0.0271 -0.0089 0.0551 0.0953 0.0200 -0.0064 0.0527 0.0218 -0.0059 111 N6 2px 0.0506 -0.0056 0.0289 0.0595 0.0322 -0.1242 -0.0562 0.0813 0.0336 -0.0329 112 N6 2pz -0.0142 0.0217 -0.0096 0.0308 0.0643 0.0031 -0.0093 0.0255 0.0120 -0.0075 113 N6 2pz 0.1200 -0.0006 0.0027 0.0407 0.0031 -0.0576 -0.0714 0.0567 0.0305 -0.0424 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2703 -0.0653 -0.0963 -0.1037 0.0051 -0.0052 -0.0291 0.0047 0.1331 0.0666 2 FE1 1s -1.2039 -0.2886 -0.4254 -0.4693 0.0344 -0.0302 -0.1755 0.0246 0.7284 0.3618 3 FE1 1s 1.2029 0.2772 0.4059 0.4822 -0.0873 0.0586 0.3749 -0.0297 -1.0658 -0.4989 4 FE1 1s -0.7191 -0.1584 -0.2694 -0.5310 0.2216 -0.1501 -1.5527 0.2045 1.5414 0.9747 5 FE1 1s 0.0828 0.4728 0.9217 -2.0493 1.2754 -0.4621 -2.3946 -0.5109 2.2811 0.3556 6 FE1 1s -0.0060 0.0136 0.0587 -0.1750 -0.0399 0.0200 -0.0342 -0.0028 -0.0004 0.0787 7 FE1 2px 0.0021 -0.0200 0.0076 -0.0005 -0.0088 -0.0064 -0.0028 -0.0062 0.0024 -0.0033 8 FE1 2px 0.0250 -0.2430 0.0908 -0.0068 -0.1122 -0.0832 -0.0648 -0.1052 0.0682 -0.0898 9 FE1 2px -0.0373 0.3408 -0.1283 0.0087 0.2401 0.1506 0.1315 0.1877 -0.1444 0.1633 10 FE1 2px 0.0677 -0.4473 0.1676 0.0033 -1.4207 -0.3466 -0.6216 0.0497 0.8748 -0.4821 11 FE1 2px -0.0106 0.0205 -0.0043 0.0030 0.1157 -0.1468 -0.0651 -0.1428 0.1054 -0.1970 12 FE1 2pz -0.0038 -0.0065 -0.0199 0.0043 -0.0006 0.0002 -0.0003 0.0008 -0.0057 -0.0018 13 FE1 2pz -0.0543 -0.0810 -0.2478 0.0547 -0.0063 0.0030 0.0021 0.0184 -0.1005 -0.0198 14 FE1 2pz 0.0664 0.1183 0.3602 -0.0965 0.0270 -0.0124 -0.0440 -0.0341 0.2600 0.0661 15 FE1 2pz 0.0039 -0.2789 -0.7614 0.7229 -0.4052 0.2015 1.5964 0.0467 -1.9797 -0.9208 16 FE1 2pz 0.0220 -0.0867 -0.2091 0.6811 -0.1098 0.0356 0.3431 0.1049 -0.4255 -0.2600 17 FE1 3d0 -0.0016 -0.0208 -0.0461 0.0327 -0.0514 0.0211 0.1087 0.0039 -0.0939 -0.0195 18 FE1 3d0 -0.0070 0.0770 0.1680 -0.1818 0.1993 -0.0869 -0.5109 -0.0133 0.4473 0.1487 19 FE1 3d0 0.0256 0.0166 0.2234 -0.0052 -0.4367 0.1516 0.5868 0.0127 -0.2565 0.1038 20 FE1 3d1+ 0.0059 -0.0257 0.0022 0.0017 -0.1936 0.0262 -0.0481 0.0166 0.0539 -0.0356 21 FE1 3d1+ -0.0240 0.0711 -0.0133 -0.0073 0.8024 -0.1410 0.2329 -0.2132 -0.2819 0.1035 22 FE1 3d1+ -0.0459 0.0065 -0.0736 -0.0247 -0.2391 0.2163 0.0562 0.0340 -0.1659 -0.1602 23 FE1 3d2+ -0.0006 -0.0431 0.0106 -0.0057 0.1563 -0.0145 0.0162 0.0115 -0.0003 -0.0498 24 FE1 3d2+ 0.0107 0.1121 -0.0204 0.0207 -0.6370 0.0988 -0.0955 0.0333 0.0514 0.2087 25 FE1 3d2+ -0.0550 -0.0926 -0.0225 -0.0460 0.7769 -0.8070 -0.1200 -0.0590 0.3754 -0.9538 26 FE1 4f0 -0.0465 -0.0283 -0.0875 0.1139 0.0203 -0.0079 -0.0282 0.0029 0.0039 -0.0312 27 FE1 4f1+ 0.0122 -0.0662 0.0324 0.0053 -0.0758 0.0165 -0.0168 0.0716 0.0254 0.0363 28 FE1 4f2+ 0.1090 -0.7968 0.2707 -0.0191 0.1411 0.0159 0.0314 -0.0406 -0.0555 0.0264 29 FE1 4f3+ 0.7182 -0.0797 -0.5477 0.0412 0.0346 -0.0127 -0.0444 -0.0038 0.0807 0.0161 30 FE2 1s -0.0190 -0.0462 -0.1430 -0.3997 -0.0291 0.0137 0.1557 -0.0035 -0.0960 -0.1178 31 FE2 1s -0.0771 -0.2013 -0.6244 -1.7622 -0.1401 0.0679 0.8032 -0.0161 -0.5312 -0.6436 32 FE2 1s 0.0485 0.1875 0.5859 1.6774 0.1645 -0.0831 -0.9826 0.0072 0.8275 0.9225 33 FE2 1s 0.1290 -0.0787 -0.3572 -0.8846 -0.0683 0.0568 1.0258 0.1005 -1.8063 -1.7215 34 FE2 1s -0.0094 -0.3949 -0.7269 2.5622 -1.1145 0.4059 2.0069 0.3689 -2.1532 -0.4207 35 FE2 1s 0.0025 -0.0225 -0.0800 0.1012 -0.0008 -0.0044 0.1282 0.0135 -0.0086 -0.0170 36 FE2 2px 0.0029 -0.0140 0.0051 -0.0005 0.0101 0.0129 0.0015 -0.0023 -0.0025 0.0017 37 FE2 2px 0.0363 -0.1717 0.0637 -0.0063 0.1321 0.2265 0.0190 -0.0463 -0.0305 0.0263 38 FE2 2px -0.0465 0.2202 -0.0812 0.0091 -0.2231 -0.4175 -0.0396 0.0423 0.0638 -0.0772 39 FE2 2px 0.0330 -0.0703 0.0254 -0.0101 0.4682 1.7466 0.2413 0.8386 -0.3282 0.7340 40 FE2 2px 0.0021 0.0226 -0.0064 0.0064 0.0062 0.0380 0.0774 -0.1195 -0.0832 0.0638 41 FE2 2pz -0.0065 -0.0053 -0.0085 0.0439 -0.0020 0.0008 0.0073 -0.0002 -0.0028 -0.0033 42 FE2 2pz -0.0795 -0.0638 -0.1036 0.5429 -0.0220 0.0092 0.1356 -0.0048 -0.0426 -0.0642 43 FE2 2pz 0.0988 0.0863 0.1389 -0.7706 0.0461 -0.0204 -0.2687 0.0048 0.1482 0.1724 44 FE2 2pz 0.0544 -0.1741 -0.3871 1.7592 -0.2385 0.1335 1.0108 0.1138 -2.0965 -1.4748 45 FE2 2pz 0.0075 -0.1080 -0.2448 0.3957 -0.3139 0.1113 0.6608 0.0905 -0.4882 0.0108 46 FE2 3d0 -0.0033 0.0219 0.0545 -0.0878 0.0129 -0.0071 -0.0124 -0.0106 0.1194 0.0648 47 FE2 3d0 0.0247 -0.0740 -0.1932 0.2708 -0.0639 0.0328 0.0872 0.0482 -0.5711 -0.2889 48 FE2 3d0 -0.0088 0.0321 0.0748 0.2888 0.0988 -0.0180 0.2781 -0.1414 0.5138 -0.1389 49 FE2 3d1+ -0.0013 -0.0049 0.0011 -0.0019 -0.0280 -0.2514 0.0167 -0.0482 -0.0196 0.0097 50 FE2 3d1+ 0.0027 0.0401 -0.0114 0.0087 0.0684 0.9892 -0.0628 0.3496 0.0885 0.0294 51 FE2 3d1+ -0.0383 0.0582 -0.0638 -0.0244 0.1728 -0.4207 0.2202 0.3867 -0.3566 0.6674 52 FE2 3d2+ 0.0102 -0.0451 0.0165 -0.0019 -0.0474 -0.1204 0.0091 0.0158 -0.0055 -0.0266 53 FE2 3d2+ -0.0296 0.1349 -0.0524 0.0058 0.1316 0.5028 -0.0396 0.0349 0.0322 0.1359 54 FE2 3d2+ 0.0341 -0.0285 0.0463 0.0155 0.1779 -0.2430 0.2161 0.3740 -0.1648 -0.1865 55 FE2 4f0 -0.3740 -0.2850 -0.6058 0.1755 -0.0215 0.0079 0.0397 -0.0034 -0.0010 0.0132 56 FE2 4f1+ 0.0042 0.0931 -0.0279 -0.0023 0.0046 0.0698 0.0022 0.0862 0.0017 0.0446 57 FE2 4f2+ -0.0733 0.2696 -0.0967 0.0103 0.0381 0.1013 0.0071 0.0821 0.0002 0.0211 58 FE2 4f3+ -0.3115 -0.0558 -0.0044 0.0548 -0.0074 0.0040 0.0168 0.0017 -0.0483 -0.0409 59 H1 1s 0.0008 -0.0255 0.0069 -0.0099 0.0470 0.0164 0.4970 -0.8246 0.2522 0.4575 60 H1 1s 0.0095 0.0893 -0.0477 -0.0278 -0.1658 0.2809 0.1884 -0.8007 0.0503 -0.9044 61 H23 1s -0.0032 0.0222 -0.0141 -0.0127 -0.0994 0.0201 1.0151 0.6715 0.8895 -0.4716 62 H23 1s 0.0887 -0.0791 0.0328 -0.0749 0.0719 -0.2164 0.6990 0.6883 -0.0547 1.2376 63 O1 1s 0.0048 -0.0903 0.0248 -0.0324 0.3242 -0.5929 0.0957 -0.0209 -0.3812 0.2778 64 O1 1s 0.0466 -0.0310 -0.0109 -0.0540 0.5023 -0.9135 0.2216 -0.0467 -0.7490 0.6459 65 O1 2px -0.0099 -0.0301 -0.0117 -0.0281 -0.0095 -0.0256 0.1605 -0.3708 0.0160 -0.1198 66 O1 2px -0.0144 0.0339 0.0496 0.0945 -0.2240 0.3106 -0.7517 1.4683 -0.0015 0.2276 67 O1 2px 0.0256 0.0449 0.0323 0.1115 -0.3724 0.2767 -0.0077 0.3789 -0.1199 0.3259 68 O1 2pz -0.0132 -0.0453 -0.0467 0.0588 -0.1142 -0.1753 -0.0882 -0.1206 0.2327 -0.0098 69 O1 2pz 0.0609 0.1346 0.0390 -0.0968 0.5415 0.6989 0.4600 0.3747 -0.9361 -0.0029 70 O1 2pz 0.0369 -0.0168 0.0217 0.2851 -0.0998 0.6542 0.6710 0.0453 -0.5468 0.3190 71 O1 3d0 -0.0082 0.0052 0.0470 0.0707 0.0487 -0.0657 0.1602 -0.3530 0.0628 0.1030 72 O1 3d1+ 0.0367 -0.0418 -0.1111 -0.0217 -0.3964 -0.3202 -0.1665 -0.0191 0.1961 0.0647 73 O1 3d2+ -0.0497 -0.1210 0.0025 -0.0803 0.1424 -0.2357 -0.2455 0.4676 -0.1732 -0.0741 74 O23 1s 0.0115 0.0489 -0.0180 -0.0369 -0.5767 0.6739 -0.4352 0.0823 -0.0875 0.1611 75 O23 1s 0.1428 -0.0157 -0.0134 -0.0766 -0.9418 1.0604 -0.7364 0.1667 -0.1325 0.1911 76 O23 2px 0.0298 -0.0884 0.0534 0.0160 -0.0891 0.1017 -0.2103 -0.0764 -0.1164 0.1055 77 O23 2px -0.0137 0.1983 -0.1303 -0.0637 0.1146 -0.1564 0.7680 0.3459 0.4472 -0.2431 78 O23 2px -0.0220 0.0312 -0.0633 -0.1329 0.2324 -0.3998 0.0736 0.3718 -0.0876 0.0412 79 O23 2py 0.0050 0.0444 0.0144 0.0493 0.1156 -0.1282 -0.2715 -0.3316 -0.1152 -0.3773 80 O23 2py 0.0985 -0.1219 -0.0322 -0.1485 -0.6038 0.6015 1.0745 1.2739 0.6102 1.1788 81 O23 2py -0.0092 0.0096 -0.0689 -0.1713 -0.4664 0.5191 -0.0359 0.0985 0.1099 0.6207 82 O23 2pz -0.0493 -0.0155 -0.1347 0.1159 0.1872 0.1374 -0.0077 0.0932 0.2361 0.1883 83 O23 2pz 0.2041 -0.0401 0.2284 -0.1802 -0.8258 -0.5547 0.2105 -0.2952 -0.9110 -0.8587 84 O23 2pz -0.0768 -0.1202 -0.0938 0.4870 -0.7308 -0.3700 0.7863 0.1475 -0.4160 -0.4042 85 O23 3d2- -0.1492 0.1990 -0.1540 -0.1177 -0.0405 0.0967 -0.5365 -0.3897 -0.3815 0.1278 86 O23 3d1- -0.0157 0.0042 0.2234 0.0547 -0.5138 -0.3268 0.1184 -0.0350 -0.1591 -0.2339 87 O23 3d0 -0.0163 0.0287 0.0981 0.1459 -0.0364 0.0677 0.2774 0.2854 0.3552 -0.1362 88 O23 3d1+ -0.0286 0.1134 0.0740 0.0237 -0.0096 -0.0142 0.1150 0.0141 -0.1395 -0.1030 89 O23 3d2+ 0.0309 0.2109 -0.0201 0.0740 0.1199 -0.2459 0.3674 0.1069 0.1232 -0.0767 90 N12 1s -0.0041 0.0129 0.0048 -0.0081 0.0232 -0.0187 -0.0163 -0.0002 0.0016 -0.0122 91 N12 2px -0.0206 -0.0457 -0.0204 0.0051 -0.0421 -0.0251 -0.1471 -0.0046 0.2480 -0.2107 92 N12 2px -0.0664 0.0059 -0.0779 0.0338 -0.0530 0.1205 0.1328 0.0512 -0.1447 0.1331 93 N12 2py -0.0381 -0.0598 -0.0443 0.0098 -0.0382 0.0348 -0.1065 -0.0063 0.0873 0.1952 94 N12 2py -0.1470 -0.1300 -0.1383 0.0245 -0.0598 -0.1353 0.1266 0.0435 -0.0895 -0.2382 95 N12 2pz -0.0324 -0.0469 -0.0430 0.0083 -0.0542 0.0337 0.1942 -0.0471 -0.2196 -0.0828 96 N12 2pz -0.1105 -0.0807 -0.1328 -0.0370 -0.0206 -0.0732 -0.0678 0.0370 0.0022 0.0900 97 N3 1s 0.0017 -0.0060 0.0105 -0.0041 -0.0059 0.0111 -0.0250 -0.0076 0.0135 -0.0029 98 N3 2px 0.0106 -0.0217 0.0224 -0.0028 -0.1365 0.0630 0.0677 0.0718 -0.0997 0.1514 99 N3 2px 0.0498 0.0005 0.0656 -0.0367 0.0600 -0.0930 -0.0756 0.0515 0.1312 0.0248 100 N3 2pz -0.0420 0.0353 -0.0655 0.0075 0.0823 -0.0332 0.0547 0.0614 -0.0170 0.0408 101 N3 2pz -0.0765 -0.0037 -0.0787 -0.0318 0.0704 0.0665 -0.0991 -0.0161 0.0130 0.0502 102 N45 1s -0.0009 0.0041 -0.0086 -0.0157 0.0112 -0.0141 0.0070 0.0073 -0.0109 -0.0170 103 N45 2px 0.0049 -0.0138 0.0102 -0.0312 0.0049 0.1007 0.0126 0.1114 -0.0698 -0.0535 104 N45 2px -0.0112 0.0417 -0.0128 -0.3237 -0.0179 -0.1845 0.0210 0.0176 0.0619 0.2133 105 N45 2py 0.0074 -0.0228 0.0167 -0.0550 -0.0133 0.0355 -0.0201 -0.0694 -0.0709 -0.0237 106 N45 2py 0.0242 -0.0067 0.0475 -0.5441 0.1139 0.0735 0.0439 0.1117 0.2526 -0.0491 107 N45 2pz -0.0063 0.0162 -0.0096 0.0619 0.0050 -0.0240 0.0145 0.1089 -0.1808 -0.0299 108 N45 2pz -0.0186 0.0160 0.0878 0.5332 -0.1070 -0.0147 0.0269 -0.1230 0.2737 -0.0852 109 N6 1s 0.0019 -0.0069 -0.0011 -0.0060 -0.0132 0.0109 -0.0033 -0.0064 -0.0054 0.0064 110 N6 2px 0.0048 -0.0322 0.0060 0.0320 -0.0073 0.0704 -0.0128 -0.0132 0.0608 0.0938 111 N6 2px 0.0049 -0.0271 0.0061 0.3153 -0.0016 0.0159 0.0569 0.1823 -0.1967 0.0703 112 N6 2pz 0.0026 -0.0203 0.0043 0.0305 -0.0056 0.0263 -0.0181 -0.0959 -0.0564 -0.1662 113 N6 2pz -0.0190 0.0009 0.0305 0.2401 0.1359 0.0243 0.0589 0.0554 0.0642 0.0298 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0120 -0.0464 -0.0477 0.1634 0.0251 0.0320 -0.0241 0.0574 -0.1354 0.0322 2 FE1 1s 0.0631 -0.2587 -0.2756 0.9054 0.1445 0.1944 -0.1414 0.3458 -0.8299 0.1999 3 FE1 1s -0.0763 0.3833 0.4699 -1.2151 -0.2143 -0.3499 0.2053 -0.5363 1.2575 -0.3367 4 FE1 1s -0.0897 -1.0130 -1.2081 3.0706 0.6806 1.1619 -0.8174 1.6211 -4.7093 0.6487 5 FE1 1s 1.0051 0.5434 0.0727 2.2309 -1.8222 0.5154 1.5780 -1.1648 0.0545 -0.8345 6 FE1 1s 0.1084 0.0589 0.1063 0.4997 -0.0781 0.1816 0.0565 0.0379 -0.0466 0.0051 7 FE1 2px 0.0004 -0.0010 0.0003 0.0000 0.0012 -0.0002 -0.0034 -0.0005 0.0007 0.0056 8 FE1 2px 0.0004 0.0428 -0.0345 -0.0026 -0.0242 -0.0351 -0.0306 0.0099 0.0056 -0.1356 9 FE1 2px 0.0469 -0.0746 0.0373 0.0065 0.0458 0.0709 0.0631 0.0027 -0.0115 0.2648 10 FE1 2px -1.1960 0.1606 0.5422 -0.0410 0.1582 -0.2544 0.2496 -0.3494 0.0213 -1.1608 11 FE1 2px 0.0905 0.1541 -0.1518 -0.0263 -0.0393 -0.0962 0.2583 0.0409 -0.0371 -0.5641 12 FE1 2pz -0.0015 0.0003 0.0002 -0.0030 -0.0002 -0.0010 0.0006 0.0001 -0.0035 0.0010 13 FE1 2pz -0.0332 -0.0081 0.0042 -0.1187 0.0318 0.0294 -0.0190 -0.0221 0.0192 -0.0279 14 FE1 2pz 0.0713 -0.0030 -0.0400 0.2580 -0.0518 -0.0105 0.0312 0.0651 -0.0692 0.0776 15 FE1 2pz -0.6018 0.2507 0.5617 -1.8231 -0.0338 -0.9795 0.0785 -0.7124 1.2589 -0.6351 16 FE1 2pz -0.4995 -0.3346 -0.3848 -0.7562 0.4144 -0.5236 -0.3539 0.2398 -0.1763 0.1025 17 FE1 3d0 0.0005 0.0246 0.0578 -0.0113 0.0026 -0.0121 -0.0053 0.0015 -0.0003 -0.0028 18 FE1 3d0 0.0631 -0.0724 -0.1834 0.1196 -0.0013 0.0824 0.0106 0.0069 -0.0181 0.0134 19 FE1 3d0 0.2956 0.1716 0.2812 0.8030 -0.0579 0.6673 0.0185 0.3550 -0.1767 0.4538 20 FE1 3d1+ -0.0766 0.0420 0.0279 -0.0049 -0.0791 0.0015 0.0460 -0.0296 -0.0193 0.0364 21 FE1 3d1+ 0.4707 -0.1880 -0.1690 0.0286 0.2995 -0.0005 -0.3081 0.1433 0.0828 -0.2052 22 FE1 3d1+ 0.3717 0.2640 -0.0977 -0.0073 -1.0999 0.2354 0.2996 0.5013 -0.1402 0.6193 23 FE1 3d2+ -0.0056 0.0089 0.0438 0.0070 -0.0377 0.0147 -0.0515 0.0026 -0.0025 -0.0246 24 FE1 3d2+ -0.0983 -0.0121 -0.1238 -0.0352 0.1675 -0.0604 0.2654 -0.0359 0.0074 0.1426 25 FE1 3d2+ -0.4431 0.2749 0.6117 0.1042 -0.8011 0.0824 -0.3788 0.0701 -0.0649 -0.2080 26 FE1 4f0 -0.0533 -0.0437 -0.0774 -0.0355 0.0108 -0.0183 -0.0078 0.0157 -0.0429 0.0140 27 FE1 4f1+ -0.0713 0.0053 0.0125 -0.0037 0.0189 -0.0104 0.0093 -0.0155 0.0050 -0.0186 28 FE1 4f2+ 0.1050 -0.0381 -0.0469 -0.0024 -0.0082 0.0028 0.0007 0.0033 -0.0037 -0.0110 29 FE1 4f3+ 0.0008 -0.0192 -0.0432 0.0044 0.0039 0.0125 0.0014 0.0129 -0.0067 0.0201 30 FE2 1s -0.1276 -0.0601 -0.1021 -0.1578 0.0156 -0.0810 -0.0136 0.0115 -0.1121 0.0032 31 FE2 1s -0.7016 -0.3349 -0.5687 -0.8780 0.0862 -0.4452 -0.0785 0.0694 -0.6903 0.0191 32 FE2 1s 1.0163 0.5003 0.8436 1.2213 -0.1119 0.5398 0.1107 -0.1043 1.0192 -0.0237 33 FE2 1s -2.1291 -1.1051 -1.7797 -2.9088 0.5927 -1.1888 -0.5808 0.5066 -3.5646 -0.1242 34 FE2 1s -0.5575 -0.0726 0.2741 -2.4530 1.1852 -0.1381 -0.8759 0.3928 3.1826 0.8237 35 FE2 1s -0.0586 -0.0274 -0.0041 -0.4943 0.1125 -0.1783 -0.0968 -0.0511 0.0553 -0.0224 36 FE2 2px 0.0035 0.0003 -0.0024 0.0000 -0.0022 0.0000 -0.0023 -0.0026 -0.0006 -0.0072 37 FE2 2px 0.0227 0.0289 -0.0207 -0.0011 -0.0374 0.0142 -0.0654 0.0866 0.0111 0.1303 38 FE2 2px -0.0460 -0.0721 0.0651 0.0047 0.0964 -0.0252 0.1330 -0.1575 -0.0175 -0.2529 39 FE2 2px 0.0883 0.5805 -0.5304 -0.0468 -0.5004 0.1355 -0.1117 0.5538 0.0032 1.1866 40 FE2 2px -0.0034 -0.0461 0.1179 0.0001 0.1693 0.0883 0.0344 0.4087 0.0882 0.7096 41 FE2 2pz -0.0032 -0.0013 -0.0022 -0.0032 -0.0001 0.0004 0.0002 -0.0007 0.0017 -0.0001 42 FE2 2pz -0.0636 -0.0244 -0.0376 -0.1076 0.0033 -0.0908 -0.0014 0.0000 -0.0040 0.0049 43 FE2 2pz 0.1783 0.0790 0.1246 0.2524 -0.0068 0.1548 0.0052 -0.0005 0.0312 -0.0118 44 FE2 2pz -1.6057 -0.6954 -1.0405 -2.1053 0.2023 -0.4605 -0.1937 -0.0728 -0.5100 -0.2051 45 FE2 2pz -0.0034 0.0943 0.3253 -1.1482 0.3543 0.0313 -0.2838 -0.0678 0.8420 0.0682 46 FE2 3d0 0.0711 0.0387 0.0524 -0.0151 0.0101 -0.0149 -0.0020 0.0062 -0.0162 0.0061 47 FE2 3d0 -0.3035 -0.1433 -0.1826 -0.0230 -0.0353 0.0384 -0.0019 -0.0469 0.0545 -0.0505 48 FE2 3d0 -0.0391 0.1357 -0.0597 -1.6953 0.1513 -0.3029 0.0949 -0.0309 0.1121 -0.0932 49 FE2 3d1+ 0.0206 -0.0407 0.0198 -0.0080 -0.0432 0.0044 -0.0197 0.0348 0.0042 0.0334 50 FE2 3d1+ -0.1487 0.2006 -0.0815 0.0201 0.1575 -0.0167 0.1849 -0.1433 -0.0327 -0.1901 51 FE2 3d1+ 0.1233 0.0054 -0.1659 -0.1268 -1.4493 0.1250 -0.4187 0.0739 -0.1358 0.9200 52 FE2 3d2+ 0.0334 0.0621 -0.0534 0.0165 0.0599 -0.0026 -0.0369 -0.0142 0.0092 0.0144 53 FE2 3d2+ -0.1679 -0.1991 0.1914 -0.0674 -0.2471 0.0097 0.1922 0.0146 -0.0505 -0.0674 54 FE2 3d2+ 0.5204 0.8810 -0.7979 0.1821 0.7753 -0.0264 -0.4915 0.3568 0.1688 -0.0879 55 FE2 4f0 0.0298 0.0339 0.0542 -0.0526 0.0046 -0.0125 0.0017 -0.0134 0.0394 -0.0095 56 FE2 4f1+ -0.0330 0.0184 -0.0067 -0.0075 -0.0378 -0.0007 0.0106 0.0017 -0.0033 0.0041 57 FE2 4f2+ -0.0109 0.0676 -0.0399 0.0010 -0.0229 -0.0006 -0.0063 0.0013 -0.0045 -0.0045 58 FE2 4f3+ -0.0447 -0.0266 -0.0429 -0.0067 -0.0072 0.0070 0.0050 -0.0007 0.0048 0.0021 59 H1 1s -0.4491 0.2617 -0.3530 0.1141 -0.1910 0.2548 -0.2231 -0.1042 0.1567 -0.1682 60 H1 1s 1.4975 -0.3076 0.5206 0.4233 -0.2501 -1.2325 -0.3918 0.0640 0.8070 0.2307 61 H23 1s 0.2278 -0.6162 -0.1588 0.1665 0.0007 0.5714 0.2876 -0.1306 0.2896 0.0135 62 H23 1s -0.6054 1.2452 1.2091 0.8308 -0.2217 -2.3371 0.9237 -0.6599 1.3601 -0.2209 63 O1 1s 0.4036 0.0626 0.4510 -0.1825 0.4342 0.3933 0.3745 0.1110 0.0100 -0.1576 64 O1 1s 0.6966 0.1146 0.8774 -0.3219 0.8865 0.7997 0.9226 0.1695 0.0424 -0.3904 65 O1 2px 0.3800 -0.0541 0.1083 0.1336 -0.0678 -0.2410 -0.1777 0.0097 0.1401 -0.0327 66 O1 2px -1.3414 -0.0083 -0.4618 -0.5055 0.2235 0.7606 0.6503 0.0214 -0.8321 0.2214 67 O1 2px -0.3860 -0.5162 -0.2117 -0.1357 0.2575 0.0875 0.0880 0.0766 -1.4293 -0.0729 68 O1 2pz -0.1132 -0.0708 0.1909 -0.1081 0.1385 -0.0228 -0.0002 0.0157 0.0541 0.2502 69 O1 2pz 0.3356 0.1853 -0.6166 0.1001 -0.4343 0.0283 -0.0472 -0.0238 -0.1370 -0.7047 70 O1 2pz -0.0821 -0.0954 0.1531 -0.3928 1.4230 0.0680 -0.3639 0.5804 0.6888 2.4976 71 O1 3d0 -0.0187 -0.0469 -0.1094 0.0381 -0.0645 0.0469 -0.0705 -0.0861 0.1048 0.0005 72 O1 3d1+ 0.0525 0.0476 0.0105 0.2192 -0.0320 0.0526 0.0450 -0.0120 -0.0487 -0.0928 73 O1 3d2+ 0.2014 -0.0843 0.2008 -0.0779 0.0664 -0.0164 0.0483 -0.0354 0.0712 0.0178 74 O23 1s 0.3262 0.6571 0.6648 -0.4130 -0.2013 0.5303 -0.5420 -0.1021 0.0204 -0.1643 75 O23 1s 0.6738 1.2389 1.2800 -0.7260 -0.4716 1.0383 -1.2474 -0.2665 0.1369 -0.3721 76 O23 2px 0.0331 -0.4334 -0.1586 -0.1652 -0.1612 0.1882 -0.2493 -0.2980 -0.1501 0.0227 77 O23 2px 0.0788 1.2118 0.7203 0.5514 0.3478 -0.6363 0.8491 0.6802 0.8199 -0.1800 78 O23 2px 0.4207 -0.1695 0.4016 0.1982 -0.4625 -0.0104 -0.3003 -1.7115 1.1505 -0.4614 79 O23 2py 0.1135 -0.0838 -0.3405 -0.1825 0.1271 0.4135 -0.1524 0.3457 -0.1651 0.0378 80 O23 2py -0.2520 0.4890 1.4273 0.6615 -0.4953 -1.3445 0.7052 -1.3463 1.1185 -0.2387 81 O23 2py 0.1197 0.2610 0.5714 0.0399 -0.2268 -0.1240 1.0688 -0.2506 2.3569 -0.0712 82 O23 2pz 0.2823 0.1502 -0.1722 -0.2336 -0.0247 -0.0650 -0.0324 0.0417 0.0200 -0.1396 83 O23 2pz -1.0906 -0.4344 0.4973 0.2432 0.0793 0.0149 0.1669 -0.2863 -0.0190 0.2627 84 O23 2pz 0.0793 0.2537 0.0333 -0.9969 -0.5573 -0.1940 -0.2769 0.1762 0.5371 -1.1904 85 O23 3d2- 0.1015 0.2174 0.1535 -0.1048 0.0138 -0.0400 0.0064 0.0052 0.1211 -0.0442 86 O23 3d1- -0.1827 0.0228 -0.1019 -0.3925 0.0585 -0.1725 0.0480 -0.0901 0.0667 -0.1435 87 O23 3d0 -0.0492 -0.0645 -0.0965 0.0710 -0.0483 0.1017 0.1546 0.0013 0.2167 0.0150 88 O23 3d1+ -0.0950 -0.0147 -0.0141 -0.2333 -0.1292 -0.0687 0.0080 -0.0404 0.0146 -0.0166 89 O23 3d2+ 0.1300 -0.3155 -0.0720 0.0660 0.0839 0.0422 0.0816 0.0063 -0.0710 -0.0114 90 N12 1s 0.0100 0.0059 -0.0036 0.0190 -0.0123 0.0028 0.0102 -0.0063 0.0408 0.0243 91 N12 2px -0.2859 0.0245 0.1215 0.0069 -0.1367 -0.0673 -0.4429 -0.0738 0.0272 -0.1989 92 N12 2px -0.0640 -0.1994 0.0135 0.1336 0.2955 -0.0219 -0.5039 -0.1840 -0.0905 -0.4730 93 N12 2py 0.0924 -0.1923 -0.3506 -0.0691 0.1677 -0.2075 0.2357 0.1103 0.1241 0.0692 94 N12 2py -0.2011 -0.0023 0.1353 0.2482 -0.1020 0.0577 -0.0532 0.3939 -0.1667 0.2058 95 N12 2pz 0.1242 0.1907 0.1899 -0.0112 -0.1737 0.2283 0.1744 -0.1059 -0.1249 0.0735 96 N12 2pz -0.0188 0.0617 0.1683 -0.1448 0.2585 0.0683 -0.1569 -0.2229 -0.0424 -0.0209 97 N3 1s -0.0113 0.0037 -0.0086 0.0040 -0.0226 -0.0107 0.0223 -0.0169 0.0130 -0.0214 98 N3 2px -0.0377 -0.0922 0.1083 0.0262 0.2801 0.0406 -0.3146 0.2114 0.1856 -0.1477 99 N3 2px -0.0850 -0.0749 0.2074 -0.1009 0.1204 -0.0138 -0.3239 0.1177 0.2420 -0.2009 100 N3 2pz -0.0637 -0.0577 0.0712 0.0045 0.1511 0.0038 -0.2079 0.0538 0.1059 -0.1018 101 N3 2pz 0.0786 0.0215 -0.0379 -0.0832 -0.0875 0.0167 0.0277 0.2738 0.0016 0.0550 102 N45 1s 0.0037 0.0105 -0.0068 -0.0262 0.0002 -0.0146 0.0017 0.0046 0.0644 -0.0225 103 N45 2px 0.0346 0.2206 -0.3129 0.1429 -0.0195 -0.0391 -0.3437 -0.2003 0.1728 0.3630 104 N45 2px -0.0021 -0.0907 -0.0571 -0.2331 -0.4379 -0.0917 -0.3299 -0.2692 -0.0780 0.6858 105 N45 2py -0.1705 -0.3072 0.0717 0.1035 -0.1869 -0.0052 0.2368 0.3803 0.2192 -0.1886 106 N45 2py 0.1516 0.2808 -0.3077 -0.3324 0.2117 -0.2060 0.0111 0.5122 -0.0250 -0.3087 107 N45 2pz -0.1329 -0.1042 -0.2095 0.0934 -0.3210 -0.0684 -0.0757 0.3180 0.2884 0.0569 108 N45 2pz -0.0183 -0.0296 -0.0793 -0.2650 0.2714 -0.1432 0.1347 0.3770 0.4856 0.0133 109 N6 1s -0.0098 -0.0065 0.0037 -0.0144 -0.0046 -0.0064 0.0059 -0.0001 0.0287 0.0264 110 N6 2px 0.0425 -0.0310 0.1031 -0.1447 -0.1367 -0.0112 -0.0205 0.1814 -0.0856 -0.0345 111 N6 2px 0.1189 0.1632 -0.1814 0.1853 -0.1147 0.0695 -0.2054 0.1869 0.1280 0.0628 112 N6 2pz -0.0993 -0.0482 -0.0269 0.1232 0.2784 0.0028 0.1363 -0.2570 0.0629 -0.0175 113 N6 2pz -0.0126 0.0493 -0.0741 -0.0988 -0.1318 -0.0143 -0.0610 -0.2125 0.1206 0.1539 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1148 -0.0295 -0.0454 0.0428 -0.0054 0.0068 0.0441 -0.0229 -0.0069 0.0047 2 FE1 1s -0.7211 -0.1868 -0.2885 0.2737 -0.0385 0.0449 0.3234 -0.2007 -0.0372 -0.0685 3 FE1 1s 1.2072 0.3368 0.5482 -0.4949 0.0428 -0.0873 -0.5242 0.2982 0.1363 0.1021 4 FE1 1s -2.5358 -0.3787 0.0042 0.2999 0.1843 -0.2216 0.3313 -1.3634 -1.2546 0.4130 5 FE1 1s 4.1102 0.4443 -1.0737 1.2967 2.5612 2.8726 -5.7339 15.6248 0.3325 1.1558 6 FE1 1s -0.1313 -0.0402 0.0208 0.0377 0.1529 0.1873 -0.1121 0.8205 -0.7304 -0.5076 7 FE1 2px 0.0000 -0.0009 -0.0045 -0.0075 -0.0063 0.0007 -0.0025 0.0033 0.0015 -0.0017 8 FE1 2px 0.0037 0.0088 0.1190 0.1717 0.0440 0.0019 0.0201 -0.0103 -0.0072 0.0009 9 FE1 2px -0.0105 -0.0195 -0.2833 -0.3988 -0.0918 0.0039 -0.0573 0.0205 0.0210 -0.0037 10 FE1 2px -0.0956 0.6077 1.3742 2.0183 0.4219 0.2672 0.3670 -0.1575 -0.1879 -0.1179 11 FE1 2px 0.0363 0.0635 0.4004 0.4996 0.0115 0.5581 0.0070 -0.1569 -0.0779 0.0165 12 FE1 2pz -0.0016 -0.0010 -0.0017 0.0012 0.0049 0.0031 -0.0059 0.0193 -0.0308 0.0596 13 FE1 2pz 0.0920 0.0464 0.0930 -0.0655 -0.0400 -0.0304 0.0128 -0.0872 0.0850 -0.0398 14 FE1 2pz -0.2621 -0.1247 -0.2564 0.1863 0.0890 0.0819 0.0061 0.2257 -0.2456 0.1378 15 FE1 2pz 2.3565 0.7658 1.0656 -0.8120 -0.6645 -0.3336 -0.0125 -1.3642 3.1356 -0.6649 16 FE1 2pz -0.4165 0.0373 0.4033 -0.4382 -0.5771 -0.7939 0.7326 -3.9356 0.9419 1.2267 17 FE1 3d0 -0.0090 -0.0004 -0.0063 0.0075 -0.0059 0.0145 0.0724 0.0029 -0.0294 0.0004 18 FE1 3d0 -0.0199 -0.0053 0.0720 -0.0387 0.0597 -0.0814 -0.4395 0.0195 0.1054 -0.0258 19 FE1 3d0 -1.5496 -0.4222 -0.7989 0.2279 -0.1865 0.5330 3.5570 -0.2954 -3.3375 0.4979 20 FE1 3d1+ 0.0009 0.0036 -0.0032 -0.0119 0.0355 -0.0216 0.0084 -0.0069 0.0051 0.0007 21 FE1 3d1+ -0.0170 -0.0401 -0.0062 0.0090 -0.2263 0.0772 -0.0189 0.0464 -0.0274 -0.0207 22 FE1 3d1+ 0.2678 -0.5673 -1.3607 -1.6185 1.9499 -0.0243 -0.1999 -0.4332 0.2636 -0.1732 23 FE1 3d2+ -0.0083 0.0006 -0.0287 -0.0208 0.0674 -0.0282 0.0123 -0.0055 0.0061 -0.0030 24 FE1 3d2+ 0.0255 0.0107 0.1536 0.1255 -0.3793 0.1757 -0.0935 0.0274 -0.0340 0.0343 25 FE1 3d2+ 0.2278 0.0212 -0.0076 0.2201 2.5698 -1.0477 0.7843 -0.2705 0.1880 -0.2729 26 FE1 4f0 -0.0339 -0.0175 -0.0471 0.0368 -0.0010 -0.0054 -0.0170 -0.0161 0.0159 0.0152 27 FE1 4f1+ 0.0016 0.0041 0.0319 0.0406 -0.0084 -0.0067 0.0114 0.0042 -0.0036 -0.0061 28 FE1 4f2+ -0.0099 0.0031 -0.0499 -0.0607 -0.0033 0.0091 -0.0154 -0.0026 0.0041 0.0003 29 FE1 4f3+ -0.0604 -0.0277 -0.0615 0.0443 0.0032 0.0111 0.0189 0.0200 -0.0163 0.0028 30 FE2 1s 0.0301 -0.0011 -0.0507 0.0360 0.0037 0.0150 0.0028 0.0421 0.0207 0.0082 31 FE2 1s 0.1901 -0.0059 -0.3216 0.2306 0.0315 0.1076 0.0073 0.3787 0.1859 -0.0355 32 FE2 1s -0.3208 0.0152 0.5791 -0.4214 -0.0189 -0.1731 -0.0592 -0.5757 -0.3681 0.0374 33 FE2 1s 0.8802 0.3355 0.2868 -0.0224 0.3833 -0.0815 -1.7178 0.9231 1.4862 0.2780 34 FE2 1s -3.8010 -0.7169 -0.1117 -0.6212 -2.8665 -2.6754 6.4875 -15.6942 -0.6116 0.3916 35 FE2 1s 0.1593 0.0535 0.0076 -0.0483 -0.1638 -0.1901 0.1228 -0.7152 0.7859 -0.2568 36 FE2 2px -0.0032 0.0081 -0.0002 0.0032 0.0041 0.0080 0.0008 -0.0028 -0.0013 -0.0010 37 FE2 2px 0.0683 -0.1835 0.0034 -0.0501 -0.0410 -0.0397 -0.0092 0.0105 0.0034 -0.0004 38 FE2 2px -0.1410 0.4115 -0.0111 0.1082 0.0959 0.0862 0.0207 -0.0271 -0.0101 -0.0016 39 FE2 2px 0.5155 -1.7661 -0.3161 -0.9392 -0.5594 -0.1881 -0.3000 0.1362 0.0989 0.0161 40 FE2 2px 0.2143 -0.4208 -0.0074 -0.1660 -0.4644 0.2081 -0.2051 0.0410 -0.0188 0.0429 41 FE2 2pz 0.0000 -0.0001 0.0024 -0.0014 0.0043 0.0026 -0.0093 0.0313 -0.0299 -0.0628 42 FE2 2pz 0.0276 -0.0107 -0.0975 0.0619 -0.0421 -0.0066 0.0726 -0.1007 0.0784 0.0404 43 FE2 2pz -0.0744 0.0302 0.2710 -0.1794 0.1038 0.0035 -0.1978 0.2355 -0.2294 -0.1510 44 FE2 2pz 1.2796 0.1716 -0.8389 0.6331 -0.6397 -0.2344 0.3486 -1.8284 2.6941 0.9099 45 FE2 2pz -0.3839 -0.0698 -0.2854 0.0439 -0.8087 -0.5896 1.6897 -3.4019 1.2660 -1.1897 46 FE2 3d0 -0.0230 -0.0104 -0.0151 0.0093 0.0072 0.0206 0.0164 0.0373 0.0484 0.0097 47 FE2 3d0 0.2107 0.0824 0.0940 -0.0630 -0.0544 -0.1280 -0.1028 -0.2470 -0.2236 -0.0601 48 FE2 3d0 0.2247 -0.1911 -0.7516 0.6280 0.0416 0.9863 0.4530 1.9221 4.2378 0.6727 49 FE2 3d1+ 0.0137 -0.0196 0.0057 0.0009 0.0146 0.0300 -0.0047 -0.0087 0.0035 -0.0035 50 FE2 3d1+ -0.0737 0.0763 -0.0483 -0.0348 -0.1018 -0.1287 0.0063 0.0398 -0.0173 0.0228 51 FE2 3d1+ 0.6367 -1.8527 -0.0798 -0.5363 0.8710 1.1059 -0.2852 -0.4551 0.0544 -0.1102 52 FE2 3d2+ -0.0080 0.0227 -0.0136 -0.0128 -0.0207 -0.0717 0.0127 0.0259 0.0058 0.0041 53 FE2 3d2+ 0.0392 -0.1186 0.0581 0.0524 0.1121 0.4107 -0.0783 -0.1463 -0.0316 -0.0199 54 FE2 3d2+ -0.1874 0.0045 -0.2178 -0.3734 -1.1817 -2.4288 0.3955 0.8611 0.1347 0.1599 55 FE2 4f0 0.0166 0.0102 0.0385 -0.0288 -0.0003 0.0002 -0.0007 0.0021 0.0283 -0.0096 56 FE2 4f1+ 0.0063 -0.0315 0.0006 -0.0077 0.0025 -0.0041 0.0000 -0.0006 0.0022 -0.0016 57 FE2 4f2+ 0.0124 -0.0523 0.0099 -0.0015 -0.0106 -0.0016 -0.0006 0.0024 -0.0003 0.0020 58 FE2 4f3+ 0.0080 -0.0089 -0.0545 0.0386 -0.0119 0.0073 0.0295 -0.0035 0.0145 0.0044 59 H1 1s 0.1554 0.0018 0.1623 -0.0409 0.1282 -0.4101 -0.1240 -0.0371 -0.0221 -0.0470 60 H1 1s 0.2850 -0.2354 0.1604 0.1186 -0.2917 0.2690 -0.0930 -0.0069 -0.0562 -0.2866 61 H23 1s 0.3238 0.2044 0.2490 -0.2025 -0.1053 0.1024 -0.6146 -0.2386 -0.1472 0.0831 62 H23 1s 0.0682 0.1430 -0.3054 -0.2058 0.0418 -0.2688 0.1561 0.1336 0.1222 -1.2210 63 O1 1s -0.0748 0.7506 0.1229 -1.0021 0.0935 0.4159 -0.1284 -0.0442 0.0367 0.1195 64 O1 1s -0.1118 1.7864 0.1892 -2.3646 0.2465 0.8301 -0.5220 -0.1989 0.0669 0.2363 65 O1 2px 0.0968 0.0184 0.1446 -0.0937 0.0283 -0.1015 -0.0775 -0.0169 0.0023 -0.0400 66 O1 2px -0.5418 -0.2454 -0.7114 0.6721 -0.1500 0.5120 0.4892 0.1079 0.0034 0.2596 67 O1 2px -0.5561 0.3448 -0.1579 -0.3728 0.2428 0.2414 0.0518 -0.0393 0.1495 0.6511 68 O1 2pz -0.1536 0.0817 0.0998 0.0788 0.0224 -0.0491 0.0097 -0.0305 -0.0598 -0.0159 69 O1 2pz 0.6846 -0.3853 -0.4431 -0.4815 -0.1508 0.1605 -0.0704 0.1514 0.2810 0.0732 70 O1 2pz -1.7696 -0.1463 0.2125 -0.5966 -2.2787 -1.6613 1.4712 -2.4023 -2.7747 -0.0469 71 O1 3d0 -0.0131 -0.0135 -0.0791 0.0571 -0.0404 0.0557 0.0054 0.0147 -0.0035 -0.0043 72 O1 3d1+ -0.0945 0.0412 0.0474 0.0897 0.0404 0.0371 0.0168 0.0336 -0.0453 -0.0001 73 O1 3d2+ 0.0024 -0.0108 0.0165 0.0090 -0.0548 0.1005 0.0064 0.0176 0.0014 -0.0273 74 O23 1s 0.4346 -0.2512 1.8838 -0.5114 0.1312 -0.3115 0.3585 0.1810 0.0570 0.2656 75 O23 1s 1.2015 -0.5804 4.3854 -1.0521 0.2365 -0.8623 0.4269 0.2365 0.0293 0.6285 76 O23 2px -0.1257 -0.0992 -0.0748 0.1495 -0.0112 -0.0740 0.1403 0.0649 0.0079 0.0549 77 O23 2px 0.6191 0.5108 0.5372 -0.7966 0.1431 -0.0045 -0.6769 -0.2725 -0.0380 -0.3393 78 O23 2px -0.3221 0.9084 -1.1720 -0.8098 1.1645 -2.9872 0.6965 0.5437 0.2808 -0.9141 79 O23 2py -0.0923 -0.0574 -0.2527 0.1656 0.0153 0.0549 0.1688 0.0325 0.0190 0.0299 80 O23 2py 0.7770 0.2749 1.5990 -0.8389 -0.1612 -0.1785 -1.0245 -0.2529 -0.1258 -0.3152 81 O23 2py 0.7161 -0.1379 -0.1124 0.3698 -0.9062 1.6881 -0.8672 -0.3810 -0.2804 -1.7724 82 O23 2pz -0.3632 -0.1977 -0.0091 -0.1472 0.0229 0.0070 -0.0439 -0.1063 -0.1082 -0.0348 83 O23 2pz 1.4363 0.8812 0.1761 0.6409 -0.0594 -0.0203 0.2171 0.4269 0.4911 0.1504 84 O23 2pz -3.7775 -0.9113 0.3440 -0.4801 1.2368 -0.1487 3.3517 -7.0319 -5.5827 -0.8109 85 O23 3d2- -0.0319 0.1144 -0.1202 -0.1161 0.0816 -0.1176 0.0696 0.0491 0.0372 -0.0611 86 O23 3d1- 0.0815 0.1299 0.0653 0.0846 -0.0986 -0.0574 -0.0013 -0.0568 0.0675 0.0121 87 O23 3d0 0.0193 -0.0458 -0.1695 0.1110 0.0104 -0.0361 0.0394 0.0337 0.0033 -0.0199 88 O23 3d1+ 0.1045 -0.0538 -0.0154 -0.0372 0.1651 0.0806 0.0037 -0.1104 0.0497 -0.0162 89 O23 3d2+ -0.0742 0.1903 -0.1735 -0.1621 0.0598 -0.0805 -0.0269 -0.0115 0.0096 0.0280 90 N12 1s 0.0175 -0.0215 -0.0640 -0.0112 0.0208 0.0452 -0.0599 0.1640 -0.1172 0.6531 91 N12 2px 0.0455 0.0078 -0.2794 -0.5574 -0.4282 0.2732 -0.0178 0.0455 -0.0312 -0.0023 92 N12 2px -0.3402 0.0439 0.0158 -0.0401 -1.1530 0.4765 0.4000 -0.1653 -0.3469 0.0937 93 N12 2py 0.3907 0.0611 0.1526 -0.0508 0.3062 0.0211 0.2940 0.0323 -0.0355 0.1001 94 N12 2py 0.0282 -0.0614 -0.0193 0.0556 0.8666 -0.2531 1.2374 -0.5952 -0.3232 -0.2288 95 N12 2pz -0.3520 -0.0510 -0.0295 0.3194 -0.0426 -0.1365 -0.5229 0.0504 0.1744 0.1957 96 N12 2pz -0.4608 0.0387 0.4160 0.4951 -0.4603 -0.4569 -0.8075 -0.4864 0.4098 -0.7594 97 N3 1s 0.0089 0.0129 0.0209 0.0507 -0.0071 -0.0132 0.0018 0.0753 -0.0569 0.2867 98 N3 2px -0.0307 -0.0899 -0.1653 0.0949 0.2818 0.0402 -0.2247 0.0368 -0.0400 0.1850 99 N3 2px 0.1608 -0.0343 0.0149 0.1340 0.4952 -0.0759 -0.4191 0.1880 0.2131 -0.3090 100 N3 2pz 0.0236 -0.0181 -0.0056 0.0986 0.1028 -0.0372 -0.0667 0.1028 -0.0073 0.2036 101 N3 2pz -0.0319 -0.1564 -0.2613 -0.3359 0.4338 0.0444 -0.5188 -0.5368 0.3101 -0.6008 102 N45 1s -0.0363 0.0222 -0.0268 0.0381 -0.0415 0.0089 0.0790 -0.2173 0.0808 0.4432 103 N45 2px -0.2202 0.5570 0.1217 0.0680 0.2300 0.3837 -0.0168 -0.0879 0.0702 -0.0087 104 N45 2px 0.0333 -0.0155 0.0614 0.0954 0.5354 1.0381 -0.1974 0.3021 0.3963 -0.0142 105 N45 2py -0.3155 -0.0913 0.2074 -0.1447 -0.1493 -0.1386 0.0483 0.1632 0.0556 0.0861 106 N45 2py -0.2740 -0.0654 -0.0610 -0.0449 -0.3626 -0.5691 0.0758 1.2036 0.8201 -0.0258 107 N45 2pz -0.3838 0.1928 0.2858 -0.1021 0.0000 0.0481 0.0073 0.3680 0.2800 -0.0800 108 N45 2pz -0.8944 0.3129 0.0919 0.0656 -0.3021 0.0753 0.5015 -0.1271 0.6389 0.6005 109 N6 1s 0.0037 -0.0406 -0.0222 -0.0079 -0.0172 -0.0343 0.0354 -0.1127 0.0307 0.2519 110 N6 2px 0.1248 0.2920 -0.1045 0.1501 -0.1118 -0.0176 -0.0351 -0.0106 -0.0685 -0.0126 111 N6 2px 0.0861 0.0500 0.0060 -0.0675 -0.3013 -0.4986 0.0796 -0.4060 -0.3879 0.0086 112 N6 2pz -0.1422 -0.2883 0.1041 -0.1601 0.1517 0.1158 0.0030 0.0889 0.1600 -0.0813 113 N6 2pz -0.2460 -0.6366 0.0261 -0.1558 0.3052 0.3049 0.2293 -0.1650 0.3430 0.3095 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0002 0.0004 -0.0008 0.0077 -0.0104 -0.0035 -0.0054 -0.0016 0.0046 -0.0142 2 FE1 1s 0.0340 -0.0230 -0.0187 -0.1439 0.0100 -0.0007 0.0307 0.0190 -0.0361 0.0509 3 FE1 1s -0.0635 0.0434 0.0374 0.2732 -0.0121 0.0123 -0.0790 -0.0462 0.0822 -0.1277 4 FE1 1s 0.1713 -0.0635 -0.1168 -0.4261 -0.6151 -0.3492 0.6496 0.2305 -0.8148 0.5564 5 FE1 1s -1.1604 0.2602 0.5302 5.9451 1.0029 -1.5639 0.7628 0.7525 4.6773 -1.4402 6 FE1 1s 0.0083 -0.1057 -0.0342 -0.0203 0.4920 0.0029 0.0495 0.1432 0.2419 0.0860 7 FE1 2px -0.0221 0.0151 -0.0207 -0.0084 0.0087 -0.0480 -0.0162 0.0346 -0.0005 -0.0929 8 FE1 2px -0.0007 -0.0039 0.0126 0.0018 -0.0017 -0.0015 -0.0017 0.0036 0.0012 -0.0230 9 FE1 2px -0.0174 0.0199 -0.0605 -0.0148 0.0162 -0.0551 -0.0243 0.0376 -0.0086 -0.0609 10 FE1 2px -0.2088 -0.1563 0.6576 0.0934 -0.1163 -0.0124 0.1360 -0.2324 0.0880 0.3122 11 FE1 2px 0.5117 -0.1262 -0.2813 0.0614 0.0186 0.2562 0.0163 -0.0772 -0.1520 0.0912 12 FE1 2pz -0.0078 0.0008 -0.0026 0.0326 -0.0538 -0.0252 0.0024 0.0097 0.0481 -0.0003 13 FE1 2pz 0.0040 0.0061 -0.0003 0.0057 -0.0013 0.0070 -0.0129 -0.0009 0.0120 -0.0031 14 FE1 2pz -0.0195 -0.0170 0.0003 0.0170 -0.0570 -0.0535 0.0485 0.0161 0.0276 0.0089 15 FE1 2pz 0.2320 0.2447 -0.0954 -0.2185 0.5820 0.4785 -0.5518 -0.0675 0.2014 0.1009 16 FE1 2pz 0.0028 0.2487 -0.0132 -0.4529 -1.1477 0.3141 -0.6407 -0.4987 -0.6498 -0.2378 17 FE1 3d0 -0.0003 0.0012 0.0029 0.0100 -0.0044 0.0020 0.0017 -0.0024 -0.0062 -0.0007 18 FE1 3d0 -0.0020 -0.0008 -0.0145 -0.0396 0.0232 -0.0377 0.0222 0.0264 0.0599 0.0185 19 FE1 3d0 0.1368 -0.4254 0.0489 -0.4830 -0.3603 1.0573 -0.9870 -0.5632 -1.7554 -0.4300 20 FE1 3d1+ 0.0208 -0.0065 -0.0090 -0.0001 0.0018 -0.0015 -0.0045 -0.0029 -0.0016 0.0058 21 FE1 3d1+ -0.1474 0.0373 0.0486 0.0015 -0.0141 -0.0013 0.0538 0.0515 0.0224 -0.0701 22 FE1 3d1+ 0.2596 -0.3753 -0.4066 -0.0522 0.1984 -0.4200 0.0086 -0.9694 -0.0198 -0.5329 23 FE1 3d2+ -0.0151 0.0113 0.0004 -0.0066 0.0033 -0.0073 0.0006 0.0011 0.0009 -0.0078 24 FE1 3d2+ 0.1086 -0.0506 -0.0132 0.0323 -0.0162 0.0440 -0.0418 0.0227 -0.0188 0.0803 25 FE1 3d2+ -0.3370 -0.0411 0.3008 -0.0532 0.0798 0.1833 0.6250 -1.3451 0.1509 -0.2602 26 FE1 4f0 -0.0022 0.0015 -0.0004 0.0043 -0.0079 -0.0086 0.0057 0.0017 0.0051 -0.0012 27 FE1 4f1+ -0.0150 -0.0104 0.0175 0.0050 -0.0024 0.0017 0.0059 -0.0100 0.0014 -0.0077 28 FE1 4f2+ 0.0006 -0.0087 -0.0069 0.0011 0.0014 -0.0038 -0.0082 -0.0043 -0.0028 0.0024 29 FE1 4f3+ -0.0008 -0.0034 0.0010 0.0008 0.0012 0.0020 -0.0026 -0.0028 -0.0042 -0.0039 30 FE2 1s -0.0015 0.0017 -0.0002 0.0016 -0.0194 -0.0025 -0.0048 -0.0049 0.0001 -0.0018 31 FE2 1s 0.0003 0.0047 0.0122 0.0886 0.0500 -0.0217 0.0444 0.0183 0.0086 0.0016 32 FE2 1s 0.0004 -0.0112 -0.0243 -0.1755 -0.0921 0.0525 -0.1046 -0.0418 -0.0084 -0.0089 33 FE2 1s -0.1168 0.1716 0.0378 0.8037 -0.1892 -0.8819 1.0138 0.4137 0.7844 0.2176 34 FE2 1s 0.8439 -0.0774 -0.4321 -5.0081 -2.7740 1.2929 -1.0634 -1.0768 -4.1614 0.7374 35 FE2 1s 0.1124 0.0626 0.0136 -0.3196 0.0665 0.1704 -0.0482 -0.0923 -0.4205 0.0846 36 FE2 2px -0.0189 0.0251 -0.0036 -0.0114 0.0080 -0.0295 -0.0200 -0.0118 0.0011 0.0462 37 FE2 2px 0.0003 -0.0102 -0.0079 0.0023 0.0003 -0.0034 -0.0051 -0.0012 0.0011 0.0140 38 FE2 2px -0.0213 0.0479 0.0248 -0.0181 0.0086 -0.0296 -0.0136 -0.0130 -0.0032 0.0250 39 FE2 2px 0.0013 -0.3402 -0.3231 0.1137 -0.0191 -0.0582 -0.1951 0.0936 -0.0367 -0.1007 40 FE2 2px 0.1644 0.1896 0.3165 -0.0652 0.0326 -0.1124 0.0009 0.1867 0.1354 -0.0207 41 FE2 2pz 0.0047 -0.0058 -0.0014 -0.0213 0.0684 0.0143 -0.0017 0.0171 0.0430 0.0188 42 FE2 2pz -0.0006 0.0025 0.0012 0.0068 0.0091 -0.0043 0.0092 0.0048 0.0024 0.0086 43 FE2 2pz 0.0045 -0.0129 -0.0058 -0.0417 0.0560 0.0302 -0.0327 0.0077 0.0563 -0.0009 44 FE2 2pz -0.0317 0.2440 -0.0037 0.3104 -0.5276 -0.4427 0.3735 0.0219 0.1388 0.0696 45 FE2 2pz 0.4218 0.0163 -0.0710 -1.4300 0.1907 0.2777 0.3110 -0.0411 -1.5260 0.6016 46 FE2 3d0 0.0012 0.0001 -0.0009 -0.0051 -0.0090 -0.0028 0.0003 0.0003 0.0077 0.0003 47 FE2 3d0 -0.0010 0.0025 0.0037 0.0178 0.0385 0.0163 0.0036 -0.0021 -0.0864 0.0078 48 FE2 3d0 -0.1343 0.2702 -0.0018 0.6681 0.1374 -0.2058 -0.2609 0.0772 2.5858 -0.3281 49 FE2 3d1+ -0.0156 -0.0023 -0.0152 -0.0001 0.0010 0.0007 0.0015 -0.0050 0.0019 0.0002 50 FE2 3d1+ 0.0991 -0.0050 0.0839 0.0061 -0.0113 0.0038 -0.0189 0.0612 -0.0123 0.0087 51 FE2 3d1+ -0.0192 0.2159 -0.6883 -0.1938 0.2477 -0.4527 -0.0014 -0.8522 -0.0725 -0.5249 52 FE2 3d2+ -0.0122 0.0070 -0.0115 0.0015 -0.0013 0.0014 -0.0014 0.0007 0.0020 0.0054 53 FE2 3d2+ 0.0780 -0.0304 0.0608 -0.0143 0.0118 -0.0302 -0.0073 -0.0167 -0.0169 -0.0380 54 FE2 3d2+ -0.2655 -0.2927 -0.1305 0.3070 -0.2972 0.8577 0.3019 0.9611 0.2013 0.3445 55 FE2 4f0 0.0012 0.0014 0.0010 0.0004 0.0042 0.0014 -0.0005 0.0002 0.0020 -0.0001 56 FE2 4f1+ -0.0065 -0.0138 -0.0037 0.0050 -0.0020 0.0058 -0.0019 0.0055 0.0002 0.0043 57 FE2 4f2+ 0.0060 0.0081 -0.0105 -0.0019 0.0020 -0.0006 0.0030 -0.0064 -0.0002 -0.0010 58 FE2 4f3+ 0.0002 -0.0004 -0.0002 -0.0022 0.0012 0.0032 -0.0049 -0.0006 0.0076 -0.0014 59 H1 1s -0.4316 -0.0356 0.0322 0.0753 -0.1130 -0.3163 -0.1108 0.0677 -0.0364 0.0808 60 H1 1s 1.7915 0.2129 -0.1814 -0.3905 0.6170 1.6719 0.7267 -0.3261 0.1673 -0.4968 61 H23 1s 0.3872 0.0743 -0.0168 0.1185 -0.2503 0.0091 0.4644 0.0131 0.0804 -0.0570 62 H23 1s -1.5649 -0.2963 0.0819 -0.6745 1.3667 -0.1754 -2.4362 -0.0191 -0.6267 0.4380 63 O1 1s -0.0002 -0.0081 -0.0097 -0.0024 0.0105 -0.1075 -0.2850 0.0081 0.0453 -0.0823 64 O1 1s -0.2283 -0.0701 -0.0028 0.0363 -0.0341 -0.5797 -0.8742 0.1092 0.0400 -0.1568 65 O1 2px -0.0359 -0.0025 -0.0036 -0.0021 0.0071 0.0172 -0.0056 -0.0054 0.0080 -0.0128 66 O1 2px 0.0514 -0.0301 0.0415 0.0496 -0.1119 -0.2052 -0.0135 0.0471 -0.0545 0.1244 67 O1 2px -1.9722 -0.2763 0.1670 0.4411 -0.6978 -1.8321 -1.1466 0.2799 -0.0733 0.3478 68 O1 2pz -0.0112 0.0037 0.0183 -0.0188 -0.0010 -0.0055 0.0026 -0.0253 0.0107 0.0296 69 O1 2pz 0.0483 -0.0236 -0.1198 0.1353 0.0173 0.0364 -0.0340 0.1603 -0.1302 -0.2463 70 O1 2pz 0.0611 -0.2394 -0.1096 -1.2241 -0.5358 0.6335 -0.4876 0.2471 -1.3272 1.1249 71 O1 3d0 -0.0161 0.0331 -0.0162 -0.0160 0.0117 -0.0319 -0.0195 0.0125 -0.0061 -0.0011 72 O1 3d1+ 0.0107 -0.0066 -0.0023 0.0006 0.0003 0.0108 0.0036 0.0071 0.0033 0.0052 73 O1 3d2+ -0.0011 0.0197 -0.0074 -0.0139 0.0227 0.0075 -0.0045 0.0009 -0.0003 -0.0035 74 O23 1s -0.0169 0.0154 0.0111 0.0881 -0.0820 0.3500 -0.1002 -0.1372 0.2358 -0.0998 75 O23 1s 0.1553 0.1080 0.0166 0.3097 -0.3910 0.9413 0.2010 -0.3649 0.6573 -0.2914 76 O23 2px 0.0226 0.0287 -0.0147 0.0015 -0.0104 0.0064 0.0231 0.0032 0.0009 0.0065 77 O23 2px -0.1318 -0.1910 0.0946 -0.0069 0.1160 0.0248 -0.2089 -0.0388 -0.0232 -0.0044 78 O23 2px -1.3281 -0.0680 -0.0292 -0.3707 0.6597 0.0464 -0.7845 -0.1154 -0.3091 0.4574 79 O23 2py -0.0571 -0.0338 0.0101 0.0084 -0.0109 -0.0203 0.0353 0.0021 -0.0076 -0.0028 80 O23 2py 0.1685 0.1510 -0.0429 -0.0959 0.1886 0.1024 -0.3638 -0.0080 -0.0141 0.0624 81 O23 2py -1.1392 -0.3631 0.0949 -0.7668 1.4265 -0.7322 -2.1237 0.2600 -1.0060 0.5277 82 O23 2pz 0.0132 -0.0122 -0.0263 -0.0449 0.0012 -0.0087 0.0084 0.0306 0.0131 -0.0188 83 O23 2pz -0.0651 0.0681 0.1843 0.3027 0.0099 0.0710 -0.0477 -0.2303 -0.1732 0.1242 84 O23 2pz 0.6154 -0.5500 -0.2310 -2.9881 -0.6104 0.7461 -0.3129 -0.9178 -3.1276 -0.4341 85 O23 3d2- -0.0062 -0.0382 0.0111 -0.0089 0.0367 0.0184 -0.0202 -0.0040 -0.0042 0.0039 86 O23 3d1- 0.0143 -0.0014 -0.0032 0.0093 -0.0133 0.0311 -0.0067 0.0326 -0.0152 0.0163 87 O23 3d0 0.0190 -0.0401 0.0161 0.0063 0.0009 0.0295 0.0275 -0.0092 0.0052 0.0021 88 O23 3d1+ 0.0036 0.0096 0.0002 -0.0171 0.0116 -0.0253 0.0090 -0.0589 -0.0045 -0.0255 89 O23 3d2+ -0.0306 -0.0194 0.0035 0.0136 -0.0239 -0.0167 0.0018 -0.0002 0.0044 -0.0062 90 N12 1s -0.5747 0.0866 0.3422 -0.9160 0.1579 0.2017 0.4584 0.1101 -0.0229 0.0936 91 N12 2px -0.0909 -0.1994 0.1404 0.0583 -0.0497 0.0541 0.1749 -0.4723 0.1342 0.4907 92 N12 2px 0.1852 0.3849 -0.1773 -0.2850 0.0366 0.1345 -0.4768 1.3620 -0.5170 -1.0428 93 N12 2py 0.0570 0.2635 -0.1238 -0.2033 0.0276 -0.1361 0.1244 0.4542 0.0846 0.1015 94 N12 2py -0.2063 -0.5132 0.3146 -0.0211 0.0169 0.4843 -0.3100 -1.4015 -0.5356 -0.2741 95 N12 2pz -0.1417 -0.1899 0.1415 -0.0624 0.0950 0.2638 -0.2357 -0.2520 -0.2119 -0.4378 96 N12 2pz 0.1271 0.4176 -0.1813 -0.3163 0.0297 -0.7480 0.9292 0.9166 0.7327 1.3760 97 N3 1s 0.3881 -0.6832 -0.3081 -0.2546 0.0770 -0.4141 -0.0325 -0.0506 0.0091 0.0152 98 N3 2px 0.1588 0.1631 -0.1015 0.0291 -0.0206 0.2396 -0.2465 0.0311 -0.1207 0.2936 99 N3 2px -0.4240 -0.1943 0.2973 0.1107 0.0211 -0.6440 0.7114 -0.1590 0.5159 -0.6583 100 N3 2pz 0.1152 -0.0435 -0.0988 -0.0144 -0.0021 0.0566 -0.1642 0.0138 -0.0462 0.1225 101 N3 2pz 0.0335 -0.0838 -0.0240 -0.2253 0.1844 -0.3774 0.5443 -0.0889 0.1844 -0.1669 102 N45 1s -0.4269 0.0447 -0.6402 0.6255 0.7935 0.0384 0.4116 -0.0320 -0.1031 -0.0059 103 N45 2px -0.0749 -0.3232 0.1125 0.1709 -0.0727 0.2380 0.1613 0.3895 -0.1683 -0.1281 104 N45 2px 0.1196 0.6171 -0.3824 -0.2333 0.3509 -0.6689 -0.3282 -1.1656 0.6082 0.1316 105 N45 2py 0.0784 0.3402 -0.1520 -0.0148 0.1508 -0.2528 0.1302 -0.2777 -0.3086 -0.0115 106 N45 2py -0.2865 -0.5949 0.1895 0.3764 -0.1575 0.6481 -0.1896 0.9123 1.1934 0.0702 107 N45 2pz 0.1650 0.2043 0.0748 -0.0676 -0.1901 -0.2135 0.2175 -0.0747 -0.5270 -0.0731 108 N45 2pz -0.2359 -0.2654 0.0313 0.0563 0.0013 0.4775 -0.7203 0.2298 1.8909 0.0819 109 N6 1s 0.3322 -0.0185 0.7413 0.2660 0.3875 -0.2223 -0.0476 0.1549 -0.0413 0.0669 110 N6 2px 0.0192 0.1313 -0.1102 -0.0962 -0.0144 0.0052 -0.0377 -0.0694 0.1382 -0.1528 111 N6 2px -0.1078 -0.2725 0.0008 0.0684 -0.1240 0.1226 0.1106 0.1536 -0.5758 0.3819 112 N6 2pz -0.1145 -0.1969 -0.0438 0.0746 -0.1525 0.0507 0.1102 0.0955 -0.2286 0.1903 113 N6 2pz 0.0953 0.3335 -0.1465 -0.1922 0.1624 -0.1309 -0.3631 -0.3968 0.8403 -0.5749 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0019 -0.0495 -0.0065 0.0009 -0.0076 -0.0113 -0.0089 0.0171 0.1918 0.8727 2 FE1 1s 0.0044 0.0530 -0.0061 -0.0067 -0.0403 0.0025 -0.0157 0.0145 0.1861 0.8905 3 FE1 1s -0.0079 -0.1727 0.0037 0.0151 0.0731 -0.0155 0.0133 -0.0056 -0.1105 -0.5531 4 FE1 1s -0.1759 1.5508 -0.0157 -0.0846 -0.2584 0.0468 0.0313 -0.1125 -0.2851 0.4880 5 FE1 1s -0.4083 -0.2600 0.7905 0.2047 -1.2181 -0.3177 0.6307 0.8977 8.3073 0.2972 6 FE1 1s 0.0369 -0.0096 0.1258 0.0456 -0.0739 -0.0523 0.1646 0.0832 0.7597 0.0854 7 FE1 2px -0.0067 -0.0181 -0.5474 0.0412 -0.0555 0.8100 0.7472 0.1646 -0.0229 0.0017 8 FE1 2px 0.0032 -0.0085 -0.3698 0.0270 -0.0377 0.5590 0.5169 0.1260 -0.0182 0.0013 9 FE1 2px -0.0209 0.0008 0.2122 -0.0124 0.0212 -0.3350 -0.3117 -0.1034 0.0146 -0.0008 10 FE1 2px 0.1677 -0.1296 0.5257 -0.0217 -0.0250 0.4464 0.5226 0.2727 -0.0910 -0.0033 11 FE1 2px -0.0740 0.4121 -0.9819 0.5766 0.0738 -0.5655 -0.6419 3.2942 -0.0761 -0.0402 12 FE1 2pz -0.0007 0.0228 -0.0404 0.1989 1.1444 -0.2677 0.3437 -0.0540 -0.0667 -0.0074 13 FE1 2pz 0.0003 0.0047 -0.0282 0.1367 0.7917 -0.1875 0.2410 -0.0404 -0.0532 -0.0123 14 FE1 2pz -0.0022 0.0197 0.0179 -0.0824 -0.4861 0.1147 -0.1487 0.0306 0.0484 0.0244 15 FE1 2pz 0.1402 -0.3438 0.0101 0.1318 0.7602 0.0606 0.0171 -0.0620 -0.1900 -0.0551 16 FE1 2pz 0.0928 -0.9450 -0.3821 -0.1279 0.1797 0.0984 -0.4668 -0.2320 -3.8389 -0.2502 17 FE1 3d0 -0.0016 0.0033 0.0009 0.0006 0.0042 0.0011 0.0005 -0.0011 -0.0005 0.0014 18 FE1 3d0 0.0189 -0.0551 -0.0087 -0.0052 -0.0322 -0.0301 0.0184 0.0124 0.0096 -0.0241 19 FE1 3d0 -0.3836 1.2021 0.0001 -0.0827 -0.1994 0.1374 -0.0527 -0.2431 -0.2237 0.0514 20 FE1 3d1+ 0.0026 0.0036 -0.0029 -0.0028 0.0009 -0.0017 -0.0022 0.0044 -0.0002 0.0001 21 FE1 3d1+ -0.0383 -0.0392 0.0013 0.0202 -0.0062 0.0082 0.0098 -0.0308 0.0036 -0.0013 22 FE1 3d1+ 0.3192 0.0724 0.0670 -0.0123 0.0005 -0.0443 -0.0476 -0.5975 0.0287 0.0066 23 FE1 3d2+ 0.0029 -0.0018 -0.0009 -0.0010 0.0003 0.0004 0.0003 -0.0038 0.0010 0.0000 24 FE1 3d2+ -0.0201 0.0207 0.0130 -0.0028 -0.0010 -0.0011 -0.0003 0.0138 -0.0080 0.0006 25 FE1 3d2+ 0.4739 0.1158 -0.4017 0.1422 0.0466 -0.0950 -0.1276 0.8284 0.0473 -0.0106 26 FE1 4f0 -0.0003 0.0013 0.0002 0.0012 0.0051 0.0023 -0.0032 0.0007 -0.0017 0.0052 27 FE1 4f1+ -0.0012 -0.0017 0.0040 -0.0021 0.0001 0.0007 0.0009 -0.0001 0.0002 -0.0001 28 FE1 4f2+ 0.0007 0.0032 -0.0001 0.0025 -0.0001 -0.0014 -0.0015 0.0031 -0.0002 0.0000 29 FE1 4f3+ -0.0008 -0.0018 -0.0008 -0.0005 -0.0030 0.0004 -0.0016 0.0004 -0.0019 0.0026 30 FE2 1s 0.0055 -0.0424 -0.0075 0.0014 0.0081 0.0008 -0.0115 0.0183 -0.1538 1.4795 31 FE2 1s -0.0155 0.0359 0.0034 0.0054 0.0207 0.0304 -0.0326 0.0131 -0.1472 1.5257 32 FE2 1s 0.0378 -0.1220 -0.0159 -0.0101 -0.0392 -0.0584 0.0484 -0.0010 0.0857 -0.9627 33 FE2 1s -0.1548 1.0892 0.1218 0.0666 0.1614 0.1399 -0.0409 0.0328 0.3592 0.8594 34 FE2 1s 0.1652 0.5252 -0.7786 -0.2078 1.0584 0.5448 -0.9696 -0.7930 -8.5896 -0.7748 35 FE2 1s 0.0476 -0.1574 -0.0857 -0.0489 0.1096 0.0080 -0.0444 -0.1869 -0.5245 -0.0178 36 FE2 2px -0.0853 -0.0159 -0.1881 1.1662 -0.2231 -0.0813 -0.0645 -0.3027 -0.0046 0.0014 37 FE2 2px -0.0237 -0.0047 -0.1323 0.7970 -0.1534 -0.0591 -0.0482 -0.2271 -0.0035 0.0012 38 FE2 2px -0.0566 -0.0102 0.0892 -0.4644 0.0911 0.0437 0.0391 0.1719 0.0020 -0.0011 39 FE2 2px 0.5033 0.0721 0.4632 0.3530 -0.1052 0.0150 0.0808 -0.6316 -0.0505 0.0097 40 FE2 2px -0.1242 -0.0104 -2.3297 -0.9351 0.1160 -0.4307 -0.7765 -2.3528 0.3310 0.0198 41 FE2 2pz 0.0142 -0.0169 0.0983 0.1071 0.4213 0.8347 -0.8059 -0.0105 -0.0556 0.0062 42 FE2 2pz 0.0049 -0.0011 0.0672 0.0735 0.2900 0.5821 -0.5631 -0.0082 -0.0466 0.0167 43 FE2 2pz 0.0057 -0.0226 -0.0399 -0.0446 -0.1803 -0.3636 0.3524 0.0080 0.0475 -0.0421 44 FE2 2pz -0.0031 0.2339 0.0627 0.1115 0.5214 0.4469 -0.4056 -0.0167 -0.1886 0.2320 45 FE2 2pz -0.0130 0.7360 -0.3026 -0.1342 0.3254 -0.0007 -0.1337 -0.4232 -3.9832 -0.0813 46 FE2 3d0 0.0001 0.0024 -0.0006 -0.0005 -0.0027 -0.0029 0.0022 0.0007 0.0013 -0.0034 47 FE2 3d0 0.0033 -0.0402 -0.0028 0.0068 0.0438 0.0067 -0.0031 -0.0047 -0.0048 0.0040 48 FE2 3d0 -0.0481 0.5336 0.1574 0.0601 0.0483 0.1320 -0.1033 0.0738 0.0151 0.2095 49 FE2 3d1+ -0.0043 -0.0005 0.0008 0.0010 -0.0002 0.0026 0.0028 0.0012 0.0000 0.0000 50 FE2 3d1+ 0.0307 0.0026 0.0064 -0.0142 0.0017 -0.0151 -0.0154 -0.0193 -0.0007 0.0000 51 FE2 3d1+ 0.3352 0.1789 -0.4613 -0.0502 0.0190 -0.1839 -0.2526 -0.5273 0.0565 0.0051 52 FE2 3d2+ -0.0017 -0.0004 0.0027 0.0016 -0.0004 0.0004 0.0006 0.0027 0.0006 0.0000 53 FE2 3d2+ 0.0106 0.0078 -0.0066 -0.0119 0.0034 -0.0048 -0.0058 -0.0111 -0.0037 0.0001 54 FE2 3d2+ 0.1473 -0.1073 -0.5852 -0.1257 -0.0167 -0.0982 -0.1750 -0.6372 0.0939 0.0056 55 FE2 4f0 0.0010 -0.0022 0.0002 0.0008 0.0044 -0.0005 0.0009 -0.0004 -0.0021 -0.0030 56 FE2 4f1+ -0.0021 -0.0001 0.0027 0.0011 -0.0003 -0.0010 -0.0006 -0.0015 -0.0003 0.0001 57 FE2 4f2+ 0.0017 0.0011 0.0019 0.0026 -0.0003 -0.0011 -0.0008 0.0022 -0.0007 0.0000 58 FE2 4f3+ 0.0008 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O1 2pz -0.3836 0.1302 -0.3939 -0.3630 0.0769 0.0803 -0.1089 -1.6822 -0.3633 -0.0796 71 O1 3d0 -0.0095 0.0089 -0.0009 -0.0010 -0.0050 0.0055 -0.0071 0.0036 0.0006 0.0017 72 O1 3d1+ -0.0002 0.0025 0.0083 0.0046 -0.0035 -0.0057 0.0028 0.0280 0.0014 -0.0066 73 O1 3d2+ 0.0033 -0.0248 0.0005 0.0030 -0.0013 0.0020 0.0064 -0.0009 0.0011 -0.0093 74 O23 1s 0.0693 0.1953 -0.1722 0.0041 -0.0094 -0.0378 -0.0402 0.0044 0.0133 -0.0978 75 O23 1s 0.0532 0.8270 -0.6409 0.0417 0.0054 -0.1389 -0.0882 0.0277 0.0204 -0.2704 76 O23 2px 0.0066 0.0198 0.0103 0.0125 -0.0010 0.0114 0.0164 -0.0097 -0.0003 0.0149 77 O23 2px 0.0244 -0.2471 -0.1173 -0.0496 0.0421 -0.1210 -0.0458 0.0737 0.0075 -0.1471 78 O23 2px 1.4886 -1.6484 2.5073 0.2648 -0.0392 0.5809 1.1781 -0.6709 -0.0784 -0.1748 79 O23 2py -0.0272 0.0293 -0.0249 0.0164 0.0037 0.0038 0.0088 0.0054 0.0024 0.0253 80 O23 2py 0.2766 -0.4264 0.1783 -0.0227 0.0321 -0.0618 0.1106 -0.0403 -0.0178 -0.2509 81 O23 2py 0.8212 -2.4716 1.4080 0.1307 0.1100 0.1028 0.7644 -0.2397 -0.0568 -0.3229 82 O23 2pz 0.0229 0.0036 -0.0079 0.0021 0.0096 -0.0007 -0.0050 -0.0034 0.0025 -0.0064 83 O23 2pz -0.1653 -0.0351 0.0184 -0.0452 0.0449 0.0766 0.0239 0.0277 -0.0741 0.0531 84 O23 2pz 0.4573 0.8240 0.1332 0.2711 0.2344 0.1495 -0.0392 1.2706 -1.0202 -0.2135 85 O23 3d2- 0.0066 -0.0432 0.0190 -0.0054 0.0015 -0.0060 0.0034 -0.0003 0.0037 -0.0158 86 O23 3d1- -0.0049 0.0037 0.0091 -0.0013 0.0068 0.0110 -0.0004 0.0164 -0.0081 0.0111 87 O23 3d0 0.0067 0.0138 0.0062 -0.0008 -0.0104 0.0133 -0.0101 -0.0047 0.0001 0.0036 88 O23 3d1+ 0.0099 0.0055 0.0048 0.0155 0.0044 -0.0068 -0.0127 0.0194 -0.0030 0.0061 89 O23 3d2+ -0.0090 0.0145 0.0385 -0.0029 0.0004 0.0084 0.0083 -0.0068 0.0001 0.0092 90 N12 1s -0.0260 0.0595 -0.0333 0.0102 -0.0374 -0.0226 -0.0406 0.1558 -0.1494 -0.0033 91 N12 2px 0.2785 0.0160 -0.1109 0.0227 0.0028 -0.0087 -0.0101 0.1222 -0.0075 0.0003 92 N12 2px -0.7784 0.0142 0.5731 -0.0993 0.0238 0.1321 0.1515 -0.6695 -0.0017 0.0318 93 N12 2py -0.0241 -0.0912 0.0236 -0.0023 0.0047 -0.0070 0.0117 0.0201 -0.0176 0.0025 94 N12 2py 0.1367 0.4574 -0.0778 0.0026 0.0838 0.0981 0.0211 -0.1562 0.0568 0.0454 95 N12 2pz -0.1701 0.1059 -0.0206 0.0090 0.0158 -0.0080 -0.0280 0.0140 -0.0945 0.0016 96 N12 2pz 0.4638 -0.4109 0.1838 -0.0405 0.0463 0.0791 0.2401 -0.1883 0.5391 0.0300 97 N3 1s 0.0463 -0.0225 0.0135 -0.0295 -0.0332 0.0245 0.0110 -0.1512 -0.0931 -0.0021 98 N3 2px 0.0739 0.1388 -0.0300 -0.0003 -0.0134 0.0235 0.0089 0.0312 -0.0041 0.0007 99 N3 2px -0.0755 -0.4888 0.1997 -0.0356 -0.0434 0.0183 0.0825 -0.2570 -0.0041 -0.0328 100 N3 2pz 0.0495 0.0220 0.0109 -0.0160 -0.0079 0.0182 0.0111 -0.0669 -0.0598 0.0002 101 N3 2pz 0.0093 -0.0180 -0.1344 0.1050 0.0724 -0.1483 -0.0938 0.3990 0.3002 0.0112 102 N45 1s 0.0354 0.0706 -0.0820 -0.0433 0.0275 0.0052 -0.0523 -0.1193 0.1730 0.0157 103 N45 2px 0.5028 0.0373 -0.1428 0.0032 -0.0035 -0.0316 -0.0412 -0.1009 0.0274 0.0029 104 N45 2px -1.1012 0.0013 0.7252 0.0628 -0.0361 0.1155 0.2490 0.4374 -0.1432 0.0472 105 N45 2py -0.0079 -0.0252 0.0162 0.0007 0.0098 -0.0057 0.0040 0.0007 0.0334 0.0033 106 N45 2py 0.0493 0.1278 0.0611 0.0734 -0.1143 -0.0224 0.0756 0.0367 -0.1448 0.0870 107 N45 2pz 0.2946 -0.0045 0.0154 0.0227 0.0189 0.0099 -0.0137 0.0109 -0.0728 -0.0047 108 N45 2pz -0.6752 0.0469 -0.1598 -0.1368 -0.0145 0.0367 -0.0714 -0.1019 0.4843 -0.0215 109 N6 1s -0.0236 0.0277 0.1220 0.0605 0.0007 0.0417 0.0387 0.1180 0.0650 0.0066 110 N6 2px 0.2339 0.0702 -0.0549 0.0022 -0.0032 -0.0167 -0.0299 -0.0410 -0.0151 -0.0018 111 N6 2px -0.4568 -0.2274 0.3699 0.1024 0.0234 0.1237 0.1306 0.1918 0.0361 -0.0508 112 N6 2pz -0.3074 -0.0912 -0.0393 -0.0269 0.0139 0.0096 -0.0105 -0.0302 -0.0265 -0.0023 113 N6 2pz 0.7305 0.2598 0.3038 0.1887 -0.0400 0.0326 0.0379 0.2055 0.1816 -0.0118 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4718 0.0325 0.0727 2 FE1 1s -1.5391 0.0407 0.0938 3 FE1 1s 1.0048 -0.0417 -0.0866 4 FE1 1s -1.0859 0.0854 0.4137 5 FE1 1s 2.1746 3.7107 -7.1746 6 FE1 1s -0.1138 0.1986 -5.0790 7 FE1 2px -0.0064 -0.0034 0.0030 8 FE1 2px -0.0054 -0.0031 0.0025 9 FE1 2px 0.0048 0.0036 -0.0021 10 FE1 2px -0.0168 -0.0037 0.0297 11 FE1 2px -0.0103 -0.2316 0.0017 12 FE1 2pz -0.0063 -0.0350 0.0019 13 FE1 2pz 0.0056 -0.0292 0.0017 14 FE1 2pz -0.0354 0.0280 -0.0033 15 FE1 2pz 0.4875 -0.0658 0.1209 16 FE1 2pz -0.5389 -1.4255 3.9242 17 FE1 3d0 0.0095 0.0004 -0.0007 18 FE1 3d0 -0.0516 -0.0093 0.0000 19 FE1 3d0 -0.3953 0.1427 0.2475 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0025 0.0021 0.0010 22 FE1 3d1+ 0.0054 0.0550 -0.0119 23 FE1 3d2+ 0.0001 0.0005 -0.0007 24 FE1 3d2+ -0.0016 -0.0029 0.0037 25 FE1 3d2+ 0.0037 -0.0207 -0.0330 26 FE1 4f0 0.0009 -0.0013 -0.0001 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ 0.0000 -0.0001 -0.0001 29 FE1 4f3+ -0.0041 -0.0013 0.0007 30 FE2 1s 0.8709 0.0080 -0.0247 31 FE2 1s 0.9198 0.0125 -0.0372 32 FE2 1s -0.6100 -0.0177 0.0406 33 FE2 1s 0.7242 0.2372 -0.3989 34 FE2 1s -2.0414 -1.7196 7.5554 35 FE2 1s 0.0908 -2.1227 4.6883 36 FE2 2px 0.0007 0.0046 0.0027 37 FE2 2px 0.0006 0.0041 0.0022 38 FE2 2px -0.0007 -0.0045 -0.0016 39 FE2 2px -0.0046 0.0453 0.0143 40 FE2 2px 0.0451 0.0846 -0.0596 41 FE2 2pz -0.0099 0.0065 0.0096 42 FE2 2pz -0.0028 0.0041 0.0094 43 FE2 2pz -0.0148 0.0007 -0.0137 44 FE2 2pz 0.3743 -0.1299 0.1292 45 FE2 2pz -0.6416 -1.3776 4.0966 46 FE2 3d0 -0.0098 0.0000 0.0020 47 FE2 3d0 0.0631 -0.0099 -0.0127 48 FE2 3d0 0.3094 0.2153 -0.1048 49 FE2 3d1+ 0.0000 0.0008 -0.0004 50 FE2 3d1+ -0.0001 -0.0036 0.0022 51 FE2 3d1+ 0.0058 0.0371 -0.0119 52 FE2 3d2+ 0.0002 0.0002 -0.0005 53 FE2 3d2+ -0.0014 -0.0011 0.0031 54 FE2 3d2+ 0.0180 0.0111 -0.0240 55 FE2 4f0 0.0038 0.0002 0.0002 56 FE2 4f1+ 0.0000 0.0001 0.0001 57 FE2 4f2+ -0.0001 -0.0001 0.0001 58 FE2 4f3+ 0.0015 -0.0009 -0.0007 59 H1 1s -0.0017 0.0093 -0.0005 60 H1 1s 0.0604 -0.1515 -0.0459 61 H23 1s -0.0006 0.0168 -0.0051 62 H23 1s 0.0669 -0.2358 -0.0075 63 O1 1s 0.0108 -0.0234 -0.0015 64 O1 1s 0.0355 -0.0408 0.0021 65 O1 2px 0.0040 0.0045 -0.0010 66 O1 2px -0.0516 -0.0069 0.0146 67 O1 2px -0.0934 0.4450 0.1309 68 O1 2pz -0.0085 0.0012 0.0023 69 O1 2pz 0.0966 -0.0096 -0.0133 70 O1 2pz -0.3770 -0.1003 0.5838 71 O1 3d0 -0.0027 -0.0011 -0.0004 72 O1 3d1+ -0.0211 0.0016 -0.0020 73 O1 3d2+ 0.0027 -0.0014 -0.0011 74 O23 1s 0.0266 -0.0585 -0.0189 75 O23 1s 0.0904 -0.1250 -0.0512 76 O23 2px -0.0036 -0.0029 -0.0004 77 O23 2px 0.0479 -0.0027 -0.0041 78 O23 2px 0.0297 -0.2338 -0.0514 79 O23 2py -0.0057 -0.0072 0.0003 80 O23 2py 0.0756 0.0134 -0.0076 81 O23 2py 0.0647 -0.5734 -0.0412 82 O23 2pz -0.0167 0.0020 0.0052 83 O23 2pz 0.1887 -0.0187 -0.0311 84 O23 2pz -0.7947 -0.4100 1.2122 85 O23 3d2- 0.0050 -0.0024 -0.0027 86 O23 3d1- 0.0354 -0.0066 0.0045 87 O23 3d0 -0.0054 -0.0010 -0.0002 88 O23 3d1+ 0.0203 -0.0025 0.0016 89 O23 3d2+ -0.0021 0.0038 -0.0002 90 N12 1s -0.0420 -0.1074 -0.0036 91 N12 2px -0.0058 -0.0254 -0.0178 92 N12 2px -0.0463 0.1522 0.1249 93 N12 2py -0.0056 -0.0383 -0.0267 94 N12 2py -0.0906 0.2306 0.1719 95 N12 2pz -0.0117 -0.0431 0.0099 96 N12 2pz 0.0131 0.2084 -0.1592 97 N3 1s -0.0213 -0.0491 0.0069 98 N3 2px -0.0032 0.0146 0.0109 99 N3 2px 0.0703 -0.0874 -0.0914 100 N3 2pz -0.0098 -0.0249 0.0068 101 N3 2pz 0.0168 0.0970 -0.0919 102 N45 1s 0.0409 -0.0586 -0.0274 103 N45 2px 0.0033 -0.0241 0.0050 104 N45 2px 0.0244 0.1507 -0.0289 105 N45 2py 0.0028 -0.0384 0.0108 106 N45 2py 0.0641 0.2383 -0.0681 107 N45 2pz -0.0105 0.0040 0.0179 108 N45 2pz 0.0401 0.0421 -0.2017 109 N6 1s 0.0177 -0.0325 -0.0130 110 N6 2px -0.0018 0.0247 -0.0079 111 N6 2px -0.0392 -0.1468 0.0497 112 N6 2pz -0.0033 -0.0017 0.0109 113 N6 2pz 0.0098 0.0313 -0.0996 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9871 1.9852 1.9735 1.9706 1.9705 1.9662 1.0203 1 FE1 2py 0.0678 0.0316 -0.0073 0.0808 -0.0002 -0.0081 0.0047 0.0134 0.0062 0.0003 2 FE1 2py 0.4455 0.2084 -0.0478 0.5378 -0.0013 -0.0559 0.0326 0.0924 0.0429 0.0025 3 FE1 2py 0.2305 0.1069 -0.0077 0.3060 -0.0040 -0.0213 0.0155 0.0444 0.0164 -0.0023 4 FE1 2py 0.0281 -0.0138 0.0006 -0.0060 0.0340 0.0080 -0.0190 -0.0539 -0.0740 -0.0266 5 FE1 2py 0.1348 0.0912 -0.1043 -0.1865 -0.0539 -0.0082 0.0025 0.0021 0.0197 0.0199 6 FE1 3d2- 0.0096 0.0081 -0.0234 -0.0184 -0.0015 0.0188 0.0155 0.0473 0.0234 0.2679 7 FE1 3d2- 0.0190 0.0126 -0.0247 -0.0279 -0.0045 0.0187 0.0091 0.0277 0.0177 0.0886 8 FE1 3d2- 0.0389 -0.0069 -0.0551 -0.0444 0.0694 -0.0495 0.0024 0.0059 -0.0057 0.0041 9 FE1 3d1- 0.0108 0.0148 -0.0322 -0.0268 -0.0024 -0.0329 0.0167 0.0485 0.0123 -0.5576 10 FE1 3d1- 0.0256 0.0218 -0.0369 -0.0413 -0.0051 -0.0239 0.0088 0.0244 0.0156 -0.1788 11 FE1 3d1- 0.1157 0.0821 -0.0841 -0.1653 -0.0644 0.0018 0.0134 0.0368 0.0616 0.0558 12 FE1 4f3- 0.0003 0.0001 -0.0002 -0.0003 -0.0001 0.0000 0.0017 -0.0005 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0005 -0.0003 0.0000 -0.0012 -0.0006 -0.0020 -0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0016 0.0007 -0.0033 0.0001 0.0010 -0.0004 -0.0013 0.0009 0.0003 15 FE2 2py 0.0227 -0.0826 -0.0354 0.0103 -0.0628 -0.0074 -0.0001 0.0007 -0.0167 -0.0007 16 FE2 2py 0.1499 -0.5461 -0.2350 0.0683 -0.4221 -0.0514 -0.0009 0.0046 -0.1164 -0.0053 17 FE2 2py 0.0755 -0.2773 -0.1075 0.0359 -0.2244 -0.0164 0.0010 0.0032 -0.0403 0.0047 18 FE2 2py 0.0452 -0.0228 -0.0203 -0.0423 0.0525 0.0364 0.0041 0.0317 0.1446 0.0246 19 FE2 2py 0.0048 -0.1183 -0.0551 0.0447 0.2441 -0.0321 -0.0106 -0.0255 -0.0123 -0.0273 20 FE2 3d2- 0.0018 -0.0117 -0.0179 0.0071 0.0403 0.0409 -0.0024 0.0070 -0.0919 -0.1840 21 FE2 3d2- -0.0001 -0.0169 -0.0161 0.0095 0.0454 0.0287 -0.0020 0.0020 -0.0577 -0.0502 22 FE2 3d2- 0.0632 0.0013 -0.0639 -0.0704 0.0496 0.0102 -0.0017 0.0126 -0.0273 0.0041 23 FE2 3d1- 0.0028 0.0186 0.0348 -0.0077 -0.0643 0.0540 -0.0025 -0.0136 0.0999 -0.6212 24 FE2 3d1- 0.0008 0.0280 0.0334 -0.0096 -0.0754 0.0356 0.0005 -0.0030 0.0584 -0.1353 25 FE2 3d1- 0.0307 0.0975 0.0148 -0.0766 -0.1808 0.0547 0.0043 0.0369 0.0790 0.0684 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0017 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0006 0.0011 -0.0002 0.0001 -0.0011 0.0014 0.0002 0.0010 -0.0020 0.0002 28 FE2 4f1- 0.0005 -0.0007 0.0003 0.0000 0.0002 0.0007 -0.0005 -0.0015 0.0003 0.0007 29 H23 1s -0.0449 0.0316 -0.1457 0.0423 0.0010 0.0850 -0.0830 -0.2702 0.1449 0.0016 30 H23 1s -0.0841 0.0143 0.0758 0.0951 -0.1134 0.0400 -0.0360 -0.1029 0.0632 0.0045 31 O1 2py 0.0273 -0.0157 0.0035 -0.0052 0.0096 0.4546 0.3707 0.0191 -0.0648 0.0027 32 O1 2py 0.0127 -0.0130 0.0107 0.0073 -0.0002 0.3764 0.3146 0.0166 -0.0589 -0.0023 33 O1 2py -0.0825 0.0107 0.0958 0.0885 -0.1093 0.0937 0.0890 0.0036 -0.0111 -0.0022 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0010 0.0039 0.0007 -0.0010 -0.0008 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0002 -0.0004 -0.0020 -0.0018 0.0000 0.0005 0.0010 36 O23 1s 0.2741 -0.1684 0.5144 -0.1451 0.0345 -0.0213 -0.0246 -0.0816 0.0548 0.0064 37 O23 1s -0.3943 0.2141 -0.5366 0.2387 -0.1241 0.0870 0.0493 0.1744 -0.0794 0.0019 38 O23 2px -0.0361 0.0178 0.0308 -0.0108 -0.0125 -0.4639 0.6514 -0.0121 -0.1328 -0.0121 39 O23 2px -0.0430 0.0218 0.0220 0.0010 -0.0275 -0.3795 0.5463 -0.0084 -0.1067 -0.0023 40 O23 2px 0.0145 0.0074 -0.0045 -0.0245 0.0030 -0.0911 0.1391 -0.0220 -0.0231 0.0104 41 O23 2py -0.0110 0.0023 0.0524 -0.0270 -0.0037 0.0655 -0.1724 0.6716 -0.2878 -0.0141 42 O23 2py -0.0513 0.0164 0.0568 0.0173 -0.0529 0.0581 -0.1464 0.5668 -0.2427 -0.0077 43 O23 2py -0.1371 0.0202 0.1755 0.1373 -0.1907 0.0293 -0.0508 0.1274 -0.0465 0.0131 44 O23 2pz -0.0452 -0.0705 -0.0444 0.0073 0.0251 -0.0336 0.1399 0.3589 0.6947 0.0614 45 O23 2pz -0.0525 -0.0918 -0.0291 0.0368 0.0657 -0.0403 0.1147 0.2869 0.5576 0.0524 46 O23 2pz 0.1074 0.1403 -0.0573 -0.1862 -0.2134 0.0487 0.0389 0.1055 0.1313 0.0689 47 O23 3d2- -0.0097 0.0057 -0.0171 0.0055 -0.0017 0.0069 -0.0079 -0.0116 0.0068 -0.0008 48 O23 3d1- -0.0019 -0.0051 0.0008 0.0020 0.0040 -0.0006 0.0008 -0.0044 0.0010 -0.0032 49 O23 3d0 0.0009 -0.0002 0.0082 -0.0019 -0.0015 -0.0023 0.0032 0.0120 -0.0125 0.0006 50 O23 3d1+ -0.0018 -0.0039 0.0001 0.0016 0.0028 0.0023 -0.0035 0.0002 0.0012 -0.0029 51 O23 3d2+ 0.0046 -0.0029 0.0101 -0.0033 0.0008 -0.0034 -0.0024 0.0117 -0.0050 -0.0005 52 N12 1s 0.0734 0.0381 -0.0605 -0.0945 -0.0059 -0.0105 0.0022 0.0052 0.0080 0.0074 53 N12 2px -0.1831 -0.0934 0.1515 0.2400 0.0121 0.0263 -0.0024 -0.0111 -0.0170 -0.0172 54 N12 2px -0.1833 -0.0914 0.1581 0.2411 0.0010 0.0339 -0.0101 -0.0132 -0.0164 -0.0331 55 N12 2py -0.3118 -0.1591 0.2593 0.4094 0.0205 0.0438 -0.0107 -0.0215 -0.0340 -0.0382 56 N12 2py -0.3956 -0.2013 0.3213 0.5165 0.0281 0.0498 -0.0073 -0.0203 -0.0391 -0.0726 57 N12 2pz -0.2607 -0.1327 0.2157 0.3414 0.0168 0.0313 -0.0071 -0.0169 -0.0242 -0.0343 58 N12 2pz -0.3079 -0.1634 0.2511 0.4076 0.0373 0.0382 -0.0116 -0.0274 -0.0534 -0.0626 59 N3 2py 0.0024 0.0012 -0.0013 -0.0027 -0.0002 -0.0008 0.0005 -0.0023 -0.0023 -0.0041 60 N3 2py -0.0392 -0.0226 0.0232 0.0500 0.0148 -0.0035 -0.0009 0.0046 -0.0040 -0.0072 61 N45 1s 0.0138 -0.0545 -0.0369 0.0076 0.1194 -0.0124 -0.0016 -0.0045 -0.0150 -0.0132 62 N45 2px -0.0355 0.1339 0.0916 -0.0166 -0.3010 0.0303 0.0056 0.0081 0.0307 0.0344 63 N45 2px -0.0500 0.1243 0.1018 0.0029 -0.2907 0.0171 0.0069 0.0063 0.0377 0.0388 64 N45 2py -0.0608 0.2284 0.1564 -0.0288 -0.5149 0.0492 0.0051 0.0183 0.0613 0.0640 65 N45 2py -0.0800 0.2978 0.1960 -0.0375 -0.6583 0.0583 0.0060 0.0254 0.0622 0.0957 66 N45 2pz 0.0504 -0.1878 -0.1282 0.0232 0.4216 -0.0345 -0.0043 -0.0112 -0.0455 -0.0532 67 N45 2pz 0.0346 -0.2098 -0.1256 0.0504 0.4610 -0.0728 -0.0075 -0.0373 -0.0726 -0.0795 68 N6 2py 0.0004 -0.0021 -0.0013 0.0001 0.0040 -0.0017 0.0019 0.0007 0.0037 0.0020 69 N6 2py 0.0042 0.0364 0.0073 -0.0202 -0.0679 0.0139 0.0011 0.0056 -0.0037 0.0132 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0110 0.9943 0.9850 0.0216 0.0192 0.0183 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0006 -0.0013 -0.0010 0.0073 0.0090 -0.0173 -0.0001 0.0360 0.0062 -0.0333 2 FE1 2py 0.0045 -0.0096 -0.0073 0.0588 0.0740 -0.1422 -0.0009 0.3189 0.0560 -0.3112 3 FE1 2py -0.0052 0.0019 0.0022 -0.0196 -0.0053 0.0338 0.0007 -0.1873 -0.0485 0.2466 4 FE1 2py 0.0034 0.0431 -0.0041 0.0022 -0.2095 0.3711 0.0057 -0.3768 0.0238 0.6119 5 FE1 2py 0.0300 -0.0423 -0.0218 0.0148 0.0300 -0.0205 0.0029 -0.0525 0.1425 -0.0868 6 FE1 3d2- -0.5643 0.5650 -0.2679 0.0847 -0.0106 0.0169 -0.0036 -0.1742 -0.1931 -0.3577 7 FE1 3d2- -0.1696 0.1643 -0.0836 -0.0636 -0.0157 0.0016 0.0030 0.2310 0.2520 0.6995 8 FE1 3d2- 0.0469 -0.0086 -0.0381 0.0766 0.0292 -0.0488 -0.0052 0.0673 0.1346 -0.0206 9 FE1 3d1- -0.2816 0.2822 0.5592 -0.0615 0.0424 0.0262 0.0028 -0.0981 0.4212 -0.2610 10 FE1 3d1- -0.0852 0.0810 0.1770 0.0273 -0.0670 -0.0105 -0.0035 0.1442 -0.7679 0.5832 11 FE1 3d1- 0.0395 -0.0923 -0.0165 -0.0508 0.1299 -0.1985 -0.0014 0.0732 -0.0682 -0.2910 12 FE1 4f3- 0.0000 -0.0001 -0.0001 0.0001 0.0001 -0.0002 0.0104 0.0001 -0.0002 -0.0002 13 FE1 4f2- -0.0004 0.0003 0.0000 0.0049 0.0004 -0.0019 -0.0001 -0.0049 0.0037 -0.0014 14 FE1 4f1- -0.0001 -0.0002 -0.0002 -0.0028 0.0028 -0.0059 0.0002 -0.0017 0.0125 -0.0065 15 FE2 2py 0.0006 0.0011 -0.0015 0.0181 -0.0058 0.0195 0.0001 0.0298 0.0228 0.0127 16 FE2 2py 0.0043 0.0081 -0.0111 0.1456 -0.0470 0.1593 0.0010 0.2583 0.2050 0.1157 17 FE2 2py -0.0056 -0.0028 0.0039 -0.0385 0.0160 -0.0399 0.0015 -0.1583 -0.1520 -0.0866 18 FE2 2py 0.0101 -0.0473 0.0165 -0.3643 0.1289 -0.5169 -0.0298 -0.3797 -0.3815 -0.3869 19 FE2 2py 0.0277 0.0412 -0.0238 0.0628 -0.0274 -0.0079 -0.0096 -0.1098 0.0189 0.0150 20 FE2 3d2- -0.6188 -0.6167 -0.1801 0.0661 0.0246 -0.1047 0.0010 -0.1293 0.0380 0.2046 21 FE2 3d2- -0.1345 -0.1269 -0.0451 -0.0632 -0.0238 0.1019 -0.0008 0.1986 -0.0970 -0.3741 22 FE2 3d2- 0.0465 0.0011 -0.0233 -0.0521 -0.0064 0.1283 -0.0142 0.1169 0.0902 -0.1138 23 FE2 3d1- 0.1861 0.1845 -0.6157 0.0739 -0.0122 -0.0033 -0.0031 0.1062 -0.2081 -0.0694 24 FE2 3d1- 0.0338 0.0300 -0.1282 -0.0565 0.0161 0.0032 0.0050 -0.1810 0.4004 0.1630 25 FE2 3d1- -0.0252 -0.0860 0.0488 -0.2446 0.0716 -0.1960 -0.0247 -0.0185 -0.0824 -0.2540 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0096 0.0000 -0.0001 -0.0001 27 FE2 4f2- 0.0010 0.0008 0.0001 -0.0044 -0.0001 0.0030 0.0001 0.0090 -0.0001 -0.0048 28 FE2 4f1- -0.0003 0.0000 0.0005 -0.0008 -0.0019 0.0041 0.0002 -0.0074 0.0129 -0.0031 29 H23 1s -0.0380 0.0033 0.0430 -0.0380 -0.5274 -0.2294 -0.0058 0.1757 -0.1003 -0.0174 30 H23 1s -0.0776 0.0079 0.0677 -0.0970 -0.6510 -0.2729 -0.0161 0.1462 -0.0551 0.0093 31 O1 2py 0.0468 0.0095 0.0665 0.6288 -0.0523 -0.2232 -0.5513 -0.2008 0.0452 0.0145 32 O1 2py 0.0395 0.0086 0.0634 -0.3632 0.0453 0.1613 0.5211 0.2491 -0.1349 -0.0338 33 O1 2py -0.0408 0.0030 0.0433 -0.1752 0.0273 0.0749 0.3451 0.1958 -0.1620 0.0314 34 O1 3d2- 0.0010 -0.0002 0.0013 0.0126 0.0080 0.0032 0.0422 0.0592 -0.1106 -0.0125 35 O1 3d1- -0.0006 0.0007 -0.0007 0.0109 -0.0046 0.0075 -0.0049 -0.0026 0.0771 0.1499 36 O23 1s -0.0872 0.0104 0.0633 0.1927 -0.3414 -0.1406 -0.0015 1.1098 -0.0378 -0.0747 37 O23 1s 0.1358 -0.0317 -0.0818 -0.1502 0.2580 0.0403 -0.0071 0.2401 0.1104 -0.1451 38 O23 2px 0.0093 -0.0087 -0.1061 -0.7419 -0.4683 -0.0074 -0.9120 -0.0015 0.1047 -0.0520 39 O23 2px 0.0193 -0.0148 -0.1044 0.3648 0.0640 -0.1220 0.8516 -0.0941 0.0904 -0.0280 40 O23 2px 0.0315 -0.0067 -0.0336 0.2040 -0.0223 -0.0531 0.5459 0.0146 0.0916 -0.0291 41 O23 2py 0.1109 0.0051 -0.0495 0.0254 -0.9343 -0.4690 0.5261 -0.4220 0.2447 -0.0797 42 O23 2py 0.1138 -0.0067 -0.0530 -0.1261 0.2125 0.1222 -0.5012 0.3558 -0.0771 -0.0893 43 O23 2py -0.0286 -0.0095 0.0290 -0.0632 0.0422 0.0594 -0.3336 0.4465 -0.1701 -0.0022 44 O23 2pz -0.0251 -0.1808 0.0343 0.2751 -0.4838 1.0475 -0.0102 -0.1382 -0.0729 -0.2615 45 O23 2pz -0.0088 -0.1619 0.0218 -0.0800 0.2803 -0.5595 0.0136 0.1351 0.1444 0.0728 46 O23 2pz 0.0133 -0.1188 0.0073 -0.1933 0.2351 -0.2444 0.0149 0.1915 0.1781 0.0420 47 O23 3d2- -0.0030 0.0009 0.0044 0.0029 -0.0546 -0.0211 -0.0437 0.1263 -0.1815 0.0228 48 O23 3d1- -0.0023 0.0057 0.0002 0.0038 -0.0125 0.0128 0.0049 -0.0305 -0.0065 0.1273 49 O23 3d0 0.0011 0.0012 -0.0040 -0.0056 0.0341 0.0429 0.0002 0.0990 0.2164 -0.0349 50 O23 3d1+ -0.0006 0.0023 0.0010 -0.0118 -0.0010 -0.0023 -0.0109 -0.0149 -0.0934 -0.1004 51 O23 3d2+ 0.0029 -0.0007 -0.0012 0.0121 0.0427 0.0166 -0.0696 -0.0013 -0.0222 -0.0257 52 N12 1s 0.0104 -0.0139 -0.0084 0.0151 0.0060 -0.0234 -0.0002 0.0366 0.0127 -0.0315 53 N12 2px -0.0357 0.0427 0.0201 -0.0348 -0.0148 0.0473 0.0095 -0.0501 -0.0232 0.1282 54 N12 2px -0.0587 0.0561 0.0452 -0.0379 -0.0469 0.0479 -0.0158 -0.0171 -0.1693 0.2163 55 N12 2py -0.0576 0.0710 0.0422 -0.0531 -0.0370 0.0983 -0.0044 -0.1138 -0.0944 0.2111 56 N12 2py -0.1128 0.1311 0.0767 -0.0366 -0.0730 0.0863 0.0090 0.0956 -0.2210 0.4517 57 N12 2pz -0.0467 0.0559 0.0372 -0.0327 -0.0245 0.0635 0.0004 -0.0902 -0.0900 0.1588 58 N12 2pz -0.0883 0.1155 0.0560 -0.0238 -0.0986 0.1379 0.0006 0.0264 -0.1413 0.4371 59 N3 2py 0.0021 -0.0014 0.0036 0.0036 -0.0054 0.0080 0.0049 -0.0134 -0.0251 -0.0057 60 N3 2py -0.0058 0.0164 -0.0008 0.0103 0.0067 -0.0007 -0.0092 0.0631 0.0356 0.0358 61 N45 1s 0.0130 0.0158 -0.0145 0.0320 -0.0126 0.0231 0.0003 0.0302 0.0589 0.0326 62 N45 2px -0.0404 -0.0443 0.0382 -0.0674 0.0203 -0.0386 0.0096 -0.0402 -0.1268 -0.0911 63 N45 2px -0.0527 -0.0451 0.0492 -0.0129 0.0135 -0.0782 0.0099 -0.0173 -0.0915 -0.0049 64 N45 2py -0.0662 -0.0758 0.0693 -0.1171 0.0453 -0.0969 -0.0070 -0.0857 -0.2320 -0.1431 65 N45 2py -0.1025 -0.1168 0.1007 -0.0851 0.0199 -0.0638 -0.0098 0.1081 -0.1128 -0.1291 66 N45 2pz 0.0534 0.0587 -0.0563 0.0740 -0.0296 0.0692 0.0009 0.0725 0.1849 0.1059 67 N45 2pz 0.0739 0.1022 -0.0776 0.1996 -0.0509 0.1126 0.0149 -0.0599 0.1279 0.2002 68 N6 2py 0.0020 0.0007 0.0014 0.0004 0.0048 -0.0147 0.0057 -0.0084 -0.0066 0.0073 69 N6 2py -0.0049 -0.0182 0.0068 -0.0311 -0.0022 0.0376 -0.0017 0.0688 0.0199 -0.0624 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0048 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py -0.0380 0.0073 -0.0431 0.0313 0.0007 -0.0132 -0.0003 -0.0028 0.0002 -0.0312 2 FE1 2py -0.3571 0.0671 -0.4179 0.3122 0.0086 -0.1316 -0.0029 -0.0205 0.0025 -0.3417 3 FE1 2py 0.3075 -0.0654 0.4048 -0.3520 -0.0106 0.1557 0.0041 0.0405 -0.0020 0.4169 4 FE1 2py 0.4304 -0.2097 0.4791 0.2679 -0.5582 0.2202 0.0067 0.1673 0.0122 -0.4436 5 FE1 2py 0.1660 -0.1589 0.1262 0.0575 0.2900 -0.0576 -0.0023 -0.0318 -0.0012 -0.0147 6 FE1 3d2- -0.0629 -0.2970 0.0495 -0.0510 -0.0280 -0.0319 -0.0011 0.0052 0.0004 -0.1782 7 FE1 3d2- 0.0495 0.6369 -0.0754 0.0803 -0.0365 0.0438 0.0012 -0.0425 -0.0030 0.4277 8 FE1 3d2- -0.0263 0.0708 -0.0874 -0.0748 -0.0009 -0.0333 -0.0044 -0.0361 -0.0008 -0.3027 9 FE1 3d1- 0.2055 0.0162 -0.1552 0.0444 -0.0461 0.0339 0.0018 0.0304 0.0013 0.0988 10 FE1 3d1- -0.4534 0.0892 0.3098 -0.1479 -0.0597 -0.1272 -0.0066 -0.1237 -0.0064 -0.2193 11 FE1 3d1- -0.0416 -0.0074 -0.0326 -0.2158 0.1357 -0.0613 0.0044 0.1091 0.0042 0.3741 12 FE1 4f3- 0.0002 0.0000 0.0005 0.0003 0.0010 -0.0005 0.0145 0.0024 -0.0629 0.0001 13 FE1 4f2- 0.0035 0.0115 0.0047 -0.0308 -0.0141 -0.0116 -0.0011 -0.0306 -0.0020 0.0671 14 FE1 4f1- -0.0225 0.0007 0.0269 -0.0608 0.0024 -0.0350 -0.0028 -0.0527 -0.0029 -0.0719 15 FE2 2py 0.0079 -0.0475 0.0201 0.0242 -0.0110 0.0147 -0.0002 -0.0109 -0.0006 0.0123 16 FE2 2py 0.0721 -0.4420 0.1872 0.2343 -0.1065 0.1521 -0.0014 -0.1051 -0.0055 0.1331 17 FE2 2py -0.0591 0.3836 -0.1862 -0.2615 0.1115 -0.1746 0.0018 0.1328 0.0070 -0.1564 18 FE2 2py -0.1818 0.6241 -0.2465 0.1918 0.1781 -0.4722 0.0088 0.3410 0.0151 0.3401 19 FE2 2py -0.2024 0.1392 -0.1322 0.0048 0.0014 0.3476 0.0004 -0.1407 -0.0051 -0.0832 20 FE2 3d2- -0.0153 -0.2043 -0.3004 -0.0618 -0.0487 0.0318 0.0009 -0.0121 -0.0008 0.1011 21 FE2 3d2- 0.1210 0.4270 0.6311 0.1132 0.0798 -0.1885 -0.0040 0.0220 0.0010 -0.2354 22 FE2 3d2- -0.0406 -0.0345 0.1651 -0.0239 0.0091 0.0159 -0.0011 -0.0580 -0.0036 0.1879 23 FE2 3d1- 0.3733 0.1214 -0.1430 -0.0424 -0.0530 -0.0538 -0.0009 -0.0165 -0.0007 0.0518 24 FE2 3d1- -0.8155 -0.2843 0.2065 0.1184 0.1608 0.3118 0.0059 0.0580 0.0037 -0.1181 25 FE2 3d1- -0.0336 0.1377 0.1016 0.2211 0.1016 -0.1697 0.0002 -0.0292 -0.0021 0.2927 26 FE2 4f3- 0.0004 -0.0001 0.0003 0.0004 0.0000 0.0001 -0.0506 0.0028 -0.0180 0.0009 27 FE2 4f2- 0.0058 -0.0104 0.0002 0.0304 0.0015 0.0317 0.0018 0.0241 0.0018 0.0301 28 FE2 4f1- -0.0005 0.0171 -0.0101 -0.0376 -0.0100 -0.0159 -0.0015 -0.0289 -0.0018 -0.0066 29 H23 1s 0.0642 -0.1745 -0.0934 0.3819 0.0264 0.0770 0.0013 0.0350 0.0005 0.0519 30 H23 1s 0.0420 -0.1225 -0.0333 0.2340 -0.0490 -0.0083 0.0041 0.0895 0.0032 0.0464 31 O1 2py 0.0105 0.1620 0.1099 0.0614 0.0060 -0.0307 0.0302 -0.0621 0.0713 0.0170 32 O1 2py -0.0259 -0.2926 -0.1961 -0.1721 -0.0105 0.0489 -0.0552 0.1065 -0.1265 -0.0355 33 O1 2py 0.0003 -0.1722 -0.1209 -0.0949 -0.1139 -0.1119 0.0767 -0.0240 0.1549 0.1020 34 O1 3d2- -0.0027 -0.1847 -0.1645 -0.2539 -0.0973 -0.1367 0.2458 -0.3081 0.4858 0.1969 35 O1 3d1- 0.1436 -0.0206 -0.1745 -0.0223 0.0255 -0.1251 0.5096 0.0217 -0.2562 -0.6655 36 O23 1s 0.0643 0.0529 0.0741 -0.4957 0.4677 0.5187 0.0332 0.5827 0.0345 -0.0949 37 O23 1s 0.0641 -0.0545 0.0891 -0.1572 0.4380 0.6050 0.0431 0.7603 0.0461 -0.1837 38 O23 2px -0.0397 -0.1674 -0.0860 -0.1889 -0.0586 -0.0387 0.0539 -0.0485 0.1267 -0.0290 39 O23 2px 0.0422 0.0893 0.0872 0.5488 0.1213 0.1735 -0.0935 0.1534 -0.2210 0.0642 40 O23 2px 0.0251 0.0683 0.0757 0.1164 -0.0049 -0.0174 0.1375 0.0590 0.2752 -0.0252 41 O23 2py -0.0468 0.0621 0.0756 -0.1838 -0.0866 -0.1339 -0.0417 -0.1775 -0.0867 -0.0145 42 O23 2py 0.0184 -0.4703 -0.2473 0.5753 0.1856 0.4012 0.0809 0.4262 0.1585 0.0375 43 O23 2py 0.0549 -0.2068 -0.1155 0.0138 -0.2352 -0.2133 -0.0782 0.1122 -0.1568 0.1559 44 O23 2pz -0.0261 0.2509 -0.3285 0.0262 -0.0383 0.0340 0.0030 0.0238 0.0007 0.0942 45 O23 2pz 0.4558 -0.4739 0.5849 -0.0251 -0.0218 -0.0682 -0.0066 -0.0262 0.0004 -0.3407 46 O23 2pz 0.6369 -0.7131 0.8451 0.0569 -0.0675 0.0786 0.0010 -0.0041 -0.0002 0.2379 47 O23 3d2- 0.0702 -0.1566 -0.1422 0.6151 -0.0764 -0.1441 -0.2789 -0.5346 -0.5326 0.1495 48 O23 3d1- -0.3286 0.2281 -0.4610 -0.0026 0.2345 -0.2398 -0.5121 0.0570 0.2590 -0.2170 49 O23 3d0 -0.0677 0.1970 0.1856 -0.2555 -0.0516 -0.3001 -0.0407 -0.9961 -0.0559 -0.1672 50 O23 3d1+ -0.3549 0.1553 -0.0615 0.0281 0.1054 -0.0134 0.8848 -0.0082 -0.4521 0.6361 51 O23 3d2+ -0.0417 -0.1255 -0.1105 -0.6478 -0.0664 -0.0522 -0.4415 0.0792 -0.8718 0.1354 52 N12 1s -0.0573 0.0357 -0.0103 0.0113 -0.2421 0.0194 0.0010 0.0229 0.0010 -0.0088 53 N12 2px 0.1017 -0.0220 0.0307 -0.0081 0.3788 -0.0271 -0.0013 -0.0525 -0.0034 0.0392 54 N12 2px -0.1145 0.1525 0.0871 0.0046 -0.6618 0.0550 0.0530 0.1514 -0.0690 0.0601 55 N12 2py 0.1522 -0.0699 0.0735 -0.0189 0.6667 -0.0520 -0.0042 -0.0935 -0.0039 0.0189 56 N12 2py -0.2258 0.2737 0.1598 -0.0102 -1.1931 0.0882 -0.0201 0.1602 0.0518 -0.0930 57 N12 2pz 0.1117 -0.0668 0.0771 -0.0278 0.5458 -0.0486 -0.0033 -0.0749 -0.0034 0.0049 58 N12 2pz -0.1609 0.2278 0.1194 0.0468 -0.9995 0.0816 0.0025 0.0772 0.0050 -0.2505 59 N3 2py -0.0111 -0.0143 0.0085 -0.0006 0.0044 -0.0022 0.0004 -0.0014 -0.0004 -0.0225 60 N3 2py -0.0115 0.0067 0.0042 -0.0052 -0.0253 -0.0029 0.0239 -0.0474 -0.0459 -0.0987 61 N45 1s -0.0095 -0.0675 0.0370 0.0258 -0.0053 -0.2312 -0.0004 0.0795 0.0030 0.0390 62 N45 2px 0.0403 0.1638 -0.0299 -0.0276 0.0142 0.3293 -0.0010 -0.1293 -0.0049 -0.0696 63 N45 2px 0.1664 0.0550 0.0394 0.0208 -0.0410 -0.6663 -0.0819 0.3229 0.0034 0.0417 64 N45 2py 0.1072 0.2703 -0.0971 -0.0572 0.0185 0.5757 0.0000 -0.2282 -0.0089 -0.1005 65 N45 2py 0.2645 0.1063 0.1660 0.0562 -0.0465 -1.2829 0.0471 0.4851 0.0246 0.2196 66 N45 2pz -0.0956 -0.2241 0.1028 0.0575 -0.0087 -0.4847 0.0004 0.1921 0.0074 0.0793 67 N45 2pz -0.2004 -0.1504 -0.1662 -0.1076 -0.0083 0.9739 0.0018 -0.3189 -0.0116 -0.2982 68 N6 2py 0.0184 -0.0061 -0.0234 -0.0047 -0.0033 0.0070 -0.0004 -0.0038 0.0000 0.0093 69 N6 2py -0.0123 0.0123 0.0443 0.0093 0.0116 -0.0430 -0.0495 -0.0386 -0.0082 0.0705 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0107 -0.0547 0.0464 -0.0166 -0.0014 0.0056 -0.0014 -0.0014 0.0248 0.0135 2 FE1 2py 0.1156 -0.6234 0.5644 -0.1990 -0.0089 0.0681 -0.0167 -0.0172 0.3039 0.1976 3 FE1 2py -0.1507 0.7720 -0.7235 0.2723 0.0226 -0.0938 0.0232 0.0233 -0.4219 -0.3774 4 FE1 2py 0.0555 -0.1065 0.5177 -0.1072 -0.3127 0.1910 -0.0492 -0.0176 0.4917 1.5835 5 FE1 2py 0.0826 -0.0294 0.0778 0.0206 -0.0512 0.0065 -0.0056 0.0038 -0.0061 0.0725 6 FE1 3d2- 0.1224 0.1107 -0.0528 -0.0060 0.0046 -0.0007 0.0006 0.0036 -0.0556 0.1232 7 FE1 3d2- -0.3006 -0.3603 0.1619 -0.0176 0.0133 -0.0092 0.0009 -0.0102 0.1533 -0.5020 8 FE1 3d2- 0.1592 0.1646 -0.0494 0.0459 0.0929 -0.0346 0.0130 0.0045 -0.1515 0.1277 9 FE1 3d1- -0.0694 0.0467 -0.0503 0.0195 -0.0109 0.0098 -0.0026 -0.0004 0.0178 0.1984 10 FE1 3d1- 0.1685 -0.2418 0.1605 -0.0982 0.0655 -0.0411 0.0108 -0.0002 -0.0412 -0.8016 11 FE1 3d1- -0.0763 -0.1693 -0.0610 0.0229 0.1204 -0.0199 0.0030 0.0018 -0.0166 0.4929 12 FE1 4f3- 0.0004 -0.0087 -0.0047 0.0051 0.0095 0.0081 0.0606 0.9935 0.0538 -0.0001 13 FE1 4f2- -0.0835 -0.2178 0.2090 -0.0842 0.3564 -0.1671 0.0457 0.0397 -0.8313 0.1138 14 FE1 4f1- 0.0908 -0.6434 -0.6092 0.4084 -0.0608 0.0241 -0.0068 -0.0075 -0.0434 0.0397 15 FE2 2py 0.0221 -0.0181 -0.0313 -0.0623 0.0376 -0.0134 0.0034 -0.0014 0.0170 -0.0131 16 FE2 2py 0.2420 -0.1983 -0.3652 -0.7329 0.4451 -0.1595 0.0410 -0.0168 0.2089 -0.1937 17 FE2 2py -0.3006 0.2487 0.4473 0.9001 -0.5902 0.2101 -0.0538 0.0219 -0.2687 0.3425 18 FE2 2py 0.2724 0.0063 -0.3176 -0.2376 0.6504 -0.2039 0.0527 -0.0130 0.0774 -1.0888 19 FE2 2py 0.0656 0.0111 -0.0769 -0.0208 0.0227 -0.0059 0.0039 -0.0024 -0.0238 -0.0698 20 FE2 3d2- 0.2452 0.0118 0.0658 0.0774 -0.0432 0.0520 -0.0117 0.0037 -0.0473 -0.0692 21 FE2 3d2- -0.5814 -0.0699 -0.1768 -0.2587 0.1197 -0.1423 0.0328 -0.0116 0.1442 0.2370 22 FE2 3d2- 0.2883 0.0328 0.1024 0.0462 -0.1213 0.1258 -0.0338 0.0107 -0.0181 0.3447 23 FE2 3d1- 0.1407 -0.0310 -0.0318 -0.0751 0.0077 0.0145 -0.0028 -0.0005 0.0085 0.1093 24 FE2 3d1- -0.3286 0.1421 0.0981 0.2981 -0.0320 -0.0249 0.0043 0.0038 -0.0583 -0.4045 25 FE2 3d1- 0.2724 -0.0355 -0.0359 0.0577 0.1399 0.0055 -0.0037 0.0052 -0.0512 0.1115 26 FE2 4f3- 0.0016 -0.0007 0.0003 -0.0018 0.0089 -0.2198 -0.9713 0.0607 -0.0022 -0.0003 27 FE2 4f2- 0.1288 0.0689 0.1251 0.4282 0.4191 -0.6841 0.1560 -0.0244 0.2846 0.0671 28 FE2 4f1- 0.0419 -0.0719 -0.0175 -0.2555 -0.6885 -0.6325 0.1383 0.0104 -0.1194 -0.0363 29 H23 1s -0.1367 0.0582 -0.0591 0.0980 -0.0464 -0.0027 -0.0001 0.0036 -0.0589 0.0744 30 H23 1s -0.0768 0.1568 0.1409 -0.0180 0.1437 0.0630 -0.0128 -0.0066 0.1791 -0.3664 31 O1 2py -0.0938 -0.0283 0.0132 -0.0352 0.0367 -0.0159 -0.0052 0.0067 0.0596 0.0217 32 O1 2py 0.1891 0.0508 -0.0404 0.0773 -0.0858 0.0261 0.0055 -0.0040 -0.1402 -0.0705 33 O1 2py -0.2807 -0.0577 -0.0382 -0.0136 -0.0097 -0.0143 0.0257 -0.0352 -0.0180 -0.1619 34 O1 3d2- -0.5374 -0.0529 0.0099 -0.0032 0.0469 -0.0624 -0.0107 0.0231 0.1788 0.0265 35 O1 3d1- -0.1819 0.1157 -0.1328 -0.0393 0.1134 -0.0872 -0.0059 -0.0227 -0.0577 -0.1464 36 O23 1s 0.3406 0.5947 -0.0763 0.4890 -0.1812 0.0795 -0.0208 0.0157 -0.1930 0.3967 37 O23 1s 0.5616 0.7838 -0.0790 0.5772 -0.1840 0.0876 -0.0248 0.0110 -0.0873 0.6995 38 O23 2px 0.0991 -0.0620 -0.0002 -0.0542 -0.0095 -0.0023 -0.0136 0.0186 -0.0254 0.0200 39 O23 2px -0.2261 0.2690 0.0105 0.1892 0.0264 0.0283 0.0104 -0.0228 0.0800 0.1023 40 O23 2px 0.1564 0.1630 0.0363 0.0932 -0.0160 0.0586 0.0247 -0.0511 -0.0476 0.2733 41 O23 2py -0.0145 -0.1626 0.0228 -0.1682 0.0628 -0.0259 0.0148 -0.0153 0.0733 0.0700 42 O23 2py -0.0141 0.5657 -0.0546 0.4910 -0.1379 0.0897 -0.0328 0.0244 -0.1399 0.0538 43 O23 2py -0.2992 0.1688 -0.0343 0.1174 -0.0252 0.0386 -0.0283 0.0439 -0.1082 0.1106 44 O23 2pz 0.0488 -0.0690 0.0612 0.1125 0.0538 0.0024 -0.0008 0.0023 -0.0452 -0.3026 45 O23 2pz -0.1207 0.2152 -0.1440 -0.2913 -0.2508 0.0615 -0.0144 -0.0071 0.1789 1.3915 46 O23 2pz 0.0428 -0.2025 0.3948 0.1279 -0.2380 0.1231 -0.0429 0.0135 0.0912 1.3027 47 O23 3d2- -0.3582 0.2199 -0.1174 0.2938 -0.1414 -0.0120 0.0245 -0.0268 -0.1096 0.1406 48 O23 3d1- -0.0500 0.4224 -0.6471 -0.3615 0.2228 -0.1362 0.0583 0.0277 -0.0442 0.6583 49 O23 3d0 0.5405 0.2378 0.1053 0.0622 0.0433 0.0772 -0.0163 0.0019 -0.0056 0.0183 50 O23 3d1+ 0.1826 0.1090 -0.2186 -0.1642 -0.0037 0.0038 -0.0450 -0.0456 0.0356 0.5518 51 O23 3d2+ -0.4130 -0.1897 0.0844 -0.1715 0.1329 -0.0468 0.0500 -0.0740 0.2651 -0.0491 52 N12 1s -0.0005 0.0439 -0.0382 0.0121 -0.0052 -0.0030 0.0007 0.0011 -0.0193 -0.0197 53 N12 2px -0.0211 -0.0994 0.0837 -0.0250 0.0034 0.0042 0.0000 -0.0004 0.0458 0.0540 54 N12 2px -0.0537 -0.0367 0.0234 -0.0272 -0.0156 0.0199 -0.0039 0.0365 0.0723 0.0744 55 N12 2py 0.0022 -0.1763 0.1602 -0.0540 0.0009 0.0134 -0.0040 -0.0071 0.0939 0.1604 56 N12 2py 0.0106 0.0386 0.0170 0.0136 -0.0313 0.0201 -0.0062 -0.0188 0.0121 -0.1187 57 N12 2pz 0.0119 -0.1380 0.1110 -0.0394 0.0066 0.0044 -0.0013 -0.0039 0.0579 0.1013 58 N12 2pz 0.0348 0.0526 0.0029 0.0036 -0.0457 0.0124 -0.0015 -0.0036 0.0431 0.0061 59 N3 2py 0.0176 -0.0010 0.0059 -0.0049 -0.0025 0.0032 0.0000 0.0012 0.0074 0.0185 60 N3 2py 0.0506 0.0529 -0.0156 0.0294 -0.0010 -0.0070 0.0038 0.0239 -0.0512 -0.1401 61 N45 1s 0.0177 0.0062 0.0153 0.0348 -0.0148 0.0039 -0.0012 0.0005 -0.0117 -0.0120 62 N45 2px -0.0650 -0.0222 -0.0455 -0.0809 0.0423 -0.0177 0.0020 -0.0032 0.0301 0.0051 63 N45 2px -0.0575 -0.0063 -0.0322 -0.0454 0.0791 -0.0459 -0.0200 -0.0032 0.0307 -0.1715 64 N45 2py -0.0430 -0.0399 -0.0803 -0.1509 0.0903 -0.0316 0.0094 -0.0030 0.0529 -0.0302 65 N45 2py 0.1177 0.0200 -0.0313 -0.0164 0.0688 -0.0180 0.0259 -0.0037 0.0048 -0.0370 66 N45 2pz 0.0186 0.0370 0.0579 0.1184 -0.0523 0.0199 -0.0049 0.0028 -0.0393 0.0057 67 N45 2pz -0.1946 0.0274 0.0332 0.0436 -0.0996 0.0353 -0.0060 0.0001 -0.0228 0.1316 68 N6 2py 0.0347 -0.0011 -0.0011 -0.0061 0.0091 -0.0016 -0.0008 -0.0009 0.0007 -0.0212 69 N6 2py 0.1071 0.0146 0.0093 0.0273 -0.0310 0.0177 -0.0248 0.0049 -0.0235 0.1244 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0013 -0.0045 -0.0029 0.0032 0.0003 -0.0010 -0.0018 0.0020 0.0016 -0.0009 2 FE1 2py 0.0034 -0.0606 -0.0408 0.0356 -0.0334 -0.0406 -0.0527 0.0619 0.0484 0.0193 3 FE1 2py -0.0067 0.0995 0.1393 -0.0465 0.0513 0.0822 0.1045 -0.1280 -0.0998 -0.0223 4 FE1 2py 0.1803 0.4196 -1.7889 -0.2480 -0.0300 -0.4914 -0.0235 0.1971 0.1080 -0.1763 5 FE1 2py -0.0385 -0.0778 0.1031 0.0535 -0.0581 -0.1320 0.0406 -0.0285 -0.0319 0.0648 6 FE1 3d2- 0.0436 -0.0100 0.0092 -0.0420 0.0185 -0.0851 0.0180 -0.0172 -0.0190 0.0195 7 FE1 3d2- -0.2194 -0.0516 0.0855 0.2386 -0.0681 0.3511 -0.1131 0.1053 0.1115 -0.0558 8 FE1 3d2- 0.6918 -0.1521 0.6401 -0.4165 0.2481 -1.0624 0.2748 -0.2969 -0.3051 -0.0079 9 FE1 3d1- 0.0992 0.0505 -0.0679 -0.0497 -0.0060 0.0587 0.0104 -0.0152 -0.0115 -0.0242 10 FE1 3d1- -0.4281 -0.3602 0.4229 0.3204 0.0087 -0.2073 -0.1185 0.1354 0.1137 0.1111 11 FE1 3d1- 0.5055 0.0774 0.9918 -0.1001 -0.0143 1.2768 0.1524 -0.4093 -0.2673 0.2457 12 FE1 4f3- -0.0002 -0.0013 0.0007 -0.0002 -0.0019 0.0015 0.0175 -0.0036 0.0194 0.0025 13 FE1 4f2- 0.0141 0.0589 -0.1278 -0.0357 -0.0368 0.0065 0.0002 0.0084 0.0031 0.0020 14 FE1 4f1- 0.0168 0.0750 -0.0676 -0.0641 0.0137 -0.0395 0.0062 0.0020 0.0000 -0.0064 15 FE2 2py 0.0093 -0.0029 0.0056 -0.0004 0.0001 0.0014 -0.0017 0.0013 0.0014 -0.0032 16 FE2 2py 0.1763 -0.0503 0.0572 -0.0250 -0.0243 0.0756 -0.0417 0.0283 0.0224 0.0876 17 FE2 2py -0.3262 0.0534 -0.1412 0.0861 0.0436 -0.1477 0.0879 -0.0593 -0.0496 -0.1550 18 FE2 2py 1.3901 0.7018 0.9302 -0.9610 -0.2677 0.5489 -0.0808 -0.1049 -0.0714 0.4516 19 FE2 2py -0.0404 -0.1785 -0.0454 0.0486 -0.0975 0.1493 0.0652 -0.1138 -0.1371 0.3851 20 FE2 3d2- 0.1021 -0.0132 -0.0336 -0.0244 0.0968 0.0590 0.0139 -0.0269 -0.0189 0.0094 21 FE2 3d2- -0.4421 -0.0487 0.1226 0.1753 -0.3673 -0.2265 -0.0799 0.1323 0.0991 0.0039 22 FE2 3d2- 0.3800 -0.2785 -0.5667 -0.2248 1.2838 0.6788 0.2513 -0.3388 -0.2470 -0.4185 23 FE2 3d1- -0.2282 -0.0573 0.0216 0.0186 0.0349 0.0513 -0.0152 0.0059 0.0087 0.0304 24 FE2 3d1- 0.8998 0.3827 -0.0920 -0.1964 -0.1297 -0.2035 0.1146 -0.0897 -0.0915 -0.1228 25 FE2 3d1- -0.4425 0.2802 0.9988 -0.8305 0.5442 1.2612 -0.3185 0.1059 0.1777 -0.1308 26 FE2 4f3- -0.0003 0.0001 -0.0011 0.0002 -0.0003 0.0000 -0.0083 0.0077 -0.0162 0.0018 27 FE2 4f2- -0.0824 -0.0812 -0.0365 0.0632 0.0453 -0.0100 0.0094 -0.0071 -0.0057 0.0008 28 FE2 4f1- 0.0522 0.0833 0.0070 -0.0726 0.0132 0.0204 0.0017 -0.0075 -0.0040 0.0000 29 H23 1s -0.0186 1.3926 0.1302 1.1201 0.3607 -0.0760 0.3452 -0.3380 -0.2840 0.0840 30 H23 1s -0.7821 1.0715 -0.9499 -2.6716 -0.4825 -0.1596 0.6194 -0.6904 -0.6195 -0.5473 31 O1 2py 0.0696 0.0507 0.0014 -0.0972 0.2771 -0.0385 -0.1142 -0.0506 0.1186 -0.2299 32 O1 2py -0.2069 -0.1786 0.0413 0.3390 -0.7115 0.1034 0.2864 0.0968 -0.3057 0.6750 33 O1 2py -0.3996 0.1375 0.0707 0.3157 0.0503 0.0262 -0.4177 -0.1925 0.5411 -0.7269 34 O1 3d2- 0.1083 0.0815 -0.0636 -0.1015 -0.0524 0.0282 -0.0214 0.0789 0.0150 -0.0071 35 O1 3d1- 0.0482 0.0085 0.0462 -0.0192 0.0377 0.1023 0.0216 -0.0159 0.0338 -0.0045 36 O23 1s 1.2631 0.3396 -0.3433 -0.2778 -0.0100 0.1837 -0.6401 0.7028 0.6014 -0.0793 37 O23 1s 2.0152 0.6858 -0.6565 -0.3262 -0.0591 0.4111 -1.4669 1.6266 1.3947 -0.1012 38 O23 2px -0.0664 -0.3391 0.1161 0.3785 -0.2282 0.0308 -0.1941 -0.1073 0.1494 0.2754 39 O23 2px 0.4464 1.3741 -0.5143 -1.1886 0.6579 -0.1296 0.5847 0.1316 -0.4684 -0.8598 40 O23 2px 0.5207 0.1265 -0.2385 -0.4831 0.1333 -0.1940 -0.0926 -1.1814 0.0452 0.5364 41 O23 2py 0.0378 -0.4765 0.2655 0.4397 0.2372 0.0295 -0.1637 0.3434 0.1628 -0.0434 42 O23 2py 0.3309 2.0049 -0.9556 -1.3307 -0.4714 -0.1309 0.6413 -1.0757 -0.6174 0.0245 43 O23 2py 0.1442 0.5209 -0.0151 -0.2871 0.7107 -0.1730 0.4567 0.1755 -0.4420 -0.9710 44 O23 2pz 0.2115 0.1557 0.5463 -0.1266 -0.0538 0.0393 -0.0596 0.0163 0.0302 -0.0420 45 O23 2pz -0.7528 -0.4123 -1.8898 0.3869 0.1359 -0.2510 0.1780 -0.0162 -0.0763 0.0637 46 O23 2pz -0.2921 0.3706 0.6487 -0.2177 0.6239 1.0192 -0.2311 0.1336 0.2665 -0.8418 47 O23 3d2- 0.4897 -0.5908 -0.1000 -0.3496 -0.1988 0.0519 -0.1278 0.0723 0.1012 0.0402 48 O23 3d1- -0.2243 0.0288 -0.0548 -0.0399 -0.0057 -0.0289 -0.0317 0.0168 -0.0257 -0.0439 49 O23 3d0 0.1132 0.6096 -0.0794 0.1150 -0.0524 -0.0057 0.1067 -0.1083 -0.0970 0.1181 50 O23 3d1+ -0.1833 0.0011 -0.0783 -0.0018 -0.0502 -0.1290 0.0534 -0.0022 0.0637 -0.0161 51 O23 3d2+ -0.1599 0.4321 -0.0273 0.0863 0.0368 -0.0017 -0.0154 -0.0628 0.0272 -0.0127 52 N12 1s -0.0339 0.0033 0.0004 0.0226 -0.0196 0.0175 -0.0105 0.0016 -0.0003 0.0003 53 N12 2px 0.0649 -0.0179 0.1683 -0.0762 0.1494 -0.4593 -0.4869 -0.3329 -0.3739 0.2129 54 N12 2px -0.1337 0.0962 -0.2618 0.0755 -0.0351 0.1334 -0.5360 -0.0910 -0.2447 0.2741 55 N12 2py 0.1077 0.0280 -0.1146 -0.0560 0.0910 -0.1445 0.2402 0.3115 0.3137 0.1937 56 N12 2py -0.1919 0.0618 -0.3929 0.0918 0.0648 -0.0495 0.0490 0.4178 0.4552 0.1183 57 N12 2pz 0.0939 -0.0876 0.2633 0.0549 -0.1631 0.4892 0.1351 -0.2880 -0.2389 -0.3612 58 N12 2pz -0.1581 -0.0066 -0.2571 0.0629 -0.1629 -0.1145 -0.0157 0.0494 0.0193 -0.4587 59 N3 2py -0.0122 0.0488 -0.2710 0.0600 -0.0851 0.1921 -0.4681 0.0229 -0.0162 -0.1554 60 N3 2py 0.0093 -0.0213 -0.0491 0.0043 0.0710 -0.2351 -0.3560 0.0558 -0.0501 -0.2512 61 N45 1s -0.0283 0.0045 0.0070 0.0225 -0.0285 -0.0089 0.0024 -0.0015 0.0041 -0.0129 62 N45 2px 0.0312 -0.0706 -0.1264 -0.0003 0.2848 0.1656 0.0822 -0.5704 0.3979 0.3197 63 N45 2px 0.0409 0.1272 0.1371 0.0492 -0.3631 -0.1974 -0.0014 -0.2901 0.4373 0.4304 64 N45 2py 0.1270 0.0413 0.0644 -0.0935 0.0926 0.1251 -0.1269 0.3430 -0.1887 0.2290 65 N45 2py -0.1105 0.1829 0.3774 -0.1941 -0.1480 0.1076 -0.2851 0.4152 -0.0061 0.2008 66 N45 2pz -0.0670 0.1618 0.2130 -0.2242 0.1652 0.3198 -0.2138 0.1328 0.1642 0.4639 67 N45 2pz -0.0103 -0.0959 -0.2292 0.1623 -0.0493 -0.2458 0.0174 -0.0245 -0.0475 0.5925 68 N6 2py 0.0398 0.0779 0.1314 -0.0380 -0.2251 -0.1240 -0.1087 -0.0779 0.4304 -0.1937 69 N6 2py -0.0820 -0.0284 0.0658 -0.1309 0.2269 0.1841 -0.0456 -0.1055 0.3212 -0.3079 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0006 -0.0051 -0.0024 -0.0088 -0.0056 -0.0048 0.0060 -0.0169 -0.0279 -0.0182 2 FE1 2py 0.0117 0.1246 0.0283 0.2030 0.0575 0.0267 -0.0001 0.0075 0.0031 0.0102 3 FE1 2py -0.0199 -0.2378 -0.0505 -0.4725 -0.1301 -0.0650 0.0075 -0.0287 -0.0333 -0.0490 4 FE1 2py 0.1030 0.9111 0.6838 2.3207 0.9188 0.0923 0.0488 0.2360 0.0333 0.4854 5 FE1 2py 0.0858 0.6570 0.1360 0.5288 0.4938 -0.4197 -0.2422 -0.1418 0.5071 -0.2933 6 FE1 3d2- -0.0088 -0.0287 -0.0112 0.0323 -0.0409 -0.0648 -0.0016 0.0081 0.0168 -0.0018 7 FE1 3d2- 0.0479 0.1722 0.0387 -0.1958 0.2267 0.3880 0.0126 -0.0351 -0.0994 0.0092 8 FE1 3d2- -0.1221 -0.4584 0.1065 0.0741 -1.8980 -2.4988 0.0033 -0.1258 0.1261 -0.1897 9 FE1 3d1- -0.0027 -0.0256 -0.0042 -0.0117 0.0229 0.0406 -0.0085 -0.0042 0.0205 -0.0075 10 FE1 3d1- 0.0201 0.1650 0.0150 0.0157 -0.1663 -0.1865 0.0478 0.0159 -0.1294 0.0294 11 FE1 3d1- 0.0191 -0.1168 -0.5992 -2.1704 1.1915 1.0280 -0.0582 0.2193 0.3375 -0.3552 12 FE1 4f3- 0.0261 -0.0055 -0.0019 0.0020 -0.0018 -0.0010 -0.0205 0.0049 -0.0051 0.0017 13 FE1 4f2- -0.0078 -0.0113 -0.0148 0.0709 0.0150 0.0109 -0.0035 -0.0114 -0.0016 0.0056 14 FE1 4f1- 0.0010 0.0085 0.0029 0.0464 -0.0046 0.0041 0.0060 0.0184 -0.0038 0.0108 15 FE2 2py 0.0010 0.0053 0.0101 0.0024 0.0096 -0.0030 0.0014 -0.0237 -0.0256 -0.0012 16 FE2 2py -0.0314 -0.0795 -0.2075 -0.0385 -0.0796 0.0025 0.0000 0.0092 0.0025 -0.0098 17 FE2 2py 0.0607 0.1412 0.4563 0.0791 0.1839 -0.0015 0.0035 -0.0412 -0.0311 0.0316 18 FE2 2py -0.2529 -0.6683 -1.9381 -0.8787 -0.9700 -0.2727 0.0434 0.3141 0.0686 -0.3519 19 FE2 2py -0.1814 -0.5173 -0.5763 -0.1247 -0.2801 -0.5240 0.0021 -0.2955 0.0044 0.3396 20 FE2 3d2- 0.0010 0.0327 -0.0219 0.0111 0.0617 -0.0529 -0.0013 0.0043 0.0122 0.0120 21 FE2 3d2- -0.0087 -0.1605 0.1142 -0.0357 -0.3315 0.3073 0.0078 -0.0142 -0.0705 -0.0675 22 FE2 3d2- 0.0139 0.3043 -0.1785 0.0400 2.4375 -1.4902 -0.0521 -0.3648 0.0563 0.2628 23 FE2 3d1- -0.0077 -0.0154 -0.0287 -0.0038 0.0315 -0.0158 0.0026 0.0052 -0.0102 -0.0167 24 FE2 3d1- 0.0439 0.1128 0.1424 -0.0048 -0.1846 0.0456 -0.0147 -0.0127 0.0766 0.0905 25 FE2 3d1- -0.1682 -0.0832 -2.0774 -0.7436 1.1031 -0.5449 -0.0587 -0.3321 -0.2144 -0.5894 26 FE2 4f3- 0.0220 -0.0043 -0.0009 0.0004 -0.0010 -0.0004 0.0173 -0.0044 0.0064 -0.0014 27 FE2 4f2- 0.0012 -0.0203 0.0492 -0.0058 0.0149 0.0049 0.0041 0.0122 -0.0002 0.0082 28 FE2 4f1- -0.0010 0.0039 -0.0304 -0.0054 -0.0063 0.0044 0.0029 0.0159 0.0010 -0.0060 29 H23 1s -0.0143 -0.1868 0.0449 -0.1004 0.1142 -0.6716 -0.2328 -0.2796 0.5422 0.0751 30 H23 1s 0.0694 0.2726 0.5868 -0.3200 -0.0614 0.8350 1.0660 1.2676 -2.2826 -0.2365 31 O1 2py 0.2098 -0.0729 -0.0419 0.0470 -0.0568 0.0290 -0.0084 -0.0324 0.0093 -0.0039 32 O1 2py -0.5530 0.2003 0.2095 -0.2467 0.1753 0.0600 0.0435 0.1788 -0.0158 0.0240 33 O1 2py 1.5188 -0.3913 0.5105 -0.5478 -0.4567 2.2141 0.0249 0.0357 -0.2542 -0.0827 34 O1 3d2- -0.1177 0.0381 -0.1348 0.1465 0.0113 -0.0929 -0.0108 -0.0285 0.0021 -0.0017 35 O1 3d1- -0.0014 0.0121 -0.0775 -0.0694 0.1241 0.0124 -0.0473 0.0019 -0.0185 0.0066 36 O23 1s -0.0964 0.0846 -1.1401 1.1901 -0.2402 0.5736 -0.0644 -0.0350 0.0132 -0.0282 37 O23 1s -0.2323 0.1915 -2.7313 2.9027 -0.5142 1.2125 -0.3131 -0.3026 0.3078 -0.0513 38 O23 2px 0.3201 -0.0077 -0.0233 -0.0186 0.0411 0.0195 0.0250 0.0425 -0.0280 -0.0034 39 O23 2px -0.8840 0.0076 -0.0719 0.2710 -0.1200 -0.2916 -0.0670 -0.1612 0.0376 0.0063 40 O23 2px 2.1843 -0.2015 -0.3457 0.2765 0.4021 -2.0677 0.5715 0.7656 -0.9845 -0.0399 41 O23 2py -0.1910 0.0178 -0.0343 0.0369 -0.0472 0.1322 0.0047 0.0146 -0.0321 -0.0110 42 O23 2py 0.5024 -0.0675 0.0384 0.0514 0.1582 -0.5036 0.0327 0.0586 0.0502 0.0493 43 O23 2py -1.1935 0.1112 1.1151 -0.8510 -0.2552 1.1756 1.1146 1.4193 -2.3154 -0.2077 44 O23 2pz 0.0758 0.4290 -0.0664 -0.1674 -0.0682 -0.0439 -0.0025 0.0027 0.0127 -0.0290 45 O23 2pz -0.2077 -1.2285 0.5013 0.9486 0.4265 0.2241 0.0131 -0.0280 -0.0466 0.2043 46 O23 2pz 0.7556 4.1111 0.5333 -0.0149 3.6893 0.5778 -0.1847 -0.0231 0.3090 0.0473 47 O23 3d2- 0.0930 0.0281 -0.0559 0.0588 -0.0036 0.1107 -0.0031 0.0158 0.0239 0.0065 48 O23 3d1- 0.0275 0.1428 0.0811 0.0995 0.1254 0.0170 0.0365 -0.0142 0.0327 -0.0057 49 O23 3d0 -0.0026 0.0019 -0.0164 0.0001 -0.0045 0.0975 -0.0051 0.0607 0.0584 0.0178 50 O23 3d1+ 0.0126 0.0674 0.1372 0.1405 -0.0737 -0.0070 -0.0840 0.0309 -0.0081 0.0023 51 O23 3d2+ 0.1518 -0.0250 -0.1530 0.1452 0.0167 -0.1845 -0.0097 -0.0439 -0.0070 -0.0070 52 N12 1s -0.0064 -0.0205 -0.0316 -0.0857 0.0057 -0.0367 0.2927 -0.1777 -1.0596 0.6615 53 N12 2px -0.2329 -0.0614 -0.1030 0.0114 0.2944 0.1981 -0.6006 -0.2063 -0.2175 -0.0046 54 N12 2px -0.3059 0.0530 -0.1731 -0.0471 0.8128 0.9071 0.9174 0.3639 0.2059 0.1015 55 N12 2py 0.1409 0.0863 -0.0531 -0.4847 0.0084 -0.1768 0.2938 -0.2230 -0.0008 -0.0163 56 N12 2py 0.2169 0.3202 0.0216 0.0831 0.1991 0.0654 -0.3513 0.3402 -0.2265 0.2317 57 N12 2pz -0.0145 -0.1167 0.1303 0.3825 -0.2105 -0.0567 0.1461 0.3818 -0.1059 0.2066 58 N12 2pz -0.0310 -0.1873 0.2298 0.9826 -0.6706 -0.1993 -0.1228 -0.5943 -0.1176 -0.1209 59 N3 2py -0.1003 0.1511 0.0978 -0.3183 -0.2312 -0.2565 -0.2852 0.2716 -0.0090 0.0512 60 N3 2py -0.1341 0.2016 0.1994 0.0389 -0.5850 -0.7200 0.4013 -0.4770 0.0186 -0.0686 61 N45 1s 0.0058 0.0342 0.0638 0.0308 0.0363 -0.0299 0.0788 0.0539 -0.5932 -1.2419 62 N45 2px -0.3239 0.2559 0.0891 0.0735 -0.3014 0.0756 0.3701 -0.5231 0.0581 -0.1354 63 N45 2px -0.3167 0.2113 0.1622 0.0713 -0.9713 0.5154 -0.5111 0.9409 -0.1292 0.0936 64 N45 2py 0.1868 -0.2516 0.5039 0.1227 0.1313 -0.1612 -0.2752 -0.0187 -0.1563 -0.0822 65 N45 2py 0.1226 -0.3725 -0.0980 -0.0245 -0.2149 0.0473 0.4103 0.0820 0.1419 -0.1621 66 N45 2pz -0.0280 -0.1624 0.4472 0.1623 -0.1264 -0.0120 -0.1128 -0.4633 -0.0058 0.1524 67 N45 2pz 0.0031 -0.2090 0.9667 0.3149 -0.5104 -0.0175 0.1717 0.7059 0.1232 0.0746 68 N6 2py -0.2222 -0.2586 0.2022 -0.0140 0.3331 -0.1234 0.3025 0.2361 0.1712 0.0082 69 N6 2py -0.2514 -0.2880 -0.1566 -0.0849 0.7300 -0.4193 -0.4593 -0.4633 -0.2668 -0.0535 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0213 0.0383 -0.0249 -0.0607 0.0839 0.0941 -0.5263 0.9990 -0.5119 2 FE1 2py -0.0010 0.0043 -0.0046 -0.0179 0.0169 0.0627 -0.3568 0.6822 -0.3711 3 FE1 2py -0.0261 0.0397 -0.0203 -0.0334 0.0755 -0.0396 0.2038 -0.3964 0.2594 4 FE1 2py 0.0300 0.0292 0.0830 0.2733 -0.5775 -0.6717 -0.1062 0.2307 -0.6188 5 FE1 2py 0.0815 -0.1651 0.0253 0.0336 0.0813 2.0639 1.4556 -0.5923 -2.5371 6 FE1 3d2- -0.0006 -0.0012 0.0006 0.0054 -0.0027 0.0021 0.0023 -0.0012 -0.0027 7 FE1 3d2- 0.0147 -0.0159 0.0210 -0.0478 0.0192 -0.0060 -0.0084 0.0146 0.0139 8 FE1 3d2- -0.3145 0.6007 -1.3289 0.4689 0.3170 -0.5828 -0.2906 0.0372 0.6590 9 FE1 3d1- -0.0025 0.0008 0.0040 0.0003 -0.0030 0.0038 -0.0007 -0.0035 -0.0028 10 FE1 3d1- 0.0219 -0.0143 -0.0638 0.0054 0.0339 -0.0113 0.0003 0.0306 0.0265 11 FE1 3d1- -0.1558 0.0468 1.1507 -0.7026 0.3847 -0.2861 -0.1393 0.0500 0.6227 12 FE1 4f3- 0.0150 0.0097 0.0004 0.0001 -0.0004 0.0003 -0.0008 0.0002 0.0011 13 FE1 4f2- 0.0050 -0.0071 -0.0081 0.0029 -0.0051 -0.0009 -0.0040 0.0010 0.0013 14 FE1 4f1- 0.0017 -0.0010 0.0094 -0.0030 0.0014 -0.0024 -0.0012 -0.0017 -0.0010 15 FE2 2py -0.0129 0.0272 0.0128 0.0922 0.0134 0.0961 0.9075 0.7076 0.4641 16 FE2 2py -0.0043 0.0065 0.0030 0.0212 -0.0003 0.0660 0.6165 0.4849 0.3388 17 FE2 2py -0.0067 0.0210 0.0102 0.0705 0.0225 -0.0448 -0.3524 -0.2842 -0.2415 18 FE2 2py -0.1496 0.1858 -0.0155 -0.5581 -0.1400 -0.6007 0.2276 0.1822 0.5607 19 FE2 2py -0.1066 0.0955 -0.1036 -0.0644 -0.0187 1.8279 -1.5849 0.2427 2.6238 20 FE2 3d2- -0.0021 0.0009 0.0022 -0.0055 0.0027 0.0008 -0.0030 0.0003 0.0038 21 FE2 3d2- 0.0230 -0.0254 -0.0270 0.0351 -0.0288 0.0038 0.0145 0.0067 -0.0187 22 FE2 3d2- -0.3697 0.5737 1.1095 -0.1370 0.6081 -0.5325 0.3249 -0.1466 -0.6770 23 FE2 3d1- 0.0032 -0.0041 0.0060 0.0040 0.0037 -0.0014 0.0015 0.0024 -0.0055 24 FE2 3d1- -0.0175 0.0237 -0.0683 -0.0177 -0.0277 -0.0027 -0.0124 -0.0211 0.0341 25 FE2 3d1- -0.1533 0.1209 1.0153 -0.7171 0.3368 0.2977 -0.1577 0.0328 0.6714 26 FE2 4f3- 0.0168 0.0094 0.0000 -0.0004 -0.0004 -0.0002 -0.0004 0.0001 0.0007 27 FE2 4f2- -0.0015 0.0033 -0.0066 0.0020 -0.0004 0.0010 -0.0038 0.0008 0.0014 28 FE2 4f1- 0.0003 0.0000 -0.0047 0.0028 -0.0011 -0.0011 0.0016 -0.0011 0.0022 29 H23 1s 0.2754 -0.5565 0.0369 0.1348 0.1997 0.0908 -0.0465 -0.0291 0.0444 30 H23 1s -1.5649 3.0506 -0.1780 -0.6981 -1.1635 -1.8433 0.2084 -0.0808 -0.2366 31 O1 2py 0.0028 -0.0088 -0.0058 -0.0029 -0.0102 -0.0175 -0.0009 0.0026 0.0031 32 O1 2py -0.0414 -0.0003 0.0375 0.0185 0.0616 0.1512 0.0020 -0.0270 -0.0125 33 O1 2py 0.5776 -0.0682 0.0596 -0.2203 -0.5298 -1.0236 0.0127 0.1086 -0.0025 34 O1 3d2- -0.0184 -0.0170 -0.0045 -0.0001 -0.0059 0.0252 0.0013 0.0059 -0.0010 35 O1 3d1- -0.0059 0.0047 0.0430 -0.0134 0.0078 -0.0011 0.0098 -0.0019 0.0024 36 O23 1s 0.1995 -0.3391 0.0281 -0.1141 -0.2928 0.3703 -0.0052 0.0379 0.0166 37 O23 1s 0.7972 -1.4169 0.1244 -0.2295 -0.7585 1.3073 -0.0321 0.2172 0.0484 38 O23 2px -0.0001 -0.0002 0.0082 0.0064 0.0178 0.0236 0.0061 0.0226 -0.0054 39 O23 2px -0.1330 0.0959 -0.0547 -0.0612 -0.1736 -0.2390 -0.0070 -0.0496 0.0051 40 O23 2px -0.4157 2.4678 -0.1026 -0.1505 -0.0109 -1.7538 0.1331 -0.0001 -0.1110 41 O23 2py 0.0168 -0.0205 0.0022 0.0061 0.0117 0.0058 0.0083 0.0448 -0.0034 42 O23 2py -0.1393 0.3068 -0.0106 -0.0843 -0.1815 -0.1075 -0.0089 -0.1415 -0.0103 43 O23 2py -1.8362 2.6485 -0.1474 -0.5671 -1.0640 -5.1135 0.2752 0.2177 -0.2498 44 O23 2pz -0.0001 -0.0093 -0.0450 -0.0493 0.0204 0.0044 -0.0068 0.0037 0.0180 45 O23 2pz 0.0099 0.0336 0.2904 0.3991 -0.1999 -0.0110 -0.0727 0.0033 -0.1748 46 O23 2pz 0.1278 -0.3738 0.8544 -1.4564 0.8331 -0.0464 1.2296 -0.3497 -2.4245 47 O23 3d2- 0.0195 0.0123 0.0041 -0.0038 -0.0054 0.0200 0.0001 -0.0064 0.0029 48 O23 3d1- 0.0110 -0.0186 0.0087 0.0005 0.0008 -0.0035 0.0284 -0.0119 -0.0390 49 O23 3d0 0.0279 -0.0541 0.0153 -0.0100 -0.0225 -0.0026 -0.0016 0.0018 0.0051 50 O23 3d1+ 0.0065 -0.0125 -0.0438 0.0181 -0.0067 -0.0004 0.0036 -0.0045 -0.0238 51 O23 3d2+ 0.0395 0.0202 -0.0047 -0.0021 -0.0043 0.0186 0.0009 0.0105 -0.0012 52 N12 1s 0.4018 -0.4955 -0.1475 0.1022 -0.0690 0.1633 0.1250 -0.0660 -0.2337 53 N12 2px 0.4002 0.2604 -0.3829 0.0587 0.0619 -0.0359 -0.0067 -0.0068 -0.0009 54 N12 2px -0.6659 -0.5767 1.1661 -0.2492 -0.2076 0.0365 -0.0417 0.0806 0.0253 55 N12 2py -0.1957 -0.1808 0.0114 0.1944 -0.5028 0.0991 0.0346 0.0064 -0.1206 56 N12 2py 0.4294 0.2262 -0.0662 -0.4024 1.0531 -0.6890 -0.2680 0.0940 0.5383 57 N12 2pz 0.0674 -0.1125 0.2808 -0.2277 0.5048 0.0829 0.0502 -0.0222 -0.0384 58 N12 2pz -0.0575 0.1981 -0.8802 0.7063 -1.2233 -0.5416 -0.3436 0.1809 0.2953 59 N3 2py 0.2403 0.1081 0.3587 0.0238 -0.2952 0.0817 0.0139 0.0116 -0.0464 60 N3 2py -0.4216 -0.1670 -1.0962 0.0555 0.6966 -0.3847 -0.0770 -0.0279 0.2163 61 N45 1s 0.2368 -0.3658 0.1791 -0.0445 0.0306 0.1346 -0.1410 -0.0001 0.2224 62 N45 2px 0.4318 0.3089 0.3198 -0.0424 0.0914 -0.0307 0.0125 -0.0118 -0.0077 63 N45 2px -0.6506 -0.6982 -0.9906 0.1295 -0.3491 0.0275 0.0488 0.0642 -0.0231 64 N45 2py -0.2400 -0.2377 -0.0595 -0.4842 -0.1631 0.0820 -0.0161 0.0209 0.0993 65 N45 2py 0.4705 0.3532 0.1909 1.0159 0.3442 -0.6156 0.2677 -0.0523 -0.5266 66 N45 2pz -0.0691 0.0436 0.1755 -0.5912 -0.1316 -0.0723 0.0712 -0.0100 -0.0534 67 N45 2pz 0.1415 -0.0859 -0.6685 1.4414 0.1643 0.4664 -0.4189 0.0236 0.3301 68 N6 2py 0.3244 0.0537 -0.2871 -0.2475 -0.1684 0.0696 -0.0182 0.0215 0.0607 69 N6 2py -0.6324 -0.0081 0.9157 0.4766 0.4896 -0.3341 0.0910 -0.0837 -0.2543 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1191 2.3330 0.4657 0.9305 1.8299 3.6582 0.0627 0.0314 0.0628 0.0313 2px 2.0897 2.2043 0.0000 0.0000 1.5315 3.6184 0.6080 0.3492 0.5681 1.1729 2pz 2.2695 2.4526 0.0000 0.0000 1.6512 3.2794 1.2609 1.5747 1.1558 0.5871 3d0 1.9640 1.0542 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1180 1.2415 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0500 1.1105 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0898 2.1867 0.0000 0.0000 1.9054 3.2394 1.8316 -0.0145 1.7380 -0.0179 3d2- 1.0382 1.1099 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1291 1.2316 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8826 14.9385 0.4657 0.9305 6.9404 13.8402 3.7633 1.9408 3.5247 1.7733 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17994988 0.00000000 -4.11390347 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.17881604 0.00000000 -2.12969118 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59996656 0.00000000 0.93299091 -214.59756009 0.00000000 -454.33032187 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.55383756 0.00000000 0.93291467 -30.55978850 0.00000000 2.60225979 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.86397442 0.00000000 1.39948636 119.86758413 0.00000000 -239.73155854 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.57507320 0.00000000 1.39937200 -16.58399962 0.00000000 33.15907282 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations18190.8330927.39 Properties 731.75 1290.93 Gradients 0.00 0.00 Total time22048.3039115.90 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 154.38 4.00 308.75 2.00 154.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 258.52 27.00 232.14 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18698.0025339508.30 8864.0011677229.91 60 LUSCR2 22974.69 3952.00 856079.23 126.00 21531.84 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37355.0028754647.52 13784.0011963440.65 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1778.60 0.08 SIGMA1 14163 90.86 0.00 CNTRCT 390 961.89 0.04 SBDIAG 1 7803.21 0.35 PCG 1 453.35 0.02 SIGMA 13 9648.92 0.44 DIADNS 26 414.86 0.02 TRDNS2O 1 234.37 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 22048.30 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Dec 30 07:28:50 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Mon Dec 30 07:28:51 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe32/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe52 Taches=automolcas CurrDir=/home/yannick/calculs/Fe52 WorkDir=/work1/yannick/Fe52/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe52/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: automolcas at Sat Dec 28 17:02:04 CET 2002 Input File: /home/yannick/calculs/Fe52/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link ONEREL /work1/yannick/Fe52/molcas/Fe52.OneRel Making symbolic link COMREL /work1/yannick/Fe52/molcas/Fe52.ComRel Making symbolic link BASINT /work1/yannick/Fe52/molcas/Fe52.BasInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link SYMINFO /work1/yannick/Fe52/molcas/Fe52.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe52/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe52/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe52/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe52/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe52/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe52/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe52/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe52/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe52/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe52/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe52/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: seward at Sat Dec 28 17:02:04 CET 2002 Input File: yannick.temp_interpret.29905 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 17:02:04 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0944862994 H23 -2.4500297442 -4.2435686800 0.0944862994 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0944862994 O23 -1.4874033256 -2.5760744676 0.0944862994 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.094486 2.593000 0.000000 0.050000 4 H23 -2.450030 -4.243569 0.094486 -1.296500 -2.245600 0.050000 5 H23 -2.450030 4.243569 0.094486 -1.296500 2.245600 0.050000 6 O1 2.974618 0.000000 0.094486 1.574100 0.000000 0.050000 7 O23 -1.487403 -2.576074 0.094486 -0.787100 -1.363200 0.050000 8 O23 -1.487403 2.576074 0.094486 -0.787100 1.363200 0.050000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.404275 5.486655 0.000000 4 H23 5.404269 5.486649 8.487148 0.000000 5 H23 5.404269 5.486649 8.487148 8.487137 0.000000 6 O1 3.747527 3.865379 1.925442 6.887284 6.887284 0.000000 7 O23 3.747551 3.865402 6.887368 1.925406 6.887248 5.152261 8 O23 3.747551 3.865402 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.403609 9.520292 6.403658 5.687233 10 N12 4.157378 7.928509 6.403609 6.403658 9.520292 5.687233 11 N3 4.157432 7.928538 9.520356 6.403639 6.403639 7.904027 12 N45 7.928509 4.157378 6.543722 9.615095 6.543771 5.844546 13 N45 7.928509 4.157378 6.543722 6.543771 9.615095 5.844546 14 N6 7.928538 4.157432 9.615158 6.543752 6.543752 8.017964 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.903997 5.687322 0.000000 10 N12 5.687322 7.903997 5.847568 0.000000 11 N3 5.687232 5.687232 5.847684 5.847684 0.000000 12 N45 8.017934 5.844633 9.599808 11.240568 11.240628 0.000000 13 N45 5.844633 8.017934 11.240568 9.599808 11.240628 5.847568 14 N6 5.844545 5.844545 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.859819 2.903413 0.000000 4 H23 2.859816 2.903410 4.491206 0.000000 5 H23 2.859816 2.903410 4.491206 4.491200 0.000000 6 O1 1.983106 2.045470 1.018900 3.644594 3.644594 0.000000 7 O23 1.983119 2.045483 3.644639 1.018881 3.644575 2.726459 8 O23 1.983119 2.045483 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.388644 5.037922 3.388670 3.009554 10 N12 2.199990 4.195587 3.388644 3.388670 5.037922 3.009554 11 N3 2.200019 4.195602 5.037956 3.388660 3.388660 4.182631 12 N45 4.195587 2.199990 3.462789 5.088090 3.462815 3.092801 13 N45 4.195587 2.199990 3.462789 3.462815 5.088090 3.092801 14 N6 4.195602 2.200019 5.088123 3.462805 3.462805 4.242924 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.182615 3.009601 0.000000 10 N12 3.009601 4.182615 3.094400 0.000000 11 N3 3.009554 3.009554 3.094461 3.094461 0.000000 12 N45 4.242908 3.092847 5.080000 5.948253 5.948285 0.000000 13 N45 3.092847 4.242908 5.948253 5.080000 5.948285 3.094400 14 N6 3.092800 3.092800 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.67329964 au Total Nuclear Potential Energy 375.67329964 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992860 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.31 0.02 ONEEL_ 11 130.27 0.04 M1INT 336 0.22 0.00 DRV2EL 1 2635.58 0.74 SORT2 1 723.70 0.20 - - - - - - - - - - - - - - - - - - - - - - - - Total 3554.62 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2635.56 k2 3.23 Seward 3554.62 Communication 0.00 Elapsed times: 1 k4 3696.57 k2 3.39 Seward 12182.25 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70845. AO_ShlQ_Proc 70685. AO_ShlQ_Skip 160. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sat Dec 28 17:22:23 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link EXTRACT /work1/yannick/Fe52/molcas/Fe52.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link VBWFN /work1/yannick/Fe52/molcas/Fe52.VbWfn Making symbolic link TRAINT /work1/yannick/Fe52/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe52/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe52/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe52/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe52/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe52/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe52/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe52/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe52/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe52/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe52/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe52/molcas/Fe52.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe52/molcas/Fe52.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe52/molcas/Fe52.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe52/molcas/Fe52.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe52/molcas/Fe52.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe52/molcas/Fe52.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe52/molcas/Fe52.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe52/molcas/Fe52.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe52/molcas/Fe52.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe52/molcas/Fe52.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe52/molcas/Fe52.GV.off Making symbolic link GV1.off /work1/yannick/Fe52/molcas/Fe52.GV1.off Existing file returncode --- Start Module: rasscf at Sat Dec 28 17:22:25 CET 2002 Input File: yannick.temp_interpret.23384 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 17:22:26 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 17:02:11 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 8 12 1 -303.61447717 0.00E+00 9 113 1 0.51E-01 0.32E-01 0.94 0.00 SX NO 15.69 No convergence in the CI section: MAXJT will be increased to 54 2 52 11 1 -303.61611255 -0.16E-02 16 27 1 -0.65E-02 0.16E-01 0.94 1.27 QN YES 8.73 3 1 11 1 -303.61657616 -0.46E-03 9 113 1 -0.11E-01 0.66E-02 0.94 1.16 QN YES 8.50 4 8 10 1 -303.61664256 -0.66E-04 9 113 1 -0.31E-02 0.99E-02 0.94 1.29 QN YES 8.24 5 22 10 1 -303.61666606 -0.23E-04 19 63 1 -0.10E-02 0.12E-01 0.94 1.14 QN YES 7.84 6 16 9 1 -303.61667401 -0.80E-05 9 113 1 0.10E-02 -0.11E-01 0.94 1.17 QN YES 8.68 7 21 8 1 -303.61667833 -0.43E-05 19 63 1 -0.46E-03 -0.94E-02 0.94 1.21 QN YES 8.57 8 26 7 1 -303.61668114 -0.28E-05 9 113 1 -0.32E-03 -0.77E-02 0.94 1.14 QN YES 8.41 9 22 6 1 -303.61668224 -0.11E-05 6 101 1 0.48E-03 -0.15E-01 0.94 1.24 QN YES 8.31 10 39 6 1 -303.61668305 -0.81E-06 9 113 1 -0.19E-03 -0.80E-02 0.94 1.03 QN YES 8.68 11 9 5 1 -303.61668326 -0.21E-06 6 101 1 0.29E-03 -0.58E-02 0.94 1.73 LS YES 8.57 12 12 5 1 -303.61668331 -0.55E-07 6 101 1 0.32E-03 0.64E-02 0.94 1.13 QN YES 8.17 No convergence in the CI section: MAXJT will be increased to 56 13 54 5 1 -303.61668342 -0.11E-06 9 113 1 0.76E-04 -0.23E-02 0.94 1.06 QN YES 8.24 14 4 4 1 -303.61668345 -0.24E-07 6 101 1 0.92E-04 0.44E-02 0.94 1.33 QN YES 7.45 15 42 4 1 -303.61668346 -0.94E-08 6 101 1 -0.53E-04 0.43E-03 0.94 0.75 QN YES 8.03 16 9 4 1 -303.61668346 -0.36E-08 6 101 1 0.28E-04 0.83E-03 0.94 1.05 QN YES 8.08 17 17 4 1 -303.61668346 -0.10E-08 6 101 1 0.11E-04 -0.32E-03 0.94 1.07 QN YES 8.06 18 6 3 1 -303.61668346 -0.28E-09 6 101 1 0.45E-05 0.26E-03 0.94 1.32 QN YES 7.91 19 5 3 1 -303.61668346 -0.82E-10 6 101 1 -0.21E-05 0.83E-04 0.94 1.17 QN YES 6.54 Convergence after 19 iterations 20 1 3 1 -303.61668346 -0.14E-10 6 101 1 -0.16E-05 0.83E-04 0.94 1.17 QN YES 6.48 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.616683 conf/sym 111111 2222 Coeff Weight 62 22u200 uuuu 0.16962 0.02877 66 22udu0 uuuu -0.12079 0.01459 75 22uud0 uuuu 0.06964 0.00485 81 22u020 uuuu -0.17585 0.03092 107 u2d20u uuuu 0.11746 0.01380 121 u2uddu uuuu -0.09877 0.00975 133 u2d02u uuuu -0.12168 0.01481 154 22uuu0 2uu0 -0.17380 0.03021 160 22uuu0 u20u -0.17571 0.03087 167 22uuu0 u02u 0.16986 0.02885 172 22uuu0 0uu2 0.17102 0.02925 439 u2u20u 2uu0 -0.16936 0.02868 443 u2u20u u20u -0.17121 0.02931 445 u2u20d uuuu 0.06810 0.00464 450 u2u20u u02u 0.16560 0.02742 455 u2u20u 0uu2 0.16675 0.02780 558 u2duuu 2uu0 0.12038 0.01449 562 u2duuu u20u 0.12157 0.01478 564 u2duud uuuu 0.09843 0.00969 569 u2duuu u02u -0.11762 0.01383 574 u2duuu 0uu2 -0.11850 0.01404 643 u2uduu 2uu0 0.06977 0.00487 647 u2uduu u20u 0.07048 0.00497 649 u2udud uuuu -0.11402 0.01300 654 u2uduu u02u -0.06815 0.00464 659 u2uduu 0uu2 -0.06867 0.00472 836 u2uudd uuuu 0.08074 0.00652 898 u2u02u 2uu0 0.17556 0.03082 902 u2u02u u20u 0.17748 0.03150 904 u2u02d uuuu -0.07054 0.00498 909 u2u02u u02u -0.17157 0.02944 914 u2u02u 0uu2 -0.17275 0.02984 1152 02u202 uuuu 0.16641 0.02769 1166 02udu2 uuuu -0.11845 0.01403 1183 02uud2 uuuu 0.06834 0.00467 1195 02u022 uuuu -0.17237 0.02971 1263 u2uuuu 2200 0.17544 0.03078 1270 u2uuuu 2020 -0.16960 0.02876 1287 u2uuuu uddu -0.16415 0.02694 1297 u2uuuu duud -0.16360 0.02677 1307 u2uuuu 0202 -0.17264 0.02980 1314 u2uuuu 0022 0.16698 0.02788 1713 02uuu2 2uu0 -0.17039 0.02903 1717 02uuu2 u20u -0.17226 0.02967 1724 02uuu2 u02u 0.16661 0.02776 1731 02uuu2 0uu2 0.16776 0.02814 Natural orbitals and occupation numbers for root 1 sym 1: 1.007835 1.999715 1.000243 0.985718 1.014304 0.992184 sym 2: 1.006341 1.013474 0.986527 0.993659 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.61668346 RASSCF energy -303.61668346 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.674E-04 Max non-diagonal density matrix element 0.830E-04 Maximum BLB matrix element -0.157E-05 (orbital pair 6, 101 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.61668346 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8492 -4.5182 -3.2753 -3.2712 -2.9687 -2.9672 -1.5538 -1.5370 -0.9711 -0.9135 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0004 0.4297 -0.0007 0.0000 0.0003 -0.0014 0.0197 0.0027 -0.0315 -0.0016 2 FE1 1s -0.0007 0.7562 -0.0008 0.0000 0.0005 -0.0037 0.0413 0.0056 -0.0664 -0.0034 3 FE1 1s -0.0007 0.5146 -0.0024 -0.0002 0.0003 0.0019 0.0288 0.0041 -0.0539 -0.0028 4 FE1 1s 0.0024 0.0323 0.0077 -0.0009 0.0008 -0.0086 -0.0636 -0.0094 0.0492 -0.0027 5 FE1 1s -0.0065 -0.0227 0.0384 0.0044 -0.0010 0.0059 0.0146 0.0130 -0.0714 0.0016 6 FE1 1s 0.0000 0.0003 0.0043 0.0003 -0.0002 -0.0018 0.0042 0.0013 0.0069 0.0015 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1106 -0.0070 0.0007 -0.0048 -0.0004 0.0062 8 FE1 2px 0.0000 0.0007 0.0000 -0.0006 -0.7317 -0.0466 0.0047 -0.0336 -0.0028 0.0437 9 FE1 2px 0.0001 0.0002 0.0000 0.0001 -0.3960 -0.0246 0.0017 -0.0120 -0.0014 0.0192 10 FE1 2px -0.0003 -0.0003 0.0000 -0.0044 -0.0060 -0.0002 -0.0018 0.0157 0.0015 -0.0059 11 FE1 2px -0.0005 0.0004 0.0001 -0.0009 -0.0001 -0.0003 0.0015 -0.0038 -0.0005 -0.0065 12 FE1 2pz 0.0000 -0.0004 -0.0007 0.0000 0.0069 -0.1097 -0.0053 -0.0007 0.0075 0.0003 13 FE1 2pz -0.0002 -0.0025 -0.0049 -0.0002 0.0455 -0.7263 -0.0365 -0.0050 0.0530 0.0022 14 FE1 2pz -0.0001 -0.0006 -0.0030 0.0000 0.0257 -0.4007 -0.0151 -0.0019 0.0229 0.0005 15 FE1 2pz -0.0010 -0.0089 -0.0127 0.0000 -0.0001 -0.0010 0.0129 0.0013 -0.0045 0.0032 16 FE1 2pz 0.0006 0.0038 -0.0114 -0.0009 0.0004 0.0026 -0.0080 -0.0038 0.0177 0.0002 17 FE1 3d0 0.0022 0.0346 -0.0005 -0.0002 0.0039 -0.0159 0.0060 0.0058 0.0103 -0.0260 18 FE1 3d0 0.0010 0.0189 0.0034 0.0000 0.0020 -0.0073 0.0035 0.0026 0.0054 -0.0099 19 FE1 3d0 0.0019 0.0073 -0.0022 -0.0007 0.0011 -0.0088 0.0017 -0.0018 0.0119 -0.0015 20 FE1 3d1+ -0.0001 -0.0024 0.0000 0.0000 -0.0005 0.0014 0.0014 -0.0140 -0.0018 0.0446 21 FE1 3d1+ -0.0001 -0.0012 0.0000 0.0009 -0.0012 0.0009 0.0013 -0.0105 -0.0008 0.0198 22 FE1 3d1+ 0.0010 0.0006 -0.0006 0.0010 -0.0002 -0.0005 -0.0013 0.0023 0.0005 -0.0090 23 FE1 3d2+ 0.0000 0.0001 0.0000 0.0001 0.0005 -0.0002 -0.0012 0.0094 0.0011 -0.0162 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0005 0.0068 -0.0004 -0.0046 25 FE1 3d2+ 0.0012 -0.0005 -0.0008 -0.0030 -0.0007 0.0005 -0.0020 0.0035 0.0034 -0.0266 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0006 -0.0026 -0.0005 -0.0001 -0.0002 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0009 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0009 0.0000 0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0000 30 FE2 1s 0.4365 0.0003 0.0018 0.0001 0.0000 -0.0007 0.0204 0.0028 -0.0520 -0.0033 31 FE2 1s 0.7796 0.0004 0.0028 0.0002 0.0000 -0.0004 0.0440 0.0061 -0.1137 -0.0071 32 FE2 1s 0.5037 0.0011 0.0047 -0.0001 0.0005 -0.0045 0.0322 0.0045 -0.0936 -0.0072 33 FE2 1s 0.0069 -0.0050 -0.0090 0.0004 -0.0015 0.0134 -0.1044 -0.0143 0.2169 0.0174 34 FE2 1s 0.0023 0.0143 -0.0415 -0.0038 0.0012 -0.0054 0.0032 -0.0106 0.0047 -0.0043 35 FE2 1s 0.0007 0.0001 -0.0039 -0.0005 0.0001 0.0009 -0.0019 -0.0009 0.0088 -0.0004 36 FE2 2px 0.0000 0.0000 0.0039 -0.1127 0.0001 0.0000 0.0006 -0.0043 -0.0002 0.0062 37 FE2 2px 0.0001 0.0000 0.0256 -0.7493 0.0009 0.0000 0.0042 -0.0305 -0.0017 0.0449 38 FE2 2px 0.0000 0.0000 0.0131 -0.3817 0.0006 0.0000 0.0012 -0.0072 -0.0006 0.0096 39 FE2 2px -0.0001 0.0002 0.0006 0.0045 -0.0003 -0.0003 -0.0055 0.0309 0.0028 -0.0623 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 -0.0001 0.0000 0.0006 -0.0005 0.0002 0.0101 41 FE2 2pz -0.0003 0.0000 0.1125 0.0039 0.0001 -0.0012 0.0048 0.0006 -0.0064 -0.0001 42 FE2 2pz -0.0019 -0.0002 0.7478 0.0257 0.0005 -0.0081 0.0336 0.0046 -0.0461 -0.0009 43 FE2 2pz -0.0019 0.0001 0.3840 0.0132 0.0003 -0.0042 0.0103 0.0015 -0.0056 0.0006 44 FE2 2pz -0.0011 -0.0045 -0.0172 -0.0004 -0.0011 0.0108 -0.0429 -0.0070 0.0256 0.0006 45 FE2 2pz 0.0004 0.0024 -0.0117 -0.0012 0.0002 -0.0015 -0.0010 -0.0025 -0.0291 -0.0058 46 FE2 3d0 0.0009 0.0029 -0.0008 0.0001 0.0003 -0.0010 -0.0014 0.0001 0.0221 0.0001 47 FE2 3d0 0.0009 0.0008 -0.0025 -0.0003 -0.0003 0.0043 -0.0036 -0.0006 0.0195 0.0006 48 FE2 3d0 -0.0067 -0.0017 -0.0033 0.0036 -0.0003 0.0029 0.0024 0.0020 -0.0227 0.0053 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0028 -0.0001 0.0000 -0.0027 0.0201 0.0039 -0.0885 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0020 -0.0005 -0.0001 -0.0021 0.0165 0.0025 -0.0523 51 FE2 3d1+ 0.0006 0.0000 -0.0004 0.0031 0.0002 0.0000 -0.0019 0.0026 0.0022 -0.0391 52 FE2 3d2+ 0.0000 0.0002 0.0000 0.0007 0.0001 -0.0001 -0.0015 0.0128 0.0010 -0.0375 53 FE2 3d2+ 0.0001 0.0001 -0.0002 0.0005 -0.0001 -0.0001 -0.0012 0.0098 0.0003 -0.0211 54 FE2 3d2+ 0.0000 0.0002 0.0001 0.0014 -0.0006 -0.0001 -0.0007 0.0063 0.0045 -0.0253 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0006 0.0001 -0.0002 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0004 0.0000 59 H1 1s 0.0003 0.0011 -0.0001 0.0002 0.0002 -0.0003 -0.0740 0.0842 -0.1309 0.1773 60 H1 1s -0.0001 -0.0001 0.0012 0.0011 0.0006 -0.0005 -0.0013 0.0095 -0.0508 0.0773 61 H23 1s 0.0003 0.0011 -0.0002 -0.0004 0.0000 -0.0002 -0.1104 -0.1092 -0.2333 -0.1958 62 H23 1s 0.0007 -0.0013 0.0026 -0.0012 -0.0002 -0.0011 -0.0021 -0.0095 -0.0852 -0.0834 63 O1 1s -0.0003 -0.0003 -0.0013 0.0018 0.0040 -0.0030 0.2965 -0.3229 -0.0079 0.0539 64 O1 1s 0.0001 -0.0023 0.0045 -0.0045 -0.0045 0.0021 -0.3477 0.3852 0.0172 -0.0885 65 O1 2px -0.0002 0.0008 -0.0020 0.0022 0.0036 -0.0031 -0.0155 0.0272 -0.2794 0.3822 66 O1 2px -0.0009 0.0025 -0.0033 0.0011 0.0021 -0.0029 -0.0044 0.0057 -0.2269 0.3190 67 O1 2px 0.0000 0.0031 -0.0007 -0.0007 0.0005 0.0005 -0.0224 0.0115 -0.0197 0.0569 68 O1 2pz -0.0003 0.0026 -0.0015 0.0023 -0.0030 0.0008 0.0029 -0.0023 -0.0275 0.0278 69 O1 2pz 0.0001 0.0015 -0.0022 0.0034 -0.0027 0.0005 0.0018 -0.0037 -0.0175 0.0181 70 O1 2pz 0.0025 0.0046 -0.0043 0.0020 0.0012 -0.0040 0.0009 0.0004 0.0308 0.0036 71 O1 3d0 0.0001 0.0000 -0.0002 -0.0004 -0.0004 -0.0003 0.0033 -0.0038 0.0063 -0.0093 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0008 -0.0004 0.0005 0.0019 -0.0018 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0076 0.0111 74 O23 1s -0.0005 -0.0017 -0.0025 -0.0018 -0.0033 -0.0064 0.4467 0.4243 -0.0056 -0.0542 75 O23 1s 0.0009 -0.0028 0.0082 0.0052 0.0043 0.0040 -0.5225 -0.5038 0.0235 0.0921 76 O23 2px 0.0003 0.0001 0.0018 0.0005 0.0005 0.0029 0.0088 0.0210 0.2528 0.1143 77 O23 2px 0.0008 -0.0016 0.0033 -0.0014 -0.0011 0.0022 0.0022 0.0045 0.2040 0.1024 78 O23 2px 0.0018 -0.0034 0.0007 -0.0036 0.0009 -0.0003 0.0139 0.0132 0.0219 0.0028 79 O23 2py 0.0004 0.0010 0.0032 0.0026 0.0031 0.0050 0.0183 0.0246 0.4272 0.4195 80 O23 2py 0.0018 -0.0020 0.0056 0.0016 0.0025 0.0035 0.0057 0.0054 0.3466 0.3461 81 O23 2py -0.0004 -0.0052 0.0024 0.0000 0.0000 -0.0012 0.0331 0.0158 0.0217 0.0657 82 O23 2pz -0.0004 0.0082 -0.0028 -0.0024 0.0035 0.0008 0.0057 0.0045 -0.0601 -0.0343 83 O23 2pz -0.0001 0.0057 -0.0039 -0.0042 0.0034 0.0001 0.0046 0.0064 -0.0414 -0.0239 84 O23 2pz 0.0072 0.0097 -0.0109 -0.0057 0.0002 -0.0079 0.0016 -0.0088 0.0618 -0.0014 85 O23 3d2- 0.0004 0.0005 0.0011 0.0000 -0.0001 0.0013 -0.0156 -0.0143 -0.0111 -0.0116 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0014 0.0013 0.0016 0.0007 0.0006 -0.0033 -0.0021 87 O23 3d0 0.0001 0.0000 -0.0004 0.0004 0.0005 -0.0006 0.0050 0.0049 0.0111 0.0103 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0001 0.0009 0.0001 0.0001 -0.0020 -0.0007 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0011 -0.0008 0.0089 0.0090 0.0070 0.0040 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0011 -0.0016 -0.0017 -0.0005 0.0063 0.0016 91 N12 2px 0.0000 0.0000 0.0000 0.0000 0.0006 0.0014 0.0026 0.0009 -0.0132 -0.0037 92 N12 2px -0.0001 0.0001 -0.0009 0.0004 0.0021 0.0008 0.0039 -0.0070 -0.0086 0.0091 93 N12 2py 0.0000 0.0000 0.0000 0.0000 0.0013 0.0024 0.0046 0.0005 -0.0231 -0.0061 94 N12 2py 0.0010 0.0006 -0.0022 -0.0010 0.0011 0.0008 0.0032 0.0023 -0.0109 -0.0119 95 N12 2pz 0.0000 0.0010 0.0000 0.0000 0.0012 0.0013 0.0044 0.0006 -0.0199 -0.0050 96 N12 2pz -0.0001 -0.0015 0.0010 -0.0003 0.0009 0.0046 0.0021 0.0003 -0.0191 -0.0023 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0010 -0.0001 0.0032 -0.0002 98 N3 2px 0.0000 -0.0002 0.0000 0.0000 0.0013 -0.0008 -0.0017 -0.0003 0.0079 -0.0009 99 N3 2px -0.0002 -0.0026 0.0010 -0.0003 -0.0004 0.0019 -0.0005 -0.0008 0.0001 -0.0004 100 N3 2pz 0.0001 0.0015 0.0000 0.0000 -0.0013 0.0002 0.0034 0.0009 -0.0151 0.0010 101 N3 2pz 0.0002 -0.0004 0.0003 0.0003 -0.0031 0.0019 0.0035 0.0019 -0.0165 -0.0013 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0020 -0.0007 0.0242 0.0112 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0031 0.0014 -0.0572 -0.0273 104 N45 2px -0.0023 -0.0005 0.0026 0.0019 0.0005 0.0005 0.0041 -0.0061 -0.0472 -0.0272 105 N45 2py 0.0001 -0.0008 0.0021 0.0014 -0.0001 0.0002 0.0055 0.0013 -0.0986 -0.0469 106 N45 2py -0.0035 -0.0006 0.0039 0.0027 -0.0005 0.0007 0.0053 0.0046 -0.0748 -0.0416 107 N45 2pz 0.0000 0.0005 -0.0016 -0.0012 0.0000 -0.0002 -0.0051 -0.0012 0.0809 0.0378 108 N45 2pz -0.0011 0.0022 -0.0029 0.0003 0.0001 -0.0009 0.0058 -0.0001 0.0745 0.0469 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0011 0.0003 0.0128 -0.0072 110 N6 2px 0.0000 0.0005 -0.0013 0.0014 0.0000 -0.0001 -0.0033 0.0006 0.0604 -0.0348 111 N6 2px 0.0016 0.0005 -0.0019 0.0014 0.0001 -0.0005 -0.0030 -0.0015 0.0486 -0.0381 112 N6 2pz 0.0000 0.0003 -0.0009 0.0010 0.0000 -0.0001 -0.0026 0.0001 0.0427 -0.0239 113 N6 2pz -0.0001 0.0010 -0.0016 0.0022 0.0001 -0.0004 0.0012 0.0009 0.0402 -0.0271 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8958 -0.8314 -0.8113 -0.7877 -0.7692 -0.7446 -0.7153 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0078 1.9997 1.0002 1 FE1 1s -0.0322 -0.0037 -0.0436 -0.0019 -0.0010 0.0074 0.0063 0.0009 0.0292 -0.0027 2 FE1 1s -0.0706 -0.0070 -0.0828 -0.0039 -0.0022 0.0119 0.0103 0.0022 0.0536 -0.0048 3 FE1 1s -0.0467 -0.0102 -0.1156 -0.0037 -0.0029 0.0240 0.0224 0.0017 0.0524 -0.0118 4 FE1 1s -0.0069 0.0220 0.0787 0.0027 0.0264 0.1765 0.0146 0.0030 -0.1278 0.0397 5 FE1 1s 0.0532 -0.1639 -0.1022 0.0232 -0.0730 -0.4902 -0.0324 -0.0482 0.1483 0.0205 6 FE1 1s -0.0677 -0.0104 0.0052 -0.0023 -0.0050 0.0418 0.0595 -0.0067 -0.0076 0.0060 7 FE1 2px -0.0002 0.0019 -0.0014 0.0092 0.0034 0.0016 -0.0048 -0.0006 -0.0011 0.0003 8 FE1 2px -0.0014 0.0132 -0.0096 0.0655 0.0244 0.0114 -0.0341 -0.0044 -0.0079 0.0021 9 FE1 2px -0.0017 0.0104 -0.0091 0.0294 0.0163 0.0164 -0.0400 0.0044 -0.0019 0.0010 10 FE1 2px 0.0059 -0.0404 0.0111 -0.0864 0.0247 0.0020 0.0048 -0.0075 0.0094 -0.0061 11 FE1 2px 0.0078 0.0413 0.0382 -0.0428 -0.0945 -0.0860 0.1871 -0.0190 -0.0036 -0.0026 12 FE1 2pz 0.0029 0.0000 -0.0039 0.0001 0.0011 0.0084 0.0032 0.0003 0.0012 -0.0002 13 FE1 2pz 0.0208 0.0001 -0.0274 0.0004 0.0075 0.0593 0.0226 0.0019 0.0073 -0.0011 14 FE1 2pz -0.0033 -0.0017 -0.0362 -0.0007 0.0074 0.0677 0.0280 -0.0001 0.0015 0.0018 15 FE1 2pz 0.1429 0.0021 0.0487 0.0015 -0.0342 -0.3191 -0.1090 0.0005 0.0761 -0.0455 16 FE1 2pz 0.0991 0.0455 0.1144 0.0053 0.0180 -0.0898 -0.1345 0.0179 -0.0105 -0.0183 17 FE1 3d0 -0.0416 -0.0118 -0.0734 -0.0347 0.0002 -0.0775 -0.0572 0.0077 -0.8127 0.0712 18 FE1 3d0 -0.0268 -0.0062 -0.0244 -0.0135 -0.0003 -0.0224 -0.0156 -0.0020 -0.3306 0.0379 19 FE1 3d0 -0.1540 0.0343 0.0599 0.0024 0.0551 0.2098 -0.0240 0.0168 -0.0985 0.0153 20 FE1 3d1+ 0.0035 0.0074 0.0072 0.0344 -0.0142 -0.0149 0.0461 0.2264 0.0506 0.0036 21 FE1 3d1+ 0.0017 0.0046 0.0086 0.0188 -0.0191 -0.0230 0.0581 0.0707 0.0198 0.0018 22 FE1 3d1+ -0.0046 0.0602 -0.0008 -0.0038 -0.1451 -0.0744 0.2225 -0.0380 -0.0108 0.0031 23 FE1 3d2+ -0.0007 0.0050 -0.0035 -0.0373 0.0489 0.0014 -0.0214 -0.5861 -0.0049 -0.0050 24 FE1 3d2+ 0.0002 0.0019 -0.0040 -0.0189 0.0464 0.0071 -0.0328 -0.1785 -0.0022 -0.0017 25 FE1 3d2+ -0.0129 0.0876 -0.0328 -0.0241 -0.0281 0.0353 -0.0333 0.0433 0.0090 0.0005 26 FE1 4f0 0.0007 0.0001 0.0009 0.0000 -0.0002 0.0011 0.0013 -0.0001 0.0006 0.0004 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0002 0.0000 0.0003 0.0000 0.0003 0.0001 0.0000 28 FE1 4f2+ 0.0001 -0.0002 0.0003 0.0014 -0.0015 0.0002 -0.0013 -0.0004 -0.0001 0.0000 29 FE1 4f3+ 0.0007 0.0001 0.0006 0.0000 0.0002 0.0015 0.0006 -0.0001 -0.0003 0.0003 30 FE2 1s 0.0513 0.0025 0.0041 0.0004 0.0019 0.0126 0.0047 0.0000 -0.0010 0.0013 31 FE2 1s 0.1078 0.0048 0.0152 0.0013 0.0045 0.0260 0.0093 0.0001 -0.0013 0.0020 32 FE2 1s 0.1110 0.0080 -0.0131 -0.0009 0.0030 0.0345 0.0143 -0.0002 -0.0110 0.0073 33 FE2 1s -0.1012 -0.0461 -0.1475 -0.0049 -0.0444 -0.2494 -0.0567 -0.0028 0.0705 -0.0495 34 FE2 1s -0.0247 0.1758 0.1602 -0.0202 0.0862 0.4822 0.0095 0.0500 -0.1372 -0.0210 35 FE2 1s 0.0392 0.0106 0.0257 0.0019 -0.0015 -0.0534 -0.0557 0.0053 0.0090 -0.0045 36 FE2 2px -0.0002 0.0093 -0.0003 -0.0085 0.0000 0.0002 -0.0005 -0.0006 0.0001 0.0000 37 FE2 2px -0.0016 0.0669 -0.0024 -0.0615 0.0003 0.0012 -0.0040 -0.0041 0.0004 0.0002 38 FE2 2px -0.0013 0.0471 -0.0022 -0.0174 -0.0078 0.0044 -0.0077 0.0064 0.0000 0.0001 39 FE2 2px 0.0019 -0.0830 0.0009 0.1265 -0.0457 -0.0251 0.0529 -0.0124 -0.0050 0.0035 40 FE2 2px 0.0059 -0.2367 0.0118 0.0303 0.1019 -0.0025 -0.0163 -0.0311 -0.0003 -0.0054 41 FE2 2pz -0.0081 0.0003 0.0086 0.0003 0.0010 0.0039 0.0011 0.0001 0.0015 -0.0006 42 FE2 2pz -0.0582 0.0025 0.0619 0.0025 0.0069 0.0282 0.0079 0.0007 0.0106 -0.0043 43 FE2 2pz -0.0541 0.0003 0.0397 0.0014 0.0048 0.0238 0.0083 -0.0013 -0.0026 0.0058 44 FE2 2pz 0.2830 0.0056 -0.1828 -0.0092 -0.0364 -0.2333 -0.0661 0.0069 0.0395 -0.0487 45 FE2 2pz 0.1557 0.0317 -0.0419 -0.0070 -0.0063 0.0134 -0.0355 0.0097 -0.0086 -0.0070 46 FE2 3d0 0.0175 0.0028 0.0248 0.0005 0.0081 0.0407 0.0146 0.1724 -0.0537 -0.8403 47 FE2 3d0 0.0119 0.0039 0.0196 0.0006 0.0016 0.0074 -0.0013 0.0424 -0.0225 -0.2019 48 FE2 3d0 0.1480 -0.0322 0.0237 0.0053 0.0069 -0.1700 -0.0079 -0.0185 -0.0004 -0.0009 49 FE2 3d1+ -0.0041 0.0764 -0.0039 0.0586 -0.0520 0.0078 -0.0083 -0.2480 0.0003 0.1396 50 FE2 3d1+ -0.0044 0.0866 -0.0031 0.0291 -0.0492 0.0070 -0.0078 -0.0466 -0.0007 0.0329 51 FE2 3d1+ -0.0026 0.2003 -0.0199 0.0012 -0.1413 -0.0230 0.0638 0.0287 -0.0008 -0.0013 52 FE2 3d2+ -0.0026 0.0689 -0.0054 0.0720 0.0231 -0.0163 0.0323 -0.5715 -0.0032 -0.3078 53 FE2 3d2+ -0.0013 0.0700 -0.0057 0.0393 0.0075 -0.0126 0.0245 -0.1233 -0.0020 -0.0691 54 FE2 3d2+ -0.0156 0.0456 0.0085 0.0595 0.0507 0.0389 -0.0958 0.0512 -0.0020 0.0125 55 FE2 4f0 0.0000 0.0010 0.0013 0.0000 0.0000 0.0013 0.0003 -0.0001 -0.0016 0.0010 56 FE2 4f1+ -0.0003 -0.0012 0.0003 -0.0005 0.0004 0.0001 0.0000 0.0003 0.0001 -0.0001 57 FE2 4f2+ -0.0005 -0.0006 0.0003 0.0015 0.0018 -0.0005 0.0011 0.0010 0.0000 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0014 -0.0001 -0.0003 -0.0012 -0.0004 0.0000 0.0005 -0.0002 59 H1 1s -0.0334 0.0138 0.0072 0.0102 -0.0373 0.0010 -0.0237 -0.0202 -0.0221 -0.0075 60 H1 1s -0.0266 -0.0705 0.0500 0.0001 -0.0244 -0.0342 0.0551 -0.0426 -0.0158 -0.0046 61 H23 1s -0.0683 -0.0153 0.0249 -0.0139 0.0355 -0.0328 0.0089 0.0263 -0.0227 -0.0164 62 H23 1s -0.0654 0.0721 0.0594 0.0024 0.0288 -0.0074 -0.0849 0.0445 -0.0093 0.0001 63 O1 1s -0.0185 -0.0131 0.0144 0.0145 -0.0283 -0.0149 -0.0034 -0.0470 -0.0090 -0.0061 64 O1 1s 0.0294 -0.0357 -0.0036 -0.0289 0.0646 -0.0112 0.0796 0.0757 0.0334 0.0133 65 O1 2px -0.0768 0.0203 0.0235 0.0263 -0.0799 -0.0055 -0.0407 -0.0531 -0.0298 -0.0166 66 O1 2px -0.0562 0.0507 -0.0029 0.0216 -0.0630 0.0164 -0.0594 -0.0593 -0.0416 -0.0189 67 O1 2px 0.0019 0.1015 -0.0469 0.0079 0.0028 0.0394 -0.0954 0.0019 -0.0235 0.0007 68 O1 2pz 0.1297 -0.0052 0.2043 -0.4443 0.0968 0.2194 0.0183 -0.0222 -0.0428 0.0218 69 O1 2pz 0.1067 0.0183 0.1619 -0.3682 0.0557 0.1707 0.0265 -0.0125 -0.0365 0.0186 70 O1 2pz -0.1583 -0.0981 0.0651 -0.0230 0.1726 0.3378 -0.0666 0.0171 -0.0649 0.0115 71 O1 3d0 0.0005 -0.0015 -0.0010 0.0024 0.0022 -0.0020 0.0020 0.0007 0.0030 0.0001 72 O1 3d1+ -0.0022 -0.0035 -0.0016 0.0007 0.0029 0.0015 -0.0016 0.0010 -0.0005 0.0003 73 O1 3d2+ -0.0013 0.0003 -0.0002 0.0005 -0.0015 -0.0002 -0.0007 -0.0019 -0.0030 -0.0004 74 O23 1s -0.0401 0.0114 0.0251 -0.0148 0.0246 -0.0325 -0.0273 0.0498 0.0044 -0.0062 75 O23 1s 0.0491 0.0395 -0.0280 0.0338 -0.0524 0.0808 -0.0388 -0.0834 0.0373 0.0118 76 O23 2px 0.0825 -0.1772 -0.0021 -0.0247 -0.6266 0.2217 -0.2685 -0.0960 0.0117 -0.0203 77 O23 2px 0.0580 -0.1157 0.0105 -0.0183 -0.5192 0.1882 -0.2501 -0.0950 0.0234 -0.0156 78 O23 2px -0.0274 0.2040 -0.0234 0.0212 -0.0857 0.1208 -0.2714 0.0615 0.0306 0.0108 79 O23 2py 0.1377 0.1302 -0.0717 0.0517 0.2733 -0.0464 0.1538 -0.0193 0.0052 0.0480 80 O23 2py 0.1027 0.1307 -0.0323 0.0455 0.2206 -0.0594 0.1040 -0.0297 0.0297 0.0505 81 O23 2py 0.0048 0.0022 0.0332 -0.0031 0.0250 -0.0396 0.0711 -0.0385 0.0325 0.0043 82 O23 2pz 0.2440 0.0646 0.3677 0.4694 0.0088 0.3852 0.1837 0.0026 -0.1488 0.0859 83 O23 2pz 0.2060 0.0257 0.2868 0.3891 0.0264 0.3164 0.1291 -0.0042 -0.1281 0.0758 84 O23 2pz -0.3352 0.2359 0.0962 0.0012 -0.0575 0.5626 0.2957 0.0200 -0.1422 0.0194 85 O23 3d2- -0.0025 -0.0004 -0.0002 -0.0008 0.0027 -0.0015 0.0019 0.0027 -0.0040 -0.0005 86 O23 3d1- 0.0040 -0.0038 0.0027 0.0008 0.0011 -0.0003 -0.0042 0.0005 0.0014 -0.0009 87 O23 3d0 0.0007 0.0012 -0.0028 -0.0025 -0.0025 -0.0008 -0.0025 -0.0009 0.0050 0.0001 88 O23 3d1+ 0.0026 0.0007 0.0013 0.0006 0.0036 -0.0013 0.0018 0.0016 0.0006 -0.0003 89 O23 3d2+ 0.0014 -0.0001 0.0000 0.0004 0.0008 0.0000 0.0010 0.0002 0.0023 0.0007 90 N12 1s 0.0196 0.0010 0.0767 -0.0065 -0.0364 -0.1025 0.0262 -0.0044 0.0018 -0.0023 91 N12 2px -0.0481 0.0004 -0.1805 0.0115 0.0907 0.2475 -0.0656 0.0126 0.0016 0.0052 92 N12 2px -0.0602 -0.0075 -0.1708 0.0482 0.1560 0.2968 -0.1836 0.0398 -0.0145 0.0050 93 N12 2py -0.0838 0.0010 -0.3146 0.0324 0.1563 0.4328 -0.1212 0.0298 0.0009 0.0094 94 N12 2py -0.1042 0.0293 -0.2794 0.0193 0.1512 0.4330 -0.1270 0.0526 -0.0244 0.0092 95 N12 2pz -0.0708 0.0017 -0.2580 0.0253 0.1302 0.3451 -0.1013 0.0212 -0.0178 0.0091 96 N12 2pz -0.0652 -0.0172 -0.3114 0.0216 0.1486 0.4356 -0.0820 0.0386 0.0057 0.0125 97 N3 1s 0.0083 0.0056 0.0251 0.0110 0.0305 -0.0121 -0.0893 0.0061 0.0052 -0.0020 98 N3 2px 0.0228 0.0160 0.0671 0.0294 0.0804 -0.0348 -0.2407 0.0165 0.0038 -0.0042 99 N3 2px 0.0280 0.0159 0.0205 0.0345 0.0950 -0.0051 -0.2599 0.0393 0.0233 -0.0037 100 N3 2pz -0.0436 -0.0327 -0.1244 -0.0605 -0.1649 0.0572 0.4777 -0.0430 -0.0272 0.0100 101 N3 2pz -0.0445 -0.0239 -0.1595 -0.0680 -0.2063 0.0768 0.5981 -0.0742 -0.0229 0.0121 102 N45 1s -0.0825 -0.0724 0.0564 0.0065 0.0295 0.0190 0.0117 -0.0086 -0.0042 0.0027 103 N45 2px 0.2044 0.1796 -0.1383 -0.0103 -0.0705 -0.0515 -0.0287 0.0234 0.0095 -0.0061 104 N45 2px 0.1796 0.3095 -0.1237 -0.0561 -0.1352 -0.0652 -0.0120 0.0405 0.0084 -0.0031 105 N45 2py 0.3527 0.3233 -0.2392 -0.0343 -0.1283 -0.0862 -0.0552 0.0463 0.0173 -0.0068 106 N45 2py 0.2912 0.2728 -0.1775 -0.0023 -0.0868 -0.0941 -0.0679 0.0532 0.0115 -0.0044 107 N45 2pz -0.2847 -0.2678 0.1884 0.0265 0.1003 0.0659 0.0414 -0.0381 -0.0110 0.0126 108 N45 2pz -0.3198 -0.2905 0.2766 0.0281 0.1624 0.1141 0.0642 -0.0540 -0.0417 0.0054 109 N6 1s -0.0451 0.0749 0.0224 -0.0039 -0.0207 0.0149 -0.0016 0.0080 -0.0022 0.0022 110 N6 2px -0.2226 0.3774 0.1085 -0.0221 -0.1010 0.0782 -0.0100 0.0489 -0.0105 0.0105 111 N6 2px -0.1982 0.4331 0.0798 -0.0251 -0.1134 0.0952 -0.0190 0.0741 -0.0094 0.0143 112 N6 2pz -0.1550 0.2709 0.0722 -0.0179 -0.0695 0.0512 -0.0076 0.0341 -0.0057 0.0095 113 N6 2pz -0.1705 0.2977 0.1049 -0.0157 -0.0901 0.0671 0.0166 0.0454 -0.0186 0.0088 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2008 -0.1739 -0.1631 -0.1416 -0.1310 -0.1049 -0.0902 Occ. No. 0.9857 1.0143 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 -0.0017 -0.0001 0.0059 0.0171 -0.0009 0.0002 0.0001 -0.0023 -0.0228 2 FE1 1s -0.0020 -0.0037 0.0004 0.0166 0.0364 -0.0011 0.0042 0.0001 -0.0067 -0.0507 3 FE1 1s 0.0021 -0.0038 -0.0029 -0.0027 0.0407 -0.0060 -0.0133 0.0014 0.0019 -0.0475 4 FE1 1s -0.0130 0.0140 0.0092 -0.0258 -0.3686 0.0537 0.1029 -0.0683 -0.0709 0.6674 5 FE1 1s 0.0405 -0.0178 0.0042 -1.8867 1.9473 -0.3992 0.3681 0.2768 3.2093 -0.4982 6 FE1 1s 0.0041 0.0024 -0.0036 -0.0843 -0.6016 0.0295 -0.9312 -0.1093 3.3157 -2.2224 7 FE1 2px 0.0013 0.0006 -0.0013 0.0001 0.0000 0.0017 -0.0002 -0.0020 -0.0004 0.0007 8 FE1 2px 0.0094 0.0046 -0.0092 0.0007 0.0001 0.0124 -0.0011 -0.0143 -0.0029 0.0049 9 FE1 2px -0.0016 -0.0020 0.0016 0.0011 -0.0039 -0.0105 -0.0020 0.0009 -0.0030 0.0077 10 FE1 2px -0.0010 -0.0282 0.0398 -0.0068 0.0419 0.2801 0.0012 -0.0864 0.0040 -0.0829 11 FE1 2px 0.0148 0.0194 -0.0327 -0.0416 0.0117 0.2035 -0.3125 2.2022 -0.0126 -0.0789 12 FE1 2pz -0.0003 -0.0004 0.0002 -0.0011 0.0005 -0.0002 0.0032 0.0003 0.0027 0.0003 13 FE1 2pz -0.0019 -0.0025 0.0014 -0.0082 0.0037 -0.0015 0.0232 0.0021 0.0197 0.0018 14 FE1 2pz -0.0006 -0.0002 0.0008 -0.0099 -0.0167 0.0021 -0.0109 -0.0023 -0.0001 0.0252 15 FE1 2pz 0.0196 -0.0028 -0.0141 0.0339 0.1952 -0.0339 0.1931 0.0679 0.1238 -0.3407 16 FE1 2pz -0.0083 -0.0009 0.0037 0.6210 -0.7692 0.1716 -1.1922 -0.2252 -2.4396 1.4550 17 FE1 3d0 -0.0511 -0.0227 0.0359 0.0003 0.0209 -0.0042 0.0239 0.0034 0.0169 -0.0296 18 FE1 3d0 -0.0188 -0.0042 0.0129 0.0141 0.0033 -0.0044 0.0111 0.0015 -0.0093 -0.0155 19 FE1 3d0 -0.0236 -0.0025 0.0158 0.1208 -0.1483 0.0622 0.0623 -0.0278 0.0291 0.0708 20 FE1 3d1+ -0.5797 -0.5794 0.2269 -0.0004 -0.0027 -0.0092 -0.0073 -0.0191 -0.0065 0.0053 21 FE1 3d1+ -0.1855 -0.1876 0.0661 -0.0002 -0.0022 -0.0177 -0.0059 0.0043 -0.0038 0.0031 22 FE1 3d1+ 0.0248 0.0619 -0.0897 0.0062 -0.0290 -0.0520 0.1010 -0.3663 0.0343 0.0927 23 FE1 3d2+ -0.2156 -0.2145 -0.5870 -0.0005 0.0026 0.0159 0.0058 -0.0011 0.0048 -0.0021 24 FE1 3d2+ -0.0668 -0.0719 -0.1727 -0.0013 0.0060 0.0061 -0.0001 -0.0103 0.0010 -0.0128 25 FE1 3d2+ -0.0397 0.0005 0.0029 0.0047 -0.0482 0.0879 0.0131 0.2015 0.0146 0.1640 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0001 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0001 0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 30 FE2 1s -0.0004 0.0004 -0.0001 0.0182 0.0152 0.0001 -0.0121 0.0011 -0.0189 -0.0356 31 FE2 1s -0.0004 0.0005 -0.0002 0.0450 0.0341 -0.0003 -0.0236 0.0028 -0.0431 -0.0839 32 FE2 1s -0.0027 0.0023 0.0004 0.0257 0.0342 0.0023 -0.0418 0.0010 -0.0429 -0.0694 33 FE2 1s 0.0219 -0.0124 -0.0091 -0.2805 -0.1822 0.0061 0.1527 -0.0236 0.3313 0.5065 34 FE2 1s -0.0443 0.0142 0.0003 1.5899 -1.5430 0.4074 -1.1838 -0.3122 -2.4860 2.7165 35 FE2 1s -0.0033 -0.0001 0.0012 -0.4778 -0.2278 0.0202 1.2238 0.1121 -3.8373 0.6238 36 FE2 2px 0.0014 -0.0007 0.0012 -0.0002 0.0006 0.0038 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0106 -0.0050 0.0088 -0.0011 0.0040 0.0281 -0.0014 0.0000 0.0024 -0.0005 38 FE2 2px -0.0042 0.0048 -0.0039 -0.0018 0.0015 -0.0032 -0.0046 0.0119 0.0008 0.0001 39 FE2 2px -0.0093 0.0226 -0.0431 0.0365 -0.0257 0.1086 0.0917 -0.2329 -0.0175 -0.0287 40 FE2 2px 0.0254 -0.0284 0.0424 -0.0520 -0.0164 -1.7393 0.0050 -1.2725 -0.0056 0.0604 41 FE2 2pz 0.0002 -0.0001 -0.0001 -0.0021 0.0022 -0.0002 -0.0011 -0.0003 0.0007 -0.0005 42 FE2 2pz 0.0014 -0.0007 -0.0011 -0.0157 0.0161 -0.0017 -0.0080 -0.0022 0.0048 -0.0037 43 FE2 2pz -0.0010 0.0010 0.0009 0.0323 -0.0001 -0.0025 0.0135 0.0007 -0.0202 -0.0291 44 FE2 2pz 0.0141 -0.0048 -0.0124 -0.3548 0.0933 0.0366 -0.2744 0.0021 0.1576 0.2496 45 FE2 2pz -0.0086 0.0037 -0.0015 1.3765 -1.3249 0.0658 0.7872 0.0218 -1.7911 0.7655 46 FE2 3d0 0.1663 -0.1723 -0.1625 0.0180 -0.0161 -0.0004 0.0173 0.0007 -0.0187 0.0076 47 FE2 3d0 0.0386 -0.0415 -0.0394 -0.0012 0.0020 0.0003 0.0143 -0.0031 0.0014 0.0081 48 FE2 3d0 0.0247 -0.0055 0.0068 -0.1599 0.1200 -0.0547 0.0031 0.1163 0.2231 -0.1480 49 FE2 3d1+ 0.5862 -0.5901 0.2425 0.0015 -0.0025 -0.0193 0.0024 -0.0212 -0.0031 0.0013 50 FE2 3d1+ 0.1231 -0.1287 0.0412 0.0000 0.0015 0.0130 0.0001 -0.0035 0.0003 -0.0047 51 FE2 3d1+ -0.0418 0.0679 -0.0834 -0.0208 0.0055 -0.2608 0.0362 -0.2348 0.0320 -0.0096 52 FE2 3d2+ -0.1978 0.2009 0.5728 0.0008 0.0002 0.0106 0.0013 -0.0048 0.0007 0.0064 53 FE2 3d2+ -0.0484 0.0540 0.1170 -0.0034 0.0048 0.0111 -0.0008 0.0074 0.0037 -0.0055 54 FE2 3d2+ -0.0266 -0.0065 -0.0114 0.0276 -0.0420 -0.1586 0.0055 -0.1644 -0.0347 0.0875 55 FE2 4f0 -0.0004 0.0003 0.0001 -0.0001 -0.0006 -0.0001 0.0006 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0004 0.0006 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ 0.0001 -0.0002 -0.0008 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0002 0.0004 0.0000 -0.0007 -0.0001 -0.0001 -0.0005 59 H1 1s 0.0258 -0.0015 -0.0008 -0.0071 -0.0191 -0.0027 0.0180 0.0091 0.0213 0.0318 60 H1 1s 0.0370 0.0016 -0.0013 0.0381 0.0590 -0.0627 -0.0390 0.0056 -0.0861 -0.1352 61 H23 1s -0.0225 -0.0046 -0.0035 -0.0157 -0.0340 0.0036 0.0332 -0.0059 0.0391 0.0702 62 H23 1s -0.0368 -0.0035 0.0010 0.1037 0.0688 0.0380 -0.0088 -0.0070 -0.1622 -0.2948 63 O1 1s 0.0364 -0.0007 -0.0036 -0.0216 -0.0449 -0.0312 0.0283 0.0255 0.0281 0.0481 64 O1 1s -0.0490 -0.0068 0.0158 0.0762 0.1441 0.1694 -0.0739 -0.1178 -0.1047 -0.1977 65 O1 2px 0.0555 -0.0096 0.0023 0.0162 0.0260 0.0462 -0.0048 -0.0443 -0.0158 -0.0048 66 O1 2px 0.0617 -0.0051 -0.0035 -0.0119 0.0286 0.0966 -0.0323 -0.0833 -0.0098 0.0159 67 O1 2px 0.0030 0.0051 -0.0043 -0.1388 -0.1976 0.3682 0.1325 -0.1002 0.2770 0.4400 68 O1 2pz 0.0041 -0.0297 0.1097 -0.0212 -0.0012 -0.0436 0.0334 -0.0448 0.0085 0.0273 69 O1 2pz -0.0019 -0.0284 0.1044 -0.0312 -0.0113 -0.0623 0.0556 -0.0554 0.0227 0.0578 70 O1 2pz -0.0166 -0.0418 0.0696 0.2224 -0.1493 -0.1917 -0.0898 -0.5111 -0.2497 0.0151 71 O1 3d0 -0.0021 -0.0004 -0.0009 -0.0007 -0.0006 -0.0036 -0.0018 0.0020 -0.0008 0.0002 72 O1 3d1+ -0.0008 -0.0022 0.0032 0.0011 -0.0011 0.0010 -0.0005 0.0012 -0.0007 0.0003 73 O1 3d2+ 0.0023 0.0003 -0.0005 0.0011 0.0022 0.0030 -0.0009 -0.0023 -0.0006 -0.0007 74 O23 1s -0.0345 -0.0022 0.0026 -0.0410 -0.0817 0.0333 0.0582 -0.0194 0.0513 0.1097 75 O23 1s 0.0461 0.0125 -0.0139 0.1437 0.2436 -0.1727 -0.2035 0.0995 -0.2197 -0.3889 76 O23 2px -0.0714 0.0075 0.0082 -0.0128 -0.0054 0.0841 0.0106 -0.0649 0.0084 -0.0151 77 O23 2px -0.0705 0.0068 0.0011 0.0133 0.0019 0.0474 0.0304 -0.0440 -0.0034 -0.0614 78 O23 2px -0.0676 0.0043 -0.0126 0.2547 0.0318 0.5854 0.1979 -0.2919 -0.2231 -0.2532 79 O23 2py 0.0963 -0.0023 0.0071 -0.0229 -0.0450 0.0106 0.0293 -0.0071 0.0274 0.0515 80 O23 2py 0.1020 0.0070 0.0005 0.0306 -0.0407 0.0696 0.1061 -0.0526 0.0175 0.0070 81 O23 2py 0.0402 0.0115 -0.0073 0.2738 0.3656 -0.0034 -0.0508 0.0475 -0.4109 -1.2815 82 O23 2pz -0.0294 0.0457 -0.0897 -0.0430 0.0034 0.0362 0.0640 0.0468 0.0298 0.0532 83 O23 2pz -0.0225 0.0407 -0.0876 -0.0668 -0.0066 0.0431 0.0900 0.0551 0.0534 0.1054 84 O23 2pz -0.0420 0.0564 -0.0627 0.3582 -0.2206 0.4959 -0.2761 0.3163 -0.3575 0.0301 85 O23 3d2- -0.0010 0.0000 0.0004 0.0016 0.0031 -0.0039 -0.0024 0.0024 -0.0008 -0.0016 86 O23 3d1- -0.0010 -0.0027 0.0019 -0.0019 0.0020 0.0000 -0.0005 0.0003 0.0001 -0.0002 87 O23 3d0 0.0024 0.0006 0.0009 -0.0010 -0.0004 0.0039 -0.0027 -0.0024 -0.0014 0.0012 88 O23 3d1+ 0.0009 0.0000 0.0022 -0.0013 0.0012 0.0012 0.0002 0.0027 0.0007 -0.0005 89 O23 3d2+ 0.0025 0.0016 0.0004 -0.0010 -0.0019 -0.0005 0.0013 0.0005 0.0006 -0.0003 90 N12 1s 0.0052 0.0038 -0.0076 0.0082 0.0289 0.0037 0.0255 -0.0048 0.0113 -0.0352 91 N12 2px -0.0208 -0.0175 0.0205 -0.0096 -0.0188 -0.0191 0.0050 0.0613 0.0100 0.0243 92 N12 2px -0.0281 -0.0337 0.0616 0.0062 0.0109 -0.0012 0.0616 -0.0155 0.0484 -0.0335 93 N12 2py -0.0230 -0.0158 0.0408 -0.0158 -0.0296 -0.0008 0.0249 -0.0396 0.0183 0.0657 94 N12 2py -0.0518 -0.0307 0.0525 0.0143 -0.0220 0.0231 0.1574 -0.1406 0.1083 0.1292 95 N12 2pz -0.0241 -0.0182 0.0303 -0.0048 -0.0398 0.0056 -0.0695 -0.0238 -0.0719 0.0961 96 N12 2pz -0.0336 -0.0339 0.0577 -0.0126 -0.0097 0.0009 -0.0246 -0.0802 -0.0685 0.0860 97 N3 1s -0.0050 -0.0047 0.0080 0.0041 0.0123 -0.0076 0.0069 0.0095 0.0028 -0.0156 98 N3 2px -0.0098 -0.0082 0.0210 0.0067 -0.0012 -0.0077 -0.0362 0.0012 -0.0323 0.0175 99 N3 2px -0.0294 -0.0269 0.0452 -0.0093 -0.0299 0.0127 -0.0908 -0.1502 -0.0941 0.0754 100 N3 2pz 0.0321 0.0298 -0.0510 -0.0100 -0.0191 0.0139 0.0047 0.0083 -0.0037 0.0512 101 N3 2pz 0.0515 0.0553 -0.0924 -0.0241 -0.0034 0.0120 0.0492 0.0775 0.0349 0.0610 102 N45 1s 0.0071 -0.0065 0.0103 0.0467 0.0024 0.0149 0.0069 0.0050 -0.0278 -0.0415 103 N45 2px -0.0223 0.0221 -0.0287 -0.0176 -0.0321 -0.1069 0.0231 -0.0361 0.0121 0.0278 104 N45 2px -0.0327 0.0448 -0.0630 0.0297 -0.0655 -0.1220 0.1138 -0.0425 -0.0015 -0.0325 105 N45 2py -0.0342 0.0312 -0.0509 -0.0299 -0.0432 0.0491 0.0402 0.0457 0.0466 0.1089 106 N45 2py -0.0384 0.0305 -0.0507 0.0689 -0.1142 0.1417 0.1708 0.1469 0.0408 0.1941 107 N45 2pz 0.0288 -0.0274 0.0416 0.1017 -0.0430 -0.0019 0.0777 0.0210 -0.1161 -0.0558 108 N45 2pz 0.0483 -0.0456 0.0678 0.0507 0.0618 -0.0301 -0.0182 0.0861 -0.2013 -0.2537 109 N6 1s -0.0084 0.0076 -0.0098 0.0236 -0.0012 -0.0158 0.0036 0.0004 -0.0155 -0.0196 110 N6 2px -0.0457 0.0418 -0.0554 0.0185 0.0232 -0.0087 -0.0241 0.0184 -0.0261 -0.0507 111 N6 2px -0.0670 0.0591 -0.0792 -0.0149 0.0514 0.1032 -0.0954 0.0523 -0.0422 -0.0616 112 N6 2pz -0.0336 0.0317 -0.0375 0.0519 -0.0242 -0.0003 0.0452 -0.0012 -0.0582 -0.0397 113 N6 2pz -0.0412 0.0459 -0.0591 0.0328 0.0096 0.0356 0.0381 0.0066 -0.0901 -0.1292 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0792 -0.0569 -0.0444 -0.0332 -0.0284 -0.0176 -0.0048 0.0090 0.0133 0.0299 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0031 -0.0013 -0.0003 -0.0012 -0.0056 -0.0080 -0.0003 0.0211 0.0092 -0.0010 2 FE1 1s -0.0065 -0.0025 0.0020 0.0000 -0.0109 -0.0174 0.0012 0.0401 0.0000 0.0081 3 FE1 1s -0.0084 -0.0040 -0.0113 -0.0142 -0.0168 -0.0183 -0.0058 0.0754 0.0992 -0.0430 4 FE1 1s 0.1497 -0.0179 0.3510 0.1138 -0.4472 -0.1682 -0.5621 -0.1138 -2.1147 0.8594 5 FE1 1s 0.1988 0.2135 3.8642 -0.1043 2.7137 0.5068 -0.7131 -5.1537 1.0841 -2.0518 6 FE1 1s -0.2448 0.3067 1.9561 0.2166 0.5431 0.2820 0.1664 -2.0237 -0.1999 -0.4401 7 FE1 2px -0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px -0.0166 0.0041 0.0033 -0.0085 0.0059 0.0168 0.0089 0.0007 -0.0056 -0.0114 9 FE1 2px -0.0192 -0.0002 0.0018 -0.0165 -0.0037 0.0035 -0.0033 -0.0130 -0.0006 0.0072 10 FE1 2px 0.4906 -0.2039 -0.0207 0.3737 -0.0063 0.2084 0.0794 0.0440 -0.0225 -0.0503 11 FE1 2px 0.0123 1.2033 0.0347 0.1112 0.4239 0.5304 0.3467 0.9681 -0.3499 -0.9903 12 FE1 2pz 0.0007 -0.0008 -0.0001 -0.0001 0.0012 -0.0031 -0.0042 0.0062 -0.0064 -0.0001 13 FE1 2pz 0.0049 -0.0060 -0.0011 -0.0010 0.0087 -0.0225 -0.0307 0.0453 -0.0468 -0.0008 14 FE1 2pz 0.0088 -0.0062 0.0048 0.0053 0.0431 -0.0141 -0.0222 -0.0129 0.0154 -0.0115 15 FE1 2pz -0.0875 0.0309 -0.3132 -0.1557 -0.2603 0.2140 0.7311 0.5206 0.3086 -0.0390 16 FE1 2pz 0.1996 -0.3184 -1.2666 -0.1287 -1.1269 -0.5294 -0.6450 3.7428 -0.6080 1.2498 17 FE1 3d0 -0.0046 0.0011 0.0114 -0.0010 -0.0372 -0.0100 -0.0451 0.0752 0.0732 0.0182 18 FE1 3d0 -0.0032 0.0019 0.0266 -0.0008 -0.0316 -0.0104 -0.0814 0.0207 0.0061 -0.0027 19 FE1 3d0 -0.0102 0.0309 -0.3546 0.2508 0.4771 0.0031 0.3424 -0.9419 0.4332 0.0776 20 FE1 3d1+ 0.0141 -0.0284 0.0019 0.0074 0.0070 0.0672 0.0031 -0.0106 -0.0054 0.0035 21 FE1 3d1+ -0.0139 0.0031 0.0012 -0.0022 0.0161 0.0438 0.0022 0.0023 -0.0004 -0.0005 22 FE1 3d1+ -0.1547 -0.0020 -0.0166 0.0869 -0.2862 -0.2074 -0.1706 -0.2630 -0.0020 0.3165 23 FE1 3d2+ -0.0109 0.0174 -0.0016 -0.0069 0.0163 0.0379 -0.0085 0.0264 0.0000 -0.0136 24 FE1 3d2+ 0.0152 -0.0261 0.0020 -0.0125 0.0264 0.0300 0.0082 0.0288 0.0051 -0.0236 25 FE1 3d2+ -0.2793 0.5851 -0.0351 0.3746 -0.2836 -0.0661 -0.1799 -0.1705 -0.0964 0.2966 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ 0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ 0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0015 -0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s -0.0012 -0.0023 0.0059 0.0080 0.0451 0.0015 0.0569 0.0302 0.0389 0.0884 31 FE2 1s -0.0045 -0.0053 0.0067 0.0170 0.1021 0.0023 0.1126 0.0595 0.0722 0.1865 32 FE2 1s 0.0043 -0.0048 0.0404 0.0247 0.1124 0.0071 0.2040 0.1090 0.1603 0.2730 33 FE2 1s 0.0407 -0.0226 -0.1778 0.0009 -0.1213 -0.3022 -2.2408 -1.0397 -2.0297 -1.8842 34 FE2 1s 0.3212 -0.3991 -3.5048 0.1419 -1.5140 -0.5985 1.9882 6.4651 1.7367 2.9851 35 FE2 1s -0.0865 -0.2032 -2.1429 -0.2566 -1.0398 -0.1192 -0.1645 1.6531 -0.1102 0.2114 36 FE2 2px -0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0042 0.0014 0.0040 -0.0002 -0.0065 37 FE2 2px -0.0143 -0.0006 -0.0006 -0.0315 0.0282 0.0312 0.0105 0.0292 -0.0018 -0.0476 38 FE2 2px -0.0059 0.0059 -0.0013 0.0043 0.0165 0.0245 0.0070 0.0192 -0.0043 -0.0271 39 FE2 2px 0.2996 -0.3538 0.0173 -0.0150 -0.3636 -0.4398 -0.1837 -0.4758 0.1100 0.6446 40 FE2 2px -1.1585 -0.3873 0.1016 -1.4899 0.5620 -0.4845 0.2398 0.0920 0.1669 -0.4125 41 FE2 2pz -0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0024 0.0016 -0.0015 0.0029 -0.0044 42 FE2 2pz -0.0097 0.0067 -0.0147 -0.0156 -0.0817 0.0177 0.0122 -0.0113 0.0212 -0.0324 43 FE2 2pz -0.0089 0.0046 -0.0016 -0.0006 -0.0160 0.0051 -0.0173 -0.0472 -0.0069 -0.0066 44 FE2 2pz 0.1731 -0.1242 0.0811 0.0891 0.7703 -0.2128 0.1609 1.1159 -0.2632 0.5889 45 FE2 2pz -0.1404 -0.1267 -2.9988 -0.4298 -2.1052 0.1223 1.2817 2.4751 0.2828 0.5740 46 FE2 3d0 0.0032 0.0037 0.0715 0.0049 -0.0125 0.0013 -0.0169 -0.0106 0.0324 0.0006 47 FE2 3d0 -0.0019 0.0068 0.0351 0.0043 -0.0709 -0.0066 -0.0499 -0.0017 -0.0435 -0.0029 48 FE2 3d0 0.0445 -0.1453 -0.5273 -0.3269 0.8429 0.1826 1.2368 1.0692 0.1961 0.0284 49 FE2 3d1+ 0.0045 0.0474 -0.0017 0.0073 -0.0024 -0.0102 -0.0046 -0.0051 -0.0008 0.0164 50 FE2 3d1+ 0.0337 -0.0018 -0.0041 0.0088 0.0027 0.0085 0.0009 0.0033 0.0017 -0.0154 51 FE2 3d1+ -0.0795 -0.3200 0.0590 -0.2539 -0.0454 -0.0873 0.1044 0.0460 0.0055 -0.1496 52 FE2 3d2+ -0.0489 -0.0266 0.0058 -0.0096 0.0001 -0.0084 0.0058 0.0013 -0.0033 -0.0020 53 FE2 3d2+ 0.0138 -0.0298 0.0051 -0.0045 -0.0001 0.0098 0.0107 0.0109 -0.0005 -0.0147 54 FE2 3d2+ -0.3323 0.3420 -0.0699 0.0914 0.0350 -0.2035 -0.1471 -0.1793 0.0854 0.2166 55 FE2 4f0 0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 -0.0015 -0.0002 -0.0013 -0.0003 56 FE2 4f1+ 0.0012 0.0004 0.0002 -0.0021 0.0011 0.0008 -0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ -0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 -0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 -0.0001 -0.0003 -0.0008 0.0008 59 H1 1s 0.0267 -0.0510 -0.0158 0.0018 0.0105 0.0145 -0.0384 -0.0196 -0.0721 0.0020 60 H1 1s -0.2771 0.3127 0.0448 -0.1465 0.1138 -0.1123 -0.1406 0.0543 -0.2758 -0.1907 61 H23 1s -0.0032 0.0395 -0.0283 0.0031 0.0533 -0.0475 -0.0346 -0.0093 -0.1362 -0.0476 62 H23 1s 0.1871 -0.2879 0.0582 0.1207 -0.1674 0.0483 -0.4223 -0.1499 -0.5180 -0.2392 63 O1 1s 0.0430 -0.0437 -0.0006 0.0276 -0.0120 -0.0095 -0.0563 -0.0277 -0.0219 0.0069 64 O1 1s -0.0532 0.0388 0.0219 -0.0561 0.0352 0.0529 0.1512 0.1011 0.0703 -0.0127 65 O1 2px -0.0668 0.1242 0.0295 -0.0064 -0.0429 -0.0519 -0.0065 0.0078 0.0581 -0.0763 66 O1 2px -0.0191 0.1290 0.0339 0.0161 -0.0285 -0.0831 0.0572 0.0166 0.1722 -0.1042 67 O1 2px 1.3944 -1.7483 -0.1914 0.6827 0.0112 0.3707 -0.4157 -0.4676 -0.5387 1.0255 68 O1 2pz 0.0186 0.0146 0.0550 0.0582 -0.0875 0.0305 0.0110 0.0206 -0.0700 -0.0368 69 O1 2pz 0.0179 0.0140 0.0823 0.0650 -0.2079 0.0358 0.0118 0.0309 -0.1245 -0.0131 70 O1 2pz -0.2658 -0.2995 -0.4124 -0.3608 0.5796 -0.7092 -0.5101 -0.9136 0.7873 0.1238 71 O1 3d0 0.0021 0.0012 0.0005 0.0021 -0.0017 -0.0028 -0.0003 -0.0026 0.0029 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0010 -0.0003 0.0018 -0.0025 -0.0060 -0.0065 0.0007 -0.0050 73 O1 3d2+ -0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 -0.0021 -0.0006 -0.0099 -0.0047 74 O23 1s -0.0109 0.0368 0.0071 -0.0253 0.0422 -0.0135 -0.0598 0.0089 -0.0609 -0.0959 75 O23 1s -0.0576 -0.0131 0.0337 0.0691 -0.1300 0.0273 0.1458 -0.0221 0.1593 0.4105 76 O23 2px 0.0848 0.0262 -0.0235 -0.0878 0.1224 -0.0557 0.1012 0.0671 -0.0596 -0.0738 77 O23 2px 0.1133 0.0287 -0.0210 -0.1314 0.1601 -0.0960 0.1186 0.1105 -0.1641 -0.1667 78 O23 2px 0.0961 -0.1578 -0.0747 1.4007 -1.8469 0.3845 -1.0426 -1.3817 0.6679 1.5709 79 O23 2py -0.0983 0.1023 -0.0466 0.0607 0.0848 -0.0704 0.0363 0.0112 -0.0880 0.1313 80 O23 2py -0.0823 0.1198 -0.0427 0.1026 -0.0079 -0.1172 -0.0391 -0.0248 -0.2650 0.2021 81 O23 2py 0.9837 -1.5957 0.2741 -0.2865 -1.0528 0.7861 0.2084 -0.1060 1.1042 -0.8874 82 O23 2pz -0.0110 -0.0039 0.1099 -0.1017 -0.1470 -0.0291 -0.0133 0.0109 -0.0862 -0.0501 83 O23 2pz -0.0065 0.0093 0.1631 -0.1566 -0.3084 -0.0103 0.0072 0.0483 -0.1608 -0.0486 84 O23 2pz 0.2003 0.3635 -0.8693 1.4539 0.8337 0.1377 -0.6945 -0.7210 0.6939 -0.6712 85 O23 3d2- 0.0027 -0.0041 -0.0027 0.0028 -0.0003 -0.0022 -0.0053 -0.0046 -0.0152 -0.0030 86 O23 3d1- -0.0017 -0.0034 0.0028 -0.0003 -0.0043 -0.0021 0.0119 0.0057 -0.0004 0.0134 87 O23 3d0 -0.0021 -0.0008 0.0019 -0.0019 0.0007 0.0049 0.0012 -0.0002 0.0038 -0.0014 88 O23 3d1+ 0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 0.0028 0.0049 0.0012 0.0091 89 O23 3d2+ 0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 0.0042 0.0029 0.0096 0.0009 90 N12 1s -0.0072 -0.0015 0.0040 0.0013 -0.0135 -0.0038 0.0006 0.0466 -0.0570 0.0131 91 N12 2px 0.0519 -0.0226 -0.0136 -0.0333 -0.0244 -0.2300 -0.0242 -0.1136 0.1052 0.0714 92 N12 2px 0.2666 -0.2520 -0.0912 -0.0886 0.0106 -0.6229 0.0576 -0.3227 0.3533 0.2134 93 N12 2py -0.0143 0.0032 -0.0231 0.0457 0.0463 0.1671 -0.0976 -0.0177 0.0921 0.0252 94 N12 2py -0.1220 0.1446 -0.1762 0.2546 0.0688 0.4849 -0.2368 -0.1194 0.2626 0.2614 95 N12 2pz 0.0315 -0.0247 0.0333 -0.0193 -0.0052 -0.0231 0.1983 -0.2259 -0.0512 -0.0786 96 N12 2pz 0.0726 -0.0720 0.1187 -0.0801 -0.0678 -0.0436 0.5169 -0.5996 -0.1303 -0.3738 97 N3 1s -0.0003 0.0014 0.0018 -0.0025 -0.0101 -0.0096 -0.0032 0.0158 -0.0256 0.0166 98 N3 2px -0.0116 0.0158 0.0134 0.0086 -0.0097 0.0874 0.0331 -0.0991 -0.0177 0.0793 99 N3 2px 0.0045 0.0170 0.0848 0.0627 -0.0950 0.2338 -0.0065 -0.3150 -0.0506 0.2712 100 N3 2pz -0.0099 0.0330 0.0017 0.0017 0.0331 0.0741 0.0489 -0.0897 0.0172 -0.0328 101 N3 2pz -0.0605 0.1153 0.0295 -0.0024 0.0122 0.2014 0.0882 -0.2236 0.0408 -0.1017 102 N45 1s -0.0034 -0.0121 -0.0018 0.0055 0.0772 -0.0020 0.0003 -0.0028 -0.0134 0.0195 103 N45 2px 0.2078 0.1497 0.0337 0.2193 -0.0821 -0.0340 0.0229 0.0262 0.0024 -0.1195 104 N45 2px 0.7395 0.3062 0.0888 0.6197 -0.2123 -0.0735 0.1518 0.0609 0.0008 -0.4412 105 N45 2py -0.1200 -0.1221 0.0952 0.0328 -0.0977 -0.0097 -0.0227 0.0059 -0.0048 -0.1283 106 N45 2py -0.4645 -0.2698 0.1913 0.0391 -0.1484 -0.0671 -0.0591 -0.1233 -0.0148 -0.3414 107 N45 2pz -0.0779 -0.0734 0.2591 0.1369 0.2076 -0.0597 0.0469 0.0452 0.0535 0.0122 108 N45 2pz -0.1590 -0.2875 0.6542 0.4450 1.4299 -0.1583 0.5793 0.5705 0.3388 -0.0800 109 N6 1s 0.0021 0.0058 -0.0002 0.0136 0.0259 -0.0113 -0.0073 -0.0145 -0.0099 0.0374 110 N6 2px -0.0155 -0.0358 -0.0437 0.1765 0.0285 -0.0428 0.0502 0.0011 0.0037 0.0506 111 N6 2px -0.0314 -0.0773 -0.0997 0.5913 -0.0332 -0.2349 0.0616 -0.0490 0.0300 0.3694 112 N6 2pz 0.1028 0.0666 0.1188 -0.0923 0.0807 0.0347 -0.0519 -0.0231 0.0200 0.1021 113 N6 2pz 0.3057 0.1574 0.3071 -0.3188 0.4850 0.0734 -0.0280 0.0280 0.1149 0.4865 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0506 0.0751 0.0908 0.1098 0.1241 0.1566 0.1627 0.1974 0.2026 0.2182 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0301 -0.0048 0.0573 -0.0075 -0.0810 -0.0421 0.0237 -0.0003 -0.0110 -0.0068 2 FE1 1s -0.0579 -0.0095 0.1102 -0.0049 -0.1626 -0.0560 0.0376 0.0096 -0.0111 -0.0113 3 FE1 1s -0.1018 -0.0181 0.2040 -0.0705 -0.2554 -0.2652 0.1229 -0.0436 -0.0815 -0.0320 4 FE1 1s 0.7727 0.6157 -1.6688 1.4590 0.0271 3.2276 -1.3053 0.0031 0.2519 0.1347 5 FE1 1s -1.8167 4.3138 -5.5379 5.1489 -5.4926 -6.5465 3.0328 5.3223 -0.8715 -2.1109 6 FE1 1s -0.2312 0.5025 -0.5608 0.5642 -0.3160 -0.4693 0.2724 0.3494 0.1095 -0.0927 7 FE1 2px 0.0021 0.0044 0.0028 0.0024 -0.0004 -0.0063 -0.0138 -0.0059 0.0055 -0.0003 8 FE1 2px 0.0150 0.0318 0.0203 0.0177 -0.0027 -0.0462 -0.1002 -0.0427 0.0398 -0.0024 9 FE1 2px 0.0167 0.0300 0.0306 0.0246 0.0037 -0.0334 -0.0763 -0.0376 0.0445 -0.0177 10 FE1 2px -0.2472 -0.7717 -0.6592 -0.3475 -0.1634 0.3863 1.0230 0.4916 -0.7589 0.2673 11 FE1 2px -0.6224 0.4692 -0.7595 -0.6094 -0.3146 -0.3370 -0.8967 0.0874 0.0934 -0.5807 12 FE1 2pz -0.0010 -0.0004 0.0027 -0.0024 0.0011 -0.0125 0.0067 0.0008 0.0015 -0.0003 13 FE1 2pz -0.0069 -0.0027 0.0196 -0.0173 0.0080 -0.0909 0.0488 0.0060 0.0108 -0.0025 14 FE1 2pz -0.0230 0.0152 -0.0017 0.0102 -0.0197 -0.0941 0.0486 0.0363 0.0341 -0.0062 15 FE1 2pz 0.3157 -0.6289 0.1728 -0.8485 1.6935 1.0709 -0.7454 -0.6139 -0.6983 0.2143 16 FE1 2pz 0.8330 -1.4531 1.6571 -1.5788 1.1916 1.5296 -0.7813 -1.4621 -0.1001 0.4321 17 FE1 3d0 -0.0066 0.0188 -0.0203 0.0293 -0.0596 0.0389 -0.0123 -0.0668 -0.0668 -0.0074 18 FE1 3d0 0.0058 0.0516 -0.0704 0.0575 -0.0502 0.0285 -0.0061 -0.0983 -0.0837 -0.0048 19 FE1 3d0 -0.3747 -0.1641 0.8675 -0.0668 -0.4129 -0.3352 0.3503 2.2840 2.6209 0.0763 20 FE1 3d1+ 0.0206 0.0027 0.0008 -0.0070 -0.0017 -0.0289 -0.0480 -0.0087 0.0012 -0.0343 21 FE1 3d1+ 0.0216 0.0141 -0.0026 -0.0292 -0.0057 0.0030 0.0272 0.0175 -0.0420 -0.0247 22 FE1 3d1+ -0.2615 -0.1263 0.0093 0.1133 0.0903 0.1495 0.0814 -0.0512 0.1181 -0.3202 23 FE1 3d2+ 0.0083 0.0187 0.0017 -0.0001 0.0003 0.0085 0.0295 0.0257 -0.0404 0.0030 24 FE1 3d2+ 0.0269 0.0138 0.0036 0.0143 -0.0021 -0.0224 -0.0078 0.0186 -0.0302 0.0527 25 FE1 3d2+ -0.5400 -0.1991 -0.0833 -0.0843 0.0582 0.0784 -0.3156 -0.1671 0.5959 -0.2152 26 FE1 4f0 -0.0011 0.0009 0.0002 0.0011 -0.0019 0.0007 0.0006 0.0015 0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0002 0.0006 0.0012 0.0003 -0.0003 -0.0003 -0.0004 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 -0.0003 -0.0004 -0.0002 0.0002 0.0009 0.0011 -0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 0.0006 0.0005 -0.0017 0.0017 -0.0010 -0.0007 -0.0008 0.0000 30 FE2 1s -0.0127 0.0181 -0.0181 0.0286 -0.0100 0.0152 -0.0028 -0.0188 0.0039 0.0047 31 FE2 1s -0.0287 0.0370 -0.0389 0.0656 -0.0320 0.0465 -0.0148 -0.0443 -0.0015 0.0109 32 FE2 1s -0.0319 0.0621 -0.0552 0.0675 0.0193 -0.0206 0.0336 -0.0418 0.0587 0.0122 33 FE2 1s 0.2080 -0.2566 0.2717 0.0453 -1.2953 1.7886 -1.0714 -0.6300 -1.6725 -0.1279 34 FE2 1s 0.9467 -4.4756 6.5228 -5.7005 5.2036 4.6053 -2.1607 -4.7863 1.4191 2.0527 35 FE2 1s 0.4118 -0.4922 0.3881 -0.6052 0.6586 0.3395 -0.1891 -0.5571 -0.1290 0.1202 36 FE2 2px 0.0011 -0.0110 0.0015 0.0163 0.0015 -0.0013 0.0002 -0.0039 0.0022 -0.0032 37 FE2 2px 0.0080 -0.0812 0.0113 0.1206 0.0113 -0.0098 0.0017 -0.0287 0.0163 -0.0234 38 FE2 2px -0.0117 -0.0544 0.0087 0.0660 0.0140 -0.0056 -0.0079 -0.0135 0.0070 -0.0426 39 FE2 2px 0.2963 1.2923 0.1113 -1.2957 -0.1654 0.1482 0.0572 0.2102 -0.0835 0.7793 40 FE2 2px 0.9791 0.0814 0.3750 0.4702 -0.0030 0.4048 0.8920 -0.0120 0.0044 0.0057 41 FE2 2pz -0.0007 -0.0001 0.0010 0.0037 -0.0122 0.0095 -0.0051 0.0054 -0.0030 -0.0023 42 FE2 2pz -0.0053 -0.0004 0.0077 0.0277 -0.0900 0.0703 -0.0382 0.0403 -0.0224 -0.0169 43 FE2 2pz -0.0096 0.0368 -0.0373 0.0582 -0.0709 0.0247 -0.0060 0.0197 0.0040 -0.0083 44 FE2 2pz 0.2447 -0.6008 0.4870 -0.9329 1.3433 0.3341 -0.3081 -1.4302 -0.9265 0.2734 45 FE2 2pz 0.6120 -1.4440 1.7401 -1.8128 1.7823 1.3062 -0.6612 -1.3978 0.1617 0.5237 46 FE2 3d0 -0.0081 0.0211 -0.0073 0.0213 -0.0425 0.0068 0.0079 -0.0473 -0.0091 0.0016 47 FE2 3d0 0.0179 0.0252 -0.0208 0.0224 -0.0143 0.0472 -0.0085 -0.0503 -0.0144 0.0031 48 FE2 3d0 0.0713 -1.0932 0.5012 -1.1001 1.3038 -0.2581 -0.4982 0.8766 -0.9552 -0.1231 49 FE2 3d1+ -0.0138 0.0120 -0.0182 -0.0410 -0.0140 0.0061 -0.0041 -0.0267 0.0430 0.0273 50 FE2 3d1+ 0.0004 -0.0388 0.0180 0.0447 0.0061 0.0062 -0.0017 -0.0311 0.0429 0.0022 51 FE2 3d1+ 0.3537 0.2742 -0.0854 0.1388 -0.0409 -0.3313 -0.1774 0.8295 -1.1949 0.4701 52 FE2 3d2+ 0.0018 0.0245 -0.0108 -0.0087 -0.0011 -0.0248 -0.0292 0.0405 -0.0763 -0.0225 53 FE2 3d2+ 0.0201 0.0065 0.0096 0.0311 0.0115 -0.0294 -0.0340 0.0349 -0.0463 0.0338 54 FE2 3d2+ -0.1145 -0.3891 0.1689 -0.1309 -0.0784 0.7185 0.9376 -1.0185 1.7288 0.4417 55 FE2 4f0 0.0005 0.0005 -0.0008 0.0011 0.0004 -0.0005 0.0007 0.0004 0.0014 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 0.0009 0.0001 0.0001 -0.0003 -0.0005 -0.0037 57 FE2 4f2+ -0.0001 -0.0009 0.0011 0.0013 0.0007 0.0004 -0.0002 -0.0008 0.0009 -0.0028 58 FE2 4f3+ 0.0001 0.0010 -0.0006 0.0019 -0.0021 0.0019 -0.0011 0.0000 -0.0012 -0.0004 59 H1 1s -0.0075 0.0034 0.0055 -0.0233 0.0911 -0.0237 0.0290 0.0329 0.0068 -0.1539 60 H1 1s 0.0571 0.0226 -0.0451 -0.2504 0.8524 -0.2513 0.4967 0.1208 0.1604 -2.1311 61 H23 1s 0.0600 -0.0241 -0.0353 -0.0388 0.1162 -0.0796 0.0139 0.0433 0.0744 0.1684 62 H23 1s 0.4102 -0.0866 -0.3724 -0.2599 1.0027 -1.0860 0.1668 0.1758 0.4875 2.1820 63 O1 1s 0.0087 0.0039 -0.0234 -0.0422 0.0801 -0.0201 0.0536 0.0008 -0.0212 -0.0210 64 O1 1s 0.0124 -0.0909 0.1670 0.4781 -0.4430 0.1942 -0.5691 -0.0976 0.0392 0.1696 65 O1 2px 0.0491 0.0141 -0.0497 -0.0426 0.0054 -0.0199 -0.0061 0.0074 -0.0356 0.2189 66 O1 2px 0.0885 -0.0101 -0.0621 -0.1343 -0.0687 -0.0571 -0.0113 0.1376 -0.1023 0.7118 67 O1 2px -0.2355 -0.2934 0.4620 0.4986 -0.7171 0.5188 -0.8484 0.3085 -0.4183 1.7192 68 O1 2pz -0.0597 -0.0013 -0.0461 -0.0787 -0.0729 -0.0839 -0.0310 0.0150 0.0368 0.0031 69 O1 2pz -0.1045 0.0140 -0.1929 -0.1438 -0.1528 -0.1937 -0.0758 0.0547 0.0992 0.0253 70 O1 2pz 0.9857 0.8308 2.9686 -0.4484 0.6301 1.4727 0.6270 -1.0521 1.5362 0.8978 71 O1 3d0 -0.0001 -0.0006 -0.0014 -0.0018 -0.0087 0.0140 0.0004 -0.0046 0.0051 0.0065 72 O1 3d1+ 0.0013 0.0066 0.0138 -0.0048 -0.0027 -0.0036 -0.0010 -0.0022 -0.0002 -0.0001 73 O1 3d2+ 0.0015 -0.0007 0.0002 -0.0022 0.0081 0.0029 -0.0016 0.0042 0.0059 -0.0159 74 O23 1s 0.0561 0.0039 -0.0644 -0.0031 0.1268 -0.0902 0.0043 -0.0734 0.0271 0.0323 75 O23 1s -0.2289 0.0517 0.1562 -0.1048 -0.8462 0.9784 -0.0289 0.3523 -0.2441 -0.2451 76 O23 2px 0.0606 0.0093 -0.0385 -0.0111 -0.1152 0.0340 -0.0188 -0.0843 0.1698 0.0506 77 O23 2px 0.1679 0.0494 -0.1727 -0.0760 -0.2072 0.1158 0.0291 -0.2502 0.3783 0.1701 78 O23 2px -1.3439 -0.9664 0.6183 0.7598 1.4537 -0.8238 0.2539 -1.0971 1.2517 1.3598 79 O23 2py -0.0142 0.0212 0.0231 0.0104 -0.0780 -0.0159 -0.0029 0.1313 -0.1128 0.2085 80 O23 2py 0.0650 0.1255 -0.1024 0.0547 -0.1010 -0.0869 -0.0077 0.2144 -0.3992 0.6978 81 O23 2py 0.7492 0.5901 -0.6734 -0.5611 1.0251 -1.8319 0.4557 -0.0084 -0.7575 1.3251 82 O23 2pz 0.0567 0.0026 0.1138 0.0761 -0.0523 -0.0748 0.1345 0.0720 0.0218 -0.0304 83 O23 2pz 0.1536 0.0876 0.1385 0.2267 -0.0499 -0.1435 0.2942 0.1949 0.0895 -0.0831 84 O23 2pz -1.6944 -2.3709 1.2493 -1.8383 0.0848 1.0871 -1.3974 -0.8990 1.0410 0.3702 85 O23 3d2- 0.0070 -0.0024 -0.0029 -0.0114 0.0103 0.0033 0.0015 0.0210 -0.0040 0.0157 86 O23 3d1- 0.0067 0.0133 -0.0072 0.0027 0.0105 0.0038 -0.0116 0.0038 0.0013 -0.0022 87 O23 3d0 -0.0003 0.0018 0.0007 0.0104 -0.0130 0.0146 -0.0145 0.0000 -0.0154 -0.0085 88 O23 3d1+ 0.0066 0.0000 -0.0027 0.0080 0.0062 0.0090 0.0091 0.0002 0.0067 0.0018 89 O23 3d2+ 0.0005 0.0085 -0.0042 -0.0090 -0.0098 0.0016 0.0096 0.0047 -0.0184 -0.0082 90 N12 1s 0.0009 -0.0109 0.0522 -0.0236 -0.0309 -0.0459 -0.0338 -0.0326 0.0112 0.0016 91 N12 2px 0.1407 -0.1967 -0.1183 0.0460 0.0002 -0.0360 -0.0855 0.0289 -0.0028 -0.0440 92 N12 2px 0.5625 -0.8781 -0.4673 0.1189 0.0652 0.0069 -0.3343 0.5077 -0.0560 -0.1442 93 N12 2py 0.0991 0.0666 -0.0600 -0.0061 0.0556 0.0891 -0.0114 0.0555 0.0836 0.0334 94 N12 2py 0.2062 0.0680 -0.1332 -0.1631 0.4169 0.9688 0.1701 0.8044 0.7354 0.0444 95 N12 2pz -0.1253 0.0515 0.0033 0.0486 0.1225 0.0564 0.0097 -0.1441 -0.0718 0.0853 96 N12 2pz -0.3494 0.1669 -0.1575 0.1091 0.7629 0.8166 0.1860 -1.2558 -1.2607 0.3821 97 N3 1s -0.0035 -0.0193 0.0265 -0.0077 -0.0092 0.0108 0.0573 0.0024 -0.0171 0.0031 98 N3 2px 0.1556 -0.0868 0.0272 -0.0480 -0.0669 -0.0592 0.0015 -0.0443 -0.0346 -0.0110 99 N3 2px 0.4720 -0.3841 -0.0456 -0.2202 -0.4242 -0.3177 0.4552 -0.3789 -0.6191 -0.1628 100 N3 2pz 0.0740 0.0050 -0.0747 -0.0369 0.0083 0.0137 -0.0490 -0.0841 -0.0485 -0.0610 101 N3 2pz 0.2562 0.0275 -0.2898 -0.1077 0.1485 0.0698 -0.6576 -0.6879 -0.2813 -0.1492 102 N45 1s 0.0112 0.0035 -0.0278 0.0631 0.0016 -0.0213 0.0371 -0.0134 -0.0008 0.0172 103 N45 2px 0.1003 0.0463 0.1348 0.0258 0.0439 -0.0023 -0.0575 0.0769 -0.0817 -0.0454 104 N45 2px 0.4482 0.3864 0.5936 0.2085 0.1915 -0.2134 -0.5793 0.9074 -1.0056 -0.3559 105 N45 2py 0.0053 -0.0872 0.0146 -0.1429 -0.0185 0.0549 -0.0140 0.0396 0.0083 0.0223 106 N45 2py -0.1993 -0.3731 0.0032 -0.9318 -0.2706 0.4995 -0.0122 0.1751 0.6045 0.0138 107 N45 2pz 0.0414 -0.0177 0.0576 -0.0096 0.0230 0.0576 -0.0015 0.0162 0.0452 -0.0423 108 N45 2pz 0.2247 -0.7786 0.6860 -0.3398 0.6850 0.2913 -0.0165 0.0659 0.1412 -0.0833 109 N6 1s -0.0190 0.0362 -0.0257 -0.0263 -0.0008 -0.0175 -0.0127 -0.0051 -0.0027 -0.0164 110 N6 2px 0.0228 0.0699 -0.0343 0.0093 -0.0142 -0.0113 0.0260 -0.0296 0.0351 0.0259 111 N6 2px 0.0719 0.5135 -0.1768 -0.2771 -0.0345 -0.0108 0.1923 -0.4706 0.3028 0.0007 112 N6 2pz -0.0933 -0.0429 0.0153 -0.0285 0.0293 -0.0066 -0.0539 0.0465 -0.0195 0.0672 113 N6 2pz -0.3869 -0.1783 0.1358 -0.6131 0.3519 -0.1427 -0.4688 0.4233 -0.4928 0.1495 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2644 0.2796 0.3017 0.3492 0.3755 0.3822 0.6493 0.7118 0.7846 0.7961 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0028 0.0021 0.0176 -0.0112 0.0606 0.0779 0.0342 -0.0033 0.0020 0.0093 2 FE1 1s 0.0018 -0.0017 0.0381 -0.0194 0.1093 0.1395 0.1018 -0.0083 0.0107 0.0093 3 FE1 1s 0.0263 0.0319 0.0496 -0.0538 0.2724 0.3538 -0.0062 -0.0062 -0.0264 0.0794 4 FE1 1s -0.3476 -0.3848 0.1514 0.3459 -1.4919 -2.8262 0.3865 0.0330 0.9400 -0.0228 5 FE1 1s 1.7510 3.3981 0.6486 1.8844 -9.7965 8.6064 2.1199 -0.3077 -4.4113 -0.9312 6 FE1 1s 0.0400 0.1904 -0.3275 0.1766 -0.6617 0.4484 -0.0523 -0.0377 -0.0352 0.0427 7 FE1 2px -0.0011 -0.0004 0.0002 -0.0178 -0.0044 0.0021 0.0022 0.0035 0.0092 -0.0113 8 FE1 2px -0.0078 -0.0032 0.0012 -0.1300 -0.0323 0.0153 0.0166 0.0265 0.0685 -0.0844 9 FE1 2px -0.0350 -0.0002 0.0031 -0.1416 -0.0323 0.0083 -0.0080 -0.0150 -0.0408 0.0563 10 FE1 2px 1.1305 -0.6375 -0.1032 2.2346 0.5276 -0.1224 0.0731 0.3691 0.1640 -0.2422 11 FE1 2px -0.1544 0.4152 -0.0492 1.0450 0.4650 -0.3752 -0.1178 -0.3244 -0.2735 0.3436 12 FE1 2pz 0.0012 0.0014 -0.0040 0.0023 -0.0161 -0.0052 0.0125 -0.0008 0.0111 0.0015 13 FE1 2pz 0.0090 0.0100 -0.0291 0.0165 -0.1178 -0.0378 0.0928 -0.0061 0.0827 0.0115 14 FE1 2pz 0.0082 0.0092 -0.0425 0.0274 -0.1385 -0.1016 -0.0669 0.0076 -0.0711 -0.0548 15 FE1 2pz -0.0105 -0.0491 1.4453 -0.5342 2.5770 2.1842 0.5175 -0.0910 -0.3377 0.3061 16 FE1 2pz -0.2871 -0.7179 0.1968 -0.5221 2.2976 -1.9015 -0.5541 0.1153 0.7564 0.2231 17 FE1 3d0 0.0040 0.0244 -0.0562 0.0238 -0.0779 0.0311 -0.1437 0.0150 -0.2274 -0.2120 18 FE1 3d0 -0.0031 0.0215 -0.0898 0.0028 0.0020 0.0291 0.1951 -0.0196 0.3172 0.3079 19 FE1 3d0 -0.2683 -0.9580 -0.5091 -0.2509 0.7458 -3.0787 -1.2990 0.2329 0.8283 -0.5656 20 FE1 3d1+ -0.0855 -0.0035 0.0046 0.0094 -0.0048 0.0024 -0.0111 -0.0210 -0.0843 0.1549 21 FE1 3d1+ -0.0873 -0.0241 0.0007 0.0500 0.0203 -0.0063 0.0553 0.0784 0.2877 -0.4324 22 FE1 3d1+ 1.4729 1.2823 -0.0614 -2.3098 -0.1152 -0.2402 -0.1300 -0.4895 -0.4827 0.6416 23 FE1 3d2+ -0.0562 -0.0824 -0.0037 -0.0047 -0.0092 -0.0039 0.0011 0.0508 0.0193 -0.0033 24 FE1 3d2+ -0.0856 -0.1019 0.0043 -0.0049 -0.0283 0.0281 -0.0255 -0.1024 -0.1282 0.1048 25 FE1 3d2+ 1.9140 2.3345 -0.0071 0.6705 0.5905 -0.3413 0.0399 -0.2993 0.1483 -0.0107 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0005 -0.0036 0.0004 -0.0030 -0.0031 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 -0.0007 0.0021 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 0.0003 0.0006 0.0005 -0.0003 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0029 0.0019 0.0004 -0.0001 0.0008 0.0009 30 FE2 1s -0.0062 0.0012 -0.0929 -0.0012 0.0118 -0.0224 0.0100 0.0016 0.0026 -0.0042 31 FE2 1s -0.0122 0.0051 -0.1954 -0.0044 0.0335 -0.0563 0.0695 0.0031 -0.0369 -0.0278 32 FE2 1s -0.0250 -0.0080 -0.3228 0.0038 0.0060 -0.0451 -0.1785 0.0082 0.1971 0.0622 33 FE2 1s 0.1350 0.3196 2.4947 0.1691 -0.7062 0.8536 1.8548 -0.1819 -1.0802 0.1342 34 FE2 1s -1.5442 -3.3537 -0.5240 -1.9904 9.7401 -8.6120 -2.5382 0.3574 4.4928 0.8632 35 FE2 1s -0.0669 -0.1942 0.0871 -0.1805 0.8605 -0.3273 -0.1602 0.0414 0.0391 -0.0235 36 FE2 2px 0.0114 -0.0098 -0.0008 0.0121 0.0028 0.0001 -0.0002 -0.0185 0.0025 -0.0026 37 FE2 2px 0.0850 -0.0731 -0.0058 0.0901 0.0207 0.0007 -0.0015 -0.1404 0.0192 -0.0197 38 FE2 2px 0.0513 -0.0313 -0.0017 0.0601 0.0109 -0.0002 0.0026 0.0950 -0.0111 0.0134 39 FE2 2px -0.7619 0.2360 0.0401 -1.8895 -0.5065 0.1335 -0.0634 -0.4375 -0.1538 0.1703 40 FE2 2px -0.9092 0.7102 0.0576 -0.6499 -0.0584 -0.0804 0.0411 0.6345 0.0625 -0.1554 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0105 0.0129 -0.0232 0.0008 0.0071 -0.0014 42 FE2 2pz -0.0001 0.0212 -0.0885 0.0196 -0.0784 0.0965 -0.1757 0.0063 0.0538 -0.0103 43 FE2 2pz -0.0073 0.0089 -0.1413 0.0094 -0.0312 -0.0140 0.0914 -0.0042 0.0014 0.0242 44 FE2 2pz 0.1010 -0.0943 3.0443 -0.3388 1.4867 0.4305 0.4316 -0.0678 -0.1902 0.2724 45 FE2 2pz -0.3845 -0.8380 -0.0553 -0.5307 2.6922 -1.9322 -0.1469 0.0707 0.3526 -0.0366 46 FE2 3d0 -0.0094 -0.0191 0.0717 -0.0180 0.1431 -0.0174 -0.1256 0.0242 -0.2812 -0.2316 47 FE2 3d0 -0.0114 -0.0040 -0.0773 0.0047 -0.0418 0.0461 0.2507 -0.0499 0.6342 0.5255 48 FE2 3d0 0.5825 0.8370 1.8525 0.1335 -1.6719 2.5237 0.4967 -0.0938 -2.1690 -0.7736 49 FE2 3d1+ -0.0001 -0.0506 0.0032 -0.0141 -0.0269 0.0283 -0.0044 -0.1971 0.0293 -0.1614 50 FE2 3d1+ 0.0281 -0.0247 0.0010 0.0412 -0.0040 0.0133 0.0199 0.6557 -0.1027 0.3939 51 FE2 3d1+ 0.0374 1.6721 -0.0936 -1.7436 0.2965 -0.6545 -0.0968 -1.0630 0.0322 -0.2759 52 FE2 3d2+ 0.0407 -0.0139 -0.0124 -0.0139 0.0432 -0.0548 -0.0118 -0.0489 -0.0158 0.2159 53 FE2 3d2+ 0.0405 0.0089 0.0028 0.0088 -0.0395 0.0533 0.0266 0.2488 0.0117 -0.4644 54 FE2 3d2+ -1.6890 0.0577 0.2353 0.0571 -0.5690 0.6301 0.0313 -0.0911 0.1089 0.3263 55 FE2 4f0 -0.0004 -0.0001 -0.0004 0.0001 -0.0020 -0.0048 0.0006 -0.0002 0.0048 0.0022 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0008 -0.0006 0.0000 0.0020 -0.0004 0.0010 57 FE2 4f2+ 0.0026 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 0.0002 -0.0007 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 0.0006 0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0599 0.0166 -0.0407 -0.0158 0.0176 -0.0168 0.0755 0.0759 0.0088 0.1649 60 H1 1s -0.9418 0.6558 -1.0261 -0.0116 0.8579 0.5761 -0.3382 -0.0742 -0.0396 -0.2790 61 H23 1s 0.0623 -0.0253 -0.0803 -0.0036 -0.0096 0.0508 0.1681 -0.0986 0.2126 -0.0101 62 H23 1s 0.7957 -0.6493 -2.1912 -0.3731 1.3160 1.6169 -0.6986 0.1477 -0.2567 0.0084 63 O1 1s -0.0468 0.0489 0.0070 0.0416 -0.0039 -0.0394 -0.0195 0.0142 -0.0129 0.0022 64 O1 1s 0.5818 -0.8071 0.0996 -0.5054 -0.1658 0.1247 -0.0210 0.1594 -0.0404 0.2101 65 O1 2px 0.0632 -0.0593 0.1492 0.0112 -0.1248 -0.1467 0.0731 0.0504 -0.0050 0.0770 66 O1 2px 0.1657 -0.1126 0.4601 0.1480 -0.3708 -0.3650 0.0037 0.0689 -0.1126 0.0029 67 O1 2px 1.4477 -1.7777 1.0171 -0.5141 -1.1384 -0.3368 0.2670 0.0568 -0.1183 -0.0693 68 O1 2pz -0.0912 0.0169 0.1133 -0.1560 0.0408 0.0641 0.0215 0.0501 0.0116 -0.0411 69 O1 2pz -0.2545 0.0561 0.2557 -0.5086 0.1190 0.0978 0.0537 0.0329 -0.0532 0.0170 70 O1 2pz -2.0322 -1.7311 -0.7507 -0.7282 1.2928 -2.1212 -0.8457 0.6005 1.7976 0.1222 71 O1 3d0 0.0034 0.0083 0.0033 0.0034 0.0031 0.0076 -0.0224 -0.0005 -0.0281 -0.0381 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0121 0.0055 0.0103 0.0235 -0.0002 -0.0048 73 O1 3d2+ 0.0011 -0.0042 0.0028 -0.0072 -0.0065 -0.0072 0.0217 0.0183 0.0093 0.0472 74 O23 1s 0.0497 -0.0516 -0.0002 -0.0289 -0.0392 -0.0622 -0.0390 -0.0066 -0.0044 -0.0254 75 O23 1s -0.6030 0.7940 0.3297 0.4843 0.2236 -0.0838 0.0057 -0.1602 0.2863 -0.0070 76 O23 2px 0.1209 0.0042 -0.1574 -0.0530 0.0994 0.1773 -0.0603 -0.0812 0.0697 -0.2183 77 O23 2px 0.2580 0.1250 -0.4678 -0.0834 0.3398 0.4408 -0.0198 0.1422 -0.0999 0.3380 78 O23 2px 1.4429 -0.4539 -1.0065 -0.4564 0.1705 1.3946 -0.2078 -0.2619 0.3309 0.1349 79 O23 2py -0.0300 -0.0526 -0.2740 -0.0209 0.2124 0.2423 -0.1557 0.1205 -0.1248 0.1555 80 O23 2py -0.0833 -0.1585 -0.8335 0.0127 0.6464 0.6796 -0.0164 -0.0147 0.1239 0.0146 81 O23 2py 0.6802 -1.7525 -2.0942 -0.6881 1.1714 1.1646 -0.4707 0.2339 -0.0038 0.1506 82 O23 2pz 0.0998 -0.0462 0.2186 0.1182 0.1741 0.1209 0.0387 -0.0507 -0.0324 0.0349 83 O23 2pz 0.2829 -0.1396 0.4948 0.3814 0.4903 0.2017 0.1047 -0.0341 -0.1208 0.0347 84 O23 2pz 0.5733 -1.0711 -2.0264 -0.3579 4.7840 -6.1733 -1.8684 -0.2643 3.2188 0.6415 85 O23 3d2- -0.0089 0.0065 0.0051 0.0126 -0.0039 -0.0147 0.0386 -0.0111 0.0496 0.0389 86 O23 3d1- 0.0058 0.0145 -0.0166 -0.0080 -0.0259 -0.0087 -0.0113 0.0377 0.0211 -0.0135 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0034 0.0134 0.0008 -0.0470 0.0082 -0.0575 -0.0315 88 O23 3d1+ -0.0100 -0.0109 -0.0076 0.0137 -0.0223 0.0063 -0.0094 -0.0134 -0.0040 -0.0134 89 O23 3d2+ -0.0148 0.0086 -0.0045 0.0093 0.0156 -0.0062 -0.0255 0.0302 -0.0447 0.0455 90 N12 1s -0.0137 0.0170 -0.0052 0.0495 -0.0002 -0.0189 0.0557 0.0162 0.0756 -0.0576 91 N12 2px -0.0738 -0.0752 -0.0159 0.0500 -0.0059 -0.0901 -0.2226 0.0070 -0.1383 0.0227 92 N12 2px -0.9928 -1.3631 0.1242 -0.1562 0.2474 -0.0877 0.1783 0.2782 0.5585 -0.4775 93 N12 2py 0.0414 0.0556 -0.0286 0.0398 -0.0118 -0.1801 -0.4501 -0.0847 -0.4414 0.3064 94 N12 2py 1.0437 0.5063 0.1869 -0.2393 0.8921 -0.5413 0.1949 0.0780 0.6847 -0.3645 95 N12 2pz -0.0695 0.0089 -0.0270 0.0869 -0.0386 -0.0656 -0.2325 -0.0874 -0.2568 0.2304 96 N12 2pz -0.3370 -0.2984 -0.0579 0.4518 -0.1242 0.8157 0.8025 0.1283 0.5229 -0.2415 97 N3 1s 0.0110 -0.0213 -0.0048 -0.0459 -0.0197 -0.0074 0.0080 -0.0219 -0.0356 0.0550 98 N3 2px 0.0194 0.0385 0.0156 0.0203 0.0076 0.0857 0.1361 -0.0729 -0.0704 0.1762 99 N3 2px 0.6024 0.3399 -0.1508 0.0636 -0.2975 0.2317 0.1149 0.1218 0.0982 -0.3264 100 N3 2pz 0.0560 0.0000 -0.0353 -0.0789 0.0003 -0.0973 -0.1086 0.1516 0.1895 -0.3053 101 N3 2pz 0.2217 0.6293 -0.0181 -0.2594 0.0365 0.3003 0.3411 -0.3513 -0.3168 0.6514 102 N45 1s -0.0238 0.0400 0.0238 -0.0264 0.0088 -0.0171 0.0759 -0.0890 -0.0458 -0.0198 103 N45 2px 0.0244 0.0356 0.0835 -0.0417 -0.0780 0.1135 -0.3105 0.0144 0.1679 0.0011 104 N45 2px 0.7326 0.1432 -0.2267 -0.2137 -0.2685 0.0521 0.3679 -0.7272 -0.5032 -0.3178 105 N45 2py -0.0283 0.0458 0.1606 0.0310 -0.1437 0.2377 -0.5264 0.4914 0.2683 0.1494 106 N45 2py -0.3878 -0.1898 -0.1359 0.2702 -1.0873 0.9085 0.7051 -0.5455 -0.8912 -0.2203 107 N45 2pz 0.0195 -0.0783 -0.1017 -0.0005 -0.0006 -0.0385 0.2874 -0.3187 -0.2335 -0.0756 108 N45 2pz -0.0400 0.0088 0.5736 0.3340 -0.6097 0.8056 -0.6463 0.6706 0.0842 0.0054 109 N6 1s 0.0276 -0.0362 0.0103 0.0244 -0.0005 0.0037 0.0426 0.0833 -0.0364 0.0014 110 N6 2px -0.0504 0.0084 -0.0839 -0.0249 0.0357 -0.0840 0.3363 0.4059 -0.2392 0.0104 111 N6 2px -0.1888 -0.5331 0.1368 -0.0602 0.3262 -0.2044 -0.4355 -0.7461 0.5753 0.1715 112 N6 2pz -0.0137 0.0862 -0.0468 -0.0272 0.0141 -0.0367 0.1550 0.2989 -0.1252 -0.0512 113 N6 2pz 0.3114 0.3306 0.2326 -0.3277 -0.1722 0.1590 -0.3911 -0.6626 0.0880 -0.0696 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8341 0.8896 0.9948 1.0855 1.1539 1.1796 1.2086 1.2140 1.2471 1.2694 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 -0.0015 0.0018 -0.0018 0.0145 -0.0041 -0.0041 -0.0394 -0.0003 0.0152 2 FE1 1s 0.0477 0.0329 0.0107 -0.0059 0.0385 -0.0076 -0.0077 -0.0971 -0.0033 0.0348 3 FE1 1s -0.2574 -0.1683 -0.0234 0.0020 0.0359 -0.0169 -0.0218 -0.1047 0.0099 0.0547 4 FE1 1s 1.3147 1.1825 0.1362 0.0130 -0.9318 -0.0544 0.1806 0.9696 0.0440 -0.2011 5 FE1 1s -2.6405 -3.8253 -0.3814 0.0009 -1.5608 -0.1907 -0.1856 1.6887 0.2507 -1.0991 6 FE1 1s 0.1040 0.0709 -0.0065 -0.0088 0.1429 -0.1380 0.0062 -0.1848 -0.0218 -0.0816 7 FE1 2px 0.0040 -0.0127 -0.0007 0.0027 0.0009 -0.0005 0.0053 -0.0013 0.0002 -0.0046 8 FE1 2px 0.0302 -0.0954 -0.0053 0.0201 0.0070 -0.0035 0.0405 -0.0097 0.0018 -0.0349 9 FE1 2px -0.0038 0.0464 0.0002 -0.0089 0.0007 -0.0117 -0.0248 0.0103 0.0075 0.0295 10 FE1 2px -0.1433 0.1054 0.2186 0.1320 -0.1177 0.3544 -0.1921 -0.1313 0.0599 0.0516 11 FE1 2px -0.1584 0.4442 -0.1366 0.0318 0.0619 -0.2428 0.2206 0.1480 -0.2106 -0.1070 12 FE1 2pz 0.0148 0.0125 0.0020 -0.0002 -0.0002 0.0040 0.0014 0.0034 -0.0026 -0.0016 13 FE1 2pz 0.1106 0.0941 0.0151 -0.0018 -0.0014 0.0308 0.0106 0.0259 -0.0195 -0.0123 14 FE1 2pz 0.0164 -0.0193 -0.0054 0.0020 -0.0141 -0.0075 0.0010 0.0489 0.0120 -0.0201 15 FE1 2pz -0.8879 -0.5932 -0.0761 -0.0258 0.7443 -0.1745 -0.1616 -1.3710 0.0077 0.4876 16 FE1 2pz -0.2475 0.1353 0.0246 0.0197 0.1487 0.2179 -0.0285 -0.2124 -0.0982 0.1934 17 FE1 3d0 0.2309 0.0471 0.0039 -0.0057 0.0208 -0.0773 -0.0366 -0.3491 -0.0086 0.1164 18 FE1 3d0 -0.3649 -0.0845 -0.0066 0.0138 -0.1496 0.1567 0.0895 0.8566 0.0233 -0.2920 19 FE1 3d0 1.5263 1.0877 0.1489 0.0110 0.3650 0.3978 -0.0072 -0.4191 -0.2497 0.1887 20 FE1 3d1+ 0.0386 -0.0190 0.3016 -0.0999 -0.0904 0.2628 -0.0503 -0.0578 -0.1454 -0.0024 21 FE1 3d1+ -0.0341 -0.0789 -0.6209 0.1767 0.2105 -0.6038 0.0746 0.1328 0.3395 0.0544 22 FE1 3d1+ 0.0089 0.4613 0.7597 -0.3425 0.0432 -0.0708 0.2795 0.0747 0.0793 0.3554 23 FE1 3d2+ 0.0392 -0.1072 0.3995 -0.2452 0.0859 -0.2267 0.0415 0.0616 0.1427 0.1003 24 FE1 3d2+ -0.1065 0.2893 -0.8369 0.5558 -0.1952 0.5099 -0.0737 -0.1318 -0.3588 -0.2965 25 FE1 3d2+ 0.2225 -0.2162 1.1335 -0.7136 0.1194 -0.2460 0.1477 0.0598 0.4912 0.7692 26 FE1 4f0 0.0037 0.0019 0.0003 0.0001 -0.0024 0.0009 0.0009 0.0064 -0.0001 -0.0019 27 FE1 4f1+ 0.0010 -0.0007 0.0010 0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 0.0004 28 FE1 4f2+ 0.0005 -0.0015 0.0019 0.0008 -0.0009 0.0028 0.0014 -0.0010 -0.0020 -0.0016 29 FE1 4f3+ -0.0006 0.0002 -0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0003 0.0019 30 FE2 1s 0.0151 0.0157 0.0033 0.0008 -0.0067 0.0128 0.0077 0.0536 -0.0003 -0.0155 31 FE2 1s 0.0345 0.0295 0.0085 0.0023 -0.0182 0.0376 0.0220 0.1588 0.0053 -0.0355 32 FE2 1s 0.0587 0.0868 0.0088 0.0010 -0.0048 0.0155 0.0101 0.0430 -0.0301 -0.0629 33 FE2 1s -1.0501 -0.8636 -0.1258 -0.0155 -0.5917 -0.6150 -0.1016 -0.6379 0.2653 0.3981 34 FE2 1s 2.5434 3.6497 0.3956 0.0061 1.1141 0.0845 0.1421 -1.9699 -0.3949 1.0204 35 FE2 1s -0.1044 -0.0436 0.0009 0.0076 0.0755 0.1941 0.0011 0.2485 0.0625 0.1141 36 FE2 2px 0.0021 -0.0066 0.0064 0.0041 -0.0005 0.0022 0.0065 -0.0006 -0.0037 -0.0053 37 FE2 2px 0.0163 -0.0505 0.0489 0.0313 -0.0039 0.0168 0.0502 -0.0050 -0.0285 -0.0409 38 FE2 2px -0.0128 0.0381 -0.0272 -0.0479 0.0004 -0.0061 -0.0423 0.0002 0.0311 0.0286 39 FE2 2px 0.0858 -0.0487 -0.0939 0.4436 -0.0328 0.1033 -0.0666 -0.0566 0.1594 0.0645 40 FE2 2px -0.1675 0.1977 -0.1958 -0.2789 0.0285 -0.1256 -0.1808 0.1225 -0.4726 0.0364 41 FE2 2pz 0.0091 0.0052 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz 0.0692 0.0394 0.0035 0.0003 -0.0241 -0.0010 0.0007 0.0138 0.0021 -0.0002 43 FE2 2pz -0.0452 -0.0140 -0.0009 0.0011 -0.0058 0.0141 0.0100 0.0697 -0.0061 -0.0375 44 FE2 2pz -0.6614 -0.3990 -0.0541 -0.0196 0.0535 -0.5170 -0.1561 -1.4564 0.0964 0.6251 45 FE2 2pz 0.3815 0.5468 0.0534 0.0019 0.2412 0.1601 0.0322 -0.0025 0.1468 0.4574 46 FE2 3d0 0.1752 0.0248 0.0074 0.0040 -0.1466 0.0169 0.0244 0.2059 -0.0085 -0.0880 47 FE2 3d0 -0.3950 -0.0428 -0.0169 -0.0113 0.3520 -0.0920 -0.0735 -0.6624 0.0208 0.2795 48 FE2 3d0 -0.6495 -1.2899 -0.1337 -0.0086 -0.1649 -0.1571 -0.1016 -0.1360 -0.0760 -0.4252 49 FE2 3d1+ -0.1546 0.1713 -0.0893 -0.3920 -0.0426 0.1080 -0.0072 -0.0424 0.0594 0.0563 50 FE2 3d1+ 0.3234 -0.3561 0.1747 0.9509 0.0982 -0.2545 -0.0026 0.1109 -0.1832 -0.1473 51 FE2 3d1+ -0.3657 0.6743 0.2442 -0.3129 -0.0152 0.0866 0.5803 -0.0747 0.2989 0.3964 52 FE2 3d2+ 0.2594 -0.2611 -0.2333 -0.2230 -0.0128 0.0202 -0.0933 -0.0080 0.0351 0.0020 53 FE2 3d2+ -0.6261 0.6870 0.5421 0.5325 0.0330 -0.0559 0.2365 0.0325 -0.1336 -0.0080 54 FE2 3d2+ 0.8125 -1.3589 -0.4889 -0.1452 -0.0325 0.0270 -0.8611 -0.0087 -0.0572 -0.0882 55 FE2 4f0 -0.0002 0.0016 0.0004 0.0005 -0.0022 0.0016 0.0015 0.0081 0.0001 -0.0028 56 FE2 4f1+ -0.0001 0.0008 0.0016 -0.0034 -0.0005 0.0014 0.0009 -0.0004 -0.0021 0.0025 57 FE2 4f2+ -0.0008 0.0017 -0.0014 -0.0027 0.0005 -0.0019 -0.0029 0.0009 -0.0003 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0008 0.0008 0.0043 0.0007 -0.0016 59 H1 1s -0.0297 0.1349 0.1026 0.2340 -0.7950 0.1633 -0.3250 -0.2760 0.6202 0.3862 60 H1 1s -0.0988 0.0502 -0.3885 -0.6686 1.5362 -0.5572 0.6929 0.5861 -1.3182 -0.8722 61 H23 1s -0.0290 -0.1103 -0.0706 -0.2221 -1.1640 -0.9237 0.3440 0.1399 -0.5299 -0.2471 62 H23 1s 0.1577 -0.1437 0.3500 0.6499 2.0259 2.0436 -0.7335 -0.4900 0.9799 0.4974 63 O1 1s 0.0033 0.0144 0.0383 0.1225 -0.0252 0.0656 -0.0165 -0.0323 0.0106 0.0126 64 O1 1s -0.1251 0.0969 -0.0014 0.0483 -0.2070 -0.0121 -0.0594 -0.0932 0.2430 0.0510 65 O1 2px 0.0236 -0.0048 0.0648 0.0355 0.2513 0.0025 0.0387 0.1009 -0.2660 -0.0924 66 O1 2px 0.0483 0.0257 0.0981 0.3256 -0.2720 0.2159 -0.0153 -0.1334 0.0932 0.0103 67 O1 2px 0.1141 -0.0729 0.2948 0.6977 -0.9359 0.5636 -0.4011 -0.5164 0.8944 0.4421 68 O1 2pz -0.0084 -0.0020 0.1016 0.0831 0.0066 -0.0620 0.0701 0.1201 0.0299 -0.1488 69 O1 2pz -0.1261 -0.1419 -0.0183 0.1505 0.1356 -0.2209 -0.0421 -0.1686 0.0346 0.3304 70 O1 2pz 1.4737 0.8490 -0.4814 0.1461 0.2719 0.2527 -0.3218 -0.5044 -0.2229 -0.3961 71 O1 3d0 -0.0004 0.0168 -0.0221 0.0155 0.0429 -0.0158 0.0219 0.0060 -0.0667 -0.0394 72 O1 3d1+ -0.0168 -0.0185 0.0193 0.0520 0.0312 -0.0690 0.0137 -0.0158 0.0249 0.0202 73 O1 3d2+ -0.0100 0.0173 0.0277 0.0494 -0.1109 0.0298 -0.0564 -0.0337 0.0761 0.0528 74 O23 1s 0.0159 -0.0003 -0.0393 -0.1205 0.0193 -0.0869 0.0150 0.0218 0.0055 0.0144 75 O23 1s -0.1730 -0.2083 -0.0047 -0.0388 -0.3593 -0.2151 0.0526 -0.0136 -0.2463 -0.0158 76 O23 2px -0.0830 0.0258 -0.1285 0.1085 -0.1854 -0.2024 -0.0355 0.0225 -0.0061 0.0325 77 O23 2px 0.0057 0.0126 0.1798 0.0162 0.1155 0.2541 -0.0110 -0.0312 -0.1289 -0.1021 78 O23 2px 0.6652 -1.3699 0.6975 0.0877 0.5073 0.8532 -0.5058 -0.3162 0.9353 0.7384 79 O23 2py 0.0872 -0.0668 0.1529 -0.0159 -0.3538 -0.2322 0.0511 0.0029 -0.2080 -0.0081 80 O23 2py -0.1902 -0.0233 0.0077 0.3637 0.1934 0.4354 0.0116 -0.0836 0.0085 -0.1021 81 O23 2py -0.4994 0.7284 -0.0838 0.7401 0.9731 1.0440 -0.1645 -0.1600 0.4493 0.0120 82 O23 2pz 0.0337 0.0127 -0.0927 -0.0845 -0.0804 0.1083 -0.0380 0.2019 -0.0756 -0.1343 83 O23 2pz -0.3227 -0.2067 -0.0288 -0.1506 0.0581 0.1544 -0.0670 -0.5583 0.0810 0.2896 84 O23 2pz 2.3392 3.6980 0.9684 -0.1474 0.8082 -0.1005 0.6230 -0.6792 -0.2718 0.8482 85 O23 3d2- -0.0004 -0.0390 0.0165 -0.0491 -0.1355 -0.1170 0.0465 0.0276 -0.0640 -0.0306 86 O23 3d1- 0.0420 -0.0056 -0.0190 0.0630 0.0012 -0.0328 0.0162 0.0684 0.0117 -0.0306 87 O23 3d0 0.0478 -0.0176 0.0197 -0.0157 0.0603 0.0481 -0.0284 -0.0453 0.0554 0.0399 88 O23 3d1+ -0.0089 0.0303 0.0814 -0.0043 0.0025 -0.0242 0.0179 0.0452 0.0128 -0.0061 89 O23 3d2+ 0.0566 -0.0370 0.0765 0.0094 0.0809 0.0603 -0.0420 -0.0067 0.0198 0.0238 90 N12 1s 0.0817 0.0114 0.0105 -0.0041 0.0005 0.0126 -0.0017 0.0006 0.0035 0.0058 91 N12 2px -0.2781 -0.1210 -0.1652 0.0962 0.0895 -0.2631 -0.2470 0.0061 0.1241 0.1795 92 N12 2px 0.4337 0.1283 -0.2084 0.1175 0.1257 0.0992 0.1106 -0.1342 -0.1780 -0.2265 93 N12 2py -0.5138 -0.1163 0.0605 -0.0831 0.0304 -0.0991 0.2271 -0.1828 -0.0897 -0.1611 94 N12 2py 0.8166 0.4023 0.4001 -0.1702 0.2650 0.0685 -0.0931 -0.1522 0.2537 0.4709 95 N12 2pz -0.3005 -0.0551 -0.1112 0.0312 -0.0899 -0.0658 -0.0591 0.3066 0.1129 0.0401 96 N12 2pz 0.4881 0.0949 -0.0346 0.0185 -0.0293 -0.1037 -0.0114 -0.1388 0.0583 -0.1117 97 N3 1s 0.0224 0.0732 -0.0030 0.0031 0.0076 -0.0180 0.0082 0.0109 0.0003 -0.0055 98 N3 2px 0.1156 0.2767 0.0901 -0.0291 -0.1071 0.2096 0.0848 0.0454 -0.2569 -0.1845 99 N3 2px -0.2518 -0.4468 0.0993 -0.0836 -0.0223 -0.2776 -0.0197 0.1338 0.3770 0.1990 100 N3 2pz -0.1763 -0.4450 0.0679 0.0002 -0.1813 0.3837 -0.0385 -0.0834 -0.2180 -0.0927 101 N3 2pz 0.2447 0.8009 0.0845 -0.0597 0.1216 -0.4434 0.1795 0.1688 0.1491 0.0812 102 N45 1s -0.0117 -0.0525 0.0099 0.0170 0.0013 0.0013 0.0024 -0.0059 0.0185 0.0042 103 N45 2px 0.0092 0.1746 0.0025 -0.0563 0.0272 -0.1008 -0.7490 0.4113 -0.6144 0.6416 104 N45 2px -0.3070 -0.0528 0.0702 -0.0428 -0.0395 0.1481 0.8628 -0.2097 0.6683 -0.6419 105 N45 2py 0.1199 0.1671 -0.1992 -0.2210 -0.0703 0.2832 0.6727 0.2185 0.2854 0.2287 106 N45 2py -0.0123 -0.9936 -0.1218 0.1157 -0.0169 -0.0517 -0.7555 0.0381 -0.1113 -0.3725 107 N45 2pz -0.0082 -0.2536 0.0193 0.2205 0.0053 0.2619 0.4052 0.5573 0.1000 0.7344 108 N45 2pz 0.1382 0.0553 -0.0792 -0.0887 0.0576 -0.2727 -0.4219 -0.5376 -0.3752 -0.9144 109 N6 1s -0.0248 0.0093 -0.0144 -0.0172 0.0008 -0.0024 -0.0079 0.0032 -0.0100 0.0049 110 N6 2px -0.1248 0.0224 -0.1989 -0.2228 -0.0151 -0.0159 0.1763 -0.1718 -0.2674 0.3005 111 N6 2px 0.3511 -0.0188 0.0287 0.0815 -0.0066 0.0668 -0.1714 -0.0767 0.3506 -0.2198 112 N6 2pz -0.0979 0.0532 -0.0333 -0.2225 0.0191 0.0676 -0.3908 0.2781 0.3049 -0.3074 113 N6 2pz 0.1051 0.0137 0.0940 0.0872 0.0013 -0.0195 0.3988 -0.3324 -0.1409 0.2375 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2996 1.3208 1.3277 1.3881 1.4156 1.4430 1.4604 1.6375 2.1290 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0371 -0.0043 0.0013 -0.0030 -0.0070 0.0000 -0.0055 0.0014 0.0228 -0.0356 2 FE1 1s -0.0942 -0.0072 -0.0080 0.0129 -0.0259 -0.0024 -0.0431 0.0094 0.0117 -0.1472 3 FE1 1s -0.0901 -0.0288 0.0573 -0.1053 0.0212 0.0135 0.1441 -0.0274 0.3048 0.1499 4 FE1 1s 0.2572 0.1341 -0.3300 0.5821 -0.0345 -0.0340 -0.7491 0.1392 -2.0186 -0.5248 5 FE1 1s 2.5623 0.3722 0.0333 0.2176 0.6161 0.1086 4.5251 -0.9329 0.8248 -3.7817 6 FE1 1s 0.2499 0.0546 -0.1413 0.2281 0.0650 -0.0007 0.1732 -0.0311 0.1161 -0.3984 7 FE1 2px 0.0006 -0.0003 -0.0083 -0.0027 0.0100 0.0373 -0.0025 0.0092 0.0004 -0.0007 8 FE1 2px 0.0044 -0.0021 -0.0636 -0.0206 0.0765 0.2866 -0.0190 0.0705 0.0034 -0.0052 9 FE1 2px -0.0033 0.0231 0.0789 0.0232 -0.0530 -0.2485 0.0237 -0.0175 -0.0032 0.0064 10 FE1 2px 0.0950 -0.1544 -0.3969 -0.0884 0.0092 0.7041 -0.2492 -1.0406 0.0173 -0.0161 11 FE1 2px -0.1467 -0.4109 0.1972 0.0872 -0.2324 0.1028 0.0210 0.2155 -0.0172 0.0039 12 FE1 2pz -0.0009 -0.0002 0.0018 -0.0032 -0.0040 0.0013 0.0149 -0.0018 0.0183 -0.0136 13 FE1 2pz -0.0068 -0.0017 0.0138 -0.0243 -0.0306 0.0104 0.1146 -0.0142 0.1426 -0.1072 14 FE1 2pz 0.0662 0.0120 -0.0213 0.0390 0.0293 -0.0072 -0.0633 0.0062 -0.2093 0.0959 15 FE1 2pz -0.9306 -0.1768 0.1768 -0.3706 -0.0107 0.0393 0.3121 -0.0521 1.3012 0.8837 16 FE1 2pz -0.5083 -0.1537 0.3514 -0.5978 -0.1807 -0.0210 -0.8631 0.1647 -0.2510 1.1950 17 FE1 3d0 -0.2588 -0.0434 0.0433 -0.0795 -0.0357 -0.0108 -0.2078 0.0381 0.0859 0.0353 18 FE1 3d0 0.6438 0.1102 -0.1018 0.1929 0.0846 0.0263 0.5439 -0.1003 -0.1759 -0.1921 19 FE1 3d0 -0.6534 -0.1936 0.4353 -0.7415 -0.2874 0.0124 -0.8217 0.1757 -1.1987 -0.0630 20 FE1 3d1+ 0.0143 -0.2162 -0.1571 -0.0255 0.2482 0.0198 -0.0182 0.0409 0.0039 -0.0002 21 FE1 3d1+ -0.0202 0.5495 0.4844 0.1291 -0.5230 -0.3953 0.0876 -0.0246 -0.0094 0.0015 22 FE1 3d1+ 0.2304 -0.6347 0.1904 -0.0836 0.3643 -0.1007 0.0407 0.6920 -0.0111 0.0163 23 FE1 3d2+ 0.0607 0.0495 0.0127 -0.0642 -0.1545 -0.0024 0.0155 0.0392 -0.0036 0.0001 24 FE1 3d2+ -0.1688 -0.1685 -0.0688 0.1335 0.3405 0.2495 -0.0707 -0.1638 0.0089 -0.0009 25 FE1 3d2+ 0.5051 -0.6072 0.4501 0.1202 -0.1597 -0.2682 -0.0649 -0.3788 -0.0019 0.0018 26 FE1 4f0 0.0040 0.0002 -0.0003 0.0001 0.0003 0.0012 0.0129 -0.0019 0.0083 -0.0090 27 FE1 4f1+ -0.0005 -0.0002 0.0037 0.0032 -0.0039 -0.0117 0.0004 -0.0055 0.0001 0.0002 28 FE1 4f2+ -0.0007 -0.0001 0.0027 0.0024 0.0032 0.0129 -0.0026 -0.0067 0.0004 -0.0001 29 FE1 4f3+ -0.0040 -0.0001 -0.0001 -0.0009 0.0012 0.0008 0.0088 -0.0015 0.0069 -0.0048 30 FE2 1s 0.0326 0.0069 -0.0093 0.0163 -0.0028 -0.0012 -0.0095 0.0033 0.0347 -0.1796 31 FE2 1s 0.0778 0.0189 -0.0301 0.0506 -0.0038 -0.0010 -0.0083 0.0061 0.0753 -0.7092 32 FE2 1s 0.1178 0.0130 0.0036 0.0030 -0.0264 -0.0150 -0.1167 0.0229 0.1848 0.5628 33 FE2 1s -0.6904 -0.0466 -0.1734 0.2466 0.2868 0.0674 0.7098 -0.1672 -1.2175 -0.0705 34 FE2 1s -2.3952 -0.4258 0.2254 -0.6287 -0.6919 -0.1141 -4.4723 0.9281 -0.6495 4.3258 35 FE2 1s -0.2966 -0.0443 0.0801 -0.1366 -0.0432 0.0000 -0.1947 0.0345 0.0428 0.2910 36 FE2 2px -0.0027 0.0042 -0.0075 -0.0046 0.0077 0.0432 -0.0025 0.0125 0.0009 0.0026 37 FE2 2px -0.0206 0.0326 -0.0583 -0.0355 0.0598 0.3368 -0.0194 0.0981 0.0071 0.0208 38 FE2 2px 0.0169 -0.0436 0.0691 0.0461 -0.0578 -0.3220 0.0089 -0.1567 -0.0068 -0.0257 39 FE2 2px 0.0956 0.1717 -0.1188 -0.1198 0.0909 0.2221 0.1940 1.2634 -0.0094 0.0220 40 FE2 2px -0.1246 0.0789 0.0732 0.0873 0.1494 0.1731 -0.0460 -0.0835 0.0076 0.0127 41 FE2 2pz 0.0001 -0.0001 0.0004 -0.0009 0.0022 0.0018 0.0212 -0.0042 -0.0236 0.1241 42 FE2 2pz 0.0004 -0.0004 0.0035 -0.0068 0.0169 0.0137 0.1664 -0.0325 -0.1865 0.9973 43 FE2 2pz 0.0755 0.0123 -0.0120 0.0246 -0.0168 -0.0140 -0.1412 0.0294 0.2746 -1.2623 44 FE2 2pz -1.1356 -0.1794 0.0598 -0.1969 0.1287 0.0576 0.2417 -0.0620 -0.9170 1.6457 45 FE2 2pz -1.0497 -0.1155 -0.0290 -0.0224 -0.0965 -0.0091 -0.9295 0.1836 -0.0443 1.0988 46 FE2 3d0 0.1831 0.0253 -0.0112 0.0244 0.0110 0.0076 0.1618 -0.0273 0.0585 -0.0204 47 FE2 3d0 -0.5837 -0.0844 0.0393 -0.0874 -0.0328 -0.0191 -0.4785 0.0813 -0.1260 0.1011 48 FE2 3d0 1.0760 0.1144 0.0664 -0.0248 0.1286 -0.0260 0.8240 -0.1764 -0.7157 0.0565 49 FE2 3d1+ 0.0445 -0.0252 0.0529 0.0390 0.0109 -0.0436 -0.0014 -0.0244 -0.0004 -0.0005 50 FE2 3d1+ -0.1194 0.1264 -0.2167 -0.1572 0.0093 0.3355 0.0210 0.2967 0.0017 0.0022 51 FE2 3d1+ 0.2282 -0.3069 0.0011 -0.1735 0.1759 -0.1545 0.0472 0.6966 -0.0208 0.0230 52 FE2 3d2+ 0.0208 0.0307 -0.0387 -0.0068 -0.0595 -0.0093 0.0050 -0.0474 0.0000 -0.0031 53 FE2 3d2+ -0.0671 -0.0590 0.0786 -0.0104 0.2107 0.1695 -0.0095 0.2801 -0.0005 0.0105 54 FE2 3d2+ -0.0273 0.5690 0.2823 0.3796 -0.3657 -0.3977 0.1892 0.0608 0.0180 -0.0150 55 FE2 4f0 0.0060 0.0006 -0.0001 0.0004 0.0017 0.0012 0.0162 -0.0028 -0.0097 -0.0005 56 FE2 4f1+ 0.0005 -0.0025 0.0036 0.0028 0.0011 -0.0138 -0.0001 -0.0056 -0.0001 0.0001 57 FE2 4f2+ 0.0009 -0.0018 -0.0047 -0.0027 -0.0040 -0.0094 -0.0016 -0.0160 0.0000 -0.0007 58 FE2 4f3+ 0.0024 0.0005 -0.0013 0.0025 -0.0011 -0.0012 -0.0107 0.0019 0.0078 -0.0092 59 H1 1s 0.1930 0.2232 0.0761 0.0925 -0.1909 -0.2290 0.0146 -0.0965 0.2972 0.0358 60 H1 1s -0.4736 -0.4915 0.3395 -0.1795 0.2821 -0.7059 0.0232 -0.0749 1.0362 0.1316 61 H23 1s -0.4685 -0.2503 -0.1307 -0.0211 0.2210 0.2301 -0.0652 0.1095 0.5932 0.0721 62 H23 1s 1.1356 0.4894 0.0284 -0.4020 -0.5959 0.6728 0.0889 0.0936 2.0837 0.2340 63 O1 1s -0.0009 -0.0067 -0.1222 -0.0418 0.0505 0.0592 -0.0462 0.0043 -0.2915 -0.2560 64 O1 1s 0.0501 0.1412 0.0028 -0.0789 -0.0389 0.1830 -0.0590 0.0504 -0.2020 -0.4679 65 O1 2px -0.0413 -0.1737 0.1218 0.0286 0.0569 -0.7110 0.0447 -0.1683 0.5257 0.0662 66 O1 2px -0.0079 0.0761 -0.5277 -0.1091 0.1860 1.5262 -0.1121 0.3888 -1.6222 -0.1019 67 O1 2px 0.4268 0.3655 -0.2699 -0.0690 -0.0965 0.1284 0.0053 -0.0321 -0.7807 -0.0554 68 O1 2pz 0.1722 -0.0884 -0.0939 0.1128 -0.2092 0.1474 -0.6497 -0.6673 0.0044 0.0521 69 O1 2pz -0.4125 0.3174 0.2767 -0.2830 0.2100 -0.2816 1.1512 1.3311 -0.0049 -0.0343 70 O1 2pz -0.6217 0.0588 -0.2086 0.2557 -0.4794 0.0992 -1.4736 -0.1842 -0.2083 0.5228 71 O1 3d0 -0.0339 -0.0285 0.0112 -0.0059 0.0355 0.0516 -0.0206 0.0218 -0.0083 -0.2475 72 O1 3d1+ -0.0293 0.0319 0.0254 -0.0170 -0.0296 -0.0162 0.0673 0.1107 0.0013 -0.1312 73 O1 3d2+ 0.0291 0.0158 0.0219 0.0226 -0.0108 -0.0720 0.0057 -0.0217 0.0574 -0.1157 74 O23 1s -0.0414 0.0048 0.1019 0.0811 -0.0153 -0.0573 -0.0585 0.0083 -0.5743 -0.5041 75 O23 1s -0.1150 -0.1681 0.0435 0.0122 0.0633 -0.1818 -0.0982 -0.0254 -0.3840 -0.9137 76 O23 2px -0.0546 -0.0925 -0.9473 -0.5032 -0.0970 -0.6424 0.0160 -0.0715 -0.5349 -0.0635 77 O23 2px 0.0358 0.0011 1.3846 0.6929 0.2405 1.0737 -0.0419 0.1388 1.6435 0.0972 78 O23 2px 0.7430 0.3713 -0.3950 -0.0729 -0.5735 -0.7749 0.1529 -0.2747 0.7925 0.0166 79 O23 2py -0.1992 -0.1470 0.5914 0.4831 0.2386 -0.4439 -0.0291 -0.1633 -0.9057 -0.1099 80 O23 2py 0.2111 0.0566 -1.1788 -0.9180 -0.1973 1.1174 0.0040 0.4068 2.8099 0.1689 81 O23 2py 0.2084 0.2331 -0.0816 -0.0579 0.0979 0.5762 -0.0370 0.1362 1.3599 0.0767 82 O23 2pz 0.3458 0.2074 -0.0488 0.2139 0.0439 -0.3083 -0.8831 0.9442 -0.0016 0.1073 83 O23 2pz -0.7834 -0.5726 0.0534 -0.4145 0.0639 0.5606 1.4613 -1.8133 0.0237 -0.0925 84 O23 2pz -0.6647 -0.2439 0.0382 -0.1637 -0.2021 -0.2456 -2.9723 1.1222 -0.4597 1.0665 85 O23 3d2- -0.0494 -0.0319 -0.0816 -0.0449 0.0134 0.0629 -0.0062 0.0323 0.0958 -0.1884 86 O23 3d1- 0.0445 0.0517 0.0195 0.0152 -0.0405 -0.0287 -0.0480 0.1344 -0.0118 0.2220 87 O23 3d0 0.0284 0.0227 0.0053 -0.0214 -0.0427 -0.0539 -0.0220 -0.0138 -0.0191 -0.4832 88 O23 3d1+ 0.0334 0.0074 0.0005 -0.0062 -0.0402 -0.0130 -0.0325 0.0353 -0.0069 0.1121 89 O23 3d2+ 0.0336 -0.0178 -0.0824 -0.0515 -0.0037 -0.0369 0.0026 0.0094 -0.0559 0.1186 90 N12 1s 0.0072 0.0121 0.0005 0.0190 0.0120 -0.0101 0.0024 -0.0095 -0.0127 -0.0002 91 N12 2px 0.1863 -0.9611 -0.1270 0.4488 -0.4546 0.1054 0.0994 0.2595 0.0645 0.0056 92 N12 2px -0.4108 1.1325 0.0187 -0.4896 0.4254 -0.2008 -0.1303 -0.0433 -0.2029 0.0448 93 N12 2py -0.1745 0.6575 -0.3213 0.3532 -0.0934 -0.0442 0.0421 -0.0787 0.1248 0.0075 94 N12 2py 0.0548 -0.6310 0.5060 -0.2880 -0.0190 0.0066 -0.2330 -0.1386 -0.3688 0.0856 95 N12 2pz 0.0529 -0.1448 0.5545 -0.9677 0.0720 0.0161 -0.2304 -0.0057 -0.0335 0.0096 96 N12 2pz 0.1350 0.4066 -0.8176 1.2036 -0.1196 -0.0383 0.0385 -0.1676 0.2957 0.0702 97 N3 1s -0.0015 -0.0086 -0.0139 0.0001 -0.0015 0.0114 0.0018 0.0079 -0.0054 0.0000 98 N3 2px -0.1750 0.0116 0.0808 -0.1042 -0.7207 0.0226 0.0867 0.0942 -0.1026 -0.0068 99 N3 2px 0.3403 0.1636 0.0642 0.1402 0.5162 -0.1213 0.0124 -0.2240 0.2339 -0.0465 100 N3 2pz -0.0790 -0.0033 0.1019 -0.0537 -0.2333 -0.0337 -0.0125 0.0268 -0.0085 0.0015 101 N3 2pz 0.1476 -0.1523 -0.1410 0.3066 0.3427 0.0168 -0.0485 0.1904 0.1387 0.0466 102 N45 1s -0.0107 -0.0009 0.0096 0.0080 -0.0016 -0.0124 0.0050 0.0005 -0.0097 -0.0038 103 N45 2px -0.0766 0.2979 -0.0546 0.0664 -0.0426 0.1363 -0.0429 -0.1045 0.0601 -0.0643 104 N45 2px 0.2729 -0.5113 -0.0704 -0.1419 0.1180 -0.1512 0.0801 -0.0854 -0.1451 -0.1156 105 N45 2py -0.2029 -0.1631 -0.0992 0.0177 0.0080 -0.0219 -0.0320 0.0366 0.0945 -0.1114 106 N45 2py 0.4819 0.3994 0.2458 0.1972 -0.0807 -0.1387 0.2907 0.0239 -0.2189 -0.2076 107 N45 2pz -0.4915 -0.0135 -0.0708 0.1594 -0.0192 -0.0086 -0.1148 0.0037 0.0123 0.0893 108 N45 2pz 0.8307 0.1108 0.1385 -0.0855 -0.0203 0.0422 -0.0763 -0.1568 -0.2314 -0.0546 109 N6 1s -0.0101 0.0004 -0.0101 -0.0051 0.0045 0.0122 -0.0012 -0.0021 -0.0042 -0.0012 110 N6 2px 0.2853 0.0204 -0.0277 -0.0717 -0.0229 0.0391 -0.0038 -0.0312 -0.0585 0.0677 111 N6 2px -0.3759 -0.0089 0.1174 0.1106 -0.0552 -0.1620 -0.0614 0.0598 0.1329 0.1057 112 N6 2pz -0.4787 -0.0195 -0.0775 0.0621 0.0565 0.0140 -0.0442 0.0139 0.0103 0.0441 113 N6 2pz 0.7411 -0.0109 0.0322 -0.1368 -0.0741 -0.1089 -0.0149 0.1920 -0.1315 -0.0211 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2002 2.2391 2.2436 2.3164 2.4363 2.4669 2.4856 2.5586 2.6736 2.7056 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0010 -0.1054 -0.0170 -0.0024 -0.0028 -0.1530 -0.1587 0.0046 -0.0003 -0.0379 2 FE1 1s 0.0040 -0.3679 -0.0596 -0.0089 -0.0113 -0.6028 -0.6348 0.0189 -0.0003 -0.1139 3 FE1 1s -0.0033 0.1331 0.0230 0.0056 0.0094 0.4737 0.5014 -0.0168 -0.0039 -0.0705 4 FE1 1s -0.0068 1.0660 0.1523 0.0022 -0.0083 -0.3246 -0.5175 0.0233 0.0247 0.7401 5 FE1 1s 0.1332 3.5771 0.5545 0.0459 -0.0462 0.0009 1.3135 -0.0603 -0.0971 -1.1840 6 FE1 1s 0.0085 0.3522 0.0533 0.0037 -0.0032 -0.0428 0.1167 -0.0032 -0.0047 -0.0084 7 FE1 2px -0.0438 0.0019 -0.0111 -0.0848 -0.0279 0.0014 0.0011 0.0852 0.0377 -0.0048 8 FE1 2px -0.3476 0.0150 -0.0877 -0.6757 -0.2233 0.0108 0.0092 0.6861 0.3059 -0.0389 9 FE1 2px 0.4291 -0.0176 0.1012 0.8315 0.2985 -0.0147 -0.0118 -0.9112 -0.3689 0.0464 10 FE1 2px -1.0117 -0.0270 0.1688 -0.7123 -0.8016 0.0240 0.0164 1.1689 0.3349 -0.0026 11 FE1 2px -0.2892 -0.0051 0.0380 -0.2116 -0.1497 0.0048 0.0082 0.2848 0.1589 -0.0014 12 FE1 2pz 0.0012 -0.1032 -0.0157 -0.0013 -0.0003 -0.0068 -0.0683 0.0006 0.0023 0.0882 13 FE1 2pz 0.0097 -0.8188 -0.1249 -0.0106 -0.0025 -0.0539 -0.5485 0.0048 0.0189 0.7148 14 FE1 2pz -0.0106 1.0216 0.1561 0.0136 0.0032 0.1054 0.6903 -0.0068 -0.0234 -0.8671 15 FE1 2pz -0.0030 -1.9611 -0.2969 -0.0223 0.0008 -0.2828 -1.1017 0.0084 0.0106 0.0912 16 FE1 2pz -0.0296 -1.0792 -0.1644 -0.0120 0.0117 0.0366 -0.4523 0.0124 0.0195 0.1598 17 FE1 3d0 -0.0016 0.0065 0.0005 0.0002 0.0002 -0.0194 -0.0162 0.0005 0.0025 0.0681 18 FE1 3d0 0.0070 0.0579 0.0099 0.0009 -0.0017 0.0042 0.0859 -0.0019 -0.0074 -0.1490 19 FE1 3d0 -0.0198 0.4736 0.0685 0.0026 0.0092 0.1434 0.3189 0.0096 0.0154 0.0469 20 FE1 3d1+ -0.0560 0.0055 -0.0390 0.0123 -0.0351 0.0021 0.0012 0.0683 -0.0417 0.0043 21 FE1 3d1+ 0.2545 -0.0035 0.0419 -0.0043 0.1673 -0.0058 -0.0027 -0.1776 0.0855 -0.0225 22 FE1 3d1+ 0.2727 0.0340 -0.2528 0.0967 0.3793 -0.0079 -0.0011 -0.5618 -0.2808 0.0094 23 FE1 3d2+ 0.0234 -0.0002 -0.0071 0.1024 -0.0110 0.0000 0.0000 0.0158 0.0304 -0.0047 24 FE1 3d2+ -0.1135 -0.0056 0.0604 -0.2797 -0.0223 0.0010 0.0001 -0.0195 -0.0750 0.0201 25 FE1 3d2+ -0.1722 -0.0185 0.1161 -0.3914 0.0238 0.0063 0.0073 0.2675 0.0802 -0.0119 26 FE1 4f0 0.0003 -0.0061 -0.0011 -0.0001 -0.0003 -0.0126 0.0016 0.0003 -0.0006 -0.0232 27 FE1 4f1+ 0.0106 0.0006 -0.0055 -0.0015 0.0077 -0.0001 -0.0002 -0.0031 -0.0001 -0.0002 28 FE1 4f2+ -0.0107 -0.0016 0.0100 -0.0178 -0.0052 0.0002 -0.0001 0.0072 -0.0046 0.0018 29 FE1 4f3+ 0.0001 -0.0163 -0.0025 -0.0001 -0.0002 -0.0138 -0.0041 0.0001 -0.0006 -0.0226 30 FE2 1s 0.0022 0.0705 0.0089 -0.0004 0.0001 0.0852 -0.2932 0.0000 0.0036 -0.0037 31 FE2 1s 0.0091 0.2727 0.0340 -0.0018 0.0003 0.3263 -1.2120 0.0006 0.0160 0.0124 32 FE2 1s -0.0091 -0.1859 -0.0225 0.0022 0.0002 -0.2154 1.0973 -0.0020 -0.0188 -0.1305 33 FE2 1s 0.0169 -0.4052 -0.0655 -0.0100 -0.0082 -0.7287 -1.2526 0.0169 0.0228 0.4565 34 FE2 1s -0.1371 -3.6304 -0.5523 -0.0375 0.0596 0.6001 -0.3421 0.0407 0.0795 0.6784 35 FE2 1s -0.0081 -0.4054 -0.0622 -0.0051 0.0010 -0.0015 -0.1322 0.0041 0.0072 0.1347 36 FE2 2px 0.1245 0.0046 -0.0214 -0.0215 0.0756 0.0003 0.0000 0.0400 -0.0206 0.0002 37 FE2 2px 1.0046 0.0369 -0.1726 -0.1746 0.6166 0.0028 -0.0004 0.3291 -0.1706 0.0016 38 FE2 2px -1.2658 -0.0451 0.2084 0.2078 -0.8123 -0.0024 0.0006 -0.3825 0.1491 0.0012 39 FE2 2px 1.3144 0.0168 -0.0398 0.2399 1.0176 -0.0152 -0.0074 -0.4259 0.5325 -0.0157 40 FE2 2px 0.4031 0.0021 0.0039 0.0708 0.2457 -0.0031 -0.0002 -0.0507 0.1391 -0.0001 41 FE2 2pz -0.0023 -0.0417 -0.0058 0.0000 0.0010 0.0776 -0.0275 -0.0008 -0.0002 -0.0278 42 FE2 2pz -0.0182 -0.3371 -0.0471 -0.0003 0.0079 0.6348 -0.2251 -0.0066 -0.0014 -0.2289 43 FE2 2pz 0.0227 0.4583 0.0641 0.0007 -0.0104 -0.7740 0.2535 0.0081 0.0009 0.2752 44 FE2 2pz -0.0148 -1.5466 -0.2243 -0.0124 0.0131 0.1609 -0.3515 0.0012 0.0218 0.3482 45 FE2 2pz -0.0333 -1.2197 -0.1862 -0.0140 0.0097 0.1258 -0.2120 0.0121 0.0233 0.3683 46 FE2 3d0 0.0011 0.0280 0.0042 0.0004 -0.0006 -0.0161 0.0035 -0.0001 0.0005 0.0426 47 FE2 3d0 -0.0050 -0.1657 -0.0255 -0.0026 0.0012 0.0125 -0.0405 0.0016 0.0014 -0.0432 48 FE2 3d0 0.0451 -0.4250 -0.0511 0.0041 0.0072 0.1096 -0.2591 -0.0178 -0.0039 0.1162 49 FE2 3d1+ -0.0114 -0.0034 0.0253 -0.0432 -0.0273 0.0019 -0.0002 0.0762 -0.0972 0.0046 50 FE2 3d1+ 0.0346 0.0017 -0.0206 0.1757 0.0402 -0.0079 0.0000 -0.3656 0.4389 -0.0144 51 FE2 3d1+ 0.3972 -0.0189 0.1042 0.1203 0.6447 -0.0053 0.0025 -0.0554 0.1944 0.0009 52 FE2 3d2+ -0.0480 0.0009 -0.0072 0.0232 0.0531 0.0007 -0.0005 0.0583 -0.0613 0.0019 53 FE2 3d2+ 0.1150 -0.0079 0.0495 -0.0322 -0.1428 -0.0036 0.0018 -0.2447 0.2816 -0.0066 54 FE2 3d2+ 0.5250 -0.0007 0.0967 -0.0817 0.0632 0.0005 -0.0086 0.0855 0.0451 -0.0132 55 FE2 4f0 -0.0001 0.0080 0.0015 0.0002 -0.0004 -0.0130 0.0195 -0.0001 0.0002 0.0060 56 FE2 4f1+ -0.0033 0.0009 -0.0067 -0.0086 -0.0034 0.0005 0.0000 0.0180 -0.0217 0.0002 57 FE2 4f2+ -0.0112 0.0017 -0.0107 -0.0010 0.0038 0.0002 0.0000 0.0224 -0.0362 0.0012 58 FE2 4f3+ -0.0002 0.0013 0.0001 0.0001 0.0001 0.0128 -0.0168 -0.0002 -0.0004 -0.0103 59 H1 1s 0.0921 0.0361 -0.0150 -0.1223 0.0342 -0.0469 -0.1824 0.0354 -0.4373 -0.4020 60 H1 1s 0.2544 -0.0621 0.2011 -0.2826 0.1497 0.1277 0.3343 0.3500 0.4029 0.1133 61 H23 1s -0.1020 0.0585 0.0233 0.1206 -0.0360 -0.0948 -0.3589 -0.0329 0.4052 -0.7568 62 H23 1s -0.2674 -0.0551 -0.2135 0.2887 -0.1523 0.2469 0.6543 -0.3650 -0.4044 0.2460 63 O1 1s -0.2115 -0.0400 -0.7470 0.3265 -0.0809 -0.0966 -0.5734 -0.2834 -0.6787 -0.4093 64 O1 1s -0.4498 -0.1139 -1.1042 0.7002 -0.2390 -0.2647 -0.9745 -0.8001 -1.2366 -0.6163 65 O1 2px 0.1370 0.0238 -0.0732 -0.1514 0.0801 0.0354 -0.0721 0.1747 -0.0848 -0.1778 66 O1 2px -0.3663 0.0060 0.1097 0.3641 -0.2047 0.0066 0.2713 -0.3768 0.4556 0.6236 67 O1 2px -0.2433 0.1358 -0.1554 0.2934 -0.1659 -0.1535 -0.4423 -0.4350 -0.5232 -0.1002 68 O1 2pz -0.0137 -0.0124 0.0070 -0.0280 -0.0195 0.0924 -0.0491 0.0875 -0.0987 0.0504 69 O1 2pz 0.2954 -0.0695 -0.0444 0.1904 0.2168 -0.1869 0.0445 -0.4053 0.3302 -0.1231 70 O1 2pz 0.6647 -0.2022 -0.0384 0.2704 0.2559 0.0504 0.0759 -0.2147 0.0047 0.0964 71 O1 3d0 -0.1084 -0.3173 0.3909 0.3703 0.1581 0.2367 0.1290 0.1859 -0.3819 -0.3435 72 O1 3d1+ -0.2300 0.2833 0.0196 -0.2077 0.0082 0.3932 -0.1770 0.3829 -0.4903 0.1760 73 O1 3d2+ -0.0072 -0.1940 0.2770 0.1662 0.1416 0.2004 0.2534 0.2946 0.3970 0.2439 74 O23 1s 0.2265 -0.3763 0.6720 -0.3409 0.0801 -0.1889 -1.1388 0.2961 0.6584 -0.8531 75 O23 1s 0.4767 -0.6499 0.9655 -0.7259 0.2339 -0.5091 -1.9252 0.8257 1.2047 -1.3136 76 O23 2px 0.0764 -0.0069 -0.0188 -0.0139 0.0859 -0.0312 0.0739 0.1764 0.0333 0.1645 77 O23 2px -0.1986 -0.0247 -0.0449 0.0266 -0.2240 -0.0154 -0.2718 -0.4730 -0.0500 -0.5789 78 O23 2px -0.1084 -0.1298 0.0439 0.1337 -0.1701 0.1476 0.4215 -0.3906 -0.5754 0.1040 79 O23 2py 0.1261 -0.0034 -0.0758 -0.1670 0.0444 -0.0557 0.1270 0.1020 -0.1021 0.2904 80 O23 2py -0.3402 -0.0774 0.1222 0.4009 -0.1166 -0.0223 -0.4685 -0.1629 0.4963 -1.0186 81 O23 2py -0.2319 -0.1775 -0.2597 0.2642 -0.0981 0.2551 0.7521 -0.2969 -0.2796 0.2003 82 O23 2pz 0.0104 -0.0234 -0.0122 0.0289 0.0240 0.1787 -0.0988 -0.0909 0.1040 0.0800 83 O23 2pz -0.2908 -0.1512 0.0107 -0.1957 -0.2276 -0.3439 0.0954 0.4133 -0.3387 -0.1745 84 O23 2pz -0.7734 -0.4368 -0.0739 -0.2833 -0.2167 0.1212 0.1900 0.2541 0.0527 0.1927 85 O23 3d2- 0.1522 -0.2731 0.1169 -0.5084 -0.2803 0.3385 0.4329 -0.5541 -0.5115 0.4138 86 O23 3d1- 0.0953 -0.4781 -0.0930 0.0145 -0.5764 -0.6492 0.3114 0.5700 -0.4833 -0.2131 87 O23 3d0 0.1308 -0.4286 -0.4974 -0.3767 -0.1526 0.4768 0.2713 -0.2024 0.3532 -0.6595 88 O23 3d1+ -0.6203 -0.2785 -0.0477 -0.4581 1.0056 -0.3929 0.1789 -0.1928 -0.1698 -0.1248 89 O23 3d2+ 0.2263 0.0283 0.8783 -0.5453 -0.2079 -0.2024 -0.2592 -0.3483 -0.1339 -0.2254 90 N12 1s 0.0012 -0.0011 -0.0009 0.0006 -0.0004 -0.0031 -0.0086 0.0009 0.0010 0.0123 91 N12 2px 0.0339 -0.0525 -0.0324 -0.0130 0.0094 -0.0138 -0.0380 0.0049 0.0173 0.0315 92 N12 2px -0.0130 -0.0352 0.0212 0.2726 -0.0415 -0.0195 -0.0659 -0.1180 -0.0351 0.0284 93 N12 2py -0.0191 -0.0981 -0.0151 -0.0176 -0.0288 -0.0234 -0.0661 0.0402 0.0204 0.0555 94 N12 2py -0.0005 -0.0511 0.0054 -0.1608 0.0688 -0.0266 -0.1045 0.0452 0.0328 0.0425 95 N12 2pz -0.0007 -0.0491 -0.0281 -0.0238 -0.0182 -0.0086 -0.0607 0.0261 0.0189 0.0499 96 N12 2pz -0.0392 -0.0085 0.0863 0.0309 -0.0713 -0.0155 0.0691 0.1211 0.0574 0.0696 97 N3 1s -0.0011 -0.0011 0.0002 -0.0007 0.0007 -0.0017 -0.0042 -0.0016 -0.0009 0.0067 98 N3 2px -0.0007 0.0654 -0.0019 -0.0222 -0.0211 0.0152 0.0414 0.0416 0.0283 -0.0392 99 N3 2px 0.0042 0.0208 0.0304 0.0011 0.0358 0.0151 0.0608 -0.0315 -0.0028 -0.0273 100 N3 2pz 0.0021 -0.0297 0.0161 0.0211 0.0166 -0.0058 -0.0317 -0.0231 -0.0148 0.0272 101 N3 2pz 0.0354 0.0137 -0.0848 -0.0299 0.0711 -0.0100 0.0364 -0.1235 -0.0593 0.0402 102 N45 1s -0.0003 0.0029 -0.0010 -0.0012 0.0004 -0.0071 -0.0038 0.0021 -0.0025 0.0044 103 N45 2px 0.0130 0.0394 -0.0131 -0.0307 0.0009 -0.0244 0.0023 0.0333 -0.0092 0.0089 104 N45 2px -0.2352 0.0382 0.0260 0.1370 0.0385 -0.0168 -0.0798 -0.0395 -0.1288 0.0101 105 N45 2py 0.0441 0.0649 -0.0023 -0.0006 0.0525 -0.0436 0.0029 0.0204 -0.0228 0.0162 106 N45 2py 0.1641 0.0841 0.0296 -0.0779 -0.0590 -0.0260 -0.1410 0.0529 0.0048 -0.0034 107 N45 2pz -0.0404 -0.0471 0.0175 0.0146 -0.0283 0.0425 0.0139 -0.0187 0.0204 -0.0087 108 N45 2pz -0.0187 -0.0524 -0.0579 -0.0356 -0.1406 0.0164 -0.0677 -0.0098 -0.0485 -0.0444 109 N6 1s 0.0011 0.0009 0.0015 0.0009 -0.0011 -0.0035 -0.0015 -0.0017 0.0026 0.0020 110 N6 2px 0.0442 -0.0338 -0.0233 -0.0154 0.0480 0.0257 -0.0013 0.0323 -0.0251 -0.0077 111 N6 2px -0.0034 -0.0466 0.0141 -0.0032 -0.0306 0.0161 0.0762 0.0330 -0.0548 -0.0008 112 N6 2pz 0.0346 -0.0165 -0.0275 -0.0158 0.0270 0.0215 0.0066 0.0192 -0.0210 -0.0033 113 N6 2pz 0.0444 -0.0415 0.0510 0.0409 0.1543 0.0069 -0.0330 -0.0001 0.0475 -0.0231 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7296 2.8661 3.0804 3.2761 3.5249 4.9364 4.9456 4.9815 4.9864 5.2248 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0025 -0.2748 -0.0019 0.4817 0.4035 0.0000 -0.0241 -0.0004 0.0326 0.0149 2 FE1 1s -0.0080 -1.1305 -0.0083 2.1384 1.8673 0.0001 -0.1180 -0.0020 0.1637 0.0742 3 FE1 1s -0.0016 1.0126 0.0090 -2.3911 -2.3338 -0.0001 0.1589 0.0027 -0.2352 -0.1020 4 FE1 1s 0.0337 -0.1983 -0.0065 3.2376 3.2409 -0.0004 -0.3508 -0.0043 0.3764 0.1595 5 FE1 1s -0.0266 -0.1473 0.0243 -1.4312 -1.0721 0.0087 -0.1937 -0.0006 0.0848 0.3122 6 FE1 1s 0.0006 -0.0024 0.0011 0.1953 0.0072 0.0007 -0.0350 0.0001 0.0109 0.0405 7 FE1 2px 0.0805 0.0001 0.0285 -0.0002 0.0000 -0.0013 0.0000 0.0033 0.0000 -0.0001 8 FE1 2px 0.6541 0.0010 0.2364 -0.0013 0.0002 -0.0119 -0.0001 0.0302 0.0003 -0.0006 9 FE1 2px -0.7790 -0.0020 -0.2122 0.0019 0.0000 0.0177 0.0001 -0.0454 -0.0005 0.0013 10 FE1 2px -0.1474 0.0103 -0.8582 -0.0023 -0.0041 0.0037 -0.0009 0.0395 0.0010 0.0034 11 FE1 2px -0.0183 0.0035 -0.1177 0.0020 0.0061 -0.0129 -0.0009 -0.0069 0.0010 0.0023 12 FE1 2pz 0.0040 0.0575 0.0001 -0.0143 -0.0023 0.0000 0.0013 0.0000 -0.0013 -0.0007 13 FE1 2pz 0.0323 0.4707 0.0007 -0.1182 -0.0186 -0.0001 0.0113 0.0001 -0.0119 -0.0087 14 FE1 2pz -0.0388 -0.5565 -0.0009 0.2402 0.1666 0.0002 -0.0280 -0.0003 0.0389 0.0253 15 FE1 2pz -0.0004 -0.1797 -0.0024 -2.2327 -1.8051 -0.0013 0.2867 0.0038 -0.2599 -0.2187 16 FE1 2pz 0.0025 0.0492 -0.0049 -0.0573 0.0415 -0.0023 0.0763 0.0006 -0.0378 -0.1184 17 FE1 3d0 0.0025 -0.0436 -0.0003 -0.0611 -0.0512 -0.0001 0.0178 0.0002 -0.0178 -0.0081 18 FE1 3d0 -0.0051 0.1791 0.0022 0.3286 0.1138 0.0004 -0.0656 -0.0008 0.0448 0.0347 19 FE1 3d0 -0.0004 -0.2073 -0.0054 1.0339 0.7193 -0.0010 -0.0602 -0.0011 0.1357 0.0857 20 FE1 3d1+ -0.0697 0.0009 -0.1227 -0.0004 -0.0006 -0.0022 0.0000 -0.0030 -0.0001 0.0005 21 FE1 3d1+ 0.4121 -0.0038 0.5963 -0.0003 0.0016 -0.0053 0.0001 0.0388 0.0005 -0.0030 22 FE1 3d1+ 0.0088 -0.0020 0.2697 0.0061 0.0045 0.0050 -0.0009 -0.0271 -0.0015 -0.0024 23 FE1 3d2+ 0.0787 0.0001 0.0360 -0.0001 -0.0004 -0.0003 0.0000 0.0014 0.0000 0.0004 24 FE1 3d2+ -0.3631 0.0009 -0.2561 0.0002 0.0010 0.0049 0.0000 -0.0210 0.0001 -0.0005 25 FE1 3d2+ 0.1972 0.0044 -0.2767 0.0036 -0.0023 -0.0032 -0.0007 0.0324 -0.0013 0.0012 26 FE1 4f0 -0.0010 -0.0057 0.0004 0.0291 -0.0788 0.0002 -0.0157 -0.0001 -0.0921 -0.6946 27 FE1 4f1+ 0.0144 -0.0001 0.0392 0.0005 0.0010 -0.0098 0.0000 0.0678 0.0005 0.1559 28 FE1 4f2+ -0.0305 0.0003 -0.0609 0.0002 0.0000 0.0080 0.0000 -0.0640 -0.0001 0.0779 29 FE1 4f3+ -0.0012 -0.0133 0.0004 -0.0174 -0.0816 -0.0001 0.0244 0.0008 -0.0925 0.6925 30 FE2 1s 0.0002 -0.3616 -0.0031 -0.4623 0.2096 0.0002 0.0162 -0.0001 0.0289 -0.0195 31 FE2 1s 0.0020 -1.5733 -0.0142 -2.1236 0.9948 0.0011 0.0810 -0.0005 0.1499 -0.0971 32 FE2 1s -0.0074 1.6567 0.0163 2.5629 -1.2919 -0.0012 -0.1116 0.0009 -0.2268 0.1323 33 FE2 1s 0.0195 -1.4762 -0.0179 -3.7772 1.3494 0.0014 0.1774 -0.0008 0.3129 -0.2838 34 FE2 1s 0.0070 0.7619 -0.0204 1.3957 0.3675 -0.0097 0.2454 0.0016 -0.1366 -0.2757 35 FE2 1s 0.0046 -0.0236 -0.0008 -0.1773 -0.0199 -0.0005 0.0385 -0.0001 -0.0224 -0.0364 36 FE2 2px 0.0063 -0.0002 0.0091 0.0001 0.0001 -0.0001 0.0000 0.0004 0.0000 -0.0002 37 FE2 2px 0.0515 -0.0013 0.0769 0.0006 0.0005 -0.0010 0.0003 0.0042 0.0000 -0.0020 38 FE2 2px -0.0981 0.0014 -0.0395 -0.0012 -0.0006 0.0015 -0.0005 0.0107 0.0000 0.0027 39 FE2 2px 0.0619 -0.0003 -0.5099 0.0052 -0.0004 0.0072 0.0013 -0.2602 -0.0014 0.0030 40 FE2 2px -0.0552 0.0018 -0.0905 0.0021 0.0027 -0.0009 0.0024 -0.0075 -0.0004 -0.0022 41 FE2 2pz -0.0012 -0.0268 -0.0002 -0.0071 0.0081 0.0000 0.0013 0.0001 -0.0003 -0.0006 42 FE2 2pz -0.0095 -0.2236 -0.0018 -0.0581 0.0689 -0.0004 0.0118 0.0005 -0.0029 -0.0058 43 FE2 2pz 0.0114 0.3174 0.0034 0.2176 -0.2011 0.0008 -0.0284 -0.0009 -0.0167 0.0182 44 FE2 2pz 0.0152 -0.5703 -0.0156 -2.6509 0.6796 -0.0030 0.2486 0.0044 0.1884 -0.2307 45 FE2 2pz 0.0100 0.0731 -0.0043 -0.0365 0.1323 -0.0020 0.1073 -0.0012 -0.0464 -0.0939 46 FE2 3d0 0.0020 -0.0048 0.0005 0.0868 -0.0253 0.0001 -0.0078 -0.0001 0.0003 0.0155 47 FE2 3d0 -0.0028 0.0268 -0.0015 -0.4140 -0.0069 -0.0004 0.0406 0.0006 -0.0120 -0.0597 48 FE2 3d0 0.0126 -0.4955 -0.0058 -1.1251 0.1228 0.0014 0.1172 0.0005 0.0567 -0.0384 49 FE2 3d1+ -0.0476 -0.0007 0.0823 -0.0005 0.0003 -0.0012 0.0001 0.0213 -0.0001 -0.0001 50 FE2 3d1+ 0.0801 0.0033 -0.3879 0.0022 -0.0013 0.0083 -0.0001 -0.1120 0.0002 0.0028 51 FE2 3d1+ -0.0458 0.0028 -0.1740 0.0096 0.0080 0.0020 -0.0002 -0.1043 -0.0029 0.0012 52 FE2 3d2+ -0.0132 -0.0006 0.0170 -0.0006 -0.0005 0.0012 0.0002 0.0112 -0.0001 -0.0003 53 FE2 3d2+ 0.0166 0.0026 -0.1338 0.0028 0.0022 -0.0041 -0.0007 -0.0642 0.0001 0.0020 54 FE2 3d2+ 0.1346 -0.0033 -0.2019 -0.0090 -0.0127 -0.0077 0.0045 -0.0275 0.0001 -0.0007 55 FE2 4f0 0.0004 0.0000 -0.0004 0.0084 0.0901 -0.0015 0.7064 0.0065 -0.6952 -0.0174 56 FE2 4f1+ 0.0039 0.0000 0.0375 0.0003 -0.0002 0.8268 0.0054 -0.5578 -0.0018 0.0045 57 FE2 4f2+ -0.0036 -0.0005 0.0493 -0.0004 0.0004 -0.5624 -0.0011 -0.8223 -0.0077 0.0050 58 FE2 4f3+ -0.0006 0.0066 0.0005 0.0449 -0.0707 -0.0056 0.7054 -0.0035 0.6987 -0.0167 59 H1 1s 0.5489 0.2849 -0.3889 -0.0533 0.1132 -0.0060 -0.0036 0.0092 -0.0039 -0.0028 60 H1 1s -0.0604 0.0441 -0.1033 0.0585 -0.3505 -0.0339 0.0193 0.0414 -0.0688 0.0057 61 H23 1s -0.6022 0.5739 0.3912 -0.1066 0.2370 0.0058 -0.0079 -0.0090 -0.0073 -0.0031 62 H23 1s 0.0781 0.0786 0.1115 0.1146 -0.7148 0.0351 0.0390 -0.0421 -0.1393 0.0320 63 O1 1s 0.1138 -0.2163 1.4232 0.2666 -0.9489 0.0043 0.0011 0.1523 -0.1493 -0.0020 64 O1 1s 0.0822 -0.1807 2.5375 0.4350 -1.8894 0.0161 0.0038 0.2662 -0.3050 -0.0074 65 O1 2px 0.1870 -0.0417 0.0882 0.0545 -0.1740 -0.0124 0.0004 0.0463 -0.0383 -0.0020 66 O1 2px -0.7261 -0.1822 -0.3563 -0.1720 0.9517 0.0369 -0.0092 -0.1664 0.1985 0.0063 67 O1 2px 0.0869 -0.2353 0.3418 -0.0318 0.4004 0.0263 -0.0252 0.0142 0.0649 -0.0134 68 O1 2pz -0.0991 0.0395 -0.0325 0.0554 0.0110 0.0100 -0.0029 0.0296 -0.0248 0.0012 69 O1 2pz 0.3443 -0.1524 0.1542 -0.4820 -0.0987 -0.0201 0.0345 -0.1111 0.0581 -0.0265 70 O1 2pz -0.0692 0.1389 -0.0122 0.7529 0.2499 0.0058 -0.0159 -0.0059 -0.0110 -0.0110 71 O1 3d0 0.3941 0.1528 -0.0363 -0.0264 0.1724 0.0020 -0.0036 0.0160 0.0117 0.0012 72 O1 3d1+ -0.4833 0.1453 -0.1183 0.2362 0.0317 0.0024 -0.0147 0.0415 -0.0182 0.0129 73 O1 3d2+ -0.3392 -0.3550 0.5189 0.0927 -0.2334 0.0007 0.0025 0.0225 -0.0248 0.0004 74 O23 1s -0.1776 -0.4053 -1.4173 0.5426 -1.9132 -0.0044 0.0048 -0.1495 -0.3019 0.0060 75 O23 1s -0.1819 -0.3108 -2.5219 0.8858 -3.8049 -0.0163 0.0135 -0.2605 -0.6159 0.0007 76 O23 2px 0.1120 0.0411 -0.0802 -0.0547 0.1733 0.0083 -0.0005 0.0226 0.0386 -0.0003 77 O23 2px -0.3994 0.1861 0.2569 0.1733 -0.9488 -0.0108 0.0094 -0.0517 -0.1991 0.0031 78 O23 2px 0.2750 0.2221 0.2309 0.0237 -0.4236 0.0233 0.0238 0.0599 -0.0664 0.0170 79 O23 2py 0.1795 0.0698 0.1451 -0.0965 0.3014 -0.0191 -0.0008 0.0399 0.0669 -0.0062 80 O23 2py -0.7084 0.3291 -0.5405 0.3049 -1.6473 0.0492 0.0159 -0.1594 -0.3456 0.0191 81 O23 2py -0.0405 0.3950 0.2750 0.0535 -0.6974 0.0181 0.0394 -0.0196 -0.1122 0.0291 82 O23 2pz 0.1057 0.0792 0.0328 0.1123 0.0231 -0.0101 -0.0055 -0.0292 -0.0500 0.0086 83 O23 2pz -0.3595 -0.3032 -0.1566 -0.9717 -0.2022 0.0201 0.0678 0.1110 0.1173 -0.0657 84 O23 2pz 0.0617 0.2949 -0.0019 1.5267 0.5210 -0.0111 -0.0381 0.0060 -0.0216 -0.0149 85 O23 3d2- 0.3003 -0.6183 -0.2153 0.1620 -0.4092 -0.0042 0.0044 -0.0082 -0.0431 0.0014 86 O23 3d1- -0.4658 -0.2525 -0.1175 -0.4134 -0.0565 -0.0020 0.0255 0.0401 0.0320 -0.0232 87 O23 3d0 -0.4377 0.3110 0.0353 -0.0524 0.3473 -0.0021 -0.0072 -0.0162 0.0234 0.0006 88 O23 3d1+ -0.2096 -0.1463 -0.0400 -0.2363 -0.0307 0.0079 0.0147 0.0138 0.0183 -0.0150 89 O23 3d2+ -0.2225 0.3520 0.6665 -0.0947 0.2371 -0.0060 -0.0027 0.0299 0.0250 -0.0036 90 N12 1s 0.0034 0.0003 0.0069 -0.0044 -0.0059 0.0060 0.0288 -0.0069 -0.0501 -0.0316 91 N12 2px 0.0312 0.0062 0.0122 -0.0053 0.0045 0.0005 0.0034 -0.0024 -0.0059 -0.0029 92 N12 2px -0.0119 -0.0752 0.2244 0.1214 0.1017 -0.0027 -0.0024 0.0083 0.0222 -0.0005 93 N12 2py 0.0397 0.0108 0.0301 -0.0096 0.0078 0.0005 0.0060 0.0018 -0.0100 -0.0067 94 N12 2py 0.0629 -0.1253 -0.0968 0.2149 0.1750 0.0003 -0.0048 0.0113 0.0366 0.0056 95 N12 2pz 0.0336 -0.0058 0.0225 0.0086 0.0242 0.0013 0.0035 0.0011 -0.0052 -0.0024 96 N12 2pz 0.0074 0.0916 -0.0805 0.1206 0.1623 -0.0017 -0.0132 0.0067 -0.0061 -0.0109 97 N3 1s -0.0029 0.0004 -0.0064 -0.0021 -0.0029 -0.0058 0.0141 0.0088 -0.0249 -0.0247 98 N3 2px 0.0526 -0.0066 0.0349 0.0038 -0.0067 0.0003 -0.0025 0.0008 0.0043 0.0027 99 N3 2px 0.0452 0.0734 0.0319 -0.1220 -0.1008 -0.0002 0.0023 0.0143 -0.0218 -0.0030 100 N3 2pz -0.0270 -0.0026 -0.0221 0.0023 0.0093 -0.0016 0.0027 -0.0004 -0.0040 -0.0032 101 N3 2pz -0.0045 0.0456 0.0799 0.0643 0.0867 0.0018 -0.0073 -0.0072 -0.0032 -0.0042 102 N45 1s -0.0002 -0.0045 0.0058 0.0138 -0.0045 0.0013 -0.0262 0.0313 -0.0236 0.0858 103 N45 2px -0.0004 0.0000 -0.0011 0.0091 0.0040 0.0030 -0.0036 0.0086 -0.0007 0.0065 104 N45 2px -0.0838 -0.1122 0.1722 -0.1263 0.0271 -0.0027 0.0020 0.0130 0.0040 -0.0041 105 N45 2py -0.0047 -0.0010 0.0219 0.0158 0.0077 -0.0024 -0.0070 0.0070 -0.0016 0.0113 106 N45 2py 0.0535 -0.1932 -0.0651 -0.2257 0.0339 0.0051 0.0122 -0.0223 0.0093 -0.0065 107 N45 2pz 0.0041 0.0226 -0.0178 0.0019 -0.0082 -0.0027 0.0029 -0.0062 -0.0061 -0.0077 108 N45 2pz -0.0023 -0.0185 0.0610 0.1832 -0.1042 0.0054 0.0135 0.0350 -0.0085 0.0117 109 N6 1s 0.0006 -0.0015 -0.0060 0.0076 -0.0027 -0.0011 -0.0198 -0.0170 -0.0058 0.0406 110 N6 2px -0.0052 0.0004 0.0184 -0.0085 -0.0037 -0.0010 0.0044 0.0096 0.0006 -0.0063 111 N6 2px 0.0008 0.1078 0.0304 0.1241 -0.0252 0.0008 -0.0058 -0.0102 -0.0048 0.0031 112 N6 2pz -0.0050 0.0108 0.0186 0.0003 -0.0041 0.0024 0.0019 0.0055 -0.0032 -0.0037 113 N6 2pz 0.0026 -0.0083 -0.0652 0.0962 -0.0500 -0.0050 0.0057 -0.0323 -0.0050 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2294 5.2899 5.2919 5.4497 5.5455 5.5748 5.6783 40.0934 40.1185 40.4661 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 -0.0165 0.0423 -0.0094 -0.0158 -0.0011 -0.0006 0.0000 -0.0007 0.0001 2 FE1 1s -0.0162 -0.0853 0.2191 -0.0405 -0.0921 -0.0064 -0.0036 0.0000 0.0003 -0.0004 3 FE1 1s 0.0218 0.1304 -0.3360 0.0317 0.1734 0.0120 0.0080 0.0000 0.0055 0.0008 4 FE1 1s -0.0323 -0.2338 0.6132 -0.0062 -0.6169 -0.0455 -0.0347 -0.0001 -0.1198 -0.0012 5 FE1 1s -0.0480 0.1209 -0.3464 0.5452 1.1758 0.1044 0.0798 -0.0005 -0.6333 -0.0087 6 FE1 1s -0.0072 0.0063 -0.0189 0.0169 0.0312 0.0028 0.0024 -0.0001 -0.0795 -0.0007 7 FE1 2px -0.0001 -0.0016 -0.0006 0.0000 0.0001 0.0011 -0.0031 0.0456 0.0001 1.2426 8 FE1 2px -0.0015 -0.0158 -0.0058 -0.0004 0.0006 0.0102 -0.0304 0.0270 0.0001 0.7956 9 FE1 2px 0.0083 0.0095 0.0037 0.0006 -0.0004 -0.0229 0.0438 -0.0079 -0.0001 -0.4212 10 FE1 2px 0.0120 0.2841 0.1113 0.0023 -0.0162 0.3149 -0.0406 -0.1262 0.0001 0.2340 11 FE1 2px -0.0010 0.0140 0.0046 0.0032 -0.0220 0.1533 0.1583 -0.0354 0.0001 0.0608 12 FE1 2pz 0.0001 -0.0006 0.0012 -0.0026 0.0110 0.0007 0.0007 0.0002 0.0826 0.0208 13 FE1 2pz 0.0010 -0.0064 0.0136 -0.0237 0.1043 0.0070 0.0068 0.0001 0.0500 0.0134 14 FE1 2pz -0.0031 0.0008 0.0042 0.0435 -0.1958 -0.0130 -0.0123 0.0000 -0.0250 -0.0072 15 FE1 2pz 0.0373 0.1336 -0.3689 -0.0072 0.9416 0.0630 0.0543 0.0002 0.2162 0.0058 16 FE1 2pz 0.0204 -0.0194 0.0621 -0.0887 -0.2574 -0.0220 -0.0174 0.0002 0.2186 0.0023 17 FE1 3d0 0.0014 0.0010 -0.0029 0.0048 0.0211 0.0014 0.0014 0.0000 0.0005 0.0001 18 FE1 3d0 -0.0059 -0.0003 0.0026 -0.0428 -0.0871 -0.0054 -0.0050 0.0000 -0.0241 -0.0002 19 FE1 3d0 -0.0148 -0.0627 0.1757 -0.1232 -0.4363 -0.0346 -0.0308 0.0000 -0.0124 -0.0021 20 FE1 3d1+ 0.0035 0.0231 0.0093 0.0002 0.0004 0.0049 -0.0101 -0.0033 0.0000 -0.0015 21 FE1 3d1+ -0.0162 -0.1314 -0.0526 -0.0006 -0.0049 -0.0264 0.0893 0.0249 0.0000 0.0158 22 FE1 3d1+ -0.0140 -0.1024 -0.0349 -0.0023 0.0473 -0.2862 -0.4359 0.0548 0.0000 -0.0880 23 FE1 3d2+ 0.0014 -0.0138 -0.0057 0.0001 -0.0001 -0.0058 0.0063 0.0004 0.0000 0.0013 24 FE1 3d2+ -0.0001 0.0819 0.0329 -0.0005 0.0022 0.0299 -0.0597 -0.0073 0.0000 -0.0110 25 FE1 3d2+ -0.0190 0.0321 0.0119 0.0058 -0.0129 -0.0904 0.3493 -0.0245 0.0001 0.0608 26 FE1 4f0 0.1222 -0.2463 0.6338 0.1619 0.0099 0.0020 0.0089 0.0000 0.0019 0.0000 27 FE1 4f1+ 0.8735 0.4228 0.1670 -0.0011 0.0056 0.0274 0.0021 -0.0017 0.0000 -0.0004 28 FE1 4f2+ 0.4532 -0.8231 -0.3218 0.0024 -0.0073 -0.0222 -0.0291 0.0014 0.0000 0.0005 29 FE1 4f3+ -0.1234 -0.2536 0.6449 0.0779 -0.0653 -0.0044 -0.0024 0.0000 0.0003 0.0000 30 FE2 1s 0.0034 -0.0116 0.0293 0.0117 0.0144 0.0014 0.0010 0.0000 -0.0031 0.0000 31 FE2 1s 0.0169 -0.0592 0.1499 0.0712 0.0754 0.0073 0.0052 0.0000 0.0280 0.0000 32 FE2 1s -0.0230 0.0858 -0.2174 -0.1424 -0.1145 -0.0104 -0.0076 0.0000 -0.0552 -0.0001 33 FE2 1s 0.0498 -0.0975 0.2413 0.4645 0.4105 0.0341 0.0248 0.0001 0.0918 0.0022 34 FE2 1s 0.0432 -0.0947 0.2792 -0.6121 -1.1447 -0.1024 -0.0774 0.0006 0.7211 0.0069 35 FE2 1s 0.0061 -0.0007 0.0044 -0.0119 -0.0362 -0.0040 -0.0028 0.0000 0.0583 0.0011 36 FE2 2px -0.0011 -0.0025 -0.0010 0.0000 0.0000 0.0022 -0.0020 1.2426 -0.0009 -0.0466 37 FE2 2px -0.0109 -0.0239 -0.0091 -0.0002 -0.0005 0.0217 -0.0199 0.7953 -0.0006 -0.0319 38 FE2 2px 0.0150 0.0345 0.0131 0.0003 0.0001 -0.0278 0.0360 -0.4199 0.0003 0.0231 39 FE2 2px 0.0215 -0.0130 -0.0022 -0.0044 0.0229 -0.0948 -0.2725 0.2364 -0.0002 -0.1327 40 FE2 2px -0.0076 0.0079 0.0043 -0.0008 0.0188 -0.2177 -0.0752 0.0604 0.0000 -0.0397 41 FE2 2pz 0.0001 -0.0002 0.0004 0.0103 0.0029 0.0001 0.0001 0.0009 1.2416 -0.0016 42 FE2 2pz 0.0009 -0.0014 0.0033 0.0992 0.0283 0.0009 0.0007 0.0006 0.7985 -0.0011 43 FE2 2pz -0.0029 0.0102 -0.0255 -0.1900 -0.0558 -0.0018 -0.0017 -0.0003 -0.4319 0.0006 44 FE2 2pz 0.0389 -0.0515 0.1222 0.7528 0.4975 0.0256 0.0255 0.0003 0.3906 0.0029 45 FE2 2pz 0.0150 -0.0217 0.0643 -0.1661 -0.2564 -0.0215 -0.0175 0.0001 0.1973 0.0028 46 FE2 3d0 -0.0027 0.0051 -0.0129 -0.0175 -0.0150 -0.0007 -0.0009 0.0000 -0.0045 0.0000 47 FE2 3d0 0.0102 -0.0107 0.0258 0.0621 0.0860 0.0041 0.0050 0.0000 0.0195 0.0003 48 FE2 3d0 0.0069 -0.0240 0.0504 0.2508 0.3338 0.0350 0.0209 0.0002 0.1083 0.0004 49 FE2 3d1+ -0.0003 -0.0063 -0.0025 -0.0001 -0.0001 -0.0066 0.0067 0.0009 0.0000 0.0032 50 FE2 3d1+ 0.0156 0.0483 0.0189 0.0009 -0.0009 0.0697 -0.0489 -0.0113 0.0000 -0.0232 51 FE2 3d1+ 0.0033 -0.0136 -0.0024 0.0012 0.0415 -0.5316 -0.1018 0.0921 0.0000 -0.0624 52 FE2 3d2+ -0.0013 -0.0034 -0.0014 -0.0004 -0.0002 -0.0032 0.0069 0.0008 0.0000 0.0003 53 FE2 3d2+ 0.0104 0.0276 0.0112 0.0020 0.0004 0.0413 -0.0452 -0.0074 0.0000 -0.0056 54 FE2 3d2+ 0.0024 -0.0188 -0.0094 -0.0090 0.0030 -0.2579 0.2174 0.0557 -0.0002 -0.0201 55 FE2 4f0 0.0030 0.0291 -0.0776 -0.0219 0.0549 0.0106 0.0015 0.0000 0.0008 0.0000 56 FE2 4f1+ 0.0211 0.0546 0.0207 0.0038 0.0033 -0.0139 -0.0098 -0.0002 0.0000 -0.0018 57 FE2 4f2+ 0.0223 0.0611 0.0224 0.0058 0.0036 -0.0217 0.0001 -0.0001 0.0000 -0.0013 58 FE2 4f3+ 0.0027 -0.0266 0.0684 0.0486 -0.0060 -0.0004 -0.0002 0.0000 0.0008 0.0000 59 H1 1s -0.0054 -0.0017 -0.0082 -0.0031 0.0053 -0.0263 0.0402 0.0144 0.0030 0.0146 60 H1 1s -0.0408 -0.0229 -0.0956 -0.1458 0.0705 -0.0116 0.0193 0.0330 -0.0130 0.0311 61 H23 1s 0.0066 0.0091 -0.0107 -0.0050 0.0125 0.0266 -0.0386 -0.0144 0.0060 -0.0148 62 H23 1s 0.0333 0.1075 -0.1316 -0.2929 0.1443 0.0274 -0.0039 -0.0331 -0.0260 -0.0306 63 O1 1s -0.0121 -0.1071 -0.2531 -0.0823 0.0321 0.0449 -0.0652 0.0000 -0.0036 0.0029 64 O1 1s -0.0139 -0.1863 -0.5034 -0.1895 0.0932 0.1404 -0.2087 -0.0398 -0.0316 -0.0388 65 O1 2px -0.0175 -0.0308 -0.0656 -0.0343 0.0161 -0.0125 0.0199 0.0168 0.0040 0.0175 66 O1 2px 0.0560 0.1001 0.3161 0.1930 -0.1044 0.0632 -0.1068 -0.0544 0.0116 -0.0582 67 O1 2px 0.0250 -0.0472 0.0606 0.1460 -0.0711 0.1311 -0.2045 -0.0456 0.0216 -0.0438 68 O1 2pz -0.0131 0.0138 0.0294 -0.0009 -0.0010 0.0113 0.0059 0.0002 0.0043 -0.0016 69 O1 2pz 0.0331 -0.0761 -0.1056 0.0401 0.0694 -0.0613 -0.0266 0.0307 0.0066 -0.0228 70 O1 2pz -0.0033 -0.0393 0.0962 -0.2145 -0.4029 -0.1010 -0.0527 0.0908 0.0523 -0.0917 71 O1 3d0 0.0036 -0.0168 0.0042 0.0153 -0.0131 -0.0101 0.0127 0.0021 0.0044 0.0028 72 O1 3d1+ -0.0058 0.0353 0.0394 -0.0114 -0.0188 0.0010 -0.0034 0.0003 -0.0007 -0.0052 73 O1 3d2+ -0.0034 -0.0210 -0.0436 -0.0146 0.0065 -0.0055 0.0089 0.0038 0.0004 0.0056 74 O23 1s 0.0143 0.3215 -0.2972 -0.1621 0.0651 -0.0355 0.0672 0.0000 -0.0071 -0.0030 75 O23 1s 0.0211 0.6228 -0.6190 -0.3740 0.1806 -0.1164 0.2179 0.0398 -0.0632 0.0401 76 O23 2px 0.0056 -0.0443 0.0360 0.0341 -0.0169 0.0016 -0.0126 0.0091 -0.0040 0.0087 77 O23 2px -0.0070 0.1576 -0.2137 -0.1923 0.1081 0.0168 0.0145 -0.0350 -0.0116 -0.0347 78 O23 2px 0.0054 -0.0459 -0.0989 -0.1498 0.0753 -0.0655 0.1417 -0.0592 -0.0217 -0.0474 79 O23 2py -0.0232 -0.0721 0.0643 0.0583 -0.0305 -0.0196 0.0268 0.0142 -0.0070 0.0156 80 O23 2py 0.0690 0.3445 -0.3429 -0.3299 0.1910 0.0901 -0.1090 -0.0427 -0.0200 -0.0470 81 O23 2py 0.0145 0.0595 -0.1111 -0.2556 0.1367 0.2047 -0.2970 -0.0187 -0.0374 -0.0219 82 O23 2pz 0.0108 -0.0385 0.0331 -0.0020 0.0004 -0.0109 -0.0055 -0.0001 0.0086 0.0018 83 O23 2pz -0.0149 0.1525 -0.0922 0.0821 0.1238 0.0720 0.0355 -0.0308 0.0133 0.0230 84 O23 2pz 0.0043 -0.0631 0.2006 -0.4128 -0.8226 -0.0037 -0.0278 -0.0907 0.1051 0.0923 85 O23 3d2- -0.0038 0.0373 -0.0464 -0.0254 0.0127 0.0049 -0.0042 -0.0056 0.0008 -0.0070 86 O23 3d1- 0.0056 0.0545 -0.0226 0.0185 0.0340 0.0010 -0.0055 -0.0034 0.0012 -0.0012 87 O23 3d0 -0.0039 0.0061 0.0244 0.0305 -0.0249 0.0071 -0.0151 -0.0021 0.0088 -0.0031 88 O23 3d1+ -0.0063 0.0273 -0.0145 0.0114 0.0187 0.0074 0.0078 0.0066 0.0007 -0.0086 89 O23 3d2+ -0.0129 -0.0486 0.0162 0.0144 -0.0074 -0.0061 0.0084 -0.0021 -0.0004 -0.0007 90 N12 1s 0.0156 0.0334 -0.1122 0.3500 -1.1957 0.0808 0.7764 -0.0025 -0.0008 -0.0036 91 N12 2px 0.0023 -0.0051 -0.0096 0.0224 -0.0591 -0.0029 0.0241 0.0022 0.0006 0.0028 92 N12 2px 0.0040 -0.0349 0.0138 -0.0391 0.0266 0.0802 0.0387 -0.0117 0.0137 -0.0241 93 N12 2py -0.0013 -0.0013 -0.0141 0.0387 -0.1046 0.0117 0.0657 -0.0008 0.0011 0.0059 94 N12 2py -0.0046 0.0040 0.0527 -0.0656 0.0649 -0.0529 0.0063 0.0029 0.0237 0.0177 95 N12 2pz 0.0026 -0.0052 -0.0017 0.0283 -0.0826 0.0110 0.0460 0.0005 0.0015 0.0046 96 N12 2pz -0.0018 0.0218 0.0275 -0.0091 0.0319 0.0248 0.0411 -0.0111 -0.0056 0.0161 97 N3 1s -0.0021 0.0480 -0.0312 0.1614 -0.5029 -0.1959 -0.8876 0.0025 -0.0004 0.0031 98 N3 2px -0.0020 -0.0105 -0.0006 -0.0126 0.0248 0.0101 0.0362 0.0004 -0.0006 0.0062 99 N3 2px 0.0011 0.0168 -0.0216 0.0396 -0.0356 -0.0100 0.0183 -0.0033 -0.0137 0.0030 100 N3 2pz -0.0017 0.0085 0.0012 0.0203 -0.0568 -0.0272 -0.0909 -0.0005 0.0007 -0.0045 101 N3 2pz 0.0021 -0.0352 -0.0028 -0.0031 0.0207 -0.0213 -0.0360 0.0111 -0.0028 -0.0156 102 N45 1s -0.0038 0.0801 -0.1610 1.1140 0.4102 -0.8356 0.1771 -0.0035 0.0185 -0.0022 103 N45 2px -0.0006 0.0062 -0.0106 0.0593 0.0160 -0.0264 0.0096 0.0029 -0.0057 0.0018 104 N45 2px -0.0047 -0.0198 0.0152 -0.0534 0.0236 -0.0714 -0.0599 -0.0261 -0.0110 -0.0111 105 N45 2py -0.0015 0.0061 -0.0202 0.1039 0.0306 -0.0758 0.0102 0.0055 -0.0099 -0.0011 106 N45 2py 0.0042 -0.0198 0.0300 -0.1028 0.0182 0.0423 0.0581 0.0165 -0.0193 0.0036 107 N45 2pz 0.0002 -0.0036 0.0120 -0.0766 -0.0257 0.0530 -0.0046 -0.0044 0.0062 -0.0002 108 N45 2pz -0.0023 0.0011 0.0066 0.0190 0.0074 0.0488 0.0083 -0.0164 0.0169 0.0119 109 N6 1s -0.0198 0.0150 -0.0904 0.5660 0.1369 0.8562 -0.1612 0.0035 0.0092 0.0022 110 N6 2px 0.0019 -0.0048 0.0112 -0.0598 -0.0106 -0.0789 0.0127 0.0062 0.0057 -0.0001 111 N6 2px -0.0012 -0.0035 -0.0233 0.0521 -0.0151 -0.0162 0.0152 0.0012 0.0111 -0.0020 112 N6 2pz 0.0019 -0.0031 0.0056 -0.0393 -0.0080 -0.0546 0.0039 0.0044 0.0031 0.0002 113 N6 2pz -0.0011 -0.0054 0.0017 0.0115 0.0091 -0.0425 -0.0076 0.0166 0.0085 -0.0121 Orbital 111 112 113 Energy 40.5081 56.1483 56.5520 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2852 -1.6743 2 FE1 1s -0.0259 0.2614 -1.6371 3 FE1 1s 0.0492 -0.1328 0.9801 4 FE1 1s -0.0778 0.0250 -0.8421 5 FE1 1s -0.4904 0.1843 0.4844 6 FE1 1s -0.0398 -0.0077 -0.0204 7 FE1 2px -0.0208 0.0000 0.0000 8 FE1 2px -0.0133 0.0000 0.0000 9 FE1 2px 0.0070 0.0000 0.0000 10 FE1 2px -0.0039 0.0000 0.0000 11 FE1 2px -0.0010 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0029 0.0111 13 FE1 2pz 0.7971 -0.0044 0.0199 14 FE1 2pz -0.4283 0.0056 -0.0452 15 FE1 2pz 0.3453 0.1176 0.4127 16 FE1 2pz 0.1337 -0.0286 -0.0364 17 FE1 3d0 0.0037 0.0039 0.0084 18 FE1 3d0 -0.0132 -0.0343 -0.0401 19 FE1 3d0 -0.1305 -0.0546 -0.2260 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0015 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0010 0.0000 0.0000 26 FE1 4f0 0.0012 0.0036 -0.0005 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0031 30 FE2 1s 0.0009 1.6726 0.2945 31 FE2 1s -0.0003 1.6283 0.3043 32 FE2 1s -0.0065 -0.9610 -0.2047 33 FE2 1s 0.1336 0.7467 0.2830 34 FE2 1s 0.3905 -0.4060 -0.3222 35 FE2 1s 0.0635 0.0139 0.0149 36 FE2 2px 0.0007 0.0000 0.0000 37 FE2 2px 0.0005 0.0000 0.0000 38 FE2 2px -0.0004 0.0000 0.0000 39 FE2 2px 0.0022 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0842 0.0123 -0.0001 42 FE2 2pz -0.0571 0.0217 0.0007 43 FE2 2pz 0.0321 -0.0461 -0.0068 44 FE2 2pz 0.1753 0.3105 0.2513 45 FE2 2pz 0.1635 -0.0372 -0.0428 46 FE2 3d0 0.0003 -0.0070 -0.0072 47 FE2 3d0 0.0193 0.0286 0.0505 48 FE2 3d0 0.0386 0.1860 0.1314 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0010 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0010 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0026 0.0000 59 H1 1s -0.0043 -0.0013 0.0019 60 H1 1s 0.0095 -0.0609 0.0417 61 H23 1s -0.0078 -0.0025 0.0037 62 H23 1s 0.0206 -0.1218 0.0835 63 O1 1s -0.0025 -0.0339 0.0228 64 O1 1s 0.0256 -0.0968 0.0753 65 O1 2px -0.0074 -0.0088 0.0055 66 O1 2px -0.0003 0.0864 -0.0660 67 O1 2px -0.0198 0.0914 -0.0652 68 O1 2pz 0.0037 -0.0042 -0.0045 69 O1 2pz 0.0029 0.0466 0.0631 70 O1 2pz 0.0050 -0.1023 -0.1431 71 O1 3d0 -0.0056 0.0009 -0.0028 72 O1 3d1+ 0.0021 -0.0106 -0.0131 73 O1 3d2+ -0.0028 -0.0055 0.0036 74 O23 1s -0.0048 -0.0679 0.0457 75 O23 1s 0.0493 -0.1937 0.1505 76 O23 2px 0.0069 0.0088 -0.0055 77 O23 2px 0.0019 -0.0864 0.0659 78 O23 2px 0.0213 -0.0913 0.0654 79 O23 2py 0.0120 0.0153 -0.0095 80 O23 2py 0.0030 -0.1496 0.1142 81 O23 2py 0.0359 -0.1583 0.1129 82 O23 2pz 0.0073 -0.0084 -0.0091 83 O23 2pz 0.0047 0.0932 0.1263 84 O23 2pz 0.0055 -0.2049 -0.2864 85 O23 3d2- -0.0045 -0.0096 0.0062 86 O23 3d1- -0.0035 0.0184 0.0228 87 O23 3d0 -0.0111 0.0018 -0.0056 88 O23 3d1+ -0.0019 0.0106 0.0131 89 O23 3d2+ 0.0027 0.0055 -0.0036 90 N12 1s -0.0188 -0.0040 -0.0023 91 N12 2px 0.0058 0.0011 -0.0006 92 N12 2px 0.0041 0.0036 -0.0394 93 N12 2py 0.0100 0.0019 -0.0011 94 N12 2py 0.0062 0.0062 -0.0684 95 N12 2pz 0.0060 0.0020 -0.0029 96 N12 2pz 0.0194 -0.0087 -0.0302 97 N3 1s -0.0095 -0.0020 -0.0011 98 N3 2px -0.0060 -0.0011 0.0006 99 N3 2px -0.0038 -0.0036 0.0395 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0101 -0.0043 -0.0152 102 N45 1s -0.0004 0.0010 0.0056 103 N45 2px -0.0003 0.0008 -0.0009 104 N45 2px -0.0053 0.0390 0.0115 105 N45 2py -0.0004 0.0015 -0.0016 106 N45 2py -0.0096 0.0676 0.0201 107 N45 2pz 0.0008 -0.0030 0.0012 108 N45 2pz -0.0042 -0.0242 -0.0174 109 N6 1s -0.0002 0.0005 0.0028 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0055 -0.0390 -0.0115 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0018 -0.0121 -0.0088 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2711 -2.9692 -1.5343 -0.9115 -0.8422 -0.7850 -0.7717 -0.7313 -0.7148 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0063 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 -0.0026 0.0054 -0.0002 0.0006 2 FE1 2py -0.0006 0.7330 -0.0340 0.0437 -0.0116 0.0685 -0.0187 0.0380 -0.0016 0.0043 3 FE1 2py 0.0000 0.3969 -0.0121 0.0191 -0.0107 0.0320 -0.0162 0.0477 -0.0018 -0.0054 4 FE1 2py -0.0044 0.0062 0.0161 -0.0068 0.0467 -0.0881 -0.0259 -0.0015 0.0026 0.0041 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0366 -0.0497 0.1171 -0.2403 0.0089 0.0306 6 FE1 3d2- -0.0001 0.0005 -0.0094 0.0160 0.0044 0.0323 0.0518 -0.0190 -0.0014 -0.5611 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0037 0.0027 0.0148 0.0476 -0.0308 -0.0004 -0.1698 8 FE1 3d2- 0.0038 -0.0005 -0.0055 0.0319 0.0715 0.0032 -0.0191 -0.0855 0.0044 0.0477 9 FE1 3d1- -0.0001 0.0001 -0.0138 0.0433 -0.0060 0.0307 0.0183 -0.0497 0.0016 -0.2879 10 FE1 3d1- 0.0011 0.0010 -0.0108 0.0199 -0.0058 0.0149 0.0224 -0.0671 0.0023 -0.0879 11 FE1 3d1- -0.0007 0.0002 0.0043 -0.0103 -0.0521 0.0060 0.1318 -0.2091 0.0050 0.0407 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 -0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0002 0.0002 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 -0.0011 0.0006 0.0002 0.0006 16 FE2 2py -0.7498 -0.0009 -0.0310 0.0445 -0.0686 -0.0595 -0.0082 0.0043 0.0013 0.0044 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0094 -0.0470 -0.0172 0.0044 0.0090 0.0006 -0.0057 18 FE2 2py 0.0045 0.0002 0.0320 -0.0647 0.0597 0.1241 0.0616 -0.0592 -0.0104 0.0102 19 FE2 2py 0.0005 0.0001 -0.0011 0.0146 0.2606 0.0336 -0.1052 0.0094 0.0000 0.0279 20 FE2 3d2- -0.0009 0.0001 -0.0128 0.0375 0.0634 -0.0757 0.0202 0.0339 -0.0025 -0.6205 21 FE2 3d2- 0.0000 -0.0001 -0.0103 0.0217 0.0617 -0.0445 0.0079 0.0256 -0.0013 -0.1350 22 FE2 3d2- -0.0045 -0.0008 -0.0017 0.0193 0.0721 -0.0355 0.0461 -0.0868 -0.0016 0.0493 23 FE2 3d1- 0.0030 0.0001 0.0205 -0.0898 -0.0719 0.0572 0.0530 0.0079 -0.0033 0.1801 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0529 -0.0826 0.0274 0.0454 0.0065 -0.0020 0.0320 25 FE2 3d1- 0.0006 -0.0004 0.0068 -0.0490 -0.1847 0.0205 0.1377 -0.0597 -0.0107 -0.0246 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0016 0.0017 0.0011 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 -0.0003 0.0001 0.0000 -0.0003 29 H23 1s -0.0005 0.0001 -0.1615 -0.3179 0.0311 -0.0143 -0.0652 -0.0393 0.0030 -0.0385 30 H23 1s -0.0033 0.0008 -0.0177 -0.1352 -0.1292 0.0087 -0.0532 0.1186 -0.0084 -0.0791 31 O1 2py -0.0005 0.0006 0.0038 -0.0671 0.1149 -0.0667 0.4104 0.2188 0.3329 0.0454 32 O1 2py -0.0010 0.0012 0.0010 -0.0509 0.0853 -0.0555 0.3360 0.1974 0.2824 0.0410 33 O1 2py -0.0007 -0.0003 0.0007 -0.0168 -0.1137 0.0032 0.0515 0.1763 0.0761 -0.0416 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 0.0016 0.0012 0.0035 0.0008 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 -0.0014 -0.0016 -0.0016 -0.0006 36 O23 1s -0.0031 0.0065 0.6238 -0.0931 -0.0210 -0.0216 -0.0522 0.0069 0.0038 -0.0835 37 O23 1s 0.0087 -0.0075 -0.7409 0.1475 -0.0665 0.0483 0.1196 0.1279 -0.0161 0.1365 38 O23 2px 0.0026 -0.0034 0.0210 0.3980 -0.1214 0.0842 -0.2499 -0.1131 0.6353 0.0092 39 O23 2px 0.0009 -0.0027 0.0028 0.3277 -0.1178 0.0740 -0.2025 -0.0826 0.5316 0.0188 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0060 -0.0438 -0.0519 0.1435 0.0324 41 O23 2py 0.0033 -0.0046 0.0453 0.5596 0.0151 -0.0045 0.3108 0.1361 -0.3749 0.1081 42 O23 2py 0.0004 -0.0021 0.0105 0.4687 -0.0433 0.0007 0.2533 0.1617 -0.3194 0.1160 43 O23 2py -0.0044 -0.0010 0.0211 0.0832 -0.2255 0.0184 0.0141 0.2428 -0.0975 -0.0283 44 O23 2pz -0.0040 -0.0053 0.0055 -0.0514 -0.0268 0.7739 0.1740 -0.0868 -0.0085 -0.0241 45 O23 2pz -0.0063 -0.0048 0.0080 -0.0323 0.0232 0.6406 0.1023 -0.0399 -0.0047 -0.0102 46 O23 2pz -0.0082 0.0012 0.0023 -0.0201 -0.2070 0.0604 0.2431 -0.2023 0.0024 0.0147 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0009 -0.0007 -0.0015 -0.0003 -0.0042 -0.0027 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0046 0.0010 -0.0048 0.0027 0.0020 -0.0024 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0028 -0.0048 0.0037 0.0044 -0.0005 0.0015 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 -0.0007 0.0031 -0.0035 -0.0006 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0116 -0.0008 0.0003 0.0023 0.0010 -0.0059 0.0026 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0042 -0.0210 0.0535 -0.1277 0.0045 0.0104 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0138 0.0562 -0.1324 0.3209 -0.0092 -0.0360 54 N12 2px -0.0015 -0.0011 0.0030 -0.0124 -0.0241 0.0518 -0.1279 0.3264 -0.0161 -0.0598 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0236 0.0896 -0.2292 0.5474 -0.0208 -0.0582 56 N12 2py -0.0005 -0.0036 -0.0042 -0.0041 -0.0280 0.1217 -0.2888 0.6869 -0.0225 -0.1148 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0214 0.0800 -0.1940 0.4537 -0.0160 -0.0472 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0043 0.0736 -0.2383 0.5424 -0.0186 -0.0900 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 0.0001 -0.0035 0.0015 0.0020 60 N3 2py 0.0007 -0.0009 -0.0048 0.0087 0.0088 0.0177 -0.0330 0.0612 -0.0042 -0.0059 61 N45 1s -0.0020 0.0000 -0.0008 0.0166 0.1319 0.0079 -0.0367 -0.0099 0.0016 0.0130 62 N45 2px 0.0012 0.0000 0.0005 -0.0396 -0.3304 -0.0258 0.0890 0.0277 -0.0013 -0.0406 63 N45 2px 0.0034 0.0004 0.0013 -0.0373 -0.3259 -0.0100 0.0650 0.0448 -0.0001 -0.0539 64 N45 2py 0.0020 0.0000 0.0015 -0.0689 -0.5664 -0.0353 0.1519 0.0445 -0.0083 -0.0666 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0763 -0.7240 -0.0576 0.1918 0.0559 -0.0110 -0.1036 66 N45 2pz -0.0019 0.0000 -0.0007 0.0542 0.4649 0.0333 -0.1179 -0.0350 0.0051 0.0537 67 N45 2pz -0.0011 0.0001 -0.0042 0.0680 0.4972 0.0208 -0.1828 -0.0201 0.0119 0.0740 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 -0.0013 -0.0015 0.0015 0.0020 69 N6 2py -0.0008 -0.0005 -0.0030 -0.0042 -0.0690 -0.0201 0.0368 -0.0104 -0.0008 -0.0044 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1632 -0.1319 -0.0826 -0.0567 -0.0299 -0.0224 -0.0146 Occ. No. 1.0135 0.9865 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0010 -0.0014 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 0.0004 2 FE1 2py 0.0025 0.0074 -0.0101 -0.0136 0.0122 -0.0178 -0.0046 0.0081 0.0005 0.0031 3 FE1 2py -0.0023 -0.0022 0.0019 0.0079 -0.0005 -0.0154 0.0002 0.0124 0.0026 -0.0034 4 FE1 2py -0.0271 0.0051 0.0446 -0.2857 0.0846 0.5075 0.2321 -0.2262 -0.0368 0.1811 5 FE1 2py 0.0203 0.0215 -0.0434 0.1613 -2.2978 -0.2176 -1.1987 -0.3711 -0.0744 0.4148 6 FE1 3d2- 0.2733 0.2731 0.5619 0.0147 0.0015 0.0137 0.0194 0.0000 -0.0041 -0.0482 7 FE1 3d2- 0.0912 0.0858 0.1647 0.0145 -0.0117 -0.0234 -0.0142 -0.0165 -0.0032 -0.0277 8 FE1 3d2- 0.0030 0.0394 -0.0093 -0.0642 0.2714 0.4574 0.3619 0.4956 0.0305 -0.0891 9 FE1 3d1- -0.5542 -0.5557 0.2871 0.0059 0.0214 0.0216 0.0292 0.0109 0.0028 0.0464 10 FE1 3d1- -0.1790 -0.1779 0.0832 0.0181 -0.0021 -0.0099 0.0008 0.0073 0.0034 0.0323 11 FE1 3d1- 0.0569 0.0155 -0.0948 0.0675 0.3067 -0.2393 0.0343 -0.1160 -0.0150 -0.0762 12 FE1 4f3- 0.0001 0.0001 -0.0001 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 0.0019 14 FE1 4f1- 0.0003 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0008 0.0016 0.0012 -0.0038 -0.0004 -0.0018 -0.0020 0.0047 0.0007 0.0035 16 FE2 2py -0.0056 0.0117 0.0086 -0.0280 -0.0031 -0.0132 -0.0146 0.0342 0.0053 0.0254 17 FE2 2py 0.0048 -0.0040 -0.0028 0.0061 -0.0106 -0.0030 -0.0037 0.0037 0.0038 0.0211 18 FE2 2py 0.0253 -0.0182 -0.0493 -0.2086 0.2435 0.3407 0.3335 -0.0425 -0.0414 -0.3882 19 FE2 2py -0.0284 0.0250 0.0421 1.5904 1.3812 -1.0574 -0.0361 1.5998 0.0790 -0.6265 20 FE2 3d2- -0.1774 0.1748 -0.6181 0.0081 0.0008 0.0503 -0.0277 -0.0214 0.0010 0.0103 21 FE2 3d2- -0.0494 0.0447 -0.1276 0.0119 0.0165 -0.0101 -0.0059 -0.0034 0.0034 -0.0094 22 FE2 3d2- 0.0045 0.0232 0.0026 -0.1141 -0.2861 0.2097 0.0531 0.1288 -0.0642 0.1707 23 FE2 3d1- -0.6228 0.6172 0.1784 0.0220 0.0239 -0.0037 -0.0322 -0.0216 -0.0017 -0.0052 24 FE2 3d1- -0.1352 0.1292 0.0283 -0.0220 0.0086 0.0454 -0.0019 -0.0123 0.0016 0.0051 25 FE2 3d1- 0.0714 -0.0525 -0.0876 0.2621 0.1515 -0.1800 0.0557 0.2643 -0.0459 -0.0901 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0001 -0.0001 0.0008 0.0005 0.0006 0.0010 -0.0007 -0.0025 -0.0005 -0.0007 28 FE2 4f1- 0.0007 -0.0005 0.0000 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 0.0006 29 H23 1s 0.0027 -0.0430 0.0029 0.0008 0.0102 -0.0516 -0.0742 -0.0327 -0.0056 -0.0420 30 H23 1s 0.0058 -0.0688 0.0077 -0.2409 0.0395 0.6618 0.5958 -0.2028 0.0162 0.1703 31 O1 2py 0.0017 -0.0642 0.0096 -0.0466 0.0339 0.0712 -0.0233 0.0733 -0.0461 -0.0408 32 O1 2py -0.0024 -0.0656 0.0098 -0.0063 0.0233 0.0947 -0.0236 0.1369 -0.0840 -0.0747 33 O1 2py -0.0019 -0.0447 0.0032 -0.2991 0.1597 -0.2437 0.1062 -0.9686 0.3881 0.2975 34 O1 3d2- -0.0009 -0.0011 -0.0002 -0.0014 0.0007 -0.0026 -0.0022 -0.0010 0.0020 0.0018 35 O1 3d1- 0.0008 0.0007 0.0006 -0.0003 -0.0015 0.0016 -0.0040 0.0004 -0.0020 0.0056 36 O23 1s 0.0064 -0.0603 0.0113 -0.0515 0.0312 -0.0755 -0.0827 0.0219 -0.0018 -0.0114 37 O23 1s 0.0013 0.0802 -0.0333 0.3435 -0.1715 0.0117 0.0747 -0.0414 -0.0190 -0.0112 38 O23 2px -0.0118 0.1025 -0.0088 0.0085 -0.0019 -0.1322 -0.0596 -0.0906 -0.0748 -0.0155 39 O23 2px -0.0034 0.1069 -0.0159 -0.0735 0.0326 -0.1081 -0.0591 -0.1699 -0.1511 -0.0272 40 O23 2px 0.0100 0.0350 -0.0070 -0.2870 0.0070 1.5555 1.2525 0.5037 0.5571 0.3023 41 O23 2py -0.0155 0.0478 0.0052 -0.0902 0.0687 -0.0947 -0.1662 -0.0442 0.0291 -0.0992 42 O23 2py -0.0097 0.0528 -0.0061 -0.1642 0.1070 -0.0264 -0.1929 -0.1097 0.0506 -0.1666 43 O23 2py 0.0131 -0.0293 -0.0094 -0.9926 0.3298 2.3729 2.6058 -0.6028 -0.2146 0.9520 44 O23 2pz 0.0614 -0.0357 -0.1767 -0.0738 -0.0820 -0.0171 -0.0269 0.1074 0.0121 -0.0347 45 O23 2pz 0.0545 -0.0248 -0.1673 -0.1086 -0.0895 0.0011 -0.0418 0.1402 0.0260 -0.0462 46 O23 2pz 0.0717 -0.0102 -0.1218 -0.1121 -1.0098 0.0143 -0.3641 -1.0636 -0.1797 1.0531 47 O23 3d2- -0.0009 -0.0039 0.0009 0.0038 -0.0022 0.0019 0.0034 -0.0034 -0.0014 0.0019 48 O23 3d1- -0.0029 -0.0002 0.0051 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 -0.0010 49 O23 3d0 0.0006 0.0038 0.0013 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0004 0.0047 50 O23 3d1+ -0.0025 -0.0010 0.0021 -0.0004 0.0002 -0.0013 0.0045 0.0008 -0.0047 -0.0052 51 O23 3d2+ -0.0005 0.0011 -0.0008 -0.0038 0.0021 -0.0039 -0.0041 0.0019 -0.0026 0.0005 52 N12 1s 0.0074 0.0083 -0.0141 -0.0105 0.0133 -0.0070 0.0028 0.0002 -0.0004 0.0093 53 N12 2px -0.0170 -0.0198 0.0433 -0.0008 0.0421 -0.0209 0.0180 -0.0326 0.0239 0.1963 54 N12 2px -0.0328 -0.0455 0.0577 0.0063 0.1318 -0.1632 -0.0243 -0.2034 0.0232 0.6213 55 N12 2py -0.0380 -0.0418 0.0721 0.0196 -0.0053 0.0347 0.0330 -0.0042 -0.0009 -0.0211 56 N12 2py -0.0725 -0.0767 0.1344 -0.0420 0.2124 0.1589 0.1616 -0.0727 0.0165 -0.0150 57 N12 2pz -0.0341 -0.0369 0.0568 -0.0040 0.0260 0.0379 0.0287 0.0383 -0.0157 -0.1832 58 N12 2pz -0.0629 -0.0556 0.1183 -0.0721 0.1760 0.1974 0.1408 0.1092 -0.0262 -0.5402 59 N3 2py -0.0041 -0.0036 -0.0014 0.0094 -0.0345 0.0294 -0.0012 0.0151 -0.0034 -0.1363 60 N3 2py -0.0075 0.0011 0.0167 -0.0259 0.0088 0.2061 0.1028 0.1195 -0.0299 -0.4043 61 N45 1s -0.0135 0.0149 0.0159 -0.0274 -0.0047 -0.0037 0.0032 0.0164 0.0031 0.0068 62 N45 2px 0.0355 -0.0394 -0.0447 -0.0493 -0.0485 -0.0940 0.1491 0.0058 0.3026 -0.0504 63 N45 2px 0.0399 -0.0506 -0.0464 -0.1643 -0.0868 -0.3122 0.4830 -0.0061 0.9608 -0.2457 64 N45 2py 0.0658 -0.0713 -0.0766 0.0454 -0.0026 0.0553 0.0863 -0.2741 -0.1936 -0.0507 65 N45 2py 0.0989 -0.1045 -0.1190 -0.0892 -0.0525 0.1793 0.3546 -0.8873 -0.6102 -0.2514 66 N45 2pz -0.0546 0.0578 0.0593 0.0025 -0.0171 -0.1460 0.2153 -0.1257 -0.0122 -0.1085 67 N45 2pz -0.0823 0.0812 0.1037 0.0213 0.0176 -0.2999 0.6453 -0.3843 -0.0058 -0.3421 68 N6 2py 0.0020 -0.0014 0.0006 0.0632 0.0439 0.1236 -0.0848 -0.1562 0.1619 -0.0369 69 N6 2py 0.0138 -0.0075 -0.0181 0.0933 0.0621 0.4218 -0.2292 -0.4689 0.4976 -0.0980 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0092 0.0295 0.0337 0.0735 0.0803 0.1050 0.1454 0.1906 0.2291 0.2547 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0022 -0.0017 0.0139 -0.0101 -0.0034 0.0011 2 FE1 2py 0.0226 0.0076 0.0077 -0.0268 -0.0157 -0.0123 0.1011 -0.0737 -0.0248 0.0083 3 FE1 2py -0.0141 -0.0001 0.0138 -0.0321 -0.0265 -0.0042 0.0820 -0.0613 -0.0483 0.0204 4 FE1 2py 0.2622 -0.0057 -0.4324 0.7146 0.4999 0.2512 -1.2436 0.7539 0.7858 -0.5684 5 FE1 2py 1.6800 0.3890 -0.2884 0.2007 0.7822 -0.7432 0.5104 -0.2925 -0.6738 0.1749 6 FE1 3d2- -0.0161 -0.0120 -0.0328 0.0085 0.0002 0.0054 0.0310 -0.0330 -0.0296 -0.0828 7 FE1 3d2- -0.0244 -0.0121 -0.0590 0.0072 0.0040 -0.0127 -0.0045 0.0270 -0.0612 -0.1224 8 FE1 3d2- 0.1829 0.0755 0.9639 -0.2318 -0.2565 0.1681 -0.4117 -0.0472 0.5704 2.6498 9 FE1 3d1- 0.0208 0.0081 0.0011 -0.0043 0.0031 -0.0137 0.0468 -0.0072 -0.0332 0.0861 10 FE1 3d1- 0.0136 0.0093 0.0303 -0.0188 -0.0062 -0.0176 -0.0385 0.0389 0.0010 0.1042 11 FE1 3d1- -0.3539 -0.1045 -0.7027 0.1511 0.1637 0.0103 0.1025 0.3922 -0.5251 -1.9646 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 -0.0001 -0.0002 -0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 -0.0008 -0.0024 -0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 0.0013 -0.0026 0.0005 15 FE2 2py 0.0056 0.0002 0.0064 0.0077 -0.0047 0.0169 0.0058 0.0010 -0.0013 -0.0079 16 FE2 2py 0.0412 0.0012 0.0471 0.0566 -0.0350 0.1253 0.0432 0.0076 -0.0094 -0.0591 17 FE2 2py 0.0296 -0.0014 0.0138 0.0337 -0.0285 0.0711 0.0323 0.0152 -0.0248 -0.0322 18 FE2 2py -0.7529 -0.0196 -0.1776 -0.9603 0.2728 -1.5358 -0.5156 -0.3692 0.5380 0.5478 19 FE2 2py -0.0474 -0.0592 1.4484 -0.1185 -0.3384 0.3120 -0.4210 0.6108 0.0974 0.3326 20 FE2 3d2- -0.0139 -0.0054 0.0227 -0.0001 -0.0337 0.0323 -0.0424 -0.0729 -0.0343 0.0076 21 FE2 3d2- -0.0285 -0.0091 0.0231 -0.0214 -0.0383 0.0006 -0.0613 -0.0339 -0.0448 0.0351 22 FE2 3d2- 0.6280 0.1968 -0.7482 0.3408 1.0689 -0.6148 1.4482 1.7561 0.7044 -1.0119 23 FE2 3d1- -0.0152 -0.0002 -0.0124 -0.0130 0.0051 -0.0263 -0.0298 -0.0717 0.0026 0.0084 24 FE2 3d1- -0.0014 -0.0062 0.0336 0.0084 -0.0481 0.0623 -0.0024 -0.0552 -0.0253 -0.0188 25 FE2 3d1- 0.2637 0.1159 -0.2907 0.2716 0.8246 -0.3516 0.6551 1.3049 0.8805 -0.5231 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0004 0.0001 0.0012 -0.0017 -0.0009 -0.0005 0.0020 0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0004 -0.0017 0.0012 0.0008 0.0018 -0.0023 0.0009 29 H23 1s 0.0120 0.0061 0.0424 0.0326 0.0400 0.0146 -0.0053 -0.1553 0.2320 -0.0978 30 H23 1s -0.2071 0.0183 -0.0564 0.1091 0.1563 0.2302 0.0119 -2.0445 3.4073 -1.0954 31 O1 2py 0.0680 0.0624 0.0669 -0.0246 0.0421 0.0307 -0.0120 -0.0958 -0.0983 -0.0989 32 O1 2py 0.1073 0.1351 0.1660 -0.0963 0.1077 0.0710 -0.0780 -0.2114 -0.2700 -0.2501 33 O1 2py -1.1276 -0.9793 -0.9305 0.6149 -1.7324 0.2605 0.0415 -0.8081 -0.1751 -0.7398 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0038 -0.0094 0.0048 0.0065 -0.0112 -0.0054 -0.0093 35 O1 3d1- -0.0017 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 -0.0009 -0.0002 0.0064 36 O23 1s 0.0698 0.0162 0.0452 0.0151 0.0008 0.0357 0.0593 -0.0834 0.0289 -0.0544 37 O23 1s -0.1724 -0.0317 -0.2707 -0.1054 0.1696 -0.4550 -0.6856 0.7119 -0.3674 0.4613 38 O23 2px -0.0859 0.0985 -0.0383 -0.0685 0.1025 0.0421 -0.0229 0.0025 0.2546 0.0562 39 O23 2px -0.1605 0.2477 -0.1382 -0.1892 0.3411 0.1380 -0.0389 -0.0446 0.7969 0.1496 40 O23 2px 0.7482 -0.9930 0.3664 1.4466 -0.5943 -1.6159 0.3291 0.1204 2.0321 0.1903 41 O23 2py 0.0597 -0.0370 0.0896 0.0663 0.0492 -0.0748 -0.0425 -0.1697 0.2797 -0.0888 42 O23 2py 0.1081 -0.0866 0.1510 0.2056 0.1477 -0.2086 -0.1772 -0.4569 0.9172 -0.2278 43 O23 2py -1.8103 0.3105 -1.5450 -0.9872 -0.1557 1.5691 0.3493 -1.7075 2.6078 -1.2687 44 O23 2pz -0.0982 -0.0226 0.1439 -0.0287 -0.0854 0.0797 0.0033 0.1562 0.0595 -0.1473 45 O23 2pz -0.1291 -0.0368 0.3391 -0.1180 -0.2640 0.1653 -0.0044 0.3557 0.1479 -0.3628 46 O23 2pz 1.8781 0.2493 -3.3928 2.9940 2.8048 0.3829 0.8454 0.5878 -0.5894 -2.2477 47 O23 3d2- -0.0048 0.0026 -0.0018 -0.0016 0.0029 0.0081 0.0017 -0.0122 0.0199 -0.0052 48 O23 3d1- -0.0056 0.0029 0.0056 -0.0095 -0.0067 -0.0077 0.0046 0.0023 0.0018 0.0003 49 O23 3d0 0.0069 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0143 0.0136 -0.0009 0.0163 50 O23 3d1+ 0.0002 -0.0062 -0.0003 -0.0101 -0.0005 -0.0094 0.0108 0.0025 0.0014 -0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0074 -0.0005 0.0126 0.0053 -0.0071 -0.0199 -0.0083 52 N12 1s 0.0200 0.0068 0.0017 -0.0047 0.0096 -0.0231 0.0811 -0.0484 -0.0121 0.0181 53 N12 2px 0.0197 -0.2178 0.0680 -0.1702 0.1428 0.0193 -0.0234 0.0054 0.0110 -0.0887 54 N12 2px -0.0034 -0.6891 -0.0427 -0.6119 0.6365 0.0740 -0.4207 0.3824 -0.0576 -1.4120 55 N12 2py -0.2460 0.1027 0.0918 0.2227 0.0633 -0.0330 0.0418 0.0140 -0.0066 0.0052 56 N12 2py -0.7555 0.3106 0.1704 0.9666 0.2748 -0.0640 -0.4112 0.4784 0.0308 -0.1797 57 N12 2pz 0.0952 -0.0215 -0.1522 -0.1020 -0.1753 0.0880 -0.0208 -0.0168 0.1052 0.0692 58 N12 2pz 0.2650 -0.0733 -0.2533 -0.4716 -0.8771 0.5021 -0.8506 0.2144 0.6782 0.8099 59 N3 2py -0.0717 -0.1741 0.0038 0.0214 0.1340 0.1069 0.0374 -0.0063 -0.0249 0.0788 60 N3 2py -0.1750 -0.5213 0.1657 0.0606 0.4932 0.4973 0.1387 -0.1266 0.0116 1.1347 61 N45 1s 0.0201 0.0014 0.0519 0.0297 -0.0165 0.0694 -0.0010 0.0224 0.0190 0.0004 62 N45 2px 0.0038 0.0765 -0.0266 -0.0441 0.0966 0.0330 -0.0894 -0.0881 -0.0210 0.0300 63 N45 2px -0.2354 0.2585 0.0100 -0.4339 0.1576 -0.0205 -0.8778 -1.0300 -0.4155 0.4836 64 N45 2py 0.0414 -0.0273 0.0650 -0.0038 -0.0340 -0.0727 0.0202 0.0115 0.0064 0.0259 65 N45 2py -0.0229 -0.1284 0.1532 -0.2672 -0.0976 -0.7380 -0.0048 -0.0072 -0.0619 0.1647 66 N45 2pz 0.1005 0.0192 0.1938 -0.0096 -0.0066 -0.0022 -0.0345 0.0230 -0.0843 0.0005 67 N45 2pz 0.3989 0.0260 1.2672 0.0298 -0.5357 0.6479 -0.3888 -0.3140 -0.4339 0.2623 68 N6 2py 0.0153 0.0564 0.0346 -0.0724 0.0203 0.0270 0.0780 0.0753 0.0015 -0.0174 69 N6 2py 0.1533 0.2698 -0.0053 -0.2339 0.3043 0.0290 0.7250 0.8642 0.2697 -0.3492 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2676 0.3552 0.7104 0.7888 0.8499 0.9945 1.0868 1.1976 1.2135 1.2267 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0004 -0.0182 0.0042 -0.0162 0.0112 0.0021 0.0021 0.0047 0.0049 0.0002 2 FE1 2py 0.0031 -0.1334 0.0315 -0.1216 0.0840 0.0161 0.0161 0.0356 0.0377 0.0013 3 FE1 2py -0.0116 -0.1435 -0.0141 0.0713 -0.0310 -0.0101 -0.0064 -0.0169 -0.0310 -0.0016 4 FE1 2py 1.0144 2.2978 0.3410 -0.2695 -0.1455 0.1765 0.1344 -0.4233 0.2013 0.0229 5 FE1 2py -0.2406 1.1946 -0.3513 0.5378 -0.3487 -0.2251 0.0216 0.3936 -0.2338 -0.0255 6 FE1 3d2- -0.0511 0.0125 -0.0485 0.0052 -0.0689 -0.4346 0.2453 -0.1137 0.0801 0.0097 7 FE1 3d2- -0.0532 0.0185 0.1061 -0.1603 0.2245 0.9242 -0.5571 0.2202 -0.1637 -0.0196 8 FE1 3d2- 1.2866 -0.9165 0.2399 0.1561 -0.4030 -1.1801 0.7019 0.0961 -0.2625 -0.0455 9 FE1 3d1- -0.0236 0.0071 -0.0266 0.1951 0.0240 0.2762 -0.0912 -0.1908 0.1475 0.0216 10 FE1 3d1- -0.0045 0.0449 0.0950 -0.5758 0.0732 -0.5433 0.1568 0.3968 -0.3458 -0.0475 11 FE1 3d1- -0.5357 -2.2288 -0.4152 0.7598 -0.2889 0.7045 -0.3032 0.0510 0.2675 0.0447 12 FE1 4f3- 0.0002 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 -0.0015 -0.0016 -0.0008 0.0003 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 0.0010 0.0006 0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0125 -0.0190 -0.0033 0.0065 0.0067 0.0031 0.0053 0.0040 -0.0002 16 FE2 2py 0.1018 0.0936 -0.1439 -0.0248 0.0496 0.0514 0.0240 0.0412 0.0308 -0.0018 17 FE2 2py 0.0572 0.0613 0.0971 0.0171 -0.0371 -0.0301 -0.0410 -0.0431 -0.0186 0.0020 18 FE2 2py -0.6763 -2.0027 -0.4198 0.2033 0.0755 -0.0952 0.4413 -0.1292 0.1148 0.0185 19 FE2 2py -1.0742 -0.7446 0.6383 -0.1720 -0.3225 -0.1788 -0.2503 0.0677 -0.3444 -0.0200 20 FE2 3d2- -0.0407 0.0203 0.0262 -0.1727 -0.4052 0.2134 0.2335 0.0777 0.0397 0.0029 21 FE2 3d2- -0.0066 -0.0171 -0.2044 0.3575 1.0090 -0.4867 -0.5620 -0.2057 -0.0826 -0.0060 22 FE2 3d2- 1.0017 -0.0632 0.1301 -0.2064 -1.4946 0.3531 0.2047 0.4552 0.6034 0.0455 23 FE2 3d1- 0.0374 -0.0193 -0.2040 -0.1445 -0.2387 -0.1023 -0.3870 -0.1117 0.1073 0.0114 24 FE2 3d1- 0.0348 0.0550 0.6639 0.3707 0.4832 0.2052 0.9366 0.2735 -0.2845 -0.0315 25 FE2 3d1- -1.4961 -1.7879 -0.9973 -0.2601 -0.6692 0.1827 -0.2699 0.1324 0.6466 0.0599 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 -0.0002 0.0002 -0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 0.0016 0.0012 0.0025 0.0012 0.0033 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 -0.0004 0.0014 -0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0181 0.0031 -0.1446 -0.2404 0.1153 -0.0873 -0.4287 1.2566 -0.6529 -0.0770 30 H23 1s 1.0283 -0.3386 0.1640 0.3595 0.2665 0.5484 1.1842 -2.7491 1.6264 0.1899 31 O1 2py 0.0097 -0.0077 -0.0789 -0.1777 -0.0639 -0.0974 0.0464 -0.0022 -0.0369 0.0231 32 O1 2py -0.0386 -0.0217 0.0824 0.1808 0.0354 0.0751 -0.0802 -0.0204 -0.0139 -0.0449 33 O1 2py -0.1626 0.0223 -0.2046 -0.0956 0.9435 0.4700 -0.2041 -0.2998 0.1528 0.1810 34 O1 3d2- 0.0091 -0.0081 -0.0131 -0.0341 -0.0411 -0.0446 0.0096 0.0031 0.0084 0.0043 35 O1 3d1- 0.0046 0.0083 -0.0204 0.0050 -0.0298 0.0446 -0.0198 0.0029 0.0010 0.0162 36 O23 1s 0.1007 -0.0656 -0.0184 -0.0260 0.0095 -0.0518 -0.2147 0.1158 -0.0983 -0.0096 37 O23 1s -1.6323 0.9370 -0.2926 -0.3064 0.2136 0.0215 -0.0924 0.2875 -0.1843 -0.0144 38 O23 2px 0.0199 -0.0012 0.1171 0.2121 0.0776 0.1427 -0.0062 0.1467 -0.1192 0.0510 39 O23 2px 0.0698 0.0879 -0.0246 -0.0646 -0.0635 -0.0049 0.3492 -0.1651 0.2701 -0.0772 40 O23 2px 1.7411 -0.7711 0.2276 0.0866 -0.7912 -0.1904 0.7906 -0.6585 0.5289 0.3372 41 O23 2py 0.0622 -0.0400 0.0460 0.0156 -0.0035 0.0501 0.0907 0.2286 -0.2168 -0.0429 42 O23 2py 0.0423 0.0871 0.1181 0.2423 -0.0343 0.1420 0.4349 -0.2987 0.3571 0.0800 43 O23 2py 2.6827 -1.0798 0.0018 -0.0243 0.5396 0.6210 0.9655 -1.7838 1.3003 -0.0146 44 O23 2pz 0.1053 0.2416 -0.0860 0.0688 0.0247 -0.1767 -0.1471 -0.1399 0.0318 0.0071 45 O23 2pz 0.3170 0.8046 -0.0688 0.0311 -0.0621 -0.0371 -0.2512 -0.2233 0.2450 0.0263 46 O23 2pz 0.2794 1.0154 -0.7469 0.2798 -0.7768 0.9631 -0.2174 0.3452 0.4008 0.0380 47 O23 3d2- -0.0050 0.0054 -0.0371 -0.0655 -0.0109 -0.0513 -0.0729 0.1692 -0.0680 -0.0141 48 O23 3d1- -0.0037 -0.0063 0.0262 -0.0155 -0.0126 0.0617 0.0687 0.0754 -0.0424 -0.0211 49 O23 3d0 0.0141 -0.0073 0.0070 0.0234 0.0429 0.0376 -0.0254 -0.0969 0.0584 0.0063 50 O23 3d1+ -0.0070 -0.0132 0.0386 -0.0147 0.0269 -0.0156 0.0624 0.0408 -0.0294 0.0239 51 O23 3d2+ 0.0133 -0.0110 0.0066 -0.0013 -0.0404 -0.0211 0.0528 -0.0940 0.0483 -0.0007 52 N12 1s -0.0345 0.0867 0.0354 -0.1339 0.0744 0.0188 -0.0070 -0.0270 0.0204 0.0021 53 N12 2px -0.0559 0.0324 -0.1230 0.4403 -0.2360 0.0639 -0.0836 0.2422 0.0783 -0.2573 54 N12 2px -0.2867 0.0249 0.1016 -0.4717 0.2528 0.3762 -0.1554 -0.2415 0.1056 0.1577 55 N12 2py -0.0148 0.0674 -0.1475 0.5284 -0.3358 -0.0540 -0.0078 0.2345 -0.2067 0.1157 56 N12 2py 0.4544 -0.1429 0.3883 -1.1409 0.4510 0.2310 -0.0679 -0.1641 0.1630 -0.0607 57 N12 2pz -0.0755 0.1048 -0.1870 0.4936 -0.2361 -0.1913 0.0467 0.0808 -0.2434 -0.0108 58 N12 2pz 0.4779 0.5743 0.3773 -0.9560 0.4738 -0.0260 0.0398 -0.1964 0.1216 -0.0028 59 N3 2py 0.0406 0.0127 0.0330 -0.1145 0.0379 -0.0754 0.0617 -0.0878 -0.1313 -0.1242 60 N3 2py 0.4787 -0.0725 0.1087 -0.1659 0.0094 -0.2140 0.1054 0.1202 -0.0350 0.0427 61 N45 1s -0.0878 -0.0464 -0.1435 -0.0195 0.0469 0.0245 0.0286 0.0019 0.0184 0.0003 62 N45 2px -0.0530 0.0250 0.4792 0.0925 -0.0648 -0.2067 -0.2400 0.3711 0.5546 0.9906 63 N45 2px 0.1038 0.1777 -0.5052 0.0493 0.5515 -0.0325 0.1007 -0.4615 -0.5008 -0.7637 64 N45 2py -0.0596 -0.0406 0.5608 0.0777 -0.2023 -0.2584 -0.3208 0.0742 -0.0083 -0.5349 65 N45 2py 0.5212 -0.1387 -1.2476 -0.0866 0.4095 0.0368 0.0817 -0.1661 0.2075 0.4209 66 N45 2pz 0.1494 0.0198 -0.5360 0.0011 0.2202 0.0645 0.3533 0.5291 0.5316 0.0532 67 N45 2pz 0.1306 0.5684 1.1243 0.1081 -0.1112 -0.1403 -0.1401 -0.3364 -0.7221 -0.0707 68 N6 2py 0.0110 -0.0323 -0.1315 -0.0391 -0.0442 0.0516 0.0389 -0.2390 -0.5969 0.5293 69 N6 2py 0.1613 -0.2022 -0.1851 -0.0853 -0.2723 0.0466 -0.0416 0.2832 0.6197 -0.3892 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2586 1.2663 1.2905 1.3008 1.3144 1.3217 1.3381 1.4187 1.4622 2.2000 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0017 -0.0003 -0.0076 -0.0038 0.0011 0.0064 0.0055 -0.0381 0.0105 -0.0431 2 FE1 2py 0.0133 -0.0023 -0.0581 -0.0287 0.0082 0.0488 0.0420 -0.2931 0.0803 -0.3416 3 FE1 2py -0.0037 0.0024 0.0595 0.0442 -0.0117 -0.0649 -0.0195 0.2558 -0.0256 0.4216 4 FE1 2py -0.0996 -0.0091 -0.1922 -0.1776 0.0393 0.3393 -0.1072 -0.7295 -1.0444 -0.9949 5 FE1 2py 0.0607 0.0276 0.1009 -0.3128 0.1061 -0.2433 -0.1769 -0.0758 0.1656 -0.2849 6 FE1 3d2- -0.0520 -0.0077 -0.2556 -0.1069 0.0306 -0.0670 0.0786 -0.0010 -0.0284 -0.0226 7 FE1 3d2- 0.0891 0.0172 0.6307 0.3145 -0.0918 0.1251 -0.1815 0.2489 0.1402 0.1097 8 FE1 3d2- 0.3384 -0.0618 -1.0097 0.2569 -0.1681 0.3981 0.3829 -0.2731 0.4386 0.1718 9 FE1 3d1- -0.1875 -0.0073 -0.2238 -0.2727 0.1037 0.0722 0.1122 -0.0193 0.0489 -0.0551 10 FE1 3d1- 0.3969 0.0176 0.5376 0.6926 -0.2570 -0.2976 -0.2445 0.4007 -0.0374 0.2501 11 FE1 3d1- -0.3465 0.0267 0.4608 -0.5431 0.3053 -0.2036 0.1920 0.1124 0.6575 0.2717 12 FE1 4f3- -0.0002 0.0095 0.0003 -0.0006 -0.0014 0.0002 0.0007 0.0001 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0044 0.0011 0.0001 0.0047 -0.0016 0.0128 0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 -0.0040 -0.0032 0.0116 -0.0057 0.0103 15 FE2 2py 0.0010 0.0001 -0.0092 -0.0004 -0.0002 0.0058 0.0094 -0.0428 0.0125 0.1237 16 FE2 2py 0.0074 0.0009 -0.0710 -0.0033 -0.0015 0.0450 0.0728 -0.3344 0.0983 0.9978 17 FE2 2py 0.0016 0.0000 0.0617 -0.0087 0.0055 -0.0626 -0.0738 0.3196 -0.1578 -1.2568 18 FE2 2py 0.0043 -0.0129 0.0950 0.1366 -0.0433 0.1885 0.0983 -0.2191 1.2974 1.3039 19 FE2 2py -0.3057 0.0008 -0.2703 0.0373 -0.0203 -0.1428 0.1234 -0.1783 -0.0696 0.4025 20 FE2 3d2- -0.0194 0.0007 -0.0142 -0.0371 0.0220 -0.0502 0.0521 -0.0081 0.0441 0.0500 21 FE2 3d2- 0.0777 -0.0012 0.0678 0.0962 -0.0614 0.1117 -0.2005 0.1645 -0.2713 -0.1217 22 FE2 3d2- -0.0798 -0.0092 0.1671 -0.5968 0.3191 0.3084 0.3563 -0.4121 -0.1312 -0.5042 23 FE2 3d1- -0.0216 0.0016 0.0365 -0.0053 0.0033 -0.0662 -0.0231 0.0455 -0.0252 -0.0098 24 FE2 3d1- 0.0293 -0.0061 -0.1347 0.0442 -0.0211 0.2584 0.1220 -0.3387 0.3042 0.0306 25 FE2 3d1- -0.1613 0.0028 0.4597 -0.2054 0.1448 0.0755 0.0862 0.1517 0.6598 0.4065 26 FE2 4f3- -0.0004 0.0087 0.0000 0.0003 0.0008 0.0002 0.0001 0.0003 0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 -0.0061 0.0032 -0.0089 0.0162 0.0111 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 -0.0046 -0.0011 0.0139 -0.0058 -0.0031 29 H23 1s -0.0781 0.0062 -0.6679 -0.6099 0.2353 0.0108 0.4381 -0.3774 0.1569 -0.1661 30 H23 1s -0.0443 -0.0312 1.1220 1.1797 -0.5152 0.6721 -0.9264 -1.2779 0.2168 -0.4393 31 O1 2py -0.0001 -0.5994 0.0337 -0.0912 -0.0725 0.7512 -0.0235 0.1697 0.0093 0.0026 32 O1 2py 0.0052 0.8079 0.0074 0.1155 0.0935 -1.1968 0.0349 -0.1766 -0.0464 -0.0038 33 O1 2py -0.1061 -0.5632 0.3100 0.2842 -0.0144 0.2566 -0.4178 0.5335 -0.1538 0.0073 34 O1 3d2- 0.0135 0.0115 0.0055 0.0274 -0.0003 -0.0721 -0.0055 0.0013 -0.0131 -0.1702 35 O1 3d1- -0.0043 0.0026 0.0136 -0.0136 -0.0070 0.0087 0.0000 -0.0021 -0.0222 -0.3524 36 O23 1s 0.0397 0.0140 0.0828 0.0432 -0.0128 -0.1974 -0.0398 0.1119 -0.0040 0.3873 37 O23 1s -0.1892 0.0132 -0.2568 -0.2697 0.0828 -0.1182 -0.0158 0.3328 -0.0760 0.8090 38 O23 2px -0.0895 -0.9753 -0.0602 -0.1913 -0.0883 -0.8251 0.0714 0.4600 -0.1584 0.1185 39 O23 2px -0.0218 1.2805 -0.2760 0.0062 0.1662 1.4917 0.0474 -1.1565 0.3966 -0.3187 40 O23 2px 0.1437 -1.0059 0.0253 0.2348 0.1514 0.0899 0.0802 -0.6269 0.1653 -0.2068 41 O23 2py -0.1365 0.5605 -0.2088 -0.2483 0.2026 0.1869 0.0236 1.1646 -0.2578 0.2075 42 O23 2py -0.0489 -0.7626 -0.2430 -0.0784 -0.1176 0.0432 0.2099 -2.3987 0.6016 -0.5530 43 O23 2py 0.0120 0.5134 0.6487 0.7300 -0.4464 0.7379 -0.5549 0.0378 -0.0611 -0.3621 44 O23 2pz -0.1538 -0.0040 -0.0577 0.1608 -0.0443 -0.0794 0.2422 0.3740 1.3425 0.0212 45 O23 2pz 0.0792 -0.0014 -0.2597 -0.6549 0.1997 0.1354 -0.3818 -0.6969 -2.6144 -0.5033 46 O23 2pz -0.6656 0.0364 0.9215 -0.0511 0.2105 -0.1137 0.5192 0.2970 0.7333 -1.1883 47 O23 3d2- 0.0145 -0.0087 -0.0652 -0.0415 0.0041 -0.0094 0.0457 -0.1067 0.0228 -0.0712 48 O23 3d1- 0.0372 -0.0001 0.0804 0.0684 -0.0092 0.0044 -0.0156 0.0301 0.1683 -0.5028 49 O23 3d0 0.0117 -0.0016 0.0845 0.0721 -0.0298 0.0360 -0.0634 0.0873 -0.0323 0.1924 50 O23 3d1+ 0.0281 0.0033 0.0350 0.0397 -0.0377 -0.0073 -0.0017 0.0198 0.1208 0.0928 51 O23 3d2+ 0.0061 -0.0152 0.0487 0.0423 -0.0326 -0.0793 -0.0278 0.0628 -0.0290 -0.1544 52 N12 1s -0.0112 -0.0002 -0.0080 0.0154 -0.0051 -0.0196 0.0087 0.0191 -0.0147 0.0021 53 N12 2px 0.1958 -0.1989 -0.4824 0.8740 0.5929 0.1195 -0.1326 0.0340 -0.0636 -0.0198 54 N12 2px -0.1985 0.2179 0.7027 -0.6399 -0.4414 -0.2896 0.0016 0.0127 -0.2077 0.0062 55 N12 2py 0.1444 0.1081 -0.0225 -0.2960 -0.6207 0.0501 -0.7707 -0.0549 0.1694 0.0105 56 N12 2py -0.0443 -0.1092 0.2199 0.5703 0.3795 -0.1197 0.6924 0.2114 -0.2677 -0.0023 57 N12 2pz 0.0076 0.0229 0.8387 -0.1244 0.2783 0.0764 0.7080 -0.0589 -0.0846 -0.0013 58 N12 2pz 0.1324 -0.0322 -0.6998 0.4202 -0.3702 0.1736 -0.6613 0.0317 -0.2566 -0.0663 59 N3 2py -0.0941 -0.0714 0.2356 -0.2963 0.6689 -0.0792 -0.5300 -0.0718 0.1602 0.0226 60 N3 2py 0.1438 0.0667 -0.3682 0.3714 -0.5702 0.1914 0.5424 0.1085 0.0286 -0.0073 61 N45 1s 0.0130 0.0007 0.0130 0.0036 -0.0019 -0.0154 -0.0097 0.0202 0.0029 -0.0015 62 N45 2px 0.0433 0.0070 0.0913 -0.0198 0.2609 0.0757 -0.0569 0.0219 0.0237 0.0448 63 N45 2px 0.0542 0.0571 -0.0923 0.2317 -0.3526 -0.2432 -0.0499 0.1338 0.1026 0.1384 64 N45 2py -0.8566 -0.0023 0.0883 0.1527 -0.2060 0.0868 -0.0610 -0.1037 -0.0825 0.0637 65 N45 2py 0.8960 -0.0335 0.0103 -0.1496 0.1919 -0.1536 -0.0393 0.2782 0.0399 -0.0761 66 N45 2pz -0.7682 0.0075 0.2478 0.1680 -0.0635 -0.0282 -0.1536 0.0180 -0.0300 -0.0607 67 N45 2pz 0.5907 -0.0022 -0.4774 -0.1070 0.0165 -0.1286 0.1605 -0.1456 -0.2803 -0.0688 68 N6 2py -0.4068 0.0073 -0.1014 0.2729 0.0337 -0.0061 -0.0332 -0.0761 -0.0580 -0.0057 69 N6 2py 0.3524 0.0251 0.1410 -0.4379 0.0584 0.1215 0.0759 0.0303 -0.0744 -0.1610 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2401 2.2450 2.2781 2.3170 2.4348 2.5583 2.6753 2.7316 3.0826 4.9379 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0088 0.0007 0.0844 0.0296 -0.0867 0.0363 -0.0797 -0.0288 0.0013 2 FE1 2py 0.0121 -0.0691 0.0059 0.6731 0.2375 -0.6984 0.2948 -0.6483 -0.2386 0.0117 3 FE1 2py -0.0131 0.0789 -0.0067 -0.8276 -0.3166 0.9264 -0.3527 0.7716 0.2157 -0.0173 4 FE1 2py -0.0704 0.1883 -0.0125 0.6949 0.8248 -1.1873 0.2993 0.1571 0.8506 -0.0029 5 FE1 2py -0.0161 0.0431 -0.0015 0.2097 0.1708 -0.2884 0.1369 0.0211 0.1095 0.0120 6 FE1 3d2- -0.0046 0.0089 0.0021 0.1021 -0.0097 0.0158 -0.0308 0.0784 0.0364 -0.0002 7 FE1 3d2- 0.0254 -0.0646 -0.0038 -0.2755 -0.0254 -0.0196 0.0780 -0.3636 -0.2577 0.0044 8 FE1 3d2- 0.0412 -0.1197 -0.0042 -0.3944 -0.0015 0.2764 -0.0652 0.1964 -0.2694 -0.0001 9 FE1 3d1- 0.0118 -0.0371 -0.0011 -0.0132 0.0360 -0.0671 -0.0442 0.0695 0.1220 0.0022 10 FE1 3d1- -0.0111 0.0367 0.0051 0.0098 -0.1711 0.1754 0.0949 -0.4126 -0.5947 0.0050 11 FE1 3d1- 0.0786 -0.2467 0.0100 -0.0877 -0.3728 0.5753 -0.2711 -0.0152 -0.2688 -0.0071 12 FE1 4f3- -0.0060 -0.0020 0.0061 -0.0001 0.0002 0.0001 -0.0002 -0.0001 -0.0004 0.0002 13 FE1 4f2- 0.0034 -0.0102 0.0000 -0.0172 -0.0053 0.0071 0.0051 -0.0309 -0.0611 0.0074 14 FE1 4f1- 0.0017 -0.0054 0.0003 0.0019 -0.0078 0.0032 0.0002 -0.0140 -0.0388 0.0092 15 FE2 2py 0.0074 -0.0227 0.0030 0.0223 -0.0767 -0.0391 -0.0208 -0.0064 -0.0089 0.0001 16 FE2 2py 0.0596 -0.1828 0.0243 0.1806 -0.6256 -0.3215 -0.1722 -0.0523 -0.0759 0.0010 17 FE2 2py -0.0728 0.2219 -0.0308 -0.2158 0.8240 0.3744 0.1497 0.0987 0.0379 -0.0017 18 FE2 2py 0.0298 -0.0662 0.0263 -0.2319 -1.0427 0.4221 0.5582 -0.0584 0.5185 -0.0044 19 FE2 2py 0.0042 -0.0043 0.0068 -0.0748 -0.2582 0.0552 0.1456 0.0561 0.0946 -0.0006 20 FE2 3d2- -0.0028 0.0071 0.0004 0.0215 0.0531 0.0577 0.0623 -0.0129 0.0171 0.0012 21 FE2 3d2- 0.0162 -0.0484 -0.0005 -0.0259 -0.1430 -0.2420 -0.2860 0.0147 -0.1344 -0.0044 22 FE2 3d2- 0.0248 -0.0841 -0.0079 -0.0915 0.0780 0.1045 -0.0568 0.1332 -0.2069 -0.0099 23 FE2 3d1- -0.0090 0.0251 -0.0002 0.0419 0.0285 -0.0742 -0.0997 0.0468 -0.0826 0.0009 24 FE2 3d1- 0.0109 -0.0223 -0.0009 -0.1736 -0.0448 0.3566 0.4497 -0.0768 0.3896 -0.0067 25 FE2 3d1- -0.0238 0.0895 0.0100 -0.1261 -0.6451 0.0679 0.1934 0.0462 0.1735 -0.0060 26 FE2 4f3- -0.0047 -0.0014 -0.0039 0.0003 -0.0001 -0.0003 0.0002 0.0000 0.0002 -0.0194 27 FE2 4f2- -0.0032 0.0101 0.0000 -0.0013 0.0037 0.0214 0.0368 -0.0032 0.0493 -0.5698 28 FE2 4f1- 0.0018 -0.0063 0.0001 0.0086 0.0038 -0.0174 -0.0223 -0.0042 -0.0376 -0.8214 29 H23 1s -0.0057 0.0285 -0.0055 -0.2132 0.0639 0.0524 0.7254 0.9885 -0.6775 -0.0103 30 H23 1s 0.1062 -0.3368 -0.0152 -0.4893 0.2361 0.6338 -0.6655 -0.1214 -0.1718 -0.0563 31 O1 2py 0.0073 0.0132 -0.0011 -0.0422 -0.0315 -0.0586 0.0453 -0.0035 0.0815 -0.0098 32 O1 2py 0.0136 -0.0508 0.0038 0.1066 0.0829 0.1894 -0.1653 -0.0072 -0.2836 0.0198 33 O1 2py -0.1409 0.0590 0.0086 0.0121 0.0519 0.1041 -0.1974 -0.1512 -0.0336 -0.0061 34 O1 3d2- 0.7042 -0.2900 -0.0362 -0.3974 -0.1843 -0.3344 0.2068 -0.0221 0.2685 -0.0043 35 O1 3d1- 0.0251 0.0256 0.5856 0.2360 -0.6534 0.2573 0.0588 -0.0290 -0.0130 -0.0046 36 O23 1s -0.3784 1.2033 0.0052 0.5439 -0.1384 -0.5392 1.1539 0.2495 2.4615 0.0089 37 O23 1s -0.5545 1.7595 0.0198 1.1828 -0.4016 -1.4725 2.0926 0.2291 4.3814 0.0292 38 O23 2px 0.0366 -0.0652 0.0050 0.1708 -0.0415 -0.1007 -0.1103 -0.1662 -0.1461 0.0184 39 O23 2px -0.0338 0.1287 -0.0097 -0.4130 0.1070 0.1597 0.5227 0.6634 0.5492 -0.0469 40 O23 2px -0.1248 -0.2791 0.0105 -0.2724 0.0745 0.3039 -0.2576 0.0475 -0.2585 -0.0152 41 O23 2py 0.0215 -0.1063 0.0091 0.2113 -0.1328 -0.2928 -0.1017 -0.2956 -0.0922 0.0132 42 O23 2py -0.0353 0.1254 -0.0219 -0.5050 0.3431 0.6571 0.5792 1.1366 0.3884 -0.0433 43 O23 2py 0.1716 -0.1610 -0.0251 -0.4270 0.2567 0.7311 -0.8534 -0.2228 -0.5253 -0.0391 44 O23 2pz 0.0057 -0.0156 0.0007 -0.0468 -0.0364 0.1503 0.1792 -0.1748 -0.0563 0.0177 45 O23 2pz -0.0281 0.0678 -0.0087 0.3235 0.3887 -0.6987 -0.6009 0.6041 0.2659 -0.0361 46 O23 2pz -0.0179 0.0298 -0.0104 0.4714 0.4831 -0.3922 -0.0193 -0.1168 -0.0326 0.0085 47 O23 3d2- -0.3481 -0.8271 0.0383 0.0455 0.1221 0.2871 -0.4666 -0.5434 0.9153 -0.0006 48 O23 3d1- -0.0299 -0.0336 -0.5699 0.4460 -0.3396 -0.4355 -0.7348 0.7203 0.1708 -0.0063 49 O23 3d0 0.2092 -0.7048 0.0216 0.6578 0.2851 0.3188 0.6426 0.7145 -0.0616 0.0038 50 O23 3d1+ 0.0556 0.0043 0.9906 -0.0546 0.5833 -0.5526 -0.4940 0.4479 0.1132 0.0015 51 O23 3d2+ -0.8960 -0.4539 0.0488 -0.5161 -0.2920 -0.5562 0.5114 0.2867 -0.2169 -0.0043 52 N12 1s 0.0004 -0.0012 0.0000 -0.0012 0.0004 -0.0011 0.0012 -0.0048 -0.0117 -0.0102 53 N12 2px -0.0122 -0.0031 0.0341 0.0148 0.0280 -0.0400 0.0186 -0.0366 -0.0302 -0.0005 54 N12 2px 0.0293 0.0268 -0.0600 0.1628 -0.0585 -0.0424 0.0232 -0.0624 0.0924 -0.0020 55 N12 2py 0.0136 -0.0211 -0.0193 0.0313 0.0226 -0.0506 0.0379 -0.0718 -0.0473 -0.0011 56 N12 2py -0.0322 0.0345 0.0349 -0.0898 -0.0350 0.0746 -0.0052 -0.0612 -0.1168 0.0014 57 N12 2pz 0.0097 -0.0328 0.0006 0.0398 0.0335 -0.0442 0.0282 -0.0536 -0.0400 -0.0024 58 N12 2pz -0.0435 0.1416 -0.0055 -0.0563 0.1113 -0.2182 0.1032 -0.0054 0.1417 0.0044 59 N3 2py -0.0031 -0.0138 0.0209 0.0011 -0.0132 0.0096 0.0030 -0.0041 0.0027 -0.0001 60 N3 2py 0.0210 0.0124 -0.0412 -0.1820 0.0343 0.0735 -0.0235 0.0232 -0.1392 0.0023 61 N45 1s 0.0008 -0.0024 0.0001 0.0018 -0.0019 -0.0029 -0.0039 0.0008 -0.0099 -0.0105 62 N45 2px -0.0104 -0.0161 -0.0238 0.0001 -0.0546 -0.0170 -0.0237 0.0051 -0.0219 0.0022 63 N45 2px 0.0346 0.0261 0.0482 0.0862 0.0564 -0.0676 0.0116 -0.0510 0.0664 -0.0009 64 N45 2py 0.0177 -0.0274 0.0169 0.0314 -0.0630 -0.0528 -0.0372 0.0064 -0.0240 -0.0003 65 N45 2py -0.0338 0.0265 -0.0292 -0.0411 0.0256 -0.0295 -0.1169 0.0251 -0.0976 0.0008 66 N45 2pz -0.0129 0.0413 -0.0022 -0.0286 0.0489 0.0329 0.0358 -0.0080 0.0314 0.0043 67 N45 2pz 0.0252 -0.0855 -0.0018 0.0705 0.2550 0.0006 -0.0800 0.0043 -0.1090 -0.0068 68 N6 2py -0.0067 -0.0080 -0.0144 0.0154 0.0146 -0.0111 0.0020 -0.0011 0.0071 -0.0022 69 N6 2py 0.0215 0.0129 0.0228 -0.0940 -0.0327 0.0424 -0.0691 0.0564 -0.1067 0.0013 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9393 4.9829 5.2176 5.2293 5.2931 5.5734 5.6654 40.0934 40.4666 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 0.0000 0.0018 0.0010 0.0031 0.0456 1.2428 2 FE1 2py 0.0003 0.0303 -0.0001 0.0005 0.0177 0.0093 0.0300 0.0271 0.7957 3 FE1 2py -0.0005 -0.0455 0.0001 -0.0075 -0.0111 -0.0217 -0.0432 -0.0079 -0.4212 4 FE1 2py 0.0026 0.0395 0.0006 -0.0068 -0.3028 0.3165 0.0460 -0.1262 0.2341 5 FE1 2py 0.0041 -0.0082 -0.0038 0.0013 -0.0127 0.1595 -0.1566 -0.0355 0.0609 6 FE1 3d2- -0.0001 -0.0015 0.0000 0.0019 -0.0149 0.0055 0.0065 -0.0004 -0.0013 7 FE1 3d2- 0.0003 0.0216 -0.0007 -0.0034 0.0880 -0.0280 -0.0603 0.0073 0.0110 8 FE1 3d2- -0.0040 -0.0331 0.0048 -0.0160 0.0332 0.0763 0.3509 0.0246 -0.0609 9 FE1 3d1- 0.0001 -0.0030 0.0000 -0.0029 -0.0248 0.0048 0.0100 -0.0033 -0.0015 10 FE1 3d1- -0.0005 0.0391 -0.0002 0.0130 0.1410 -0.0251 -0.0893 0.0249 0.0158 11 FE1 3d1- 0.0019 -0.0268 -0.0022 0.0089 0.1084 -0.2984 0.4330 0.0547 -0.0881 12 FE1 4f3- 0.0076 0.0002 1.0000 0.0107 0.0015 0.0006 -0.0043 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0638 -0.0040 0.4789 -0.8737 0.0226 -0.0277 -0.0014 -0.0005 14 FE1 4f1- -0.0001 0.0668 0.0100 -0.8772 -0.4739 0.0275 -0.0014 -0.0017 -0.0004 15 FE2 2py 0.0000 0.0004 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0466 16 FE2 2py -0.0001 0.0043 0.0002 0.0106 0.0254 0.0211 0.0208 0.7953 -0.0320 17 FE2 2py 0.0002 0.0106 -0.0004 -0.0147 -0.0366 -0.0267 -0.0373 -0.4199 0.0231 18 FE2 2py -0.0014 -0.2601 0.0027 -0.0212 0.0106 -0.1079 0.2717 0.2365 -0.1328 19 FE2 2py -0.0036 -0.0084 0.0038 0.0105 -0.0111 -0.2130 0.0727 0.0605 -0.0398 20 FE2 3d2- 0.0001 -0.0113 -0.0001 -0.0013 -0.0036 0.0035 0.0072 -0.0008 -0.0003 21 FE2 3d2- -0.0002 0.0644 0.0002 0.0098 0.0294 -0.0425 -0.0474 0.0073 0.0057 22 FE2 3d2- 0.0045 0.0252 -0.0039 0.0012 -0.0171 0.2587 0.2279 -0.0557 0.0199 23 FE2 3d1- 0.0001 0.0211 -0.0001 0.0001 0.0068 -0.0068 -0.0070 0.0009 0.0032 24 FE2 3d1- -0.0005 -0.1115 0.0008 -0.0143 -0.0521 0.0702 0.0515 -0.0113 -0.0232 25 FE2 3d1- 0.0016 -0.1066 -0.0017 -0.0047 0.0140 -0.5319 0.0912 0.0921 -0.0625 26 FE2 4f3- -0.9998 0.0020 0.0077 0.0002 0.0002 0.0027 0.0007 0.0000 0.0000 27 FE2 4f2- 0.0127 0.8171 -0.0005 0.0208 0.0650 0.0230 0.0007 0.0001 0.0013 28 FE2 4f1- 0.0148 -0.5657 0.0005 -0.0197 -0.0584 -0.0088 0.0109 -0.0002 -0.0018 29 H23 1s 0.0005 -0.0166 0.0004 -0.0092 -0.0080 0.0451 0.0704 -0.0249 -0.0254 30 H23 1s -0.0012 -0.0699 -0.0005 -0.0687 -0.0955 0.0251 0.0255 -0.0571 -0.0536 31 O1 2py -0.0090 -0.0003 0.0110 -0.0096 0.0013 0.0063 0.0141 0.0005 -0.0002 32 O1 2py 0.0173 0.0206 -0.0221 0.0230 0.0224 -0.0175 -0.0388 -0.0052 -0.0037 33 O1 2py -0.0123 0.0375 0.0146 -0.0018 0.0425 -0.0906 -0.1599 -0.0242 -0.0173 34 O1 3d2- -0.0031 -0.0126 0.0052 -0.0072 -0.0146 0.0018 0.0028 0.0027 0.0024 35 O1 3d1- -0.0028 -0.0047 -0.0045 0.0048 0.0023 0.0038 -0.0050 0.0043 -0.0039 36 O23 1s 0.0001 -0.2627 0.0019 -0.0142 -0.3324 -0.0670 -0.1173 0.0000 -0.0051 37 O23 1s 0.0006 -0.4591 0.0037 -0.0127 -0.6177 -0.2143 -0.3766 0.0689 0.0680 38 O23 2px -0.0163 0.0404 0.0181 0.0228 0.0444 -0.0172 -0.0291 0.0142 0.0154 39 O23 2px 0.0317 -0.1613 -0.0350 -0.0654 -0.1989 0.0757 0.1223 -0.0426 -0.0472 40 O23 2px -0.0211 -0.0207 0.0256 -0.0205 -0.0156 0.1853 0.3144 -0.0184 -0.0227 41 O23 2py 0.0092 0.0694 -0.0111 0.0198 0.0794 -0.0172 -0.0221 0.0254 0.0264 42 O23 2py -0.0175 -0.2392 0.0228 -0.0660 -0.2997 0.0963 0.1343 -0.0842 -0.0891 43 O23 2py 0.0102 0.0434 -0.0156 -0.0388 0.0570 0.1421 0.2235 -0.0806 -0.0738 44 O23 2pz -0.0001 -0.0508 -0.0002 -0.0226 0.0407 -0.0199 0.0096 -0.0003 0.0029 45 O23 2pz 0.0002 0.1915 0.0009 0.0518 -0.1880 0.1148 -0.0498 -0.0533 0.0397 46 O23 2pz 0.0127 0.0102 -0.0127 -0.0120 -0.0010 0.1241 -0.0407 -0.1573 0.1592 47 O23 3d2- 0.0032 -0.0398 -0.0047 -0.0075 -0.0603 0.0099 0.0145 -0.0043 -0.0073 48 O23 3d1- 0.0036 0.0597 0.0041 0.0091 -0.0691 0.0047 0.0007 0.0026 -0.0099 49 O23 3d0 0.0000 -0.0278 0.0001 0.0071 -0.0246 0.0153 0.0241 -0.0036 -0.0050 50 O23 3d1+ -0.0051 0.0400 -0.0074 -0.0004 -0.0425 -0.0016 0.0063 -0.0034 -0.0012 51 O23 3d2+ 0.0059 0.0082 -0.0085 -0.0042 0.0180 -0.0037 -0.0050 0.0056 0.0069 52 N12 1s 0.0000 -0.0147 -0.0065 -0.0131 0.0441 0.3197 -1.4680 -0.0044 -0.0057 53 N12 2px 0.0002 0.0016 0.0046 0.0021 0.0076 0.0206 -0.0721 -0.0008 0.0057 54 N12 2px 0.0016 0.0120 -0.0175 0.0018 -0.0241 -0.0538 -0.0039 0.0029 0.0176 55 N12 2py -0.0001 -0.0006 -0.0031 0.0004 0.0172 0.0257 -0.1112 0.0012 0.0093 56 N12 2py -0.0003 0.0217 0.0096 -0.0014 0.0015 0.0163 -0.0399 -0.0083 -0.0039 57 N12 2pz 0.0004 0.0015 -0.0006 -0.0040 0.0117 0.0311 -0.0880 0.0008 0.0078 58 N12 2pz -0.0024 0.0130 0.0039 0.0051 -0.0594 0.0390 -0.0643 -0.0193 0.0274 59 N3 2py 0.0002 -0.0017 0.0028 -0.0017 0.0022 -0.0050 0.0068 0.0013 -0.0003 60 N3 2py -0.0006 0.0010 -0.0089 -0.0020 0.0207 0.0551 -0.0167 -0.0067 -0.0172 61 N45 1s -0.0039 0.0342 -0.0002 -0.0205 -0.0327 -1.4649 -0.3289 -0.0060 -0.0037 62 N45 2px -0.0053 0.0062 -0.0001 -0.0006 0.0016 -0.0749 -0.0114 0.0055 -0.0011 63 N45 2px 0.0164 -0.0187 -0.0002 -0.0023 0.0058 0.0280 -0.0569 0.0165 0.0040 64 N45 2py 0.0030 0.0160 0.0000 -0.0011 -0.0001 -0.1105 -0.0229 0.0093 0.0005 65 N45 2py -0.0100 -0.0108 0.0007 0.0015 0.0199 -0.0535 -0.0063 -0.0070 -0.0065 66 N45 2pz 0.0003 -0.0097 -0.0003 0.0020 -0.0013 0.0943 0.0099 -0.0076 -0.0003 67 N45 2pz -0.0032 0.0577 0.0021 0.0017 -0.0081 0.0765 -0.0125 -0.0286 0.0209 68 N6 2py -0.0030 0.0024 0.0000 -0.0001 -0.0014 0.0088 -0.0017 -0.0001 0.0012 69 N6 2py 0.0109 0.0117 -0.0019 0.0029 0.0049 -0.0480 0.0465 -0.0178 -0.0066 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1166 2.3338 0.4624 0.9241 1.8353 3.6692 0.0627 0.0314 0.0628 0.0313 2px 2.0929 2.2105 0.0000 0.0000 1.5411 3.6355 0.6093 0.3505 0.5689 1.1752 2pz 2.2700 2.4593 0.0000 0.0000 1.6573 3.2911 1.2645 1.5782 1.1580 0.5882 3d0 1.9580 1.0491 0.0000 0.0000 0.0018 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1114 1.2403 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0423 1.1060 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0930 2.1929 0.0000 0.0000 1.9134 3.2583 1.8366 -0.0148 1.7416 -0.0182 3d2- 1.0307 1.1052 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1225 1.2301 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8377 14.9277 0.4624 0.9241 6.9540 13.8680 3.7731 1.9453 3.5313 1.7764 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18208913 0.00000000 -4.06523752 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.18095530 0.00000000 -2.08102523 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.37019674 0.00000000 0.93020194 -214.36285040 0.00000000 -453.86073970 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.32406774 0.00000000 0.93012570 -30.32507882 0.00000000 3.07184195 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.74159832 0.00000000 1.39530292 119.75261782 0.00000000 -239.49421614 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.69744930 0.00000000 1.39518855 -16.69896593 0.00000000 33.39641523 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.54307977 0.00217693 -0.00008185 -0.00274882 -0.01023993 0.66300388 0.00013261 0.00186589 -0.00058853 0.54145625 -0.00043200 -0.00226057 0.00222540 -0.11379380 0.54152290 -0.11336554 -0.00187065 -0.00013601 -0.00015310 0.00078201 0.54282311 symmetry species 2 0.54279021 -0.00000441 0.54123199 -0.00021215 -0.11348658 0.54134500 0.11312560 0.00019649 0.00004119 0.54282874 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0005 -0.0003 0.0030 0.0065 0.0032 0.0065 0.0001 0.0001 0.0005 0.0003 2px 0.0008 0.0003 0.0000 0.0000 0.0051 0.0126 0.0023 -0.0006 0.0054 0.0112 2pz -0.0008 -0.0011 0.0000 0.0000 0.0161 0.0335 0.0032 0.0061 0.0101 0.0055 3d0 0.0064 0.6529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4125 0.6166 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4208 0.6322 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0006 0.0006 0.0000 0.0000 0.0067 0.0114 0.0060 0.0001 0.0159 0.0002 3d2- 0.4210 0.6331 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4143 0.6176 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.6762 3.1520 0.0030 0.0065 0.0314 0.0645 0.0116 0.0056 0.0320 0.0172 Total electronic charge= 5.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.79 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.08 0.00 2) Wave function optimization : 10542.78 1.00 - transformation section : 10265.09 0.97 . AO=>MO integral transformation : 3479.56 0.33 . Fock-matrix generation : 3574.28 0.34 - CI optimization : 195.94 0.02 . construct Hdiag : 0.34 0.00 . construct Hsel : 42.35 0.00 . Davidson diagonalization : 142.40 0.01 .. sigma vector generation : 122.64 0.01 .. HCSCE : 0.83 0.00 .. page_in/page_out : 10.30 0.00 . density matrix generation : 9.28 0.00 - orbital optimization : 81.71 0.01 3) Output section : 4.01 0.00 - Create/update the file RELAX : 0.02 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 3.99 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10547.58 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 20.00 7868.44 22.00 8655.28 15 JOBIPH 837.66 58.00 1445.68 225.00 5877.54 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 910.41 360.00 8403.75 93.00 2170.97 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 83205.0021300240.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 83689.0021321042.40 361.00 16998.52 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sat Dec 28 18:04:39 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link JOBMIX /work1/yannick/Fe52/molcas/Fe52.JobMix Making symbolic link PT2ORB /work1/yannick/Fe52/molcas/Fe52.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe52/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe52/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe52/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe52/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe52/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe52/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe52/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe52/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe52/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe52/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe52/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe52/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe52/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe52/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe52/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe52/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe52/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe52/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe52/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe52/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe52/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe52/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe52/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe52/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe52/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe52/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe52/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe52/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe52/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe52/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe52/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe52/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe52/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe52/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe52/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe52/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe52/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe52/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe52/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe52/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Existing file returncode --- Start Module: caspt2 at Sat Dec 28 18:04:40 CET 2002 Input File: yannick.temp_interpret.15547 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 18:04:41 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 17:02:11 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Number of configuration state fnc. 2490 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33527545 Approximate needs (provisional guess only): Needed for POLY3: 760680 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8492 -4.5182 -3.2753 -3.2712 -2.9687 -2.9672 -1.5538 -1.5370 -0.9711 -0.9135 1 FE1 1s -0.0004 0.4297 -0.0007 0.0000 0.0003 -0.0014 0.0197 0.0027 -0.0315 -0.0016 2 FE1 1s -0.0007 0.7562 -0.0008 0.0000 0.0005 -0.0037 0.0413 0.0056 -0.0664 -0.0034 3 FE1 1s -0.0007 0.5146 -0.0024 -0.0002 0.0003 0.0019 0.0288 0.0041 -0.0539 -0.0028 4 FE1 1s 0.0024 0.0323 0.0077 -0.0009 0.0008 -0.0086 -0.0636 -0.0094 0.0492 -0.0027 5 FE1 1s -0.0065 -0.0227 0.0384 0.0044 -0.0010 0.0059 0.0146 0.0130 -0.0714 0.0016 6 FE1 1s 0.0000 0.0003 0.0043 0.0003 -0.0002 -0.0018 0.0042 0.0013 0.0069 0.0015 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1106 -0.0070 0.0007 -0.0048 -0.0004 0.0062 8 FE1 2px 0.0000 0.0007 0.0000 -0.0006 -0.7317 -0.0466 0.0047 -0.0336 -0.0028 0.0437 9 FE1 2px 0.0001 0.0002 0.0000 0.0001 -0.3960 -0.0246 0.0017 -0.0120 -0.0014 0.0192 10 FE1 2px -0.0003 -0.0003 0.0000 -0.0044 -0.0060 -0.0002 -0.0018 0.0157 0.0015 -0.0059 11 FE1 2px -0.0005 0.0004 0.0001 -0.0009 -0.0001 -0.0003 0.0015 -0.0038 -0.0005 -0.0065 12 FE1 2pz 0.0000 -0.0004 -0.0007 0.0000 0.0069 -0.1097 -0.0053 -0.0007 0.0075 0.0003 13 FE1 2pz -0.0002 -0.0025 -0.0049 -0.0002 0.0455 -0.7263 -0.0365 -0.0050 0.0530 0.0022 14 FE1 2pz -0.0001 -0.0006 -0.0030 0.0000 0.0257 -0.4007 -0.0151 -0.0019 0.0229 0.0005 15 FE1 2pz -0.0010 -0.0089 -0.0127 0.0000 -0.0001 -0.0010 0.0129 0.0013 -0.0045 0.0032 16 FE1 2pz 0.0006 0.0038 -0.0114 -0.0009 0.0004 0.0026 -0.0080 -0.0038 0.0177 0.0002 17 FE1 3d0 0.0022 0.0346 -0.0005 -0.0002 0.0039 -0.0159 0.0060 0.0058 0.0103 -0.0260 18 FE1 3d0 0.0010 0.0189 0.0034 0.0000 0.0020 -0.0073 0.0035 0.0026 0.0054 -0.0099 19 FE1 3d0 0.0019 0.0073 -0.0022 -0.0007 0.0011 -0.0088 0.0017 -0.0018 0.0119 -0.0015 20 FE1 3d1+ -0.0001 -0.0024 0.0000 0.0000 -0.0005 0.0014 0.0014 -0.0140 -0.0018 0.0446 21 FE1 3d1+ -0.0001 -0.0012 0.0000 0.0009 -0.0012 0.0009 0.0013 -0.0105 -0.0008 0.0198 22 FE1 3d1+ 0.0010 0.0006 -0.0006 0.0010 -0.0002 -0.0005 -0.0013 0.0023 0.0005 -0.0090 23 FE1 3d2+ 0.0000 0.0001 0.0000 0.0001 0.0005 -0.0002 -0.0012 0.0094 0.0011 -0.0162 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0005 0.0068 -0.0004 -0.0046 25 FE1 3d2+ 0.0012 -0.0005 -0.0008 -0.0030 -0.0007 0.0005 -0.0020 0.0035 0.0034 -0.0266 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0006 -0.0026 -0.0005 -0.0001 -0.0002 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0009 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0009 0.0000 0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0000 30 FE2 1s 0.4365 0.0003 0.0018 0.0001 0.0000 -0.0007 0.0204 0.0028 -0.0520 -0.0033 31 FE2 1s 0.7796 0.0004 0.0028 0.0002 0.0000 -0.0004 0.0440 0.0061 -0.1137 -0.0071 32 FE2 1s 0.5037 0.0011 0.0047 -0.0001 0.0005 -0.0045 0.0322 0.0045 -0.0936 -0.0072 33 FE2 1s 0.0069 -0.0050 -0.0090 0.0004 -0.0015 0.0134 -0.1044 -0.0143 0.2169 0.0174 34 FE2 1s 0.0023 0.0143 -0.0415 -0.0038 0.0012 -0.0054 0.0032 -0.0106 0.0047 -0.0043 35 FE2 1s 0.0007 0.0001 -0.0039 -0.0005 0.0001 0.0009 -0.0019 -0.0009 0.0088 -0.0004 36 FE2 2px 0.0000 0.0000 0.0039 -0.1127 0.0001 0.0000 0.0006 -0.0043 -0.0002 0.0062 37 FE2 2px 0.0001 0.0000 0.0256 -0.7493 0.0009 0.0000 0.0042 -0.0305 -0.0017 0.0449 38 FE2 2px 0.0000 0.0000 0.0131 -0.3817 0.0006 0.0000 0.0012 -0.0072 -0.0006 0.0096 39 FE2 2px -0.0001 0.0002 0.0006 0.0045 -0.0003 -0.0003 -0.0055 0.0309 0.0028 -0.0623 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 -0.0001 0.0000 0.0006 -0.0005 0.0002 0.0101 41 FE2 2pz -0.0003 0.0000 0.1125 0.0039 0.0001 -0.0012 0.0048 0.0006 -0.0064 -0.0001 42 FE2 2pz -0.0019 -0.0002 0.7478 0.0257 0.0005 -0.0081 0.0336 0.0046 -0.0461 -0.0009 43 FE2 2pz -0.0019 0.0001 0.3840 0.0132 0.0003 -0.0042 0.0103 0.0015 -0.0056 0.0006 44 FE2 2pz -0.0011 -0.0045 -0.0172 -0.0004 -0.0011 0.0108 -0.0429 -0.0070 0.0256 0.0006 45 FE2 2pz 0.0004 0.0024 -0.0117 -0.0012 0.0002 -0.0015 -0.0010 -0.0025 -0.0291 -0.0058 46 FE2 3d0 0.0009 0.0029 -0.0008 0.0001 0.0003 -0.0010 -0.0014 0.0001 0.0221 0.0001 47 FE2 3d0 0.0009 0.0008 -0.0025 -0.0003 -0.0003 0.0043 -0.0036 -0.0006 0.0195 0.0006 48 FE2 3d0 -0.0067 -0.0017 -0.0033 0.0036 -0.0003 0.0029 0.0024 0.0020 -0.0227 0.0053 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0028 -0.0001 0.0000 -0.0027 0.0201 0.0039 -0.0885 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0020 -0.0005 -0.0001 -0.0021 0.0165 0.0025 -0.0523 51 FE2 3d1+ 0.0006 0.0000 -0.0004 0.0031 0.0002 0.0000 -0.0019 0.0026 0.0022 -0.0391 52 FE2 3d2+ 0.0000 0.0002 0.0000 0.0007 0.0001 -0.0001 -0.0015 0.0128 0.0010 -0.0375 53 FE2 3d2+ 0.0001 0.0001 -0.0002 0.0005 -0.0001 -0.0001 -0.0012 0.0098 0.0003 -0.0211 54 FE2 3d2+ 0.0000 0.0002 0.0001 0.0014 -0.0006 -0.0001 -0.0007 0.0063 0.0045 -0.0253 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0006 0.0001 -0.0002 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0004 0.0000 59 H1 1s 0.0003 0.0011 -0.0001 0.0002 0.0002 -0.0003 -0.0740 0.0842 -0.1309 0.1773 60 H1 1s -0.0001 -0.0001 0.0012 0.0011 0.0006 -0.0005 -0.0013 0.0095 -0.0508 0.0773 61 H23 1s 0.0003 0.0011 -0.0002 -0.0004 0.0000 -0.0002 -0.1104 -0.1092 -0.2333 -0.1958 62 H23 1s 0.0007 -0.0013 0.0026 -0.0012 -0.0002 -0.0011 -0.0021 -0.0095 -0.0852 -0.0834 63 O1 1s -0.0003 -0.0003 -0.0013 0.0018 0.0040 -0.0030 0.2965 -0.3229 -0.0079 0.0539 64 O1 1s 0.0001 -0.0023 0.0045 -0.0045 -0.0045 0.0021 -0.3477 0.3852 0.0172 -0.0885 65 O1 2px -0.0002 0.0008 -0.0020 0.0022 0.0036 -0.0031 -0.0155 0.0272 -0.2794 0.3822 66 O1 2px -0.0009 0.0025 -0.0033 0.0011 0.0021 -0.0029 -0.0044 0.0057 -0.2269 0.3190 67 O1 2px 0.0000 0.0031 -0.0007 -0.0007 0.0005 0.0005 -0.0224 0.0115 -0.0197 0.0569 68 O1 2pz -0.0003 0.0026 -0.0015 0.0023 -0.0030 0.0008 0.0029 -0.0023 -0.0275 0.0278 69 O1 2pz 0.0001 0.0015 -0.0022 0.0034 -0.0027 0.0005 0.0018 -0.0037 -0.0175 0.0181 70 O1 2pz 0.0025 0.0046 -0.0043 0.0020 0.0012 -0.0040 0.0009 0.0004 0.0308 0.0036 71 O1 3d0 0.0001 0.0000 -0.0002 -0.0004 -0.0004 -0.0003 0.0033 -0.0038 0.0063 -0.0093 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0008 -0.0004 0.0005 0.0019 -0.0018 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0076 0.0111 74 O23 1s -0.0005 -0.0017 -0.0025 -0.0018 -0.0033 -0.0064 0.4467 0.4243 -0.0056 -0.0542 75 O23 1s 0.0009 -0.0028 0.0082 0.0052 0.0043 0.0040 -0.5225 -0.5038 0.0235 0.0921 76 O23 2px 0.0003 0.0001 0.0018 0.0005 0.0005 0.0029 0.0088 0.0210 0.2528 0.1143 77 O23 2px 0.0008 -0.0016 0.0033 -0.0014 -0.0011 0.0022 0.0022 0.0045 0.2040 0.1024 78 O23 2px 0.0018 -0.0034 0.0007 -0.0036 0.0009 -0.0003 0.0139 0.0132 0.0219 0.0028 79 O23 2py 0.0004 0.0010 0.0032 0.0026 0.0031 0.0050 0.0183 0.0246 0.4272 0.4195 80 O23 2py 0.0018 -0.0020 0.0056 0.0016 0.0025 0.0035 0.0057 0.0054 0.3466 0.3461 81 O23 2py -0.0004 -0.0052 0.0024 0.0000 0.0000 -0.0012 0.0331 0.0158 0.0217 0.0657 82 O23 2pz -0.0004 0.0082 -0.0028 -0.0024 0.0035 0.0008 0.0057 0.0045 -0.0601 -0.0343 83 O23 2pz -0.0001 0.0057 -0.0039 -0.0042 0.0034 0.0001 0.0046 0.0064 -0.0414 -0.0239 84 O23 2pz 0.0072 0.0097 -0.0109 -0.0057 0.0002 -0.0079 0.0016 -0.0088 0.0618 -0.0014 85 O23 3d2- 0.0004 0.0005 0.0011 0.0000 -0.0001 0.0013 -0.0156 -0.0143 -0.0111 -0.0116 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0014 0.0013 0.0016 0.0007 0.0006 -0.0033 -0.0021 87 O23 3d0 0.0001 0.0000 -0.0004 0.0004 0.0005 -0.0006 0.0050 0.0049 0.0111 0.0103 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0001 0.0009 0.0001 0.0001 -0.0020 -0.0007 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0011 -0.0008 0.0089 0.0090 0.0070 0.0040 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0011 -0.0016 -0.0017 -0.0005 0.0063 0.0016 91 N12 2px 0.0000 0.0000 0.0000 0.0000 0.0006 0.0014 0.0026 0.0009 -0.0132 -0.0037 92 N12 2px -0.0001 0.0001 -0.0009 0.0004 0.0021 0.0008 0.0039 -0.0070 -0.0086 0.0091 93 N12 2py 0.0000 0.0000 0.0000 0.0000 0.0013 0.0024 0.0046 0.0005 -0.0231 -0.0061 94 N12 2py 0.0010 0.0006 -0.0022 -0.0010 0.0011 0.0008 0.0032 0.0023 -0.0109 -0.0119 95 N12 2pz 0.0000 0.0010 0.0000 0.0000 0.0012 0.0013 0.0044 0.0006 -0.0199 -0.0050 96 N12 2pz -0.0001 -0.0015 0.0010 -0.0003 0.0009 0.0046 0.0021 0.0003 -0.0191 -0.0023 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0010 -0.0001 0.0032 -0.0002 98 N3 2px 0.0000 -0.0002 0.0000 0.0000 0.0013 -0.0008 -0.0017 -0.0003 0.0079 -0.0009 99 N3 2px -0.0002 -0.0026 0.0010 -0.0003 -0.0004 0.0019 -0.0005 -0.0008 0.0001 -0.0004 100 N3 2pz 0.0001 0.0015 0.0000 0.0000 -0.0013 0.0002 0.0034 0.0009 -0.0151 0.0010 101 N3 2pz 0.0002 -0.0004 0.0003 0.0003 -0.0031 0.0019 0.0035 0.0019 -0.0165 -0.0013 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0020 -0.0007 0.0242 0.0112 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0031 0.0014 -0.0572 -0.0273 104 N45 2px -0.0023 -0.0005 0.0026 0.0019 0.0005 0.0005 0.0041 -0.0061 -0.0472 -0.0272 105 N45 2py 0.0001 -0.0008 0.0021 0.0014 -0.0001 0.0002 0.0055 0.0013 -0.0986 -0.0469 106 N45 2py -0.0035 -0.0006 0.0039 0.0027 -0.0005 0.0007 0.0053 0.0046 -0.0748 -0.0416 107 N45 2pz 0.0000 0.0005 -0.0016 -0.0012 0.0000 -0.0002 -0.0051 -0.0012 0.0809 0.0378 108 N45 2pz -0.0011 0.0022 -0.0029 0.0003 0.0001 -0.0009 0.0058 -0.0001 0.0745 0.0469 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0011 0.0003 0.0128 -0.0072 110 N6 2px 0.0000 0.0005 -0.0013 0.0014 0.0000 -0.0001 -0.0033 0.0006 0.0604 -0.0348 111 N6 2px 0.0016 0.0005 -0.0019 0.0014 0.0001 -0.0005 -0.0030 -0.0015 0.0486 -0.0381 112 N6 2pz 0.0000 0.0003 -0.0009 0.0010 0.0000 -0.0001 -0.0026 0.0001 0.0427 -0.0239 113 N6 2pz -0.0001 0.0010 -0.0016 0.0022 0.0001 -0.0004 0.0012 0.0009 0.0402 -0.0271 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8958 -0.8314 -0.8113 -0.7877 -0.7692 -0.7446 -0.7153 -1.1364 -0.7505 -1.2093 1 FE1 1s -0.0322 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13 FE1 2pz 0.0208 0.0001 -0.0274 0.0004 0.0075 0.0593 0.0226 0.0001 0.0075 -0.0007 14 FE1 2pz -0.0033 -0.0017 -0.0362 -0.0007 0.0074 0.0677 0.0280 0.0003 0.0013 0.0020 15 FE1 2pz 0.1429 0.0021 0.0487 0.0015 -0.0342 -0.3191 -0.1090 0.0035 0.0788 -0.0424 16 FE1 2pz 0.0991 0.0455 0.1144 0.0053 0.0180 -0.0898 -0.1345 -0.0100 -0.0083 -0.0180 17 FE1 3d0 -0.0416 -0.0118 -0.0734 -0.0347 0.0002 -0.0775 -0.0572 0.0022 -0.8128 0.0132 18 FE1 3d0 -0.0268 -0.0062 -0.0244 -0.0135 -0.0003 -0.0224 -0.0156 0.0010 -0.3316 0.0148 19 FE1 3d0 -0.1540 0.0343 0.0599 0.0024 0.0551 0.2098 -0.0240 -0.0099 -0.0981 0.0106 20 FE1 3d1+ 0.0035 0.0074 0.0072 0.0344 -0.0142 -0.0149 0.0461 0.0109 0.0836 -0.0094 21 FE1 3d1+ 0.0017 0.0046 0.0086 0.0188 -0.0191 -0.0230 0.0581 0.0017 0.0302 -0.0039 22 FE1 3d1+ -0.0046 0.0602 -0.0008 -0.0038 -0.1451 -0.0744 0.2225 -0.0442 -0.0159 0.0016 23 FE1 3d2+ -0.0007 0.0050 -0.0035 -0.0373 0.0489 0.0014 -0.0214 0.0271 -0.0282 -0.0001 24 FE1 3d2+ 0.0002 0.0019 -0.0040 -0.0189 0.0464 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-0.0003 -0.0085 0.0000 0.0002 -0.0005 0.0018 0.0001 -0.0001 37 FE2 2px -0.0016 0.0669 -0.0024 -0.0615 0.0003 0.0012 -0.0040 0.0135 0.0005 -0.0009 38 FE2 2px -0.0013 0.0471 -0.0022 -0.0174 -0.0078 0.0044 -0.0077 -0.0096 0.0001 0.0000 39 FE2 2px 0.0019 -0.0830 0.0009 0.1265 -0.0457 -0.0251 0.0529 -0.0300 -0.0070 0.0046 40 FE2 2px 0.0059 -0.2367 0.0118 0.0303 0.1019 -0.0025 -0.0163 0.0644 0.0003 -0.0019 41 FE2 2pz -0.0081 0.0003 0.0086 0.0003 0.0010 0.0039 0.0011 0.0000 0.0015 -0.0005 42 FE2 2pz -0.0582 0.0025 0.0619 0.0025 0.0069 0.0282 0.0079 0.0001 0.0109 -0.0039 43 FE2 2pz -0.0541 0.0003 0.0397 0.0014 0.0048 0.0238 0.0083 0.0000 -0.0030 0.0058 44 FE2 2pz 0.2830 0.0056 -0.1828 -0.0092 -0.0364 -0.2333 -0.0661 -0.0003 0.0430 -0.0482 45 FE2 2pz 0.1557 0.0317 -0.0419 -0.0070 -0.0063 0.0134 -0.0355 -0.0109 -0.0078 -0.0060 46 FE2 3d0 0.0175 0.0028 0.0248 0.0005 0.0081 0.0407 0.0146 0.0012 0.0155 -0.8940 47 FE2 3d0 0.0119 0.0039 0.0196 0.0006 0.0016 0.0074 -0.0013 -0.0009 -0.0057 -0.2156 48 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0.0101 95 N12 2pz -0.0708 0.0017 -0.2580 0.0253 0.1302 0.3451 -0.1013 0.0022 -0.0164 0.0094 96 N12 2pz -0.0652 -0.0172 -0.3114 0.0216 0.1486 0.4356 -0.0820 0.0098 0.0083 0.0141 97 N3 1s 0.0083 0.0056 0.0251 0.0110 0.0305 -0.0121 -0.0893 0.0010 0.0059 -0.0010 98 N3 2px 0.0228 0.0160 0.0671 0.0294 0.0804 -0.0348 -0.2407 0.0020 0.0053 -0.0023 99 N3 2px 0.0280 0.0159 0.0205 0.0345 0.0950 -0.0051 -0.2599 0.0022 0.0267 -0.0006 100 N3 2pz -0.0436 -0.0327 -0.1244 -0.0605 -0.1649 0.0572 0.4777 -0.0039 -0.0314 0.0053 101 N3 2pz -0.0445 -0.0239 -0.1595 -0.0680 -0.2063 0.0768 0.5981 -0.0118 -0.0299 0.0077 102 N45 1s -0.0825 -0.0724 0.0564 0.0065 0.0295 0.0190 0.0117 0.0162 -0.0044 0.0027 103 N45 2px 0.2044 0.1796 -0.1383 -0.0103 -0.0705 -0.0515 -0.0287 -0.0474 0.0098 -0.0047 104 N45 2px 0.1796 0.3095 -0.1237 -0.0561 -0.1352 -0.0652 -0.0120 -0.0906 0.0079 -0.0052 105 N45 2py 0.3527 0.3233 -0.2392 -0.0343 -0.1283 -0.0862 -0.0552 -0.0819 0.0179 -0.0099 106 N45 2py 0.2912 0.2728 -0.1775 -0.0023 -0.0868 -0.0941 -0.0679 -0.0875 0.0122 -0.0090 107 N45 2pz -0.2847 -0.2678 0.1884 0.0265 0.1003 0.0659 0.0414 0.0676 -0.0120 0.0135 108 N45 2pz -0.3198 -0.2905 0.2766 0.0281 0.1624 0.1141 0.0642 0.1075 -0.0418 0.0048 109 N6 1s -0.0451 0.0749 0.0224 -0.0039 -0.0207 0.0149 -0.0016 -0.0168 -0.0024 0.0018 110 N6 2px -0.2226 0.3774 0.1085 -0.0221 -0.1010 0.0782 -0.0100 -0.0960 -0.0113 0.0072 111 N6 2px -0.1982 0.4331 0.0798 -0.0251 -0.1134 0.0952 -0.0190 -0.1400 -0.0102 0.0093 112 N6 2pz -0.1550 0.2709 0.0722 -0.0179 -0.0695 0.0512 -0.0076 -0.0681 -0.0065 0.0084 113 N6 2pz -0.1705 0.2977 0.1049 -0.0157 -0.0901 0.0671 0.0166 -0.0958 -0.0196 0.0051 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8401 -1.2070 -0.8877 -0.2008 -0.1739 -0.1631 -0.1416 -0.1310 -0.1049 -0.0902 1 FE1 1s 0.0002 0.0000 -0.0010 0.0059 0.0171 -0.0009 0.0002 0.0001 -0.0023 -0.0228 2 FE1 1s 0.0017 0.0000 -0.0020 0.0166 0.0364 -0.0011 0.0042 0.0001 -0.0067 -0.0507 3 FE1 1s -0.0023 -0.0007 -0.0019 -0.0027 0.0407 -0.0060 -0.0133 0.0014 0.0019 -0.0475 4 FE1 1s 0.0120 0.0023 0.0075 -0.0258 -0.3686 0.0537 0.1029 -0.0683 -0.0709 0.6674 5 FE1 1s -0.0399 0.0263 -0.0102 -1.8867 1.9473 -0.3992 0.3681 0.2768 3.2093 -0.4982 6 FE1 1s -0.0080 0.0027 -0.0018 -0.0843 -0.6016 0.0295 -0.9312 -0.1093 3.3157 -2.2224 7 FE1 2px -0.0019 0.0007 0.0000 0.0001 0.0000 0.0017 -0.0002 -0.0020 -0.0004 0.0007 8 FE1 2px -0.0136 0.0047 0.0002 0.0007 0.0001 0.0124 -0.0011 -0.0143 -0.0029 0.0049 9 FE1 2px 0.0048 0.0017 0.0013 0.0011 -0.0039 -0.0105 -0.0020 0.0009 -0.0030 0.0077 10 FE1 2px 0.0303 -0.0031 0.0030 -0.0068 0.0419 0.2801 0.0012 -0.0864 0.0040 -0.0829 11 FE1 2px -0.0428 -0.0002 -0.0095 -0.0416 0.0117 0.2035 -0.3125 2.2022 -0.0126 -0.0789 12 FE1 2pz 0.0005 0.0000 -0.0001 -0.0011 0.0005 -0.0002 0.0032 0.0003 0.0027 0.0003 13 FE1 2pz 0.0035 0.0001 -0.0006 -0.0082 0.0037 -0.0015 0.0232 0.0021 0.0197 0.0018 14 FE1 2pz 0.0007 0.0005 0.0000 -0.0099 -0.0167 0.0021 -0.0109 -0.0023 -0.0001 0.0252 15 FE1 2pz -0.0194 -0.0062 0.0008 0.0339 0.1952 -0.0339 0.1931 0.0679 0.1238 -0.3407 16 FE1 2pz 0.0156 -0.0088 0.0060 0.6210 -0.7692 0.1716 -1.1922 -0.2252 -2.4396 1.4550 17 FE1 3d0 0.0960 0.0013 -0.0071 0.0003 0.0209 -0.0042 0.0239 0.0034 0.0169 -0.0296 18 FE1 3d0 0.0323 0.0023 -0.0028 0.0141 0.0033 -0.0044 0.0111 0.0015 -0.0093 -0.0155 19 FE1 3d0 0.0340 -0.0039 0.0040 0.1208 -0.1483 0.0622 0.0623 -0.0278 0.0291 0.0708 20 FE1 3d1+ 0.8067 0.0251 -0.3440 -0.0004 -0.0027 -0.0092 -0.0073 -0.0191 -0.0065 0.0053 21 FE1 3d1+ 0.2550 0.0111 -0.1154 -0.0002 -0.0022 -0.0177 -0.0059 0.0043 -0.0038 0.0031 22 FE1 3d1+ -0.1063 -0.0034 -0.0231 0.0062 -0.0290 -0.0520 0.1010 -0.3663 0.0343 0.0927 23 FE1 3d2+ -0.3619 0.0050 -0.8050 -0.0005 0.0026 0.0159 0.0058 -0.0011 0.0048 -0.0021 24 FE1 3d2+ -0.1033 0.0025 -0.2457 -0.0013 0.0060 0.0061 -0.0001 -0.0103 0.0010 -0.0128 25 FE1 3d2+ 0.0424 -0.0070 0.0024 0.0047 -0.0482 0.0879 0.0131 0.2015 0.0146 0.1640 26 FE1 4f0 -0.0002 0.0001 0.0000 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ -0.0005 -0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 30 FE2 1s 0.0000 0.0003 0.0000 0.0182 0.0152 0.0001 -0.0121 0.0011 -0.0189 -0.0356 31 FE2 1s 0.0000 0.0006 -0.0001 0.0450 0.0341 -0.0003 -0.0236 0.0028 -0.0431 -0.0839 32 FE2 1s 0.0009 0.0008 0.0000 0.0257 0.0342 0.0023 -0.0418 0.0010 -0.0429 -0.0694 33 FE2 1s -0.0149 -0.0047 -0.0014 -0.2805 -0.1822 0.0061 0.1527 -0.0236 0.3313 0.5065 34 FE2 1s 0.0462 -0.0272 0.0096 1.5899 -1.5430 0.4074 -1.1838 -0.3122 -2.4860 2.7165 35 FE2 1s 0.0045 -0.0025 0.0013 -0.4778 -0.2278 0.0202 1.2238 0.1121 -3.8373 0.6238 36 FE2 2px -0.0001 0.0006 0.0008 -0.0002 0.0006 0.0038 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px -0.0006 0.0040 0.0057 -0.0011 0.0040 0.0281 -0.0014 0.0000 0.0024 -0.0005 38 FE2 2px 0.0010 -0.0014 0.0012 -0.0018 0.0015 -0.0032 -0.0046 0.0119 0.0008 0.0001 39 FE2 2px -0.0337 -0.0055 -0.0226 0.0365 -0.0257 0.1086 0.0917 -0.2329 -0.0175 -0.0287 40 FE2 2px 0.0071 0.0021 0.0065 -0.0520 -0.0164 -1.7393 0.0050 -1.2725 -0.0056 0.0604 41 FE2 2pz -0.0002 -0.0001 0.0000 -0.0021 0.0022 -0.0002 -0.0011 -0.0003 0.0007 -0.0005 42 FE2 2pz -0.0011 -0.0005 0.0001 -0.0157 0.0161 -0.0017 -0.0080 -0.0022 0.0048 -0.0037 43 FE2 2pz 0.0000 0.0012 -0.0002 0.0323 -0.0001 -0.0025 0.0135 0.0007 -0.0202 -0.0291 44 FE2 2pz -0.0101 -0.0087 0.0014 -0.3548 0.0933 0.0366 -0.2744 0.0021 0.1576 0.2496 45 FE2 2pz 0.0069 -0.0066 0.0013 1.3765 -1.3249 0.0658 0.7872 0.0218 -1.7911 0.7655 46 FE2 3d0 -0.0067 -0.1513 0.0017 0.0180 -0.0161 -0.0004 0.0173 0.0007 -0.0187 0.0076 47 FE2 3d0 -0.0001 -0.0367 0.0000 -0.0012 0.0020 0.0003 0.0143 -0.0031 0.0014 0.0081 48 FE2 3d0 -0.0156 0.0069 0.0046 -0.1599 0.1200 -0.0547 0.0031 0.1163 0.2231 -0.1480 49 FE2 3d1+ -0.0125 0.5283 0.0306 0.0015 -0.0025 -0.0193 0.0024 -0.0212 -0.0031 0.0013 50 FE2 3d1+ -0.0025 0.1202 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62 H23 1s 0.0432 -0.0030 0.0018 0.1037 0.0688 0.0380 -0.0088 -0.0070 -0.1622 -0.2948 63 O1 1s -0.0427 0.0016 -0.0064 -0.0216 -0.0449 -0.0312 0.0283 0.0255 0.0281 0.0481 64 O1 1s 0.0719 0.0054 0.0166 0.0762 0.1441 0.1694 -0.0739 -0.1178 -0.1047 -0.1977 65 O1 2px -0.0475 0.0065 -0.0005 0.0162 0.0260 0.0462 -0.0048 -0.0443 -0.0158 -0.0048 66 O1 2px -0.0583 0.0057 -0.0012 -0.0119 0.0286 0.0966 -0.0323 -0.0833 -0.0098 0.0159 67 O1 2px -0.0043 0.0007 0.0029 -0.1388 -0.1976 0.3682 0.1325 -0.1002 0.2770 0.4400 68 O1 2pz 0.0592 -0.0128 0.0347 -0.0212 -0.0012 -0.0436 0.0334 -0.0448 0.0085 0.0273 69 O1 2pz 0.0634 -0.0133 0.0341 -0.0312 -0.0113 -0.0623 0.0556 -0.0554 0.0227 0.0578 70 O1 2pz 0.0754 0.0026 0.0169 0.2224 -0.1493 -0.1917 -0.0898 -0.5111 -0.2497 0.0151 71 O1 3d0 0.0010 -0.0003 -0.0014 -0.0007 -0.0006 -0.0036 -0.0018 0.0020 -0.0008 0.0002 72 O1 3d1+ 0.0036 0.0003 0.0007 0.0011 -0.0011 0.0010 -0.0005 0.0012 -0.0007 0.0003 73 O1 3d2+ -0.0024 0.0003 0.0002 0.0011 0.0022 0.0030 -0.0009 -0.0023 -0.0006 -0.0007 74 O23 1s 0.0442 -0.0043 0.0069 -0.0410 -0.0817 0.0333 0.0582 -0.0194 0.0513 0.1097 75 O23 1s -0.0789 0.0012 -0.0187 0.1437 0.2436 -0.1727 -0.2035 0.0995 -0.2197 -0.3889 76 O23 2px -0.0093 -0.0827 -0.0766 -0.0128 -0.0054 0.0841 0.0106 -0.0649 0.0084 -0.0151 77 O23 2px -0.0130 -0.0766 -0.0797 0.0133 0.0019 0.0474 0.0304 -0.0440 -0.0034 -0.0614 78 O23 2px 0.0551 -0.0068 -0.0095 0.2547 0.0318 0.5854 0.1979 -0.2919 -0.2231 -0.2532 79 O23 2py -0.0545 0.0658 0.0432 -0.0229 -0.0450 0.0106 0.0293 -0.0071 0.0274 0.0515 80 O23 2py -0.0715 0.0641 0.0418 0.0306 -0.0407 0.0696 0.1061 -0.0526 0.0175 0.0070 81 O23 2py -0.0502 0.0068 0.0032 0.2738 0.3656 -0.0034 -0.0508 0.0475 -0.4109 -1.2815 82 O23 2pz -0.0438 0.0313 -0.0371 -0.0430 0.0034 0.0362 0.0640 0.0468 0.0298 0.0532 83 O23 2pz -0.0481 0.0298 -0.0385 -0.0668 -0.0066 0.0431 0.0900 0.0551 0.0534 0.1054 84 O23 2pz -0.0213 -0.0177 -0.0165 0.3582 -0.2206 0.4959 -0.2761 0.3163 -0.3575 0.0301 85 O23 3d2- 0.0022 -0.0001 0.0011 0.0016 0.0031 -0.0039 -0.0024 0.0024 -0.0008 -0.0016 86 O23 3d1- 0.0030 0.0001 -0.0006 -0.0019 0.0020 0.0000 -0.0005 0.0003 0.0001 -0.0002 87 O23 3d0 -0.0017 0.0004 0.0015 -0.0010 -0.0004 0.0039 -0.0027 -0.0024 -0.0014 0.0012 88 O23 3d1+ 0.0014 0.0001 0.0024 -0.0013 0.0012 0.0012 0.0002 0.0027 0.0007 -0.0005 89 O23 3d2+ -0.0019 0.0007 0.0024 -0.0010 -0.0019 -0.0005 0.0013 0.0005 0.0006 -0.0003 90 N12 1s -0.0106 0.0004 -0.0016 0.0082 0.0289 0.0037 0.0255 -0.0048 0.0113 -0.0352 91 N12 2px 0.0358 -0.0007 -0.0022 -0.0096 -0.0188 -0.0191 0.0050 0.0613 0.0100 0.0243 92 N12 2px 0.0822 -0.0004 0.0213 0.0062 0.0109 -0.0012 0.0616 -0.0155 0.0484 -0.0335 93 N12 2py 0.0547 -0.0016 0.0165 -0.0158 -0.0296 -0.0008 0.0249 -0.0396 0.0183 0.0657 94 N12 2py 0.0950 -0.0049 0.0121 0.0143 -0.0220 0.0231 0.1574 -0.1406 0.1083 0.1292 95 N12 2pz 0.0478 -0.0007 0.0053 -0.0048 -0.0398 0.0056 -0.0695 -0.0238 -0.0719 0.0961 96 N12 2pz 0.0817 0.0020 0.0156 -0.0126 -0.0097 0.0009 -0.0246 -0.0802 -0.0685 0.0860 97 N3 1s 0.0116 -0.0015 0.0023 0.0041 0.0123 -0.0076 0.0069 0.0095 0.0028 -0.0156 98 N3 2px 0.0274 -0.0040 0.0100 0.0067 -0.0012 -0.0077 -0.0362 0.0012 -0.0323 0.0175 99 N3 2px 0.0692 -0.0035 0.0146 -0.0093 -0.0299 0.0127 -0.0908 -0.1502 -0.0941 0.0754 100 N3 2pz -0.0765 0.0071 -0.0167 -0.0100 -0.0191 0.0139 0.0047 0.0083 -0.0037 0.0512 101 N3 2pz -0.1352 0.0074 -0.0315 -0.0241 -0.0034 0.0120 0.0492 0.0775 0.0349 0.0610 102 N45 1s 0.0007 0.0024 0.0017 0.0467 0.0024 0.0149 0.0069 0.0050 -0.0278 -0.0415 103 N45 2px -0.0029 -0.0097 -0.0047 -0.0176 -0.0321 -0.1069 0.0231 -0.0361 0.0121 0.0278 104 N45 2px -0.0176 -0.0094 -0.0087 0.0297 -0.0655 -0.1220 0.1138 -0.0425 -0.0015 -0.0325 105 N45 2py -0.0017 -0.0066 -0.0068 -0.0299 -0.0432 0.0491 0.0402 0.0457 0.0466 0.1089 106 N45 2py 0.0046 -0.0051 -0.0058 0.0689 -0.1142 0.1417 0.1708 0.1469 0.0408 0.1941 107 N45 2pz 0.0016 0.0104 0.0050 0.1017 -0.0430 -0.0019 0.0777 0.0210 -0.1161 -0.0558 108 N45 2pz 0.0073 0.0126 0.0126 0.0507 0.0618 -0.0301 -0.0182 0.0861 -0.2013 -0.2537 109 N6 1s -0.0003 -0.0016 -0.0018 0.0236 -0.0012 -0.0158 0.0036 0.0004 -0.0155 -0.0196 110 N6 2px -0.0006 -0.0074 -0.0085 0.0185 0.0232 -0.0087 -0.0241 0.0184 -0.0261 -0.0507 111 N6 2px 0.0022 -0.0100 -0.0113 -0.0149 0.0514 0.1032 -0.0954 0.0523 -0.0422 -0.0616 112 N6 2pz -0.0002 -0.0066 -0.0051 0.0519 -0.0242 -0.0003 0.0452 -0.0012 -0.0582 -0.0397 113 N6 2pz -0.0081 -0.0083 -0.0079 0.0328 0.0096 0.0356 0.0381 0.0066 -0.0901 -0.1292 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0792 -0.0569 -0.0444 -0.0332 -0.0284 -0.0176 -0.0048 0.0090 0.0133 0.0299 1 FE1 1s -0.0031 -0.0013 -0.0003 -0.0012 -0.0056 -0.0080 -0.0003 0.0211 0.0092 -0.0010 2 FE1 1s -0.0065 -0.0025 0.0020 0.0000 -0.0109 -0.0174 0.0012 0.0401 0.0000 0.0081 3 FE1 1s -0.0084 -0.0040 -0.0113 -0.0142 -0.0168 -0.0183 -0.0058 0.0754 0.0992 -0.0430 4 FE1 1s 0.1497 -0.0179 0.3510 0.1138 -0.4472 -0.1682 -0.5621 -0.1138 -2.1147 0.8594 5 FE1 1s 0.1988 0.2135 3.8642 -0.1043 2.7137 0.5068 -0.7131 -5.1537 1.0841 -2.0518 6 FE1 1s -0.2448 0.3067 1.9561 0.2166 0.5431 0.2820 0.1664 -2.0237 -0.1999 -0.4401 7 FE1 2px -0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px -0.0166 0.0041 0.0033 -0.0085 0.0059 0.0168 0.0089 0.0007 -0.0056 -0.0114 9 FE1 2px -0.0192 -0.0002 0.0018 -0.0165 -0.0037 0.0035 -0.0033 -0.0130 -0.0006 0.0072 10 FE1 2px 0.4906 -0.2039 -0.0207 0.3737 -0.0063 0.2084 0.0794 0.0440 -0.0225 -0.0503 11 FE1 2px 0.0123 1.2033 0.0347 0.1112 0.4239 0.5304 0.3467 0.9681 -0.3499 -0.9903 12 FE1 2pz 0.0007 -0.0008 -0.0001 -0.0001 0.0012 -0.0031 -0.0042 0.0062 -0.0064 -0.0001 13 FE1 2pz 0.0049 -0.0060 -0.0011 -0.0010 0.0087 -0.0225 -0.0307 0.0453 -0.0468 -0.0008 14 FE1 2pz 0.0088 -0.0062 0.0048 0.0053 0.0431 -0.0141 -0.0222 -0.0129 0.0154 -0.0115 15 FE1 2pz -0.0875 0.0309 -0.3132 -0.1557 -0.2603 0.2140 0.7311 0.5206 0.3086 -0.0390 16 FE1 2pz 0.1996 -0.3184 -1.2666 -0.1287 -1.1269 -0.5294 -0.6450 3.7428 -0.6080 1.2498 17 FE1 3d0 -0.0046 0.0011 0.0114 -0.0010 -0.0372 -0.0100 -0.0451 0.0752 0.0732 0.0182 18 FE1 3d0 -0.0032 0.0019 0.0266 -0.0008 -0.0316 -0.0104 -0.0814 0.0207 0.0061 -0.0027 19 FE1 3d0 -0.0102 0.0309 -0.3546 0.2508 0.4771 0.0031 0.3424 -0.9419 0.4332 0.0776 20 FE1 3d1+ 0.0141 -0.0284 0.0019 0.0074 0.0070 0.0672 0.0031 -0.0106 -0.0054 0.0035 21 FE1 3d1+ -0.0139 0.0031 0.0012 -0.0022 0.0161 0.0438 0.0022 0.0023 -0.0004 -0.0005 22 FE1 3d1+ -0.1547 -0.0020 -0.0166 0.0869 -0.2862 -0.2074 -0.1706 -0.2630 -0.0020 0.3165 23 FE1 3d2+ -0.0109 0.0174 -0.0016 -0.0069 0.0163 0.0379 -0.0085 0.0264 0.0000 -0.0136 24 FE1 3d2+ 0.0152 -0.0261 0.0020 -0.0125 0.0264 0.0300 0.0082 0.0288 0.0051 -0.0236 25 FE1 3d2+ -0.2793 0.5851 -0.0351 0.3746 -0.2836 -0.0661 -0.1799 -0.1705 -0.0964 0.2966 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ 0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ 0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0015 -0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s -0.0012 -0.0023 0.0059 0.0080 0.0451 0.0015 0.0569 0.0302 0.0389 0.0884 31 FE2 1s -0.0045 -0.0053 0.0067 0.0170 0.1021 0.0023 0.1126 0.0595 0.0722 0.1865 32 FE2 1s 0.0043 -0.0048 0.0404 0.0247 0.1124 0.0071 0.2040 0.1090 0.1603 0.2730 33 FE2 1s 0.0407 -0.0226 -0.1778 0.0009 -0.1213 -0.3022 -2.2408 -1.0397 -2.0297 -1.8842 34 FE2 1s 0.3212 -0.3991 -3.5048 0.1419 -1.5140 -0.5985 1.9882 6.4651 1.7367 2.9851 35 FE2 1s -0.0865 -0.2032 -2.1429 -0.2566 -1.0398 -0.1192 -0.1645 1.6531 -0.1102 0.2114 36 FE2 2px -0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0042 0.0014 0.0040 -0.0002 -0.0065 37 FE2 2px -0.0143 -0.0006 -0.0006 -0.0315 0.0282 0.0312 0.0105 0.0292 -0.0018 -0.0476 38 FE2 2px -0.0059 0.0059 -0.0013 0.0043 0.0165 0.0245 0.0070 0.0192 -0.0043 -0.0271 39 FE2 2px 0.2996 -0.3538 0.0173 -0.0150 -0.3636 -0.4398 -0.1837 -0.4758 0.1100 0.6446 40 FE2 2px -1.1585 -0.3873 0.1016 -1.4899 0.5620 -0.4845 0.2398 0.0920 0.1669 -0.4125 41 FE2 2pz -0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0024 0.0016 -0.0015 0.0029 -0.0044 42 FE2 2pz -0.0097 0.0067 -0.0147 -0.0156 -0.0817 0.0177 0.0122 -0.0113 0.0212 -0.0324 43 FE2 2pz -0.0089 0.0046 -0.0016 -0.0006 -0.0160 0.0051 -0.0173 -0.0472 -0.0069 -0.0066 44 FE2 2pz 0.1731 -0.1242 0.0811 0.0891 0.7703 -0.2128 0.1609 1.1159 -0.2632 0.5889 45 FE2 2pz -0.1404 -0.1267 -2.9988 -0.4298 -2.1052 0.1223 1.2817 2.4751 0.2828 0.5740 46 FE2 3d0 0.0032 0.0037 0.0715 0.0049 -0.0125 0.0013 -0.0169 -0.0106 0.0324 0.0006 47 FE2 3d0 -0.0019 0.0068 0.0351 0.0043 -0.0709 -0.0066 -0.0499 -0.0017 -0.0435 -0.0029 48 FE2 3d0 0.0445 -0.1453 -0.5273 -0.3269 0.8429 0.1826 1.2368 1.0692 0.1961 0.0284 49 FE2 3d1+ 0.0045 0.0474 -0.0017 0.0073 -0.0024 -0.0102 -0.0046 -0.0051 -0.0008 0.0164 50 FE2 3d1+ 0.0337 -0.0018 -0.0041 0.0088 0.0027 0.0085 0.0009 0.0033 0.0017 -0.0154 51 FE2 3d1+ -0.0795 -0.3200 0.0590 -0.2539 -0.0454 -0.0873 0.1044 0.0460 0.0055 -0.1496 52 FE2 3d2+ -0.0489 -0.0266 0.0058 -0.0096 0.0001 -0.0084 0.0058 0.0013 -0.0033 -0.0020 53 FE2 3d2+ 0.0138 -0.0298 0.0051 -0.0045 -0.0001 0.0098 0.0107 0.0109 -0.0005 -0.0147 54 FE2 3d2+ -0.3323 0.3420 -0.0699 0.0914 0.0350 -0.2035 -0.1471 -0.1793 0.0854 0.2166 55 FE2 4f0 0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 -0.0015 -0.0002 -0.0013 -0.0003 56 FE2 4f1+ 0.0012 0.0004 0.0002 -0.0021 0.0011 0.0008 -0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ -0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 -0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 -0.0001 -0.0003 -0.0008 0.0008 59 H1 1s 0.0267 -0.0510 -0.0158 0.0018 0.0105 0.0145 -0.0384 -0.0196 -0.0721 0.0020 60 H1 1s -0.2771 0.3127 0.0448 -0.1465 0.1138 -0.1123 -0.1406 0.0543 -0.2758 -0.1907 61 H23 1s -0.0032 0.0395 -0.0283 0.0031 0.0533 -0.0475 -0.0346 -0.0093 -0.1362 -0.0476 62 H23 1s 0.1871 -0.2879 0.0582 0.1207 -0.1674 0.0483 -0.4223 -0.1499 -0.5180 -0.2392 63 O1 1s 0.0430 -0.0437 -0.0006 0.0276 -0.0120 -0.0095 -0.0563 -0.0277 -0.0219 0.0069 64 O1 1s -0.0532 0.0388 0.0219 -0.0561 0.0352 0.0529 0.1512 0.1011 0.0703 -0.0127 65 O1 2px -0.0668 0.1242 0.0295 -0.0064 -0.0429 -0.0519 -0.0065 0.0078 0.0581 -0.0763 66 O1 2px -0.0191 0.1290 0.0339 0.0161 -0.0285 -0.0831 0.0572 0.0166 0.1722 -0.1042 67 O1 2px 1.3944 -1.7483 -0.1914 0.6827 0.0112 0.3707 -0.4157 -0.4676 -0.5387 1.0255 68 O1 2pz 0.0186 0.0146 0.0550 0.0582 -0.0875 0.0305 0.0110 0.0206 -0.0700 -0.0368 69 O1 2pz 0.0179 0.0140 0.0823 0.0650 -0.2079 0.0358 0.0118 0.0309 -0.1245 -0.0131 70 O1 2pz -0.2658 -0.2995 -0.4124 -0.3608 0.5796 -0.7092 -0.5101 -0.9136 0.7873 0.1238 71 O1 3d0 0.0021 0.0012 0.0005 0.0021 -0.0017 -0.0028 -0.0003 -0.0026 0.0029 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0010 -0.0003 0.0018 -0.0025 -0.0060 -0.0065 0.0007 -0.0050 73 O1 3d2+ -0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 -0.0021 -0.0006 -0.0099 -0.0047 74 O23 1s -0.0109 0.0368 0.0071 -0.0253 0.0422 -0.0135 -0.0598 0.0089 -0.0609 -0.0959 75 O23 1s -0.0576 -0.0131 0.0337 0.0691 -0.1300 0.0273 0.1458 -0.0221 0.1593 0.4105 76 O23 2px 0.0848 0.0262 -0.0235 -0.0878 0.1224 -0.0557 0.1012 0.0671 -0.0596 -0.0738 77 O23 2px 0.1133 0.0287 -0.0210 -0.1314 0.1601 -0.0960 0.1186 0.1105 -0.1641 -0.1667 78 O23 2px 0.0961 -0.1578 -0.0747 1.4007 -1.8469 0.3845 -1.0426 -1.3817 0.6679 1.5709 79 O23 2py -0.0983 0.1023 -0.0466 0.0607 0.0848 -0.0704 0.0363 0.0112 -0.0880 0.1313 80 O23 2py -0.0823 0.1198 -0.0427 0.1026 -0.0079 -0.1172 -0.0391 -0.0248 -0.2650 0.2021 81 O23 2py 0.9837 -1.5957 0.2741 -0.2865 -1.0528 0.7861 0.2084 -0.1060 1.1042 -0.8874 82 O23 2pz -0.0110 -0.0039 0.1099 -0.1017 -0.1470 -0.0291 -0.0133 0.0109 -0.0862 -0.0501 83 O23 2pz -0.0065 0.0093 0.1631 -0.1566 -0.3084 -0.0103 0.0072 0.0483 -0.1608 -0.0486 84 O23 2pz 0.2003 0.3635 -0.8693 1.4539 0.8337 0.1377 -0.6945 -0.7210 0.6939 -0.6712 85 O23 3d2- 0.0027 -0.0041 -0.0027 0.0028 -0.0003 -0.0022 -0.0053 -0.0046 -0.0152 -0.0030 86 O23 3d1- -0.0017 -0.0034 0.0028 -0.0003 -0.0043 -0.0021 0.0119 0.0057 -0.0004 0.0134 87 O23 3d0 -0.0021 -0.0008 0.0019 -0.0019 0.0007 0.0049 0.0012 -0.0002 0.0038 -0.0014 88 O23 3d1+ 0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 0.0028 0.0049 0.0012 0.0091 89 O23 3d2+ 0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 0.0042 0.0029 0.0096 0.0009 90 N12 1s -0.0072 -0.0015 0.0040 0.0013 -0.0135 -0.0038 0.0006 0.0466 -0.0570 0.0131 91 N12 2px 0.0519 -0.0226 -0.0136 -0.0333 -0.0244 -0.2300 -0.0242 -0.1136 0.1052 0.0714 92 N12 2px 0.2666 -0.2520 -0.0912 -0.0886 0.0106 -0.6229 0.0576 -0.3227 0.3533 0.2134 93 N12 2py -0.0143 0.0032 -0.0231 0.0457 0.0463 0.1671 -0.0976 -0.0177 0.0921 0.0252 94 N12 2py -0.1220 0.1446 -0.1762 0.2546 0.0688 0.4849 -0.2368 -0.1194 0.2626 0.2614 95 N12 2pz 0.0315 -0.0247 0.0333 -0.0193 -0.0052 -0.0231 0.1983 -0.2259 -0.0512 -0.0786 96 N12 2pz 0.0726 -0.0720 0.1187 -0.0801 -0.0678 -0.0436 0.5169 -0.5996 -0.1303 -0.3738 97 N3 1s -0.0003 0.0014 0.0018 -0.0025 -0.0101 -0.0096 -0.0032 0.0158 -0.0256 0.0166 98 N3 2px -0.0116 0.0158 0.0134 0.0086 -0.0097 0.0874 0.0331 -0.0991 -0.0177 0.0793 99 N3 2px 0.0045 0.0170 0.0848 0.0627 -0.0950 0.2338 -0.0065 -0.3150 -0.0506 0.2712 100 N3 2pz -0.0099 0.0330 0.0017 0.0017 0.0331 0.0741 0.0489 -0.0897 0.0172 -0.0328 101 N3 2pz -0.0605 0.1153 0.0295 -0.0024 0.0122 0.2014 0.0882 -0.2236 0.0408 -0.1017 102 N45 1s -0.0034 -0.0121 -0.0018 0.0055 0.0772 -0.0020 0.0003 -0.0028 -0.0134 0.0195 103 N45 2px 0.2078 0.1497 0.0337 0.2193 -0.0821 -0.0340 0.0229 0.0262 0.0024 -0.1195 104 N45 2px 0.7395 0.3062 0.0888 0.6197 -0.2123 -0.0735 0.1518 0.0609 0.0008 -0.4412 105 N45 2py -0.1200 -0.1221 0.0952 0.0328 -0.0977 -0.0097 -0.0227 0.0059 -0.0048 -0.1283 106 N45 2py -0.4645 -0.2698 0.1913 0.0391 -0.1484 -0.0671 -0.0591 -0.1233 -0.0148 -0.3414 107 N45 2pz -0.0779 -0.0734 0.2591 0.1369 0.2076 -0.0597 0.0469 0.0452 0.0535 0.0122 108 N45 2pz -0.1590 -0.2875 0.6542 0.4450 1.4299 -0.1583 0.5793 0.5705 0.3388 -0.0800 109 N6 1s 0.0021 0.0058 -0.0002 0.0136 0.0259 -0.0113 -0.0073 -0.0145 -0.0099 0.0374 110 N6 2px -0.0155 -0.0358 -0.0437 0.1765 0.0285 -0.0428 0.0502 0.0011 0.0037 0.0506 111 N6 2px -0.0314 -0.0773 -0.0997 0.5913 -0.0332 -0.2349 0.0616 -0.0490 0.0300 0.3694 112 N6 2pz 0.1028 0.0666 0.1188 -0.0923 0.0807 0.0347 -0.0519 -0.0231 0.0200 0.1021 113 N6 2pz 0.3057 0.1574 0.3071 -0.3188 0.4850 0.0734 -0.0280 0.0280 0.1149 0.4865 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0506 0.0751 0.0908 0.1098 0.1241 0.1566 0.1627 0.1974 0.2026 0.2182 1 FE1 1s -0.0301 -0.0048 0.0573 -0.0075 -0.0810 -0.0421 0.0237 -0.0003 -0.0110 -0.0068 2 FE1 1s -0.0579 -0.0095 0.1102 -0.0049 -0.1626 -0.0560 0.0376 0.0096 -0.0111 -0.0113 3 FE1 1s -0.1018 -0.0181 0.2040 -0.0705 -0.2554 -0.2652 0.1229 -0.0436 -0.0815 -0.0320 4 FE1 1s 0.7727 0.6157 -1.6688 1.4590 0.0271 3.2276 -1.3053 0.0031 0.2519 0.1347 5 FE1 1s -1.8167 4.3138 -5.5379 5.1489 -5.4926 -6.5465 3.0328 5.3223 -0.8715 -2.1109 6 FE1 1s -0.2312 0.5025 -0.5608 0.5642 -0.3160 -0.4693 0.2724 0.3494 0.1095 -0.0927 7 FE1 2px 0.0021 0.0044 0.0028 0.0024 -0.0004 -0.0063 -0.0138 -0.0059 0.0055 -0.0003 8 FE1 2px 0.0150 0.0318 0.0203 0.0177 -0.0027 -0.0462 -0.1002 -0.0427 0.0398 -0.0024 9 FE1 2px 0.0167 0.0300 0.0306 0.0246 0.0037 -0.0334 -0.0763 -0.0376 0.0445 -0.0177 10 FE1 2px -0.2472 -0.7717 -0.6592 -0.3475 -0.1634 0.3863 1.0230 0.4916 -0.7589 0.2673 11 FE1 2px -0.6224 0.4692 -0.7595 -0.6094 -0.3146 -0.3370 -0.8967 0.0874 0.0934 -0.5807 12 FE1 2pz -0.0010 -0.0004 0.0027 -0.0024 0.0011 -0.0125 0.0067 0.0008 0.0015 -0.0003 13 FE1 2pz -0.0069 -0.0027 0.0196 -0.0173 0.0080 -0.0909 0.0488 0.0060 0.0108 -0.0025 14 FE1 2pz -0.0230 0.0152 -0.0017 0.0102 -0.0197 -0.0941 0.0486 0.0363 0.0341 -0.0062 15 FE1 2pz 0.3157 -0.6289 0.1728 -0.8485 1.6935 1.0709 -0.7454 -0.6139 -0.6983 0.2143 16 FE1 2pz 0.8330 -1.4531 1.6571 -1.5788 1.1916 1.5296 -0.7813 -1.4621 -0.1001 0.4321 17 FE1 3d0 -0.0066 0.0188 -0.0203 0.0293 -0.0596 0.0389 -0.0123 -0.0668 -0.0668 -0.0074 18 FE1 3d0 0.0058 0.0516 -0.0704 0.0575 -0.0502 0.0285 -0.0061 -0.0983 -0.0837 -0.0048 19 FE1 3d0 -0.3747 -0.1641 0.8675 -0.0668 -0.4129 -0.3352 0.3503 2.2840 2.6209 0.0763 20 FE1 3d1+ 0.0206 0.0027 0.0008 -0.0070 -0.0017 -0.0289 -0.0480 -0.0087 0.0012 -0.0343 21 FE1 3d1+ 0.0216 0.0141 -0.0026 -0.0292 -0.0057 0.0030 0.0272 0.0175 -0.0420 -0.0247 22 FE1 3d1+ -0.2615 -0.1263 0.0093 0.1133 0.0903 0.1495 0.0814 -0.0512 0.1181 -0.3202 23 FE1 3d2+ 0.0083 0.0187 0.0017 -0.0001 0.0003 0.0085 0.0295 0.0257 -0.0404 0.0030 24 FE1 3d2+ 0.0269 0.0138 0.0036 0.0143 -0.0021 -0.0224 -0.0078 0.0186 -0.0302 0.0527 25 FE1 3d2+ -0.5400 -0.1991 -0.0833 -0.0843 0.0582 0.0784 -0.3156 -0.1671 0.5959 -0.2152 26 FE1 4f0 -0.0011 0.0009 0.0002 0.0011 -0.0019 0.0007 0.0006 0.0015 0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0002 0.0006 0.0012 0.0003 -0.0003 -0.0003 -0.0004 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 -0.0003 -0.0004 -0.0002 0.0002 0.0009 0.0011 -0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 0.0006 0.0005 -0.0017 0.0017 -0.0010 -0.0007 -0.0008 0.0000 30 FE2 1s -0.0127 0.0181 -0.0181 0.0286 -0.0100 0.0152 -0.0028 -0.0188 0.0039 0.0047 31 FE2 1s -0.0287 0.0370 -0.0389 0.0656 -0.0320 0.0465 -0.0148 -0.0443 -0.0015 0.0109 32 FE2 1s -0.0319 0.0621 -0.0552 0.0675 0.0193 -0.0206 0.0336 -0.0418 0.0587 0.0122 33 FE2 1s 0.2080 -0.2566 0.2717 0.0453 -1.2953 1.7886 -1.0714 -0.6300 -1.6725 -0.1279 34 FE2 1s 0.9467 -4.4756 6.5228 -5.7005 5.2036 4.6053 -2.1607 -4.7863 1.4191 2.0527 35 FE2 1s 0.4118 -0.4922 0.3881 -0.6052 0.6586 0.3395 -0.1891 -0.5571 -0.1290 0.1202 36 FE2 2px 0.0011 -0.0110 0.0015 0.0163 0.0015 -0.0013 0.0002 -0.0039 0.0022 -0.0032 37 FE2 2px 0.0080 -0.0812 0.0113 0.1206 0.0113 -0.0098 0.0017 -0.0287 0.0163 -0.0234 38 FE2 2px -0.0117 -0.0544 0.0087 0.0660 0.0140 -0.0056 -0.0079 -0.0135 0.0070 -0.0426 39 FE2 2px 0.2963 1.2923 0.1113 -1.2957 -0.1654 0.1482 0.0572 0.2102 -0.0835 0.7793 40 FE2 2px 0.9791 0.0814 0.3750 0.4702 -0.0030 0.4048 0.8920 -0.0120 0.0044 0.0057 41 FE2 2pz -0.0007 -0.0001 0.0010 0.0037 -0.0122 0.0095 -0.0051 0.0054 -0.0030 -0.0023 42 FE2 2pz -0.0053 -0.0004 0.0077 0.0277 -0.0900 0.0703 -0.0382 0.0403 -0.0224 -0.0169 43 FE2 2pz -0.0096 0.0368 -0.0373 0.0582 -0.0709 0.0247 -0.0060 0.0197 0.0040 -0.0083 44 FE2 2pz 0.2447 -0.6008 0.4870 -0.9329 1.3433 0.3341 -0.3081 -1.4302 -0.9265 0.2734 45 FE2 2pz 0.6120 -1.4440 1.7401 -1.8128 1.7823 1.3062 -0.6612 -1.3978 0.1617 0.5237 46 FE2 3d0 -0.0081 0.0211 -0.0073 0.0213 -0.0425 0.0068 0.0079 -0.0473 -0.0091 0.0016 47 FE2 3d0 0.0179 0.0252 -0.0208 0.0224 -0.0143 0.0472 -0.0085 -0.0503 -0.0144 0.0031 48 FE2 3d0 0.0713 -1.0932 0.5012 -1.1001 1.3038 -0.2581 -0.4982 0.8766 -0.9552 -0.1231 49 FE2 3d1+ -0.0138 0.0120 -0.0182 -0.0410 -0.0140 0.0061 -0.0041 -0.0267 0.0430 0.0273 50 FE2 3d1+ 0.0004 -0.0388 0.0180 0.0447 0.0061 0.0062 -0.0017 -0.0311 0.0429 0.0022 51 FE2 3d1+ 0.3537 0.2742 -0.0854 0.1388 -0.0409 -0.3313 -0.1774 0.8295 -1.1949 0.4701 52 FE2 3d2+ 0.0018 0.0245 -0.0108 -0.0087 -0.0011 -0.0248 -0.0292 0.0405 -0.0763 -0.0225 53 FE2 3d2+ 0.0201 0.0065 0.0096 0.0311 0.0115 -0.0294 -0.0340 0.0349 -0.0463 0.0338 54 FE2 3d2+ -0.1145 -0.3891 0.1689 -0.1309 -0.0784 0.7185 0.9376 -1.0185 1.7288 0.4417 55 FE2 4f0 0.0005 0.0005 -0.0008 0.0011 0.0004 -0.0005 0.0007 0.0004 0.0014 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 0.0009 0.0001 0.0001 -0.0003 -0.0005 -0.0037 57 FE2 4f2+ -0.0001 -0.0009 0.0011 0.0013 0.0007 0.0004 -0.0002 -0.0008 0.0009 -0.0028 58 FE2 4f3+ 0.0001 0.0010 -0.0006 0.0019 -0.0021 0.0019 -0.0011 0.0000 -0.0012 -0.0004 59 H1 1s -0.0075 0.0034 0.0055 -0.0233 0.0911 -0.0237 0.0290 0.0329 0.0068 -0.1539 60 H1 1s 0.0571 0.0226 -0.0451 -0.2504 0.8524 -0.2513 0.4967 0.1208 0.1604 -2.1311 61 H23 1s 0.0600 -0.0241 -0.0353 -0.0388 0.1162 -0.0796 0.0139 0.0433 0.0744 0.1684 62 H23 1s 0.4102 -0.0866 -0.3724 -0.2599 1.0027 -1.0860 0.1668 0.1758 0.4875 2.1820 63 O1 1s 0.0087 0.0039 -0.0234 -0.0422 0.0801 -0.0201 0.0536 0.0008 -0.0212 -0.0210 64 O1 1s 0.0124 -0.0909 0.1670 0.4781 -0.4430 0.1942 -0.5691 -0.0976 0.0392 0.1696 65 O1 2px 0.0491 0.0141 -0.0497 -0.0426 0.0054 -0.0199 -0.0061 0.0074 -0.0356 0.2189 66 O1 2px 0.0885 -0.0101 -0.0621 -0.1343 -0.0687 -0.0571 -0.0113 0.1376 -0.1023 0.7118 67 O1 2px -0.2355 -0.2934 0.4620 0.4986 -0.7171 0.5188 -0.8484 0.3085 -0.4183 1.7192 68 O1 2pz -0.0597 -0.0013 -0.0461 -0.0787 -0.0729 -0.0839 -0.0310 0.0150 0.0368 0.0031 69 O1 2pz -0.1045 0.0140 -0.1929 -0.1438 -0.1528 -0.1937 -0.0758 0.0547 0.0992 0.0253 70 O1 2pz 0.9857 0.8308 2.9686 -0.4484 0.6301 1.4727 0.6270 -1.0521 1.5362 0.8978 71 O1 3d0 -0.0001 -0.0006 -0.0014 -0.0018 -0.0087 0.0140 0.0004 -0.0046 0.0051 0.0065 72 O1 3d1+ 0.0013 0.0066 0.0138 -0.0048 -0.0027 -0.0036 -0.0010 -0.0022 -0.0002 -0.0001 73 O1 3d2+ 0.0015 -0.0007 0.0002 -0.0022 0.0081 0.0029 -0.0016 0.0042 0.0059 -0.0159 74 O23 1s 0.0561 0.0039 -0.0644 -0.0031 0.1268 -0.0902 0.0043 -0.0734 0.0271 0.0323 75 O23 1s -0.2289 0.0517 0.1562 -0.1048 -0.8462 0.9784 -0.0289 0.3523 -0.2441 -0.2451 76 O23 2px 0.0606 0.0093 -0.0385 -0.0111 -0.1152 0.0340 -0.0188 -0.0843 0.1698 0.0506 77 O23 2px 0.1679 0.0494 -0.1727 -0.0760 -0.2072 0.1158 0.0291 -0.2502 0.3783 0.1701 78 O23 2px -1.3439 -0.9664 0.6183 0.7598 1.4537 -0.8238 0.2539 -1.0971 1.2517 1.3598 79 O23 2py -0.0142 0.0212 0.0231 0.0104 -0.0780 -0.0159 -0.0029 0.1313 -0.1128 0.2085 80 O23 2py 0.0650 0.1255 -0.1024 0.0547 -0.1010 -0.0869 -0.0077 0.2144 -0.3992 0.6978 81 O23 2py 0.7492 0.5901 -0.6734 -0.5611 1.0251 -1.8319 0.4557 -0.0084 -0.7575 1.3251 82 O23 2pz 0.0567 0.0026 0.1138 0.0761 -0.0523 -0.0748 0.1345 0.0720 0.0218 -0.0304 83 O23 2pz 0.1536 0.0876 0.1385 0.2267 -0.0499 -0.1435 0.2942 0.1949 0.0895 -0.0831 84 O23 2pz -1.6944 -2.3709 1.2493 -1.8383 0.0848 1.0871 -1.3974 -0.8990 1.0410 0.3702 85 O23 3d2- 0.0070 -0.0024 -0.0029 -0.0114 0.0103 0.0033 0.0015 0.0210 -0.0040 0.0157 86 O23 3d1- 0.0067 0.0133 -0.0072 0.0027 0.0105 0.0038 -0.0116 0.0038 0.0013 -0.0022 87 O23 3d0 -0.0003 0.0018 0.0007 0.0104 -0.0130 0.0146 -0.0145 0.0000 -0.0154 -0.0085 88 O23 3d1+ 0.0066 0.0000 -0.0027 0.0080 0.0062 0.0090 0.0091 0.0002 0.0067 0.0018 89 O23 3d2+ 0.0005 0.0085 -0.0042 -0.0090 -0.0098 0.0016 0.0096 0.0047 -0.0184 -0.0082 90 N12 1s 0.0009 -0.0109 0.0522 -0.0236 -0.0309 -0.0459 -0.0338 -0.0326 0.0112 0.0016 91 N12 2px 0.1407 -0.1967 -0.1183 0.0460 0.0002 -0.0360 -0.0855 0.0289 -0.0028 -0.0440 92 N12 2px 0.5625 -0.8781 -0.4673 0.1189 0.0652 0.0069 -0.3343 0.5077 -0.0560 -0.1442 93 N12 2py 0.0991 0.0666 -0.0600 -0.0061 0.0556 0.0891 -0.0114 0.0555 0.0836 0.0334 94 N12 2py 0.2062 0.0680 -0.1332 -0.1631 0.4169 0.9688 0.1701 0.8044 0.7354 0.0444 95 N12 2pz -0.1253 0.0515 0.0033 0.0486 0.1225 0.0564 0.0097 -0.1441 -0.0718 0.0853 96 N12 2pz -0.3494 0.1669 -0.1575 0.1091 0.7629 0.8166 0.1860 -1.2558 -1.2607 0.3821 97 N3 1s -0.0035 -0.0193 0.0265 -0.0077 -0.0092 0.0108 0.0573 0.0024 -0.0171 0.0031 98 N3 2px 0.1556 -0.0868 0.0272 -0.0480 -0.0669 -0.0592 0.0015 -0.0443 -0.0346 -0.0110 99 N3 2px 0.4720 -0.3841 -0.0456 -0.2202 -0.4242 -0.3177 0.4552 -0.3789 -0.6191 -0.1628 100 N3 2pz 0.0740 0.0050 -0.0747 -0.0369 0.0083 0.0137 -0.0490 -0.0841 -0.0485 -0.0610 101 N3 2pz 0.2562 0.0275 -0.2898 -0.1077 0.1485 0.0698 -0.6576 -0.6879 -0.2813 -0.1492 102 N45 1s 0.0112 0.0035 -0.0278 0.0631 0.0016 -0.0213 0.0371 -0.0134 -0.0008 0.0172 103 N45 2px 0.1003 0.0463 0.1348 0.0258 0.0439 -0.0023 -0.0575 0.0769 -0.0817 -0.0454 104 N45 2px 0.4482 0.3864 0.5936 0.2085 0.1915 -0.2134 -0.5793 0.9074 -1.0056 -0.3559 105 N45 2py 0.0053 -0.0872 0.0146 -0.1429 -0.0185 0.0549 -0.0140 0.0396 0.0083 0.0223 106 N45 2py -0.1993 -0.3731 0.0032 -0.9318 -0.2706 0.4995 -0.0122 0.1751 0.6045 0.0138 107 N45 2pz 0.0414 -0.0177 0.0576 -0.0096 0.0230 0.0576 -0.0015 0.0162 0.0452 -0.0423 108 N45 2pz 0.2247 -0.7786 0.6860 -0.3398 0.6850 0.2913 -0.0165 0.0659 0.1412 -0.0833 109 N6 1s -0.0190 0.0362 -0.0257 -0.0263 -0.0008 -0.0175 -0.0127 -0.0051 -0.0027 -0.0164 110 N6 2px 0.0228 0.0699 -0.0343 0.0093 -0.0142 -0.0113 0.0260 -0.0296 0.0351 0.0259 111 N6 2px 0.0719 0.5135 -0.1768 -0.2771 -0.0345 -0.0108 0.1923 -0.4706 0.3028 0.0007 112 N6 2pz -0.0933 -0.0429 0.0153 -0.0285 0.0293 -0.0066 -0.0539 0.0465 -0.0195 0.0672 113 N6 2pz -0.3869 -0.1783 0.1358 -0.6131 0.3519 -0.1427 -0.4688 0.4233 -0.4928 0.1495 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2644 0.2796 0.3017 0.3492 0.3755 0.3822 0.6493 0.7118 0.7846 0.7961 1 FE1 1s 0.0028 0.0021 0.0176 -0.0112 0.0606 0.0779 0.0342 -0.0033 0.0020 0.0093 2 FE1 1s 0.0018 -0.0017 0.0381 -0.0194 0.1093 0.1395 0.1018 -0.0083 0.0107 0.0093 3 FE1 1s 0.0263 0.0319 0.0496 -0.0538 0.2724 0.3538 -0.0062 -0.0062 -0.0264 0.0794 4 FE1 1s -0.3476 -0.3848 0.1514 0.3459 -1.4919 -2.8262 0.3865 0.0330 0.9400 -0.0228 5 FE1 1s 1.7510 3.3981 0.6486 1.8844 -9.7965 8.6064 2.1199 -0.3077 -4.4113 -0.9312 6 FE1 1s 0.0400 0.1904 -0.3275 0.1766 -0.6617 0.4484 -0.0523 -0.0377 -0.0352 0.0427 7 FE1 2px -0.0011 -0.0004 0.0002 -0.0178 -0.0044 0.0021 0.0022 0.0035 0.0092 -0.0113 8 FE1 2px -0.0078 -0.0032 0.0012 -0.1300 -0.0323 0.0153 0.0166 0.0265 0.0685 -0.0844 9 FE1 2px -0.0350 -0.0002 0.0031 -0.1416 -0.0323 0.0083 -0.0080 -0.0150 -0.0408 0.0563 10 FE1 2px 1.1305 -0.6375 -0.1032 2.2346 0.5276 -0.1224 0.0731 0.3691 0.1640 -0.2422 11 FE1 2px -0.1544 0.4152 -0.0492 1.0450 0.4650 -0.3752 -0.1178 -0.3244 -0.2735 0.3436 12 FE1 2pz 0.0012 0.0014 -0.0040 0.0023 -0.0161 -0.0052 0.0125 -0.0008 0.0111 0.0015 13 FE1 2pz 0.0090 0.0100 -0.0291 0.0165 -0.1178 -0.0378 0.0928 -0.0061 0.0827 0.0115 14 FE1 2pz 0.0082 0.0092 -0.0425 0.0274 -0.1385 -0.1016 -0.0669 0.0076 -0.0711 -0.0548 15 FE1 2pz -0.0105 -0.0491 1.4453 -0.5342 2.5770 2.1842 0.5175 -0.0910 -0.3377 0.3061 16 FE1 2pz -0.2871 -0.7179 0.1968 -0.5221 2.2976 -1.9015 -0.5541 0.1153 0.7564 0.2231 17 FE1 3d0 0.0040 0.0244 -0.0562 0.0238 -0.0779 0.0311 -0.1437 0.0150 -0.2274 -0.2120 18 FE1 3d0 -0.0031 0.0215 -0.0898 0.0028 0.0020 0.0291 0.1951 -0.0196 0.3172 0.3079 19 FE1 3d0 -0.2683 -0.9580 -0.5091 -0.2509 0.7458 -3.0787 -1.2990 0.2329 0.8283 -0.5656 20 FE1 3d1+ -0.0855 -0.0035 0.0046 0.0094 -0.0048 0.0024 -0.0111 -0.0210 -0.0843 0.1549 21 FE1 3d1+ -0.0873 -0.0241 0.0007 0.0500 0.0203 -0.0063 0.0553 0.0784 0.2877 -0.4324 22 FE1 3d1+ 1.4729 1.2823 -0.0614 -2.3098 -0.1152 -0.2402 -0.1300 -0.4895 -0.4827 0.6416 23 FE1 3d2+ -0.0562 -0.0824 -0.0037 -0.0047 -0.0092 -0.0039 0.0011 0.0508 0.0193 -0.0033 24 FE1 3d2+ -0.0856 -0.1019 0.0043 -0.0049 -0.0283 0.0281 -0.0255 -0.1024 -0.1282 0.1048 25 FE1 3d2+ 1.9140 2.3345 -0.0071 0.6705 0.5905 -0.3413 0.0399 -0.2993 0.1483 -0.0107 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0005 -0.0036 0.0004 -0.0030 -0.0031 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 -0.0007 0.0021 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 0.0003 0.0006 0.0005 -0.0003 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0029 0.0019 0.0004 -0.0001 0.0008 0.0009 30 FE2 1s -0.0062 0.0012 -0.0929 -0.0012 0.0118 -0.0224 0.0100 0.0016 0.0026 -0.0042 31 FE2 1s -0.0122 0.0051 -0.1954 -0.0044 0.0335 -0.0563 0.0695 0.0031 -0.0369 -0.0278 32 FE2 1s -0.0250 -0.0080 -0.3228 0.0038 0.0060 -0.0451 -0.1785 0.0082 0.1971 0.0622 33 FE2 1s 0.1350 0.3196 2.4947 0.1691 -0.7062 0.8536 1.8548 -0.1819 -1.0802 0.1342 34 FE2 1s -1.5442 -3.3537 -0.5240 -1.9904 9.7401 -8.6120 -2.5382 0.3574 4.4928 0.8632 35 FE2 1s -0.0669 -0.1942 0.0871 -0.1805 0.8605 -0.3273 -0.1602 0.0414 0.0391 -0.0235 36 FE2 2px 0.0114 -0.0098 -0.0008 0.0121 0.0028 0.0001 -0.0002 -0.0185 0.0025 -0.0026 37 FE2 2px 0.0850 -0.0731 -0.0058 0.0901 0.0207 0.0007 -0.0015 -0.1404 0.0192 -0.0197 38 FE2 2px 0.0513 -0.0313 -0.0017 0.0601 0.0109 -0.0002 0.0026 0.0950 -0.0111 0.0134 39 FE2 2px -0.7619 0.2360 0.0401 -1.8895 -0.5065 0.1335 -0.0634 -0.4375 -0.1538 0.1703 40 FE2 2px -0.9092 0.7102 0.0576 -0.6499 -0.0584 -0.0804 0.0411 0.6345 0.0625 -0.1554 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0105 0.0129 -0.0232 0.0008 0.0071 -0.0014 42 FE2 2pz -0.0001 0.0212 -0.0885 0.0196 -0.0784 0.0965 -0.1757 0.0063 0.0538 -0.0103 43 FE2 2pz -0.0073 0.0089 -0.1413 0.0094 -0.0312 -0.0140 0.0914 -0.0042 0.0014 0.0242 44 FE2 2pz 0.1010 -0.0943 3.0443 -0.3388 1.4867 0.4305 0.4316 -0.0678 -0.1902 0.2724 45 FE2 2pz -0.3845 -0.8380 -0.0553 -0.5307 2.6922 -1.9322 -0.1469 0.0707 0.3526 -0.0366 46 FE2 3d0 -0.0094 -0.0191 0.0717 -0.0180 0.1431 -0.0174 -0.1256 0.0242 -0.2812 -0.2316 47 FE2 3d0 -0.0114 -0.0040 -0.0773 0.0047 -0.0418 0.0461 0.2507 -0.0499 0.6342 0.5255 48 FE2 3d0 0.5825 0.8370 1.8525 0.1335 -1.6719 2.5237 0.4967 -0.0938 -2.1690 -0.7736 49 FE2 3d1+ -0.0001 -0.0506 0.0032 -0.0141 -0.0269 0.0283 -0.0044 -0.1971 0.0293 -0.1614 50 FE2 3d1+ 0.0281 -0.0247 0.0010 0.0412 -0.0040 0.0133 0.0199 0.6557 -0.1027 0.3939 51 FE2 3d1+ 0.0374 1.6721 -0.0936 -1.7436 0.2965 -0.6545 -0.0968 -1.0630 0.0322 -0.2759 52 FE2 3d2+ 0.0407 -0.0139 -0.0124 -0.0139 0.0432 -0.0548 -0.0118 -0.0489 -0.0158 0.2159 53 FE2 3d2+ 0.0405 0.0089 0.0028 0.0088 -0.0395 0.0533 0.0266 0.2488 0.0117 -0.4644 54 FE2 3d2+ -1.6890 0.0577 0.2353 0.0571 -0.5690 0.6301 0.0313 -0.0911 0.1089 0.3263 55 FE2 4f0 -0.0004 -0.0001 -0.0004 0.0001 -0.0020 -0.0048 0.0006 -0.0002 0.0048 0.0022 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0008 -0.0006 0.0000 0.0020 -0.0004 0.0010 57 FE2 4f2+ 0.0026 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 0.0002 -0.0007 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 0.0006 0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0599 0.0166 -0.0407 -0.0158 0.0176 -0.0168 0.0755 0.0759 0.0088 0.1649 60 H1 1s -0.9418 0.6558 -1.0261 -0.0116 0.8579 0.5761 -0.3382 -0.0742 -0.0396 -0.2790 61 H23 1s 0.0623 -0.0253 -0.0803 -0.0036 -0.0096 0.0508 0.1681 -0.0986 0.2126 -0.0101 62 H23 1s 0.7957 -0.6493 -2.1912 -0.3731 1.3160 1.6169 -0.6986 0.1477 -0.2567 0.0084 63 O1 1s -0.0468 0.0489 0.0070 0.0416 -0.0039 -0.0394 -0.0195 0.0142 -0.0129 0.0022 64 O1 1s 0.5818 -0.8071 0.0996 -0.5054 -0.1658 0.1247 -0.0210 0.1594 -0.0404 0.2101 65 O1 2px 0.0632 -0.0593 0.1492 0.0112 -0.1248 -0.1467 0.0731 0.0504 -0.0050 0.0770 66 O1 2px 0.1657 -0.1126 0.4601 0.1480 -0.3708 -0.3650 0.0037 0.0689 -0.1126 0.0029 67 O1 2px 1.4477 -1.7777 1.0171 -0.5141 -1.1384 -0.3368 0.2670 0.0568 -0.1183 -0.0693 68 O1 2pz -0.0912 0.0169 0.1133 -0.1560 0.0408 0.0641 0.0215 0.0501 0.0116 -0.0411 69 O1 2pz -0.2545 0.0561 0.2557 -0.5086 0.1190 0.0978 0.0537 0.0329 -0.0532 0.0170 70 O1 2pz -2.0322 -1.7311 -0.7507 -0.7282 1.2928 -2.1212 -0.8457 0.6005 1.7976 0.1222 71 O1 3d0 0.0034 0.0083 0.0033 0.0034 0.0031 0.0076 -0.0224 -0.0005 -0.0281 -0.0381 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0121 0.0055 0.0103 0.0235 -0.0002 -0.0048 73 O1 3d2+ 0.0011 -0.0042 0.0028 -0.0072 -0.0065 -0.0072 0.0217 0.0183 0.0093 0.0472 74 O23 1s 0.0497 -0.0516 -0.0002 -0.0289 -0.0392 -0.0622 -0.0390 -0.0066 -0.0044 -0.0254 75 O23 1s -0.6030 0.7940 0.3297 0.4843 0.2236 -0.0838 0.0057 -0.1602 0.2863 -0.0070 76 O23 2px 0.1209 0.0042 -0.1574 -0.0530 0.0994 0.1773 -0.0603 -0.0812 0.0697 -0.2183 77 O23 2px 0.2580 0.1250 -0.4678 -0.0834 0.3398 0.4408 -0.0198 0.1422 -0.0999 0.3380 78 O23 2px 1.4429 -0.4539 -1.0065 -0.4564 0.1705 1.3946 -0.2078 -0.2619 0.3309 0.1349 79 O23 2py -0.0300 -0.0526 -0.2740 -0.0209 0.2124 0.2423 -0.1557 0.1205 -0.1248 0.1555 80 O23 2py -0.0833 -0.1585 -0.8335 0.0127 0.6464 0.6796 -0.0164 -0.0147 0.1239 0.0146 81 O23 2py 0.6802 -1.7525 -2.0942 -0.6881 1.1714 1.1646 -0.4707 0.2339 -0.0038 0.1506 82 O23 2pz 0.0998 -0.0462 0.2186 0.1182 0.1741 0.1209 0.0387 -0.0507 -0.0324 0.0349 83 O23 2pz 0.2829 -0.1396 0.4948 0.3814 0.4903 0.2017 0.1047 -0.0341 -0.1208 0.0347 84 O23 2pz 0.5733 -1.0711 -2.0264 -0.3579 4.7840 -6.1733 -1.8684 -0.2643 3.2188 0.6415 85 O23 3d2- -0.0089 0.0065 0.0051 0.0126 -0.0039 -0.0147 0.0386 -0.0111 0.0496 0.0389 86 O23 3d1- 0.0058 0.0145 -0.0166 -0.0080 -0.0259 -0.0087 -0.0113 0.0377 0.0211 -0.0135 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0034 0.0134 0.0008 -0.0470 0.0082 -0.0575 -0.0315 88 O23 3d1+ -0.0100 -0.0109 -0.0076 0.0137 -0.0223 0.0063 -0.0094 -0.0134 -0.0040 -0.0134 89 O23 3d2+ -0.0148 0.0086 -0.0045 0.0093 0.0156 -0.0062 -0.0255 0.0302 -0.0447 0.0455 90 N12 1s -0.0137 0.0170 -0.0052 0.0495 -0.0002 -0.0189 0.0557 0.0162 0.0756 -0.0576 91 N12 2px -0.0738 -0.0752 -0.0159 0.0500 -0.0059 -0.0901 -0.2226 0.0070 -0.1383 0.0227 92 N12 2px -0.9928 -1.3631 0.1242 -0.1562 0.2474 -0.0877 0.1783 0.2782 0.5585 -0.4775 93 N12 2py 0.0414 0.0556 -0.0286 0.0398 -0.0118 -0.1801 -0.4501 -0.0847 -0.4414 0.3064 94 N12 2py 1.0437 0.5063 0.1869 -0.2393 0.8921 -0.5413 0.1949 0.0780 0.6847 -0.3645 95 N12 2pz -0.0695 0.0089 -0.0270 0.0869 -0.0386 -0.0656 -0.2325 -0.0874 -0.2568 0.2304 96 N12 2pz -0.3370 -0.2984 -0.0579 0.4518 -0.1242 0.8157 0.8025 0.1283 0.5229 -0.2415 97 N3 1s 0.0110 -0.0213 -0.0048 -0.0459 -0.0197 -0.0074 0.0080 -0.0219 -0.0356 0.0550 98 N3 2px 0.0194 0.0385 0.0156 0.0203 0.0076 0.0857 0.1361 -0.0729 -0.0704 0.1762 99 N3 2px 0.6024 0.3399 -0.1508 0.0636 -0.2975 0.2317 0.1149 0.1218 0.0982 -0.3264 100 N3 2pz 0.0560 0.0000 -0.0353 -0.0789 0.0003 -0.0973 -0.1086 0.1516 0.1895 -0.3053 101 N3 2pz 0.2217 0.6293 -0.0181 -0.2594 0.0365 0.3003 0.3411 -0.3513 -0.3168 0.6514 102 N45 1s -0.0238 0.0400 0.0238 -0.0264 0.0088 -0.0171 0.0759 -0.0890 -0.0458 -0.0198 103 N45 2px 0.0244 0.0356 0.0835 -0.0417 -0.0780 0.1135 -0.3105 0.0144 0.1679 0.0011 104 N45 2px 0.7326 0.1432 -0.2267 -0.2137 -0.2685 0.0521 0.3679 -0.7272 -0.5032 -0.3178 105 N45 2py -0.0283 0.0458 0.1606 0.0310 -0.1437 0.2377 -0.5264 0.4914 0.2683 0.1494 106 N45 2py -0.3878 -0.1898 -0.1359 0.2702 -1.0873 0.9085 0.7051 -0.5455 -0.8912 -0.2203 107 N45 2pz 0.0195 -0.0783 -0.1017 -0.0005 -0.0006 -0.0385 0.2874 -0.3187 -0.2335 -0.0756 108 N45 2pz -0.0400 0.0088 0.5736 0.3340 -0.6097 0.8056 -0.6463 0.6706 0.0842 0.0054 109 N6 1s 0.0276 -0.0362 0.0103 0.0244 -0.0005 0.0037 0.0426 0.0833 -0.0364 0.0014 110 N6 2px -0.0504 0.0084 -0.0839 -0.0249 0.0357 -0.0840 0.3363 0.4059 -0.2392 0.0104 111 N6 2px -0.1888 -0.5331 0.1368 -0.0602 0.3262 -0.2044 -0.4355 -0.7461 0.5753 0.1715 112 N6 2pz -0.0137 0.0862 -0.0468 -0.0272 0.0141 -0.0367 0.1550 0.2989 -0.1252 -0.0512 113 N6 2pz 0.3114 0.3306 0.2326 -0.3277 -0.1722 0.1590 -0.3911 -0.6626 0.0880 -0.0696 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8341 0.8896 0.9948 1.0855 1.1539 1.1796 1.2086 1.2140 1.2471 1.2694 1 FE1 1s -0.0034 -0.0015 0.0018 -0.0018 0.0145 -0.0041 -0.0041 -0.0394 -0.0003 0.0152 2 FE1 1s 0.0477 0.0329 0.0107 -0.0059 0.0385 -0.0076 -0.0077 -0.0971 -0.0033 0.0348 3 FE1 1s -0.2574 -0.1683 -0.0234 0.0020 0.0359 -0.0169 -0.0218 -0.1047 0.0099 0.0547 4 FE1 1s 1.3147 1.1825 0.1362 0.0130 -0.9318 -0.0544 0.1806 0.9696 0.0440 -0.2011 5 FE1 1s -2.6405 -3.8253 -0.3814 0.0009 -1.5608 -0.1907 -0.1856 1.6887 0.2507 -1.0991 6 FE1 1s 0.1040 0.0709 -0.0065 -0.0088 0.1429 -0.1380 0.0062 -0.1848 -0.0218 -0.0816 7 FE1 2px 0.0040 -0.0127 -0.0007 0.0027 0.0009 -0.0005 0.0053 -0.0013 0.0002 -0.0046 8 FE1 2px 0.0302 -0.0954 -0.0053 0.0201 0.0070 -0.0035 0.0405 -0.0097 0.0018 -0.0349 9 FE1 2px -0.0038 0.0464 0.0002 -0.0089 0.0007 -0.0117 -0.0248 0.0103 0.0075 0.0295 10 FE1 2px -0.1433 0.1054 0.2186 0.1320 -0.1177 0.3544 -0.1921 -0.1313 0.0599 0.0516 11 FE1 2px -0.1584 0.4442 -0.1366 0.0318 0.0619 -0.2428 0.2206 0.1480 -0.2106 -0.1070 12 FE1 2pz 0.0148 0.0125 0.0020 -0.0002 -0.0002 0.0040 0.0014 0.0034 -0.0026 -0.0016 13 FE1 2pz 0.1106 0.0941 0.0151 -0.0018 -0.0014 0.0308 0.0106 0.0259 -0.0195 -0.0123 14 FE1 2pz 0.0164 -0.0193 -0.0054 0.0020 -0.0141 -0.0075 0.0010 0.0489 0.0120 -0.0201 15 FE1 2pz -0.8879 -0.5932 -0.0761 -0.0258 0.7443 -0.1745 -0.1616 -1.3710 0.0077 0.4876 16 FE1 2pz -0.2475 0.1353 0.0246 0.0197 0.1487 0.2179 -0.0285 -0.2124 -0.0982 0.1934 17 FE1 3d0 0.2309 0.0471 0.0039 -0.0057 0.0208 -0.0773 -0.0366 -0.3491 -0.0086 0.1164 18 FE1 3d0 -0.3649 -0.0845 -0.0066 0.0138 -0.1496 0.1567 0.0895 0.8566 0.0233 -0.2920 19 FE1 3d0 1.5263 1.0877 0.1489 0.0110 0.3650 0.3978 -0.0072 -0.4191 -0.2497 0.1887 20 FE1 3d1+ 0.0386 -0.0190 0.3016 -0.0999 -0.0904 0.2628 -0.0503 -0.0578 -0.1454 -0.0024 21 FE1 3d1+ -0.0341 -0.0789 -0.6209 0.1767 0.2105 -0.6038 0.0746 0.1328 0.3395 0.0544 22 FE1 3d1+ 0.0089 0.4613 0.7597 -0.3425 0.0432 -0.0708 0.2795 0.0747 0.0793 0.3554 23 FE1 3d2+ 0.0392 -0.1072 0.3995 -0.2452 0.0859 -0.2267 0.0415 0.0616 0.1427 0.1003 24 FE1 3d2+ -0.1065 0.2893 -0.8369 0.5558 -0.1952 0.5099 -0.0737 -0.1318 -0.3588 -0.2965 25 FE1 3d2+ 0.2225 -0.2162 1.1335 -0.7136 0.1194 -0.2460 0.1477 0.0598 0.4912 0.7692 26 FE1 4f0 0.0037 0.0019 0.0003 0.0001 -0.0024 0.0009 0.0009 0.0064 -0.0001 -0.0019 27 FE1 4f1+ 0.0010 -0.0007 0.0010 0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 0.0004 28 FE1 4f2+ 0.0005 -0.0015 0.0019 0.0008 -0.0009 0.0028 0.0014 -0.0010 -0.0020 -0.0016 29 FE1 4f3+ -0.0006 0.0002 -0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0003 0.0019 30 FE2 1s 0.0151 0.0157 0.0033 0.0008 -0.0067 0.0128 0.0077 0.0536 -0.0003 -0.0155 31 FE2 1s 0.0345 0.0295 0.0085 0.0023 -0.0182 0.0376 0.0220 0.1588 0.0053 -0.0355 32 FE2 1s 0.0587 0.0868 0.0088 0.0010 -0.0048 0.0155 0.0101 0.0430 -0.0301 -0.0629 33 FE2 1s -1.0501 -0.8636 -0.1258 -0.0155 -0.5917 -0.6150 -0.1016 -0.6379 0.2653 0.3981 34 FE2 1s 2.5434 3.6497 0.3956 0.0061 1.1141 0.0845 0.1421 -1.9699 -0.3949 1.0204 35 FE2 1s -0.1044 -0.0436 0.0009 0.0076 0.0755 0.1941 0.0011 0.2485 0.0625 0.1141 36 FE2 2px 0.0021 -0.0066 0.0064 0.0041 -0.0005 0.0022 0.0065 -0.0006 -0.0037 -0.0053 37 FE2 2px 0.0163 -0.0505 0.0489 0.0313 -0.0039 0.0168 0.0502 -0.0050 -0.0285 -0.0409 38 FE2 2px -0.0128 0.0381 -0.0272 -0.0479 0.0004 -0.0061 -0.0423 0.0002 0.0311 0.0286 39 FE2 2px 0.0858 -0.0487 -0.0939 0.4436 -0.0328 0.1033 -0.0666 -0.0566 0.1594 0.0645 40 FE2 2px -0.1675 0.1977 -0.1958 -0.2789 0.0285 -0.1256 -0.1808 0.1225 -0.4726 0.0364 41 FE2 2pz 0.0091 0.0052 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz 0.0692 0.0394 0.0035 0.0003 -0.0241 -0.0010 0.0007 0.0138 0.0021 -0.0002 43 FE2 2pz -0.0452 -0.0140 -0.0009 0.0011 -0.0058 0.0141 0.0100 0.0697 -0.0061 -0.0375 44 FE2 2pz -0.6614 -0.3990 -0.0541 -0.0196 0.0535 -0.5170 -0.1561 -1.4564 0.0964 0.6251 45 FE2 2pz 0.3815 0.5468 0.0534 0.0019 0.2412 0.1601 0.0322 -0.0025 0.1468 0.4574 46 FE2 3d0 0.1752 0.0248 0.0074 0.0040 -0.1466 0.0169 0.0244 0.2059 -0.0085 -0.0880 47 FE2 3d0 -0.3950 -0.0428 -0.0169 -0.0113 0.3520 -0.0920 -0.0735 -0.6624 0.0208 0.2795 48 FE2 3d0 -0.6495 -1.2899 -0.1337 -0.0086 -0.1649 -0.1571 -0.1016 -0.1360 -0.0760 -0.4252 49 FE2 3d1+ -0.1546 0.1713 -0.0893 -0.3920 -0.0426 0.1080 -0.0072 -0.0424 0.0594 0.0563 50 FE2 3d1+ 0.3234 -0.3561 0.1747 0.9509 0.0982 -0.2545 -0.0026 0.1109 -0.1832 -0.1473 51 FE2 3d1+ -0.3657 0.6743 0.2442 -0.3129 -0.0152 0.0866 0.5803 -0.0747 0.2989 0.3964 52 FE2 3d2+ 0.2594 -0.2611 -0.2333 -0.2230 -0.0128 0.0202 -0.0933 -0.0080 0.0351 0.0020 53 FE2 3d2+ -0.6261 0.6870 0.5421 0.5325 0.0330 -0.0559 0.2365 0.0325 -0.1336 -0.0080 54 FE2 3d2+ 0.8125 -1.3589 -0.4889 -0.1452 -0.0325 0.0270 -0.8611 -0.0087 -0.0572 -0.0882 55 FE2 4f0 -0.0002 0.0016 0.0004 0.0005 -0.0022 0.0016 0.0015 0.0081 0.0001 -0.0028 56 FE2 4f1+ -0.0001 0.0008 0.0016 -0.0034 -0.0005 0.0014 0.0009 -0.0004 -0.0021 0.0025 57 FE2 4f2+ -0.0008 0.0017 -0.0014 -0.0027 0.0005 -0.0019 -0.0029 0.0009 -0.0003 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0008 0.0008 0.0043 0.0007 -0.0016 59 H1 1s -0.0297 0.1349 0.1026 0.2340 -0.7950 0.1633 -0.3250 -0.2760 0.6202 0.3862 60 H1 1s -0.0988 0.0502 -0.3885 -0.6686 1.5362 -0.5572 0.6929 0.5861 -1.3182 -0.8722 61 H23 1s -0.0290 -0.1103 -0.0706 -0.2221 -1.1640 -0.9237 0.3440 0.1399 -0.5299 -0.2471 62 H23 1s 0.1577 -0.1437 0.3500 0.6499 2.0259 2.0436 -0.7335 -0.4900 0.9799 0.4974 63 O1 1s 0.0033 0.0144 0.0383 0.1225 -0.0252 0.0656 -0.0165 -0.0323 0.0106 0.0126 64 O1 1s -0.1251 0.0969 -0.0014 0.0483 -0.2070 -0.0121 -0.0594 -0.0932 0.2430 0.0510 65 O1 2px 0.0236 -0.0048 0.0648 0.0355 0.2513 0.0025 0.0387 0.1009 -0.2660 -0.0924 66 O1 2px 0.0483 0.0257 0.0981 0.3256 -0.2720 0.2159 -0.0153 -0.1334 0.0932 0.0103 67 O1 2px 0.1141 -0.0729 0.2948 0.6977 -0.9359 0.5636 -0.4011 -0.5164 0.8944 0.4421 68 O1 2pz -0.0084 -0.0020 0.1016 0.0831 0.0066 -0.0620 0.0701 0.1201 0.0299 -0.1488 69 O1 2pz -0.1261 -0.1419 -0.0183 0.1505 0.1356 -0.2209 -0.0421 -0.1686 0.0346 0.3304 70 O1 2pz 1.4737 0.8490 -0.4814 0.1461 0.2719 0.2527 -0.3218 -0.5044 -0.2229 -0.3961 71 O1 3d0 -0.0004 0.0168 -0.0221 0.0155 0.0429 -0.0158 0.0219 0.0060 -0.0667 -0.0394 72 O1 3d1+ -0.0168 -0.0185 0.0193 0.0520 0.0312 -0.0690 0.0137 -0.0158 0.0249 0.0202 73 O1 3d2+ -0.0100 0.0173 0.0277 0.0494 -0.1109 0.0298 -0.0564 -0.0337 0.0761 0.0528 74 O23 1s 0.0159 -0.0003 -0.0393 -0.1205 0.0193 -0.0869 0.0150 0.0218 0.0055 0.0144 75 O23 1s -0.1730 -0.2083 -0.0047 -0.0388 -0.3593 -0.2151 0.0526 -0.0136 -0.2463 -0.0158 76 O23 2px -0.0830 0.0258 -0.1285 0.1085 -0.1854 -0.2024 -0.0355 0.0225 -0.0061 0.0325 77 O23 2px 0.0057 0.0126 0.1798 0.0162 0.1155 0.2541 -0.0110 -0.0312 -0.1289 -0.1021 78 O23 2px 0.6652 -1.3699 0.6975 0.0877 0.5073 0.8532 -0.5058 -0.3162 0.9353 0.7384 79 O23 2py 0.0872 -0.0668 0.1529 -0.0159 -0.3538 -0.2322 0.0511 0.0029 -0.2080 -0.0081 80 O23 2py -0.1902 -0.0233 0.0077 0.3637 0.1934 0.4354 0.0116 -0.0836 0.0085 -0.1021 81 O23 2py -0.4994 0.7284 -0.0838 0.7401 0.9731 1.0440 -0.1645 -0.1600 0.4493 0.0120 82 O23 2pz 0.0337 0.0127 -0.0927 -0.0845 -0.0804 0.1083 -0.0380 0.2019 -0.0756 -0.1343 83 O23 2pz -0.3227 -0.2067 -0.0288 -0.1506 0.0581 0.1544 -0.0670 -0.5583 0.0810 0.2896 84 O23 2pz 2.3392 3.6980 0.9684 -0.1474 0.8082 -0.1005 0.6230 -0.6792 -0.2718 0.8482 85 O23 3d2- -0.0004 -0.0390 0.0165 -0.0491 -0.1355 -0.1170 0.0465 0.0276 -0.0640 -0.0306 86 O23 3d1- 0.0420 -0.0056 -0.0190 0.0630 0.0012 -0.0328 0.0162 0.0684 0.0117 -0.0306 87 O23 3d0 0.0478 -0.0176 0.0197 -0.0157 0.0603 0.0481 -0.0284 -0.0453 0.0554 0.0399 88 O23 3d1+ -0.0089 0.0303 0.0814 -0.0043 0.0025 -0.0242 0.0179 0.0452 0.0128 -0.0061 89 O23 3d2+ 0.0566 -0.0370 0.0765 0.0094 0.0809 0.0603 -0.0420 -0.0067 0.0198 0.0238 90 N12 1s 0.0817 0.0114 0.0105 -0.0041 0.0005 0.0126 -0.0017 0.0006 0.0035 0.0058 91 N12 2px -0.2781 -0.1210 -0.1652 0.0962 0.0895 -0.2631 -0.2470 0.0061 0.1241 0.1795 92 N12 2px 0.4337 0.1283 -0.2084 0.1175 0.1257 0.0992 0.1106 -0.1342 -0.1780 -0.2265 93 N12 2py -0.5138 -0.1163 0.0605 -0.0831 0.0304 -0.0991 0.2271 -0.1828 -0.0897 -0.1611 94 N12 2py 0.8166 0.4023 0.4001 -0.1702 0.2650 0.0685 -0.0931 -0.1522 0.2537 0.4709 95 N12 2pz -0.3005 -0.0551 -0.1112 0.0312 -0.0899 -0.0658 -0.0591 0.3066 0.1129 0.0401 96 N12 2pz 0.4881 0.0949 -0.0346 0.0185 -0.0293 -0.1037 -0.0114 -0.1388 0.0583 -0.1117 97 N3 1s 0.0224 0.0732 -0.0030 0.0031 0.0076 -0.0180 0.0082 0.0109 0.0003 -0.0055 98 N3 2px 0.1156 0.2767 0.0901 -0.0291 -0.1071 0.2096 0.0848 0.0454 -0.2569 -0.1845 99 N3 2px -0.2518 -0.4468 0.0993 -0.0836 -0.0223 -0.2776 -0.0197 0.1338 0.3770 0.1990 100 N3 2pz -0.1763 -0.4450 0.0679 0.0002 -0.1813 0.3837 -0.0385 -0.0834 -0.2180 -0.0927 101 N3 2pz 0.2447 0.8009 0.0845 -0.0597 0.1216 -0.4434 0.1795 0.1688 0.1491 0.0812 102 N45 1s -0.0117 -0.0525 0.0099 0.0170 0.0013 0.0013 0.0024 -0.0059 0.0185 0.0042 103 N45 2px 0.0092 0.1746 0.0025 -0.0563 0.0272 -0.1008 -0.7490 0.4113 -0.6144 0.6416 104 N45 2px -0.3070 -0.0528 0.0702 -0.0428 -0.0395 0.1481 0.8628 -0.2097 0.6683 -0.6419 105 N45 2py 0.1199 0.1671 -0.1992 -0.2210 -0.0703 0.2832 0.6727 0.2185 0.2854 0.2287 106 N45 2py -0.0123 -0.9936 -0.1218 0.1157 -0.0169 -0.0517 -0.7555 0.0381 -0.1113 -0.3725 107 N45 2pz -0.0082 -0.2536 0.0193 0.2205 0.0053 0.2619 0.4052 0.5573 0.1000 0.7344 108 N45 2pz 0.1382 0.0553 -0.0792 -0.0887 0.0576 -0.2727 -0.4219 -0.5376 -0.3752 -0.9144 109 N6 1s -0.0248 0.0093 -0.0144 -0.0172 0.0008 -0.0024 -0.0079 0.0032 -0.0100 0.0049 110 N6 2px -0.1248 0.0224 -0.1989 -0.2228 -0.0151 -0.0159 0.1763 -0.1718 -0.2674 0.3005 111 N6 2px 0.3511 -0.0188 0.0287 0.0815 -0.0066 0.0668 -0.1714 -0.0767 0.3506 -0.2198 112 N6 2pz -0.0979 0.0532 -0.0333 -0.2225 0.0191 0.0676 -0.3908 0.2781 0.3049 -0.3074 113 N6 2pz 0.1051 0.0137 0.0940 0.0872 0.0013 -0.0195 0.3988 -0.3324 -0.1409 0.2375 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2996 1.3208 1.3277 1.3881 1.4156 1.4430 1.4604 1.6375 2.1290 1 FE1 1s -0.0371 -0.0043 0.0013 -0.0030 -0.0070 0.0000 -0.0055 0.0014 0.0228 -0.0356 2 FE1 1s -0.0942 -0.0072 -0.0080 0.0129 -0.0259 -0.0024 -0.0431 0.0094 0.0117 -0.1472 3 FE1 1s -0.0901 -0.0288 0.0573 -0.1053 0.0212 0.0135 0.1441 -0.0274 0.3048 0.1499 4 FE1 1s 0.2572 0.1341 -0.3300 0.5821 -0.0345 -0.0340 -0.7491 0.1392 -2.0186 -0.5248 5 FE1 1s 2.5623 0.3722 0.0333 0.2176 0.6161 0.1086 4.5251 -0.9329 0.8248 -3.7817 6 FE1 1s 0.2499 0.0546 -0.1413 0.2281 0.0650 -0.0007 0.1732 -0.0311 0.1161 -0.3984 7 FE1 2px 0.0006 -0.0003 -0.0083 -0.0027 0.0100 0.0373 -0.0025 0.0092 0.0004 -0.0007 8 FE1 2px 0.0044 -0.0021 -0.0636 -0.0206 0.0765 0.2866 -0.0190 0.0705 0.0034 -0.0052 9 FE1 2px -0.0033 0.0231 0.0789 0.0232 -0.0530 -0.2485 0.0237 -0.0175 -0.0032 0.0064 10 FE1 2px 0.0950 -0.1544 -0.3969 -0.0884 0.0092 0.7041 -0.2492 -1.0406 0.0173 -0.0161 11 FE1 2px -0.1467 -0.4109 0.1972 0.0872 -0.2324 0.1028 0.0210 0.2155 -0.0172 0.0039 12 FE1 2pz -0.0009 -0.0002 0.0018 -0.0032 -0.0040 0.0013 0.0149 -0.0018 0.0183 -0.0136 13 FE1 2pz -0.0068 -0.0017 0.0138 -0.0243 -0.0306 0.0104 0.1146 -0.0142 0.1426 -0.1072 14 FE1 2pz 0.0662 0.0120 -0.0213 0.0390 0.0293 -0.0072 -0.0633 0.0062 -0.2093 0.0959 15 FE1 2pz -0.9306 -0.1768 0.1768 -0.3706 -0.0107 0.0393 0.3121 -0.0521 1.3012 0.8837 16 FE1 2pz -0.5083 -0.1537 0.3514 -0.5978 -0.1807 -0.0210 -0.8631 0.1647 -0.2510 1.1950 17 FE1 3d0 -0.2588 -0.0434 0.0433 -0.0795 -0.0357 -0.0108 -0.2078 0.0381 0.0859 0.0353 18 FE1 3d0 0.6438 0.1102 -0.1018 0.1929 0.0846 0.0263 0.5439 -0.1003 -0.1759 -0.1921 19 FE1 3d0 -0.6534 -0.1936 0.4353 -0.7415 -0.2874 0.0124 -0.8217 0.1757 -1.1987 -0.0630 20 FE1 3d1+ 0.0143 -0.2162 -0.1571 -0.0255 0.2482 0.0198 -0.0182 0.0409 0.0039 -0.0002 21 FE1 3d1+ -0.0202 0.5495 0.4844 0.1291 -0.5230 -0.3953 0.0876 -0.0246 -0.0094 0.0015 22 FE1 3d1+ 0.2304 -0.6347 0.1904 -0.0836 0.3643 -0.1007 0.0407 0.6920 -0.0111 0.0163 23 FE1 3d2+ 0.0607 0.0495 0.0127 -0.0642 -0.1545 -0.0024 0.0155 0.0392 -0.0036 0.0001 24 FE1 3d2+ -0.1688 -0.1685 -0.0688 0.1335 0.3405 0.2495 -0.0707 -0.1638 0.0089 -0.0009 25 FE1 3d2+ 0.5051 -0.6072 0.4501 0.1202 -0.1597 -0.2682 -0.0649 -0.3788 -0.0019 0.0018 26 FE1 4f0 0.0040 0.0002 -0.0003 0.0001 0.0003 0.0012 0.0129 -0.0019 0.0083 -0.0090 27 FE1 4f1+ -0.0005 -0.0002 0.0037 0.0032 -0.0039 -0.0117 0.0004 -0.0055 0.0001 0.0002 28 FE1 4f2+ -0.0007 -0.0001 0.0027 0.0024 0.0032 0.0129 -0.0026 -0.0067 0.0004 -0.0001 29 FE1 4f3+ -0.0040 -0.0001 -0.0001 -0.0009 0.0012 0.0008 0.0088 -0.0015 0.0069 -0.0048 30 FE2 1s 0.0326 0.0069 -0.0093 0.0163 -0.0028 -0.0012 -0.0095 0.0033 0.0347 -0.1796 31 FE2 1s 0.0778 0.0189 -0.0301 0.0506 -0.0038 -0.0010 -0.0083 0.0061 0.0753 -0.7092 32 FE2 1s 0.1178 0.0130 0.0036 0.0030 -0.0264 -0.0150 -0.1167 0.0229 0.1848 0.5628 33 FE2 1s -0.6904 -0.0466 -0.1734 0.2466 0.2868 0.0674 0.7098 -0.1672 -1.2175 -0.0705 34 FE2 1s -2.3952 -0.4258 0.2254 -0.6287 -0.6919 -0.1141 -4.4723 0.9281 -0.6495 4.3258 35 FE2 1s -0.2966 -0.0443 0.0801 -0.1366 -0.0432 0.0000 -0.1947 0.0345 0.0428 0.2910 36 FE2 2px -0.0027 0.0042 -0.0075 -0.0046 0.0077 0.0432 -0.0025 0.0125 0.0009 0.0026 37 FE2 2px -0.0206 0.0326 -0.0583 -0.0355 0.0598 0.3368 -0.0194 0.0981 0.0071 0.0208 38 FE2 2px 0.0169 -0.0436 0.0691 0.0461 -0.0578 -0.3220 0.0089 -0.1567 -0.0068 -0.0257 39 FE2 2px 0.0956 0.1717 -0.1188 -0.1198 0.0909 0.2221 0.1940 1.2634 -0.0094 0.0220 40 FE2 2px -0.1246 0.0789 0.0732 0.0873 0.1494 0.1731 -0.0460 -0.0835 0.0076 0.0127 41 FE2 2pz 0.0001 -0.0001 0.0004 -0.0009 0.0022 0.0018 0.0212 -0.0042 -0.0236 0.1241 42 FE2 2pz 0.0004 -0.0004 0.0035 -0.0068 0.0169 0.0137 0.1664 -0.0325 -0.1865 0.9973 43 FE2 2pz 0.0755 0.0123 -0.0120 0.0246 -0.0168 -0.0140 -0.1412 0.0294 0.2746 -1.2623 44 FE2 2pz -1.1356 -0.1794 0.0598 -0.1969 0.1287 0.0576 0.2417 -0.0620 -0.9170 1.6457 45 FE2 2pz -1.0497 -0.1155 -0.0290 -0.0224 -0.0965 -0.0091 -0.9295 0.1836 -0.0443 1.0988 46 FE2 3d0 0.1831 0.0253 -0.0112 0.0244 0.0110 0.0076 0.1618 -0.0273 0.0585 -0.0204 47 FE2 3d0 -0.5837 -0.0844 0.0393 -0.0874 -0.0328 -0.0191 -0.4785 0.0813 -0.1260 0.1011 48 FE2 3d0 1.0760 0.1144 0.0664 -0.0248 0.1286 -0.0260 0.8240 -0.1764 -0.7157 0.0565 49 FE2 3d1+ 0.0445 -0.0252 0.0529 0.0390 0.0109 -0.0436 -0.0014 -0.0244 -0.0004 -0.0005 50 FE2 3d1+ -0.1194 0.1264 -0.2167 -0.1572 0.0093 0.3355 0.0210 0.2967 0.0017 0.0022 51 FE2 3d1+ 0.2282 -0.3069 0.0011 -0.1735 0.1759 -0.1545 0.0472 0.6966 -0.0208 0.0230 52 FE2 3d2+ 0.0208 0.0307 -0.0387 -0.0068 -0.0595 -0.0093 0.0050 -0.0474 0.0000 -0.0031 53 FE2 3d2+ -0.0671 -0.0590 0.0786 -0.0104 0.2107 0.1695 -0.0095 0.2801 -0.0005 0.0105 54 FE2 3d2+ -0.0273 0.5690 0.2823 0.3796 -0.3657 -0.3977 0.1892 0.0608 0.0180 -0.0150 55 FE2 4f0 0.0060 0.0006 -0.0001 0.0004 0.0017 0.0012 0.0162 -0.0028 -0.0097 -0.0005 56 FE2 4f1+ 0.0005 -0.0025 0.0036 0.0028 0.0011 -0.0138 -0.0001 -0.0056 -0.0001 0.0001 57 FE2 4f2+ 0.0009 -0.0018 -0.0047 -0.0027 -0.0040 -0.0094 -0.0016 -0.0160 0.0000 -0.0007 58 FE2 4f3+ 0.0024 0.0005 -0.0013 0.0025 -0.0011 -0.0012 -0.0107 0.0019 0.0078 -0.0092 59 H1 1s 0.1930 0.2232 0.0761 0.0925 -0.1909 -0.2290 0.0146 -0.0965 0.2972 0.0358 60 H1 1s -0.4736 -0.4915 0.3395 -0.1795 0.2821 -0.7059 0.0232 -0.0749 1.0362 0.1316 61 H23 1s -0.4685 -0.2503 -0.1307 -0.0211 0.2210 0.2301 -0.0652 0.1095 0.5932 0.0721 62 H23 1s 1.1356 0.4894 0.0284 -0.4020 -0.5959 0.6728 0.0889 0.0936 2.0837 0.2340 63 O1 1s -0.0009 -0.0067 -0.1222 -0.0418 0.0505 0.0592 -0.0462 0.0043 -0.2915 -0.2560 64 O1 1s 0.0501 0.1412 0.0028 -0.0789 -0.0389 0.1830 -0.0590 0.0504 -0.2020 -0.4679 65 O1 2px -0.0413 -0.1737 0.1218 0.0286 0.0569 -0.7110 0.0447 -0.1683 0.5257 0.0662 66 O1 2px -0.0079 0.0761 -0.5277 -0.1091 0.1860 1.5262 -0.1121 0.3888 -1.6222 -0.1019 67 O1 2px 0.4268 0.3655 -0.2699 -0.0690 -0.0965 0.1284 0.0053 -0.0321 -0.7807 -0.0554 68 O1 2pz 0.1722 -0.0884 -0.0939 0.1128 -0.2092 0.1474 -0.6497 -0.6673 0.0044 0.0521 69 O1 2pz -0.4125 0.3174 0.2767 -0.2830 0.2100 -0.2816 1.1512 1.3311 -0.0049 -0.0343 70 O1 2pz -0.6217 0.0588 -0.2086 0.2557 -0.4794 0.0992 -1.4736 -0.1842 -0.2083 0.5228 71 O1 3d0 -0.0339 -0.0285 0.0112 -0.0059 0.0355 0.0516 -0.0206 0.0218 -0.0083 -0.2475 72 O1 3d1+ -0.0293 0.0319 0.0254 -0.0170 -0.0296 -0.0162 0.0673 0.1107 0.0013 -0.1312 73 O1 3d2+ 0.0291 0.0158 0.0219 0.0226 -0.0108 -0.0720 0.0057 -0.0217 0.0574 -0.1157 74 O23 1s -0.0414 0.0048 0.1019 0.0811 -0.0153 -0.0573 -0.0585 0.0083 -0.5743 -0.5041 75 O23 1s -0.1150 -0.1681 0.0435 0.0122 0.0633 -0.1818 -0.0982 -0.0254 -0.3840 -0.9137 76 O23 2px -0.0546 -0.0925 -0.9473 -0.5032 -0.0970 -0.6424 0.0160 -0.0715 -0.5349 -0.0635 77 O23 2px 0.0358 0.0011 1.3846 0.6929 0.2405 1.0737 -0.0419 0.1388 1.6435 0.0972 78 O23 2px 0.7430 0.3713 -0.3950 -0.0729 -0.5735 -0.7749 0.1529 -0.2747 0.7925 0.0166 79 O23 2py -0.1992 -0.1470 0.5914 0.4831 0.2386 -0.4439 -0.0291 -0.1633 -0.9057 -0.1099 80 O23 2py 0.2111 0.0566 -1.1788 -0.9180 -0.1973 1.1174 0.0040 0.4068 2.8099 0.1689 81 O23 2py 0.2084 0.2331 -0.0816 -0.0579 0.0979 0.5762 -0.0370 0.1362 1.3599 0.0767 82 O23 2pz 0.3458 0.2074 -0.0488 0.2139 0.0439 -0.3083 -0.8831 0.9442 -0.0016 0.1073 83 O23 2pz -0.7834 -0.5726 0.0534 -0.4145 0.0639 0.5606 1.4613 -1.8133 0.0237 -0.0925 84 O23 2pz -0.6647 -0.2439 0.0382 -0.1637 -0.2021 -0.2456 -2.9723 1.1222 -0.4597 1.0665 85 O23 3d2- -0.0494 -0.0319 -0.0816 -0.0449 0.0134 0.0629 -0.0062 0.0323 0.0958 -0.1884 86 O23 3d1- 0.0445 0.0517 0.0195 0.0152 -0.0405 -0.0287 -0.0480 0.1344 -0.0118 0.2220 87 O23 3d0 0.0284 0.0227 0.0053 -0.0214 -0.0427 -0.0539 -0.0220 -0.0138 -0.0191 -0.4832 88 O23 3d1+ 0.0334 0.0074 0.0005 -0.0062 -0.0402 -0.0130 -0.0325 0.0353 -0.0069 0.1121 89 O23 3d2+ 0.0336 -0.0178 -0.0824 -0.0515 -0.0037 -0.0369 0.0026 0.0094 -0.0559 0.1186 90 N12 1s 0.0072 0.0121 0.0005 0.0190 0.0120 -0.0101 0.0024 -0.0095 -0.0127 -0.0002 91 N12 2px 0.1863 -0.9611 -0.1270 0.4488 -0.4546 0.1054 0.0994 0.2595 0.0645 0.0056 92 N12 2px -0.4108 1.1325 0.0187 -0.4896 0.4254 -0.2008 -0.1303 -0.0433 -0.2029 0.0448 93 N12 2py -0.1745 0.6575 -0.3213 0.3532 -0.0934 -0.0442 0.0421 -0.0787 0.1248 0.0075 94 N12 2py 0.0548 -0.6310 0.5060 -0.2880 -0.0190 0.0066 -0.2330 -0.1386 -0.3688 0.0856 95 N12 2pz 0.0529 -0.1448 0.5545 -0.9677 0.0720 0.0161 -0.2304 -0.0057 -0.0335 0.0096 96 N12 2pz 0.1350 0.4066 -0.8176 1.2036 -0.1196 -0.0383 0.0385 -0.1676 0.2957 0.0702 97 N3 1s -0.0015 -0.0086 -0.0139 0.0001 -0.0015 0.0114 0.0018 0.0079 -0.0054 0.0000 98 N3 2px -0.1750 0.0116 0.0808 -0.1042 -0.7207 0.0226 0.0867 0.0942 -0.1026 -0.0068 99 N3 2px 0.3403 0.1636 0.0642 0.1402 0.5162 -0.1213 0.0124 -0.2240 0.2339 -0.0465 100 N3 2pz -0.0790 -0.0033 0.1019 -0.0537 -0.2333 -0.0337 -0.0125 0.0268 -0.0085 0.0015 101 N3 2pz 0.1476 -0.1523 -0.1410 0.3066 0.3427 0.0168 -0.0485 0.1904 0.1387 0.0466 102 N45 1s -0.0107 -0.0009 0.0096 0.0080 -0.0016 -0.0124 0.0050 0.0005 -0.0097 -0.0038 103 N45 2px -0.0766 0.2979 -0.0546 0.0664 -0.0426 0.1363 -0.0429 -0.1045 0.0601 -0.0643 104 N45 2px 0.2729 -0.5113 -0.0704 -0.1419 0.1180 -0.1512 0.0801 -0.0854 -0.1451 -0.1156 105 N45 2py -0.2029 -0.1631 -0.0992 0.0177 0.0080 -0.0219 -0.0320 0.0366 0.0945 -0.1114 106 N45 2py 0.4819 0.3994 0.2458 0.1972 -0.0807 -0.1387 0.2907 0.0239 -0.2189 -0.2076 107 N45 2pz -0.4915 -0.0135 -0.0708 0.1594 -0.0192 -0.0086 -0.1148 0.0037 0.0123 0.0893 108 N45 2pz 0.8307 0.1108 0.1385 -0.0855 -0.0203 0.0422 -0.0763 -0.1568 -0.2314 -0.0546 109 N6 1s -0.0101 0.0004 -0.0101 -0.0051 0.0045 0.0122 -0.0012 -0.0021 -0.0042 -0.0012 110 N6 2px 0.2853 0.0204 -0.0277 -0.0717 -0.0229 0.0391 -0.0038 -0.0312 -0.0585 0.0677 111 N6 2px -0.3759 -0.0089 0.1174 0.1106 -0.0552 -0.1620 -0.0614 0.0598 0.1329 0.1057 112 N6 2pz -0.4787 -0.0195 -0.0775 0.0621 0.0565 0.0140 -0.0442 0.0139 0.0103 0.0441 113 N6 2pz 0.7411 -0.0109 0.0322 -0.1368 -0.0741 -0.1089 -0.0149 0.1920 -0.1315 -0.0211 Orbital 81 82 83 Energy 2.2002 2.2391 2.2436 1 FE1 1s 0.0010 -0.1054 -0.0170 2 FE1 1s 0.0040 -0.3679 -0.0596 3 FE1 1s -0.0033 0.1331 0.0230 4 FE1 1s -0.0068 1.0660 0.1523 5 FE1 1s 0.1332 3.5771 0.5545 6 FE1 1s 0.0085 0.3522 0.0533 7 FE1 2px -0.0438 0.0019 -0.0111 8 FE1 2px -0.3476 0.0150 -0.0877 9 FE1 2px 0.4291 -0.0176 0.1012 10 FE1 2px -1.0117 -0.0270 0.1688 11 FE1 2px -0.2892 -0.0051 0.0380 12 FE1 2pz 0.0012 -0.1032 -0.0157 13 FE1 2pz 0.0097 -0.8188 -0.1249 14 FE1 2pz -0.0106 1.0216 0.1561 15 FE1 2pz -0.0030 -1.9611 -0.2969 16 FE1 2pz -0.0296 -1.0792 -0.1644 17 FE1 3d0 -0.0016 0.0065 0.0005 18 FE1 3d0 0.0070 0.0579 0.0099 19 FE1 3d0 -0.0198 0.4736 0.0685 20 FE1 3d1+ -0.0560 0.0055 -0.0390 21 FE1 3d1+ 0.2545 -0.0035 0.0419 22 FE1 3d1+ 0.2727 0.0340 -0.2528 23 FE1 3d2+ 0.0234 -0.0002 -0.0071 24 FE1 3d2+ -0.1135 -0.0056 0.0604 25 FE1 3d2+ -0.1722 -0.0185 0.1161 26 FE1 4f0 0.0003 -0.0061 -0.0011 27 FE1 4f1+ 0.0106 0.0006 -0.0055 28 FE1 4f2+ -0.0107 -0.0016 0.0100 29 FE1 4f3+ 0.0001 -0.0163 -0.0025 30 FE2 1s 0.0022 0.0705 0.0089 31 FE2 1s 0.0091 0.2727 0.0340 32 FE2 1s -0.0091 -0.1859 -0.0225 33 FE2 1s 0.0169 -0.4052 -0.0655 34 FE2 1s -0.1371 -3.6304 -0.5523 35 FE2 1s -0.0081 -0.4054 -0.0622 36 FE2 2px 0.1245 0.0046 -0.0214 37 FE2 2px 1.0046 0.0369 -0.1726 38 FE2 2px -1.2658 -0.0451 0.2084 39 FE2 2px 1.3144 0.0168 -0.0398 40 FE2 2px 0.4031 0.0021 0.0039 41 FE2 2pz -0.0023 -0.0417 -0.0058 42 FE2 2pz -0.0182 -0.3371 -0.0471 43 FE2 2pz 0.0227 0.4583 0.0641 44 FE2 2pz -0.0148 -1.5466 -0.2243 45 FE2 2pz -0.0333 -1.2197 -0.1862 46 FE2 3d0 0.0011 0.0280 0.0042 47 FE2 3d0 -0.0050 -0.1657 -0.0255 48 FE2 3d0 0.0451 -0.4250 -0.0511 49 FE2 3d1+ -0.0114 -0.0034 0.0253 50 FE2 3d1+ 0.0346 0.0017 -0.0206 51 FE2 3d1+ 0.3972 -0.0189 0.1042 52 FE2 3d2+ -0.0480 0.0009 -0.0072 53 FE2 3d2+ 0.1150 -0.0079 0.0495 54 FE2 3d2+ 0.5250 -0.0007 0.0967 55 FE2 4f0 -0.0001 0.0080 0.0015 56 FE2 4f1+ -0.0033 0.0009 -0.0067 57 FE2 4f2+ -0.0112 0.0017 -0.0107 58 FE2 4f3+ -0.0002 0.0013 0.0001 59 H1 1s 0.0921 0.0361 -0.0150 60 H1 1s 0.2544 -0.0621 0.2011 61 H23 1s -0.1020 0.0585 0.0233 62 H23 1s -0.2674 -0.0551 -0.2135 63 O1 1s -0.2115 -0.0400 -0.7470 64 O1 1s -0.4498 -0.1139 -1.1042 65 O1 2px 0.1370 0.0238 -0.0732 66 O1 2px -0.3663 0.0060 0.1097 67 O1 2px -0.2433 0.1358 -0.1554 68 O1 2pz -0.0137 -0.0124 0.0070 69 O1 2pz 0.2954 -0.0695 -0.0444 70 O1 2pz 0.6647 -0.2022 -0.0384 71 O1 3d0 -0.1084 -0.3173 0.3909 72 O1 3d1+ -0.2300 0.2833 0.0196 73 O1 3d2+ -0.0072 -0.1940 0.2770 74 O23 1s 0.2265 -0.3763 0.6720 75 O23 1s 0.4767 -0.6499 0.9655 76 O23 2px 0.0764 -0.0069 -0.0188 77 O23 2px -0.1986 -0.0247 -0.0449 78 O23 2px -0.1084 -0.1298 0.0439 79 O23 2py 0.1261 -0.0034 -0.0758 80 O23 2py -0.3402 -0.0774 0.1222 81 O23 2py -0.2319 -0.1775 -0.2597 82 O23 2pz 0.0104 -0.0234 -0.0122 83 O23 2pz -0.2908 -0.1512 0.0107 84 O23 2pz -0.7734 -0.4368 -0.0739 85 O23 3d2- 0.1522 -0.2731 0.1169 86 O23 3d1- 0.0953 -0.4781 -0.0930 87 O23 3d0 0.1308 -0.4286 -0.4974 88 O23 3d1+ -0.6203 -0.2785 -0.0477 89 O23 3d2+ 0.2263 0.0283 0.8783 90 N12 1s 0.0012 -0.0011 -0.0009 91 N12 2px 0.0339 -0.0525 -0.0324 92 N12 2px -0.0130 -0.0352 0.0212 93 N12 2py -0.0191 -0.0981 -0.0151 94 N12 2py -0.0005 -0.0511 0.0054 95 N12 2pz -0.0007 -0.0491 -0.0281 96 N12 2pz -0.0392 -0.0085 0.0863 97 N3 1s -0.0011 -0.0011 0.0002 98 N3 2px -0.0007 0.0654 -0.0019 99 N3 2px 0.0042 0.0208 0.0304 100 N3 2pz 0.0021 -0.0297 0.0161 101 N3 2pz 0.0354 0.0137 -0.0848 102 N45 1s -0.0003 0.0029 -0.0010 103 N45 2px 0.0130 0.0394 -0.0131 104 N45 2px -0.2352 0.0382 0.0260 105 N45 2py 0.0441 0.0649 -0.0023 106 N45 2py 0.1641 0.0841 0.0296 107 N45 2pz -0.0404 -0.0471 0.0175 108 N45 2pz -0.0187 -0.0524 -0.0579 109 N6 1s 0.0011 0.0009 0.0015 110 N6 2px 0.0442 -0.0338 -0.0233 111 N6 2px -0.0034 -0.0466 0.0141 112 N6 2pz 0.0346 -0.0165 -0.0275 113 N6 2pz 0.0444 -0.0415 0.0510 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2711 -2.9692 -1.5343 -0.9115 -0.8422 -0.7850 -0.7717 -0.7313 -0.7148 -1.1386 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 -0.0026 0.0054 -0.0002 -0.0002 2 FE1 2py -0.0006 0.7330 -0.0340 0.0437 -0.0116 0.0685 -0.0187 0.0380 -0.0016 -0.0011 3 FE1 2py 0.0000 0.3969 -0.0121 0.0191 -0.0107 0.0320 -0.0162 0.0477 -0.0018 -0.0019 4 FE1 2py -0.0044 0.0062 0.0161 -0.0068 0.0467 -0.0881 -0.0259 -0.0015 0.0026 0.0410 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0366 -0.0497 0.1171 -0.2403 0.0089 -0.0063 6 FE1 3d2- -0.0001 0.0005 -0.0094 0.0160 0.0044 0.0323 0.0518 -0.0190 -0.0014 -0.0256 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0037 0.0027 0.0148 0.0476 -0.0308 -0.0004 -0.0131 8 FE1 3d2- 0.0038 -0.0005 -0.0055 0.0319 0.0715 0.0032 -0.0191 -0.0855 0.0044 0.0373 9 FE1 3d1- -0.0001 0.0001 -0.0138 0.0433 -0.0060 0.0307 0.0183 -0.0497 0.0016 0.0107 10 FE1 3d1- 0.0011 0.0010 -0.0108 0.0199 -0.0058 0.0149 0.0224 -0.0671 0.0023 0.0019 11 FE1 3d1- -0.0007 0.0002 0.0043 -0.0103 -0.0521 0.0060 0.1318 -0.2091 0.0050 -0.0475 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 -0.0016 -0.0012 0.0002 -0.0001 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0002 0.0002 0.0001 0.0000 0.0000 -0.0002 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 -0.0011 0.0006 0.0002 0.0020 16 FE2 2py -0.7498 -0.0009 -0.0310 0.0445 -0.0686 -0.0595 -0.0082 0.0043 0.0013 0.0146 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0094 -0.0470 -0.0172 0.0044 0.0090 0.0006 -0.0086 18 FE2 2py 0.0045 0.0002 0.0320 -0.0647 0.0597 0.1241 0.0616 -0.0592 -0.0104 -0.0400 19 FE2 2py 0.0005 0.0001 -0.0011 0.0146 0.2606 0.0336 -0.1052 0.0094 0.0000 0.0620 20 FE2 3d2- -0.0009 0.0001 -0.0128 0.0375 0.0634 -0.0757 0.0202 0.0339 -0.0025 -0.5369 21 FE2 3d2- 0.0000 -0.0001 -0.0103 0.0217 0.0617 -0.0445 0.0079 0.0256 -0.0013 -0.1054 22 FE2 3d2- -0.0045 -0.0008 -0.0017 0.0193 0.0721 -0.0355 0.0461 -0.0868 -0.0016 0.0372 23 FE2 3d1- 0.0030 0.0001 0.0205 -0.0898 -0.0719 0.0572 0.0530 0.0079 -0.0033 0.7390 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0529 -0.0826 0.0274 0.0454 0.0065 -0.0020 0.1487 25 FE2 3d1- 0.0006 -0.0004 0.0068 -0.0490 -0.1847 0.0205 0.1377 -0.0597 -0.0107 -0.1158 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0016 0.0017 0.0011 -0.0001 0.0009 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 -0.0003 0.0001 0.0000 -0.0007 29 H23 1s -0.0005 0.0001 -0.1615 -0.3179 0.0311 -0.0143 -0.0652 -0.0393 0.0030 -0.0395 30 H23 1s -0.0033 0.0008 -0.0177 -0.1352 -0.1292 0.0087 -0.0532 0.1186 -0.0084 -0.0724 31 O1 2py -0.0005 0.0006 0.0038 -0.0671 0.1149 -0.0667 0.4104 0.2188 0.3329 0.0036 32 O1 2py -0.0010 0.0012 0.0010 -0.0509 0.0853 -0.0555 0.3360 0.1974 0.2824 0.0025 33 O1 2py -0.0007 -0.0003 0.0007 -0.0168 -0.1137 0.0032 0.0515 0.1763 0.0761 -0.0398 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 0.0016 0.0012 0.0035 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 -0.0014 -0.0016 -0.0016 -0.0001 36 O23 1s -0.0031 0.0065 0.6238 -0.0931 -0.0210 -0.0216 -0.0522 0.0069 0.0038 -0.0696 37 O23 1s 0.0087 -0.0075 -0.7409 0.1475 -0.0665 0.0483 0.1196 0.1279 -0.0161 0.0928 38 O23 2px 0.0026 -0.0034 0.0210 0.3980 -0.1214 0.0842 -0.2499 -0.1131 0.6353 0.0486 39 O23 2px 0.0009 -0.0027 0.0028 0.3277 -0.1178 0.0740 -0.2025 -0.0826 0.5316 0.0482 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0060 -0.0438 -0.0519 0.1435 0.0248 41 O23 2py 0.0033 -0.0046 0.0453 0.5596 0.0151 -0.0045 0.3108 0.1361 -0.3749 0.0916 42 O23 2py 0.0004 -0.0021 0.0105 0.4687 -0.0433 0.0007 0.2533 0.1617 -0.3194 0.0894 43 O23 2py -0.0044 -0.0010 0.0211 0.0832 -0.2255 0.0184 0.0141 0.2428 -0.0975 -0.0394 44 O23 2pz -0.0040 -0.0053 0.0055 -0.0514 -0.0268 0.7739 0.1740 -0.0868 -0.0085 -0.1524 45 O23 2pz -0.0063 -0.0048 0.0080 -0.0323 0.0232 0.6406 0.1023 -0.0399 -0.0047 -0.1316 46 O23 2pz -0.0082 0.0012 0.0023 -0.0201 -0.2070 0.0604 0.2431 -0.2023 0.0024 -0.0944 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0009 -0.0007 -0.0015 -0.0003 -0.0042 -0.0023 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0046 0.0010 -0.0048 0.0027 0.0020 0.0026 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0028 -0.0048 0.0037 0.0044 -0.0005 0.0029 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 -0.0007 0.0031 -0.0035 0.0015 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0116 -0.0008 0.0003 0.0023 0.0010 -0.0059 0.0018 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0042 -0.0210 0.0535 -0.1277 0.0045 -0.0016 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0138 0.0562 -0.1324 0.3209 -0.0092 0.0024 54 N12 2px -0.0015 -0.0011 0.0030 -0.0124 -0.0241 0.0518 -0.1279 0.3264 -0.0161 -0.0070 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0236 0.0896 -0.2292 0.5474 -0.0208 0.0057 56 N12 2py -0.0005 -0.0036 -0.0042 -0.0041 -0.0280 0.1217 -0.2888 0.6869 -0.0225 0.0082 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0214 0.0800 -0.1940 0.4537 -0.0160 0.0039 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0043 0.0736 -0.2383 0.5424 -0.0186 0.0181 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 0.0001 -0.0035 0.0015 0.0008 60 N3 2py 0.0007 -0.0009 -0.0048 0.0087 0.0088 0.0177 -0.0330 0.0612 -0.0042 0.0095 61 N45 1s -0.0020 0.0000 -0.0008 0.0166 0.1319 0.0079 -0.0367 -0.0099 0.0016 0.0284 62 N45 2px 0.0012 0.0000 0.0005 -0.0396 -0.3304 -0.0258 0.0890 0.0277 -0.0013 -0.0800 63 N45 2px 0.0034 0.0004 0.0013 -0.0373 -0.3259 -0.0100 0.0650 0.0448 -0.0001 -0.0951 64 N45 2py 0.0020 0.0000 0.0015 -0.0689 -0.5664 -0.0353 0.1519 0.0445 -0.0083 -0.1391 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0763 -0.7240 -0.0576 0.1918 0.0559 -0.0110 -0.2121 66 N45 2pz -0.0019 0.0000 -0.0007 0.0542 0.4649 0.0333 -0.1179 -0.0350 0.0051 0.1117 67 N45 2pz -0.0011 0.0001 -0.0042 0.0680 0.4972 0.0208 -0.1828 -0.0201 0.0119 0.1697 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 -0.0013 -0.0015 0.0015 0.0000 69 N6 2py -0.0008 -0.0005 -0.0030 -0.0042 -0.0690 -0.0201 0.0368 -0.0104 -0.0008 -0.0218 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2076 -0.8877 -0.8383 -0.1632 -0.1319 -0.0826 -0.0567 -0.0299 -0.0224 -0.0146 1 FE1 2py -0.0007 -0.0002 -0.0017 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 0.0004 2 FE1 2py -0.0050 -0.0014 -0.0123 -0.0136 0.0122 -0.0178 -0.0046 0.0081 0.0005 0.0031 3 FE1 2py -0.0017 0.0010 0.0059 0.0079 -0.0005 -0.0154 0.0002 0.0124 0.0026 -0.0034 4 FE1 2py 0.0026 0.0085 0.0318 -0.2857 0.0846 0.5075 0.2321 -0.2262 -0.0368 0.1811 5 FE1 2py -0.0050 -0.0123 -0.0589 0.1613 -2.2978 -0.2176 -1.1987 -0.3711 -0.0744 0.4148 6 FE1 3d2- 0.0062 0.8132 0.3431 0.0147 0.0015 0.0137 0.0194 0.0000 -0.0041 -0.0482 7 FE1 3d2- 0.0028 0.2496 0.0956 0.0145 -0.0117 -0.0234 -0.0142 -0.0165 -0.0032 -0.0277 8 FE1 3d2- -0.0024 -0.0027 -0.0502 -0.0642 0.2714 0.4574 0.3619 0.4956 0.0305 -0.0891 9 FE1 3d1- -0.0251 -0.3224 0.8226 0.0059 0.0214 0.0216 0.0292 0.0109 0.0028 0.0464 10 FE1 3d1- -0.0109 -0.1101 0.2571 0.0181 -0.0021 -0.0099 0.0008 0.0073 0.0034 0.0323 11 FE1 3d1- 0.0017 -0.0262 -0.1057 0.0675 0.3067 -0.2393 0.0343 -0.1160 -0.0150 -0.0762 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- -0.0001 0.0003 0.0004 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 0.0019 14 FE1 4f1- -0.0001 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0005 0.0008 -0.0001 -0.0038 -0.0004 -0.0018 -0.0020 0.0047 0.0007 0.0035 16 FE2 2py -0.0039 0.0058 -0.0007 -0.0280 -0.0031 -0.0132 -0.0146 0.0342 0.0053 0.0254 17 FE2 2py 0.0012 0.0015 0.0012 0.0061 -0.0106 -0.0030 -0.0037 0.0037 0.0038 0.0211 18 FE2 2py 0.0077 -0.0253 -0.0347 -0.2086 0.2435 0.3407 0.3335 -0.0425 -0.0414 -0.3882 19 FE2 2py 0.0006 0.0068 0.0090 1.5904 1.3812 -1.0574 -0.0361 1.5998 0.0790 -0.6265 20 FE2 3d2- -0.7353 -0.0051 -0.0145 0.0081 0.0008 0.0503 -0.0277 -0.0214 0.0010 0.0103 21 FE2 3d2- -0.1668 0.0003 0.0022 0.0119 0.0165 -0.0101 -0.0059 -0.0034 0.0034 -0.0094 22 FE2 3d2- 0.0130 -0.0060 -0.0375 -0.1141 -0.2861 0.2097 0.0531 0.1288 -0.0642 0.1707 23 FE2 3d1- -0.5346 0.0295 -0.0125 0.0220 0.0239 -0.0037 -0.0322 -0.0216 -0.0017 -0.0052 24 FE2 3d1- -0.1211 0.0020 -0.0024 -0.0220 0.0086 0.0454 -0.0019 -0.0123 0.0016 0.0051 25 FE2 3d1- 0.0209 -0.0234 -0.0416 0.2621 0.1515 -0.1800 0.0557 0.2643 -0.0459 -0.0901 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0009 0.0000 -0.0001 0.0005 0.0006 0.0010 -0.0007 -0.0025 -0.0005 -0.0007 28 FE2 4f1- 0.0005 0.0002 0.0001 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 0.0006 29 H23 1s 0.0089 -0.0037 0.0410 0.0008 0.0102 -0.0516 -0.0742 -0.0327 -0.0056 -0.0420 30 H23 1s 0.0088 0.0044 0.0759 -0.2409 0.0395 0.6618 0.5958 -0.2028 0.0162 0.1703 31 O1 2py 0.0596 -0.0509 0.0115 -0.0466 0.0339 0.0712 -0.0233 0.0733 -0.0461 -0.0408 32 O1 2py 0.0561 -0.0516 0.0164 -0.0063 0.0233 0.0947 -0.0236 0.1369 -0.0840 -0.0747 33 O1 2py 0.0060 -0.0053 0.0457 -0.2991 0.1597 -0.2437 0.1062 -0.9686 0.3881 0.2975 34 O1 3d2- 0.0003 -0.0015 0.0003 -0.0014 0.0007 -0.0026 -0.0022 -0.0010 0.0020 0.0018 35 O1 3d1- 0.0000 0.0014 -0.0001 -0.0003 -0.0015 0.0016 -0.0040 0.0004 -0.0020 0.0056 36 O23 1s 0.0041 0.0131 0.0758 -0.0515 0.0312 -0.0755 -0.0827 0.0219 -0.0018 -0.0114 37 O23 1s 0.0035 -0.0327 -0.1284 0.3435 -0.1715 0.0117 0.0747 -0.0414 -0.0190 -0.0112 38 O23 2px -0.0615 0.0426 -0.0534 0.0085 -0.0019 -0.1322 -0.0596 -0.0906 -0.0748 -0.0155 39 O23 2px -0.0579 0.0415 -0.0682 -0.0735 0.0326 -0.1081 -0.0591 -0.1699 -0.1511 -0.0272 40 O23 2px -0.0018 0.0065 -0.0420 -0.2870 0.0070 1.5555 1.2525 0.5037 0.5571 0.3023 41 O23 2py 0.0152 -0.0280 -0.0696 -0.0902 0.0687 -0.0947 -0.1662 -0.0442 0.0291 -0.0992 42 O23 2py 0.0145 -0.0312 -0.0848 -0.1642 0.1070 -0.0264 -0.1929 -0.1097 0.0506 -0.1666 43 O23 2py 0.0068 -0.0012 0.0178 -0.9926 0.3298 2.3729 2.6058 -0.6028 -0.2146 0.9520 44 O23 2pz -0.0320 -0.0618 -0.0938 -0.0738 -0.0820 -0.0171 -0.0269 0.1074 0.0121 -0.0347 45 O23 2pz -0.0317 -0.0611 -0.0980 -0.1086 -0.0895 0.0011 -0.0418 0.1402 0.0260 -0.0462 46 O23 2pz 0.0010 -0.0339 -0.1012 -0.1121 -1.0098 0.0143 -0.3641 -1.0636 -0.1797 1.0531 47 O23 3d2- 0.0008 -0.0009 0.0042 0.0038 -0.0022 0.0019 0.0034 -0.0034 -0.0014 0.0019 48 O23 3d1- -0.0004 0.0019 0.0055 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 -0.0010 49 O23 3d0 -0.0005 0.0024 -0.0021 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0004 0.0047 50 O23 3d1+ -0.0003 -0.0006 0.0031 -0.0004 0.0002 -0.0013 0.0045 0.0008 -0.0047 -0.0052 51 O23 3d2+ -0.0001 -0.0012 -0.0021 -0.0038 0.0021 -0.0039 -0.0041 0.0019 -0.0026 0.0005 52 N12 1s -0.0016 -0.0031 -0.0204 -0.0105 0.0133 -0.0070 0.0028 0.0002 -0.0004 0.0093 53 N12 2px 0.0035 0.0174 0.0595 -0.0008 0.0421 -0.0209 0.0180 -0.0326 0.0239 0.1963 54 N12 2px 0.0040 0.0128 0.0991 0.0063 0.1318 -0.1632 -0.0243 -0.2034 0.0232 0.6213 55 N12 2py 0.0059 0.0183 0.1067 0.0196 -0.0053 0.0347 0.0330 -0.0042 -0.0009 -0.0211 56 N12 2py 0.0066 0.0369 0.2023 -0.0420 0.2124 0.1589 0.1616 -0.0727 0.0165 -0.0150 57 N12 2pz 0.0038 0.0107 0.0885 -0.0040 0.0260 0.0379 0.0287 0.0383 -0.0157 -0.1832 58 N12 2pz 0.0048 0.0344 0.1662 -0.0721 0.1760 0.1974 0.1408 0.1092 -0.0262 -0.5402 59 N3 2py -0.0001 -0.0057 0.0018 0.0094 -0.0345 0.0294 -0.0012 0.0151 -0.0034 -0.1363 60 N3 2py -0.0003 0.0074 0.0149 -0.0259 0.0088 0.2061 0.1028 0.1195 -0.0299 -0.4043 61 N45 1s -0.0032 0.0031 0.0008 -0.0274 -0.0047 -0.0037 0.0032 0.0164 0.0031 0.0068 62 N45 2px 0.0046 -0.0067 -0.0002 -0.0493 -0.0485 -0.0940 0.1491 0.0058 0.3026 -0.0504 63 N45 2px 0.0065 -0.0054 0.0093 -0.1643 -0.0868 -0.3122 0.4830 -0.0061 0.9608 -0.2457 64 N45 2py 0.0140 -0.0124 -0.0022 0.0454 -0.0026 0.0553 0.0863 -0.2741 -0.1936 -0.0507 65 N45 2py 0.0163 -0.0173 -0.0048 -0.0892 -0.0525 0.1793 0.3546 -0.8873 -0.6102 -0.2514 66 N45 2pz -0.0134 0.0082 0.0010 0.0025 -0.0171 -0.1460 0.2153 -0.1257 -0.0122 -0.1085 67 N45 2pz -0.0138 0.0190 0.0157 0.0213 0.0176 -0.2999 0.6453 -0.3843 -0.0058 -0.3421 68 N6 2py 0.0030 -0.0003 -0.0009 0.0632 0.0439 0.1236 -0.0848 -0.1562 0.1619 -0.0369 69 N6 2py 0.0023 -0.0038 -0.0102 0.0933 0.0621 0.4218 -0.2292 -0.4689 0.4976 -0.0980 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0092 0.0295 0.0337 0.0735 0.0803 0.1050 0.1454 0.1906 0.2291 0.2547 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0022 -0.0017 0.0139 -0.0101 -0.0034 0.0011 2 FE1 2py 0.0226 0.0076 0.0077 -0.0268 -0.0157 -0.0123 0.1011 -0.0737 -0.0248 0.0083 3 FE1 2py -0.0141 -0.0001 0.0138 -0.0321 -0.0265 -0.0042 0.0820 -0.0613 -0.0483 0.0204 4 FE1 2py 0.2622 -0.0057 -0.4324 0.7146 0.4999 0.2512 -1.2436 0.7539 0.7858 -0.5684 5 FE1 2py 1.6800 0.3890 -0.2884 0.2007 0.7822 -0.7432 0.5104 -0.2925 -0.6738 0.1749 6 FE1 3d2- -0.0161 -0.0120 -0.0328 0.0085 0.0002 0.0054 0.0310 -0.0330 -0.0296 -0.0828 7 FE1 3d2- -0.0244 -0.0121 -0.0590 0.0072 0.0040 -0.0127 -0.0045 0.0270 -0.0612 -0.1224 8 FE1 3d2- 0.1829 0.0755 0.9639 -0.2318 -0.2565 0.1681 -0.4117 -0.0472 0.5704 2.6498 9 FE1 3d1- 0.0208 0.0081 0.0011 -0.0043 0.0031 -0.0137 0.0468 -0.0072 -0.0332 0.0861 10 FE1 3d1- 0.0136 0.0093 0.0303 -0.0188 -0.0062 -0.0176 -0.0385 0.0389 0.0010 0.1042 11 FE1 3d1- -0.3539 -0.1045 -0.7027 0.1511 0.1637 0.0103 0.1025 0.3922 -0.5251 -1.9646 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 -0.0001 -0.0002 -0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 -0.0008 -0.0024 -0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 0.0013 -0.0026 0.0005 15 FE2 2py 0.0056 0.0002 0.0064 0.0077 -0.0047 0.0169 0.0058 0.0010 -0.0013 -0.0079 16 FE2 2py 0.0412 0.0012 0.0471 0.0566 -0.0350 0.1253 0.0432 0.0076 -0.0094 -0.0591 17 FE2 2py 0.0296 -0.0014 0.0138 0.0337 -0.0285 0.0711 0.0323 0.0152 -0.0248 -0.0322 18 FE2 2py -0.7529 -0.0196 -0.1776 -0.9603 0.2728 -1.5358 -0.5156 -0.3692 0.5380 0.5478 19 FE2 2py -0.0474 -0.0592 1.4484 -0.1185 -0.3384 0.3120 -0.4210 0.6108 0.0974 0.3326 20 FE2 3d2- -0.0139 -0.0054 0.0227 -0.0001 -0.0337 0.0323 -0.0424 -0.0729 -0.0343 0.0076 21 FE2 3d2- -0.0285 -0.0091 0.0231 -0.0214 -0.0383 0.0006 -0.0613 -0.0339 -0.0448 0.0351 22 FE2 3d2- 0.6280 0.1968 -0.7482 0.3408 1.0689 -0.6148 1.4482 1.7561 0.7044 -1.0119 23 FE2 3d1- -0.0152 -0.0002 -0.0124 -0.0130 0.0051 -0.0263 -0.0298 -0.0717 0.0026 0.0084 24 FE2 3d1- -0.0014 -0.0062 0.0336 0.0084 -0.0481 0.0623 -0.0024 -0.0552 -0.0253 -0.0188 25 FE2 3d1- 0.2637 0.1159 -0.2907 0.2716 0.8246 -0.3516 0.6551 1.3049 0.8805 -0.5231 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0004 0.0001 0.0012 -0.0017 -0.0009 -0.0005 0.0020 0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0004 -0.0017 0.0012 0.0008 0.0018 -0.0023 0.0009 29 H23 1s 0.0120 0.0061 0.0424 0.0326 0.0400 0.0146 -0.0053 -0.1553 0.2320 -0.0978 30 H23 1s -0.2071 0.0183 -0.0564 0.1091 0.1563 0.2302 0.0119 -2.0445 3.4073 -1.0954 31 O1 2py 0.0680 0.0624 0.0669 -0.0246 0.0421 0.0307 -0.0120 -0.0958 -0.0983 -0.0989 32 O1 2py 0.1073 0.1351 0.1660 -0.0963 0.1077 0.0710 -0.0780 -0.2114 -0.2700 -0.2501 33 O1 2py -1.1276 -0.9793 -0.9305 0.6149 -1.7324 0.2605 0.0415 -0.8081 -0.1751 -0.7398 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0038 -0.0094 0.0048 0.0065 -0.0112 -0.0054 -0.0093 35 O1 3d1- -0.0017 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 -0.0009 -0.0002 0.0064 36 O23 1s 0.0698 0.0162 0.0452 0.0151 0.0008 0.0357 0.0593 -0.0834 0.0289 -0.0544 37 O23 1s -0.1724 -0.0317 -0.2707 -0.1054 0.1696 -0.4550 -0.6856 0.7119 -0.3674 0.4613 38 O23 2px -0.0859 0.0985 -0.0383 -0.0685 0.1025 0.0421 -0.0229 0.0025 0.2546 0.0562 39 O23 2px -0.1605 0.2477 -0.1382 -0.1892 0.3411 0.1380 -0.0389 -0.0446 0.7969 0.1496 40 O23 2px 0.7482 -0.9930 0.3664 1.4466 -0.5943 -1.6159 0.3291 0.1204 2.0321 0.1903 41 O23 2py 0.0597 -0.0370 0.0896 0.0663 0.0492 -0.0748 -0.0425 -0.1697 0.2797 -0.0888 42 O23 2py 0.1081 -0.0866 0.1510 0.2056 0.1477 -0.2086 -0.1772 -0.4569 0.9172 -0.2278 43 O23 2py -1.8103 0.3105 -1.5450 -0.9872 -0.1557 1.5691 0.3493 -1.7075 2.6078 -1.2687 44 O23 2pz -0.0982 -0.0226 0.1439 -0.0287 -0.0854 0.0797 0.0033 0.1562 0.0595 -0.1473 45 O23 2pz -0.1291 -0.0368 0.3391 -0.1180 -0.2640 0.1653 -0.0044 0.3557 0.1479 -0.3628 46 O23 2pz 1.8781 0.2493 -3.3928 2.9940 2.8048 0.3829 0.8454 0.5878 -0.5894 -2.2477 47 O23 3d2- -0.0048 0.0026 -0.0018 -0.0016 0.0029 0.0081 0.0017 -0.0122 0.0199 -0.0052 48 O23 3d1- -0.0056 0.0029 0.0056 -0.0095 -0.0067 -0.0077 0.0046 0.0023 0.0018 0.0003 49 O23 3d0 0.0069 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0143 0.0136 -0.0009 0.0163 50 O23 3d1+ 0.0002 -0.0062 -0.0003 -0.0101 -0.0005 -0.0094 0.0108 0.0025 0.0014 -0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0074 -0.0005 0.0126 0.0053 -0.0071 -0.0199 -0.0083 52 N12 1s 0.0200 0.0068 0.0017 -0.0047 0.0096 -0.0231 0.0811 -0.0484 -0.0121 0.0181 53 N12 2px 0.0197 -0.2178 0.0680 -0.1702 0.1428 0.0193 -0.0234 0.0054 0.0110 -0.0887 54 N12 2px -0.0034 -0.6891 -0.0427 -0.6119 0.6365 0.0740 -0.4207 0.3824 -0.0576 -1.4120 55 N12 2py -0.2460 0.1027 0.0918 0.2227 0.0633 -0.0330 0.0418 0.0140 -0.0066 0.0052 56 N12 2py -0.7555 0.3106 0.1704 0.9666 0.2748 -0.0640 -0.4112 0.4784 0.0308 -0.1797 57 N12 2pz 0.0952 -0.0215 -0.1522 -0.1020 -0.1753 0.0880 -0.0208 -0.0168 0.1052 0.0692 58 N12 2pz 0.2650 -0.0733 -0.2533 -0.4716 -0.8771 0.5021 -0.8506 0.2144 0.6782 0.8099 59 N3 2py -0.0717 -0.1741 0.0038 0.0214 0.1340 0.1069 0.0374 -0.0063 -0.0249 0.0788 60 N3 2py -0.1750 -0.5213 0.1657 0.0606 0.4932 0.4973 0.1387 -0.1266 0.0116 1.1347 61 N45 1s 0.0201 0.0014 0.0519 0.0297 -0.0165 0.0694 -0.0010 0.0224 0.0190 0.0004 62 N45 2px 0.0038 0.0765 -0.0266 -0.0441 0.0966 0.0330 -0.0894 -0.0881 -0.0210 0.0300 63 N45 2px -0.2354 0.2585 0.0100 -0.4339 0.1576 -0.0205 -0.8778 -1.0300 -0.4155 0.4836 64 N45 2py 0.0414 -0.0273 0.0650 -0.0038 -0.0340 -0.0727 0.0202 0.0115 0.0064 0.0259 65 N45 2py -0.0229 -0.1284 0.1532 -0.2672 -0.0976 -0.7380 -0.0048 -0.0072 -0.0619 0.1647 66 N45 2pz 0.1005 0.0192 0.1938 -0.0096 -0.0066 -0.0022 -0.0345 0.0230 -0.0843 0.0005 67 N45 2pz 0.3989 0.0260 1.2672 0.0298 -0.5357 0.6479 -0.3888 -0.3140 -0.4339 0.2623 68 N6 2py 0.0153 0.0564 0.0346 -0.0724 0.0203 0.0270 0.0780 0.0753 0.0015 -0.0174 69 N6 2py 0.1533 0.2698 -0.0053 -0.2339 0.3043 0.0290 0.7250 0.8642 0.2697 -0.3492 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2676 0.3552 0.7104 0.7888 0.8499 0.9945 1.0868 1.1976 1.2135 1.2267 1 FE1 2py 0.0004 -0.0182 0.0042 -0.0162 0.0112 0.0021 0.0021 0.0047 0.0049 0.0002 2 FE1 2py 0.0031 -0.1334 0.0315 -0.1216 0.0840 0.0161 0.0161 0.0356 0.0377 0.0013 3 FE1 2py -0.0116 -0.1435 -0.0141 0.0713 -0.0310 -0.0101 -0.0064 -0.0169 -0.0310 -0.0016 4 FE1 2py 1.0144 2.2978 0.3410 -0.2695 -0.1455 0.1765 0.1344 -0.4233 0.2013 0.0229 5 FE1 2py -0.2406 1.1946 -0.3513 0.5378 -0.3487 -0.2251 0.0216 0.3936 -0.2338 -0.0255 6 FE1 3d2- -0.0511 0.0125 -0.0485 0.0052 -0.0689 -0.4346 0.2453 -0.1137 0.0801 0.0097 7 FE1 3d2- -0.0532 0.0185 0.1061 -0.1603 0.2245 0.9242 -0.5571 0.2202 -0.1637 -0.0196 8 FE1 3d2- 1.2866 -0.9165 0.2399 0.1561 -0.4030 -1.1801 0.7019 0.0961 -0.2625 -0.0455 9 FE1 3d1- -0.0236 0.0071 -0.0266 0.1951 0.0240 0.2762 -0.0912 -0.1908 0.1475 0.0216 10 FE1 3d1- -0.0045 0.0449 0.0950 -0.5758 0.0732 -0.5433 0.1568 0.3968 -0.3458 -0.0475 11 FE1 3d1- -0.5357 -2.2288 -0.4152 0.7598 -0.2889 0.7045 -0.3032 0.0510 0.2675 0.0447 12 FE1 4f3- 0.0002 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 -0.0015 -0.0016 -0.0008 0.0003 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 0.0010 0.0006 0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0125 -0.0190 -0.0033 0.0065 0.0067 0.0031 0.0053 0.0040 -0.0002 16 FE2 2py 0.1018 0.0936 -0.1439 -0.0248 0.0496 0.0514 0.0240 0.0412 0.0308 -0.0018 17 FE2 2py 0.0572 0.0613 0.0971 0.0171 -0.0371 -0.0301 -0.0410 -0.0431 -0.0186 0.0020 18 FE2 2py -0.6763 -2.0027 -0.4198 0.2033 0.0755 -0.0952 0.4413 -0.1292 0.1148 0.0185 19 FE2 2py -1.0742 -0.7446 0.6383 -0.1720 -0.3225 -0.1788 -0.2503 0.0677 -0.3444 -0.0200 20 FE2 3d2- -0.0407 0.0203 0.0262 -0.1727 -0.4052 0.2134 0.2335 0.0777 0.0397 0.0029 21 FE2 3d2- -0.0066 -0.0171 -0.2044 0.3575 1.0090 -0.4867 -0.5620 -0.2057 -0.0826 -0.0060 22 FE2 3d2- 1.0017 -0.0632 0.1301 -0.2064 -1.4946 0.3531 0.2047 0.4552 0.6034 0.0455 23 FE2 3d1- 0.0374 -0.0193 -0.2040 -0.1445 -0.2387 -0.1023 -0.3870 -0.1117 0.1073 0.0114 24 FE2 3d1- 0.0348 0.0550 0.6639 0.3707 0.4832 0.2052 0.9366 0.2735 -0.2845 -0.0315 25 FE2 3d1- -1.4961 -1.7879 -0.9973 -0.2601 -0.6692 0.1827 -0.2699 0.1324 0.6466 0.0599 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 -0.0002 0.0002 -0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 0.0016 0.0012 0.0025 0.0012 0.0033 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 -0.0004 0.0014 -0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0181 0.0031 -0.1446 -0.2404 0.1153 -0.0873 -0.4287 1.2566 -0.6529 -0.0770 30 H23 1s 1.0283 -0.3386 0.1640 0.3595 0.2665 0.5484 1.1842 -2.7491 1.6264 0.1899 31 O1 2py 0.0097 -0.0077 -0.0789 -0.1777 -0.0639 -0.0974 0.0464 -0.0022 -0.0369 0.0231 32 O1 2py -0.0386 -0.0217 0.0824 0.1808 0.0354 0.0751 -0.0802 -0.0204 -0.0139 -0.0449 33 O1 2py -0.1626 0.0223 -0.2046 -0.0956 0.9435 0.4700 -0.2041 -0.2998 0.1528 0.1810 34 O1 3d2- 0.0091 -0.0081 -0.0131 -0.0341 -0.0411 -0.0446 0.0096 0.0031 0.0084 0.0043 35 O1 3d1- 0.0046 0.0083 -0.0204 0.0050 -0.0298 0.0446 -0.0198 0.0029 0.0010 0.0162 36 O23 1s 0.1007 -0.0656 -0.0184 -0.0260 0.0095 -0.0518 -0.2147 0.1158 -0.0983 -0.0096 37 O23 1s -1.6323 0.9370 -0.2926 -0.3064 0.2136 0.0215 -0.0924 0.2875 -0.1843 -0.0144 38 O23 2px 0.0199 -0.0012 0.1171 0.2121 0.0776 0.1427 -0.0062 0.1467 -0.1192 0.0510 39 O23 2px 0.0698 0.0879 -0.0246 -0.0646 -0.0635 -0.0049 0.3492 -0.1651 0.2701 -0.0772 40 O23 2px 1.7411 -0.7711 0.2276 0.0866 -0.7912 -0.1904 0.7906 -0.6585 0.5289 0.3372 41 O23 2py 0.0622 -0.0400 0.0460 0.0156 -0.0035 0.0501 0.0907 0.2286 -0.2168 -0.0429 42 O23 2py 0.0423 0.0871 0.1181 0.2423 -0.0343 0.1420 0.4349 -0.2987 0.3571 0.0800 43 O23 2py 2.6827 -1.0798 0.0018 -0.0243 0.5396 0.6210 0.9655 -1.7838 1.3003 -0.0146 44 O23 2pz 0.1053 0.2416 -0.0860 0.0688 0.0247 -0.1767 -0.1471 -0.1399 0.0318 0.0071 45 O23 2pz 0.3170 0.8046 -0.0688 0.0311 -0.0621 -0.0371 -0.2512 -0.2233 0.2450 0.0263 46 O23 2pz 0.2794 1.0154 -0.7469 0.2798 -0.7768 0.9631 -0.2174 0.3452 0.4008 0.0380 47 O23 3d2- -0.0050 0.0054 -0.0371 -0.0655 -0.0109 -0.0513 -0.0729 0.1692 -0.0680 -0.0141 48 O23 3d1- -0.0037 -0.0063 0.0262 -0.0155 -0.0126 0.0617 0.0687 0.0754 -0.0424 -0.0211 49 O23 3d0 0.0141 -0.0073 0.0070 0.0234 0.0429 0.0376 -0.0254 -0.0969 0.0584 0.0063 50 O23 3d1+ -0.0070 -0.0132 0.0386 -0.0147 0.0269 -0.0156 0.0624 0.0408 -0.0294 0.0239 51 O23 3d2+ 0.0133 -0.0110 0.0066 -0.0013 -0.0404 -0.0211 0.0528 -0.0940 0.0483 -0.0007 52 N12 1s -0.0345 0.0867 0.0354 -0.1339 0.0744 0.0188 -0.0070 -0.0270 0.0204 0.0021 53 N12 2px -0.0559 0.0324 -0.1230 0.4403 -0.2360 0.0639 -0.0836 0.2422 0.0783 -0.2573 54 N12 2px -0.2867 0.0249 0.1016 -0.4717 0.2528 0.3762 -0.1554 -0.2415 0.1056 0.1577 55 N12 2py -0.0148 0.0674 -0.1475 0.5284 -0.3358 -0.0540 -0.0078 0.2345 -0.2067 0.1157 56 N12 2py 0.4544 -0.1429 0.3883 -1.1409 0.4510 0.2310 -0.0679 -0.1641 0.1630 -0.0607 57 N12 2pz -0.0755 0.1048 -0.1870 0.4936 -0.2361 -0.1913 0.0467 0.0808 -0.2434 -0.0108 58 N12 2pz 0.4779 0.5743 0.3773 -0.9560 0.4738 -0.0260 0.0398 -0.1964 0.1216 -0.0028 59 N3 2py 0.0406 0.0127 0.0330 -0.1145 0.0379 -0.0754 0.0617 -0.0878 -0.1313 -0.1242 60 N3 2py 0.4787 -0.0725 0.1087 -0.1659 0.0094 -0.2140 0.1054 0.1202 -0.0350 0.0427 61 N45 1s -0.0878 -0.0464 -0.1435 -0.0195 0.0469 0.0245 0.0286 0.0019 0.0184 0.0003 62 N45 2px -0.0530 0.0250 0.4792 0.0925 -0.0648 -0.2067 -0.2400 0.3711 0.5546 0.9906 63 N45 2px 0.1038 0.1777 -0.5052 0.0493 0.5515 -0.0325 0.1007 -0.4615 -0.5008 -0.7637 64 N45 2py -0.0596 -0.0406 0.5608 0.0777 -0.2023 -0.2584 -0.3208 0.0742 -0.0083 -0.5349 65 N45 2py 0.5212 -0.1387 -1.2476 -0.0866 0.4095 0.0368 0.0817 -0.1661 0.2075 0.4209 66 N45 2pz 0.1494 0.0198 -0.5360 0.0011 0.2202 0.0645 0.3533 0.5291 0.5316 0.0532 67 N45 2pz 0.1306 0.5684 1.1243 0.1081 -0.1112 -0.1403 -0.1401 -0.3364 -0.7221 -0.0707 68 N6 2py 0.0110 -0.0323 -0.1315 -0.0391 -0.0442 0.0516 0.0389 -0.2390 -0.5969 0.5293 69 N6 2py 0.1613 -0.2022 -0.1851 -0.0853 -0.2723 0.0466 -0.0416 0.2832 0.6197 -0.3892 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2586 1.2663 1.2905 1.3008 1.3144 1.3217 1.3381 1.4187 1.4622 2.2000 1 FE1 2py 0.0017 -0.0003 -0.0076 -0.0038 0.0011 0.0064 0.0055 -0.0381 0.0105 -0.0431 2 FE1 2py 0.0133 -0.0023 -0.0581 -0.0287 0.0082 0.0488 0.0420 -0.2931 0.0803 -0.3416 3 FE1 2py -0.0037 0.0024 0.0595 0.0442 -0.0117 -0.0649 -0.0195 0.2558 -0.0256 0.4216 4 FE1 2py -0.0996 -0.0091 -0.1922 -0.1776 0.0393 0.3393 -0.1072 -0.7295 -1.0444 -0.9949 5 FE1 2py 0.0607 0.0276 0.1009 -0.3128 0.1061 -0.2433 -0.1769 -0.0758 0.1656 -0.2849 6 FE1 3d2- -0.0520 -0.0077 -0.2556 -0.1069 0.0306 -0.0670 0.0786 -0.0010 -0.0284 -0.0226 7 FE1 3d2- 0.0891 0.0172 0.6307 0.3145 -0.0918 0.1251 -0.1815 0.2489 0.1402 0.1097 8 FE1 3d2- 0.3384 -0.0618 -1.0097 0.2569 -0.1681 0.3981 0.3829 -0.2731 0.4386 0.1718 9 FE1 3d1- -0.1875 -0.0073 -0.2238 -0.2727 0.1037 0.0722 0.1122 -0.0193 0.0489 -0.0551 10 FE1 3d1- 0.3969 0.0176 0.5376 0.6926 -0.2570 -0.2976 -0.2445 0.4007 -0.0374 0.2501 11 FE1 3d1- -0.3465 0.0267 0.4608 -0.5431 0.3053 -0.2036 0.1920 0.1124 0.6575 0.2717 12 FE1 4f3- -0.0002 0.0095 0.0003 -0.0006 -0.0014 0.0002 0.0007 0.0001 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0044 0.0011 0.0001 0.0047 -0.0016 0.0128 0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 -0.0040 -0.0032 0.0116 -0.0057 0.0103 15 FE2 2py 0.0010 0.0001 -0.0092 -0.0004 -0.0002 0.0058 0.0094 -0.0428 0.0125 0.1237 16 FE2 2py 0.0074 0.0009 -0.0710 -0.0033 -0.0015 0.0450 0.0728 -0.3344 0.0983 0.9978 17 FE2 2py 0.0016 0.0000 0.0617 -0.0087 0.0055 -0.0626 -0.0738 0.3196 -0.1578 -1.2568 18 FE2 2py 0.0043 -0.0129 0.0950 0.1366 -0.0433 0.1885 0.0983 -0.2191 1.2974 1.3039 19 FE2 2py -0.3057 0.0008 -0.2703 0.0373 -0.0203 -0.1428 0.1234 -0.1783 -0.0696 0.4025 20 FE2 3d2- -0.0194 0.0007 -0.0142 -0.0371 0.0220 -0.0502 0.0521 -0.0081 0.0441 0.0500 21 FE2 3d2- 0.0777 -0.0012 0.0678 0.0962 -0.0614 0.1117 -0.2005 0.1645 -0.2713 -0.1217 22 FE2 3d2- -0.0798 -0.0092 0.1671 -0.5968 0.3191 0.3084 0.3563 -0.4121 -0.1312 -0.5042 23 FE2 3d1- -0.0216 0.0016 0.0365 -0.0053 0.0033 -0.0662 -0.0231 0.0455 -0.0252 -0.0098 24 FE2 3d1- 0.0293 -0.0061 -0.1347 0.0442 -0.0211 0.2584 0.1220 -0.3387 0.3042 0.0306 25 FE2 3d1- -0.1613 0.0028 0.4597 -0.2054 0.1448 0.0755 0.0862 0.1517 0.6598 0.4065 26 FE2 4f3- -0.0004 0.0087 0.0000 0.0003 0.0008 0.0002 0.0001 0.0003 0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 -0.0061 0.0032 -0.0089 0.0162 0.0111 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 -0.0046 -0.0011 0.0139 -0.0058 -0.0031 29 H23 1s -0.0781 0.0062 -0.6679 -0.6099 0.2353 0.0108 0.4381 -0.3774 0.1569 -0.1661 30 H23 1s -0.0443 -0.0312 1.1220 1.1797 -0.5152 0.6721 -0.9264 -1.2779 0.2168 -0.4393 31 O1 2py -0.0001 -0.5994 0.0337 -0.0912 -0.0725 0.7512 -0.0235 0.1697 0.0093 0.0026 32 O1 2py 0.0052 0.8079 0.0074 0.1155 0.0935 -1.1968 0.0349 -0.1766 -0.0464 -0.0038 33 O1 2py -0.1061 -0.5632 0.3100 0.2842 -0.0144 0.2566 -0.4178 0.5335 -0.1538 0.0073 34 O1 3d2- 0.0135 0.0115 0.0055 0.0274 -0.0003 -0.0721 -0.0055 0.0013 -0.0131 -0.1702 35 O1 3d1- -0.0043 0.0026 0.0136 -0.0136 -0.0070 0.0087 0.0000 -0.0021 -0.0222 -0.3524 36 O23 1s 0.0397 0.0140 0.0828 0.0432 -0.0128 -0.1974 -0.0398 0.1119 -0.0040 0.3873 37 O23 1s -0.1892 0.0132 -0.2568 -0.2697 0.0828 -0.1182 -0.0158 0.3328 -0.0760 0.8090 38 O23 2px -0.0895 -0.9753 -0.0602 -0.1913 -0.0883 -0.8251 0.0714 0.4600 -0.1584 0.1185 39 O23 2px -0.0218 1.2805 -0.2760 0.0062 0.1662 1.4917 0.0474 -1.1565 0.3966 -0.3187 40 O23 2px 0.1437 -1.0059 0.0253 0.2348 0.1514 0.0899 0.0802 -0.6269 0.1653 -0.2068 41 O23 2py -0.1365 0.5605 -0.2088 -0.2483 0.2026 0.1869 0.0236 1.1646 -0.2578 0.2075 42 O23 2py -0.0489 -0.7626 -0.2430 -0.0784 -0.1176 0.0432 0.2099 -2.3987 0.6016 -0.5530 43 O23 2py 0.0120 0.5134 0.6487 0.7300 -0.4464 0.7379 -0.5549 0.0378 -0.0611 -0.3621 44 O23 2pz -0.1538 -0.0040 -0.0577 0.1608 -0.0443 -0.0794 0.2422 0.3740 1.3425 0.0212 45 O23 2pz 0.0792 -0.0014 -0.2597 -0.6549 0.1997 0.1354 -0.3818 -0.6969 -2.6144 -0.5033 46 O23 2pz -0.6656 0.0364 0.9215 -0.0511 0.2105 -0.1137 0.5192 0.2970 0.7333 -1.1883 47 O23 3d2- 0.0145 -0.0087 -0.0652 -0.0415 0.0041 -0.0094 0.0457 -0.1067 0.0228 -0.0712 48 O23 3d1- 0.0372 -0.0001 0.0804 0.0684 -0.0092 0.0044 -0.0156 0.0301 0.1683 -0.5028 49 O23 3d0 0.0117 -0.0016 0.0845 0.0721 -0.0298 0.0360 -0.0634 0.0873 -0.0323 0.1924 50 O23 3d1+ 0.0281 0.0033 0.0350 0.0397 -0.0377 -0.0073 -0.0017 0.0198 0.1208 0.0928 51 O23 3d2+ 0.0061 -0.0152 0.0487 0.0423 -0.0326 -0.0793 -0.0278 0.0628 -0.0290 -0.1544 52 N12 1s -0.0112 -0.0002 -0.0080 0.0154 -0.0051 -0.0196 0.0087 0.0191 -0.0147 0.0021 53 N12 2px 0.1958 -0.1989 -0.4824 0.8740 0.5929 0.1195 -0.1326 0.0340 -0.0636 -0.0198 54 N12 2px -0.1985 0.2179 0.7027 -0.6399 -0.4414 -0.2896 0.0016 0.0127 -0.2077 0.0062 55 N12 2py 0.1444 0.1081 -0.0225 -0.2960 -0.6207 0.0501 -0.7707 -0.0549 0.1694 0.0105 56 N12 2py -0.0443 -0.1092 0.2199 0.5703 0.3795 -0.1197 0.6924 0.2114 -0.2677 -0.0023 57 N12 2pz 0.0076 0.0229 0.8387 -0.1244 0.2783 0.0764 0.7080 -0.0589 -0.0846 -0.0013 58 N12 2pz 0.1324 -0.0322 -0.6998 0.4202 -0.3702 0.1736 -0.6613 0.0317 -0.2566 -0.0663 59 N3 2py -0.0941 -0.0714 0.2356 -0.2963 0.6689 -0.0792 -0.5300 -0.0718 0.1602 0.0226 60 N3 2py 0.1438 0.0667 -0.3682 0.3714 -0.5702 0.1914 0.5424 0.1085 0.0286 -0.0073 61 N45 1s 0.0130 0.0007 0.0130 0.0036 -0.0019 -0.0154 -0.0097 0.0202 0.0029 -0.0015 62 N45 2px 0.0433 0.0070 0.0913 -0.0198 0.2609 0.0757 -0.0569 0.0219 0.0237 0.0448 63 N45 2px 0.0542 0.0571 -0.0923 0.2317 -0.3526 -0.2432 -0.0499 0.1338 0.1026 0.1384 64 N45 2py -0.8566 -0.0023 0.0883 0.1527 -0.2060 0.0868 -0.0610 -0.1037 -0.0825 0.0637 65 N45 2py 0.8960 -0.0335 0.0103 -0.1496 0.1919 -0.1536 -0.0393 0.2782 0.0399 -0.0761 66 N45 2pz -0.7682 0.0075 0.2478 0.1680 -0.0635 -0.0282 -0.1536 0.0180 -0.0300 -0.0607 67 N45 2pz 0.5907 -0.0022 -0.4774 -0.1070 0.0165 -0.1286 0.1605 -0.1456 -0.2803 -0.0688 68 N6 2py -0.4068 0.0073 -0.1014 0.2729 0.0337 -0.0061 -0.0332 -0.0761 -0.0580 -0.0057 69 N6 2py 0.3524 0.0251 0.1410 -0.4379 0.0584 0.1215 0.0759 0.0303 -0.0744 -0.1610 Orbital 51 52 Energy 2.2401 2.2450 1 FE1 2py 0.0016 -0.0088 2 FE1 2py 0.0121 -0.0691 3 FE1 2py -0.0131 0.0789 4 FE1 2py -0.0704 0.1883 5 FE1 2py -0.0161 0.0431 6 FE1 3d2- -0.0046 0.0089 7 FE1 3d2- 0.0254 -0.0646 8 FE1 3d2- 0.0412 -0.1197 9 FE1 3d1- 0.0118 -0.0371 10 FE1 3d1- -0.0111 0.0367 11 FE1 3d1- 0.0786 -0.2467 12 FE1 4f3- -0.0060 -0.0020 13 FE1 4f2- 0.0034 -0.0102 14 FE1 4f1- 0.0017 -0.0054 15 FE2 2py 0.0074 -0.0227 16 FE2 2py 0.0596 -0.1828 17 FE2 2py -0.0728 0.2219 18 FE2 2py 0.0298 -0.0662 19 FE2 2py 0.0042 -0.0043 20 FE2 3d2- -0.0028 0.0071 21 FE2 3d2- 0.0162 -0.0484 22 FE2 3d2- 0.0248 -0.0841 23 FE2 3d1- -0.0090 0.0251 24 FE2 3d1- 0.0109 -0.0223 25 FE2 3d1- -0.0238 0.0895 26 FE2 4f3- -0.0047 -0.0014 27 FE2 4f2- -0.0032 0.0101 28 FE2 4f1- 0.0018 -0.0063 29 H23 1s -0.0057 0.0285 30 H23 1s 0.1062 -0.3368 31 O1 2py 0.0073 0.0132 32 O1 2py 0.0136 -0.0508 33 O1 2py -0.1409 0.0590 34 O1 3d2- 0.7042 -0.2900 35 O1 3d1- 0.0251 0.0256 36 O23 1s -0.3784 1.2033 37 O23 1s -0.5545 1.7595 38 O23 2px 0.0366 -0.0652 39 O23 2px -0.0338 0.1287 40 O23 2px -0.1248 -0.2791 41 O23 2py 0.0215 -0.1063 42 O23 2py -0.0353 0.1254 43 O23 2py 0.1716 -0.1610 44 O23 2pz 0.0057 -0.0156 45 O23 2pz -0.0281 0.0678 46 O23 2pz -0.0179 0.0298 47 O23 3d2- -0.3481 -0.8271 48 O23 3d1- -0.0299 -0.0336 49 O23 3d0 0.2092 -0.7048 50 O23 3d1+ 0.0556 0.0043 51 O23 3d2+ -0.8960 -0.4539 52 N12 1s 0.0004 -0.0012 53 N12 2px -0.0122 -0.0031 54 N12 2px 0.0293 0.0268 55 N12 2py 0.0136 -0.0211 56 N12 2py -0.0322 0.0345 57 N12 2pz 0.0097 -0.0328 58 N12 2pz -0.0435 0.1416 59 N3 2py -0.0031 -0.0138 60 N3 2py 0.0210 0.0124 61 N45 1s 0.0008 -0.0024 62 N45 2px -0.0104 -0.0161 63 N45 2px 0.0346 0.0261 64 N45 2py 0.0177 -0.0274 65 N45 2py -0.0338 0.0265 66 N45 2pz -0.0129 0.0413 67 N45 2pz 0.0252 -0.0855 68 N6 2py -0.0067 -0.0080 69 N6 2py 0.0215 0.0129 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 649 u2udud uuuu 0.451510 0.203862 650 u2uduu duuu 0.159968 0.025590 651 u2uduu uduu -0.123974 0.015370 653 u2uduu uudu -0.403770 0.163030 656 u2uduu uuud 0.341655 0.116728 836 u2uudd uuuu 0.159859 0.025555 837 u2uudu duuu 0.057232 0.003275 840 u2uudu uudu -0.143363 0.020553 843 u2uudu uuud 0.121303 0.014714 1280 u2uuud duuu 0.131458 0.017281 1281 u2uuud uduu -0.101884 0.010380 1282 u2uuuu dduu -0.055758 0.003109 1285 u2uuud uudu -0.331452 0.109861 1286 u2uuuu dudu -0.181613 0.032983 1287 u2uuuu uddu 0.153167 0.023460 1296 u2uuud uuud 0.280461 0.078658 1297 u2uuuu duud 0.153167 0.023460 1298 u2uuuu udud -0.129787 0.016845 1300 u2uuuu uudd -0.279583 0.078166 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.19 17.91 Integral section 0.00 0.00 Orbital transfm. 1.46 2.14 3-part. density 237.49 241.51 Integral section 0.90 1.66 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .47E+08 .24E+07 CPU sec: 1854.2 1732.2 3586.3 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .13E+06 .87E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .51E+06 .79E+04 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .29E+08 .30E+08 CPU sec: 1857.4 1623.5 3480.9 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .14E+07 .17E+07 CPU sec: 3.1 2.2 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .35E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .35E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .16E+07 .13E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 2.1 1.5 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3715.0 3358.1 7073.1 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917518 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000560-0.049765-0.003459-0.184643-0.137243-0.106662-0.190168-0.773435-1.444816 0.013362 2 0.000545-0.050067-0.003529-0.184243-0.137597-0.107055-0.190353-0.773760-1.446060 0.003290 3 0.000541-0.050047-0.003531-0.184262-0.137535-0.107062-0.190349-0.773694-1.445938 0.001006 4 0.000543-0.050024-0.003530-0.184293-0.137530-0.107066-0.190338-0.773680-1.445918 0.000218 5 0.000544-0.050012-0.003529-0.184309-0.137531-0.107067-0.190332-0.773676-1.445913 0.000449 6 0.000543-0.050023-0.003529-0.184295-0.137532-0.107066-0.190337-0.773680-1.445919 0.000032 7 0.000543-0.050023-0.003529-0.184295-0.137532-0.107066-0.190337-0.773681-1.445919 0.000019 8 0.000543-0.050022-0.003529-0.184295-0.137532-0.107066-0.190337-0.773680-1.445919 0.000002 9 0.000543-0.050022-0.003529-0.184295-0.137532-0.107066-0.190337-0.773680-1.445919 0.000001 10 0.000543-0.050022-0.003529-0.184295-0.137532-0.107066-0.190337-0.773680-1.445919 0.000001 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00026685 0.00027609 0.00054294 VJTIP 0.00002739 0.00001848 0.00004586 VJTIM -0.01481336 -0.03525484 -0.05006820 ATVX -0.00277101 -0.00075843 -0.00352943 AIVX -0.10469447 -0.07960087 -0.18429534 VJAIP -0.04095729 -0.03390017 -0.07485746 VJAIM -0.03416845 -0.02850587 -0.06267432 BVATP -0.01571403 -0.00564541 -0.02135944 BVATM -0.03392319 -0.05178302 -0.08570621 BJATP -0.05720196 -0.03129609 -0.08849805 BJATM -0.06665020 -0.03518865 -0.10183885 BJAIP -0.31619505 -0.18693487 -0.50312992 BJAIM -0.12561167 -0.14493889 -0.27055056 Summed: -0.81240645 -0.63351255 -1.44591900 Reference energy: -303.6166834630 E2 (Non-variational): -1.4459190004 Shift correction: -0.0251349967 E2 (Variational): -1.4710539971 Total energy: -305.0877374601 Residual norm: 0.0000000131 Reference weight: 0.73314 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1105950849 One Inactive Excited: -0.3740893102 Two Inactive Excited: -0.9612346053 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.23195083 -0.00000067 -0.00000078 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.22594869 0.00000032 0.00000100 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.18674741 -0.00000488 -0.00000514 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.17800497 0.00000255 0.00000320 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.16991174 -0.00001199 -0.00001373 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.16775041 -0.00000179 -0.00000254 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.15399276 0.00000218 0.00000285 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.14573871 -0.00000091 -0.00000079 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.14148386 0.00000172 0.00000136 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.13797599 0.00000316 0.00000255 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.13227800 0.00000307 0.00000220 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.12293867 -0.00001024 -0.00000961 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.12148314 0.00002125 0.00001630 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.11612569 0.00000109 0.00000185 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.11015967 0.00003472 0.00002329 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.10867208 0.00004013 0.00002688 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.10736532 0.00003435 0.00002087 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.10638622 -0.00000224 -0.00000170 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.09957610 -0.00000410 -0.00000172 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.09740347 0.00000120 0.00000092 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.09622949 -0.00000683 -0.00000408 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.09541199 -0.00000447 -0.00000248 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.08879600 0.00000384 0.00000217 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.08770745 -0.00000137 -0.00000083 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.08694842 0.00000629 0.00000303 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.08403595 0.00000064 0.00000026 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.08252628 -0.00000372 -0.00000170 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.08074737 0.00000298 0.00000163 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.07903834 0.00000397 0.00000227 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.07760107 0.00000370 0.00000206 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.06705854 -0.00000815 -0.00000386 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.06467368 0.00000266 0.00000130 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.06358997 -0.00001847 -0.00000685 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.05652939 -0.00000168 -0.00000067 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.05529342 0.00001669 0.00000453 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.05412070 -0.00000897 -0.00000226 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.04988008 0.00000883 0.00000226 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.04474000 0.00002853 0.00000650 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.04340171 -0.00005182 -0.00001214 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.04221654 0.00000136 0.00000082 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.04000457 0.00000484 0.00000121 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.03950240 0.00000625 0.00000068 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.03885821 0.00000568 0.00000252 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.03774305 -0.00008708 -0.00001745 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.03700850 0.00007258 0.00001420 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.03634587 0.00000644 0.00000260 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.03556123 0.00003829 0.00000818 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.03438653 -0.00003022 -0.00000597 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.03403185 0.00000652 0.00000189 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.03330589 0.00000061 0.00000032 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.03122971 -0.00002689 -0.00000472 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.02936821 0.00002407 0.00000389 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.02919683 -0.00001214 -0.00000141 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.02587570 -0.00001461 -0.00000202 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.02412682 -0.00002447 -0.00000304 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.02280861 0.00000848 0.00000080 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.02098778 -0.00002731 -0.00000303 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.02042482 -0.00001327 -0.00000152 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.02024419 -0.00000741 -0.00000051 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.01909436 0.00002799 0.00000306 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.01801739 -0.00000272 -0.00000058 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.01720019 0.00003074 0.00000289 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.01476207 0.00000600 0.00000084 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.01020516 -0.00000084 -0.00000019 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.00767089 -0.00000587 -0.00000033 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.00668445 -0.00000194 -0.00000008 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.00106940 0.00000121 0.00000001 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.00041250 -0.00000056 -0.00000001 0.00000000 VJTU 1 Mu1.0069 In1.007 0.00727478 0.00000572 -0.00000028 0.00000000 VJTU 1 Mu1.0070 In1.007 0.01029698 -0.00000368 0.00000016 0.00000000 VJTU 1 Mu1.0071 In1.007 0.01412991 -0.00000021 0.00000015 0.00000000 VJTU 1 Mu1.0072 In1.007 0.01929255 0.00000069 -0.00000024 0.00000000 VJTU 1 Mu1.0073 In1.007 0.02180406 -0.00000165 0.00000008 0.00000000 VJTU 1 Mu1.0074 In1.007 0.02382733 0.00000447 -0.00000084 0.00000000 VJTU 1 Mu1.0075 In1.007 0.02408916 -0.00001247 0.00000209 0.00000000 VJTU 1 Mu1.0076 In1.007 0.02727193 -0.00001808 0.00000343 0.00000000 VJTU 1 Mu1.0077 In1.007 0.02805813 0.00002407 -0.00000443 0.00000000 VJTU 1 Mu1.0078 In1.007 0.02830524 0.00001082 -0.00000210 0.00000000 VJTU 1 Mu1.0079 In1.007 0.02869721 0.00002831 -0.00000529 0.00000000 VJTU 1 Mu1.0080 In1.007 0.02993612 -0.00000020 0.00000014 0.00000000 VJTU 1 Mu1.0081 In1.007 0.03106748 0.00001153 -0.00000166 0.00000000 VJTU 1 Mu1.0082 In1.007 0.03721413 0.00000385 -0.00000088 0.00000000 VJTU 1 Mu1.0083 In1.007 0.04166545 -0.00002296 0.00000685 0.00000000 VJTU 1 Mu1.0084 In1.007 0.04314608 -0.00000704 0.00000131 0.00000000 VJTU 1 Mu1.0085 In1.007 0.04613177 -0.00000428 0.00000083 0.00000000 VJTU 1 Mu1.0086 In1.007 0.04704751 0.00002634 -0.00000662 0.00000000 VJTU 1 Mu1.0087 In1.007 0.04722954 0.00000415 0.00000161 0.00000000 VJTU 1 Mu1.0088 In1.007 0.04767224 0.00006151 -0.00002527 0.00000000 VJTU 1 Mu1.0089 In1.007 0.04836244 0.00001219 -0.00000673 0.00000000 VJTU 1 Mu1.0090 In1.007 0.05153965 -0.00007593 0.00003158 0.00000000 VJTU 1 Mu1.0091 In1.007 0.05228089 0.00002945 -0.00001286 0.00000000 VJTU 1 Mu1.0092 In1.007 0.05496089 0.00000282 -0.00000236 0.00000000 VJTU 1 Mu1.0093 In1.007 0.05658197 -0.00002261 0.00000830 0.00000000 VJTU 1 Mu1.0094 In1.007 0.06179410 0.00002378 -0.00000838 0.00000000 VJTU 1 Mu1.0095 In1.007 0.06640539 0.00000887 -0.00000234 0.00000000 VJTU 1 Mu1.0096 In1.007 0.06922286 -0.00002508 0.00001186 0.00000000 VJTU 1 Mu1.0097 In1.007 0.07259399 -0.00001510 0.00000672 0.00000000 VJTU 1 Mu1.0098 In1.007 0.07911017 -0.00000451 0.00000268 0.00000000 VJTU 1 Mu1.0099 In1.007 0.09195095 0.00000018 -0.00000338 0.00000000 VJTU 1 Mu1.0100 In1.007 0.09260604 -0.00003313 0.00002100 0.00000000 VJTU 1 Mu1.0101 In1.007 0.09478923 -0.00002604 0.00001375 0.00000000 VJTU 1 Mu1.0102 In1.007 0.09667995 -0.00004911 0.00002850 0.00000000 VJTU 1 Mu1.0103 In1.007 0.09725384 0.00004181 -0.00002427 0.00000000 VJTU 1 Mu1.0104 In1.007 0.09783865 0.00001630 -0.00000876 0.00000000 VJTU 1 Mu1.0105 In1.007 0.09873339 -0.00004296 0.00002875 0.00000000 VJTU 1 Mu1.0106 In1.007 0.09899810 -0.00002064 0.00001412 0.00000000 VJTU 1 Mu1.0107 In1.007 0.09988174 -0.00006688 0.00003737 0.00000000 VJTU 1 Mu1.0108 In1.007 0.10111545 0.00003915 -0.00002269 0.00000000 VJTU 1 Mu1.0109 In1.007 0.10466522 -0.00003113 0.00001986 0.00000000 VJTU 1 Mu1.0110 In1.007 0.11232873 -0.00001261 0.00000821 0.00000000 VJTU 1 Mu1.0111 In1.007 0.11451940 -0.00000057 -0.00000301 0.00000000 VJTU 1 Mu1.0112 In1.007 0.12270631 -0.00001860 0.00001372 0.00000000 VJTU 1 Mu1.0113 In1.007 0.12464973 -0.00001349 0.00000918 0.00000000 VJTU 1 Mu1.0114 In1.007 0.13014984 -0.00000212 0.00000253 0.00000000 VJTU 1 Mu1.0115 In1.007 0.13096653 0.00001052 -0.00000993 0.00000000 VJTU 1 Mu1.0116 In1.007 0.13257209 0.00002745 -0.00002279 0.00000000 VJTU 1 Mu1.0117 In1.007 0.13340940 -0.00000138 0.00000040 0.00000000 VJTU 1 Mu1.0118 In1.007 0.13702844 0.00000029 0.00000011 0.00000000 VJTU 1 Mu1.0119 In1.007 0.14131214 0.00000371 -0.00000233 0.00000000 VJTU 1 Mu1.0120 In1.007 0.14608859 -0.00000547 0.00000560 0.00000000 VJTU 1 Mu1.0121 In1.007 0.15619845 -0.00000163 0.00000247 0.00000000 VJTU 1 Mu1.0122 In1.007 0.16307977 0.00000610 -0.00000385 0.00000000 VJTU 1 Mu1.0123 In1.007 0.16537377 0.00001679 -0.00000646 0.00000000 VJTU 1 Mu1.0124 In1.007 0.16818089 -0.00000827 0.00000956 0.00000000 VJTU 1 Mu1.0125 In1.007 0.16934990 0.00000278 -0.00000326 0.00000000 VJTU 1 Mu1.0126 In1.007 0.17761185 -0.00000263 0.00000153 0.00000000 VJTU 1 Mu1.0127 In1.007 0.17896521 -0.00000485 0.00000553 0.00000000 VJTU 1 Mu1.0128 In1.007 0.18591193 -0.00000070 -0.00000011 0.00000000 VJTU 1 Mu1.0129 In1.007 0.18729921 0.00000889 -0.00000490 0.00000000 VJTU 1 Mu1.0130 In1.007 0.18979899 0.00000205 -0.00000209 0.00000000 VJTU 1 Mu1.0131 In1.007 0.19143864 0.00000600 -0.00000754 0.00000000 VJTU 1 Mu1.0132 In1.007 0.19574921 0.00000188 -0.00000340 0.00000000 VJTU 1 Mu1.0133 In1.007 0.19823232 -0.00000284 0.00000266 0.00000000 VJTU 1 Mu1.0134 In1.007 0.20130233 -0.00000351 0.00000489 0.00000000 VJTU 1 Mu1.0135 In1.007 0.20363220 -0.00001044 0.00001404 0.00000000 VJTU 1 Mu1.0136 In1.007 0.20639839 0.00000453 -0.00000492 0.00000000 VJTU 1 Mu1.0137 In1.007 0.21038136 -0.00003398 0.00004290 0.00000000 VJTU 1 Mu1.0138 In1.007 0.21085506 -0.00002133 0.00002733 0.00000000 VJTU 1 Mu1.0139 In1.007 0.21091273 -0.00001979 0.00002439 0.00000000 VJTU 1 Mu1.0140 In1.007 0.21162615 0.00001113 -0.00001174 0.00000000 VJTU 1 Mu1.0141 In1.007 0.21206913 -0.00001382 0.00001175 0.00000000 VJTU 1 Mu1.0142 In1.007 0.21237977 0.00000815 -0.00001896 0.00000000 VJTU 1 Mu1.0143 In1.007 0.21274254 -0.00000233 -0.00000273 0.00000000 VJTU 1 Mu1.0144 In1.007 0.21293473 -0.00000987 0.00001013 0.00000000 VJTU 1 Mu1.0145 In1.007 0.21425729 0.00000607 -0.00000122 0.00000000 VJTU 1 Mu1.0146 In1.007 0.21483097 -0.00000404 0.00000315 0.00000000 VJTU 1 Mu1.0147 In1.007 0.21567786 0.00000583 -0.00000694 0.00000000 VJTU 1 Mu1.0148 In1.007 0.21609868 -0.00000831 0.00000691 0.00000000 VJTU 1 Mu1.0149 In1.007 0.21785892 0.00000091 -0.00000118 0.00000000 VJTU 1 Mu1.0150 In1.007 0.21833641 0.00001295 -0.00001458 0.00000000 VJTU 1 Mu1.0151 In1.007 0.22106240 -0.00000824 0.00001014 0.00000000 VJTU 1 Mu1.0152 In1.007 0.22144026 -0.00000615 0.00000662 0.00000000 VJTU 1 Mu1.0153 In1.007 0.22293908 0.00000164 -0.00000156 0.00000000 VJTU 1 Mu1.0154 In1.007 0.22410705 0.00000241 -0.00000283 0.00000000 VJTU 1 Mu1.0155 In1.007 0.22718913 -0.00000264 0.00000139 0.00000000 VJTU 1 Mu1.0156 In1.007 0.22817733 0.00000555 -0.00000546 0.00000000 VJTU 1 Mu1.0157 In1.007 0.22992099 -0.00000321 0.00000427 0.00000000 VJTU 1 Mu1.0158 In1.007 0.23398194 -0.00000096 -0.00000053 0.00000000 VJTU 1 Mu1.0159 In1.007 0.23562594 -0.00002107 0.00002796 0.00000000 VJTU 1 Mu1.0160 In1.007 0.24026209 0.00001456 -0.00001953 0.00000000 VJTU 1 Mu1.0161 In1.007 0.24129832 0.00000506 -0.00000591 0.00000000 VJTU 1 Mu1.0162 In1.007 0.24366265 -0.00001675 0.00002455 0.00000000 VJTU 1 Mu1.0163 In1.007 0.24517045 0.00000116 -0.00000260 0.00000000 VJTU 1 Mu1.0164 In1.007 0.24827271 0.00001703 -0.00002482 0.00000000 VJTU 1 Mu1.0165 In1.007 0.24909202 0.00000176 -0.00000248 0.00000000 VJTU 1 Mu1.0166 In1.007 0.25221677 0.00000010 -0.00000229 0.00000000 VJTU 1 Mu1.0167 In1.007 0.25430959 0.00005360 -0.00006782 0.00000000 VJTU 1 Mu1.0168 In1.007 0.25697669 -0.00006530 0.00009092 -0.00000001 VJTU 1 Mu1.0169 In1.007 0.25803560 0.00005934 -0.00008673 -0.00000001 VJTU 1 Mu1.0170 In1.007 0.25879415 0.00007669 -0.00010808 -0.00000001 VJTU 1 Mu1.0171 In1.007 0.25889535 -0.00020944 0.00028736 -0.00000006 VJTU 1 Mu1.0172 In1.007 0.26013770 0.00006586 -0.00006328 0.00000000 VJTU 1 Mu1.0173 In1.007 0.26036051 -0.00005651 0.00008898 -0.00000001 VJTU 1 Mu1.0174 In1.007 0.26098895 -0.00002426 0.00005317 0.00000000 VJTU 1 Mu1.0175 In1.007 0.26132096 0.00004472 -0.00006231 0.00000000 VJTU 1 Mu1.0176 In1.007 0.26186308 -0.00002702 0.00000618 0.00000000 VJTU 1 Mu1.0177 In1.007 0.26251309 0.00001206 -0.00002814 0.00000000 VJTU 1 Mu1.0178 In1.007 0.26358800 0.00001289 -0.00001892 0.00000000 VJTU 1 Mu1.0179 In1.007 0.26447507 0.00000793 -0.00000847 0.00000000 VJTU 1 Mu1.0180 In1.007 0.26501478 -0.00002109 0.00002897 0.00000000 VJTU 1 Mu1.0181 In1.007 0.26644624 0.00002029 -0.00003163 0.00000000 VJTU 1 Mu1.0182 In1.007 0.26689699 0.00000303 0.00000036 0.00000000 VJTU 1 Mu1.0183 In1.007 0.26753921 -0.00001781 0.00002280 0.00000000 VJTU 1 Mu1.0184 In1.007 0.26801334 -0.00000345 0.00000745 0.00000000 VJTU 1 Mu1.0185 In1.007 0.26947194 0.00001195 -0.00002007 0.00000000 VJTU 1 Mu1.0186 In1.007 0.27019053 0.00000016 -0.00000345 0.00000000 VJTU 1 Mu1.0187 In1.007 0.27208553 -0.00000627 0.00000334 0.00000000 VJTU 1 Mu1.0188 In1.007 0.27504060 0.00000166 -0.00000291 0.00000000 VJTU 1 Mu1.0189 In1.007 0.27708356 0.00001145 -0.00001571 0.00000000 VJTU 1 Mu1.0190 In1.007 0.27732124 -0.00001903 0.00002798 0.00000000 VJTU 1 Mu1.0191 In1.007 0.27769537 0.00004018 -0.00005341 0.00000000 VJTU 1 Mu1.0192 In1.007 0.27848522 -0.00000818 0.00001316 0.00000000 VJTU 1 Mu1.0193 In1.007 0.27939397 0.00001597 -0.00001985 0.00000000 VJTU 1 Mu1.0194 In1.007 0.28087333 0.00001677 -0.00002353 0.00000000 VJTU 1 Mu1.0195 In1.007 0.28119569 -0.00011331 0.00015164 -0.00000002 VJTU 1 Mu1.0196 In1.007 0.28154754 -0.00008140 0.00010337 -0.00000001 VJTU 1 Mu1.0197 In1.007 0.28286124 -0.00013341 0.00018200 -0.00000002 VJTU 1 Mu1.0198 In1.007 0.28334918 -0.00003731 0.00004334 0.00000000 VJTU 1 Mu1.0199 In1.007 0.28412934 -0.00011395 0.00015397 -0.00000002 VJTU 1 Mu1.0200 In1.007 0.28518048 -0.00001584 0.00001988 0.00000000 VJTU 1 Mu1.0201 In1.007 0.28521238 -0.00005275 0.00007101 0.00000000 VJTU 1 Mu1.0202 In1.007 0.28707914 -0.00000229 0.00000483 0.00000000 VJTU 1 Mu1.0203 In1.007 0.28782699 -0.00000787 0.00001068 0.00000000 VJTU 1 Mu1.0204 In1.007 0.28830285 -0.00000090 0.00000354 0.00000000 VJTU 1 Mu1.0205 In1.007 0.28990439 0.00000233 -0.00000185 0.00000000 VJTU 1 Mu1.0206 In1.007 0.29217718 -0.00001450 0.00002044 0.00000000 VJTU 1 Mu1.0207 In1.007 0.29294751 0.00000376 -0.00000707 0.00000000 VJTU 1 Mu1.0208 In1.007 0.29353254 0.00000032 -0.00000252 0.00000000 VJTU 1 Mu1.0209 In1.007 0.29710936 -0.00001316 0.00001941 0.00000000 VJTU 1 Mu1.0210 In1.007 0.29778965 0.00001663 -0.00002424 0.00000000 VJTU 1 Mu1.0211 In1.007 0.29838964 0.00002527 -0.00003517 0.00000000 VJTU 1 Mu1.0212 In1.007 0.29926832 0.00000804 -0.00001249 0.00000000 VJTU 1 Mu1.0213 In1.007 0.29984070 -0.00002617 0.00003881 0.00000000 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0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.013 0.25352715 0.00004884 -0.00006686 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.014 -0.19680012 -0.00000075 -0.00001797 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.014 -0.17723970 0.00000428 0.00003148 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.15600674 -0.00000059 0.00002787 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.014 -0.14496292 0.00002925 0.00000381 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.014 -0.09360764 0.00002366 0.00000919 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.014 -0.08490872 0.00001071 -0.00000277 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.04873686 -0.00002221 -0.00000709 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 -0.02130958 -0.00001603 -0.00000204 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.014 0.14576792 -0.00000437 0.00000726 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 0.17641552 0.00001647 -0.00001153 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.22807100 0.00011484 -0.00013109 -0.00000002 VJTIP 2 Mu2.0012 In2.003 In1.014 0.22889244 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In2.003 In1.015 -0.06726289 0.00003493 0.00000853 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.015 -0.03983560 -0.00001344 -0.00000277 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.015 0.12724189 -0.00000467 0.00000435 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.015 0.15788950 -0.00001898 0.00001347 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.015 0.20954497 -0.00011564 0.00014416 -0.00000002 VJTIP 2 Mu2.0012 In2.003 In1.015 0.21036641 -0.00000665 0.00000685 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.015 0.21140575 -0.00031095 0.00037051 -0.00000012 VJTIP 2 Mu2.0014 In2.003 In1.015 0.25815998 0.00074903 -0.00101982 -0.00000076 VJTIP 2 Mu2.0015 In2.003 In1.015 0.25897663 -0.00015255 0.00020516 -0.00000003 VJTIP 2 Mu2.0016 In2.003 In1.015 0.25997361 0.00083047 -0.00113399 -0.00000094 VJTIP 2 Mu2.0017 In2.003 In1.015 0.27740176 -0.00026043 0.00034980 -0.00000009 VJTIP 2 Mu2.0018 In2.003 In1.015 0.27869737 -0.00084077 0.00113781 -0.00000096 VJTIP 2 Mu2.0019 In2.003 In1.015 0.28236089 -0.00000534 0.00000643 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.23997426 -0.00000224 -0.00000652 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.22041384 0.00001210 0.00001634 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.19918088 0.00001027 0.00000603 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.18813706 0.00003267 0.00004820 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.13678177 0.00000813 0.00001182 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.12808285 -0.00001082 -0.00000232 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.09191100 -0.00001541 -0.00001076 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.06448371 -0.00001196 -0.00000436 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 0.10259378 -0.00000151 0.00000828 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 0.13324138 0.00002132 -0.00001979 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 0.18489686 0.00017446 -0.00019253 -0.00000003 VJTIP 2 Mu2.0012 In2.003 In1.016 0.18571830 0.00004910 -0.00005605 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.18675763 0.00004035 -0.00004510 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.23351186 -0.00052329 0.00066390 -0.00000035 VJTIP 2 Mu2.0015 In2.003 In1.016 0.23432852 -0.00026354 0.00031952 -0.00000008 VJTIP 2 Mu2.0016 In2.003 In1.016 0.23532550 0.00003285 -0.00004162 0.00000000 VJTIP 2 Mu2.0017 In2.003 In1.016 0.25275364 0.00014662 -0.00019227 -0.00000003 VJTIP 2 Mu2.0018 In2.003 In1.016 0.25404925 0.00034850 -0.00047630 -0.00000017 VJTIP 2 Mu2.0019 In2.003 In1.016 0.25771277 0.00016841 -0.00024456 -0.00000004 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.26925562 0.00000481 0.00000465 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.24969520 -0.00001877 -0.00002420 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.22846224 -0.00001629 0.00000070 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.21741842 0.00000062 -0.00002386 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.017 -0.16606314 0.00001712 0.00000481 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.017 -0.15736422 0.00002561 0.00000802 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.017 -0.12119237 0.00000444 0.00001165 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.017 -0.09376508 -0.00000767 -0.00000561 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.017 0.07331242 -0.00000690 0.00000337 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.017 0.10396002 -0.00000104 0.00000174 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.017 0.15561550 0.00004265 -0.00005057 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.017 0.15643694 -0.00001640 0.00001169 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.017 0.15747627 -0.00021132 0.00021510 -0.00000005 VJTIP 2 Mu2.0014 In2.003 In1.017 0.20423050 0.00027061 -0.00031170 -0.00000008 VJTIP 2 Mu2.0015 In2.003 In1.017 0.20504715 -0.00029851 0.00035809 -0.00000011 VJTIP 2 Mu2.0016 In2.003 In1.017 0.20604414 0.00043753 -0.00054480 -0.00000024 VJTIP 2 Mu2.0017 In2.003 In1.017 0.22347228 -0.00012383 0.00015508 -0.00000002 VJTIP 2 Mu2.0018 In2.003 In1.017 0.22476789 -0.00042869 0.00054625 -0.00000023 VJTIP 2 Mu2.0019 In2.003 In1.017 0.22843141 0.00003068 -0.00004730 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.017 0.27310398 -0.00019245 0.00030156 -0.00000006 VJTIP 2 Mu2.0021 In2.003 In1.017 0.27423582 0.00000200 0.00001079 0.00000000 VJTIP 2 Mu2.0022 In2.003 In1.017 0.29557593 -0.00003098 0.00004776 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.007 -0.05360522 -0.00002731 -0.00001155 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 -0.03404480 0.00000701 0.00000076 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 -0.01281184 0.00003561 0.00000346 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 -0.00176802 -0.00003232 -0.00000039 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.04958726 -0.00001542 0.00000553 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.05828618 -0.00002660 0.00001368 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.09445803 0.00003769 -0.00002976 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.12188532 -0.00002310 0.00002822 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.28896282 -0.00001693 0.00002418 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 -0.07038297 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In2.004 In1.009 -0.53317732 0.00000777 -0.00000711 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.009 -0.52447840 0.00004156 0.00004920 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.009 -0.48830654 -0.00005643 -0.00004920 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.009 -0.46087926 0.00002167 0.00007416 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.009 -0.29380176 0.00001900 0.00001234 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.009 -0.26315416 0.00000443 0.00000508 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.009 -0.21149868 0.00004764 0.00012326 0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.009 -0.21067724 -0.00009833 -0.00012577 0.00000001 VJTIP 2 Mu2.0013 In2.004 In1.009 -0.20963791 0.00007116 0.00007683 0.00000001 VJTIP 2 Mu2.0014 In2.004 In1.009 -0.16288368 0.00035600 0.00036548 0.00000013 VJTIP 2 Mu2.0015 In2.004 In1.009 -0.16206702 0.00044244 0.00044825 0.00000020 VJTIP 2 Mu2.0016 In2.004 In1.009 -0.16107004 -0.00035455 -0.00033983 0.00000012 VJTIP 2 Mu2.0017 In2.004 In1.009 -0.14364190 0.00010629 0.00007976 0.00000001 VJTIP 2 Mu2.0018 In2.004 In1.009 -0.14234629 -0.00003958 -0.00001805 0.00000000 VJTIP 2 Mu2.0019 In2.004 In1.009 -0.13868277 0.00001501 0.00002519 0.00000000 VJTIP 2 Mu2.0020 In2.004 In1.009 -0.09401020 -0.00166599 -0.00095533 0.00000159 VJTIP 2 Mu2.0021 In2.004 In1.009 -0.09287836 0.00018484 0.00009581 0.00000002 VJTIP 2 Mu2.0022 In2.004 In1.009 -0.07153825 -0.00054996 -0.00024533 0.00000013 VJTIP 2 Mu2.0023 In2.004 In1.009 -0.02232531 0.00002302 0.00000341 0.00000000 VJTIP 2 Mu2.0024 In2.004 In1.009 0.02499715 0.00002219 -0.00000308 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.010 -0.69388924 0.00002811 0.00007359 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.010 -0.67432882 -0.00000005 -0.00000280 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.010 -0.65309586 0.00002453 0.00003004 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.010 -0.64205204 0.00005591 0.00010469 0.00000001 VJTIP 2 Mu2.0005 In2.004 In1.010 -0.59069675 -0.00000368 0.00000122 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.010 -0.58199783 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0.00004918 0.00004635 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.007 -0.07682409 0.00003112 0.00001852 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.007 -0.06812517 0.00000756 0.00000349 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.007 -0.03195332 -0.00002145 -0.00000753 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.007 -0.00452603 -0.00001843 -0.00000016 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.007 0.16255146 0.00000150 -0.00000363 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.007 0.19319907 0.00001981 -0.00002284 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.007 0.24485454 0.00007243 -0.00009912 -0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.007 0.24567598 -0.00001682 0.00003163 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.007 0.24671532 -0.00001291 0.00000905 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.007 0.29346955 -0.00031585 0.00043902 -0.00000014 VJTIP 2 Mu2.0015 In2.006 In1.007 0.29428620 -0.00049553 0.00069492 -0.00000034 VJTIP 2 Mu2.0016 In2.006 In1.007 0.29528318 0.00030333 -0.00041924 -0.00000013 VJTIP 2 Mu2.0001 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0.00077469 0.00105058 0.00000081 VJTIP 2 Mu2.0015 In2.006 In1.014 -0.47180418 0.00108891 0.00142041 0.00000155 VJTIP 2 Mu2.0016 In2.006 In1.014 -0.47080720 -0.00051476 -0.00072439 0.00000037 VJTIP 2 Mu2.0017 In2.006 In1.014 -0.45337906 -0.00019471 -0.00025766 0.00000005 VJTIP 2 Mu2.0018 In2.006 In1.014 -0.45208345 0.00040965 0.00060865 0.00000025 VJTIP 2 Mu2.0019 In2.006 In1.014 -0.44841993 0.00022720 0.00035843 0.00000008 VJTIP 2 Mu2.0020 In2.006 In1.014 -0.40374735 0.00091707 0.00138527 0.00000127 VJTIP 2 Mu2.0021 In2.006 In1.014 -0.40261552 -0.00026337 -0.00038388 0.00000010 VJTIP 2 Mu2.0022 In2.006 In1.014 -0.38127541 0.00033521 0.00050134 0.00000017 VJTIP 2 Mu2.0023 In2.006 In1.014 -0.33206247 -0.00000241 0.00000407 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.014 -0.28474001 0.00003620 0.00005376 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.96463298 0.00001163 0.00002571 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.94507256 -0.00006769 -0.00008913 0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.92383961 0.00001330 -0.00001465 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.91279578 -0.00003198 -0.00004883 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.86144050 -0.00000765 -0.00001034 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.85274158 -0.00008921 -0.00009930 0.00000001 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.81656973 0.00001070 -0.00001881 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.78914244 -0.00003131 -0.00002363 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 -0.62206495 0.00001013 0.00000008 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 -0.59141734 0.00000757 0.00000823 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.53976187 -0.00015926 -0.00021794 0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.015 -0.53894043 0.00031841 0.00045377 0.00000014 VJTIP 2 Mu2.0013 In2.006 In1.015 -0.53790109 0.00050204 0.00067409 0.00000034 VJTIP 2 Mu2.0014 In2.006 In1.015 -0.49114686 -0.00079581 -0.00111423 0.00000089 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.49033021 -0.00012309 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In1.016 -0.93744390 0.00000711 0.00003499 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.88608861 -0.00005199 -0.00003623 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.87738969 0.00000859 0.00001821 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.84121784 0.00001930 0.00001046 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.81379055 -0.00008974 -0.00007195 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.016 -0.64671306 -0.00001026 -0.00003671 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.016 -0.61606546 -0.00005161 -0.00005826 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.016 -0.56440998 -0.00032208 -0.00047423 0.00000015 VJTIP 2 Mu2.0012 In2.006 In1.016 -0.56358854 -0.00027106 -0.00032824 0.00000009 VJTIP 2 Mu2.0013 In2.006 In1.016 -0.56254921 0.00007268 0.00006208 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.016 -0.51579498 0.00087211 0.00120129 0.00000105 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.51497832 0.00077560 0.00113844 0.00000088 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.51398134 -0.00032452 -0.00039364 0.00000013 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.49655319 -0.00021865 -0.00024215 0.00000005 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.49525758 0.00105632 0.00147497 0.00000156 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.49159407 0.00087176 0.00115817 0.00000101 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.44692149 0.00137822 0.00155236 0.00000214 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.44578966 -0.00040122 -0.00058274 0.00000023 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.42444955 0.00053981 0.00065246 0.00000035 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.37523661 0.00000053 -0.00000915 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.32791414 0.00002157 0.00000821 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -1.01856246 -0.00000555 -0.00001209 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.99900204 -0.00003005 -0.00005480 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.97776908 0.00002776 0.00005443 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.96672526 -0.00000449 -0.00003707 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.017 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VJTIP 2 Mu2.0018 In2.006 In1.017 -0.52453895 -0.00028996 -0.00044566 0.00000013 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.52087543 0.00037797 0.00053011 0.00000020 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.47620286 0.00058909 0.00098046 0.00000058 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.47507102 0.00011282 0.00031169 0.00000004 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.45373091 0.00013621 0.00019900 0.00000003 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.40451797 -0.00000700 0.00001400 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.35719551 0.00001034 0.00002344 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.19331396 -0.00002109 -0.00001844 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.17375353 -0.00000083 -0.00000036 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.15252058 -0.00008710 -0.00008277 0.00000001 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.14147676 0.00000105 -0.00000151 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 -0.09012147 0.00000738 0.00000434 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.007 -0.08142255 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In2.007 In1.008 -0.19053129 -0.00003909 -0.00004777 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.16929833 0.00005731 0.00005575 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.15825451 -0.00001135 0.00000760 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.10689922 0.00001384 0.00000174 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.09820030 0.00003888 0.00001190 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.06202845 0.00002676 0.00002006 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.03460116 -0.00001287 -0.00000375 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 0.13247633 -0.00000567 0.00000441 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 0.16312393 -0.00000104 0.00000016 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 0.21477941 0.00004795 -0.00004956 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.21560085 -0.00026754 0.00032014 -0.00000009 VJTIP 2 Mu2.0013 In2.007 In1.008 0.21664018 -0.00009803 0.00011613 -0.00000001 VJTIP 2 Mu2.0014 In2.007 In1.008 0.26339441 0.00086197 -0.00119063 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0.00001362 0.00001290 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.009 -0.43351050 0.00000961 -0.00000453 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.009 -0.40286290 -0.00000158 0.00000245 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.009 -0.35120742 -0.00013010 -0.00023708 0.00000003 VJTIP 2 Mu2.0012 In2.007 In1.009 -0.35038598 0.00002167 0.00004919 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.009 -0.34934665 -0.00000216 -0.00000357 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.009 -0.30259242 0.00036100 0.00042353 0.00000015 VJTIP 2 Mu2.0015 In2.007 In1.009 -0.30177576 -0.00005382 -0.00005773 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.009 -0.30077878 -0.00065450 -0.00078846 0.00000052 VJTIP 2 Mu2.0017 In2.007 In1.009 -0.28335063 -0.00011877 -0.00014775 0.00000002 VJTIP 2 Mu2.0018 In2.007 In1.009 -0.28205502 0.00019134 0.00022463 0.00000004 VJTIP 2 Mu2.0019 In2.007 In1.009 -0.27839151 0.00046487 0.00056470 0.00000026 VJTIP 2 Mu2.0020 In2.007 In1.009 -0.23371893 -0.00048090 -0.00053022 0.00000025 VJTIP 2 Mu2.0021 In2.007 In1.009 -0.23258710 0.00010265 0.00011285 0.00000001 VJTIP 2 Mu2.0022 In2.007 In1.009 -0.21124699 -0.00017058 -0.00017767 0.00000003 VJTIP 2 Mu2.0023 In2.007 In1.009 -0.16203405 0.00000615 0.00001014 0.00000000 VJTIP 2 Mu2.0024 In2.007 In1.009 -0.11471158 0.00001008 0.00000079 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.83359797 -0.00002404 -0.00005040 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.81403755 0.00004360 0.00003657 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.79280460 -0.00004383 -0.00007865 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.78176077 -0.00000234 -0.00000910 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.73040549 -0.00001071 -0.00002927 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.72170657 -0.00002729 -0.00004905 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.010 -0.68553472 -0.00002921 -0.00001074 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 -0.65810743 0.00001906 0.00002634 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.010 -0.49102994 0.00000884 0.00002763 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.010 -0.46038233 -0.00000266 -0.00001206 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.010 -0.40872686 0.00009963 0.00018079 0.00000002 VJTIP 2 Mu2.0012 In2.007 In1.010 -0.40790542 0.00000060 -0.00005846 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.010 -0.40686608 0.00015866 0.00026610 0.00000004 VJTIP 2 Mu2.0014 In2.007 In1.010 -0.36011185 -0.00050098 -0.00065544 0.00000033 VJTIP 2 Mu2.0015 In2.007 In1.010 -0.35929520 0.00069518 0.00092895 0.00000065 VJTIP 2 Mu2.0016 In2.007 In1.010 -0.35829822 -0.00030930 -0.00044618 0.00000014 VJTIP 2 Mu2.0017 In2.007 In1.010 -0.34087007 0.00033033 0.00052825 0.00000017 VJTIP 2 Mu2.0018 In2.007 In1.010 -0.33957446 0.00039194 0.00052419 0.00000021 VJTIP 2 Mu2.0019 In2.007 In1.010 -0.33591094 -0.00050575 -0.00085773 0.00000043 VJTIP 2 Mu2.0020 In2.007 In1.010 -0.29123837 -0.00019364 -0.00025415 0.00000005 VJTIP 2 Mu2.0021 In2.007 In1.010 -0.29010653 -0.00026565 -0.00016539 0.00000004 VJTIP 2 Mu2.0022 In2.007 In1.010 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0.00003595 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.71335607 0.00000631 0.00001713 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.70465715 0.00000992 0.00001038 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.009 -0.66848530 -0.00001337 -0.00001261 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 -0.64105801 -0.00000219 -0.00000951 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.009 -0.47398052 0.00000554 0.00005593 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.009 -0.44333292 0.00000213 -0.00000451 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.009 -0.39167744 -0.00007516 -0.00010751 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.009 -0.39085600 0.00004127 0.00007561 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.009 -0.38981667 -0.00003429 -0.00006115 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.009 -0.34306243 0.00009700 0.00008436 0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.009 -0.34224578 -0.00019733 -0.00028580 0.00000006 VJTIP 2 Mu2.0016 In2.008 In1.009 -0.34124880 -0.00022055 -0.00026373 0.00000006 VJTIP 2 Mu2.0017 In2.008 In1.009 -0.32382065 -0.00008193 -0.00010703 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.009 -0.32252504 0.00017596 0.00024837 0.00000004 VJTIP 2 Mu2.0019 In2.008 In1.009 -0.31886153 0.00048293 0.00066658 0.00000032 VJTIP 2 Mu2.0020 In2.008 In1.009 -0.27418895 -0.00039154 -0.00047604 0.00000019 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.27305712 0.00007606 0.00009872 0.00000001 VJTIP 2 Mu2.0022 In2.008 In1.009 -0.25171701 -0.00011958 -0.00014571 0.00000002 VJTIP 2 Mu2.0023 In2.008 In1.009 -0.20250407 0.00000072 -0.00000097 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.009 -0.15518160 -0.00000385 0.00000005 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.87406799 -0.00001487 -0.00004451 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.85450757 0.00002640 0.00005233 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.83327462 -0.00001781 -0.00003650 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.82223079 0.00000637 0.00000224 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.77087551 0.00000307 0.00000458 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.76217659 -0.00000769 -0.00000236 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.72600474 -0.00001701 -0.00003630 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.69857745 0.00000156 -0.00000056 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.53149996 -0.00000351 -0.00001181 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.50085235 0.00001029 0.00000436 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.44919687 0.00015665 0.00024801 0.00000004 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.44837543 0.00001394 -0.00000045 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.44733610 0.00006834 0.00008867 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.40058187 -0.00031157 -0.00038058 0.00000012 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.39976522 0.00015449 0.00023834 0.00000004 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.39876823 -0.00000451 0.00011960 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.38134009 0.00030242 0.00038736 0.00000012 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.38004448 0.00036516 0.00054482 0.00000020 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.37638096 -0.00031808 -0.00045458 0.00000014 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.33170839 -0.00011613 -0.00000516 0.00000000 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.33057655 -0.00010214 -0.00040002 0.00000004 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.30923644 -0.00002182 0.00011692 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.26002351 0.00000310 0.00000739 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.21270104 -0.00000195 0.00001633 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.89184444 0.00001268 0.00001132 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.87228401 0.00000321 0.00000503 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.85105106 0.00000417 0.00000357 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.84000723 -0.00001836 -0.00002581 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.78865195 0.00000117 0.00000262 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.77995303 0.00000532 0.00000738 0.00000000 VJTIP 2 Mu2.0007 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0.00000003 VJTIP 2 Mu2.0020 In2.008 In1.011 -0.34948483 -0.00013280 -0.00014826 0.00000002 VJTIP 2 Mu2.0021 In2.008 In1.011 -0.34835300 -0.00000126 -0.00002157 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.011 -0.32701289 -0.00005425 -0.00005951 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.011 -0.27779995 0.00000199 0.00000588 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.011 -0.23047748 0.00000451 0.00001291 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.95619535 0.00001067 0.00003141 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.93663493 -0.00001298 -0.00006004 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.91540197 -0.00000833 -0.00001853 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.90435815 0.00000871 0.00006119 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.85300286 -0.00000071 0.00000147 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.84430394 0.00000303 0.00000977 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.80813209 0.00000134 0.00002404 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 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Mu2.0021 In2.008 In1.012 -0.41270391 0.00042396 0.00093042 0.00000039 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.39136380 -0.00022500 -0.00046501 0.00000010 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.34215086 0.00000852 -0.00000046 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.29482839 0.00000585 -0.00001339 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.97627898 0.00000734 0.00000822 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.95671856 0.00000230 0.00000623 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.93548561 -0.00004037 -0.00004415 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.92444178 -0.00005427 -0.00006542 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.87308650 0.00000010 -0.00000762 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.86438758 -0.00000157 0.00000182 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.82821573 0.00000173 0.00000449 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.80078844 0.00000442 0.00000757 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 -0.63371095 0.00000046 0.00003710 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.013 -0.60306334 -0.00000728 -0.00001284 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.013 -0.55140787 -0.00016272 -0.00024067 0.00000004 VJTIP 2 Mu2.0012 In2.008 In1.013 -0.55058643 0.00003253 0.00009510 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.013 -0.54954709 -0.00002987 -0.00007247 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.013 -0.50279286 0.00019060 0.00022735 0.00000004 VJTIP 2 Mu2.0015 In2.008 In1.013 -0.50197621 0.00015108 0.00013726 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.013 -0.50097923 -0.00009508 -0.00012693 0.00000001 VJTIP 2 Mu2.0017 In2.008 In1.013 -0.48355108 0.00011016 0.00017092 0.00000002 VJTIP 2 Mu2.0018 In2.008 In1.013 -0.48225547 -0.00029155 -0.00043613 0.00000013 VJTIP 2 Mu2.0019 In2.008 In1.013 -0.47859195 -0.00067914 -0.00099416 0.00000068 VJTIP 2 Mu2.0020 In2.008 In1.013 -0.43391938 0.00013988 0.00021551 0.00000003 VJTIP 2 Mu2.0021 In2.008 In1.013 -0.43278755 -0.00006220 -0.00010932 0.00000001 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.41144744 0.00003006 0.00005203 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.36223450 -0.00000033 0.00001077 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.31491203 0.00001357 0.00003543 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.99987436 0.00000148 0.00001537 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.98031394 -0.00004449 -0.00008494 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.95908098 0.00000052 -0.00002157 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.94803716 0.00002988 0.00007445 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.89668188 -0.00003213 -0.00003569 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.88798296 -0.00003228 -0.00003120 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.85181111 0.00001803 0.00003331 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.82438382 0.00001914 0.00002490 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.65730632 -0.00001548 -0.00003797 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.014 -0.62665872 0.00000750 0.00000110 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 -0.57500324 0.00040052 0.00057561 0.00000023 VJTIP 2 Mu2.0012 In2.008 In1.014 -0.57418180 0.00018609 0.00027112 0.00000005 VJTIP 2 Mu2.0013 In2.008 In1.014 -0.57314247 0.00016222 0.00022057 0.00000004 VJTIP 2 Mu2.0014 In2.008 In1.014 -0.52638824 -0.00054783 -0.00079506 0.00000044 VJTIP 2 Mu2.0015 In2.008 In1.014 -0.52557159 0.00022675 0.00034243 0.00000008 VJTIP 2 Mu2.0016 In2.008 In1.014 -0.52457460 -0.00015649 -0.00015268 0.00000002 VJTIP 2 Mu2.0017 In2.008 In1.014 -0.50714646 -0.00036310 -0.00050551 0.00000018 VJTIP 2 Mu2.0018 In2.008 In1.014 -0.50585085 -0.00044316 -0.00068777 0.00000030 VJTIP 2 Mu2.0019 In2.008 In1.014 -0.50218733 0.00043497 0.00064608 0.00000028 VJTIP 2 Mu2.0020 In2.008 In1.014 -0.45751476 0.00001806 -0.00017377 0.00000000 VJTIP 2 Mu2.0021 In2.008 In1.014 -0.45638292 0.00028823 0.00064018 0.00000018 VJTIP 2 Mu2.0022 In2.008 In1.014 -0.43504281 -0.00006924 -0.00020473 0.00000001 VJTIP 2 Mu2.0023 In2.008 In1.014 -0.38582987 0.00000905 0.00000454 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.014 -0.33850741 -0.00000133 -0.00001783 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.015 -1.01840038 -0.00001394 -0.00004554 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.99883996 0.00002810 0.00003959 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.97760701 0.00001441 0.00001408 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.96656318 -0.00001510 -0.00002574 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.91520790 0.00000075 0.00000954 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.90650898 0.00000210 0.00002039 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.87033713 -0.00001121 -0.00001327 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.84290984 -0.00000134 -0.00000106 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 -0.67583235 0.00001404 0.00003993 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.015 -0.64518474 0.00001056 0.00001898 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 -0.59352927 -0.00010086 -0.00017010 0.00000002 VJTIP 2 Mu2.0012 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0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.016 -1.04304850 0.00001814 0.00002714 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.016 -1.02348808 0.00000515 0.00000649 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.016 -1.00225512 -0.00000055 0.00000677 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.99121130 -0.00007212 -0.00008825 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.93985601 0.00001462 0.00000691 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.93115709 -0.00000664 -0.00000709 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.89498524 -0.00000464 -0.00000150 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.86755795 0.00000807 0.00000687 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.70048046 0.00001837 0.00008131 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.016 -0.66983286 0.00002346 0.00002714 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 -0.61817738 -0.00001784 -0.00005303 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 -0.61735594 -0.00006171 -0.00005228 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.016 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0.00002627 -0.00004466 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.017 -0.59802709 -0.00005311 -0.00006834 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 -0.59703010 -0.00006353 0.00008883 -0.00000001 VJTIP 2 Mu2.0017 In2.008 In1.017 -0.57960196 0.00002050 0.00004367 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.017 -0.57830635 -0.00003841 -0.00006569 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.017 -0.57464283 -0.00011160 -0.00015577 0.00000002 VJTIP 2 Mu2.0020 In2.008 In1.017 -0.52997026 -0.00003325 -0.00010647 0.00000000 VJTIP 2 Mu2.0021 In2.008 In1.017 -0.52883842 0.00000535 0.00001914 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.017 -0.50749831 -0.00001484 -0.00003265 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.017 -0.45828538 0.00000281 -0.00000804 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.017 -0.41096291 0.00000331 0.00001222 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.007 -0.25027946 -0.00000687 -0.00000911 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.007 -0.23071904 0.00005329 0.00006663 0.00000000 VJTIP 2 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0.00051863 0.00000018 VJTIP 2 Mu2.0012 In2.009 In1.010 -0.46487092 0.00005066 0.00002691 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.010 -0.46383158 -0.00016271 -0.00019667 0.00000003 VJTIP 2 Mu2.0014 In2.009 In1.010 -0.41707735 -0.00014869 -0.00018326 0.00000003 VJTIP 2 Mu2.0015 In2.009 In1.010 -0.41626070 0.00029992 0.00039683 0.00000012 VJTIP 2 Mu2.0016 In2.009 In1.010 -0.41526372 0.00084734 0.00109711 0.00000093 VJTIP 2 Mu2.0017 In2.009 In1.010 -0.39783557 0.00013767 0.00017837 0.00000002 VJTIP 2 Mu2.0018 In2.009 In1.010 -0.39653996 -0.00062409 -0.00084667 0.00000053 VJTIP 2 Mu2.0019 In2.009 In1.010 -0.39287644 -0.00084264 -0.00114856 0.00000097 VJTIP 2 Mu2.0020 In2.009 In1.010 -0.34820387 0.00022192 0.00030024 0.00000007 VJTIP 2 Mu2.0021 In2.009 In1.010 -0.34707203 -0.00000861 -0.00000999 0.00000000 VJTIP 2 Mu2.0022 In2.009 In1.010 -0.32573192 0.00006275 0.00008533 0.00000001 VJTIP 2 Mu2.0023 In2.009 In1.010 -0.27651899 0.00000146 0.00000936 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.010 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0.00003154 0.00002616 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.95313041 0.00000935 0.00001143 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.93189745 -0.00001724 -0.00000939 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.92085363 -0.00000804 -0.00001219 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.86949834 -0.00000231 -0.00000397 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.86079942 0.00000268 0.00000043 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.82462757 0.00001383 0.00000692 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.79720028 0.00000474 0.00000744 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.012 -0.63012279 -0.00001081 -0.00001712 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.012 -0.59947519 -0.00000480 -0.00000283 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.012 -0.54781971 0.00007297 0.00013556 0.00000001 VJTIP 2 Mu2.0012 In2.009 In1.012 -0.54699827 0.00030968 0.00039197 0.00000012 VJTIP 2 Mu2.0013 In2.009 In1.012 -0.54595894 -0.00040373 -0.00053308 0.00000022 VJTIP 2 Mu2.0014 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0.00007997 0.00008329 0.00000001 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.91148072 -0.00000230 -0.00000494 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.88405343 0.00000188 0.00000299 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.71697594 0.00000795 0.00000640 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.68632834 0.00000992 0.00002234 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.63467286 -0.00013499 -0.00017363 0.00000002 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.63385142 -0.00112010 -0.00155420 0.00000174 VJTIP 2 Mu2.0013 In2.009 In1.016 -0.63281209 -0.00036048 -0.00047507 0.00000017 VJTIP 2 Mu2.0014 In2.009 In1.016 -0.58605786 0.00092020 0.00115890 0.00000107 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.58524120 -0.00023756 -0.00027497 0.00000007 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.58424422 0.00066703 0.00085862 0.00000057 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.56681608 0.00060170 0.00080825 0.00000049 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.56552047 0.00090481 0.00123578 0.00000112 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.56185695 -0.00048691 -0.00066799 0.00000033 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.51718437 -0.00015710 -0.00023600 0.00000004 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.51605254 -0.00018231 -0.00025851 0.00000005 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.49471243 0.00001379 0.00000785 0.00000000 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.44549949 0.00000319 0.00000604 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.39817702 0.00000827 0.00001225 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.017 -1.08882534 0.00008074 0.00008370 0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.017 -1.06926492 0.00003470 0.00003767 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.017 -1.04803197 0.00000517 0.00000419 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.017 -1.03698814 0.00000230 0.00000203 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.98563286 -0.00000215 -0.00001021 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.97693394 0.00002302 0.00001754 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.94076209 0.00002533 0.00002846 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.91333480 0.00000401 0.00000230 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.74625730 -0.00001493 -0.00002088 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.71560970 -0.00001420 -0.00001570 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.017 -0.66395422 -0.00009838 -0.00014433 0.00000001 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.66313278 0.00054316 0.00077158 0.00000042 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.66209345 -0.00095464 -0.00132100 0.00000126 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.61533922 0.00038468 0.00048769 0.00000019 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.61452257 -0.00031317 -0.00041774 0.00000013 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.61352558 -0.00001099 -0.00004915 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.59609744 0.00020720 0.00028237 0.00000006 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.59480183 0.00033904 0.00044857 0.00000015 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59113831 0.00006353 0.00008863 0.00000001 VJTIP 2 Mu2.0020 In2.009 In1.017 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1 Mu1.0018 In1.010 In1.009 -0.09208076 -0.00008282 -0.00004555 0.00000000 VJTIM 1 Mu1.0019 In1.010 In1.009 -0.09144271 -0.00004727 -0.00001732 0.00000000 VJTIM 1 Mu1.0020 In1.010 In1.009 0.15659024 -0.00020602 0.00015431 -0.00000003 VJTIM 1 Mu1.0021 In1.010 In1.009 0.15817179 0.00020293 -0.00016142 -0.00000003 VJTIM 1 Mu1.0001 In1.011 In1.007 0.03605470 0.00002175 -0.00000501 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.007 0.06480663 -0.00000179 0.00000078 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.007 0.10416067 -0.00001804 0.00000605 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.007 0.10633339 -0.00011057 0.00006945 -0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.007 0.10719302 -0.00004609 0.00002225 0.00000000 VJTIM 1 Mu1.0006 In1.011 In1.007 0.13104080 0.00002378 -0.00001583 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.13870587 0.00000287 -0.00000422 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.01927695 -0.00014400 0.00001776 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 0.04802888 0.00001802 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0.00001666 -0.00001447 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.23695930 0.00009336 0.00009115 0.00000001 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.23630190 -0.00005294 -0.00007872 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.010 -0.22278074 0.00005200 0.00005372 0.00000000 VJTIM 1 Mu1.0016 In1.011 In1.010 -0.21676848 0.00021921 0.00021237 0.00000005 VJTIM 1 Mu1.0017 In1.011 In1.010 -0.21465319 0.00017855 0.00017172 0.00000003 VJTIM 1 Mu1.0018 In1.011 In1.010 -0.16737664 -0.00057168 -0.00049446 0.00000028 VJTIM 1 Mu1.0019 In1.011 In1.010 -0.16673859 -0.00051664 -0.00044419 0.00000023 VJTIM 1 Mu1.0020 In1.011 In1.010 0.08129436 -0.00018737 0.00007662 -0.00000001 VJTIM 1 Mu1.0021 In1.011 In1.010 0.08287591 0.00025436 -0.00010806 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.02829621 0.00015544 0.00002551 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 0.00045572 -0.00001719 0.00000005 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 0.03980976 -0.00008495 0.00002965 0.00000000 VJTIM 1 Mu1.0004 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0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.05757721 0.00000334 -0.00000206 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.27335886 -0.00000860 0.00000614 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.27349496 -0.00002223 0.00001919 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.27427597 -0.00002528 0.00001798 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.008 0.28826342 0.00000564 -0.00000537 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.61106079 -0.00042495 -0.00040015 0.00000017 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.58230886 0.00006786 0.00006812 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.54295482 0.00015059 0.00021427 0.00000003 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.54078210 -0.00248463 -0.00225126 0.00000559 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.53992247 -0.00200563 -0.00188485 0.00000378 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.51607469 0.00037806 0.00037262 0.00000014 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.50840962 0.00021458 0.00022464 0.00000005 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.29262797 0.00002097 0.00002696 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.29249187 -0.00000438 0.00000595 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.29171086 -0.00003798 -0.00002307 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.27772341 -0.00001830 -0.00002138 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.24461188 -0.00001715 -0.00000577 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.24379078 -0.00010049 -0.00012957 0.00000001 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.24313337 0.00005065 0.00007241 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.22961221 0.00000237 -0.00000118 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.22359996 0.00020252 0.00021119 0.00000004 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.22148467 0.00014491 0.00014571 0.00000002 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.17420812 -0.00005087 -0.00004651 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.17357006 0.00021939 0.00018497 0.00000004 VJTIM 1 Mu1.0020 In1.012 In1.009 0.07446289 -0.00016254 0.00005990 -0.00000001 VJTIM 1 Mu1.0021 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0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.30131022 0.00005775 0.00006505 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.30065281 0.00003896 0.00007375 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.28713165 0.00002171 0.00001835 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.28111939 0.00017913 0.00018879 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.27900410 0.00001893 -0.00005276 0.00000000 VJTIM 1 Mu1.0018 In1.012 In1.010 -0.23172755 -0.00003221 -0.00003781 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.010 -0.23108950 -0.00003136 -0.00029375 0.00000001 VJTIM 1 Mu1.0020 In1.012 In1.010 0.01694345 -0.00061419 0.00006463 -0.00000004 VJTIM 1 Mu1.0021 In1.012 In1.010 0.01852500 0.00020265 -0.00002039 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.68635667 -0.00053846 -0.00044779 0.00000024 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.65760474 0.00007699 0.00006817 0.00000001 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.61825070 -0.00009575 -0.00005344 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 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0.00004960 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.27018907 -0.00000509 -0.00000307 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.27097009 -0.00001188 0.00001709 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.28495753 -0.00000070 0.00000098 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.06515760 -0.00000064 -0.00000290 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.03640567 -0.00000100 -0.00000013 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.00294837 0.00006184 -0.00000030 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 0.00512109 0.00075329 -0.00002102 -0.00000002 VJTIM 1 Mu1.0005 In1.013 In1.008 0.00598072 0.00050170 -0.00001786 -0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.008 0.02982850 -0.00009878 0.00001644 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 0.03749357 -0.00006037 0.00001276 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.008 0.25327522 0.00011131 -0.00010215 -0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.008 0.25341132 0.00020741 -0.00018975 -0.00000004 VJTIM 1 Mu1.0010 In1.013 In1.008 0.25419234 0.00005883 -0.00004742 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.26817978 -0.00000810 0.00000637 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.63114443 0.00002938 0.00001641 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.60239250 -0.00000670 -0.00000560 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.56303846 -0.00056053 -0.00057727 0.00000032 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.56086574 0.00068573 0.00067942 0.00000047 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.56000611 -0.00019411 -0.00020756 0.00000004 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.53615832 -0.00006264 -0.00007640 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.52849326 -0.00004181 -0.00003362 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.31271161 -0.00001322 0.00003435 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.31257551 0.00000298 -0.00003129 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.31179449 0.00000435 0.00002675 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.29780705 0.00000604 0.00000847 0.00000000 VJTIM 1 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Mu1.0012 In1.013 In1.012 -0.40434231 -0.00003009 -0.00003794 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.40352121 0.00001823 0.00002616 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.40286380 -0.00005040 -0.00006136 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.38934264 0.00000906 0.00000834 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.38333039 0.00026026 0.00030298 0.00000008 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.38121510 0.00023433 0.00025820 0.00000006 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.33393855 -0.00004894 -0.00006700 0.00000000 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.33330049 -0.00008596 -0.00008759 0.00000001 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.08526754 0.00007234 0.00003556 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.08368599 -0.00001987 -0.00000805 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.07197522 0.00001977 -0.00000923 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.04322330 0.00000012 0.00000055 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.00386925 0.00023619 0.00000586 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.00169654 0.00116947 0.00001104 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.00083690 0.00047048 0.00000189 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.007 0.02301088 -0.00012700 0.00001642 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.03067595 -0.00007283 0.00001319 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.24645760 0.00010585 -0.00007278 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.007 0.24659370 0.00027033 -0.00020301 -0.00000005 VJTIM 1 Mu1.0010 In1.014 In1.007 0.24737471 0.00012353 -0.00009504 -0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.007 0.26136216 -0.00000825 0.00000591 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.29447368 0.00063071 -0.00063693 -0.00000040 VJTIM 1 Mu1.0013 In1.014 In1.007 0.29529479 0.00039211 -0.00040604 -0.00000016 VJTIM 1 Mu1.0014 In1.014 In1.007 0.29595220 0.00006376 -0.00005523 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.08875297 -0.00001418 -0.00001338 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 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In1.010 -0.64415327 -0.00018547 -0.00014525 0.00000003 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.64198055 0.00513677 0.00506441 0.00002601 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.64112092 -0.00381647 -0.00379146 0.00001447 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.61727314 -0.00020883 -0.00023052 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.60960807 -0.00018176 -0.00018119 0.00000003 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.39382642 -0.00000692 0.00000616 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.39369032 -0.00001380 0.00002500 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.39290931 -0.00002753 -0.00000341 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.37892186 0.00005693 0.00004962 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.34581033 -0.00000032 0.00015182 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.34498923 0.00021719 0.00018063 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.34433182 -0.00003663 -0.00008451 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.33081066 0.00000382 0.00000749 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.32479841 0.00034381 0.00044352 0.00000015 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.32268312 -0.00022236 -0.00031144 0.00000007 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.27540657 -0.00125275 -0.00140851 0.00000176 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.27476851 0.00206374 0.00191140 0.00000394 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.02673556 0.00250648 0.00037041 0.00000093 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.02515401 0.00028204 0.00003686 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.73003568 -0.00026166 -0.00024420 0.00000006 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.70128376 0.00004572 0.00004827 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.66192971 -0.00028900 -0.00034171 0.00000010 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.65975700 -0.00187774 -0.00193052 0.00000363 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.65889736 -0.00135341 -0.00130761 0.00000177 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.63504958 0.00027422 0.00028559 0.00000008 VJTIM 1 Mu1.0007 In1.014 In1.011 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1 Mu1.0020 In1.014 In1.011 -0.04451201 -0.00007619 -0.00001677 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.04293045 0.00007770 0.00001709 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.79438659 0.00015713 0.00015313 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.76563467 -0.00001903 -0.00001895 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.72628062 0.00008585 0.00009484 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.72410791 -0.00083221 -0.00073000 0.00000061 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.72324827 0.00108646 0.00094855 0.00000103 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.69940049 -0.00000251 -0.00000341 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.69173543 0.00002287 0.00002787 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.47595378 -0.00005584 -0.00007806 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47581767 0.00014357 0.00015923 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47503666 0.00008514 0.00006137 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.46104921 -0.00000234 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0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42700940 -0.00019474 -0.00022589 0.00000004 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42489411 -0.00013854 -0.00012833 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.37761756 0.00044560 0.00055172 0.00000025 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37697951 0.00037523 0.00043027 0.00000016 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.12894656 0.00015240 0.00010464 0.00000002 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.12736500 -0.00023921 -0.00015802 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.09050125 0.00031900 0.00013066 0.00000004 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.06174932 -0.00003335 -0.00001123 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.02239528 -0.00033497 -0.00004050 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.02022256 -0.00042419 -0.00004247 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.01936293 0.00003961 0.00000466 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 0.00448486 0.00003297 -0.00000068 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.01214992 0.00002026 -0.00000135 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.22793157 -0.00005900 0.00005156 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.22806767 -0.00020674 0.00017259 -0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.007 0.22884869 -0.00013434 0.00010846 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.007 0.24283613 0.00001545 -0.00002030 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27594766 -0.00044390 0.00042588 -0.00000019 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27676876 0.00014907 -0.00016323 -0.00000002 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27742617 -0.00029064 0.00029452 -0.00000009 VJTIM 1 Mu1.0015 In1.015 In1.007 0.29094733 -0.00004086 0.00003948 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29695958 -0.00023388 0.00024116 -0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.007 0.29907488 -0.00013735 0.00014032 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.10727900 0.00010727 0.00004007 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.07852707 -0.00001108 -0.00000367 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.03917303 -0.00037610 -0.00008185 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.03700031 -0.00056353 -0.00013172 0.00000007 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.03614068 0.00113355 0.00025405 0.00000029 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.01229289 -0.00002599 -0.00000125 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.00462783 -0.00000604 -0.00000032 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.21115382 -0.00003291 0.00003398 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.21128992 0.00002771 -0.00004451 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.21207094 -0.00005112 0.00002814 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.22605838 0.00001325 -0.00001312 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25916991 0.00015109 -0.00016758 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.25999101 0.00001755 -0.00002616 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.008 0.26064842 -0.00027379 0.00026752 -0.00000007 VJTIM 1 Mu1.0015 In1.015 In1.008 0.27416958 0.00000517 -0.00000321 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.008 0.28018183 -0.00023249 0.00024212 -0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28229713 -0.00010259 0.00015082 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.67326583 -0.00192415 -0.00168810 0.00000325 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.64451390 0.00023848 0.00023234 0.00000006 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.60515986 0.00106008 0.00105737 0.00000112 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.60298714 0.00174446 0.00167090 0.00000291 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.60212751 0.00000146 -0.00006779 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.57827972 -0.00015377 -0.00016039 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.57061466 -0.00012491 -0.00012619 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.35483301 0.00005880 0.00005741 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.35469691 -0.00005392 -0.00002633 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.35391589 -0.00012542 -0.00008653 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.33992845 0.00005315 0.00003316 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.30681692 0.00040890 0.00045503 0.00000019 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.30599582 -0.00029546 -0.00034287 0.00000010 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.30533841 0.00040523 0.00045588 0.00000018 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.29181725 0.00001973 0.00003971 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.28580499 0.00052345 0.00055956 0.00000029 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28368970 0.00037224 0.00040168 0.00000015 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.23641315 0.00005862 0.00003948 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23577510 0.00048431 0.00050455 0.00000024 VJTIM 1 Mu1.0020 In1.015 In1.009 0.01225785 -0.00030999 0.00002238 -0.00000001 VJTIM 1 Mu1.0021 In1.015 In1.009 0.01383940 0.00047187 -0.00003835 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.73078526 -0.00038687 -0.00025823 0.00000010 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.70203334 0.00006132 0.00004338 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.66267929 0.00092291 0.00089072 0.00000082 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.66050658 0.00204577 0.00200142 0.00000409 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.65964695 -0.00437522 -0.00431288 0.00001887 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.63579916 0.00011195 0.00012497 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.62813410 0.00003594 0.00004100 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.41235245 0.00005430 0.00006720 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41221634 -0.00022319 -0.00030303 0.00000007 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.41143533 -0.00015340 -0.00010804 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.39744788 -0.00001665 0.00000033 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36433636 -0.00012754 -0.00023119 0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36351525 0.00006957 0.00017821 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.36285785 0.00041398 0.00047768 0.00000020 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.34933669 0.00003272 0.00003294 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34332443 0.00042124 0.00046655 0.00000020 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.34120914 -0.00001009 -0.00027027 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29393259 0.00001697 0.00000500 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29329454 -0.00033746 -0.00008934 0.00000003 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.04526159 -0.00353013 -0.00089275 0.00000315 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.04368004 0.00052176 0.00012436 0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.74856171 -0.00156668 -0.00137601 0.00000216 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.71980978 0.00019358 0.00018103 0.00000004 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.68045574 -0.00011753 -0.00010445 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.67828302 0.00051660 0.00049095 0.00000025 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.67742339 0.00014976 0.00012231 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.65357560 -0.00004811 -0.00004834 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.64591054 -0.00005265 -0.00004943 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43012889 0.00021483 0.00024955 0.00000005 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.42999279 0.00009400 0.00014090 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.42921177 -0.00023902 -0.00022116 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.41522432 -0.00000160 -0.00001188 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38211280 0.00032706 0.00038808 0.00000013 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38129170 -0.00025969 -0.00027005 0.00000007 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.38063429 0.00036278 0.00041294 0.00000015 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.36711313 0.00004029 0.00005672 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36110087 0.00003202 0.00003094 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.35898558 -0.00004216 -0.00006766 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31170903 -0.00015949 -0.00018398 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31107098 -0.00002662 -0.00000750 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.06303803 -0.00048891 -0.00017067 0.00000008 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.06145648 0.00052103 0.00017476 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.81291262 -0.00015914 -0.00007482 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.78416069 0.00002147 0.00000954 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.74480665 -0.00013957 -0.00009843 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.74263393 -0.00317684 -0.00286069 0.00000909 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.74177430 0.00520915 0.00471180 0.00002454 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.71792652 -0.00008342 -0.00006399 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.71026145 0.00000180 -0.00001312 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.49447980 0.00011389 0.00009687 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49434370 -0.00012099 -0.00011663 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.49356268 -0.00007078 -0.00006348 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.47957524 0.00000990 0.00001377 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.44646371 0.00004009 -0.00000039 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44564261 0.00002365 0.00007033 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44498520 0.00005985 0.00008211 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.43146404 0.00001450 0.00001715 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42545179 0.00007592 0.00010739 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.42333650 -0.00007200 0.00030706 -0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.37605995 -0.00001559 -0.00001632 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37542189 0.00019316 -0.00006435 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.12738894 -0.00072958 -0.00049007 0.00000036 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.12580739 0.00013928 0.00008445 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.83299626 -0.00213972 -0.00172609 0.00000369 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.80424433 0.00026801 0.00022055 0.00000006 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.76489028 -0.00109688 -0.00093245 0.00000102 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.76271757 -0.00016745 -0.00006333 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.76185794 0.00081669 0.00074170 0.00000061 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.73801015 -0.00001990 -0.00002377 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.73034509 -0.00004452 -0.00003882 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.51456344 0.00025684 0.00027225 0.00000007 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.51442734 0.00003778 0.00013444 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.51364632 -0.00036333 -0.00029420 0.00000011 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.49965887 -0.00000910 -0.00001774 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46654735 0.00010799 0.00018191 0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46572625 -0.00014187 -0.00012281 0.00000002 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46506884 0.00015344 0.00018184 0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.45154768 0.00003948 0.00004840 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44553542 -0.00047610 -0.00052864 0.00000025 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44342013 -0.00036365 -0.00044032 0.00000016 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39614358 -0.00027299 -0.00030165 0.00000008 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39550553 -0.00044421 -0.00048632 0.00000022 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.14747258 -0.00042808 -0.00031562 0.00000014 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.14589103 0.00034663 0.00024313 0.00000008 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.85659163 -0.00057434 -0.00034710 0.00000020 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.82783971 0.00006034 0.00003147 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.78848566 -0.00118051 -0.00103910 0.00000123 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.78631294 -0.00285120 -0.00256652 0.00000732 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.78545331 0.00506465 0.00452582 0.00002292 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.76160553 -0.00009425 -0.00007245 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.75394046 -0.00003064 -0.00004255 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.53815881 0.00035275 0.00038381 0.00000014 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.53802271 -0.00051910 -0.00059568 0.00000031 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.53724170 -0.00022837 -0.00013135 0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.52325425 0.00002479 0.00003257 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.49014273 -0.00005617 -0.00012071 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.48932162 0.00017847 0.00033388 0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.48866421 0.00045668 0.00050920 0.00000023 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.47514306 0.00001379 0.00001709 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.46913080 -0.00043048 -0.00044519 0.00000019 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.46701551 -0.00012104 0.00014636 -0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.41973896 -0.00037813 -0.00042830 0.00000016 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.41910091 0.00032339 0.00030080 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.17106796 -0.00152583 -0.00128089 0.00000195 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.16948640 0.00060804 0.00047033 0.00000029 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.11514936 -0.00008298 -0.00003595 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.08639744 0.00000892 0.00000370 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.04704339 0.00027864 0.00007273 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.04487067 -0.00024611 -0.00006384 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.04401104 0.00001766 0.00000441 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.02016326 0.00003335 0.00000365 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.01249819 0.00001013 0.00000103 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.20328346 -0.00002176 0.00002679 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.20341956 0.00004392 -0.00003766 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.20420057 -0.00002005 0.00002287 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.21818802 -0.00000679 0.00000825 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.25129955 -0.00011844 0.00010440 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.25212065 -0.00003647 0.00004391 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.25277806 0.00016054 -0.00013673 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.26629922 -0.00001144 0.00001318 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.27231147 -0.00015353 0.00014708 -0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.007 0.27442676 0.00040592 -0.00039721 -0.00000016 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.13192711 -0.00013607 -0.00009523 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.10317519 0.00001398 0.00000719 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.06382114 0.00022465 0.00007080 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.06164842 0.00130168 0.00046295 0.00000060 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.06078879 0.00033485 0.00011823 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.03694101 -0.00013835 -0.00002988 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.02927594 -0.00008732 -0.00001466 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.18650571 0.00009531 -0.00007961 -0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.008 0.18664181 0.00014646 -0.00012835 -0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.008 0.18742282 0.00001600 -0.00001482 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.20141027 0.00000105 -0.00000208 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.23452180 0.00029650 -0.00029695 -0.00000009 VJTIM 1 Mu1.0013 In1.016 In1.008 0.23534290 0.00004115 -0.00004526 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.008 0.23600031 0.00022642 -0.00021529 -0.00000005 VJTIM 1 Mu1.0015 In1.016 In1.008 0.24952147 0.00000567 -0.00000247 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.008 0.25553372 -0.00020304 0.00019803 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.008 0.25764901 -0.00016411 0.00016014 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.69791394 0.00056594 0.00047424 0.00000027 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.66916201 -0.00007543 -0.00006971 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.62980797 -0.00081883 -0.00080794 0.00000066 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.62763525 0.00051566 0.00051356 0.00000026 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.62677562 -0.00006167 -0.00006124 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.60292784 -0.00006485 -0.00007900 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.59526277 -0.00002536 -0.00002060 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.37948112 -0.00000853 0.00003401 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.37934502 -0.00001207 -0.00004161 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.37856401 0.00006612 0.00008347 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.36457656 -0.00000289 0.00000648 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.33146503 -0.00010902 -0.00007863 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.33064393 0.00005139 0.00005449 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.32998652 -0.00014102 -0.00018233 0.00000003 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.31646536 -0.00002528 -0.00001194 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.31045311 0.00018779 0.00023118 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.30833782 -0.00067194 -0.00072404 0.00000049 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.26106127 -0.00130579 -0.00148511 0.00000194 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26042321 0.00133637 0.00152668 0.00000204 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.01239026 0.00052582 0.00003195 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.01080871 0.00016940 0.00001352 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.75543338 0.00146062 0.00133846 0.00000195 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.72668145 -0.00015897 -0.00014654 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.68732741 -0.00085219 -0.00077808 0.00000066 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.68515469 -0.00603848 -0.00581042 0.00003509 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.68429506 -0.00136125 -0.00133844 0.00000182 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.66044727 0.00065679 0.00063994 0.00000042 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.65278221 0.00043537 0.00043100 0.00000019 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.43700056 0.00001396 -0.00002238 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.43686446 0.00028369 0.00022334 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.43608344 0.00025059 0.00022973 0.00000006 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.42209600 -0.00008191 -0.00008532 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.38898447 -0.00014001 -0.00005024 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.38816337 -0.00003763 0.00007869 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.38750596 -0.00023462 -0.00027213 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.37398480 0.00007147 0.00009414 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.36797254 0.00025637 0.00032114 0.00000008 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.36585725 0.00041051 0.00050448 0.00000021 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.31858070 -0.00117180 -0.00138402 0.00000162 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.31794265 -0.00102657 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In1.011 -0.43987244 -0.00000013 0.00000327 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.40676091 -0.00006838 -0.00005985 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.40593981 0.00004999 0.00009919 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.40528240 -0.00012061 -0.00010988 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.39176124 0.00000670 0.00001545 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.38574899 0.00016699 0.00019307 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.38363370 -0.00017486 -0.00020151 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.33635715 -0.00037636 -0.00044896 0.00000017 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.33571909 0.00046343 0.00056314 0.00000026 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.08768614 0.00019703 0.00007806 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.08610459 -0.00002485 -0.00000165 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.83756073 0.00036904 0.00031693 0.00000012 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.80880881 -0.00006791 -0.00006213 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.76945476 0.00033636 0.00036958 0.00000012 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.76728204 0.00485390 0.00447893 0.00002174 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.76642241 0.00087446 0.00080695 0.00000071 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.74257463 -0.00051712 -0.00048202 0.00000025 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.73490956 -0.00031346 -0.00029306 0.00000009 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.51912791 -0.00009078 -0.00011876 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.51899181 0.00005970 -0.00003253 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.51821080 0.00020529 0.00016595 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.50422335 0.00002784 0.00004282 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.47111183 -0.00005579 -0.00006645 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.47029072 0.00011330 0.00017379 0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.46963331 -0.00007973 -0.00012199 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.45611216 0.00001483 0.00001448 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.45009990 0.00019299 0.00022142 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.44798461 0.00022214 0.00019852 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.40070806 -0.00008564 -0.00011078 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.40007001 0.00017542 -0.00003035 -0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.15203705 -0.00004511 -0.00004031 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.15045550 -0.00016401 -0.00012012 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.85764437 0.00059321 0.00047906 0.00000028 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.82889244 -0.00007492 -0.00006147 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.78953840 0.00042787 0.00036237 0.00000016 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.78736568 -0.00004070 -0.00007133 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.78650605 -0.00013071 -0.00011039 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.76265827 0.00001714 0.00002396 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.75499320 0.00000809 0.00000605 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.53921155 -0.00003746 -0.00005461 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.53907545 -0.00006018 -0.00003116 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.53829444 0.00014873 0.00010585 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.52430699 0.00000206 0.00000247 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.49119546 -0.00011265 -0.00007820 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.49037436 0.00004713 0.00009123 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.48971695 0.00009014 0.00010213 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.47619579 0.00001673 0.00002098 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.47018354 -0.00011503 -0.00011396 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.46806825 0.00052389 0.00050036 0.00000026 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.42079170 0.00063680 0.00078465 0.00000050 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.42015364 -0.00034565 -0.00043521 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.17212069 -0.00001849 -0.00001314 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.17053914 -0.00006543 -0.00005957 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.88123974 0.00132741 0.00102466 0.00000136 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.85248782 -0.00018953 -0.00015060 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.81313377 0.00061511 0.00049287 0.00000030 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.81096106 0.00394319 0.00346675 0.00001367 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.81010143 0.00057650 0.00054319 0.00000031 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.78625364 -0.00042410 -0.00038017 0.00000016 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.77858858 -0.00023739 -0.00021539 0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.56280693 -0.00012304 -0.00013565 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.56267082 0.00040110 0.00043414 0.00000017 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.56188981 0.00036705 0.00035732 0.00000013 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.54790236 -0.00003429 -0.00003747 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.51479084 -0.00004226 0.00018328 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.51396973 0.00016044 0.00029463 0.00000005 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.51331233 -0.00019780 -0.00019117 0.00000004 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.49979117 0.00005694 0.00008615 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.49377891 0.00001326 0.00003663 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.49166362 -0.00016174 -0.00016679 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.44438707 0.00027286 0.00033281 0.00000009 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.44374902 -0.00010832 -0.00027352 0.00000003 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.19571607 0.00094726 0.00085713 0.00000081 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.19413452 -0.00014318 -0.00015493 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.89976577 0.00320271 0.00251954 0.00000807 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.87101384 -0.00039620 -0.00031951 0.00000013 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.83165980 0.00079217 0.00063201 0.00000050 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.82948708 -0.00072570 -0.00069815 0.00000051 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.82862745 -0.00068032 -0.00058168 0.00000040 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.80477967 0.00008302 0.00008143 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.79711460 0.00010340 0.00008300 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.58133295 -0.00037812 -0.00036340 0.00000014 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.58119685 -0.00031967 -0.00043726 0.00000014 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.58041584 0.00048383 0.00030986 0.00000015 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.56642839 -0.00000051 0.00003147 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.53331686 -0.00028599 -0.00051316 0.00000015 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.53249576 0.00040430 0.00045653 0.00000018 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.53183835 -0.00044899 -0.00050881 0.00000023 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.51831719 -0.00004716 -0.00006434 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.51230494 0.00031360 0.00034091 0.00000011 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.51018965 0.00036526 0.00042145 0.00000015 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.46291310 0.00035511 0.00040682 0.00000014 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.46227504 0.00022080 0.00032111 0.00000007 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.21424209 -0.00093990 -0.00084165 0.00000079 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.21266054 -0.00061896 -0.00055507 0.00000034 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.14443072 0.00016931 0.00009945 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.11567880 -0.00001736 -0.00000989 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.07632475 -0.00006506 -0.00002386 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.07415204 -0.00001833 -0.00000517 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.07329240 0.00011403 0.00003821 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.04944462 -0.00000059 -0.00000048 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.04177955 0.00000002 0.00000040 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.17400209 -0.00005277 0.00004000 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.17413820 -0.00001340 0.00000605 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.17491921 0.00002754 -0.00001749 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.18890666 0.00000111 -0.00000378 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.22201818 0.00006615 -0.00005497 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.22283929 0.00021959 -0.00017983 -0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.007 0.22349670 -0.00005250 0.00005128 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.23701785 0.00001727 -0.00002166 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24303011 -0.00021636 0.00020076 -0.00000004 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24514540 -0.00004034 0.00003713 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.29242195 0.00023784 -0.00026829 -0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29306000 -0.00022349 0.00024056 -0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.16120847 0.00002254 -0.00000108 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.13245655 -0.00000278 -0.00000087 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.09310250 -0.00012341 -0.00006402 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.09092979 -0.00021888 -0.00012706 0.00000003 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.09007015 0.00087619 0.00046135 0.00000040 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.06622237 -0.00003889 -0.00001397 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.05855731 -0.00002012 -0.00000735 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.15722434 0.00000128 -0.00000307 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.15736045 0.00002566 -0.00001580 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.15814146 0.00004689 -0.00003151 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.17212891 -0.00000008 0.00000201 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.20524043 0.00004166 -0.00001921 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.20606154 0.00007123 -0.00004686 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.008 0.20671895 -0.00005629 0.00005218 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.22024010 -0.00000571 0.00000726 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.008 0.22625236 -0.00021223 0.00019387 -0.00000004 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22836765 -0.00006191 0.00005495 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.008 0.27564420 0.00021285 -0.00023163 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.27628225 0.00018065 -0.00014309 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.72719530 -0.00111136 -0.00093895 0.00000104 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.69844338 0.00014457 0.00013299 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.65908933 0.00021444 0.00019683 0.00000004 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.65691662 -0.00008387 -0.00009364 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.65605698 -0.00058928 -0.00057010 0.00000034 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.63220920 0.00004831 0.00005011 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.62454413 0.00001072 0.00002177 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.40876248 0.00005992 0.00006855 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.40862638 -0.00001411 -0.00002491 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.40784537 -0.00007004 -0.00006389 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.39385792 0.00001271 0.00000397 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.36074640 0.00016452 0.00012628 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.35992529 -0.00015207 -0.00020684 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.35926788 0.00016754 0.00017634 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.34574673 0.00004765 0.00001355 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33973447 0.00052479 0.00054054 0.00000028 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33761918 0.00018516 0.00016421 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29034263 -0.00039018 -0.00047893 0.00000019 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28970458 0.00049914 0.00059462 0.00000030 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04167163 -0.00011853 0.00000205 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.04009007 0.00035439 0.00005200 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.78471474 0.00010680 0.00013816 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.75596282 -0.00000183 -0.00000396 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.71660877 0.00025222 0.00024530 0.00000006 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.71443605 0.00111046 0.00111969 0.00000124 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.71357642 -0.00393619 -0.00372933 0.00001468 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.68972864 0.00017458 0.00015432 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.68206357 0.00008068 0.00006415 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.46628192 0.00004280 0.00003112 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.46614582 -0.00004809 -0.00002191 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.46536481 -0.00003851 -0.00002690 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.45137736 0.00000613 0.00000477 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.41826584 0.00000553 0.00008781 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.41744473 0.00014837 0.00017235 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.41678732 0.00013179 0.00014599 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.40326616 0.00004502 0.00005540 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.39725391 0.00045304 0.00047317 0.00000021 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.39513862 0.00001171 0.00005655 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.34786207 -0.00037008 -0.00045638 0.00000017 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.34722402 -0.00026260 -0.00074549 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.09919106 0.00030010 0.00013815 0.00000004 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.09760951 0.00036607 0.00016749 0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.80249118 -0.00083379 -0.00070838 0.00000059 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.77373926 0.00010868 0.00009761 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.73438521 -0.00012250 -0.00011911 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.73221250 -0.00024702 -0.00022580 0.00000006 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.73135286 -0.00037677 -0.00035286 0.00000013 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.70750508 0.00005511 0.00005194 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.69984001 0.00001827 0.00001843 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.48405836 0.00012281 0.00013026 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.48392226 0.00001914 0.00000653 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.48314125 -0.00016239 -0.00016206 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.46915380 0.00000125 -0.00000063 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.43604228 0.00008047 0.00000878 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.43522117 -0.00011513 -0.00017933 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43456376 0.00012465 0.00014465 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.42104261 -0.00002144 -0.00004411 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41503035 0.00005327 0.00006456 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.41291506 -0.00005681 -0.00006230 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36563851 -0.00020940 -0.00025356 0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36500046 0.00006919 0.00005355 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.11696751 -0.00011567 -0.00003660 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.11538595 0.00016681 0.00006431 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.86684209 0.00005243 0.00007116 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.83809017 -0.00000974 -0.00001277 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.79873612 0.00000366 0.00002669 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.79656341 -0.00098728 -0.00085765 0.00000085 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.79570378 0.00351585 0.00304508 0.00001071 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.77185599 -0.00015495 -0.00013205 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.76419093 -0.00005860 -0.00004585 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.54840928 0.00001566 -0.00001011 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.54827317 0.00003564 0.00004851 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54749216 -0.00002571 -0.00003675 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.53350471 0.00002325 0.00001423 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.50039319 0.00011382 0.00011560 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.49957208 0.00000429 -0.00001973 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49891468 -0.00000052 -0.00000223 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.48539352 0.00000634 0.00000565 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.47938126 0.00011684 0.00013108 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47726597 0.00017875 0.00014842 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.42998942 -0.00001892 -0.00002722 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.42935137 -0.00077648 -0.00032494 0.00000025 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.18131842 0.00063591 0.00055239 0.00000035 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.17973687 -0.00004645 -0.00003919 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.88692573 -0.00120923 -0.00096097 0.00000116 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.85817381 0.00015737 0.00012746 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.81881976 -0.00044663 -0.00035628 0.00000016 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.81664705 -0.00057571 -0.00045603 0.00000026 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.81578741 0.00005883 0.00004666 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.79193963 0.00007100 0.00005796 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.78427456 0.00001918 0.00001157 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.56849291 0.00017988 0.00013851 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.56835681 0.00000813 0.00000511 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.56757580 -0.00019104 -0.00016463 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.55358835 0.00000148 -0.00000055 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.52047683 0.00002223 -0.00005885 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.51965572 0.00000484 -0.00005886 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.51899831 0.00008719 0.00009910 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.50547716 -0.00005530 -0.00006284 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.49946490 -0.00047467 -0.00044658 0.00000021 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.49734961 -0.00019403 -0.00017155 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.45007306 0.00000489 0.00002815 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.44943501 -0.00040354 -0.00051786 0.00000021 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.20140206 -0.00016579 -0.00015746 0.00000003 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.19982050 -0.00003902 -0.00002503 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.91052111 0.00002348 0.00006161 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.88176918 -0.00001115 -0.00001549 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.84241514 -0.00043080 -0.00036884 0.00000016 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.84024242 -0.00064087 -0.00062038 0.00000040 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.83938279 0.00288133 0.00248959 0.00000717 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.81553501 -0.00015362 -0.00011848 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.80786994 -0.00007569 -0.00005856 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.59208829 0.00017645 0.00017085 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.59195219 -0.00025486 -0.00021875 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.59117117 -0.00016119 -0.00005111 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.57718373 0.00001021 0.00001106 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.54407220 0.00032926 0.00037759 0.00000012 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.54325110 0.00011637 0.00020257 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.54259369 0.00016317 0.00018096 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.52907253 0.00003389 0.00005426 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.52306028 -0.00038633 -0.00034535 0.00000013 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.52094499 -0.00002430 -0.00005588 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.47366844 -0.00015887 -0.00017226 0.00000003 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.47303038 0.00047051 0.00092424 0.00000043 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.22499743 -0.00150945 -0.00137292 0.00000207 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.22341588 0.00032770 0.00028261 0.00000009 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.92904713 0.00082599 0.00059117 0.00000049 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.90029521 -0.00009899 -0.00006947 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.86094116 0.00035807 0.00029053 0.00000010 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.85876845 0.00079711 0.00066922 0.00000053 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.85790881 -0.00178853 -0.00150033 0.00000268 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.83406103 0.00005326 0.00003377 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.82639596 0.00002093 0.00002329 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.61061431 -0.00025589 -0.00020198 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.61047821 0.00023468 0.00023331 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60969720 0.00011084 0.00001054 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.59570975 0.00002359 0.00000763 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.56259823 -0.00006012 0.00002071 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.56177712 0.00010209 -0.00016714 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.56111971 -0.00012019 -0.00014276 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.54759856 -0.00003538 -0.00005247 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.54158630 0.00006659 0.00008597 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.53947101 -0.00001202 -0.00003789 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.49219446 0.00011207 0.00012759 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49155641 0.00025756 0.00011452 0.00000003 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.24352346 0.00334139 0.00317122 0.00001060 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.24194190 -0.00040971 -0.00038028 0.00000016 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.95369524 -0.00208590 -0.00159145 0.00000332 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.92494332 0.00027228 0.00020926 0.00000006 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.88558927 -0.00047910 -0.00036828 0.00000018 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.88341656 -0.00087651 -0.00069215 0.00000061 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.88255693 0.00012330 0.00009350 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.85870914 0.00009804 0.00007846 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.85104408 0.00002737 0.00002089 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.63526243 0.00030157 0.00023581 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.63512632 0.00005970 0.00002657 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.63434531 -0.00033754 -0.00025989 0.00000009 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.62035786 -0.00000783 -0.00000943 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.58724634 0.00032595 0.00007605 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.58642523 0.00003926 -0.00017295 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.58576783 0.00019988 0.00021693 0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.57224667 -0.00003865 -0.00007302 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.56623441 -0.00029909 -0.00027128 0.00000008 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.56411912 -0.00021629 -0.00018551 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.51684257 -0.00023311 -0.00025893 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.51620452 -0.00035090 -0.00038181 0.00000013 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.26817157 -0.00066504 -0.00066721 0.00000044 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.26659002 0.00013722 0.00013717 0.00000002 VJTIM 1 Mu1.0001 In2.004 In2.003 0.03228152 -0.00001165 0.00000164 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.06103345 0.00000268 -0.00000097 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.10038749 0.00044431 -0.00026359 -0.00000012 VJTIM 1 Mu1.0004 In2.004 In2.003 0.10256021 0.00007919 -0.00004603 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 0.10341984 0.00010127 -0.00005653 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.12726762 -0.00001867 0.00001117 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.13493269 -0.00000566 0.00000419 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.03696615 0.00001728 0.00000307 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.00821423 0.00000025 0.00000005 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 0.03113982 -0.00055565 0.00010513 -0.00000006 VJTIM 1 Mu1.0004 In2.005 In2.003 0.03331254 -0.00007926 0.00001527 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.03417217 -0.00012211 0.00002236 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.05801995 0.00001672 -0.00000477 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.06568502 0.00000628 -0.00000281 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.28146667 -0.00000402 0.00000742 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.28160277 -0.00004155 0.00003789 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.28238378 -0.00002034 0.00002027 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.29637123 0.00000333 -0.00000290 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.65986164 -0.00018621 -0.00018300 0.00000003 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.63110971 0.00002176 0.00002273 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.59175567 0.00376908 0.00386268 0.00001456 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.58958295 0.00029642 0.00031464 0.00000009 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.58872332 -0.00006086 -0.00007455 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.56487553 -0.00003383 -0.00002868 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.55721047 -0.00000987 -0.00001707 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.34142882 -0.00002536 -0.00002413 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.34129272 -0.00002956 -0.00002314 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.34051170 -0.00005372 -0.00004451 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.32652425 0.00000998 0.00000966 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.29341273 0.00008694 0.00009456 0.00000001 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.29259163 0.00002546 -0.00001034 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.29193422 -0.00001307 -0.00003509 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.27841306 0.00001239 0.00000860 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27240080 -0.00000484 -0.00006953 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.27028551 0.00011943 0.00012245 0.00000001 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.22300896 0.00001075 -0.00023526 0.00000000 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.22237091 0.00009370 0.00009087 0.00000001 VJTIM 1 Mu1.0020 In2.005 In2.004 0.02566204 -0.00012779 0.00001772 0.00000000 VJTIM 1 Mu1.0021 In2.005 In2.004 0.02724359 0.00052726 -0.00009052 -0.00000005 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.09412983 0.00000965 0.00000463 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.06537791 0.00000123 0.00000034 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.02602386 0.00118634 0.00018568 0.00000022 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.02385115 0.00039225 0.00005074 0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.02299151 0.00024607 0.00002880 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.003 0.00085627 -0.00002871 0.00000012 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 0.00852134 -0.00002933 0.00000143 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.22430299 0.00014152 -0.00013044 -0.00000002 VJTIM 1 Mu1.0009 In2.006 In2.003 0.22443909 0.00016717 -0.00013110 -0.00000002 VJTIM 1 Mu1.0010 In2.006 In2.003 0.22522010 0.00008673 -0.00008641 -0.00000001 VJTIM 1 Mu1.0011 In2.006 In2.003 0.23920755 -0.00000871 0.00000567 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.003 0.27231907 0.00022339 -0.00021751 -0.00000005 VJTIM 1 Mu1.0013 In2.006 In2.003 0.27314018 0.00030701 -0.00030264 -0.00000009 VJTIM 1 Mu1.0014 In2.006 In2.003 0.27379759 0.00029525 -0.00030780 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0.00005178 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.003 0.23355134 -0.00000547 -0.00000083 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.003 0.23956360 0.00002331 -0.00002330 0.00000000 VJTIM 1 Mu1.0017 In2.008 In2.003 0.24167889 -0.00010442 0.00009814 -0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.003 0.28895544 0.00008123 -0.00002721 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.003 0.28959349 0.00002667 -0.00003081 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.77079272 -0.00029856 -0.00024725 0.00000007 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.74204079 0.00003664 0.00003192 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.70268675 0.00409155 0.00394120 0.00001613 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.70051403 0.00049765 0.00048543 0.00000024 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.69965440 -0.00011559 -0.00010235 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.67580662 -0.00004592 -0.00005393 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.66814155 -0.00002351 -0.00002215 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 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0.00007650 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.006 -0.50762795 -0.00028419 -0.00024839 0.00000007 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.46035140 0.00047929 0.00096853 0.00000046 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.45971335 -0.00028395 -0.00032365 0.00000009 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.21168040 -0.00035090 -0.00030834 0.00000011 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.21009884 0.00158564 0.00141960 0.00000225 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.91050145 -0.00012888 -0.00008409 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.88174953 0.00001541 0.00001210 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.84239548 -0.00189308 -0.00162195 0.00000307 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.84022277 -0.00013915 -0.00012507 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.83936314 0.00020674 0.00016842 0.00000003 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.81551535 0.00000002 0.00000550 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.80785029 -0.00000093 -0.00000342 0.00000000 VJTIM 1 Mu1.0008 In2.008 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0.00000004 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.22339623 0.00383742 0.00351787 0.00001350 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.16439271 -0.00007507 -0.00004304 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.13564079 0.00000486 0.00000258 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.09628674 0.00055371 0.00027515 0.00000015 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.09411403 0.00028775 0.00013766 0.00000004 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.09325440 -0.00039046 -0.00018225 0.00000007 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.06940661 -0.00000223 -0.00000107 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.06174155 -0.00000149 -0.00000058 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.15404010 0.00007270 -0.00005432 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.15417621 0.00007909 -0.00005594 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.15495722 -0.00002965 0.00002555 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.16894467 -0.00000497 0.00000156 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.20205619 0.00025116 -0.00021312 -0.00000005 VJTIM 1 Mu1.0013 In2.009 In2.003 0.20287730 -0.00033856 0.00028836 -0.00000010 VJTIM 1 Mu1.0014 In2.009 In2.003 0.20353470 0.00036855 -0.00031366 -0.00000012 VJTIM 1 Mu1.0015 In2.009 In2.003 0.21705586 0.00000742 -0.00000666 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22306812 0.00032825 -0.00029658 -0.00000010 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22518341 0.00030627 -0.00027568 -0.00000008 VJTIM 1 Mu1.0018 In2.009 In2.003 0.27245996 0.00006630 -0.00006402 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27309801 0.00008039 -0.00007931 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.78728820 0.00077709 0.00057828 0.00000045 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.75853628 -0.00010287 -0.00008006 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.71918223 -0.00181390 -0.00162050 0.00000294 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.71700951 -0.00086768 -0.00076744 0.00000067 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.71614988 0.00119349 0.00105737 0.00000126 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.69230210 0.00000619 0.00000741 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.68463703 0.00001965 0.00001579 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.46885538 -0.00009679 -0.00011394 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.46871928 0.00023580 0.00019066 0.00000004 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.46793827 0.00037497 0.00035526 0.00000013 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.45395082 -0.00005344 -0.00005711 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.42083930 -0.00055511 -0.00059708 0.00000033 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.42001819 0.00055303 0.00062961 0.00000035 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.41936078 -0.00066162 -0.00073283 0.00000048 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.40583962 -0.00003452 -0.00003470 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.39982737 -0.00082287 -0.00085556 0.00000070 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.39771208 -0.00078492 -0.00082820 0.00000065 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.35043553 -0.00018206 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In2.005 -0.53718594 -0.00018181 -0.00012730 0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.52319849 0.00001600 0.00001052 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.49008697 0.00003495 0.00004094 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.48926586 -0.00002912 -0.00003752 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.48860845 0.00004257 0.00005044 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.47508730 0.00000437 0.00000461 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.46907504 0.00014785 0.00018166 0.00000003 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46695975 0.00013751 0.00015225 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.41968320 -0.00000948 0.00000072 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.41904515 0.00002734 0.00002870 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.17101220 -0.00006839 -0.00005415 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.16943065 0.00006802 0.00005218 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.91369955 0.00164767 0.00110653 0.00000182 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.88494763 -0.00018214 -0.00012444 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.84559358 0.00212434 0.00172488 0.00000366 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.84342087 0.00113003 0.00090975 0.00000103 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.84256124 -0.00141750 -0.00113575 0.00000161 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.81871345 -0.00000940 -0.00000866 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.81104839 0.00001523 0.00001023 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.59526674 -0.00055158 -0.00056632 0.00000031 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.59513063 0.00013796 0.00005929 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.59434962 0.00115728 0.00107932 0.00000125 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.58036217 -0.00007437 -0.00006956 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.54725065 -0.00059133 -0.00062044 0.00000037 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.54642954 0.00044339 0.00051463 0.00000023 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.54577214 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In2.007 -0.83201083 -0.00000007 -0.00000128 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.82434577 0.00000870 0.00000636 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.60856412 -0.00024768 -0.00020121 0.00000005 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.60842802 -0.00000434 0.00000541 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.60764700 0.00042427 0.00035795 0.00000015 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.59365955 -0.00002869 -0.00003327 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.56054803 -0.00023146 -0.00023486 0.00000005 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.55972693 0.00017941 0.00020026 0.00000004 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.55906952 -0.00027553 -0.00027634 0.00000008 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.54554836 -0.00000953 -0.00000932 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.53953610 -0.00001338 -0.00001692 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.53742081 -0.00000472 -0.00000791 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.49014426 0.00000043 -0.00001026 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.48950621 -0.00000757 -0.00000954 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.24147326 0.00036365 0.00034061 0.00000012 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.23989171 -0.00054991 -0.00051469 0.00000028 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.96746696 -0.00010814 -0.00008433 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.93871503 0.00001031 0.00001218 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.89936098 -0.00043239 -0.00033920 0.00000015 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.89718827 -0.00021110 -0.00016470 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.89632864 0.00027524 0.00021256 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.87248085 0.00000204 0.00000256 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.86481579 0.00000017 -0.00000046 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.64903414 0.00014365 0.00007729 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.64889804 0.00009655 0.00004051 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 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VJTIM 2 Mu2.0005 In2.001 In1.004 4.19781321 0.10987308 -0.02627579 -0.00288700 VJTIM 2 Mu2.0006 In2.001 In1.004 4.19910612 -0.13259488 0.03170005 -0.00420326 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16197113 0.14375369 -0.03477303 -0.00499875 VJTIM 2 Mu2.0022 In2.002 In1.005 4.20994043 0.10707491 -0.02560099 -0.00274122 VJTIM 2 Mu2.0001 In2.003 In1.009 0.09103334 -0.00013755 0.00007044 -0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.009 0.09190055 0.00010936 -0.00005664 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.009 0.12012576 -0.00001968 0.00001288 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.16000736 -0.00050680 0.00045248 -0.00000023 VJTIM 2 Mu2.0005 In2.003 In1.009 0.16086989 -0.00054814 0.00050246 -0.00000028 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16216280 -0.00016655 0.00015719 -0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.009 0.18875488 0.00009140 -0.00009035 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.009 0.23111900 0.00009254 -0.00010384 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.03351390 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In1.011 0.08686692 -0.00014816 0.00008638 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.011 0.11345900 0.00007510 -0.00005117 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.15582312 -0.00011831 0.00010186 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.04861345 -0.00005299 -0.00001542 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.04774624 -0.00002300 -0.00000814 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.01952103 -0.00000152 -0.00000010 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.02036057 0.00013589 -0.00002229 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.02122310 -0.00056072 0.00007536 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.012 0.02251600 -0.00009159 0.00000679 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.04910809 0.00002366 -0.00000620 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.09147221 0.00238476 -0.00131813 -0.00000314 VJTIM 2 Mu2.0009 In2.003 In1.012 0.27061252 0.00003831 -0.00004087 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.27083397 -0.00002163 0.00002647 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27163475 -0.00011300 0.00011096 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.28604891 0.00000413 -0.00000366 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.06869709 0.00000425 -0.00000123 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.06782988 -0.00000521 0.00000038 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.03960467 0.00000011 -0.00000010 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.00027693 -0.00071471 0.00000117 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.013 0.00113946 -0.00050792 0.00000298 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 0.00243237 -0.00001503 -0.00000041 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 0.02902445 0.00009687 -0.00001571 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.07138857 -0.00013416 0.00005940 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.013 0.25052888 -0.00012185 0.00011424 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.013 0.25075033 0.00003232 -0.00002811 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25155111 -0.00018987 0.00017299 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.013 0.26596527 0.00000624 -0.00000521 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.013 0.29852148 0.00009871 -0.00009500 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.09229247 0.00010286 0.00005597 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.09142525 0.00008303 0.00004838 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.06320004 0.00000089 0.00000043 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.02331844 0.00007638 0.00001409 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.02245592 -0.00084605 -0.00010567 0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.02116301 -0.00041926 -0.00005735 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.014 0.00542907 0.00003588 -0.00000102 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.04779319 0.00173966 -0.00052131 -0.00000091 VJTIM 2 Mu2.0009 In2.003 In1.014 0.22693350 -0.00012175 0.00009796 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.014 0.22715495 0.00004427 -0.00004178 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.22795574 -0.00021842 0.00018811 -0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.014 0.24236990 0.00000913 -0.00000761 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.27492610 0.00011868 -0.00012286 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27652145 -0.00029656 0.00029111 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.014 0.27732443 -0.00034041 0.00034488 -0.00000012 VJTIM 2 Mu2.0016 In2.003 In1.014 0.29217607 0.00003188 -0.00001739 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29587691 -0.00019981 0.00023390 -0.00000005 VJTIM 2 Mu2.0018 In2.003 In1.014 0.29810691 -0.00025123 0.00026223 -0.00000007 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.11081849 -0.00005753 -0.00003349 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.10995128 0.00012155 0.00006400 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.08172607 -0.00000934 -0.00000412 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.04184447 0.00107166 0.00026354 0.00000028 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.04098194 -0.00162621 -0.00039510 0.00000064 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.03968903 0.00037304 0.00008101 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.01309695 0.00000708 0.00000061 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.02926717 -0.00065656 0.00012104 -0.00000008 VJTIM 2 Mu2.0009 In2.003 In1.015 0.20840748 0.00018412 -0.00017204 -0.00000003 VJTIM 2 Mu2.0010 In2.003 In1.015 0.20862893 -0.00012909 0.00012891 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.015 0.20942971 -0.00017076 0.00015717 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.015 0.22384387 0.00000347 -0.00000242 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.25640008 -0.00027295 0.00026650 -0.00000007 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25799543 0.00033663 -0.00032224 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.015 0.25879840 -0.00027504 0.00027069 -0.00000007 VJTIM 2 Mu2.0016 In2.003 In1.015 0.27365004 -0.00000608 -0.00000423 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27735088 0.00029541 -0.00033681 -0.00000010 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27958088 -0.00018784 0.00018089 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.13546660 -0.00007591 -0.00006229 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.13459939 0.00002409 0.00002612 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.10637418 -0.00000957 -0.00000560 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.06649258 -0.00128406 -0.00050016 0.00000064 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.06563005 -0.00033376 -0.00011598 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.06433715 -0.00015704 -0.00004498 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.03774506 0.00014131 0.00003071 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 0.00461905 -0.00005187 0.00000152 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.18375937 -0.00012515 0.00010786 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.016 0.18398082 0.00005699 -0.00005168 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.18478160 -0.00010306 0.00008566 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.19919576 -0.00000166 0.00000090 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.23175197 0.00015366 -0.00014040 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.016 0.23334732 -0.00016133 0.00015367 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.016 0.23415029 -0.00016608 0.00016311 -0.00000003 VJTIM 2 Mu2.0016 In2.003 In1.016 0.24900193 0.00000341 -0.00000396 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.016 0.25270277 -0.00036789 0.00035900 -0.00000013 VJTIM 2 Mu2.0018 In2.003 In1.016 0.25493277 -0.00017518 0.00017530 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.16474797 -0.00002397 -0.00002138 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.16388075 0.00008792 0.00006929 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.13565554 -0.00000979 -0.00000662 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.09577394 0.00032175 0.00017714 0.00000006 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09491142 -0.00114898 -0.00061265 0.00000070 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.09361851 0.00005124 0.00002267 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.06702643 0.00004632 0.00001746 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.02466231 0.00023361 0.00003582 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.15447800 -0.00000486 0.00000062 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.15469945 -0.00005876 0.00004356 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.15550024 -0.00010022 0.00008661 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.16991440 -0.00000460 0.00000510 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.20247060 0.00007011 -0.00007447 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.017 0.20406595 -0.00001970 0.00002017 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.20486893 -0.00026714 0.00023235 -0.00000006 VJTIM 2 Mu2.0016 In2.003 In1.017 0.21972057 -0.00000433 0.00001595 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.017 0.22342141 0.00012509 -0.00010594 -0.00000001 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22565141 -0.00018083 0.00016166 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.017 0.27141226 0.00008739 -0.00014611 -0.00000001 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27513018 -0.00014231 0.00014955 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.05090243 -0.00015548 0.00003927 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.007 0.05176965 0.00012545 -0.00003230 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.07999486 -0.00001826 0.00000845 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.11987646 -0.00027258 0.00013427 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.007 0.12073898 -0.00027509 0.00014623 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.007 0.12203189 -0.00019290 0.00014278 -0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.007 0.14862397 0.00004113 -0.00003241 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19098809 0.00026202 -0.00026109 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.008 0.03412468 -0.00001343 0.00000240 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.03499190 -0.00000132 0.00000340 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.06321711 0.00000070 -0.00000068 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.10309871 0.00031916 -0.00021503 -0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.008 0.10396123 -0.00022955 0.00013236 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.10525414 0.00076000 -0.00048391 -0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.008 0.13184622 -0.00001575 0.00001353 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.17421034 -0.00196730 0.00186827 -0.00000368 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.53186215 0.00078569 0.00077232 0.00000061 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.53099493 -0.00058282 -0.00056732 0.00000033 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.50276972 0.00011423 0.00012298 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.46288812 0.00201611 0.00199419 0.00000402 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46202560 0.00181675 0.00183539 0.00000333 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.46073269 0.00044022 0.00051772 0.00000023 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.43414061 -0.00033698 -0.00036944 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39177649 -0.00039205 -0.00042883 0.00000017 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21263618 0.00000679 0.00000835 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.21241473 0.00006389 0.00003356 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21161394 -0.00005371 -0.00001771 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.19719978 0.00004340 0.00002497 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.16464358 -0.00005070 -0.00004942 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16304823 -0.00014218 -0.00009898 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16224525 -0.00004767 -0.00001869 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.14739361 -0.00000670 0.00001123 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14369277 -0.00003849 -0.00004884 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.14146277 -0.00006217 -0.00006803 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09570192 0.00005651 0.00003743 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.09198400 -0.00010638 -0.00005967 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10658930 0.00001347 -0.00000798 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15455860 0.00023369 -0.00018396 -0.00000004 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15603446 -0.00022106 0.00017777 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20400044 -0.00006751 0.00006596 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.58938158 -0.00028959 -0.00029879 0.00000009 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.58851437 -0.00038474 -0.00037193 0.00000014 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.56028916 -0.00000259 -0.00000548 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.52040756 -0.00191012 -0.00216444 0.00000413 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.51954503 0.00235909 0.00257619 0.00000608 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.51825213 -0.00305406 -0.00338982 0.00001035 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.49166004 0.00001739 0.00002952 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44929593 0.00870462 0.00971278 0.00008455 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.27015562 0.00006513 0.00004651 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.26993416 -0.00003946 -0.00002467 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.26913338 -0.00004671 -0.00003306 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.25471922 -0.00000981 -0.00000949 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.22216302 0.00001579 -0.00001890 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.22056766 0.00006913 0.00009813 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.21976469 0.00008874 0.00006578 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.20491305 0.00002615 0.00001137 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.20121221 -0.00019532 -0.00016328 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.19898221 0.00018740 0.00015324 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.15322135 0.00062388 0.00058765 0.00000037 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.14950344 0.00061012 0.00056223 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.010 0.04906986 -0.00020770 0.00006948 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.010 0.09703916 -0.00067424 0.00034644 -0.00000023 VJTIM 2 Mu2.0023 In2.004 In1.010 0.09851502 -0.00062854 0.00032236 -0.00000020 VJTIM 2 Mu2.0024 In2.004 In1.010 0.14648101 0.00306440 -0.00245174 -0.00000751 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.60715803 0.00062289 0.00061023 0.00000038 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.60629081 -0.00050870 -0.00049520 0.00000025 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.57806560 0.00009009 0.00009259 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.53818400 0.00183594 0.00192151 0.00000353 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.53732148 0.00213080 0.00226158 0.00000482 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.53602857 0.00025995 0.00030814 0.00000008 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.50943649 -0.00033756 -0.00036970 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.46707237 0.00050111 0.00054243 0.00000027 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28793206 -0.00001292 0.00001243 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28771061 0.00007527 0.00007922 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28690982 -0.00010286 -0.00006797 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.27249566 0.00002929 0.00002671 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.23993946 -0.00005811 -0.00008565 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23834411 -0.00009894 -0.00009296 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23754113 0.00001426 0.00004506 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.22268949 0.00005300 0.00005479 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21898865 0.00019929 0.00019334 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21675865 0.00021118 0.00020040 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17099780 -0.00056178 -0.00048513 0.00000027 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16727988 0.00053247 0.00046856 0.00000025 VJTIM 2 Mu2.0021 In2.004 In1.011 0.03129342 0.00000633 -0.00000086 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.07926272 -0.00023179 0.00009377 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.011 0.08073858 0.00025018 -0.00010305 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.12870456 -0.00001290 0.00000152 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.67150894 0.00001820 0.00000595 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.67064173 -0.00047355 -0.00047203 0.00000022 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.64241651 0.00003342 0.00003367 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.60253491 -0.00066324 -0.00074747 0.00000050 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.60167239 0.00190750 0.00201231 0.00000384 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.60037948 0.00264132 0.00260180 0.00000687 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.57378740 -0.00007556 -0.00007444 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.53142328 -0.01039395 -0.01090012 0.00011330 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35228297 0.00000601 -0.00000726 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35206152 0.00004568 0.00005267 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35126073 -0.00007532 -0.00005251 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.33684658 0.00001478 0.00001510 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30429037 0.00005956 0.00007819 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30269502 0.00002766 -0.00000719 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30189204 0.00016347 0.00017771 0.00000003 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.28704040 -0.00000393 -0.00000026 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28333957 -0.00009679 -0.00008296 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28110956 0.00003245 0.00010669 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23534871 -0.00007427 -0.00003833 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23163079 0.00025079 0.00002526 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.03305749 -0.00003972 -0.00001120 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.01491181 -0.00028261 0.00002252 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.012 0.01638766 -0.00087646 0.00008606 -0.00000008 VJTIM 2 Mu2.0024 In2.004 In1.012 0.06435365 0.00039878 -0.00014539 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.69159258 0.00060534 0.00060607 0.00000037 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.69072536 -0.00038505 -0.00039443 0.00000015 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.66250015 0.00007522 0.00007778 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.62261855 0.00300357 0.00303850 0.00000913 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.62175603 0.00252141 0.00247014 0.00000623 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.62046312 0.00022230 0.00015551 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.59387104 -0.00048087 -0.00048588 0.00000023 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55150692 0.00057976 0.00060182 0.00000035 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.37236661 -0.00001442 0.00002105 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.37214516 0.00008458 0.00011151 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37134437 -0.00009912 -0.00009031 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35693021 0.00003085 0.00003765 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.32437401 -0.00015693 -0.00016262 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32277866 0.00007181 0.00006002 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32197568 0.00022228 0.00020576 0.00000005 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.30712404 0.00004964 0.00004774 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.30342320 0.00024248 0.00031452 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30119320 0.00022774 0.00030422 0.00000007 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25543235 -0.00095535 -0.00102092 0.00000098 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25171443 0.00089365 0.00097800 0.00000087 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.05314113 0.00002429 0.00000839 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.00517183 -0.00042142 -0.00001209 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.00369597 0.00064900 0.00001356 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.013 0.04427001 0.00014832 -0.00004147 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.71518795 -0.00051057 -0.00046941 0.00000024 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.71432074 -0.00082621 -0.00075833 0.00000063 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.68609553 -0.00000177 -0.00000158 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.64621393 -0.00044947 -0.00045189 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.64535140 0.00369017 0.00353532 0.00001305 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.64405849 0.00310316 0.00316540 0.00000982 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.61746641 -0.00020909 -0.00019793 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.57510229 -0.00773992 -0.00813938 0.00006300 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.39596198 0.00001580 0.00004504 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.39574053 0.00007336 0.00006102 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.39493975 -0.00012665 -0.00010338 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.38052559 0.00002072 0.00001744 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.34796938 0.00004357 -0.00004884 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.34637403 0.00037962 0.00043938 0.00000017 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.34557106 0.00015069 0.00019182 0.00000003 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.33071942 0.00001228 0.00000224 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.32701858 -0.00015095 -0.00022600 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32478858 0.00010426 0.00018952 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.27902772 -0.00064367 -0.00047841 0.00000031 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.27530981 0.00049262 0.00039047 0.00000019 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.07673650 -0.00049374 -0.00019644 0.00000010 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.02876721 -0.00098499 -0.00015572 0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.02729135 0.00163563 0.00024862 0.00000041 VJTIM 2 Mu2.0024 In2.004 In1.014 0.02067464 0.00246245 -0.00031021 -0.00000076 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.73371397 -0.00028922 -0.00026198 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.73284676 -0.00174246 -0.00153107 0.00000267 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.70462155 0.00009177 0.00008302 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.66473995 -0.00404218 -0.00387708 0.00001567 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.66387742 0.00654044 0.00637609 0.00004170 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.66258452 -0.00170001 -0.00162659 0.00000277 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.63599243 -0.00007145 -0.00007467 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.59362832 0.00294676 0.00300590 0.00000886 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41448801 0.00007274 -0.00004875 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41426656 0.00009421 0.00014018 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41346577 -0.00022482 -0.00017182 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.39905161 0.00004011 0.00004659 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.36649541 0.00045618 0.00055548 0.00000025 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36490006 -0.00048410 -0.00053909 0.00000026 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36409708 0.00051867 0.00049239 0.00000026 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.34924544 -0.00000984 0.00000966 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34554460 -0.00060692 -0.00036048 0.00000022 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34331460 0.00046066 0.00047807 0.00000022 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.29755375 -0.00046086 -0.00069742 0.00000032 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29383583 -0.00010778 0.00001296 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.09526253 0.00014149 0.00002352 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.04729323 -0.00015548 -0.00004399 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.04581737 -0.00394230 -0.00101560 0.00000400 VJTIM 2 Mu2.0024 In2.004 In1.015 0.00214862 -0.00188757 0.00002435 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.75836209 0.00120298 0.00112033 0.00000135 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.75749488 -0.00023713 -0.00026112 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.72926966 0.00011908 0.00011441 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.68938806 0.00549288 0.00529733 0.00002910 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.68852554 0.00179843 0.00170645 0.00000307 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.68723263 0.00066563 0.00058890 0.00000039 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.66064055 -0.00067947 -0.00066013 0.00000045 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.61827643 0.00024009 0.00024546 0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.43913612 -0.00006684 -0.00000447 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.43891467 0.00011206 0.00010503 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.43811388 -0.00012305 -0.00010068 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.42369973 0.00005000 0.00005281 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.39114352 -0.00026632 -0.00024914 0.00000007 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.38954817 0.00003730 -0.00011189 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.38874519 -0.00005348 -0.00013107 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.37389355 0.00007382 0.00010719 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.37019272 0.00066332 0.00068005 0.00000045 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.36796271 0.00024157 0.00030718 0.00000007 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.32220186 -0.00094952 -0.00129674 0.00000123 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.31848394 0.00117672 0.00138008 0.00000162 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.11991064 -0.00002217 -0.00000157 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.07194134 -0.00007452 -0.00002970 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.07046549 0.00123728 0.00045191 0.00000056 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.02249950 -0.00165147 -0.00021112 0.00000035 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.78764345 -0.00001464 -0.00001579 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.78677624 -0.00122439 -0.00105476 0.00000129 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.75855103 0.00007920 0.00006688 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.71866943 -0.00121357 -0.00115350 0.00000140 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.71780690 0.00494186 0.00463745 0.00002292 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.71651400 0.00017959 0.00018800 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.68992191 -0.00023393 -0.00021577 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.64755779 -0.00109077 -0.00109773 0.00000120 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.46841748 0.00004922 0.00004763 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.46819603 0.00013907 0.00014301 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.46739525 -0.00023593 -0.00016054 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.45298109 0.00003612 0.00003657 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.42042488 0.00015635 0.00003054 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.41882953 0.00000916 0.00001345 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.41802656 0.00037515 0.00033085 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.40317492 0.00004791 0.00003604 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.39947408 -0.00027990 -0.00028103 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39724408 0.00040607 0.00041720 0.00000017 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35148322 -0.00064380 -0.00032757 0.00000021 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34776531 0.00020849 0.00024925 0.00000005 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.14919200 0.00000765 -0.00000484 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10122271 -0.00083847 -0.00038358 0.00000032 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.09974685 -0.00025897 -0.00011740 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05178086 0.00379444 0.00109823 0.00000417 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.01834524 0.00011512 0.00001241 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.01747803 -0.00010022 -0.00001027 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.01074718 0.00001777 -0.00000114 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.05062878 -0.00031238 0.00006418 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.007 0.05149131 -0.00011065 -0.00000750 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.05278422 0.00015501 -0.00006357 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.007 0.07937630 0.00003913 -0.00001334 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.12174042 0.00029560 -0.00020682 -0.00000006 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.03512299 0.00003916 0.00000905 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.03425578 0.00004280 0.00000936 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.00603057 0.00000143 0.00000006 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.03385103 -0.00008439 0.00001449 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.03471356 -0.00014112 0.00001405 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.03600647 -0.00041878 0.00010093 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.008 0.06259855 0.00001849 -0.00000469 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.10496267 -0.00223232 0.00139754 -0.00000312 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28410298 -0.00005789 0.00006129 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28432443 0.00006675 -0.00007009 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28512521 0.00000538 -0.00000575 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.29953937 -0.00000036 0.00000082 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.60110982 -0.00031472 -0.00030514 0.00000010 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.60024261 0.00022001 0.00020903 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.57201740 -0.00006273 -0.00006459 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.53213580 0.00252445 0.00239096 0.00000604 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.53127327 0.00162208 0.00139922 0.00000227 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.52998036 -0.00027507 -0.00034905 0.00000010 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.50338828 -0.00037710 -0.00038455 0.00000015 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.46102416 -0.00043047 -0.00045138 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28188385 -0.00001708 -0.00001823 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.28166240 -0.00003653 -0.00002624 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.28086161 0.00001357 0.00000069 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.26644746 0.00001023 0.00001250 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23389125 0.00004642 0.00007750 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 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Mu2.0003 In2.005 In1.010 -0.62953683 0.00002449 0.00002731 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.58965523 -0.00130325 -0.00132201 0.00000172 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.58879271 0.00199380 0.00194162 0.00000387 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.58749980 0.00153136 0.00167781 0.00000257 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.56090772 -0.00000959 -0.00000444 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.51854360 0.00972571 0.01026969 0.00009988 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.33940329 -0.00001606 -0.00000288 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.33918184 0.00002726 0.00000725 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.33838105 -0.00002441 -0.00002321 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.32396689 0.00002098 0.00001796 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.29141069 -0.00006935 -0.00009576 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.28981534 0.00009162 0.00008908 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.28901236 0.00000294 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0.00108229 0.00098461 0.00000107 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.66962715 -0.00104500 -0.00089792 0.00000094 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.64303507 -0.00002652 -0.00002678 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.60067095 -0.01203192 -0.01183319 0.00014238 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.42153064 0.00002710 0.00003533 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.42130919 -0.00003745 -0.00004742 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.42050841 -0.00001075 -0.00002580 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.40609425 0.00000304 0.00000317 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.37353804 -0.00002408 -0.00001750 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.37194269 0.00001905 0.00001796 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.37113972 -0.00002627 -0.00002478 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.35628808 -0.00000067 -0.00000035 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.35258724 0.00021408 0.00026314 0.00000006 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.35035724 -0.00026469 -0.00031403 0.00000008 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.30459638 0.00000594 0.00005858 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.30087847 -0.00001430 0.00003838 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.10230516 -0.00004926 -0.00003546 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.05433587 0.00008435 0.00002656 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.05286001 0.00010257 0.00003108 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.00489402 -0.00004907 -0.00000133 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.76084025 -0.00000609 -0.00005194 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.75997304 -0.00004035 -0.00000403 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.73174783 -0.00001026 -0.00001971 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.69186623 0.00188571 0.00184937 0.00000349 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.69100370 0.00154200 0.00167152 0.00000258 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.68971079 0.00030840 0.00039897 0.00000012 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.66311871 -0.00029880 -0.00030540 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.62075459 0.00071049 0.00068760 0.00000049 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.44161428 -0.00003697 -0.00006950 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.44139283 -0.00010970 -0.00010027 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.44059204 0.00007948 0.00003072 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.42617789 0.00001358 0.00001882 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.39362168 0.00005781 0.00007601 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.39202633 -0.00000103 0.00000611 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.39122335 -0.00004627 -0.00005339 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.37637172 -0.00000990 -0.00001013 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.37267088 -0.00021462 -0.00027252 0.00000006 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.37044087 -0.00021802 -0.00025430 0.00000006 VJTIM 2 Mu2.0019 In2.005 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0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.64434997 -0.00865865 -0.00850288 0.00007362 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.46520966 0.00001160 0.00002497 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.46498820 0.00004698 0.00003217 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.46418742 -0.00006935 -0.00009474 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.44977326 0.00001899 0.00001552 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.41721706 -0.00015118 -0.00016746 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.41562170 0.00008426 0.00009115 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.41481873 -0.00000593 -0.00003347 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.39996709 -0.00001970 -0.00001964 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.39626625 -0.00033241 -0.00047079 0.00000016 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.39403625 0.00013723 0.00011182 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.34827540 -0.00013508 0.00018059 -0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.014 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Mu2.0009 In2.005 In1.015 -0.48373568 0.00007777 0.00012713 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.48351423 -0.00016443 -0.00018852 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.48271344 -0.00000044 -0.00005083 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.46829929 -0.00000931 -0.00000288 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.43574308 -0.00001868 -0.00002750 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.43414773 0.00000675 0.00000640 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.43334475 -0.00006104 -0.00003537 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.41849312 0.00000337 0.00000717 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.41479228 -0.00002251 0.00033080 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.41256227 -0.00003779 -0.00003936 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.36680142 0.00031865 0.00008870 0.00000003 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.36308350 0.00002828 0.00001181 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.16451020 -0.00043112 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0.00000008 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.13971316 0.00005178 0.00003614 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.09174717 0.00014168 0.00006712 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.85689112 0.00037542 0.00032401 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.85602391 0.00048876 0.00039737 0.00000019 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.82779870 -0.00000715 -0.00000434 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.78791710 -0.00116371 -0.00103776 0.00000121 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.78705457 0.00373274 0.00333810 0.00001246 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.78576167 -0.00019996 -0.00018733 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.75916958 -0.00014841 -0.00013017 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71680547 -0.00115844 -0.00109005 0.00000126 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53766516 -0.00000577 -0.00000815 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53744370 -0.00014280 -0.00013786 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53664292 0.00001229 -0.00005259 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52222876 0.00000903 0.00000914 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.48967256 0.00008773 0.00016576 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48807720 0.00000122 0.00000439 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48727423 -0.00004732 -0.00003359 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.47242259 -0.00000162 0.00000072 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46872175 0.00015326 0.00011291 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46649175 -0.00009554 -0.00010709 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.42073090 -0.00057491 -0.00011424 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41701298 -0.00001731 -0.00002051 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.21843968 0.00005408 0.00005056 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.17047038 0.00051006 0.00042981 0.00000022 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.16899452 0.00006073 0.00004650 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.12102853 -0.00033459 -0.00020140 0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.07550892 -0.00005201 -0.00000761 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.07464171 0.00001572 -0.00000703 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.04641650 -0.00000378 -0.00000047 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.00653490 0.00075097 0.00002584 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.00567237 0.00080221 0.00002497 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.00437946 0.00007129 0.00000247 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 0.02221262 -0.00010361 0.00001321 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06457674 -0.00024299 0.00009564 -0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.007 0.24371705 0.00008325 -0.00005431 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.24393850 -0.00007910 0.00005966 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24473928 0.00021884 -0.00015503 -0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.007 0.25915344 -0.00000890 0.00000822 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.29170965 -0.00001450 0.00000455 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29330500 0.00045354 -0.00047195 -0.00000021 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29410797 0.00041566 -0.00041758 -0.00000017 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.09228667 0.00007478 0.00004793 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.09141946 0.00011099 0.00005591 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.06319425 0.00000321 0.00000168 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.02331265 0.00018881 0.00001376 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.02245012 0.00070118 0.00009000 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.02115721 0.00087098 0.00010751 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.008 0.00543487 -0.00004777 0.00000130 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.04779899 0.00173078 -0.00051958 -0.00000090 VJTIM 2 Mu2.0009 In2.006 In1.008 0.22693930 0.00013436 -0.00011174 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 0.22716075 -0.00005397 0.00004589 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22796153 0.00021911 -0.00017050 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.008 0.24237569 -0.00001123 0.00000772 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.27493190 -0.00009719 0.00010340 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27652725 0.00027640 -0.00025750 -0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.008 0.27733022 0.00036148 -0.00034865 -0.00000013 VJTIM 2 Mu2.0016 In2.006 In1.008 0.29218186 -0.00005114 0.00004339 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.008 0.29588270 0.00032472 -0.00033330 -0.00000011 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29811270 0.00018372 -0.00021481 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.65827350 0.00056952 0.00048835 0.00000028 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.65740629 -0.00036128 -0.00029660 0.00000011 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.62918108 0.00010753 0.00010557 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.58929948 -0.00321234 -0.00313658 0.00001008 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58843695 -0.00318863 -0.00314827 0.00001004 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.58714404 -0.00042026 -0.00046040 0.00000019 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.56055196 0.00051929 0.00054582 0.00000028 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.51818784 0.00038560 0.00040577 0.00000016 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.33904753 0.00012661 0.00010012 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.33882608 0.00007917 0.00002576 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.33802530 0.00008627 0.00011319 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.32361114 -0.00002567 -0.00002609 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29105493 -0.00003905 -0.00003356 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.28945958 -0.00030381 -0.00040360 0.00000012 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.28865661 -0.00020954 -0.00029783 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.27380497 -0.00000921 0.00002148 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27010413 -0.00042206 -0.00048189 0.00000020 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26787413 -0.00040146 -0.00046224 0.00000019 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22211327 0.00132020 0.00138010 0.00000182 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21839536 -0.00131247 -0.00137227 0.00000180 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01982205 0.00000650 0.00000039 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02814724 0.00058688 -0.00008988 -0.00000005 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02962310 -0.00065793 0.00010581 -0.00000007 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07758909 0.00001981 -0.00000089 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.71579294 -0.00079972 -0.00073989 0.00000059 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.71492573 -0.00073420 -0.00066816 0.00000049 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.68670051 -0.00001894 -0.00002291 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.64681891 0.00030113 0.00045038 0.00000014 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.64595639 -0.00363583 -0.00359185 0.00001306 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.64466348 -0.00375456 -0.00362686 0.00001362 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.61807140 0.00021534 0.00020484 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.57570728 -0.00767506 -0.00806959 0.00006193 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.39656697 0.00005050 0.00003705 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.39634552 -0.00014916 -0.00015165 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.39554473 0.00014167 0.00011594 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.38113058 -0.00002787 -0.00003276 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.34857437 -0.00008818 -0.00009357 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.34697902 -0.00019472 -0.00018161 0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.34617604 -0.00005141 -0.00014914 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.33132440 0.00003262 0.00002230 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.32762357 -0.00019018 -0.00027425 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.32539356 0.00021817 0.00027489 0.00000006 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.27963271 0.00049492 0.00040272 0.00000020 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.27591479 -0.00070569 -0.00056143 0.00000040 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.07734149 -0.00051860 -0.00021375 0.00000011 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.02937219 0.00116908 0.00018915 0.00000022 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.02789634 -0.00096371 -0.00014635 0.00000014 VJTIM 2 Mu2.0024 In2.006 In1.010 0.02006965 0.00236574 -0.00028684 -0.00000068 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.73356938 0.00031386 0.00028418 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.73270217 -0.00025314 -0.00022695 0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.70447696 0.00006452 0.00006516 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.66459536 -0.00160434 -0.00157605 0.00000253 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.66373283 -0.00178563 -0.00181113 0.00000323 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.66243992 -0.00047245 -0.00051987 0.00000025 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.63584784 0.00028109 0.00029409 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.59348372 -0.00045323 -0.00046061 0.00000021 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41434341 0.00003188 0.00005322 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41412196 0.00012365 0.00013431 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41332118 -0.00009655 -0.00008026 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.39890702 0.00000592 0.00000720 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36635081 -0.00003825 -0.00004892 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36475546 -0.00021633 -0.00029565 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36395249 -0.00012094 -0.00017260 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.34910085 0.00003893 0.00005804 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34540001 -0.00016213 -0.00018111 0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34317001 -0.00015603 -0.00016980 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29740915 0.00052154 0.00059590 0.00000031 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29369124 -0.00051257 -0.00057526 0.00000029 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.09511793 0.00000049 -0.00000069 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.04714864 0.00015881 0.00004084 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.04567278 -0.00016845 -0.00004005 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 0.00229321 0.00004120 -0.00000054 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.79792029 -0.00044975 -0.00033846 0.00000015 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.79705308 -0.00110866 -0.00091473 0.00000101 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.76882787 0.00003772 0.00003568 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.72894627 0.00093761 0.00097901 0.00000092 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.72808374 -0.00186642 -0.00183547 0.00000343 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.72679084 0.00371859 0.00352984 0.00001313 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.70019875 0.00003632 0.00003030 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.65783463 0.00923389 0.00898142 0.00008293 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.47869432 -0.00001694 -0.00005067 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47847287 0.00010800 0.00013302 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47767209 -0.00006478 -0.00006089 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.46325793 0.00001026 0.00001069 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43070172 0.00006573 0.00008659 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.42910637 -0.00005196 -0.00007539 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42830340 0.00021177 0.00021106 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.41345176 -0.00000350 -0.00000144 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.40975092 0.00017796 0.00015383 0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40752092 -0.00033715 -0.00046096 0.00000016 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36176006 0.00014857 0.00013461 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35804215 0.00011436 -0.00020745 -0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.15946884 -0.00065712 -0.00047397 0.00000031 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.11149955 -0.00002995 -0.00002246 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.11002369 -0.00082682 -0.00050155 0.00000041 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.06205770 0.00035004 0.00012173 0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.81800393 0.00085970 0.00070081 0.00000060 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.81713672 -0.00048256 -0.00040222 0.00000019 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.78891151 0.00014307 0.00012126 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.74902991 -0.00139237 -0.00130792 0.00000182 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.74816738 -0.00090172 -0.00075846 0.00000068 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.74687447 -0.00043212 -0.00031629 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.72028239 0.00022945 0.00020798 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.67791827 -0.00054174 -0.00051676 0.00000028 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.49877796 0.00013807 0.00011966 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.49855651 0.00010348 0.00014978 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49775572 0.00004768 -0.00003644 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.48334157 0.00000671 0.00001373 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45078536 -0.00013533 -0.00014076 0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44919001 0.00004789 0.00000236 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44838703 0.00014767 0.00010824 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.43353540 0.00003119 0.00003796 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.42983456 0.00022828 0.00026335 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42760456 0.00024338 0.00028716 0.00000007 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.38184370 -0.00034551 -0.00044788 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.37812578 0.00039801 0.00051634 0.00000021 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.17955248 0.00015119 0.00011437 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.13158318 -0.00006803 -0.00004208 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.13010733 0.00034157 0.00023810 0.00000008 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.08214134 0.00012189 0.00005919 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.84159931 -0.00080199 -0.00064859 0.00000052 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.84073209 -0.00089109 -0.00073212 0.00000065 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.81250688 -0.00001453 -0.00001330 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.77262528 0.00184019 0.00161216 0.00000297 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.77176276 -0.00223190 -0.00193874 0.00000433 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.77046985 0.00338520 0.00297286 0.00001006 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.74387777 -0.00001068 -0.00001420 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.70151365 0.00680491 0.00654972 0.00004457 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.52237334 0.00013995 0.00017244 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.52215189 -0.00016452 -0.00018164 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52135110 -0.00001382 -0.00003802 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.50693694 -0.00000069 -0.00000489 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.47438074 -0.00003549 -0.00012113 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47278539 0.00009587 0.00014461 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.47198241 0.00001562 -0.00003977 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.45713077 0.00002383 0.00001750 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.45342993 0.00059909 0.00081813 0.00000049 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45119993 -0.00061398 -0.00081801 0.00000050 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40543908 -0.00059638 -0.00101464 0.00000061 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.40172116 -0.00059412 -0.00099390 0.00000059 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.20314786 0.00009010 0.00008212 0.00000001 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.15517856 0.00063226 0.00045243 0.00000029 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.15370270 0.00085929 0.00062447 0.00000054 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.10573671 0.00189455 0.00111797 0.00000212 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.86012533 -0.00083870 -0.00073706 0.00000062 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.85925812 -0.00275178 -0.00212650 0.00000585 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.83103291 0.00010191 0.00007503 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.79115131 0.00436940 0.00379556 0.00001658 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.79028878 -0.00613100 -0.00542128 0.00003324 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.78899587 0.00033559 0.00024476 0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.76240379 -0.00000316 0.00000240 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.72003967 -0.00264149 -0.00249129 0.00000658 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.54089936 -0.00028589 -0.00035758 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.54067791 0.00061519 0.00061946 0.00000038 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.53987712 -0.00016221 -0.00018963 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.52546297 0.00003908 0.00004747 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49290676 0.00055881 0.00066152 0.00000037 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49131141 -0.00052676 -0.00054820 0.00000029 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49050843 0.00076550 0.00070716 0.00000054 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.47565680 0.00000598 0.00002116 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47195596 0.00085599 0.00062919 0.00000054 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46972596 -0.00034963 -0.00035275 0.00000012 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42396510 0.00026579 0.00049132 0.00000013 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42024718 0.00028681 0.00044397 0.00000013 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.22167388 -0.00233792 -0.00203784 0.00000476 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.17370458 -0.00119031 -0.00098110 0.00000117 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.17222873 -0.00322285 -0.00266703 0.00000860 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.12426274 -0.00127702 -0.00085014 0.00000109 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.88477344 0.00147216 0.00118856 0.00000175 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.88390623 0.00005666 0.00001954 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.85568102 0.00017571 0.00014857 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.81579942 -0.00420031 -0.00369017 0.00001550 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.81493689 -0.00052509 -0.00043872 0.00000023 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.81364399 -0.00088687 -0.00071025 0.00000063 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.78705190 0.00046854 0.00041242 0.00000019 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.74468778 -0.00022856 -0.00020679 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.56554747 0.00009792 0.00011965 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.56532602 0.00006660 0.00012836 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.56452524 -0.00011038 -0.00016015 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.55011108 0.00000266 0.00001012 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.51755487 -0.00016126 -0.00013688 0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.51595952 -0.00015206 -0.00036653 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.51515655 -0.00032149 -0.00046809 0.00000015 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.50030491 0.00005205 0.00009789 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.49660407 -0.00047477 -0.00039846 0.00000019 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.49437407 0.00009805 0.00013556 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.44861321 0.00013895 0.00034578 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.44489530 -0.00023895 -0.00028345 0.00000007 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.24632199 0.00045210 0.00040615 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.19835270 -0.00038717 -0.00031084 0.00000012 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.19687684 0.00067370 0.00054874 0.00000037 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.14891085 -0.00121584 -0.00089023 0.00000108 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.91405481 -0.00040428 -0.00035825 0.00000014 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.91318759 -0.00173394 -0.00131594 0.00000228 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.88496238 0.00009294 0.00006398 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.84508078 0.00183209 0.00155886 0.00000286 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.84421826 -0.00422742 -0.00360480 0.00001524 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.84292535 0.00098407 0.00082130 0.00000081 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.81633327 0.00011473 0.00010030 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77396915 0.00095256 0.00086871 0.00000083 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.59482884 0.00001845 0.00001166 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.59460739 0.00031721 0.00025295 0.00000008 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.59380660 -0.00026983 -0.00020835 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.57939244 0.00004971 0.00003725 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.54683624 -0.00005470 -0.00011420 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.54524089 -0.00009641 -0.00009659 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.54443791 0.00042543 0.00032255 0.00000014 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.52958627 0.00004107 0.00002721 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.52588543 0.00057657 0.00060124 0.00000035 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52365543 -0.00047862 -0.00046044 0.00000022 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.47789458 0.00009446 -0.00030729 -0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47417666 0.00003483 -0.00001116 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27560336 -0.00030549 -0.00025571 0.00000008 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.22763406 0.00113415 0.00108764 0.00000123 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22615820 -0.00045013 -0.00038127 0.00000017 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.17819222 0.00290377 0.00241636 0.00000702 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.08880630 0.00027446 0.00011363 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.08793909 -0.00020482 -0.00008179 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.05971388 0.00004224 0.00001376 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.01983228 0.00004705 0.00000254 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.01896975 0.00050916 0.00005096 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.01767685 0.00070168 0.00007025 0.00000005 VJTIM 2 Mu2.0007 In2.007 In1.007 0.00891524 -0.00003071 0.00000138 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.05127936 -0.00008673 0.00002743 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.23041967 0.00007939 -0.00007029 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.007 0.23064112 -0.00015765 0.00012872 -0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23144190 0.00023230 -0.00018810 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.007 0.24585606 -0.00001306 0.00001699 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.27841227 -0.00043047 0.00043926 -0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.007 0.28000762 0.00002201 -0.00000306 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28081059 0.00041572 -0.00040376 -0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.007 0.29566223 -0.00004180 0.00004109 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.29936307 -0.00014445 0.00015393 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.10558405 -0.00007788 -0.00004460 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.10471684 0.00000822 0.00001381 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.07649163 -0.00000969 -0.00000475 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.03661003 -0.00018913 -0.00004214 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.03574750 0.00043064 0.00008217 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.03445460 -0.00180226 -0.00037101 0.00000067 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.00786251 -0.00000722 -0.00000016 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.03450160 0.00067632 -0.00014733 -0.00000010 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21364192 -0.00016056 0.00016109 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21386337 0.00016513 -0.00016454 -0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21466415 0.00015615 -0.00013318 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.22907831 -0.00000966 0.00001002 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.26163452 0.00035645 -0.00034648 -0.00000012 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26322987 -0.00007364 0.00009157 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26403284 0.00037385 -0.00035509 -0.00000013 VJTIM 2 Mu2.0016 In2.007 In1.008 0.27888448 -0.00002535 0.00001678 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28258532 -0.00013195 0.00012755 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28481532 0.00034734 -0.00039475 -0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.67157088 -0.00158235 -0.00139635 0.00000221 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.67070367 0.00112627 0.00098154 0.00000111 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.64247846 -0.00025345 -0.00024650 0.00000006 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.60259686 -0.00052958 -0.00045549 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60173433 -0.00188001 -0.00182525 0.00000343 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.60044143 -0.00160629 -0.00160713 0.00000258 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.57384934 0.00018895 0.00019469 0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.53148522 0.00012549 0.00013006 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35234491 -0.00003714 -0.00003328 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.35212346 -0.00013847 -0.00010290 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35132268 0.00006959 0.00004685 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.33690852 -0.00007038 -0.00005125 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.30435231 0.00048154 0.00056704 0.00000027 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30275696 0.00010553 0.00012884 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30195399 -0.00042618 -0.00047651 0.00000020 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.28710235 0.00002289 0.00004366 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28340151 0.00037619 0.00039646 0.00000015 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28117151 0.00049403 0.00050496 0.00000025 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23541065 0.00038719 0.00039486 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23169274 -0.00041406 -0.00042622 0.00000018 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03311943 -0.00002087 -0.00000646 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01484986 -0.00053816 0.00004813 -0.00000003 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01632572 0.00032235 -0.00003077 -0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06429171 -0.00001180 0.00000898 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.72909032 0.00132899 0.00116850 0.00000155 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.72822311 0.00078264 0.00069617 0.00000054 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.69999790 0.00009719 0.00008839 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.66011630 0.00100512 0.00100352 0.00000101 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.65925377 -0.00166198 -0.00157594 0.00000262 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.65796086 0.00721814 0.00703839 0.00005080 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.63136878 0.00000582 0.00000650 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.58900466 -0.00304015 -0.00312995 0.00000952 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.40986435 -0.00008238 -0.00002513 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.40964290 0.00009897 -0.00001405 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.40884211 -0.00000956 -0.00007676 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.39442796 0.00006938 0.00006236 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.36187175 -0.00064860 -0.00066395 0.00000043 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36027640 0.00032056 0.00037944 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35947342 -0.00033666 -0.00043279 0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34462179 0.00001605 0.00000654 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34092095 0.00037642 0.00037839 0.00000014 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33869094 -0.00065285 -0.00041881 0.00000027 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29293009 0.00033127 0.00025005 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.28921217 0.00023062 0.00043517 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.09063887 -0.00025042 -0.00007854 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.04266957 0.00404765 0.00097077 0.00000393 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.04119372 -0.00001150 0.00000347 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.010 0.00677227 0.00207192 -0.00008438 -0.00000017 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.74686676 -0.00122622 -0.00107246 0.00000132 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.74599955 0.00096019 0.00084007 0.00000081 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.71777434 -0.00020179 -0.00018754 0.00000004 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.67789274 -0.00050183 -0.00046952 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.67703021 -0.00035736 -0.00035579 0.00000013 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.67573731 0.00040464 0.00036118 0.00000015 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.64914522 0.00008282 0.00008259 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.60678110 -0.00017363 -0.00017277 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.42764079 -0.00022177 -0.00025153 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42741934 -0.00021745 -0.00021125 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42661856 -0.00007432 -0.00012776 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.41220440 -0.00001321 -0.00000386 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.37964819 0.00040788 0.00046446 0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.37805284 0.00012211 0.00011381 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37724987 -0.00035975 -0.00042859 0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.36239823 0.00004245 0.00005989 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.35869739 -0.00001287 -0.00002014 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35646739 -0.00003295 -0.00002383 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31070653 -0.00002101 -0.00002425 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30698862 0.00003134 0.00004570 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.10841531 -0.00001969 -0.00000878 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.06044602 -0.00051179 -0.00016592 0.00000008 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.05897016 0.00046441 0.00014959 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.01100417 0.00004283 0.00000285 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.81121767 0.00040790 0.00032423 0.00000013 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.81035046 0.00085887 0.00075313 0.00000065 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.78212525 -0.00001709 -0.00001793 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.74224365 -0.00001602 -0.00005334 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.74138112 -0.00042155 -0.00041805 0.00000018 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.74008822 -0.00548737 -0.00498555 0.00002736 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.71349613 0.00003172 0.00003557 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.67113202 0.00375769 0.00354495 0.00001332 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.49199171 0.00010748 0.00014742 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.49177025 -0.00004531 -0.00009309 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.49096947 -0.00015741 -0.00019894 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.47655531 0.00001476 0.00001305 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44399911 -0.00000497 0.00002532 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.44240375 0.00007533 0.00007089 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.44160078 0.00001290 -0.00001489 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.42674914 0.00000107 -0.00000090 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.42304830 -0.00002807 -0.00004220 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.42081830 -0.00007329 -0.00047220 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37505744 0.00001306 -0.00000149 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.37133953 0.00035190 0.00007853 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.17276623 -0.00052562 -0.00045087 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.12479693 0.00024871 0.00015794 0.00000004 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.12332107 -0.00052176 -0.00034735 0.00000018 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.07535508 0.00023224 0.00009609 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.83130131 -0.00176148 -0.00140635 0.00000248 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.83043410 0.00117424 0.00094382 0.00000111 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.80220889 -0.00027040 -0.00022094 0.00000006 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.76232729 -0.00099544 -0.00092002 0.00000092 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.76146476 0.00066518 0.00052626 0.00000035 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.76017186 0.00156714 0.00136415 0.00000214 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.73357977 0.00006977 0.00006467 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.69121565 -0.00021092 -0.00019605 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51207534 -0.00026879 -0.00031093 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51185389 -0.00035295 -0.00027553 0.00000010 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.51105311 0.00005020 -0.00005350 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49663895 -0.00000660 0.00000331 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46408274 0.00024814 0.00028345 0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46248739 0.00007895 0.00004248 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46168442 -0.00009756 -0.00016055 0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.44683278 0.00004109 0.00004795 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44313194 -0.00037068 -0.00040897 0.00000015 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.44090194 -0.00046761 -0.00049592 0.00000023 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39514108 -0.00034514 -0.00040219 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39142317 0.00038552 0.00045843 0.00000018 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.19284986 0.00007615 0.00007669 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.14488057 -0.00026980 -0.00017129 0.00000005 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.14340471 0.00047374 0.00033193 0.00000016 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.09543872 0.00022383 0.00011981 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.85489669 0.00211273 0.00159754 0.00000338 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.85402947 0.00139970 0.00116380 0.00000163 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.82580426 0.00011565 0.00008698 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.78592266 -0.00008904 -0.00007120 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.78506014 0.00047279 0.00036068 0.00000017 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.78376723 -0.00721612 -0.00638758 0.00004609 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.75717515 -0.00002245 -0.00002183 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.71481103 0.00270808 0.00257581 0.00000698 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53567072 0.00029787 0.00026928 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53544927 0.00005606 0.00001049 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53464848 -0.00044304 -0.00049818 0.00000022 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.52023432 0.00008452 0.00008035 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.48767812 -0.00098686 -0.00095201 0.00000094 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48608277 0.00058374 0.00063950 0.00000037 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48527979 -0.00036207 -0.00044721 0.00000016 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.47042815 0.00001169 0.00000328 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46672732 -0.00026466 -0.00025522 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46449731 0.00082209 0.00057215 0.00000047 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.41873646 -0.00034249 -0.00052852 0.00000018 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41501854 -0.00032665 -0.00058379 0.00000019 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.21644524 0.00258456 0.00222901 0.00000576 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.16847594 0.00363168 0.00292942 0.00001064 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.16700009 0.00153397 0.00122451 0.00000188 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.11903410 0.00153607 0.00099520 0.00000153 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.87342271 0.00078658 0.00069751 0.00000055 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.87255550 0.00177082 0.00152923 0.00000271 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.84433029 -0.00005469 -0.00004751 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.80444869 0.00087494 0.00076449 0.00000067 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.80358616 -0.00133519 -0.00119567 0.00000160 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.80229325 0.00160749 0.00141052 0.00000227 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.77570117 0.00001099 0.00001154 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.73333705 -0.00104449 -0.00094143 0.00000098 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55419674 0.00029799 0.00043210 0.00000013 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55397529 -0.00029959 -0.00037142 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55317451 -0.00034564 -0.00046893 0.00000016 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.53876035 -0.00002611 -0.00001180 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.50620414 0.00052737 0.00045473 0.00000024 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50460879 -0.00029906 -0.00026175 0.00000008 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50380582 0.00031597 0.00021536 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.48895418 -0.00000309 0.00001166 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48525334 -0.00004736 -0.00019801 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48302334 -0.00001701 0.00011982 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43726248 -0.00014878 -0.00006244 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43354457 -0.00004504 0.00006505 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.23497126 -0.00311378 -0.00294463 0.00000917 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.18700197 -0.00292560 -0.00246239 0.00000720 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.18552611 -0.00287257 -0.00242407 0.00000696 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.13756012 -0.00156884 -0.00109378 0.00000172 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.89807082 -0.00292233 -0.00230430 0.00000673 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.89720361 0.00124278 0.00093345 0.00000116 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.86897840 -0.00039125 -0.00031400 0.00000012 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.82909680 -0.00165894 -0.00144328 0.00000239 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.82823427 0.00035053 0.00024737 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.82694137 0.00124447 0.00102065 0.00000127 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.80034928 0.00015791 0.00013672 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.75798517 -0.00008164 -0.00007685 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.57884486 -0.00057949 -0.00054450 0.00000032 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.57862340 -0.00029845 -0.00010573 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.57782262 -0.00000126 -0.00012230 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.56340846 -0.00002416 0.00000171 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.53085226 0.00032940 0.00030244 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.52925690 0.00029772 0.00016626 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.52845393 -0.00047077 -0.00060656 0.00000029 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.51360229 0.00004093 0.00007854 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.50990145 -0.00024686 -0.00025665 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.50767145 -0.00041221 -0.00043444 0.00000018 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.46191059 -0.00034645 -0.00031466 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.45819268 0.00036805 0.00041612 0.00000015 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.25961938 0.00043584 0.00043184 0.00000019 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.21165008 -0.00198067 -0.00174322 0.00000345 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.21017422 0.00121263 0.00107868 0.00000131 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.16220823 -0.00131844 -0.00100901 0.00000133 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.92735219 0.00028919 0.00026929 0.00000008 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.92648498 0.00173462 0.00139556 0.00000242 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.89825976 -0.00010160 -0.00007468 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.85837816 0.00015697 0.00013575 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.85751564 -0.00078852 -0.00069132 0.00000055 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.85622273 -0.00085785 -0.00073025 0.00000063 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.82963065 0.00004483 0.00003652 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.78726653 0.00037354 0.00034056 0.00000013 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.60812622 0.00007682 0.00003207 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.60790477 -0.00036462 -0.00035445 0.00000013 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.60710398 -0.00031747 -0.00037357 0.00000012 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.59268983 0.00003764 0.00003271 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.56013362 0.00042505 0.00064342 0.00000027 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.55853827 0.00008361 0.00010136 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.55773529 0.00012572 0.00000988 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.54288365 0.00004781 0.00002847 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.53918282 -0.00019811 -0.00018681 0.00000004 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53695281 0.00001988 -0.00003037 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49119196 0.00004015 -0.00015873 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48747404 0.00001519 -0.00000872 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.28890074 0.00012280 0.00014813 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24093144 0.00298688 0.00283254 0.00000846 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.23945559 0.00009759 0.00010513 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19148960 0.00317704 0.00269167 0.00000855 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.12927632 0.00014884 0.00008158 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.12840911 -0.00009924 -0.00004990 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.10018390 0.00002068 0.00001041 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.06030230 -0.00014665 -0.00004677 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.05943977 0.00003477 0.00001164 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.05814687 0.00034577 0.00011078 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.03155478 0.00000837 0.00000155 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01080934 0.00004161 -0.00000275 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.18994965 0.00006027 -0.00004566 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.19017110 0.00002707 -0.00002040 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.19097188 0.00002536 -0.00001755 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.20538604 0.00000137 0.00000268 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.23794225 -0.00016255 0.00015129 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23953760 -0.00020970 0.00018099 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.007 0.24034057 -0.00006582 0.00005159 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.25519221 0.00001833 -0.00002338 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25889305 -0.00013026 0.00012447 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26112305 -0.00021923 0.00021049 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.14605407 -0.00005475 -0.00004398 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.14518686 -0.00002312 -0.00001047 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.11696165 -0.00000662 -0.00000468 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.07708005 -0.00010505 -0.00003958 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.07621752 0.00002242 0.00000671 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.07492462 -0.00110362 -0.00047917 0.00000053 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.04833253 0.00000738 0.00000182 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.00596841 -0.00025459 -0.00000955 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.17317190 -0.00008440 0.00007583 -0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.008 0.17339335 0.00003224 -0.00003600 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.008 0.17419413 0.00003264 -0.00002172 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.18860829 -0.00000695 0.00000799 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.22116450 0.00016119 -0.00014327 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.008 0.22275985 -0.00002557 -0.00000392 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.22356282 -0.00006109 0.00005230 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.23841446 0.00001941 -0.00001287 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.24211530 -0.00012282 0.00011206 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.008 0.24434530 0.00020801 -0.00019066 -0.00000004 VJTIM 2 Mu2.0019 In2.008 In1.008 0.29010616 -0.00001208 0.00001676 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.29382407 0.00006905 -0.00001244 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.71204090 -0.00096565 -0.00082826 0.00000080 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.71117369 0.00065790 0.00055364 0.00000036 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.68294848 -0.00015931 -0.00014816 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.64306688 0.00062974 0.00061517 0.00000039 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64220435 0.00002068 0.00002606 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.64091145 -0.00074086 -0.00071207 0.00000053 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.61431936 -0.00005749 -0.00006872 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.57195524 -0.00006892 -0.00007072 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.39281493 -0.00004865 -0.00004567 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.39259348 -0.00010861 -0.00010528 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39179270 0.00001931 0.00002063 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.37737854 -0.00002708 -0.00001671 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.34482233 0.00025093 0.00028859 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34322698 0.00004221 0.00010207 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34242401 -0.00016912 -0.00014916 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.32757237 0.00005981 0.00002252 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32387153 0.00036167 0.00035555 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.32164153 0.00048754 0.00048565 0.00000024 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27588067 0.00005442 0.00004974 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.27216276 -0.00009183 -0.00006926 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07358945 0.00000871 0.00000445 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02562016 -0.00037033 -0.00003405 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02414430 0.00025922 0.00001925 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02382169 0.00011934 -0.00001955 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.76956034 0.00087893 0.00076428 0.00000067 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.76869313 0.00056585 0.00049863 0.00000028 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.74046792 0.00005629 0.00005176 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.70058632 0.00023474 0.00021166 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.69972379 0.00024430 0.00026066 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.69843088 0.00461498 0.00441000 0.00002035 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.67183880 -0.00004533 -0.00004961 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.62947468 0.00117548 0.00119334 0.00000140 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.45033437 -0.00005086 -0.00000714 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.45011292 0.00016426 0.00011549 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.44931213 -0.00009118 -0.00007452 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.43489798 0.00004638 0.00004598 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.40234177 -0.00028882 -0.00025535 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.40074642 0.00010510 0.00001710 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.39994344 -0.00015297 -0.00006086 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.38509181 -0.00005665 -0.00004477 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.38139097 0.00028508 0.00027383 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.37916096 -0.00049308 -0.00048531 0.00000024 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.33340011 0.00017988 0.00021443 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.32968219 0.00030959 -0.00010698 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.13110889 -0.00002998 -0.00000535 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.08313959 0.00086196 0.00037691 0.00000032 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.08166374 0.00067538 0.00024006 0.00000016 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.03369775 -0.00422802 -0.00080861 0.00000342 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.78733678 -0.00070471 -0.00060318 0.00000043 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.78646957 0.00052975 0.00045397 0.00000024 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.75824436 -0.00011892 -0.00010751 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.71836276 0.00025990 0.00024428 0.00000006 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.71750023 0.00032619 0.00030349 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.71620733 0.00032504 0.00029796 0.00000010 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.68961524 -0.00004486 -0.00004472 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.64725112 0.00006689 0.00006426 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.46811081 -0.00014947 -0.00014820 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.46788936 -0.00017694 -0.00017957 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46708858 -0.00000226 0.00000143 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.45267442 -0.00000956 -0.00000720 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42011821 0.00017619 0.00019805 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.41852286 0.00006147 0.00014655 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41771989 -0.00009374 -0.00003349 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.40286825 -0.00002401 -0.00004944 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.39916741 0.00001113 0.00001466 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39693741 0.00000208 0.00000407 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.35117655 -0.00009805 -0.00011690 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34745864 0.00013444 0.00013110 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.14888533 -0.00000767 -0.00000395 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.10091604 -0.00022595 -0.00008359 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.09944018 0.00013683 0.00003978 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.05147419 -0.00002379 -0.00000839 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.85168769 0.00030673 0.00024007 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.85082048 0.00068176 0.00058372 0.00000040 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.82259527 -0.00001643 -0.00001752 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.78271367 -0.00028471 -0.00029300 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.78185114 0.00030353 0.00027674 0.00000008 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.78055824 -0.00385816 -0.00345257 0.00001332 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.75396615 0.00000621 0.00001041 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.71160204 -0.00134261 -0.00126054 0.00000169 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53246173 0.00008203 0.00011298 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53224027 -0.00000339 -0.00003466 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.53143949 -0.00006503 -0.00005152 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.51702533 0.00000872 0.00000301 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48446912 -0.00000842 0.00001604 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48287377 -0.00003787 -0.00008160 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.48207080 0.00008476 0.00014936 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46721916 -0.00001792 -0.00002028 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46351832 -0.00002291 -0.00001755 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.46128832 -0.00024044 -0.00023954 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41552746 0.00000218 0.00000880 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41180955 -0.00070854 -0.00018812 0.00000013 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.21323625 0.00003266 0.00002706 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.16526695 0.00005132 0.00004015 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.16379109 0.00065925 0.00053731 0.00000035 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.11582510 -0.00034158 -0.00019928 0.00000007 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.87177133 -0.00107780 -0.00085364 0.00000092 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.87090412 0.00065963 0.00053247 0.00000035 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.84267891 -0.00016669 -0.00013543 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.80279731 0.00006432 0.00004997 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.80193478 0.00058005 0.00046438 0.00000027 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.80064187 0.00091579 0.00076520 0.00000070 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.77404979 -0.00004504 -0.00003358 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73168567 0.00009078 0.00008396 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.55254536 -0.00019378 -0.00017405 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.55232391 -0.00024230 -0.00018973 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.55152313 0.00001446 0.00001072 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.53710897 -0.00001019 -0.00000730 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.50455276 0.00009922 0.00011596 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.50295741 -0.00003069 0.00007374 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.50215444 -0.00007947 -0.00001872 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.48730280 -0.00006355 -0.00007151 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.48360196 -0.00032365 -0.00029808 0.00000010 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48137196 -0.00043996 -0.00041838 0.00000018 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.43561110 -0.00025342 -0.00028718 0.00000007 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43189319 0.00031456 0.00031886 0.00000010 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.23331988 0.00002388 0.00001423 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.18535059 -0.00008370 -0.00006891 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.18387473 -0.00020204 -0.00015247 0.00000003 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.13590874 -0.00030365 -0.00022379 0.00000007 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.89536671 0.00128452 0.00096460 0.00000124 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.89449949 0.00092191 0.00075830 0.00000070 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.86627428 0.00006678 0.00004839 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.82639268 -0.00062029 -0.00053801 0.00000033 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.82553016 0.00083922 0.00068050 0.00000057 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.82423725 -0.00452765 -0.00392738 0.00001778 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.79764517 -0.00000605 0.00000500 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.75528105 -0.00104696 -0.00096389 0.00000101 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.57614074 0.00005912 0.00004095 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.57591929 0.00029952 0.00021729 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.57511850 -0.00027733 -0.00021898 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.56070434 0.00005982 0.00005026 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.52814814 -0.00046733 -0.00039365 0.00000018 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.52655279 0.00005152 0.00003791 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.52574981 0.00006027 0.00011557 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.51089817 -0.00005934 -0.00006143 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.50719734 -0.00039398 -0.00039505 0.00000016 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.50496733 0.00073548 0.00072974 0.00000054 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.45920648 -0.00016953 -0.00014840 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.45548856 0.00002955 0.00050209 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.25691526 0.00041701 0.00036311 0.00000015 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.20894596 0.00093520 0.00079338 0.00000074 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.20747011 -0.00166165 -0.00150552 0.00000250 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.15950412 -0.00361697 -0.00278887 0.00001009 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.91389273 0.00066567 0.00057453 0.00000038 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.91302552 0.00161004 0.00131231 0.00000211 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.88480031 -0.00005092 -0.00004327 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.84491871 -0.00075899 -0.00062945 0.00000048 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.84405618 0.00113906 0.00095937 0.00000109 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.84276327 0.00084144 0.00072754 0.00000061 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.81617119 -0.00000256 -0.00000295 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.77380707 0.00039397 0.00035991 0.00000014 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.59466676 0.00030189 0.00035456 0.00000011 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.59444531 -0.00033873 -0.00028363 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.59364453 -0.00010999 -0.00008710 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.57923037 -0.00002015 -0.00002481 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.54667416 0.00024826 0.00017400 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.54507881 -0.00017323 -0.00026967 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.54427584 0.00019759 0.00040030 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.52942420 0.00002439 0.00001556 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.52572336 -0.00021457 -0.00016407 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.52349336 0.00013949 0.00013644 0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.47773250 -0.00014586 -0.00018849 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.47401459 0.00022313 0.00003855 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.27544128 -0.00005787 -0.00004543 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.22747199 -0.00043583 -0.00041000 0.00000018 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.22599613 0.00356099 0.00328687 0.00001170 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.17803014 0.00328362 0.00265413 0.00000872 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.93854084 -0.00185769 -0.00144847 0.00000269 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.93767363 0.00055686 0.00041889 0.00000023 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.90944842 -0.00024457 -0.00019231 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.86956682 0.00056941 0.00047287 0.00000027 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.86870429 0.00033829 0.00025317 0.00000009 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.86741139 0.00083798 0.00066646 0.00000056 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.84081930 -0.00007723 -0.00006203 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.79845519 0.00004541 0.00003915 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.61931488 -0.00041236 -0.00034019 0.00000014 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.61909342 -0.00019834 -0.00015190 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.61829264 0.00002620 0.00001619 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.60387848 -0.00000612 -0.00000153 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.57132228 0.00012967 0.00009855 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.56972692 -0.00004053 0.00027232 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.56892395 -0.00030696 -0.00018755 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.55407231 -0.00001945 -0.00006772 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.55037147 -0.00013488 -0.00012305 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.54814147 -0.00037722 -0.00035024 0.00000013 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.50238061 -0.00025553 -0.00031186 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.49866270 0.00029268 0.00032043 0.00000009 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.30008940 -0.00022919 -0.00019752 0.00000005 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.25212010 -0.00014518 -0.00015799 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.25064424 -0.00037687 -0.00038173 0.00000014 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.20267825 0.00203443 0.00174813 0.00000356 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.96782221 0.00028660 0.00025128 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.96695500 0.00132299 0.00103147 0.00000136 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.93872978 -0.00007348 -0.00005235 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.89884818 -0.00041348 -0.00034179 0.00000014 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.89798566 0.00087232 0.00070145 0.00000061 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.89669275 -0.00065876 -0.00054870 0.00000036 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.87010067 -0.00001966 -0.00001450 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.82773655 -0.00014520 -0.00012647 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.64859624 0.00009038 0.00005073 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.64837479 -0.00025328 -0.00019220 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.64757400 -0.00015977 -0.00011913 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.63315985 0.00000053 0.00000087 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.60060364 0.00021006 0.00035862 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.59900829 -0.00022963 -0.00023367 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.59820531 -0.00009668 0.00008800 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.58335367 -0.00005947 -0.00004908 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.57965284 -0.00019934 -0.00018472 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57742283 0.00007843 0.00007179 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53166198 -0.00010759 -0.00006247 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52794406 0.00008446 0.00015309 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.32937076 0.00041916 0.00035707 0.00000015 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28140146 -0.00000980 0.00003796 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.27992561 -0.00037809 -0.00035661 0.00000013 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23195962 -0.00498187 -0.00456286 0.00002273 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.14577180 0.00006821 0.00005250 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.14490459 0.00012586 0.00009158 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.11667938 0.00000316 0.00000189 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.07679778 0.00039251 0.00016055 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.07593525 -0.00052423 -0.00021096 0.00000011 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07464235 0.00070529 0.00027635 0.00000019 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.04805026 -0.00000280 -0.00000080 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00568615 0.00009890 0.00000324 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.17345416 0.00008622 -0.00004700 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17367562 -0.00006675 0.00003444 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17447640 -0.00006471 0.00003461 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.18889056 0.00000503 -0.00000524 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.22144676 -0.00057675 0.00052656 -0.00000030 VJTIM 2 Mu2.0014 In2.009 In1.007 0.22304212 0.00031939 -0.00029300 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22384509 -0.00040797 0.00037434 -0.00000015 VJTIM 2 Mu2.0016 In2.009 In1.007 0.23869673 -0.00000078 0.00000111 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.007 0.24239757 0.00043821 -0.00042089 -0.00000018 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24462757 -0.00049910 0.00047875 -0.00000024 VJTIM 2 Mu2.0019 In2.009 In1.007 0.29038843 0.00005524 -0.00005640 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29410634 0.00006723 -0.00006605 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.16254955 -0.00002897 -0.00000980 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.16168234 0.00005694 0.00003314 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.13345713 -0.00000816 -0.00000443 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.09357553 0.00035836 0.00017081 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.09271300 -0.00045785 -0.00021726 0.00000010 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.09142010 -0.00021882 -0.00008941 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.06482801 -0.00000481 -0.00000156 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02246390 -0.00001697 -0.00000246 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.15667641 -0.00004402 0.00003709 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15689787 -0.00004167 0.00003180 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15769865 -0.00009605 0.00006525 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.008 0.17211281 -0.00000103 0.00000273 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.20466901 0.00027819 -0.00023770 -0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20626437 0.00028943 -0.00024953 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.20706734 -0.00037054 0.00031884 -0.00000012 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22191898 0.00000744 -0.00000653 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22561982 0.00037829 -0.00034477 -0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22784982 0.00021742 -0.00019245 -0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.008 0.27361068 0.00008942 -0.00008850 -0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.008 0.27732859 -0.00006830 0.00006633 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.72853638 -0.00020048 -0.00018365 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.72766917 -0.00044552 -0.00039638 0.00000018 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.69944396 0.00000062 0.00000075 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.65956236 -0.00110430 -0.00105731 0.00000117 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.65869983 0.00150141 0.00143138 0.00000215 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65740693 -0.00178089 -0.00169034 0.00000301 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.63081484 0.00000535 0.00000586 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58845073 -0.00010570 -0.00011193 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.40931042 0.00017020 0.00018025 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40908896 -0.00012783 -0.00014170 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40828818 -0.00010372 -0.00011310 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.39387402 -0.00001294 -0.00001605 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.36131782 0.00083817 0.00096294 0.00000081 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.35972246 -0.00051356 -0.00058823 0.00000030 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.35891949 0.00065523 0.00074745 0.00000049 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.34406785 -0.00000140 -0.00000057 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34036701 -0.00103546 -0.00112400 0.00000116 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33813701 0.00103188 0.00112043 0.00000116 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29237615 -0.00019883 -0.00018457 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28865824 -0.00018394 -0.00016276 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09008494 0.00001993 0.00001024 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04211564 -0.00088441 -0.00020219 0.00000018 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04063978 -0.00085656 -0.00018531 0.00000016 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00732621 0.00038066 -0.00001449 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.78605582 0.00044436 0.00031343 0.00000014 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.78518861 -0.00054088 -0.00040745 0.00000022 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.75696340 0.00010501 0.00008217 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.71708180 -0.00102937 -0.00091700 0.00000094 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.71621927 0.00125602 0.00111171 0.00000140 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.71492636 0.00075273 0.00062359 0.00000047 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.68833428 0.00000561 0.00000638 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.64597016 0.00012674 0.00012321 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.46682985 0.00012087 0.00013448 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.46660840 0.00031706 0.00030834 0.00000010 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46580762 -0.00025086 -0.00020076 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.45139346 0.00006868 0.00007265 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.41883725 -0.00055818 -0.00064230 0.00000036 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.41724190 -0.00039576 -0.00045921 0.00000018 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.41643893 0.00066615 0.00072526 0.00000048 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.40158729 -0.00003421 -0.00003411 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.39788645 -0.00088328 -0.00093113 0.00000082 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39565645 -0.00070163 -0.00075028 0.00000053 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.34989559 -0.00023053 -0.00023184 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.34617768 0.00017146 0.00018628 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.14760437 0.00001409 0.00000716 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.09963508 0.00046605 0.00023310 0.00000011 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.09815922 -0.00084032 -0.00041368 0.00000035 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.05019323 0.00013582 0.00003590 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.80383226 -0.00028270 -0.00021668 0.00000006 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.80296505 -0.00055039 -0.00043867 0.00000024 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.77473984 0.00000280 0.00000283 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.73485824 0.00023493 0.00018979 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.73399571 -0.00025235 -0.00019757 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.73270281 0.00033947 0.00026964 0.00000009 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.70611072 -0.00000644 -0.00000591 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.66374661 -0.00006983 -0.00009031 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48460630 -0.00012224 -0.00009797 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48438484 0.00011393 0.00009943 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48358406 0.00009625 0.00008519 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.46916990 -0.00000888 -0.00001008 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.43661369 0.00067026 0.00076768 0.00000051 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43501834 -0.00043725 -0.00050452 0.00000022 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43421537 0.00056068 0.00063961 0.00000036 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.41936373 0.00000573 0.00000697 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41566289 0.00007445 0.00008963 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41343289 -0.00008950 -0.00010441 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36767203 0.00006165 0.00007404 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36395412 0.00005370 0.00006633 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.16538082 -0.00065287 -0.00044414 0.00000029 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.11741152 -0.00068670 -0.00040263 0.00000028 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.11593566 -0.00071410 -0.00041127 0.00000029 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.06796967 0.00032604 0.00011320 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.86818317 0.00011182 0.00006093 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.86731596 -0.00029362 -0.00020037 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.83909075 0.00003378 0.00002275 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.79920915 -0.00004737 -0.00003746 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.79834662 -0.00003158 -0.00000024 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.79705372 0.00077068 0.00067814 0.00000052 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.77046163 0.00000355 0.00000249 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.72809752 -0.00012273 -0.00011090 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.54895721 0.00010350 0.00005536 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54873575 0.00019732 0.00014896 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54793497 -0.00001210 -0.00000329 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.53352081 0.00001869 0.00001284 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50096461 0.00002252 0.00001472 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.49936925 -0.00006227 -0.00007045 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49856628 0.00008667 0.00009755 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.48371464 -0.00000155 -0.00000087 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.48001380 -0.00002012 -0.00002751 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47778380 -0.00017259 -0.00017071 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43202295 0.00000077 0.00000137 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42830503 0.00005991 0.00004882 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.22973173 -0.00006558 -0.00005169 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.18176243 -0.00000692 -0.00000758 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.18028657 -0.00014021 -0.00011310 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.13232058 0.00003571 0.00002262 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.88826681 -0.00041477 -0.00023007 0.00000010 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.88739960 -0.00068802 -0.00043334 0.00000030 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.85917439 0.00000152 0.00000360 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.81929279 0.00120420 0.00099428 0.00000120 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.81843026 -0.00149353 -0.00122725 0.00000183 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.81713736 0.00178455 0.00146494 0.00000261 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.79054527 -0.00001640 -0.00001438 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.74818116 0.00021698 0.00020250 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.56904084 -0.00003240 -0.00011322 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56881939 0.00002272 0.00008378 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56801861 0.00004852 0.00009991 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.55360445 -0.00001039 -0.00000909 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.52104824 0.00045956 0.00048520 0.00000022 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51945289 -0.00024609 -0.00026294 0.00000006 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51864992 0.00030275 0.00032158 0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.50379828 0.00001183 0.00001232 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.50009744 0.00102064 0.00106922 0.00000109 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49786744 -0.00099457 -0.00104785 0.00000104 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45210658 0.00024000 0.00024423 0.00000006 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44838867 0.00019022 0.00018669 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.24981536 -0.00074549 -0.00066093 0.00000049 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.20184607 -0.00044975 -0.00038692 0.00000017 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.20037021 -0.00036269 -0.00031459 0.00000011 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.15240422 0.00023313 0.00016694 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.91186219 0.00107379 0.00071305 0.00000077 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.91099498 -0.00118034 -0.00080732 0.00000095 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.88276976 0.00018995 0.00013204 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.84288816 0.00106396 0.00085800 0.00000091 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.84202564 -0.00148295 -0.00118801 0.00000176 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.84073273 -0.00105847 -0.00081665 0.00000086 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.81414065 -0.00002484 -0.00001945 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.77177653 -0.00011591 -0.00010358 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.59263622 0.00056470 0.00058337 0.00000033 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59241477 0.00100260 0.00095698 0.00000096 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59161398 -0.00025620 -0.00015982 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.57719983 0.00010165 0.00009820 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.54464362 -0.00070329 -0.00076244 0.00000054 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54304827 -0.00035122 -0.00041432 0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.54224529 0.00074633 0.00078373 0.00000058 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52739365 0.00001376 0.00001921 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52369282 0.00100399 0.00103779 0.00000104 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.52146281 0.00084599 0.00089006 0.00000075 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47570196 0.00017376 0.00017847 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.47198404 -0.00013821 -0.00014342 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.27341074 -0.00019296 -0.00018281 0.00000004 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.22544144 0.00077688 0.00068963 0.00000054 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.22396559 -0.00093917 -0.00085638 0.00000080 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.17599960 0.00010011 0.00008241 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.93038821 -0.00046683 -0.00031326 0.00000015 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.92952100 -0.00002644 -0.00004120 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.90129579 -0.00004970 -0.00003711 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.86141419 0.00026466 0.00021001 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.86055166 -0.00030646 -0.00024231 0.00000007 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.85925876 -0.00000762 -0.00001243 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.83266667 0.00000022 -0.00000111 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.79030255 0.00006714 0.00005906 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.61116224 -0.00028317 -0.00024197 0.00000007 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.61094079 -0.00024032 -0.00018194 0.00000004 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.61014001 0.00006716 0.00008204 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.59572585 -0.00003191 -0.00003542 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.56316964 0.00029468 0.00032285 0.00000010 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56157429 0.00003254 0.00004393 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.56077132 -0.00013187 -0.00013223 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.54591968 0.00000984 0.00000915 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54221884 0.00024571 0.00026227 0.00000006 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.53998884 -0.00006359 -0.00006969 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49422798 0.00007003 0.00006813 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49051007 0.00000111 0.00000452 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.29193676 -0.00001897 -0.00000463 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.24396747 -0.00023505 -0.00021736 0.00000005 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.24249161 0.00011743 0.00010695 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.19452562 -0.00004216 -0.00003533 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.95503632 -0.00033669 -0.00017782 0.00000006 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.95416911 -0.00078217 -0.00049217 0.00000038 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.92594390 0.00001516 0.00001131 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.88606230 0.00088992 0.00069870 0.00000062 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.88519977 -0.00105538 -0.00082250 0.00000087 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.88390687 0.00152434 0.00118913 0.00000181 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.85731478 -0.00001638 -0.00001336 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.81495067 0.00014868 0.00013298 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.63581036 -0.00029728 -0.00025328 0.00000008 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.63558890 0.00021132 0.00019806 0.00000004 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.63478812 0.00017644 0.00018450 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.62037396 -0.00000629 -0.00000996 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.58781776 0.00077005 0.00081519 0.00000063 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.58622240 -0.00058201 -0.00062433 0.00000036 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.58541943 0.00075899 0.00079933 0.00000061 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.57056779 0.00000737 0.00000866 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.56686695 0.00068967 0.00070641 0.00000049 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.56463695 -0.00083381 -0.00084355 0.00000070 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.51887610 0.00020150 0.00020411 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.51515818 0.00019150 0.00019249 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.31658488 -0.00107138 -0.00100835 0.00000108 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.26861558 -0.00062157 -0.00062519 0.00000039 VJTIM 2 Mu2.0023 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0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.64965533 -0.00000210 0.00000468 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.61709912 0.00040076 0.00039427 0.00000016 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.61550377 -0.00012159 -0.00012920 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.61470079 0.00017246 0.00017672 0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.59984916 0.00000869 0.00000867 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.59614832 0.00041627 0.00040265 0.00000017 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59391831 -0.00005307 -0.00006015 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.54815746 0.00010652 0.00011534 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54443954 0.00001881 0.00001851 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.34586624 -0.00040368 -0.00038371 0.00000015 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.29789694 -0.00046358 -0.00049467 0.00000023 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.29642109 -0.00020657 -0.00021193 0.00000004 VJTIM 2 Mu2.0024 In2.009 In1.017 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0.00000000 ATVX 1 Mu1.0013 Se1.025 0.11810716 0.00018595 -0.00013302 -0.00000002 ATVX 1 Mu1.0014 Se1.025 0.11994991 -0.00038318 0.00029987 -0.00000011 ATVX 1 Mu1.0015 Se1.025 0.12299006 0.00073519 -0.00059948 -0.00000044 ATVX 1 Mu1.0016 Se1.025 0.12377322 0.00009309 -0.00007264 -0.00000001 ATVX 1 Mu1.0017 Se1.025 0.13063670 0.00006478 -0.00006226 0.00000000 ATVX 1 Mu1.0018 Se1.025 0.13400351 0.00002536 -0.00001488 0.00000000 ATVX 1 Mu1.0019 Se1.025 0.14387631 -0.00000762 0.00000488 0.00000000 ATVX 1 Mu1.0020 Se1.025 0.15156093 -0.00000255 0.00000210 0.00000000 ATVX 1 Mu1.0021 Se1.025 0.15570408 -0.00000698 0.00000803 0.00000000 ATVX 1 Mu1.0022 Se1.025 0.16514462 -0.00000568 0.00000569 0.00000000 ATVX 1 Mu1.0023 Se1.025 0.17490028 0.00002067 -0.00002309 0.00000000 ATVX 1 Mu1.0024 Se1.025 0.18505986 0.00001586 -0.00001644 0.00000000 ATVX 1 Mu1.0025 Se1.025 0.19092688 -0.00000265 0.00000322 0.00000000 ATVX 1 Mu1.0026 Se1.025 0.19374375 0.00000499 -0.00000208 0.00000000 ATVX 1 Mu1.0027 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0.00005634 0.00000000 ATVX 1 Mu1.0042 Se1.025 0.24081011 -0.00001629 0.00001686 0.00000000 ATVX 1 Mu1.0043 Se1.025 0.24447001 -0.00001393 0.00001681 0.00000000 ATVX 1 Mu1.0044 Se1.025 0.24671444 -0.00001616 0.00002064 0.00000000 ATVX 1 Mu1.0045 Se1.025 0.25250363 -0.00002703 0.00003542 0.00000000 ATVX 1 Mu1.0046 Se1.025 0.25307748 0.00002674 -0.00003320 0.00000000 ATVX 1 Mu1.0047 Se1.025 0.25782870 -0.00003825 0.00005110 0.00000000 ATVX 1 Mu1.0048 Se1.025 0.25843292 0.00002333 -0.00002444 0.00000000 ATVX 1 Mu1.0049 Se1.025 0.25870687 -0.00003562 0.00004641 0.00000000 ATVX 1 Mu1.0050 Se1.025 0.25903784 0.00004695 -0.00006215 0.00000000 ATVX 1 Mu1.0051 Se1.025 0.25993202 0.00005667 -0.00007077 0.00000000 ATVX 1 Mu1.0052 Se1.025 0.26050371 -0.00004695 0.00005826 0.00000000 ATVX 1 Mu1.0053 Se1.025 0.26186267 0.00000415 -0.00000626 0.00000000 ATVX 1 Mu1.0054 Se1.025 0.26281779 -0.00001681 0.00002297 0.00000000 ATVX 1 Mu1.0055 Se1.025 0.26432370 0.00000762 -0.00001046 0.00000000 ATVX 1 Mu1.0056 Se1.025 0.27089624 0.00001043 -0.00001371 0.00000000 ATVX 1 Mu1.0057 Se1.025 0.27450003 0.00000419 -0.00000515 0.00000000 ATVX 1 Mu1.0058 Se1.025 0.27719718 0.00000480 -0.00000750 0.00000000 ATVX 1 Mu1.0059 Se1.025 0.27933641 -0.00005895 0.00009770 -0.00000001 ATVX 1 Mu1.0060 Se1.025 0.27942858 -0.00004121 0.00006350 0.00000000 ATVX 1 Mu1.0061 Se1.025 0.28000284 -0.00000490 0.00001413 0.00000000 ATVX 1 Mu1.0062 Se1.025 0.28262474 0.00003178 -0.00004904 0.00000000 ATVX 1 Mu1.0063 Se1.025 0.28350468 0.00005891 -0.00009427 -0.00000001 ATVX 1 Mu1.0064 Se1.025 0.28375695 -0.00000222 -0.00000522 0.00000000 ATVX 1 Mu1.0065 Se1.025 0.28610390 0.00001051 -0.00001604 0.00000000 ATVX 1 Mu1.0066 Se1.025 0.29047203 0.00000976 -0.00001259 0.00000000 ATVX 1 Mu1.0067 Se1.025 0.29331548 0.00000310 -0.00000429 0.00000000 ATVX 1 Mu1.0068 Se1.025 0.29800856 -0.00002820 0.00003491 0.00000000 ATVX 1 Mu1.0069 Se1.025 0.29895816 0.00000036 -0.00000129 0.00000000 ATVX 1 Mu1.0001 Se1.026 -0.04052738 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0.00110016 -0.00131727 -0.00000145 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.015 0.25997675 -0.00004946 0.00006800 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.015 0.25447188 0.00113116 -0.00137496 -0.00000156 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.015 0.25531400 0.00149159 -0.00183035 -0.00000273 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.015 0.26745752 0.00000196 -0.00000321 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.015 0.26225844 -0.00049411 0.00056653 -0.00000028 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.015 0.26310056 -0.00051819 0.00059431 -0.00000031 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.015 0.27524408 0.00001663 -0.00001868 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.015 0.28609184 0.00178560 -0.00227399 -0.00000406 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.015 0.28693396 0.00149654 -0.00189528 -0.00000284 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.015 0.29907748 -0.00008237 0.00011728 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.08906329 -0.00020676 0.00012484 -0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.016 0.08990541 -0.00024351 0.00014725 -0.00000004 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.016 0.10204892 0.00000839 -0.00000646 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.016 0.16012634 -0.00072644 0.00064202 -0.00000047 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.12033375 -0.00044781 0.00033315 -0.00000015 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.016 0.12117587 -0.00048219 0.00035777 -0.00000017 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.016 0.13331939 0.00000499 -0.00000466 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.016 0.19139680 0.00054975 -0.00054683 -0.00000030 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.16957046 -0.00027792 0.00027048 -0.00000008 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.016 0.17041258 -0.00029171 0.00028399 -0.00000008 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.016 0.18255609 0.00000018 -0.00000076 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.016 0.24063351 0.00085076 -0.00096462 -0.00000082 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.19553599 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Mu1.0002 Se2.020 In2.009 In1.016 0.23845245 -0.00016019 0.00019547 -0.00000003 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.25059596 0.00000625 -0.00000967 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.26144373 -0.00081000 0.00098813 -0.00000080 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.26228585 -0.00072594 0.00087962 -0.00000064 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.016 0.27442937 0.00001903 -0.00002177 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.28166843 0.00063695 -0.00081581 -0.00000052 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.28251055 0.00007704 -0.00008386 -0.00000001 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.016 0.29465407 -0.00005693 0.00007006 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.016 0.28589297 0.00031917 -0.00041983 -0.00000013 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.016 0.28673509 0.00040338 -0.00053598 -0.00000022 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.016 0.29887861 -0.00000957 0.00001399 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.05978192 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Mu1.0001 Se2.017 In2.009 In1.017 0.16625462 -0.00019774 0.00019138 -0.00000004 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.16709674 -0.00038262 0.00037631 -0.00000014 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.17924026 -0.00000747 0.00001282 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.23731767 -0.00007396 0.00009311 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.19306164 0.00059634 -0.00062430 -0.00000037 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.19390376 0.00085196 -0.00090742 -0.00000077 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.20604728 -0.00000192 -0.00000458 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.26412469 0.00017854 -0.00021685 -0.00000004 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.20054240 0.00042837 -0.00046233 -0.00000020 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.20138452 0.00080523 -0.00089003 -0.00000072 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.21352804 0.00002857 -0.00003120 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.27160545 0.00025954 -0.00031684 -0.00000008 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.20832896 -0.00043628 0.00045561 -0.00000020 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.20917108 -0.00062853 0.00066700 -0.00000042 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.22131460 -0.00000268 0.00000389 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.27939201 -0.00003856 0.00004201 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.23216237 0.00037815 -0.00043679 -0.00000017 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.23300449 0.00053504 -0.00063053 -0.00000034 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.24514800 -0.00000415 -0.00000361 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.25238707 -0.00068174 0.00081773 -0.00000056 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.25322919 -0.00106197 0.00129411 -0.00000137 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.26537271 -0.00001764 0.00002080 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.25661160 0.00067648 -0.00083226 -0.00000056 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.25745372 0.00108769 -0.00135989 -0.00000148 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.26959724 0.00001008 -0.00002425 0.00000000 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.29639839 0.00041179 -0.00052373 -0.00000022 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.29724051 0.00071217 -0.00092393 -0.00000066 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.29115458 0.00002399 -0.00002253 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.27262855 0.00005534 -0.00007985 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.29958605 0.00011521 -0.00016743 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.24798044 0.00005723 -0.00004625 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.27493794 0.00007417 -0.00009639 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.28569324 -0.00020195 0.00024861 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21869908 0.00005577 -0.00005998 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.28765501 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Mu2.0001 Se1.025 In2.005 In1.014 0.24886440 0.00014476 -0.00020226 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.25961970 0.00050202 -0.00061004 -0.00000031 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.28118353 -0.00019319 0.00025717 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.29174277 0.00016863 -0.00019352 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.20338088 -0.00008813 0.00009915 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.27233681 0.00113491 -0.00146064 -0.00000166 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.23033838 -0.00004720 0.00006314 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.29929431 0.00040316 -0.00049900 -0.00000020 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.24109368 -0.00030060 0.00035483 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26265751 -0.00000701 0.00000526 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27321675 0.00005717 -0.00007081 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29935480 0.00012537 -0.00017053 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.17873277 -0.00023396 0.00024241 -0.00000006 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.24768870 0.00069551 -0.00091360 -0.00000064 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.20569026 -0.00007976 0.00009145 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.27464620 -0.00033194 0.00047085 -0.00000016 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.21644556 -0.00000943 0.00000867 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.28540150 0.00030832 -0.00037014 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.23800940 0.00024465 -0.00029059 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.24856863 -0.00009312 0.00009455 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.27470669 0.00016277 -0.00021084 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.28935983 0.00028296 -0.00037612 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14945140 -0.00006472 0.00005747 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.21840734 0.00046648 -0.00055288 -0.00000026 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.17640890 -0.00002374 0.00002521 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.24536483 -0.00001517 0.00003594 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.18716420 -0.00009534 0.00009528 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.25612013 0.00030812 -0.00044010 -0.00000014 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.20872803 0.00003463 -0.00003901 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.27768397 -0.00013264 0.00012108 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.21928727 0.00008079 -0.00009013 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.28824320 -0.00038203 0.00041910 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.24542532 0.00007326 -0.00009018 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.26007846 0.00010649 -0.00013195 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.27111164 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Mu2.0002 Se1.024 In2.006 In1.013 0.25729453 0.00089756 -0.00104545 -0.00000094 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.21529609 0.00029160 -0.00033533 -0.00000010 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.28425203 0.00081143 -0.00102263 -0.00000083 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.22605140 -0.00019367 0.00021739 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.29500733 -0.00105922 0.00134512 -0.00000142 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.24761523 -0.00041413 0.00052831 -0.00000022 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.25817447 -0.00012508 0.00016022 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.28431252 -0.00015329 0.00018345 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.29896566 -0.00052173 0.00067749 -0.00000035 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.16474322 0.00021955 -0.00021930 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.23369916 0.00122756 -0.00140756 -0.00000173 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.19170072 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Mu2.0001 Se1.025 In2.006 In1.015 0.17317470 0.00009457 -0.00008847 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.24213063 0.00046079 -0.00051890 -0.00000024 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.18393000 0.00059096 -0.00061149 -0.00000036 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.25288593 0.00070019 -0.00077784 -0.00000054 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.20549383 0.00045640 -0.00050988 -0.00000023 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.27444976 -0.00041105 0.00048744 -0.00000020 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.21605307 0.00011206 -0.00010396 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.28500900 -0.00072698 0.00096258 -0.00000070 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.24219112 0.00021892 -0.00027416 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.25684426 0.00013554 -0.00016868 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.26787744 0.00052387 -0.00068380 -0.00000036 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.29016909 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0.00012586 -0.00009114 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.19895645 0.00003326 0.00001351 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.15156435 -0.00000509 0.00001182 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.22052029 -0.00084494 0.00095142 -0.00000080 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.16212359 -0.00011609 0.00012081 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.23107952 -0.00083120 0.00094932 -0.00000079 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.18826164 -0.00000678 0.00000381 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.25721758 -0.00048758 0.00057387 -0.00000028 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.20291478 -0.00009332 0.00010792 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.27187071 -0.00095486 0.00117893 -0.00000113 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.21394796 0.00022499 -0.00029263 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.28290389 0.00068559 -0.00094882 -0.00000065 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.23623961 -0.00001866 0.00000600 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.24875837 0.00000273 0.00003631 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.25991220 -0.00024027 0.00027903 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26475491 0.00008125 -0.00013193 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27556593 -0.00005315 0.00004923 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28836861 0.00018892 -0.00024773 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.27725221 0.00003374 -0.00002304 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.25947577 -0.00103343 0.00124323 -0.00000128 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.28643326 -0.00020285 0.00023837 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.29718856 -0.00016784 0.00022612 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.19512486 -0.00006856 0.00006565 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.26408079 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Mu2.0002 Se1.026 In2.007 In1.013 0.28170995 -0.00008391 0.00011701 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.23431785 0.00047490 -0.00059136 -0.00000028 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.24487708 -0.00026130 0.00031056 -0.00000008 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.27101514 0.00012419 -0.00014289 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.28566828 0.00059132 -0.00074912 -0.00000044 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.29670146 0.00059708 -0.00078935 -0.00000047 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.15144584 0.00036884 -0.00033894 -0.00000013 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.22040177 0.00003591 -0.00005168 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.17840334 0.00013155 -0.00014424 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.24735927 -0.00006881 0.00006152 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.18915864 0.00124230 -0.00131072 -0.00000163 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.25811457 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Mu2.0002 Se1.025 In2.007 In1.015 0.22883325 -0.00002252 0.00000579 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.17063261 -0.00038386 0.00035798 -0.00000014 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.23958855 -0.00025444 0.00033454 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.19219645 0.00003479 -0.00005192 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.26115238 -0.00000220 0.00001025 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.20275568 0.00009371 -0.00013525 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.27171162 -0.00006218 0.00010337 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.22889374 -0.00012905 0.00014136 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.29784967 0.00017518 -0.00021796 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.24354688 0.00001656 -0.00003957 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.25458006 -0.00044630 0.00058146 -0.00000026 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.27687171 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Mu2.0001 Se1.028 In2.008 In1.013 0.20440706 -0.00008383 0.00008704 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.27336300 0.00011587 -0.00013327 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.23054512 0.00008294 -0.00008806 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.29950105 0.00027507 -0.00034333 -0.00000009 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.24519826 0.00023113 -0.00027418 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.25623144 0.00027286 -0.00034476 -0.00000009 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.27852309 0.00008621 -0.00010691 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.29104184 0.00045377 -0.00063676 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.11097582 0.00014678 -0.00010324 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.17993175 -0.00020025 0.00019422 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.13793332 0.00007282 -0.00006542 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.20688925 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Mu2.0001 Se1.032 In2.008 In1.014 0.25492771 -0.00018954 0.00020500 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.26744647 -0.00033014 0.00040197 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.27860030 -0.00088952 0.00116306 -0.00000103 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.28344301 0.00091791 -0.00116672 -0.00000107 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.29425403 0.00005729 -0.00003647 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.09244980 0.00003609 -0.00002137 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.16140573 -0.00006486 0.00005612 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.11940729 -0.00000692 0.00001302 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.18836323 -0.00012377 0.00011561 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.13016259 -0.00023475 0.00018181 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.19911853 -0.00022206 0.00023105 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.15172643 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Mu2.0001 Se1.034 In2.008 In1.015 0.26007428 0.00057586 -0.00072546 -0.00000042 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26491699 -0.00007608 0.00011682 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.27572800 0.00022714 -0.00027884 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28853069 -0.00011183 0.00014215 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.06780168 -0.00023275 0.00009649 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 0.13675762 -0.00026991 0.00021665 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 0.09475918 -0.00029359 0.00018667 -0.00000005 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.16371511 -0.00019931 0.00019221 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.10551448 -0.00010593 0.00007768 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.17447041 0.00015039 -0.00014511 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.12707832 0.00032034 -0.00025650 -0.00000008 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.19603425 0.00024315 -0.00025645 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.13763755 -0.00022488 0.00018879 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.20659349 0.00005252 -0.00005147 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.16377561 0.00012101 -0.00009403 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.23273154 0.00017037 -0.00019163 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.17842874 0.00061471 -0.00062083 -0.00000038 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.24738468 0.00049967 -0.00059729 -0.00000030 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.18946192 0.00036940 -0.00041208 -0.00000015 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.25841786 0.00035819 -0.00042641 -0.00000015 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.21175358 -0.00000035 -0.00001314 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.28070951 -0.00011371 0.00012753 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.22427233 0.00044477 -0.00058222 -0.00000026 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.29322826 0.00035312 -0.00046282 -0.00000016 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.23542617 -0.00003338 0.00003763 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.24026888 -0.00049578 0.00062903 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.25107989 0.00009444 -0.00014287 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.26388258 -0.00014369 0.00017821 -0.00000003 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.27768783 -0.00028285 0.00037356 -0.00000011 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.28197472 -0.00032553 0.00036290 -0.00000012 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29856088 -0.00069721 0.00089170 -0.00000062 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.03852032 -0.00000734 0.00000020 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.10747625 -0.00008035 0.00005018 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.06547782 -0.00000516 0.00000348 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.017 0.13443375 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Mu2.0002 Se1.031 In2.008 In1.017 0.22913649 -0.00004943 0.00007440 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18247221 -0.00004348 0.00005839 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.25142815 0.00000324 0.00000055 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19499097 0.00003870 -0.00006948 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.26394690 0.00015210 -0.00019192 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20614480 0.00010000 -0.00009938 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.27510073 -0.00003019 0.00004417 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21098751 -0.00008625 0.00010834 -0.00000001 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.017 0.27994345 -0.00035215 0.00044024 -0.00000016 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.22179853 -0.00002949 0.00005053 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.017 0.29075446 -0.00005551 0.00007063 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.23460121 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Mu2.0001 Se1.024 In2.009 In1.011 0.20251027 0.00006201 -0.00006450 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.27146620 -0.00004937 0.00006129 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.22946776 -0.00003296 0.00004141 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.29842369 -0.00003697 0.00004454 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.24022306 -0.00049778 0.00060503 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.26178690 -0.00002603 0.00003320 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.27234613 -0.00000488 0.00001766 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.29848419 -0.00004308 0.00005625 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.13815935 0.00002163 -0.00002787 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.012 0.20711529 -0.00016219 0.00018305 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.16511685 0.00019997 -0.00019558 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.23407278 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Mu2.0001 Se1.024 In2.009 In1.013 0.11807572 -0.00000974 0.00000816 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.18703165 0.00004607 -0.00004951 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.14503321 -0.00006679 0.00006073 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.21398914 -0.00016417 0.00017464 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.15578851 -0.00077965 0.00071946 -0.00000056 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.22474445 -0.00084111 0.00092746 -0.00000078 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.17735235 0.00005241 -0.00004800 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.24630828 0.00004515 -0.00005192 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.18791158 -0.00017920 0.00017475 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.25686752 0.00059073 -0.00069679 -0.00000041 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.21404964 -0.00001257 0.00001362 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.28300557 0.00002921 -0.00003286 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.22870277 0.00007661 -0.00009589 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.29765871 0.00028754 -0.00034915 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23973595 -0.00005689 0.00007527 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.26202761 0.00032845 -0.00038670 -0.00000013 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.27454636 -0.00004233 0.00005701 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.28570020 0.00114302 -0.00146096 -0.00000167 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.29054291 -0.00047549 0.00061604 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.09448034 0.00053887 -0.00032574 -0.00000018 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.16343627 -0.00000651 0.00000575 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.12143784 0.00001952 -0.00002263 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.19039377 -0.00020530 0.00020510 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.13219314 0.00043723 -0.00036733 -0.00000016 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.20114907 -0.00069118 0.00070532 -0.00000049 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.15375697 -0.00081494 0.00073999 -0.00000060 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.22271290 0.00006427 -0.00006682 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.16431621 0.00051971 -0.00049453 -0.00000026 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.23327214 0.00058320 -0.00065328 -0.00000038 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.19045426 -0.00026792 0.00028013 -0.00000008 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.25941019 0.00007557 -0.00009013 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.20510740 -0.00059967 0.00067108 -0.00000040 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.27406333 0.00037496 -0.00044731 -0.00000017 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.21614058 -0.00037106 0.00042601 -0.00000016 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.28509651 -0.00104467 0.00126353 -0.00000132 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.23843223 -0.00007302 0.00009147 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.25095099 -0.00123200 0.00150927 -0.00000186 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.26210482 -0.00021540 0.00028181 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.26694753 0.00193752 -0.00243726 -0.00000472 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.27775855 -0.00024492 0.00030988 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.29056123 -0.00006526 0.00005193 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.07595432 0.00002369 -0.00000975 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.14491025 -0.00032054 0.00028298 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.10291181 0.00048797 -0.00031395 -0.00000015 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.17186775 -0.00035715 0.00036684 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.11366711 0.00073380 -0.00051530 -0.00000038 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.18262305 -0.00003692 0.00002075 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.13523095 -0.00015574 0.00012194 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.20418688 0.00030653 -0.00033932 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.14579018 -0.00079892 0.00069722 -0.00000056 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.21474612 0.00020811 -0.00021118 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.17192824 -0.00024397 0.00023425 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.24088417 0.00029956 -0.00036666 -0.00000011 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.18658137 -0.00073025 0.00074009 -0.00000054 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.25553731 0.00079235 -0.00099064 -0.00000078 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19761455 0.00168618 -0.00179610 -0.00000303 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.26657049 -0.00020511 0.00023946 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21990621 -0.00023078 0.00024939 -0.00000006 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.28886214 -0.00000775 0.00000662 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.23242496 0.00016046 -0.00019613 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.24357880 -0.00132161 0.00157056 -0.00000208 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24842151 0.00078166 -0.00093063 -0.00000073 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.25923252 0.00016381 -0.00025772 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.27203521 0.00119926 -0.00147123 -0.00000176 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.28584046 0.00079724 -0.00101902 -0.00000081 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.29012735 -0.00062097 0.00078689 -0.00000049 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.05130620 -0.00001184 0.00000444 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.12026214 0.00011741 -0.00009036 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.07826370 -0.00018541 0.00009423 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.14721963 -0.00001745 0.00000542 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.08901900 -0.00090468 0.00052500 -0.00000047 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.15797493 -0.00059018 0.00052677 -0.00000031 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.11058283 0.00008312 -0.00005377 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.17953877 -0.00005668 0.00006078 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.12114207 -0.00022738 0.00016765 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.19009800 0.00035892 -0.00036258 -0.00000013 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.14728012 0.00001007 -0.00000759 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.21623606 -0.00006068 0.00007574 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.16193326 0.00032642 -0.00030599 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.23088919 -0.00001337 0.00003707 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.17296644 -0.00061102 0.00059675 -0.00000036 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.24192237 -0.00071306 0.00080663 -0.00000058 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.19525810 0.00022000 -0.00021629 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.26421403 0.00016357 -0.00019079 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.20777685 0.00001492 -0.00000970 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.27673278 -0.00011664 0.00013782 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.21893068 0.00144957 -0.00165616 -0.00000240 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.28788662 0.00085575 -0.00105519 -0.00000090 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.22377339 -0.00055076 0.00064481 -0.00000036 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.29272933 -0.00034986 0.00044655 -0.00000016 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.23458441 0.00065587 -0.00073635 -0.00000048 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.24738710 -0.00031595 0.00037424 -0.00000012 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.26119235 -0.00021961 0.00029126 -0.00000006 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.26547924 -0.00007698 0.00010143 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.28206540 0.00061413 -0.00079261 -0.00000049 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02202484 0.00007207 -0.00001048 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09098077 -0.00014801 0.00008831 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04898234 0.00010311 -0.00003290 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11793827 -0.00022179 0.00016718 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05973764 0.00023880 -0.00009172 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.12869357 -0.00021791 0.00015525 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08130147 -0.00021161 0.00011211 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.15025740 0.00015114 -0.00013466 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09186071 -0.00041238 0.00024085 -0.00000010 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.16081664 0.00024009 -0.00020569 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11799876 -0.00012474 0.00009016 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18695469 0.00016140 -0.00017026 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13265190 -0.00036324 0.00028816 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20160783 0.00045574 -0.00049666 -0.00000023 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14368508 0.00069401 -0.00059301 -0.00000041 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21264101 -0.00037939 0.00039457 -0.00000015 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16597673 -0.00022254 0.00021398 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23493266 0.00003978 -0.00004337 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17849549 -0.00017169 0.00017694 -0.00000003 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24745142 0.00011515 -0.00013147 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18964932 -0.00038478 0.00039282 -0.00000015 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25860525 0.00024753 -0.00027853 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19449203 0.00058458 -0.00062408 -0.00000036 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26344796 -0.00032629 0.00036508 -0.00000012 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20530304 -0.00008058 0.00006258 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27425898 0.00003485 -0.00002243 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21810573 0.00039476 -0.00043565 -0.00000017 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28706166 -0.00059626 0.00074804 -0.00000045 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23191099 0.00033238 -0.00038384 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23619787 0.00000275 -0.00000189 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25278404 -0.00046984 0.00056055 -0.00000026 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27342703 0.00002327 -0.00003579 0.00000000 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29795322 -0.00003662 0.00005513 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29247571 0.00022942 -0.00036871 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.27239207 0.00009950 -0.00015942 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.25230844 0.00023864 -0.00031752 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.28357890 0.00018216 -0.00024802 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.24879670 -0.00011068 0.00014012 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28006716 -0.00012221 0.00015353 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.22871306 0.00025518 -0.00029329 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.29766899 0.00111271 -0.00141012 -0.00000157 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.25998353 0.00013535 -0.00016771 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.20511769 0.00008408 -0.00010383 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.27407362 0.00087126 -0.00107699 -0.00000094 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.23638815 0.00022984 -0.00028019 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.28562485 0.00033724 -0.00047163 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.29462159 -0.00003797 0.00005569 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23027067 -0.00038924 0.00048195 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29922661 0.00044084 -0.00059393 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26154114 0.00000104 0.00001957 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.21018704 -0.00028986 0.00032341 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.27914297 0.00030697 -0.00035553 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.24145750 -0.00030549 0.00036466 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.29069421 -0.00032198 0.00042678 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18659166 -0.00019716 0.00020604 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25554759 0.00048038 -0.00057470 -0.00000028 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21786213 -0.00037643 0.00043481 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.28681806 -0.00019386 0.00024170 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.26709883 -0.00019880 0.00026153 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.29306436 -0.00012189 0.00015684 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.16806564 -0.00036549 0.00035143 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.23702157 0.00021940 -0.00025555 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.19933610 0.00033305 -0.00037282 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.26829204 0.00001929 -0.00000241 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.24857281 0.00076190 -0.00092836 -0.00000071 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.27453834 -0.00025101 0.00033341 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.28774992 0.00017730 -0.00022623 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.26997347 0.00005680 -0.00006222 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.20562256 0.00007300 -0.00008787 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.27457849 0.00035509 -0.00046096 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.23689303 -0.00003573 0.00002268 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.28612973 0.00004071 -0.00007695 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.18553892 0.00027405 -0.00029176 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.25449486 0.00059971 -0.00070247 -0.00000042 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.21680939 0.00034043 -0.00040470 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.28576532 0.00089282 -0.00108759 -0.00000097 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.26604609 0.00028732 -0.00037824 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.29201162 -0.00009173 0.00013496 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.16194355 0.00039231 -0.00037674 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.23089948 0.00072746 -0.00084806 -0.00000062 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.19321401 0.00029403 -0.00031572 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.26216995 0.00091187 -0.00108997 -0.00000099 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.24245072 -0.00000230 0.00000477 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.26841625 0.00025115 -0.00033667 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.29522326 -0.00053505 0.00070812 -0.00000038 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.14341752 -0.00002651 0.00002687 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.21237346 0.00016072 -0.00016340 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.17468799 -0.00050558 0.00050815 -0.00000026 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.24364392 -0.00013182 0.00015494 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.22392469 -0.00053509 0.00062037 -0.00000033 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.29288063 -0.00046739 0.00057751 -0.00000027 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.24989022 0.00006375 -0.00007024 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.27669724 0.00000906 -0.00002255 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.28417800 -0.00053639 0.00069316 -0.00000037 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.29196456 -0.00009562 0.00012849 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.11876941 0.00016221 -0.00012695 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.18772534 0.00032809 -0.00033847 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.15003988 0.00042858 -0.00038827 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.21899581 0.00060783 -0.00065918 -0.00000040 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.19927658 0.00038450 -0.00043282 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.26823251 0.00037183 -0.00046786 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.22524211 0.00004047 -0.00004462 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.29419804 0.00008243 -0.00013627 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.25204913 -0.00015403 0.00019302 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.25952989 0.00011918 -0.00014859 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.26731645 0.00010492 -0.00013668 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.29114985 0.00052640 -0.00067832 -0.00000036 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25846855 -0.00006453 0.00007732 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.28973902 0.00007579 -0.00009862 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.24069211 0.00005049 -0.00006502 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.27196258 0.00005603 -0.00007064 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17634120 -0.00018168 0.00018891 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24529713 0.00033687 -0.00040617 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20761166 -0.00001359 0.00001388 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27656760 0.00004968 -0.00006707 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25684837 -0.00004115 0.00006088 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28281390 -0.00002811 0.00003786 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15625756 -0.00003839 0.00003132 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22521349 0.00038240 -0.00042838 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18752803 -0.00002880 0.00002318 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25648396 0.00033146 -0.00038344 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23676473 -0.00008864 0.00010602 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.26273026 0.00001457 -0.00001253 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28953728 0.00004235 -0.00004501 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29701804 -0.00007261 0.00009900 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13266218 0.00000648 -0.00001032 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20161812 0.00050863 -0.00054604 -0.00000028 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16393265 -0.00004990 0.00004483 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23288858 0.00035028 -0.00039329 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21316935 -0.00005064 0.00005373 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28212529 -0.00032791 0.00037602 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23913489 -0.00000593 0.00000682 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26594190 -0.00005391 0.00008092 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27342266 -0.00003798 0.00005039 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.28120922 0.00003654 -0.00004550 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11413616 -0.00026985 0.00019488 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18309209 0.00023015 -0.00022966 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14540663 0.00000586 -0.00000875 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21436256 0.00002504 -0.00001778 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19464333 0.00039846 -0.00041940 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26359926 -0.00027458 0.00030119 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.22060886 -0.00014321 0.00017484 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28956479 0.00011143 -0.00015317 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24741588 0.00041511 -0.00049844 -0.00000021 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25489664 0.00040159 -0.00048761 -0.00000020 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26268320 -0.00029762 0.00034931 -0.00000010 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28651660 0.00028926 -0.00036688 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08948805 0.00005932 -0.00003558 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15844398 0.00023781 -0.00021563 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.12075851 -0.00002872 0.00001834 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.18971445 0.00031433 -0.00031569 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.16999522 -0.00019767 0.00019001 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23895115 -0.00013507 0.00014845 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.19596075 0.00001804 -0.00001732 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.26491668 0.00005203 -0.00007607 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.22276776 -0.00013735 0.00016229 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.29172370 -0.00032479 0.00041270 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.23024853 -0.00018711 0.00021880 -0.00000004 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29920446 -0.00012418 0.00015792 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.23803509 0.00017671 -0.00020117 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.26186849 -0.00012625 0.00015215 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.28209319 0.00039473 -0.00049793 -0.00000020 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.28631773 -0.00013019 0.00017487 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06020668 -0.00007218 0.00002844 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.12916262 0.00017636 -0.00013803 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09147715 -0.00002191 0.00001172 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.16043308 0.00008839 -0.00007374 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14071385 0.00011802 -0.00009964 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.20966979 -0.00011962 0.00011243 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16667938 -0.00003389 0.00003576 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23563532 0.00006041 -0.00007800 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19348640 0.00012095 -0.00012421 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26244233 -0.00026251 0.00031655 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20096716 0.00010154 -0.00010832 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.26992309 -0.00014101 0.00016802 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20875372 -0.00011204 0.00011805 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27770966 0.00014655 -0.00015690 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23258713 0.00002866 -0.00003108 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25281183 -0.00021673 0.00025898 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25703636 0.00015169 -0.00018743 -0.00000003 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29682315 0.00011113 -0.00014227 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25691030 0.00028901 -0.00039811 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28818077 0.00007501 -0.00014833 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19974662 0.00096152 -0.00107428 -0.00000103 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26870255 0.00277527 -0.00337037 -0.00000935 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23101709 0.00062682 -0.00074331 -0.00000047 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29997302 0.00186140 -0.00226263 -0.00000421 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28025379 0.00069848 -0.00106300 -0.00000074 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24361292 -0.00112114 0.00138562 -0.00000155 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27488339 -0.00003600 0.00011305 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18644924 -0.00004422 0.00003392 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25540517 0.00082020 -0.00092585 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21771971 -0.00022554 0.00025463 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28667564 0.00003789 0.00004648 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26695641 -0.00072598 0.00104249 -0.00000076 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29292194 0.00041260 -0.00058798 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17315186 -0.00102523 0.00098236 -0.00000101 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.24210779 -0.00024197 0.00032736 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20442232 0.00075501 -0.00089792 -0.00000068 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.27337826 0.00011705 -0.00008221 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25365903 0.00171469 -0.00213235 -0.00000366 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27962456 -0.00091033 0.00129901 -0.00000118 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27239057 0.00012825 -0.00010232 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20314290 -0.00064495 0.00072702 -0.00000047 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27209883 0.00031070 -0.00044271 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23441337 0.00001701 0.00002535 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28365007 0.00029461 -0.00046924 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14597922 -0.00021593 0.00019544 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21493515 -0.00031274 0.00038504 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17724969 -0.00035603 0.00036795 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24620562 -0.00069017 0.00082845 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22648639 -0.00048788 0.00070427 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29544232 -0.00015833 0.00037403 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25245192 0.00008468 -0.00011725 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27925894 0.00027651 -0.00038761 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28673970 0.00005844 -0.00006750 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29452626 0.00029872 -0.00034245 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13268184 -0.00074503 0.00058283 -0.00000043 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20163777 -0.00027985 0.00031488 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16395230 0.00061079 -0.00062755 -0.00000038 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23290824 0.00012712 -0.00013983 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21318901 0.00128364 -0.00151797 -0.00000195 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28214494 0.00012212 -0.00011776 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23915454 -0.00063384 0.00084835 -0.00000054 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26596155 0.00139921 -0.00169889 -0.00000238 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27344232 -0.00071809 0.00089299 -0.00000064 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28122888 -0.00066046 0.00076854 -0.00000051 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09221182 -0.00020424 0.00010871 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16116775 -0.00000937 -0.00000006 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12348228 0.00028318 -0.00022899 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19243822 0.00013443 -0.00013800 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17271899 0.00059483 -0.00064900 -0.00000039 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24167492 0.00010469 -0.00015604 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19868452 -0.00011610 0.00014370 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26764045 -0.00002513 0.00003279 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22549153 0.00046001 -0.00051012 -0.00000023 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29444747 -0.00001143 0.00002198 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23297230 -0.00026294 0.00030331 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24075886 -0.00035671 0.00038345 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26459226 0.00013480 -0.00016405 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28481697 0.00034079 -0.00042402 -0.00000014 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28904150 0.00046507 -0.00062544 -0.00000029 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25589509 0.00035977 -0.00043034 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28716556 -0.00034943 0.00042276 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18664742 -0.00025209 0.00025240 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25560335 -0.00032101 0.00037862 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21791788 0.00012500 -0.00012304 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28687382 0.00005112 -0.00004550 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26715459 0.00018090 -0.00021814 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29312012 -0.00008768 0.00011575 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12948374 0.00057272 -0.00046710 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19843967 -0.00088296 0.00088852 -0.00000078 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16075420 0.00056540 -0.00053059 -0.00000030 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22971014 0.00066094 -0.00074135 -0.00000049 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20999091 0.00017317 -0.00022050 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27894684 0.00097888 -0.00118227 -0.00000116 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23595644 0.00021574 -0.00025997 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26276345 -0.00080749 0.00102034 -0.00000082 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27024422 0.00060730 -0.00078637 -0.00000048 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27803078 0.00009769 -0.00012116 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11618636 -0.00091165 0.00065694 -0.00000060 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18514229 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Mu2.0002 Se2.014 In2.009 In2.008 0.14467227 0.00012053 -0.00009300 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10698680 0.00029391 -0.00019342 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17594274 -0.00017028 0.00015687 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15622351 0.00092257 -0.00082743 -0.00000076 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22517944 -0.00022594 0.00025099 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18218904 -0.00026577 0.00026270 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25114497 0.00008765 -0.00009477 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20899605 0.00107040 -0.00118396 -0.00000127 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27795199 -0.00006984 0.00007386 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21647682 -0.00094388 0.00107006 -0.00000101 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28543275 -0.00027520 0.00034315 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22426338 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Mu2.0002 Se1.031 In2.009 In1.017 0.21264101 -0.00067076 0.00071727 -0.00000048 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16597673 0.00026154 -0.00023889 -0.00000006 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23493266 0.00010963 -0.00011368 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17849549 0.00029436 -0.00030183 -0.00000009 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24745142 0.00001892 -0.00002671 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18964932 -0.00015024 0.00014452 -0.00000002 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25860525 0.00064238 -0.00074428 -0.00000048 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19449203 -0.00045692 0.00050041 -0.00000023 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26344796 -0.00043985 0.00051900 -0.00000023 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20530304 0.00007716 -0.00009565 -0.00000001 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27425898 0.00009013 -0.00011286 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21810573 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Mu2.0001 Se2.015 In1.014 In1.013 0.25998353 0.00009112 -0.00012893 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.29462159 0.00019012 -0.00024071 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23027067 0.00023599 -0.00027894 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29922661 0.00014035 -0.00016495 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26154114 0.00005197 -0.00006046 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.21018704 0.00060173 -0.00065411 -0.00000039 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.27914297 0.00025527 -0.00031380 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.24145750 0.00030160 -0.00034872 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.29069421 -0.00003326 0.00004245 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18659166 0.00066895 -0.00068807 -0.00000046 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25554759 0.00042275 -0.00048602 -0.00000021 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21786213 0.00034961 -0.00038350 -0.00000013 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.28681806 -0.00051012 0.00062882 -0.00000032 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.26709883 -0.00018907 0.00022077 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.29306436 0.00036204 -0.00045776 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.28774992 -0.00026814 0.00034196 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.26997347 -0.00006746 0.00007652 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.20562256 -0.00021135 0.00022708 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.27457849 -0.00030175 0.00036224 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.23689303 -0.00005587 0.00004829 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.28612973 -0.00014076 0.00018424 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.18553892 -0.00024693 0.00025071 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.25449486 -0.00017724 0.00020359 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.21680939 0.00005109 -0.00007202 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.28576532 0.00048259 -0.00058705 -0.00000028 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.26604609 0.00003836 -0.00005646 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.29201162 0.00003025 -0.00002866 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.16194355 -0.00030201 0.00028016 -0.00000008 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.23089948 -0.00017926 0.00020881 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.19321401 -0.00014242 0.00015226 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.26216995 0.00038566 -0.00044344 -0.00000017 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.24245072 0.00006865 -0.00007897 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.26841625 -0.00015613 0.00018550 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.29522326 0.00033253 -0.00042360 -0.00000014 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.14341752 -0.00045907 0.00038478 -0.00000018 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.21237346 -0.00029697 0.00032009 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.17468799 -0.00044889 0.00043613 -0.00000020 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.24364392 0.00047803 -0.00055091 -0.00000026 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.22392469 0.00007686 -0.00008905 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.29288063 0.00089003 -0.00109287 -0.00000097 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.24989022 -0.00018419 0.00021887 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.27669724 0.00060516 -0.00075868 -0.00000046 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.28417800 0.00036795 -0.00047464 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.29196456 -0.00021254 0.00026608 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25846855 0.00011359 -0.00013020 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.28973902 -0.00008377 0.00009750 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.24069211 0.00008103 -0.00009399 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.27196258 0.00004901 -0.00005606 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17634120 0.00000633 -0.00000325 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24529713 0.00002901 -0.00002954 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20761166 -0.00000039 -0.00000717 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27656760 -0.00003566 0.00004297 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25684837 0.00009662 -0.00010924 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28281390 -0.00007649 0.00010344 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15625756 0.00022756 -0.00020114 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22521349 -0.00002901 0.00002393 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18752803 0.00018413 -0.00019216 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25648396 0.00002254 -0.00003662 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23676473 -0.00004199 0.00005061 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.26273026 0.00000150 0.00000208 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28953728 -0.00035888 0.00044943 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29701804 -0.00014215 0.00018448 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13266218 0.00025942 -0.00020912 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20161812 0.00008104 -0.00008490 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16393265 0.00015478 -0.00013852 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23288858 -0.00000818 0.00000569 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21316935 -0.00009663 0.00010440 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28212529 -0.00044778 0.00054607 -0.00000024 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23913489 0.00014576 -0.00017558 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26594190 -0.00034723 0.00043608 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27342266 -0.00015763 0.00020396 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.28120922 0.00015514 -0.00019353 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11413616 -0.00014714 0.00010529 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18309209 -0.00018667 0.00017958 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14540663 -0.00024005 0.00020693 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21436256 0.00022286 -0.00024057 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19464333 0.00012915 -0.00014066 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26359926 0.00028185 -0.00032976 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.22060886 -0.00002986 0.00003599 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28956479 -0.00014242 0.00018064 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24741588 0.00030762 -0.00037987 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25489664 0.00010758 -0.00013831 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26268320 -0.00038358 0.00047214 -0.00000018 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28651660 -0.00021128 0.00026361 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08948805 0.00022795 -0.00012729 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15844398 0.00009441 -0.00008634 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.12075851 0.00028759 -0.00021210 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.18971445 -0.00015058 0.00014247 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.16999522 -0.00010567 0.00010395 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23895115 -0.00059770 0.00067868 -0.00000041 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.19596075 0.00006653 -0.00006816 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.26491668 0.00010249 -0.00013341 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.22276776 -0.00037420 0.00042614 -0.00000016 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.29172370 -0.00028696 0.00035671 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.23024853 -0.00017746 0.00020897 -0.00000004 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29920446 -0.00040244 0.00049864 -0.00000020 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.23803509 0.00037217 -0.00043821 -0.00000016 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.26186849 0.00024960 -0.00030090 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.28209319 0.00049230 -0.00063030 -0.00000031 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.28631773 -0.00041541 0.00052030 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25691030 -0.00076040 0.00092861 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28818077 -0.00038242 0.00050932 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24361292 0.00075767 -0.00093131 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27488339 0.00038403 -0.00051176 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18644924 0.00099387 -0.00099962 -0.00000099 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25540517 0.00094613 -0.00108147 -0.00000102 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21771971 0.00018909 -0.00016045 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28667564 0.00023408 -0.00026502 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26695641 0.00036010 -0.00049680 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29292194 0.00052858 -0.00074137 -0.00000039 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27239057 -0.00001733 -0.00001477 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20314290 0.00057635 -0.00064821 -0.00000037 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27209883 0.00068260 -0.00081955 -0.00000056 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23441337 0.00038446 -0.00047066 -0.00000018 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28365007 0.00006128 0.00000328 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14597922 0.00057316 -0.00048864 -0.00000028 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21493515 0.00065651 -0.00068053 -0.00000045 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17724969 -0.00018990 0.00021779 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24620562 -0.00029805 0.00035140 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22648639 0.00021785 -0.00027210 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29544232 0.00012980 -0.00011274 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25245192 0.00011281 -0.00015413 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27925894 -0.00069971 0.00089417 -0.00000063 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28673970 -0.00013543 0.00017255 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29452626 -0.00021177 0.00025581 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13268184 0.00009120 -0.00007069 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20163777 0.00009816 -0.00009461 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16395230 0.00014024 -0.00010609 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23290824 0.00016951 -0.00020145 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21318901 0.00016974 -0.00020651 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28214494 0.00007066 -0.00006581 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23915454 0.00026687 -0.00032044 -0.00000009 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26596155 -0.00007962 0.00011211 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27344232 -0.00010312 0.00013328 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28122888 -0.00062044 0.00077571 -0.00000048 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25589509 -0.00075152 0.00092874 -0.00000070 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28716556 0.00065894 -0.00083434 -0.00000055 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18664742 0.00024925 -0.00028473 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25560335 -0.00044861 0.00051050 -0.00000023 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21791788 -0.00003205 0.00005330 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28687382 0.00020253 -0.00023994 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26715459 0.00032174 -0.00037704 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29312012 -0.00007720 0.00007734 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12948374 -0.00113029 0.00087188 -0.00000099 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19843967 -0.00146044 0.00147154 -0.00000215 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16075420 -0.00064779 0.00059586 -0.00000039 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22971014 0.00088872 -0.00097297 -0.00000086 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20999091 0.00025453 -0.00026640 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27894684 0.00159140 -0.00192643 -0.00000307 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23595644 -0.00059647 0.00069203 -0.00000041 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26276345 0.00143374 -0.00175923 -0.00000252 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27024422 0.00081600 -0.00104692 -0.00000085 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27803078 -0.00027055 0.00032889 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11618636 -0.00057574 0.00040420 -0.00000023 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18514229 0.00000348 -0.00000293 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14745682 0.00002691 -0.00001529 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21641276 0.00000395 -0.00000372 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19669353 -0.00009512 0.00009575 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26564946 0.00010850 -0.00013189 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22265906 -0.00042490 0.00047049 -0.00000020 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29161499 -0.00002832 0.00003813 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24946607 0.00031461 -0.00037567 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25694683 0.00029435 -0.00035727 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26473340 -0.00042280 0.00051676 -0.00000022 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28856680 0.00013129 -0.00014877 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07571634 -0.00011980 0.00005446 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14467227 0.00025611 -0.00020623 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10698680 0.00025488 -0.00016841 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17594274 -0.00015039 0.00013913 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15622351 -0.00019007 0.00017348 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22517944 -0.00027825 0.00030539 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18218904 -0.00015447 0.00014475 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25114497 0.00015438 -0.00018311 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20899605 -0.00022275 0.00025610 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27795199 -0.00028520 0.00033742 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21647682 0.00002994 -0.00002307 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28543275 -0.00039051 0.00047657 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22426338 0.00039895 -0.00046442 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29321931 0.00021211 -0.00025914 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24809678 0.00035714 -0.00041924 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26832148 -0.00067253 0.00082318 -0.00000055 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27254602 0.00012321 -0.00013714 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9917 1.9911 1.9903 1.9896 1.9892 1.9889 1.9879 1.9873 1 FE1 1s 0.0314 0.4136 0.0162 0.0253 0.0241 0.0903 0.0215 0.0182 0.0061 0.0320 2 FE1 1s 0.0552 0.7263 0.0236 0.0478 0.0448 0.1668 0.0393 0.0319 0.0117 0.0587 3 FE1 1s 0.0344 0.4879 0.0141 0.0612 0.0410 0.1287 0.0310 0.0429 0.0065 0.0595 4 FE1 1s 0.0151 0.0167 0.0930 -0.0275 -0.0394 0.0062 0.0079 -0.0615 0.0292 0.0320 5 FE1 1s -0.0213 0.0147 -0.0649 -0.0945 0.0630 -0.1128 0.0037 0.1197 -0.1080 -0.0657 6 FE1 1s 0.0063 -0.0088 0.0051 0.0161 0.0321 0.0217 -0.0056 -0.0237 -0.0183 0.0558 7 FE1 2px 0.0000 -0.0003 0.0085 -0.0110 0.0615 -0.0109 -0.0312 0.0036 0.0010 -0.0705 8 FE1 2px 0.0001 -0.0018 0.0561 -0.0720 0.4039 -0.0719 -0.2057 0.0237 0.0068 -0.4685 9 FE1 2px 0.0001 -0.0011 0.0281 -0.0337 0.2102 -0.0397 -0.1059 0.0132 0.0204 -0.2611 10 FE1 2px -0.0004 0.0013 -0.0029 -0.0002 0.0258 -0.0115 0.0087 0.0004 0.0013 0.0043 11 FE1 2px -0.0007 0.0025 0.0174 -0.0455 0.1134 0.0002 -0.0827 0.0038 -0.0989 0.1092 12 FE1 2pz -0.0006 0.0017 -0.0640 -0.0731 -0.0074 -0.0015 0.0015 0.0050 0.0026 0.0240 13 FE1 2pz -0.0041 0.0109 -0.4221 -0.4830 -0.0494 -0.0100 0.0098 0.0332 0.0177 0.1605 14 FE1 2pz -0.0025 0.0003 -0.2312 -0.2480 -0.0202 0.0136 0.0098 0.0206 0.0114 0.1074 15 FE1 2pz -0.0129 0.0362 -0.0557 -0.1027 -0.0246 -0.1016 -0.0242 0.0452 -0.0217 -0.1443 16 FE1 2pz -0.0014 0.0313 -0.0076 -0.0681 -0.0796 -0.0658 -0.0036 -0.0163 0.0410 -0.1354 17 FE1 3d0 0.0087 -0.0863 0.5493 -0.4674 -0.0885 0.3349 0.1137 -0.1087 0.0649 -0.0196 18 FE1 3d0 0.0051 -0.0307 0.2197 -0.1846 -0.0319 0.1362 0.0451 -0.0459 0.0238 -0.0001 19 FE1 3d0 0.0193 -0.0195 0.0375 0.0275 -0.0438 0.0687 0.0256 -0.1004 0.0625 0.0295 20 FE1 3d1+ -0.0005 0.0055 -0.0331 0.0249 0.0153 -0.0184 -0.0218 0.0075 -0.0359 0.0173 21 FE1 3d1+ -0.0002 0.0021 -0.0098 0.0029 0.0262 -0.0066 -0.0229 0.0034 -0.0385 0.0265 22 FE1 3d1+ 0.0004 -0.0048 0.0291 -0.0391 0.1363 0.0190 -0.0936 0.0120 -0.1048 0.1490 23 FE1 3d2+ 0.0001 -0.0006 0.0023 -0.0002 -0.0121 0.0004 0.0096 -0.0015 0.0256 -0.0147 24 FE1 3d2+ -0.0003 -0.0001 -0.0016 0.0041 -0.0213 -0.0007 0.0144 -0.0012 0.0275 -0.0230 25 FE1 3d2+ 0.0011 -0.0037 -0.0040 0.0208 -0.0148 0.0143 -0.0211 0.0068 0.0414 0.0027 26 FE1 4f0 -0.0001 0.0000 -0.0020 -0.0013 0.0001 -0.0006 -0.0003 0.0000 -0.0005 0.0015 27 FE1 4f1+ 0.0000 -0.0001 -0.0001 0.0011 -0.0024 0.0004 0.0016 -0.0001 0.0005 0.0028 28 FE1 4f2+ 0.0000 0.0001 -0.0002 -0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0004 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0005 0.0004 0.0000 -0.0004 -0.0001 -0.0001 -0.0001 0.0004 30 FE2 1s 0.4218 -0.0350 -0.0262 0.0026 0.0083 0.0272 0.0099 0.0666 -0.0005 -0.0264 31 FE2 1s 0.7509 -0.0620 -0.0520 0.0055 0.0161 0.0511 0.0190 0.1272 -0.0015 -0.0539 32 FE2 1s 0.4774 -0.0422 -0.0286 0.0030 0.0110 0.0445 0.0158 0.1098 0.0008 -0.0330 33 FE2 1s 0.0319 0.0086 0.0384 -0.0304 -0.0098 -0.0947 -0.0210 -0.0407 -0.0249 0.0143 34 FE2 1s 0.0109 -0.0143 0.0354 0.0900 -0.0742 0.1009 -0.0050 -0.1179 0.1153 0.0274 35 FE2 1s -0.0009 0.0117 -0.0086 -0.0242 -0.0269 -0.0278 -0.0007 0.0027 0.0125 -0.0524 36 FE2 2px 0.0000 0.0000 0.0005 -0.0015 0.0198 -0.0211 0.0813 -0.0061 -0.0393 -0.0114 37 FE2 2px 0.0002 0.0000 0.0032 -0.0099 0.1304 -0.1395 0.5378 -0.0402 -0.2610 -0.0758 38 FE2 2px 0.0000 0.0000 0.0013 -0.0043 0.0657 -0.0714 0.2736 -0.0202 -0.1210 -0.0386 39 FE2 2px -0.0002 -0.0007 0.0085 -0.0138 0.0463 -0.0127 0.0284 0.0004 -0.0280 0.0313 40 FE2 2px 0.0008 0.0004 -0.0031 0.0036 -0.0033 -0.0228 0.0971 -0.0107 -0.0400 -0.0365 41 FE2 2pz -0.0008 0.0003 0.0186 -0.0097 -0.0114 -0.0261 0.0010 0.0852 -0.0022 0.0116 42 FE2 2pz -0.0049 0.0022 0.1215 -0.0636 -0.0753 -0.1728 0.0064 0.5642 -0.0146 0.0772 43 FE2 2pz 0.0007 -0.0001 0.0701 -0.0334 -0.0388 -0.0890 0.0022 0.2716 -0.0074 0.0491 44 FE2 2pz -0.0288 0.0169 0.0241 -0.0572 -0.0252 -0.0616 -0.0079 0.1477 -0.0106 -0.0906 45 FE2 2pz -0.0172 0.0063 0.0043 -0.0062 -0.0259 0.0011 0.0036 0.0673 0.0210 -0.0474 46 FE2 3d0 0.0018 -0.0031 0.0351 -0.0211 -0.0045 0.0172 0.0053 -0.0115 0.0032 0.0043 47 FE2 3d0 0.0021 0.0007 0.0175 -0.0115 -0.0055 -0.0002 0.0000 -0.0097 0.0020 -0.0064 48 FE2 3d0 -0.0206 0.0189 0.0039 -0.0767 0.0012 -0.0478 -0.0036 0.0517 -0.0341 -0.0692 49 FE2 3d1+ -0.0001 0.0001 0.0001 -0.0004 0.0033 0.0013 -0.0161 0.0018 0.0334 0.0074 50 FE2 3d1+ 0.0002 0.0000 0.0006 -0.0012 0.0015 0.0043 -0.0253 0.0017 0.0325 0.0087 51 FE2 3d1+ -0.0006 -0.0018 0.0107 -0.0144 0.0384 0.0228 -0.1017 0.0162 0.0053 0.0668 52 FE2 3d2+ 0.0000 -0.0002 0.0012 -0.0008 -0.0009 0.0028 -0.0100 0.0006 0.0163 0.0069 53 FE2 3d2+ -0.0002 -0.0002 0.0013 -0.0014 0.0008 0.0043 -0.0177 0.0022 0.0152 0.0089 54 FE2 3d2+ 0.0023 0.0021 -0.0118 0.0170 -0.0696 -0.0033 0.0242 -0.0155 0.0687 -0.0634 55 FE2 4f0 0.0002 -0.0001 0.0008 -0.0005 -0.0001 0.0009 -0.0001 -0.0003 0.0003 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0004 0.0009 -0.0002 0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0004 0.0010 -0.0004 0.0002 0.0003 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0000 -0.0002 -0.0006 -0.0001 0.0005 0.0000 0.0001 59 H1 1s 0.0003 -0.0011 0.0181 -0.0139 0.0135 -0.0487 0.0102 -0.0225 0.0795 0.0390 60 H1 1s 0.0013 -0.0003 0.0049 -0.0265 0.0433 -0.0097 0.0022 -0.0209 -0.0440 0.0338 61 H23 1s 0.0001 -0.0008 0.0266 -0.0170 -0.0471 -0.0612 -0.0381 -0.0436 -0.0839 0.0026 62 H23 1s 0.0036 0.0018 -0.0170 -0.0099 -0.0540 -0.0092 -0.0079 -0.0378 0.0452 -0.0552 63 O1 1s -0.0148 -0.0154 -0.0874 0.0214 -0.1002 0.2519 -0.0550 0.0520 -0.2778 -0.1432 64 O1 1s 0.0169 0.0192 0.0927 -0.0248 0.1622 -0.3124 0.0674 -0.0557 0.2841 0.1990 65 O1 2px -0.0075 -0.0082 -0.0176 -0.0084 -0.0131 0.0087 -0.0062 -0.0201 0.0337 0.0186 66 O1 2px -0.0084 -0.0094 -0.0061 -0.0040 -0.0369 0.0303 -0.0075 -0.0100 0.0395 -0.0021 67 O1 2px -0.0012 -0.0020 0.0153 0.0094 -0.0660 0.0093 -0.0004 0.0052 0.0864 -0.0348 68 O1 2pz -0.0080 0.0102 0.0101 0.0025 0.0245 -0.0107 -0.0446 -0.0101 0.0239 0.0000 69 O1 2pz -0.0063 0.0074 0.0120 -0.0030 0.0279 -0.0050 -0.0526 -0.0059 0.0155 0.0111 70 O1 2pz 0.0217 -0.0233 0.0107 0.1012 -0.0725 0.0593 0.0973 -0.1119 0.0844 0.0020 71 O1 3d0 0.0002 0.0003 -0.0022 0.0010 0.0002 0.0014 0.0000 0.0009 -0.0046 -0.0018 72 O1 3d1+ 0.0006 -0.0007 0.0001 0.0002 -0.0015 -0.0001 0.0037 -0.0003 0.0006 0.0005 73 O1 3d2+ 0.0006 0.0003 0.0052 -0.0021 0.0036 -0.0087 0.0024 -0.0023 0.0108 0.0057 74 O23 1s -0.0290 -0.0294 -0.1565 -0.0017 0.2467 0.2874 0.1830 0.1032 0.3039 -0.0390 75 O23 1s 0.0350 0.0375 0.1483 0.0344 -0.3318 -0.3513 -0.2253 -0.1136 -0.3177 0.0151 76 O23 2px 0.0075 0.0073 0.0223 0.0037 0.0318 -0.0130 0.0215 0.0198 0.0201 0.0142 77 O23 2px 0.0083 0.0083 0.0064 0.0106 0.0043 -0.0218 0.0075 0.0098 0.0248 -0.0058 78 O23 2px 0.0038 0.0012 -0.0437 0.0540 -0.1354 0.0132 -0.0060 -0.0024 0.1768 -0.1110 79 O23 2py 0.0131 0.0113 0.0380 0.0150 -0.0395 0.0117 -0.0145 0.0329 0.0272 0.0073 80 O23 2py 0.0145 0.0151 0.0126 0.0132 -0.0504 -0.0167 -0.0283 0.0179 0.0194 -0.0119 81 O23 2py -0.0008 0.0017 -0.0300 0.0019 0.0403 -0.0002 -0.0134 0.0061 -0.0252 0.0197 82 O23 2pz -0.0157 0.0171 0.0297 0.0051 -0.0309 -0.0161 0.0337 -0.0372 -0.0277 -0.0122 83 O23 2pz -0.0132 0.0117 0.0282 0.0038 -0.0363 -0.0120 0.0493 -0.0286 -0.0153 -0.0246 84 O23 2pz 0.0432 -0.0580 0.0709 0.1461 0.0913 0.1884 -0.0890 -0.1863 0.0199 0.3161 85 O23 3d2- 0.0010 0.0005 0.0078 -0.0016 -0.0076 -0.0086 -0.0055 -0.0038 -0.0104 0.0012 86 O23 3d1- -0.0011 0.0013 -0.0015 0.0012 -0.0017 -0.0016 0.0037 -0.0003 0.0003 -0.0039 87 O23 3d0 0.0003 0.0005 -0.0040 0.0019 0.0019 0.0020 0.0006 0.0018 0.0045 0.0001 88 O23 3d1+ -0.0006 0.0006 -0.0004 0.0006 0.0001 -0.0006 -0.0001 0.0001 -0.0004 -0.0011 89 O23 3d2+ -0.0005 -0.0004 -0.0042 0.0006 0.0063 0.0046 0.0038 0.0021 0.0055 -0.0007 90 N12 1s 0.0018 0.0158 -0.0019 -0.0569 0.0252 -0.0380 -0.0302 -0.0138 -0.0387 -0.0080 91 N12 2px -0.0036 -0.0334 -0.0002 0.1375 -0.0612 0.0874 0.0706 0.0319 0.0948 0.0169 92 N12 2px -0.0013 -0.0333 -0.0051 0.1508 -0.1451 0.0881 0.1152 0.0123 0.1522 -0.0612 93 N12 2py -0.0062 -0.0581 -0.0002 0.2395 -0.1120 0.1525 0.1258 0.0550 0.1672 0.0247 94 N12 2py -0.0011 -0.0580 0.0121 0.2193 -0.1166 0.1548 0.1151 0.0297 0.1765 0.0229 95 N12 2pz -0.0048 -0.0489 0.0116 0.1829 -0.0942 0.1315 0.1049 0.0419 0.1380 0.0179 96 N12 2pz -0.0078 -0.0590 0.0027 0.2417 -0.0888 0.1480 0.1204 0.0634 0.1448 0.0455 97 N3 1s 0.0009 0.0084 -0.0127 -0.0068 -0.0525 -0.0208 0.0183 -0.0090 0.0377 -0.0652 98 N3 2px 0.0022 0.0200 -0.0277 -0.0245 -0.1408 -0.0518 0.0494 -0.0250 0.1016 -0.1770 99 N3 2px -0.0009 0.0145 -0.0376 0.0078 -0.1524 -0.0436 0.0615 -0.0052 0.1180 -0.1828 100 N3 2pz -0.0040 -0.0396 0.0669 0.0306 0.2791 0.1061 -0.0981 0.0450 -0.2041 0.3502 101 N3 2pz -0.0061 -0.0501 0.0778 0.0473 0.3476 0.1289 -0.1282 0.0632 -0.2503 0.4358 102 N45 1s 0.0132 -0.0009 -0.0025 0.0038 0.0086 -0.0085 0.0219 -0.0586 -0.0185 0.0131 103 N45 2px -0.0284 0.0023 0.0067 -0.0109 -0.0221 0.0192 -0.0521 0.1406 0.0445 -0.0347 104 N45 2px -0.0278 0.0034 0.0103 -0.0225 -0.0139 0.0299 -0.1200 0.1324 0.0535 -0.0072 105 N45 2py -0.0491 0.0040 0.0112 -0.0186 -0.0396 0.0346 -0.0967 0.2436 0.0812 -0.0599 106 N45 2py -0.0429 0.0077 0.0079 -0.0270 -0.0502 0.0177 -0.0747 0.1941 0.0785 -0.0749 107 N45 2pz 0.0397 -0.0032 -0.0099 0.0154 0.0326 -0.0295 0.0799 -0.1952 -0.0669 0.0478 108 N45 2pz 0.0443 -0.0028 -0.0078 0.0112 0.0291 -0.0241 0.0927 -0.2416 -0.0693 0.0451 109 N6 1s 0.0064 -0.0005 -0.0014 0.0027 -0.0052 0.0063 -0.0299 -0.0258 0.0194 0.0127 110 N6 2px 0.0278 -0.0023 -0.0077 0.0151 -0.0274 0.0324 -0.1464 -0.1233 0.0969 0.0616 111 N6 2px 0.0252 -0.0042 -0.0082 0.0246 -0.0383 0.0440 -0.1609 -0.1025 0.1155 0.0597 112 N6 2pz 0.0193 -0.0015 -0.0059 0.0108 -0.0203 0.0228 -0.1049 -0.0846 0.0694 0.0427 113 N6 2pz 0.0213 -0.0018 -0.0020 0.0048 -0.0088 0.0297 -0.1223 -0.1002 0.0651 0.0602 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9848 1.9733 1.9726 1.9706 1.9689 1.9663 1.0167 1.0104 1 FE1 1s -0.0562 0.0076 -0.0006 0.0044 -0.0538 -0.0022 -0.0207 -0.0003 0.0016 0.0009 2 FE1 1s -0.1042 0.0078 -0.0006 0.0085 -0.1098 -0.0044 -0.0403 -0.0008 0.0036 0.0021 3 FE1 1s -0.0972 0.0371 -0.0029 0.0081 -0.0810 -0.0046 -0.0492 -0.0001 0.0035 0.0015 4 FE1 1s -0.1000 -0.0233 0.0143 -0.0258 0.0957 0.0161 0.1568 0.0000 -0.0135 0.0034 5 FE1 1s 0.2592 0.0473 -0.1376 0.0437 -0.1992 -0.0249 -0.3528 0.0189 0.0174 -0.0480 6 FE1 1s -0.0420 -0.0446 -0.0055 0.0059 0.0012 0.0024 0.0189 0.0049 -0.0024 -0.0066 7 FE1 2px -0.0463 0.0002 -0.0004 0.0078 0.0003 0.0141 -0.0014 0.0063 -0.0006 -0.0006 8 FE1 2px -0.3080 0.0017 -0.0027 0.0536 0.0021 0.0972 -0.0096 0.0438 -0.0045 -0.0045 9 FE1 2px -0.1733 0.0015 0.0018 0.0191 0.0003 0.0471 -0.0052 0.0167 0.0020 0.0042 10 FE1 2px 0.0048 -0.0009 -0.0292 0.0006 0.0046 -0.0566 0.0134 -0.0717 0.0276 -0.0067 11 FE1 2px 0.0939 -0.0032 0.0559 0.0233 0.0002 -0.0051 0.0021 0.0117 -0.0191 -0.0189 12 FE1 2pz -0.0413 0.0141 -0.0004 -0.0010 0.0167 0.0004 0.0024 0.0001 0.0004 0.0003 13 FE1 2pz -0.2761 0.0949 -0.0027 -0.0071 0.1148 0.0029 0.0166 0.0005 0.0026 0.0019 14 FE1 2pz -0.1821 0.0553 -0.0020 -0.0042 0.0624 0.0022 0.0198 0.0005 0.0002 -0.0001 15 FE1 2pz 0.2516 0.0476 -0.0020 0.0177 -0.0505 -0.0152 -0.1572 -0.0027 0.0023 -0.0001 16 FE1 2pz 0.1177 0.0007 0.0285 -0.0107 0.0215 -0.0021 0.0135 -0.0098 0.0008 0.0176 17 FE1 3d0 -0.0524 0.0239 -0.0039 -0.0057 -0.0508 -0.0108 0.0482 -0.0076 0.0224 0.0074 18 FE1 3d0 -0.0276 -0.0005 -0.0025 -0.0024 -0.0189 -0.0028 0.0261 -0.0022 0.0045 -0.0016 19 FE1 3d0 -0.1647 -0.1166 0.0259 -0.0183 0.0207 0.0077 0.1350 -0.0075 0.0028 0.0170 20 FE1 3d1+ 0.0161 -0.0019 0.0024 0.0337 0.0055 0.0506 -0.0100 0.0137 0.5804 0.2253 21 FE1 3d1+ 0.0212 -0.0018 0.0033 0.0238 0.0026 0.0252 -0.0049 0.0171 0.1862 0.0696 22 FE1 3d1+ 0.0788 0.0112 0.0788 0.0049 -0.0025 0.0317 -0.0173 0.0527 -0.0605 -0.0375 23 FE1 3d2+ -0.0089 -0.0002 -0.0009 0.0188 0.0007 -0.0497 0.0053 -0.0236 0.2145 -0.5872 24 FE1 3d2+ -0.0133 -0.0003 -0.0055 0.0172 0.0004 -0.0294 0.0042 -0.0175 0.0710 -0.1772 25 FE1 3d2+ -0.0279 0.0094 0.0896 -0.0352 -0.0012 -0.0142 -0.0083 -0.0041 -0.0001 0.0421 26 FE1 4f0 -0.0006 0.0007 0.0000 0.0000 0.0008 0.0002 0.0015 0.0001 -0.0002 -0.0002 27 FE1 4f1+ 0.0018 0.0000 0.0000 -0.0010 -0.0001 -0.0013 0.0001 0.0009 -0.0002 0.0003 28 FE1 4f2+ 0.0000 -0.0001 0.0000 -0.0012 -0.0001 0.0022 -0.0003 0.0003 -0.0001 -0.0004 29 FE1 4f3+ -0.0004 0.0004 0.0000 -0.0001 0.0010 0.0001 0.0014 0.0001 0.0000 -0.0001 30 FE2 1s 0.0386 0.0692 -0.0008 0.0019 -0.0283 0.0049 0.0614 0.0026 -0.0003 0.0000 31 FE2 1s 0.0791 0.1339 -0.0024 0.0040 -0.0605 0.0104 0.1295 0.0055 -0.0004 0.0001 32 FE2 1s 0.0477 0.1270 0.0022 0.0025 -0.0371 0.0078 0.1022 0.0044 -0.0022 -0.0001 33 FE2 1s 0.0188 -0.0303 -0.0242 0.0045 0.0491 -0.0276 -0.3757 -0.0132 0.0118 -0.0033 34 FE2 1s -0.2184 -0.0475 0.1412 -0.0372 0.1552 0.0261 0.4105 -0.0179 -0.0138 0.0498 35 FE2 1s 0.0509 0.0074 0.0073 -0.0076 0.0021 -0.0014 -0.0215 -0.0044 0.0001 0.0052 36 FE2 2px -0.0082 0.0008 0.0584 0.0077 0.0005 0.0007 0.0006 -0.0163 0.0006 -0.0005 37 FE2 2px -0.0545 0.0051 0.3934 0.0533 0.0034 0.0051 0.0044 -0.1136 0.0047 -0.0040 38 FE2 2px -0.0276 0.0028 0.2109 0.0166 0.0012 0.0041 0.0023 -0.0386 -0.0047 0.0062 39 FE2 2px 0.0216 0.0017 -0.0773 -0.0399 -0.0053 0.0284 -0.0163 0.1346 -0.0219 -0.0123 40 FE2 2px -0.0220 -0.0077 -0.2309 0.0235 0.0020 -0.0221 0.0043 -0.0121 0.0277 -0.0304 41 FE2 2pz -0.0152 -0.0607 0.0009 0.0006 -0.0116 0.0013 0.0149 0.0006 0.0001 0.0001 42 FE2 2pz -0.1017 -0.4082 0.0061 0.0039 -0.0800 0.0088 0.1035 0.0039 0.0006 0.0006 43 FE2 2pz -0.0658 -0.2291 0.0029 0.0010 -0.0303 0.0045 0.0513 0.0019 -0.0010 -0.0013 44 FE2 2pz 0.1582 0.2614 0.0054 0.0138 0.0271 -0.0188 -0.2039 -0.0062 0.0044 0.0064 45 FE2 2pz 0.0362 0.1313 0.0261 -0.0167 0.0253 0.0040 0.0304 -0.0073 -0.0036 0.0097 46 FE2 3d0 -0.0101 -0.0004 -0.0004 -0.0020 0.0405 0.0036 0.0474 0.0017 0.1727 0.1723 47 FE2 3d0 0.0068 -0.0033 0.0022 -0.0026 0.0241 0.0018 0.0145 0.0002 0.0414 0.0421 48 FE2 3d0 0.1541 0.0788 -0.0418 0.0412 -0.0122 -0.0120 -0.0401 0.0068 0.0058 -0.0182 49 FE2 3d1+ 0.0057 0.0010 0.0690 -0.0582 -0.0037 -0.0133 -0.0026 0.0976 0.5901 -0.2483 50 FE2 3d1+ 0.0067 0.0006 0.0814 -0.0406 -0.0027 -0.0014 -0.0019 0.0580 0.1286 -0.0471 51 FE2 3d1+ 0.0411 0.0161 0.2027 -0.0448 -0.0061 0.0261 -0.0218 0.0575 -0.0653 0.0281 52 FE2 3d2+ 0.0043 0.0006 0.0433 0.0386 0.0030 -0.0060 -0.0005 0.0945 -0.2019 -0.5713 53 FE2 3d2+ 0.0063 0.0024 0.0526 0.0277 0.0018 -0.0021 -0.0015 0.0579 -0.0534 -0.1231 54 FE2 3d2+ -0.0386 -0.0200 0.0242 -0.0056 0.0022 -0.0006 0.0123 0.0488 0.0060 0.0488 55 FE2 4f0 0.0000 -0.0007 0.0008 -0.0001 0.0004 0.0002 0.0021 0.0002 -0.0003 -0.0001 56 FE2 4f1+ -0.0001 -0.0003 -0.0008 -0.0007 0.0000 -0.0016 0.0002 0.0002 -0.0006 0.0003 57 FE2 4f2+ -0.0001 -0.0005 -0.0010 0.0014 0.0001 -0.0010 0.0001 0.0021 0.0002 0.0010 58 FE2 4f3+ -0.0001 0.0005 0.0001 0.0000 -0.0002 -0.0002 -0.0019 -0.0001 0.0000 0.0000 59 H1 1s 0.0003 0.0202 0.0031 0.0593 -0.1227 0.1650 0.0282 -0.0805 0.0011 -0.0198 60 H1 1s 0.0355 -0.0286 -0.0630 0.0322 -0.0504 0.0650 0.0237 -0.0359 -0.0020 -0.0416 61 H23 1s -0.0527 0.0416 -0.0032 -0.0369 -0.2496 -0.1585 0.0878 0.0849 0.0051 0.0260 62 H23 1s -0.0075 -0.0516 0.0625 -0.0234 -0.1049 -0.0615 0.0453 0.0382 0.0038 0.0434 63 O1 1s 0.0113 -0.0876 0.0132 -0.0121 -0.0003 0.0494 0.0009 -0.0318 0.0010 -0.0491 64 O1 1s 0.0081 0.0999 -0.0651 0.0479 0.0132 -0.1049 0.0033 0.0508 0.0064 0.0753 65 O1 2px 0.0079 0.0024 0.0083 0.1240 -0.2560 0.3511 0.0618 -0.1760 0.0094 -0.0543 66 O1 2px -0.0143 0.0153 0.0378 0.0985 -0.2035 0.2951 0.0511 -0.1492 0.0044 -0.0581 67 O1 2px -0.0434 0.0303 0.0851 0.0087 -0.0169 0.0570 -0.0089 -0.0275 -0.0051 0.0024 68 O1 2pz 0.0111 0.0139 0.0189 -0.0192 0.1061 -0.1932 0.3334 -0.3918 0.0296 -0.0226 69 O1 2pz 0.0174 0.0149 0.0400 -0.0239 0.0884 -0.1559 0.2637 -0.3172 0.0273 -0.0111 70 O1 2pz -0.2567 -0.1265 -0.1080 -0.0136 0.0697 -0.0352 0.1998 -0.0628 0.0406 0.0173 71 O1 3d0 0.0000 -0.0014 -0.0011 -0.0019 0.0050 -0.0077 -0.0035 0.0068 0.0003 0.0005 72 O1 3d1+ -0.0031 -0.0014 -0.0030 -0.0004 0.0009 -0.0022 -0.0012 0.0006 0.0024 0.0010 73 O1 3d2+ -0.0002 0.0034 -0.0008 0.0049 -0.0073 0.0101 0.0015 -0.0047 -0.0003 -0.0021 74 O23 1s 0.2075 -0.1816 -0.0113 0.0089 0.0034 -0.0486 0.0108 0.0310 0.0021 0.0520 75 O23 1s -0.2632 0.2047 0.0616 -0.0418 0.0161 0.1029 -0.0184 -0.0484 -0.0123 -0.0832 76 O23 2px 0.0138 -0.0013 -0.0140 -0.6292 0.2155 0.3688 -0.1136 -0.1909 -0.0085 -0.0989 77 O23 2px 0.0053 -0.0125 0.0166 -0.5228 0.1702 0.3145 -0.0921 -0.1625 -0.0064 -0.0923 78 O23 2px -0.0680 -0.0229 0.2009 -0.1472 0.0043 0.0779 -0.0202 -0.0189 -0.0042 0.0606 79 O23 2py 0.0120 -0.0043 0.0177 0.4529 0.4773 0.1764 -0.1520 -0.1036 0.0022 -0.0194 80 O23 2py 0.0232 -0.0222 0.0361 0.3717 0.3787 0.1474 -0.1318 -0.0844 -0.0080 -0.0298 81 O23 2py 0.0476 -0.0304 -0.0103 0.0809 0.0315 0.0259 -0.0024 -0.0178 -0.0115 -0.0374 82 O23 2pz 0.0124 0.0263 -0.0195 -0.0101 0.2085 0.2726 0.5717 0.4216 -0.0462 0.0024 83 O23 2pz 0.0005 0.0292 -0.0429 -0.0059 0.1768 0.2211 0.4571 0.3403 -0.0391 -0.0048 84 O23 2pz -0.3637 -0.2163 0.2329 -0.0366 0.1378 0.0798 0.3565 0.0541 -0.0545 0.0203 85 O23 3d2- -0.0073 0.0061 0.0005 -0.0016 -0.0125 -0.0099 0.0043 0.0051 0.0001 0.0031 86 O23 3d1- 0.0035 0.0021 -0.0031 -0.0023 -0.0019 -0.0012 0.0026 0.0003 0.0031 0.0004 87 O23 3d0 0.0025 -0.0028 0.0011 0.0014 0.0099 0.0065 -0.0083 -0.0073 -0.0008 -0.0008 88 O23 3d1+ 0.0021 0.0017 -0.0005 0.0036 -0.0005 -0.0018 0.0022 0.0015 -0.0002 0.0015 89 O23 3d2+ 0.0040 -0.0036 -0.0006 0.0025 0.0078 0.0025 -0.0023 -0.0012 -0.0015 0.0002 90 N12 1s 0.0982 -0.0267 0.0043 0.0065 -0.0077 0.0019 -0.0124 0.0042 -0.0038 -0.0044 91 N12 2px -0.2380 0.0616 -0.0079 -0.0145 0.0203 -0.0074 0.0308 -0.0136 0.0174 0.0126 92 N12 2px -0.2876 0.0424 -0.0307 -0.0172 0.0252 0.0054 0.0471 -0.0146 0.0332 0.0395 93 N12 2py -0.4163 0.1071 -0.0143 -0.0282 0.0349 -0.0054 0.0528 -0.0152 0.0158 0.0297 94 N12 2py -0.4102 0.0775 0.0132 -0.0336 0.0407 -0.0119 0.0687 -0.0201 0.0306 0.0519 95 N12 2pz -0.3383 0.0866 -0.0114 -0.0194 0.0243 -0.0061 0.0412 -0.0126 0.0182 0.0211 96 N12 2pz -0.4061 0.1189 -0.0285 -0.0244 0.0499 -0.0064 0.0643 -0.0217 0.0335 0.0382 97 N3 1s 0.0083 -0.0134 -0.0029 -0.0069 -0.0043 -0.0034 -0.0054 -0.0056 0.0046 0.0061 98 N3 2px 0.0233 -0.0354 -0.0065 -0.0190 -0.0126 -0.0087 -0.0138 -0.0147 0.0081 0.0163 99 N3 2px -0.0108 -0.0102 -0.0082 -0.0201 -0.0150 -0.0091 -0.0249 -0.0160 0.0265 0.0386 100 N3 2pz -0.0360 0.0674 0.0131 0.0360 0.0231 0.0176 0.0291 0.0286 -0.0295 -0.0426 101 N3 2pz -0.0446 0.0919 0.0298 0.0468 0.0363 0.0242 0.0375 0.0453 -0.0543 -0.0731 102 N45 1s -0.0283 -0.0832 -0.0677 0.0075 0.0041 -0.0015 0.0153 -0.0080 0.0064 -0.0085 103 N45 2px 0.0721 0.2067 0.1673 -0.0148 -0.0086 0.0049 -0.0405 0.0247 -0.0217 0.0229 104 N45 2px 0.0942 0.1849 0.2987 -0.0285 -0.0107 0.0080 -0.0474 0.0070 -0.0433 0.0400 105 N45 2py 0.1248 0.3573 0.3038 -0.0316 -0.0153 0.0043 -0.0694 0.0293 -0.0305 0.0455 106 N45 2py 0.1175 0.2798 0.2478 -0.0135 -0.0122 0.0046 -0.0632 0.0460 -0.0298 0.0516 107 N45 2pz -0.1004 -0.2868 -0.2501 0.0215 0.0110 -0.0035 0.0489 -0.0260 0.0268 -0.0374 108 N45 2pz -0.1157 -0.3496 -0.2861 0.0580 0.0230 -0.0130 0.1388 -0.0290 0.0446 -0.0529 109 N6 1s -0.0099 -0.0396 0.0707 -0.0079 0.0012 0.0033 0.0065 0.0089 -0.0075 0.0080 110 N6 2px -0.0524 -0.1958 0.3574 -0.0379 0.0049 0.0158 0.0350 0.0415 -0.0409 0.0481 111 N6 2px -0.0594 -0.1629 0.4097 -0.0428 0.0049 0.0206 0.0386 0.0450 -0.0577 0.0724 112 N6 2pz -0.0359 -0.1351 0.2561 -0.0234 0.0030 0.0092 0.0205 0.0279 -0.0311 0.0335 113 N6 2pz -0.0311 -0.1574 0.2828 -0.0300 0.0051 0.0193 0.0511 0.0382 -0.0446 0.0446 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0029 0.9949 0.9885 0.0258 0.0216 0.0213 0.0192 0.0182 0.0175 0.0129 1 FE1 1s 0.0024 -0.0001 -0.0006 -0.0132 -0.1119 -0.0294 0.0020 0.0024 0.0383 0.0639 2 FE1 1s 0.0043 0.0004 -0.0021 -0.0351 -0.2965 -0.0786 0.0042 0.0050 0.0897 0.1982 3 FE1 1s 0.0106 -0.0027 0.0018 -0.0178 -0.0973 -0.0237 0.0063 0.0070 0.0804 -0.0358 4 FE1 1s -0.0369 0.0085 -0.0122 0.1173 0.6712 0.2049 -0.0296 -0.0242 -0.4129 -0.3105 5 FE1 1s -0.0231 0.0043 0.0398 -0.9287 -0.9964 -0.3154 0.0103 -0.0565 0.5250 -0.2362 6 FE1 1s -0.0059 -0.0035 0.0040 -0.0043 -0.0294 -0.0136 -0.0025 -0.0095 0.0064 -0.0122 7 FE1 2px -0.0003 -0.0012 0.0013 0.0003 0.0018 -0.0079 -0.0074 -0.0173 0.0024 -0.0010 8 FE1 2px -0.0020 -0.0089 0.0093 0.0027 0.0148 -0.0636 -0.0612 -0.1421 0.0203 -0.0090 9 FE1 2px -0.0010 0.0017 -0.0016 -0.0022 -0.0040 0.0217 0.0012 0.0322 -0.0074 0.0049 10 FE1 2px 0.0059 0.0384 -0.0014 0.0083 0.0029 0.0068 0.1831 0.3754 -0.0482 0.0214 11 FE1 2px 0.0028 -0.0320 0.0144 0.0114 0.0145 -0.0578 -0.0128 -0.0119 0.0085 -0.0052 12 FE1 2pz 0.0002 0.0002 -0.0002 -0.0055 0.0124 0.0027 0.0001 -0.0004 -0.0052 -0.0081 13 FE1 2pz 0.0015 0.0013 -0.0018 -0.0439 0.1023 0.0228 0.0006 -0.0035 -0.0426 -0.0697 14 FE1 2pz -0.0015 0.0008 -0.0005 0.0176 0.0049 0.0024 -0.0012 0.0003 0.0010 0.0355 15 FE1 2pz 0.0420 -0.0133 0.0185 -0.0935 -0.2193 -0.0861 0.0165 0.0154 0.2023 0.0362 16 FE1 2pz 0.0181 0.0036 -0.0082 0.1476 0.1658 0.0499 0.0020 0.0167 -0.0980 0.0944 17 FE1 3d0 -0.0727 0.0362 -0.0514 0.1599 -0.0644 0.0089 0.0351 0.0463 0.4320 -0.3879 18 FE1 3d0 -0.0357 0.0124 -0.0182 -0.1223 0.0683 -0.0057 -0.0478 -0.0600 -0.5827 0.6182 19 FE1 3d0 -0.0134 0.0154 -0.0230 0.1689 0.1350 0.0590 -0.0085 0.0110 -0.2507 0.1500 20 FE1 3d1+ -0.0035 0.2279 -0.5800 -0.0063 -0.0068 0.0620 -0.0509 0.0187 -0.0257 0.0268 21 FE1 3d1+ -0.0018 0.0659 -0.1838 0.0089 0.0000 -0.0270 0.0717 -0.0058 0.0335 -0.0455 22 FE1 3d1+ -0.0031 -0.0875 0.0245 -0.0235 -0.0071 0.0108 -0.1061 -0.1856 0.0238 -0.0111 23 FE1 3d2+ 0.0051 -0.5871 -0.2160 -0.0021 -0.0187 0.0826 -0.0153 -0.0248 0.0057 -0.0060 24 FE1 3d2+ 0.0017 -0.1712 -0.0664 0.0022 0.0143 -0.0610 -0.0104 0.0041 -0.0068 0.0129 25 FE1 3d2+ -0.0007 0.0027 -0.0387 -0.0173 -0.0062 0.0277 0.0367 0.0566 0.0065 -0.0294 26 FE1 4f0 -0.0005 0.0000 0.0000 0.0075 -0.0076 -0.0014 -0.0004 -0.0001 0.0023 0.0055 27 FE1 4f1+ 0.0000 -0.0001 0.0001 -0.0005 -0.0005 0.0027 -0.0024 -0.0059 0.0007 -0.0002 28 FE1 4f2+ 0.0000 -0.0003 0.0001 -0.0001 -0.0010 0.0049 0.0000 0.0017 -0.0003 -0.0001 29 FE1 4f3+ -0.0002 0.0000 -0.0001 0.0018 0.0000 0.0001 -0.0001 -0.0001 -0.0009 -0.0020 30 FE2 1s -0.0012 -0.0001 -0.0003 0.1388 -0.0107 0.0053 -0.0020 -0.0001 -0.0009 0.0690 31 FE2 1s -0.0017 -0.0002 -0.0004 0.3718 -0.0275 0.0156 -0.0051 0.0006 0.0021 0.1925 32 FE2 1s -0.0068 0.0004 -0.0026 0.1274 -0.0087 0.0020 -0.0036 -0.0040 -0.0267 0.0588 33 FE2 1s 0.0460 -0.0086 0.0211 -1.3058 -0.0223 -0.0861 0.0283 0.0158 0.2120 -0.7848 34 FE2 1s 0.0242 0.0000 -0.0434 1.2213 0.9207 0.2974 -0.0093 0.0567 -0.5189 0.5201 35 FE2 1s 0.0044 0.0011 -0.0033 -0.0019 0.0224 0.0174 0.0014 0.0100 0.0042 -0.0060 36 FE2 2px 0.0000 0.0011 0.0014 0.0007 0.0042 -0.0170 0.0053 0.0203 -0.0019 -0.0003 37 FE2 2px -0.0002 0.0083 0.0103 0.0053 0.0337 -0.1366 0.0428 0.1658 -0.0159 -0.0022 38 FE2 2px 0.0000 -0.0038 -0.0041 0.0000 -0.0086 0.0377 -0.0160 -0.0434 0.0041 0.0015 39 FE2 2px -0.0036 -0.0412 -0.0085 -0.0257 -0.0919 0.3406 -0.1075 -0.5181 0.0507 0.0050 40 FE2 2px 0.0054 0.0412 0.0249 0.0031 0.0096 -0.0384 0.0200 0.0022 -0.0044 0.0044 41 FE2 2pz 0.0006 -0.0001 0.0002 0.0105 -0.0115 -0.0018 0.0007 0.0014 0.0141 -0.0121 42 FE2 2pz 0.0042 -0.0010 0.0013 0.0850 -0.0921 -0.0144 0.0059 0.0116 0.1134 -0.0993 43 FE2 2pz -0.0057 0.0008 -0.0010 0.0134 0.0247 0.0057 -0.0043 -0.0061 -0.0586 0.0788 44 FE2 2pz 0.0462 -0.0118 0.0133 -0.3873 0.1649 -0.0156 0.0087 -0.0081 -0.0562 -0.0221 45 FE2 2pz 0.0074 -0.0015 -0.0084 0.1690 0.1818 0.0792 -0.0015 0.0248 -0.0617 0.0407 46 FE2 3d0 0.8402 -0.1625 0.1662 -0.0258 -0.1026 -0.0206 0.0080 0.0110 0.1253 -0.0388 47 FE2 3d0 0.2007 -0.0391 0.0383 0.0065 0.0725 0.0176 -0.0045 -0.0062 -0.0837 -0.0063 48 FE2 3d0 0.0026 0.0065 0.0245 -0.0948 0.0559 -0.0819 0.0025 -0.0302 -0.0568 0.0171 49 FE2 3d1+ -0.1398 0.2425 0.5865 0.0049 0.0183 -0.0741 0.0165 -0.0032 0.0015 -0.0016 50 FE2 3d1+ -0.0328 0.0418 0.1232 -0.0033 -0.0153 0.0624 -0.0214 0.0047 -0.0016 0.0023 51 FE2 3d1+ 0.0007 -0.0814 -0.0393 -0.0356 -0.0564 0.1800 -0.0507 -0.1648 0.0239 -0.0113 52 FE2 3d2+ 0.3079 0.5732 -0.1967 -0.0055 -0.0179 0.0656 0.0156 0.1059 -0.0122 0.0017 53 FE2 3d2+ 0.0688 0.1171 -0.0477 0.0040 0.0170 -0.0673 -0.0133 -0.0986 0.0123 -0.0029 54 FE2 3d2+ -0.0113 -0.0095 -0.0268 0.0232 0.0103 0.0034 -0.0159 -0.1718 0.0080 0.0102 55 FE2 4f0 -0.0010 0.0001 -0.0004 0.0005 0.0048 0.0012 -0.0006 -0.0007 -0.0069 0.0062 56 FE2 4f1+ 0.0001 0.0000 -0.0004 0.0002 -0.0002 0.0011 0.0015 0.0040 -0.0007 0.0007 57 FE2 4f2+ -0.0004 -0.0008 0.0001 0.0003 0.0011 -0.0044 0.0002 -0.0030 0.0004 -0.0001 58 FE2 4f3+ 0.0002 0.0000 0.0000 -0.0014 -0.0025 -0.0007 0.0001 0.0001 0.0009 -0.0018 59 H1 1s 0.0076 -0.0013 0.0259 0.0045 -0.0559 -0.0459 -0.3272 0.0955 -0.2013 -0.1319 60 H1 1s 0.0045 -0.0018 0.0364 0.1043 -0.1204 -0.1057 -0.3969 0.1189 -0.1464 -0.0743 61 H23 1s 0.0167 -0.0031 -0.0225 0.0167 -0.1377 -0.0112 0.2816 -0.1495 -0.4455 -0.2637 62 H23 1s -0.0002 0.0016 -0.0362 0.1880 -0.3190 0.0068 0.3564 -0.1590 -0.3381 -0.1449 63 O1 1s 0.0063 -0.0033 0.0382 -0.1321 0.0911 0.1259 -0.2143 0.0497 -0.1907 -0.3347 64 O1 1s -0.0134 0.0153 -0.0498 0.0580 0.0118 -0.0681 0.1620 -0.0057 0.0969 -0.0698 65 O1 2px 0.0171 0.0018 0.0575 -0.2301 0.3254 0.2982 0.6257 -0.1913 0.1706 0.1630 66 O1 2px 0.0187 -0.0040 0.0610 -0.0240 -0.0173 -0.0566 -0.1272 0.0215 -0.0721 -0.0553 67 O1 2px -0.0007 -0.0043 0.0028 -0.0805 0.0307 -0.0155 -0.0152 0.0126 -0.0627 -0.0176 68 O1 2pz -0.0227 0.1122 0.0039 -0.3600 -0.2848 0.0435 -0.2382 -0.6247 0.1191 0.0573 69 O1 2pz -0.0182 0.1009 -0.0021 0.0857 0.1254 0.0040 0.1409 0.3394 -0.0702 -0.0437 70 O1 2pz -0.0097 0.0675 -0.0166 0.3549 0.2850 0.0814 0.0973 0.1418 -0.1922 0.0979 71 O1 3d0 -0.0002 -0.0008 -0.0023 0.0048 -0.0122 -0.0050 0.0242 -0.0193 0.0433 -0.0215 72 O1 3d1+ -0.0003 0.0035 -0.0007 -0.0098 0.0010 0.0012 0.0054 0.0062 -0.0081 0.0102 73 O1 3d2+ 0.0005 -0.0005 0.0026 -0.0152 0.0152 -0.0010 -0.0440 0.0079 -0.0551 -0.0159 74 O23 1s 0.0065 0.0023 -0.0362 -0.2479 0.2533 -0.0574 0.1886 -0.0919 -0.4060 -0.7011 75 O23 1s -0.0126 -0.0131 0.0467 0.0934 -0.0211 0.0722 -0.1345 0.0339 0.2055 -0.1271 76 O23 2px 0.0211 0.0086 -0.0738 0.2780 -0.1793 -0.9143 0.4277 -0.4114 -0.1869 -0.1472 77 O23 2px 0.0143 0.0005 -0.0673 0.0013 -0.0980 0.5413 -0.1701 0.2239 0.0560 0.0539 78 O23 2px -0.0113 -0.0117 -0.0658 0.0297 -0.1150 0.2870 -0.0698 0.0895 0.0567 0.0134 79 O23 2py -0.0499 0.0067 0.0997 0.3623 -0.8422 0.5719 0.4069 -0.0369 -0.4102 -0.2449 80 O23 2py -0.0495 0.0003 0.0994 0.0453 0.1309 -0.3392 -0.0313 -0.0881 0.1553 0.1017 81 O23 2py -0.0046 -0.0075 0.0389 0.1256 -0.0203 -0.1604 0.0273 -0.0229 0.1040 0.0489 82 O23 2pz -0.0887 -0.0914 -0.0300 -0.7093 -0.4844 -0.2933 0.2532 0.6209 0.0222 0.1429 83 O23 2pz -0.0729 -0.0847 -0.0215 0.1755 0.2364 0.1183 -0.1504 -0.3355 -0.0311 -0.0842 84 O23 2pz -0.0159 -0.0612 -0.0405 0.6651 0.5622 0.2168 -0.1147 -0.0978 -0.3059 0.1322 85 O23 3d2- 0.0007 0.0004 -0.0009 -0.0265 0.0224 0.0140 0.0358 -0.0226 -0.1009 -0.0289 86 O23 3d1- 0.0008 0.0021 -0.0009 0.0165 -0.0067 0.0124 0.0023 0.0011 0.0129 -0.0196 87 O23 3d0 -0.0006 0.0009 0.0024 0.0075 -0.0263 -0.0023 -0.0159 0.0306 0.0828 -0.0403 88 O23 3d1+ 0.0005 0.0026 0.0009 0.0121 0.0028 -0.0136 0.0094 0.0140 0.0055 -0.0095 89 O23 3d2+ -0.0009 0.0004 0.0030 0.0141 -0.0173 0.0166 -0.0065 0.0070 0.0562 0.0209 90 N12 1s 0.0022 -0.0075 0.0052 -0.0116 -0.0310 -0.0187 -0.0008 -0.0127 0.0154 0.0265 91 N12 2px -0.0050 0.0202 -0.0206 0.0266 0.0722 0.0355 0.0145 0.0432 -0.0280 -0.0669 92 N12 2px -0.0045 0.0604 -0.0275 0.0462 0.0721 0.0307 0.0060 0.0211 -0.0522 0.0055 93 N12 2py -0.0089 0.0403 -0.0227 0.0455 0.1230 0.0732 0.0058 0.0440 -0.0479 -0.1129 94 N12 2py -0.0085 0.0513 -0.0507 0.0584 0.1144 0.0574 0.0421 0.0540 -0.0826 -0.0047 95 N12 2pz -0.0087 0.0299 -0.0238 0.0243 0.0972 0.0461 0.0033 0.0295 -0.0844 -0.0395 96 N12 2pz -0.0118 0.0565 -0.0328 0.0581 0.1278 0.0638 0.0408 0.0664 -0.0197 -0.0700 97 N3 1s 0.0019 0.0079 -0.0050 -0.0064 -0.0191 0.0064 0.0023 0.0152 0.0026 0.0193 98 N3 2px 0.0040 0.0207 -0.0096 -0.0167 -0.0430 0.0156 0.0028 0.0345 -0.0123 0.0623 99 N3 2px 0.0032 0.0442 -0.0288 -0.0328 -0.0535 0.0033 0.0315 0.0393 0.0292 -0.0056 100 N3 2pz -0.0094 -0.0504 0.0317 0.0273 0.0938 -0.0268 -0.0199 -0.0761 -0.0218 -0.0810 101 N3 2pz -0.0112 -0.0905 0.0505 0.0370 0.0980 -0.0262 -0.0570 -0.0988 0.0129 -0.0491 102 N45 1s -0.0026 0.0101 0.0070 0.0510 0.0192 -0.0117 0.0051 0.0118 -0.0200 0.0602 103 N45 2px 0.0058 -0.0280 -0.0221 -0.1155 -0.0359 0.0237 -0.0160 -0.0517 0.0406 -0.1193 104 N45 2px 0.0026 -0.0619 -0.0314 -0.1021 -0.0350 0.0287 0.0011 0.0408 0.0148 -0.0408 105 N45 2py 0.0063 -0.0499 -0.0335 -0.2008 -0.0633 0.0437 -0.0143 -0.0367 0.0646 -0.2072 106 N45 2py 0.0047 -0.0489 -0.0378 -0.1450 -0.0332 -0.0024 -0.0120 -0.1020 0.0341 -0.0618 107 N45 2pz -0.0124 0.0407 0.0283 0.1484 0.0411 -0.0262 0.0119 0.0385 -0.0450 0.1669 108 N45 2pz -0.0035 0.0661 0.0471 0.2688 0.1402 -0.0991 0.0178 0.0394 -0.1141 0.1302 109 N6 1s -0.0021 -0.0096 -0.0083 0.0239 0.0027 0.0208 -0.0082 -0.0157 -0.0074 0.0300 110 N6 2px -0.0102 -0.0544 -0.0448 0.1087 0.0076 0.0885 -0.0324 -0.0692 -0.0272 0.1184 111 N6 2px -0.0140 -0.0770 -0.0656 0.0932 0.0090 0.0672 -0.0157 -0.0633 -0.0125 0.0408 112 N6 2pz -0.0093 -0.0367 -0.0331 0.0695 0.0039 0.0498 -0.0192 -0.0460 -0.0147 0.0833 113 N6 2pz -0.0081 -0.0578 -0.0399 0.1074 0.0272 0.0806 -0.0219 -0.0643 -0.0410 0.0579 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0093 0.0092 0.0082 0.0069 0.0063 0.0058 0.0056 0.0055 0.0047 0.0040 1 FE1 1s -0.0560 0.0264 -0.0945 0.0000 0.0028 0.0001 -0.1481 -0.0201 0.0012 -0.0511 2 FE1 1s -0.1783 0.0835 -0.2955 0.0008 0.0111 0.0002 -0.5105 -0.0701 0.0017 -0.1982 3 FE1 1s 0.0277 -0.0102 0.0235 -0.0030 -0.0093 0.0006 0.1573 0.0256 0.0091 0.1317 4 FE1 1s 0.6058 -0.3244 0.8139 -0.0328 -0.0177 0.0121 1.5540 0.2107 -0.0530 0.3773 5 FE1 1s 0.2639 -0.1210 -1.5183 0.1226 0.4614 0.0401 1.9334 0.0637 -0.0763 -0.5572 6 FE1 1s 0.0791 -0.0373 -0.0761 0.0035 0.0230 0.0089 0.2141 0.0191 -0.0074 -0.0234 7 FE1 2px -0.0171 -0.0318 0.0004 0.0037 0.0345 -0.0339 -0.0022 0.0054 -0.0443 0.0195 8 FE1 2px -0.1510 -0.2814 0.0046 0.0333 0.3226 -0.3179 -0.0205 0.0483 -0.4311 0.1971 9 FE1 2px 0.0904 0.1639 0.0013 -0.0291 -0.2483 0.2721 0.0189 -0.0507 0.4169 -0.2161 10 FE1 2px 0.1860 0.3368 -0.0334 0.0656 -0.6587 0.3865 0.0299 -0.1651 0.5450 -0.1826 11 FE1 2px 0.0314 0.0460 -0.0118 0.1181 0.0608 0.1756 0.0078 -0.1279 0.0959 0.1755 12 FE1 2pz -0.0326 0.0167 -0.0497 -0.0001 0.0050 0.0032 0.0367 0.0024 -0.0002 -0.0133 13 FE1 2pz -0.2870 0.1478 -0.4445 -0.0003 0.0468 0.0304 0.3466 0.0220 -0.0021 -0.1419 14 FE1 2pz 0.1984 -0.1039 0.3299 0.0012 -0.0372 -0.0266 -0.3113 -0.0210 -0.0031 0.1183 15 FE1 2pz 0.1693 -0.0566 0.5250 -0.0104 -0.1440 -0.0485 -1.2077 -0.1137 0.0695 0.3980 16 FE1 2pz -0.2232 0.1163 0.3386 -0.0065 -0.0917 -0.0101 -0.5610 -0.0343 0.0212 0.1350 17 FE1 3d0 -0.1463 0.0939 -0.0011 0.0225 0.0031 0.0163 -0.0508 -0.0128 0.0086 0.1181 18 FE1 3d0 0.2930 -0.1845 0.0255 -0.0349 0.0043 -0.0298 0.1552 0.0343 -0.0300 -0.3474 19 FE1 3d0 -0.0638 0.0152 -0.0738 -0.0724 -0.1164 -0.0130 0.2601 0.0921 0.0522 -0.2143 20 FE1 3d1+ 0.0718 0.0621 -0.0002 0.3999 0.2727 0.2332 -0.0213 0.0171 -0.1495 -0.0038 21 FE1 3d1+ -0.1112 -0.0866 0.0033 -0.7175 -0.5788 -0.5057 0.0302 0.0847 0.2976 -0.0907 22 FE1 3d1+ -0.0038 -0.0797 0.0592 -0.0516 0.3474 -0.0248 0.0119 -0.0423 -0.1127 0.0287 23 FE1 3d2+ -0.0894 -0.1557 -0.0177 0.1942 -0.3407 0.0503 -0.0176 0.3053 -0.0666 0.0453 24 FE1 3d2+ 0.1235 0.2040 0.0256 -0.2656 0.6565 -0.0215 0.0365 -0.6506 0.1146 -0.0375 25 FE1 3d2+ 0.0424 0.0604 0.0251 -0.1151 0.0452 0.0232 0.0269 -0.1044 0.0344 0.1393 26 FE1 4f0 0.0230 -0.0130 0.0340 0.0017 -0.0015 -0.0007 -0.0088 0.0008 -0.0079 -0.0334 27 FE1 4f1+ -0.0022 0.0020 -0.0047 0.0127 0.0044 -0.0219 0.0018 0.0063 0.0291 -0.0430 28 FE1 4f2+ -0.0015 -0.0051 0.0014 -0.0031 -0.0010 -0.0024 0.0013 -0.0119 -0.0065 0.0247 29 FE1 4f3+ 0.0036 -0.0020 0.0002 -0.0005 -0.0002 0.0002 -0.0053 -0.0007 -0.0009 -0.0024 30 FE2 1s -0.0765 0.0392 0.0467 0.0049 0.0060 0.0004 0.1221 0.0092 -0.0006 -0.0271 31 FE2 1s -0.2532 0.1308 0.1423 0.0166 0.0198 0.0010 0.4173 0.0303 -0.0008 -0.0969 32 FE2 1s 0.0679 -0.0379 0.0093 -0.0050 -0.0035 0.0008 -0.1095 -0.0035 -0.0051 0.0339 33 FE2 1s 0.7842 -0.3945 -0.4725 -0.0299 -0.0373 -0.0122 -1.3605 -0.1357 0.0055 0.4357 34 FE2 1s -0.8917 0.4508 1.4293 -0.0850 -0.4254 -0.0460 -1.9673 -0.1060 0.0875 0.1901 35 FE2 1s -0.0042 -0.0041 0.0890 -0.0088 -0.0219 -0.0064 -0.2109 -0.0157 0.0052 0.0365 36 FE2 2px -0.0129 -0.0274 -0.0003 0.0238 -0.0131 0.0077 0.0055 -0.0447 0.0215 0.0083 37 FE2 2px -0.1115 -0.2374 -0.0023 0.2144 -0.1197 0.0707 0.0514 -0.4158 0.2008 0.0801 38 FE2 2px 0.0682 0.1456 0.0007 -0.1598 0.0890 -0.0567 -0.0442 0.3578 -0.1990 -0.0969 39 FE2 2px 0.1532 0.3579 0.0341 -0.4054 0.3926 -0.1728 -0.0731 0.6031 -0.2964 0.2144 40 FE2 2px 0.0505 0.0830 -0.0164 0.0296 0.0024 -0.2134 -0.0126 0.1286 -0.1253 0.0057 41 FE2 2pz 0.0373 -0.0202 -0.0268 -0.0024 0.0027 0.0012 0.0337 0.0050 -0.0013 -0.0124 42 FE2 2pz 0.3218 -0.1743 -0.2345 -0.0218 0.0252 0.0113 0.3099 0.0458 -0.0129 -0.1206 43 FE2 2pz -0.1969 0.1059 0.1639 0.0166 -0.0174 -0.0103 -0.2560 -0.0391 0.0095 0.1137 44 FE2 2pz -0.5524 0.3244 0.4573 0.0377 -0.1020 -0.0160 -1.2855 -0.1453 0.0521 0.3040 45 FE2 2pz -0.0785 0.0283 0.3851 -0.0301 -0.1067 -0.0196 -0.5871 -0.0423 0.0207 0.0810 46 FE2 3d0 -0.0447 0.0313 0.2409 0.0230 0.0015 0.0038 -0.0086 -0.0024 -0.0208 -0.1178 47 FE2 3d0 0.0418 -0.0326 -0.3793 -0.0414 -0.0066 -0.0037 -0.0402 -0.0011 0.0466 0.2936 48 FE2 3d0 0.0086 0.0410 -0.1381 0.0724 -0.0043 -0.0208 -0.4524 -0.0871 0.0112 0.1462 49 FE2 3d1+ -0.0532 -0.0815 0.0202 -0.2300 0.0404 0.3719 -0.0210 0.1086 -0.1310 -0.0690 50 FE2 3d1+ 0.0894 0.1370 -0.0393 0.4454 -0.1057 -0.8091 0.0483 -0.2590 0.1848 0.1816 51 FE2 3d1+ 0.0188 0.0117 0.0346 -0.0722 0.2814 -0.0468 -0.0003 0.1267 0.0220 0.2433 52 FE2 3d2+ -0.0631 -0.1139 0.0143 -0.0530 0.1987 0.0258 -0.0290 0.2031 0.2888 0.0912 53 FE2 3d2+ 0.0990 0.1715 -0.0262 0.1286 -0.3574 -0.1424 0.0627 -0.4234 -0.6163 -0.1690 54 FE2 3d2+ 0.0406 0.1156 -0.0244 -0.1124 -0.1412 0.0657 -0.0244 0.0314 -0.0943 -0.0336 55 FE2 4f0 0.0046 -0.0031 -0.0071 -0.0010 0.0002 -0.0006 0.0185 0.0015 -0.0018 -0.0202 56 FE2 4f1+ 0.0031 0.0065 0.0000 0.0120 0.0044 0.0009 -0.0022 0.0178 -0.0100 -0.0279 57 FE2 4f2+ 0.0042 0.0080 -0.0006 0.0005 -0.0040 -0.0052 -0.0007 0.0101 -0.0013 -0.0170 58 FE2 4f3+ -0.0015 0.0009 0.0060 0.0007 0.0000 0.0001 0.0006 0.0000 0.0003 0.0090 59 H1 1s -0.0077 0.1175 -0.0386 0.0550 -0.0029 -0.0341 -0.0270 0.0977 0.0559 -0.0691 60 H1 1s 0.0005 0.0920 0.0020 0.0270 0.0204 -0.0121 -0.0230 0.0706 0.0051 -0.0987 61 H23 1s -0.1439 -0.0286 -0.0648 -0.0606 -0.0056 0.0396 -0.0289 -0.1046 -0.0418 0.2757 62 H23 1s -0.1232 -0.0205 0.0128 -0.0250 -0.0240 0.0070 -0.0103 -0.0715 -0.0009 -0.0271 63 O1 1s 0.1410 0.6626 0.0721 0.0616 -0.0340 -0.0376 -0.0057 -0.0346 -0.0357 -0.1025 64 O1 1s 0.0167 0.1583 0.0743 -0.0315 -0.0821 -0.0430 -0.0227 0.0217 -0.0476 -0.1926 65 O1 2px 0.0670 0.1957 -0.0281 0.1565 0.0693 -0.0282 0.0135 -0.0119 0.0166 -0.1058 66 O1 2px 0.0050 -0.1702 0.0144 -0.0189 0.0258 0.0168 0.0312 -0.2028 -0.0955 0.2734 67 O1 2px -0.0385 -0.2259 0.0077 -0.0441 -0.0275 0.0176 0.0078 -0.0805 -0.0127 0.0173 68 O1 2pz -0.1084 -0.0305 0.1243 0.0624 -0.1501 0.0029 0.1769 -0.1240 0.2008 0.0799 69 O1 2pz 0.1107 0.0254 -0.1631 -0.1014 0.0528 -0.2572 -0.3687 0.2361 -0.3685 -0.1081 70 O1 2pz -0.0406 0.1158 0.0796 -0.1796 -0.0914 -0.3640 -0.4523 0.3986 -0.4198 -0.1355 71 O1 3d0 0.0532 0.0422 0.0595 -0.1132 -0.0279 0.0347 -0.0002 -0.1187 -0.1070 0.0773 72 O1 3d1+ 0.0102 0.0154 0.0034 -0.0288 -0.0325 -0.2661 -0.3072 0.1167 -0.2744 0.0518 73 O1 3d2+ 0.0082 0.0645 -0.0419 0.0797 0.0241 -0.0415 -0.0109 0.0444 0.0453 -0.1447 74 O23 1s -0.5973 -0.3821 0.2173 -0.0048 0.0311 0.0662 -0.0185 0.0159 0.0003 -0.3061 75 O23 1s -0.1356 -0.0663 0.1620 0.0683 0.0508 0.0631 -0.0499 -0.0283 0.0275 -0.2080 76 O23 2px 0.2322 0.3474 0.0106 0.1518 0.0138 0.0012 -0.0367 0.2512 0.1497 0.0255 77 O23 2px -0.2716 -0.3706 0.0030 -0.2129 0.0718 -0.0251 0.0348 -0.5782 -0.3030 -0.0102 78 O23 2px -0.2677 -0.3119 0.0460 -0.2646 -0.0327 0.0228 0.0537 -0.3275 -0.1491 -0.2744 79 O23 2py 0.0830 -0.0370 0.0305 0.0966 0.0683 -0.0327 -0.0198 -0.1611 -0.0712 -0.1584 80 O23 2py -0.0821 0.1458 -0.0292 0.1033 -0.0083 0.0395 -0.0202 0.0909 0.0795 0.4302 81 O23 2py -0.1295 0.0322 0.0235 0.1028 0.0527 0.0086 0.0052 0.0693 0.0553 -0.0481 82 O23 2pz -0.1116 0.1579 0.2665 -0.0323 0.1492 -0.0028 0.2915 0.1665 -0.1877 0.1260 83 O23 2pz 0.1415 -0.1746 -0.3317 0.0471 -0.0870 0.2474 -0.6648 -0.3270 0.3673 -0.2493 84 O23 2pz -0.1162 -0.0891 0.2329 0.0178 -0.1935 0.3488 -0.7389 -0.4071 0.4547 -0.0350 85 O23 3d2- -0.0372 0.0176 -0.0679 0.0141 -0.0353 0.0385 -0.0227 0.1266 0.1124 0.6756 86 O23 3d1- -0.0071 0.0207 -0.0086 -0.0894 0.1317 -0.3329 0.5080 0.2016 -0.0926 0.1080 87 O23 3d0 0.0290 -0.0787 0.1135 0.1342 0.0305 -0.0269 -0.0344 0.1186 0.0849 -0.1031 88 O23 3d1+ 0.0019 0.0144 -0.0161 0.1063 -0.2208 0.0884 0.3011 0.0768 -0.4027 0.0145 89 O23 3d2+ 0.0773 0.0899 0.0302 0.2089 0.0142 -0.0184 -0.0250 0.3058 0.2389 0.0286 90 N12 1s -0.0864 0.0187 -0.1106 0.0049 0.0280 -0.0283 -0.0135 0.0170 0.0000 -0.0562 91 N12 2px 0.1542 -0.0118 0.2061 -0.0586 -0.0805 0.0232 0.0375 -0.0366 0.0266 0.1050 92 N12 2px -0.0415 -0.1068 0.0315 -0.0338 -0.2299 -0.1047 -0.0390 0.1155 0.1042 -0.1571 93 N12 2py 0.2479 -0.0649 0.3545 -0.0105 -0.1510 0.0848 0.0575 -0.0093 0.0084 0.1819 94 N12 2py 0.0400 0.0046 0.0821 -0.1669 -0.2330 -0.1364 -0.0513 0.1537 0.1079 -0.1472 95 N12 2pz 0.2416 -0.0619 0.3111 -0.0422 -0.1118 0.0494 0.0574 -0.0277 0.0238 0.1293 96 N12 2pz 0.0549 -0.0394 0.0752 -0.0608 -0.2358 -0.1027 -0.1023 0.1149 0.0890 -0.1413 97 N3 1s -0.0196 0.0322 -0.0469 -0.0057 -0.0217 0.0378 0.0009 -0.0258 -0.0126 0.0862 98 N3 2px -0.0153 0.0492 -0.0782 0.0010 -0.0489 0.0836 -0.0035 -0.0450 -0.0359 0.1686 99 N3 2px -0.0289 -0.0107 -0.0498 -0.0760 -0.1474 -0.1028 0.0059 0.1148 0.0925 -0.3197 100 N3 2pz 0.0798 -0.1242 0.1970 0.0600 0.1792 -0.1251 0.0107 0.0668 0.0117 -0.3077 101 N3 2pz 0.0688 -0.0042 0.0556 0.0937 0.3193 0.1747 -0.0399 -0.2331 -0.1953 0.6202 102 N45 1s -0.1103 0.0376 0.0602 0.0413 -0.0184 -0.0069 -0.0027 -0.0400 0.0202 0.0234 103 N45 2px 0.1971 -0.0555 -0.1064 -0.1012 0.0347 0.0643 -0.0073 0.0811 -0.0590 -0.0425 104 N45 2px 0.0040 -0.1393 -0.0460 -0.0065 0.1372 0.0613 0.0036 0.0455 0.0740 0.0751 105 N45 2py 0.3292 -0.1240 -0.1855 -0.1519 0.0890 0.0493 -0.0139 0.1634 -0.0284 -0.0515 106 N45 2py 0.1143 -0.0218 -0.1229 -0.0971 -0.0073 0.1677 -0.0103 0.0447 0.0489 0.0383 107 N45 2pz -0.2912 0.1053 0.1903 0.1297 -0.0583 -0.0618 0.0154 -0.1272 0.0490 0.0366 108 N45 2pz -0.0351 0.0738 -0.0491 0.1046 -0.1314 -0.1153 -0.1541 -0.1068 -0.0641 -0.0479 109 N6 1s -0.0446 0.0444 0.0314 -0.0345 0.0180 0.0047 -0.0093 0.0360 -0.0181 0.0029 110 N6 2px -0.1582 0.1489 0.1136 -0.1591 0.0921 0.0634 -0.0310 0.1697 -0.0462 0.0245 111 N6 2px -0.0905 -0.0041 0.0830 -0.1067 0.0389 0.1911 -0.0229 0.0758 0.0915 -0.0564 112 N6 2pz -0.1222 0.1149 0.1014 -0.1096 0.0567 0.0549 -0.0185 0.1212 -0.0508 -0.0009 113 N6 2pz -0.0447 -0.0017 0.0097 -0.0623 0.0999 0.1102 -0.0814 0.0712 0.0699 0.0486 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s -0.0697 0.0401 -0.0873 -0.0520 -0.0244 -0.0032 -0.0178 -0.0031 -0.0132 -0.1328 2 FE1 1s -0.2742 0.1598 -0.3310 -0.1734 -0.0811 -0.0125 -0.0710 -0.0123 -0.0596 -0.5287 3 FE1 1s 0.1955 -0.1209 0.1837 -0.0044 -0.0041 0.0063 0.0595 0.0087 0.0748 0.3433 4 FE1 1s 0.4534 -0.1853 1.1706 1.1364 0.5036 0.0824 -0.2643 -0.0011 -0.6062 0.3409 5 FE1 1s -1.1402 0.7984 -0.2229 -1.2605 -0.1450 -0.5078 1.7961 -0.0343 -0.1727 -1.2361 6 FE1 1s -0.0688 0.0599 0.0366 0.0411 0.0434 -0.0228 0.0869 0.0078 0.0291 -0.0894 7 FE1 2px -0.0182 -0.0164 0.0005 0.0052 -0.0145 0.0016 0.0015 0.0315 -0.0006 0.0014 8 FE1 2px -0.1801 -0.1633 0.0044 0.0518 -0.1439 0.0241 0.0162 0.3450 -0.0076 0.0173 9 FE1 2px 0.2052 0.1860 -0.0045 -0.0591 0.1764 -0.0156 -0.0195 -0.4224 0.0075 -0.0188 10 FE1 2px -0.2216 -0.5479 0.0961 -0.0656 0.1970 0.1300 -0.0041 0.4422 -0.0081 -0.0156 11 FE1 2px -0.0138 0.1603 -0.0547 -0.0162 -0.0721 0.0014 0.0116 0.0149 -0.0018 -0.0038 12 FE1 2pz -0.0222 0.0198 0.0352 -0.0322 -0.0166 0.0003 -0.0147 -0.0012 -0.0107 0.0345 13 FE1 2pz -0.2356 0.2078 0.3543 -0.3380 -0.1734 0.0020 -0.1497 -0.0128 -0.1083 0.3645 14 FE1 2pz 0.1976 -0.1920 -0.3928 0.4017 0.2098 -0.0063 0.2111 0.0159 0.1559 -0.4559 15 FE1 2pz 0.5601 -0.2632 -0.0836 0.4366 0.1775 0.0502 -0.5115 0.0179 -0.2857 0.3472 16 FE1 2pz 0.2849 -0.2109 0.0207 -0.0602 -0.1362 0.1124 -0.4916 -0.0094 0.0681 0.3278 17 FE1 3d0 0.1645 -0.0805 -0.0681 -0.0229 -0.0137 0.0008 0.0190 -0.0021 0.0360 0.0139 18 FE1 3d0 -0.4922 0.2479 0.2576 0.0756 0.0510 -0.0065 -0.0033 0.0057 -0.0494 -0.0268 19 FE1 3d0 -0.0589 -0.1364 -0.0292 -0.1928 -0.1484 0.0714 0.1485 0.0345 0.4064 -0.0504 20 FE1 3d1+ -0.0181 -0.0861 0.0052 -0.0173 0.0398 0.0161 -0.0029 -0.0965 0.0074 0.0016 21 FE1 3d1+ 0.0756 0.1109 0.0096 0.1025 -0.1377 -0.0865 -0.0015 0.2066 -0.0206 0.0049 22 FE1 3d1+ 0.1692 0.2439 -0.0112 0.0722 0.0048 0.1011 0.0074 -0.3950 -0.0279 0.0320 23 FE1 3d2+ -0.0323 0.0011 -0.0064 -0.0132 0.0322 -0.0201 -0.0087 -0.1778 0.0096 0.0030 24 FE1 3d2+ 0.0519 0.0404 -0.0003 -0.0096 -0.0471 0.0746 0.0243 0.4334 -0.0179 -0.0122 25 FE1 3d2+ -0.0131 0.0601 -0.0068 0.0934 0.0545 0.0186 -0.0076 -0.3311 -0.0281 0.0221 26 FE1 4f0 -0.0682 0.0458 0.0646 0.0890 0.0495 -0.0040 0.1340 0.0250 0.3841 -0.7113 27 FE1 4f1+ 0.0392 0.0287 0.0002 0.0071 -0.0519 -0.0413 -0.0042 0.0549 -0.0237 0.0561 28 FE1 4f2+ -0.0220 -0.0118 -0.0014 -0.0138 0.0159 0.0338 0.0043 0.0632 -0.0024 -0.0076 29 FE1 4f3+ -0.0099 0.0127 0.0374 0.0063 0.0010 0.0010 -0.0143 0.0040 0.0086 -0.1119 30 FE2 1s -0.0343 0.0104 -0.0760 0.0232 0.0038 0.0110 -0.1176 0.0039 0.0408 0.0298 31 FE2 1s -0.1207 0.0338 -0.3021 0.0862 0.0151 0.0409 -0.4569 0.0138 0.1386 0.1291 32 FE2 1s 0.0349 0.0006 0.2173 -0.0357 -0.0098 -0.0178 0.2759 -0.0021 0.0138 -0.1307 33 FE2 1s 0.5052 -0.1349 0.8975 -0.2590 -0.0004 -0.1473 0.7551 -0.1056 -1.5295 -0.0392 34 FE2 1s 0.6909 -0.6292 -0.7311 0.9165 -0.0502 0.5309 -2.0834 0.0675 0.9493 1.2940 35 FE2 1s 0.0832 -0.0653 -0.0362 0.0087 -0.0206 0.0216 -0.0401 -0.0089 -0.0566 0.0764 36 FE2 2px -0.0168 -0.0189 0.0022 -0.0042 0.0105 -0.0149 -0.0010 -0.0115 0.0003 0.0012 37 FE2 2px -0.1628 -0.1844 0.0215 -0.0450 0.1108 -0.1477 -0.0099 -0.1253 0.0030 0.0123 38 FE2 2px 0.1813 0.1977 -0.0229 0.0516 -0.1276 0.1836 0.0126 0.1467 -0.0037 -0.0156 39 FE2 2px -0.1221 0.0584 -0.0229 0.1104 -0.2997 0.4099 0.0700 -0.3542 -0.0142 0.0023 40 FE2 2px -0.0104 -0.0239 -0.0018 -0.1347 0.2477 -0.1962 -0.0448 0.0929 0.0166 0.0065 41 FE2 2pz -0.0174 0.0087 -0.0028 0.0092 0.0073 -0.0040 0.0446 -0.0016 -0.0205 0.0096 42 FE2 2pz -0.1711 0.0872 -0.0151 0.0903 0.0734 -0.0424 0.4724 -0.0176 -0.2181 0.1061 43 FE2 2pz 0.1566 -0.0752 0.0643 -0.1052 -0.0828 0.0464 -0.5349 0.0217 0.2711 -0.1402 44 FE2 2pz 0.4224 -0.2029 -0.2917 0.1095 -0.0234 0.0830 -0.6442 0.0005 0.0108 0.6434 45 FE2 2pz 0.2190 -0.1831 -0.2164 0.2983 0.0585 0.0899 -0.2230 0.0008 -0.0657 0.2506 46 FE2 3d0 -0.2030 0.1407 0.2529 0.0418 0.0306 -0.0100 0.1639 0.0114 0.1938 0.1385 47 FE2 3d0 0.5009 -0.3379 -0.5673 -0.1090 -0.0837 0.0281 -0.3887 -0.0305 -0.4880 -0.2852 48 FE2 3d0 0.0673 0.0464 -0.1293 0.0141 0.1246 -0.0909 -0.0443 0.0256 0.1648 0.2929 49 FE2 3d1+ 0.0318 -0.0406 0.0022 0.0229 -0.0479 -0.0052 0.0019 -0.0546 0.0009 0.0029 50 FE2 3d1+ -0.0883 0.0916 -0.0083 -0.1457 0.2804 -0.0148 -0.0187 0.1336 0.0068 -0.0066 51 FE2 3d1+ -0.1231 0.0161 -0.0200 0.0941 -0.1499 0.0175 0.0317 -0.3149 -0.0355 0.0105 52 FE2 3d2+ -0.0456 0.0474 -0.0043 0.0212 -0.0338 0.0258 0.0016 0.0993 -0.0038 -0.0029 53 FE2 3d2+ 0.0863 -0.1006 0.0069 -0.1027 0.1804 -0.0815 -0.0116 -0.2267 0.0105 0.0068 54 FE2 3d2+ -0.0390 -0.0316 0.0058 -0.0208 -0.0105 0.0560 -0.0237 0.2036 0.0421 0.0039 55 FE2 4f0 -0.0298 0.0159 0.0276 0.0090 0.0060 -0.0014 0.0396 0.0012 0.0351 0.0253 56 FE2 4f1+ 0.0260 0.0095 0.0007 0.0123 -0.0215 -0.0226 -0.0010 0.0062 0.0007 0.0019 57 FE2 4f2+ 0.0206 0.0173 -0.0005 0.0202 -0.0339 -0.0138 -0.0007 0.0290 -0.0008 -0.0014 58 FE2 4f3+ 0.0121 -0.0055 0.0131 -0.0091 -0.0067 0.0021 -0.0361 -0.0022 -0.0411 -0.0290 59 H1 1s 0.2360 0.0579 0.0548 0.0269 -0.0370 -0.0141 0.1026 0.0319 0.0888 0.0267 60 H1 1s 0.0425 0.1087 -0.0995 0.0481 0.0089 -0.0463 -0.0237 0.0263 0.0270 -0.0565 61 H23 1s 0.0305 -0.1735 0.1112 -0.0295 0.0384 0.0039 0.1931 -0.0222 0.1850 0.0553 62 H23 1s -0.2077 -0.0348 -0.1778 0.0463 0.0444 0.0419 -0.0052 -0.0106 0.0697 -0.1591 63 O1 1s -0.3948 -0.1901 -0.0955 0.3027 -0.2969 -0.2630 -0.1085 -0.0623 -0.1267 -0.2404 64 O1 1s -0.2558 -0.0801 -0.0143 0.2994 -0.3813 -0.3521 -0.1778 -0.1097 -0.1078 -0.3302 65 O1 2px 0.1102 0.0241 -0.0036 0.0622 -0.0848 -0.0835 0.0206 0.0178 0.0519 -0.0479 66 O1 2px -0.3412 -0.1422 -0.0365 -0.1766 0.2681 0.1971 -0.0715 -0.0382 -0.1854 0.1248 67 O1 2px 0.0515 -0.1525 0.3007 -0.0704 -0.1069 0.0798 -0.0462 -0.0698 -0.0699 0.0463 68 O1 2pz 0.1123 -0.0294 -0.0856 0.0126 -0.0312 0.0047 -0.0585 0.0503 -0.0402 0.0334 69 O1 2pz -0.1757 0.0965 0.1288 -0.0574 0.0505 -0.0273 0.1221 -0.1912 0.0505 -0.0645 70 O1 2pz 0.0365 -0.1072 0.0230 0.0878 -0.0847 0.1245 -0.2838 0.1740 0.2296 0.1377 71 O1 3d0 -0.1338 -0.0266 0.2661 -0.2277 0.2220 0.5278 -0.2718 -0.1192 -0.2226 -0.1815 72 O1 3d1+ -0.0198 0.1090 -0.0221 -0.0096 -0.1158 0.0562 0.0198 -0.0784 -0.0571 0.1485 73 O1 3d2+ 0.5172 0.1552 0.2592 -0.1411 0.0793 0.2669 0.0602 0.0352 0.1413 -0.0199 74 O23 1s -0.2245 0.5288 -0.2954 -0.0075 0.4422 0.2603 -0.1890 0.0707 -0.2539 -0.5058 75 O23 1s -0.3346 0.4043 -0.1232 -0.1381 0.4482 0.3673 -0.3015 0.1335 -0.2184 -0.6958 76 O23 2px -0.0306 0.0343 0.0126 0.0677 -0.0947 -0.1163 -0.0217 -0.0180 -0.0556 0.0477 77 O23 2px 0.0779 -0.0518 0.0209 -0.1506 0.2132 0.2232 0.0726 0.0430 0.1986 -0.1324 78 O23 2px -0.0286 -0.0507 -0.2246 0.2338 -0.1197 0.0301 0.0865 -0.1886 0.0722 -0.0584 79 O23 2py 0.1100 0.0279 0.0251 0.0222 -0.0461 -0.0295 -0.0412 0.0196 -0.0943 0.0973 80 O23 2py -0.3021 -0.1794 0.0347 -0.1432 0.1618 0.0986 0.1455 -0.0274 0.3503 -0.2700 81 O23 2py -0.2528 0.0134 -0.4641 0.1196 0.1024 0.0517 0.1441 0.0395 0.1046 -0.1181 82 O23 2pz 0.2188 -0.1881 -0.1689 -0.0154 0.0205 0.0120 -0.1312 -0.0566 -0.0695 0.0808 83 O23 2pz -0.3627 0.2417 0.2734 -0.0426 -0.0784 -0.0067 0.2798 0.1998 0.0793 -0.1700 84 O23 2pz 0.0860 -0.1462 0.0501 0.3918 -0.0460 0.2384 -0.5631 -0.1379 0.3446 0.3159 85 O23 3d2- -0.1039 -0.3697 0.4532 -0.1997 -0.0676 -0.0014 0.0769 0.1430 0.2356 -0.0223 86 O23 3d1- 0.0274 0.0449 -0.0088 0.0416 0.0362 -0.0076 -0.0285 -0.6158 0.1343 -0.2712 87 O23 3d0 0.0325 0.1587 0.5357 -0.0253 -0.3786 -0.4763 -0.6030 0.0978 -0.4369 -0.3698 88 O23 3d1+ 0.0615 0.0237 -0.0276 0.0790 -0.2012 0.1455 0.0334 0.9580 -0.0165 -0.1585 89 O23 3d2+ -0.2817 0.1498 -0.2909 -0.0778 0.3506 0.4975 0.0026 0.2920 -0.1852 0.0303 90 N12 1s -0.0087 -0.0851 0.0703 0.1700 0.0885 0.0109 -0.0202 0.0049 -0.0199 0.0060 91 N12 2px 0.0260 0.1364 -0.1150 -0.2431 -0.1362 -0.0254 0.0295 0.0253 0.0225 0.0105 92 N12 2px 0.0915 -0.3352 0.2272 0.5178 0.2408 0.0056 -0.1210 0.1758 -0.0755 0.0826 93 N12 2py 0.0410 0.2223 -0.1967 -0.4181 -0.2226 -0.0464 0.0468 -0.0406 0.0430 0.0186 94 N12 2py 0.1713 -0.4824 0.3819 0.9326 0.4747 0.1607 -0.1984 -0.0624 -0.1490 0.1589 95 N12 2pz 0.0091 0.2133 -0.1431 -0.3551 -0.1959 -0.0368 0.0331 -0.0049 0.0246 0.0142 96 N12 2pz 0.0316 -0.3513 0.3130 0.9091 0.4623 0.0397 -0.2354 0.1445 -0.2636 0.1254 97 N3 1s 0.0081 0.1192 0.0042 0.0682 0.0232 -0.0042 -0.0047 -0.0010 -0.0075 0.0013 98 N3 2px -0.0019 0.2236 0.0147 0.1158 0.0393 -0.0158 -0.0128 -0.0093 -0.0159 0.0005 99 N3 2px -0.1235 -0.2953 -0.0307 -0.2530 -0.0676 0.0265 0.0604 -0.0306 0.0234 -0.0642 100 N3 2pz -0.0161 -0.4311 -0.0137 -0.2260 -0.0655 0.0361 0.0161 0.0031 0.0154 0.0168 101 N3 2pz 0.1250 0.7094 0.0250 0.5683 0.2126 -0.0402 -0.1177 -0.1440 -0.1564 0.0760 102 N45 1s 0.0158 -0.0155 0.0138 0.0331 -0.1062 0.0628 0.1372 -0.0396 -0.1408 -0.0415 103 N45 2px -0.0275 0.0246 -0.0123 -0.0490 0.1539 -0.1055 -0.1760 0.0442 0.1943 0.0660 104 N45 2px 0.0284 0.0117 0.0990 0.1230 -0.3467 0.1366 0.4702 -0.2141 -0.4161 -0.1417 105 N45 2py -0.0594 0.0545 -0.0244 -0.0739 0.2488 -0.1638 -0.3112 0.1082 0.3410 0.1139 106 N45 2py 0.0450 -0.0261 0.1765 0.1125 -0.4362 0.3262 0.7520 -0.1038 -0.6525 -0.2387 107 N45 2pz 0.0118 -0.0192 0.0557 0.0609 -0.1915 0.1255 0.2954 -0.0719 -0.2497 -0.0625 108 N45 2pz -0.0078 0.0356 -0.1200 -0.1340 0.4940 -0.2761 -0.7418 0.2700 0.7803 0.3669 109 N6 1s 0.0218 -0.0037 0.0074 -0.0615 0.1103 -0.0862 0.0449 0.0247 -0.0618 -0.0175 110 N6 2px 0.0670 -0.0124 0.0135 -0.1700 0.3052 -0.2599 0.1110 0.0755 -0.1740 -0.0561 111 N6 2px -0.0617 -0.0036 -0.1017 0.3685 -0.6650 0.5754 -0.3205 -0.1283 0.3599 0.1239 112 N6 2pz 0.0382 -0.0029 0.0289 -0.1196 0.2155 -0.1842 0.1077 0.0470 -0.1154 -0.0263 113 N6 2pz -0.0513 0.0266 -0.0678 0.2818 -0.4610 0.3604 -0.2466 -0.1823 0.3294 0.1698 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0053 -0.0180 0.1475 -0.0681 0.0063 -0.0967 -0.3690 0.0104 0.0282 -0.1241 2 FE1 1s 0.0223 -0.0748 0.6337 -0.2915 0.0267 -0.4040 -1.5999 0.0459 0.1251 -0.5460 3 FE1 1s -0.0198 0.0571 -0.5781 0.2629 -0.0236 0.3024 1.4451 -0.0435 -0.1228 0.5195 4 FE1 1s 0.0173 0.0351 0.2745 -0.1239 0.0212 0.4264 -0.1438 0.0171 0.0443 -0.0601 5 FE1 1s -0.0675 0.0868 1.1736 -0.4090 0.0161 -0.3171 1.1333 -0.0347 -0.1273 1.0456 6 FE1 1s 0.0010 -0.0087 0.0835 -0.0450 0.0076 0.0091 0.0819 -0.0023 -0.0129 0.0810 7 FE1 2px 0.0088 -0.0575 -0.0244 -0.0380 0.0190 -0.0035 0.0007 0.0007 -0.0049 -0.0006 8 FE1 2px 0.0953 -0.6537 -0.2934 -0.4617 0.2272 -0.0430 0.0071 0.0164 -0.0589 -0.0071 9 FE1 2px -0.1260 0.8074 0.3785 0.5959 -0.3110 0.0574 -0.0094 -0.0114 0.0829 0.0097 10 FE1 2px 0.0393 -0.1303 -0.3166 -0.5323 0.1782 -0.0282 -0.0259 -0.2750 -0.2033 -0.0409 11 FE1 2px 0.0977 -0.0248 -0.0213 -0.0468 -0.0320 -0.0048 0.0105 -0.0568 -0.0026 -0.0010 12 FE1 2pz -0.0001 -0.0001 -0.0199 0.0047 0.0021 0.0553 -0.0241 0.0012 0.0019 -0.0100 13 FE1 2pz -0.0012 0.0003 -0.2506 0.0624 0.0257 0.6721 -0.2822 0.0157 0.0251 -0.1284 14 FE1 2pz 0.0006 0.0046 0.3281 -0.0805 -0.0344 -0.8954 0.4207 -0.0222 -0.0352 0.1862 15 FE1 2pz 0.0306 -0.0691 -0.5301 0.1908 0.0131 0.7209 -1.2682 0.0453 0.0968 -0.6364 16 FE1 2pz 0.0031 0.0083 -0.2728 0.1182 -0.0135 -0.0730 -0.2357 0.0068 0.0370 -0.2663 17 FE1 3d0 -0.0008 -0.0039 -0.0291 0.0079 0.0015 0.0513 -0.0219 0.0008 0.0029 -0.0233 18 FE1 3d0 -0.0002 0.0193 0.1416 -0.0446 -0.0036 -0.1344 0.0932 -0.0043 -0.0161 0.1235 19 FE1 3d0 -0.0018 -0.0576 0.0361 -0.1043 0.0221 -0.1187 0.3674 -0.0110 -0.0280 0.0647 20 FE1 3d1+ -0.0677 0.0502 0.0174 0.0316 -0.0168 0.0121 -0.0092 -0.0114 -0.0132 -0.0060 21 FE1 3d1+ 0.1577 -0.2481 -0.0598 -0.0917 0.0902 -0.0286 0.0183 0.0674 0.0552 0.0167 22 FE1 3d1+ -0.0727 -0.1288 0.0369 0.0956 -0.0579 0.0832 -0.0824 0.1017 0.0245 -0.0355 23 FE1 3d2+ -0.1244 -0.0965 -0.0247 -0.0400 -0.0027 -0.0021 -0.0030 -0.0018 0.0025 -0.0022 24 FE1 3d2+ 0.3102 0.3209 0.0735 0.1105 -0.0218 0.0023 0.0148 -0.0199 -0.0217 0.0066 25 FE1 3d2+ -0.1370 -0.0959 -0.0035 0.0213 0.0189 0.0376 -0.0465 -0.0957 -0.0135 -0.0377 26 FE1 4f0 0.0124 -0.0338 -0.3054 0.1855 -0.0299 0.3354 0.0743 0.0023 0.0215 -0.1044 27 FE1 4f1+ 0.0570 -0.6073 0.3199 0.5272 -0.4285 0.0461 0.0224 -0.1152 -0.0597 -0.0166 28 FE1 4f2+ 0.0843 0.2611 0.0487 0.0846 -0.0221 0.0264 -0.0259 -0.3214 -0.1873 -0.0536 29 FE1 4f3+ 0.0056 -0.0217 0.1090 -0.0507 0.0024 -0.1000 -0.2648 -0.0108 -0.0603 0.2090 30 FE2 1s 0.0026 0.0059 -0.1713 0.1065 -0.0221 -0.1757 0.0659 -0.0013 0.0075 -0.0648 31 FE2 1s 0.0102 0.0242 -0.7119 0.4409 -0.0915 -0.7347 0.2853 -0.0050 0.0336 -0.2882 32 FE2 1s -0.0053 -0.0184 0.5648 -0.3419 0.0703 0.5784 -0.2677 0.0031 -0.0346 0.2924 33 FE2 1s -0.0320 0.0099 0.2190 -0.1727 0.0441 0.5766 0.0232 0.0026 0.0129 -0.0973 34 FE2 1s 0.0746 -0.0788 -1.2713 0.4947 -0.0466 -0.1461 -1.0414 0.0291 0.1377 -1.1156 35 FE2 1s 0.0001 0.0036 -0.0976 0.0469 -0.0037 0.0636 -0.1175 0.0044 0.0117 -0.0793 36 FE2 2px 0.0213 -0.0181 0.0127 0.0338 0.0609 -0.0008 0.0005 0.0375 0.0141 0.0036 37 FE2 2px 0.2338 -0.1982 0.1477 0.3923 0.7164 -0.0097 0.0061 0.4437 0.1671 0.0435 38 FE2 2px -0.2901 0.2490 -0.1817 -0.4827 -0.8784 0.0119 -0.0082 -0.5883 -0.2203 -0.0571 39 FE2 2px 0.2599 -0.0057 0.1560 0.3164 0.2159 0.0159 0.0064 0.6524 0.2115 0.0555 40 FE2 2px 0.0596 0.0121 0.0313 0.0631 0.0086 0.0030 -0.0009 0.0139 0.0025 0.0003 41 FE2 2pz -0.0009 0.0010 -0.0323 0.0203 -0.0043 -0.0505 -0.0157 0.0003 0.0037 -0.0223 42 FE2 2pz -0.0103 0.0116 -0.3753 0.2362 -0.0508 -0.5887 -0.1830 0.0026 0.0433 -0.2590 43 FE2 2pz 0.0123 -0.0123 0.4578 -0.2845 0.0614 0.7329 0.2488 -0.0045 -0.0599 0.3617 44 FE2 2pz 0.0120 -0.0033 -0.3348 0.1351 -0.0023 -0.1153 -0.6940 0.0326 0.1164 -0.7234 45 FE2 2pz 0.0121 -0.0269 -0.3568 0.1306 -0.0064 0.1846 -0.3703 0.0109 0.0344 -0.2964 46 FE2 3d0 -0.0020 0.0056 0.0629 -0.0296 0.0010 -0.0264 -0.0263 -0.0023 -0.0088 0.0501 47 FE2 3d0 0.0055 -0.0159 -0.1795 0.0774 0.0016 0.1239 0.0252 0.0086 0.0265 -0.1582 48 FE2 3d0 -0.0170 0.0161 0.0164 -0.0135 -0.0065 0.1197 -0.2770 0.0002 0.0286 -0.1577 49 FE2 3d1+ 0.1383 -0.0315 0.0124 0.0349 0.0702 0.0012 0.0005 0.0060 -0.0153 -0.0020 50 FE2 3d1+ -0.3209 0.1367 -0.0372 -0.1163 -0.2840 -0.0038 0.0004 -0.0292 0.0252 0.0030 51 FE2 3d1+ 0.2774 -0.0139 0.0297 0.0625 -0.1079 0.0476 -0.0344 0.1166 -0.0030 -0.0187 52 FE2 3d2+ -0.2444 -0.0023 0.0278 0.0591 0.0791 -0.0009 0.0014 0.0428 0.0516 0.0105 53 FE2 3d2+ 0.5819 0.0464 -0.0740 -0.1646 -0.2657 0.0061 -0.0068 -0.1219 -0.1425 -0.0308 54 FE2 3d2+ -0.2961 -0.0514 0.0563 0.0898 0.0842 -0.0413 0.0403 0.1414 0.1313 0.0451 55 FE2 4f0 0.0018 0.0039 0.2908 -0.1627 0.0251 -0.0204 0.4959 -0.0021 0.0161 0.0396 56 FE2 4f1+ 0.0411 -0.0664 -0.0018 0.0329 0.2524 -0.0080 -0.0075 -0.7049 0.6285 0.0815 57 FE2 4f2+ -0.1298 -0.0519 0.0402 0.1240 0.4248 -0.0069 0.0062 -0.4095 -0.6947 -0.1216 58 FE2 4f3+ -0.0004 0.0034 -0.2124 0.1290 -0.0270 -0.0399 -0.1802 -0.0267 -0.1315 0.8720 59 H1 1s 0.0777 -0.0362 -0.0234 -0.0157 0.0557 -0.0298 -0.0210 0.0300 -0.0005 0.0080 60 H1 1s 0.0474 -0.0897 -0.0045 0.1138 -0.0239 0.1035 -0.0799 -0.0979 0.0307 0.0076 61 H23 1s -0.0768 0.0371 0.0084 0.0358 -0.0618 -0.0413 -0.0489 -0.0307 -0.0035 0.0109 62 H23 1s -0.0383 0.0566 -0.1552 -0.0420 0.0198 0.1288 -0.0964 0.1004 -0.0448 0.0372 63 O1 1s -0.2048 -0.3477 -0.0934 0.0523 0.2657 -0.2643 -0.0450 0.1052 0.0502 0.0164 64 O1 1s -0.3344 -0.4599 -0.1336 0.0868 0.3089 -0.2579 -0.0913 0.1013 0.0436 0.0767 65 O1 2px 0.0195 -0.1023 -0.0419 0.0323 0.0903 -0.1017 -0.0501 0.0288 0.0159 -0.0029 66 O1 2px -0.0662 0.3639 0.1158 -0.1144 -0.2724 0.1522 0.1684 -0.0581 -0.0518 -0.0510 67 O1 2px -0.1210 0.1223 0.0630 -0.0832 -0.0691 -0.0203 0.0940 -0.0157 -0.0503 0.0258 68 O1 2pz -0.0261 0.0488 -0.0979 0.0872 0.0592 0.0226 -0.0058 -0.0280 0.0080 -0.0414 69 O1 2pz 0.0648 -0.1447 0.1683 -0.1578 -0.1640 -0.0462 0.0085 0.1374 0.0302 0.0602 70 O1 2pz -0.0264 0.0572 -0.0630 0.2171 0.0983 -0.1152 0.0794 0.1491 0.0647 -0.0199 71 O1 3d0 -0.3201 -0.1250 0.0180 0.0713 0.0272 -0.1242 0.0756 -0.0306 0.0510 -0.0377 72 O1 3d1+ 0.0321 0.2708 -0.1122 0.4905 0.1960 0.0317 0.1190 0.0989 0.0656 -0.0262 73 O1 3d2+ 0.0535 -0.1706 -0.0789 -0.0156 0.1873 -0.2183 -0.0566 0.1189 0.0223 -0.0421 74 O23 1s 0.2128 0.2882 -0.1041 0.0769 -0.3098 -0.4956 -0.0900 -0.1170 -0.0667 0.0004 75 O23 1s 0.3465 0.3643 -0.1968 0.0934 -0.3561 -0.4847 -0.1770 -0.1192 -0.1018 0.1215 76 O23 2px -0.1367 -0.0900 0.0088 -0.0520 0.1175 0.0897 0.0553 0.0738 0.0270 0.0150 77 O23 2px 0.2668 0.2454 -0.0417 0.1365 -0.2960 -0.1200 -0.1821 -0.1690 -0.0719 0.0202 78 O23 2px -0.4718 -0.0198 -0.0414 0.1051 -0.0105 0.0117 -0.0855 -0.0025 0.0203 -0.0254 79 O23 2py 0.0965 -0.0545 0.0619 -0.0276 0.0650 0.1805 0.0750 -0.0072 0.0034 0.0048 80 O23 2py -0.2125 0.2289 -0.2059 0.0460 -0.2037 -0.2750 -0.2590 0.0245 -0.0597 0.0844 81 O23 2py 0.1588 0.1276 -0.1518 0.0174 -0.0974 0.0390 -0.1613 -0.0016 -0.0525 -0.0537 82 O23 2pz 0.0232 -0.0299 -0.2316 0.0933 -0.0869 0.0571 -0.0212 0.0293 0.0170 -0.0879 83 O23 2pz -0.0602 0.0928 0.3901 -0.1730 0.2217 -0.1208 0.0381 -0.1371 -0.0736 0.1090 84 O23 2pz 0.0814 -0.1311 -0.4319 -0.0782 -0.1073 -0.0876 -0.0252 -0.1570 -0.0632 -0.1844 85 O23 3d2- 0.4280 0.1797 0.0101 0.1365 -0.2108 -0.3194 -0.1251 -0.1433 -0.0437 -0.1079 86 O23 3d1- 0.1905 0.0836 0.5867 -0.0940 0.2058 -0.0128 -0.2181 -0.0018 -0.0325 0.0684 87 O23 3d0 0.3297 0.1233 -0.0442 -0.0340 -0.0446 -0.2595 0.1579 0.0290 -0.0290 -0.0893 88 O23 3d1+ -0.2461 0.3006 0.4841 0.2169 0.1520 0.0169 -0.1362 0.2059 0.1504 0.0653 89 O23 3d2+ 0.8322 -0.0519 0.0269 -0.0263 0.0889 0.1857 0.0864 -0.0211 -0.0891 0.0456 90 N12 1s 0.0017 0.0266 0.0188 0.0169 -0.0089 -0.0066 0.0140 -0.0043 0.0013 0.0042 91 N12 2px 0.0228 -0.0616 -0.0433 -0.0459 0.0285 0.0220 -0.0427 0.0020 -0.0032 -0.0221 92 N12 2px 0.0754 0.0504 -0.0261 -0.0136 -0.0277 0.1011 -0.1183 -0.0058 0.0117 -0.0715 93 N12 2py -0.0270 -0.0981 -0.0630 -0.0607 0.0306 0.0428 -0.0773 0.0102 0.0050 -0.0377 94 N12 2py -0.0374 -0.0452 -0.0681 -0.0192 0.0333 0.2229 -0.2590 -0.0060 0.0089 -0.1588 95 N12 2pz 0.0020 -0.0824 -0.0464 -0.0483 0.0282 0.0583 -0.0981 0.0099 0.0062 -0.0388 96 N12 2pz 0.0284 0.0234 -0.0538 0.0202 0.0065 0.1557 -0.2711 -0.0117 0.0118 -0.0865 97 N3 1s 0.0038 -0.0228 -0.0036 -0.0144 0.0053 -0.0102 0.0143 0.0034 -0.0017 0.0045 98 N3 2px -0.0020 -0.0390 -0.0136 -0.0367 0.0150 -0.0076 0.0107 -0.0010 -0.0074 0.0051 99 N3 2px -0.0331 0.0086 -0.0046 -0.0439 0.0152 -0.0697 0.0665 -0.0267 -0.0287 0.0546 100 N3 2pz -0.0078 0.1284 0.0381 0.0877 -0.0379 0.0598 -0.0784 -0.0051 0.0120 -0.0328 101 N3 2pz 0.0250 -0.0254 0.0068 0.0535 -0.0178 0.0765 -0.1149 0.0234 0.0239 -0.0401 102 N45 1s 0.0062 0.0030 -0.0027 -0.0117 -0.0199 0.0199 0.0017 -0.0068 -0.0012 -0.0077 103 N45 2px 0.0360 -0.0149 0.0210 0.0285 0.0576 -0.0248 0.0069 0.0406 0.0109 0.0149 104 N45 2px 0.1658 0.0312 0.0542 -0.0340 -0.0407 0.1449 0.0522 -0.0290 -0.0310 0.0357 105 N45 2py -0.0557 -0.0167 0.0343 0.0431 0.0802 -0.0422 0.0102 0.0397 0.0140 0.0233 106 N45 2py -0.0899 -0.0155 0.1072 -0.0328 0.0711 0.2025 0.1264 0.0893 0.0286 0.0959 107 N45 2pz 0.0028 0.0186 -0.0125 -0.0367 -0.0645 0.0116 -0.0202 -0.0260 -0.0078 -0.0222 108 N45 2pz -0.1003 0.0162 -0.0469 0.0027 -0.0155 -0.1663 -0.1278 -0.0536 -0.0067 -0.0856 109 N6 1s -0.0119 -0.0048 0.0014 0.0071 0.0196 0.0075 0.0002 0.0064 0.0026 -0.0032 110 N6 2px -0.0451 -0.0273 0.0087 0.0554 0.0953 0.0201 -0.0062 0.0524 0.0221 -0.0058 111 N6 2px 0.0495 0.0057 -0.0304 0.0600 0.0322 -0.1240 -0.0568 0.0810 0.0344 -0.0325 112 N6 2pz -0.0140 -0.0218 0.0094 0.0312 0.0642 0.0030 -0.0094 0.0253 0.0122 -0.0075 113 N6 2pz 0.1197 0.0005 -0.0036 0.0409 0.0028 -0.0580 -0.0727 0.0563 0.0310 -0.0422 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2704 -0.0654 -0.0922 -0.1052 0.0052 -0.0053 0.0279 0.0037 0.1322 -0.0670 2 FE1 1s -1.2044 -0.2890 -0.4072 -0.4760 0.0347 -0.0305 0.1689 0.0191 0.7238 -0.3643 3 FE1 1s 1.2036 0.2774 0.3885 0.4884 -0.0877 0.0593 -0.3656 -0.0217 -1.0609 0.5021 4 FE1 1s -0.7212 -0.1608 -0.2617 -0.5329 0.2231 -0.1514 1.5399 0.1964 1.5380 -0.9826 5 FE1 1s 0.0853 0.4939 0.9077 -2.0500 1.2699 -0.4633 2.3635 -0.5289 2.2779 -0.3520 6 FE1 1s -0.0059 0.0150 0.0579 -0.1749 -0.0403 0.0200 0.0351 -0.0036 -0.0002 -0.0795 7 FE1 2px 0.0021 -0.0198 0.0080 -0.0005 -0.0088 -0.0064 0.0028 -0.0062 0.0023 0.0033 8 FE1 2px 0.0244 -0.2406 0.0965 -0.0065 -0.1127 -0.0826 0.0633 -0.1050 0.0666 0.0908 9 FE1 2px -0.0365 0.3375 -0.1364 0.0083 0.2408 0.1497 -0.1292 0.1877 -0.1428 -0.1651 10 FE1 2px 0.0667 -0.4437 0.1783 0.0046 -1.4215 -0.3453 0.6201 0.0413 0.9001 0.4888 11 FE1 2px -0.0105 0.0206 -0.0047 0.0026 0.1152 -0.1457 0.0630 -0.1423 0.1018 0.1982 12 FE1 2pz -0.0039 -0.0069 -0.0198 0.0043 -0.0006 0.0002 0.0003 0.0008 -0.0057 0.0018 13 FE1 2pz -0.0557 -0.0868 -0.2457 0.0550 -0.0058 0.0030 -0.0016 0.0192 -0.1000 0.0198 14 FE1 2pz 0.0683 0.1267 0.3570 -0.0968 0.0262 -0.0125 0.0424 -0.0363 0.2592 -0.0662 15 FE1 2pz 0.0023 -0.2958 -0.7516 0.7219 -0.4028 0.2041 -1.5820 0.0649 -1.9851 0.9220 16 FE1 2pz 0.0215 -0.0918 -0.2061 0.6809 -0.1080 0.0358 -0.3382 0.1110 -0.4251 0.2593 17 FE1 3d0 -0.0016 -0.0220 -0.0458 0.0330 -0.0513 0.0212 -0.1072 0.0045 -0.0938 0.0195 18 FE1 3d0 -0.0071 0.0811 0.1664 -0.1823 0.1988 -0.0873 0.5042 -0.0165 0.4474 -0.1485 19 FE1 3d0 0.0266 0.0214 0.2208 -0.0039 -0.4384 0.1520 -0.5758 0.0118 -0.2561 -0.1049 20 FE1 3d1+ 0.0057 -0.0256 0.0028 0.0017 -0.1933 0.0261 0.0480 0.0164 0.0555 0.0360 21 FE1 3d1+ -0.0235 0.0707 -0.0149 -0.0076 0.8018 -0.1406 -0.2330 -0.2108 -0.2928 -0.1050 22 FE1 3d1+ -0.0460 0.0053 -0.0736 -0.0247 -0.2391 0.2152 -0.0596 0.0388 -0.1766 0.1593 23 FE1 3d2+ -0.0007 -0.0426 0.0117 -0.0056 0.1561 -0.0153 -0.0166 0.0115 -0.0001 0.0499 24 FE1 3d2+ 0.0109 0.1109 -0.0234 0.0207 -0.6364 0.1009 0.0969 0.0324 0.0540 -0.2090 25 FE1 3d2+ -0.0554 -0.0919 -0.0195 -0.0462 0.7753 -0.8100 0.1160 -0.0607 0.3831 0.9589 26 FE1 4f0 -0.0467 -0.0301 -0.0873 0.1141 0.0210 -0.0080 0.0285 0.0032 0.0041 0.0311 27 FE1 4f1+ 0.0113 -0.0635 0.0340 0.0053 -0.0758 0.0166 0.0171 0.0711 0.0273 -0.0363 28 FE1 4f2+ 0.1064 -0.7898 0.2912 -0.0196 0.1410 0.0157 -0.0316 -0.0399 -0.0581 -0.0267 29 FE1 4f3+ 0.7137 -0.0979 -0.5482 0.0414 0.0347 -0.0129 0.0437 -0.0045 0.0808 -0.0161 30 FE2 1s -0.0188 -0.0497 -0.1417 -0.3997 -0.0292 0.0140 -0.1541 -0.0020 -0.0967 0.1178 31 FE2 1s -0.0766 -0.2166 -0.6186 -1.7623 -0.1403 0.0694 -0.7950 -0.0078 -0.5347 0.6432 32 FE2 1s 0.0478 0.2020 0.5808 1.6775 0.1644 -0.0848 0.9708 -0.0051 0.8314 -0.9216 33 FE2 1s 0.1286 -0.0887 -0.3562 -0.8847 -0.0666 0.0589 -1.0055 0.1271 -1.8068 1.7208 34 FE2 1s -0.0106 -0.4114 -0.7147 2.5631 -1.1095 0.4065 -1.9762 0.3835 -2.1454 0.4192 35 FE2 1s 0.0023 -0.0243 -0.0792 0.1012 -0.0005 -0.0043 -0.1293 0.0136 -0.0092 0.0176 36 FE2 2px 0.0029 -0.0139 0.0055 -0.0005 0.0101 0.0129 -0.0015 -0.0023 -0.0026 -0.0017 37 FE2 2px 0.0352 -0.1707 0.0681 -0.0064 0.1322 0.2264 -0.0186 -0.0460 -0.0309 -0.0260 38 FE2 2px -0.0451 0.2190 -0.0870 0.0091 -0.2234 -0.4174 0.0389 0.0417 0.0648 0.0769 39 FE2 2px 0.0322 -0.0710 0.0275 -0.0104 0.4703 1.7460 -0.2388 0.8410 -0.3271 -0.7368 40 FE2 2px 0.0020 0.0225 -0.0071 0.0065 0.0061 0.0376 -0.0755 -0.1203 -0.0826 -0.0646 41 FE2 2pz -0.0065 -0.0054 -0.0083 0.0438 -0.0020 0.0008 -0.0072 -0.0002 -0.0028 0.0033 42 FE2 2pz -0.0793 -0.0654 -0.1004 0.5424 -0.0217 0.0094 -0.1346 -0.0039 -0.0432 0.0642 43 FE2 2pz 0.0985 0.0885 0.1346 -0.7699 0.0455 -0.0209 0.2662 0.0025 0.1495 -0.1722 44 FE2 2pz 0.0545 -0.1826 -0.3803 1.7579 -0.2347 0.1358 -0.9893 0.1395 -2.0981 1.4717 45 FE2 2pz 0.0073 -0.1135 -0.2415 0.3960 -0.3131 0.1116 -0.6551 0.0921 -0.4865 -0.0099 46 FE2 3d0 -0.0039 0.0233 0.0536 -0.0871 0.0121 -0.0069 0.0102 -0.0118 0.1187 -0.0641 47 FE2 3d0 0.0260 -0.0788 -0.1908 0.2693 -0.0615 0.0325 -0.0789 0.0542 -0.5693 0.2868 48 FE2 3d0 -0.0083 0.0348 0.0750 0.2880 0.0977 -0.0176 -0.2850 -0.1464 0.5128 0.1434 49 FE2 3d1+ -0.0014 -0.0050 0.0012 -0.0020 -0.0285 -0.2513 -0.0165 -0.0482 -0.0204 -0.0100 50 FE2 3d1+ 0.0030 0.0399 -0.0124 0.0090 0.0700 0.9890 0.0625 0.3492 0.0938 -0.0289 51 FE2 3d1+ -0.0383 0.0569 -0.0651 -0.0249 0.1721 -0.4209 -0.2199 0.3891 -0.3620 -0.6701 52 FE2 3d2+ 0.0100 -0.0447 0.0178 -0.0018 -0.0468 -0.1206 -0.0095 0.0162 -0.0065 0.0266 53 FE2 3d2+ -0.0291 0.1336 -0.0561 0.0056 0.1305 0.5033 0.0408 0.0331 0.0373 -0.1360 54 FE2 3d2+ 0.0341 -0.0274 0.0470 0.0156 0.1787 -0.2431 -0.2192 0.3799 -0.1782 0.1859 55 FE2 4f0 -0.3782 -0.2996 -0.5972 0.1759 -0.0215 0.0079 -0.0399 -0.0038 -0.0009 -0.0130 56 FE2 4f1+ 0.0042 0.0937 -0.0307 -0.0023 0.0048 0.0697 -0.0021 0.0861 0.0027 -0.0448 57 FE2 4f2+ -0.0712 0.2673 -0.1034 0.0103 0.0381 0.1015 -0.0073 0.0822 0.0004 -0.0211 58 FE2 4f3+ -0.3179 -0.0560 -0.0036 0.0551 -0.0073 0.0041 -0.0162 0.0024 -0.0484 0.0407 59 H1 1s 0.0006 -0.0254 0.0075 -0.0100 0.0468 0.0166 -0.4982 -0.8274 0.2385 -0.4543 60 H1 1s 0.0098 0.0883 -0.0501 -0.0276 -0.1674 0.2814 -0.1966 -0.7973 0.0301 0.9045 61 H23 1s -0.0035 0.0219 -0.0148 -0.0125 -0.0993 0.0194 -1.0276 0.6643 0.8789 0.4635 62 H23 1s 0.0885 -0.0785 0.0344 -0.0747 0.0714 -0.2157 -0.6939 0.6824 -0.0356 -1.2329 63 O1 1s 0.0047 -0.0890 0.0275 -0.0334 0.3237 -0.5929 -0.0925 -0.0212 -0.3816 -0.2786 64 O1 1s 0.0463 -0.0308 -0.0100 -0.0550 0.5015 -0.9134 -0.2156 -0.0474 -0.7499 -0.6477 65 O1 2px -0.0100 -0.0302 -0.0107 -0.0281 -0.0101 -0.0254 -0.1630 -0.3697 0.0070 0.1207 66 O1 2px -0.0138 0.0348 0.0486 0.0943 -0.2216 0.3101 0.7607 1.4658 0.0338 -0.2310 67 O1 2px 0.0257 0.0451 0.0305 0.1120 -0.3716 0.2770 0.0112 0.3811 -0.1142 -0.3275 68 O1 2pz -0.0135 -0.0465 -0.0454 0.0590 -0.1141 -0.1761 0.0883 -0.1242 0.2382 0.0109 69 O1 2pz 0.0616 0.1354 0.0351 -0.0970 0.5416 0.7008 -0.4581 0.3873 -0.9534 -0.0008 70 O1 2pz 0.0365 -0.0172 0.0213 0.2859 -0.0983 0.6522 -0.6539 0.0428 -0.5335 -0.3211 71 O1 3d0 -0.0075 0.0069 0.0472 0.0700 0.0488 -0.0661 -0.1606 -0.3539 0.0568 -0.1028 72 O1 3d1+ 0.0361 -0.0452 -0.1105 -0.0211 -0.3968 -0.3201 0.1645 -0.0206 0.1961 -0.0646 73 O1 3d2+ -0.0500 -0.1205 0.0062 -0.0803 0.1424 -0.2358 0.2463 0.4687 -0.1659 0.0726 74 O23 1s 0.0122 0.0482 -0.0186 -0.0369 -0.5771 0.6740 0.4355 0.0805 -0.0788 -0.1553 75 O23 1s 0.1426 -0.0173 -0.0131 -0.0759 -0.9426 1.0606 0.7347 0.1634 -0.1185 -0.1804 76 O23 2px 0.0295 -0.0875 0.0554 0.0163 -0.0884 0.1013 0.2114 -0.0751 -0.1165 -0.1067 77 O23 2px -0.0136 0.1956 -0.1351 -0.0639 0.1127 -0.1554 -0.7740 0.3405 0.4470 0.2459 78 O23 2px -0.0215 0.0302 -0.0637 -0.1324 0.2333 -0.4026 -0.0769 0.3729 -0.0889 -0.0429 79 O23 2py 0.0052 0.0446 0.0129 0.0494 0.1156 -0.1284 0.2717 -0.3284 -0.1201 0.3777 80 O23 2py 0.0974 -0.1233 -0.0292 -0.1478 -0.6037 0.6022 -1.0794 1.2606 0.6267 -1.1800 81 O23 2py -0.0088 0.0078 -0.0688 -0.1709 -0.4656 0.5198 0.0354 0.0923 0.1177 -0.6208 82 O23 2pz -0.0492 -0.0186 -0.1338 0.1158 0.1877 0.1372 0.0040 0.0914 0.2329 -0.1879 83 O23 2pz 0.2038 -0.0356 0.2279 -0.1796 -0.8267 -0.5534 -0.1968 -0.2871 -0.9003 0.8581 84 O23 2pz -0.0769 -0.1221 -0.0915 0.4887 -0.7317 -0.3693 -0.7777 0.1516 -0.4172 0.4080 85 O23 3d2- -0.1483 0.1963 -0.1579 -0.1179 -0.0409 0.0973 0.5407 -0.3867 -0.3787 -0.1245 86 O23 3d1- -0.0157 0.0102 0.2238 0.0544 -0.5146 -0.3262 -0.1168 -0.0326 -0.1595 0.2347 87 O23 3d0 -0.0147 0.0310 0.0979 0.1451 -0.0362 0.0675 -0.2806 0.2825 0.3546 0.1342 88 O23 3d1+ -0.0285 0.1154 0.0719 0.0235 -0.0093 -0.0138 -0.1138 0.0157 -0.1396 0.1034 89 O23 3d2+ 0.0316 0.2098 -0.0263 0.0739 0.1194 -0.2457 -0.3695 0.1060 0.1179 0.0737 90 N12 1s -0.0041 0.0130 0.0045 -0.0081 0.0232 -0.0187 0.0163 -0.0001 0.0014 0.0122 91 N12 2px -0.0208 -0.0461 -0.0191 0.0050 -0.0419 -0.0255 0.1457 -0.0064 0.2528 0.2118 92 N12 2px -0.0664 0.0043 -0.0776 0.0337 -0.0526 0.1211 -0.1301 0.0516 -0.1441 -0.1343 93 N12 2py -0.0384 -0.0606 -0.0424 0.0097 -0.0378 0.0349 0.1043 -0.0062 0.0839 -0.1963 94 N12 2py -0.1475 -0.1320 -0.1339 0.0244 -0.0599 -0.1358 -0.1245 0.0448 -0.0878 0.2386 95 N12 2pz -0.0325 -0.0476 -0.0415 0.0081 -0.0543 0.0339 -0.1924 -0.0456 -0.2217 0.0830 96 N12 2pz -0.1112 -0.0830 -0.1295 -0.0374 -0.0203 -0.0733 0.0682 0.0357 0.0058 -0.0895 97 N3 1s 0.0017 -0.0058 0.0106 -0.0041 -0.0059 0.0112 0.0249 -0.0076 0.0136 0.0030 98 N3 2px 0.0106 -0.0212 0.0228 -0.0027 -0.1364 0.0630 -0.0657 0.0715 -0.0973 -0.1518 99 N3 2px 0.0500 0.0017 0.0652 -0.0365 0.0596 -0.0938 0.0752 0.0490 0.1363 -0.0238 100 N3 2pz -0.0420 0.0340 -0.0660 0.0072 0.0825 -0.0334 -0.0538 0.0609 -0.0150 -0.0409 101 N3 2pz -0.0769 -0.0049 -0.0778 -0.0321 0.0709 0.0663 0.0974 -0.0157 0.0115 -0.0501 102 N45 1s -0.0008 0.0039 -0.0087 -0.0157 0.0111 -0.0142 -0.0067 0.0074 -0.0108 0.0170 103 N45 2px 0.0047 -0.0136 0.0105 -0.0311 0.0050 0.1009 -0.0135 0.1131 -0.0734 0.0528 104 N45 2px -0.0110 0.0413 -0.0141 -0.3237 -0.0186 -0.1847 -0.0222 0.0160 0.0612 -0.2138 105 N45 2py 0.0071 -0.0225 0.0171 -0.0549 -0.0132 0.0356 0.0218 -0.0691 -0.0687 0.0231 106 N45 2py 0.0245 -0.0061 0.0473 -0.5441 0.1135 0.0734 -0.0472 0.1110 0.2503 0.0507 107 N45 2pz -0.0062 0.0161 -0.0100 0.0619 0.0051 -0.0240 -0.0134 0.1113 -0.1815 0.0288 108 N45 2pz -0.0186 0.0188 0.0878 0.5330 -0.1071 -0.0147 -0.0291 -0.1255 0.2738 0.0863 109 N6 1s 0.0019 -0.0069 -0.0009 -0.0060 -0.0132 0.0110 0.0035 -0.0064 -0.0052 -0.0062 110 N6 2px 0.0047 -0.0321 0.0069 0.0321 -0.0072 0.0703 0.0125 -0.0143 0.0619 -0.0933 111 N6 2px 0.0046 -0.0271 0.0071 0.3153 -0.0011 0.0159 -0.0564 0.1851 -0.2000 -0.0716 112 N6 2pz 0.0025 -0.0202 0.0048 0.0305 -0.0055 0.0263 0.0191 -0.0952 -0.0560 0.1659 113 N6 2pz -0.0191 0.0018 0.0309 0.2397 0.1359 0.0240 -0.0601 0.0547 0.0636 -0.0299 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0128 0.0442 0.0522 0.1638 -0.0262 -0.0302 0.0249 -0.0578 -0.1336 -0.0361 2 FE1 1s 0.0678 0.2464 0.3002 0.9073 -0.1506 -0.1845 0.1462 -0.3480 -0.8188 -0.2240 3 FE1 1s -0.0829 -0.3627 -0.5059 -1.2175 0.2222 0.3360 -0.2127 0.5395 1.2390 0.3737 4 FE1 1s -0.0842 0.9596 1.2854 3.0762 -0.7054 -1.1205 0.8410 -1.6369 -4.6694 -0.7773 5 FE1 1s 1.0656 -0.5422 -0.0256 2.2572 1.8126 -0.5124 -1.5738 1.1719 0.0275 0.8791 6 FE1 1s 0.1115 -0.0535 -0.1041 0.5020 0.0733 -0.1780 -0.0547 -0.0381 -0.0443 -0.0098 7 FE1 2px 0.0004 0.0010 -0.0002 0.0000 -0.0012 0.0003 0.0034 0.0005 0.0008 -0.0055 8 FE1 2px 0.0027 -0.0443 0.0348 -0.0022 0.0249 0.0356 0.0302 -0.0100 0.0022 0.1369 9 FE1 2px 0.0422 0.0769 -0.0379 0.0054 -0.0473 -0.0719 -0.0623 -0.0025 -0.0049 -0.2677 10 FE1 2px -1.1686 -0.1545 -0.5455 -0.0332 -0.1496 0.2538 -0.2527 0.3475 -0.0110 1.1764 11 FE1 2px 0.0944 -0.1588 0.1501 -0.0253 0.0396 0.0938 -0.2589 -0.0405 -0.0491 0.5643 12 FE1 2pz -0.0016 -0.0002 -0.0003 -0.0031 0.0002 0.0010 -0.0007 -0.0001 -0.0035 -0.0011 13 FE1 2pz -0.0349 0.0082 -0.0065 -0.1189 -0.0313 -0.0300 0.0190 0.0220 0.0177 0.0292 14 FE1 2pz 0.0750 0.0016 0.0463 0.2586 0.0507 0.0121 -0.0308 -0.0648 -0.0649 -0.0814 15 FE1 2pz -0.6269 -0.2306 -0.6203 -1.8301 0.0433 0.9612 -0.0920 0.7151 1.2242 0.6841 16 FE1 2pz -0.5173 0.3158 0.3788 -0.7658 -0.4089 0.5222 0.3499 -0.2414 -0.1747 -0.1101 17 FE1 3d0 -0.0001 -0.0220 -0.0601 -0.0114 -0.0028 0.0118 0.0051 -0.0015 -0.0003 0.0027 18 FE1 3d0 0.0677 0.0644 0.1940 0.1204 0.0014 -0.0806 -0.0093 -0.0071 -0.0177 -0.0143 19 FE1 3d0 0.2968 -0.1544 -0.2815 0.8079 0.0500 -0.6633 -0.0121 -0.3540 -0.1540 -0.4689 20 FE1 3d1+ -0.0749 -0.0417 -0.0291 -0.0036 0.0792 -0.0023 -0.0460 0.0296 -0.0187 -0.0367 21 FE1 3d1+ 0.4626 0.1868 0.1764 0.0226 -0.3000 0.0048 0.3083 -0.1432 0.0798 0.2059 22 FE1 3d1+ 0.3691 -0.2633 0.0923 0.0038 1.0966 -0.2420 -0.2972 -0.5006 -0.1232 -0.6312 23 FE1 3d2+ -0.0049 -0.0074 -0.0442 0.0079 0.0377 -0.0144 0.0516 -0.0027 -0.0030 0.0242 24 FE1 3d2+ -0.0996 0.0067 0.1232 -0.0381 -0.1676 0.0584 -0.2655 0.0360 0.0099 -0.1407 25 FE1 3d2+ -0.4238 -0.2567 -0.6162 0.1203 0.8044 -0.0797 0.3781 -0.0716 -0.0720 0.2106 26 FE1 4f0 -0.0547 0.0404 0.0785 -0.0358 -0.0105 0.0182 0.0077 -0.0158 -0.0423 -0.0151 27 FE1 4f1+ -0.0707 -0.0057 -0.0135 -0.0038 -0.0186 0.0103 -0.0094 0.0155 0.0044 0.0191 28 FE1 4f2+ 0.1032 0.0374 0.0488 -0.0028 0.0079 -0.0029 -0.0006 -0.0033 -0.0038 0.0102 29 FE1 4f3+ 0.0011 0.0174 0.0451 0.0044 -0.0037 -0.0124 -0.0013 -0.0129 -0.0058 -0.0205 30 FE2 1s -0.1314 0.0552 0.1005 -0.1590 -0.0145 0.0801 0.0130 -0.0118 -0.1122 -0.0050 31 FE2 1s -0.7225 0.3078 0.5594 -0.8839 -0.0802 0.4403 0.0750 -0.0711 -0.6904 -0.0303 32 FE2 1s 1.0469 -0.4606 -0.8308 1.2286 0.1038 -0.5328 -0.1063 0.1067 1.0192 0.0393 33 FE2 1s -2.1921 1.0205 1.7520 -2.9244 -0.5740 1.1765 0.5734 -0.5191 -3.5712 0.0569 34 FE2 1s -0.6049 0.0899 -0.3284 -2.4743 -1.1710 0.1221 0.8684 -0.3874 3.2057 -0.7877 35 FE2 1s -0.0609 0.0264 0.0005 -0.4967 -0.1080 0.1751 0.0949 0.0512 0.0524 0.0269 36 FE2 2px 0.0034 -0.0003 0.0024 0.0000 0.0022 0.0000 0.0023 0.0026 -0.0007 0.0071 37 FE2 2px 0.0219 -0.0292 0.0190 -0.0013 0.0371 -0.0135 0.0657 -0.0866 0.0145 -0.1303 38 FE2 2px -0.0441 0.0738 -0.0609 0.0052 -0.0958 0.0239 -0.1335 0.1574 -0.0243 0.2529 39 FE2 2px 0.0771 -0.5995 0.4960 -0.0502 0.4940 -0.1362 0.1142 -0.5532 0.0353 -1.1920 40 FE2 2px -0.0057 0.0520 -0.1188 -0.0025 -0.1698 -0.0881 -0.0334 -0.4086 0.1048 -0.7045 41 FE2 2pz -0.0033 0.0012 0.0021 -0.0032 0.0001 -0.0004 -0.0002 0.0007 0.0018 0.0001 42 FE2 2pz -0.0655 0.0224 0.0365 -0.1085 -0.0023 0.0899 0.0005 0.0002 -0.0041 -0.0040 43 FE2 2pz 0.1838 -0.0729 -0.1219 0.2540 0.0047 -0.1527 -0.0036 0.0001 0.0313 0.0101 44 FE2 2pz -1.6583 0.6452 1.0069 -2.1135 -0.1903 0.4468 0.1877 0.0713 -0.5223 0.2147 45 FE2 2pz -0.0122 -0.0791 -0.3447 -1.1524 -0.3461 -0.0398 0.2820 0.0699 0.8406 -0.0496 46 FE2 3d0 0.0738 -0.0366 -0.0522 -0.0154 -0.0096 0.0148 0.0021 -0.0062 -0.0158 -0.0062 47 FE2 3d0 -0.3150 0.1356 0.1783 -0.0226 0.0335 -0.0382 0.0014 0.0467 0.0517 0.0521 48 FE2 3d0 -0.0346 -0.1403 0.0488 -1.6980 -0.1339 0.2867 -0.0990 0.0333 0.1105 0.1103 49 FE2 3d1+ 0.0202 0.0417 -0.0178 -0.0076 0.0431 -0.0042 0.0196 -0.0347 0.0050 -0.0329 50 FE2 3d1+ -0.1466 -0.2051 0.0711 0.0189 -0.1577 0.0147 -0.1845 0.1430 -0.0370 0.1875 51 FE2 3d1+ 0.1135 -0.0135 0.1597 -0.1192 1.4463 -0.1251 0.4193 -0.0736 -0.1128 -0.9226 52 FE2 3d2+ 0.0330 -0.0638 0.0512 0.0157 -0.0602 0.0031 0.0366 0.0141 0.0095 -0.0145 53 FE2 3d2+ -0.1664 0.2042 -0.1855 -0.0638 0.2483 -0.0123 -0.1915 -0.0145 -0.0522 0.0676 54 FE2 3d2+ 0.5156 -0.9030 0.7652 0.1685 -0.7809 0.0336 0.4913 -0.3561 0.1713 0.0822 55 FE2 4f0 0.0307 -0.0316 -0.0558 -0.0527 -0.0041 0.0119 -0.0019 0.0134 0.0389 0.0105 56 FE2 4f1+ -0.0330 -0.0192 0.0053 -0.0073 0.0377 0.0005 -0.0105 -0.0017 -0.0032 -0.0043 57 FE2 4f2+ -0.0108 -0.0692 0.0368 0.0008 0.0226 0.0005 0.0063 -0.0013 -0.0044 0.0042 58 FE2 4f3+ -0.0461 0.0247 0.0428 -0.0067 0.0072 -0.0070 -0.0050 0.0008 0.0050 -0.0017 59 H1 1s -0.4493 -0.2823 0.3421 0.1175 0.1897 -0.2493 0.2254 0.1036 0.1508 0.1733 60 H1 1s 1.5030 0.3457 -0.4843 0.4142 0.2505 1.2336 0.3798 -0.0580 0.8132 -0.2169 61 H23 1s 0.2215 0.6150 0.1925 0.1729 -0.0043 -0.5746 -0.2837 0.1307 0.2871 -0.0056 62 H23 1s -0.5773 -1.2137 -1.2703 0.8158 0.2202 2.3345 -0.9445 0.6657 1.3495 0.2459 63 O1 1s 0.4034 -0.0401 -0.4554 -0.1816 -0.4349 -0.3980 -0.3712 -0.1121 0.0047 0.1551 64 O1 1s 0.6952 -0.0720 -0.8873 -0.3198 -0.8886 -0.8098 -0.9155 -0.1720 0.0288 0.3847 65 O1 2px 0.3814 0.0622 -0.0999 0.1319 0.0676 0.2433 0.1757 -0.0091 0.1388 0.0350 66 O1 2px -1.3470 -0.0231 0.4410 -0.4999 -0.2215 -0.7694 -0.6431 -0.0242 -0.8230 -0.2368 67 O1 2px -0.3956 0.5022 0.2217 -0.1363 -0.2568 -0.0858 -0.0838 -0.0825 -1.4290 0.0396 68 O1 2pz -0.1094 0.0771 -0.1868 -0.1082 -0.1362 0.0223 -0.0002 -0.0159 0.0592 -0.2487 69 O1 2pz 0.3183 -0.2050 0.5994 0.0989 0.4282 -0.0281 0.0478 0.0246 -0.1513 0.7007 70 O1 2pz -0.1020 0.1086 -0.1692 -0.4136 -1.4243 -0.0670 0.3643 -0.5812 0.7500 -2.5011 71 O1 3d0 -0.0204 0.0419 0.1126 0.0386 0.0644 -0.0457 0.0706 0.0866 0.1047 0.0020 72 O1 3d1+ 0.0570 -0.0474 -0.0066 0.2207 0.0307 -0.0511 -0.0444 0.0119 -0.0503 0.0912 73 O1 3d2+ 0.2016 0.0947 -0.1986 -0.0790 -0.0658 0.0145 -0.0489 0.0358 0.0716 -0.0161 74 O23 1s 0.3406 -0.6273 -0.6875 -0.4051 0.2031 -0.5303 0.5456 0.0996 0.0127 0.1678 75 O23 1s 0.7015 -1.1808 -1.3216 -0.7101 0.4739 -1.0359 1.2542 0.2612 0.1183 0.3832 76 O23 2px 0.0253 0.4269 0.1747 -0.1636 0.1626 -0.1870 0.2507 0.2976 -0.1495 -0.0262 77 O23 2px 0.1040 -1.1815 -0.7624 0.5480 -0.3524 0.6317 -0.8543 -0.6784 0.8122 0.1983 78 O23 2px 0.4208 0.1867 -0.3891 0.2025 0.4618 0.0121 0.2962 1.7148 1.1327 0.4750 79 O23 2py 0.1085 0.0744 0.3459 -0.1812 -0.1263 -0.4125 0.1562 -0.3463 -0.1619 -0.0404 80 O23 2py -0.2286 -0.4442 -1.4499 0.6592 0.4915 1.3389 -0.7185 1.3490 1.1002 0.2619 81 O23 2py 0.1292 -0.2386 -0.5804 0.0400 0.2276 0.1140 -1.0726 0.2581 2.3474 0.1322 82 O23 2pz 0.2840 -0.1545 0.1710 -0.2352 0.0269 0.0629 0.0318 -0.0415 0.0189 0.1346 83 O23 2pz -1.0990 0.4452 -0.5019 0.2474 -0.0821 -0.0130 -0.1677 0.2858 -0.0233 -0.2406 84 O23 2pz 0.0727 -0.2478 -0.0482 -0.9922 0.5665 0.1841 0.2723 -0.1767 0.5234 1.1571 85 O23 3d2- 0.1047 -0.2106 -0.1628 -0.1057 -0.0124 0.0394 -0.0067 -0.0046 0.1200 0.0463 86 O23 3d1- -0.1864 -0.0278 0.0950 -0.3943 -0.0556 0.1689 -0.0501 0.0903 0.0618 0.1469 87 O23 3d0 -0.0488 0.0609 0.1019 0.0729 0.0477 -0.1031 -0.1541 -0.0003 0.2173 -0.0096 88 O23 3d1+ -0.0979 0.0134 0.0103 -0.2328 0.1311 0.0664 -0.0091 0.0404 0.0133 0.0179 89 O23 3d2+ 0.1250 0.3146 0.0860 0.0658 -0.0849 -0.0423 -0.0811 -0.0065 -0.0711 0.0083 90 N12 1s 0.0101 -0.0059 0.0037 0.0191 0.0123 -0.0027 -0.0102 0.0066 0.0415 -0.0231 91 N12 2px -0.2796 -0.0232 -0.1209 0.0111 0.1387 0.0701 0.4421 0.0766 0.0232 0.1995 92 N12 2px -0.0679 0.1990 -0.0091 0.1308 -0.2962 0.0276 0.5039 0.1858 -0.0983 0.4682 93 N12 2py 0.0875 0.1789 0.3587 -0.0743 -0.1669 0.2068 -0.2367 -0.1106 0.1235 -0.0611 94 N12 2py -0.1999 0.0060 -0.1369 0.2511 0.1006 -0.0547 0.0543 -0.3953 -0.1612 -0.2066 95 N12 2pz 0.1242 -0.1810 -0.1983 -0.0081 0.1719 -0.2315 -0.1732 0.1045 -0.1219 -0.0820 96 N12 2pz -0.0169 -0.0553 -0.1723 -0.1468 -0.2573 -0.0678 0.1568 0.2209 -0.0435 0.0158 97 N3 1s -0.0109 -0.0043 0.0087 0.0042 0.0227 0.0105 -0.0225 0.0170 0.0124 0.0221 98 N3 2px -0.0396 0.0958 -0.1081 0.0236 -0.2798 -0.0368 0.3150 -0.2107 0.1844 0.1519 99 N3 2px -0.0813 0.0812 -0.2048 -0.1009 -0.1171 0.0168 0.3233 -0.1172 0.2368 0.2089 100 N3 2pz -0.0641 0.0596 -0.0709 0.0032 -0.1506 -0.0014 0.2078 -0.0534 0.1042 0.1052 101 N3 2pz 0.0781 -0.0223 0.0378 -0.0824 0.0879 -0.0176 -0.0272 -0.2738 0.0040 -0.0586 102 N45 1s 0.0036 -0.0106 0.0062 -0.0263 0.0001 0.0144 -0.0019 -0.0043 0.0640 0.0239 103 N45 2px 0.0325 -0.2312 0.3031 0.1388 0.0161 0.0415 0.3434 0.2004 0.1814 -0.3620 104 N45 2px -0.0040 0.0874 0.0590 -0.2330 0.4391 0.0901 0.3287 0.2690 -0.0633 -0.6849 105 N45 2py -0.1733 0.3075 -0.0620 0.1059 0.1871 0.0056 -0.2370 -0.3798 0.2170 0.1893 106 N45 2py 0.1535 -0.2912 0.2983 -0.3368 -0.2081 0.2044 -0.0125 -0.5115 -0.0276 0.3046 107 N45 2pz -0.1384 0.0946 0.2089 0.0929 0.3194 0.0701 0.0749 -0.3175 0.2923 -0.0562 108 N45 2pz -0.0166 0.0265 0.0812 -0.2692 -0.2673 0.1401 -0.1364 -0.3757 0.4900 -0.0081 109 N6 1s -0.0098 0.0065 -0.0037 -0.0145 0.0047 0.0062 -0.0059 0.0003 0.0293 -0.0255 110 N6 2px 0.0438 0.0348 -0.1009 -0.1428 0.1388 0.0093 0.0205 -0.1813 -0.0873 0.0354 111 N6 2px 0.1153 -0.1685 0.1744 0.1844 0.1113 -0.0665 0.2061 -0.1866 0.1296 -0.0615 112 N6 2pz -0.1002 0.0471 0.0274 0.1210 -0.2799 -0.0015 -0.1365 0.2567 0.0631 0.0164 113 N6 2pz -0.0129 -0.0527 0.0713 -0.0988 0.1321 0.0136 0.0602 0.2128 0.1265 -0.1549 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1147 -0.0295 0.0454 -0.0432 -0.0054 -0.0069 -0.0448 -0.0227 0.0070 -0.0048 2 FE1 1s 0.7203 -0.1870 0.2886 -0.2762 -0.0387 -0.0449 -0.3277 -0.1992 0.0379 0.0683 3 FE1 1s -1.2051 0.3369 -0.5478 0.4994 0.0432 0.0877 0.5311 0.2958 -0.1373 -0.1018 4 FE1 1s 2.5458 -0.3857 0.0071 -0.3012 0.1865 0.2179 -0.3377 -1.3596 1.2514 -0.4118 5 FE1 1s -4.0955 0.4257 1.0382 -1.3227 2.5691 -2.9227 5.8148 15.5868 -0.3630 -1.1566 6 FE1 1s 0.1324 -0.0403 -0.0213 -0.0389 0.1535 -0.1898 0.1171 0.8180 0.7291 0.5108 7 FE1 2px -0.0001 -0.0008 0.0046 0.0075 -0.0063 -0.0007 0.0025 0.0034 -0.0015 0.0016 8 FE1 2px -0.0022 0.0071 -0.1208 -0.1698 0.0444 -0.0018 -0.0196 -0.0106 0.0070 -0.0008 9 FE1 2px 0.0076 -0.0157 0.2875 0.3943 -0.0928 -0.0042 0.0563 0.0212 -0.0205 0.0033 10 FE1 2px 0.1056 0.5903 -1.3976 -2.0010 0.4279 -0.2650 -0.3631 -0.1618 0.1851 0.1181 11 FE1 2px -0.0277 0.0600 -0.4071 -0.4943 0.0103 -0.5564 -0.0069 -0.1596 0.0791 -0.0122 12 FE1 2pz 0.0016 -0.0010 0.0018 -0.0012 0.0049 -0.0032 0.0060 0.0192 0.0310 -0.0596 13 FE1 2pz -0.0914 0.0462 -0.0927 0.0665 -0.0400 0.0310 -0.0134 -0.0869 -0.0849 0.0397 14 FE1 2pz 0.2604 -0.1242 0.2552 -0.1889 0.0890 -0.0833 -0.0050 0.2250 0.2457 -0.1374 15 FE1 2pz -2.3474 0.7635 -1.0636 0.8230 -0.6689 0.3423 -0.0024 -1.3581 -3.1324 0.6584 16 FE1 2pz 0.4160 0.0401 -0.3947 0.4444 -0.5778 0.8040 -0.7479 -3.9262 -0.9355 -1.2338 17 FE1 3d0 0.0089 -0.0003 0.0062 -0.0075 -0.0059 -0.0142 -0.0726 0.0033 0.0298 -0.0005 18 FE1 3d0 0.0203 -0.0056 -0.0712 0.0391 0.0598 0.0797 0.4405 0.0173 -0.1085 0.0261 19 FE1 3d0 1.5355 -0.4134 0.7942 -0.2317 -0.1832 -0.5203 -3.5575 -0.2842 3.3618 -0.4882 20 FE1 3d1+ -0.0015 0.0037 0.0033 0.0119 0.0356 0.0215 -0.0083 -0.0070 -0.0051 -0.0006 21 FE1 3d1+ 0.0201 -0.0404 0.0059 -0.0087 -0.2268 -0.0761 0.0189 0.0470 0.0277 0.0201 22 FE1 3d1+ -0.2766 -0.5578 1.3840 1.6090 1.9419 0.0115 0.1991 -0.4345 -0.2661 0.1730 23 FE1 3d2+ 0.0086 0.0006 0.0292 0.0207 0.0676 0.0279 -0.0122 -0.0054 -0.0060 0.0030 24 FE1 3d2+ -0.0267 0.0107 -0.1561 -0.1251 -0.3800 -0.1742 0.0923 0.0270 0.0337 -0.0339 25 FE1 3d2+ -0.2295 0.0126 0.0095 -0.2146 2.5757 1.0372 -0.7756 -0.2712 -0.1890 0.2720 26 FE1 4f0 0.0337 -0.0175 0.0471 -0.0373 -0.0012 0.0052 0.0166 -0.0162 -0.0160 -0.0153 27 FE1 4f1+ -0.0014 0.0038 -0.0325 -0.0402 -0.0081 0.0068 -0.0113 0.0042 0.0035 0.0061 28 FE1 4f2+ 0.0101 0.0036 0.0506 0.0602 -0.0035 -0.0091 0.0153 -0.0026 -0.0041 -0.0003 29 FE1 4f3+ 0.0598 -0.0275 0.0612 -0.0448 0.0032 -0.0112 -0.0191 0.0199 0.0162 -0.0028 30 FE2 1s -0.0297 -0.0014 0.0505 -0.0366 0.0035 -0.0153 -0.0030 0.0423 -0.0206 -0.0083 31 FE2 1s -0.1874 -0.0082 0.3207 -0.2345 0.0303 -0.1101 -0.0088 0.3799 -0.1849 0.0345 32 FE2 1s 0.3172 0.0188 -0.5765 0.4279 -0.0169 0.1767 0.0623 -0.5779 0.3665 -0.0354 33 FE2 1s -0.8577 0.3220 -0.2768 0.0205 0.3799 0.0672 1.7170 0.9218 -1.4951 -0.2849 34 FE2 1s 3.7654 -0.6902 0.1289 0.6390 -2.8734 2.7332 -6.5665 -15.6549 0.6486 -0.3919 35 FE2 1s -0.1598 0.0533 -0.0066 0.0499 -0.1650 0.1923 -0.1289 -0.7129 -0.7859 0.2540 36 FE2 2px 0.0033 0.0081 0.0001 -0.0032 0.0041 -0.0080 -0.0008 -0.0029 0.0013 0.0010 37 FE2 2px -0.0691 -0.1832 -0.0023 0.0508 -0.0412 0.0396 0.0090 0.0107 -0.0034 0.0004 38 FE2 2px 0.1422 0.4109 0.0089 -0.1100 0.0965 -0.0860 -0.0204 -0.0277 0.0100 0.0017 39 FE2 2px -0.5214 -1.7586 0.3295 0.9416 -0.5648 0.1858 0.2962 0.1391 -0.0984 -0.0168 40 FE2 2px -0.2227 -0.4196 0.0116 0.1673 -0.4689 -0.2087 0.2012 0.0424 0.0184 -0.0448 41 FE2 2pz 0.0000 -0.0001 -0.0024 0.0014 0.0044 -0.0026 0.0094 0.0312 0.0298 0.0631 42 FE2 2pz -0.0280 -0.0107 0.0969 -0.0627 -0.0424 0.0070 -0.0738 -0.1002 -0.0778 -0.0408 43 FE2 2pz 0.0754 0.0303 -0.2692 0.1815 0.1047 -0.0045 0.2011 0.2339 0.2278 0.1522 44 FE2 2pz -1.2761 0.1653 0.8312 -0.6394 -0.6460 0.2389 -0.3710 -1.8185 -2.6898 -0.9207 45 FE2 2pz 0.3761 -0.0655 0.2856 -0.0413 -0.8118 0.6040 -1.7147 -3.3894 -1.2595 1.1862 46 FE2 3d0 0.0229 -0.0104 0.0150 -0.0093 0.0072 -0.0207 -0.0170 0.0374 -0.0481 -0.0098 47 FE2 3d0 -0.2095 0.0817 -0.0939 0.0632 -0.0544 0.1285 0.1047 -0.2473 0.2226 0.0608 48 FE2 3d0 -0.2273 -0.1909 0.7429 -0.6309 0.0371 -0.9881 -0.4682 1.9282 -4.2334 -0.6860 49 FE2 3d1+ -0.0141 -0.0196 -0.0057 -0.0009 0.0141 -0.0304 0.0046 -0.0087 -0.0036 0.0034 50 FE2 3d1+ 0.0760 0.0768 0.0486 0.0347 -0.1000 0.1300 -0.0056 0.0402 0.0176 -0.0223 51 FE2 3d1+ -0.6412 -1.8514 0.0905 0.5460 0.8576 -1.1147 0.2779 -0.4574 -0.0560 0.1092 52 FE2 3d2+ 0.0078 0.0229 0.0136 0.0123 -0.0202 0.0718 -0.0125 0.0261 -0.0057 -0.0042 53 FE2 3d2+ -0.0382 -0.1193 -0.0583 -0.0501 0.1095 -0.4114 0.0767 -0.1474 0.0308 0.0202 54 FE2 3d2+ 0.1898 0.0081 0.2211 0.3688 -1.1680 2.4350 -0.3843 0.8692 -0.1302 -0.1598 55 FE2 4f0 -0.0165 0.0103 -0.0383 0.0293 -0.0003 -0.0001 0.0007 0.0022 -0.0282 0.0095 56 FE2 4f1+ -0.0062 -0.0315 -0.0004 0.0079 0.0024 0.0040 -0.0001 -0.0005 -0.0022 0.0016 57 FE2 4f2+ -0.0121 -0.0523 -0.0098 0.0020 -0.0107 0.0016 0.0006 0.0025 0.0004 -0.0020 58 FE2 4f3+ -0.0082 -0.0090 0.0540 -0.0391 -0.0120 -0.0073 -0.0299 -0.0032 -0.0143 -0.0045 59 H1 1s -0.1533 -0.0004 -0.1627 0.0428 0.1310 0.4102 0.1265 -0.0373 0.0204 0.0458 60 H1 1s -0.2887 -0.2324 -0.1595 -0.1151 -0.2967 -0.2686 0.0942 -0.0093 0.0579 0.2935 61 H23 1s -0.3238 0.2040 -0.2480 0.2033 -0.1067 -0.1026 0.6163 -0.2410 0.1434 -0.0813 62 H23 1s -0.0692 0.1505 0.3062 0.1989 0.0430 0.2677 -0.1595 0.1318 -0.1191 1.2168 63 O1 1s 0.0758 0.7562 -0.1142 0.9986 0.0921 -0.4148 0.1287 -0.0445 -0.0357 -0.1195 64 O1 1s 0.1145 1.7992 -0.1686 2.3547 0.2437 -0.8283 0.5227 -0.2004 -0.0663 -0.2371 65 O1 2px -0.0962 0.0184 -0.1434 0.0952 0.0286 0.1018 0.0791 -0.0174 -0.0028 0.0400 66 O1 2px 0.5387 -0.2463 0.7042 -0.6782 -0.1514 -0.5127 -0.4969 0.1106 -0.0008 -0.2605 67 O1 2px 0.5610 0.3449 0.1625 0.3679 0.2449 -0.2416 -0.0552 -0.0373 -0.1502 -0.6598 68 O1 2pz 0.1496 0.0818 -0.1001 -0.0793 0.0232 0.0489 -0.0100 -0.0310 0.0593 0.0159 69 O1 2pz -0.6722 -0.3843 0.4466 0.4820 -0.1543 -0.1599 0.0709 0.1537 -0.2788 -0.0735 70 O1 2pz 1.7357 -0.1307 -0.2019 0.5886 -2.2722 1.6776 -1.4817 -2.3919 2.7862 0.0532 71 O1 3d0 0.0124 -0.0132 0.0781 -0.0579 -0.0407 -0.0553 -0.0059 0.0146 0.0036 0.0042 72 O1 3d1+ 0.0954 0.0406 -0.0486 -0.0891 0.0408 -0.0371 -0.0161 0.0332 0.0450 0.0004 73 O1 3d2+ -0.0028 -0.0104 -0.0170 -0.0089 -0.0554 -0.1003 -0.0069 0.0175 -0.0013 0.0274 74 O23 1s -0.4273 -0.2560 -1.8796 0.5353 0.1366 0.3157 -0.3495 0.1817 -0.0543 -0.2645 75 O23 1s -1.1842 -0.5933 -4.3768 1.1068 0.2485 0.8709 -0.4051 0.2371 -0.0258 -0.6249 76 O23 2px 0.1257 -0.1000 0.0729 -0.1496 -0.0101 0.0746 -0.1405 0.0657 -0.0074 -0.0550 77 O23 2px -0.6179 0.5138 -0.5288 0.7988 0.1409 0.0029 0.6805 -0.2762 0.0347 0.3402 78 O23 2px 0.3178 0.9151 1.1766 0.7921 1.1837 2.9856 -0.6823 0.5474 -0.2796 0.9112 79 O23 2py 0.0908 -0.0582 0.2513 -0.1671 0.0148 -0.0549 -0.1698 0.0333 -0.0187 -0.0303 80 O23 2py -0.7699 0.2767 -1.5930 0.8513 -0.1593 0.1796 1.0308 -0.2587 0.1223 0.3179 81 O23 2py -0.7233 -0.1329 0.1017 -0.3712 -0.9175 -1.6846 0.8550 -0.3896 0.2740 1.7706 82 O23 2pz 0.3651 -0.1957 0.0126 0.1492 0.0224 -0.0071 0.0443 -0.1068 0.1077 0.0353 83 O23 2pz -1.4409 0.8728 -0.1903 -0.6464 -0.0571 0.0211 -0.2173 0.4289 -0.4889 -0.1526 84 O23 2pz 3.7814 -0.8993 -0.3232 0.5038 1.2324 0.1644 -3.3649 -7.0291 5.5986 0.8319 85 O23 3d2- 0.0309 0.1155 0.1211 0.1146 0.0823 0.1178 -0.0688 0.0493 -0.0370 0.0612 86 O23 3d1- -0.0803 0.1293 -0.0667 -0.0842 -0.0984 0.0582 0.0011 -0.0567 -0.0671 -0.0120 87 O23 3d0 -0.0211 -0.0455 0.1678 -0.1123 0.0103 0.0360 -0.0394 0.0337 -0.0034 0.0201 88 O23 3d1+ -0.1043 -0.0540 0.0162 0.0379 0.1642 -0.0814 -0.0044 -0.1107 -0.0496 0.0161 89 O23 3d2+ 0.0739 0.1915 0.1752 0.1587 0.0600 0.0800 0.0272 -0.0112 -0.0096 -0.0283 90 N12 1s -0.0183 -0.0212 0.0641 0.0106 0.0205 -0.0457 0.0610 0.1634 0.1182 -0.6531 91 N12 2px -0.0441 0.0134 0.2835 0.5554 -0.4303 -0.2710 0.0181 0.0464 0.0306 0.0015 92 N12 2px 0.3469 0.0479 -0.0179 0.0404 -1.1542 -0.4685 -0.4046 -0.1623 0.3524 -0.0917 93 N12 2py -0.3928 0.0602 -0.1535 0.0530 0.3069 -0.0213 -0.2914 0.0328 0.0364 -0.0997 94 N12 2py -0.0336 -0.0638 0.0201 -0.0524 0.8681 0.2529 -1.2394 -0.5913 0.3282 0.2289 95 N12 2pz 0.3532 -0.0530 0.0287 -0.3214 -0.0428 0.1344 0.5198 0.0482 -0.1754 -0.1955 96 N12 2pz 0.4636 0.0346 -0.4180 -0.4924 -0.4593 0.4569 0.8047 -0.4884 -0.4176 0.7579 97 N3 1s -0.0087 0.0127 -0.0216 -0.0505 -0.0065 0.0134 -0.0013 0.0752 0.0583 -0.2849 98 N3 2px 0.0319 -0.0906 0.1660 -0.0963 0.2804 -0.0425 0.2241 0.0353 0.0406 -0.1835 99 N3 2px -0.1596 -0.0371 -0.0149 -0.1327 0.4956 0.0719 0.4234 0.1857 -0.2188 0.3057 100 N3 2pz -0.0227 -0.0190 0.0050 -0.0986 0.1030 0.0364 0.0672 0.1024 0.0082 -0.2027 101 N3 2pz 0.0319 -0.1548 0.2684 0.3345 0.4298 -0.0484 0.5155 -0.5391 -0.3157 0.6002 102 N45 1s 0.0361 0.0226 0.0261 -0.0386 -0.0415 -0.0080 -0.0798 -0.2171 -0.0796 -0.4443 103 N45 2px 0.2143 0.5577 -0.1247 -0.0725 0.2299 -0.3842 0.0147 -0.0895 -0.0709 0.0090 104 N45 2px -0.0416 -0.0156 -0.0625 -0.0963 0.5294 -1.0434 0.1922 0.2997 -0.3971 0.0120 105 N45 2py 0.3177 -0.0897 -0.2045 0.1481 -0.1483 0.1393 -0.0477 0.1639 -0.0543 -0.0867 106 N45 2py 0.2786 -0.0637 0.0617 0.0446 -0.3578 0.5698 -0.0713 1.2061 -0.8193 0.0243 107 N45 2pz 0.3829 0.1945 -0.2846 0.1031 0.0011 -0.0485 -0.0076 0.3679 -0.2794 0.0790 108 N45 2pz 0.8892 0.3171 -0.0923 -0.0651 -0.3009 -0.0711 -0.5066 -0.1239 -0.6346 -0.6021 109 N6 1s -0.0042 -0.0404 0.0224 0.0080 -0.0172 0.0345 -0.0357 -0.1123 -0.0303 -0.2524 110 N6 2px -0.1255 0.2910 0.1021 -0.1524 -0.1115 0.0183 0.0353 -0.0106 0.0684 0.0133 111 N6 2px -0.0866 0.0503 -0.0062 0.0663 -0.2995 0.5008 -0.0782 -0.4048 0.3884 -0.0080 112 N6 2pz 0.1436 -0.2872 -0.1014 0.1624 0.1510 -0.1168 -0.0036 0.0885 -0.1604 0.0802 113 N6 2pz 0.2450 -0.6343 -0.0226 0.1605 0.3024 -0.3062 -0.2331 -0.1642 -0.3406 -0.3096 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0001 0.0004 -0.0006 0.0077 -0.0104 0.0027 0.0054 0.0017 -0.0046 -0.0142 2 FE1 1s 0.0336 -0.0237 -0.0207 -0.1430 0.0081 0.0042 -0.0308 -0.0183 0.0359 0.0508 3 FE1 1s -0.0626 0.0448 0.0410 0.2712 -0.0079 -0.0190 0.0793 0.0448 -0.0820 -0.1274 4 FE1 1s 0.1654 -0.0687 -0.1197 -0.4138 -0.6361 0.3344 -0.6493 -0.2204 0.8206 0.5446 5 FE1 1s -1.1764 0.2831 0.6185 5.9163 1.0037 1.4938 -0.7369 -0.7896 -4.6285 -1.4413 6 FE1 1s 0.0059 -0.1052 -0.0334 -0.0236 0.4914 0.0210 -0.0482 -0.1442 -0.2385 0.0881 7 FE1 2px -0.0220 0.0154 -0.0208 -0.0077 0.0066 0.0484 0.0166 -0.0344 0.0008 -0.0934 8 FE1 2px -0.0006 -0.0039 0.0126 0.0014 -0.0016 0.0013 0.0017 -0.0035 -0.0011 -0.0231 9 FE1 2px -0.0175 0.0201 -0.0606 -0.0128 0.0134 0.0562 0.0246 -0.0376 0.0088 -0.0612 10 FE1 2px -0.2126 -0.1541 0.6593 0.0804 -0.1136 0.0048 -0.1375 0.2379 -0.0920 0.3184 11 FE1 2px 0.5097 -0.1278 -0.2756 0.0594 0.0284 -0.2472 -0.0144 0.0842 0.1449 0.0930 12 FE1 2pz -0.0079 0.0009 -0.0020 0.0331 -0.0544 0.0217 -0.0025 -0.0099 -0.0478 -0.0004 13 FE1 2pz 0.0043 0.0061 -0.0002 0.0056 -0.0009 -0.0075 0.0129 0.0007 -0.0119 -0.0032 14 FE1 2pz -0.0203 -0.0169 0.0007 0.0178 -0.0592 0.0509 -0.0485 -0.0157 -0.0275 0.0090 15 FE1 2pz 0.2435 0.2426 -0.1019 -0.2247 0.5999 -0.4509 0.5534 0.0589 -0.2015 0.1052 16 FE1 2pz 0.0114 0.2501 -0.0191 -0.4445 -1.1413 -0.3574 0.6329 0.5050 0.6266 -0.2314 17 FE1 3d0 -0.0004 0.0012 0.0031 0.0100 -0.0042 -0.0024 -0.0019 0.0024 0.0062 -0.0008 18 FE1 3d0 -0.0017 -0.0007 -0.0152 -0.0398 0.0217 0.0395 -0.0212 -0.0262 -0.0592 0.0194 19 FE1 3d0 0.1276 -0.4310 0.0452 -0.4889 -0.3218 -1.0691 0.9769 0.5649 1.7452 -0.4442 20 FE1 3d1+ 0.0207 -0.0068 -0.0090 0.0002 0.0017 0.0017 0.0046 0.0029 0.0016 0.0059 21 FE1 3d1+ -0.1468 0.0396 0.0484 0.0002 -0.0137 0.0004 -0.0547 -0.0511 -0.0224 -0.0710 22 FE1 3d1+ 0.2551 -0.3812 -0.4134 -0.0355 0.1799 0.4213 0.0008 0.9700 0.0101 -0.5257 23 FE1 3d2+ -0.0148 0.0115 0.0004 -0.0066 0.0029 0.0075 -0.0007 -0.0010 -0.0010 -0.0078 24 FE1 3d2+ 0.1072 -0.0523 -0.0124 0.0326 -0.0145 -0.0446 0.0419 -0.0238 0.0198 0.0798 25 FE1 3d2+ -0.3317 -0.0350 0.2938 -0.0631 0.0923 -0.1865 -0.6215 1.3526 -0.1697 -0.2478 26 FE1 4f0 -0.0021 0.0015 -0.0003 0.0044 -0.0082 0.0081 -0.0056 -0.0016 -0.0051 -0.0012 27 FE1 4f1+ -0.0152 -0.0102 0.0175 0.0047 -0.0022 -0.0019 -0.0059 0.0101 -0.0016 -0.0076 28 FE1 4f2+ 0.0004 -0.0087 -0.0069 0.0013 0.0012 0.0037 0.0083 0.0042 0.0028 0.0023 29 FE1 4f3+ -0.0009 -0.0034 0.0010 0.0007 0.0013 -0.0019 0.0026 0.0029 0.0041 -0.0039 30 FE2 1s -0.0014 0.0017 -0.0002 0.0017 -0.0194 0.0015 0.0048 0.0050 -0.0003 -0.0016 31 FE2 1s 0.0003 0.0047 0.0135 0.0886 0.0494 0.0226 -0.0445 -0.0185 -0.0082 0.0008 32 FE2 1s 0.0005 -0.0113 -0.0267 -0.1757 -0.0906 -0.0541 0.1048 0.0421 0.0074 -0.0071 33 FE2 1s -0.1179 0.1728 0.0486 0.8128 -0.2185 0.8615 -1.0078 -0.4140 -0.7710 0.2107 34 FE2 1s 0.8540 -0.0964 -0.5037 -4.9710 -2.7734 -1.3228 1.0378 1.1116 4.1092 0.7377 35 FE2 1s 0.1156 0.0607 0.0074 -0.3185 0.0691 -0.1608 0.0457 0.0932 0.4159 0.0831 36 FE2 2px -0.0184 0.0254 -0.0037 -0.0113 0.0068 0.0297 0.0201 0.0123 -0.0010 0.0458 37 FE2 2px 0.0002 -0.0101 -0.0079 0.0025 0.0002 0.0033 0.0051 0.0013 -0.0011 0.0140 38 FE2 2px -0.0207 0.0480 0.0247 -0.0184 0.0072 0.0300 0.0136 0.0134 0.0033 0.0245 39 FE2 2px -0.0058 -0.3402 -0.3220 0.1226 -0.0218 0.0550 0.1967 -0.0965 0.0374 -0.0956 40 FE2 2px 0.1695 0.1816 0.3105 -0.0636 0.0271 0.1075 -0.0073 -0.1973 -0.1270 -0.0345 41 FE2 2pz 0.0046 -0.0059 -0.0017 -0.0217 0.0687 -0.0106 0.0015 -0.0176 -0.0425 0.0194 42 FE2 2pz -0.0005 0.0025 0.0014 0.0069 0.0088 0.0048 -0.0093 -0.0048 -0.0023 0.0087 43 FE2 2pz 0.0044 -0.0130 -0.0064 -0.0425 0.0572 -0.0272 0.0328 -0.0084 -0.0559 -0.0003 44 FE2 2pz -0.0272 0.2444 -0.0010 0.3201 -0.5439 0.4141 -0.3709 -0.0199 -0.1390 0.0671 45 FE2 2pz 0.4250 0.0097 -0.0917 -1.4228 0.1837 -0.2339 -0.3183 0.0549 1.5165 0.5974 46 FE2 3d0 0.0011 0.0001 -0.0010 -0.0049 -0.0092 0.0025 -0.0002 -0.0004 -0.0077 0.0003 47 FE2 3d0 -0.0008 0.0026 0.0041 0.0174 0.0393 -0.0148 -0.0039 0.0027 0.0862 0.0074 48 FE2 3d0 -0.1279 0.2721 0.0026 0.6677 0.1364 0.1961 0.2670 -0.1008 -2.5813 -0.3178 49 FE2 3d1+ -0.0156 -0.0020 -0.0152 0.0002 0.0011 -0.0008 -0.0015 0.0050 -0.0019 0.0002 50 FE2 3d1+ 0.0985 -0.0067 0.0844 0.0049 -0.0113 -0.0034 0.0187 -0.0612 0.0127 0.0086 51 FE2 3d1+ -0.0129 0.2151 -0.6957 -0.1748 0.2262 0.4588 0.0098 0.8542 0.0633 -0.5193 52 FE2 3d2+ -0.0120 0.0072 -0.0115 0.0017 -0.0012 -0.0016 0.0014 -0.0007 -0.0020 0.0055 53 FE2 3d2+ 0.0770 -0.0320 0.0606 -0.0147 0.0102 0.0312 0.0077 0.0172 0.0165 -0.0379 54 FE2 3d2+ -0.2667 -0.2843 -0.1256 0.2985 -0.2562 -0.8712 -0.3143 -0.9735 -0.1889 0.3363 55 FE2 4f0 0.0013 0.0014 0.0010 0.0003 0.0043 -0.0013 0.0005 -0.0002 -0.0020 -0.0001 56 FE2 4f1+ -0.0068 -0.0137 -0.0037 0.0050 -0.0017 -0.0060 0.0018 -0.0056 -0.0001 0.0042 57 FE2 4f2+ 0.0062 0.0081 -0.0106 -0.0017 0.0020 0.0007 -0.0029 0.0064 0.0001 -0.0010 58 FE2 4f3+ 0.0002 -0.0004 -0.0003 -0.0022 0.0013 -0.0031 0.0048 0.0005 -0.0077 -0.0014 59 H1 1s -0.4362 -0.0298 0.0337 0.0781 -0.1247 0.3078 0.1111 -0.0649 0.0374 0.0815 60 H1 1s 1.8153 0.1919 -0.1906 -0.4087 0.6819 -1.6269 -0.7291 0.3134 -0.1721 -0.5022 61 H23 1s 0.3877 0.0683 -0.0144 0.1206 -0.2488 -0.0182 -0.4626 -0.0137 -0.0767 -0.0618 62 H23 1s -1.5686 -0.2722 0.0720 -0.6838 1.3517 0.2312 2.4309 0.0260 0.6104 0.4692 63 O1 1s -0.0019 -0.0095 -0.0096 -0.0002 0.0055 0.1063 0.2862 -0.0096 -0.0443 -0.0829 64 O1 1s -0.2367 -0.0709 -0.0011 0.0453 -0.0592 0.5720 0.8781 -0.1106 -0.0362 -0.1585 65 O1 2px -0.0357 -0.0017 -0.0039 -0.0027 0.0082 -0.0171 0.0057 0.0053 -0.0079 -0.0129 66 O1 2px 0.0481 -0.0324 0.0436 0.0535 -0.1217 0.2004 0.0135 -0.0456 0.0545 0.1249 67 O1 2px -1.9984 -0.2542 0.1770 0.4614 -0.7692 1.7793 1.1527 -0.2679 0.0779 0.3580 68 O1 2pz -0.0113 0.0038 0.0181 -0.0191 -0.0015 0.0057 -0.0026 0.0255 -0.0109 0.0300 69 O1 2pz 0.0482 -0.0234 -0.1176 0.1370 0.0199 -0.0369 0.0340 -0.1609 0.1312 -0.2485 70 O1 2pz 0.0567 -0.2460 -0.1265 -1.2158 -0.5235 -0.6385 0.4726 -0.2514 1.3327 1.1102 71 O1 3d0 -0.0159 0.0332 -0.0162 -0.0155 0.0101 0.0327 0.0197 -0.0123 0.0062 -0.0012 72 O1 3d1+ 0.0106 -0.0067 -0.0021 0.0003 0.0008 -0.0106 -0.0036 -0.0069 -0.0033 0.0053 73 O1 3d2+ -0.0006 0.0198 -0.0076 -0.0140 0.0229 -0.0063 0.0045 -0.0009 0.0002 -0.0033 74 O23 1s -0.0140 0.0162 0.0110 0.0827 -0.0640 -0.3572 0.0991 0.1319 -0.2366 -0.0991 75 O23 1s 0.1638 0.1075 0.0179 0.2966 -0.3423 -0.9663 -0.2032 0.3518 -0.6573 -0.2931 76 O23 2px 0.0231 0.0284 -0.0146 0.0017 -0.0102 -0.0065 -0.0230 -0.0033 -0.0009 0.0065 77 O23 2px -0.1347 -0.1888 0.0935 -0.0097 0.1181 -0.0221 0.2082 0.0386 0.0228 -0.0034 78 O23 2px -1.3282 -0.0463 -0.0347 -0.3784 0.6601 -0.0181 0.7836 0.1228 0.2984 0.4887 79 O23 2py -0.0580 -0.0330 0.0100 0.0085 -0.0115 0.0195 -0.0355 -0.0019 0.0075 -0.0035 80 O23 2py 0.1723 0.1489 -0.0430 -0.0983 0.1920 -0.0927 0.3650 0.0075 0.0137 0.0689 81 O23 2py -1.1510 -0.3476 0.0857 -0.7675 1.3845 0.7992 2.1235 -0.2473 0.9979 0.5503 82 O23 2pz 0.0131 -0.0123 -0.0269 -0.0444 0.0006 0.0097 -0.0083 -0.0305 -0.0130 -0.0186 83 O23 2pz -0.0643 0.0688 0.1885 0.2986 0.0155 -0.0774 0.0472 0.2303 0.1724 0.1219 84 O23 2pz 0.6106 -0.5625 -0.2702 -2.9802 -0.6074 -0.7181 0.3056 0.9531 3.0944 -0.4317 85 O23 3d2- -0.0068 -0.0381 0.0108 -0.0094 0.0375 -0.0168 0.0202 0.0038 0.0042 0.0042 86 O23 3d1- 0.0145 -0.0014 -0.0028 0.0089 -0.0118 -0.0316 0.0064 -0.0327 0.0155 0.0159 87 O23 3d0 0.0183 -0.0404 0.0161 0.0057 0.0023 -0.0293 -0.0276 0.0091 -0.0053 0.0021 88 O23 3d1+ 0.0040 0.0094 -0.0004 -0.0167 0.0104 0.0257 -0.0085 0.0593 0.0036 -0.0251 89 O23 3d2+ -0.0312 -0.0190 0.0036 0.0140 -0.0245 0.0151 -0.0018 0.0002 -0.0044 -0.0063 90 N12 1s -0.5660 0.0928 0.3237 -0.9302 0.1634 -0.1815 -0.4607 -0.1051 0.0219 0.0937 91 N12 2px -0.0939 -0.1997 0.1380 0.0578 -0.0461 -0.0613 -0.1750 0.4704 -0.1375 0.4958 92 N12 2px 0.1901 0.3839 -0.1741 -0.2871 0.0373 -0.1175 0.4732 -1.3605 0.5281 -1.0598 93 N12 2py 0.0618 0.2633 -0.1249 -0.2006 0.0191 0.1449 -0.1252 -0.4533 -0.0806 0.1008 94 N12 2py -0.2125 -0.5127 0.3085 -0.0291 0.0401 -0.4958 0.3106 1.4024 0.5205 -0.2715 95 N12 2pz -0.1425 -0.1881 0.1386 -0.0710 0.1079 -0.2623 0.2366 0.2528 0.2086 -0.4401 96 N12 2pz 0.1314 0.4157 -0.1837 -0.3023 -0.0075 0.7639 -0.9295 -0.9161 -0.7186 1.3831 97 N3 1s 0.3775 -0.6904 -0.3146 -0.2395 0.0554 0.4203 0.0351 0.0504 -0.0092 0.0163 98 N3 2px 0.1621 0.1606 -0.0995 0.0274 -0.0108 -0.2411 0.2460 -0.0342 0.1230 0.2936 99 N3 2px -0.4278 -0.1876 0.2950 0.1126 -0.0024 0.6417 -0.7088 0.1662 -0.5211 -0.6553 100 N3 2pz 0.1151 -0.0455 -0.0988 -0.0130 -0.0004 -0.0571 0.1641 -0.0157 0.0471 0.1229 101 N3 2pz 0.0324 -0.0838 -0.0294 -0.2209 0.1670 0.3911 -0.5401 0.0946 -0.1861 -0.1650 102 N45 1s -0.4220 0.0562 -0.6325 0.6282 0.8005 -0.0140 -0.4108 0.0295 0.1053 -0.0088 103 N45 2px -0.0805 -0.3200 0.1166 0.1643 -0.0607 -0.2400 -0.1647 -0.3873 0.1691 -0.1259 104 N45 2px 0.1301 0.6116 -0.3900 -0.2169 0.3192 0.6786 0.3404 1.1616 -0.6131 0.1321 105 N45 2py 0.0842 0.3386 -0.1521 -0.0099 0.1390 0.2592 -0.1265 0.2827 0.3061 -0.0115 106 N45 2py -0.2955 -0.5875 0.1948 0.3633 -0.1241 -0.6583 0.1811 -0.9294 -1.1829 0.0707 107 N45 2pz 0.1667 0.2013 0.0756 -0.0657 -0.2005 0.2087 -0.2150 0.0844 0.5242 -0.0712 108 N45 2pz -0.2364 -0.2626 0.0275 0.0510 0.0245 -0.4855 0.7150 -0.2576 -1.8840 0.0804 109 N6 1s 0.3293 -0.0258 0.7468 0.2542 0.3789 0.2378 0.0481 -0.1515 0.0423 0.0670 110 N6 2px 0.0218 0.1309 -0.1114 -0.0945 -0.0150 -0.0044 0.0387 0.0692 -0.1406 -0.1488 111 N6 2px -0.1128 -0.2695 0.0024 0.0679 -0.1181 -0.1278 -0.1136 -0.1515 0.5799 0.3732 112 N6 2pz -0.1179 -0.1942 -0.0433 0.0757 -0.1492 -0.0589 -0.1121 -0.0957 0.2322 0.1839 113 N6 2pz 0.1020 0.3307 -0.1498 -0.1895 0.1551 0.1388 0.3695 0.3944 -0.8506 -0.5571 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0017 -0.0492 -0.0056 0.0010 -0.0072 -0.0108 -0.0088 0.0198 -0.1970 0.8725 2 FE1 1s 0.0044 0.0535 -0.0057 -0.0077 -0.0400 0.0032 -0.0153 0.0162 -0.1912 0.8903 3 FE1 1s -0.0081 -0.1733 0.0042 0.0175 0.0728 -0.0163 0.0128 -0.0055 0.1137 -0.5531 4 FE1 1s -0.1649 1.5548 -0.0219 -0.0943 -0.2575 0.0463 0.0307 -0.1230 0.2810 0.4894 5 FE1 1s -0.4104 -0.2129 0.7892 0.2205 -1.1982 -0.3276 0.6526 1.0408 -8.4246 0.2835 6 FE1 1s 0.0336 -0.0058 0.1219 0.0455 -0.0725 -0.0548 0.1664 0.0842 -0.7846 0.0844 7 FE1 2px -0.0053 -0.0188 -0.5577 0.0177 -0.0440 0.7920 0.7622 0.1558 0.0240 0.0017 8 FE1 2px 0.0036 -0.0088 -0.3772 0.0108 -0.0297 0.5465 0.5273 0.1197 0.0190 0.0013 9 FE1 2px -0.0198 0.0007 0.2171 -0.0024 0.0162 -0.3276 -0.3180 -0.0993 -0.0153 -0.0008 10 FE1 2px 0.1576 -0.1270 0.5159 -0.0095 -0.0218 0.4350 0.5385 0.2705 0.0948 -0.0033 11 FE1 2px -0.0768 0.4138 -1.0307 0.4832 0.0651 -0.5411 -0.6622 3.2940 0.1412 -0.0419 12 FE1 2pz -0.0010 0.0239 -0.0432 0.2239 1.1406 -0.2814 0.3292 -0.0531 0.0692 -0.0075 13 FE1 2pz 0.0002 0.0051 -0.0301 0.1540 0.7890 -0.1971 0.2308 -0.0397 0.0553 -0.0124 14 FE1 2pz -0.0023 0.0201 0.0190 -0.0931 -0.4844 0.1207 -0.1425 0.0302 -0.0504 0.0245 15 FE1 2pz 0.1357 -0.3482 0.0108 0.1526 0.7563 0.0559 0.0134 -0.0606 0.1970 -0.0556 16 FE1 2pz 0.0877 -0.9589 -0.3770 -0.1441 0.1738 0.1109 -0.4727 -0.2948 3.8821 -0.2419 17 FE1 3d0 -0.0016 0.0032 0.0009 0.0008 0.0042 0.0010 0.0005 -0.0010 0.0006 0.0014 18 FE1 3d0 0.0177 -0.0543 -0.0088 -0.0069 -0.0317 -0.0302 0.0179 0.0118 -0.0100 -0.0240 19 FE1 3d0 -0.3582 1.1940 -0.0007 -0.0848 -0.2016 0.1369 -0.0516 -0.2458 0.2279 0.0518 20 FE1 3d1+ 0.0026 0.0036 -0.0029 -0.0030 0.0010 -0.0016 -0.0023 0.0043 0.0002 0.0001 21 FE1 3d1+ -0.0376 -0.0394 0.0011 0.0209 -0.0067 0.0078 0.0103 -0.0299 -0.0040 -0.0013 22 FE1 3d1+ 0.3248 0.0688 0.0749 0.0009 -0.0012 -0.0450 -0.0479 -0.5961 -0.0402 0.0069 23 FE1 3d2+ 0.0030 -0.0019 -0.0008 -0.0010 0.0003 0.0004 0.0003 -0.0038 -0.0011 0.0000 24 FE1 3d2+ -0.0206 0.0214 0.0128 -0.0027 -0.0010 -0.0010 -0.0003 0.0139 0.0084 0.0006 25 FE1 3d2+ 0.4696 0.1112 -0.4140 0.1127 0.0463 -0.0892 -0.1322 0.8235 -0.0343 -0.0111 26 FE1 4f0 -0.0003 0.0014 0.0002 0.0014 0.0050 0.0024 -0.0032 0.0007 0.0017 0.0052 27 FE1 4f1+ -0.0012 -0.0017 0.0041 -0.0020 0.0002 0.0007 0.0010 -0.0002 -0.0002 -0.0001 28 FE1 4f2+ 0.0007 0.0032 -0.0002 0.0025 -0.0002 -0.0014 -0.0015 0.0032 0.0003 0.0000 29 FE1 4f3+ -0.0007 -0.0017 -0.0008 -0.0007 -0.0030 0.0004 -0.0016 0.0003 0.0019 0.0026 30 FE2 1s 0.0052 -0.0422 -0.0072 0.0011 0.0081 0.0013 -0.0113 0.0172 0.1500 1.4799 31 FE2 1s -0.0148 0.0363 0.0037 0.0063 0.0205 0.0312 -0.0318 0.0127 0.1433 1.5260 32 FE2 1s 0.0360 -0.1223 -0.0162 -0.0125 -0.0386 -0.0594 0.0471 -0.0017 -0.0829 -0.9628 33 FE2 1s -0.1495 1.0985 0.1177 0.0762 0.1611 0.1398 -0.0376 0.0400 -0.3716 0.8589 34 FE2 1s 0.1736 0.4836 -0.7797 -0.2277 1.0398 0.5639 -0.9838 -0.9447 8.6663 -0.7534 35 FE2 1s 0.0492 -0.1654 -0.0782 -0.0443 0.1061 0.0073 -0.0475 -0.1811 0.5884 -0.0239 36 FE2 2px -0.0867 -0.0146 -0.2294 1.1572 -0.2519 -0.0858 -0.0625 -0.2848 0.0032 0.0014 37 FE2 2px -0.0242 -0.0043 -0.1602 0.7912 -0.1732 -0.0621 -0.0469 -0.2145 0.0022 0.0012 38 FE2 2px -0.0571 -0.0095 0.1046 -0.4615 0.1028 0.0454 0.0387 0.1640 -0.0008 -0.0012 39 FE2 2px 0.5072 0.0675 0.4558 0.3794 -0.1181 0.0090 0.0870 -0.6171 0.0434 0.0098 40 FE2 2px -0.1143 -0.0228 -2.2596 -0.9739 0.1453 -0.4168 -0.8136 -2.3858 -0.3891 0.0215 41 FE2 2pz 0.0137 -0.0168 0.1037 0.1285 0.4151 0.8521 -0.7869 -0.0118 0.0554 0.0063 42 FE2 2pz 0.0049 -0.0011 0.0709 0.0883 0.2857 0.5943 -0.5499 -0.0091 0.0466 0.0168 43 FE2 2pz 0.0051 -0.0224 -0.0421 -0.0538 -0.1775 -0.3712 0.3442 0.0085 -0.0477 -0.0422 44 FE2 2pz -0.0017 0.2348 0.0640 0.1307 0.5164 0.4538 -0.3978 -0.0169 0.1926 0.2319 45 FE2 2pz -0.0066 0.7189 -0.3046 -0.1461 0.3188 0.0010 -0.1452 -0.4888 4.0281 -0.0734 46 FE2 3d0 0.0000 0.0025 -0.0006 -0.0007 -0.0026 -0.0029 0.0021 0.0006 -0.0013 -0.0033 47 FE2 3d0 0.0034 -0.0407 -0.0025 0.0081 0.0435 0.0064 -0.0032 -0.0042 0.0054 0.0039 48 FE2 3d0 -0.0515 0.5418 0.1534 0.0654 0.0475 0.1354 -0.0985 0.0720 -0.0244 0.2102 49 FE2 3d1+ -0.0044 -0.0004 0.0008 0.0010 -0.0002 0.0025 0.0029 0.0012 0.0000 0.0000 50 FE2 3d1+ 0.0308 0.0022 0.0072 -0.0135 0.0017 -0.0149 -0.0159 -0.0191 0.0005 0.0000 51 FE2 3d1+ 0.3435 0.1730 -0.4502 -0.0572 0.0201 -0.1793 -0.2614 -0.5317 -0.0684 0.0055 52 FE2 3d2+ -0.0018 -0.0004 0.0026 0.0016 -0.0004 0.0004 0.0006 0.0028 -0.0005 0.0000 53 FE2 3d2+ 0.0112 0.0077 -0.0059 -0.0118 0.0037 -0.0047 -0.0060 -0.0115 0.0035 0.0001 54 FE2 3d2+ 0.1484 -0.1135 -0.5695 -0.1330 -0.0123 -0.0964 -0.1835 -0.6370 -0.1064 0.0059 55 FE2 4f0 0.0009 -0.0023 0.0002 0.0009 0.0044 -0.0005 0.0008 -0.0004 0.0022 -0.0030 56 FE2 4f1+ -0.0021 -0.0001 0.0027 0.0012 -0.0004 -0.0010 -0.0006 -0.0014 0.0003 0.0001 57 FE2 4f2+ 0.0017 0.0011 0.0018 0.0027 -0.0004 -0.0011 -0.0008 0.0023 0.0007 0.0000 58 FE2 4f3+ 0.0008 -0.0014 0.0003 0.0004 0.0009 0.0023 -0.0022 0.0003 -0.0019 0.0032 59 H1 1s 0.1066 0.2507 0.0521 0.0241 -0.0207 0.0371 0.0206 -0.0091 0.0091 0.0033 60 H1 1s -0.6247 -1.5742 -1.0226 -0.0827 0.1378 -0.3439 -0.2938 0.2333 -0.1261 -0.1521 61 H23 1s -0.2246 0.3950 -0.0147 -0.0283 -0.0176 0.0174 -0.0383 -0.0214 0.0074 0.0056 62 H23 1s 1.3744 -2.6362 0.7730 0.1098 0.1126 -0.0683 0.4495 -0.0260 0.0209 -0.2843 63 O1 1s -0.1387 0.0674 0.1966 -0.0014 -0.0096 0.0339 0.0680 -0.0427 0.0186 -0.0483 64 O1 1s -0.3323 0.3702 0.7198 -0.0197 -0.0091 0.0824 0.2365 -0.1555 0.0754 -0.1314 65 O1 2px -0.0099 -0.0250 -0.0184 0.0185 -0.0070 0.0123 0.0078 0.0027 -0.0019 -0.0147 66 O1 2px 0.1100 0.3148 0.1487 -0.0475 -0.0179 0.0406 -0.0322 -0.0301 0.0226 0.1472 67 O1 2px 0.5706 1.4859 2.7195 0.3133 -0.2702 0.8622 0.9963 -0.7075 0.2969 0.2114 68 O1 2pz -0.0117 -0.0015 0.0072 0.0018 0.0049 0.0029 0.0025 0.0066 -0.0015 -0.0032 69 O1 2pz 0.0801 0.0154 -0.0165 0.0501 0.0083 -0.0333 -0.0635 -0.0617 0.0395 0.0267 70 O1 2pz -0.3846 0.1239 -0.3659 -0.3487 0.0823 0.0772 -0.1154 -1.6991 0.3411 -0.0780 71 O1 3d0 -0.0094 0.0090 -0.0009 -0.0013 -0.0050 0.0057 -0.0069 0.0034 -0.0005 0.0017 72 O1 3d1+ -0.0004 0.0027 0.0077 0.0042 -0.0035 -0.0057 0.0028 0.0280 -0.0010 -0.0066 73 O1 3d2+ 0.0032 -0.0249 0.0005 0.0030 -0.0013 0.0018 0.0065 -0.0008 -0.0010 -0.0093 74 O23 1s 0.0712 0.1934 -0.1724 -0.0026 -0.0087 -0.0371 -0.0428 0.0032 -0.0119 -0.0981 75 O23 1s 0.0618 0.8247 -0.6428 0.0167 0.0075 -0.1374 -0.0978 0.0225 -0.0181 -0.2709 76 O23 2px 0.0068 0.0200 0.0097 0.0130 -0.0013 0.0110 0.0168 -0.0094 0.0002 0.0149 77 O23 2px 0.0215 -0.2490 -0.1150 -0.0543 0.0438 -0.1197 -0.0500 0.0723 -0.0061 -0.1471 78 O23 2px 1.4641 -1.6581 2.4953 0.3683 -0.0541 0.5488 1.2178 -0.6408 0.0833 -0.1765 79 O23 2py -0.0268 0.0295 -0.0257 0.0154 0.0035 0.0035 0.0086 0.0055 -0.0022 0.0252 80 O23 2py 0.2713 -0.4286 0.1800 -0.0149 0.0322 -0.0645 0.1110 -0.0388 0.0182 -0.2509 81 O23 2py 0.7932 -2.4832 1.4027 0.1889 0.1024 0.0821 0.7806 -0.2224 0.0732 -0.3253 82 O23 2pz 0.0232 0.0035 -0.0077 0.0022 0.0096 -0.0007 -0.0051 -0.0033 -0.0026 -0.0064 83 O23 2pz -0.1669 -0.0343 0.0189 -0.0442 0.0463 0.0761 0.0252 0.0253 0.0746 0.0531 84 O23 2pz 0.4769 0.8061 0.1058 0.2544 0.2218 0.1514 -0.0377 1.2606 1.0764 -0.2135 85 O23 3d2- 0.0061 -0.0434 0.0193 -0.0047 0.0015 -0.0061 0.0034 0.0000 -0.0035 -0.0159 86 O23 3d1- -0.0049 0.0037 0.0091 -0.0010 0.0068 0.0110 -0.0001 0.0166 0.0087 0.0111 87 O23 3d0 0.0068 0.0137 0.0063 -0.0006 -0.0105 0.0136 -0.0096 -0.0047 -0.0002 0.0036 88 O23 3d1+ 0.0100 0.0054 0.0042 0.0155 0.0038 -0.0065 -0.0127 0.0197 0.0036 0.0061 89 O23 3d2+ -0.0088 0.0147 0.0385 -0.0013 0.0003 0.0082 0.0088 -0.0065 -0.0002 0.0092 90 N12 1s -0.0272 0.0592 -0.0358 0.0041 -0.0379 -0.0206 -0.0411 0.1518 0.1539 -0.0031 91 N12 2px 0.2700 0.0151 -0.1137 0.0157 0.0034 -0.0081 -0.0112 0.1198 0.0086 0.0003 92 N12 2px -0.7555 0.0166 0.5841 -0.0631 0.0214 0.1258 0.1588 -0.6594 -0.0058 0.0320 93 N12 2py -0.0253 -0.0902 0.0239 -0.0014 0.0047 -0.0071 0.0118 0.0204 0.0185 0.0024 94 N12 2py 0.1422 0.4515 -0.0788 0.0033 0.0838 0.0959 0.0212 -0.1583 -0.0608 0.0455 95 N12 2pz -0.1633 0.1052 -0.0210 0.0080 0.0151 -0.0074 -0.0287 0.0125 0.0967 0.0016 96 N12 2pz 0.4411 -0.4059 0.1867 -0.0282 0.0501 0.0730 0.2445 -0.1815 -0.5526 0.0294 97 N3 1s 0.0460 -0.0230 0.0155 -0.0274 -0.0328 0.0240 0.0116 -0.1530 0.0911 -0.0019 98 N3 2px 0.0726 0.1391 -0.0314 -0.0025 -0.0130 0.0231 0.0088 0.0308 0.0046 0.0007 99 N3 2px -0.0759 -0.4879 0.2053 -0.0244 -0.0429 0.0168 0.0866 -0.2568 -0.0023 -0.0327 100 N3 2pz 0.0487 0.0217 0.0115 -0.0148 -0.0076 0.0177 0.0114 -0.0679 0.0592 0.0003 101 N3 2pz 0.0087 -0.0167 -0.1393 0.0954 0.0710 -0.1450 -0.0977 0.4036 -0.2964 0.0105 102 N45 1s 0.0390 0.0697 -0.0768 -0.0414 0.0286 0.0059 -0.0531 -0.1154 -0.1738 0.0150 103 N45 2px 0.5077 0.0306 -0.1398 0.0016 -0.0034 -0.0315 -0.0433 -0.0980 -0.0276 0.0028 104 N45 2px -1.1128 0.0202 0.7109 0.0749 -0.0389 0.1126 0.2595 0.4320 0.1452 0.0479 105 N45 2py -0.0074 -0.0250 0.0163 0.0013 0.0097 -0.0058 0.0040 0.0009 -0.0327 0.0031 106 N45 2py 0.0470 0.1287 0.0562 0.0722 -0.1155 -0.0241 0.0764 0.0385 0.1396 0.0882 107 N45 2pz 0.2974 -0.0081 0.0148 0.0239 0.0180 0.0099 -0.0134 0.0112 0.0735 -0.0045 108 N45 2pz -0.6834 0.0568 -0.1535 -0.1410 -0.0092 0.0394 -0.0722 -0.1027 -0.4914 -0.0226 109 N6 1s -0.0246 0.0290 0.1177 0.0629 -0.0009 0.0407 0.0410 0.1208 -0.0619 0.0062 110 N6 2px 0.2357 0.0681 -0.0540 0.0009 -0.0032 -0.0160 -0.0308 -0.0418 0.0137 -0.0017 111 N6 2px -0.4611 -0.2228 0.3628 0.1137 0.0195 0.1202 0.1371 0.1991 -0.0263 -0.0517 112 N6 2pz -0.3088 -0.0892 -0.0381 -0.0274 0.0147 0.0097 -0.0109 -0.0311 0.0256 -0.0022 113 N6 2pz 0.7333 0.2568 0.2948 0.1955 -0.0458 0.0322 0.0431 0.2131 -0.1770 -0.0126 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4713 0.0292 -0.0731 2 FE1 1s -1.5386 0.0368 -0.0943 3 FE1 1s 1.0045 -0.0385 0.0871 4 FE1 1s -1.0861 0.0876 -0.4136 5 FE1 1s 2.1997 3.5498 7.1425 6 FE1 1s -0.1101 0.1818 5.0760 7 FE1 2px -0.0065 -0.0032 -0.0029 8 FE1 2px -0.0054 -0.0029 -0.0024 9 FE1 2px 0.0048 0.0034 0.0020 10 FE1 2px -0.0169 0.0001 -0.0290 11 FE1 2px -0.0144 -0.2261 0.0084 12 FE1 2pz -0.0065 -0.0350 -0.0018 13 FE1 2pz 0.0054 -0.0292 -0.0016 14 FE1 2pz -0.0352 0.0280 0.0031 15 FE1 2pz 0.4868 -0.0644 -0.1197 16 FE1 2pz -0.5495 -1.3418 -3.9082 17 FE1 3d0 0.0095 0.0004 0.0007 18 FE1 3d0 -0.0516 -0.0089 0.0000 19 FE1 3d0 -0.3960 0.1407 -0.2482 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0026 0.0021 -0.0010 22 FE1 3d1+ 0.0061 0.0533 0.0102 23 FE1 3d2+ 0.0001 0.0004 0.0007 24 FE1 3d2+ -0.0016 -0.0028 -0.0036 25 FE1 3d2+ 0.0031 -0.0206 0.0348 26 FE1 4f0 0.0010 -0.0012 0.0001 27 FE1 4f1+ 0.0003 0.0004 -0.0002 28 FE1 4f2+ -0.0001 -0.0001 0.0001 29 FE1 4f3+ -0.0041 -0.0012 -0.0007 30 FE2 1s 0.8711 0.0045 0.0247 31 FE2 1s 0.9200 0.0084 0.0373 32 FE2 1s -0.6101 -0.0147 -0.0407 33 FE2 1s 0.7261 0.2266 0.3975 34 FE2 1s -2.0623 -1.5472 -7.5222 35 FE2 1s 0.0830 -2.1122 -4.6866 36 FE2 2px 0.0007 0.0044 -0.0027 37 FE2 2px 0.0007 0.0039 -0.0022 38 FE2 2px -0.0007 -0.0043 0.0016 39 FE2 2px -0.0043 0.0460 -0.0148 40 FE2 2px 0.0485 0.0704 0.0495 41 FE2 2pz -0.0099 0.0075 -0.0095 42 FE2 2pz -0.0028 0.0049 -0.0093 43 FE2 2pz -0.0148 0.0000 0.0136 44 FE2 2pz 0.3738 -0.1271 -0.1284 45 FE2 2pz -0.6524 -1.2978 -4.0811 46 FE2 3d0 -0.0098 0.0001 -0.0020 47 FE2 3d0 0.0630 -0.0101 0.0128 48 FE2 3d0 0.3104 0.2174 0.1046 49 FE2 3d1+ 0.0000 0.0008 0.0004 50 FE2 3d1+ -0.0001 -0.0037 -0.0022 51 FE2 3d1+ 0.0065 0.0341 0.0100 52 FE2 3d2+ 0.0002 0.0002 0.0005 53 FE2 3d2+ -0.0014 -0.0010 -0.0031 54 FE2 3d2+ 0.0188 0.0077 0.0224 55 FE2 4f0 0.0038 0.0003 -0.0002 56 FE2 4f1+ 0.0000 0.0001 -0.0001 57 FE2 4f2+ -0.0001 0.0000 -0.0001 58 FE2 4f3+ 0.0015 -0.0009 0.0007 59 H1 1s -0.0016 0.0098 0.0004 60 H1 1s 0.0599 -0.1550 0.0466 61 H23 1s -0.0005 0.0171 0.0050 62 H23 1s 0.0660 -0.2332 0.0084 63 O1 1s 0.0107 -0.0227 0.0015 64 O1 1s 0.0353 -0.0384 -0.0023 65 O1 2px 0.0040 0.0046 0.0011 66 O1 2px -0.0517 -0.0074 -0.0148 67 O1 2px -0.0922 0.4539 -0.1316 68 O1 2pz -0.0084 0.0012 -0.0024 69 O1 2pz 0.0964 -0.0091 0.0138 70 O1 2pz -0.3768 -0.1005 -0.5882 71 O1 3d0 -0.0028 -0.0011 0.0004 72 O1 3d1+ -0.0211 0.0017 0.0021 73 O1 3d2+ 0.0027 -0.0013 0.0011 74 O23 1s 0.0265 -0.0585 0.0189 75 O23 1s 0.0901 -0.1250 0.0511 76 O23 2px -0.0036 -0.0030 0.0004 77 O23 2px 0.0479 -0.0019 0.0044 78 O23 2px 0.0293 -0.2285 0.0518 79 O23 2py -0.0057 -0.0075 -0.0004 80 O23 2py 0.0755 0.0154 0.0080 81 O23 2py 0.0631 -0.5695 0.0417 82 O23 2pz -0.0166 0.0019 -0.0051 83 O23 2pz 0.1886 -0.0177 0.0312 84 O23 2pz -0.8003 -0.3943 -1.2045 85 O23 3d2- 0.0050 -0.0024 0.0027 86 O23 3d1- 0.0354 -0.0065 -0.0044 87 O23 3d0 -0.0054 -0.0010 0.0002 88 O23 3d1+ 0.0203 -0.0024 -0.0015 89 O23 3d2+ -0.0021 0.0038 0.0002 90 N12 1s -0.0426 -0.1041 0.0046 91 N12 2px -0.0058 -0.0250 0.0181 92 N12 2px -0.0459 0.1501 -0.1264 93 N12 2py -0.0057 -0.0376 0.0269 94 N12 2py -0.0901 0.2262 -0.1733 95 N12 2pz -0.0120 -0.0416 -0.0096 96 N12 2pz 0.0151 0.1984 0.1565 97 N3 1s -0.0214 -0.0473 -0.0069 98 N3 2px -0.0033 0.0142 -0.0109 99 N3 2px 0.0706 -0.0846 0.0908 100 N3 2pz -0.0099 -0.0239 -0.0068 101 N3 2pz 0.0172 0.0914 0.0919 102 N45 1s 0.0411 -0.0625 0.0266 103 N45 2px 0.0033 -0.0249 -0.0051 104 N45 2px 0.0244 0.1553 0.0299 105 N45 2py 0.0027 -0.0393 -0.0110 106 N45 2py 0.0645 0.2426 0.0695 107 N45 2pz -0.0106 0.0055 -0.0174 108 N45 2pz 0.0412 0.0327 0.1987 109 N6 1s 0.0176 -0.0335 0.0130 110 N6 2px -0.0017 0.0250 0.0078 111 N6 2px -0.0399 -0.1471 -0.0490 112 N6 2pz -0.0033 -0.0013 -0.0109 113 N6 2pz 0.0099 0.0288 0.0996 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9871 1.9852 1.9735 1.9706 1.9705 1.9662 1.0159 1 FE1 2py 0.0681 0.0317 -0.0077 0.0806 -0.0002 -0.0082 0.0043 0.0135 0.0062 -0.0003 2 FE1 2py 0.4471 0.2088 -0.0506 0.5360 -0.0011 -0.0565 0.0299 0.0931 0.0430 -0.0024 3 FE1 2py 0.2314 0.1071 -0.0093 0.3051 -0.0039 -0.0216 0.0142 0.0447 0.0165 0.0022 4 FE1 2py 0.0281 -0.0139 0.0006 -0.0061 0.0341 0.0081 -0.0176 -0.0544 -0.0741 0.0265 5 FE1 2py 0.1345 0.0907 -0.1031 -0.1876 -0.0538 -0.0082 0.0024 0.0022 0.0196 -0.0197 6 FE1 3d2- 0.0094 0.0081 -0.0232 -0.0184 -0.0015 0.0189 0.0143 0.0476 0.0235 -0.2736 7 FE1 3d2- 0.0189 0.0125 -0.0245 -0.0280 -0.0045 0.0188 0.0085 0.0279 0.0178 -0.0902 8 FE1 3d2- 0.0388 -0.0069 -0.0548 -0.0448 0.0696 -0.0495 0.0021 0.0061 -0.0057 -0.0035 9 FE1 3d1- 0.0107 0.0148 -0.0320 -0.0269 -0.0024 -0.0328 0.0152 0.0488 0.0124 0.5552 10 FE1 3d1- 0.0255 0.0218 -0.0366 -0.0416 -0.0051 -0.0238 0.0080 0.0246 0.0156 0.1777 11 FE1 3d1- 0.1155 0.0817 -0.0831 -0.1663 -0.0644 0.0017 0.0124 0.0372 0.0616 -0.0554 12 FE1 4f3- 0.0003 0.0001 -0.0002 -0.0003 -0.0001 0.0000 0.0017 -0.0005 0.0000 -0.0001 13 FE1 4f2- 0.0011 0.0002 0.0005 -0.0003 0.0000 -0.0012 -0.0006 -0.0021 -0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0016 0.0008 -0.0033 0.0001 0.0010 -0.0004 -0.0013 0.0009 -0.0003 15 FE2 2py 0.0227 -0.0826 -0.0356 0.0102 -0.0626 -0.0075 -0.0002 0.0007 -0.0167 0.0007 16 FE2 2py 0.1494 -0.5461 -0.2366 0.0677 -0.4215 -0.0518 -0.0012 0.0048 -0.1167 0.0053 17 FE2 2py 0.0752 -0.2773 -0.1083 0.0357 -0.2241 -0.0166 0.0008 0.0033 -0.0405 -0.0048 18 FE2 2py 0.0451 -0.0229 -0.0200 -0.0424 0.0524 0.0364 0.0035 0.0317 0.1446 -0.0244 19 FE2 2py 0.0046 -0.1180 -0.0552 0.0445 0.2443 -0.0320 -0.0100 -0.0256 -0.0123 0.0275 20 FE2 3d2- 0.0018 -0.0116 -0.0180 0.0069 0.0403 0.0411 -0.0025 0.0071 -0.0919 0.1783 21 FE2 3d2- -0.0001 -0.0168 -0.0162 0.0094 0.0454 0.0287 -0.0020 0.0021 -0.0577 0.0488 22 FE2 3d2- 0.0631 0.0012 -0.0634 -0.0710 0.0497 0.0103 -0.0020 0.0126 -0.0273 -0.0039 23 FE2 3d1- 0.0030 0.0185 0.0347 -0.0076 -0.0643 0.0539 -0.0019 -0.0138 0.0998 0.6229 24 FE2 3d1- 0.0009 0.0278 0.0333 -0.0095 -0.0754 0.0355 0.0007 -0.0031 0.0583 0.1350 25 FE2 3d1- 0.0308 0.0972 0.0151 -0.0767 -0.1810 0.0547 0.0036 0.0369 0.0790 -0.0686 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0017 -0.0005 0.0000 -0.0001 27 FE2 4f2- -0.0006 0.0011 -0.0002 0.0001 -0.0011 0.0014 0.0002 0.0010 -0.0020 -0.0001 28 FE2 4f1- 0.0005 -0.0007 0.0003 0.0000 0.0002 0.0007 -0.0004 -0.0015 0.0003 -0.0007 29 H23 1s -0.0448 0.0319 -0.1461 0.0416 0.0011 0.0851 -0.0753 -0.2725 0.1446 -0.0020 30 H23 1s -0.0838 0.0145 0.0750 0.0958 -0.1135 0.0400 -0.0331 -0.1041 0.0631 -0.0052 31 O1 2py 0.0275 -0.0157 0.0035 -0.0048 0.0093 0.4534 0.3716 0.0289 -0.0650 -0.0021 32 O1 2py 0.0128 -0.0130 0.0106 0.0077 -0.0003 0.3753 0.3153 0.0248 -0.0591 0.0027 33 O1 2py -0.0822 0.0109 0.0952 0.0894 -0.1095 0.0934 0.0892 0.0058 -0.0111 0.0019 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0010 0.0039 0.0008 -0.0010 0.0008 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0002 -0.0004 -0.0020 -0.0018 -0.0001 0.0005 -0.0010 36 O23 1s 0.2734 -0.1698 0.5150 -0.1424 0.0341 -0.0211 -0.0225 -0.0826 0.0547 -0.0071 37 O23 1s -0.3932 0.2158 -0.5378 0.2362 -0.1237 0.0866 0.0449 0.1759 -0.0792 -0.0007 38 O23 2px -0.0362 0.0179 0.0311 -0.0110 -0.0122 -0.4661 0.6498 0.0060 -0.1332 0.0120 39 O23 2px -0.0430 0.0219 0.0222 0.0009 -0.0273 -0.3814 0.5450 0.0067 -0.1070 0.0024 40 O23 2px 0.0144 0.0073 -0.0043 -0.0247 0.0031 -0.0916 0.1393 -0.0181 -0.0232 -0.0101 41 O23 2py -0.0110 0.0023 0.0528 -0.0265 -0.0038 0.0666 -0.1903 0.6670 -0.2868 0.0151 42 O23 2py -0.0511 0.0165 0.0569 0.0179 -0.0531 0.0589 -0.1616 0.5629 -0.2418 0.0087 43 O23 2py -0.1367 0.0203 0.1746 0.1387 -0.1909 0.0294 -0.0542 0.1259 -0.0462 -0.0133 44 O23 2pz -0.0450 -0.0704 -0.0444 0.0071 0.0248 -0.0337 0.1305 0.3617 0.6951 -0.0616 45 O23 2pz -0.0524 -0.0916 -0.0294 0.0368 0.0655 -0.0404 0.1071 0.2893 0.5580 -0.0524 46 O23 2pz 0.1073 0.1398 -0.0562 -0.1871 -0.2136 0.0487 0.0363 0.1063 0.1313 -0.0688 47 O23 3d2- -0.0097 0.0058 -0.0172 0.0054 -0.0016 0.0070 -0.0076 -0.0119 0.0068 0.0008 48 O23 3d1- -0.0019 -0.0051 0.0008 0.0021 0.0040 -0.0006 0.0009 -0.0044 0.0010 0.0032 49 O23 3d0 0.0009 -0.0002 0.0082 -0.0019 -0.0015 -0.0023 0.0028 0.0122 -0.0124 -0.0006 50 O23 3d1+ -0.0018 -0.0039 0.0000 0.0016 0.0028 0.0023 -0.0034 0.0001 0.0012 0.0029 51 O23 3d2+ 0.0045 -0.0029 0.0101 -0.0033 0.0008 -0.0033 -0.0028 0.0117 -0.0049 0.0005 52 N12 1s 0.0732 0.0378 -0.0599 -0.0951 -0.0059 -0.0105 0.0021 0.0053 0.0080 -0.0073 53 N12 2px -0.1827 -0.0929 0.1499 0.2415 0.0119 0.0263 -0.0021 -0.0112 -0.0169 0.0169 54 N12 2px -0.1829 -0.0909 0.1565 0.2426 0.0008 0.0339 -0.0096 -0.0136 -0.0163 0.0325 55 N12 2py -0.3111 -0.1582 0.2567 0.4120 0.0203 0.0436 -0.0100 -0.0219 -0.0339 0.0378 56 N12 2py -0.3948 -0.2001 0.3180 0.5198 0.0279 0.0497 -0.0066 -0.0206 -0.0389 0.0715 57 N12 2pz -0.2602 -0.1319 0.2134 0.3436 0.0167 0.0312 -0.0066 -0.0172 -0.0240 0.0339 58 N12 2pz -0.3072 -0.1625 0.2485 0.4102 0.0372 0.0381 -0.0108 -0.0278 -0.0533 0.0618 59 N3 2py 0.0024 0.0012 -0.0012 -0.0028 -0.0002 -0.0008 0.0006 -0.0023 -0.0023 0.0041 60 N3 2py -0.0391 -0.0225 0.0229 0.0503 0.0148 -0.0035 -0.0010 0.0046 -0.0039 0.0072 61 N45 1s 0.0137 -0.0544 -0.0369 0.0074 0.1195 -0.0124 -0.0015 -0.0044 -0.0150 0.0133 62 N45 2px -0.0353 0.1336 0.0915 -0.0162 -0.3012 0.0302 0.0055 0.0081 0.0306 -0.0348 63 N45 2px -0.0498 0.1241 0.1016 0.0035 -0.2910 0.0170 0.0068 0.0063 0.0377 -0.0391 64 N45 2py -0.0603 0.2280 0.1563 -0.0280 -0.5153 0.0491 0.0048 0.0182 0.0612 -0.0645 65 N45 2py -0.0794 0.2973 0.1959 -0.0365 -0.6589 0.0581 0.0055 0.0252 0.0621 -0.0964 66 N45 2pz 0.0500 -0.1875 -0.1281 0.0225 0.4219 -0.0344 -0.0041 -0.0110 -0.0454 0.0536 67 N45 2pz 0.0342 -0.2093 -0.1256 0.0498 0.4614 -0.0727 -0.0068 -0.0372 -0.0725 0.0800 68 N6 2py 0.0004 -0.0021 -0.0013 0.0001 0.0040 -0.0017 0.0019 0.0007 0.0037 -0.0020 69 N6 2py 0.0043 0.0363 0.0074 -0.0202 -0.0679 0.0138 0.0010 0.0056 -0.0037 -0.0133 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0089 0.9964 0.9893 0.0216 0.0192 0.0183 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0006 -0.0013 0.0010 0.0073 0.0089 0.0173 -0.0001 0.0361 0.0061 -0.0329 2 FE1 2py 0.0044 -0.0097 0.0073 0.0589 0.0733 0.1425 -0.0008 0.3199 0.0559 -0.3074 3 FE1 2py -0.0051 0.0020 -0.0022 -0.0196 -0.0051 -0.0337 0.0007 -0.1882 -0.0484 0.2433 4 FE1 2py 0.0033 0.0431 0.0046 0.0015 -0.2075 -0.3724 0.0057 -0.3786 0.0241 0.6091 5 FE1 2py 0.0302 -0.0425 0.0214 0.0146 0.0299 0.0204 0.0030 -0.0523 0.1421 -0.0880 6 FE1 3d2- -0.5620 0.5621 0.2734 0.0851 -0.0109 -0.0171 -0.0036 -0.1742 -0.1943 -0.3559 7 FE1 3d2- -0.1686 0.1633 0.0852 -0.0643 -0.0150 -0.0014 0.0031 0.2309 0.2551 0.6962 8 FE1 3d2- 0.0468 -0.0090 0.0381 0.0764 0.0292 0.0486 -0.0053 0.0681 0.1357 -0.0201 9 FE1 3d1- -0.2870 0.2880 -0.5561 -0.0622 0.0422 -0.0267 0.0027 -0.0972 0.4197 -0.2621 10 FE1 3d1- -0.0867 0.0829 -0.1762 0.0281 -0.0667 0.0113 -0.0034 0.1426 -0.7641 0.5851 11 FE1 3d1- 0.0400 -0.0925 0.0154 -0.0501 0.1285 0.1993 -0.0014 0.0732 -0.0696 -0.2916 12 FE1 4f3- 0.0000 -0.0001 0.0001 0.0001 0.0001 0.0002 0.0104 0.0001 -0.0001 -0.0002 13 FE1 4f2- -0.0004 0.0003 0.0000 0.0049 0.0004 0.0018 -0.0001 -0.0049 0.0037 -0.0016 14 FE1 4f1- 0.0000 -0.0003 0.0002 -0.0028 0.0028 0.0060 0.0002 -0.0016 0.0124 -0.0068 15 FE2 2py 0.0006 0.0011 0.0015 0.0181 -0.0057 -0.0196 0.0001 0.0299 0.0225 0.0129 16 FE2 2py 0.0042 0.0081 0.0113 0.1452 -0.0458 -0.1600 0.0011 0.2591 0.2027 0.1177 17 FE2 2py -0.0055 -0.0028 -0.0039 -0.0383 0.0158 0.0401 0.0015 -0.1589 -0.1503 -0.0884 18 FE2 2py 0.0103 -0.0472 -0.0170 -0.3628 0.1250 0.5184 -0.0300 -0.3804 -0.3776 -0.3889 19 FE2 2py 0.0274 0.0409 0.0243 0.0629 -0.0273 0.0076 -0.0096 -0.1092 0.0208 0.0162 20 FE2 3d2- -0.6205 -0.6184 0.1738 0.0664 0.0236 0.1048 0.0011 -0.1293 0.0353 0.2079 21 FE2 3d2- -0.1347 -0.1276 0.0440 -0.0635 -0.0225 -0.1022 -0.0009 0.1982 -0.0918 -0.3816 22 FE2 3d2- 0.0465 0.0008 0.0235 -0.0524 -0.0053 -0.1281 -0.0142 0.1172 0.0909 -0.1139 23 FE2 3d1- 0.1802 0.1785 0.6175 0.0743 -0.0123 0.0030 -0.0030 0.1051 -0.2114 -0.0719 24 FE2 3d1- 0.0324 0.0289 0.1292 -0.0570 0.0161 -0.0028 0.0050 -0.1788 0.4070 0.1696 25 FE2 3d1- -0.0244 -0.0856 -0.0497 -0.2440 0.0701 0.1968 -0.0248 -0.0185 -0.0819 -0.2562 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0096 0.0000 -0.0001 -0.0001 27 FE2 4f2- 0.0010 0.0008 0.0000 -0.0044 -0.0001 -0.0030 0.0001 0.0090 -0.0002 -0.0047 28 FE2 4f1- -0.0003 0.0000 -0.0005 -0.0008 -0.0019 -0.0041 0.0002 -0.0074 0.0129 -0.0030 29 H23 1s -0.0379 0.0037 -0.0430 -0.0368 -0.5289 0.2262 -0.0057 0.1760 -0.1014 -0.0163 30 H23 1s -0.0774 0.0085 -0.0678 -0.0954 -0.6527 0.2693 -0.0161 0.1461 -0.0568 0.0099 31 O1 2py 0.0470 0.0102 -0.0665 0.6294 -0.0528 0.2214 -0.5509 -0.2006 0.0485 0.0127 32 O1 2py 0.0395 0.0093 -0.0633 -0.3632 0.0456 -0.1599 0.5207 0.2487 -0.1397 -0.0306 33 O1 2py -0.0409 0.0035 -0.0434 -0.1757 0.0274 -0.0742 0.3454 0.1954 -0.1653 0.0330 34 O1 3d2- 0.0009 -0.0002 -0.0013 0.0126 0.0080 -0.0032 0.0422 0.0590 -0.1116 -0.0109 35 O1 3d1- -0.0006 0.0007 0.0007 0.0109 -0.0046 -0.0076 -0.0048 -0.0026 0.0757 0.1485 36 O23 1s -0.0872 0.0111 -0.0633 0.1933 -0.3414 0.1381 -0.0013 1.1094 -0.0407 -0.0735 37 O23 1s 0.1358 -0.0324 0.0818 -0.1510 0.2578 -0.0389 -0.0071 0.2393 0.1091 -0.1434 38 O23 2px 0.0090 -0.0098 0.1061 -0.7407 -0.4697 0.0062 -0.9123 -0.0007 0.1021 -0.0503 39 O23 2px 0.0192 -0.0158 0.1043 0.3642 0.0640 0.1212 0.8518 -0.0942 0.0940 -0.0294 40 O23 2px 0.0316 -0.0071 0.0336 0.2037 -0.0221 0.0524 0.5461 0.0150 0.0932 -0.0298 41 O23 2py 0.1109 0.0048 0.0495 0.0274 -0.9373 0.4629 0.5262 -0.4204 0.2469 -0.0807 42 O23 2py 0.1135 -0.0070 0.0529 -0.1265 0.2128 -0.1206 -0.5013 0.3551 -0.0808 -0.0848 43 O23 2py -0.0286 -0.0092 -0.0292 -0.0630 0.0425 -0.0587 -0.3338 0.4464 -0.1741 -0.0003 44 O23 2pz -0.0244 -0.1805 -0.0361 0.2735 -0.4772 -1.0512 -0.0101 -0.1376 -0.0734 -0.2599 45 O23 2pz -0.0083 -0.1617 -0.0235 -0.0793 0.2769 0.5613 0.0135 0.1340 0.1422 0.0677 46 O23 2pz 0.0139 -0.1186 -0.0084 -0.1931 0.2332 0.2458 0.0149 0.1903 0.1735 0.0385 47 O23 3d2- -0.0030 0.0010 -0.0044 0.0031 -0.0547 0.0208 -0.0437 0.1259 -0.1818 0.0236 48 O23 3d1- -0.0023 0.0057 -0.0001 0.0038 -0.0124 -0.0129 0.0049 -0.0301 -0.0050 0.1288 49 O23 3d0 0.0011 0.0011 0.0041 -0.0058 0.0344 -0.0428 0.0002 0.0996 0.2160 -0.0358 50 O23 3d1+ -0.0006 0.0023 -0.0009 -0.0117 -0.0010 0.0024 -0.0109 -0.0147 -0.0908 -0.0979 51 O23 3d2+ 0.0029 -0.0007 0.0012 0.0121 0.0427 -0.0163 -0.0696 -0.0014 -0.0232 -0.0243 52 N12 1s 0.0104 -0.0139 0.0082 0.0151 0.0059 0.0234 -0.0002 0.0367 0.0129 -0.0310 53 N12 2px -0.0358 0.0428 -0.0196 -0.0350 -0.0146 -0.0473 0.0095 -0.0503 -0.0233 0.1270 54 N12 2px -0.0589 0.0564 -0.0446 -0.0378 -0.0465 -0.0478 -0.0157 -0.0180 -0.1682 0.2166 55 N12 2py -0.0579 0.0712 -0.0414 -0.0532 -0.0365 -0.0984 -0.0044 -0.1142 -0.0945 0.2091 56 N12 2py -0.1132 0.1317 -0.0753 -0.0366 -0.0722 -0.0862 0.0090 0.0945 -0.2186 0.4529 57 N12 2pz -0.0469 0.0561 -0.0366 -0.0327 -0.0243 -0.0635 0.0004 -0.0905 -0.0901 0.1574 58 N12 2pz -0.0887 0.1159 -0.0547 -0.0240 -0.0975 -0.1380 0.0006 0.0256 -0.1391 0.4382 59 N3 2py 0.0020 -0.0014 -0.0036 0.0037 -0.0054 -0.0080 0.0049 -0.0135 -0.0251 -0.0056 60 N3 2py -0.0058 0.0164 0.0010 0.0102 0.0067 0.0007 -0.0092 0.0633 0.0359 0.0361 61 N45 1s 0.0128 0.0156 0.0147 0.0319 -0.0124 -0.0232 0.0003 0.0304 0.0584 0.0326 62 N45 2px -0.0400 -0.0440 -0.0387 -0.0673 0.0200 0.0389 0.0095 -0.0406 -0.1256 -0.0917 63 N45 2px -0.0523 -0.0446 -0.0498 -0.0128 0.0130 0.0782 0.0099 -0.0181 -0.0928 -0.0074 64 N45 2py -0.0655 -0.0751 -0.0700 -0.1168 0.0445 0.0974 -0.0070 -0.0863 -0.2305 -0.1441 65 N45 2py -0.1014 -0.1159 -0.1020 -0.0849 0.0195 0.0640 -0.0098 0.1071 -0.1152 -0.1342 66 N45 2pz 0.0528 0.0582 0.0569 0.0738 -0.0291 -0.0696 0.0010 0.0730 0.1838 0.1066 67 N45 2pz 0.0730 0.1015 0.0787 0.1992 -0.0500 -0.1132 0.0150 -0.0592 0.1293 0.2047 68 N6 2py 0.0020 0.0007 -0.0014 0.0004 0.0047 0.0147 0.0057 -0.0085 -0.0069 0.0074 69 N6 2py -0.0048 -0.0182 -0.0070 -0.0311 -0.0019 -0.0376 -0.0017 0.0690 0.0199 -0.0627 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0048 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py -0.0385 0.0063 -0.0430 0.0313 0.0005 -0.0133 -0.0003 -0.0029 0.0002 -0.0313 2 FE1 2py -0.3623 0.0577 -0.4169 0.3120 0.0068 -0.1319 -0.0031 -0.0209 0.0024 -0.3423 3 FE1 2py 0.3125 -0.0575 0.4038 -0.3518 -0.0088 0.1561 0.0045 0.0410 -0.0019 0.4178 4 FE1 2py 0.4423 -0.1974 0.4788 0.2666 -0.5585 0.2183 0.0082 0.1678 0.0121 -0.4452 5 FE1 2py 0.1709 -0.1564 0.1235 0.0584 0.2898 -0.0571 -0.0026 -0.0320 -0.0013 -0.0144 6 FE1 3d2- -0.0592 -0.2994 0.0486 -0.0508 -0.0279 -0.0313 -0.0010 0.0051 0.0004 -0.1781 7 FE1 3d2- 0.0407 0.6408 -0.0726 0.0797 -0.0366 0.0427 0.0008 -0.0422 -0.0029 0.4276 8 FE1 3d2- -0.0283 0.0697 -0.0869 -0.0749 -0.0007 -0.0335 -0.0046 -0.0361 -0.0008 -0.3029 9 FE1 3d1- 0.2043 0.0173 -0.1592 0.0439 -0.0468 0.0341 0.0020 0.0303 0.0013 0.0995 10 FE1 3d1- -0.4540 0.0855 0.3189 -0.1475 -0.0580 -0.1279 -0.0077 -0.1237 -0.0064 -0.2211 11 FE1 3d1- -0.0437 -0.0096 -0.0332 -0.2156 0.1363 -0.0605 0.0053 0.1089 0.0042 0.3745 12 FE1 4f3- 0.0002 0.0000 0.0005 0.0003 0.0010 -0.0005 0.0152 0.0022 -0.0629 0.0001 13 FE1 4f2- 0.0033 0.0114 0.0049 -0.0308 -0.0140 -0.0116 -0.0014 -0.0306 -0.0020 0.0668 14 FE1 4f1- -0.0222 -0.0001 0.0270 -0.0611 0.0026 -0.0353 -0.0033 -0.0528 -0.0029 -0.0725 15 FE2 2py 0.0094 -0.0473 0.0200 0.0242 -0.0110 0.0147 -0.0003 -0.0109 -0.0006 0.0122 16 FE2 2py 0.0857 -0.4407 0.1860 0.2342 -0.1072 0.1515 -0.0024 -0.1051 -0.0055 0.1323 17 FE2 2py -0.0707 0.3826 -0.1853 -0.2613 0.1125 -0.1741 0.0031 0.1328 0.0069 -0.1556 18 FE2 2py -0.2036 0.6202 -0.2440 0.1920 0.1771 -0.4718 0.0120 0.3405 0.0148 0.3420 19 FE2 2py -0.2066 0.1347 -0.1305 0.0048 0.0011 0.3473 -0.0010 -0.1404 -0.0050 -0.0843 20 FE2 3d2- -0.0110 -0.2034 -0.2998 -0.0617 -0.0484 0.0315 0.0007 -0.0121 -0.0007 0.1007 21 FE2 3d2- 0.1122 0.4273 0.6295 0.1129 0.0794 -0.1880 -0.0038 0.0219 0.0010 -0.2344 22 FE2 3d2- -0.0387 -0.0367 0.1642 -0.0245 0.0087 0.0161 -0.0016 -0.0581 -0.0036 0.1878 23 FE2 3d1- 0.3678 0.1305 -0.1442 -0.0424 -0.0531 -0.0536 -0.0010 -0.0167 -0.0007 0.0522 24 FE2 3d1- -0.8041 -0.3035 0.2098 0.1189 0.1607 0.3114 0.0064 0.0586 0.0037 -0.1191 25 FE2 3d1- -0.0385 0.1354 0.1016 0.2208 0.1005 -0.1694 0.0000 -0.0297 -0.0021 0.2925 26 FE2 4f3- 0.0004 -0.0001 0.0003 0.0004 0.0000 0.0001 -0.0504 0.0033 -0.0185 0.0008 27 FE2 4f2- 0.0060 -0.0103 0.0002 0.0304 0.0014 0.0316 0.0020 0.0241 0.0018 0.0298 28 FE2 4f1- -0.0009 0.0169 -0.0100 -0.0378 -0.0100 -0.0159 -0.0018 -0.0291 -0.0018 -0.0066 29 H23 1s 0.0670 -0.1709 -0.0928 0.3827 0.0255 0.0770 0.0016 0.0352 0.0005 0.0522 30 H23 1s 0.0442 -0.1212 -0.0338 0.2342 -0.0495 -0.0081 0.0049 0.0894 0.0031 0.0465 31 O1 2py 0.0076 0.1622 0.1100 0.0615 0.0058 -0.0307 0.0289 -0.0623 0.0716 0.0173 32 O1 2py -0.0210 -0.2928 -0.1960 -0.1721 -0.0099 0.0490 -0.0529 0.1069 -0.1272 -0.0360 33 O1 2py 0.0033 -0.1708 -0.1204 -0.0948 -0.1132 -0.1117 0.0749 -0.0245 0.1558 0.1025 34 O1 3d2- -0.0004 -0.1843 -0.1645 -0.2530 -0.0956 -0.1347 0.2380 -0.3098 0.4886 0.1982 35 O1 3d1- 0.1453 -0.0162 -0.1761 -0.0220 0.0260 -0.1262 0.5125 0.0166 -0.2510 -0.6645 36 O23 1s 0.0651 0.0556 0.0741 -0.4944 0.4682 0.5184 0.0382 0.5840 0.0342 -0.0951 37 O23 1s 0.0669 -0.0531 0.0877 -0.1559 0.4370 0.6041 0.0496 0.7616 0.0457 -0.1840 38 O23 2px -0.0359 -0.1692 -0.0867 -0.1893 -0.0581 -0.0387 0.0521 -0.0489 0.1273 -0.0293 39 O23 2px 0.0406 0.0906 0.0867 0.5498 0.1196 0.1734 -0.0897 0.1544 -0.2222 0.0649 40 O23 2px 0.0239 0.0686 0.0756 0.1161 -0.0054 -0.0175 0.1351 0.0580 0.2767 -0.0252 41 O23 2py -0.0472 0.0593 0.0748 -0.1845 -0.0862 -0.1339 -0.0425 -0.1774 -0.0870 -0.0145 42 O23 2py 0.0268 -0.4686 -0.2483 0.5769 0.1839 0.4013 0.0832 0.4262 0.1589 0.0377 43 O23 2py 0.0583 -0.2034 -0.1145 0.0136 -0.2347 -0.2130 -0.0754 0.1128 -0.1576 0.1571 44 O23 2pz -0.0373 0.2499 -0.3281 0.0261 -0.0391 0.0346 0.0032 0.0238 0.0007 0.0947 45 O23 2pz 0.4730 -0.4651 0.5798 -0.0252 -0.0210 -0.0688 -0.0069 -0.0263 0.0004 -0.3409 46 O23 2pz 0.6611 -0.7006 0.8393 0.0567 -0.0677 0.0793 0.0009 -0.0040 -0.0003 0.2373 47 O23 3d2- 0.0716 -0.1526 -0.1411 0.6157 -0.0778 -0.1432 -0.2783 -0.5326 -0.5348 0.1507 48 O23 3d1- -0.3352 0.2219 -0.4585 -0.0021 0.2345 -0.2403 -0.5141 0.0617 0.2536 -0.2161 49 O23 3d0 -0.0693 0.1933 0.1849 -0.2578 -0.0519 -0.3002 -0.0493 -0.9959 -0.0553 -0.1677 50 O23 3d1+ -0.3607 0.1467 -0.0582 0.0281 0.1048 -0.0122 0.8892 -0.0171 -0.4429 0.6356 51 O23 3d2+ -0.0397 -0.1272 -0.1112 -0.6469 -0.0638 -0.0509 -0.4317 0.0824 -0.8764 0.1362 52 N12 1s -0.0581 0.0340 -0.0101 0.0104 -0.2422 0.0192 0.0013 0.0230 0.0010 -0.0088 53 N12 2px 0.1027 -0.0184 0.0308 -0.0066 0.3791 -0.0268 -0.0017 -0.0526 -0.0034 0.0390 54 N12 2px -0.1169 0.1510 0.0898 0.0025 -0.6616 0.0541 0.0551 0.1513 -0.0686 0.0597 55 N12 2py 0.1546 -0.0640 0.0740 -0.0164 0.6673 -0.0516 -0.0050 -0.0937 -0.0039 0.0186 56 N12 2py -0.2290 0.2709 0.1648 -0.0141 -1.1927 0.0863 -0.0191 0.1611 0.0515 -0.0939 57 N12 2pz 0.1140 -0.0623 0.0776 -0.0258 0.5463 -0.0483 -0.0040 -0.0751 -0.0034 0.0046 58 N12 2pz -0.1630 0.2263 0.1235 0.0435 -0.9994 0.0796 0.0032 0.0777 0.0050 -0.2514 59 N3 2py -0.0109 -0.0144 0.0086 -0.0006 0.0044 -0.0022 0.0004 -0.0014 -0.0004 -0.0226 60 N3 2py -0.0111 0.0066 0.0044 -0.0053 -0.0253 -0.0031 0.0240 -0.0477 -0.0456 -0.0987 61 N45 1s -0.0071 -0.0680 0.0369 0.0255 -0.0052 -0.2313 0.0003 0.0793 0.0029 0.0393 62 N45 2px 0.0350 0.1651 -0.0297 -0.0272 0.0139 0.3297 -0.0022 -0.1290 -0.0048 -0.0697 63 N45 2px 0.1647 0.0588 0.0388 0.0204 -0.0405 -0.6664 -0.0788 0.3231 0.0023 0.0430 64 N45 2py 0.0979 0.2736 -0.0969 -0.0565 0.0180 0.5763 -0.0021 -0.2276 -0.0087 -0.1008 65 N45 2py 0.2613 0.1110 0.1644 0.0549 -0.0459 -1.2830 0.0516 0.4833 0.0247 0.2217 66 N45 2pz -0.0879 -0.2271 0.1026 0.0569 -0.0083 -0.4852 0.0021 0.1916 0.0072 0.0795 67 N45 2pz -0.1957 -0.1535 -0.1649 -0.1065 -0.0082 0.9739 -0.0012 -0.3178 -0.0114 -0.2999 68 N6 2py 0.0184 -0.0055 -0.0234 -0.0046 -0.0033 0.0070 -0.0004 -0.0038 0.0000 0.0092 69 N6 2py -0.0126 0.0115 0.0441 0.0091 0.0113 -0.0429 -0.0498 -0.0383 -0.0086 0.0704 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0107 -0.0547 0.0464 -0.0167 -0.0013 0.0055 -0.0013 -0.0014 0.0248 -0.0135 2 FE1 2py 0.1153 -0.6235 0.5642 -0.1994 -0.0082 0.0675 -0.0163 -0.0166 0.3032 -0.1976 3 FE1 2py -0.1501 0.7723 -0.7232 0.2729 0.0216 -0.0931 0.0226 0.0225 -0.4211 0.3774 4 FE1 2py 0.0532 -0.1066 0.5182 -0.1084 -0.3099 0.1933 -0.0485 -0.0168 0.4915 -1.5832 5 FE1 2py 0.0833 -0.0293 0.0780 0.0207 -0.0513 0.0072 -0.0056 0.0039 -0.0062 -0.0727 6 FE1 3d2- 0.1217 0.1108 -0.0529 -0.0059 0.0046 -0.0007 0.0006 0.0036 -0.0554 -0.1229 7 FE1 3d2- -0.2993 -0.3606 0.1620 -0.0177 0.0130 -0.0094 0.0009 -0.0101 0.1528 0.5013 8 FE1 3d2- 0.1566 0.1648 -0.0500 0.0459 0.0927 -0.0360 0.0130 0.0044 -0.1509 -0.1264 9 FE1 3d1- -0.0679 0.0467 -0.0499 0.0196 -0.0108 0.0100 -0.0026 -0.0004 0.0177 -0.1983 10 FE1 3d1- 0.1649 -0.2418 0.1594 -0.0984 0.0652 -0.0421 0.0108 -0.0002 -0.0412 0.8013 11 FE1 3d1- -0.0754 -0.1697 -0.0609 0.0235 0.1199 -0.0211 0.0031 0.0016 -0.0166 -0.4931 12 FE1 4f3- 0.0004 -0.0092 -0.0051 0.0055 0.0089 0.0083 0.0623 0.9934 0.0521 0.0001 13 FE1 4f2- -0.0835 -0.2186 0.2072 -0.0835 0.3543 -0.1703 0.0453 0.0386 -0.8320 -0.1138 14 FE1 4f1- 0.0896 -0.6424 -0.6085 0.4113 -0.0607 0.0261 -0.0071 -0.0084 -0.0417 -0.0394 15 FE2 2py 0.0222 -0.0182 -0.0315 -0.0622 0.0374 -0.0139 0.0034 -0.0013 0.0169 0.0131 16 FE2 2py 0.2429 -0.2000 -0.3671 -0.7315 0.4428 -0.1645 0.0409 -0.0161 0.2085 0.1938 17 FE2 2py -0.3016 0.2508 0.4496 0.8985 -0.5871 0.2168 -0.0538 0.0210 -0.2682 -0.3428 18 FE2 2py 0.2719 0.0053 -0.3183 -0.2370 0.6473 -0.2120 0.0529 -0.0124 0.0780 1.0897 19 FE2 2py 0.0660 0.0112 -0.0773 -0.0205 0.0228 -0.0061 0.0039 -0.0024 -0.0239 0.0697 20 FE2 3d2- 0.2450 0.0116 0.0661 0.0776 -0.0425 0.0524 -0.0116 0.0036 -0.0472 0.0689 21 FE2 3d2- -0.5813 -0.0694 -0.1776 -0.2592 0.1178 -0.1434 0.0325 -0.0112 0.1440 -0.2364 22 FE2 3d2- 0.2886 0.0325 0.1029 0.0464 -0.1196 0.1271 -0.0335 0.0106 -0.0179 -0.3452 23 FE2 3d1- 0.1404 -0.0315 -0.0319 -0.0748 0.0079 0.0144 -0.0028 -0.0005 0.0085 -0.1096 24 FE2 3d1- -0.3279 0.1434 0.0985 0.2974 -0.0323 -0.0247 0.0042 0.0036 -0.0582 0.4055 25 FE2 3d1- 0.2734 -0.0358 -0.0356 0.0583 0.1400 0.0041 -0.0036 0.0051 -0.0513 -0.1127 26 FE2 4f3- 0.0016 -0.0007 0.0003 -0.0018 0.0074 -0.2170 -0.9719 0.0624 -0.0021 0.0003 27 FE2 4f2- 0.1284 0.0689 0.1254 0.4271 0.4102 -0.6910 0.1548 -0.0237 0.2836 -0.0671 28 FE2 4f1- 0.0418 -0.0728 -0.0191 -0.2555 -0.6967 -0.6236 0.1354 0.0100 -0.1209 0.0363 29 H23 1s -0.1367 0.0583 -0.0590 0.0980 -0.0464 -0.0020 -0.0002 0.0034 -0.0587 -0.0742 30 H23 1s -0.0751 0.1572 0.1415 -0.0185 0.1445 0.0610 -0.0123 -0.0060 0.1784 0.3662 31 O1 2py -0.0940 -0.0283 0.0132 -0.0354 0.0365 -0.0164 -0.0051 0.0069 0.0596 -0.0216 32 O1 2py 0.1891 0.0509 -0.0403 0.0777 -0.0856 0.0273 0.0054 -0.0043 -0.1401 0.0702 33 O1 2py -0.2803 -0.0578 -0.0381 -0.0138 -0.0099 -0.0140 0.0255 -0.0353 -0.0181 0.1617 34 O1 3d2- -0.5382 -0.0526 0.0101 -0.0037 0.0461 -0.0631 -0.0108 0.0235 0.1786 -0.0264 35 O1 3d1- -0.1831 0.1164 -0.1333 -0.0394 0.1122 -0.0884 -0.0062 -0.0226 -0.0576 0.1466 36 O23 1s 0.3399 0.5950 -0.0748 0.4886 -0.1799 0.0812 -0.0207 0.0152 -0.1917 -0.3962 37 O23 1s 0.5612 0.7840 -0.0769 0.5766 -0.1827 0.0888 -0.0245 0.0107 -0.0856 -0.6988 38 O23 2px 0.0990 -0.0622 -0.0004 -0.0540 -0.0095 -0.0021 -0.0137 0.0186 -0.0255 -0.0199 39 O23 2px -0.2250 0.2696 0.0114 0.1887 0.0267 0.0276 0.0106 -0.0227 0.0801 -0.1019 40 O23 2px 0.1554 0.1631 0.0365 0.0931 -0.0150 0.0584 0.0249 -0.0512 -0.0471 -0.2723 41 O23 2py -0.0151 -0.1630 0.0224 -0.1682 0.0625 -0.0268 0.0148 -0.0151 0.0732 -0.0698 42 O23 2py -0.0119 0.5668 -0.0530 0.4907 -0.1369 0.0913 -0.0326 0.0242 -0.1398 -0.0536 43 O23 2py -0.3003 0.1690 -0.0340 0.1171 -0.0245 0.0391 -0.0282 0.0436 -0.1079 -0.1096 44 O23 2pz 0.0489 -0.0690 0.0616 0.1126 0.0536 0.0018 -0.0007 0.0022 -0.0450 0.3028 45 O23 2pz -0.1205 0.2152 -0.1444 -0.2917 -0.2496 0.0645 -0.0145 -0.0068 0.1785 -1.3917 46 O23 2pz 0.0436 -0.2028 0.3960 0.1279 -0.2367 0.1259 -0.0428 0.0135 0.0909 -1.3042 47 O23 3d2- -0.3584 0.2210 -0.1167 0.2938 -0.1417 -0.0102 0.0242 -0.0273 -0.1093 -0.1404 48 O23 3d1- -0.0496 0.4218 -0.6484 -0.3609 0.2211 -0.1384 0.0581 0.0277 -0.0442 -0.6587 49 O23 3d0 0.5401 0.2379 0.1059 0.0622 0.0446 0.0762 -0.0159 0.0020 -0.0052 -0.0182 50 O23 3d1+ 0.1841 0.1079 -0.2187 -0.1637 -0.0036 0.0040 -0.0451 -0.0455 0.0357 -0.5523 51 O23 3d2+ -0.4139 -0.1898 0.0843 -0.1721 0.1323 -0.0489 0.0501 -0.0736 0.2649 0.0492 52 N12 1s -0.0007 0.0439 -0.0383 0.0121 -0.0052 -0.0029 0.0006 0.0011 -0.0193 0.0197 53 N12 2px -0.0212 -0.0995 0.0837 -0.0251 0.0035 0.0041 0.0001 -0.0003 0.0457 -0.0539 54 N12 2px -0.0542 -0.0369 0.0234 -0.0272 -0.0152 0.0200 -0.0038 0.0366 0.0721 -0.0746 55 N12 2py 0.0019 -0.1764 0.1601 -0.0542 0.0010 0.0131 -0.0039 -0.0070 0.0939 -0.1603 56 N12 2py 0.0084 0.0386 0.0168 0.0134 -0.0308 0.0203 -0.0062 -0.0188 0.0122 0.1184 57 N12 2pz 0.0116 -0.1382 0.1108 -0.0395 0.0066 0.0041 -0.0012 -0.0037 0.0579 -0.1013 58 N12 2pz 0.0324 0.0527 0.0025 0.0034 -0.0453 0.0127 -0.0014 -0.0036 0.0433 -0.0062 59 N3 2py 0.0175 -0.0010 0.0059 -0.0049 -0.0024 0.0032 0.0000 0.0012 0.0074 -0.0184 60 N3 2py 0.0501 0.0530 -0.0157 0.0294 -0.0010 -0.0070 0.0038 0.0238 -0.0511 0.1404 61 N45 1s 0.0176 0.0063 0.0155 0.0348 -0.0147 0.0041 -0.0012 0.0005 -0.0117 0.0119 62 N45 2px -0.0648 -0.0222 -0.0458 -0.0809 0.0421 -0.0181 0.0020 -0.0031 0.0300 -0.0051 63 N45 2px -0.0584 -0.0064 -0.0323 -0.0456 0.0784 -0.0469 -0.0200 -0.0030 0.0308 0.1717 64 N45 2py -0.0428 -0.0402 -0.0808 -0.1508 0.0899 -0.0326 0.0094 -0.0029 0.0529 0.0303 65 N45 2py 0.1164 0.0197 -0.0310 -0.0164 0.0684 -0.0190 0.0260 -0.0036 0.0051 0.0369 66 N45 2pz 0.0184 0.0372 0.0583 0.1183 -0.0520 0.0205 -0.0049 0.0026 -0.0393 -0.0059 67 N45 2pz -0.1940 0.0279 0.0329 0.0435 -0.0989 0.0366 -0.0061 0.0000 -0.0231 -0.1314 68 N6 2py 0.0346 -0.0012 -0.0011 -0.0061 0.0091 -0.0017 -0.0008 -0.0008 0.0007 0.0212 69 N6 2py 0.1073 0.0145 0.0095 0.0274 -0.0307 0.0182 -0.0248 0.0048 -0.0234 -0.1246 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0013 0.0045 -0.0028 0.0032 -0.0003 0.0011 -0.0018 -0.0020 0.0016 0.0009 2 FE1 2py 0.0040 0.0606 -0.0407 0.0361 0.0324 0.0412 -0.0525 -0.0617 0.0488 -0.0198 3 FE1 2py -0.0077 -0.0993 0.1394 -0.0481 -0.0491 -0.0832 0.1041 0.1275 -0.1007 0.0232 4 FE1 2py 0.1838 -0.4241 -1.7926 -0.2250 0.0227 0.4908 -0.0215 -0.1952 0.1093 0.1740 5 FE1 2py -0.0375 0.0779 0.1028 0.0529 0.0574 0.1334 0.0406 0.0280 -0.0318 -0.0645 6 FE1 3d2- 0.0444 0.0097 0.0087 -0.0420 -0.0183 0.0850 0.0186 0.0171 -0.0192 -0.0196 7 FE1 3d2- -0.2219 0.0531 0.0883 0.2371 0.0665 -0.3503 -0.1154 -0.1049 0.1125 0.0559 8 FE1 3d2- 0.6941 0.1510 0.6345 -0.4248 -0.2437 1.0611 0.2820 0.2955 -0.3081 0.0071 9 FE1 3d1- 0.0992 -0.0509 -0.0681 -0.0484 0.0068 -0.0588 0.0101 0.0152 -0.0115 0.0244 10 FE1 3d1- -0.4285 0.3627 0.4249 0.3130 -0.0128 0.2084 -0.1171 -0.1351 0.1144 -0.1122 11 FE1 3d1- 0.5030 -0.0758 0.9940 -0.1101 0.0285 -1.2788 0.1462 0.4062 -0.2716 -0.2436 12 FE1 4f3- -0.0002 0.0012 0.0006 -0.0001 0.0019 -0.0016 0.0173 0.0040 0.0195 -0.0024 13 FE1 4f2- 0.0146 -0.0592 -0.1282 -0.0336 0.0367 -0.0064 0.0001 -0.0083 0.0033 -0.0020 14 FE1 4f1- 0.0169 -0.0754 -0.0683 -0.0633 -0.0133 0.0393 0.0065 -0.0019 0.0000 0.0063 15 FE2 2py 0.0093 0.0029 0.0056 -0.0004 -0.0001 -0.0014 -0.0017 -0.0013 0.0014 0.0031 16 FE2 2py 0.1763 0.0501 0.0569 -0.0256 0.0251 -0.0757 -0.0417 -0.0284 0.0225 -0.0878 17 FE2 2py -0.3260 -0.0529 -0.1403 0.0876 -0.0456 0.1476 0.0878 0.0596 -0.0498 0.1555 18 FE2 2py 1.3881 -0.7039 0.9206 -0.9664 0.2877 -0.5488 -0.0799 0.1031 -0.0728 -0.4525 19 FE2 2py -0.0404 0.1790 -0.0454 0.0506 0.0973 -0.1508 0.0646 0.1122 -0.1385 -0.3837 20 FE2 3d2- 0.1025 0.0128 -0.0330 -0.0249 -0.0966 -0.0594 0.0138 0.0265 -0.0195 -0.0096 21 FE2 3d2- -0.4431 0.0503 0.1214 0.1770 0.3648 0.2284 -0.0798 -0.1310 0.1014 -0.0030 22 FE2 3d2- 0.3823 0.2749 -0.5611 -0.2321 -1.2815 -0.6847 0.2504 0.3360 -0.2531 0.4144 23 FE2 3d1- -0.2279 0.0577 0.0219 0.0175 -0.0351 -0.0509 -0.0152 -0.0060 0.0085 -0.0305 24 FE2 3d1- 0.8990 -0.3842 -0.0944 -0.1913 0.1323 0.2019 0.1151 0.0898 -0.0914 0.1238 25 FE2 3d1- -0.4433 -0.2812 0.9941 -0.8495 -0.5269 -1.2597 -0.3201 -0.1073 0.1762 0.1259 26 FE2 4f3- -0.0003 -0.0001 -0.0011 0.0001 0.0003 0.0001 -0.0082 -0.0080 -0.0161 -0.0016 27 FE2 4f2- -0.0823 0.0814 -0.0357 0.0628 -0.0463 0.0098 0.0094 0.0070 -0.0059 -0.0008 28 FE2 4f1- 0.0520 -0.0837 0.0065 -0.0727 -0.0121 -0.0205 0.0017 0.0075 -0.0041 -0.0001 29 H23 1s -0.0202 -1.3899 0.1477 1.1196 -0.3701 0.0726 0.3427 0.3358 -0.2873 -0.0838 30 H23 1s -0.7825 -1.0775 -0.9827 -2.6503 0.5150 0.1556 0.6243 0.6913 -0.6232 0.5511 31 O1 2py 0.0696 -0.0517 0.0017 -0.1011 -0.2779 0.0387 -0.1148 0.0515 0.1176 0.2301 32 O1 2py -0.2071 0.1814 0.0415 0.3482 0.7127 -0.1039 0.2875 -0.0992 -0.3036 -0.6752 33 O1 2py -0.4017 -0.1366 0.0752 0.3110 -0.0600 -0.0229 -0.4265 0.1985 0.5411 0.7362 34 O1 3d2- 0.1082 -0.0820 -0.0650 -0.0999 0.0536 -0.0279 -0.0209 -0.0789 0.0158 0.0061 35 O1 3d1- 0.0481 -0.0085 0.0464 -0.0201 -0.0369 -0.1027 0.0210 0.0164 0.0336 0.0043 36 O23 1s 1.2640 -0.3435 -0.3455 -0.2752 0.0083 -0.1796 -0.6391 -0.7005 0.6070 0.0753 37 O23 1s 2.0170 -0.6929 -0.6587 -0.3217 0.0520 -0.4012 -1.4655 -1.6215 1.4077 0.0919 38 O23 2px -0.0663 0.3407 0.1192 0.3784 0.2225 -0.0291 -0.1973 0.1077 0.1480 -0.2733 39 O23 2px 0.4463 -1.3797 -0.5234 -1.1844 -0.6409 0.1242 0.5929 -0.1328 -0.4660 0.8538 40 O23 2px 0.5228 -0.1288 -0.2419 -0.4805 -0.1341 0.1928 -0.0995 1.1829 0.0325 -0.5243 41 O23 2py 0.0377 0.4775 0.2711 0.4314 -0.2426 -0.0285 -0.1622 -0.3433 0.1654 0.0408 42 O23 2py 0.3313 -2.0095 -0.9700 -1.3042 0.4883 0.1260 0.6381 1.0750 -0.6254 -0.0175 43 O23 2py 0.1422 -0.5218 -0.0137 -0.2936 -0.7019 0.1677 0.4662 -0.1774 -0.4403 0.9616 44 O23 2pz 0.2107 -0.1550 0.5448 -0.1320 0.0582 -0.0380 -0.0593 -0.0165 0.0302 0.0414 45 O23 2pz -0.7496 0.4101 -1.8854 0.4066 -0.1510 0.2477 0.1773 0.0170 -0.0760 -0.0620 46 O23 2pz -0.2920 -0.3706 0.6499 -0.2324 -0.6145 -1.0161 -0.2353 -0.1333 0.2651 0.8353 47 O23 3d2- 0.4907 0.5894 -0.1058 -0.3476 0.2013 -0.0508 -0.1280 -0.0717 0.1021 -0.0395 48 O23 3d1- -0.2236 -0.0290 -0.0554 -0.0393 0.0059 0.0294 -0.0315 -0.0172 -0.0257 0.0438 49 O23 3d0 0.1130 -0.6096 -0.0771 0.1187 0.0525 0.0048 0.1062 0.1078 -0.0978 -0.1176 50 O23 3d1+ -0.1827 -0.0011 -0.0790 -0.0001 0.0493 0.1293 0.0534 0.0035 0.0641 0.0160 51 O23 3d2+ -0.1605 -0.4320 -0.0254 0.0870 -0.0382 0.0017 -0.0163 0.0631 0.0266 0.0132 52 N12 1s -0.0340 -0.0031 0.0005 0.0226 0.0193 -0.0175 -0.0107 -0.0016 -0.0004 -0.0003 53 N12 2px 0.0650 0.0176 0.1680 -0.0809 -0.1483 0.4607 -0.4831 0.3251 -0.3818 -0.2163 54 N12 2px -0.1344 -0.0962 -0.2601 0.0773 0.0345 -0.1320 -0.5353 0.0842 -0.2497 -0.2770 55 N12 2py 0.1078 -0.0284 -0.1153 -0.0551 -0.0908 0.1428 0.2424 -0.3059 0.3175 -0.1934 56 N12 2py -0.1922 -0.0618 -0.3923 0.0953 -0.0688 0.0487 0.0500 -0.4119 0.4594 -0.1190 57 N12 2pz 0.0938 0.0883 0.2638 0.0539 0.1646 -0.4886 0.1301 0.2858 -0.2394 0.3636 58 N12 2pz -0.1576 0.0066 -0.2578 0.0675 0.1582 0.1158 -0.0170 -0.0488 0.0216 0.4591 59 N3 2py -0.0122 -0.0489 -0.2702 0.0635 0.0820 -0.1897 -0.4697 -0.0265 -0.0177 0.1538 60 N3 2py 0.0097 0.0213 -0.0491 0.0033 -0.0740 0.2374 -0.3542 -0.0587 -0.0511 0.2488 61 N45 1s -0.0284 -0.0044 0.0071 0.0227 0.0282 0.0091 0.0023 0.0016 0.0041 0.0129 62 N45 2px 0.0315 0.0700 -0.1252 -0.0020 -0.2848 -0.1680 0.0777 0.5745 0.3891 -0.3241 63 N45 2px 0.0403 -0.1265 0.1352 0.0519 0.3629 0.1981 -0.0042 0.2949 0.4335 -0.4331 64 N45 2py 0.1270 -0.0416 0.0643 -0.0957 -0.0898 -0.1245 -0.1235 -0.3463 -0.1858 -0.2264 65 N45 2py -0.1112 -0.1823 0.3750 -0.1980 0.1526 -0.1044 -0.2821 -0.4172 -0.0023 -0.1993 66 N45 2pz -0.0673 -0.1621 0.2118 -0.2290 -0.1598 -0.3192 -0.2130 -0.1333 0.1630 -0.4643 67 N45 2pz -0.0099 0.0961 -0.2282 0.1657 0.0469 0.2448 0.0189 0.0237 -0.0490 -0.5904 68 N6 2py 0.0396 -0.0774 0.1302 -0.0369 0.2241 0.1259 -0.1113 0.0822 0.4299 0.1915 69 N6 2py -0.0818 0.0281 0.0662 -0.1343 -0.2263 -0.1840 -0.0481 0.1085 0.3195 0.3045 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0006 -0.0052 0.0024 -0.0087 -0.0056 -0.0048 0.0057 0.0164 -0.0283 -0.0182 2 FE1 2py -0.0115 0.1256 -0.0293 0.2023 0.0578 0.0265 0.0000 -0.0074 0.0032 0.0103 3 FE1 2py 0.0194 -0.2398 0.0529 -0.4712 -0.1308 -0.0644 0.0070 0.0279 -0.0338 -0.0491 4 FE1 2py -0.0990 0.9209 -0.6971 2.3098 0.9234 0.0900 0.0483 -0.2357 0.0383 0.4863 5 FE1 2py -0.0848 0.6597 -0.1377 0.5258 0.4928 -0.4231 -0.2368 0.1565 0.5012 -0.2930 6 FE1 3d2- 0.0085 -0.0286 0.0108 0.0325 -0.0410 -0.0649 -0.0015 -0.0077 0.0169 -0.0019 7 FE1 3d2- -0.0469 0.1718 -0.0360 -0.1963 0.2265 0.3886 0.0122 0.0327 -0.1002 0.0094 8 FE1 3d2- 0.1210 -0.4584 -0.1139 0.0727 -1.8986 -2.4981 0.0008 0.1295 0.1242 -0.1900 9 FE1 3d1- 0.0027 -0.0256 0.0042 -0.0116 0.0229 0.0407 -0.0082 0.0046 0.0204 -0.0076 10 FE1 3d1- -0.0201 0.1652 -0.0147 0.0153 -0.1663 -0.1867 0.0464 -0.0188 -0.1293 0.0298 11 FE1 3d1- -0.0202 -0.1259 0.6143 -2.1657 1.1877 1.0309 -0.0559 -0.2137 0.3436 -0.3568 12 FE1 4f3- -0.0261 -0.0054 0.0019 0.0020 -0.0018 -0.0010 -0.0206 -0.0049 -0.0049 0.0017 13 FE1 4f2- 0.0077 -0.0111 0.0143 0.0710 0.0151 0.0107 -0.0034 0.0114 -0.0018 0.0056 14 FE1 4f1- -0.0009 0.0087 -0.0032 0.0463 -0.0045 0.0040 0.0058 -0.0185 -0.0035 0.0108 15 FE2 2py -0.0010 0.0053 -0.0101 0.0023 0.0096 -0.0030 0.0012 0.0232 -0.0261 -0.0012 16 FE2 2py 0.0305 -0.0803 0.2076 -0.0369 -0.0796 0.0024 0.0000 -0.0091 0.0027 -0.0098 17 FE2 2py -0.0592 0.1427 -0.4565 0.0754 0.1840 -0.0009 0.0034 0.0404 -0.0320 0.0315 18 FE2 2py 0.2480 -0.6761 1.9407 -0.8633 -0.9715 -0.2753 0.0406 -0.3136 0.0755 -0.3518 19 FE2 2py 0.1764 -0.5215 0.5750 -0.1194 -0.2797 -0.5254 0.0036 0.3013 -0.0007 0.3368 20 FE2 3d2- -0.0007 0.0326 0.0218 0.0109 0.0616 -0.0530 -0.0012 -0.0040 0.0123 0.0120 21 FE2 3d2- 0.0072 -0.1604 -0.1133 -0.0342 -0.3314 0.3077 0.0074 0.0124 -0.0709 -0.0673 22 FE2 3d2- -0.0059 0.3058 0.1740 0.0323 2.4383 -1.4909 -0.0516 0.3675 0.0509 0.2606 23 FE2 3d1- 0.0075 -0.0155 0.0287 -0.0034 0.0314 -0.0162 0.0025 -0.0055 -0.0100 -0.0166 24 FE2 3d1- -0.0431 0.1130 -0.1421 -0.0067 -0.1842 0.0468 -0.0142 0.0146 0.0764 0.0904 25 FE2 3d1- 0.1721 -0.0887 2.0797 -0.7329 1.1023 -0.5495 -0.0595 0.3290 -0.2203 -0.5912 26 FE2 4f3- -0.0221 -0.0043 0.0009 0.0004 -0.0010 -0.0004 0.0174 0.0044 0.0062 -0.0015 27 FE2 4f2- -0.0012 -0.0202 -0.0492 -0.0060 0.0149 0.0051 0.0040 -0.0123 0.0001 0.0082 28 FE2 4f1- 0.0011 0.0039 0.0305 -0.0053 -0.0063 0.0043 0.0028 -0.0159 0.0013 -0.0060 29 H23 1s 0.0131 -0.1874 -0.0471 -0.1011 0.1138 -0.6698 -0.2239 0.2922 0.5385 0.0746 30 H23 1s -0.0652 0.2734 -0.5820 -0.3259 -0.0606 0.8312 1.0249 -1.3225 -2.2632 -0.2345 31 O1 2py -0.2076 -0.0713 0.0415 0.0473 -0.0563 0.0290 -0.0082 0.0326 0.0087 -0.0039 32 O1 2py 0.5465 0.1957 -0.2072 -0.2477 0.1734 0.0606 0.0425 -0.1792 -0.0125 0.0242 33 O1 2py -1.5137 -0.3850 -0.5021 -0.5459 -0.4554 2.2170 0.0243 -0.0459 -0.2537 -0.0818 34 O1 3d2- 0.1178 0.0380 0.1336 0.1470 0.0116 -0.0933 -0.0107 0.0288 0.0016 -0.0017 35 O1 3d1- 0.0017 0.0118 0.0780 -0.0691 0.1241 0.0124 -0.0475 -0.0020 -0.0179 0.0066 36 O23 1s 0.0977 0.0870 1.1339 1.1976 -0.2376 0.5696 -0.0624 0.0365 0.0117 -0.0278 37 O23 1s 0.2344 0.1974 2.7158 2.9210 -0.5081 1.2031 -0.3021 0.3129 0.3008 -0.0505 38 O23 2px -0.3220 -0.0072 0.0236 -0.0182 0.0409 0.0195 0.0247 -0.0433 -0.0275 -0.0033 39 O23 2px 0.8900 0.0072 0.0687 0.2697 -0.1189 -0.2920 -0.0669 0.1626 0.0354 0.0060 40 O23 2px -2.1848 -0.1943 0.3378 0.2718 0.4039 -2.0716 0.5489 -0.7891 -0.9719 -0.0398 41 O23 2py 0.1917 0.0177 0.0346 0.0376 -0.0473 0.1327 0.0046 -0.0154 -0.0320 -0.0109 42 O23 2py -0.5037 -0.0666 -0.0409 0.0490 0.1590 -0.5053 0.0311 -0.0572 0.0515 0.0490 43 O23 2py 1.2019 0.1089 -1.1081 -0.8595 -0.2557 1.1808 1.0741 -1.4822 -2.2896 -0.2043 44 O23 2pz -0.0739 0.4290 0.0682 -0.1686 -0.0689 -0.0439 -0.0026 -0.0024 0.0127 -0.0289 45 O23 2pz 0.2023 -1.2262 -0.5093 0.9501 0.4291 0.2237 0.0137 0.0271 -0.0468 0.2038 46 O23 2pz -0.7326 4.1185 -0.5238 -0.0390 3.6880 0.5773 -0.1804 0.0289 0.3074 0.0488 47 O23 3d2- -0.0933 0.0284 0.0559 0.0591 -0.0034 0.1105 -0.0030 -0.0152 0.0241 0.0064 48 O23 3d1- -0.0267 0.1437 -0.0814 0.0984 0.1255 0.0168 0.0370 0.0146 0.0320 -0.0057 49 O23 3d0 0.0015 0.0016 0.0165 0.0004 -0.0045 0.0975 -0.0046 -0.0596 0.0596 0.0179 50 O23 3d1+ -0.0125 0.0682 -0.1379 0.1395 -0.0736 -0.0071 -0.0842 -0.0306 -0.0069 0.0025 51 O23 3d2+ -0.1515 -0.0241 0.1515 0.1457 0.0171 -0.1852 -0.0096 0.0440 -0.0079 -0.0071 52 N12 1s 0.0064 -0.0211 0.0320 -0.0856 0.0056 -0.0368 0.2864 0.1545 -1.0649 0.6639 53 N12 2px 0.2325 -0.0627 0.1029 0.0119 0.2943 0.1980 -0.6016 0.2048 -0.2171 -0.0044 54 N12 2px 0.3047 0.0508 0.1755 -0.0457 0.8131 0.9070 0.9191 -0.3648 0.2065 0.1010 55 N12 2py -0.1417 0.0845 0.0555 -0.4855 0.0076 -0.1758 0.2951 0.2211 -0.0074 -0.0166 56 N12 2py -0.2159 0.3207 -0.0215 0.0806 0.1998 0.0655 -0.3549 -0.3431 -0.2160 0.2327 57 N12 2pz 0.0156 -0.1145 -0.1323 0.3832 -0.2100 -0.0577 0.1437 -0.3840 -0.0993 0.2075 58 N12 2pz 0.0327 -0.1826 -0.2369 0.9819 -0.6683 -0.1998 -0.1218 0.5912 -0.1280 -0.1215 59 N3 2py 0.1025 0.1499 -0.0958 -0.3193 -0.2316 -0.2555 -0.2865 -0.2702 -0.0005 0.0515 60 N3 2py 0.1370 0.2021 -0.2010 0.0361 -0.5852 -0.7196 0.4029 0.4751 0.0048 -0.0687 61 N45 1s -0.0056 0.0346 -0.0640 0.0301 0.0365 -0.0298 0.0743 -0.0692 -0.5945 -1.2405 62 N45 2px 0.3238 0.2549 -0.0899 0.0725 -0.3014 0.0762 0.3735 0.5218 0.0434 -0.1370 63 N45 2px 0.3137 0.2102 -0.1608 0.0729 -0.9720 0.5156 -0.5170 -0.9407 -0.1049 0.0973 64 N45 2py -0.1896 -0.2501 -0.5058 0.1196 0.1315 -0.1599 -0.2764 0.0165 -0.1541 -0.0816 65 N45 2py -0.1254 -0.3720 0.0973 -0.0218 -0.2151 0.0464 0.4113 -0.0824 0.1396 -0.1625 66 N45 2pz 0.0247 -0.1616 -0.4494 0.1598 -0.1263 -0.0106 -0.1105 0.4634 -0.0141 0.1516 67 N45 2pz -0.0090 -0.2078 -0.9689 0.3108 -0.5104 -0.0160 0.1696 -0.7027 0.1359 0.0758 68 N6 2py 0.2235 -0.2580 -0.2026 -0.0148 0.3329 -0.1232 0.3028 -0.2348 0.1731 0.0085 69 N6 2py 0.2545 -0.2883 0.1551 -0.0851 0.7303 -0.4196 -0.4595 0.4611 -0.2711 -0.0546 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0208 0.0385 0.0248 -0.0610 0.0834 0.1027 -0.5289 0.9965 -0.5123 2 FE1 2py -0.0010 0.0044 0.0045 -0.0179 0.0168 0.0684 -0.3586 0.6806 -0.3714 3 FE1 2py -0.0254 0.0399 0.0203 -0.0338 0.0753 -0.0426 0.2047 -0.3954 0.2595 4 FE1 2py 0.0284 0.0320 -0.0829 0.2777 -0.5746 -0.6717 -0.1074 0.2372 -0.6156 5 FE1 2py 0.0824 -0.1704 -0.0261 0.0255 0.0790 2.0450 1.4659 -0.6049 -2.5435 6 FE1 3d2- -0.0006 -0.0012 -0.0006 0.0055 -0.0027 0.0020 0.0023 -0.0012 -0.0027 7 FE1 3d2- 0.0144 -0.0160 -0.0207 -0.0480 0.0191 -0.0055 -0.0084 0.0145 0.0138 8 FE1 3d2- -0.3053 0.6045 1.3265 0.4711 0.3193 -0.5784 -0.2940 0.0417 0.6621 9 FE1 3d1- -0.0025 0.0009 -0.0040 0.0003 -0.0030 0.0038 -0.0007 -0.0035 -0.0027 10 FE1 3d1- 0.0217 -0.0148 0.0637 0.0053 0.0338 -0.0110 0.0001 0.0307 0.0266 11 FE1 3d1- -0.1558 0.0486 -1.1483 -0.7050 0.3815 -0.2818 -0.1402 0.0513 0.6224 12 FE1 4f3- 0.0152 0.0094 -0.0004 0.0002 -0.0004 0.0003 -0.0008 0.0002 0.0011 13 FE1 4f2- 0.0049 -0.0072 0.0081 0.0029 -0.0051 -0.0010 -0.0041 0.0010 0.0013 14 FE1 4f1- 0.0016 -0.0010 -0.0094 -0.0030 0.0013 -0.0025 -0.0013 -0.0017 -0.0009 15 FE2 2py -0.0125 0.0273 -0.0130 0.0920 0.0138 0.1035 0.9043 0.7096 0.4658 16 FE2 2py -0.0042 0.0065 -0.0031 0.0212 -0.0002 0.0710 0.6142 0.4862 0.3400 17 FE2 2py -0.0064 0.0211 -0.0104 0.0703 0.0229 -0.0476 -0.3510 -0.2849 -0.2422 18 FE2 2py -0.1475 0.1889 0.0165 -0.5549 -0.1426 -0.5981 0.2243 0.1887 0.5643 19 FE2 2py -0.1034 0.0918 0.1013 -0.0653 -0.0220 1.8424 -1.5872 0.2172 2.6143 20 FE2 3d2- -0.0020 0.0010 -0.0022 -0.0055 0.0027 0.0008 -0.0030 0.0003 0.0039 21 FE2 3d2- 0.0225 -0.0257 0.0270 0.0354 -0.0285 0.0040 0.0146 0.0067 -0.0188 22 FE2 3d2- -0.3619 0.5777 -1.1094 -0.1416 0.6062 -0.5381 0.3257 -0.1396 -0.6746 23 FE2 3d1- 0.0031 -0.0042 -0.0060 0.0040 0.0037 -0.0015 0.0016 0.0024 -0.0055 24 FE2 3d1- -0.0172 0.0244 0.0683 -0.0173 -0.0277 -0.0025 -0.0125 -0.0212 0.0343 25 FE2 3d1- -0.1507 0.1193 -1.0143 -0.7207 0.3307 0.2970 -0.1584 0.0294 0.6700 26 FE2 4f3- 0.0169 0.0092 0.0000 -0.0004 -0.0004 -0.0002 -0.0004 0.0001 0.0007 27 FE2 4f2- -0.0014 0.0034 0.0066 0.0021 -0.0003 0.0011 -0.0038 0.0007 0.0014 28 FE2 4f1- 0.0003 0.0000 0.0047 0.0028 -0.0011 -0.0011 0.0015 -0.0010 0.0022 29 H23 1s 0.2691 -0.5615 -0.0367 0.1323 0.2006 0.0896 -0.0458 -0.0302 0.0435 30 H23 1s -1.5304 3.0791 0.1775 -0.6817 -1.1675 -1.8395 0.2034 -0.0619 -0.2268 31 O1 2py 0.0028 -0.0088 0.0058 -0.0028 -0.0102 -0.0177 -0.0009 0.0028 0.0032 32 O1 2py -0.0419 0.0002 -0.0375 0.0179 0.0619 0.1524 0.0025 -0.0286 -0.0134 33 O1 2py 0.5752 -0.0722 -0.0578 -0.2147 -0.5289 -1.0230 0.0109 0.1185 0.0012 34 O1 3d2- -0.0186 -0.0169 0.0044 -0.0001 -0.0060 0.0250 0.0013 0.0057 -0.0010 35 O1 3d1- -0.0058 0.0046 -0.0430 -0.0135 0.0077 -0.0011 0.0098 -0.0018 0.0024 36 O23 1s 0.1951 -0.3417 -0.0278 -0.1136 -0.2936 0.3684 -0.0049 0.0346 0.0156 37 O23 1s 0.7795 -1.4290 -0.1234 -0.2298 -0.7605 1.3020 -0.0307 0.2050 0.0440 38 O23 2px -0.0002 -0.0001 -0.0082 0.0062 0.0179 0.0240 0.0061 0.0223 -0.0055 39 O23 2px -0.1314 0.0977 0.0547 -0.0595 -0.1741 -0.2406 -0.0075 -0.0471 0.0064 40 O23 2px -0.3860 2.4779 0.1003 -0.1433 -0.0120 -1.7514 0.1280 0.0179 -0.1016 41 O23 2py 0.0164 -0.0207 -0.0021 0.0060 0.0117 0.0062 0.0082 0.0448 -0.0034 42 O23 2py -0.1354 0.3092 0.0103 -0.0825 -0.1821 -0.1089 -0.0089 -0.1404 -0.0096 43 O23 2py -1.8105 2.6874 0.1502 -0.5448 -1.0624 -5.1058 0.2638 0.2682 -0.2272 44 O23 2pz -0.0001 -0.0093 0.0450 -0.0494 0.0202 0.0045 -0.0069 0.0037 0.0181 45 O23 2pz 0.0097 0.0335 -0.2909 0.3998 -0.1977 -0.0113 -0.0720 0.0030 -0.1754 46 O23 2pz 0.1228 -0.3728 -0.8507 -1.4659 0.8255 -0.0633 1.2352 -0.3427 -2.4227 47 O23 3d2- 0.0196 0.0122 -0.0041 -0.0037 -0.0054 0.0200 0.0001 -0.0066 0.0029 48 O23 3d1- 0.0107 -0.0186 -0.0087 0.0004 0.0009 -0.0039 0.0285 -0.0118 -0.0390 49 O23 3d0 0.0271 -0.0542 -0.0152 -0.0099 -0.0223 -0.0024 -0.0015 0.0018 0.0050 50 O23 3d1+ 0.0064 -0.0127 0.0436 0.0182 -0.0065 -0.0005 0.0036 -0.0045 -0.0237 51 O23 3d2+ 0.0399 0.0195 0.0045 -0.0022 -0.0045 0.0182 0.0008 0.0104 -0.0012 52 N12 1s 0.3942 -0.4998 0.1468 0.1018 -0.0690 0.1591 0.1256 -0.0666 -0.2335 53 N12 2px 0.4047 0.2537 0.3820 0.0594 0.0623 -0.0356 -0.0069 -0.0064 -0.0007 54 N12 2px -0.6763 -0.5647 -1.1634 -0.2504 -0.2086 0.0373 -0.0412 0.0795 0.0243 55 N12 2py -0.1980 -0.1785 -0.0111 0.1968 -0.5019 0.0978 0.0351 0.0057 -0.1212 56 N12 2py 0.4314 0.2223 0.0659 -0.4060 1.0519 -0.6842 -0.2711 0.0993 0.5413 57 N12 2pz 0.0651 -0.1123 -0.2809 -0.2313 0.5034 0.0826 0.0502 -0.0228 -0.0383 58 N12 2pz -0.0541 0.1981 0.8796 0.7164 -1.2188 -0.5391 -0.3456 0.1849 0.2970 59 N3 2py 0.2419 0.1035 -0.3592 0.0252 -0.2951 0.0814 0.0140 0.0110 -0.0466 60 N3 2py -0.4238 -0.1589 1.0965 0.0531 0.6971 -0.3838 -0.0781 -0.0244 0.2179 61 N45 1s 0.2319 -0.3711 -0.1783 -0.0455 0.0299 0.1337 -0.1409 -0.0019 0.2213 62 N45 2px 0.4355 0.3035 -0.3198 -0.0434 0.0907 -0.0315 0.0126 -0.0113 -0.0076 63 N45 2px -0.6599 -0.6889 0.9907 0.1330 -0.3466 0.0303 0.0483 0.0639 -0.0228 64 N45 2py -0.2426 -0.2350 0.0604 -0.4835 -0.1661 0.0811 -0.0164 0.0202 0.0993 65 N45 2py 0.4739 0.3482 -0.1922 1.0147 0.3511 -0.6157 0.2682 -0.0454 -0.5244 66 N45 2pz -0.0682 0.0448 -0.1746 -0.5906 -0.1355 -0.0747 0.0709 -0.0087 -0.0527 67 N45 2pz 0.1398 -0.0883 0.6658 1.4410 0.1734 0.4743 -0.4183 0.0164 0.3268 68 N6 2py 0.3247 0.0509 0.2875 -0.2461 -0.1697 0.0699 -0.0184 0.0207 0.0605 69 N6 2py -0.6317 -0.0030 -0.9163 0.4727 0.4917 -0.3365 0.0916 -0.0799 -0.2534 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1193 2.3328 0.4656 0.9307 1.8297 3.6581 0.0627 0.0314 0.0628 0.0313 2px 2.0898 2.2043 0.0000 0.0000 1.5312 3.6184 0.6080 0.3492 0.5682 1.1730 2pz 2.2698 2.4525 0.0000 0.0000 1.6510 3.2787 1.2608 1.5743 1.1558 0.5871 3d0 1.9643 1.0556 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1179 1.2413 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0501 1.1104 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0900 2.1867 0.0000 0.0000 1.9054 3.2393 1.8314 -0.0145 1.7381 -0.0179 3d2- 1.0382 1.1098 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1292 1.2314 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8838 14.9390 0.4656 0.9307 6.9398 13.8395 3.7630 1.9403 3.5249 1.7734 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17964259 0.00000000 -4.10903516 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.17850876 0.00000000 -2.12482288 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59064079 0.00000000 0.92793183 -214.59721841 0.00000000 -454.32487191 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.54451179 0.00000000 0.92785559 -30.55944683 0.00000000 2.60770974 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87040437 0.00000000 1.39189775 119.86053794 0.00000000 -239.73094231 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.56864325 0.00000000 1.39178338 -16.59104580 0.00000000 33.15968905 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations17534.4727476.47 Properties 963.81 1065.37 Gradients 0.00 0.00 Total time20501.9739008.74 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 38.91 4.00 77.81 2.00 38.91 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 200.79 27.00 174.40 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18698.0025339512.23 8864.0011677233.84 60 LUSCR2 22974.69 3952.00 856311.55 126.00 21535.78 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37355.0028754595.09 13784.0011963333.06 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1563.98 0.08 SIGMA1 14163 12.95 0.00 CNTRCT 390 205.15 0.01 SBDIAG 1 7359.20 0.36 PCG 1 425.14 0.02 SIGMA 13 9448.76 0.46 DIADNS 26 571.50 0.03 TRDNS2O 1 285.72 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 20501.97 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 19:09:42 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 19:09:44 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe52/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe72 Taches=automolcas CurrDir=/home/yannick/calculs/Fe72 WorkDir=/work1/yannick/Fe72/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe72/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: automolcas at Sat Dec 28 08:21:09 CET 2002 Input File: /home/yannick/calculs/Fe72/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link ONEREL /work1/yannick/Fe72/molcas/Fe72.OneRel Making symbolic link COMREL /work1/yannick/Fe72/molcas/Fe72.ComRel Making symbolic link BASINT /work1/yannick/Fe72/molcas/Fe72.BasInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link SYMINFO /work1/yannick/Fe72/molcas/Fe72.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe72/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe72/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe72/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe72/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe72/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe72/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe72/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe72/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe72/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe72/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe72/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: seward at Sat Dec 28 08:21:09 CET 2002 Input File: yannick.temp_interpret.31907 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 08:21:09 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0944862994 H23 -2.4500297442 -4.2435686800 0.0944862994 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0944862994 O23 -1.4874033256 -2.5760744676 0.0944862994 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.094486 2.593000 0.000000 0.050000 4 H23 -2.450030 -4.243569 0.094486 -1.296500 -2.245600 0.050000 5 H23 -2.450030 4.243569 0.094486 -1.296500 2.245600 0.050000 6 O1 2.974618 0.000000 0.094486 1.574100 0.000000 0.050000 7 O23 -1.487403 -2.576074 0.094486 -0.787100 -1.363200 0.050000 8 O23 -1.487403 2.576074 0.094486 -0.787100 1.363200 0.050000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.404275 5.486655 0.000000 4 H23 5.404269 5.486649 8.487148 0.000000 5 H23 5.404269 5.486649 8.487148 8.487137 0.000000 6 O1 3.747527 3.865379 1.925442 6.887284 6.887284 0.000000 7 O23 3.747551 3.865402 6.887368 1.925406 6.887248 5.152261 8 O23 3.747551 3.865402 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.403609 9.520292 6.403658 5.687233 10 N12 4.157378 7.928509 6.403609 6.403658 9.520292 5.687233 11 N3 4.157432 7.928538 9.520356 6.403639 6.403639 7.904027 12 N45 7.928509 4.157378 6.543722 9.615095 6.543771 5.844546 13 N45 7.928509 4.157378 6.543722 6.543771 9.615095 5.844546 14 N6 7.928538 4.157432 9.615158 6.543752 6.543752 8.017964 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.903997 5.687322 0.000000 10 N12 5.687322 7.903997 5.847568 0.000000 11 N3 5.687232 5.687232 5.847684 5.847684 0.000000 12 N45 8.017934 5.844633 9.599808 11.240568 11.240628 0.000000 13 N45 5.844633 8.017934 11.240568 9.599808 11.240628 5.847568 14 N6 5.844545 5.844545 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.859819 2.903413 0.000000 4 H23 2.859816 2.903410 4.491206 0.000000 5 H23 2.859816 2.903410 4.491206 4.491200 0.000000 6 O1 1.983106 2.045470 1.018900 3.644594 3.644594 0.000000 7 O23 1.983119 2.045483 3.644639 1.018881 3.644575 2.726459 8 O23 1.983119 2.045483 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.388644 5.037922 3.388670 3.009554 10 N12 2.199990 4.195587 3.388644 3.388670 5.037922 3.009554 11 N3 2.200019 4.195602 5.037956 3.388660 3.388660 4.182631 12 N45 4.195587 2.199990 3.462789 5.088090 3.462815 3.092801 13 N45 4.195587 2.199990 3.462789 3.462815 5.088090 3.092801 14 N6 4.195602 2.200019 5.088123 3.462805 3.462805 4.242924 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.182615 3.009601 0.000000 10 N12 3.009601 4.182615 3.094400 0.000000 11 N3 3.009554 3.009554 3.094461 3.094461 0.000000 12 N45 4.242908 3.092847 5.080000 5.948253 5.948285 0.000000 13 N45 3.092847 4.242908 5.948253 5.080000 5.948285 3.094400 14 N6 3.092800 3.092800 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.67329964 au Total Nuclear Potential Energy 375.67329964 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992860 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.10 0.02 ONEEL_ 11 132.00 0.04 M1INT 336 0.20 0.00 DRV2EL 1 2403.30 0.75 SORT2 1 604.40 0.19 - - - - - - - - - - - - - - - - - - - - - - - - Total 3202.40 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2403.29 k2 3.26 Seward 3202.40 Communication 0.00 Elapsed times: 1 k4 4727.12 k2 3.40 Seward 20728.87 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70845. AO_ShlQ_Proc 70685. AO_ShlQ_Skip 160. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sat Dec 28 08:55:43 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link EXTRACT /work1/yannick/Fe72/molcas/Fe72.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link VBWFN /work1/yannick/Fe72/molcas/Fe72.VbWfn Making symbolic link TRAINT /work1/yannick/Fe72/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe72/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe72/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe72/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe72/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe72/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe72/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe72/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe72/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe72/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe72/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe72/molcas/Fe72.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe72/molcas/Fe72.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe72/molcas/Fe72.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe72/molcas/Fe72.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe72/molcas/Fe72.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe72/molcas/Fe72.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe72/molcas/Fe72.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe72/molcas/Fe72.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe72/molcas/Fe72.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe72/molcas/Fe72.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe72/molcas/Fe72.GV.off Making symbolic link GV1.off /work1/yannick/Fe72/molcas/Fe72.GV1.off Existing file returncode --- Start Module: rasscf at Sat Dec 28 08:55:45 CET 2002 Input File: yannick.temp_interpret.1405 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 08:55:46 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 08:21:15 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 6 1 -303.61536304 0.00E+00 9 113 1 0.51E-01 -0.54E-02 0.94 0.00 SX NO 13.18 2 37 6 1 -303.61665488 -0.13E-02 11 47 1 0.65E-02 -0.41E-02 0.93 1.74 LS YES 6.81 3 1 6 1 -303.61696575 -0.31E-03 9 113 1 -0.36E-01 -0.39E-02 0.93 1.06 QN YES 6.71 4 1 6 1 -303.61712439 -0.16E-03 9 113 1 -0.74E-02 -0.20E-02 0.94 1.51 LS YES 6.79 5 3 6 1 -303.61714520 -0.21E-04 9 113 1 0.71E-02 0.49E-02 0.94 1.01 QN YES 6.73 6 3 6 1 -303.61716873 -0.24E-04 9 113 1 0.46E-02 0.49E-02 0.94 1.40 QN YES 6.79 7 1 5 1 -303.61717396 -0.52E-05 16 27 1 -0.36E-03 0.32E-02 0.94 1.20 QN YES 6.78 8 1 5 1 -303.61717477 -0.82E-06 9 113 1 -0.55E-03 0.19E-02 0.94 1.60 LS YES 6.77 9 5 5 1 -303.61717492 -0.14E-06 9 113 1 -0.74E-03 0.11E-02 0.94 1.00 QN YES 6.71 10 6 5 1 -303.61717507 -0.15E-06 9 113 1 -0.17E-03 0.62E-03 0.94 1.55 LS YES 6.75 11 1 4 1 -303.61717509 -0.25E-07 9 113 1 0.14E-03 0.35E-03 0.94 1.10 QN YES 6.76 12 7 4 1 -303.61717511 -0.15E-07 9 113 1 0.71E-04 0.38E-03 0.94 1.61 QN YES 6.78 13 7 4 1 -303.61717511 -0.81E-08 9 113 1 -0.20E-04 -0.74E-04 0.94 1.10 QN YES 6.76 Convergence after 13 iterations 14 6 4 1 -303.61717512 -0.11E-08 9 113 1 -0.15E-04 -0.74E-04 0.94 1.10 QN YES 6.77 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.617175 conf/sym 111111 2222 Coeff Weight 1 22uuu0 uuuu -0.33849 0.11457 15 u2u20u uuuu -0.33033 0.10912 22 u2duuu uuuu 0.23315 0.05436 27 u2uduu uuuu 0.13546 0.01835 38 u2uudu uuuu -0.09550 0.00912 42 u2u02u uuuu 0.34198 0.11695 73 u2uuuu 2uu0 -0.33809 0.11431 77 u2uuuu u20u -0.34184 0.11685 79 u2uuud uuuu 0.07453 0.00555 80 u2uuuu duuu -0.06022 0.00363 81 u2uuuu uduu 0.05116 0.00262 84 u2uuuu u02u 0.33082 0.10944 89 u2uuuu 0uu2 0.33290 0.11082 152 02uuu2 uuuu -0.33207 0.11027 Natural orbitals and occupation numbers for root 1 sym 1: 1.004315 1.999715 1.000246 0.992171 1.007849 0.995705 sym 2: 1.003483 1.007417 0.992583 0.996517 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.61717512 RASSCF energy -303.61717512 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.600E-04 Max non-diagonal density matrix element -0.738E-04 Maximum BLB matrix element -0.154E-04 (orbital pair 9, 113 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.61717512 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8487 -4.5204 -3.2748 -3.2707 -2.9694 -2.9679 -1.5538 -1.5370 -0.9709 -0.9135 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0004 0.4298 -0.0006 0.0000 0.0003 -0.0014 0.0197 0.0027 -0.0316 -0.0016 2 FE1 1s -0.0007 0.7565 -0.0008 0.0000 0.0006 -0.0036 0.0413 0.0056 -0.0665 -0.0033 3 FE1 1s -0.0006 0.5148 -0.0024 -0.0002 0.0002 0.0020 0.0288 0.0041 -0.0540 -0.0027 4 FE1 1s 0.0024 0.0318 0.0078 -0.0009 0.0009 -0.0087 -0.0637 -0.0095 0.0495 -0.0022 5 FE1 1s -0.0065 -0.0221 0.0384 0.0044 -0.0011 0.0059 0.0146 0.0132 -0.0711 0.0015 6 FE1 1s 0.0000 0.0003 0.0043 0.0003 -0.0001 -0.0018 0.0042 0.0013 0.0069 0.0013 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1104 -0.0096 0.0007 -0.0048 -0.0004 0.0062 8 FE1 2px 0.0000 0.0006 0.0000 -0.0006 -0.7305 -0.0636 0.0047 -0.0336 -0.0026 0.0438 9 FE1 2px 0.0001 0.0002 0.0000 0.0001 -0.3953 -0.0338 0.0017 -0.0120 -0.0014 0.0192 10 FE1 2px -0.0003 -0.0002 0.0000 -0.0044 -0.0059 -0.0004 -0.0017 0.0158 0.0013 -0.0061 11 FE1 2px -0.0005 0.0003 0.0001 -0.0009 -0.0001 -0.0003 0.0015 -0.0038 -0.0002 -0.0064 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 0.0094 -0.1095 -0.0053 -0.0007 0.0075 0.0003 13 FE1 2pz -0.0002 -0.0024 -0.0050 -0.0002 0.0624 -0.7251 -0.0365 -0.0049 0.0530 0.0021 14 FE1 2pz -0.0001 -0.0006 -0.0030 0.0000 0.0350 -0.4000 -0.0151 -0.0019 0.0229 0.0005 15 FE1 2pz -0.0010 -0.0085 -0.0128 -0.0001 -0.0001 -0.0009 0.0130 0.0014 -0.0045 0.0033 16 FE1 2pz 0.0006 0.0038 -0.0114 -0.0009 0.0003 0.0026 -0.0079 -0.0038 0.0177 0.0004 17 FE1 3d0 0.0023 0.0313 -0.0003 0.0000 0.0037 -0.0166 0.0062 0.0047 0.0090 -0.0197 18 FE1 3d0 0.0011 0.0175 0.0034 0.0001 0.0019 -0.0076 0.0036 0.0021 0.0049 -0.0074 19 FE1 3d0 0.0019 0.0069 -0.0022 -0.0006 0.0013 -0.0089 0.0017 -0.0020 0.0117 -0.0015 20 FE1 3d1+ -0.0001 -0.0022 0.0000 -0.0001 -0.0005 0.0014 0.0013 -0.0140 -0.0014 0.0444 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0009 -0.0012 0.0009 0.0012 -0.0105 -0.0005 0.0197 22 FE1 3d1+ 0.0010 0.0003 -0.0006 0.0010 -0.0003 -0.0004 -0.0014 0.0023 0.0009 -0.0088 23 FE1 3d2+ 0.0001 0.0002 0.0000 0.0000 0.0006 -0.0002 -0.0012 0.0094 0.0008 -0.0162 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0004 0.0068 -0.0006 -0.0047 25 FE1 3d2+ 0.0012 -0.0004 -0.0008 -0.0030 -0.0007 0.0005 -0.0020 0.0035 0.0032 -0.0267 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0007 -0.0026 -0.0005 -0.0001 -0.0002 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0010 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0009 0.0000 0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0000 30 FE2 1s 0.4365 0.0003 0.0018 0.0001 0.0001 -0.0007 0.0204 0.0028 -0.0519 -0.0029 31 FE2 1s 0.7796 0.0003 0.0028 0.0002 0.0000 -0.0004 0.0440 0.0061 -0.1135 -0.0062 32 FE2 1s 0.5037 0.0010 0.0047 -0.0001 0.0006 -0.0045 0.0321 0.0044 -0.0935 -0.0063 33 FE2 1s 0.0069 -0.0046 -0.0090 0.0004 -0.0017 0.0135 -0.1043 -0.0141 0.2163 0.0159 34 FE2 1s 0.0023 0.0137 -0.0415 -0.0037 0.0012 -0.0054 0.0033 -0.0108 0.0045 -0.0040 35 FE2 1s 0.0007 0.0002 -0.0039 -0.0005 0.0001 0.0009 -0.0018 -0.0009 0.0087 -0.0004 36 FE2 2px 0.0000 0.0000 0.0039 -0.1127 0.0001 0.0000 0.0006 -0.0043 -0.0002 0.0062 37 FE2 2px 0.0001 0.0000 0.0257 -0.7493 0.0010 0.0001 0.0041 -0.0305 -0.0016 0.0449 38 FE2 2px 0.0000 0.0000 0.0131 -0.3817 0.0006 0.0000 0.0012 -0.0072 -0.0006 0.0097 39 FE2 2px -0.0001 0.0001 0.0006 0.0045 -0.0003 -0.0003 -0.0054 0.0309 0.0029 -0.0622 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 -0.0001 0.0000 0.0006 -0.0005 0.0001 0.0100 41 FE2 2pz -0.0003 0.0000 0.1125 0.0039 0.0001 -0.0012 0.0048 0.0006 -0.0064 -0.0001 42 FE2 2pz -0.0019 -0.0002 0.7478 0.0258 0.0007 -0.0082 0.0336 0.0045 -0.0461 -0.0010 43 FE2 2pz -0.0019 0.0001 0.3840 0.0132 0.0004 -0.0042 0.0103 0.0015 -0.0056 0.0004 44 FE2 2pz -0.0011 -0.0043 -0.0172 -0.0004 -0.0013 0.0108 -0.0428 -0.0069 0.0255 0.0014 45 FE2 2pz 0.0004 0.0024 -0.0117 -0.0012 0.0002 -0.0015 -0.0010 -0.0025 -0.0292 -0.0051 46 FE2 3d0 0.0009 0.0027 -0.0008 0.0001 0.0003 -0.0010 -0.0014 0.0001 0.0221 0.0003 47 FE2 3d0 0.0009 0.0007 -0.0025 -0.0003 -0.0004 0.0042 -0.0036 -0.0006 0.0194 0.0007 48 FE2 3d0 -0.0067 -0.0017 -0.0033 0.0036 -0.0004 0.0029 0.0025 0.0020 -0.0227 0.0060 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0027 0.0201 0.0036 -0.0883 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0020 -0.0005 -0.0001 -0.0021 0.0165 0.0024 -0.0522 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0030 0.0002 0.0000 -0.0019 0.0026 0.0023 -0.0389 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0007 0.0000 -0.0001 -0.0015 0.0128 0.0011 -0.0375 53 FE2 3d2+ 0.0001 0.0000 -0.0002 0.0005 -0.0002 -0.0001 -0.0012 0.0098 0.0003 -0.0211 54 FE2 3d2+ 0.0000 0.0002 0.0001 0.0014 -0.0006 -0.0001 -0.0006 0.0063 0.0043 -0.0254 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0006 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0004 0.0000 59 H1 1s 0.0003 0.0009 -0.0001 0.0002 0.0002 -0.0003 -0.0739 0.0843 -0.1301 0.1780 60 H1 1s -0.0001 -0.0003 0.0012 0.0011 0.0006 -0.0005 -0.0013 0.0095 -0.0504 0.0776 61 H23 1s 0.0004 0.0011 -0.0002 -0.0004 0.0000 -0.0003 -0.1105 -0.1091 -0.2344 -0.1948 62 H23 1s 0.0007 -0.0013 0.0026 -0.0012 -0.0002 -0.0012 -0.0021 -0.0094 -0.0858 -0.0832 63 O1 1s -0.0003 -0.0004 -0.0013 0.0018 0.0041 -0.0029 0.2961 -0.3232 -0.0077 0.0540 64 O1 1s 0.0001 -0.0021 0.0045 -0.0045 -0.0045 0.0020 -0.3472 0.3856 0.0169 -0.0888 65 O1 2px -0.0002 0.0005 -0.0020 0.0022 0.0036 -0.0029 -0.0155 0.0272 -0.2776 0.3836 66 O1 2px -0.0009 0.0022 -0.0033 0.0011 0.0021 -0.0028 -0.0044 0.0057 -0.2255 0.3202 67 O1 2px 0.0000 0.0030 -0.0006 -0.0007 0.0005 0.0004 -0.0224 0.0115 -0.0197 0.0573 68 O1 2pz -0.0003 0.0026 -0.0015 0.0023 -0.0030 0.0006 0.0029 -0.0023 -0.0281 0.0280 69 O1 2pz 0.0001 0.0015 -0.0022 0.0034 -0.0027 0.0004 0.0019 -0.0037 -0.0180 0.0183 70 O1 2pz 0.0025 0.0045 -0.0043 0.0020 0.0012 -0.0040 0.0009 0.0003 0.0302 0.0031 71 O1 3d0 0.0001 0.0000 -0.0002 -0.0004 -0.0004 -0.0003 0.0033 -0.0038 0.0063 -0.0093 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0008 -0.0004 0.0005 0.0019 -0.0018 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0075 0.0112 74 O23 1s -0.0005 -0.0016 -0.0025 -0.0018 -0.0031 -0.0065 0.4472 0.4238 -0.0060 -0.0543 75 O23 1s 0.0009 -0.0028 0.0081 0.0052 0.0043 0.0042 -0.5231 -0.5031 0.0241 0.0917 76 O23 2px 0.0003 0.0001 0.0018 0.0005 0.0004 0.0030 0.0088 0.0210 0.2536 0.1134 77 O23 2px 0.0008 -0.0015 0.0033 -0.0014 -0.0012 0.0022 0.0022 0.0045 0.2047 0.1015 78 O23 2px 0.0018 -0.0032 0.0007 -0.0036 0.0009 -0.0003 0.0139 0.0132 0.0217 0.0024 79 O23 2py 0.0004 0.0008 0.0032 0.0026 0.0030 0.0051 0.0182 0.0245 0.4293 0.4179 80 O23 2py 0.0017 -0.0020 0.0055 0.0016 0.0025 0.0036 0.0056 0.0055 0.3483 0.3445 81 O23 2py -0.0005 -0.0051 0.0024 0.0000 0.0001 -0.0011 0.0331 0.0158 0.0222 0.0653 82 O23 2pz -0.0004 0.0072 -0.0028 -0.0024 0.0034 0.0010 0.0056 0.0042 -0.0585 -0.0327 83 O23 2pz -0.0001 0.0049 -0.0039 -0.0042 0.0033 0.0003 0.0045 0.0061 -0.0402 -0.0226 84 O23 2pz 0.0072 0.0090 -0.0109 -0.0056 0.0003 -0.0079 0.0015 -0.0090 0.0619 -0.0022 85 O23 3d2- 0.0004 0.0005 0.0011 0.0000 -0.0001 0.0013 -0.0157 -0.0143 -0.0112 -0.0115 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0014 0.0013 0.0016 0.0007 0.0006 -0.0033 -0.0021 87 O23 3d0 0.0001 0.0000 -0.0004 0.0004 0.0005 -0.0006 0.0050 0.0049 0.0111 0.0102 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0001 0.0009 0.0001 0.0001 -0.0020 -0.0007 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0010 -0.0008 0.0090 0.0090 0.0071 0.0040 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0010 -0.0016 -0.0017 -0.0005 0.0065 0.0016 91 N12 2px 0.0000 0.0001 0.0000 0.0000 0.0006 0.0014 0.0026 0.0009 -0.0136 -0.0038 92 N12 2px -0.0001 0.0002 -0.0009 0.0004 0.0021 0.0008 0.0040 -0.0070 -0.0092 0.0090 93 N12 2py 0.0000 0.0002 0.0000 0.0000 0.0013 0.0024 0.0047 0.0005 -0.0238 -0.0063 94 N12 2py 0.0010 0.0007 -0.0022 -0.0010 0.0010 0.0008 0.0033 0.0023 -0.0117 -0.0121 95 N12 2pz 0.0000 0.0011 0.0000 0.0000 0.0012 0.0013 0.0045 0.0006 -0.0205 -0.0050 96 N12 2pz -0.0001 -0.0013 0.0010 -0.0003 0.0009 0.0045 0.0022 0.0003 -0.0197 -0.0026 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0010 -0.0001 0.0031 -0.0002 98 N3 2px 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0008 -0.0017 -0.0003 0.0075 -0.0009 99 N3 2px -0.0001 -0.0024 0.0010 -0.0003 -0.0004 0.0018 -0.0004 -0.0007 -0.0003 -0.0005 100 N3 2pz 0.0001 0.0011 0.0000 0.0000 -0.0013 0.0003 0.0033 0.0008 -0.0144 0.0012 101 N3 2pz 0.0002 -0.0008 0.0003 0.0003 -0.0032 0.0020 0.0034 0.0018 -0.0156 -0.0010 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0020 -0.0007 0.0241 0.0107 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0031 0.0014 -0.0571 -0.0262 104 N45 2px -0.0023 -0.0005 0.0026 0.0019 0.0005 0.0005 0.0041 -0.0061 -0.0471 -0.0262 105 N45 2py 0.0001 -0.0007 0.0021 0.0014 -0.0001 0.0002 0.0055 0.0013 -0.0986 -0.0450 106 N45 2py -0.0035 -0.0006 0.0039 0.0027 -0.0005 0.0007 0.0053 0.0046 -0.0748 -0.0401 107 N45 2pz 0.0000 0.0004 -0.0016 -0.0012 0.0000 -0.0002 -0.0051 -0.0012 0.0808 0.0362 108 N45 2pz -0.0011 0.0020 -0.0029 0.0003 0.0001 -0.0010 0.0058 -0.0002 0.0744 0.0454 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0011 0.0003 0.0127 -0.0074 110 N6 2px 0.0000 0.0004 -0.0013 0.0014 0.0000 -0.0001 -0.0033 0.0005 0.0602 -0.0356 111 N6 2px 0.0016 0.0004 -0.0019 0.0014 0.0001 -0.0005 -0.0030 -0.0015 0.0485 -0.0388 112 N6 2pz 0.0000 0.0002 -0.0009 0.0010 0.0000 -0.0001 -0.0026 0.0001 0.0426 -0.0245 113 N6 2pz -0.0001 0.0008 -0.0016 0.0022 0.0001 -0.0004 0.0012 0.0009 0.0401 -0.0276 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8956 -0.8312 -0.8113 -0.7877 -0.7693 -0.7447 -0.7153 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0043 1.9997 1.0002 1 FE1 1s -0.0322 -0.0037 -0.0436 -0.0023 -0.0009 0.0072 0.0062 0.0010 0.0272 -0.0030 2 FE1 1s -0.0707 -0.0069 -0.0828 -0.0046 -0.0020 0.0116 0.0101 0.0024 0.0502 -0.0055 3 FE1 1s -0.0468 -0.0102 -0.1157 -0.0049 -0.0025 0.0236 0.0221 0.0019 0.0499 -0.0120 4 FE1 1s -0.0065 0.0221 0.0791 0.0037 0.0265 0.1764 0.0175 0.0022 -0.1273 0.0415 5 FE1 1s 0.0532 -0.1640 -0.1026 0.0232 -0.0746 -0.4894 -0.0376 -0.0478 0.1494 0.0186 6 FE1 1s -0.0677 -0.0104 0.0050 -0.0025 -0.0049 0.0413 0.0599 -0.0068 -0.0067 0.0059 7 FE1 2px -0.0002 0.0019 -0.0014 0.0092 0.0035 0.0017 -0.0048 -0.0006 -0.0010 0.0003 8 FE1 2px -0.0015 0.0132 -0.0099 0.0655 0.0246 0.0118 -0.0339 -0.0043 -0.0069 0.0022 9 FE1 2px -0.0017 0.0105 -0.0092 0.0293 0.0166 0.0168 -0.0398 0.0044 -0.0017 0.0011 10 FE1 2px 0.0058 -0.0404 0.0118 -0.0866 0.0246 0.0014 0.0047 -0.0072 0.0082 -0.0061 11 FE1 2px 0.0080 0.0412 0.0381 -0.0422 -0.0955 -0.0868 0.1864 -0.0193 -0.0011 -0.0029 12 FE1 2pz 0.0029 0.0000 -0.0039 0.0000 0.0011 0.0083 0.0032 0.0003 0.0013 -0.0002 13 FE1 2pz 0.0207 0.0001 -0.0277 -0.0001 0.0079 0.0591 0.0229 0.0019 0.0079 -0.0012 14 FE1 2pz -0.0033 -0.0017 -0.0364 -0.0013 0.0078 0.0674 0.0285 -0.0001 0.0019 0.0018 15 FE1 2pz 0.1429 0.0020 0.0494 0.0027 -0.0355 -0.3181 -0.1122 0.0010 0.0751 -0.0465 16 FE1 2pz 0.0992 0.0455 0.1150 0.0067 0.0174 -0.0887 -0.1348 0.0180 -0.0120 -0.0181 17 FE1 3d0 -0.0409 -0.0106 -0.0700 -0.0258 -0.0058 -0.0778 -0.0483 0.0059 -0.8133 0.0803 18 FE1 3d0 -0.0265 -0.0058 -0.0230 -0.0099 -0.0028 -0.0226 -0.0119 -0.0027 -0.3306 0.0405 19 FE1 3d0 -0.1540 0.0344 0.0602 0.0030 0.0555 0.2096 -0.0211 0.0165 -0.0991 0.0161 20 FE1 3d1+ 0.0033 0.0074 0.0066 0.0339 -0.0140 -0.0151 0.0455 0.2340 0.0502 0.0088 21 FE1 3d1+ 0.0016 0.0045 0.0083 0.0187 -0.0192 -0.0232 0.0578 0.0730 0.0203 0.0033 22 FE1 3d1+ -0.0044 0.0601 -0.0013 -0.0035 -0.1461 -0.0751 0.2219 -0.0388 -0.0070 0.0024 23 FE1 3d2+ -0.0008 0.0051 -0.0032 -0.0377 0.0491 0.0009 -0.0214 -0.5831 -0.0068 -0.0098 24 FE1 3d2+ 0.0002 0.0020 -0.0037 -0.0191 0.0466 0.0069 -0.0327 -0.1771 -0.0034 -0.0031 25 FE1 3d2+ -0.0128 0.0876 -0.0327 -0.0245 -0.0279 0.0355 -0.0332 0.0432 0.0081 0.0010 26 FE1 4f0 0.0007 0.0001 0.0009 0.0000 -0.0002 0.0011 0.0013 -0.0002 0.0006 0.0005 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0002 0.0000 0.0003 0.0000 0.0003 0.0001 0.0000 28 FE1 4f2+ 0.0001 -0.0002 0.0003 0.0014 -0.0015 0.0003 -0.0013 -0.0004 -0.0001 -0.0001 29 FE1 4f3+ 0.0007 0.0001 0.0006 0.0000 0.0002 0.0015 0.0007 -0.0001 -0.0003 0.0003 30 FE2 1s 0.0513 0.0025 0.0040 0.0004 0.0019 0.0126 0.0049 0.0000 -0.0007 0.0014 31 FE2 1s 0.1079 0.0048 0.0151 0.0015 0.0045 0.0260 0.0097 0.0000 -0.0008 0.0021 32 FE2 1s 0.1111 0.0080 -0.0133 -0.0009 0.0030 0.0343 0.0148 -0.0003 -0.0105 0.0075 33 FE2 1s -0.1015 -0.0461 -0.1471 -0.0059 -0.0448 -0.2490 -0.0601 -0.0021 0.0686 -0.0507 34 FE2 1s -0.0247 0.1758 0.1605 -0.0198 0.0877 0.4817 0.0148 0.0496 -0.1383 -0.0194 35 FE2 1s 0.0392 0.0106 0.0259 0.0023 -0.0017 -0.0529 -0.0561 0.0053 0.0084 -0.0045 36 FE2 2px -0.0002 0.0093 -0.0003 -0.0085 0.0000 0.0001 -0.0006 -0.0005 0.0000 0.0000 37 FE2 2px -0.0018 0.0669 -0.0018 -0.0615 0.0001 0.0010 -0.0040 -0.0039 0.0000 0.0001 38 FE2 2px -0.0013 0.0471 -0.0020 -0.0174 -0.0079 0.0045 -0.0077 0.0062 -0.0001 0.0001 39 FE2 2px 0.0022 -0.0829 -0.0003 0.1266 -0.0457 -0.0246 0.0529 -0.0128 -0.0031 0.0034 40 FE2 2px 0.0058 -0.2366 0.0116 0.0303 0.1022 -0.0029 -0.0161 -0.0306 -0.0011 -0.0056 41 FE2 2pz -0.0081 0.0003 0.0086 0.0004 0.0010 0.0039 0.0011 0.0001 0.0015 -0.0006 42 FE2 2pz -0.0581 0.0025 0.0619 0.0028 0.0069 0.0282 0.0083 0.0007 0.0110 -0.0044 43 FE2 2pz -0.0541 0.0003 0.0397 0.0017 0.0048 0.0238 0.0086 -0.0014 -0.0022 0.0058 44 FE2 2pz 0.2826 0.0057 -0.1825 -0.0100 -0.0371 -0.2330 -0.0689 0.0074 0.0377 -0.0497 45 FE2 2pz 0.1556 0.0318 -0.0418 -0.0072 -0.0062 0.0135 -0.0355 0.0096 -0.0093 -0.0068 46 FE2 3d0 0.0176 0.0028 0.0249 0.0010 0.0080 0.0408 0.0155 0.1792 -0.0624 -0.8411 47 FE2 3d0 0.0119 0.0039 0.0197 0.0009 0.0015 0.0075 -0.0009 0.0440 -0.0258 -0.2024 48 FE2 3d0 0.1480 -0.0321 0.0239 0.0062 0.0059 -0.1699 -0.0090 -0.0183 -0.0007 -0.0015 49 FE2 3d1+ -0.0038 0.0763 -0.0045 0.0587 -0.0520 0.0083 -0.0081 -0.2399 0.0005 0.1334 50 FE2 3d1+ -0.0042 0.0865 -0.0034 0.0291 -0.0492 0.0075 -0.0077 -0.0447 -0.0004 0.0316 51 FE2 3d1+ -0.0024 0.2002 -0.0202 0.0013 -0.1418 -0.0225 0.0634 0.0276 0.0009 -0.0011 52 FE2 3d2+ -0.0025 0.0690 -0.0059 0.0721 0.0233 -0.0164 0.0323 -0.5733 -0.0025 -0.3057 53 FE2 3d2+ -0.0012 0.0700 -0.0060 0.0393 0.0075 -0.0126 0.0245 -0.1235 -0.0014 -0.0686 54 FE2 3d2+ -0.0155 0.0456 0.0083 0.0594 0.0510 0.0396 -0.0953 0.0512 -0.0030 0.0129 55 FE2 4f0 0.0000 0.0010 0.0013 0.0000 0.0000 0.0013 0.0003 -0.0001 -0.0016 0.0010 56 FE2 4f1+ -0.0003 -0.0012 0.0003 -0.0005 0.0004 0.0001 0.0000 0.0003 0.0000 -0.0001 57 FE2 4f2+ -0.0005 -0.0006 0.0003 0.0015 0.0018 -0.0005 0.0011 0.0010 0.0000 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0014 -0.0001 -0.0003 -0.0012 -0.0004 0.0000 0.0005 -0.0003 59 H1 1s -0.0337 0.0138 0.0076 0.0107 -0.0375 0.0016 -0.0232 -0.0202 -0.0207 -0.0077 60 H1 1s -0.0267 -0.0706 0.0501 0.0008 -0.0248 -0.0344 0.0552 -0.0425 -0.0143 -0.0051 61 H23 1s -0.0675 -0.0150 0.0252 -0.0127 0.0346 -0.0332 0.0094 0.0264 -0.0244 -0.0160 62 H23 1s -0.0650 0.0722 0.0598 0.0034 0.0285 -0.0068 -0.0845 0.0444 -0.0109 0.0006 63 O1 1s -0.0186 -0.0131 0.0145 0.0148 -0.0284 -0.0145 -0.0033 -0.0470 -0.0076 -0.0066 64 O1 1s 0.0296 -0.0356 -0.0038 -0.0293 0.0645 -0.0124 0.0790 0.0757 0.0323 0.0140 65 O1 2px -0.0775 0.0202 0.0242 0.0274 -0.0801 -0.0042 -0.0399 -0.0530 -0.0263 -0.0172 66 O1 2px -0.0568 0.0507 -0.0022 0.0225 -0.0631 0.0176 -0.0585 -0.0591 -0.0391 -0.0194 67 O1 2px 0.0017 0.1016 -0.0465 0.0078 0.0030 0.0401 -0.0949 0.0019 -0.0242 0.0008 68 O1 2pz 0.1296 -0.0052 0.2072 -0.4435 0.0970 0.2171 0.0204 -0.0219 -0.0467 0.0227 69 O1 2pz 0.1067 0.0182 0.1643 -0.3675 0.0558 0.1689 0.0281 -0.0121 -0.0394 0.0194 70 O1 2pz -0.1585 -0.0980 0.0654 -0.0234 0.1743 0.3370 -0.0631 0.0175 -0.0672 0.0125 71 O1 3d0 0.0005 -0.0015 -0.0010 0.0024 0.0022 -0.0021 0.0019 0.0007 0.0030 0.0001 72 O1 3d1+ -0.0022 -0.0035 -0.0016 0.0007 0.0029 0.0015 -0.0016 0.0011 -0.0005 0.0004 73 O1 3d2+ -0.0013 0.0003 -0.0002 0.0005 -0.0016 -0.0002 -0.0006 -0.0019 -0.0029 -0.0004 74 O23 1s -0.0398 0.0115 0.0255 -0.0143 0.0242 -0.0325 -0.0273 0.0499 0.0028 -0.0058 75 O23 1s 0.0487 0.0393 -0.0286 0.0325 -0.0512 0.0815 -0.0389 -0.0835 0.0394 0.0109 76 O23 2px 0.0819 -0.1782 -0.0032 -0.0254 -0.6240 0.2274 -0.2686 -0.0964 0.0130 -0.0204 77 O23 2px 0.0574 -0.1166 0.0096 -0.0189 -0.5169 0.1932 -0.2503 -0.0951 0.0244 -0.0157 78 O23 2px -0.0276 0.2039 -0.0232 0.0207 -0.0844 0.1234 -0.2711 0.0614 0.0285 0.0114 79 O23 2py 0.1359 0.1302 -0.0720 0.0496 0.2736 -0.0487 0.1531 -0.0193 0.0090 0.0471 80 O23 2py 0.1012 0.1306 -0.0325 0.0438 0.2209 -0.0611 0.1030 -0.0298 0.0331 0.0493 81 O23 2py 0.0046 0.0021 0.0330 -0.0032 0.0249 -0.0402 0.0705 -0.0385 0.0342 0.0036 82 O23 2pz 0.2451 0.0643 0.3631 0.4716 0.0098 0.3868 0.1898 0.0011 -0.1393 0.0872 83 O23 2pz 0.2069 0.0255 0.2830 0.3909 0.0273 0.3177 0.1341 -0.0055 -0.1206 0.0766 84 O23 2pz -0.3350 0.2357 0.0953 0.0006 -0.0559 0.5609 0.3015 0.0188 -0.1382 0.0207 85 O23 3d2- -0.0024 -0.0004 -0.0002 -0.0007 0.0026 -0.0016 0.0020 0.0027 -0.0041 -0.0005 86 O23 3d1- 0.0040 -0.0038 0.0027 0.0008 0.0012 -0.0003 -0.0042 0.0005 0.0014 -0.0009 87 O23 3d0 0.0007 0.0012 -0.0028 -0.0025 -0.0024 -0.0007 -0.0026 -0.0009 0.0051 0.0001 88 O23 3d1+ 0.0026 0.0007 0.0013 0.0006 0.0036 -0.0013 0.0018 0.0016 0.0006 -0.0003 89 O23 3d2+ 0.0014 -0.0001 0.0000 0.0003 0.0008 0.0000 0.0010 0.0002 0.0023 0.0007 90 N12 1s 0.0198 0.0010 0.0768 -0.0055 -0.0372 -0.1023 0.0255 -0.0044 0.0026 -0.0025 91 N12 2px -0.0484 0.0005 -0.1807 0.0090 0.0926 0.2470 -0.0641 0.0129 -0.0005 0.0056 92 N12 2px -0.0606 -0.0073 -0.1709 0.0459 0.1584 0.2969 -0.1814 0.0402 -0.0180 0.0058 93 N12 2py -0.0843 0.0013 -0.3151 0.0282 0.1597 0.4321 -0.1185 0.0299 -0.0026 0.0100 94 N12 2py -0.1046 0.0295 -0.2796 0.0156 0.1543 0.4323 -0.1240 0.0528 -0.0281 0.0104 95 N12 2pz -0.0712 0.0019 -0.2583 0.0221 0.1328 0.3445 -0.0989 0.0213 -0.0208 0.0097 96 N12 2pz -0.0656 -0.0170 -0.3119 0.0172 0.1519 0.4346 -0.0795 0.0389 0.0026 0.0133 97 N3 1s 0.0083 0.0056 0.0253 0.0113 0.0306 -0.0115 -0.0894 0.0062 0.0041 -0.0019 98 N3 2px 0.0228 0.0161 0.0677 0.0302 0.0806 -0.0333 -0.2407 0.0166 0.0010 -0.0040 99 N3 2px 0.0279 0.0160 0.0209 0.0347 0.0955 -0.0037 -0.2599 0.0397 0.0200 -0.0033 100 N3 2pz -0.0436 -0.0329 -0.1253 -0.0618 -0.1654 0.0543 0.4778 -0.0435 -0.0215 0.0095 101 N3 2pz -0.0444 -0.0241 -0.1609 -0.0699 -0.2068 0.0732 0.5980 -0.0750 -0.0155 0.0111 102 N45 1s -0.0825 -0.0724 0.0564 0.0069 0.0296 0.0188 0.0120 -0.0085 -0.0041 0.0026 103 N45 2px 0.2044 0.1796 -0.1383 -0.0111 -0.0707 -0.0511 -0.0296 0.0231 0.0093 -0.0059 104 N45 2px 0.1797 0.3094 -0.1234 -0.0566 -0.1358 -0.0646 -0.0131 0.0398 0.0085 -0.0029 105 N45 2py 0.3527 0.3233 -0.2391 -0.0356 -0.1286 -0.0855 -0.0568 0.0458 0.0167 -0.0067 106 N45 2py 0.2913 0.2729 -0.1776 -0.0031 -0.0873 -0.0933 -0.0692 0.0527 0.0109 -0.0041 107 N45 2pz -0.2847 -0.2678 0.1884 0.0275 0.1007 0.0653 0.0426 -0.0377 -0.0105 0.0124 108 N45 2pz -0.3198 -0.2905 0.2767 0.0298 0.1627 0.1132 0.0664 -0.0533 -0.0413 0.0052 109 N6 1s -0.0450 0.0748 0.0224 -0.0037 -0.0208 0.0151 -0.0015 0.0079 -0.0021 0.0023 110 N6 2px -0.2223 0.3772 0.1088 -0.0213 -0.1013 0.0792 -0.0092 0.0481 -0.0098 0.0110 111 N6 2px -0.1979 0.4330 0.0802 -0.0246 -0.1136 0.0963 -0.0183 0.0730 -0.0087 0.0150 112 N6 2pz -0.1548 0.2708 0.0724 -0.0174 -0.0697 0.0519 -0.0072 0.0335 -0.0052 0.0098 113 N6 2pz -0.1702 0.2976 0.1051 -0.0148 -0.0904 0.0678 0.0173 0.0446 -0.0176 0.0093 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2008 -0.1739 -0.1631 -0.1416 -0.1310 -0.1049 -0.0902 Occ. No. 0.9922 1.0078 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 -0.0017 -0.0001 0.0059 0.0171 -0.0009 0.0002 0.0001 -0.0023 -0.0228 2 FE1 1s -0.0019 -0.0038 0.0003 0.0166 0.0364 -0.0011 0.0041 0.0001 -0.0066 -0.0508 3 FE1 1s 0.0019 -0.0038 -0.0029 -0.0027 0.0407 -0.0060 -0.0134 0.0014 0.0021 -0.0475 4 FE1 1s -0.0127 0.0144 0.0095 -0.0263 -0.3685 0.0534 0.1031 -0.0682 -0.0724 0.6671 5 FE1 1s 0.0412 -0.0187 0.0031 -1.8857 1.9503 -0.3981 0.3652 0.2762 3.2114 -0.4860 6 FE1 1s 0.0041 0.0024 -0.0037 -0.0844 -0.6028 0.0291 -0.9261 -0.1085 3.3234 -2.2133 7 FE1 2px 0.0013 0.0006 -0.0013 0.0001 0.0000 0.0017 -0.0002 -0.0020 -0.0004 0.0007 8 FE1 2px 0.0094 0.0045 -0.0096 0.0007 0.0001 0.0124 -0.0011 -0.0143 -0.0030 0.0049 9 FE1 2px -0.0016 -0.0019 0.0017 0.0011 -0.0039 -0.0106 -0.0020 0.0009 -0.0030 0.0077 10 FE1 2px -0.0004 -0.0282 0.0400 -0.0068 0.0417 0.2802 0.0012 -0.0862 0.0042 -0.0825 11 FE1 2px 0.0142 0.0192 -0.0329 -0.0417 0.0114 0.2019 -0.3126 2.2026 -0.0123 -0.0786 12 FE1 2pz -0.0002 -0.0003 0.0002 -0.0011 0.0005 -0.0002 0.0032 0.0003 0.0027 0.0003 13 FE1 2pz -0.0019 -0.0025 0.0014 -0.0082 0.0037 -0.0015 0.0233 0.0022 0.0197 0.0019 14 FE1 2pz -0.0006 -0.0002 0.0008 -0.0099 -0.0167 0.0021 -0.0109 -0.0023 -0.0001 0.0252 15 FE1 2pz 0.0190 -0.0030 -0.0143 0.0341 0.1956 -0.0339 0.1931 0.0679 0.1241 -0.3405 16 FE1 2pz -0.0085 -0.0007 0.0040 0.6209 -0.7722 0.1715 -1.1929 -0.2254 -2.4419 1.4457 17 FE1 3d0 -0.0501 -0.0197 0.0381 0.0004 0.0209 -0.0042 0.0240 0.0033 0.0169 -0.0295 18 FE1 3d0 -0.0182 -0.0033 0.0135 0.0141 0.0033 -0.0044 0.0111 0.0015 -0.0092 -0.0155 19 FE1 3d0 -0.0232 -0.0021 0.0162 0.1207 -0.1485 0.0622 0.0627 -0.0277 0.0286 0.0717 20 FE1 3d1+ -0.5759 -0.5766 0.2362 -0.0004 -0.0027 -0.0091 -0.0073 -0.0191 -0.0065 0.0052 21 FE1 3d1+ -0.1846 -0.1863 0.0691 -0.0003 -0.0021 -0.0177 -0.0059 0.0044 -0.0038 0.0031 22 FE1 3d1+ 0.0232 0.0614 -0.0902 0.0062 -0.0288 -0.0518 0.1011 -0.3663 0.0340 0.0926 23 FE1 3d2+ -0.2246 -0.2227 -0.5835 -0.0005 0.0026 0.0159 0.0058 -0.0010 0.0049 -0.0021 24 FE1 3d2+ -0.0696 -0.0742 -0.1716 -0.0013 0.0060 0.0061 -0.0001 -0.0103 0.0010 -0.0128 25 FE1 3d2+ -0.0398 0.0012 0.0036 0.0047 -0.0482 0.0878 0.0132 0.2018 0.0142 0.1638 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0001 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0001 0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 30 FE2 1s -0.0004 0.0004 0.0000 0.0182 0.0151 0.0001 -0.0121 0.0011 -0.0188 -0.0356 31 FE2 1s -0.0005 0.0005 -0.0002 0.0450 0.0339 -0.0003 -0.0237 0.0028 -0.0428 -0.0839 32 FE2 1s -0.0026 0.0023 0.0005 0.0257 0.0341 0.0024 -0.0419 0.0010 -0.0426 -0.0694 33 FE2 1s 0.0215 -0.0125 -0.0093 -0.2806 -0.1813 0.0059 0.1530 -0.0234 0.3301 0.5064 34 FE2 1s -0.0448 0.0150 0.0014 1.5898 -1.5476 0.4068 -1.1820 -0.3119 -2.4929 2.7074 35 FE2 1s -0.0034 0.0000 0.0012 -0.4787 -0.2256 0.0199 1.2202 0.1116 -3.8410 0.6129 36 FE2 2px 0.0015 -0.0007 0.0012 -0.0002 0.0005 0.0038 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0109 -0.0049 0.0088 -0.0011 0.0040 0.0280 -0.0014 0.0001 0.0024 -0.0005 38 FE2 2px -0.0043 0.0049 -0.0038 -0.0018 0.0015 -0.0032 -0.0046 0.0119 0.0008 0.0001 39 FE2 2px -0.0101 0.0223 -0.0432 0.0365 -0.0256 0.1089 0.0917 -0.2327 -0.0175 -0.0286 40 FE2 2px 0.0261 -0.0288 0.0420 -0.0520 -0.0152 -1.7387 0.0048 -1.2741 -0.0056 0.0593 41 FE2 2pz 0.0002 -0.0001 -0.0002 -0.0021 0.0022 -0.0002 -0.0011 -0.0003 0.0007 -0.0005 42 FE2 2pz 0.0013 -0.0006 -0.0011 -0.0156 0.0161 -0.0017 -0.0080 -0.0022 0.0048 -0.0037 43 FE2 2pz -0.0010 0.0010 0.0009 0.0323 -0.0001 -0.0025 0.0135 0.0007 -0.0202 -0.0291 44 FE2 2pz 0.0135 -0.0048 -0.0125 -0.3545 0.0932 0.0367 -0.2745 0.0021 0.1575 0.2501 45 FE2 2pz -0.0088 0.0039 -0.0013 1.3755 -1.3251 0.0647 0.7892 0.0220 -1.7957 0.7594 46 FE2 3d0 0.1565 -0.1676 -0.1605 0.0180 -0.0160 -0.0004 0.0174 0.0007 -0.0186 0.0075 47 FE2 3d0 0.0364 -0.0403 -0.0390 -0.0011 0.0021 0.0003 0.0143 -0.0031 0.0014 0.0080 48 FE2 3d0 0.0250 -0.0057 0.0064 -0.1597 0.1201 -0.0548 0.0034 0.1162 0.2231 -0.1468 49 FE2 3d1+ 0.5911 -0.5942 0.2318 0.0015 -0.0024 -0.0193 0.0024 -0.0212 -0.0030 0.0013 50 FE2 3d1+ 0.1249 -0.1288 0.0392 0.0000 0.0015 0.0130 0.0001 -0.0035 0.0003 -0.0046 51 FE2 3d1+ -0.0432 0.0683 -0.0829 -0.0208 0.0057 -0.2607 0.0361 -0.2351 0.0320 -0.0097 52 FE2 3d2+ -0.1900 0.1936 0.5772 0.0008 0.0002 0.0106 0.0013 -0.0048 0.0007 0.0064 53 FE2 3d2+ -0.0471 0.0522 0.1185 -0.0034 0.0048 0.0111 -0.0008 0.0074 0.0037 -0.0055 54 FE2 3d2+ -0.0270 -0.0060 -0.0110 0.0276 -0.0419 -0.1585 0.0056 -0.1645 -0.0349 0.0872 55 FE2 4f0 -0.0004 0.0003 0.0001 -0.0001 -0.0006 -0.0001 0.0006 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0004 0.0007 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0001 -0.0004 57 FE2 4f2+ 0.0001 -0.0002 -0.0008 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0002 0.0004 0.0000 -0.0007 -0.0001 -0.0001 -0.0005 59 H1 1s 0.0258 -0.0016 -0.0012 -0.0071 -0.0191 -0.0027 0.0180 0.0091 0.0212 0.0319 60 H1 1s 0.0372 0.0011 -0.0019 0.0381 0.0589 -0.0626 -0.0391 0.0057 -0.0856 -0.1357 61 H23 1s -0.0227 -0.0041 -0.0031 -0.0157 -0.0340 0.0036 0.0333 -0.0058 0.0389 0.0703 62 H23 1s -0.0369 -0.0029 0.0016 0.1037 0.0687 0.0380 -0.0090 -0.0071 -0.1614 -0.2954 63 O1 1s 0.0364 -0.0013 -0.0042 -0.0216 -0.0448 -0.0313 0.0284 0.0255 0.0279 0.0482 64 O1 1s -0.0489 -0.0059 0.0164 0.0763 0.1437 0.1696 -0.0741 -0.1177 -0.1040 -0.1981 65 O1 2px 0.0554 -0.0101 0.0014 0.0163 0.0259 0.0463 -0.0048 -0.0442 -0.0158 -0.0050 66 O1 2px 0.0616 -0.0057 -0.0044 -0.0118 0.0284 0.0967 -0.0324 -0.0832 -0.0098 0.0158 67 O1 2px 0.0030 0.0052 -0.0043 -0.1390 -0.1976 0.3681 0.1331 -0.1004 0.2756 0.4419 68 O1 2pz 0.0061 -0.0299 0.1098 -0.0212 -0.0011 -0.0436 0.0333 -0.0448 0.0084 0.0273 69 O1 2pz 0.0000 -0.0285 0.1045 -0.0312 -0.0110 -0.0622 0.0556 -0.0554 0.0224 0.0577 70 O1 2pz -0.0154 -0.0415 0.0699 0.2223 -0.1497 -0.1914 -0.0896 -0.5112 -0.2495 0.0144 71 O1 3d0 -0.0021 -0.0004 -0.0009 -0.0007 -0.0006 -0.0036 -0.0018 0.0020 -0.0008 0.0002 72 O1 3d1+ -0.0007 -0.0022 0.0032 0.0011 -0.0011 0.0010 -0.0005 0.0012 -0.0007 0.0003 73 O1 3d2+ 0.0023 0.0003 -0.0005 0.0011 0.0022 0.0030 -0.0009 -0.0022 -0.0006 -0.0007 74 O23 1s -0.0346 -0.0016 0.0033 -0.0411 -0.0815 0.0332 0.0583 -0.0193 0.0509 0.1098 75 O23 1s 0.0462 0.0112 -0.0147 0.1438 0.2432 -0.1726 -0.2041 0.0992 -0.2184 -0.3897 76 O23 2px -0.0716 0.0060 0.0094 -0.0128 -0.0054 0.0842 0.0106 -0.0647 0.0084 -0.0150 77 O23 2px -0.0707 0.0052 0.0023 0.0133 0.0019 0.0475 0.0304 -0.0439 -0.0032 -0.0612 78 O23 2px -0.0680 0.0049 -0.0115 0.2547 0.0314 0.5857 0.1979 -0.2915 -0.2228 -0.2541 79 O23 2py 0.0970 -0.0025 0.0052 -0.0230 -0.0449 0.0105 0.0294 -0.0071 0.0272 0.0516 80 O23 2py 0.1025 0.0065 -0.0015 0.0305 -0.0406 0.0696 0.1062 -0.0525 0.0174 0.0070 81 O23 2py 0.0403 0.0109 -0.0080 0.2740 0.3653 -0.0033 -0.0515 0.0469 -0.4080 -1.2824 82 O23 2pz -0.0303 0.0459 -0.0896 -0.0430 0.0036 0.0361 0.0639 0.0469 0.0295 0.0531 83 O23 2pz -0.0235 0.0407 -0.0875 -0.0667 -0.0063 0.0429 0.0899 0.0552 0.0528 0.1053 84 O23 2pz -0.0432 0.0569 -0.0619 0.3580 -0.2220 0.4958 -0.2755 0.3168 -0.3572 0.0299 85 O23 3d2- -0.0009 0.0001 0.0005 0.0016 0.0031 -0.0039 -0.0024 0.0024 -0.0008 -0.0016 86 O23 3d1- -0.0010 -0.0027 0.0019 -0.0019 0.0020 0.0000 -0.0005 0.0003 0.0001 -0.0002 87 O23 3d0 0.0024 0.0006 0.0009 -0.0010 -0.0004 0.0039 -0.0027 -0.0024 -0.0014 0.0012 88 O23 3d1+ 0.0009 0.0000 0.0022 -0.0013 0.0012 0.0012 0.0002 0.0027 0.0007 -0.0005 89 O23 3d2+ 0.0026 0.0016 0.0004 -0.0010 -0.0019 -0.0005 0.0013 0.0005 0.0006 -0.0003 90 N12 1s 0.0051 0.0037 -0.0077 0.0082 0.0289 0.0037 0.0255 -0.0048 0.0113 -0.0352 91 N12 2px -0.0204 -0.0174 0.0208 -0.0096 -0.0188 -0.0192 0.0050 0.0614 0.0099 0.0244 92 N12 2px -0.0270 -0.0332 0.0621 0.0061 0.0109 -0.0012 0.0616 -0.0153 0.0484 -0.0330 93 N12 2py -0.0223 -0.0155 0.0411 -0.0158 -0.0296 -0.0008 0.0249 -0.0396 0.0182 0.0659 94 N12 2py -0.0509 -0.0299 0.0533 0.0142 -0.0219 0.0232 0.1576 -0.1406 0.1078 0.1297 95 N12 2pz -0.0235 -0.0179 0.0307 -0.0048 -0.0400 0.0056 -0.0696 -0.0238 -0.0722 0.0960 96 N12 2pz -0.0325 -0.0334 0.0582 -0.0126 -0.0098 0.0010 -0.0249 -0.0801 -0.0689 0.0860 97 N3 1s -0.0049 -0.0046 0.0081 0.0041 0.0123 -0.0076 0.0069 0.0095 0.0028 -0.0156 98 N3 2px -0.0094 -0.0080 0.0212 0.0067 -0.0013 -0.0077 -0.0363 0.0012 -0.0323 0.0174 99 N3 2px -0.0287 -0.0264 0.0457 -0.0093 -0.0301 0.0129 -0.0909 -0.1502 -0.0942 0.0751 100 N3 2pz 0.0313 0.0293 -0.0516 -0.0100 -0.0192 0.0138 0.0047 0.0082 -0.0039 0.0513 101 N3 2pz 0.0500 0.0543 -0.0933 -0.0241 -0.0033 0.0119 0.0491 0.0775 0.0346 0.0613 102 N45 1s 0.0073 -0.0066 0.0101 0.0466 0.0024 0.0149 0.0069 0.0050 -0.0277 -0.0416 103 N45 2px -0.0229 0.0224 -0.0283 -0.0176 -0.0320 -0.1068 0.0231 -0.0361 0.0120 0.0279 104 N45 2px -0.0338 0.0453 -0.0625 0.0296 -0.0651 -0.1218 0.1138 -0.0424 -0.0016 -0.0320 105 N45 2py -0.0350 0.0318 -0.0503 -0.0299 -0.0431 0.0489 0.0402 0.0456 0.0463 0.1088 106 N45 2py -0.0394 0.0311 -0.0501 0.0688 -0.1140 0.1414 0.1709 0.1469 0.0400 0.1937 107 N45 2pz 0.0296 -0.0279 0.0410 0.1015 -0.0430 -0.0020 0.0776 0.0209 -0.1159 -0.0560 108 N45 2pz 0.0496 -0.0462 0.0671 0.0506 0.0618 -0.0302 -0.0185 0.0858 -0.2002 -0.2536 109 N6 1s -0.0085 0.0078 -0.0097 0.0236 -0.0012 -0.0158 0.0036 0.0003 -0.0155 -0.0196 110 N6 2px -0.0465 0.0425 -0.0547 0.0185 0.0231 -0.0087 -0.0241 0.0183 -0.0259 -0.0508 111 N6 2px -0.0684 0.0600 -0.0782 -0.0148 0.0512 0.1033 -0.0954 0.0523 -0.0418 -0.0617 112 N6 2pz -0.0342 0.0321 -0.0369 0.0518 -0.0241 -0.0003 0.0452 -0.0011 -0.0581 -0.0397 113 N6 2pz -0.0422 0.0465 -0.0585 0.0327 0.0096 0.0357 0.0380 0.0068 -0.0896 -0.1289 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0791 -0.0568 -0.0443 -0.0331 -0.0283 -0.0177 -0.0048 0.0090 0.0133 0.0300 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0031 -0.0013 -0.0003 -0.0012 -0.0055 -0.0081 -0.0004 0.0211 0.0093 -0.0010 2 FE1 1s -0.0064 -0.0026 0.0020 0.0000 -0.0109 -0.0174 0.0010 0.0402 0.0003 0.0080 3 FE1 1s -0.0083 -0.0041 -0.0113 -0.0143 -0.0167 -0.0184 -0.0064 0.0750 0.0996 -0.0429 4 FE1 1s 0.1492 -0.0177 0.3522 0.1140 -0.4473 -0.1670 -0.5593 -0.1074 -2.1173 0.8560 5 FE1 1s 0.1995 0.2157 3.8602 -0.0994 2.7250 0.5026 -0.6790 -5.1560 1.0607 -2.0641 6 FE1 1s -0.2434 0.3071 1.9543 0.2185 0.5476 0.2816 0.1808 -2.0209 -0.2091 -0.4428 7 FE1 2px -0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px -0.0166 0.0041 0.0033 -0.0085 0.0060 0.0169 0.0089 0.0008 -0.0056 -0.0114 9 FE1 2px -0.0192 -0.0002 0.0018 -0.0165 -0.0037 0.0035 -0.0032 -0.0130 -0.0007 0.0072 10 FE1 2px 0.4912 -0.2023 -0.0208 0.3746 -0.0060 0.2072 0.0796 0.0449 -0.0220 -0.0503 11 FE1 2px 0.0088 1.2031 0.0343 0.1120 0.4247 0.5290 0.3429 0.9744 -0.3420 -0.9918 12 FE1 2pz 0.0007 -0.0008 -0.0001 -0.0001 0.0012 -0.0031 -0.0043 0.0062 -0.0064 -0.0001 13 FE1 2pz 0.0049 -0.0060 -0.0011 -0.0011 0.0087 -0.0226 -0.0309 0.0454 -0.0466 -0.0009 14 FE1 2pz 0.0088 -0.0062 0.0048 0.0053 0.0431 -0.0142 -0.0221 -0.0131 0.0153 -0.0115 15 FE1 2pz -0.0873 0.0308 -0.3125 -0.1561 -0.2615 0.2153 0.7273 0.5221 0.3133 -0.0358 16 FE1 2pz 0.1986 -0.3190 -1.2655 -0.1306 -1.1320 -0.5291 -0.6702 3.7394 -0.5909 1.2551 17 FE1 3d0 -0.0046 0.0011 0.0117 -0.0010 -0.0373 -0.0099 -0.0458 0.0744 0.0736 0.0182 18 FE1 3d0 -0.0032 0.0019 0.0267 -0.0008 -0.0315 -0.0103 -0.0816 0.0200 0.0061 -0.0029 19 FE1 3d0 -0.0103 0.0310 -0.3553 0.2506 0.4767 0.0022 0.3485 -0.9417 0.4279 0.0776 20 FE1 3d1+ 0.0139 -0.0285 0.0018 0.0075 0.0071 0.0672 0.0032 -0.0104 -0.0054 0.0035 21 FE1 3d1+ -0.0140 0.0030 0.0012 -0.0021 0.0162 0.0437 0.0022 0.0024 -0.0003 -0.0005 22 FE1 3d1+ -0.1547 -0.0025 -0.0164 0.0865 -0.2867 -0.2074 -0.1694 -0.2645 -0.0044 0.3152 23 FE1 3d2+ -0.0109 0.0173 -0.0016 -0.0068 0.0163 0.0379 -0.0087 0.0264 0.0002 -0.0136 24 FE1 3d2+ 0.0153 -0.0261 0.0020 -0.0125 0.0265 0.0300 0.0080 0.0288 0.0053 -0.0235 25 FE1 3d2+ -0.2810 0.5840 -0.0351 0.3746 -0.2843 -0.0673 -0.1789 -0.1713 -0.0982 0.2945 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ 0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ 0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0015 -0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s -0.0012 -0.0022 0.0058 0.0080 0.0450 0.0014 0.0566 0.0302 0.0391 0.0885 31 FE2 1s -0.0044 -0.0053 0.0065 0.0169 0.1019 0.0021 0.1120 0.0596 0.0725 0.1867 32 FE2 1s 0.0044 -0.0047 0.0403 0.0247 0.1121 0.0068 0.2028 0.1091 0.1609 0.2735 33 FE2 1s 0.0403 -0.0231 -0.1777 0.0018 -0.1180 -0.3022 -2.2279 -1.0403 -2.0377 -1.8896 34 FE2 1s 0.3191 -0.3998 -3.5036 0.1360 -1.5291 -0.5980 1.9403 6.4606 1.7682 3.0029 35 FE2 1s -0.0867 -0.2042 -2.1401 -0.2583 -1.0430 -0.1173 -0.1761 1.6514 -0.1025 0.2135 36 FE2 2px -0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0042 0.0014 0.0040 -0.0002 -0.0064 37 FE2 2px -0.0143 -0.0006 -0.0006 -0.0314 0.0282 0.0312 0.0103 0.0293 -0.0015 -0.0474 38 FE2 2px -0.0059 0.0059 -0.0013 0.0043 0.0165 0.0244 0.0069 0.0193 -0.0042 -0.0270 39 FE2 2px 0.3006 -0.3534 0.0176 -0.0160 -0.3639 -0.4374 -0.1819 -0.4780 0.1058 0.6432 40 FE2 2px -1.1566 -0.3896 0.1018 -1.4917 0.5616 -0.4822 0.2387 0.0918 0.1686 -0.4082 41 FE2 2pz -0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0024 0.0016 -0.0016 0.0029 -0.0044 42 FE2 2pz -0.0097 0.0066 -0.0147 -0.0155 -0.0817 0.0178 0.0121 -0.0114 0.0212 -0.0324 43 FE2 2pz -0.0089 0.0046 -0.0016 -0.0006 -0.0159 0.0051 -0.0170 -0.0473 -0.0072 -0.0068 44 FE2 2pz 0.1730 -0.1234 0.0800 0.0886 0.7681 -0.2146 0.1550 1.1177 -0.2573 0.5920 45 FE2 2pz -0.1409 -0.1282 -2.9946 -0.4331 -2.1120 0.1273 1.2634 2.4783 0.2964 0.5799 46 FE2 3d0 0.0031 0.0038 0.0716 0.0049 -0.0126 0.0013 -0.0170 -0.0107 0.0326 0.0006 47 FE2 3d0 -0.0019 0.0068 0.0353 0.0043 -0.0709 -0.0065 -0.0499 -0.0017 -0.0434 -0.0030 48 FE2 3d0 0.0450 -0.1445 -0.5273 -0.3277 0.8405 0.1819 1.2306 1.0758 0.2047 0.0339 49 FE2 3d1+ 0.0044 0.0475 -0.0017 0.0073 -0.0025 -0.0103 -0.0046 -0.0052 -0.0009 0.0163 50 FE2 3d1+ 0.0337 -0.0017 -0.0041 0.0088 0.0027 0.0084 0.0009 0.0033 0.0017 -0.0154 51 FE2 3d1+ -0.0786 -0.3200 0.0593 -0.2542 -0.0453 -0.0864 0.1040 0.0465 0.0063 -0.1487 52 FE2 3d2+ -0.0488 -0.0268 0.0058 -0.0096 0.0001 -0.0084 0.0058 0.0013 -0.0032 -0.0020 53 FE2 3d2+ 0.0139 -0.0298 0.0051 -0.0045 0.0000 0.0099 0.0107 0.0110 -0.0004 -0.0146 54 FE2 3d2+ -0.3331 0.3411 -0.0702 0.0908 0.0343 -0.2040 -0.1462 -0.1811 0.0835 0.2165 55 FE2 4f0 0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 -0.0015 -0.0002 -0.0013 -0.0004 56 FE2 4f1+ 0.0012 0.0004 0.0001 -0.0021 0.0011 0.0008 -0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ -0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 -0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 -0.0001 -0.0003 -0.0008 0.0008 59 H1 1s 0.0268 -0.0509 -0.0158 0.0018 0.0105 0.0145 -0.0382 -0.0194 -0.0723 0.0018 60 H1 1s -0.2777 0.3122 0.0448 -0.1468 0.1137 -0.1125 -0.1403 0.0550 -0.2754 -0.1910 61 H23 1s -0.0034 0.0394 -0.0282 0.0030 0.0531 -0.0476 -0.0342 -0.0088 -0.1362 -0.0476 62 H23 1s 0.1879 -0.2875 0.0586 0.1213 -0.1666 0.0486 -0.4203 -0.1499 -0.5192 -0.2399 63 O1 1s 0.0431 -0.0436 -0.0006 0.0276 -0.0120 -0.0095 -0.0561 -0.0279 -0.0222 0.0067 64 O1 1s -0.0532 0.0387 0.0217 -0.0561 0.0354 0.0528 0.1504 0.1016 0.0713 -0.0120 65 O1 2px -0.0670 0.1240 0.0295 -0.0066 -0.0430 -0.0519 -0.0067 0.0075 0.0583 -0.0762 66 O1 2px -0.0194 0.1290 0.0338 0.0158 -0.0287 -0.0832 0.0569 0.0159 0.1727 -0.1035 67 O1 2px 1.3979 -1.7450 -0.1914 0.6850 0.0119 0.3703 -0.4121 -0.4673 -0.5442 1.0235 68 O1 2pz 0.0185 0.0147 0.0552 0.0583 -0.0874 0.0305 0.0111 0.0212 -0.0698 -0.0372 69 O1 2pz 0.0177 0.0140 0.0827 0.0650 -0.2077 0.0360 0.0118 0.0318 -0.1242 -0.0138 70 O1 2pz -0.2649 -0.3008 -0.4137 -0.3625 0.5791 -0.7078 -0.5056 -0.9222 0.7794 0.1268 71 O1 3d0 0.0021 0.0012 0.0004 0.0021 -0.0017 -0.0028 -0.0003 -0.0026 0.0029 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0010 -0.0004 0.0018 -0.0025 -0.0059 -0.0066 0.0007 -0.0050 73 O1 3d2+ -0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 -0.0021 -0.0006 -0.0099 -0.0047 74 O23 1s -0.0111 0.0368 0.0071 -0.0253 0.0421 -0.0135 -0.0596 0.0089 -0.0608 -0.0959 75 O23 1s -0.0572 -0.0132 0.0335 0.0693 -0.1296 0.0275 0.1452 -0.0224 0.1590 0.4103 76 O23 2px 0.0848 0.0264 -0.0235 -0.0881 0.1222 -0.0556 0.1011 0.0681 -0.0589 -0.0735 77 O23 2px 0.1134 0.0290 -0.0210 -0.1318 0.1600 -0.0958 0.1184 0.1122 -0.1630 -0.1662 78 O23 2px 0.0961 -0.1585 -0.0739 1.4031 -1.8466 0.3836 -1.0377 -1.3936 0.6551 1.5646 79 O23 2py -0.0985 0.1021 -0.0468 0.0605 0.0844 -0.0708 0.0364 0.0119 -0.0881 0.1312 80 O23 2py -0.0825 0.1196 -0.0427 0.1023 -0.0083 -0.1174 -0.0386 -0.0239 -0.2656 0.2015 81 O23 2py 0.9886 -1.5931 0.2758 -0.2842 -1.0488 0.7906 0.2063 -0.1109 1.1060 -0.8856 82 O23 2pz -0.0109 -0.0041 0.1102 -0.1017 -0.1469 -0.0285 -0.0134 0.0112 -0.0860 -0.0500 83 O23 2pz -0.0066 0.0091 0.1638 -0.1566 -0.3083 -0.0094 0.0068 0.0490 -0.1602 -0.0484 84 O23 2pz 0.1990 0.3644 -0.8721 1.4552 0.8340 0.1313 -0.6875 -0.7277 0.6872 -0.6742 85 O23 3d2- 0.0027 -0.0041 -0.0026 0.0028 -0.0003 -0.0022 -0.0052 -0.0045 -0.0153 -0.0030 86 O23 3d1- -0.0017 -0.0034 0.0028 -0.0003 -0.0044 -0.0021 0.0118 0.0058 -0.0004 0.0134 87 O23 3d0 -0.0021 -0.0008 0.0018 -0.0019 0.0007 0.0049 0.0012 -0.0002 0.0037 -0.0014 88 O23 3d1+ 0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 0.0028 0.0049 0.0012 0.0091 89 O23 3d2+ 0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 0.0042 0.0029 0.0096 0.0010 90 N12 1s -0.0071 -0.0015 0.0040 0.0013 -0.0135 -0.0037 0.0004 0.0469 -0.0568 0.0131 91 N12 2px 0.0520 -0.0226 -0.0136 -0.0338 -0.0248 -0.2298 -0.0237 -0.1148 0.1045 0.0720 92 N12 2px 0.2675 -0.2516 -0.0914 -0.0900 0.0093 -0.6223 0.0589 -0.3258 0.3515 0.2161 93 N12 2py -0.0144 0.0033 -0.0232 0.0462 0.0467 0.1670 -0.0977 -0.0189 0.0918 0.0254 94 N12 2py -0.1227 0.1446 -0.1766 0.2558 0.0693 0.4842 -0.2366 -0.1228 0.2612 0.2618 95 N12 2pz 0.0314 -0.0246 0.0335 -0.0195 -0.0052 -0.0229 0.1999 -0.2242 -0.0520 -0.0791 96 N12 2pz 0.0728 -0.0718 0.1194 -0.0805 -0.0678 -0.0429 0.5211 -0.5952 -0.1326 -0.3755 97 N3 1s -0.0003 0.0014 0.0018 -0.0026 -0.0101 -0.0096 -0.0032 0.0159 -0.0256 0.0166 98 N3 2px -0.0117 0.0159 0.0135 0.0088 -0.0096 0.0875 0.0336 -0.0989 -0.0182 0.0798 99 N3 2px 0.0044 0.0172 0.0851 0.0634 -0.0946 0.2339 -0.0052 -0.3151 -0.0526 0.2725 100 N3 2pz -0.0100 0.0331 0.0018 0.0018 0.0332 0.0742 0.0495 -0.0895 0.0169 -0.0327 101 N3 2pz -0.0608 0.1153 0.0297 -0.0020 0.0126 0.2017 0.0894 -0.2234 0.0400 -0.1013 102 N45 1s -0.0033 -0.0121 -0.0019 0.0055 0.0772 -0.0022 0.0004 -0.0027 -0.0134 0.0196 103 N45 2px 0.2074 0.1503 0.0336 0.2191 -0.0822 -0.0344 0.0229 0.0264 0.0028 -0.1192 104 N45 2px 0.7388 0.3082 0.0888 0.6193 -0.2123 -0.0743 0.1519 0.0621 0.0023 -0.4399 105 N45 2py -0.1198 -0.1224 0.0954 0.0328 -0.0975 -0.0096 -0.0226 0.0059 -0.0046 -0.1283 106 N45 2py -0.4640 -0.2711 0.1917 0.0390 -0.1478 -0.0669 -0.0580 -0.1230 -0.0151 -0.3419 107 N45 2pz -0.0777 -0.0734 0.2588 0.1369 0.2077 -0.0605 0.0466 0.0453 0.0539 0.0127 108 N45 2pz -0.1582 -0.2869 0.6525 0.4448 1.4297 -0.1624 0.5767 0.5725 0.3436 -0.0751 109 N6 1s 0.0021 0.0058 -0.0002 0.0136 0.0259 -0.0113 -0.0072 -0.0145 -0.0101 0.0372 110 N6 2px -0.0154 -0.0358 -0.0439 0.1763 0.0283 -0.0431 0.0504 0.0013 0.0037 0.0506 111 N6 2px -0.0312 -0.0774 -0.1002 0.5906 -0.0340 -0.2356 0.0621 -0.0491 0.0292 0.3688 112 N6 2pz 0.1027 0.0669 0.1187 -0.0920 0.0809 0.0347 -0.0520 -0.0235 0.0196 0.1019 113 N6 2pz 0.3054 0.1583 0.3066 -0.3181 0.4852 0.0731 -0.0290 0.0273 0.1144 0.4863 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0505 0.0751 0.0908 0.1099 0.1240 0.1565 0.1626 0.1973 0.2026 0.2182 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0302 -0.0048 0.0575 -0.0077 -0.0811 -0.0418 0.0237 -0.0004 -0.0110 -0.0068 2 FE1 1s -0.0580 -0.0095 0.1106 -0.0053 -0.1626 -0.0554 0.0375 0.0094 -0.0112 -0.0113 3 FE1 1s -0.1019 -0.0182 0.2047 -0.0712 -0.2556 -0.2641 0.1227 -0.0446 -0.0809 -0.0320 4 FE1 1s 0.7716 0.6165 -1.6735 1.4594 0.0299 3.2250 -1.3055 0.0071 0.2521 0.1342 5 FE1 1s -1.8214 4.3008 -5.5288 5.1292 -5.5446 -6.5351 3.0483 5.3000 -0.9284 -2.1127 6 FE1 1s -0.2321 0.5014 -0.5604 0.5626 -0.3210 -0.4693 0.2736 0.3496 0.1056 -0.0928 7 FE1 2px 0.0021 0.0044 0.0028 0.0024 -0.0004 -0.0064 -0.0138 -0.0058 0.0055 -0.0003 8 FE1 2px 0.0150 0.0318 0.0203 0.0178 -0.0027 -0.0463 -0.1004 -0.0421 0.0401 -0.0024 9 FE1 2px 0.0166 0.0301 0.0305 0.0246 0.0036 -0.0335 -0.0763 -0.0370 0.0447 -0.0177 10 FE1 2px -0.2456 -0.7735 -0.6578 -0.3488 -0.1631 0.3880 1.0254 0.4826 -0.7626 0.2677 11 FE1 2px -0.6180 0.4650 -0.7597 -0.6102 -0.3152 -0.3372 -0.8971 0.0896 0.0920 -0.5803 12 FE1 2pz -0.0010 -0.0004 0.0027 -0.0024 0.0011 -0.0125 0.0067 0.0008 0.0015 -0.0003 13 FE1 2pz -0.0069 -0.0027 0.0197 -0.0173 0.0078 -0.0910 0.0488 0.0060 0.0107 -0.0025 14 FE1 2pz -0.0230 0.0151 -0.0016 0.0101 -0.0200 -0.0940 0.0486 0.0366 0.0337 -0.0062 15 FE1 2pz 0.3177 -0.6277 0.1697 -0.8431 1.6993 1.0668 -0.7457 -0.6191 -0.6921 0.2135 16 FE1 2pz 0.8343 -1.4490 1.6555 -1.5736 1.2062 1.5282 -0.7854 -1.4600 -0.0843 0.4325 17 FE1 3d0 -0.0067 0.0188 -0.0202 0.0292 -0.0598 0.0391 -0.0123 -0.0676 -0.0662 -0.0074 18 FE1 3d0 0.0057 0.0515 -0.0704 0.0574 -0.0505 0.0287 -0.0061 -0.0993 -0.0827 -0.0048 19 FE1 3d0 -0.3764 -0.1631 0.8688 -0.0674 -0.4114 -0.3344 0.3499 2.3123 2.5970 0.0777 20 FE1 3d1+ 0.0207 0.0027 0.0009 -0.0069 -0.0016 -0.0290 -0.0481 -0.0084 0.0010 -0.0344 21 FE1 3d1+ 0.0216 0.0140 -0.0025 -0.0292 -0.0057 0.0030 0.0273 0.0172 -0.0423 -0.0248 22 FE1 3d1+ -0.2625 -0.1259 0.0089 0.1132 0.0903 0.1493 0.0815 -0.0511 0.1201 -0.3207 23 FE1 3d2+ 0.0083 0.0186 0.0017 0.0000 0.0004 0.0085 0.0296 0.0253 -0.0407 0.0029 24 FE1 3d2+ 0.0270 0.0137 0.0036 0.0144 -0.0022 -0.0224 -0.0078 0.0183 -0.0305 0.0526 25 FE1 3d2+ -0.5403 -0.1991 -0.0838 -0.0847 0.0586 0.0779 -0.3162 -0.1612 0.5986 -0.2145 26 FE1 4f0 -0.0011 0.0009 0.0002 0.0011 -0.0020 0.0007 0.0006 0.0015 0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0001 0.0006 0.0012 0.0003 -0.0003 -0.0003 -0.0003 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 -0.0003 -0.0004 -0.0002 0.0002 0.0009 0.0011 -0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 0.0006 0.0005 -0.0017 0.0017 -0.0010 -0.0007 -0.0008 0.0000 30 FE2 1s -0.0130 0.0181 -0.0182 0.0285 -0.0100 0.0152 -0.0028 -0.0188 0.0041 0.0047 31 FE2 1s -0.0292 0.0371 -0.0390 0.0655 -0.0320 0.0466 -0.0148 -0.0443 -0.0011 0.0109 32 FE2 1s -0.0327 0.0623 -0.0554 0.0674 0.0191 -0.0208 0.0335 -0.0414 0.0591 0.0123 33 FE2 1s 0.2132 -0.2583 0.2737 0.0429 -1.2899 1.7932 -1.0724 -0.6458 -1.6656 -0.1295 34 FE2 1s 0.9482 -4.4627 6.5160 -5.6818 5.2537 4.5961 -2.1764 -4.7597 1.4702 2.0554 35 FE2 1s 0.4134 -0.4911 0.3873 -0.6028 0.6626 0.3383 -0.1901 -0.5575 -0.1230 0.1202 36 FE2 2px 0.0011 -0.0110 0.0015 0.0163 0.0015 -0.0013 0.0002 -0.0038 0.0022 -0.0032 37 FE2 2px 0.0082 -0.0812 0.0114 0.1207 0.0111 -0.0099 0.0017 -0.0285 0.0165 -0.0234 38 FE2 2px -0.0116 -0.0544 0.0087 0.0661 0.0139 -0.0057 -0.0078 -0.0134 0.0072 -0.0425 39 FE2 2px 0.2929 1.2933 0.1103 -1.2964 -0.1624 0.1488 0.0563 0.2092 -0.0861 0.7784 40 FE2 2px 0.9793 0.0829 0.3760 0.4704 -0.0028 0.4053 0.8916 -0.0139 0.0060 0.0048 41 FE2 2pz -0.0007 -0.0001 0.0011 0.0037 -0.0121 0.0095 -0.0051 0.0054 -0.0031 -0.0023 42 FE2 2pz -0.0052 -0.0005 0.0078 0.0275 -0.0898 0.0705 -0.0382 0.0400 -0.0228 -0.0169 43 FE2 2pz -0.0096 0.0367 -0.0373 0.0580 -0.0712 0.0248 -0.0059 0.0197 0.0038 -0.0083 44 FE2 2pz 0.2452 -0.5991 0.4849 -0.9286 1.3482 0.3320 -0.3097 -1.4381 -0.9112 0.2730 45 FE2 2pz 0.6144 -1.4404 1.7380 -1.8064 1.7966 1.3027 -0.6652 -1.3927 0.1766 0.5242 46 FE2 3d0 -0.0082 0.0211 -0.0073 0.0213 -0.0428 0.0071 0.0077 -0.0475 -0.0087 0.0016 47 FE2 3d0 0.0179 0.0253 -0.0209 0.0224 -0.0145 0.0473 -0.0086 -0.0507 -0.0139 0.0031 48 FE2 3d0 0.0739 -1.0926 0.4999 -1.0951 1.3079 -0.2607 -0.4953 0.8668 -0.9650 -0.1245 49 FE2 3d1+ -0.0138 0.0120 -0.0182 -0.0411 -0.0139 0.0061 -0.0042 -0.0262 0.0433 0.0274 50 FE2 3d1+ 0.0005 -0.0388 0.0180 0.0448 0.0061 0.0062 -0.0017 -0.0307 0.0433 0.0023 51 FE2 3d1+ 0.3537 0.2741 -0.0854 0.1389 -0.0426 -0.3303 -0.1744 0.8166 -1.2037 0.4677 52 FE2 3d2+ 0.0018 0.0244 -0.0108 -0.0087 -0.0012 -0.0248 -0.0291 0.0397 -0.0768 -0.0227 53 FE2 3d2+ 0.0201 0.0066 0.0096 0.0311 0.0114 -0.0294 -0.0339 0.0345 -0.0469 0.0337 54 FE2 3d2+ -0.1150 -0.3882 0.1700 -0.1310 -0.0756 0.7176 0.9320 -1.0020 1.7409 0.4432 55 FE2 4f0 0.0005 0.0005 -0.0008 0.0011 0.0004 -0.0005 0.0007 0.0004 0.0013 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 0.0009 0.0001 0.0001 -0.0003 -0.0004 -0.0037 57 FE2 4f2+ -0.0001 -0.0009 0.0011 0.0013 0.0007 0.0004 -0.0002 -0.0008 0.0009 -0.0028 58 FE2 4f3+ 0.0001 0.0010 -0.0006 0.0019 -0.0021 0.0019 -0.0011 0.0000 -0.0012 -0.0004 59 H1 1s -0.0075 0.0034 0.0052 -0.0231 0.0910 -0.0240 0.0291 0.0328 0.0066 -0.1539 60 H1 1s 0.0577 0.0225 -0.0466 -0.2487 0.8516 -0.2545 0.4968 0.1205 0.1615 -2.1315 61 H23 1s 0.0603 -0.0240 -0.0354 -0.0385 0.1160 -0.0800 0.0141 0.0442 0.0737 0.1684 62 H23 1s 0.4114 -0.0861 -0.3728 -0.2574 0.9995 -1.0893 0.1687 0.1824 0.4827 2.1828 63 O1 1s 0.0086 0.0039 -0.0236 -0.0420 0.0800 -0.0203 0.0537 0.0004 -0.0211 -0.0210 64 O1 1s 0.0124 -0.0907 0.1676 0.4775 -0.4427 0.1955 -0.5692 -0.0960 0.0391 0.1700 65 O1 2px 0.0494 0.0140 -0.0497 -0.0425 0.0054 -0.0198 -0.0059 0.0071 -0.0359 0.2189 66 O1 2px 0.0890 -0.0101 -0.0617 -0.1343 -0.0686 -0.0565 -0.0109 0.1369 -0.1043 0.7118 67 O1 2px -0.2388 -0.2920 0.4622 0.4975 -0.7149 0.5218 -0.8471 0.3069 -0.4244 1.7194 68 O1 2pz -0.0594 -0.0016 -0.0459 -0.0788 -0.0731 -0.0838 -0.0312 0.0155 0.0366 0.0031 69 O1 2pz -0.1042 0.0135 -0.1925 -0.1441 -0.1535 -0.1934 -0.0762 0.0559 0.0985 0.0252 70 O1 2pz 0.9807 0.8375 2.9671 -0.4461 0.6420 1.4719 0.6210 -1.0347 1.5475 0.8987 71 O1 3d0 -0.0001 -0.0006 -0.0014 -0.0019 -0.0086 0.0140 0.0003 -0.0046 0.0051 0.0065 72 O1 3d1+ 0.0013 0.0066 0.0138 -0.0048 -0.0027 -0.0036 -0.0010 -0.0022 -0.0002 -0.0001 73 O1 3d2+ 0.0015 -0.0007 0.0002 -0.0022 0.0081 0.0028 -0.0016 0.0043 0.0059 -0.0159 74 O23 1s 0.0565 0.0038 -0.0645 -0.0028 0.1264 -0.0906 0.0044 -0.0730 0.0277 0.0324 75 O23 1s -0.2304 0.0515 0.1567 -0.1068 -0.8428 0.9811 -0.0298 0.3489 -0.2466 -0.2458 76 O23 2px 0.0610 0.0091 -0.0382 -0.0114 -0.1151 0.0341 -0.0191 -0.0825 0.1706 0.0508 77 O23 2px 0.1688 0.0491 -0.1720 -0.0765 -0.2070 0.1159 0.0282 -0.2462 0.3809 0.1706 78 O23 2px -1.3498 -0.9629 0.6156 0.7626 1.4510 -0.8282 0.2523 -1.0836 1.2613 1.3618 79 O23 2py -0.0146 0.0213 0.0232 0.0102 -0.0779 -0.0156 -0.0025 0.1302 -0.1144 0.2084 80 O23 2py 0.0644 0.1257 -0.1023 0.0543 -0.1017 -0.0865 -0.0066 0.2105 -0.4023 0.6975 81 O23 2py 0.7509 0.5890 -0.6735 -0.5591 1.0189 -1.8343 0.4597 -0.0153 -0.7603 1.3253 82 O23 2pz 0.0566 0.0028 0.1141 0.0760 -0.0527 -0.0743 0.1346 0.0722 0.0212 -0.0303 83 O23 2pz 0.1533 0.0880 0.1388 0.2265 -0.0512 -0.1430 0.2946 0.1957 0.0877 -0.0830 84 O23 2pz -1.6895 -2.3730 1.2511 -1.8378 0.0992 1.0876 -1.4024 -0.8828 1.0509 0.3722 85 O23 3d2- 0.0070 -0.0024 -0.0029 -0.0114 0.0103 0.0033 0.0015 0.0210 -0.0042 0.0157 86 O23 3d1- 0.0067 0.0133 -0.0073 0.0028 0.0105 0.0038 -0.0115 0.0038 0.0012 -0.0022 87 O23 3d0 -0.0003 0.0018 0.0007 0.0103 -0.0129 0.0146 -0.0145 -0.0001 -0.0154 -0.0085 88 O23 3d1+ 0.0066 0.0000 -0.0027 0.0080 0.0062 0.0090 0.0091 0.0003 0.0067 0.0018 89 O23 3d2+ 0.0005 0.0085 -0.0042 -0.0090 -0.0098 0.0016 0.0096 0.0044 -0.0185 -0.0082 90 N12 1s 0.0010 -0.0109 0.0523 -0.0237 -0.0308 -0.0458 -0.0339 -0.0324 0.0114 0.0016 91 N12 2px 0.1409 -0.1965 -0.1179 0.0461 -0.0001 -0.0361 -0.0854 0.0290 -0.0032 -0.0439 92 N12 2px 0.5634 -0.8774 -0.4660 0.1198 0.0646 0.0063 -0.3332 0.5081 -0.0621 -0.1442 93 N12 2py 0.0989 0.0667 -0.0602 -0.0059 0.0558 0.0890 -0.0113 0.0565 0.0830 0.0334 94 N12 2py 0.2050 0.0687 -0.1346 -0.1618 0.4195 0.9676 0.1707 0.8119 0.7281 0.0444 95 N12 2pz -0.1252 0.0514 0.0029 0.0487 0.1225 0.0561 0.0096 -0.1448 -0.0703 0.0852 96 N12 2pz -0.3486 0.1665 -0.1600 0.1102 0.7643 0.8147 0.1858 -1.2693 -1.2473 0.3814 97 N3 1s -0.0036 -0.0193 0.0266 -0.0077 -0.0091 0.0109 0.0573 0.0022 -0.0170 0.0030 98 N3 2px 0.1553 -0.0865 0.0277 -0.0481 -0.0669 -0.0590 0.0015 -0.0447 -0.0342 -0.0109 99 N3 2px 0.4713 -0.3837 -0.0432 -0.2215 -0.4249 -0.3159 0.4557 -0.3863 -0.6144 -0.1628 100 N3 2pz 0.0741 0.0049 -0.0746 -0.0369 0.0084 0.0136 -0.0490 -0.0846 -0.0475 -0.0610 101 N3 2pz 0.2568 0.0273 -0.2900 -0.1072 0.1487 0.0688 -0.6581 -0.6903 -0.2744 -0.1493 102 N45 1s 0.0111 0.0035 -0.0277 0.0631 0.0013 -0.0213 0.0371 -0.0135 -0.0006 0.0172 103 N45 2px 0.1006 0.0466 0.1348 0.0260 0.0441 -0.0023 -0.0572 0.0761 -0.0825 -0.0455 104 N45 2px 0.4487 0.3876 0.5928 0.2094 0.1915 -0.2131 -0.5758 0.8976 -1.0160 -0.3573 105 N45 2py 0.0059 -0.0873 0.0148 -0.1428 -0.0179 0.0550 -0.0141 0.0397 0.0079 0.0223 106 N45 2py -0.1973 -0.3740 0.0043 -0.9320 -0.2666 0.4997 -0.0138 0.1812 0.6027 0.0143 107 N45 2pz 0.0414 -0.0175 0.0575 -0.0095 0.0234 0.0575 -0.0016 0.0166 0.0450 -0.0423 108 N45 2pz 0.2263 -0.7773 0.6857 -0.3369 0.6891 0.2898 -0.0167 0.0673 0.1408 -0.0832 109 N6 1s -0.0191 0.0362 -0.0257 -0.0263 -0.0009 -0.0175 -0.0127 -0.0051 -0.0027 -0.0164 110 N6 2px 0.0227 0.0699 -0.0344 0.0092 -0.0143 -0.0113 0.0260 -0.0292 0.0354 0.0260 111 N6 2px 0.0707 0.5138 -0.1772 -0.2776 -0.0346 -0.0109 0.1910 -0.4674 0.3079 0.0013 112 N6 2pz -0.0936 -0.0429 0.0151 -0.0284 0.0294 -0.0066 -0.0539 0.0464 -0.0201 0.0672 113 N6 2pz -0.3880 -0.1783 0.1347 -0.6119 0.3539 -0.1433 -0.4676 0.4188 -0.4979 0.1489 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2644 0.2796 0.3018 0.3491 0.3755 0.3822 0.6494 0.7119 0.7847 0.7962 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0028 0.0021 0.0176 -0.0112 0.0615 0.0773 0.0342 -0.0033 0.0019 0.0094 2 FE1 1s 0.0017 -0.0017 0.0381 -0.0194 0.1109 0.1384 0.1018 -0.0083 0.0106 0.0093 3 FE1 1s 0.0264 0.0318 0.0497 -0.0538 0.2762 0.3505 -0.0066 -0.0062 -0.0277 0.0792 4 FE1 1s -0.3492 -0.3832 0.1501 0.3470 -1.5228 -2.8090 0.3887 0.0331 0.9420 -0.0121 5 FE1 1s 1.7653 3.3927 0.6473 1.8724 -9.7039 8.7130 2.1149 -0.3090 -4.3999 -0.9785 6 FE1 1s 0.0409 0.1904 -0.3277 0.1760 -0.6569 0.4556 -0.0523 -0.0377 -0.0353 0.0423 7 FE1 2px -0.0011 -0.0004 0.0002 -0.0178 -0.0044 0.0021 0.0022 0.0036 0.0093 -0.0112 8 FE1 2px -0.0077 -0.0033 0.0012 -0.1300 -0.0321 0.0155 0.0167 0.0266 0.0695 -0.0838 9 FE1 2px -0.0349 -0.0002 0.0030 -0.1415 -0.0321 0.0085 -0.0081 -0.0151 -0.0415 0.0559 10 FE1 2px 1.1260 -0.6403 -0.1026 2.2353 0.5250 -0.1266 0.0731 0.3693 0.1660 -0.2399 11 FE1 2px -0.1521 0.4165 -0.0491 1.0454 0.4603 -0.3796 -0.1180 -0.3248 -0.2776 0.3413 12 FE1 2pz 0.0012 0.0014 -0.0040 0.0023 -0.0161 -0.0050 0.0125 -0.0008 0.0111 0.0017 13 FE1 2pz 0.0091 0.0099 -0.0291 0.0165 -0.1182 -0.0364 0.0929 -0.0061 0.0827 0.0125 14 FE1 2pz 0.0082 0.0092 -0.0425 0.0274 -0.1396 -0.1001 -0.0669 0.0076 -0.0704 -0.0556 15 FE1 2pz -0.0108 -0.0491 1.4458 -0.5342 2.6007 2.1561 0.5158 -0.0912 -0.3432 0.3018 16 FE1 2pz -0.2902 -0.7174 0.1972 -0.5195 2.2776 -1.9267 -0.5537 0.1156 0.7527 0.2315 17 FE1 3d0 0.0041 0.0243 -0.0561 0.0237 -0.0773 0.0319 -0.1438 0.0150 -0.2251 -0.2152 18 FE1 3d0 -0.0030 0.0214 -0.0896 0.0027 0.0028 0.0291 0.1949 -0.0195 0.3135 0.3121 19 FE1 3d0 -0.2729 -0.9567 -0.5100 -0.2481 0.7112 -3.0864 -1.2966 0.2334 0.8361 -0.5575 20 FE1 3d1+ -0.0854 -0.0030 0.0044 0.0094 -0.0048 0.0024 -0.0112 -0.0210 -0.0859 0.1542 21 FE1 3d1+ -0.0873 -0.0236 0.0006 0.0501 0.0202 -0.0066 0.0555 0.0791 0.2926 -0.4291 22 FE1 3d1+ 1.4796 1.2733 -0.0612 -2.3100 -0.1168 -0.2400 -0.1302 -0.4905 -0.4899 0.6366 23 FE1 3d2+ -0.0566 -0.0820 -0.0037 -0.0047 -0.0092 -0.0038 0.0011 0.0509 0.0193 -0.0032 24 FE1 3d2+ -0.0861 -0.1013 0.0043 -0.0049 -0.0279 0.0284 -0.0255 -0.1025 -0.1295 0.1038 25 FE1 3d2+ 1.9250 2.3254 -0.0066 0.6701 0.5860 -0.3470 0.0400 -0.2992 0.1489 -0.0097 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0005 -0.0036 0.0004 -0.0030 -0.0032 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 -0.0008 0.0021 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 0.0003 0.0006 0.0005 -0.0003 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0030 0.0018 0.0004 -0.0001 0.0008 0.0009 30 FE2 1s -0.0062 0.0012 -0.0929 -0.0012 0.0116 -0.0226 0.0100 0.0016 0.0026 -0.0042 31 FE2 1s -0.0121 0.0052 -0.1954 -0.0044 0.0329 -0.0566 0.0696 0.0031 -0.0366 -0.0282 32 FE2 1s -0.0250 -0.0079 -0.3230 0.0038 0.0056 -0.0453 -0.1784 0.0083 0.1965 0.0645 33 FE2 1s 0.1362 0.3193 2.4950 0.1680 -0.6975 0.8617 1.8531 -0.1825 -1.0834 0.1227 34 FE2 1s -1.5585 -3.3493 -0.5227 -1.9787 9.6476 -8.7185 -2.5332 0.3588 4.4821 0.9114 35 FE2 1s -0.0677 -0.1941 0.0874 -0.1798 0.8571 -0.3367 -0.1602 0.0415 0.0390 -0.0231 36 FE2 2px 0.0114 -0.0099 -0.0008 0.0121 0.0028 0.0001 -0.0002 -0.0185 0.0026 -0.0026 37 FE2 2px 0.0847 -0.0735 -0.0058 0.0902 0.0207 0.0006 -0.0015 -0.1404 0.0195 -0.0196 38 FE2 2px 0.0512 -0.0315 -0.0017 0.0602 0.0109 -0.0003 0.0026 0.0949 -0.0114 0.0134 39 FE2 2px -0.7608 0.2385 0.0398 -1.8908 -0.5043 0.1378 -0.0634 -0.4377 -0.1552 0.1681 40 FE2 2px -0.9060 0.7142 0.0573 -0.6507 -0.0590 -0.0803 0.0411 0.6347 0.0634 -0.1537 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0104 0.0130 -0.0232 0.0008 0.0071 -0.0013 42 FE2 2pz 0.0000 0.0212 -0.0886 0.0195 -0.0774 0.0973 -0.1756 0.0063 0.0541 -0.0098 43 FE2 2pz -0.0072 0.0090 -0.1414 0.0094 -0.0314 -0.0136 0.0913 -0.0042 0.0011 0.0244 44 FE2 2pz 0.1001 -0.0951 3.0451 -0.3384 1.4916 0.4141 0.4304 -0.0679 -0.1952 0.2698 45 FE2 2pz -0.3881 -0.8369 -0.0549 -0.5277 2.6713 -1.9614 -0.1460 0.0708 0.3525 -0.0330 46 FE2 3d0 -0.0095 -0.0190 0.0716 -0.0179 0.1427 -0.0190 -0.1258 0.0242 -0.2787 -0.2353 47 FE2 3d0 -0.0114 -0.0040 -0.0773 0.0046 -0.0411 0.0466 0.2502 -0.0497 0.6272 0.5326 48 FE2 3d0 0.5861 0.8350 1.8526 0.1305 -1.6454 2.5422 0.4952 -0.0944 -2.1601 -0.7980 49 FE2 3d1+ -0.0003 -0.0506 0.0032 -0.0141 -0.0265 0.0286 -0.0044 -0.1970 0.0309 -0.1608 50 FE2 3d1+ 0.0281 -0.0249 0.0011 0.0412 -0.0039 0.0134 0.0199 0.6553 -0.1068 0.3921 51 FE2 3d1+ 0.0460 1.6716 -0.0936 -1.7446 0.2901 -0.6589 -0.0968 -1.0628 0.0348 -0.2745 52 FE2 3d2+ 0.0406 -0.0140 -0.0124 -0.0139 0.0426 -0.0553 -0.0118 -0.0490 -0.0176 0.2149 53 FE2 3d2+ 0.0406 0.0088 0.0028 0.0087 -0.0389 0.0537 0.0265 0.2490 0.0153 -0.4621 54 FE2 3d2+ -1.6896 0.0649 0.2348 0.0560 -0.5622 0.6364 0.0314 -0.0910 0.1076 0.3239 55 FE2 4f0 -0.0004 -0.0001 -0.0004 0.0002 -0.0021 -0.0047 0.0006 -0.0002 0.0048 0.0023 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0007 -0.0006 0.0000 0.0020 -0.0004 0.0010 57 FE2 4f2+ 0.0025 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 0.0002 -0.0007 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 0.0006 0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0598 0.0168 -0.0407 -0.0158 0.0174 -0.0169 0.0755 0.0758 0.0069 0.1653 60 H1 1s -0.9381 0.6598 -1.0260 -0.0117 0.8643 0.5667 -0.3383 -0.0740 -0.0366 -0.2793 61 H23 1s 0.0621 -0.0256 -0.0802 -0.0036 -0.0091 0.0510 0.1682 -0.0985 0.2128 -0.0078 62 H23 1s 0.7926 -0.6527 -2.1903 -0.3731 1.3341 1.6024 -0.6988 0.1476 -0.2566 0.0046 63 O1 1s -0.0466 0.0491 0.0070 0.0415 -0.0044 -0.0394 -0.0195 0.0141 -0.0129 0.0021 64 O1 1s 0.5784 -0.8104 0.0994 -0.5047 -0.1642 0.1262 -0.0212 0.1592 -0.0431 0.2100 65 O1 2px 0.0629 -0.0595 0.1493 0.0112 -0.1264 -0.1453 0.0731 0.0503 -0.0059 0.0769 66 O1 2px 0.1648 -0.1130 0.4601 0.1478 -0.3750 -0.3608 0.0038 0.0687 -0.1127 0.0016 67 O1 2px 1.4390 -1.7844 1.0169 -0.5133 -1.1420 -0.3245 0.2672 0.0566 -0.1173 -0.0707 68 O1 2pz -0.0911 0.0172 0.1133 -0.1561 0.0416 0.0636 0.0215 0.0501 0.0120 -0.0409 69 O1 2pz -0.2541 0.0569 0.2556 -0.5088 0.1203 0.0962 0.0535 0.0329 -0.0536 0.0163 70 O1 2pz -2.0406 -1.7227 -0.7512 -0.7257 1.2702 -2.1358 -0.8436 0.6013 1.7973 0.1406 71 O1 3d0 0.0035 0.0083 0.0033 0.0034 0.0032 0.0076 -0.0224 -0.0005 -0.0277 -0.0385 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0122 0.0054 0.0103 0.0236 -0.0002 -0.0048 73 O1 3d2+ 0.0011 -0.0042 0.0028 -0.0071 -0.0066 -0.0071 0.0217 0.0183 0.0088 0.0473 74 O23 1s 0.0495 -0.0520 -0.0001 -0.0288 -0.0398 -0.0618 -0.0390 -0.0066 -0.0040 -0.0255 75 O23 1s -0.5997 0.7974 0.3291 0.4836 0.2221 -0.0861 0.0055 -0.1598 0.2863 -0.0041 76 O23 2px 0.1209 0.0036 -0.1574 -0.0529 0.1014 0.1761 -0.0603 -0.0811 0.0720 -0.2174 77 O23 2px 0.2586 0.1236 -0.4676 -0.0834 0.3447 0.4372 -0.0199 0.1420 -0.1037 0.3369 78 O23 2px 1.4407 -0.4618 -1.0058 -0.4563 0.1863 1.3926 -0.2079 -0.2617 0.3313 0.1350 79 O23 2py -0.0303 -0.0523 -0.2739 -0.0209 0.2151 0.2399 -0.1557 0.1203 -0.1264 0.1539 80 O23 2py -0.0842 -0.1576 -0.8333 0.0125 0.6539 0.6726 -0.0166 -0.0147 0.1235 0.0161 81 O23 2py 0.6722 -1.7553 -2.0932 -0.6872 1.1853 1.1511 -0.4710 0.2336 -0.0068 0.1522 82 O23 2pz 0.0993 -0.0465 0.2187 0.1183 0.1754 0.1191 0.0386 -0.0507 -0.0328 0.0344 83 O23 2pz 0.2818 -0.1405 0.4950 0.3817 0.4923 0.1967 0.1042 -0.0341 -0.1219 0.0333 84 O23 2pz 0.5699 -1.0746 -2.0257 -0.3507 4.7166 -6.2251 -1.8643 -0.2637 3.2122 0.6774 85 O23 3d2- -0.0089 0.0066 0.0051 0.0126 -0.0041 -0.0146 0.0386 -0.0111 0.0492 0.0394 86 O23 3d1- 0.0059 0.0145 -0.0167 -0.0080 -0.0260 -0.0084 -0.0112 0.0377 0.0214 -0.0133 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0033 0.0134 0.0007 -0.0470 0.0082 -0.0571 -0.0323 88 O23 3d1+ -0.0101 -0.0109 -0.0076 0.0137 -0.0222 0.0065 -0.0094 -0.0134 -0.0038 -0.0134 89 O23 3d2+ -0.0147 0.0087 -0.0045 0.0093 0.0155 -0.0063 -0.0255 0.0302 -0.0451 0.0449 90 N12 1s -0.0136 0.0171 -0.0052 0.0495 -0.0004 -0.0188 0.0558 0.0163 0.0764 -0.0569 91 N12 2px -0.0741 -0.0748 -0.0160 0.0501 -0.0069 -0.0900 -0.2228 0.0070 -0.1388 0.0213 92 N12 2px -0.9990 -1.3582 0.1238 -0.1555 0.2464 -0.0904 0.1789 0.2787 0.5641 -0.4716 93 N12 2py 0.0416 0.0554 -0.0286 0.0398 -0.0138 -0.1800 -0.4505 -0.0850 -0.4454 0.3019 94 N12 2py 1.0458 0.5015 0.1869 -0.2386 0.8857 -0.5506 0.1959 0.0784 0.6894 -0.3576 95 N12 2pz -0.0694 0.0093 -0.0270 0.0869 -0.0392 -0.0652 -0.2328 -0.0877 -0.2596 0.2278 96 N12 2pz -0.3386 -0.2964 -0.0576 0.4513 -0.1150 0.8173 0.8028 0.1287 0.5261 -0.2361 97 N3 1s 0.0109 -0.0214 -0.0048 -0.0459 -0.0198 -0.0072 0.0080 -0.0219 -0.0362 0.0547 98 N3 2px 0.0196 0.0384 0.0156 0.0203 0.0085 0.0857 0.1361 -0.0731 -0.0723 0.1756 99 N3 2px 0.6039 0.3371 -0.1504 0.0632 -0.2948 0.2348 0.1147 0.1222 0.1017 -0.3253 100 N3 2pz 0.0561 -0.0004 -0.0353 -0.0788 -0.0006 -0.0974 -0.1086 0.1520 0.1926 -0.3035 101 N3 2pz 0.2252 0.6278 -0.0179 -0.2598 0.0400 0.2998 0.3410 -0.3521 -0.3239 0.6485 102 N45 1s -0.0236 0.0401 0.0238 -0.0264 0.0086 -0.0172 0.0758 -0.0890 -0.0456 -0.0204 103 N45 2px 0.0246 0.0355 0.0835 -0.0418 -0.0767 0.1143 -0.3104 0.0145 0.1679 0.0031 104 N45 2px 0.7338 0.1402 -0.2266 -0.2137 -0.2680 0.0550 0.3676 -0.7274 -0.4997 -0.3230 105 N45 2py -0.0282 0.0459 0.1606 0.0307 -0.1412 0.2391 -0.5263 0.4915 0.2666 0.1527 106 N45 2py -0.3892 -0.1879 -0.1362 0.2692 -1.0779 0.9209 0.7047 -0.5457 -0.8876 -0.2316 107 N45 2pz 0.0192 -0.0784 -0.1017 -0.0004 -0.0010 -0.0384 0.2873 -0.3188 -0.2324 -0.0787 108 N45 2pz -0.0402 0.0091 0.5736 0.3332 -0.6013 0.8123 -0.6463 0.6706 0.0842 0.0064 109 N6 1s 0.0274 -0.0364 0.0103 0.0244 -0.0005 0.0037 0.0426 0.0833 -0.0365 0.0011 110 N6 2px -0.0503 0.0086 -0.0839 -0.0248 0.0348 -0.0844 0.3363 0.4058 -0.2399 0.0084 111 N6 2px -0.1916 -0.5325 0.1368 -0.0596 0.3242 -0.2081 -0.4352 -0.7459 0.5743 0.1765 112 N6 2pz -0.0133 0.0863 -0.0468 -0.0273 0.0137 -0.0368 0.1550 0.2989 -0.1251 -0.0521 113 N6 2pz 0.3131 0.3292 0.2326 -0.3282 -0.1704 0.1606 -0.3911 -0.6625 0.0895 -0.0692 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8341 0.8897 0.9947 1.0855 1.1539 1.1794 1.2087 1.2140 1.2471 1.2695 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 -0.0015 0.0018 -0.0018 0.0145 -0.0040 -0.0042 -0.0395 -0.0003 0.0152 2 FE1 1s 0.0478 0.0327 0.0108 -0.0059 0.0385 -0.0074 -0.0081 -0.0974 -0.0034 0.0347 3 FE1 1s -0.2575 -0.1678 -0.0234 0.0020 0.0359 -0.0167 -0.0223 -0.1048 0.0099 0.0546 4 FE1 1s 1.3155 1.1796 0.1362 0.0135 -0.9313 -0.0584 0.1848 0.9697 0.0435 -0.2007 5 FE1 1s -2.6496 -3.8210 -0.3827 0.0012 -1.5584 -0.1962 -0.1783 1.6961 0.2519 -1.0978 6 FE1 1s 0.1042 0.0705 -0.0066 -0.0089 0.1433 -0.1374 0.0053 -0.1847 -0.0217 -0.0817 7 FE1 2px 0.0040 -0.0127 -0.0007 0.0027 0.0009 -0.0005 0.0053 -0.0013 0.0002 -0.0046 8 FE1 2px 0.0298 -0.0953 -0.0054 0.0201 0.0070 -0.0034 0.0405 -0.0099 0.0017 -0.0350 9 FE1 2px -0.0036 0.0464 0.0002 -0.0089 0.0007 -0.0118 -0.0248 0.0105 0.0076 0.0295 10 FE1 2px -0.1435 0.1060 0.2188 0.1331 -0.1187 0.3546 -0.1922 -0.1301 0.0608 0.0515 11 FE1 2px -0.1563 0.4440 -0.1367 0.0311 0.0625 -0.2426 0.2208 0.1464 -0.2120 -0.1059 12 FE1 2pz 0.0148 0.0125 0.0020 -0.0002 -0.0002 0.0040 0.0014 0.0034 -0.0026 -0.0016 13 FE1 2pz 0.1107 0.0938 0.0152 -0.0018 -0.0015 0.0308 0.0107 0.0258 -0.0195 -0.0122 14 FE1 2pz 0.0164 -0.0193 -0.0054 0.0020 -0.0140 -0.0076 0.0012 0.0490 0.0120 -0.0201 15 FE1 2pz -0.8874 -0.5914 -0.0759 -0.0263 0.7442 -0.1709 -0.1677 -1.3731 0.0076 0.4864 16 FE1 2pz -0.2469 0.1363 0.0249 0.0198 0.1478 0.2186 -0.0293 -0.2133 -0.0982 0.1938 17 FE1 3d0 0.2315 0.0468 0.0039 -0.0057 0.0206 -0.0768 -0.0381 -0.3492 -0.0087 0.1159 18 FE1 3d0 -0.3656 -0.0841 -0.0066 0.0138 -0.1494 0.1553 0.0932 0.8576 0.0234 -0.2911 19 FE1 3d0 1.5281 1.0856 0.1491 0.0114 0.3631 0.3995 -0.0085 -0.4194 -0.2495 0.1892 20 FE1 3d1+ 0.0393 -0.0198 0.3018 -0.0985 -0.0912 0.2630 -0.0504 -0.0575 -0.1451 -0.0017 21 FE1 3d1+ -0.0356 -0.0780 -0.6217 0.1744 0.2126 -0.6049 0.0747 0.1322 0.3389 0.0526 22 FE1 3d1+ 0.0120 0.4599 0.7609 -0.3407 0.0434 -0.0711 0.2787 0.0736 0.0802 0.3562 23 FE1 3d2+ 0.0391 -0.1075 0.4002 -0.2438 0.0865 -0.2270 0.0414 0.0614 0.1426 0.0996 24 FE1 3d2+ -0.1058 0.2898 -0.8384 0.5540 -0.1968 0.5106 -0.0732 -0.1314 -0.3591 -0.2949 25 FE1 3d2+ 0.2222 -0.2174 1.1359 -0.7107 0.1204 -0.2471 0.1463 0.0597 0.4937 0.7684 26 FE1 4f0 0.0038 0.0019 0.0003 0.0001 -0.0024 0.0009 0.0009 0.0064 -0.0001 -0.0019 27 FE1 4f1+ 0.0010 -0.0007 0.0010 0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 0.0004 28 FE1 4f2+ 0.0005 -0.0015 0.0019 0.0008 -0.0009 0.0028 0.0014 -0.0010 -0.0020 -0.0016 29 FE1 4f3+ -0.0006 0.0002 -0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0003 0.0019 30 FE2 1s 0.0151 0.0156 0.0033 0.0008 -0.0067 0.0127 0.0079 0.0536 -0.0003 -0.0154 31 FE2 1s 0.0345 0.0294 0.0084 0.0023 -0.0182 0.0373 0.0227 0.1589 0.0053 -0.0354 32 FE2 1s 0.0588 0.0867 0.0088 0.0011 -0.0049 0.0155 0.0103 0.0433 -0.0300 -0.0627 33 FE2 1s -1.0512 -0.8622 -0.1259 -0.0159 -0.5901 -0.6162 -0.1049 -0.6397 0.2646 0.3962 34 FE2 1s 2.5518 3.6458 0.3969 0.0060 1.1117 0.0896 0.1337 -1.9766 -0.3956 1.0195 35 FE2 1s -0.1043 -0.0432 0.0009 0.0077 0.0751 0.1938 0.0023 0.2481 0.0623 0.1141 36 FE2 2px 0.0021 -0.0066 0.0064 0.0041 -0.0005 0.0022 0.0065 -0.0007 -0.0037 -0.0053 37 FE2 2px 0.0162 -0.0506 0.0488 0.0315 -0.0039 0.0168 0.0502 -0.0052 -0.0286 -0.0408 38 FE2 2px -0.0127 0.0381 -0.0270 -0.0480 0.0005 -0.0061 -0.0424 0.0004 0.0311 0.0285 39 FE2 2px 0.0860 -0.0490 -0.0955 0.4433 -0.0328 0.1027 -0.0668 -0.0559 0.1601 0.0641 40 FE2 2px -0.1672 0.1985 -0.1949 -0.2796 0.0284 -0.1244 -0.1802 0.1223 -0.4731 0.0376 41 FE2 2pz 0.0091 0.0051 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz 0.0693 0.0393 0.0035 0.0003 -0.0241 -0.0011 0.0007 0.0139 0.0021 -0.0002 43 FE2 2pz -0.0453 -0.0140 -0.0009 0.0011 -0.0058 0.0140 0.0103 0.0698 -0.0061 -0.0374 44 FE2 2pz -0.6609 -0.3978 -0.0539 -0.0200 0.0542 -0.5153 -0.1628 -1.4589 0.0960 0.6231 45 FE2 2pz 0.3832 0.5463 0.0535 0.0019 0.2405 0.1601 0.0322 -0.0046 0.1461 0.4565 46 FE2 3d0 0.1757 0.0247 0.0073 0.0041 -0.1466 0.0162 0.0253 0.2062 -0.0084 -0.0877 47 FE2 3d0 -0.3950 -0.0422 -0.0166 -0.0116 0.3520 -0.0904 -0.0765 -0.6639 0.0206 0.2788 48 FE2 3d0 -0.6515 -1.2885 -0.1341 -0.0086 -0.1644 -0.1568 -0.1022 -0.1334 -0.0750 -0.4247 49 FE2 3d1+ -0.1546 0.1719 -0.0883 -0.3922 -0.0430 0.1081 -0.0074 -0.0422 0.0599 0.0561 50 FE2 3d1+ 0.3233 -0.3572 0.1715 0.9514 0.0992 -0.2547 -0.0020 0.1105 -0.1845 -0.1470 51 FE2 3d1+ -0.3643 0.6752 0.2457 -0.3128 -0.0153 0.0856 0.5793 -0.0766 0.3008 0.3964 52 FE2 3d2+ 0.2592 -0.2621 -0.2328 -0.2235 -0.0131 0.0205 -0.0934 -0.0076 0.0351 0.0018 53 FE2 3d2+ -0.6250 0.6892 0.5409 0.5337 0.0333 -0.0563 0.2367 0.0313 -0.1338 -0.0074 54 FE2 3d2+ 0.8090 -1.3611 -0.4894 -0.1458 -0.0327 0.0277 -0.8606 -0.0050 -0.0573 -0.0892 55 FE2 4f0 -0.0002 0.0016 0.0004 0.0005 -0.0022 0.0015 0.0015 0.0081 0.0001 -0.0028 56 FE2 4f1+ -0.0001 0.0008 0.0016 -0.0034 -0.0005 0.0014 0.0009 -0.0004 -0.0021 0.0025 57 FE2 4f2+ -0.0008 0.0017 -0.0014 -0.0027 0.0005 -0.0019 -0.0029 0.0009 -0.0003 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0007 0.0008 0.0043 0.0007 -0.0016 59 H1 1s -0.0292 0.1346 0.1022 0.2348 -0.7950 0.1601 -0.3260 -0.2735 0.6228 0.3840 60 H1 1s -0.0988 0.0509 -0.3870 -0.6709 1.5366 -0.5508 0.6947 0.5806 -1.3241 -0.8676 61 H23 1s -0.0299 -0.1102 -0.0702 -0.2226 -1.1620 -0.9256 0.3440 0.1365 -0.5330 -0.2457 62 H23 1s 0.1585 -0.1439 0.3485 0.6518 2.0215 2.0470 -0.7339 -0.4826 0.9873 0.4949 63 O1 1s 0.0033 0.0144 0.0380 0.1227 -0.0254 0.0655 -0.0166 -0.0321 0.0108 0.0126 64 O1 1s -0.1245 0.0970 -0.0015 0.0483 -0.2068 -0.0131 -0.0598 -0.0927 0.2435 0.0502 65 O1 2px 0.0237 -0.0049 0.0646 0.0356 0.2512 0.0036 0.0390 0.1004 -0.2667 -0.0913 66 O1 2px 0.0485 0.0257 0.0973 0.3261 -0.2725 0.2152 -0.0154 -0.1329 0.0938 0.0099 67 O1 2px 0.1137 -0.0731 0.2931 0.6995 -0.9366 0.5596 -0.4026 -0.5124 0.8987 0.4392 68 O1 2pz -0.0085 -0.0019 0.1013 0.0833 0.0068 -0.0623 0.0706 0.1201 0.0296 -0.1487 69 O1 2pz -0.1263 -0.1416 -0.0188 0.1501 0.1363 -0.2208 -0.0430 -0.1693 0.0346 0.3296 70 O1 2pz 1.4741 0.8469 -0.4819 0.1450 0.2704 0.2549 -0.3231 -0.5041 -0.2247 -0.3963 71 O1 3d0 -0.0004 0.0169 -0.0222 0.0154 0.0429 -0.0156 0.0219 0.0058 -0.0670 -0.0391 72 O1 3d1+ -0.0168 -0.0184 0.0192 0.0520 0.0314 -0.0690 0.0136 -0.0160 0.0248 0.0200 73 O1 3d2+ -0.0099 0.0173 0.0276 0.0495 -0.1109 0.0294 -0.0565 -0.0333 0.0764 0.0525 74 O23 1s 0.0159 -0.0003 -0.0390 -0.1207 0.0195 -0.0869 0.0150 0.0216 0.0053 0.0143 75 O23 1s -0.1738 -0.2077 -0.0046 -0.0388 -0.3590 -0.2154 0.0523 -0.0144 -0.2470 -0.0150 76 O23 2px -0.0835 0.0265 -0.1286 0.1079 -0.1850 -0.2027 -0.0356 0.0223 -0.0067 0.0326 77 O23 2px 0.0065 0.0120 0.1795 0.0172 0.1149 0.2544 -0.0108 -0.0309 -0.1284 -0.1016 78 O23 2px 0.6617 -1.3716 0.6972 0.0905 0.5059 0.8526 -0.5068 -0.3116 0.9406 0.7354 79 O23 2py 0.0876 -0.0673 0.1527 -0.0153 -0.3534 -0.2328 0.0509 0.0022 -0.2088 -0.0076 80 O23 2py -0.1905 -0.0226 0.0070 0.3636 0.1925 0.4361 0.0118 -0.0831 0.0094 -0.1017 81 O23 2py -0.4970 0.7299 -0.0855 0.7401 0.9710 1.0455 -0.1640 -0.1578 0.4515 0.0110 82 O23 2pz 0.0337 0.0125 -0.0924 -0.0846 -0.0808 0.1081 -0.0370 0.2026 -0.0753 -0.1339 83 O23 2pz -0.3227 -0.2060 -0.0282 -0.1504 0.0574 0.1555 -0.0694 -0.5591 0.0808 0.2892 84 O23 2pz 2.3473 3.6932 0.9701 -0.1461 0.8075 -0.0983 0.6194 -0.6843 -0.2706 0.8484 85 O23 3d2- -0.0006 -0.0391 0.0166 -0.0491 -0.1352 -0.1172 0.0466 0.0271 -0.0644 -0.0304 86 O23 3d1- 0.0419 -0.0056 -0.0191 0.0630 0.0013 -0.0330 0.0165 0.0684 0.0116 -0.0306 87 O23 3d0 0.0479 -0.0177 0.0197 -0.0156 0.0602 0.0482 -0.0286 -0.0450 0.0557 0.0397 88 O23 3d1+ -0.0089 0.0303 0.0814 -0.0041 0.0026 -0.0243 0.0180 0.0452 0.0128 -0.0061 89 O23 3d2+ 0.0567 -0.0373 0.0764 0.0097 0.0807 0.0605 -0.0420 -0.0065 0.0200 0.0237 90 N12 1s 0.0815 0.0113 0.0105 -0.0040 0.0004 0.0126 -0.0017 0.0007 0.0036 0.0057 91 N12 2px -0.2780 -0.1203 -0.1654 0.0955 0.0902 -0.2627 -0.2481 0.0068 0.1237 0.1799 92 N12 2px 0.4324 0.1283 -0.2089 0.1169 0.1252 0.0997 0.1113 -0.1349 -0.1784 -0.2273 93 N12 2py -0.5126 -0.1157 0.0607 -0.0829 0.0307 -0.0990 0.2270 -0.1842 -0.0901 -0.1619 94 N12 2py 0.8164 0.4010 0.4009 -0.1693 0.2647 0.0689 -0.0946 -0.1517 0.2550 0.4708 95 N12 2pz -0.2997 -0.0548 -0.1113 0.0307 -0.0896 -0.0666 -0.0582 0.3072 0.1130 0.0405 96 N12 2pz 0.4866 0.0942 -0.0347 0.0185 -0.0289 -0.1038 -0.0117 -0.1390 0.0581 -0.1129 97 N3 1s 0.0227 0.0731 -0.0031 0.0031 0.0076 -0.0180 0.0082 0.0109 0.0003 -0.0055 98 N3 2px 0.1165 0.2760 0.0902 -0.0288 -0.1077 0.2095 0.0855 0.0451 -0.2571 -0.1837 99 N3 2px -0.2537 -0.4459 0.0995 -0.0835 -0.0212 -0.2785 -0.0197 0.1342 0.3777 0.1978 100 N3 2pz -0.1781 -0.4439 0.0680 0.0009 -0.1824 0.3838 -0.0382 -0.0829 -0.2175 -0.0919 101 N3 2pz 0.2478 0.7991 0.0847 -0.0601 0.1229 -0.4437 0.1793 0.1676 0.1485 0.0809 102 N45 1s -0.0119 -0.0525 0.0098 0.0171 0.0014 0.0013 0.0024 -0.0059 0.0185 0.0042 103 N45 2px 0.0095 0.1747 0.0027 -0.0564 0.0272 -0.0997 -0.7473 0.4131 -0.6133 0.6429 104 N45 2px -0.3072 -0.0521 0.0705 -0.0427 -0.0395 0.1467 0.8617 -0.2115 0.6673 -0.6427 105 N45 2py 0.1204 0.1669 -0.1984 -0.2216 -0.0708 0.2816 0.6736 0.2158 0.2862 0.2285 106 N45 2py -0.0147 -0.9939 -0.1228 0.1159 -0.0167 -0.0509 -0.7549 0.0423 -0.1115 -0.3727 107 N45 2pz -0.0088 -0.2536 0.0186 0.2206 0.0051 0.2600 0.4075 0.5548 0.1013 0.7345 108 N45 2pz 0.1383 0.0551 -0.0791 -0.0888 0.0578 -0.2702 -0.4239 -0.5345 -0.3763 -0.9136 109 N6 1s -0.0247 0.0093 -0.0143 -0.0172 0.0008 -0.0023 -0.0079 0.0032 -0.0101 0.0049 110 N6 2px -0.1244 0.0225 -0.1981 -0.2234 -0.0152 -0.0154 0.1755 -0.1725 -0.2656 0.3014 111 N6 2px 0.3506 -0.0195 0.0283 0.0817 -0.0067 0.0665 -0.1716 -0.0761 0.3493 -0.2211 112 N6 2pz -0.0976 0.0534 -0.0326 -0.2225 0.0189 0.0676 -0.3895 0.2794 0.3027 -0.3086 113 N6 2pz 0.1050 0.0135 0.0939 0.0872 0.0015 -0.0195 0.3972 -0.3330 -0.1382 0.2384 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2995 1.3207 1.3276 1.3879 1.4156 1.4430 1.4604 1.6375 2.1293 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0371 -0.0043 0.0013 -0.0030 -0.0070 0.0000 -0.0055 0.0014 0.0228 -0.0357 2 FE1 1s -0.0941 -0.0072 -0.0081 0.0128 -0.0259 -0.0024 -0.0431 0.0094 0.0117 -0.1477 3 FE1 1s -0.0901 -0.0288 0.0581 -0.1048 0.0212 0.0134 0.1441 -0.0273 0.3047 0.1500 4 FE1 1s 0.2564 0.1337 -0.3347 0.5794 -0.0344 -0.0339 -0.7492 0.1390 -2.0185 -0.5234 5 FE1 1s 2.5605 0.3734 0.0308 0.2184 0.6141 0.1077 4.5258 -0.9319 0.8236 -3.7763 6 FE1 1s 0.2504 0.0545 -0.1431 0.2269 0.0648 -0.0008 0.1732 -0.0311 0.1160 -0.3979 7 FE1 2px 0.0006 -0.0003 -0.0083 -0.0028 0.0100 0.0373 -0.0025 0.0092 0.0004 -0.0007 8 FE1 2px 0.0045 -0.0023 -0.0636 -0.0211 0.0767 0.2867 -0.0190 0.0704 0.0034 -0.0051 9 FE1 2px -0.0034 0.0233 0.0788 0.0239 -0.0532 -0.2488 0.0237 -0.0175 -0.0031 0.0063 10 FE1 2px 0.0953 -0.1544 -0.3960 -0.0915 0.0095 0.7043 -0.2490 -1.0408 0.0173 -0.0161 11 FE1 2px -0.1461 -0.4111 0.1969 0.0887 -0.2323 0.1030 0.0208 0.2154 -0.0172 0.0039 12 FE1 2pz -0.0009 -0.0002 0.0018 -0.0031 -0.0040 0.0013 0.0149 -0.0018 0.0184 -0.0137 13 FE1 2pz -0.0069 -0.0017 0.0140 -0.0242 -0.0307 0.0104 0.1147 -0.0142 0.1428 -0.1082 14 FE1 2pz 0.0662 0.0120 -0.0216 0.0388 0.0293 -0.0072 -0.0634 0.0062 -0.2095 0.0971 15 FE1 2pz -0.9295 -0.1768 0.1798 -0.3690 -0.0108 0.0392 0.3123 -0.0520 1.3015 0.8812 16 FE1 2pz -0.5085 -0.1535 0.3564 -0.5952 -0.1802 -0.0208 -0.8632 0.1646 -0.2506 1.1934 17 FE1 3d0 -0.2580 -0.0434 0.0440 -0.0791 -0.0356 -0.0107 -0.2075 0.0380 0.0859 0.0353 18 FE1 3d0 0.6426 0.1101 -0.1034 0.1921 0.0843 0.0262 0.5437 -0.1002 -0.1758 -0.1920 19 FE1 3d0 -0.6525 -0.1930 0.4415 -0.7381 -0.2869 0.0127 -0.8214 0.1754 -1.1988 -0.0625 20 FE1 3d1+ 0.0149 -0.2161 -0.1567 -0.0267 0.2478 0.0196 -0.0180 0.0407 0.0039 -0.0001 21 FE1 3d1+ -0.0219 0.5497 0.4829 0.1328 -0.5223 -0.3949 0.0873 -0.0242 -0.0094 0.0015 22 FE1 3d1+ 0.2305 -0.6345 0.1915 -0.0820 0.3639 -0.1010 0.0408 0.6919 -0.0111 0.0162 23 FE1 3d2+ 0.0600 0.0495 0.0132 -0.0640 -0.1543 -0.0023 0.0154 0.0392 -0.0036 0.0001 24 FE1 3d2+ -0.1672 -0.1687 -0.0698 0.1328 0.3403 0.2492 -0.0705 -0.1639 0.0089 -0.0009 25 FE1 3d2+ 0.5038 -0.6058 0.4499 0.1239 -0.1596 -0.2682 -0.0649 -0.3789 -0.0019 0.0018 26 FE1 4f0 0.0040 0.0002 -0.0003 0.0001 0.0003 0.0012 0.0129 -0.0019 0.0083 -0.0090 27 FE1 4f1+ -0.0005 -0.0002 0.0037 0.0033 -0.0039 -0.0117 0.0004 -0.0055 0.0001 0.0002 28 FE1 4f2+ -0.0007 -0.0001 0.0027 0.0024 0.0032 0.0129 -0.0026 -0.0067 0.0004 -0.0001 29 FE1 4f3+ -0.0040 -0.0001 0.0000 -0.0009 0.0012 0.0008 0.0088 -0.0015 0.0069 -0.0048 30 FE2 1s 0.0325 0.0068 -0.0094 0.0162 -0.0028 -0.0012 -0.0095 0.0033 0.0347 -0.1796 31 FE2 1s 0.0775 0.0188 -0.0305 0.0504 -0.0038 -0.0010 -0.0083 0.0061 0.0753 -0.7090 32 FE2 1s 0.1179 0.0131 0.0036 0.0029 -0.0264 -0.0150 -0.1168 0.0229 0.1849 0.5626 33 FE2 1s -0.6902 -0.0472 -0.1757 0.2456 0.2865 0.0671 0.7100 -0.1671 -1.2176 -0.0704 34 FE2 1s -2.3926 -0.4264 0.2313 -0.6275 -0.6899 -0.1131 -4.4729 0.9271 -0.6483 4.3201 35 FE2 1s -0.2973 -0.0443 0.0811 -0.1358 -0.0431 0.0001 -0.1948 0.0345 0.0430 0.2904 36 FE2 2px -0.0026 0.0042 -0.0075 -0.0046 0.0077 0.0431 -0.0025 0.0125 0.0009 0.0026 37 FE2 2px -0.0204 0.0324 -0.0581 -0.0359 0.0599 0.3367 -0.0194 0.0980 0.0071 0.0208 38 FE2 2px 0.0168 -0.0434 0.0688 0.0466 -0.0578 -0.3218 0.0088 -0.1565 -0.0068 -0.0257 39 FE2 2px 0.0953 0.1713 -0.1182 -0.1207 0.0904 0.2219 0.1939 1.2633 -0.0094 0.0219 40 FE2 2px -0.1239 0.0792 0.0724 0.0879 0.1496 0.1729 -0.0459 -0.0836 0.0076 0.0126 41 FE2 2pz 0.0001 -0.0001 0.0005 -0.0009 0.0021 0.0017 0.0212 -0.0041 -0.0236 0.1240 42 FE2 2pz 0.0004 -0.0004 0.0035 -0.0068 0.0168 0.0137 0.1663 -0.0325 -0.1863 0.9967 43 FE2 2pz 0.0754 0.0122 -0.0122 0.0244 -0.0167 -0.0140 -0.1411 0.0293 0.2744 -1.2614 44 FE2 2pz -1.1342 -0.1797 0.0612 -0.1962 0.1287 0.0575 0.2418 -0.0619 -0.9167 1.6438 45 FE2 2pz -1.0503 -0.1162 -0.0290 -0.0223 -0.0961 -0.0089 -0.9297 0.1834 -0.0439 1.0970 46 FE2 3d0 0.1828 0.0254 -0.0113 0.0243 0.0109 0.0075 0.1617 -0.0272 0.0586 -0.0204 47 FE2 3d0 -0.5833 -0.0846 0.0400 -0.0871 -0.0325 -0.0190 -0.4786 0.0812 -0.1260 0.1009 48 FE2 3d0 1.0767 0.1152 0.0668 -0.0247 0.1280 -0.0262 0.8242 -0.1762 -0.7157 0.0561 49 FE2 3d1+ 0.0444 -0.0250 0.0527 0.0395 0.0108 -0.0436 -0.0014 -0.0244 -0.0004 -0.0005 50 FE2 3d1+ -0.1193 0.1258 -0.2158 -0.1590 0.0093 0.3356 0.0210 0.2966 0.0017 0.0022 51 FE2 3d1+ 0.2278 -0.3071 0.0027 -0.1734 0.1755 -0.1547 0.0472 0.6966 -0.0208 0.0230 52 FE2 3d2+ 0.0207 0.0307 -0.0386 -0.0071 -0.0594 -0.0092 0.0050 -0.0473 0.0000 -0.0031 53 FE2 3d2+ -0.0668 -0.0592 0.0786 -0.0099 0.2108 0.1695 -0.0094 0.2801 -0.0005 0.0105 54 FE2 3d2+ -0.0279 0.5702 0.2790 0.3818 -0.3658 -0.3976 0.1890 0.0609 0.0180 -0.0149 55 FE2 4f0 0.0060 0.0006 -0.0001 0.0004 0.0017 0.0012 0.0162 -0.0028 -0.0097 -0.0005 56 FE2 4f1+ 0.0005 -0.0024 0.0036 0.0028 0.0011 -0.0138 -0.0001 -0.0056 -0.0001 0.0001 57 FE2 4f2+ 0.0009 -0.0018 -0.0047 -0.0027 -0.0040 -0.0094 -0.0016 -0.0160 0.0000 -0.0007 58 FE2 4f3+ 0.0024 0.0005 -0.0013 0.0024 -0.0010 -0.0012 -0.0107 0.0019 0.0078 -0.0092 59 H1 1s 0.1917 0.2240 0.0753 0.0932 -0.1911 -0.2290 0.0146 -0.0964 0.2972 0.0358 60 H1 1s -0.4711 -0.4927 0.3411 -0.1771 0.2824 -0.7061 0.0231 -0.0748 1.0362 0.1314 61 H23 1s -0.4670 -0.2514 -0.1307 -0.0220 0.2213 0.2300 -0.0650 0.1094 0.5932 0.0721 62 H23 1s 1.1328 0.4916 0.0321 -0.4019 -0.5962 0.6731 0.0884 0.0936 2.0838 0.2337 63 O1 1s -0.0008 -0.0068 -0.1218 -0.0428 0.0504 0.0592 -0.0461 0.0043 -0.2915 -0.2562 64 O1 1s 0.0495 0.1412 0.0034 -0.0789 -0.0388 0.1830 -0.0588 0.0504 -0.2020 -0.4683 65 O1 2px -0.0408 -0.1734 0.1218 0.0295 0.0566 -0.7111 0.0447 -0.1681 0.5257 0.0662 66 O1 2px -0.0076 0.0752 -0.5270 -0.1131 0.1862 1.5262 -0.1119 0.3884 -1.6222 -0.1017 67 O1 2px 0.4253 0.3663 -0.2695 -0.0711 -0.0970 0.1284 0.0055 -0.0320 -0.7807 -0.0552 68 O1 2pz 0.1721 -0.0885 -0.0944 0.1119 -0.2088 0.1473 -0.6497 -0.6675 0.0044 0.0520 69 O1 2pz -0.4130 0.3174 0.2779 -0.2804 0.2095 -0.2815 1.1511 1.3315 -0.0049 -0.0342 70 O1 2pz -0.6203 0.0582 -0.2101 0.2537 -0.4789 0.0993 -1.4738 -0.1847 -0.2082 0.5223 71 O1 3d0 -0.0337 -0.0285 0.0113 -0.0058 0.0355 0.0516 -0.0205 0.0217 -0.0083 -0.2479 72 O1 3d1+ -0.0294 0.0318 0.0255 -0.0167 -0.0295 -0.0161 0.0673 0.1108 0.0013 -0.1310 73 O1 3d2+ 0.0289 0.0160 0.0217 0.0228 -0.0109 -0.0720 0.0057 -0.0217 0.0574 -0.1159 74 O23 1s -0.0415 0.0048 0.1013 0.0819 -0.0152 -0.0573 -0.0584 0.0082 -0.5743 -0.5045 75 O23 1s -0.1143 -0.1682 0.0435 0.0125 0.0633 -0.1818 -0.0979 -0.0256 -0.3840 -0.9144 76 O23 2px -0.0544 -0.0933 -0.9433 -0.5105 -0.0980 -0.6424 0.0160 -0.0715 -0.5349 -0.0635 77 O23 2px 0.0359 0.0022 1.3790 0.7036 0.2421 1.0736 -0.0418 0.1388 1.6435 0.0969 78 O23 2px 0.7404 0.3731 -0.3941 -0.0759 -0.5746 -0.7748 0.1525 -0.2746 0.7925 0.0163 79 O23 2py -0.1985 -0.1465 0.5876 0.4877 0.2388 -0.4441 -0.0289 -0.1632 -0.9057 -0.1097 80 O23 2py 0.2112 0.0554 -1.1716 -0.9272 -0.1978 1.1176 0.0039 0.4064 2.8099 0.1685 81 O23 2py 0.2074 0.2330 -0.0814 -0.0586 0.0980 0.5762 -0.0371 0.1362 1.3599 0.0763 82 O23 2pz 0.3456 0.2074 -0.0506 0.2131 0.0440 -0.3080 -0.8834 0.9441 -0.0016 0.1071 83 O23 2pz -0.7826 -0.5725 0.0570 -0.4132 0.0636 0.5600 1.4620 -1.8132 0.0237 -0.0923 84 O23 2pz -0.6635 -0.2440 0.0400 -0.1639 -0.2008 -0.2447 -2.9727 1.1217 -0.4595 1.0656 85 O23 3d2- -0.0493 -0.0322 -0.0813 -0.0455 0.0134 0.0629 -0.0062 0.0322 0.0958 -0.1888 86 O23 3d1- 0.0443 0.0516 0.0193 0.0153 -0.0404 -0.0287 -0.0481 0.1344 -0.0118 0.2217 87 O23 3d0 0.0283 0.0229 0.0055 -0.0214 -0.0428 -0.0538 -0.0219 -0.0138 -0.0191 -0.4840 88 O23 3d1+ 0.0333 0.0074 0.0005 -0.0062 -0.0402 -0.0130 -0.0325 0.0353 -0.0069 0.1119 89 O23 3d2+ 0.0335 -0.0178 -0.0820 -0.0521 -0.0039 -0.0369 0.0026 0.0093 -0.0559 0.1188 90 N12 1s 0.0072 0.0121 0.0004 0.0190 0.0120 -0.0101 0.0024 -0.0094 -0.0126 -0.0002 91 N12 2px 0.1868 -0.9608 -0.1293 0.4477 -0.4551 0.1054 0.0990 0.2592 0.0645 0.0056 92 N12 2px -0.4112 1.1318 0.0210 -0.4895 0.4259 -0.2008 -0.1300 -0.0430 -0.2029 0.0448 93 N12 2py -0.1743 0.6568 -0.3246 0.3507 -0.0933 -0.0440 0.0419 -0.0786 0.1248 0.0073 94 N12 2py 0.0544 -0.6300 0.5089 -0.2840 -0.0188 0.0065 -0.2328 -0.1388 -0.3688 0.0856 95 N12 2pz 0.0516 -0.1443 0.5620 -0.9633 0.0725 0.0162 -0.2301 -0.0058 -0.0334 0.0095 96 N12 2pz 0.1356 0.4059 -0.8272 1.1972 -0.1199 -0.0383 0.0380 -0.1676 0.2956 0.0702 97 N3 1s -0.0015 -0.0086 -0.0139 0.0000 -0.0015 0.0114 0.0018 0.0079 -0.0054 0.0000 98 N3 2px -0.1746 0.0118 0.0822 -0.1035 -0.7207 0.0230 0.0864 0.0941 -0.1025 -0.0067 99 N3 2px 0.3391 0.1636 0.0624 0.1407 0.5165 -0.1216 0.0127 -0.2238 0.2339 -0.0464 100 N3 2pz -0.0785 -0.0029 0.1026 -0.0529 -0.2334 -0.0336 -0.0125 0.0268 -0.0085 0.0014 101 N3 2pz 0.1475 -0.1528 -0.1436 0.3055 0.3427 0.0166 -0.0485 0.1904 0.1387 0.0465 102 N45 1s -0.0107 -0.0009 0.0095 0.0081 -0.0016 -0.0124 0.0050 0.0005 -0.0098 -0.0038 103 N45 2px -0.0768 0.2995 -0.0554 0.0662 -0.0425 0.1364 -0.0429 -0.1046 0.0601 -0.0643 104 N45 2px 0.2730 -0.5129 -0.0687 -0.1427 0.1177 -0.1514 0.0803 -0.0853 -0.1451 -0.1155 105 N45 2py -0.2035 -0.1638 -0.0994 0.0171 0.0079 -0.0220 -0.0321 0.0366 0.0945 -0.1113 106 N45 2py 0.4817 0.4004 0.2441 0.1989 -0.0808 -0.1386 0.2907 0.0241 -0.2190 -0.2074 107 N45 2pz -0.4928 -0.0136 -0.0724 0.1594 -0.0191 -0.0085 -0.1150 0.0037 0.0124 0.0892 108 N45 2pz 0.8326 0.1112 0.1397 -0.0852 -0.0203 0.0422 -0.0761 -0.1569 -0.2314 -0.0547 109 N6 1s -0.0101 0.0004 -0.0101 -0.0052 0.0045 0.0122 -0.0012 -0.0021 -0.0042 -0.0012 110 N6 2px 0.2860 0.0211 -0.0270 -0.0720 -0.0230 0.0391 -0.0038 -0.0312 -0.0585 0.0676 111 N6 2px -0.3764 -0.0094 0.1164 0.1117 -0.0551 -0.1619 -0.0614 0.0599 0.1329 0.1056 112 N6 2pz -0.4796 -0.0204 -0.0783 0.0618 0.0566 0.0139 -0.0442 0.0139 0.0103 0.0441 113 N6 2pz 0.7417 -0.0101 0.0337 -0.1369 -0.0744 -0.1088 -0.0149 0.1920 -0.1315 -0.0211 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2004 2.2388 2.2436 2.3162 2.4364 2.4670 2.4856 2.5585 2.6736 2.7054 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0011 -0.1056 -0.0162 -0.0024 -0.0028 -0.1541 -0.1577 0.0047 -0.0003 -0.0382 2 FE1 1s 0.0041 -0.3689 -0.0569 -0.0089 -0.0112 -0.6073 -0.6307 0.0190 -0.0003 -0.1152 3 FE1 1s -0.0033 0.1338 0.0221 0.0056 0.0093 0.4775 0.4986 -0.0169 -0.0039 -0.0694 4 FE1 1s -0.0072 1.0662 0.1440 0.0024 -0.0083 -0.3290 -0.5178 0.0232 0.0246 0.7400 5 FE1 1s 0.1315 3.5879 0.5276 0.0461 -0.0462 0.0067 1.3124 -0.0604 -0.0969 -1.1815 6 FE1 1s 0.0084 0.3532 0.0506 0.0037 -0.0032 -0.0423 0.1167 -0.0032 -0.0046 -0.0081 7 FE1 2px -0.0440 0.0018 -0.0111 -0.0848 -0.0279 0.0014 0.0011 0.0852 0.0377 -0.0048 8 FE1 2px -0.3486 0.0143 -0.0877 -0.6761 -0.2237 0.0109 0.0091 0.6862 0.3060 -0.0390 9 FE1 2px 0.4304 -0.0168 0.1012 0.8320 0.2991 -0.0147 -0.0118 -0.9113 -0.3689 0.0465 10 FE1 2px -1.0123 -0.0261 0.1696 -0.7124 -0.8026 0.0240 0.0163 1.1676 0.3335 -0.0022 11 FE1 2px -0.2894 -0.0049 0.0383 -0.2116 -0.1500 0.0049 0.0082 0.2845 0.1586 -0.0013 12 FE1 2pz 0.0013 -0.1034 -0.0149 -0.0013 -0.0003 -0.0071 -0.0682 0.0006 0.0023 0.0882 13 FE1 2pz 0.0101 -0.8204 -0.1186 -0.0107 -0.0025 -0.0568 -0.5481 0.0048 0.0188 0.7144 14 FE1 2pz -0.0110 1.0236 0.1483 0.0137 0.0032 0.1091 0.6895 -0.0068 -0.0233 -0.8666 15 FE1 2pz -0.0021 -1.9650 -0.2820 -0.0225 0.0009 -0.2884 -1.0977 0.0086 0.0105 0.0897 16 FE1 2pz -0.0291 -1.0824 -0.1563 -0.0120 0.0117 0.0345 -0.4519 0.0124 0.0195 0.1590 17 FE1 3d0 -0.0016 0.0065 0.0004 0.0002 0.0002 -0.0195 -0.0161 0.0005 0.0025 0.0680 18 FE1 3d0 0.0069 0.0582 0.0095 0.0009 -0.0017 0.0047 0.0858 -0.0019 -0.0073 -0.1488 19 FE1 3d0 -0.0200 0.4743 0.0649 0.0027 0.0092 0.1450 0.3174 0.0096 0.0154 0.0471 20 FE1 3d1+ -0.0559 0.0051 -0.0390 0.0123 -0.0352 0.0021 0.0012 0.0682 -0.0419 0.0043 21 FE1 3d1+ 0.2543 -0.0030 0.0417 -0.0046 0.1674 -0.0058 -0.0026 -0.1768 0.0862 -0.0227 22 FE1 3d1+ 0.2727 0.0321 -0.2531 0.0971 0.3799 -0.0079 -0.0011 -0.5616 -0.2803 0.0092 23 FE1 3d2+ 0.0235 -0.0002 -0.0071 0.1023 -0.0110 0.0000 0.0001 0.0160 0.0306 -0.0047 24 FE1 3d2+ -0.1136 -0.0051 0.0605 -0.2793 -0.0221 0.0010 0.0000 -0.0201 -0.0755 0.0203 25 FE1 3d2+ -0.1728 -0.0176 0.1163 -0.3915 0.0236 0.0063 0.0072 0.2676 0.0800 -0.0119 26 FE1 4f0 0.0003 -0.0061 -0.0011 -0.0001 -0.0003 -0.0126 0.0017 0.0003 -0.0006 -0.0232 27 FE1 4f1+ 0.0106 0.0005 -0.0056 -0.0016 0.0077 -0.0001 -0.0002 -0.0031 0.0000 -0.0002 28 FE1 4f2+ -0.0107 -0.0015 0.0100 -0.0178 -0.0052 0.0002 -0.0001 0.0071 -0.0047 0.0018 29 FE1 4f3+ 0.0001 -0.0163 -0.0024 -0.0001 -0.0002 -0.0138 -0.0040 0.0001 -0.0006 -0.0226 30 FE2 1s 0.0022 0.0707 0.0083 -0.0004 0.0001 0.0832 -0.2935 0.0001 0.0036 -0.0040 31 FE2 1s 0.0090 0.2732 0.0319 -0.0017 0.0003 0.3179 -1.2133 0.0007 0.0160 0.0109 32 FE2 1s -0.0090 -0.1861 -0.0210 0.0021 0.0002 -0.2078 1.0978 -0.0021 -0.0188 -0.1291 33 FE2 1s 0.0171 -0.4070 -0.0626 -0.0100 -0.0081 -0.7367 -1.2466 0.0170 0.0227 0.4551 34 FE2 1s -0.1354 -3.6406 -0.5249 -0.0378 0.0595 0.6009 -0.3447 0.0408 0.0793 0.6768 35 FE2 1s -0.0080 -0.4064 -0.0592 -0.0051 0.0010 -0.0020 -0.1319 0.0041 0.0072 0.1345 36 FE2 2px 0.1245 0.0045 -0.0216 -0.0216 0.0756 0.0004 0.0000 0.0401 -0.0206 0.0002 37 FE2 2px 1.0040 0.0361 -0.1737 -0.1754 0.6168 0.0029 -0.0003 0.3298 -0.1708 0.0015 38 FE2 2px -1.2650 -0.0441 0.2098 0.2089 -0.8126 -0.0025 0.0005 -0.3835 0.1494 0.0012 39 FE2 2px 1.3145 0.0170 -0.0408 0.2392 1.0183 -0.0152 -0.0072 -0.4240 0.5330 -0.0157 40 FE2 2px 0.4031 0.0023 0.0036 0.0706 0.2459 -0.0030 -0.0001 -0.0503 0.1391 -0.0001 41 FE2 2pz -0.0022 -0.0419 -0.0055 0.0000 0.0010 0.0775 -0.0280 -0.0008 -0.0002 -0.0279 42 FE2 2pz -0.0180 -0.3385 -0.0446 -0.0004 0.0079 0.6338 -0.2288 -0.0066 -0.0014 -0.2294 43 FE2 2pz 0.0225 0.4601 0.0607 0.0007 -0.0103 -0.7729 0.2579 0.0080 0.0009 0.2759 44 FE2 2pz -0.0141 -1.5506 -0.2126 -0.0125 0.0131 0.1599 -0.3509 0.0013 0.0218 0.3472 45 FE2 2pz -0.0327 -1.2228 -0.1770 -0.0141 0.0097 0.1254 -0.2122 0.0121 0.0233 0.3677 46 FE2 3d0 0.0011 0.0281 0.0040 0.0004 -0.0006 -0.0160 0.0035 -0.0001 0.0005 0.0427 47 FE2 3d0 -0.0050 -0.1660 -0.0242 -0.0026 0.0012 0.0124 -0.0403 0.0016 0.0014 -0.0433 48 FE2 3d0 0.0453 -0.4257 -0.0479 0.0040 0.0072 0.1081 -0.2592 -0.0177 -0.0038 0.1157 49 FE2 3d1+ -0.0114 -0.0032 0.0253 -0.0432 -0.0274 0.0019 -0.0002 0.0761 -0.0973 0.0046 50 FE2 3d1+ 0.0349 0.0015 -0.0206 0.1759 0.0404 -0.0079 0.0000 -0.3651 0.4393 -0.0144 51 FE2 3d1+ 0.3972 -0.0179 0.1042 0.1202 0.6449 -0.0052 0.0026 -0.0545 0.1944 0.0009 52 FE2 3d2+ -0.0481 0.0008 -0.0071 0.0232 0.0530 0.0007 -0.0005 0.0584 -0.0613 0.0019 53 FE2 3d2+ 0.1152 -0.0074 0.0494 -0.0323 -0.1426 -0.0036 0.0018 -0.2446 0.2818 -0.0066 54 FE2 3d2+ 0.5249 0.0004 0.0962 -0.0824 0.0633 0.0004 -0.0085 0.0859 0.0451 -0.0132 55 FE2 4f0 -0.0001 0.0080 0.0014 0.0002 -0.0004 -0.0129 0.0195 -0.0001 0.0002 0.0060 56 FE2 4f1+ -0.0033 0.0008 -0.0067 -0.0086 -0.0034 0.0005 0.0000 0.0180 -0.0217 0.0002 57 FE2 4f2+ -0.0112 0.0016 -0.0107 -0.0010 0.0037 0.0002 0.0000 0.0224 -0.0362 0.0012 58 FE2 4f3+ -0.0002 0.0013 0.0001 0.0001 0.0001 0.0127 -0.0169 -0.0002 -0.0003 -0.0103 59 H1 1s 0.0918 0.0360 -0.0153 -0.1225 0.0342 -0.0480 -0.1820 0.0356 -0.4367 -0.4023 60 H1 1s 0.2540 -0.0600 0.2013 -0.2832 0.1495 0.1299 0.3335 0.3503 0.4024 0.1137 61 H23 1s -0.1017 0.0585 0.0230 0.1208 -0.0359 -0.0970 -0.3580 -0.0329 0.4047 -0.7564 62 H23 1s -0.2670 -0.0564 -0.2128 0.2892 -0.1523 0.2513 0.6526 -0.3655 -0.4040 0.2462 63 O1 1s -0.2117 -0.0459 -0.7464 0.3270 -0.0808 -0.1003 -0.5724 -0.2838 -0.6780 -0.4101 64 O1 1s -0.4496 -0.1228 -1.1027 0.7014 -0.2386 -0.2711 -0.9722 -0.8009 -1.2353 -0.6176 65 O1 2px 0.1366 0.0234 -0.0735 -0.1517 0.0800 0.0349 -0.0721 0.1749 -0.0847 -0.1780 66 O1 2px -0.3652 0.0064 0.1099 0.3649 -0.2045 0.0082 0.2707 -0.3774 0.4549 0.6241 67 O1 2px -0.2430 0.1339 -0.1562 0.2939 -0.1657 -0.1565 -0.4414 -0.4355 -0.5227 -0.1008 68 O1 2pz -0.0137 -0.0124 0.0071 -0.0280 -0.0196 0.0921 -0.0498 0.0873 -0.0989 0.0505 69 O1 2pz 0.2956 -0.0696 -0.0440 0.1902 0.2171 -0.1866 0.0461 -0.4043 0.3311 -0.1233 70 O1 2pz 0.6651 -0.2029 -0.0374 0.2700 0.2562 0.0511 0.0753 -0.2142 0.0048 0.0963 71 O1 3d0 -0.1077 -0.3137 0.3936 0.3702 0.1575 0.2376 0.1280 0.1862 -0.3814 -0.3437 72 O1 3d1+ -0.2304 0.2835 0.0176 -0.2074 0.0080 0.3919 -0.1800 0.3818 -0.4913 0.1763 73 O1 3d2+ -0.0068 -0.1915 0.2786 0.1660 0.1412 0.2020 0.2522 0.2949 0.3964 0.2440 74 O23 1s 0.2269 -0.3709 0.6746 -0.3414 0.0801 -0.1963 -1.1367 0.2967 0.6579 -0.8540 75 O23 1s 0.4769 -0.6420 0.9700 -0.7270 0.2337 -0.5215 -1.9204 0.8270 1.2036 -1.3148 76 O23 2px 0.0762 -0.0070 -0.0188 -0.0141 0.0857 -0.0307 0.0739 0.1766 0.0333 0.1646 77 O23 2px -0.1981 -0.0250 -0.0445 0.0271 -0.2236 -0.0171 -0.2713 -0.4735 -0.0499 -0.5790 78 O23 2px -0.1081 -0.1291 0.0451 0.1339 -0.1700 0.1504 0.4205 -0.3910 -0.5747 0.1041 79 O23 2py 0.1257 -0.0039 -0.0759 -0.1672 0.0444 -0.0548 0.1271 0.1020 -0.1020 0.2905 80 O23 2py -0.3392 -0.0764 0.1232 0.4015 -0.1166 -0.0252 -0.4676 -0.1630 0.4957 -1.0184 81 O23 2py -0.2315 -0.1789 -0.2580 0.2646 -0.0981 0.2602 0.7503 -0.2974 -0.2793 0.2008 82 O23 2pz 0.0104 -0.0237 -0.0121 0.0289 0.0240 0.1781 -0.1001 -0.0907 0.1042 0.0799 83 O23 2pz -0.2910 -0.1509 0.0121 -0.1956 -0.2278 -0.3432 0.0983 0.4124 -0.3396 -0.1744 84 O23 2pz -0.7734 -0.4391 -0.0701 -0.2829 -0.2171 0.1228 0.1888 0.2536 0.0524 0.1926 85 O23 3d2- 0.1522 -0.2714 0.1188 -0.5085 -0.2796 0.3412 0.4307 -0.5549 -0.5109 0.4133 86 O23 3d1- 0.0956 -0.4789 -0.0895 0.0139 -0.5767 -0.6471 0.3162 0.5688 -0.4843 -0.2130 87 O23 3d0 0.1304 -0.4310 -0.4941 -0.3768 -0.1521 0.4785 0.2690 -0.2027 0.3529 -0.6592 88 O23 3d1+ -0.6210 -0.2793 -0.0449 -0.4568 1.0058 -0.3915 0.1817 -0.1928 -0.1700 -0.1247 89 O23 3d2+ 0.2267 0.0350 0.8777 -0.5455 -0.2074 -0.2041 -0.2581 -0.3489 -0.1339 -0.2252 90 N12 1s 0.0012 -0.0011 -0.0009 0.0006 -0.0004 -0.0032 -0.0086 0.0009 0.0010 0.0123 91 N12 2px 0.0339 -0.0528 -0.0320 -0.0130 0.0094 -0.0140 -0.0379 0.0049 0.0173 0.0314 92 N12 2px -0.0126 -0.0352 0.0215 0.2727 -0.0416 -0.0199 -0.0658 -0.1179 -0.0349 0.0282 93 N12 2py -0.0191 -0.0983 -0.0144 -0.0176 -0.0288 -0.0238 -0.0659 0.0402 0.0204 0.0554 94 N12 2py -0.0007 -0.0513 0.0057 -0.1608 0.0689 -0.0273 -0.1043 0.0453 0.0328 0.0423 95 N12 2pz -0.0007 -0.0494 -0.0277 -0.0239 -0.0182 -0.0090 -0.0607 0.0261 0.0189 0.0498 96 N12 2pz -0.0391 -0.0079 0.0864 0.0309 -0.0715 -0.0150 0.0690 0.1211 0.0573 0.0697 97 N3 1s -0.0011 -0.0011 0.0002 -0.0007 0.0007 -0.0017 -0.0041 -0.0016 -0.0009 0.0067 98 N3 2px -0.0008 0.0655 -0.0024 -0.0222 -0.0212 0.0154 0.0412 0.0416 0.0283 -0.0392 99 N3 2px 0.0042 0.0212 0.0303 0.0011 0.0358 0.0155 0.0607 -0.0314 -0.0027 -0.0272 100 N3 2pz 0.0021 -0.0296 0.0163 0.0211 0.0167 -0.0060 -0.0317 -0.0231 -0.0149 0.0272 101 N3 2pz 0.0353 0.0130 -0.0849 -0.0298 0.0713 -0.0097 0.0363 -0.1235 -0.0592 0.0402 102 N45 1s -0.0003 0.0029 -0.0010 -0.0012 0.0004 -0.0071 -0.0038 0.0021 -0.0025 0.0044 103 N45 2px 0.0130 0.0394 -0.0134 -0.0307 0.0009 -0.0244 0.0024 0.0333 -0.0092 0.0089 104 N45 2px -0.2351 0.0383 0.0260 0.1374 0.0384 -0.0174 -0.0796 -0.0396 -0.1288 0.0100 105 N45 2py 0.0441 0.0650 -0.0028 -0.0007 0.0526 -0.0436 0.0031 0.0204 -0.0228 0.0162 106 N45 2py 0.1639 0.0845 0.0288 -0.0781 -0.0590 -0.0270 -0.1408 0.0530 0.0048 -0.0035 107 N45 2pz -0.0403 -0.0471 0.0179 0.0146 -0.0283 0.0426 0.0137 -0.0188 0.0205 -0.0087 108 N45 2pz -0.0187 -0.0529 -0.0575 -0.0356 -0.1406 0.0160 -0.0678 -0.0100 -0.0485 -0.0445 109 N6 1s 0.0011 0.0009 0.0015 0.0009 -0.0011 -0.0035 -0.0015 -0.0017 0.0026 0.0020 110 N6 2px 0.0441 -0.0340 -0.0231 -0.0155 0.0480 0.0257 -0.0014 0.0323 -0.0252 -0.0078 111 N6 2px -0.0034 -0.0466 0.0145 -0.0033 -0.0307 0.0166 0.0761 0.0329 -0.0548 -0.0008 112 N6 2pz 0.0345 -0.0167 -0.0274 -0.0158 0.0270 0.0215 0.0065 0.0192 -0.0210 -0.0033 113 N6 2pz 0.0444 -0.0412 0.0513 0.0409 0.1543 0.0067 -0.0330 0.0001 0.0475 -0.0231 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7295 2.8661 3.0803 3.2760 3.5248 4.9368 4.9461 4.9819 4.9869 5.2242 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0025 -0.2751 -0.0019 0.4819 0.4029 0.0000 -0.0240 -0.0004 0.0326 0.0149 2 FE1 1s -0.0080 -1.1320 -0.0083 2.1395 1.8648 0.0001 -0.1179 -0.0020 0.1635 0.0743 3 FE1 1s -0.0016 1.0144 0.0089 -2.3929 -2.3311 -0.0001 0.1587 0.0028 -0.2349 -0.1021 4 FE1 1s 0.0340 -0.2012 -0.0064 3.2411 3.2375 -0.0004 -0.3506 -0.0044 0.3760 0.1598 5 FE1 1s -0.0270 -0.1450 0.0242 -1.4324 -1.0703 0.0087 -0.1936 -0.0006 0.0851 0.3121 6 FE1 1s 0.0006 -0.0024 0.0011 0.1953 0.0071 0.0007 -0.0350 0.0001 0.0109 0.0405 7 FE1 2px 0.0803 0.0001 0.0285 -0.0002 0.0000 -0.0013 0.0000 0.0033 0.0000 -0.0001 8 FE1 2px 0.6529 0.0011 0.2361 -0.0013 0.0002 -0.0119 -0.0001 0.0302 0.0003 -0.0006 9 FE1 2px -0.7775 -0.0021 -0.2119 0.0019 0.0000 0.0177 0.0001 -0.0453 -0.0005 0.0013 10 FE1 2px -0.1494 0.0104 -0.8582 -0.0023 -0.0041 0.0037 -0.0009 0.0396 0.0010 0.0034 11 FE1 2px -0.0189 0.0035 -0.1177 0.0020 0.0061 -0.0129 -0.0009 -0.0069 0.0010 0.0023 12 FE1 2pz 0.0040 0.0574 0.0001 -0.0143 -0.0023 0.0000 0.0013 0.0000 -0.0013 -0.0007 13 FE1 2pz 0.0325 0.4700 0.0007 -0.1180 -0.0185 -0.0001 0.0112 0.0001 -0.0119 -0.0087 14 FE1 2pz -0.0391 -0.5559 -0.0009 0.2402 0.1664 0.0002 -0.0280 -0.0003 0.0389 0.0254 15 FE1 2pz -0.0004 -0.1784 -0.0025 -2.2352 -1.8030 -0.0013 0.2865 0.0039 -0.2596 -0.2190 16 FE1 2pz 0.0025 0.0490 -0.0049 -0.0573 0.0414 -0.0023 0.0762 0.0006 -0.0379 -0.1184 17 FE1 3d0 0.0025 -0.0436 -0.0003 -0.0611 -0.0512 -0.0001 0.0178 0.0002 -0.0178 -0.0081 18 FE1 3d0 -0.0051 0.1789 0.0022 0.3288 0.1135 0.0004 -0.0656 -0.0009 0.0448 0.0347 19 FE1 3d0 -0.0004 -0.2080 -0.0054 1.0347 0.7182 -0.0010 -0.0601 -0.0012 0.1356 0.0859 20 FE1 3d1+ -0.0697 0.0009 -0.1227 -0.0004 -0.0006 -0.0021 0.0000 -0.0030 -0.0001 0.0005 21 FE1 3d1+ 0.4124 -0.0038 0.5961 -0.0003 0.0016 -0.0053 0.0001 0.0387 0.0005 -0.0030 22 FE1 3d1+ 0.0098 -0.0020 0.2697 0.0061 0.0045 0.0050 -0.0009 -0.0271 -0.0015 -0.0024 23 FE1 3d2+ 0.0787 0.0001 0.0360 -0.0001 -0.0004 -0.0003 0.0000 0.0014 0.0000 0.0004 24 FE1 3d2+ -0.3631 0.0009 -0.2560 0.0002 0.0010 0.0049 0.0000 -0.0210 0.0001 -0.0005 25 FE1 3d2+ 0.1967 0.0044 -0.2768 0.0036 -0.0023 -0.0032 -0.0007 0.0324 -0.0013 0.0012 26 FE1 4f0 -0.0010 -0.0057 0.0004 0.0291 -0.0789 0.0002 -0.0159 0.0000 -0.0924 -0.6948 27 FE1 4f1+ 0.0144 -0.0001 0.0392 0.0005 0.0010 -0.0098 0.0000 0.0680 0.0005 0.1542 28 FE1 4f2+ -0.0306 0.0003 -0.0609 0.0002 0.0000 0.0080 0.0000 -0.0642 -0.0001 0.0770 29 FE1 4f3+ -0.0012 -0.0132 0.0004 -0.0175 -0.0816 -0.0001 0.0244 0.0009 -0.0928 0.6928 30 FE2 1s 0.0002 -0.3615 -0.0032 -0.4624 0.2101 0.0002 0.0162 -0.0001 0.0289 -0.0195 31 FE2 1s 0.0021 -1.5725 -0.0142 -2.1238 0.9970 0.0011 0.0810 -0.0006 0.1498 -0.0971 32 FE2 1s -0.0075 1.6556 0.0164 2.5628 -1.2945 -0.0012 -0.1116 0.0009 -0.2266 0.1325 33 FE2 1s 0.0198 -1.4742 -0.0180 -3.7770 1.3532 0.0013 0.1774 -0.0009 0.3127 -0.2842 34 FE2 1s 0.0071 0.7601 -0.0204 1.3967 0.3658 -0.0097 0.2453 0.0017 -0.1369 -0.2756 35 FE2 1s 0.0047 -0.0236 -0.0008 -0.1774 -0.0198 -0.0005 0.0385 -0.0001 -0.0224 -0.0364 36 FE2 2px 0.0064 -0.0002 0.0091 0.0001 0.0001 -0.0001 0.0000 0.0004 0.0000 -0.0002 37 FE2 2px 0.0516 -0.0013 0.0769 0.0006 0.0005 -0.0010 0.0003 0.0042 0.0000 -0.0020 38 FE2 2px -0.0982 0.0014 -0.0395 -0.0012 -0.0006 0.0015 -0.0005 0.0107 0.0000 0.0027 39 FE2 2px 0.0618 -0.0003 -0.5099 0.0052 -0.0004 0.0072 0.0013 -0.2602 -0.0015 0.0029 40 FE2 2px -0.0552 0.0018 -0.0905 0.0021 0.0027 -0.0009 0.0024 -0.0075 -0.0004 -0.0021 41 FE2 2pz -0.0012 -0.0269 -0.0002 -0.0071 0.0081 0.0000 0.0013 0.0001 -0.0003 -0.0006 42 FE2 2pz -0.0096 -0.2237 -0.0018 -0.0581 0.0690 -0.0004 0.0118 0.0005 -0.0029 -0.0058 43 FE2 2pz 0.0116 0.3174 0.0034 0.2175 -0.2013 0.0008 -0.0284 -0.0009 -0.0166 0.0182 44 FE2 2pz 0.0153 -0.5690 -0.0156 -2.6506 0.6823 -0.0030 0.2485 0.0043 0.1882 -0.2311 45 FE2 2pz 0.0101 0.0727 -0.0043 -0.0363 0.1322 -0.0020 0.1072 -0.0011 -0.0464 -0.0939 46 FE2 3d0 0.0021 -0.0049 0.0005 0.0867 -0.0254 0.0001 -0.0078 -0.0001 0.0003 0.0155 47 FE2 3d0 -0.0029 0.0271 -0.0015 -0.4140 -0.0065 -0.0004 0.0406 0.0006 -0.0120 -0.0598 48 FE2 3d0 0.0127 -0.4950 -0.0058 -1.1253 0.1239 0.0014 0.1171 0.0004 0.0567 -0.0385 49 FE2 3d1+ -0.0475 -0.0007 0.0824 -0.0005 0.0003 -0.0012 0.0001 0.0213 -0.0001 -0.0001 50 FE2 3d1+ 0.0798 0.0033 -0.3880 0.0022 -0.0013 0.0084 -0.0001 -0.1119 0.0001 0.0028 51 FE2 3d1+ -0.0459 0.0028 -0.1740 0.0096 0.0080 0.0020 -0.0002 -0.1043 -0.0030 0.0012 52 FE2 3d2+ -0.0132 -0.0006 0.0170 -0.0006 -0.0005 0.0012 0.0002 0.0112 -0.0001 -0.0003 53 FE2 3d2+ 0.0164 0.0026 -0.1338 0.0028 0.0022 -0.0041 -0.0007 -0.0642 0.0000 0.0020 54 FE2 3d2+ 0.1345 -0.0032 -0.2020 -0.0090 -0.0127 -0.0077 0.0045 -0.0275 0.0001 -0.0007 55 FE2 4f0 0.0004 0.0000 -0.0004 0.0084 0.0900 -0.0015 0.7061 0.0067 -0.6955 -0.0175 56 FE2 4f1+ 0.0039 0.0000 0.0375 0.0003 -0.0002 0.8268 0.0053 -0.5578 -0.0020 0.0045 57 FE2 4f2+ -0.0035 -0.0005 0.0493 -0.0004 0.0004 -0.5623 -0.0011 -0.8223 -0.0081 0.0050 58 FE2 4f3+ -0.0006 0.0066 0.0005 0.0449 -0.0707 -0.0056 0.7057 -0.0038 0.6984 -0.0168 59 H1 1s 0.5491 0.2852 -0.3890 -0.0531 0.1133 -0.0060 -0.0036 0.0092 -0.0039 -0.0028 60 H1 1s -0.0611 0.0441 -0.1033 0.0582 -0.3505 -0.0339 0.0193 0.0414 -0.0687 0.0058 61 H23 1s -0.6029 0.5743 0.3913 -0.1061 0.2372 0.0058 -0.0079 -0.0090 -0.0073 -0.0031 62 H23 1s 0.0790 0.0786 0.1115 0.1139 -0.7150 0.0351 0.0390 -0.0420 -0.1392 0.0320 63 O1 1s 0.1151 -0.2163 1.4232 0.2652 -0.9493 0.0043 0.0011 0.1523 -0.1491 -0.0020 64 O1 1s 0.0847 -0.1808 2.5376 0.4325 -1.8900 0.0161 0.0037 0.2662 -0.3046 -0.0075 65 O1 2px 0.1870 -0.0416 0.0882 0.0542 -0.1740 -0.0124 0.0004 0.0463 -0.0382 -0.0020 66 O1 2px -0.7261 -0.1825 -0.3562 -0.1709 0.9518 0.0369 -0.0091 -0.1664 0.1982 0.0062 67 O1 2px 0.0879 -0.2353 0.3418 -0.0316 0.4004 0.0263 -0.0252 0.0142 0.0648 -0.0134 68 O1 2pz -0.0990 0.0393 -0.0325 0.0554 0.0109 0.0100 -0.0029 0.0296 -0.0248 0.0013 69 O1 2pz 0.3443 -0.1519 0.1541 -0.4822 -0.0982 -0.0201 0.0345 -0.1111 0.0581 -0.0266 70 O1 2pz -0.0688 0.1383 -0.0121 0.7533 0.2491 0.0058 -0.0159 -0.0059 -0.0110 -0.0109 71 O1 3d0 0.3943 0.1529 -0.0363 -0.0261 0.1725 0.0020 -0.0036 0.0160 0.0117 0.0012 72 O1 3d1+ -0.4831 0.1449 -0.1181 0.2363 0.0315 0.0024 -0.0147 0.0415 -0.0182 0.0129 73 O1 3d2+ -0.3395 -0.3552 0.5189 0.0922 -0.2335 0.0007 0.0025 0.0225 -0.0248 0.0004 74 O23 1s -0.1794 -0.4053 -1.4174 0.5400 -1.9138 -0.0044 0.0047 -0.1493 -0.3017 0.0060 75 O23 1s -0.1853 -0.3107 -2.5221 0.8809 -3.8060 -0.0163 0.0132 -0.2601 -0.6154 0.0006 76 O23 2px 0.1119 0.0411 -0.0802 -0.0545 0.1733 0.0083 -0.0005 0.0225 0.0386 -0.0004 77 O23 2px -0.3993 0.1863 0.2570 0.1722 -0.9490 -0.0108 0.0093 -0.0516 -0.1989 0.0031 78 O23 2px 0.2761 0.2221 0.2310 0.0234 -0.4236 0.0233 0.0238 0.0599 -0.0663 0.0170 79 O23 2py 0.1797 0.0697 0.1451 -0.0961 0.3015 -0.0191 -0.0008 0.0398 0.0668 -0.0062 80 O23 2py -0.7095 0.3295 -0.5404 0.3031 -1.6476 0.0493 0.0157 -0.1591 -0.3454 0.0190 81 O23 2py -0.0398 0.3950 0.2750 0.0531 -0.6974 0.0181 0.0394 -0.0195 -0.1122 0.0291 82 O23 2pz 0.1057 0.0790 0.0328 0.1124 0.0229 -0.0101 -0.0055 -0.0292 -0.0501 0.0086 83 O23 2pz -0.3597 -0.3023 -0.1565 -0.9721 -0.2012 0.0201 0.0678 0.1110 0.1174 -0.0658 84 O23 2pz 0.0613 0.2937 -0.0020 1.5276 0.5194 -0.0111 -0.0381 0.0060 -0.0217 -0.0147 85 O23 3d2- 0.3014 -0.6186 -0.2153 0.1613 -0.4094 -0.0042 0.0044 -0.0082 -0.0431 0.0014 86 O23 3d1- -0.4659 -0.2519 -0.1174 -0.4136 -0.0561 -0.0020 0.0255 0.0401 0.0321 -0.0232 87 O23 3d0 -0.4384 0.3113 0.0353 -0.0519 0.3474 -0.0021 -0.0071 -0.0162 0.0234 0.0006 88 O23 3d1+ -0.2093 -0.1459 -0.0400 -0.2364 -0.0305 0.0079 0.0147 0.0138 0.0183 -0.0150 89 O23 3d2+ -0.2222 0.3521 0.6666 -0.0943 0.2372 -0.0060 -0.0027 0.0298 0.0250 -0.0036 90 N12 1s 0.0034 0.0003 0.0069 -0.0044 -0.0059 0.0060 0.0288 -0.0069 -0.0501 -0.0316 91 N12 2px 0.0312 0.0062 0.0122 -0.0053 0.0045 0.0005 0.0034 -0.0024 -0.0059 -0.0029 92 N12 2px -0.0117 -0.0753 0.2244 0.1215 0.1016 -0.0027 -0.0024 0.0083 0.0222 -0.0005 93 N12 2py 0.0396 0.0108 0.0301 -0.0096 0.0078 0.0005 0.0060 0.0018 -0.0100 -0.0067 94 N12 2py 0.0628 -0.1255 -0.0968 0.2150 0.1747 0.0003 -0.0048 0.0113 0.0366 0.0056 95 N12 2pz 0.0336 -0.0059 0.0225 0.0086 0.0242 0.0013 0.0035 0.0011 -0.0052 -0.0024 96 N12 2pz 0.0073 0.0915 -0.0805 0.1209 0.1621 -0.0017 -0.0133 0.0067 -0.0061 -0.0109 97 N3 1s -0.0029 0.0004 -0.0064 -0.0021 -0.0029 -0.0058 0.0141 0.0089 -0.0249 -0.0247 98 N3 2px 0.0525 -0.0066 0.0349 0.0038 -0.0067 0.0003 -0.0025 0.0008 0.0043 0.0027 99 N3 2px 0.0452 0.0735 0.0319 -0.1220 -0.1007 -0.0002 0.0023 0.0143 -0.0218 -0.0030 100 N3 2pz -0.0270 -0.0026 -0.0221 0.0023 0.0093 -0.0016 0.0027 -0.0004 -0.0040 -0.0032 101 N3 2pz -0.0043 0.0455 0.0799 0.0645 0.0866 0.0018 -0.0073 -0.0072 -0.0032 -0.0042 102 N45 1s -0.0002 -0.0045 0.0058 0.0138 -0.0045 0.0013 -0.0262 0.0313 -0.0236 0.0855 103 N45 2px -0.0004 0.0000 -0.0011 0.0091 0.0040 0.0030 -0.0036 0.0086 -0.0007 0.0064 104 N45 2px -0.0836 -0.1122 0.1723 -0.1264 0.0273 -0.0027 0.0020 0.0130 0.0040 -0.0041 105 N45 2py -0.0046 -0.0010 0.0219 0.0158 0.0077 -0.0024 -0.0070 0.0070 -0.0016 0.0113 106 N45 2py 0.0534 -0.1931 -0.0652 -0.2259 0.0341 0.0051 0.0122 -0.0223 0.0093 -0.0065 107 N45 2pz 0.0041 0.0226 -0.0178 0.0019 -0.0082 -0.0027 0.0029 -0.0062 -0.0061 -0.0077 108 N45 2pz -0.0023 -0.0186 0.0610 0.1830 -0.1044 0.0053 0.0135 0.0350 -0.0085 0.0117 109 N6 1s 0.0006 -0.0015 -0.0060 0.0076 -0.0028 -0.0011 -0.0199 -0.0170 -0.0058 0.0405 110 N6 2px -0.0052 0.0004 0.0184 -0.0085 -0.0037 -0.0010 0.0044 0.0096 0.0006 -0.0063 111 N6 2px 0.0008 0.1078 0.0304 0.1241 -0.0253 0.0008 -0.0058 -0.0102 -0.0048 0.0031 112 N6 2pz -0.0050 0.0108 0.0186 0.0003 -0.0041 0.0024 0.0019 0.0055 -0.0032 -0.0037 113 N6 2pz 0.0026 -0.0084 -0.0653 0.0961 -0.0501 -0.0050 0.0057 -0.0323 -0.0050 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2287 5.2892 5.2912 5.4498 5.5454 5.5749 5.6781 40.0938 40.1190 40.4651 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 -0.0154 0.0427 -0.0094 -0.0158 -0.0011 -0.0006 0.0000 -0.0007 0.0001 2 FE1 1s -0.0161 -0.0796 0.2213 -0.0405 -0.0921 -0.0063 -0.0036 0.0000 0.0003 -0.0004 3 FE1 1s 0.0216 0.1216 -0.3394 0.0317 0.1735 0.0119 0.0079 0.0000 0.0055 0.0008 4 FE1 1s -0.0322 -0.2179 0.6193 -0.0060 -0.6169 -0.0451 -0.0346 -0.0001 -0.1198 -0.0011 5 FE1 1s -0.0472 0.1118 -0.3491 0.5443 1.1765 0.1037 0.0797 -0.0005 -0.6334 -0.0082 6 FE1 1s -0.0071 0.0058 -0.0191 0.0168 0.0312 0.0028 0.0024 -0.0001 -0.0795 -0.0006 7 FE1 2px -0.0001 -0.0017 -0.0006 0.0000 0.0001 0.0011 -0.0031 0.0457 0.0001 1.2427 8 FE1 2px -0.0015 -0.0160 -0.0054 -0.0004 0.0006 0.0102 -0.0304 0.0272 0.0001 0.7957 9 FE1 2px 0.0084 0.0096 0.0034 0.0006 -0.0004 -0.0228 0.0438 -0.0080 -0.0001 -0.4212 10 FE1 2px 0.0119 0.2870 0.1039 0.0023 -0.0160 0.3148 -0.0408 -0.1262 0.0001 0.2341 11 FE1 2px -0.0010 0.0141 0.0043 0.0032 -0.0219 0.1534 0.1582 -0.0354 0.0001 0.0608 12 FE1 2pz 0.0001 -0.0005 0.0012 -0.0026 0.0110 0.0007 0.0007 0.0001 0.0829 0.0196 13 FE1 2pz 0.0009 -0.0061 0.0138 -0.0238 0.1042 0.0069 0.0068 0.0001 0.0502 0.0126 14 FE1 2pz -0.0030 0.0009 0.0042 0.0437 -0.1957 -0.0129 -0.0123 0.0000 -0.0251 -0.0068 15 FE1 2pz 0.0369 0.1241 -0.3724 -0.0080 0.9417 0.0624 0.0542 0.0002 0.2163 0.0054 16 FE1 2pz 0.0202 -0.0178 0.0625 -0.0885 -0.2575 -0.0219 -0.0174 0.0002 0.2187 0.0022 17 FE1 3d0 0.0014 0.0009 -0.0029 0.0048 0.0211 0.0014 0.0014 0.0000 0.0005 0.0001 18 FE1 3d0 -0.0059 -0.0003 0.0026 -0.0427 -0.0872 -0.0053 -0.0050 0.0000 -0.0241 -0.0002 19 FE1 3d0 -0.0147 -0.0582 0.1773 -0.1228 -0.4365 -0.0343 -0.0308 0.0000 -0.0125 -0.0019 20 FE1 3d1+ 0.0035 0.0233 0.0087 0.0002 0.0005 0.0049 -0.0101 -0.0033 0.0000 -0.0015 21 FE1 3d1+ -0.0162 -0.1327 -0.0492 -0.0005 -0.0049 -0.0264 0.0893 0.0249 0.0000 0.0158 22 FE1 3d1+ -0.0140 -0.1033 -0.0322 -0.0023 0.0470 -0.2865 -0.4357 0.0547 0.0000 -0.0880 23 FE1 3d2+ 0.0014 -0.0139 -0.0053 0.0001 -0.0001 -0.0058 0.0063 0.0004 0.0000 0.0013 24 FE1 3d2+ -0.0001 0.0828 0.0308 -0.0005 0.0022 0.0299 -0.0597 -0.0073 0.0000 -0.0110 25 FE1 3d2+ -0.0190 0.0324 0.0110 0.0058 -0.0130 -0.0902 0.3494 -0.0245 0.0001 0.0608 26 FE1 4f0 0.1207 -0.2298 0.6402 0.1612 0.0100 0.0020 0.0089 0.0000 0.0019 0.0000 27 FE1 4f1+ 0.8737 0.4271 0.1562 -0.0011 0.0056 0.0274 0.0021 -0.0017 0.0000 -0.0004 28 FE1 4f2+ 0.4536 -0.8311 -0.3002 0.0024 -0.0073 -0.0221 -0.0291 0.0014 0.0000 0.0005 29 FE1 4f3+ -0.1222 -0.2368 0.6511 0.0776 -0.0652 -0.0044 -0.0024 0.0000 0.0003 0.0000 30 FE2 1s 0.0034 -0.0108 0.0296 0.0116 0.0144 0.0014 0.0010 0.0000 -0.0031 0.0000 31 FE2 1s 0.0167 -0.0553 0.1516 0.0710 0.0755 0.0073 0.0052 0.0000 0.0280 0.0000 32 FE2 1s -0.0227 0.0802 -0.2199 -0.1421 -0.1146 -0.0104 -0.0076 0.0000 -0.0552 -0.0001 33 FE2 1s 0.0492 -0.0914 0.2444 0.4638 0.4110 0.0339 0.0247 0.0001 0.0918 0.0021 34 FE2 1s 0.0426 -0.0873 0.2811 -0.6111 -1.1454 -0.1017 -0.0773 0.0006 0.7212 0.0065 35 FE2 1s 0.0060 -0.0006 0.0044 -0.0119 -0.0363 -0.0040 -0.0028 0.0000 0.0584 0.0010 36 FE2 2px -0.0011 -0.0025 -0.0009 0.0000 0.0000 0.0022 -0.0020 1.2426 -0.0009 -0.0468 37 FE2 2px -0.0109 -0.0241 -0.0085 -0.0002 -0.0005 0.0217 -0.0199 0.7953 -0.0006 -0.0320 38 FE2 2px 0.0150 0.0348 0.0122 0.0003 0.0000 -0.0277 0.0360 -0.4199 0.0003 0.0232 39 FE2 2px 0.0215 -0.0129 -0.0018 -0.0044 0.0228 -0.0950 -0.2725 0.2364 -0.0002 -0.1328 40 FE2 2px -0.0076 0.0080 0.0040 -0.0008 0.0187 -0.2178 -0.0751 0.0604 0.0000 -0.0398 41 FE2 2pz 0.0001 -0.0002 0.0004 0.0103 0.0029 0.0001 0.0001 0.0009 1.2415 -0.0015 42 FE2 2pz 0.0009 -0.0013 0.0034 0.0991 0.0284 0.0008 0.0007 0.0006 0.7985 -0.0010 43 FE2 2pz -0.0029 0.0096 -0.0260 -0.1899 -0.0560 -0.0017 -0.0017 -0.0003 -0.4319 0.0006 44 FE2 2pz 0.0385 -0.0485 0.1243 0.7522 0.4983 0.0254 0.0254 0.0003 0.3907 0.0027 45 FE2 2pz 0.0148 -0.0200 0.0647 -0.1659 -0.2566 -0.0213 -0.0174 0.0001 0.1973 0.0027 46 FE2 3d0 -0.0026 0.0048 -0.0130 -0.0175 -0.0151 -0.0007 -0.0009 0.0000 -0.0045 0.0000 47 FE2 3d0 0.0101 -0.0100 0.0261 0.0619 0.0861 0.0041 0.0050 0.0000 0.0195 0.0003 48 FE2 3d0 0.0068 -0.0228 0.0513 0.2504 0.3340 0.0348 0.0208 0.0002 0.1083 0.0003 49 FE2 3d1+ -0.0003 -0.0064 -0.0023 -0.0001 -0.0001 -0.0066 0.0067 0.0009 0.0000 0.0032 50 FE2 3d1+ 0.0157 0.0489 0.0177 0.0009 -0.0009 0.0697 -0.0490 -0.0113 0.0000 -0.0232 51 FE2 3d1+ 0.0033 -0.0137 -0.0021 0.0011 0.0412 -0.5317 -0.1014 0.0921 0.0000 -0.0624 52 FE2 3d2+ -0.0013 -0.0034 -0.0013 -0.0004 -0.0002 -0.0032 0.0069 0.0008 0.0000 0.0003 53 FE2 3d2+ 0.0104 0.0279 0.0105 0.0020 0.0004 0.0413 -0.0452 -0.0074 0.0000 -0.0056 54 FE2 3d2+ 0.0024 -0.0191 -0.0089 -0.0090 0.0028 -0.2577 0.2176 0.0557 -0.0002 -0.0201 55 FE2 4f0 0.0030 0.0271 -0.0786 -0.0219 0.0550 0.0106 0.0014 0.0000 0.0008 0.0000 56 FE2 4f1+ 0.0212 0.0553 0.0194 0.0038 0.0033 -0.0139 -0.0098 -0.0002 0.0000 -0.0018 57 FE2 4f2+ 0.0224 0.0619 0.0209 0.0058 0.0036 -0.0217 0.0001 -0.0001 0.0000 -0.0013 58 FE2 4f3+ 0.0026 -0.0249 0.0694 0.0486 -0.0059 -0.0004 -0.0002 0.0000 0.0008 0.0000 59 H1 1s -0.0054 -0.0019 -0.0082 -0.0031 0.0053 -0.0263 0.0402 0.0144 0.0030 0.0146 60 H1 1s -0.0407 -0.0253 -0.0951 -0.1458 0.0703 -0.0116 0.0193 0.0330 -0.0130 0.0311 61 H23 1s 0.0066 0.0088 -0.0110 -0.0050 0.0125 0.0266 -0.0386 -0.0144 0.0060 -0.0148 62 H23 1s 0.0334 0.1042 -0.1347 -0.2930 0.1440 0.0273 -0.0040 -0.0331 -0.0260 -0.0306 63 O1 1s -0.0120 -0.1137 -0.2504 -0.0822 0.0321 0.0448 -0.0653 0.0000 -0.0036 0.0029 64 O1 1s -0.0138 -0.1994 -0.4988 -0.1893 0.0931 0.1402 -0.2088 -0.0398 -0.0316 -0.0389 65 O1 2px -0.0175 -0.0325 -0.0648 -0.0343 0.0161 -0.0125 0.0199 0.0168 0.0040 0.0175 66 O1 2px 0.0559 0.1083 0.3137 0.1930 -0.1042 0.0632 -0.1068 -0.0544 0.0116 -0.0582 67 O1 2px 0.0250 -0.0457 0.0620 0.1460 -0.0709 0.1310 -0.2046 -0.0457 0.0216 -0.0438 68 O1 2pz -0.0131 0.0146 0.0291 -0.0009 -0.0010 0.0113 0.0059 0.0002 0.0043 -0.0016 69 O1 2pz 0.0331 -0.0788 -0.1035 0.0401 0.0694 -0.0614 -0.0266 0.0307 0.0066 -0.0228 70 O1 2pz -0.0033 -0.0368 0.0971 -0.2141 -0.4032 -0.1008 -0.0526 0.0908 0.0523 -0.0917 71 O1 3d0 0.0036 -0.0167 0.0046 0.0153 -0.0131 -0.0101 0.0128 0.0021 0.0044 0.0028 72 O1 3d1+ -0.0058 0.0363 0.0385 -0.0114 -0.0189 0.0010 -0.0034 0.0003 -0.0007 -0.0053 73 O1 3d2+ -0.0034 -0.0221 -0.0431 -0.0146 0.0065 -0.0055 0.0089 0.0038 0.0004 0.0056 74 O23 1s 0.0144 0.3139 -0.3057 -0.1619 0.0650 -0.0355 0.0672 0.0000 -0.0071 -0.0030 75 O23 1s 0.0212 0.6069 -0.6356 -0.3737 0.1802 -0.1165 0.2180 0.0398 -0.0632 0.0400 76 O23 2px 0.0056 -0.0434 0.0372 0.0341 -0.0169 0.0016 -0.0126 0.0091 -0.0040 0.0087 77 O23 2px -0.0069 0.1521 -0.2180 -0.1922 0.1080 0.0167 0.0145 -0.0350 -0.0116 -0.0347 78 O23 2px 0.0055 -0.0485 -0.0979 -0.1499 0.0751 -0.0654 0.1417 -0.0592 -0.0217 -0.0474 79 O23 2py -0.0233 -0.0704 0.0662 0.0583 -0.0304 -0.0195 0.0268 0.0142 -0.0070 0.0156 80 O23 2py 0.0691 0.3357 -0.3521 -0.3298 0.1907 0.0899 -0.1091 -0.0427 -0.0200 -0.0470 81 O23 2py 0.0146 0.0567 -0.1129 -0.2557 0.1365 0.2044 -0.2971 -0.0187 -0.0374 -0.0220 82 O23 2pz 0.0108 -0.0377 0.0340 -0.0020 0.0003 -0.0109 -0.0055 -0.0001 0.0086 0.0018 83 O23 2pz -0.0151 0.1500 -0.0960 0.0821 0.1239 0.0719 0.0355 -0.0307 0.0133 0.0230 84 O23 2pz 0.0042 -0.0578 0.2019 -0.4120 -0.8230 -0.0032 -0.0278 -0.0907 0.1051 0.0923 85 O23 3d2- -0.0038 0.0362 -0.0474 -0.0253 0.0127 0.0049 -0.0043 -0.0056 0.0008 -0.0070 86 O23 3d1- 0.0056 0.0539 -0.0240 0.0185 0.0340 0.0010 -0.0055 -0.0034 0.0012 -0.0012 87 O23 3d0 -0.0039 0.0068 0.0242 0.0306 -0.0249 0.0071 -0.0152 -0.0021 0.0088 -0.0031 88 O23 3d1+ -0.0063 0.0269 -0.0152 0.0114 0.0187 0.0073 0.0078 0.0066 0.0007 -0.0086 89 O23 3d2+ -0.0129 -0.0482 0.0174 0.0143 -0.0073 -0.0061 0.0084 -0.0021 -0.0004 -0.0007 90 N12 1s 0.0155 0.0305 -0.1128 0.3513 -1.1953 0.0821 0.7765 -0.0025 -0.0008 -0.0036 91 N12 2px 0.0023 -0.0054 -0.0095 0.0224 -0.0591 -0.0029 0.0241 0.0022 0.0006 0.0028 92 N12 2px 0.0040 -0.0345 0.0147 -0.0392 0.0266 0.0802 0.0387 -0.0117 0.0137 -0.0242 93 N12 2py -0.0013 -0.0017 -0.0140 0.0388 -0.1046 0.0118 0.0657 -0.0008 0.0011 0.0059 94 N12 2py -0.0046 0.0054 0.0525 -0.0657 0.0648 -0.0529 0.0063 0.0029 0.0237 0.0177 95 N12 2pz 0.0026 -0.0052 -0.0016 0.0284 -0.0826 0.0110 0.0460 0.0005 0.0015 0.0046 96 N12 2pz -0.0018 0.0225 0.0269 -0.0091 0.0319 0.0248 0.0410 -0.0111 -0.0056 0.0161 97 N3 1s -0.0022 0.0471 -0.0324 0.1620 -0.5029 -0.1961 -0.8874 0.0025 -0.0004 0.0031 98 N3 2px -0.0020 -0.0105 -0.0004 -0.0126 0.0248 0.0101 0.0362 0.0004 -0.0006 0.0062 99 N3 2px 0.0011 0.0162 -0.0220 0.0397 -0.0356 -0.0100 0.0183 -0.0033 -0.0137 0.0030 100 N3 2pz -0.0017 0.0085 0.0010 0.0204 -0.0568 -0.0272 -0.0908 -0.0005 0.0007 -0.0045 101 N3 2pz 0.0021 -0.0352 -0.0019 -0.0031 0.0207 -0.0214 -0.0360 0.0111 -0.0028 -0.0156 102 N45 1s -0.0036 0.0756 -0.1623 1.1138 0.4108 -0.8357 0.1776 -0.0035 0.0185 -0.0022 103 N45 2px -0.0006 0.0059 -0.0107 0.0593 0.0161 -0.0264 0.0096 0.0029 -0.0057 0.0018 104 N45 2px -0.0047 -0.0194 0.0156 -0.0534 0.0235 -0.0714 -0.0598 -0.0261 -0.0110 -0.0111 105 N45 2py -0.0015 0.0055 -0.0203 0.1039 0.0306 -0.0758 0.0102 0.0055 -0.0099 -0.0011 106 N45 2py 0.0042 -0.0190 0.0304 -0.1029 0.0181 0.0423 0.0581 0.0165 -0.0193 0.0037 107 N45 2pz 0.0002 -0.0032 0.0120 -0.0766 -0.0258 0.0530 -0.0047 -0.0044 0.0062 -0.0002 108 N45 2pz -0.0023 0.0013 0.0066 0.0190 0.0074 0.0488 0.0083 -0.0164 0.0169 0.0119 109 N6 1s -0.0196 0.0126 -0.0903 0.5659 0.1380 0.8560 -0.1618 0.0035 0.0092 0.0022 110 N6 2px 0.0018 -0.0045 0.0112 -0.0598 -0.0107 -0.0789 0.0127 0.0062 0.0057 -0.0001 111 N6 2px -0.0012 -0.0041 -0.0231 0.0521 -0.0151 -0.0161 0.0153 0.0012 0.0111 -0.0020 112 N6 2pz 0.0019 -0.0029 0.0056 -0.0393 -0.0081 -0.0546 0.0039 0.0044 0.0031 0.0002 113 N6 2pz -0.0011 -0.0054 0.0018 0.0115 0.0091 -0.0425 -0.0076 0.0166 0.0085 -0.0121 Orbital 111 112 113 Energy 40.5071 56.1487 56.5510 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2863 -1.6742 2 FE1 1s -0.0259 0.2624 -1.6369 3 FE1 1s 0.0492 -0.1334 0.9800 4 FE1 1s -0.0778 0.0256 -0.8421 5 FE1 1s -0.4902 0.1840 0.4845 6 FE1 1s -0.0398 -0.0077 -0.0204 7 FE1 2px -0.0196 0.0000 0.0000 8 FE1 2px -0.0125 0.0000 0.0000 9 FE1 2px 0.0066 0.0000 0.0000 10 FE1 2px -0.0037 0.0000 0.0000 11 FE1 2px -0.0009 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0029 0.0111 13 FE1 2pz 0.7972 -0.0044 0.0199 14 FE1 2pz -0.4283 0.0056 -0.0452 15 FE1 2pz 0.3452 0.1174 0.4128 16 FE1 2pz 0.1336 -0.0286 -0.0364 17 FE1 3d0 0.0037 0.0039 0.0084 18 FE1 3d0 -0.0132 -0.0343 -0.0401 19 FE1 3d0 -0.1305 -0.0545 -0.2260 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0014 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0010 0.0000 0.0000 26 FE1 4f0 0.0012 0.0036 -0.0005 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0031 30 FE2 1s 0.0009 1.6724 0.2955 31 FE2 1s -0.0003 1.6281 0.3053 32 FE2 1s -0.0065 -0.9609 -0.2053 33 FE2 1s 0.1336 0.7465 0.2835 34 FE2 1s 0.3903 -0.4058 -0.3224 35 FE2 1s 0.0635 0.0139 0.0149 36 FE2 2px 0.0006 0.0000 0.0000 37 FE2 2px 0.0004 0.0000 0.0000 38 FE2 2px -0.0003 0.0000 0.0000 39 FE2 2px 0.0021 0.0000 0.0000 40 FE2 2px 0.0006 0.0000 0.0000 41 FE2 2pz -0.0845 0.0123 0.0000 42 FE2 2pz -0.0573 0.0217 0.0007 43 FE2 2pz 0.0322 -0.0461 -0.0068 44 FE2 2pz 0.1752 0.3103 0.2515 45 FE2 2pz 0.1634 -0.0372 -0.0428 46 FE2 3d0 0.0003 -0.0070 -0.0073 47 FE2 3d0 0.0193 0.0286 0.0505 48 FE2 3d0 0.0385 0.1859 0.1315 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0010 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0011 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0026 0.0000 59 H1 1s -0.0043 -0.0013 0.0019 60 H1 1s 0.0095 -0.0609 0.0417 61 H23 1s -0.0078 -0.0025 0.0037 62 H23 1s 0.0205 -0.1218 0.0834 63 O1 1s -0.0025 -0.0339 0.0228 64 O1 1s 0.0256 -0.0969 0.0752 65 O1 2px -0.0073 -0.0088 0.0055 66 O1 2px -0.0004 0.0864 -0.0659 67 O1 2px -0.0199 0.0914 -0.0651 68 O1 2pz 0.0037 -0.0042 -0.0045 69 O1 2pz 0.0029 0.0466 0.0631 70 O1 2pz 0.0049 -0.1022 -0.1431 71 O1 3d0 -0.0056 0.0009 -0.0028 72 O1 3d1+ 0.0021 -0.0106 -0.0131 73 O1 3d2+ -0.0028 -0.0055 0.0036 74 O23 1s -0.0048 -0.0679 0.0456 75 O23 1s 0.0493 -0.1938 0.1504 76 O23 2px 0.0069 0.0088 -0.0055 77 O23 2px 0.0018 -0.0864 0.0659 78 O23 2px 0.0213 -0.0914 0.0653 79 O23 2py 0.0120 0.0153 -0.0095 80 O23 2py 0.0030 -0.1497 0.1141 81 O23 2py 0.0359 -0.1583 0.1129 82 O23 2pz 0.0073 -0.0084 -0.0091 83 O23 2pz 0.0047 0.0931 0.1263 84 O23 2pz 0.0055 -0.2047 -0.2865 85 O23 3d2- -0.0045 -0.0096 0.0062 86 O23 3d1- -0.0035 0.0184 0.0228 87 O23 3d0 -0.0111 0.0018 -0.0056 88 O23 3d1+ -0.0019 0.0106 0.0131 89 O23 3d2+ 0.0027 0.0055 -0.0036 90 N12 1s -0.0188 -0.0040 -0.0023 91 N12 2px 0.0058 0.0011 -0.0006 92 N12 2px 0.0041 0.0037 -0.0394 93 N12 2py 0.0100 0.0019 -0.0011 94 N12 2py 0.0062 0.0063 -0.0684 95 N12 2pz 0.0060 0.0020 -0.0029 96 N12 2pz 0.0194 -0.0086 -0.0302 97 N3 1s -0.0095 -0.0020 -0.0011 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0038 -0.0037 0.0395 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0101 -0.0043 -0.0152 102 N45 1s -0.0004 0.0010 0.0056 103 N45 2px -0.0003 0.0008 -0.0009 104 N45 2px -0.0053 0.0390 0.0115 105 N45 2py -0.0004 0.0015 -0.0016 106 N45 2py -0.0096 0.0676 0.0201 107 N45 2pz 0.0008 -0.0030 0.0012 108 N45 2pz -0.0042 -0.0242 -0.0174 109 N6 1s -0.0002 0.0005 0.0028 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0055 -0.0390 -0.0115 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0018 -0.0121 -0.0088 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2707 -2.9699 -1.5343 -0.9114 -0.8420 -0.7850 -0.7718 -0.7314 -0.7148 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0035 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 -0.0026 0.0053 -0.0002 0.0006 2 FE1 2py -0.0006 0.7330 -0.0340 0.0438 -0.0116 0.0685 -0.0187 0.0380 -0.0016 0.0041 3 FE1 2py 0.0000 0.3968 -0.0121 0.0191 -0.0107 0.0320 -0.0162 0.0477 -0.0018 -0.0053 4 FE1 2py -0.0044 0.0062 0.0162 -0.0070 0.0468 -0.0882 -0.0260 -0.0016 0.0026 0.0039 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0366 -0.0499 0.1176 -0.2401 0.0088 0.0309 6 FE1 3d2- 0.0000 0.0006 -0.0095 0.0160 0.0045 0.0326 0.0522 -0.0188 -0.0014 -0.5582 7 FE1 3d2- 0.0000 0.0007 -0.0066 0.0037 0.0028 0.0149 0.0478 -0.0307 -0.0004 -0.1685 8 FE1 3d2- 0.0038 -0.0005 -0.0055 0.0319 0.0715 0.0032 -0.0190 -0.0855 0.0044 0.0477 9 FE1 3d1- -0.0001 0.0001 -0.0139 0.0435 -0.0061 0.0308 0.0185 -0.0498 0.0016 -0.2941 10 FE1 3d1- 0.0011 0.0010 -0.0109 0.0200 -0.0058 0.0149 0.0225 -0.0671 0.0022 -0.0897 11 FE1 3d1- -0.0007 0.0002 0.0043 -0.0103 -0.0521 0.0058 0.1322 -0.2089 0.0049 0.0413 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 -0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0001 0.0002 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 -0.0011 0.0006 0.0002 0.0006 16 FE2 2py -0.7497 -0.0010 -0.0310 0.0445 -0.0685 -0.0595 -0.0082 0.0043 0.0013 0.0041 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0095 -0.0470 -0.0172 0.0044 0.0090 0.0006 -0.0056 18 FE2 2py 0.0045 0.0002 0.0319 -0.0646 0.0595 0.1240 0.0618 -0.0591 -0.0104 0.0106 19 FE2 2py 0.0005 0.0001 -0.0011 0.0145 0.2605 0.0338 -0.1054 0.0092 0.0001 0.0275 20 FE2 3d2- -0.0009 0.0000 -0.0128 0.0375 0.0635 -0.0758 0.0203 0.0339 -0.0025 -0.6224 21 FE2 3d2- 0.0000 -0.0001 -0.0103 0.0217 0.0617 -0.0446 0.0078 0.0256 -0.0013 -0.1352 22 FE2 3d2- -0.0045 -0.0008 -0.0017 0.0193 0.0722 -0.0356 0.0462 -0.0868 -0.0017 0.0494 23 FE2 3d1- 0.0030 0.0000 0.0205 -0.0896 -0.0718 0.0572 0.0531 0.0078 -0.0033 0.1734 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0527 -0.0825 0.0273 0.0455 0.0065 -0.0020 0.0304 25 FE2 3d1- 0.0006 -0.0003 0.0067 -0.0488 -0.1847 0.0203 0.1379 -0.0594 -0.0107 -0.0237 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0016 0.0017 0.0011 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 -0.0003 0.0001 0.0000 -0.0003 29 H23 1s -0.0005 0.0001 -0.1615 -0.3180 0.0309 -0.0142 -0.0651 -0.0394 0.0030 -0.0385 30 H23 1s -0.0033 0.0008 -0.0177 -0.1352 -0.1293 0.0088 -0.0532 0.1186 -0.0083 -0.0790 31 O1 2py -0.0005 0.0007 0.0038 -0.0671 0.1153 -0.0671 0.4097 0.2194 0.3330 0.0456 32 O1 2py -0.0010 0.0012 0.0010 -0.0509 0.0855 -0.0559 0.3355 0.1980 0.2825 0.0410 33 O1 2py -0.0007 -0.0003 0.0007 -0.0167 -0.1136 0.0032 0.0512 0.1764 0.0762 -0.0417 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 0.0016 0.0012 0.0035 0.0008 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 -0.0014 -0.0016 -0.0016 -0.0006 36 O23 1s -0.0031 0.0065 0.6238 -0.0931 -0.0211 -0.0214 -0.0521 0.0068 0.0038 -0.0835 37 O23 1s 0.0087 -0.0075 -0.7409 0.1476 -0.0663 0.0479 0.1193 0.1282 -0.0160 0.1366 38 O23 2px 0.0026 -0.0034 0.0211 0.3980 -0.1214 0.0844 -0.2497 -0.1139 0.6352 0.0090 39 O23 2px 0.0009 -0.0027 0.0028 0.3277 -0.1178 0.0742 -0.2022 -0.0832 0.5315 0.0187 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0061 -0.0437 -0.0520 0.1434 0.0324 41 O23 2py 0.0033 -0.0046 0.0453 0.5597 0.0157 -0.0050 0.3104 0.1369 -0.3748 0.1082 42 O23 2py 0.0004 -0.0021 0.0105 0.4687 -0.0428 0.0002 0.2527 0.1624 -0.3193 0.1159 43 O23 2py -0.0044 -0.0010 0.0211 0.0833 -0.2254 0.0184 0.0138 0.2429 -0.0974 -0.0283 44 O23 2pz -0.0040 -0.0053 0.0054 -0.0512 -0.0268 0.7736 0.1751 -0.0865 -0.0085 -0.0231 45 O23 2pz -0.0063 -0.0049 0.0079 -0.0322 0.0232 0.6404 0.1032 -0.0398 -0.0048 -0.0094 46 O23 2pz -0.0082 0.0011 0.0023 -0.0200 -0.2068 0.0599 0.2437 -0.2019 0.0023 0.0156 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0009 -0.0006 -0.0014 -0.0003 -0.0042 -0.0027 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0045 0.0010 -0.0048 0.0027 0.0020 -0.0025 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0028 -0.0048 0.0037 0.0045 -0.0005 0.0015 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 -0.0007 0.0031 -0.0034 -0.0006 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0008 0.0003 0.0023 0.0010 -0.0059 0.0026 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0043 -0.0211 0.0537 -0.1276 0.0045 0.0105 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0139 0.0565 -0.1329 0.3207 -0.0090 -0.0363 54 N12 2px -0.0015 -0.0011 0.0030 -0.0123 -0.0242 0.0520 -0.1284 0.3261 -0.0159 -0.0601 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0238 0.0900 -0.2302 0.5469 -0.0206 -0.0587 56 N12 2py -0.0005 -0.0036 -0.0042 -0.0041 -0.0282 0.1223 -0.2900 0.6863 -0.0222 -0.1156 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0215 0.0803 -0.1948 0.4533 -0.0158 -0.0477 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0044 0.0740 -0.2392 0.5419 -0.0184 -0.0907 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 0.0001 -0.0035 0.0015 0.0020 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0088 0.0178 -0.0331 0.0612 -0.0041 -0.0060 61 N45 1s -0.0020 0.0000 -0.0008 0.0165 0.1319 0.0080 -0.0368 -0.0100 0.0016 0.0128 62 N45 2px 0.0012 0.0000 0.0005 -0.0394 -0.3303 -0.0260 0.0892 0.0279 -0.0013 -0.0401 63 N45 2px 0.0034 0.0004 0.0013 -0.0372 -0.3259 -0.0101 0.0652 0.0450 -0.0001 -0.0534 64 N45 2py 0.0020 0.0000 0.0015 -0.0686 -0.5663 -0.0356 0.1523 0.0449 -0.0083 -0.0657 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0759 -0.7239 -0.0580 0.1923 0.0565 -0.0110 -0.1024 66 N45 2pz -0.0019 0.0000 -0.0007 0.0539 0.4648 0.0335 -0.1182 -0.0353 0.0051 0.0530 67 N45 2pz -0.0011 0.0001 -0.0042 0.0677 0.4971 0.0211 -0.1832 -0.0206 0.0119 0.0729 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 -0.0013 -0.0015 0.0015 0.0020 69 N6 2py -0.0008 -0.0005 -0.0030 -0.0042 -0.0690 -0.0201 0.0369 -0.0103 -0.0008 -0.0043 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1631 -0.1319 -0.0826 -0.0566 -0.0298 -0.0223 -0.0147 Occ. No. 1.0074 0.9926 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0010 -0.0014 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 0.0004 2 FE1 2py 0.0024 0.0074 -0.0104 -0.0136 0.0122 -0.0178 -0.0046 0.0082 0.0005 0.0032 3 FE1 2py -0.0022 -0.0022 0.0020 0.0079 -0.0005 -0.0154 0.0003 0.0124 0.0026 -0.0034 4 FE1 2py -0.0270 0.0057 0.0448 -0.2858 0.0842 0.5078 0.2309 -0.2274 -0.0366 0.1801 5 FE1 2py 0.0201 0.0211 -0.0436 0.1638 -2.2978 -0.2209 -1.1980 -0.3708 -0.0738 0.4163 6 FE1 3d2- 0.2798 0.2791 0.5587 0.0147 0.0015 0.0138 0.0193 0.0001 -0.0043 -0.0483 7 FE1 3d2- 0.0929 0.0877 0.1637 0.0145 -0.0117 -0.0235 -0.0142 -0.0165 -0.0033 -0.0278 8 FE1 3d2- 0.0023 0.0393 -0.0097 -0.0644 0.2714 0.4584 0.3610 0.4957 0.0306 -0.0867 9 FE1 3d1- -0.5513 -0.5522 0.2932 0.0057 0.0213 0.0215 0.0293 0.0109 0.0029 0.0464 10 FE1 3d1- -0.1777 -0.1770 0.0852 0.0180 -0.0022 -0.0100 0.0009 0.0072 0.0035 0.0323 11 FE1 3d1- 0.0565 0.0143 -0.0951 0.0671 0.3067 -0.2392 0.0346 -0.1161 -0.0153 -0.0777 12 FE1 4f3- 0.0001 0.0001 -0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 0.0019 14 FE1 4f1- 0.0003 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0008 0.0016 0.0012 -0.0038 -0.0004 -0.0018 -0.0020 0.0046 0.0007 0.0035 16 FE2 2py -0.0055 0.0120 0.0087 -0.0280 -0.0031 -0.0132 -0.0145 0.0342 0.0054 0.0255 17 FE2 2py 0.0049 -0.0041 -0.0028 0.0062 -0.0106 -0.0030 -0.0037 0.0037 0.0038 0.0211 18 FE2 2py 0.0251 -0.0188 -0.0493 -0.2090 0.2431 0.3415 0.3329 -0.0419 -0.0423 -0.3879 19 FE2 2py -0.0287 0.0255 0.0418 1.5892 1.3833 -1.0558 -0.0344 1.6020 0.0785 -0.6223 20 FE2 3d2- -0.1707 0.1680 -0.6199 0.0080 0.0007 0.0502 -0.0278 -0.0214 0.0010 0.0103 21 FE2 3d2- -0.0478 0.0436 -0.1285 0.0119 0.0165 -0.0101 -0.0060 -0.0034 0.0034 -0.0095 22 FE2 3d2- 0.0042 0.0234 0.0023 -0.1138 -0.2862 0.2098 0.0528 0.1282 -0.0640 0.1711 23 FE2 3d1- -0.6248 0.6189 0.1716 0.0219 0.0238 -0.0038 -0.0323 -0.0215 -0.0017 -0.0054 24 FE2 3d1- -0.1348 0.1303 0.0270 -0.0220 0.0085 0.0453 -0.0020 -0.0123 0.0016 0.0050 25 FE2 3d1- 0.0716 -0.0535 -0.0873 0.2620 0.1519 -0.1797 0.0559 0.2646 -0.0461 -0.0895 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0001 0.0000 0.0008 0.0005 0.0005 0.0010 -0.0007 -0.0025 -0.0005 -0.0007 28 FE2 4f1- 0.0007 -0.0005 0.0000 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 0.0006 29 H23 1s 0.0030 -0.0430 0.0034 0.0008 0.0101 -0.0518 -0.0742 -0.0326 -0.0057 -0.0420 30 H23 1s 0.0065 -0.0690 0.0084 -0.2410 0.0394 0.6628 0.5948 -0.2040 0.0164 0.1695 31 O1 2py 0.0011 -0.0643 0.0104 -0.0467 0.0338 0.0712 -0.0235 0.0734 -0.0462 -0.0403 32 O1 2py -0.0029 -0.0656 0.0106 -0.0064 0.0233 0.0947 -0.0238 0.1372 -0.0841 -0.0738 33 O1 2py -0.0015 -0.0448 0.0037 -0.2993 0.1594 -0.2441 0.1071 -0.9701 0.3889 0.2915 34 O1 3d2- -0.0009 -0.0011 -0.0002 -0.0014 0.0006 -0.0026 -0.0021 -0.0010 0.0020 0.0017 35 O1 3d1- 0.0008 0.0008 0.0006 -0.0003 -0.0015 0.0016 -0.0040 0.0004 -0.0020 0.0056 36 O23 1s 0.0072 -0.0603 0.0120 -0.0515 0.0311 -0.0757 -0.0825 0.0220 -0.0019 -0.0113 37 O23 1s 0.0000 0.0802 -0.0341 0.3438 -0.1710 0.0118 0.0746 -0.0416 -0.0191 -0.0114 38 O23 2px -0.0117 0.1026 -0.0100 0.0085 -0.0019 -0.1324 -0.0595 -0.0904 -0.0750 -0.0156 39 O23 2px -0.0034 0.1068 -0.0171 -0.0736 0.0326 -0.1083 -0.0590 -0.1697 -0.1515 -0.0274 40 O23 2px 0.0096 0.0350 -0.0073 -0.2869 0.0069 1.5581 1.2496 0.5013 0.5591 0.3029 41 O23 2py -0.0166 0.0479 0.0047 -0.0903 0.0685 -0.0949 -0.1662 -0.0438 0.0289 -0.0993 42 O23 2py -0.0109 0.0527 -0.0066 -0.1643 0.1067 -0.0267 -0.1931 -0.1092 0.0503 -0.1668 43 O23 2py 0.0133 -0.0296 -0.0090 -0.9931 0.3292 2.3771 2.6024 -0.6087 -0.2134 0.9483 44 O23 2pz 0.0616 -0.0377 -0.1767 -0.0736 -0.0821 -0.0170 -0.0267 0.1075 0.0121 -0.0344 45 O23 2pz 0.0546 -0.0267 -0.1672 -0.1085 -0.0897 0.0012 -0.0415 0.1404 0.0260 -0.0457 46 O23 2pz 0.0718 -0.0115 -0.1218 -0.1111 -1.0098 0.0124 -0.3649 -1.0668 -0.1786 1.0482 47 O23 3d2- -0.0008 -0.0039 0.0010 0.0038 -0.0022 0.0020 0.0034 -0.0034 -0.0014 0.0019 48 O23 3d1- -0.0029 -0.0002 0.0052 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 -0.0010 49 O23 3d0 0.0006 0.0039 0.0013 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0004 0.0047 50 O23 3d1+ -0.0025 -0.0010 0.0021 -0.0004 0.0002 -0.0013 0.0045 0.0008 -0.0047 -0.0051 51 O23 3d2+ -0.0005 0.0011 -0.0008 -0.0038 0.0020 -0.0039 -0.0041 0.0019 -0.0026 0.0005 52 N12 1s 0.0073 0.0081 -0.0142 -0.0105 0.0133 -0.0070 0.0029 0.0002 -0.0004 0.0094 53 N12 2px -0.0168 -0.0193 0.0435 -0.0009 0.0421 -0.0210 0.0181 -0.0331 0.0244 0.1961 54 N12 2px -0.0321 -0.0448 0.0581 0.0061 0.1319 -0.1636 -0.0239 -0.2050 0.0247 0.6205 55 N12 2py -0.0375 -0.0409 0.0726 0.0196 -0.0054 0.0348 0.0330 -0.0042 -0.0010 -0.0213 56 N12 2py -0.0713 -0.0751 0.1353 -0.0422 0.2122 0.1592 0.1613 -0.0731 0.0163 -0.0158 57 N12 2pz -0.0337 -0.0362 0.0572 -0.0040 0.0259 0.0380 0.0286 0.0388 -0.0161 -0.1832 58 N12 2pz -0.0620 -0.0542 0.1190 -0.0724 0.1757 0.1979 0.1402 0.1104 -0.0274 -0.5401 59 N3 2py -0.0041 -0.0037 -0.0013 0.0095 -0.0346 0.0294 -0.0012 0.0154 -0.0036 -0.1364 60 N3 2py -0.0074 0.0013 0.0167 -0.0259 0.0086 0.2065 0.1024 0.1202 -0.0306 -0.4041 61 N45 1s -0.0136 0.0151 0.0157 -0.0274 -0.0047 -0.0037 0.0033 0.0164 0.0031 0.0068 62 N45 2px 0.0360 -0.0399 -0.0443 -0.0492 -0.0485 -0.0938 0.1493 0.0057 0.3024 -0.0511 63 N45 2px 0.0403 -0.0512 -0.0458 -0.1641 -0.0867 -0.3113 0.4837 -0.0060 0.9600 -0.2479 64 N45 2py 0.0664 -0.0721 -0.0759 0.0453 -0.0026 0.0553 0.0860 -0.2739 -0.1938 -0.0508 65 N45 2py 0.0997 -0.1060 -0.1180 -0.0893 -0.0526 0.1797 0.3538 -0.8865 -0.6111 -0.2518 66 N45 2pz -0.0551 0.0585 0.0587 0.0026 -0.0170 -0.1456 0.2154 -0.1254 -0.0125 -0.1086 67 N45 2pz -0.0829 0.0825 0.1030 0.0214 0.0180 -0.2988 0.6453 -0.3831 -0.0066 -0.3422 68 N6 2py 0.0019 -0.0014 0.0007 0.0631 0.0439 0.1234 -0.0852 -0.1562 0.1617 -0.0375 69 N6 2py 0.0139 -0.0077 -0.0181 0.0931 0.0620 0.4211 -0.2304 -0.4690 0.4969 -0.0999 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0092 0.0294 0.0337 0.0734 0.0802 0.1050 0.1454 0.1906 0.2291 0.2546 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0021 -0.0017 0.0139 -0.0101 -0.0034 0.0011 2 FE1 2py 0.0226 0.0076 0.0078 -0.0268 -0.0156 -0.0124 0.1013 -0.0735 -0.0247 0.0082 3 FE1 2py -0.0141 -0.0001 0.0138 -0.0322 -0.0264 -0.0042 0.0821 -0.0611 -0.0483 0.0203 4 FE1 2py 0.2622 -0.0054 -0.4319 0.7164 0.4981 0.2516 -1.2463 0.7518 0.7864 -0.5639 5 FE1 2py 1.6798 0.3890 -0.2839 0.2052 0.7819 -0.7437 0.5113 -0.2913 -0.6731 0.1739 6 FE1 3d2- -0.0160 -0.0119 -0.0329 0.0084 0.0003 0.0052 0.0310 -0.0329 -0.0296 -0.0830 7 FE1 3d2- -0.0243 -0.0120 -0.0590 0.0071 0.0040 -0.0129 -0.0046 0.0270 -0.0612 -0.1225 8 FE1 3d2- 0.1816 0.0746 0.9641 -0.2326 -0.2564 0.1697 -0.4115 -0.0486 0.5708 2.6545 9 FE1 3d1- 0.0209 0.0081 0.0011 -0.0042 0.0032 -0.0137 0.0470 -0.0069 -0.0331 0.0860 10 FE1 3d1- 0.0136 0.0093 0.0303 -0.0187 -0.0061 -0.0176 -0.0385 0.0390 0.0011 0.1041 11 FE1 3d1- -0.3528 -0.1039 -0.7034 0.1513 0.1635 0.0095 0.1016 0.3924 -0.5262 -1.9663 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 -0.0001 -0.0002 -0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 -0.0008 -0.0024 -0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 0.0013 -0.0026 0.0005 15 FE2 2py 0.0056 0.0002 0.0064 0.0076 -0.0047 0.0170 0.0058 0.0011 -0.0013 -0.0079 16 FE2 2py 0.0410 0.0012 0.0471 0.0564 -0.0350 0.1254 0.0432 0.0078 -0.0093 -0.0587 17 FE2 2py 0.0295 -0.0014 0.0138 0.0336 -0.0285 0.0712 0.0323 0.0153 -0.0247 -0.0320 18 FE2 2py -0.7510 -0.0196 -0.1774 -0.9586 0.2740 -1.5370 -0.5154 -0.3708 0.5369 0.5455 19 FE2 2py -0.0503 -0.0605 1.4477 -0.1201 -0.3390 0.3133 -0.4220 0.6096 0.0962 0.3285 20 FE2 3d2- -0.0139 -0.0054 0.0226 -0.0002 -0.0337 0.0323 -0.0422 -0.0730 -0.0343 0.0073 21 FE2 3d2- -0.0285 -0.0092 0.0231 -0.0215 -0.0383 0.0007 -0.0613 -0.0341 -0.0449 0.0351 22 FE2 3d2- 0.6285 0.1969 -0.7457 0.3457 1.0683 -0.6165 1.4430 1.7601 0.7054 -1.0077 23 FE2 3d1- -0.0152 -0.0003 -0.0124 -0.0130 0.0051 -0.0263 -0.0296 -0.0718 0.0026 0.0084 24 FE2 3d1- -0.0015 -0.0062 0.0335 0.0082 -0.0481 0.0624 -0.0023 -0.0553 -0.0253 -0.0188 25 FE2 3d1- 0.2637 0.1157 -0.2892 0.2749 0.8235 -0.3525 0.6519 1.3063 0.8794 -0.5285 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0003 0.0001 0.0012 -0.0017 -0.0009 -0.0005 0.0020 0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0005 -0.0017 0.0012 0.0008 0.0018 -0.0023 0.0009 29 H23 1s 0.0118 0.0061 0.0425 0.0327 0.0398 0.0146 -0.0050 -0.1552 0.2320 -0.0978 30 H23 1s -0.2068 0.0183 -0.0566 0.1088 0.1558 0.2300 0.0143 -2.0435 3.4080 -1.0924 31 O1 2py 0.0679 0.0623 0.0671 -0.0245 0.0423 0.0307 -0.0117 -0.0958 -0.0983 -0.0989 32 O1 2py 0.1070 0.1347 0.1664 -0.0960 0.1082 0.0709 -0.0774 -0.2115 -0.2701 -0.2503 33 O1 2py -1.1256 -0.9762 -0.9353 0.6085 -1.7347 0.2616 0.0437 -0.8082 -0.1753 -0.7406 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0037 -0.0094 0.0048 0.0065 -0.0112 -0.0054 -0.0092 35 O1 3d1- -0.0017 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 -0.0010 -0.0002 0.0064 36 O23 1s 0.0696 0.0161 0.0454 0.0151 0.0008 0.0357 0.0595 -0.0832 0.0290 -0.0541 37 O23 1s -0.1717 -0.0315 -0.2708 -0.1044 0.1696 -0.4553 -0.6867 0.7099 -0.3684 0.4556 38 O23 2px -0.0859 0.0984 -0.0383 -0.0684 0.1028 0.0419 -0.0231 0.0024 0.2547 0.0563 39 O23 2px -0.1602 0.2472 -0.1380 -0.1886 0.3421 0.1375 -0.0391 -0.0447 0.7970 0.1498 40 O23 2px 0.7474 -0.9906 0.3671 1.4477 -0.6021 -1.6135 0.3266 0.1218 2.0330 0.1968 41 O23 2py 0.0595 -0.0371 0.0898 0.0666 0.0487 -0.0748 -0.0423 -0.1697 0.2797 -0.0887 42 O23 2py 0.1078 -0.0865 0.1516 0.2062 0.1465 -0.2084 -0.1768 -0.4571 0.9172 -0.2278 43 O23 2py -1.8060 0.3104 -1.5495 -0.9907 -0.1496 1.5671 0.3515 -1.7057 2.6091 -1.2593 44 O23 2pz -0.0985 -0.0227 0.1435 -0.0291 -0.0853 0.0798 0.0028 0.1563 0.0596 -0.1468 45 O23 2pz -0.1298 -0.0370 0.3384 -0.1191 -0.2637 0.1655 -0.0055 0.3560 0.1481 -0.3614 46 O23 2pz 1.8805 0.2518 -3.3875 3.0049 2.7988 0.3805 0.8440 0.5901 -0.5883 -2.2465 47 O23 3d2- -0.0048 0.0026 -0.0018 -0.0016 0.0029 0.0081 0.0017 -0.0121 0.0199 -0.0052 48 O23 3d1- -0.0056 0.0029 0.0056 -0.0095 -0.0066 -0.0077 0.0046 0.0023 0.0018 0.0003 49 O23 3d0 0.0068 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0143 0.0136 -0.0009 0.0163 50 O23 3d1+ 0.0003 -0.0062 -0.0003 -0.0100 -0.0005 -0.0094 0.0108 0.0025 0.0014 -0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0075 -0.0005 0.0126 0.0053 -0.0071 -0.0198 -0.0082 52 N12 1s 0.0200 0.0068 0.0018 -0.0047 0.0096 -0.0232 0.0812 -0.0482 -0.0120 0.0180 53 N12 2px 0.0196 -0.2182 0.0677 -0.1695 0.1431 0.0190 -0.0234 0.0054 0.0110 -0.0889 54 N12 2px -0.0035 -0.6905 -0.0437 -0.6091 0.6379 0.0725 -0.4219 0.3819 -0.0581 -1.4127 55 N12 2py -0.2463 0.1027 0.0915 0.2227 0.0624 -0.0328 0.0416 0.0141 -0.0065 0.0052 56 N12 2py -0.7566 0.3110 0.1695 0.9668 0.2713 -0.0631 -0.4126 0.4776 0.0309 -0.1777 57 N12 2pz 0.0957 -0.0212 -0.1521 -0.1027 -0.1747 0.0880 -0.0207 -0.0168 0.1052 0.0689 58 N12 2pz 0.2665 -0.0725 -0.2536 -0.4750 -0.8747 0.5028 -0.8509 0.2126 0.6782 0.8119 59 N3 2py -0.0717 -0.1742 0.0037 0.0218 0.1339 0.1066 0.0375 -0.0063 -0.0248 0.0790 60 N3 2py -0.1752 -0.5219 0.1654 0.0620 0.4929 0.4967 0.1393 -0.1266 0.0121 1.1364 61 N45 1s 0.0200 0.0013 0.0518 0.0296 -0.0166 0.0695 -0.0010 0.0224 0.0190 0.0001 62 N45 2px 0.0039 0.0766 -0.0264 -0.0439 0.0970 0.0330 -0.0892 -0.0882 -0.0211 0.0298 63 N45 2px -0.2345 0.2586 0.0102 -0.4339 0.1594 -0.0205 -0.8753 -1.0322 -0.4157 0.4841 64 N45 2py 0.0415 -0.0273 0.0652 -0.0038 -0.0342 -0.0726 0.0201 0.0115 0.0064 0.0257 65 N45 2py -0.0221 -0.1284 0.1540 -0.2668 -0.0978 -0.7382 -0.0053 -0.0072 -0.0616 0.1669 66 N45 2pz 0.1003 0.0191 0.1941 -0.0096 -0.0067 -0.0021 -0.0346 0.0230 -0.0842 0.0011 67 N45 2pz 0.3972 0.0252 1.2676 0.0275 -0.5359 0.6495 -0.3876 -0.3148 -0.4339 0.2626 68 N6 2py 0.0153 0.0564 0.0347 -0.0725 0.0206 0.0269 0.0778 0.0755 0.0016 -0.0174 69 N6 2py 0.1533 0.2697 -0.0044 -0.2331 0.3056 0.0283 0.7227 0.8660 0.2699 -0.3485 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2676 0.3552 0.7105 0.7888 0.8501 0.9943 1.0869 1.1976 1.2136 1.2269 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0004 -0.0182 0.0042 -0.0163 0.0112 0.0021 0.0021 0.0047 0.0050 0.0002 2 FE1 2py 0.0032 -0.1334 0.0316 -0.1219 0.0836 0.0160 0.0161 0.0353 0.0380 0.0013 3 FE1 2py -0.0115 -0.1434 -0.0142 0.0714 -0.0309 -0.0101 -0.0065 -0.0167 -0.0313 -0.0016 4 FE1 2py 1.0138 2.2980 0.3412 -0.2688 -0.1461 0.1766 0.1352 -0.4247 0.1995 0.0226 5 FE1 2py -0.2417 1.1947 -0.3518 0.5384 -0.3472 -0.2253 0.0207 0.3947 -0.2317 -0.0252 6 FE1 3d2- -0.0507 0.0124 -0.0487 0.0052 -0.0691 -0.4354 0.2437 -0.1145 0.0800 0.0097 7 FE1 3d2- -0.0526 0.0184 0.1062 -0.1606 0.2244 0.9259 -0.5547 0.2217 -0.1636 -0.0196 8 FE1 3d2- 1.2765 -0.9158 0.2397 0.1573 -0.4030 -1.1827 0.6984 0.0977 -0.2606 -0.0454 9 FE1 3d1- -0.0239 0.0071 -0.0266 0.1953 0.0251 0.2765 -0.0899 -0.1922 0.1469 0.0216 10 FE1 3d1- -0.0049 0.0449 0.0958 -0.5760 0.0716 -0.5440 0.1549 0.4002 -0.3449 -0.0475 11 FE1 3d1- -0.5263 -2.2291 -0.4161 0.7603 -0.2866 0.7056 -0.3013 0.0486 0.2675 0.0448 12 FE1 4f3- 0.0002 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 -0.0015 -0.0016 -0.0008 0.0003 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 0.0010 0.0006 0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0125 -0.0190 -0.0033 0.0065 0.0067 0.0031 0.0053 0.0040 -0.0002 16 FE2 2py 0.1019 0.0936 -0.1439 -0.0251 0.0495 0.0513 0.0241 0.0410 0.0312 -0.0018 17 FE2 2py 0.0573 0.0614 0.0970 0.0173 -0.0371 -0.0299 -0.0411 -0.0429 -0.0190 0.0020 18 FE2 2py -0.6773 -2.0036 -0.4200 0.2026 0.0758 -0.0968 0.4409 -0.1296 0.1138 0.0183 19 FE2 2py -1.0752 -0.7454 0.6385 -0.1704 -0.3230 -0.1781 -0.2509 0.0690 -0.3432 -0.0197 20 FE2 3d2- -0.0407 0.0203 0.0263 -0.1717 -0.4057 0.2127 0.2341 0.0777 0.0401 0.0029 21 FE2 3d2- -0.0068 -0.0170 -0.2046 0.3544 1.0100 -0.4852 -0.5632 -0.2053 -0.0839 -0.0060 22 FE2 3d2- 1.0054 -0.0629 0.1301 -0.2018 -1.4949 0.3530 0.2053 0.4512 0.6061 0.0455 23 FE2 3d1- 0.0374 -0.0192 -0.2039 -0.1441 -0.2392 -0.1013 -0.3872 -0.1125 0.1067 0.0113 24 FE2 3d1- 0.0349 0.0549 0.6634 0.3699 0.4841 0.2021 0.9372 0.2756 -0.2830 -0.0312 25 FE2 3d1- -1.4934 -1.7894 -0.9969 -0.2590 -0.6696 0.1840 -0.2697 0.1283 0.6469 0.0596 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 -0.0002 0.0002 -0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 0.0016 0.0012 0.0025 0.0012 0.0033 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 -0.0004 0.0014 -0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0183 0.0030 -0.1444 -0.2408 0.1146 -0.0864 -0.4297 1.2589 -0.6445 -0.0759 30 H23 1s 1.0313 -0.3386 0.1635 0.3587 0.2674 0.5457 1.1874 -2.7558 1.6088 0.1874 31 O1 2py 0.0101 -0.0077 -0.0787 -0.1777 -0.0645 -0.0974 0.0459 -0.0020 -0.0368 0.0231 32 O1 2py -0.0375 -0.0216 0.0823 0.1808 0.0360 0.0752 -0.0797 -0.0202 -0.0142 -0.0448 33 O1 2py -0.1594 0.0225 -0.2045 -0.0986 0.9433 0.4707 -0.2025 -0.3004 0.1506 0.1805 34 O1 3d2- 0.0092 -0.0081 -0.0131 -0.0340 -0.0412 -0.0446 0.0094 0.0030 0.0084 0.0043 35 O1 3d1- 0.0045 0.0083 -0.0205 0.0051 -0.0298 0.0447 -0.0197 0.0028 0.0010 0.0162 36 O23 1s 0.1010 -0.0654 -0.0183 -0.0260 0.0095 -0.0513 -0.2149 0.1163 -0.0978 -0.0095 37 O23 1s -1.6350 0.9357 -0.2921 -0.3073 0.2128 0.0217 -0.0925 0.2879 -0.1820 -0.0140 38 O23 2px 0.0195 -0.0012 0.1169 0.2120 0.0782 0.1425 -0.0057 0.1471 -0.1182 0.0511 39 O23 2px 0.0687 0.0876 -0.0247 -0.0646 -0.0639 -0.0057 0.3490 -0.1668 0.2697 -0.0774 40 O23 2px 1.7398 -0.7706 0.2273 0.0890 -0.7910 -0.1926 0.7904 -0.6610 0.5253 0.3362 41 O23 2py 0.0625 -0.0400 0.0459 0.0156 -0.0035 0.0497 0.0907 0.2295 -0.2152 -0.0426 42 O23 2py 0.0426 0.0869 0.1178 0.2424 -0.0338 0.1408 0.4355 -0.3009 0.3561 0.0797 43 O23 2py 2.6874 -1.0783 0.0016 -0.0259 0.5394 0.6186 0.9683 -1.7892 1.2887 -0.0162 44 O23 2pz 0.1055 0.2417 -0.0860 0.0687 0.0249 -0.1761 -0.1476 -0.1403 0.0313 0.0070 45 O23 2pz 0.3176 0.8049 -0.0688 0.0312 -0.0620 -0.0362 -0.2509 -0.2253 0.2443 0.0262 46 O23 2pz 0.2875 1.0156 -0.7473 0.2815 -0.7755 0.9645 -0.2151 0.3424 0.4022 0.0381 47 O23 3d2- -0.0050 0.0054 -0.0370 -0.0655 -0.0111 -0.0512 -0.0732 0.1695 -0.0669 -0.0140 48 O23 3d1- -0.0037 -0.0063 0.0263 -0.0155 -0.0127 0.0615 0.0689 0.0758 -0.0421 -0.0211 49 O23 3d0 0.0140 -0.0073 0.0070 0.0233 0.0430 0.0377 -0.0252 -0.0971 0.0576 0.0062 50 O23 3d1+ -0.0070 -0.0132 0.0387 -0.0147 0.0268 -0.0158 0.0623 0.0411 -0.0292 0.0239 51 O23 3d2+ 0.0134 -0.0110 0.0066 -0.0012 -0.0404 -0.0212 0.0528 -0.0941 0.0477 -0.0008 52 N12 1s -0.0346 0.0867 0.0355 -0.1340 0.0741 0.0188 -0.0070 -0.0271 0.0202 0.0021 53 N12 2px -0.0556 0.0323 -0.1234 0.4409 -0.2347 0.0640 -0.0835 0.2424 0.0799 -0.2581 54 N12 2px -0.2814 0.0246 0.1021 -0.4722 0.2517 0.3770 -0.1542 -0.2424 0.1035 0.1582 55 N12 2py -0.0148 0.0674 -0.1480 0.5292 -0.3343 -0.0541 -0.0081 0.2359 -0.2057 0.1164 56 N12 2py 0.4550 -0.1428 0.3895 -1.1417 0.4481 0.2313 -0.0671 -0.1648 0.1619 -0.0613 57 N12 2pz -0.0759 0.1048 -0.1875 0.4941 -0.2347 -0.1915 0.0458 0.0822 -0.2438 -0.0107 58 N12 2pz 0.4738 0.5744 0.3784 -0.9570 0.4711 -0.0261 0.0400 -0.1966 0.1211 -0.0030 59 N3 2py 0.0403 0.0127 0.0332 -0.1146 0.0376 -0.0755 0.0615 -0.0873 -0.1322 -0.1246 60 N3 2py 0.4744 -0.0722 0.1089 -0.1658 0.0088 -0.2145 0.1047 0.1207 -0.0338 0.0431 61 N45 1s -0.0878 -0.0464 -0.1435 -0.0197 0.0469 0.0244 0.0286 0.0018 0.0183 0.0003 62 N45 2px -0.0531 0.0249 0.4792 0.0933 -0.0646 -0.2058 -0.2407 0.3674 0.5572 0.9903 63 N45 2px 0.1020 0.1779 -0.5052 0.0471 0.5515 -0.0331 0.1009 -0.4580 -0.5039 -0.7634 64 N45 2py -0.0597 -0.0406 0.5608 0.0789 -0.2021 -0.2571 -0.3216 0.0735 -0.0075 -0.5346 65 N45 2py 0.5206 -0.1384 -1.2475 -0.0891 0.4092 0.0363 0.0820 -0.1665 0.2059 0.4204 66 N45 2pz 0.1494 0.0199 -0.5360 -0.0001 0.2202 0.0634 0.3532 0.5258 0.5348 0.0532 67 N45 2pz 0.1294 0.5687 1.1241 0.1095 -0.1110 -0.1401 -0.1402 -0.3321 -0.7237 -0.0705 68 N6 2py 0.0111 -0.0323 -0.1314 -0.0392 -0.0444 0.0514 0.0390 -0.2361 -0.5975 0.5295 69 N6 2py 0.1627 -0.2022 -0.1851 -0.0847 -0.2725 0.0469 -0.0416 0.2800 0.6206 -0.3893 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2587 1.2663 1.2903 1.3007 1.3143 1.3217 1.3380 1.4187 1.4622 2.2001 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0017 -0.0003 -0.0076 -0.0038 0.0011 0.0064 0.0055 -0.0381 0.0105 -0.0432 2 FE1 2py 0.0131 -0.0023 -0.0582 -0.0288 0.0083 0.0489 0.0420 -0.2932 0.0803 -0.3424 3 FE1 2py -0.0035 0.0024 0.0597 0.0441 -0.0117 -0.0649 -0.0195 0.2560 -0.0256 0.4227 4 FE1 2py -0.0996 -0.0091 -0.1922 -0.1767 0.0391 0.3392 -0.1073 -0.7296 -1.0446 -0.9953 5 FE1 2py 0.0594 0.0277 0.0995 -0.3137 0.1061 -0.2433 -0.1765 -0.0759 0.1655 -0.2851 6 FE1 3d2- -0.0526 -0.0077 -0.2555 -0.1061 0.0304 -0.0668 0.0785 -0.0009 -0.0284 -0.0228 7 FE1 3d2- 0.0909 0.0174 0.6309 0.3127 -0.0914 0.1248 -0.1813 0.2488 0.1403 0.1097 8 FE1 3d2- 0.3366 -0.0622 -1.0098 0.2584 -0.1676 0.3987 0.3826 -0.2732 0.4387 0.1723 9 FE1 3d1- -0.1883 -0.0073 -0.2239 -0.2715 0.1032 0.0723 0.1119 -0.0193 0.0488 -0.0551 10 FE1 3d1- 0.3990 0.0176 0.5382 0.6902 -0.2559 -0.2976 -0.2437 0.4005 -0.0370 0.2499 11 FE1 3d1- -0.3471 0.0270 0.4603 -0.5437 0.3046 -0.2037 0.1918 0.1125 0.6573 0.2716 12 FE1 4f3- -0.0002 0.0095 0.0002 -0.0006 -0.0014 0.0002 0.0007 0.0001 0.0003 -0.0005 13 FE1 4f2- 0.0005 -0.0002 0.0044 0.0011 0.0001 0.0047 -0.0016 0.0128 0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 -0.0040 -0.0032 0.0116 -0.0057 0.0103 15 FE2 2py 0.0009 0.0001 -0.0092 -0.0004 -0.0002 0.0058 0.0094 -0.0428 0.0125 0.1236 16 FE2 2py 0.0072 0.0009 -0.0710 -0.0033 -0.0015 0.0450 0.0727 -0.3343 0.0981 0.9971 17 FE2 2py 0.0018 0.0000 0.0616 -0.0087 0.0054 -0.0626 -0.0736 0.3194 -0.1576 -1.2559 18 FE2 2py 0.0049 -0.0129 0.0957 0.1363 -0.0431 0.1887 0.0978 -0.2191 1.2972 1.3039 19 FE2 2py -0.3065 0.0007 -0.2702 0.0385 -0.0206 -0.1428 0.1234 -0.1782 -0.0698 0.4025 20 FE2 3d2- -0.0195 0.0007 -0.0142 -0.0370 0.0219 -0.0502 0.0521 -0.0081 0.0440 0.0501 21 FE2 3d2- 0.0783 -0.0012 0.0678 0.0961 -0.0613 0.1116 -0.2005 0.1646 -0.2713 -0.1220 22 FE2 3d2- -0.0814 -0.0091 0.1663 -0.5977 0.3187 0.3085 0.3561 -0.4119 -0.1314 -0.5040 23 FE2 3d1- -0.0213 0.0016 0.0368 -0.0051 0.0032 -0.0664 -0.0232 0.0455 -0.0253 -0.0099 24 FE2 3d1- 0.0285 -0.0061 -0.1351 0.0441 -0.0209 0.2587 0.1220 -0.3389 0.3042 0.0309 25 FE2 3d1- -0.1608 0.0031 0.4603 -0.2063 0.1446 0.0753 0.0858 0.1518 0.6597 0.4065 26 FE2 4f3- -0.0004 0.0086 0.0000 0.0003 0.0008 0.0002 0.0001 0.0003 0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 -0.0061 0.0032 -0.0089 0.0162 0.0112 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 -0.0046 -0.0011 0.0139 -0.0058 -0.0031 29 H23 1s -0.0832 0.0059 -0.6710 -0.6095 0.2350 0.0111 0.4384 -0.3774 0.1566 -0.1657 30 H23 1s -0.0340 -0.0308 1.1290 1.1799 -0.5146 0.6714 -0.9278 -1.2780 0.2165 -0.4387 31 O1 2py -0.0004 -0.5993 0.0337 -0.0914 -0.0728 0.7512 -0.0239 0.1697 0.0092 0.0026 32 O1 2py 0.0056 0.8077 0.0072 0.1156 0.0939 -1.1969 0.0357 -0.1766 -0.0463 -0.0038 33 O1 2py -0.1042 -0.5631 0.3115 0.2842 -0.0145 0.2563 -0.4180 0.5335 -0.1537 0.0073 34 O1 3d2- 0.0135 0.0115 0.0055 0.0274 -0.0003 -0.0721 -0.0055 0.0013 -0.0131 -0.1705 35 O1 3d1- -0.0043 0.0026 0.0135 -0.0136 -0.0070 0.0086 0.0000 -0.0021 -0.0222 -0.3528 36 O23 1s 0.0397 0.0140 0.0825 0.0428 -0.0127 -0.1974 -0.0395 0.1118 -0.0041 0.3878 37 O23 1s -0.1908 0.0132 -0.2577 -0.2689 0.0825 -0.1182 -0.0158 0.3328 -0.0762 0.8089 38 O23 2px -0.0905 -0.9753 -0.0605 -0.1912 -0.0891 -0.8249 0.0719 0.4601 -0.1582 0.1181 39 O23 2px -0.0219 1.2805 -0.2759 0.0070 0.1670 1.4916 0.0461 -1.1567 0.3961 -0.3177 40 O23 2px 0.1452 -1.0061 0.0272 0.2345 0.1513 0.0901 0.0799 -0.6269 0.1653 -0.2066 41 O23 2py -0.1380 0.5604 -0.2098 -0.2474 0.2025 0.1869 0.0236 1.1647 -0.2575 0.2068 42 O23 2py -0.0490 -0.7626 -0.2422 -0.0782 -0.1178 0.0435 0.2094 -2.3988 0.6009 -0.5514 43 O23 2py 0.0189 0.5138 0.6533 0.7308 -0.4460 0.7374 -0.5560 0.0378 -0.0610 -0.3615 44 O23 2pz -0.1536 -0.0040 -0.0571 0.1612 -0.0443 -0.0791 0.2419 0.3736 1.3427 0.0213 45 O23 2pz 0.0779 -0.0014 -0.2609 -0.6540 0.1991 0.1349 -0.3815 -0.6961 -2.6148 -0.5036 46 O23 2pz -0.6646 0.0368 0.9225 -0.0523 0.2101 -0.1135 0.5191 0.2964 0.7336 -1.1886 47 O23 3d2- 0.0139 -0.0088 -0.0655 -0.0416 0.0042 -0.0093 0.0458 -0.1068 0.0228 -0.0717 48 O23 3d1- 0.0374 -0.0001 0.0803 0.0680 -0.0090 0.0044 -0.0155 0.0300 0.1684 -0.5034 49 O23 3d0 0.0123 -0.0016 0.0848 0.0720 -0.0297 0.0360 -0.0634 0.0873 -0.0323 0.1914 50 O23 3d1+ 0.0282 0.0033 0.0349 0.0395 -0.0376 -0.0072 -0.0017 0.0198 0.1208 0.0928 51 O23 3d2+ 0.0065 -0.0152 0.0490 0.0422 -0.0326 -0.0793 -0.0278 0.0628 -0.0289 -0.1544 52 N12 1s -0.0111 -0.0002 -0.0079 0.0155 -0.0051 -0.0196 0.0087 0.0191 -0.0147 0.0021 53 N12 2px 0.1965 -0.1996 -0.4805 0.8739 0.5936 0.1193 -0.1324 0.0339 -0.0635 -0.0199 54 N12 2px -0.1981 0.2186 0.7016 -0.6404 -0.4420 -0.2897 0.0016 0.0128 -0.2077 0.0060 55 N12 2py 0.1441 0.1084 -0.0237 -0.2958 -0.6205 0.0497 -0.7707 -0.0550 0.1693 0.0104 56 N12 2py -0.0428 -0.1095 0.2215 0.5696 0.3796 -0.1193 0.6927 0.2114 -0.2674 -0.0023 57 N12 2pz 0.0077 0.0232 0.8379 -0.1269 0.2782 0.0768 0.7083 -0.0589 -0.0845 -0.0014 58 N12 2pz 0.1332 -0.0324 -0.6986 0.4222 -0.3697 0.1732 -0.6616 0.0317 -0.2566 -0.0662 59 N3 2py -0.0948 -0.0716 0.2350 -0.2973 0.6686 -0.0796 -0.5298 -0.0717 0.1600 0.0226 60 N3 2py 0.1441 0.0668 -0.3677 0.3724 -0.5698 0.1918 0.5423 0.1083 0.0288 -0.0070 61 N45 1s 0.0131 0.0007 0.0131 0.0035 -0.0019 -0.0154 -0.0097 0.0202 0.0029 -0.0015 62 N45 2px 0.0435 0.0068 0.0917 -0.0201 0.2617 0.0756 -0.0571 0.0219 0.0237 0.0448 63 N45 2px 0.0548 0.0572 -0.0923 0.2321 -0.3530 -0.2432 -0.0496 0.1337 0.1027 0.1383 64 N45 2py -0.8561 -0.0019 0.0901 0.1544 -0.2068 0.0867 -0.0614 -0.1038 -0.0826 0.0636 65 N45 2py 0.8960 -0.0338 0.0088 -0.1515 0.1927 -0.1536 -0.0390 0.2783 0.0401 -0.0761 66 N45 2pz -0.7673 0.0077 0.2500 0.1691 -0.0638 -0.0283 -0.1540 0.0179 -0.0300 -0.0606 67 N45 2pz 0.5893 -0.0025 -0.4795 -0.1072 0.0167 -0.1284 0.1611 -0.1456 -0.2802 -0.0688 68 N6 2py -0.4064 0.0071 -0.1008 0.2744 0.0339 -0.0061 -0.0333 -0.0762 -0.0580 -0.0057 69 N6 2py 0.3516 0.0253 0.1400 -0.4394 0.0581 0.1215 0.0760 0.0305 -0.0744 -0.1609 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2402 2.2450 2.2781 2.3169 2.4348 2.5582 2.6753 2.7315 3.0826 4.9384 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0015 -0.0088 0.0007 0.0845 0.0297 -0.0867 0.0363 -0.0796 -0.0288 0.0013 2 FE1 2py 0.0121 -0.0689 0.0059 0.6734 0.2379 -0.6984 0.2949 -0.6472 -0.2384 0.0116 3 FE1 2py -0.0131 0.0787 -0.0067 -0.8281 -0.3171 0.9264 -0.3527 0.7703 0.2154 -0.0173 4 FE1 2py -0.0706 0.1889 -0.0125 0.6950 0.8258 -1.1861 0.2980 0.1587 0.8506 -0.0029 5 FE1 2py -0.0162 0.0433 -0.0016 0.2097 0.1711 -0.2882 0.1366 0.0215 0.1095 0.0120 6 FE1 3d2- -0.0047 0.0089 0.0021 0.1020 -0.0097 0.0159 -0.0309 0.0784 0.0363 -0.0002 7 FE1 3d2- 0.0255 -0.0647 -0.0038 -0.2752 -0.0252 -0.0201 0.0784 -0.3636 -0.2576 0.0044 8 FE1 3d2- 0.0413 -0.1198 -0.0041 -0.3945 -0.0016 0.2764 -0.0650 0.1960 -0.2695 -0.0001 9 FE1 3d1- 0.0118 -0.0371 -0.0011 -0.0133 0.0360 -0.0670 -0.0443 0.0695 0.1220 0.0021 10 FE1 3d1- -0.0110 0.0365 0.0051 0.0100 -0.1713 0.1747 0.0955 -0.4128 -0.5946 0.0050 11 FE1 3d1- 0.0786 -0.2468 0.0100 -0.0879 -0.3734 0.5751 -0.2706 -0.0160 -0.2688 -0.0071 12 FE1 4f3- -0.0060 -0.0020 0.0061 -0.0001 0.0002 0.0001 -0.0002 -0.0001 -0.0004 0.0002 13 FE1 4f2- 0.0034 -0.0102 0.0000 -0.0172 -0.0053 0.0070 0.0052 -0.0309 -0.0611 0.0075 14 FE1 4f1- 0.0017 -0.0054 0.0003 0.0019 -0.0078 0.0032 0.0002 -0.0140 -0.0388 0.0091 15 FE2 2py 0.0074 -0.0228 0.0030 0.0223 -0.0768 -0.0392 -0.0208 -0.0065 -0.0089 0.0001 16 FE2 2py 0.0599 -0.1835 0.0243 0.1813 -0.6259 -0.3222 -0.1724 -0.0524 -0.0759 0.0010 17 FE2 2py -0.0731 0.2229 -0.0309 -0.2167 0.8244 0.3753 0.1499 0.0988 0.0379 -0.0017 18 FE2 2py 0.0300 -0.0670 0.0263 -0.2314 -1.0435 0.4204 0.5586 -0.0584 0.5185 -0.0044 19 FE2 2py 0.0043 -0.0046 0.0068 -0.0746 -0.2584 0.0548 0.1455 0.0561 0.0946 -0.0006 20 FE2 3d2- -0.0028 0.0071 0.0005 0.0215 0.0530 0.0577 0.0624 -0.0128 0.0172 0.0012 21 FE2 3d2- 0.0162 -0.0483 -0.0006 -0.0260 -0.1427 -0.2419 -0.2862 0.0146 -0.1344 -0.0044 22 FE2 3d2- 0.0247 -0.0837 -0.0080 -0.0921 0.0781 0.1048 -0.0568 0.1331 -0.2070 -0.0099 23 FE2 3d1- -0.0090 0.0252 -0.0002 0.0419 0.0286 -0.0741 -0.0998 0.0468 -0.0827 0.0009 24 FE2 3d1- 0.0109 -0.0224 -0.0009 -0.1738 -0.0451 0.3561 0.4500 -0.0765 0.3897 -0.0067 25 FE2 3d1- -0.0237 0.0894 0.0100 -0.1260 -0.6452 0.0671 0.1934 0.0463 0.1735 -0.0060 26 FE2 4f3- -0.0047 -0.0014 -0.0039 0.0003 -0.0001 -0.0003 0.0002 0.0000 0.0002 -0.0200 27 FE2 4f2- -0.0032 0.0101 0.0000 -0.0013 0.0036 0.0214 0.0368 -0.0032 0.0493 -0.5698 28 FE2 4f1- 0.0018 -0.0063 0.0001 0.0086 0.0038 -0.0173 -0.0223 -0.0042 -0.0376 -0.8214 29 H23 1s -0.0058 0.0287 -0.0055 -0.2135 0.0638 0.0526 0.7245 0.9890 -0.6777 -0.0103 30 H23 1s 0.1061 -0.3364 -0.0152 -0.4900 0.2358 0.6343 -0.6648 -0.1226 -0.1718 -0.0563 31 O1 2py 0.0073 0.0132 -0.0011 -0.0422 -0.0314 -0.0587 0.0452 -0.0035 0.0815 -0.0098 32 O1 2py 0.0136 -0.0508 0.0038 0.1065 0.0827 0.1897 -0.1651 -0.0075 -0.2836 0.0198 33 O1 2py -0.1409 0.0590 0.0086 0.0122 0.0519 0.1042 -0.1972 -0.1515 -0.0336 -0.0061 34 O1 3d2- 0.7041 -0.2898 -0.0360 -0.3975 -0.1839 -0.3349 0.2066 -0.0217 0.2685 -0.0043 35 O1 3d1- 0.0248 0.0259 0.5856 0.2353 -0.6536 0.2570 0.0589 -0.0291 -0.0130 -0.0046 36 O23 1s -0.3784 1.2029 0.0052 0.5446 -0.1382 -0.5398 1.1529 0.2516 2.4616 0.0089 37 O23 1s -0.5544 1.7587 0.0198 1.1844 -0.4011 -1.4738 2.0907 0.2333 4.3816 0.0292 38 O23 2px 0.0366 -0.0653 0.0050 0.1710 -0.0415 -0.1007 -0.1102 -0.1663 -0.1461 0.0184 39 O23 2px -0.0339 0.1290 -0.0097 -0.4135 0.1070 0.1598 0.5222 0.6639 0.5491 -0.0469 40 O23 2px -0.1249 -0.2789 0.0105 -0.2729 0.0744 0.3042 -0.2573 0.0470 -0.2585 -0.0152 41 O23 2py 0.0215 -0.1064 0.0091 0.2117 -0.1326 -0.2931 -0.1016 -0.2956 -0.0921 0.0132 42 O23 2py -0.0354 0.1259 -0.0219 -0.5060 0.3427 0.6578 0.5786 1.1369 0.3882 -0.0433 43 O23 2py 0.1716 -0.1606 -0.0250 -0.4277 0.2564 0.7318 -0.8525 -0.2243 -0.5253 -0.0391 44 O23 2pz 0.0056 -0.0155 0.0007 -0.0468 -0.0365 0.1500 0.1795 -0.1748 -0.0562 0.0176 45 O23 2pz -0.0282 0.0681 -0.0087 0.3233 0.3892 -0.6972 -0.6021 0.6042 0.2656 -0.0361 46 O23 2pz -0.0182 0.0307 -0.0105 0.4709 0.4836 -0.3913 -0.0195 -0.1162 -0.0325 0.0085 47 O23 3d2- -0.3481 -0.8270 0.0381 0.0453 0.1218 0.2872 -0.4660 -0.5438 0.9154 -0.0006 48 O23 3d1- -0.0299 -0.0331 -0.5700 0.4452 -0.3393 -0.4344 -0.7359 0.7201 0.1705 -0.0063 49 O23 3d0 0.2093 -0.7051 0.0216 0.6579 0.2842 0.3193 0.6420 0.7151 -0.0617 0.0038 50 O23 3d1+ 0.0553 0.0041 0.9906 -0.0541 0.5836 -0.5515 -0.4949 0.4479 0.1131 0.0015 51 O23 3d2+ -0.8960 -0.4537 0.0485 -0.5161 -0.2913 -0.5568 0.5109 0.2874 -0.2169 -0.0043 52 N12 1s 0.0004 -0.0012 0.0000 -0.0012 0.0004 -0.0011 0.0012 -0.0048 -0.0117 -0.0102 53 N12 2px -0.0122 -0.0031 0.0341 0.0149 0.0280 -0.0400 0.0187 -0.0366 -0.0302 -0.0005 54 N12 2px 0.0293 0.0268 -0.0600 0.1629 -0.0585 -0.0425 0.0232 -0.0623 0.0924 -0.0020 55 N12 2py 0.0137 -0.0211 -0.0193 0.0314 0.0226 -0.0506 0.0380 -0.0717 -0.0472 -0.0012 56 N12 2py -0.0322 0.0345 0.0348 -0.0898 -0.0350 0.0745 -0.0051 -0.0613 -0.1168 0.0014 57 N12 2pz 0.0097 -0.0328 0.0006 0.0399 0.0335 -0.0443 0.0282 -0.0536 -0.0400 -0.0024 58 N12 2pz -0.0435 0.1416 -0.0055 -0.0562 0.1115 -0.2182 0.1031 -0.0051 0.1417 0.0044 59 N3 2py -0.0031 -0.0138 0.0208 0.0011 -0.0132 0.0096 0.0030 -0.0041 0.0027 -0.0001 60 N3 2py 0.0210 0.0124 -0.0412 -0.1821 0.0344 0.0735 -0.0234 0.0230 -0.1392 0.0023 61 N45 1s 0.0008 -0.0024 0.0001 0.0018 -0.0019 -0.0028 -0.0039 0.0008 -0.0099 -0.0105 62 N45 2px -0.0104 -0.0161 -0.0238 0.0001 -0.0546 -0.0170 -0.0237 0.0051 -0.0219 0.0022 63 N45 2px 0.0346 0.0259 0.0482 0.0865 0.0564 -0.0676 0.0115 -0.0510 0.0664 -0.0009 64 N45 2py 0.0177 -0.0275 0.0169 0.0314 -0.0630 -0.0529 -0.0373 0.0064 -0.0240 -0.0003 65 N45 2py -0.0339 0.0265 -0.0292 -0.0412 0.0257 -0.0294 -0.1170 0.0250 -0.0976 0.0008 66 N45 2pz -0.0129 0.0414 -0.0023 -0.0286 0.0489 0.0329 0.0359 -0.0080 0.0314 0.0043 67 N45 2pz 0.0252 -0.0856 -0.0018 0.0705 0.2549 0.0009 -0.0800 0.0042 -0.1091 -0.0068 68 N6 2py -0.0067 -0.0080 -0.0144 0.0154 0.0146 -0.0111 0.0020 -0.0011 0.0071 -0.0022 69 N6 2py 0.0214 0.0131 0.0228 -0.0942 -0.0327 0.0425 -0.0691 0.0563 -0.1067 0.0013 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9398 4.9834 5.2170 5.2287 5.2924 5.5735 5.6652 40.0939 40.4657 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 0.0000 0.0018 0.0010 0.0031 0.0458 1.2428 2 FE1 2py 0.0003 0.0303 -0.0001 0.0005 0.0177 0.0093 0.0300 0.0272 0.7957 3 FE1 2py -0.0005 -0.0455 0.0001 -0.0075 -0.0111 -0.0217 -0.0432 -0.0080 -0.4212 4 FE1 2py 0.0026 0.0396 0.0005 -0.0067 -0.3029 0.3164 0.0462 -0.1262 0.2341 5 FE1 2py 0.0040 -0.0082 -0.0038 0.0013 -0.0127 0.1596 -0.1565 -0.0355 0.0609 6 FE1 3d2- -0.0001 -0.0015 0.0000 0.0019 -0.0148 0.0055 0.0065 -0.0004 -0.0013 7 FE1 3d2- 0.0003 0.0215 -0.0006 -0.0034 0.0880 -0.0280 -0.0603 0.0073 0.0110 8 FE1 3d2- -0.0040 -0.0331 0.0048 -0.0160 0.0332 0.0760 0.3509 0.0246 -0.0609 9 FE1 3d1- 0.0001 -0.0030 0.0000 -0.0029 -0.0248 0.0048 0.0100 -0.0033 -0.0015 10 FE1 3d1- -0.0005 0.0390 -0.0002 0.0130 0.1411 -0.0250 -0.0893 0.0249 0.0158 11 FE1 3d1- 0.0019 -0.0269 -0.0021 0.0088 0.1085 -0.2987 0.4328 0.0547 -0.0881 12 FE1 4f3- 0.0076 0.0002 1.0000 0.0122 0.0010 0.0006 -0.0043 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0640 -0.0051 0.4791 -0.8735 0.0226 -0.0277 -0.0014 -0.0005 14 FE1 4f1- -0.0002 0.0671 0.0111 -0.8771 -0.4741 0.0275 -0.0014 -0.0017 -0.0004 15 FE2 2py 0.0000 0.0004 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0468 16 FE2 2py -0.0001 0.0043 0.0002 0.0106 0.0254 0.0211 0.0208 0.7953 -0.0321 17 FE2 2py 0.0002 0.0106 -0.0004 -0.0147 -0.0366 -0.0267 -0.0373 -0.4199 0.0232 18 FE2 2py -0.0014 -0.2601 0.0027 -0.0212 0.0105 -0.1081 0.2716 0.2365 -0.1329 19 FE2 2py -0.0035 -0.0084 0.0038 0.0105 -0.0111 -0.2131 0.0725 0.0605 -0.0398 20 FE2 3d2- 0.0001 -0.0113 -0.0001 -0.0013 -0.0036 0.0035 0.0072 -0.0008 -0.0003 21 FE2 3d2- -0.0002 0.0644 0.0002 0.0098 0.0294 -0.0425 -0.0474 0.0073 0.0057 22 FE2 3d2- 0.0045 0.0252 -0.0039 0.0012 -0.0171 0.2585 0.2281 -0.0557 0.0200 23 FE2 3d1- 0.0001 0.0211 -0.0001 0.0001 0.0068 -0.0068 -0.0070 0.0009 0.0032 24 FE2 3d1- -0.0005 -0.1114 0.0008 -0.0143 -0.0522 0.0701 0.0516 -0.0113 -0.0232 25 FE2 3d1- 0.0016 -0.1066 -0.0017 -0.0047 0.0140 -0.5320 0.0907 0.0921 -0.0626 26 FE2 4f3- -0.9998 0.0019 0.0078 0.0002 0.0002 0.0027 0.0007 0.0000 0.0000 27 FE2 4f2- 0.0131 0.8171 -0.0005 0.0209 0.0653 0.0230 0.0007 0.0001 0.0013 28 FE2 4f1- 0.0153 -0.5656 0.0005 -0.0198 -0.0586 -0.0089 0.0109 -0.0002 -0.0018 29 H23 1s 0.0005 -0.0166 0.0004 -0.0092 -0.0080 0.0450 0.0704 -0.0249 -0.0254 30 H23 1s -0.0011 -0.0698 -0.0004 -0.0687 -0.0955 0.0250 0.0255 -0.0571 -0.0536 31 O1 2py -0.0090 -0.0003 0.0110 -0.0096 0.0013 0.0063 0.0141 0.0005 -0.0002 32 O1 2py 0.0172 0.0206 -0.0221 0.0230 0.0225 -0.0174 -0.0388 -0.0052 -0.0037 33 O1 2py -0.0123 0.0375 0.0146 -0.0018 0.0425 -0.0904 -0.1600 -0.0242 -0.0173 34 O1 3d2- -0.0031 -0.0126 0.0052 -0.0072 -0.0146 0.0018 0.0028 0.0027 0.0024 35 O1 3d1- -0.0028 -0.0047 -0.0045 0.0047 0.0023 0.0038 -0.0050 0.0043 -0.0039 36 O23 1s 0.0001 -0.2626 0.0017 -0.0141 -0.3326 -0.0670 -0.1173 0.0000 -0.0051 37 O23 1s 0.0006 -0.4588 0.0034 -0.0126 -0.6180 -0.2141 -0.3768 0.0690 0.0680 38 O23 2px -0.0163 0.0403 0.0181 0.0229 0.0444 -0.0171 -0.0291 0.0142 0.0154 39 O23 2px 0.0317 -0.1612 -0.0350 -0.0654 -0.1990 0.0756 0.1223 -0.0426 -0.0471 40 O23 2px -0.0211 -0.0207 0.0256 -0.0205 -0.0156 0.1850 0.3146 -0.0184 -0.0227 41 O23 2py 0.0091 0.0694 -0.0111 0.0197 0.0795 -0.0172 -0.0221 0.0254 0.0264 42 O23 2py -0.0175 -0.2391 0.0227 -0.0659 -0.2998 0.0962 0.1344 -0.0842 -0.0891 43 O23 2py 0.0102 0.0434 -0.0155 -0.0388 0.0570 0.1420 0.2236 -0.0806 -0.0738 44 O23 2pz -0.0001 -0.0508 -0.0002 -0.0226 0.0407 -0.0199 0.0096 -0.0003 0.0029 45 O23 2pz 0.0002 0.1915 0.0008 0.0519 -0.1880 0.1148 -0.0497 -0.0532 0.0397 46 O23 2pz 0.0127 0.0102 -0.0127 -0.0120 -0.0010 0.1241 -0.0406 -0.1573 0.1592 47 O23 3d2- 0.0032 -0.0397 -0.0047 -0.0075 -0.0603 0.0099 0.0145 -0.0043 -0.0073 48 O23 3d1- 0.0036 0.0597 0.0040 0.0092 -0.0691 0.0047 0.0008 0.0026 -0.0099 49 O23 3d0 0.0000 -0.0278 0.0001 0.0071 -0.0246 0.0153 0.0241 -0.0036 -0.0050 50 O23 3d1+ -0.0051 0.0400 -0.0074 -0.0004 -0.0425 -0.0016 0.0063 -0.0034 -0.0012 51 O23 3d2+ 0.0059 0.0082 -0.0085 -0.0042 0.0180 -0.0037 -0.0051 0.0056 0.0069 52 N12 1s 0.0000 -0.0147 -0.0065 -0.0131 0.0440 0.3208 -1.4678 -0.0044 -0.0057 53 N12 2px 0.0002 0.0016 0.0047 0.0022 0.0076 0.0207 -0.0721 -0.0008 0.0057 54 N12 2px 0.0016 0.0120 -0.0175 0.0017 -0.0241 -0.0538 -0.0039 0.0029 0.0176 55 N12 2py -0.0001 -0.0006 -0.0031 0.0004 0.0172 0.0258 -0.1112 0.0012 0.0093 56 N12 2py -0.0003 0.0217 0.0096 -0.0014 0.0015 0.0163 -0.0399 -0.0083 -0.0039 57 N12 2pz 0.0004 0.0015 -0.0006 -0.0040 0.0116 0.0312 -0.0880 0.0008 0.0078 58 N12 2pz -0.0024 0.0130 0.0039 0.0051 -0.0594 0.0391 -0.0643 -0.0193 0.0274 59 N3 2py 0.0002 -0.0017 0.0028 -0.0017 0.0022 -0.0050 0.0068 0.0013 -0.0003 60 N3 2py -0.0006 0.0010 -0.0089 -0.0020 0.0207 0.0551 -0.0167 -0.0067 -0.0172 61 N45 1s -0.0039 0.0342 -0.0002 -0.0205 -0.0326 -1.4646 -0.3300 -0.0060 -0.0037 62 N45 2px -0.0053 0.0062 -0.0001 -0.0006 0.0016 -0.0749 -0.0115 0.0055 -0.0011 63 N45 2px 0.0164 -0.0187 -0.0002 -0.0023 0.0058 0.0280 -0.0569 0.0165 0.0040 64 N45 2py 0.0030 0.0160 0.0000 -0.0011 -0.0001 -0.1104 -0.0229 0.0093 0.0005 65 N45 2py -0.0100 -0.0109 0.0007 0.0015 0.0199 -0.0534 -0.0063 -0.0070 -0.0065 66 N45 2pz 0.0003 -0.0097 -0.0003 0.0020 -0.0013 0.0943 0.0099 -0.0076 -0.0003 67 N45 2pz -0.0032 0.0577 0.0021 0.0018 -0.0081 0.0765 -0.0125 -0.0286 0.0209 68 N6 2py -0.0030 0.0024 0.0000 -0.0001 -0.0014 0.0088 -0.0017 -0.0001 0.0012 69 N6 2py 0.0109 0.0117 -0.0019 0.0029 0.0050 -0.0481 0.0464 -0.0178 -0.0066 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1168 2.3335 0.4624 0.9243 1.8353 3.6692 0.0627 0.0314 0.0628 0.0313 2px 2.0931 2.2103 0.0000 0.0000 1.5410 3.6355 0.6093 0.3506 0.5690 1.1754 2pz 2.2705 2.4591 0.0000 0.0000 1.6571 3.2907 1.2643 1.5779 1.1581 0.5882 3d0 1.9564 1.0513 0.0000 0.0000 0.0018 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1113 1.2400 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0425 1.1059 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0933 2.1927 0.0000 0.0000 1.9134 3.2582 1.8364 -0.0148 1.7419 -0.0182 3d2- 1.0309 1.1052 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1227 1.2298 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8379 14.9282 0.4624 0.9243 6.9538 13.8674 3.7727 1.9450 3.5317 1.7766 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18183121 0.00000000 -4.05655782 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.18069738 0.00000000 -2.07234553 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.37112562 0.00000000 0.92895440 -214.36409599 0.00000000 -453.85640196 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.32499662 0.00000000 0.92887816 -30.32632441 0.00000000 3.07617969 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.73912336 0.00000000 1.39343160 119.74966780 0.00000000 -239.48879116 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.69992426 0.00000000 1.39331724 -16.70191594 0.00000000 33.40184021 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.77243413 0.00175610 -0.00014754 -0.00225997 -0.00801320 0.82690599 0.00011870 0.00137388 -0.00043248 0.77110543 -0.00033082 -0.00171264 0.00172773 -0.04960999 0.77117300 -0.04927604 -0.00145037 -0.00011933 -0.00009878 0.00062462 0.77219361 symmetry species 2 0.77216688 -0.00002268 0.77094762 -0.00017881 -0.04938338 0.77102751 0.04907899 0.00017259 0.00004744 0.77219336 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0007 -0.0003 0.0043 0.0092 0.0045 0.0092 0.0002 0.0001 0.0006 0.0003 2px 0.0012 0.0006 0.0000 0.0000 0.0068 0.0171 0.0038 -0.0010 0.0068 0.0140 2pz -0.0010 -0.0013 0.0000 0.0000 0.0218 0.0447 0.0055 0.0102 0.0126 0.0069 3d0 0.0094 0.8129 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6960 0.7726 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.7086 0.7913 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0008 0.0009 0.0000 0.0000 0.0091 0.0153 0.0100 0.0001 0.0200 0.0003 3d2- 0.7090 0.7924 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1- 0.6986 0.7738 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.8234 3.9429 0.0043 0.0092 0.0426 0.0872 0.0195 0.0094 0.0400 0.0215 Total electronic charge= 7.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.82 0.00 - Input processing : 0.80 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.02 0.00 2) Wave function optimization : 6466.41 1.00 - transformation section : 6353.82 0.98 . AO=>MO integral transformation : 2411.90 0.37 . Fock-matrix generation : 2284.33 0.35 - CI optimization : 60.37 0.01 . construct Hdiag : 0.07 0.00 . construct Hsel : 53.82 0.01 . Davidson diagonalization : 4.28 0.00 .. sigma vector generation : 3.61 0.00 .. HCSCE : 0.07 0.00 .. page_in/page_out : 0.08 0.00 . density matrix generation : 1.28 0.00 - orbital optimization : 52.18 0.01 3) Output section : 4.15 0.00 - Create/update the file RELAX : 0.01 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.14 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 6471.38 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 14.00 5507.91 16.00 6294.75 15 JOBIPH 819.90 46.00 625.98 171.00 3964.38 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 630.28 168.00 3921.75 63.00 1470.66 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 60513.0015491088.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 60787.0015504228.17 271.00 12024.52 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sat Dec 28 09:56:43 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link JOBMIX /work1/yannick/Fe72/molcas/Fe72.JobMix Making symbolic link PT2ORB /work1/yannick/Fe72/molcas/Fe72.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe72/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe72/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe72/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe72/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe72/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe72/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe72/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe72/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe72/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe72/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe72/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe72/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe72/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe72/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe72/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe72/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe72/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe72/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe72/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe72/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe72/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe72/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe72/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe72/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe72/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe72/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe72/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe72/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe72/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe72/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe72/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe72/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe72/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe72/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe72/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe72/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe72/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe72/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe72/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe72/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Existing file returncode --- Start Module: caspt2 at Sat Dec 28 09:56:43 CET 2002 Input File: yannick.temp_interpret.10349 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 09:56:43 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 08:21:15 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Number of configuration state fnc. 216 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33546467 Approximate needs (provisional guess only): Needed for POLY3: 375460 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8487 -4.5204 -3.2748 -3.2707 -2.9694 -2.9679 -1.5538 -1.5370 -0.9709 -0.9135 1 FE1 1s -0.0004 0.4298 -0.0006 0.0000 0.0003 -0.0014 0.0197 0.0027 -0.0316 -0.0016 2 FE1 1s -0.0007 0.7565 -0.0008 0.0000 0.0006 -0.0036 0.0413 0.0056 -0.0665 -0.0033 3 FE1 1s -0.0006 0.5148 -0.0024 -0.0002 0.0002 0.0020 0.0288 0.0041 -0.0540 -0.0027 4 FE1 1s 0.0024 0.0318 0.0078 -0.0009 0.0009 -0.0087 -0.0637 -0.0095 0.0495 -0.0022 5 FE1 1s -0.0065 -0.0221 0.0384 0.0044 -0.0011 0.0059 0.0146 0.0132 -0.0711 0.0015 6 FE1 1s 0.0000 0.0003 0.0043 0.0003 -0.0001 -0.0018 0.0042 0.0013 0.0069 0.0013 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1104 -0.0096 0.0007 -0.0048 -0.0004 0.0062 8 FE1 2px 0.0000 0.0006 0.0000 -0.0006 -0.7305 -0.0635 0.0047 -0.0336 -0.0026 0.0438 9 FE1 2px 0.0001 0.0002 0.0000 0.0001 -0.3953 -0.0337 0.0017 -0.0120 -0.0014 0.0192 10 FE1 2px -0.0003 -0.0002 0.0000 -0.0044 -0.0059 -0.0004 -0.0017 0.0158 0.0013 -0.0061 11 FE1 2px -0.0005 0.0003 0.0001 -0.0009 -0.0001 -0.0003 0.0015 -0.0038 -0.0002 -0.0064 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 0.0094 -0.1095 -0.0053 -0.0007 0.0075 0.0003 13 FE1 2pz -0.0002 -0.0024 -0.0050 -0.0002 0.0623 -0.7251 -0.0365 -0.0049 0.0530 0.0021 14 FE1 2pz -0.0001 -0.0006 -0.0030 0.0000 0.0350 -0.4000 -0.0151 -0.0019 0.0229 0.0005 15 FE1 2pz -0.0010 -0.0085 -0.0128 -0.0001 -0.0001 -0.0009 0.0130 0.0014 -0.0045 0.0033 16 FE1 2pz 0.0006 0.0038 -0.0114 -0.0009 0.0003 0.0026 -0.0079 -0.0038 0.0177 0.0004 17 FE1 3d0 0.0023 0.0313 -0.0003 0.0000 0.0037 -0.0167 0.0062 0.0047 0.0090 -0.0197 18 FE1 3d0 0.0011 0.0175 0.0034 0.0001 0.0019 -0.0076 0.0036 0.0021 0.0049 -0.0074 19 FE1 3d0 0.0019 0.0069 -0.0022 -0.0006 0.0013 -0.0089 0.0017 -0.0020 0.0117 -0.0015 20 FE1 3d1+ -0.0001 -0.0022 0.0000 -0.0001 -0.0005 0.0014 0.0013 -0.0140 -0.0014 0.0444 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0009 -0.0012 0.0009 0.0012 -0.0105 -0.0005 0.0197 22 FE1 3d1+ 0.0010 0.0003 -0.0006 0.0010 -0.0003 -0.0004 -0.0014 0.0023 0.0009 -0.0088 23 FE1 3d2+ 0.0001 0.0002 0.0000 0.0000 0.0006 -0.0002 -0.0012 0.0094 0.0008 -0.0162 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0004 0.0068 -0.0006 -0.0047 25 FE1 3d2+ 0.0012 -0.0004 -0.0008 -0.0030 -0.0007 0.0005 -0.0020 0.0035 0.0032 -0.0267 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0007 -0.0026 -0.0005 -0.0001 -0.0002 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0010 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0009 0.0000 0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0000 30 FE2 1s 0.4365 0.0003 0.0018 0.0001 0.0001 -0.0007 0.0204 0.0028 -0.0519 -0.0029 31 FE2 1s 0.7796 0.0003 0.0028 0.0002 0.0000 -0.0004 0.0440 0.0061 -0.1135 -0.0062 32 FE2 1s 0.5037 0.0010 0.0047 -0.0001 0.0006 -0.0045 0.0321 0.0044 -0.0935 -0.0063 33 FE2 1s 0.0069 -0.0046 -0.0090 0.0004 -0.0017 0.0135 -0.1043 -0.0141 0.2163 0.0159 34 FE2 1s 0.0023 0.0137 -0.0415 -0.0037 0.0012 -0.0054 0.0033 -0.0108 0.0045 -0.0040 35 FE2 1s 0.0007 0.0002 -0.0039 -0.0005 0.0001 0.0009 -0.0018 -0.0009 0.0087 -0.0004 36 FE2 2px 0.0000 0.0000 0.0039 -0.1127 0.0001 0.0000 0.0006 -0.0043 -0.0002 0.0062 37 FE2 2px 0.0001 0.0000 0.0257 -0.7493 0.0010 0.0001 0.0041 -0.0305 -0.0016 0.0449 38 FE2 2px 0.0000 0.0000 0.0131 -0.3817 0.0006 0.0000 0.0012 -0.0072 -0.0006 0.0097 39 FE2 2px -0.0001 0.0001 0.0006 0.0045 -0.0003 -0.0003 -0.0054 0.0309 0.0029 -0.0622 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 -0.0001 0.0000 0.0006 -0.0005 0.0001 0.0100 41 FE2 2pz -0.0003 0.0000 0.1125 0.0039 0.0001 -0.0012 0.0048 0.0006 -0.0064 -0.0001 42 FE2 2pz -0.0019 -0.0002 0.7478 0.0258 0.0007 -0.0082 0.0336 0.0045 -0.0461 -0.0010 43 FE2 2pz -0.0019 0.0001 0.3840 0.0132 0.0004 -0.0042 0.0103 0.0015 -0.0056 0.0004 44 FE2 2pz -0.0011 -0.0043 -0.0172 -0.0004 -0.0013 0.0108 -0.0428 -0.0069 0.0255 0.0014 45 FE2 2pz 0.0004 0.0024 -0.0117 -0.0012 0.0002 -0.0015 -0.0010 -0.0025 -0.0292 -0.0051 46 FE2 3d0 0.0009 0.0027 -0.0008 0.0001 0.0003 -0.0010 -0.0014 0.0001 0.0221 0.0003 47 FE2 3d0 0.0009 0.0007 -0.0025 -0.0003 -0.0004 0.0042 -0.0036 -0.0006 0.0194 0.0007 48 FE2 3d0 -0.0067 -0.0017 -0.0033 0.0036 -0.0004 0.0029 0.0025 0.0020 -0.0227 0.0060 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0027 0.0201 0.0036 -0.0883 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0020 -0.0005 -0.0001 -0.0021 0.0165 0.0024 -0.0522 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0030 0.0002 0.0000 -0.0019 0.0026 0.0023 -0.0389 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0007 0.0000 -0.0001 -0.0015 0.0128 0.0011 -0.0375 53 FE2 3d2+ 0.0001 0.0000 -0.0002 0.0005 -0.0002 -0.0001 -0.0012 0.0098 0.0003 -0.0211 54 FE2 3d2+ 0.0000 0.0002 0.0001 0.0014 -0.0006 -0.0001 -0.0006 0.0063 0.0043 -0.0254 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0006 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0004 0.0000 59 H1 1s 0.0003 0.0009 -0.0001 0.0002 0.0002 -0.0003 -0.0739 0.0843 -0.1301 0.1780 60 H1 1s -0.0001 -0.0003 0.0012 0.0011 0.0006 -0.0005 -0.0013 0.0095 -0.0504 0.0776 61 H23 1s 0.0004 0.0011 -0.0002 -0.0004 0.0000 -0.0003 -0.1105 -0.1091 -0.2344 -0.1948 62 H23 1s 0.0007 -0.0013 0.0026 -0.0012 -0.0002 -0.0012 -0.0021 -0.0094 -0.0858 -0.0832 63 O1 1s -0.0003 -0.0004 -0.0013 0.0018 0.0041 -0.0029 0.2961 -0.3232 -0.0077 0.0540 64 O1 1s 0.0001 -0.0021 0.0045 -0.0045 -0.0045 0.0020 -0.3472 0.3856 0.0169 -0.0888 65 O1 2px -0.0002 0.0005 -0.0020 0.0022 0.0036 -0.0029 -0.0155 0.0272 -0.2776 0.3836 66 O1 2px -0.0009 0.0022 -0.0033 0.0011 0.0021 -0.0028 -0.0044 0.0057 -0.2255 0.3202 67 O1 2px 0.0000 0.0030 -0.0006 -0.0007 0.0005 0.0004 -0.0224 0.0115 -0.0197 0.0573 68 O1 2pz -0.0003 0.0026 -0.0015 0.0023 -0.0030 0.0006 0.0029 -0.0023 -0.0281 0.0280 69 O1 2pz 0.0001 0.0015 -0.0022 0.0034 -0.0027 0.0004 0.0019 -0.0037 -0.0180 0.0183 70 O1 2pz 0.0025 0.0045 -0.0043 0.0020 0.0012 -0.0040 0.0009 0.0003 0.0302 0.0031 71 O1 3d0 0.0001 0.0000 -0.0002 -0.0004 -0.0004 -0.0003 0.0033 -0.0038 0.0063 -0.0093 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0008 -0.0004 0.0005 0.0019 -0.0018 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0075 0.0112 74 O23 1s -0.0005 -0.0016 -0.0025 -0.0018 -0.0031 -0.0065 0.4472 0.4238 -0.0060 -0.0543 75 O23 1s 0.0009 -0.0028 0.0081 0.0052 0.0043 0.0042 -0.5231 -0.5031 0.0241 0.0917 76 O23 2px 0.0003 0.0001 0.0018 0.0005 0.0004 0.0030 0.0088 0.0210 0.2536 0.1134 77 O23 2px 0.0008 -0.0015 0.0033 -0.0014 -0.0012 0.0022 0.0022 0.0045 0.2047 0.1015 78 O23 2px 0.0018 -0.0032 0.0007 -0.0036 0.0009 -0.0003 0.0139 0.0132 0.0217 0.0024 79 O23 2py 0.0004 0.0008 0.0032 0.0026 0.0030 0.0051 0.0182 0.0245 0.4293 0.4179 80 O23 2py 0.0017 -0.0020 0.0055 0.0016 0.0025 0.0036 0.0056 0.0055 0.3483 0.3445 81 O23 2py -0.0005 -0.0051 0.0024 0.0000 0.0001 -0.0011 0.0331 0.0158 0.0222 0.0653 82 O23 2pz -0.0004 0.0072 -0.0028 -0.0024 0.0034 0.0010 0.0056 0.0042 -0.0585 -0.0327 83 O23 2pz -0.0001 0.0049 -0.0039 -0.0042 0.0033 0.0003 0.0045 0.0061 -0.0402 -0.0226 84 O23 2pz 0.0072 0.0090 -0.0109 -0.0056 0.0003 -0.0079 0.0015 -0.0090 0.0619 -0.0022 85 O23 3d2- 0.0004 0.0005 0.0011 0.0000 -0.0001 0.0013 -0.0157 -0.0143 -0.0112 -0.0115 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0014 0.0013 0.0016 0.0007 0.0006 -0.0033 -0.0021 87 O23 3d0 0.0001 0.0000 -0.0004 0.0004 0.0005 -0.0006 0.0050 0.0049 0.0111 0.0102 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0001 0.0009 0.0001 0.0001 -0.0020 -0.0007 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0010 -0.0008 0.0090 0.0090 0.0071 0.0040 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0010 -0.0016 -0.0017 -0.0005 0.0065 0.0016 91 N12 2px 0.0000 0.0001 0.0000 0.0000 0.0006 0.0014 0.0026 0.0009 -0.0136 -0.0038 92 N12 2px -0.0001 0.0002 -0.0009 0.0004 0.0021 0.0008 0.0040 -0.0070 -0.0092 0.0090 93 N12 2py 0.0000 0.0002 0.0000 0.0000 0.0013 0.0024 0.0047 0.0005 -0.0238 -0.0063 94 N12 2py 0.0010 0.0007 -0.0022 -0.0010 0.0010 0.0008 0.0033 0.0023 -0.0117 -0.0121 95 N12 2pz 0.0000 0.0011 0.0000 0.0000 0.0012 0.0013 0.0045 0.0006 -0.0205 -0.0050 96 N12 2pz -0.0001 -0.0013 0.0010 -0.0003 0.0009 0.0045 0.0022 0.0003 -0.0197 -0.0026 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0010 -0.0001 0.0031 -0.0002 98 N3 2px 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0008 -0.0017 -0.0003 0.0075 -0.0009 99 N3 2px -0.0001 -0.0024 0.0010 -0.0003 -0.0004 0.0018 -0.0004 -0.0007 -0.0003 -0.0005 100 N3 2pz 0.0001 0.0011 0.0000 0.0000 -0.0013 0.0003 0.0033 0.0008 -0.0144 0.0012 101 N3 2pz 0.0002 -0.0008 0.0003 0.0003 -0.0032 0.0020 0.0034 0.0018 -0.0156 -0.0010 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0020 -0.0007 0.0241 0.0107 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0031 0.0014 -0.0571 -0.0262 104 N45 2px -0.0023 -0.0005 0.0026 0.0019 0.0005 0.0005 0.0041 -0.0061 -0.0471 -0.0262 105 N45 2py 0.0001 -0.0007 0.0021 0.0014 -0.0001 0.0002 0.0055 0.0013 -0.0986 -0.0450 106 N45 2py -0.0035 -0.0006 0.0039 0.0027 -0.0005 0.0007 0.0053 0.0046 -0.0748 -0.0401 107 N45 2pz 0.0000 0.0004 -0.0016 -0.0012 0.0000 -0.0002 -0.0051 -0.0012 0.0808 0.0362 108 N45 2pz -0.0011 0.0020 -0.0029 0.0003 0.0001 -0.0010 0.0058 -0.0002 0.0744 0.0454 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0011 0.0003 0.0127 -0.0074 110 N6 2px 0.0000 0.0004 -0.0013 0.0014 0.0000 -0.0001 -0.0033 0.0005 0.0602 -0.0356 111 N6 2px 0.0016 0.0004 -0.0019 0.0014 0.0001 -0.0005 -0.0030 -0.0015 0.0485 -0.0388 112 N6 2pz 0.0000 0.0002 -0.0009 0.0010 0.0000 -0.0001 -0.0026 0.0001 0.0426 -0.0245 113 N6 2pz -0.0001 0.0008 -0.0016 0.0022 0.0001 -0.0004 0.0012 0.0009 0.0401 -0.0276 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8956 -0.8312 -0.8113 -0.7877 -0.7693 -0.7447 -0.7153 -1.1360 -0.7502 -1.2064 1 FE1 1s -0.0322 -0.0037 -0.0436 -0.0023 -0.0009 0.0072 0.0062 0.0000 0.0274 -0.0005 2 FE1 1s -0.0707 -0.0069 -0.0828 -0.0046 -0.0020 0.0116 0.0101 -0.0001 0.0506 -0.0010 3 FE1 1s -0.0468 -0.0102 -0.1157 -0.0049 -0.0025 0.0236 0.0221 0.0005 0.0508 -0.0043 4 FE1 1s -0.0065 0.0221 0.0791 0.0037 0.0265 0.1764 0.0175 -0.0101 -0.1301 0.0159 5 FE1 1s 0.0532 -0.1640 -0.1026 0.0232 -0.0746 -0.4894 -0.0376 0.0521 0.1465 0.0336 6 FE1 1s -0.0677 -0.0104 0.0050 -0.0025 -0.0049 0.0413 0.0599 0.0021 -0.0074 0.0045 7 FE1 2px -0.0002 0.0019 -0.0014 0.0092 0.0035 0.0017 -0.0048 -0.0002 -0.0010 0.0006 8 FE1 2px -0.0015 0.0132 -0.0099 0.0655 0.0246 0.0118 -0.0339 -0.0012 -0.0073 0.0042 9 FE1 2px -0.0017 0.0105 -0.0092 0.0293 0.0166 0.0168 -0.0398 -0.0016 -0.0016 0.0014 10 FE1 2px 0.0058 -0.0404 0.0118 -0.0866 0.0246 0.0014 0.0047 0.0389 0.0094 -0.0036 11 FE1 2px 0.0080 0.0412 0.0381 -0.0422 -0.0955 -0.0868 0.1864 -0.0093 -0.0022 -0.0015 12 FE1 2pz 0.0029 0.0000 -0.0039 0.0000 0.0011 0.0083 0.0032 0.0000 0.0013 0.0000 13 FE1 2pz 0.0207 0.0001 -0.0277 -0.0001 0.0079 0.0591 0.0229 0.0001 0.0081 -0.0002 14 FE1 2pz -0.0033 -0.0017 -0.0364 -0.0013 0.0078 0.0674 0.0285 0.0003 0.0018 0.0012 15 FE1 2pz 0.1429 0.0020 0.0494 0.0027 -0.0355 -0.3181 -0.1122 0.0036 0.0782 -0.0226 16 FE1 2pz 0.0992 0.0455 0.1150 0.0067 0.0174 -0.0887 -0.1348 -0.0100 -0.0100 -0.0151 17 FE1 3d0 -0.0409 -0.0106 -0.0700 -0.0258 -0.0058 -0.0778 -0.0483 0.0014 -0.8153 0.0112 18 FE1 3d0 -0.0265 -0.0058 -0.0230 -0.0099 -0.0028 -0.0226 -0.0119 0.0007 -0.3323 0.0092 19 FE1 3d0 -0.1540 0.0344 0.0602 0.0030 0.0555 0.2096 -0.0211 -0.0100 -0.0992 0.0008 20 FE1 3d1+ 0.0033 0.0074 0.0066 0.0339 -0.0140 -0.0151 0.0455 0.0101 0.0738 0.0188 21 FE1 3d1+ 0.0016 0.0045 0.0083 0.0187 -0.0192 -0.0232 0.0578 0.0013 0.0278 0.0082 22 FE1 3d1+ -0.0044 0.0601 -0.0013 -0.0035 -0.1461 -0.0751 0.2219 -0.0444 -0.0107 -0.0023 23 FE1 3d2+ -0.0008 0.0051 -0.0032 -0.0377 0.0491 0.0009 -0.0214 0.0261 -0.0235 0.0046 24 FE1 3d2+ 0.0002 0.0020 -0.0037 -0.0191 0.0466 0.0069 -0.0327 0.0133 -0.0083 0.0021 25 FE1 3d2+ -0.0128 0.0876 -0.0327 -0.0245 -0.0279 0.0355 -0.0332 -0.0397 0.0094 -0.0061 26 FE1 4f0 0.0007 0.0001 0.0009 0.0000 -0.0002 0.0011 0.0013 0.0000 0.0006 0.0003 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0002 0.0000 0.0003 0.0000 -0.0003 0.0001 0.0001 28 FE1 4f2+ 0.0001 -0.0002 0.0003 0.0014 -0.0015 0.0003 -0.0013 0.0001 -0.0001 -0.0001 29 FE1 4f3+ 0.0007 0.0001 0.0006 0.0000 0.0002 0.0015 0.0007 0.0000 -0.0003 0.0001 30 FE2 1s 0.0513 0.0025 0.0040 0.0004 0.0019 0.0126 0.0049 -0.0004 -0.0008 0.0008 31 FE2 1s 0.1079 0.0048 0.0151 0.0015 0.0045 0.0260 0.0097 -0.0007 -0.0009 0.0014 32 FE2 1s 0.1111 0.0080 -0.0133 -0.0009 0.0030 0.0343 0.0148 -0.0021 -0.0111 0.0036 33 FE2 1s -0.1015 -0.0461 -0.1471 -0.0059 -0.0448 -0.2490 -0.0601 0.0136 0.0722 -0.0234 34 FE2 1s -0.0247 0.1758 0.1605 -0.0198 0.0877 0.4817 0.0148 -0.0505 -0.1352 -0.0342 35 FE2 1s 0.0392 0.0106 0.0259 0.0023 -0.0017 -0.0529 -0.0561 -0.0034 0.0088 -0.0036 36 FE2 2px -0.0002 0.0093 -0.0003 -0.0085 0.0000 0.0001 -0.0006 0.0018 0.0000 0.0005 37 FE2 2px -0.0018 0.0669 -0.0018 -0.0615 0.0001 0.0010 -0.0040 0.0135 0.0001 0.0033 38 FE2 2px -0.0013 0.0471 -0.0020 -0.0174 -0.0079 0.0045 -0.0077 -0.0096 -0.0001 -0.0013 39 FE2 2px 0.0022 -0.0829 -0.0003 0.1266 -0.0457 -0.0246 0.0529 -0.0301 -0.0047 -0.0031 40 FE2 2px 0.0058 -0.2366 0.0116 0.0303 0.1022 -0.0029 -0.0161 0.0643 -0.0006 0.0013 41 FE2 2pz -0.0081 0.0003 0.0086 0.0004 0.0010 0.0039 0.0011 0.0000 0.0016 -0.0003 42 FE2 2pz -0.0581 0.0025 0.0619 0.0028 0.0069 0.0282 0.0083 0.0001 0.0113 -0.0019 43 FE2 2pz -0.0541 0.0003 0.0397 0.0017 0.0048 0.0238 0.0086 0.0000 -0.0027 0.0033 44 FE2 2pz 0.2826 0.0057 -0.1825 -0.0100 -0.0371 -0.2330 -0.0689 -0.0002 0.0414 -0.0272 45 FE2 2pz 0.1556 0.0318 -0.0418 -0.0072 -0.0062 0.0135 -0.0355 -0.0109 -0.0085 -0.0084 46 FE2 3d0 0.0176 0.0028 0.0249 0.0010 0.0080 0.0408 0.0155 0.0015 0.0076 -0.4847 47 FE2 3d0 0.0119 0.0039 0.0197 0.0009 0.0015 0.0075 -0.0009 -0.0009 -0.0089 -0.1173 48 FE2 3d0 0.1480 -0.0321 0.0239 0.0062 0.0059 -0.1699 -0.0090 0.0266 -0.0010 0.0052 49 FE2 3d1+ -0.0038 0.0763 -0.0045 0.0587 -0.0520 0.0083 -0.0081 0.7369 -0.0003 0.4541 50 FE2 3d1+ -0.0042 0.0865 -0.0034 0.0291 -0.0492 0.0075 -0.0077 0.1477 -0.0007 0.1032 51 FE2 3d1+ -0.0024 0.2002 -0.0202 0.0013 -0.1418 -0.0225 0.0634 -0.1081 -0.0005 -0.0200 52 FE2 3d2+ -0.0025 0.0690 -0.0059 0.0721 0.0233 -0.0164 0.0323 0.5385 0.0008 -0.6195 53 FE2 3d2+ -0.0012 0.0700 -0.0060 0.0393 0.0075 -0.0126 0.0245 0.1062 -0.0008 -0.1407 54 FE2 3d2+ -0.0155 0.0456 0.0083 0.0594 0.0510 0.0396 -0.0953 -0.0457 -0.0021 0.0150 55 FE2 4f0 0.0000 0.0010 0.0013 0.0000 0.0000 0.0013 0.0003 -0.0002 -0.0017 0.0005 56 FE2 4f1+ -0.0003 -0.0012 0.0003 -0.0005 0.0004 0.0001 0.0000 -0.0006 0.0000 -0.0005 57 FE2 4f2+ -0.0005 -0.0006 0.0003 0.0015 0.0018 -0.0005 0.0011 -0.0010 0.0000 0.0008 58 FE2 4f3+ 0.0000 0.0000 -0.0014 -0.0001 -0.0003 -0.0012 -0.0004 0.0000 0.0005 -0.0001 59 H1 1s -0.0337 0.0138 0.0076 0.0107 -0.0375 0.0016 -0.0232 0.0226 -0.0207 -0.0008 60 H1 1s -0.0267 -0.0706 0.0501 0.0008 -0.0248 -0.0344 0.0552 0.0386 -0.0153 0.0005 61 H23 1s -0.0675 -0.0150 0.0252 -0.0127 0.0346 -0.0332 0.0094 -0.0232 -0.0222 -0.0147 62 H23 1s -0.0650 0.0722 0.0598 0.0034 0.0285 -0.0068 -0.0845 -0.0387 -0.0093 -0.0040 63 O1 1s -0.0186 -0.0131 0.0145 0.0148 -0.0284 -0.0145 -0.0033 0.0408 -0.0087 -0.0002 64 O1 1s 0.0296 -0.0356 -0.0038 -0.0293 0.0645 -0.0124 0.0790 -0.0535 0.0340 0.0085 65 O1 2px -0.0775 0.0202 0.0242 0.0274 -0.0801 -0.0042 -0.0399 0.0594 -0.0264 -0.0015 66 O1 2px -0.0568 0.0507 -0.0022 0.0225 -0.0631 0.0176 -0.0585 0.0605 -0.0394 -0.0033 67 O1 2px 0.0017 0.1016 -0.0465 0.0078 0.0030 0.0401 -0.0949 -0.0046 -0.0243 -0.0001 68 O1 2pz 0.1296 -0.0052 0.2072 -0.4435 0.0970 0.2171 0.0204 0.0878 -0.0473 0.0026 69 O1 2pz 0.1067 0.0182 0.1643 -0.3675 0.0558 0.1689 0.0281 0.0764 -0.0395 0.0006 70 O1 2pz -0.1585 -0.0980 0.0654 -0.0234 0.1743 0.3370 -0.0631 0.0393 -0.0657 0.0062 71 O1 3d0 0.0005 -0.0015 -0.0010 0.0024 0.0022 -0.0021 0.0019 -0.0016 0.0030 -0.0001 72 O1 3d1+ -0.0022 -0.0035 -0.0016 0.0007 0.0029 0.0015 -0.0016 0.0018 -0.0004 0.0004 73 O1 3d2+ -0.0013 0.0003 -0.0002 0.0005 -0.0016 -0.0002 -0.0006 0.0017 -0.0029 0.0000 74 O23 1s -0.0398 0.0115 0.0255 -0.0143 0.0242 -0.0325 -0.0273 -0.0401 0.0049 -0.0074 75 O23 1s 0.0487 0.0393 -0.0286 0.0325 -0.0512 0.0815 -0.0389 0.0537 0.0354 0.0096 76 O23 2px 0.0819 -0.1782 -0.0032 -0.0254 -0.6240 0.2274 -0.2686 0.0344 0.0112 -0.0647 77 O23 2px 0.0574 -0.1166 0.0096 -0.0189 -0.5169 0.1932 -0.2503 0.0299 0.0223 -0.0581 78 O23 2px -0.0276 0.2039 -0.0232 0.0207 -0.0844 0.1234 -0.2711 -0.0723 0.0294 -0.0018 79 O23 2py 0.1359 0.1302 -0.0720 0.0496 0.2736 -0.0487 0.1531 0.0490 0.0050 0.0693 80 O23 2py 0.1012 0.1306 -0.0325 0.0438 0.2209 -0.0611 0.1030 0.0496 0.0282 0.0699 81 O23 2py 0.0046 0.0021 0.0330 -0.0032 0.0249 -0.0402 0.0705 0.0291 0.0322 0.0089 82 O23 2pz 0.2451 0.0643 0.3631 0.4716 0.0098 0.3868 0.1898 -0.0888 -0.1469 0.0538 83 O23 2pz 0.2069 0.0255 0.2830 0.3909 0.0273 0.3177 0.1341 -0.0780 -0.1276 0.0489 84 O23 2pz -0.3350 0.2357 0.0953 0.0006 -0.0559 0.5609 0.3015 -0.0878 -0.1405 -0.0105 85 O23 3d2- -0.0024 -0.0004 -0.0002 -0.0007 0.0026 -0.0016 0.0020 -0.0017 -0.0040 -0.0005 86 O23 3d1- 0.0040 -0.0038 0.0027 0.0008 0.0012 -0.0003 -0.0042 0.0016 0.0015 -0.0003 87 O23 3d0 0.0007 0.0012 -0.0028 -0.0025 -0.0024 -0.0007 -0.0026 0.0017 0.0050 0.0006 88 O23 3d1+ 0.0026 0.0007 0.0013 0.0006 0.0036 -0.0013 0.0018 0.0007 0.0007 -0.0001 89 O23 3d2+ 0.0014 -0.0001 0.0000 0.0003 0.0008 0.0000 0.0010 0.0004 0.0022 0.0009 90 N12 1s 0.0198 0.0010 0.0768 -0.0055 -0.0372 -0.1023 0.0255 -0.0011 0.0025 -0.0007 91 N12 2px -0.0484 0.0005 -0.1807 0.0090 0.0926 0.2470 -0.0641 0.0029 0.0001 0.0019 92 N12 2px -0.0606 -0.0073 -0.1709 0.0459 0.1584 0.2969 -0.1814 0.0139 -0.0157 0.0017 93 N12 2py -0.0843 0.0013 -0.3151 0.0282 0.1597 0.4321 -0.1185 0.0023 -0.0016 0.0030 94 N12 2py -0.1046 0.0295 -0.2796 0.0156 0.1543 0.4323 -0.1240 -0.0095 -0.0259 -0.0007 95 N12 2pz -0.0712 0.0019 -0.2583 0.0221 0.1328 0.3445 -0.0989 0.0022 -0.0200 0.0030 96 N12 2pz -0.0656 -0.0170 -0.3119 0.0173 0.1519 0.4346 -0.0795 0.0098 0.0042 0.0072 97 N3 1s 0.0083 0.0056 0.0253 0.0113 0.0306 -0.0115 -0.0894 0.0010 0.0046 -0.0018 98 N3 2px 0.0228 0.0161 0.0677 0.0302 0.0806 -0.0333 -0.2407 0.0020 0.0022 -0.0046 99 N3 2px 0.0279 0.0160 0.0209 0.0347 0.0955 -0.0037 -0.2599 0.0022 0.0225 -0.0038 100 N3 2pz -0.0436 -0.0329 -0.1253 -0.0618 -0.1654 0.0543 0.4778 -0.0040 -0.0246 0.0089 101 N3 2pz -0.0444 -0.0241 -0.1609 -0.0699 -0.2068 0.0732 0.5980 -0.0120 -0.0208 0.0103 102 N45 1s -0.0825 -0.0724 0.0564 0.0069 0.0296 0.0188 0.0120 0.0162 -0.0043 0.0033 103 N45 2px 0.2044 0.1796 -0.1383 -0.0111 -0.0707 -0.0511 -0.0296 -0.0474 0.0097 -0.0108 104 N45 2px 0.1797 0.3094 -0.1234 -0.0566 -0.1358 -0.0646 -0.0131 -0.0905 0.0084 -0.0108 105 N45 2py 0.3527 0.3233 -0.2391 -0.0356 -0.1286 -0.0855 -0.0568 -0.0818 0.0175 -0.0101 106 N45 2py 0.2913 0.2729 -0.1776 -0.0031 -0.0873 -0.0933 -0.0692 -0.0874 0.0117 -0.0083 107 N45 2pz -0.2847 -0.2678 0.1884 0.0275 0.1007 0.0653 0.0426 0.0676 -0.0115 0.0150 108 N45 2pz -0.3198 -0.2905 0.2767 0.0298 0.1627 0.1132 0.0664 0.1074 -0.0415 0.0137 109 N6 1s -0.0450 0.0748 0.0224 -0.0037 -0.0208 0.0151 -0.0015 -0.0168 -0.0022 -0.0008 110 N6 2px -0.2223 0.3772 0.1088 -0.0213 -0.1013 0.0792 -0.0092 -0.0959 -0.0105 -0.0040 111 N6 2px -0.1979 0.4330 0.0802 -0.0246 -0.1136 0.0963 -0.0183 -0.1400 -0.0095 -0.0057 112 N6 2pz -0.1548 0.2708 0.0724 -0.0174 -0.0697 0.0519 -0.0072 -0.0681 -0.0059 -0.0029 113 N6 2pz -0.1702 0.2976 0.1051 -0.0148 -0.0904 0.0678 0.0173 -0.0958 -0.0184 -0.0056 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8885 -0.8409 -1.2074 -0.2008 -0.1739 -0.1631 -0.1416 -0.1310 -0.1049 -0.0902 1 FE1 1s -0.0009 0.0006 0.0010 0.0059 0.0171 -0.0009 0.0002 0.0001 -0.0023 -0.0228 2 FE1 1s -0.0019 0.0025 0.0018 0.0166 0.0364 -0.0011 0.0041 0.0001 -0.0066 -0.0508 3 FE1 1s -0.0018 -0.0015 0.0082 -0.0027 0.0407 -0.0060 -0.0134 0.0014 0.0021 -0.0475 4 FE1 1s 0.0073 0.0101 -0.0310 -0.0263 -0.3685 0.0534 0.1031 -0.0682 -0.0724 0.6671 5 FE1 1s -0.0096 -0.0382 -0.0125 -1.8857 1.9503 -0.3981 0.3652 0.2762 3.2114 -0.4860 6 FE1 1s -0.0018 -0.0082 -0.0036 -0.0844 -0.6028 0.0291 -0.9261 -0.1085 3.3234 -2.2133 7 FE1 2px 0.0000 -0.0019 0.0004 0.0001 0.0000 0.0017 -0.0002 -0.0020 -0.0004 0.0007 8 FE1 2px 0.0002 -0.0138 0.0028 0.0007 0.0001 0.0124 -0.0011 -0.0143 -0.0030 0.0049 9 FE1 2px 0.0013 0.0048 0.0007 0.0011 -0.0039 -0.0106 -0.0020 0.0009 -0.0030 0.0077 10 FE1 2px 0.0031 0.0305 -0.0002 -0.0068 0.0417 0.2802 0.0012 -0.0862 0.0042 -0.0825 11 FE1 2px -0.0094 -0.0430 0.0032 -0.0417 0.0114 0.2019 -0.3126 2.2026 -0.0123 -0.0786 12 FE1 2pz -0.0001 0.0005 0.0001 -0.0011 0.0005 -0.0002 0.0032 0.0003 0.0027 0.0003 13 FE1 2pz -0.0006 0.0036 0.0008 -0.0082 0.0037 -0.0015 0.0233 0.0022 0.0197 0.0019 14 FE1 2pz 0.0000 0.0007 -0.0017 -0.0099 -0.0167 0.0021 -0.0109 -0.0023 -0.0001 0.0252 15 FE1 2pz 0.0010 -0.0182 0.0374 0.0341 0.1956 -0.0339 0.1931 0.0679 0.1241 -0.3405 16 FE1 2pz 0.0059 0.0156 0.0133 0.6209 -0.7722 0.1715 -1.1929 -0.2254 -2.4419 1.4457 17 FE1 3d0 -0.0078 0.0843 -0.0188 0.0004 0.0209 -0.0042 0.0240 0.0033 0.0169 -0.0295 18 FE1 3d0 -0.0032 0.0275 -0.0147 0.0141 0.0033 -0.0044 0.0111 0.0015 -0.0092 -0.0155 19 FE1 3d0 0.0038 0.0327 -0.0117 0.1207 -0.1485 0.0622 0.0627 -0.0277 0.0286 0.0717 20 FE1 3d1+ -0.3464 0.8069 0.0174 -0.0004 -0.0027 -0.0091 -0.0073 -0.0191 -0.0065 0.0052 21 FE1 3d1+ -0.1161 0.2548 0.0072 -0.0003 -0.0021 -0.0177 -0.0059 0.0044 -0.0038 0.0031 22 FE1 3d1+ -0.0229 -0.1067 -0.0029 0.0062 -0.0288 -0.0518 0.1011 -0.3663 0.0340 0.0926 23 FE1 3d2+ -0.8041 -0.3646 0.0022 -0.0005 0.0026 0.0159 0.0058 -0.0010 0.0049 -0.0021 24 FE1 3d2+ -0.2452 -0.1040 0.0014 -0.0013 0.0060 0.0061 -0.0001 -0.0103 0.0010 -0.0128 25 FE1 3d2+ 0.0023 0.0425 -0.0044 0.0047 -0.0482 0.0878 0.0132 0.2018 0.0142 0.1638 26 FE1 4f0 0.0000 -0.0002 -0.0005 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ -0.0003 -0.0005 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 -0.0002 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 30 FE2 1s 0.0000 0.0000 -0.0011 0.0182 0.0151 0.0001 -0.0121 0.0011 -0.0188 -0.0356 31 FE2 1s -0.0001 0.0000 -0.0016 0.0450 0.0339 -0.0003 -0.0237 0.0028 -0.0428 -0.0839 32 FE2 1s 0.0000 0.0008 -0.0063 0.0257 0.0341 0.0024 -0.0419 0.0010 -0.0426 -0.0694 33 FE2 1s -0.0013 -0.0137 0.0431 -0.2806 -0.1813 0.0059 0.1530 -0.0234 0.3301 0.5064 34 FE2 1s 0.0091 0.0447 0.0115 1.5898 -1.5476 0.4068 -1.1820 -0.3119 -2.4929 2.7074 35 FE2 1s 0.0013 0.0046 0.0022 -0.4787 -0.2256 0.0199 1.2202 0.1116 -3.8410 0.6129 36 FE2 2px 0.0008 -0.0001 0.0003 -0.0002 0.0005 0.0038 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0060 -0.0006 0.0024 -0.0011 0.0040 0.0280 -0.0014 0.0001 0.0024 -0.0005 38 FE2 2px 0.0011 0.0009 -0.0006 -0.0018 0.0015 -0.0032 -0.0046 0.0119 0.0008 0.0001 39 FE2 2px -0.0227 -0.0340 -0.0064 0.0365 -0.0256 0.1089 0.0917 -0.2327 -0.0175 -0.0286 40 FE2 2px 0.0064 0.0071 0.0027 -0.0520 -0.0152 -1.7387 0.0048 -1.2741 -0.0056 0.0593 41 FE2 2pz 0.0000 -0.0001 0.0005 -0.0021 0.0022 -0.0002 -0.0011 -0.0003 0.0007 -0.0005 42 FE2 2pz 0.0001 -0.0010 0.0034 -0.0156 0.0161 -0.0017 -0.0080 -0.0022 0.0048 -0.0037 43 FE2 2pz -0.0002 -0.0001 -0.0049 0.0323 -0.0001 -0.0025 0.0135 0.0007 -0.0202 -0.0291 44 FE2 2pz 0.0015 -0.0093 0.0419 -0.3545 0.0932 0.0367 -0.2745 0.0021 0.1575 0.2501 45 FE2 2pz 0.0012 0.0068 0.0030 1.3755 -1.3251 0.0647 0.7892 0.0220 -1.7957 0.7594 46 FE2 3d0 0.0016 -0.0052 0.7660 0.0180 -0.0160 -0.0004 0.0174 0.0007 -0.0186 0.0075 47 FE2 3d0 0.0000 -0.0001 0.1849 -0.0011 0.0021 0.0003 0.0143 -0.0031 0.0014 0.0080 48 FE2 3d0 0.0048 -0.0157 0.0055 -0.1597 0.1201 -0.0548 0.0034 0.1162 0.2231 -0.1468 49 FE2 3d1+ 0.0286 -0.0111 0.2854 0.0015 -0.0024 -0.0193 0.0024 -0.0212 -0.0030 0.0013 50 FE2 3d1+ 0.0025 -0.0028 0.0653 0.0000 0.0015 0.0130 0.0001 -0.0035 0.0003 -0.0046 51 FE2 3d1+ -0.0187 -0.0401 -0.0115 -0.0208 0.0058 -0.2607 0.0361 -0.2351 0.0320 -0.0097 52 FE2 3d2+ 0.0059 0.0151 -0.3934 0.0008 0.0002 0.0106 0.0013 -0.0048 0.0007 0.0064 53 FE2 3d2+ 0.0001 -0.0017 -0.0886 -0.0034 0.0048 0.0111 -0.0008 0.0074 0.0037 -0.0055 54 FE2 3d2+ 0.0023 0.0364 0.0060 0.0276 -0.0419 -0.1585 0.0056 -0.1645 -0.0349 0.0872 55 FE2 4f0 0.0000 0.0001 -0.0008 -0.0001 -0.0006 -0.0001 0.0006 -0.0001 -0.0002 0.0009 56 FE2 4f1+ 0.0003 0.0001 -0.0003 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0001 -0.0004 57 FE2 4f2+ 0.0000 0.0001 0.0005 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0002 0.0004 0.0000 -0.0007 -0.0001 -0.0001 -0.0005 59 H1 1s 0.0025 -0.0224 0.0108 -0.0071 -0.0191 -0.0027 0.0180 0.0091 0.0212 0.0319 60 H1 1s -0.0014 -0.0409 0.0046 0.0381 0.0589 -0.0626 -0.0391 0.0057 -0.0856 -0.1357 61 H23 1s -0.0027 0.0255 0.0138 -0.0157 -0.0340 0.0036 0.0333 -0.0058 0.0389 0.0703 62 H23 1s 0.0016 0.0432 0.0014 0.1037 0.0687 0.0380 -0.0090 -0.0071 -0.1614 -0.2954 63 O1 1s -0.0063 -0.0430 0.0050 -0.0216 -0.0448 -0.0313 0.0284 0.0255 0.0279 0.0482 64 O1 1s 0.0164 0.0726 -0.0068 0.0763 0.1437 0.1696 -0.0741 -0.1177 -0.1040 -0.1981 65 O1 2px -0.0006 -0.0481 0.0207 0.0163 0.0259 0.0463 -0.0048 -0.0442 -0.0158 -0.0050 66 O1 2px -0.0011 -0.0590 0.0232 -0.0118 0.0284 0.0967 -0.0324 -0.0832 -0.0098 0.0158 67 O1 2px 0.0030 -0.0046 0.0021 -0.1390 -0.1976 0.3681 0.1331 -0.1004 0.2756 0.4419 68 O1 2pz 0.0345 0.0590 -0.0392 -0.0212 -0.0011 -0.0436 0.0333 -0.0448 0.0084 0.0273 69 O1 2pz 0.0339 0.0632 -0.0357 -0.0312 -0.0110 -0.0622 0.0556 -0.0554 0.0224 0.0577 70 O1 2pz 0.0164 0.0748 -0.0078 0.2223 -0.1497 -0.1914 -0.0896 -0.5112 -0.2495 0.0144 71 O1 3d0 -0.0014 0.0010 -0.0004 -0.0007 -0.0006 -0.0036 -0.0018 0.0020 -0.0008 0.0002 72 O1 3d1+ 0.0007 0.0036 -0.0002 0.0011 -0.0011 0.0010 -0.0005 0.0012 -0.0007 0.0003 73 O1 3d2+ 0.0002 -0.0024 0.0008 0.0011 0.0022 0.0030 -0.0009 -0.0022 -0.0006 -0.0007 74 O23 1s 0.0068 0.0444 0.0060 -0.0411 -0.0815 0.0332 0.0583 -0.0193 0.0509 0.1098 75 O23 1s -0.0185 -0.0786 -0.0195 0.1438 0.2432 -0.1726 -0.2041 0.0992 -0.2184 -0.3897 76 O23 2px -0.0769 -0.0095 -0.0602 -0.0128 -0.0054 0.0842 0.0106 -0.0647 0.0084 -0.0150 77 O23 2px -0.0799 -0.0129 -0.0600 0.0133 0.0019 0.0475 0.0304 -0.0439 -0.0032 -0.0612 78 O23 2px -0.0096 0.0558 -0.0140 0.2547 0.0314 0.5857 0.1979 -0.2915 -0.2228 -0.2541 79 O23 2py 0.0434 -0.0546 0.0055 -0.0230 -0.0449 0.0105 0.0294 -0.0071 0.0272 0.0516 80 O23 2py 0.0420 -0.0711 -0.0007 0.0305 -0.0406 0.0696 0.1062 -0.0525 0.0174 0.0070 81 O23 2py 0.0035 -0.0499 -0.0033 0.2740 0.3653 -0.0033 -0.0515 0.0469 -0.4080 -1.2824 82 O23 2pz -0.0374 -0.0466 -0.0462 -0.0430 0.0036 0.0361 0.0639 0.0469 0.0295 0.0531 83 O23 2pz -0.0386 -0.0505 -0.0388 -0.0667 -0.0063 0.0429 0.0899 0.0552 0.0528 0.1053 84 O23 2pz -0.0167 -0.0234 -0.0205 0.3580 -0.2220 0.4958 -0.2755 0.3168 -0.3572 0.0299 85 O23 3d2- 0.0011 0.0021 0.0010 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N3 1s 0.0023 0.0118 0.0004 0.0041 0.0123 -0.0076 0.0069 0.0095 0.0028 -0.0156 98 N3 2px 0.0100 0.0276 0.0008 0.0067 -0.0013 -0.0077 -0.0363 0.0012 -0.0323 0.0174 99 N3 2px 0.0145 0.0697 -0.0006 -0.0093 -0.0301 0.0129 -0.0909 -0.1502 -0.0942 0.0751 100 N3 2pz -0.0166 -0.0772 -0.0026 -0.0100 -0.0192 0.0138 0.0047 0.0082 -0.0039 0.0513 101 N3 2pz -0.0312 -0.1359 -0.0047 -0.0241 -0.0033 0.0119 0.0491 0.0775 0.0346 0.0613 102 N45 1s 0.0017 0.0007 -0.0016 0.0466 0.0024 0.0149 0.0069 0.0050 -0.0277 -0.0416 103 N45 2px -0.0046 -0.0027 0.0006 -0.0176 -0.0320 -0.1068 0.0231 -0.0361 0.0120 0.0279 104 N45 2px -0.0086 -0.0176 0.0012 0.0296 -0.0651 -0.1218 0.1138 -0.0424 -0.0016 -0.0320 105 N45 2py -0.0067 -0.0015 0.0067 -0.0299 -0.0431 0.0489 0.0402 0.0456 0.0463 0.1088 106 N45 2py -0.0059 0.0047 0.0065 0.0688 -0.1140 0.1414 0.1709 0.1469 0.0400 0.1937 107 N45 2pz 0.0049 0.0015 -0.0086 0.1015 -0.0430 -0.0020 0.0776 0.0209 -0.1159 -0.0560 108 N45 2pz 0.0125 0.0068 0.0002 0.0506 0.0618 -0.0302 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1.0607 -2.0640 6 FE1 1s -0.2434 0.3071 1.9543 0.2185 0.5476 0.2816 0.1808 -2.0209 -0.2091 -0.4428 7 FE1 2px -0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 0.0012 0.0001 -0.0008 -0.0016 8 FE1 2px -0.0166 0.0041 0.0033 -0.0085 0.0060 0.0169 0.0089 0.0008 -0.0056 -0.0114 9 FE1 2px -0.0192 -0.0002 0.0018 -0.0165 -0.0037 0.0035 -0.0032 -0.0130 -0.0007 0.0072 10 FE1 2px 0.4912 -0.2023 -0.0208 0.3746 -0.0060 0.2072 0.0796 0.0449 -0.0220 -0.0503 11 FE1 2px 0.0088 1.2031 0.0343 0.1120 0.4247 0.5290 0.3429 0.9744 -0.3420 -0.9918 12 FE1 2pz 0.0007 -0.0008 -0.0001 -0.0001 0.0012 -0.0031 -0.0043 0.0062 -0.0064 -0.0001 13 FE1 2pz 0.0049 -0.0060 -0.0011 -0.0011 0.0087 -0.0226 -0.0309 0.0454 -0.0466 -0.0009 14 FE1 2pz 0.0088 -0.0062 0.0048 0.0053 0.0431 -0.0142 -0.0221 -0.0131 0.0153 -0.0115 15 FE1 2pz -0.0873 0.0308 -0.3125 -0.1561 -0.2615 0.2153 0.7273 0.5221 0.3133 -0.0358 16 FE1 2pz 0.1986 -0.3190 -1.2655 -0.1306 -1.1320 -0.5291 -0.6702 3.7394 -0.5910 1.2551 17 FE1 3d0 -0.0046 0.0011 0.0117 -0.0010 -0.0373 -0.0099 -0.0458 0.0744 0.0736 0.0182 18 FE1 3d0 -0.0032 0.0019 0.0267 -0.0008 -0.0315 -0.0103 -0.0816 0.0200 0.0061 -0.0029 19 FE1 3d0 -0.0103 0.0310 -0.3553 0.2506 0.4767 0.0022 0.3485 -0.9417 0.4279 0.0776 20 FE1 3d1+ 0.0139 -0.0285 0.0018 0.0075 0.0071 0.0672 0.0032 -0.0104 -0.0054 0.0035 21 FE1 3d1+ -0.0140 0.0030 0.0012 -0.0021 0.0162 0.0437 0.0022 0.0024 -0.0003 -0.0005 22 FE1 3d1+ -0.1547 -0.0025 -0.0164 0.0865 -0.2867 -0.2074 -0.1694 -0.2645 -0.0044 0.3152 23 FE1 3d2+ -0.0109 0.0173 -0.0016 -0.0068 0.0163 0.0379 -0.0087 0.0264 0.0002 -0.0136 24 FE1 3d2+ 0.0153 -0.0261 0.0020 -0.0125 0.0265 0.0300 0.0080 0.0288 0.0053 -0.0235 25 FE1 3d2+ -0.2810 0.5840 -0.0351 0.3746 -0.2843 -0.0673 -0.1789 -0.1713 -0.0982 0.2945 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 0.0024 -0.0005 0.0005 0.0007 27 FE1 4f1+ 0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0003 0.0001 -0.0003 -0.0006 28 FE1 4f2+ 0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0015 -0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 0.0007 -0.0006 -0.0013 0.0003 30 FE2 1s -0.0012 -0.0022 0.0058 0.0080 0.0450 0.0014 0.0566 0.0302 0.0391 0.0885 31 FE2 1s -0.0044 -0.0053 0.0065 0.0169 0.1019 0.0021 0.1120 0.0596 0.0725 0.1867 32 FE2 1s 0.0044 -0.0047 0.0403 0.0247 0.1121 0.0068 0.2028 0.1091 0.1609 0.2735 33 FE2 1s 0.0403 -0.0231 -0.1777 0.0018 -0.1180 -0.3022 -2.2279 -1.0403 -2.0377 -1.8896 34 FE2 1s 0.3191 -0.3998 -3.5036 0.1359 -1.5291 -0.5980 1.9403 6.4606 1.7682 3.0029 35 FE2 1s -0.0867 -0.2042 -2.1401 -0.2583 -1.0430 -0.1173 -0.1761 1.6514 -0.1025 0.2135 36 FE2 2px -0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0042 0.0014 0.0040 -0.0002 -0.0064 37 FE2 2px -0.0143 -0.0006 -0.0006 -0.0314 0.0282 0.0312 0.0103 0.0293 -0.0015 -0.0474 38 FE2 2px -0.0059 0.0059 -0.0013 0.0043 0.0165 0.0244 0.0069 0.0193 -0.0042 -0.0270 39 FE2 2px 0.3006 -0.3534 0.0176 -0.0160 -0.3639 -0.4374 -0.1819 -0.4780 0.1058 0.6432 40 FE2 2px -1.1566 -0.3896 0.1018 -1.4917 0.5616 -0.4822 0.2387 0.0918 0.1686 -0.4082 41 FE2 2pz -0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0024 0.0016 -0.0016 0.0029 -0.0044 42 FE2 2pz -0.0097 0.0066 -0.0147 -0.0155 -0.0817 0.0178 0.0121 -0.0114 0.0212 -0.0324 43 FE2 2pz -0.0089 0.0046 -0.0016 -0.0006 -0.0159 0.0051 -0.0170 -0.0473 -0.0072 -0.0068 44 FE2 2pz 0.1730 -0.1234 0.0800 0.0886 0.7681 -0.2147 0.1550 1.1177 -0.2573 0.5920 45 FE2 2pz -0.1409 -0.1282 -2.9946 -0.4331 -2.1119 0.1273 1.2634 2.4783 0.2964 0.5799 46 FE2 3d0 0.0031 0.0038 0.0716 0.0049 -0.0126 0.0013 -0.0170 -0.0107 0.0326 0.0006 47 FE2 3d0 -0.0019 0.0068 0.0353 0.0043 -0.0709 -0.0065 -0.0499 -0.0017 -0.0434 -0.0030 48 FE2 3d0 0.0450 -0.1445 -0.5273 -0.3277 0.8405 0.1819 1.2306 1.0758 0.2047 0.0339 49 FE2 3d1+ 0.0044 0.0475 -0.0017 0.0073 -0.0025 -0.0103 -0.0046 -0.0052 -0.0009 0.0163 50 FE2 3d1+ 0.0337 -0.0017 -0.0041 0.0088 0.0027 0.0084 0.0009 0.0033 0.0017 -0.0154 51 FE2 3d1+ -0.0786 -0.3200 0.0593 -0.2542 -0.0453 -0.0864 0.1040 0.0465 0.0063 -0.1487 52 FE2 3d2+ -0.0488 -0.0268 0.0058 -0.0096 0.0001 -0.0084 0.0058 0.0013 -0.0032 -0.0020 53 FE2 3d2+ 0.0139 -0.0298 0.0051 -0.0045 0.0000 0.0099 0.0107 0.0110 -0.0004 -0.0146 54 FE2 3d2+ -0.3331 0.3411 -0.0702 0.0908 0.0343 -0.2040 -0.1462 -0.1811 0.0835 0.2165 55 FE2 4f0 0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 -0.0015 -0.0002 -0.0013 -0.0004 56 FE2 4f1+ 0.0012 0.0004 0.0001 -0.0021 0.0011 0.0008 -0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ -0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 -0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 -0.0001 -0.0003 -0.0008 0.0008 59 H1 1s 0.0268 -0.0509 -0.0158 0.0018 0.0105 0.0145 -0.0382 -0.0194 -0.0723 0.0018 60 H1 1s -0.2777 0.3122 0.0448 -0.1468 0.1137 -0.1125 -0.1403 0.0550 -0.2754 -0.1910 61 H23 1s -0.0034 0.0394 -0.0282 0.0030 0.0531 -0.0476 -0.0342 -0.0088 -0.1362 -0.0476 62 H23 1s 0.1879 -0.2875 0.0586 0.1213 -0.1666 0.0486 -0.4203 -0.1499 -0.5192 -0.2399 63 O1 1s 0.0431 -0.0436 -0.0006 0.0276 -0.0120 -0.0095 -0.0561 -0.0279 -0.0222 0.0067 64 O1 1s -0.0532 0.0387 0.0217 -0.0561 0.0354 0.0528 0.1504 0.1016 0.0713 -0.0120 65 O1 2px -0.0670 0.1240 0.0295 -0.0066 -0.0430 -0.0519 -0.0067 0.0075 0.0583 -0.0762 66 O1 2px -0.0194 0.1290 0.0338 0.0158 -0.0287 -0.0832 0.0569 0.0159 0.1727 -0.1035 67 O1 2px 1.3979 -1.7450 -0.1914 0.6850 0.0119 0.3703 -0.4121 -0.4673 -0.5442 1.0235 68 O1 2pz 0.0185 0.0147 0.0552 0.0583 -0.0874 0.0305 0.0111 0.0212 -0.0698 -0.0372 69 O1 2pz 0.0177 0.0140 0.0827 0.0650 -0.2077 0.0360 0.0118 0.0318 -0.1242 -0.0138 70 O1 2pz -0.2649 -0.3008 -0.4137 -0.3625 0.5791 -0.7078 -0.5056 -0.9222 0.7794 0.1268 71 O1 3d0 0.0021 0.0012 0.0004 0.0021 -0.0017 -0.0028 -0.0003 -0.0026 0.0029 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0010 -0.0004 0.0018 -0.0025 -0.0059 -0.0066 0.0007 -0.0050 73 O1 3d2+ -0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 -0.0021 -0.0006 -0.0099 -0.0047 74 O23 1s -0.0111 0.0368 0.0071 -0.0253 0.0421 -0.0135 -0.0596 0.0089 -0.0608 -0.0959 75 O23 1s -0.0572 -0.0132 0.0335 0.0693 -0.1296 0.0275 0.1452 -0.0224 0.1590 0.4103 76 O23 2px 0.0848 0.0264 -0.0235 -0.0881 0.1222 -0.0556 0.1011 0.0681 -0.0589 -0.0735 77 O23 2px 0.1134 0.0290 -0.0210 -0.1318 0.1600 -0.0958 0.1184 0.1122 -0.1630 -0.1662 78 O23 2px 0.0961 -0.1585 -0.0739 1.4031 -1.8466 0.3836 -1.0377 -1.3936 0.6551 1.5646 79 O23 2py -0.0985 0.1021 -0.0468 0.0605 0.0844 -0.0708 0.0364 0.0119 -0.0881 0.1312 80 O23 2py -0.0825 0.1196 -0.0427 0.1023 -0.0083 -0.1174 -0.0386 -0.0239 -0.2656 0.2015 81 O23 2py 0.9886 -1.5931 0.2758 -0.2842 -1.0488 0.7906 0.2063 -0.1109 1.1060 -0.8856 82 O23 2pz -0.0109 -0.0041 0.1102 -0.1017 -0.1469 -0.0285 -0.0134 0.0112 -0.0860 -0.0500 83 O23 2pz -0.0066 0.0091 0.1638 -0.1566 -0.3083 -0.0094 0.0068 0.0490 -0.1602 -0.0484 84 O23 2pz 0.1990 0.3644 -0.8721 1.4552 0.8340 0.1313 -0.6875 -0.7277 0.6872 -0.6742 85 O23 3d2- 0.0027 -0.0041 -0.0026 0.0028 -0.0003 -0.0022 -0.0052 -0.0045 -0.0153 -0.0030 86 O23 3d1- -0.0017 -0.0034 0.0028 -0.0003 -0.0044 -0.0021 0.0118 0.0058 -0.0004 0.0134 87 O23 3d0 -0.0021 -0.0008 0.0018 -0.0019 0.0007 0.0049 0.0012 -0.0002 0.0037 -0.0014 88 O23 3d1+ 0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 0.0028 0.0049 0.0012 0.0091 89 O23 3d2+ 0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 0.0042 0.0029 0.0096 0.0010 90 N12 1s -0.0071 -0.0015 0.0040 0.0013 -0.0135 -0.0037 0.0004 0.0469 -0.0568 0.0131 91 N12 2px 0.0520 -0.0226 -0.0136 -0.0338 -0.0248 -0.2298 -0.0237 -0.1148 0.1045 0.0720 92 N12 2px 0.2675 -0.2516 -0.0914 -0.0900 0.0093 -0.6223 0.0589 -0.3258 0.3515 0.2161 93 N12 2py -0.0144 0.0033 -0.0232 0.0462 0.0467 0.1670 -0.0977 -0.0189 0.0918 0.0254 94 N12 2py -0.1227 0.1446 -0.1766 0.2558 0.0693 0.4842 -0.2366 -0.1228 0.2612 0.2618 95 N12 2pz 0.0314 -0.0246 0.0335 -0.0195 -0.0052 -0.0229 0.1999 -0.2242 -0.0520 -0.0791 96 N12 2pz 0.0728 -0.0718 0.1194 -0.0805 -0.0678 -0.0429 0.5211 -0.5952 -0.1326 -0.3755 97 N3 1s -0.0003 0.0014 0.0018 -0.0026 -0.0101 -0.0096 -0.0032 0.0159 -0.0256 0.0166 98 N3 2px -0.0117 0.0159 0.0135 0.0088 -0.0096 0.0875 0.0336 -0.0989 -0.0182 0.0798 99 N3 2px 0.0044 0.0172 0.0851 0.0634 -0.0946 0.2339 -0.0052 -0.3151 -0.0526 0.2725 100 N3 2pz -0.0100 0.0331 0.0018 0.0018 0.0332 0.0742 0.0495 -0.0895 0.0169 -0.0327 101 N3 2pz -0.0608 0.1153 0.0297 -0.0020 0.0126 0.2017 0.0894 -0.2234 0.0400 -0.1013 102 N45 1s -0.0033 -0.0121 -0.0019 0.0055 0.0772 -0.0022 0.0004 -0.0027 -0.0134 0.0196 103 N45 2px 0.2074 0.1503 0.0336 0.2191 -0.0822 -0.0344 0.0229 0.0264 0.0028 -0.1192 104 N45 2px 0.7388 0.3082 0.0888 0.6193 -0.2123 -0.0743 0.1519 0.0621 0.0023 -0.4399 105 N45 2py -0.1198 -0.1224 0.0954 0.0328 -0.0975 -0.0096 -0.0226 0.0059 -0.0046 -0.1283 106 N45 2py -0.4640 -0.2711 0.1917 0.0390 -0.1478 -0.0669 -0.0580 -0.1230 -0.0151 -0.3419 107 N45 2pz -0.0777 -0.0734 0.2588 0.1369 0.2077 -0.0605 0.0466 0.0453 0.0539 0.0127 108 N45 2pz -0.1582 -0.2869 0.6525 0.4448 1.4297 -0.1624 0.5767 0.5725 0.3436 -0.0752 109 N6 1s 0.0021 0.0058 -0.0002 0.0136 0.0259 -0.0113 -0.0072 -0.0145 -0.0101 0.0372 110 N6 2px -0.0154 -0.0358 -0.0439 0.1763 0.0283 -0.0431 0.0504 0.0013 0.0037 0.0506 111 N6 2px -0.0312 -0.0774 -0.1002 0.5906 -0.0340 -0.2356 0.0621 -0.0491 0.0292 0.3688 112 N6 2pz 0.1027 0.0669 0.1187 -0.0920 0.0809 0.0347 -0.0520 -0.0235 0.0196 0.1019 113 N6 2pz 0.3054 0.1583 0.3066 -0.3181 0.4852 0.0731 -0.0290 0.0273 0.1144 0.4863 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0505 0.0751 0.0908 0.1099 0.1240 0.1565 0.1626 0.1973 0.2026 0.2182 1 FE1 1s -0.0302 -0.0048 0.0575 -0.0077 -0.0811 -0.0418 0.0237 -0.0004 -0.0110 -0.0068 2 FE1 1s -0.0580 -0.0095 0.1106 -0.0053 -0.1626 -0.0554 0.0375 0.0094 -0.0112 -0.0113 3 FE1 1s -0.1019 -0.0182 0.2047 -0.0712 -0.2556 -0.2641 0.1227 -0.0446 -0.0809 -0.0320 4 FE1 1s 0.7716 0.6165 -1.6735 1.4594 0.0299 3.2250 -1.3055 0.0071 0.2521 0.1342 5 FE1 1s -1.8214 4.3008 -5.5288 5.1292 -5.5446 -6.5351 3.0483 5.3000 -0.9284 -2.1127 6 FE1 1s -0.2321 0.5014 -0.5604 0.5626 -0.3210 -0.4693 0.2736 0.3496 0.1056 -0.0928 7 FE1 2px 0.0021 0.0044 0.0028 0.0024 -0.0004 -0.0064 -0.0138 -0.0058 0.0055 -0.0003 8 FE1 2px 0.0150 0.0318 0.0203 0.0178 -0.0027 -0.0463 -0.1004 -0.0421 0.0401 -0.0024 9 FE1 2px 0.0166 0.0301 0.0305 0.0246 0.0036 -0.0335 -0.0763 -0.0370 0.0447 -0.0177 10 FE1 2px -0.2456 -0.7735 -0.6579 -0.3488 -0.1631 0.3880 1.0254 0.4826 -0.7626 0.2677 11 FE1 2px -0.6180 0.4650 -0.7597 -0.6102 -0.3152 -0.3372 -0.8971 0.0896 0.0920 -0.5803 12 FE1 2pz -0.0010 -0.0004 0.0027 -0.0024 0.0011 -0.0125 0.0067 0.0008 0.0015 -0.0003 13 FE1 2pz -0.0069 -0.0027 0.0197 -0.0173 0.0078 -0.0910 0.0488 0.0060 0.0107 -0.0025 14 FE1 2pz -0.0230 0.0151 -0.0016 0.0101 -0.0200 -0.0940 0.0486 0.0366 0.0337 -0.0062 15 FE1 2pz 0.3177 -0.6277 0.1697 -0.8431 1.6993 1.0668 -0.7457 -0.6191 -0.6921 0.2135 16 FE1 2pz 0.8343 -1.4490 1.6555 -1.5736 1.2062 1.5282 -0.7854 -1.4600 -0.0843 0.4325 17 FE1 3d0 -0.0067 0.0188 -0.0202 0.0292 -0.0598 0.0391 -0.0123 -0.0676 -0.0662 -0.0074 18 FE1 3d0 0.0057 0.0515 -0.0704 0.0574 -0.0505 0.0287 -0.0061 -0.0993 -0.0827 -0.0048 19 FE1 3d0 -0.3764 -0.1631 0.8688 -0.0674 -0.4114 -0.3344 0.3499 2.3123 2.5970 0.0777 20 FE1 3d1+ 0.0207 0.0027 0.0009 -0.0069 -0.0016 -0.0290 -0.0481 -0.0084 0.0010 -0.0344 21 FE1 3d1+ 0.0216 0.0140 -0.0025 -0.0292 -0.0057 0.0030 0.0273 0.0172 -0.0423 -0.0248 22 FE1 3d1+ -0.2625 -0.1259 0.0089 0.1132 0.0903 0.1493 0.0815 -0.0511 0.1201 -0.3207 23 FE1 3d2+ 0.0083 0.0186 0.0017 0.0000 0.0004 0.0085 0.0296 0.0253 -0.0407 0.0029 24 FE1 3d2+ 0.0270 0.0137 0.0036 0.0144 -0.0022 -0.0224 -0.0078 0.0183 -0.0305 0.0526 25 FE1 3d2+ -0.5403 -0.1991 -0.0838 -0.0847 0.0586 0.0779 -0.3162 -0.1612 0.5986 -0.2145 26 FE1 4f0 -0.0011 0.0009 0.0002 0.0011 -0.0020 0.0007 0.0006 0.0015 0.0012 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0001 0.0006 0.0012 0.0003 -0.0003 -0.0003 -0.0003 -0.0026 28 FE1 4f2+ 0.0014 -0.0006 -0.0003 -0.0004 -0.0002 0.0002 0.0009 0.0011 -0.0009 0.0018 29 FE1 4f3+ -0.0001 -0.0004 0.0006 0.0005 -0.0017 0.0017 -0.0010 -0.0007 -0.0008 0.0000 30 FE2 1s -0.0130 0.0181 -0.0182 0.0285 -0.0100 0.0152 -0.0028 -0.0188 0.0041 0.0047 31 FE2 1s -0.0292 0.0371 -0.0390 0.0655 -0.0320 0.0466 -0.0148 -0.0443 -0.0011 0.0109 32 FE2 1s -0.0327 0.0623 -0.0554 0.0674 0.0191 -0.0208 0.0335 -0.0414 0.0591 0.0123 33 FE2 1s 0.2132 -0.2583 0.2737 0.0429 -1.2899 1.7932 -1.0724 -0.6458 -1.6656 -0.1295 34 FE2 1s 0.9481 -4.4627 6.5160 -5.6818 5.2537 4.5961 -2.1763 -4.7597 1.4702 2.0554 35 FE2 1s 0.4134 -0.4911 0.3873 -0.6028 0.6626 0.3383 -0.1901 -0.5575 -0.1230 0.1202 36 FE2 2px 0.0011 -0.0110 0.0015 0.0163 0.0015 -0.0013 0.0002 -0.0038 0.0022 -0.0032 37 FE2 2px 0.0082 -0.0812 0.0114 0.1207 0.0111 -0.0099 0.0017 -0.0285 0.0165 -0.0234 38 FE2 2px -0.0116 -0.0544 0.0087 0.0661 0.0139 -0.0057 -0.0078 -0.0134 0.0072 -0.0425 39 FE2 2px 0.2929 1.2933 0.1103 -1.2964 -0.1624 0.1488 0.0563 0.2092 -0.0861 0.7784 40 FE2 2px 0.9793 0.0829 0.3760 0.4704 -0.0028 0.4053 0.8916 -0.0139 0.0060 0.0048 41 FE2 2pz -0.0007 -0.0001 0.0011 0.0037 -0.0121 0.0095 -0.0051 0.0054 -0.0031 -0.0023 42 FE2 2pz -0.0052 -0.0005 0.0078 0.0275 -0.0898 0.0705 -0.0382 0.0400 -0.0228 -0.0169 43 FE2 2pz -0.0096 0.0367 -0.0373 0.0580 -0.0712 0.0248 -0.0059 0.0197 0.0038 -0.0083 44 FE2 2pz 0.2452 -0.5991 0.4849 -0.9286 1.3482 0.3320 -0.3096 -1.4381 -0.9112 0.2730 45 FE2 2pz 0.6144 -1.4404 1.7380 -1.8064 1.7966 1.3027 -0.6652 -1.3927 0.1766 0.5242 46 FE2 3d0 -0.0082 0.0211 -0.0073 0.0213 -0.0428 0.0071 0.0077 -0.0475 -0.0087 0.0016 47 FE2 3d0 0.0179 0.0253 -0.0209 0.0224 -0.0145 0.0473 -0.0086 -0.0507 -0.0139 0.0031 48 FE2 3d0 0.0739 -1.0926 0.4999 -1.0951 1.3079 -0.2607 -0.4953 0.8668 -0.9650 -0.1245 49 FE2 3d1+ -0.0138 0.0120 -0.0182 -0.0411 -0.0139 0.0061 -0.0042 -0.0262 0.0433 0.0274 50 FE2 3d1+ 0.0005 -0.0388 0.0180 0.0448 0.0061 0.0062 -0.0017 -0.0307 0.0433 0.0023 51 FE2 3d1+ 0.3537 0.2741 -0.0854 0.1389 -0.0426 -0.3303 -0.1744 0.8166 -1.2037 0.4677 52 FE2 3d2+ 0.0018 0.0244 -0.0108 -0.0087 -0.0012 -0.0248 -0.0291 0.0397 -0.0768 -0.0227 53 FE2 3d2+ 0.0201 0.0066 0.0096 0.0311 0.0114 -0.0294 -0.0339 0.0345 -0.0469 0.0337 54 FE2 3d2+ -0.1150 -0.3882 0.1700 -0.1310 -0.0756 0.7176 0.9321 -1.0020 1.7409 0.4432 55 FE2 4f0 0.0005 0.0005 -0.0008 0.0011 0.0004 -0.0005 0.0007 0.0004 0.0013 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 0.0009 0.0001 0.0001 -0.0003 -0.0004 -0.0037 57 FE2 4f2+ -0.0001 -0.0009 0.0011 0.0013 0.0007 0.0004 -0.0002 -0.0008 0.0009 -0.0028 58 FE2 4f3+ 0.0001 0.0010 -0.0006 0.0019 -0.0021 0.0019 -0.0011 0.0000 -0.0012 -0.0004 59 H1 1s -0.0075 0.0034 0.0052 -0.0231 0.0910 -0.0240 0.0291 0.0328 0.0066 -0.1539 60 H1 1s 0.0577 0.0225 -0.0466 -0.2487 0.8516 -0.2545 0.4968 0.1205 0.1615 -2.1315 61 H23 1s 0.0603 -0.0240 -0.0354 -0.0385 0.1160 -0.0800 0.0141 0.0442 0.0737 0.1684 62 H23 1s 0.4114 -0.0861 -0.3728 -0.2574 0.9995 -1.0893 0.1687 0.1824 0.4827 2.1828 63 O1 1s 0.0086 0.0039 -0.0236 -0.0420 0.0800 -0.0203 0.0537 0.0004 -0.0211 -0.0210 64 O1 1s 0.0124 -0.0907 0.1676 0.4775 -0.4427 0.1955 -0.5692 -0.0960 0.0392 0.1700 65 O1 2px 0.0494 0.0140 -0.0497 -0.0425 0.0054 -0.0198 -0.0059 0.0071 -0.0359 0.2189 66 O1 2px 0.0890 -0.0101 -0.0617 -0.1343 -0.0686 -0.0565 -0.0109 0.1369 -0.1043 0.7118 67 O1 2px -0.2388 -0.2920 0.4622 0.4975 -0.7149 0.5218 -0.8471 0.3069 -0.4244 1.7194 68 O1 2pz -0.0594 -0.0016 -0.0459 -0.0788 -0.0731 -0.0838 -0.0312 0.0155 0.0366 0.0031 69 O1 2pz -0.1042 0.0135 -0.1925 -0.1441 -0.1535 -0.1934 -0.0762 0.0559 0.0985 0.0252 70 O1 2pz 0.9807 0.8375 2.9671 -0.4461 0.6420 1.4719 0.6210 -1.0347 1.5475 0.8987 71 O1 3d0 -0.0001 -0.0006 -0.0014 -0.0019 -0.0086 0.0140 0.0003 -0.0046 0.0051 0.0065 72 O1 3d1+ 0.0013 0.0066 0.0138 -0.0048 -0.0027 -0.0036 -0.0010 -0.0022 -0.0002 -0.0001 73 O1 3d2+ 0.0015 -0.0007 0.0002 -0.0022 0.0081 0.0028 -0.0016 0.0043 0.0059 -0.0159 74 O23 1s 0.0565 0.0038 -0.0645 -0.0028 0.1264 -0.0906 0.0044 -0.0730 0.0277 0.0324 75 O23 1s -0.2304 0.0515 0.1567 -0.1068 -0.8428 0.9811 -0.0298 0.3489 -0.2466 -0.2458 76 O23 2px 0.0610 0.0091 -0.0382 -0.0114 -0.1151 0.0341 -0.0191 -0.0825 0.1706 0.0508 77 O23 2px 0.1688 0.0491 -0.1720 -0.0765 -0.2070 0.1159 0.0282 -0.2462 0.3809 0.1706 78 O23 2px -1.3498 -0.9629 0.6156 0.7626 1.4510 -0.8282 0.2523 -1.0836 1.2613 1.3618 79 O23 2py -0.0146 0.0213 0.0232 0.0102 -0.0779 -0.0156 -0.0025 0.1302 -0.1144 0.2084 80 O23 2py 0.0644 0.1257 -0.1023 0.0543 -0.1017 -0.0865 -0.0066 0.2105 -0.4023 0.6975 81 O23 2py 0.7509 0.5890 -0.6735 -0.5591 1.0189 -1.8343 0.4597 -0.0153 -0.7603 1.3253 82 O23 2pz 0.0566 0.0028 0.1141 0.0760 -0.0527 -0.0743 0.1346 0.0722 0.0212 -0.0303 83 O23 2pz 0.1533 0.0880 0.1388 0.2265 -0.0512 -0.1430 0.2946 0.1957 0.0877 -0.0830 84 O23 2pz -1.6895 -2.3730 1.2511 -1.8378 0.0992 1.0876 -1.4024 -0.8828 1.0509 0.3722 85 O23 3d2- 0.0070 -0.0024 -0.0029 -0.0114 0.0103 0.0033 0.0015 0.0210 -0.0042 0.0157 86 O23 3d1- 0.0067 0.0133 -0.0073 0.0028 0.0105 0.0038 -0.0115 0.0038 0.0012 -0.0022 87 O23 3d0 -0.0003 0.0018 0.0007 0.0103 -0.0129 0.0146 -0.0145 -0.0001 -0.0154 -0.0085 88 O23 3d1+ 0.0066 0.0000 -0.0027 0.0080 0.0062 0.0090 0.0091 0.0003 0.0067 0.0018 89 O23 3d2+ 0.0005 0.0085 -0.0042 -0.0090 -0.0098 0.0016 0.0096 0.0044 -0.0185 -0.0082 90 N12 1s 0.0010 -0.0109 0.0523 -0.0237 -0.0308 -0.0458 -0.0339 -0.0324 0.0114 0.0016 91 N12 2px 0.1409 -0.1965 -0.1179 0.0461 -0.0001 -0.0361 -0.0854 0.0290 -0.0032 -0.0439 92 N12 2px 0.5634 -0.8774 -0.4660 0.1198 0.0646 0.0063 -0.3332 0.5081 -0.0621 -0.1442 93 N12 2py 0.0989 0.0667 -0.0602 -0.0059 0.0558 0.0890 -0.0113 0.0565 0.0830 0.0334 94 N12 2py 0.2050 0.0687 -0.1346 -0.1618 0.4195 0.9676 0.1707 0.8119 0.7281 0.0444 95 N12 2pz -0.1252 0.0514 0.0029 0.0487 0.1225 0.0561 0.0096 -0.1448 -0.0703 0.0852 96 N12 2pz -0.3486 0.1665 -0.1600 0.1102 0.7643 0.8147 0.1858 -1.2693 -1.2473 0.3814 97 N3 1s -0.0036 -0.0193 0.0266 -0.0077 -0.0091 0.0109 0.0573 0.0022 -0.0170 0.0030 98 N3 2px 0.1553 -0.0865 0.0277 -0.0481 -0.0669 -0.0590 0.0015 -0.0447 -0.0342 -0.0109 99 N3 2px 0.4713 -0.3837 -0.0432 -0.2215 -0.4249 -0.3159 0.4557 -0.3863 -0.6144 -0.1628 100 N3 2pz 0.0741 0.0049 -0.0746 -0.0369 0.0084 0.0136 -0.0490 -0.0846 -0.0475 -0.0610 101 N3 2pz 0.2568 0.0273 -0.2900 -0.1072 0.1487 0.0688 -0.6581 -0.6903 -0.2744 -0.1493 102 N45 1s 0.0111 0.0035 -0.0277 0.0631 0.0013 -0.0213 0.0371 -0.0135 -0.0006 0.0172 103 N45 2px 0.1006 0.0466 0.1348 0.0260 0.0441 -0.0023 -0.0572 0.0761 -0.0825 -0.0455 104 N45 2px 0.4487 0.3876 0.5928 0.2094 0.1915 -0.2130 -0.5758 0.8976 -1.0160 -0.3573 105 N45 2py 0.0059 -0.0873 0.0148 -0.1428 -0.0179 0.0550 -0.0141 0.0397 0.0079 0.0223 106 N45 2py -0.1973 -0.3740 0.0043 -0.9321 -0.2666 0.4997 -0.0138 0.1812 0.6027 0.0143 107 N45 2pz 0.0414 -0.0175 0.0575 -0.0095 0.0234 0.0575 -0.0016 0.0166 0.0450 -0.0423 108 N45 2pz 0.2263 -0.7773 0.6857 -0.3369 0.6891 0.2898 -0.0167 0.0673 0.1408 -0.0832 109 N6 1s -0.0191 0.0362 -0.0257 -0.0263 -0.0009 -0.0175 -0.0127 -0.0051 -0.0027 -0.0164 110 N6 2px 0.0227 0.0699 -0.0344 0.0092 -0.0143 -0.0113 0.0260 -0.0292 0.0354 0.0260 111 N6 2px 0.0707 0.5138 -0.1772 -0.2776 -0.0346 -0.0109 0.1910 -0.4674 0.3079 0.0013 112 N6 2pz -0.0936 -0.0429 0.0151 -0.0284 0.0294 -0.0066 -0.0539 0.0464 -0.0201 0.0672 113 N6 2pz -0.3880 -0.1783 0.1347 -0.6119 0.3539 -0.1433 -0.4676 0.4188 -0.4979 0.1489 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2644 0.2796 0.3018 0.3491 0.3755 0.3822 0.6494 0.7119 0.7847 0.7962 1 FE1 1s 0.0028 0.0021 0.0176 -0.0112 0.0615 0.0773 0.0342 -0.0033 0.0019 0.0094 2 FE1 1s 0.0017 -0.0017 0.0381 -0.0194 0.1109 0.1384 0.1018 -0.0083 0.0106 0.0093 3 FE1 1s 0.0264 0.0318 0.0497 -0.0538 0.2762 0.3505 -0.0066 -0.0062 -0.0277 0.0792 4 FE1 1s -0.3492 -0.3832 0.1501 0.3470 -1.5228 -2.8090 0.3887 0.0331 0.9420 -0.0121 5 FE1 1s 1.7653 3.3927 0.6473 1.8724 -9.7039 8.7130 2.1149 -0.3090 -4.3999 -0.9785 6 FE1 1s 0.0409 0.1904 -0.3277 0.1760 -0.6569 0.4556 -0.0523 -0.0377 -0.0353 0.0423 7 FE1 2px -0.0011 -0.0004 0.0002 -0.0178 -0.0044 0.0021 0.0022 0.0036 0.0093 -0.0112 8 FE1 2px -0.0077 -0.0033 0.0012 -0.1300 -0.0321 0.0155 0.0167 0.0266 0.0695 -0.0838 9 FE1 2px -0.0349 -0.0002 0.0030 -0.1415 -0.0321 0.0085 -0.0081 -0.0151 -0.0415 0.0559 10 FE1 2px 1.1260 -0.6403 -0.1026 2.2353 0.5250 -0.1266 0.0731 0.3693 0.1660 -0.2399 11 FE1 2px -0.1521 0.4165 -0.0491 1.0454 0.4603 -0.3796 -0.1180 -0.3248 -0.2776 0.3413 12 FE1 2pz 0.0012 0.0014 -0.0040 0.0023 -0.0161 -0.0050 0.0125 -0.0008 0.0111 0.0017 13 FE1 2pz 0.0091 0.0099 -0.0291 0.0165 -0.1182 -0.0364 0.0929 -0.0061 0.0827 0.0125 14 FE1 2pz 0.0082 0.0092 -0.0425 0.0274 -0.1396 -0.1001 -0.0669 0.0076 -0.0704 -0.0556 15 FE1 2pz -0.0108 -0.0491 1.4458 -0.5342 2.6007 2.1561 0.5158 -0.0912 -0.3432 0.3018 16 FE1 2pz -0.2902 -0.7174 0.1972 -0.5195 2.2776 -1.9267 -0.5537 0.1156 0.7527 0.2315 17 FE1 3d0 0.0041 0.0243 -0.0561 0.0237 -0.0773 0.0319 -0.1438 0.0150 -0.2251 -0.2152 18 FE1 3d0 -0.0030 0.0214 -0.0896 0.0027 0.0028 0.0291 0.1949 -0.0195 0.3135 0.3121 19 FE1 3d0 -0.2729 -0.9567 -0.5100 -0.2481 0.7112 -3.0864 -1.2966 0.2334 0.8361 -0.5575 20 FE1 3d1+ -0.0854 -0.0030 0.0044 0.0094 -0.0048 0.0024 -0.0112 -0.0210 -0.0859 0.1542 21 FE1 3d1+ -0.0873 -0.0236 0.0006 0.0501 0.0202 -0.0066 0.0555 0.0791 0.2926 -0.4291 22 FE1 3d1+ 1.4796 1.2733 -0.0612 -2.3100 -0.1168 -0.2400 -0.1302 -0.4905 -0.4899 0.6366 23 FE1 3d2+ -0.0566 -0.0820 -0.0037 -0.0047 -0.0092 -0.0038 0.0011 0.0509 0.0193 -0.0032 24 FE1 3d2+ -0.0861 -0.1013 0.0043 -0.0049 -0.0279 0.0284 -0.0255 -0.1025 -0.1295 0.1038 25 FE1 3d2+ 1.9250 2.3254 -0.0066 0.6701 0.5860 -0.3470 0.0400 -0.2992 0.1489 -0.0097 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 0.0005 -0.0036 0.0004 -0.0030 -0.0032 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 -0.0008 -0.0005 0.0008 -0.0008 0.0021 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 0.0003 0.0006 0.0005 -0.0003 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0030 0.0018 0.0004 -0.0001 0.0008 0.0009 30 FE2 1s -0.0062 0.0012 -0.0929 -0.0012 0.0116 -0.0226 0.0100 0.0016 0.0026 -0.0042 31 FE2 1s -0.0121 0.0052 -0.1954 -0.0044 0.0329 -0.0566 0.0696 0.0031 -0.0366 -0.0282 32 FE2 1s -0.0250 -0.0079 -0.3230 0.0038 0.0056 -0.0453 -0.1784 0.0083 0.1965 0.0645 33 FE2 1s 0.1362 0.3193 2.4950 0.1680 -0.6975 0.8617 1.8531 -0.1825 -1.0834 0.1227 34 FE2 1s -1.5585 -3.3493 -0.5227 -1.9787 9.6476 -8.7185 -2.5332 0.3588 4.4821 0.9113 35 FE2 1s -0.0677 -0.1941 0.0874 -0.1798 0.8571 -0.3367 -0.1602 0.0415 0.0390 -0.0231 36 FE2 2px 0.0114 -0.0099 -0.0008 0.0121 0.0028 0.0001 -0.0002 -0.0185 0.0026 -0.0026 37 FE2 2px 0.0847 -0.0735 -0.0058 0.0902 0.0207 0.0006 -0.0015 -0.1404 0.0195 -0.0196 38 FE2 2px 0.0512 -0.0315 -0.0017 0.0602 0.0109 -0.0003 0.0026 0.0949 -0.0114 0.0134 39 FE2 2px -0.7608 0.2385 0.0398 -1.8908 -0.5043 0.1378 -0.0634 -0.4377 -0.1552 0.1681 40 FE2 2px -0.9060 0.7142 0.0573 -0.6507 -0.0590 -0.0803 0.0411 0.6347 0.0634 -0.1537 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0104 0.0130 -0.0232 0.0008 0.0071 -0.0013 42 FE2 2pz 0.0000 0.0212 -0.0886 0.0195 -0.0774 0.0973 -0.1756 0.0063 0.0541 -0.0098 43 FE2 2pz -0.0072 0.0090 -0.1414 0.0094 -0.0314 -0.0136 0.0913 -0.0042 0.0011 0.0244 44 FE2 2pz 0.1001 -0.0951 3.0451 -0.3384 1.4916 0.4141 0.4304 -0.0679 -0.1952 0.2698 45 FE2 2pz -0.3881 -0.8369 -0.0549 -0.5277 2.6713 -1.9614 -0.1460 0.0708 0.3525 -0.0330 46 FE2 3d0 -0.0095 -0.0190 0.0716 -0.0179 0.1427 -0.0190 -0.1258 0.0242 -0.2787 -0.2353 47 FE2 3d0 -0.0114 -0.0040 -0.0773 0.0046 -0.0411 0.0466 0.2502 -0.0497 0.6272 0.5326 48 FE2 3d0 0.5861 0.8350 1.8526 0.1305 -1.6454 2.5422 0.4952 -0.0944 -2.1601 -0.7980 49 FE2 3d1+ -0.0003 -0.0506 0.0032 -0.0141 -0.0265 0.0286 -0.0044 -0.1970 0.0309 -0.1608 50 FE2 3d1+ 0.0281 -0.0249 0.0011 0.0412 -0.0039 0.0134 0.0199 0.6553 -0.1068 0.3921 51 FE2 3d1+ 0.0460 1.6716 -0.0936 -1.7446 0.2901 -0.6589 -0.0968 -1.0628 0.0348 -0.2745 52 FE2 3d2+ 0.0406 -0.0140 -0.0124 -0.0139 0.0426 -0.0553 -0.0118 -0.0490 -0.0176 0.2149 53 FE2 3d2+ 0.0406 0.0088 0.0028 0.0087 -0.0389 0.0537 0.0265 0.2490 0.0153 -0.4621 54 FE2 3d2+ -1.6896 0.0649 0.2348 0.0560 -0.5622 0.6364 0.0314 -0.0910 0.1076 0.3239 55 FE2 4f0 -0.0004 -0.0001 -0.0004 0.0002 -0.0021 -0.0047 0.0006 -0.0002 0.0048 0.0023 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0007 -0.0006 0.0000 0.0020 -0.0004 0.0010 57 FE2 4f2+ 0.0025 -0.0021 -0.0003 0.0016 0.0001 0.0002 0.0000 0.0016 0.0002 -0.0007 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 0.0006 0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0598 0.0168 -0.0407 -0.0158 0.0174 -0.0169 0.0755 0.0758 0.0069 0.1653 60 H1 1s -0.9381 0.6598 -1.0260 -0.0117 0.8643 0.5667 -0.3383 -0.0740 -0.0366 -0.2793 61 H23 1s 0.0621 -0.0256 -0.0802 -0.0036 -0.0091 0.0510 0.1682 -0.0985 0.2128 -0.0078 62 H23 1s 0.7926 -0.6527 -2.1903 -0.3731 1.3341 1.6024 -0.6988 0.1476 -0.2566 0.0046 63 O1 1s -0.0466 0.0491 0.0070 0.0415 -0.0044 -0.0394 -0.0195 0.0141 -0.0129 0.0021 64 O1 1s 0.5784 -0.8104 0.0994 -0.5047 -0.1642 0.1262 -0.0212 0.1592 -0.0431 0.2100 65 O1 2px 0.0629 -0.0595 0.1493 0.0112 -0.1264 -0.1453 0.0731 0.0503 -0.0059 0.0769 66 O1 2px 0.1648 -0.1130 0.4601 0.1478 -0.3750 -0.3608 0.0038 0.0687 -0.1127 0.0016 67 O1 2px 1.4390 -1.7844 1.0169 -0.5133 -1.1420 -0.3245 0.2672 0.0566 -0.1173 -0.0707 68 O1 2pz -0.0911 0.0172 0.1133 -0.1561 0.0416 0.0636 0.0215 0.0501 0.0120 -0.0409 69 O1 2pz -0.2541 0.0569 0.2556 -0.5088 0.1203 0.0962 0.0535 0.0329 -0.0536 0.0163 70 O1 2pz -2.0406 -1.7227 -0.7512 -0.7257 1.2701 -2.1358 -0.8436 0.6013 1.7973 0.1405 71 O1 3d0 0.0035 0.0083 0.0033 0.0034 0.0032 0.0076 -0.0224 -0.0005 -0.0277 -0.0385 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0122 0.0054 0.0103 0.0236 -0.0002 -0.0048 73 O1 3d2+ 0.0011 -0.0042 0.0028 -0.0071 -0.0066 -0.0071 0.0217 0.0183 0.0088 0.0473 74 O23 1s 0.0495 -0.0520 -0.0001 -0.0288 -0.0398 -0.0618 -0.0390 -0.0066 -0.0040 -0.0255 75 O23 1s -0.5997 0.7974 0.3291 0.4836 0.2221 -0.0861 0.0055 -0.1598 0.2863 -0.0041 76 O23 2px 0.1209 0.0036 -0.1574 -0.0529 0.1014 0.1761 -0.0603 -0.0811 0.0720 -0.2174 77 O23 2px 0.2586 0.1236 -0.4676 -0.0834 0.3447 0.4372 -0.0199 0.1420 -0.1037 0.3369 78 O23 2px 1.4407 -0.4618 -1.0058 -0.4563 0.1863 1.3926 -0.2079 -0.2617 0.3313 0.1350 79 O23 2py -0.0303 -0.0523 -0.2739 -0.0209 0.2151 0.2399 -0.1557 0.1203 -0.1264 0.1539 80 O23 2py -0.0842 -0.1576 -0.8333 0.0125 0.6539 0.6726 -0.0166 -0.0147 0.1235 0.0161 81 O23 2py 0.6722 -1.7553 -2.0932 -0.6872 1.1853 1.1511 -0.4710 0.2336 -0.0068 0.1522 82 O23 2pz 0.0993 -0.0465 0.2187 0.1183 0.1754 0.1191 0.0386 -0.0507 -0.0328 0.0344 83 O23 2pz 0.2818 -0.1405 0.4950 0.3817 0.4923 0.1967 0.1042 -0.0341 -0.1219 0.0333 84 O23 2pz 0.5699 -1.0746 -2.0257 -0.3507 4.7166 -6.2251 -1.8643 -0.2637 3.2123 0.6774 85 O23 3d2- -0.0089 0.0066 0.0051 0.0126 -0.0041 -0.0146 0.0386 -0.0111 0.0492 0.0394 86 O23 3d1- 0.0059 0.0145 -0.0167 -0.0080 -0.0260 -0.0084 -0.0112 0.0377 0.0214 -0.0133 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0033 0.0134 0.0007 -0.0470 0.0082 -0.0571 -0.0323 88 O23 3d1+ -0.0101 -0.0109 -0.0076 0.0137 -0.0222 0.0065 -0.0094 -0.0134 -0.0038 -0.0134 89 O23 3d2+ -0.0147 0.0087 -0.0045 0.0093 0.0155 -0.0063 -0.0255 0.0302 -0.0451 0.0449 90 N12 1s -0.0136 0.0171 -0.0052 0.0495 -0.0004 -0.0188 0.0558 0.0163 0.0764 -0.0569 91 N12 2px -0.0741 -0.0748 -0.0160 0.0501 -0.0069 -0.0900 -0.2228 0.0070 -0.1388 0.0213 92 N12 2px -0.9990 -1.3582 0.1238 -0.1555 0.2464 -0.0904 0.1789 0.2787 0.5641 -0.4716 93 N12 2py 0.0416 0.0554 -0.0286 0.0398 -0.0138 -0.1800 -0.4505 -0.0850 -0.4454 0.3019 94 N12 2py 1.0458 0.5015 0.1869 -0.2386 0.8857 -0.5506 0.1959 0.0784 0.6894 -0.3576 95 N12 2pz -0.0694 0.0093 -0.0270 0.0869 -0.0392 -0.0652 -0.2328 -0.0877 -0.2596 0.2278 96 N12 2pz -0.3386 -0.2964 -0.0576 0.4513 -0.1150 0.8173 0.8028 0.1287 0.5261 -0.2361 97 N3 1s 0.0109 -0.0214 -0.0048 -0.0459 -0.0198 -0.0072 0.0080 -0.0219 -0.0362 0.0547 98 N3 2px 0.0196 0.0384 0.0156 0.0203 0.0085 0.0857 0.1361 -0.0731 -0.0723 0.1756 99 N3 2px 0.6039 0.3371 -0.1504 0.0632 -0.2948 0.2348 0.1147 0.1222 0.1017 -0.3253 100 N3 2pz 0.0561 -0.0004 -0.0353 -0.0788 -0.0006 -0.0974 -0.1086 0.1520 0.1926 -0.3035 101 N3 2pz 0.2252 0.6278 -0.0179 -0.2598 0.0400 0.2998 0.3410 -0.3521 -0.3239 0.6485 102 N45 1s -0.0236 0.0401 0.0238 -0.0264 0.0086 -0.0172 0.0758 -0.0890 -0.0456 -0.0204 103 N45 2px 0.0246 0.0355 0.0835 -0.0418 -0.0767 0.1143 -0.3104 0.0145 0.1679 0.0031 104 N45 2px 0.7338 0.1402 -0.2266 -0.2137 -0.2680 0.0550 0.3676 -0.7274 -0.4997 -0.3230 105 N45 2py -0.0282 0.0459 0.1606 0.0307 -0.1412 0.2391 -0.5263 0.4915 0.2666 0.1527 106 N45 2py -0.3892 -0.1879 -0.1362 0.2692 -1.0779 0.9209 0.7047 -0.5457 -0.8876 -0.2316 107 N45 2pz 0.0192 -0.0784 -0.1017 -0.0004 -0.0010 -0.0384 0.2873 -0.3188 -0.2324 -0.0787 108 N45 2pz -0.0402 0.0091 0.5736 0.3332 -0.6013 0.8123 -0.6463 0.6706 0.0842 0.0064 109 N6 1s 0.0274 -0.0364 0.0103 0.0244 -0.0005 0.0037 0.0426 0.0833 -0.0365 0.0011 110 N6 2px -0.0503 0.0086 -0.0839 -0.0248 0.0348 -0.0844 0.3363 0.4058 -0.2399 0.0084 111 N6 2px -0.1916 -0.5325 0.1368 -0.0596 0.3242 -0.2081 -0.4353 -0.7459 0.5743 0.1765 112 N6 2pz -0.0133 0.0863 -0.0468 -0.0273 0.0137 -0.0368 0.1550 0.2989 -0.1251 -0.0521 113 N6 2pz 0.3131 0.3292 0.2326 -0.3282 -0.1704 0.1606 -0.3911 -0.6625 0.0895 -0.0692 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8341 0.8897 0.9947 1.0855 1.1539 1.1794 1.2087 1.2140 1.2471 1.2695 1 FE1 1s -0.0034 -0.0015 0.0018 -0.0018 0.0145 -0.0040 -0.0042 -0.0395 -0.0003 0.0152 2 FE1 1s 0.0478 0.0327 0.0108 -0.0059 0.0385 -0.0074 -0.0081 -0.0974 -0.0034 0.0347 3 FE1 1s -0.2575 -0.1678 -0.0234 0.0020 0.0359 -0.0167 -0.0223 -0.1048 0.0099 0.0546 4 FE1 1s 1.3155 1.1796 0.1362 0.0135 -0.9313 -0.0583 0.1847 0.9697 0.0435 -0.2007 5 FE1 1s -2.6496 -3.8210 -0.3827 0.0012 -1.5584 -0.1961 -0.1783 1.6961 0.2519 -1.0978 6 FE1 1s 0.1042 0.0705 -0.0066 -0.0089 0.1433 -0.1374 0.0053 -0.1847 -0.0217 -0.0817 7 FE1 2px 0.0040 -0.0127 -0.0007 0.0027 0.0009 -0.0005 0.0053 -0.0013 0.0002 -0.0046 8 FE1 2px 0.0298 -0.0953 -0.0054 0.0201 0.0070 -0.0034 0.0405 -0.0099 0.0017 -0.0350 9 FE1 2px -0.0036 0.0464 0.0002 -0.0089 0.0007 -0.0118 -0.0248 0.0105 0.0076 0.0295 10 FE1 2px -0.1435 0.1060 0.2188 0.1331 -0.1186 0.3546 -0.1922 -0.1301 0.0608 0.0515 11 FE1 2px -0.1563 0.4440 -0.1367 0.0311 0.0625 -0.2426 0.2208 0.1464 -0.2120 -0.1059 12 FE1 2pz 0.0148 0.0125 0.0020 -0.0002 -0.0002 0.0040 0.0014 0.0034 -0.0026 -0.0016 13 FE1 2pz 0.1107 0.0938 0.0152 -0.0018 -0.0015 0.0308 0.0107 0.0258 -0.0195 -0.0122 14 FE1 2pz 0.0164 -0.0193 -0.0054 0.0020 -0.0140 -0.0076 0.0012 0.0490 0.0120 -0.0201 15 FE1 2pz -0.8874 -0.5914 -0.0759 -0.0263 0.7442 -0.1709 -0.1677 -1.3731 0.0076 0.4864 16 FE1 2pz -0.2469 0.1363 0.0249 0.0198 0.1478 0.2186 -0.0293 -0.2133 -0.0982 0.1938 17 FE1 3d0 0.2315 0.0468 0.0039 -0.0057 0.0206 -0.0768 -0.0381 -0.3492 -0.0087 0.1159 18 FE1 3d0 -0.3656 -0.0841 -0.0066 0.0138 -0.1494 0.1553 0.0932 0.8576 0.0234 -0.2911 19 FE1 3d0 1.5281 1.0856 0.1491 0.0114 0.3631 0.3995 -0.0085 -0.4194 -0.2495 0.1892 20 FE1 3d1+ 0.0393 -0.0198 0.3018 -0.0985 -0.0912 0.2630 -0.0504 -0.0575 -0.1451 -0.0017 21 FE1 3d1+ -0.0356 -0.0780 -0.6217 0.1744 0.2126 -0.6049 0.0747 0.1322 0.3389 0.0526 22 FE1 3d1+ 0.0120 0.4599 0.7609 -0.3407 0.0434 -0.0711 0.2787 0.0736 0.0802 0.3562 23 FE1 3d2+ 0.0391 -0.1075 0.4002 -0.2438 0.0865 -0.2270 0.0414 0.0614 0.1426 0.0996 24 FE1 3d2+ -0.1058 0.2898 -0.8384 0.5540 -0.1968 0.5106 -0.0732 -0.1314 -0.3591 -0.2949 25 FE1 3d2+ 0.2222 -0.2174 1.1359 -0.7107 0.1204 -0.2471 0.1463 0.0597 0.4937 0.7684 26 FE1 4f0 0.0038 0.0019 0.0003 0.0001 -0.0024 0.0009 0.0009 0.0064 -0.0001 -0.0019 27 FE1 4f1+ 0.0010 -0.0007 0.0010 0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 0.0004 28 FE1 4f2+ 0.0005 -0.0015 0.0019 0.0008 -0.0009 0.0028 0.0014 -0.0010 -0.0020 -0.0016 29 FE1 4f3+ -0.0006 0.0002 -0.0002 0.0001 0.0003 -0.0012 -0.0001 -0.0030 0.0003 0.0019 30 FE2 1s 0.0151 0.0156 0.0033 0.0008 -0.0067 0.0127 0.0079 0.0536 -0.0003 -0.0154 31 FE2 1s 0.0345 0.0294 0.0084 0.0023 -0.0182 0.0373 0.0227 0.1589 0.0053 -0.0354 32 FE2 1s 0.0588 0.0867 0.0088 0.0011 -0.0049 0.0155 0.0103 0.0433 -0.0300 -0.0627 33 FE2 1s -1.0512 -0.8622 -0.1259 -0.0159 -0.5901 -0.6162 -0.1049 -0.6397 0.2646 0.3962 34 FE2 1s 2.5518 3.6458 0.3969 0.0060 1.1117 0.0896 0.1337 -1.9766 -0.3956 1.0195 35 FE2 1s -0.1043 -0.0432 0.0009 0.0077 0.0751 0.1938 0.0023 0.2481 0.0623 0.1141 36 FE2 2px 0.0021 -0.0066 0.0064 0.0041 -0.0005 0.0022 0.0065 -0.0007 -0.0037 -0.0053 37 FE2 2px 0.0162 -0.0506 0.0488 0.0315 -0.0039 0.0168 0.0502 -0.0052 -0.0286 -0.0408 38 FE2 2px -0.0127 0.0381 -0.0270 -0.0480 0.0005 -0.0061 -0.0424 0.0004 0.0311 0.0285 39 FE2 2px 0.0860 -0.0490 -0.0955 0.4433 -0.0328 0.1027 -0.0668 -0.0559 0.1601 0.0641 40 FE2 2px -0.1672 0.1985 -0.1949 -0.2796 0.0284 -0.1244 -0.1802 0.1223 -0.4731 0.0376 41 FE2 2pz 0.0091 0.0051 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 0.0003 0.0000 42 FE2 2pz 0.0693 0.0393 0.0035 0.0003 -0.0241 -0.0011 0.0007 0.0139 0.0021 -0.0002 43 FE2 2pz -0.0453 -0.0140 -0.0009 0.0011 -0.0058 0.0140 0.0103 0.0698 -0.0061 -0.0374 44 FE2 2pz -0.6609 -0.3978 -0.0539 -0.0200 0.0542 -0.5153 -0.1628 -1.4589 0.0960 0.6231 45 FE2 2pz 0.3832 0.5463 0.0535 0.0019 0.2405 0.1601 0.0322 -0.0046 0.1461 0.4565 46 FE2 3d0 0.1757 0.0247 0.0073 0.0041 -0.1466 0.0162 0.0253 0.2062 -0.0084 -0.0877 47 FE2 3d0 -0.3950 -0.0422 -0.0167 -0.0116 0.3520 -0.0904 -0.0765 -0.6639 0.0206 0.2788 48 FE2 3d0 -0.6515 -1.2885 -0.1341 -0.0086 -0.1644 -0.1568 -0.1022 -0.1334 -0.0750 -0.4247 49 FE2 3d1+ -0.1546 0.1719 -0.0883 -0.3922 -0.0430 0.1081 -0.0074 -0.0422 0.0599 0.0561 50 FE2 3d1+ 0.3233 -0.3572 0.1715 0.9514 0.0992 -0.2547 -0.0020 0.1105 -0.1845 -0.1470 51 FE2 3d1+ -0.3643 0.6752 0.2457 -0.3128 -0.0153 0.0856 0.5793 -0.0766 0.3008 0.3964 52 FE2 3d2+ 0.2592 -0.2621 -0.2328 -0.2235 -0.0131 0.0205 -0.0934 -0.0076 0.0351 0.0018 53 FE2 3d2+ -0.6250 0.6892 0.5409 0.5337 0.0333 -0.0563 0.2367 0.0313 -0.1338 -0.0074 54 FE2 3d2+ 0.8090 -1.3611 -0.4894 -0.1458 -0.0327 0.0277 -0.8606 -0.0050 -0.0574 -0.0892 55 FE2 4f0 -0.0002 0.0016 0.0004 0.0005 -0.0022 0.0015 0.0015 0.0081 0.0001 -0.0028 56 FE2 4f1+ -0.0001 0.0008 0.0016 -0.0034 -0.0005 0.0014 0.0009 -0.0004 -0.0021 0.0025 57 FE2 4f2+ -0.0008 0.0017 -0.0014 -0.0027 0.0005 -0.0019 -0.0029 0.0009 -0.0003 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0007 0.0008 0.0043 0.0007 -0.0016 59 H1 1s -0.0292 0.1346 0.1022 0.2348 -0.7950 0.1601 -0.3260 -0.2735 0.6228 0.3840 60 H1 1s -0.0988 0.0509 -0.3870 -0.6709 1.5366 -0.5509 0.6947 0.5806 -1.3241 -0.8676 61 H23 1s -0.0299 -0.1102 -0.0702 -0.2226 -1.1621 -0.9256 0.3439 0.1365 -0.5330 -0.2457 62 H23 1s 0.1585 -0.1439 0.3485 0.6518 2.0215 2.0470 -0.7339 -0.4826 0.9872 0.4949 63 O1 1s 0.0033 0.0144 0.0380 0.1227 -0.0254 0.0655 -0.0166 -0.0321 0.0108 0.0126 64 O1 1s -0.1245 0.0970 -0.0015 0.0483 -0.2068 -0.0131 -0.0598 -0.0927 0.2435 0.0502 65 O1 2px 0.0237 -0.0049 0.0646 0.0356 0.2512 0.0036 0.0390 0.1004 -0.2667 -0.0913 66 O1 2px 0.0485 0.0257 0.0973 0.3261 -0.2725 0.2152 -0.0154 -0.1329 0.0938 0.0099 67 O1 2px 0.1137 -0.0731 0.2931 0.6995 -0.9366 0.5596 -0.4026 -0.5124 0.8987 0.4392 68 O1 2pz -0.0085 -0.0019 0.1013 0.0833 0.0068 -0.0623 0.0706 0.1201 0.0296 -0.1487 69 O1 2pz -0.1263 -0.1416 -0.0188 0.1501 0.1363 -0.2208 -0.0429 -0.1693 0.0346 0.3296 70 O1 2pz 1.4741 0.8469 -0.4819 0.1450 0.2705 0.2548 -0.3231 -0.5041 -0.2247 -0.3963 71 O1 3d0 -0.0004 0.0169 -0.0222 0.0154 0.0429 -0.0156 0.0219 0.0058 -0.0670 -0.0391 72 O1 3d1+ -0.0168 -0.0184 0.0192 0.0520 0.0314 -0.0690 0.0136 -0.0160 0.0248 0.0200 73 O1 3d2+ -0.0099 0.0173 0.0276 0.0495 -0.1109 0.0294 -0.0565 -0.0333 0.0764 0.0525 74 O23 1s 0.0159 -0.0003 -0.0390 -0.1207 0.0195 -0.0869 0.0150 0.0216 0.0053 0.0143 75 O23 1s -0.1738 -0.2077 -0.0046 -0.0388 -0.3590 -0.2154 0.0523 -0.0144 -0.2470 -0.0150 76 O23 2px -0.0835 0.0265 -0.1286 0.1079 -0.1850 -0.2027 -0.0356 0.0223 -0.0067 0.0326 77 O23 2px 0.0065 0.0120 0.1795 0.0172 0.1149 0.2544 -0.0108 -0.0309 -0.1284 -0.1016 78 O23 2px 0.6617 -1.3716 0.6972 0.0905 0.5059 0.8526 -0.5068 -0.3116 0.9406 0.7354 79 O23 2py 0.0876 -0.0673 0.1527 -0.0153 -0.3534 -0.2328 0.0509 0.0022 -0.2088 -0.0076 80 O23 2py -0.1905 -0.0226 0.0070 0.3636 0.1925 0.4361 0.0118 -0.0831 0.0094 -0.1017 81 O23 2py -0.4970 0.7299 -0.0855 0.7401 0.9710 1.0455 -0.1640 -0.1578 0.4515 0.0110 82 O23 2pz 0.0337 0.0125 -0.0924 -0.0846 -0.0808 0.1081 -0.0370 0.2026 -0.0753 -0.1339 83 O23 2pz -0.3227 -0.2060 -0.0282 -0.1504 0.0574 0.1555 -0.0694 -0.5591 0.0808 0.2892 84 O23 2pz 2.3473 3.6932 0.9701 -0.1461 0.8075 -0.0984 0.6194 -0.6843 -0.2706 0.8484 85 O23 3d2- -0.0006 -0.0391 0.0166 -0.0491 -0.1352 -0.1172 0.0466 0.0271 -0.0644 -0.0304 86 O23 3d1- 0.0419 -0.0056 -0.0191 0.0630 0.0013 -0.0330 0.0165 0.0684 0.0116 -0.0306 87 O23 3d0 0.0479 -0.0177 0.0197 -0.0156 0.0602 0.0482 -0.0286 -0.0450 0.0557 0.0397 88 O23 3d1+ -0.0089 0.0303 0.0814 -0.0041 0.0026 -0.0243 0.0180 0.0452 0.0128 -0.0061 89 O23 3d2+ 0.0567 -0.0373 0.0764 0.0097 0.0807 0.0605 -0.0420 -0.0065 0.0200 0.0237 90 N12 1s 0.0815 0.0113 0.0105 -0.0040 0.0004 0.0126 -0.0017 0.0007 0.0036 0.0057 91 N12 2px -0.2780 -0.1203 -0.1654 0.0955 0.0902 -0.2627 -0.2481 0.0068 0.1237 0.1799 92 N12 2px 0.4324 0.1283 -0.2089 0.1169 0.1252 0.0997 0.1113 -0.1349 -0.1784 -0.2273 93 N12 2py -0.5126 -0.1157 0.0607 -0.0829 0.0307 -0.0990 0.2270 -0.1842 -0.0901 -0.1619 94 N12 2py 0.8164 0.4010 0.4009 -0.1693 0.2647 0.0689 -0.0946 -0.1517 0.2550 0.4708 95 N12 2pz -0.2997 -0.0548 -0.1113 0.0307 -0.0896 -0.0666 -0.0582 0.3072 0.1130 0.0405 96 N12 2pz 0.4866 0.0942 -0.0347 0.0185 -0.0289 -0.1038 -0.0117 -0.1390 0.0581 -0.1129 97 N3 1s 0.0227 0.0731 -0.0031 0.0031 0.0076 -0.0180 0.0082 0.0109 0.0003 -0.0055 98 N3 2px 0.1165 0.2760 0.0902 -0.0288 -0.1077 0.2095 0.0855 0.0451 -0.2571 -0.1837 99 N3 2px -0.2537 -0.4459 0.0995 -0.0835 -0.0212 -0.2785 -0.0197 0.1342 0.3777 0.1978 100 N3 2pz -0.1781 -0.4439 0.0680 0.0009 -0.1824 0.3838 -0.0382 -0.0829 -0.2175 -0.0919 101 N3 2pz 0.2478 0.7991 0.0847 -0.0601 0.1229 -0.4437 0.1793 0.1676 0.1485 0.0809 102 N45 1s -0.0119 -0.0525 0.0098 0.0171 0.0014 0.0013 0.0024 -0.0059 0.0185 0.0042 103 N45 2px 0.0095 0.1747 0.0027 -0.0564 0.0272 -0.0997 -0.7473 0.4131 -0.6133 0.6429 104 N45 2px -0.3072 -0.0521 0.0705 -0.0427 -0.0395 0.1467 0.8617 -0.2115 0.6673 -0.6427 105 N45 2py 0.1204 0.1669 -0.1984 -0.2216 -0.0708 0.2816 0.6735 0.2158 0.2862 0.2285 106 N45 2py -0.0147 -0.9939 -0.1228 0.1159 -0.0167 -0.0509 -0.7549 0.0423 -0.1115 -0.3727 107 N45 2pz -0.0088 -0.2536 0.0186 0.2206 0.0051 0.2600 0.4075 0.5548 0.1013 0.7345 108 N45 2pz 0.1383 0.0551 -0.0791 -0.0888 0.0578 -0.2702 -0.4239 -0.5345 -0.3763 -0.9136 109 N6 1s -0.0247 0.0093 -0.0143 -0.0172 0.0008 -0.0023 -0.0079 0.0032 -0.0101 0.0049 110 N6 2px -0.1244 0.0225 -0.1981 -0.2234 -0.0152 -0.0154 0.1755 -0.1725 -0.2656 0.3014 111 N6 2px 0.3506 -0.0195 0.0282 0.0817 -0.0067 0.0665 -0.1716 -0.0761 0.3493 -0.2211 112 N6 2pz -0.0976 0.0534 -0.0326 -0.2225 0.0189 0.0676 -0.3895 0.2794 0.3027 -0.3086 113 N6 2pz 0.1050 0.0135 0.0939 0.0872 0.0015 -0.0195 0.3972 -0.3330 -0.1382 0.2384 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2995 1.3207 1.3276 1.3879 1.4156 1.4430 1.4604 1.6375 2.1293 1 FE1 1s -0.0371 -0.0043 0.0013 -0.0030 -0.0070 0.0000 -0.0055 0.0014 0.0228 -0.0357 2 FE1 1s -0.0941 -0.0072 -0.0081 0.0128 -0.0259 -0.0024 -0.0431 0.0094 0.0117 -0.1477 3 FE1 1s -0.0901 -0.0288 0.0581 -0.1048 0.0212 0.0134 0.1441 -0.0273 0.3047 0.1500 4 FE1 1s 0.2564 0.1337 -0.3347 0.5794 -0.0344 -0.0339 -0.7492 0.1390 -2.0185 -0.5234 5 FE1 1s 2.5605 0.3734 0.0308 0.2184 0.6141 0.1077 4.5258 -0.9319 0.8236 -3.7763 6 FE1 1s 0.2504 0.0545 -0.1431 0.2269 0.0648 -0.0008 0.1732 -0.0311 0.1160 -0.3979 7 FE1 2px 0.0006 -0.0003 -0.0083 -0.0028 0.0100 0.0373 -0.0025 0.0092 0.0004 -0.0007 8 FE1 2px 0.0045 -0.0023 -0.0636 -0.0211 0.0767 0.2867 -0.0190 0.0704 0.0034 -0.0051 9 FE1 2px -0.0034 0.0233 0.0788 0.0239 -0.0532 -0.2488 0.0237 -0.0175 -0.0031 0.0063 10 FE1 2px 0.0953 -0.1544 -0.3960 -0.0915 0.0095 0.7043 -0.2490 -1.0408 0.0173 -0.0161 11 FE1 2px -0.1461 -0.4111 0.1969 0.0887 -0.2323 0.1030 0.0208 0.2154 -0.0172 0.0039 12 FE1 2pz -0.0009 -0.0002 0.0018 -0.0031 -0.0040 0.0013 0.0149 -0.0018 0.0184 -0.0137 13 FE1 2pz -0.0069 -0.0017 0.0140 -0.0242 -0.0307 0.0104 0.1147 -0.0142 0.1428 -0.1082 14 FE1 2pz 0.0662 0.0120 -0.0216 0.0388 0.0293 -0.0072 -0.0634 0.0062 -0.2095 0.0971 15 FE1 2pz -0.9295 -0.1768 0.1798 -0.3690 -0.0108 0.0392 0.3123 -0.0520 1.3015 0.8812 16 FE1 2pz -0.5085 -0.1535 0.3564 -0.5952 -0.1802 -0.0208 -0.8632 0.1645 -0.2506 1.1934 17 FE1 3d0 -0.2580 -0.0434 0.0440 -0.0791 -0.0356 -0.0107 -0.2075 0.0380 0.0859 0.0353 18 FE1 3d0 0.6426 0.1101 -0.1034 0.1921 0.0843 0.0262 0.5437 -0.1002 -0.1758 -0.1920 19 FE1 3d0 -0.6525 -0.1930 0.4415 -0.7381 -0.2869 0.0127 -0.8214 0.1754 -1.1988 -0.0625 20 FE1 3d1+ 0.0149 -0.2161 -0.1567 -0.0267 0.2478 0.0196 -0.0180 0.0407 0.0039 -0.0001 21 FE1 3d1+ -0.0219 0.5497 0.4829 0.1328 -0.5223 -0.3949 0.0873 -0.0242 -0.0094 0.0015 22 FE1 3d1+ 0.2305 -0.6345 0.1915 -0.0820 0.3639 -0.1011 0.0408 0.6919 -0.0111 0.0162 23 FE1 3d2+ 0.0600 0.0495 0.0132 -0.0640 -0.1543 -0.0023 0.0154 0.0392 -0.0036 0.0001 24 FE1 3d2+ -0.1672 -0.1687 -0.0698 0.1328 0.3403 0.2492 -0.0705 -0.1639 0.0089 -0.0009 25 FE1 3d2+ 0.5038 -0.6058 0.4499 0.1239 -0.1596 -0.2682 -0.0649 -0.3789 -0.0019 0.0018 26 FE1 4f0 0.0040 0.0002 -0.0003 0.0001 0.0003 0.0012 0.0129 -0.0019 0.0083 -0.0090 27 FE1 4f1+ -0.0005 -0.0002 0.0037 0.0033 -0.0039 -0.0117 0.0004 -0.0055 0.0001 0.0002 28 FE1 4f2+ -0.0007 -0.0001 0.0027 0.0024 0.0032 0.0129 -0.0026 -0.0067 0.0004 -0.0001 29 FE1 4f3+ -0.0040 -0.0001 0.0000 -0.0009 0.0012 0.0008 0.0088 -0.0015 0.0069 -0.0048 30 FE2 1s 0.0325 0.0068 -0.0094 0.0162 -0.0028 -0.0012 -0.0095 0.0033 0.0347 -0.1796 31 FE2 1s 0.0775 0.0188 -0.0305 0.0504 -0.0038 -0.0010 -0.0083 0.0061 0.0753 -0.7090 32 FE2 1s 0.1179 0.0131 0.0036 0.0029 -0.0264 -0.0150 -0.1168 0.0229 0.1849 0.5626 33 FE2 1s -0.6902 -0.0472 -0.1757 0.2456 0.2865 0.0671 0.7100 -0.1671 -1.2176 -0.0704 34 FE2 1s -2.3926 -0.4264 0.2313 -0.6275 -0.6899 -0.1131 -4.4729 0.9271 -0.6483 4.3201 35 FE2 1s -0.2973 -0.0443 0.0811 -0.1358 -0.0431 0.0001 -0.1948 0.0345 0.0430 0.2904 36 FE2 2px -0.0026 0.0042 -0.0075 -0.0046 0.0077 0.0431 -0.0025 0.0125 0.0009 0.0026 37 FE2 2px -0.0204 0.0324 -0.0581 -0.0359 0.0599 0.3367 -0.0194 0.0980 0.0071 0.0208 38 FE2 2px 0.0168 -0.0434 0.0688 0.0466 -0.0578 -0.3218 0.0088 -0.1565 -0.0068 -0.0257 39 FE2 2px 0.0953 0.1714 -0.1182 -0.1207 0.0904 0.2219 0.1939 1.2633 -0.0094 0.0219 40 FE2 2px -0.1239 0.0792 0.0724 0.0879 0.1496 0.1729 -0.0459 -0.0836 0.0076 0.0126 41 FE2 2pz 0.0001 -0.0001 0.0005 -0.0009 0.0021 0.0017 0.0212 -0.0041 -0.0236 0.1240 42 FE2 2pz 0.0004 -0.0004 0.0035 -0.0068 0.0168 0.0137 0.1663 -0.0325 -0.1863 0.9967 43 FE2 2pz 0.0754 0.0122 -0.0122 0.0244 -0.0167 -0.0140 -0.1411 0.0293 0.2744 -1.2614 44 FE2 2pz -1.1342 -0.1797 0.0612 -0.1962 0.1287 0.0575 0.2418 -0.0619 -0.9167 1.6438 45 FE2 2pz -1.0503 -0.1162 -0.0290 -0.0223 -0.0961 -0.0089 -0.9297 0.1834 -0.0439 1.0970 46 FE2 3d0 0.1828 0.0254 -0.0113 0.0243 0.0109 0.0075 0.1617 -0.0272 0.0586 -0.0204 47 FE2 3d0 -0.5833 -0.0846 0.0400 -0.0871 -0.0325 -0.0190 -0.4786 0.0812 -0.1260 0.1009 48 FE2 3d0 1.0767 0.1152 0.0668 -0.0247 0.1280 -0.0262 0.8242 -0.1762 -0.7157 0.0561 49 FE2 3d1+ 0.0444 -0.0250 0.0527 0.0395 0.0108 -0.0436 -0.0014 -0.0244 -0.0004 -0.0005 50 FE2 3d1+ -0.1193 0.1258 -0.2158 -0.1590 0.0093 0.3356 0.0210 0.2966 0.0017 0.0022 51 FE2 3d1+ 0.2278 -0.3071 0.0027 -0.1734 0.1755 -0.1547 0.0472 0.6966 -0.0208 0.0230 52 FE2 3d2+ 0.0207 0.0307 -0.0386 -0.0071 -0.0594 -0.0092 0.0050 -0.0473 0.0000 -0.0031 53 FE2 3d2+ -0.0668 -0.0592 0.0786 -0.0099 0.2108 0.1695 -0.0094 0.2801 -0.0005 0.0105 54 FE2 3d2+ -0.0279 0.5702 0.2790 0.3818 -0.3658 -0.3976 0.1890 0.0609 0.0180 -0.0149 55 FE2 4f0 0.0060 0.0006 -0.0001 0.0004 0.0017 0.0012 0.0162 -0.0028 -0.0097 -0.0005 56 FE2 4f1+ 0.0005 -0.0024 0.0036 0.0028 0.0011 -0.0138 -0.0001 -0.0056 -0.0001 0.0001 57 FE2 4f2+ 0.0009 -0.0018 -0.0047 -0.0027 -0.0040 -0.0094 -0.0016 -0.0160 0.0000 -0.0007 58 FE2 4f3+ 0.0024 0.0005 -0.0013 0.0024 -0.0010 -0.0012 -0.0107 0.0019 0.0078 -0.0092 59 H1 1s 0.1917 0.2240 0.0753 0.0932 -0.1911 -0.2290 0.0146 -0.0964 0.2972 0.0358 60 H1 1s -0.4711 -0.4927 0.3411 -0.1771 0.2824 -0.7061 0.0231 -0.0748 1.0362 0.1314 61 H23 1s -0.4670 -0.2514 -0.1307 -0.0220 0.2213 0.2300 -0.0650 0.1094 0.5932 0.0721 62 H23 1s 1.1328 0.4916 0.0321 -0.4019 -0.5962 0.6731 0.0884 0.0936 2.0838 0.2337 63 O1 1s -0.0008 -0.0068 -0.1218 -0.0428 0.0504 0.0592 -0.0461 0.0043 -0.2915 -0.2562 64 O1 1s 0.0495 0.1412 0.0034 -0.0789 -0.0388 0.1830 -0.0589 0.0504 -0.2020 -0.4683 65 O1 2px -0.0408 -0.1734 0.1218 0.0295 0.0567 -0.7111 0.0447 -0.1681 0.5257 0.0662 66 O1 2px -0.0076 0.0752 -0.5270 -0.1131 0.1862 1.5262 -0.1119 0.3884 -1.6222 -0.1017 67 O1 2px 0.4253 0.3663 -0.2695 -0.0711 -0.0970 0.1284 0.0055 -0.0320 -0.7807 -0.0552 68 O1 2pz 0.1721 -0.0885 -0.0944 0.1119 -0.2088 0.1473 -0.6497 -0.6675 0.0044 0.0520 69 O1 2pz -0.4130 0.3174 0.2779 -0.2804 0.2095 -0.2815 1.1511 1.3316 -0.0049 -0.0342 70 O1 2pz -0.6203 0.0582 -0.2101 0.2537 -0.4789 0.0993 -1.4738 -0.1847 -0.2082 0.5223 71 O1 3d0 -0.0337 -0.0285 0.0113 -0.0058 0.0355 0.0516 -0.0205 0.0217 -0.0083 -0.2479 72 O1 3d1+ -0.0294 0.0318 0.0255 -0.0167 -0.0295 -0.0161 0.0673 0.1108 0.0013 -0.1310 73 O1 3d2+ 0.0289 0.0160 0.0217 0.0228 -0.0109 -0.0720 0.0057 -0.0217 0.0574 -0.1159 74 O23 1s -0.0415 0.0048 0.1013 0.0819 -0.0152 -0.0573 -0.0584 0.0082 -0.5743 -0.5045 75 O23 1s -0.1143 -0.1682 0.0435 0.0125 0.0633 -0.1818 -0.0979 -0.0256 -0.3840 -0.9144 76 O23 2px -0.0544 -0.0933 -0.9433 -0.5105 -0.0980 -0.6424 0.0160 -0.0715 -0.5349 -0.0635 77 O23 2px 0.0359 0.0022 1.3790 0.7036 0.2421 1.0736 -0.0418 0.1388 1.6435 0.0969 78 O23 2px 0.7404 0.3731 -0.3941 -0.0759 -0.5746 -0.7748 0.1525 -0.2745 0.7925 0.0163 79 O23 2py -0.1985 -0.1465 0.5876 0.4877 0.2388 -0.4441 -0.0289 -0.1632 -0.9057 -0.1097 80 O23 2py 0.2112 0.0554 -1.1716 -0.9272 -0.1978 1.1176 0.0039 0.4064 2.8099 0.1685 81 O23 2py 0.2074 0.2330 -0.0814 -0.0586 0.0980 0.5762 -0.0371 0.1362 1.3599 0.0763 82 O23 2pz 0.3456 0.2074 -0.0506 0.2131 0.0440 -0.3080 -0.8834 0.9441 -0.0016 0.1071 83 O23 2pz -0.7826 -0.5725 0.0570 -0.4132 0.0636 0.5600 1.4620 -1.8132 0.0237 -0.0923 84 O23 2pz -0.6635 -0.2440 0.0400 -0.1639 -0.2008 -0.2447 -2.9728 1.1216 -0.4595 1.0656 85 O23 3d2- -0.0493 -0.0322 -0.0813 -0.0455 0.0134 0.0629 -0.0062 0.0322 0.0958 -0.1888 86 O23 3d1- 0.0443 0.0516 0.0193 0.0153 -0.0404 -0.0287 -0.0481 0.1344 -0.0118 0.2217 87 O23 3d0 0.0283 0.0229 0.0055 -0.0214 -0.0428 -0.0538 -0.0219 -0.0138 -0.0191 -0.4840 88 O23 3d1+ 0.0333 0.0074 0.0005 -0.0062 -0.0402 -0.0130 -0.0325 0.0353 -0.0069 0.1119 89 O23 3d2+ 0.0335 -0.0178 -0.0820 -0.0521 -0.0039 -0.0369 0.0026 0.0093 -0.0559 0.1188 90 N12 1s 0.0072 0.0121 0.0004 0.0190 0.0120 -0.0101 0.0024 -0.0094 -0.0126 -0.0002 91 N12 2px 0.1868 -0.9608 -0.1293 0.4477 -0.4551 0.1054 0.0990 0.2592 0.0645 0.0056 92 N12 2px -0.4112 1.1318 0.0210 -0.4895 0.4259 -0.2008 -0.1300 -0.0430 -0.2029 0.0448 93 N12 2py -0.1743 0.6568 -0.3246 0.3507 -0.0933 -0.0440 0.0419 -0.0786 0.1248 0.0073 94 N12 2py 0.0544 -0.6300 0.5088 -0.2840 -0.0188 0.0065 -0.2328 -0.1388 -0.3688 0.0856 95 N12 2pz 0.0516 -0.1443 0.5620 -0.9633 0.0725 0.0161 -0.2301 -0.0058 -0.0334 0.0095 96 N12 2pz 0.1356 0.4059 -0.8271 1.1972 -0.1199 -0.0383 0.0380 -0.1676 0.2956 0.0702 97 N3 1s -0.0015 -0.0086 -0.0139 0.0000 -0.0015 0.0114 0.0018 0.0079 -0.0054 0.0000 98 N3 2px -0.1746 0.0118 0.0822 -0.1035 -0.7207 0.0230 0.0864 0.0941 -0.1025 -0.0067 99 N3 2px 0.3391 0.1636 0.0624 0.1407 0.5165 -0.1216 0.0127 -0.2238 0.2339 -0.0464 100 N3 2pz -0.0785 -0.0029 0.1026 -0.0529 -0.2334 -0.0336 -0.0125 0.0268 -0.0085 0.0014 101 N3 2pz 0.1475 -0.1528 -0.1436 0.3055 0.3427 0.0166 -0.0485 0.1904 0.1387 0.0465 102 N45 1s -0.0107 -0.0009 0.0095 0.0081 -0.0016 -0.0124 0.0050 0.0005 -0.0098 -0.0038 103 N45 2px -0.0768 0.2995 -0.0554 0.0662 -0.0425 0.1364 -0.0429 -0.1046 0.0601 -0.0643 104 N45 2px 0.2730 -0.5129 -0.0687 -0.1427 0.1177 -0.1514 0.0803 -0.0853 -0.1451 -0.1155 105 N45 2py -0.2035 -0.1638 -0.0994 0.0171 0.0079 -0.0220 -0.0321 0.0366 0.0945 -0.1113 106 N45 2py 0.4817 0.4004 0.2441 0.1989 -0.0808 -0.1386 0.2907 0.0241 -0.2190 -0.2074 107 N45 2pz -0.4928 -0.0136 -0.0724 0.1594 -0.0191 -0.0085 -0.1150 0.0037 0.0124 0.0892 108 N45 2pz 0.8326 0.1112 0.1397 -0.0852 -0.0203 0.0422 -0.0761 -0.1569 -0.2314 -0.0547 109 N6 1s -0.0101 0.0004 -0.0101 -0.0052 0.0045 0.0122 -0.0012 -0.0021 -0.0042 -0.0012 110 N6 2px 0.2860 0.0211 -0.0270 -0.0720 -0.0230 0.0391 -0.0038 -0.0312 -0.0585 0.0676 111 N6 2px -0.3764 -0.0094 0.1164 0.1117 -0.0551 -0.1619 -0.0614 0.0599 0.1329 0.1056 112 N6 2pz -0.4796 -0.0204 -0.0783 0.0618 0.0566 0.0139 -0.0442 0.0139 0.0103 0.0441 113 N6 2pz 0.7417 -0.0101 0.0337 -0.1369 -0.0744 -0.1088 -0.0149 0.1920 -0.1315 -0.0211 Orbital 81 82 83 Energy 2.2004 2.2388 2.2436 1 FE1 1s 0.0011 -0.1056 -0.0162 2 FE1 1s 0.0041 -0.3689 -0.0569 3 FE1 1s -0.0033 0.1338 0.0221 4 FE1 1s -0.0072 1.0662 0.1439 5 FE1 1s 0.1316 3.5879 0.5275 6 FE1 1s 0.0084 0.3532 0.0506 7 FE1 2px -0.0440 0.0018 -0.0111 8 FE1 2px -0.3486 0.0143 -0.0877 9 FE1 2px 0.4304 -0.0168 0.1012 10 FE1 2px -1.0123 -0.0261 0.1696 11 FE1 2px -0.2894 -0.0049 0.0383 12 FE1 2pz 0.0013 -0.1034 -0.0149 13 FE1 2pz 0.0101 -0.8204 -0.1186 14 FE1 2pz -0.0110 1.0236 0.1483 15 FE1 2pz -0.0021 -1.9651 -0.2819 16 FE1 2pz -0.0291 -1.0824 -0.1563 17 FE1 3d0 -0.0016 0.0065 0.0004 18 FE1 3d0 0.0069 0.0582 0.0095 19 FE1 3d0 -0.0200 0.4743 0.0649 20 FE1 3d1+ -0.0559 0.0051 -0.0390 21 FE1 3d1+ 0.2543 -0.0030 0.0417 22 FE1 3d1+ 0.2727 0.0321 -0.2531 23 FE1 3d2+ 0.0235 -0.0002 -0.0071 24 FE1 3d2+ -0.1136 -0.0051 0.0605 25 FE1 3d2+ -0.1728 -0.0176 0.1163 26 FE1 4f0 0.0003 -0.0061 -0.0011 27 FE1 4f1+ 0.0106 0.0005 -0.0056 28 FE1 4f2+ -0.0107 -0.0015 0.0100 29 FE1 4f3+ 0.0001 -0.0163 -0.0024 30 FE2 1s 0.0022 0.0707 0.0083 31 FE2 1s 0.0090 0.2732 0.0319 32 FE2 1s -0.0090 -0.1861 -0.0210 33 FE2 1s 0.0171 -0.4070 -0.0626 34 FE2 1s -0.1355 -3.6406 -0.5248 35 FE2 1s -0.0080 -0.4064 -0.0592 36 FE2 2px 0.1245 0.0045 -0.0216 37 FE2 2px 1.0040 0.0361 -0.1738 38 FE2 2px -1.2650 -0.0441 0.2098 39 FE2 2px 1.3145 0.0170 -0.0408 40 FE2 2px 0.4031 0.0023 0.0036 41 FE2 2pz -0.0022 -0.0419 -0.0055 42 FE2 2pz -0.0180 -0.3385 -0.0446 43 FE2 2pz 0.0225 0.4601 0.0607 44 FE2 2pz -0.0141 -1.5506 -0.2126 45 FE2 2pz -0.0327 -1.2228 -0.1769 46 FE2 3d0 0.0011 0.0281 0.0040 47 FE2 3d0 -0.0050 -0.1660 -0.0242 48 FE2 3d0 0.0453 -0.4257 -0.0479 49 FE2 3d1+ -0.0114 -0.0032 0.0253 50 FE2 3d1+ 0.0349 0.0015 -0.0206 51 FE2 3d1+ 0.3972 -0.0179 0.1042 52 FE2 3d2+ -0.0481 0.0008 -0.0071 53 FE2 3d2+ 0.1152 -0.0074 0.0495 54 FE2 3d2+ 0.5249 0.0004 0.0962 55 FE2 4f0 -0.0001 0.0080 0.0014 56 FE2 4f1+ -0.0033 0.0008 -0.0067 57 FE2 4f2+ -0.0112 0.0016 -0.0107 58 FE2 4f3+ -0.0002 0.0013 0.0001 59 H1 1s 0.0918 0.0360 -0.0153 60 H1 1s 0.2540 -0.0600 0.2013 61 H23 1s -0.1017 0.0585 0.0230 62 H23 1s -0.2670 -0.0564 -0.2128 63 O1 1s -0.2117 -0.0460 -0.7464 64 O1 1s -0.4496 -0.1228 -1.1027 65 O1 2px 0.1366 0.0234 -0.0735 66 O1 2px -0.3652 0.0064 0.1099 67 O1 2px -0.2430 0.1339 -0.1562 68 O1 2pz -0.0137 -0.0124 0.0071 69 O1 2pz 0.2956 -0.0696 -0.0440 70 O1 2pz 0.6651 -0.2029 -0.0374 71 O1 3d0 -0.1077 -0.3137 0.3937 72 O1 3d1+ -0.2304 0.2835 0.0176 73 O1 3d2+ -0.0068 -0.1915 0.2786 74 O23 1s 0.2269 -0.3708 0.6747 75 O23 1s 0.4768 -0.6420 0.9700 76 O23 2px 0.0762 -0.0070 -0.0188 77 O23 2px -0.1981 -0.0250 -0.0445 78 O23 2px -0.1081 -0.1291 0.0451 79 O23 2py 0.1257 -0.0039 -0.0759 80 O23 2py -0.3392 -0.0764 0.1232 81 O23 2py -0.2315 -0.1789 -0.2580 82 O23 2pz 0.0104 -0.0237 -0.0121 83 O23 2pz -0.2910 -0.1509 0.0121 84 O23 2pz -0.7734 -0.4391 -0.0701 85 O23 3d2- 0.1522 -0.2714 0.1188 86 O23 3d1- 0.0956 -0.4789 -0.0895 87 O23 3d0 0.1304 -0.4311 -0.4941 88 O23 3d1+ -0.6210 -0.2793 -0.0448 89 O23 3d2+ 0.2267 0.0350 0.8777 90 N12 1s 0.0012 -0.0011 -0.0009 91 N12 2px 0.0339 -0.0528 -0.0320 92 N12 2px -0.0126 -0.0352 0.0215 93 N12 2py -0.0191 -0.0983 -0.0144 94 N12 2py -0.0007 -0.0513 0.0057 95 N12 2pz -0.0007 -0.0494 -0.0277 96 N12 2pz -0.0391 -0.0079 0.0864 97 N3 1s -0.0011 -0.0011 0.0002 98 N3 2px -0.0008 0.0655 -0.0024 99 N3 2px 0.0042 0.0212 0.0303 100 N3 2pz 0.0021 -0.0296 0.0163 101 N3 2pz 0.0353 0.0130 -0.0849 102 N45 1s -0.0003 0.0029 -0.0010 103 N45 2px 0.0130 0.0394 -0.0134 104 N45 2px -0.2351 0.0383 0.0260 105 N45 2py 0.0441 0.0650 -0.0028 106 N45 2py 0.1639 0.0845 0.0288 107 N45 2pz -0.0403 -0.0471 0.0179 108 N45 2pz -0.0187 -0.0529 -0.0575 109 N6 1s 0.0011 0.0009 0.0015 110 N6 2px 0.0441 -0.0340 -0.0231 111 N6 2px -0.0034 -0.0466 0.0145 112 N6 2pz 0.0345 -0.0167 -0.0274 113 N6 2pz 0.0444 -0.0412 0.0513 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2707 -2.9699 -1.5343 -0.9114 -0.8420 -0.7850 -0.7718 -0.7314 -0.7148 -1.1381 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 -0.0026 0.0053 -0.0002 -0.0002 2 FE1 2py -0.0006 0.7330 -0.0340 0.0438 -0.0116 0.0685 -0.0187 0.0380 -0.0016 -0.0012 3 FE1 2py 0.0000 0.3968 -0.0121 0.0191 -0.0107 0.0320 -0.0162 0.0477 -0.0018 -0.0019 4 FE1 2py -0.0044 0.0062 0.0162 -0.0070 0.0468 -0.0882 -0.0260 -0.0016 0.0026 0.0412 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0366 -0.0499 0.1176 -0.2401 0.0088 -0.0063 6 FE1 3d2- 0.0000 0.0006 -0.0095 0.0160 0.0045 0.0326 0.0522 -0.0188 -0.0014 -0.0246 7 FE1 3d2- 0.0000 0.0007 -0.0066 0.0037 0.0028 0.0149 0.0478 -0.0307 -0.0004 -0.0125 8 FE1 3d2- 0.0038 -0.0005 -0.0055 0.0319 0.0715 0.0032 -0.0190 -0.0855 0.0044 0.0374 9 FE1 3d1- -0.0001 0.0001 -0.0139 0.0435 -0.0061 0.0308 0.0185 -0.0498 0.0016 0.0099 10 FE1 3d1- 0.0011 0.0010 -0.0109 0.0200 -0.0058 0.0149 0.0225 -0.0671 0.0022 0.0015 11 FE1 3d1- -0.0007 0.0002 0.0043 -0.0103 -0.0521 0.0058 0.1322 -0.2089 0.0049 -0.0477 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 -0.0016 -0.0012 0.0002 -0.0001 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0001 0.0002 0.0001 0.0000 0.0000 -0.0003 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 -0.0011 0.0006 0.0002 0.0020 16 FE2 2py -0.7497 -0.0010 -0.0310 0.0445 -0.0685 -0.0595 -0.0082 0.0043 0.0013 0.0146 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0095 -0.0470 -0.0172 0.0044 0.0090 0.0006 -0.0086 18 FE2 2py 0.0045 0.0002 0.0319 -0.0646 0.0595 0.1240 0.0618 -0.0591 -0.0104 -0.0400 19 FE2 2py 0.0005 0.0001 -0.0011 0.0145 0.2605 0.0338 -0.1054 0.0092 0.0001 0.0620 20 FE2 3d2- -0.0009 0.0000 -0.0128 0.0375 0.0635 -0.0758 0.0203 0.0339 -0.0025 -0.5377 21 FE2 3d2- 0.0000 -0.0001 -0.0103 0.0217 0.0617 -0.0446 0.0078 0.0256 -0.0013 -0.1056 22 FE2 3d2- -0.0045 -0.0008 -0.0017 0.0193 0.0722 -0.0356 0.0462 -0.0868 -0.0017 0.0372 23 FE2 3d1- 0.0030 0.0000 0.0205 -0.0896 -0.0718 0.0572 0.0531 0.0078 -0.0033 0.7385 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0527 -0.0825 0.0273 0.0455 0.0065 -0.0020 0.1486 25 FE2 3d1- 0.0006 -0.0003 0.0067 -0.0488 -0.1847 0.0203 0.1379 -0.0594 -0.0107 -0.1158 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0016 0.0017 0.0011 -0.0001 0.0009 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 -0.0003 0.0001 0.0000 -0.0007 29 H23 1s -0.0005 0.0001 -0.1615 -0.3180 0.0309 -0.0142 -0.0651 -0.0394 0.0030 -0.0396 30 H23 1s -0.0033 0.0008 -0.0177 -0.1352 -0.1293 0.0088 -0.0532 0.1186 -0.0083 -0.0724 31 O1 2py -0.0005 0.0007 0.0038 -0.0671 0.1153 -0.0671 0.4097 0.2194 0.3330 0.0037 32 O1 2py -0.0010 0.0012 0.0010 -0.0509 0.0855 -0.0559 0.3355 0.1980 0.2825 0.0025 33 O1 2py -0.0007 -0.0003 0.0007 -0.0167 -0.1136 0.0032 0.0512 0.1764 0.0762 -0.0399 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 0.0016 0.0012 0.0035 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 -0.0014 -0.0016 -0.0016 -0.0001 36 O23 1s -0.0031 0.0065 0.6238 -0.0931 -0.0211 -0.0214 -0.0521 0.0068 0.0038 -0.0697 37 O23 1s 0.0087 -0.0075 -0.7409 0.1476 -0.0663 0.0479 0.1193 0.1282 -0.0160 0.0929 38 O23 2px 0.0026 -0.0034 0.0211 0.3980 -0.1214 0.0844 -0.2497 -0.1139 0.6352 0.0485 39 O23 2px 0.0009 -0.0027 0.0028 0.3277 -0.1178 0.0742 -0.2022 -0.0832 0.5315 0.0481 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0061 -0.0437 -0.0520 0.1434 0.0248 41 O23 2py 0.0033 -0.0046 0.0453 0.5597 0.0157 -0.0050 0.3104 0.1369 -0.3748 0.0917 42 O23 2py 0.0004 -0.0021 0.0105 0.4687 -0.0428 0.0003 0.2527 0.1624 -0.3193 0.0894 43 O23 2py -0.0044 -0.0010 0.0211 0.0833 -0.2254 0.0184 0.0138 0.2429 -0.0974 -0.0395 44 O23 2pz -0.0040 -0.0053 0.0054 -0.0512 -0.0268 0.7736 0.1751 -0.0865 -0.0085 -0.1525 45 O23 2pz -0.0063 -0.0049 0.0079 -0.0322 0.0232 0.6404 0.1032 -0.0398 -0.0048 -0.1317 46 O23 2pz -0.0082 0.0011 0.0023 -0.0200 -0.2068 0.0599 0.2437 -0.2019 0.0023 -0.0945 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0009 -0.0006 -0.0014 -0.0003 -0.0042 -0.0023 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0045 0.0010 -0.0048 0.0027 0.0020 0.0027 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0028 -0.0048 0.0037 0.0045 -0.0005 0.0029 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 -0.0007 0.0031 -0.0034 0.0015 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0008 0.0003 0.0023 0.0010 -0.0059 0.0018 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0043 -0.0211 0.0537 -0.1276 0.0045 -0.0016 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0139 0.0565 -0.1329 0.3207 -0.0090 0.0024 54 N12 2px -0.0015 -0.0011 0.0030 -0.0123 -0.0242 0.0520 -0.1284 0.3261 -0.0159 -0.0070 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0238 0.0900 -0.2302 0.5469 -0.0206 0.0058 56 N12 2py -0.0005 -0.0036 -0.0042 -0.0041 -0.0282 0.1223 -0.2900 0.6863 -0.0222 0.0083 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0215 0.0803 -0.1948 0.4533 -0.0158 0.0039 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0044 0.0740 -0.2392 0.5419 -0.0184 0.0182 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 0.0001 -0.0035 0.0015 0.0007 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0088 0.0178 -0.0331 0.0612 -0.0041 0.0096 61 N45 1s -0.0020 0.0000 -0.0008 0.0165 0.1319 0.0080 -0.0368 -0.0100 0.0016 0.0283 62 N45 2px 0.0012 0.0000 0.0005 -0.0394 -0.3303 -0.0260 0.0892 0.0279 -0.0013 -0.0799 63 N45 2px 0.0034 0.0004 0.0013 -0.0372 -0.3259 -0.0101 0.0652 0.0450 -0.0001 -0.0951 64 N45 2py 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0.0093 -0.1641 -0.0867 -0.3113 0.4837 -0.0060 0.9600 -0.2479 64 N45 2py 0.0141 -0.0122 -0.0024 0.0453 -0.0026 0.0553 0.0860 -0.2739 -0.1938 -0.0508 65 N45 2py 0.0166 -0.0174 -0.0049 -0.0893 -0.0526 0.1797 0.3538 -0.8865 -0.6111 -0.2518 66 N45 2pz -0.0135 0.0081 0.0011 0.0026 -0.0170 -0.1456 0.2154 -0.1254 -0.0125 -0.1086 67 N45 2pz -0.0140 0.0190 0.0159 0.0214 0.0180 -0.2988 0.6453 -0.3831 -0.0066 -0.3422 68 N6 2py 0.0030 -0.0004 -0.0009 0.0631 0.0439 0.1234 -0.0852 -0.1562 0.1617 -0.0375 69 N6 2py 0.0023 -0.0037 -0.0102 0.0931 0.0620 0.4211 -0.2304 -0.4690 0.4969 -0.0999 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0092 0.0294 0.0337 0.0734 0.0802 0.1050 0.1454 0.1906 0.2291 0.2546 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0021 -0.0017 0.0139 -0.0101 -0.0034 0.0011 2 FE1 2py 0.0226 0.0076 0.0078 -0.0268 -0.0156 -0.0124 0.1013 -0.0735 -0.0247 0.0082 3 FE1 2py -0.0141 -0.0001 0.0138 -0.0322 -0.0264 -0.0042 0.0821 -0.0611 -0.0483 0.0203 4 FE1 2py 0.2622 -0.0054 -0.4319 0.7164 0.4981 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-0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0075 -0.0005 0.0126 0.0053 -0.0071 -0.0198 -0.0082 52 N12 1s 0.0200 0.0068 0.0018 -0.0047 0.0096 -0.0232 0.0812 -0.0482 -0.0120 0.0180 53 N12 2px 0.0196 -0.2182 0.0677 -0.1695 0.1431 0.0190 -0.0234 0.0054 0.0110 -0.0889 54 N12 2px -0.0035 -0.6905 -0.0437 -0.6091 0.6379 0.0725 -0.4219 0.3819 -0.0581 -1.4127 55 N12 2py -0.2463 0.1027 0.0915 0.2227 0.0624 -0.0328 0.0416 0.0141 -0.0065 0.0052 56 N12 2py -0.7566 0.3110 0.1695 0.9668 0.2713 -0.0631 -0.4126 0.4776 0.0309 -0.1777 57 N12 2pz 0.0957 -0.0212 -0.1521 -0.1027 -0.1747 0.0880 -0.0207 -0.0168 0.1052 0.0689 58 N12 2pz 0.2665 -0.0725 -0.2536 -0.4750 -0.8747 0.5028 -0.8509 0.2126 0.6782 0.8119 59 N3 2py -0.0717 -0.1742 0.0037 0.0218 0.1339 0.1066 0.0375 -0.0063 -0.0248 0.0790 60 N3 2py -0.1752 -0.5219 0.1654 0.0620 0.4929 0.4967 0.1393 -0.1266 0.0121 1.1364 61 N45 1s 0.0200 0.0013 0.0518 0.0296 -0.0166 0.0695 -0.0010 0.0224 0.0190 0.0001 62 N45 2px 0.0039 0.0766 -0.0264 -0.0439 0.0970 0.0330 -0.0892 -0.0882 -0.0211 0.0298 63 N45 2px -0.2345 0.2586 0.0102 -0.4338 0.1594 -0.0205 -0.8753 -1.0322 -0.4157 0.4841 64 N45 2py 0.0415 -0.0273 0.0652 -0.0038 -0.0342 -0.0726 0.0201 0.0115 0.0064 0.0257 65 N45 2py -0.0221 -0.1284 0.1540 -0.2668 -0.0978 -0.7382 -0.0053 -0.0072 -0.0616 0.1669 66 N45 2pz 0.1003 0.0191 0.1941 -0.0096 -0.0067 -0.0021 -0.0346 0.0230 -0.0842 0.0011 67 N45 2pz 0.3972 0.0252 1.2676 0.0275 -0.5359 0.6495 -0.3876 -0.3148 -0.4339 0.2626 68 N6 2py 0.0153 0.0564 0.0347 -0.0725 0.0206 0.0269 0.0778 0.0755 0.0016 -0.0174 69 N6 2py 0.1533 0.2697 -0.0044 -0.2331 0.3056 0.0283 0.7227 0.8660 0.2699 -0.3485 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2676 0.3552 0.7105 0.7888 0.8501 0.9943 1.0869 1.1976 1.2136 1.2269 1 FE1 2py 0.0004 -0.0182 0.0042 -0.0163 0.0112 0.0021 0.0021 0.0047 0.0050 0.0002 2 FE1 2py 0.0032 -0.1334 0.0316 -0.1219 0.0836 0.0160 0.0161 0.0353 0.0380 0.0013 3 FE1 2py -0.0115 -0.1434 -0.0142 0.0714 -0.0309 -0.0101 -0.0065 -0.0167 -0.0313 -0.0016 4 FE1 2py 1.0138 2.2980 0.3412 -0.2688 -0.1461 0.1766 0.1352 -0.4247 0.1995 0.0226 5 FE1 2py -0.2417 1.1947 -0.3518 0.5384 -0.3472 -0.2253 0.0207 0.3947 -0.2317 -0.0252 6 FE1 3d2- -0.0507 0.0124 -0.0487 0.0052 -0.0691 -0.4354 0.2437 -0.1145 0.0800 0.0097 7 FE1 3d2- -0.0526 0.0184 0.1062 -0.1606 0.2244 0.9259 -0.5547 0.2217 -0.1636 -0.0196 8 FE1 3d2- 1.2765 -0.9158 0.2397 0.1573 -0.4030 -1.1827 0.6984 0.0977 -0.2606 -0.0454 9 FE1 3d1- -0.0239 0.0071 -0.0266 0.1953 0.0251 0.2765 -0.0899 -0.1922 0.1469 0.0216 10 FE1 3d1- -0.0049 0.0449 0.0958 -0.5760 0.0716 -0.5440 0.1549 0.4002 -0.3449 -0.0475 11 FE1 3d1- -0.5263 -2.2291 -0.4161 0.7603 -0.2866 0.7056 -0.3013 0.0486 0.2675 0.0448 12 FE1 4f3- 0.0002 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 -0.0015 -0.0016 -0.0008 0.0003 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 0.0010 0.0006 0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0125 -0.0190 -0.0033 0.0065 0.0067 0.0031 0.0053 0.0040 -0.0002 16 FE2 2py 0.1019 0.0936 -0.1439 -0.0251 0.0495 0.0513 0.0241 0.0410 0.0312 -0.0018 17 FE2 2py 0.0573 0.0614 0.0970 0.0173 -0.0371 -0.0299 -0.0411 -0.0429 -0.0190 0.0020 18 FE2 2py -0.6773 -2.0036 -0.4200 0.2026 0.0758 -0.0968 0.4409 -0.1296 0.1138 0.0183 19 FE2 2py -1.0751 -0.7454 0.6385 -0.1704 -0.3230 -0.1781 -0.2509 0.0690 -0.3432 -0.0197 20 FE2 3d2- -0.0407 0.0203 0.0263 -0.1717 -0.4057 0.2127 0.2341 0.0777 0.0401 0.0029 21 FE2 3d2- -0.0068 -0.0170 -0.2046 0.3544 1.0100 -0.4852 -0.5632 -0.2053 -0.0839 -0.0060 22 FE2 3d2- 1.0054 -0.0629 0.1301 -0.2018 -1.4949 0.3530 0.2053 0.4512 0.6061 0.0455 23 FE2 3d1- 0.0374 -0.0192 -0.2039 -0.1441 -0.2392 -0.1013 -0.3872 -0.1125 0.1067 0.0113 24 FE2 3d1- 0.0349 0.0549 0.6634 0.3699 0.4841 0.2021 0.9372 0.2756 -0.2830 -0.0312 25 FE2 3d1- -1.4934 -1.7894 -0.9969 -0.2590 -0.6696 0.1840 -0.2697 0.1283 0.6469 0.0596 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 -0.0002 0.0002 -0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 0.0016 0.0012 0.0025 0.0012 0.0033 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 -0.0004 0.0014 -0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0183 0.0030 -0.1444 -0.2408 0.1146 -0.0864 -0.4297 1.2589 -0.6444 -0.0759 30 H23 1s 1.0313 -0.3386 0.1635 0.3587 0.2674 0.5457 1.1874 -2.7558 1.6087 0.1874 31 O1 2py 0.0101 -0.0077 -0.0787 -0.1777 -0.0645 -0.0974 0.0459 -0.0020 -0.0368 0.0231 32 O1 2py -0.0375 -0.0216 0.0823 0.1808 0.0360 0.0752 -0.0797 -0.0202 -0.0142 -0.0448 33 O1 2py -0.1594 0.0225 -0.2045 -0.0986 0.9433 0.4707 -0.2025 -0.3004 0.1506 0.1805 34 O1 3d2- 0.0092 -0.0081 -0.0131 -0.0340 -0.0412 -0.0446 0.0094 0.0030 0.0084 0.0043 35 O1 3d1- 0.0045 0.0083 -0.0205 0.0051 -0.0298 0.0447 -0.0197 0.0028 0.0010 0.0162 36 O23 1s 0.1010 -0.0654 -0.0183 -0.0260 0.0095 -0.0513 -0.2149 0.1163 -0.0978 -0.0095 37 O23 1s -1.6350 0.9357 -0.2921 -0.3073 0.2128 0.0217 -0.0925 0.2879 -0.1820 -0.0140 38 O23 2px 0.0195 -0.0012 0.1169 0.2120 0.0782 0.1425 -0.0057 0.1471 -0.1182 0.0511 39 O23 2px 0.0687 0.0876 -0.0247 -0.0646 -0.0639 -0.0057 0.3490 -0.1668 0.2697 -0.0774 40 O23 2px 1.7398 -0.7706 0.2273 0.0890 -0.7910 -0.1926 0.7904 -0.6610 0.5253 0.3362 41 O23 2py 0.0625 -0.0400 0.0459 0.0156 -0.0035 0.0497 0.0907 0.2295 -0.2152 -0.0426 42 O23 2py 0.0426 0.0869 0.1178 0.2424 -0.0338 0.1408 0.4355 -0.3009 0.3561 0.0797 43 O23 2py 2.6874 -1.0783 0.0016 -0.0259 0.5394 0.6186 0.9683 -1.7892 1.2887 -0.0162 44 O23 2pz 0.1055 0.2417 -0.0860 0.0687 0.0249 -0.1761 -0.1476 -0.1403 0.0313 0.0070 45 O23 2pz 0.3176 0.8049 -0.0688 0.0312 -0.0620 -0.0362 -0.2509 -0.2253 0.2443 0.0262 46 O23 2pz 0.2875 1.0156 -0.7473 0.2815 -0.7755 0.9645 -0.2151 0.3424 0.4022 0.0381 47 O23 3d2- -0.0050 0.0054 -0.0370 -0.0655 -0.0111 -0.0512 -0.0732 0.1695 -0.0669 -0.0140 48 O23 3d1- -0.0037 -0.0063 0.0263 -0.0155 -0.0127 0.0615 0.0689 0.0758 -0.0421 -0.0211 49 O23 3d0 0.0140 -0.0073 0.0070 0.0233 0.0430 0.0377 -0.0252 -0.0971 0.0576 0.0062 50 O23 3d1+ -0.0070 -0.0132 0.0387 -0.0147 0.0268 -0.0158 0.0623 0.0411 -0.0292 0.0239 51 O23 3d2+ 0.0134 -0.0110 0.0066 -0.0012 -0.0404 -0.0212 0.0528 -0.0941 0.0477 -0.0008 52 N12 1s -0.0346 0.0867 0.0355 -0.1340 0.0741 0.0188 -0.0070 -0.0271 0.0202 0.0021 53 N12 2px -0.0556 0.0323 -0.1234 0.4409 -0.2347 0.0640 -0.0835 0.2424 0.0799 -0.2581 54 N12 2px -0.2814 0.0246 0.1021 -0.4722 0.2517 0.3770 -0.1542 -0.2424 0.1035 0.1582 55 N12 2py -0.0148 0.0674 -0.1480 0.5292 -0.3343 -0.0541 -0.0081 0.2359 -0.2057 0.1164 56 N12 2py 0.4550 -0.1428 0.3895 -1.1417 0.4481 0.2313 -0.0671 -0.1648 0.1619 -0.0613 57 N12 2pz -0.0759 0.1048 -0.1875 0.4941 -0.2347 -0.1915 0.0458 0.0822 -0.2438 -0.0107 58 N12 2pz 0.4738 0.5744 0.3784 -0.9570 0.4711 -0.0261 0.0400 -0.1966 0.1211 -0.0030 59 N3 2py 0.0403 0.0127 0.0332 -0.1146 0.0376 -0.0755 0.0615 -0.0873 -0.1322 -0.1246 60 N3 2py 0.4744 -0.0722 0.1089 -0.1658 0.0088 -0.2145 0.1047 0.1207 -0.0338 0.0431 61 N45 1s -0.0878 -0.0464 -0.1435 -0.0197 0.0469 0.0244 0.0286 0.0018 0.0183 0.0003 62 N45 2px -0.0531 0.0249 0.4792 0.0933 -0.0646 -0.2058 -0.2407 0.3674 0.5572 0.9903 63 N45 2px 0.1020 0.1779 -0.5052 0.0471 0.5515 -0.0331 0.1009 -0.4580 -0.5039 -0.7634 64 N45 2py -0.0597 -0.0406 0.5608 0.0789 -0.2021 -0.2571 -0.3216 0.0735 -0.0075 -0.5346 65 N45 2py 0.5206 -0.1384 -1.2475 -0.0891 0.4092 0.0363 0.0820 -0.1665 0.2059 0.4204 66 N45 2pz 0.1494 0.0199 -0.5360 -0.0001 0.2202 0.0634 0.3532 0.5258 0.5348 0.0532 67 N45 2pz 0.1294 0.5687 1.1241 0.1095 -0.1110 -0.1401 -0.1402 -0.3321 -0.7237 -0.0705 68 N6 2py 0.0111 -0.0323 -0.1314 -0.0392 -0.0444 0.0514 0.0390 -0.2361 -0.5975 0.5295 69 N6 2py 0.1627 -0.2022 -0.1851 -0.0847 -0.2725 0.0469 -0.0416 0.2800 0.6206 -0.3893 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2587 1.2663 1.2903 1.3007 1.3143 1.3217 1.3380 1.4187 1.4622 2.2001 1 FE1 2py 0.0017 -0.0003 -0.0076 -0.0038 0.0011 0.0064 0.0055 -0.0381 0.0105 -0.0432 2 FE1 2py 0.0131 -0.0023 -0.0582 -0.0288 0.0083 0.0489 0.0420 -0.2932 0.0803 -0.3424 3 FE1 2py -0.0035 0.0024 0.0597 0.0441 -0.0117 -0.0649 -0.0195 0.2560 -0.0256 0.4227 4 FE1 2py -0.0996 -0.0091 -0.1922 -0.1767 0.0391 0.3392 -0.1073 -0.7296 -1.0446 -0.9953 5 FE1 2py 0.0594 0.0277 0.0995 -0.3137 0.1061 -0.2433 -0.1765 -0.0759 0.1655 -0.2851 6 FE1 3d2- -0.0526 -0.0077 -0.2555 -0.1061 0.0304 -0.0669 0.0785 -0.0009 -0.0284 -0.0228 7 FE1 3d2- 0.0909 0.0174 0.6309 0.3127 -0.0914 0.1248 -0.1813 0.2488 0.1403 0.1097 8 FE1 3d2- 0.3366 -0.0622 -1.0098 0.2584 -0.1676 0.3987 0.3826 -0.2732 0.4387 0.1723 9 FE1 3d1- -0.1883 -0.0073 -0.2239 -0.2715 0.1032 0.0723 0.1119 -0.0193 0.0488 -0.0551 10 FE1 3d1- 0.3990 0.0176 0.5382 0.6902 -0.2559 -0.2976 -0.2437 0.4005 -0.0370 0.2499 11 FE1 3d1- -0.3471 0.0270 0.4603 -0.5437 0.3046 -0.2038 0.1918 0.1125 0.6573 0.2716 12 FE1 4f3- -0.0002 0.0095 0.0002 -0.0006 -0.0014 0.0002 0.0007 0.0001 0.0003 -0.0005 13 FE1 4f2- 0.0005 -0.0002 0.0044 0.0011 0.0001 0.0047 -0.0016 0.0128 0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 -0.0040 -0.0032 0.0116 -0.0057 0.0103 15 FE2 2py 0.0009 0.0001 -0.0092 -0.0004 -0.0002 0.0058 0.0094 -0.0428 0.0125 0.1236 16 FE2 2py 0.0072 0.0009 -0.0710 -0.0033 -0.0015 0.0450 0.0727 -0.3343 0.0981 0.9971 17 FE2 2py 0.0018 0.0000 0.0616 -0.0087 0.0054 -0.0626 -0.0736 0.3194 -0.1576 -1.2559 18 FE2 2py 0.0049 -0.0129 0.0957 0.1363 -0.0431 0.1887 0.0978 -0.2191 1.2972 1.3039 19 FE2 2py -0.3065 0.0007 -0.2702 0.0385 -0.0206 -0.1428 0.1234 -0.1782 -0.0698 0.4025 20 FE2 3d2- -0.0195 0.0007 -0.0142 -0.0370 0.0219 -0.0502 0.0521 -0.0081 0.0440 0.0501 21 FE2 3d2- 0.0783 -0.0012 0.0678 0.0961 -0.0613 0.1116 -0.2005 0.1646 -0.2713 -0.1220 22 FE2 3d2- -0.0814 -0.0091 0.1663 -0.5977 0.3187 0.3085 0.3561 -0.4119 -0.1314 -0.5040 23 FE2 3d1- -0.0213 0.0016 0.0368 -0.0051 0.0032 -0.0664 -0.0232 0.0455 -0.0253 -0.0099 24 FE2 3d1- 0.0285 -0.0061 -0.1351 0.0441 -0.0209 0.2587 0.1220 -0.3389 0.3042 0.0309 25 FE2 3d1- -0.1608 0.0031 0.4603 -0.2063 0.1446 0.0753 0.0858 0.1518 0.6597 0.4065 26 FE2 4f3- -0.0004 0.0086 0.0000 0.0003 0.0008 0.0002 0.0001 0.0003 0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 -0.0061 0.0032 -0.0089 0.0162 0.0112 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 -0.0046 -0.0011 0.0139 -0.0058 -0.0031 29 H23 1s -0.0832 0.0059 -0.6710 -0.6095 0.2350 0.0111 0.4384 -0.3774 0.1566 -0.1657 30 H23 1s -0.0340 -0.0308 1.1290 1.1799 -0.5146 0.6714 -0.9278 -1.2780 0.2165 -0.4387 31 O1 2py -0.0004 -0.5993 0.0337 -0.0914 -0.0728 0.7512 -0.0239 0.1697 0.0092 0.0026 32 O1 2py 0.0056 0.8077 0.0072 0.1156 0.0939 -1.1969 0.0357 -0.1766 -0.0463 -0.0038 33 O1 2py -0.1042 -0.5631 0.3115 0.2842 -0.0145 0.2563 -0.4180 0.5335 -0.1537 0.0073 34 O1 3d2- 0.0135 0.0115 0.0055 0.0274 -0.0003 -0.0721 -0.0055 0.0013 -0.0131 -0.1705 35 O1 3d1- -0.0043 0.0026 0.0135 -0.0136 -0.0070 0.0086 0.0000 -0.0021 -0.0222 -0.3528 36 O23 1s 0.0397 0.0140 0.0825 0.0427 -0.0127 -0.1974 -0.0395 0.1118 -0.0041 0.3878 37 O23 1s -0.1908 0.0132 -0.2577 -0.2689 0.0825 -0.1182 -0.0158 0.3328 -0.0762 0.8089 38 O23 2px -0.0905 -0.9753 -0.0605 -0.1912 -0.0891 -0.8249 0.0719 0.4601 -0.1582 0.1181 39 O23 2px -0.0219 1.2805 -0.2759 0.0070 0.1670 1.4916 0.0461 -1.1567 0.3961 -0.3177 40 O23 2px 0.1452 -1.0061 0.0272 0.2345 0.1513 0.0901 0.0799 -0.6269 0.1653 -0.2066 41 O23 2py -0.1380 0.5604 -0.2098 -0.2474 0.2025 0.1868 0.0236 1.1647 -0.2575 0.2068 42 O23 2py -0.0490 -0.7626 -0.2422 -0.0782 -0.1178 0.0435 0.2094 -2.3988 0.6009 -0.5514 43 O23 2py 0.0189 0.5138 0.6533 0.7308 -0.4460 0.7374 -0.5560 0.0378 -0.0610 -0.3615 44 O23 2pz -0.1536 -0.0040 -0.0571 0.1612 -0.0443 -0.0791 0.2419 0.3736 1.3427 0.0213 45 O23 2pz 0.0779 -0.0014 -0.2609 -0.6540 0.1991 0.1349 -0.3816 -0.6961 -2.6148 -0.5036 46 O23 2pz -0.6646 0.0368 0.9225 -0.0524 0.2101 -0.1135 0.5191 0.2964 0.7336 -1.1886 47 O23 3d2- 0.0139 -0.0088 -0.0655 -0.0416 0.0042 -0.0093 0.0458 -0.1068 0.0228 -0.0717 48 O23 3d1- 0.0374 -0.0001 0.0803 0.0680 -0.0090 0.0044 -0.0155 0.0300 0.1684 -0.5034 49 O23 3d0 0.0123 -0.0016 0.0848 0.0720 -0.0297 0.0360 -0.0634 0.0873 -0.0323 0.1914 50 O23 3d1+ 0.0282 0.0033 0.0349 0.0395 -0.0376 -0.0072 -0.0017 0.0198 0.1208 0.0928 51 O23 3d2+ 0.0065 -0.0152 0.0490 0.0422 -0.0326 -0.0793 -0.0278 0.0628 -0.0289 -0.1544 52 N12 1s -0.0111 -0.0002 -0.0079 0.0155 -0.0051 -0.0196 0.0087 0.0191 -0.0147 0.0021 53 N12 2px 0.1965 -0.1996 -0.4805 0.8739 0.5936 0.1193 -0.1324 0.0339 -0.0635 -0.0199 54 N12 2px -0.1981 0.2186 0.7016 -0.6405 -0.4420 -0.2896 0.0016 0.0128 -0.2077 0.0060 55 N12 2py 0.1441 0.1084 -0.0237 -0.2958 -0.6205 0.0497 -0.7707 -0.0550 0.1693 0.0104 56 N12 2py -0.0428 -0.1095 0.2215 0.5696 0.3796 -0.1193 0.6927 0.2114 -0.2674 -0.0022 57 N12 2pz 0.0077 0.0232 0.8379 -0.1269 0.2782 0.0768 0.7083 -0.0589 -0.0845 -0.0014 58 N12 2pz 0.1332 -0.0324 -0.6986 0.4222 -0.3697 0.1732 -0.6616 0.0317 -0.2566 -0.0662 59 N3 2py -0.0948 -0.0716 0.2350 -0.2973 0.6686 -0.0796 -0.5298 -0.0717 0.1600 0.0226 60 N3 2py 0.1441 0.0668 -0.3677 0.3724 -0.5698 0.1918 0.5423 0.1083 0.0288 -0.0070 61 N45 1s 0.0131 0.0007 0.0131 0.0035 -0.0019 -0.0154 -0.0097 0.0202 0.0029 -0.0015 62 N45 2px 0.0435 0.0068 0.0917 -0.0201 0.2617 0.0756 -0.0571 0.0219 0.0237 0.0448 63 N45 2px 0.0548 0.0572 -0.0923 0.2321 -0.3530 -0.2432 -0.0496 0.1337 0.1027 0.1383 64 N45 2py -0.8561 -0.0019 0.0901 0.1544 -0.2068 0.0867 -0.0614 -0.1038 -0.0826 0.0636 65 N45 2py 0.8960 -0.0338 0.0088 -0.1515 0.1927 -0.1536 -0.0390 0.2783 0.0401 -0.0761 66 N45 2pz -0.7673 0.0077 0.2500 0.1691 -0.0638 -0.0283 -0.1540 0.0179 -0.0300 -0.0606 67 N45 2pz 0.5893 -0.0025 -0.4795 -0.1072 0.0167 -0.1284 0.1611 -0.1456 -0.2802 -0.0688 68 N6 2py -0.4064 0.0071 -0.1008 0.2744 0.0339 -0.0061 -0.0333 -0.0762 -0.0580 -0.0057 69 N6 2py 0.3516 0.0253 0.1400 -0.4394 0.0581 0.1215 0.0760 0.0305 -0.0744 -0.1609 Orbital 51 52 Energy 2.2402 2.2450 1 FE1 2py 0.0015 -0.0088 2 FE1 2py 0.0121 -0.0689 3 FE1 2py -0.0131 0.0787 4 FE1 2py -0.0706 0.1889 5 FE1 2py -0.0162 0.0433 6 FE1 3d2- -0.0047 0.0089 7 FE1 3d2- 0.0255 -0.0647 8 FE1 3d2- 0.0413 -0.1198 9 FE1 3d1- 0.0118 -0.0371 10 FE1 3d1- -0.0110 0.0365 11 FE1 3d1- 0.0786 -0.2468 12 FE1 4f3- -0.0060 -0.0020 13 FE1 4f2- 0.0034 -0.0102 14 FE1 4f1- 0.0017 -0.0054 15 FE2 2py 0.0074 -0.0228 16 FE2 2py 0.0599 -0.1836 17 FE2 2py -0.0730 0.2229 18 FE2 2py 0.0300 -0.0670 19 FE2 2py 0.0043 -0.0046 20 FE2 3d2- -0.0028 0.0071 21 FE2 3d2- 0.0162 -0.0483 22 FE2 3d2- 0.0247 -0.0837 23 FE2 3d1- -0.0090 0.0252 24 FE2 3d1- 0.0109 -0.0224 25 FE2 3d1- -0.0237 0.0894 26 FE2 4f3- -0.0047 -0.0014 27 FE2 4f2- -0.0032 0.0101 28 FE2 4f1- 0.0018 -0.0063 29 H23 1s -0.0058 0.0287 30 H23 1s 0.1061 -0.3364 31 O1 2py 0.0073 0.0132 32 O1 2py 0.0136 -0.0508 33 O1 2py -0.1409 0.0590 34 O1 3d2- 0.7041 -0.2898 35 O1 3d1- 0.0248 0.0259 36 O23 1s -0.3784 1.2029 37 O23 1s -0.5543 1.7587 38 O23 2px 0.0366 -0.0653 39 O23 2px -0.0339 0.1290 40 O23 2px -0.1249 -0.2789 41 O23 2py 0.0215 -0.1064 42 O23 2py -0.0354 0.1259 43 O23 2py 0.1716 -0.1606 44 O23 2pz 0.0056 -0.0155 45 O23 2pz -0.0282 0.0681 46 O23 2pz -0.0182 0.0307 47 O23 3d2- -0.3481 -0.8270 48 O23 3d1- -0.0299 -0.0331 49 O23 3d0 0.2093 -0.7051 50 O23 3d1+ 0.0553 0.0041 51 O23 3d2+ -0.8960 -0.4537 52 N12 1s 0.0004 -0.0012 53 N12 2px -0.0122 -0.0031 54 N12 2px 0.0293 0.0268 55 N12 2py 0.0137 -0.0211 56 N12 2py -0.0322 0.0345 57 N12 2pz 0.0097 -0.0328 58 N12 2pz -0.0435 0.1416 59 N3 2py -0.0031 -0.0138 60 N3 2py 0.0210 0.0124 61 N45 1s 0.0008 -0.0024 62 N45 2px -0.0104 -0.0161 63 N45 2px 0.0346 0.0259 64 N45 2py 0.0177 -0.0275 65 N45 2py -0.0339 0.0265 66 N45 2pz -0.0129 0.0414 67 N45 2pz 0.0252 -0.0856 68 N6 2py -0.0067 -0.0080 69 N6 2py 0.0214 0.0131 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 27 u2uduu uuuu -0.544643 0.296636 38 u2uudu uuuu 0.385672 0.148743 79 u2uuud uuuu 0.296493 0.087908 80 u2uuuu duuu -0.244637 0.059847 81 u2uuuu uduu 0.206792 0.042763 83 u2uuuu uudu 0.445535 0.198502 86 u2uuuu uuud -0.393421 0.154780 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.07 3.80 Integral section 0.00 0.00 Orbital transfm. 0.17 0.93 3-part. density 5.28 5.59 Integral section 1.24 8.51 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 458 470 Cond nr: .15E+11 .15E+12 CPU sec: 1707.8 1685.1 3392.9 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .41E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .95E+06 .89E+04 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 499 490 Cond nr: .42E+11 .37E+09 CPU sec: 1867.4 1640.8 3508.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .26E+07 .26E+07 CPU sec: 3.1 2.2 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .35E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .35E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .37E+07 .12E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.9 1.4 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3578.5 3328.3 6906.8 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7915716 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000672-0.049784-0.004049-0.185050-0.137334-0.106849-0.189783-0.773591-1.445768 0.013217 2 0.000656-0.050089-0.004121-0.184636-0.137686-0.107233-0.189960-0.773917-1.446985 0.003249 3 0.000653-0.050067-0.004123-0.184655-0.137623-0.107239-0.189955-0.773850-1.446860 0.000993 4 0.000654-0.050043-0.004121-0.184688-0.137618-0.107243-0.189944-0.773836-1.446839 0.000206 5 0.000655-0.050033-0.004121-0.184702-0.137618-0.107245-0.189939-0.773832-1.446835 0.000390 6 0.000654-0.050043-0.004121-0.184688-0.137619-0.107243-0.189943-0.773836-1.446840 0.000037 7 0.000654-0.050043-0.004121-0.184689-0.137619-0.107243-0.189943-0.773836-1.446840 0.000023 8 0.000654-0.050042-0.004121-0.184689-0.137619-0.107243-0.189943-0.773836-1.446840 0.000002 9 0.000654-0.050042-0.004121-0.184689-0.137619-0.107243-0.189943-0.773836-1.446840 0.000001 10 0.000654-0.050042-0.004121-0.184689-0.137619-0.107243-0.189943-0.773836-1.446840 0.000001 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00032340 0.00033070 0.00065410 VJTIP 0.00001645 0.00001107 0.00002752 VJTIM -0.01482547 -0.03524414 -0.05006961 ATVX -0.00322112 -0.00090010 -0.00412121 AIVX -0.10505037 -0.07963891 -0.18468928 VJAIP -0.04101063 -0.03392109 -0.07493172 VJAIM -0.03418824 -0.02849939 -0.06268762 BVATP -0.01577220 -0.00561653 -0.02138873 BVATM -0.03399160 -0.05186266 -0.08585427 BJATP -0.05694907 -0.03130475 -0.08825382 BJATM -0.06654222 -0.03514719 -0.10168941 BJAIP -0.31622524 -0.18701609 -0.50324133 BJAIM -0.12562528 -0.14496959 -0.27059487 Summed: -0.81306158 -0.63377866 -1.44684024 Reference energy: -303.6171751158 E2 (Non-variational): -1.4468402369 Shift correction: -0.0252432524 E2 (Variational): -1.4720834893 Total energy: -305.0892586051 Residual norm: 0.0000000124 Reference weight: 0.73278 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1113642094 One Inactive Excited: -0.3739784014 Two Inactive Excited: -0.9614976262 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.35050872 -0.00000132 -0.00000233 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.34232248 -0.00000574 -0.00000684 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.29608599 -0.00000281 -0.00000263 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.27412456 0.00000374 0.00000378 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.26351421 0.00000112 0.00000169 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.24391645 -0.00000033 -0.00000088 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.24351517 0.00000115 0.00000122 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.21885773 -0.00000159 -0.00000145 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.19593697 0.00000131 0.00000163 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.19369669 -0.00000045 -0.00000024 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.18310583 -0.00000199 -0.00000218 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.17623857 -0.00000558 -0.00000664 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.17426669 0.00000353 0.00000444 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.16907785 -0.00000122 -0.00000203 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.16783255 -0.00000123 -0.00000106 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.16014534 -0.00000812 -0.00000776 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.15453225 -0.00000419 -0.00000407 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.15325012 -0.00000229 -0.00000207 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.15181992 0.00000117 0.00000106 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.14646034 0.00000238 0.00000214 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.14461156 -0.00000762 -0.00000608 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.14007049 -0.00000128 -0.00000106 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.12741767 0.00001241 0.00001128 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.12349778 -0.00001042 -0.00000892 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.12108383 -0.00000242 -0.00000274 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.10822732 -0.00001810 -0.00001227 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.10642431 0.00001804 0.00001065 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.10633282 -0.00005106 -0.00003279 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.10610109 -0.00003544 -0.00002251 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.10585534 -0.00000044 -0.00000043 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.10514900 -0.00001591 -0.00000973 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.10480840 -0.00000821 -0.00000546 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.10320508 0.00000125 0.00000076 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.10214336 -0.00000355 -0.00000209 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.09913557 -0.00000289 -0.00000128 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.09307196 0.00000297 0.00000116 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.08988057 -0.00000613 -0.00000325 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.08633720 0.00000152 0.00000093 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.08541371 0.00000125 0.00000084 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.08339038 0.00000223 0.00000117 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.08322230 -0.00000118 -0.00000075 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.07775234 -0.00000278 -0.00000167 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.07367876 -0.00000319 -0.00000117 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.07103086 0.00001282 0.00000543 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.06569756 0.00000051 0.00000010 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.06140045 0.00000562 0.00000239 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.05679212 -0.00000351 -0.00000126 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.05597433 0.00001025 0.00000322 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.05416410 0.00000201 0.00000050 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.04761500 -0.00000024 -0.00000018 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.04366267 0.00000159 0.00000052 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.04128179 0.00001125 0.00000271 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.03974255 0.00000457 0.00000113 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.03873908 0.00000905 0.00000417 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.03800755 -0.00000181 -0.00000003 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.03762847 0.00000276 0.00000070 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.03740046 0.00002144 0.00000502 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.03679541 0.00001161 0.00000185 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.03616635 -0.00012749 -0.00002476 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.03586821 0.00000372 0.00000095 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.03567402 -0.00001632 -0.00000328 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.03544285 -0.00000488 -0.00000126 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.03521045 0.00012239 0.00002502 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.03462933 -0.00000324 -0.00000075 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.03312920 -0.00000182 -0.00000042 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.03184160 0.00000333 0.00000023 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.03028571 0.00001928 0.00000368 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.02794119 0.00000866 0.00000119 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.02524216 -0.00000019 0.00000025 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.02310114 0.00000324 0.00000049 0.00000000 VJTU 1 Mu1.0071 In1.007 -0.02124750 0.00000043 0.00000009 0.00000000 VJTU 1 Mu1.0072 In1.007 -0.01827806 -0.00002751 -0.00000276 0.00000000 VJTU 1 Mu1.0073 In1.007 -0.01724025 0.00001585 0.00000149 0.00000000 VJTU 1 Mu1.0074 In1.007 -0.01571591 0.00003098 0.00000268 0.00000000 VJTU 1 Mu1.0075 In1.007 -0.00889781 -0.00000181 -0.00000006 0.00000000 VJTU 1 Mu1.0076 In1.007 -0.00571117 -0.00000009 0.00000000 0.00000000 VJTU 1 Mu1.0077 In1.007 -0.00183754 0.00000247 0.00000004 0.00000000 VJTU 1 Mu1.0078 In1.007 0.00317682 -0.00000213 0.00000004 0.00000000 VJTU 1 Mu1.0079 In1.007 0.00448693 0.00000088 -0.00000003 0.00000000 VJTU 1 Mu1.0080 In1.007 0.00687537 -0.00000456 0.00000022 0.00000000 VJTU 1 Mu1.0081 In1.007 0.01178596 -0.00000147 0.00000007 0.00000000 VJTU 1 Mu1.0082 In1.007 0.01314616 0.00000187 -0.00000023 0.00000000 VJTU 1 Mu1.0083 In1.007 0.01632477 0.00000086 -0.00000003 0.00000000 VJTU 1 Mu1.0084 In1.007 0.01891684 0.00000256 -0.00000023 0.00000000 VJTU 1 Mu1.0085 In1.007 0.01943327 0.00000325 -0.00000032 0.00000000 VJTU 1 Mu1.0086 In1.007 0.02947169 0.00000322 -0.00000045 0.00000000 VJTU 1 Mu1.0087 In1.007 0.03113363 -0.00000961 0.00000206 0.00000000 VJTU 1 Mu1.0088 In1.007 0.03163799 -0.00001894 0.00000383 0.00000000 VJTU 1 Mu1.0089 In1.007 0.03194366 -0.00002272 0.00000465 0.00000000 VJTU 1 Mu1.0090 In1.007 0.03931650 -0.00000109 0.00000015 0.00000000 VJTU 1 Mu1.0091 In1.007 0.04200174 -0.00000802 0.00000247 0.00000000 VJTU 1 Mu1.0092 In1.007 0.04780426 -0.00000253 0.00000147 0.00000000 VJTU 1 Mu1.0093 In1.007 0.05088195 -0.00003941 0.00001735 0.00000000 VJTU 1 Mu1.0094 In1.007 0.05203074 -0.00002326 0.00001160 0.00000000 VJTU 1 Mu1.0095 In1.007 0.05296168 -0.00001425 0.00000558 0.00000000 VJTU 1 Mu1.0096 In1.007 0.05399691 0.00002069 -0.00000508 0.00000000 VJTU 1 Mu1.0097 In1.007 0.05423922 -0.00004487 0.00001708 0.00000000 VJTU 1 Mu1.0098 In1.007 0.05500032 -0.00005405 0.00002457 0.00000000 VJTU 1 Mu1.0099 In1.007 0.05688153 0.00000944 -0.00000206 0.00000000 VJTU 1 Mu1.0100 In1.007 0.07710933 0.00000193 -0.00000126 0.00000000 VJTU 1 Mu1.0101 In1.007 0.08782524 0.00001756 -0.00001037 0.00000000 VJTU 1 Mu1.0102 In1.007 0.09218502 -0.00000454 0.00000170 0.00000000 VJTU 1 Mu1.0103 In1.007 0.09808707 0.00002163 -0.00001302 0.00000000 VJTU 1 Mu1.0104 In1.007 0.10039998 0.00004439 -0.00002568 0.00000000 VJTU 1 Mu1.0105 In1.007 0.10102942 -0.00004870 0.00002914 0.00000000 VJTU 1 Mu1.0106 In1.007 0.10154246 -0.00001826 0.00001162 0.00000000 VJTU 1 Mu1.0107 In1.007 0.10229953 0.00004602 -0.00002855 0.00000000 VJTU 1 Mu1.0108 In1.007 0.10288858 0.00003526 -0.00002052 0.00000000 VJTU 1 Mu1.0109 In1.007 0.10398851 0.00001753 -0.00001525 0.00000000 VJTU 1 Mu1.0110 In1.007 0.12078949 -0.00000217 0.00000378 0.00000000 VJTU 1 Mu1.0111 In1.007 0.12103374 0.00001203 -0.00000884 0.00000000 VJTU 1 Mu1.0112 In1.007 0.12305349 0.00001480 -0.00001179 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0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.014 -0.57990419 0.00004742 0.00006775 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 -0.52070446 0.00021247 0.00026421 0.00000006 VJTIP 2 Mu2.0013 In2.006 In1.014 -0.52020948 -0.00016058 -0.00021352 0.00000003 VJTIP 2 Mu2.0014 In2.006 In1.014 -0.51927397 -0.00044887 -0.00053382 0.00000024 VJTIP 2 Mu2.0015 In2.006 In1.014 -0.47328600 0.00021976 0.00031798 0.00000007 VJTIP 2 Mu2.0016 In2.006 In1.014 -0.47165917 -0.00004786 -0.00003129 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.014 -0.47015329 -0.00104524 -0.00139617 0.00000146 VJTIP 2 Mu2.0018 In2.006 In1.014 -0.45355562 -0.00000785 -0.00000987 0.00000000 VJTIP 2 Mu2.0019 In2.006 In1.014 -0.45200021 -0.00037138 -0.00057052 0.00000021 VJTIP 2 Mu2.0020 In2.006 In1.014 -0.44822128 0.00009884 0.00015109 0.00000001 VJTIP 2 Mu2.0021 In2.006 In1.014 -0.40344259 0.00032045 0.00050316 0.00000016 VJTIP 2 Mu2.0022 In2.006 In1.014 -0.40012074 -0.00069099 -0.00105124 0.00000073 VJTIP 2 Mu2.0023 In2.006 In1.014 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Mu2.0012 In2.006 In1.015 -0.53905841 -0.00029559 -0.00040995 0.00000012 VJTIP 2 Mu2.0013 In2.006 In1.015 -0.53856343 -0.00016738 -0.00024686 0.00000004 VJTIP 2 Mu2.0014 In2.006 In1.015 -0.53762791 -0.00030903 -0.00041706 0.00000013 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.49163994 -0.00049910 -0.00071291 0.00000036 VJTIP 2 Mu2.0016 In2.006 In1.015 -0.49001311 0.00061762 0.00091233 0.00000056 VJTIP 2 Mu2.0017 In2.006 In1.015 -0.48850724 0.00006189 0.00005406 0.00000000 VJTIP 2 Mu2.0018 In2.006 In1.015 -0.47190957 -0.00070427 -0.00108858 0.00000077 VJTIP 2 Mu2.0019 In2.006 In1.015 -0.47035416 0.00028918 0.00057740 0.00000017 VJTIP 2 Mu2.0020 In2.006 In1.015 -0.46657523 0.00014680 0.00014052 0.00000002 VJTIP 2 Mu2.0021 In2.006 In1.015 -0.42179654 0.00040566 0.00045096 0.00000018 VJTIP 2 Mu2.0022 In2.006 In1.015 -0.41847469 0.00000599 0.00011755 0.00000000 VJTIP 2 Mu2.0023 In2.006 In1.015 -0.36889859 -0.00004343 -0.00006697 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.015 -0.32245338 -0.00001307 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0.00045768 0.00000015 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.66284785 -0.00056283 -0.00080063 0.00000045 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.66191234 0.00051785 0.00071997 0.00000037 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.61592437 0.00036819 0.00047783 0.00000018 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.61429754 0.00003707 0.00007635 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.61279167 0.00010256 0.00013482 0.00000001 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.59619399 0.00024914 0.00033151 0.00000008 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59463858 -0.00019134 -0.00025989 0.00000005 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59085965 0.00002411 0.00003020 0.00000000 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.54608097 0.00001383 0.00003011 0.00000000 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.54275912 -0.00010173 -0.00016712 0.00000002 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.49318302 0.00001388 0.00001718 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.44673781 -0.00000213 0.00000005 0.00000000 VJTIM 1 Mu1.0004 In1.004 In1.003 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0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.008 0.10818234 -0.00044877 0.00028349 -0.00000013 VJTIM 1 Mu1.0005 In1.010 In1.008 0.11038289 0.00002167 0.00001212 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.008 0.13606624 0.00001425 -0.00000789 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.008 0.19024648 -0.00000132 -0.00000358 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.52645991 -0.00097307 -0.00094661 0.00000092 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.50031067 -0.00008609 -0.00009455 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.46042440 0.00030123 0.00036568 0.00000011 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.45792145 0.00100276 0.00107724 0.00000108 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.45572091 -0.00252881 -0.00249174 0.00000630 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.43003755 -0.00024818 -0.00027632 0.00000007 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.37585732 -0.00000258 -0.00000134 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.21115628 0.00000265 0.00000669 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 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1 Mu1.0001 In1.011 In1.007 0.03849665 0.00002100 -0.00000515 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.007 0.06464589 0.00000168 -0.00000072 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.007 0.10453216 -0.00002021 0.00000724 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.007 0.10703511 -0.00005448 0.00003862 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.007 0.10923565 0.00010250 -0.00006041 -0.00000001 VJTIM 1 Mu1.0006 In1.011 In1.007 0.13491901 0.00001243 -0.00000945 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.18909924 0.00000518 -0.00000303 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.02174389 -0.00014312 0.00001990 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 0.04789313 -0.00001589 0.00000458 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.008 0.08777940 0.00015048 -0.00008793 -0.00000001 VJTIM 1 Mu1.0004 In1.011 In1.008 0.09028234 0.00033167 -0.00018863 -0.00000006 VJTIM 1 Mu1.0005 In1.011 In1.008 0.09248289 -0.00065144 0.00036792 -0.00000024 VJTIM 1 Mu1.0006 In1.011 In1.008 0.11816625 -0.00005893 0.00004173 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.008 0.17234648 0.00000008 -0.00000008 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.54435990 -0.00006003 -0.00005928 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.51821067 -0.00000535 -0.00000548 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.47832440 -0.00027500 -0.00030924 0.00000009 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.47582145 0.00039260 0.00042568 0.00000017 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.47362090 -0.00017368 -0.00016139 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 -0.44793755 -0.00003189 -0.00003563 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.39375731 0.00000056 -0.00000294 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.22905628 -0.00001769 0.00002669 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.22868465 0.00001188 -0.00002744 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.22634952 -0.00000836 0.00000188 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.20880335 0.00000628 0.00000581 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.009 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0.00002594 0.00000000 VJTIM 1 Mu1.0017 In1.011 In1.010 -0.21535294 -0.00020914 -0.00020157 0.00000004 VJTIM 1 Mu1.0018 In1.011 In1.010 -0.16796141 -0.00065212 -0.00056542 0.00000037 VJTIM 1 Mu1.0019 In1.011 In1.010 -0.16752333 0.00059536 0.00051385 0.00000031 VJTIM 1 Mu1.0020 In1.011 In1.010 0.07956722 0.00019703 -0.00008049 -0.00000002 VJTIM 1 Mu1.0021 In1.011 In1.010 0.08128113 0.00025762 -0.00010837 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.02591363 0.00015964 0.00002389 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 0.00023561 0.00001084 -0.00000002 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 0.04012188 -0.00008589 0.00003016 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.007 0.04262483 0.00006750 0.00000270 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.007 0.04482537 -0.00038051 0.00005637 -0.00000002 VJTIM 1 Mu1.0006 In1.012 In1.007 0.07050873 -0.00003332 0.00001079 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.007 0.12468896 -0.00000054 0.00000001 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.007 0.28939000 -0.00003746 0.00003691 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.007 0.28976162 -0.00005099 0.00004581 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.007 0.29209675 -0.00006700 0.00005852 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.04266639 0.00003744 0.00000750 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.01651715 0.00000070 0.00000002 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 0.02336912 0.00002952 -0.00000171 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 0.02587206 -0.00061741 0.00009913 -0.00000006 VJTIM 1 Mu1.0005 In1.012 In1.008 0.02807261 -0.00013785 0.00001796 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.05375597 0.00000165 -0.00000126 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.10793620 -0.00000034 0.00000097 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.27263723 -0.00001041 0.00000940 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.27300886 -0.00000028 0.00000040 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.27534399 -0.00003972 0.00003186 0.00000000 VJTIM 1 Mu1.0011 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0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.24392860 0.00006058 0.00008643 0.00000001 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.24304546 -0.00010108 -0.00011782 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.22452477 0.00021934 0.00022888 0.00000005 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.22424707 0.00005759 0.00006390 0.00000000 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.22237794 -0.00017321 -0.00017655 0.00000003 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.17498640 -0.00005303 -0.00004864 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.17454832 -0.00025022 -0.00021104 0.00000005 VJTIM 1 Mu1.0020 In1.012 In1.009 0.07254223 0.00016757 -0.00006182 -0.00000001 VJTIM 1 Mu1.0021 In1.012 In1.009 0.07425614 0.00022950 -0.00009078 -0.00000002 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.66615547 -0.00012877 -0.00011962 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.64000623 -0.00001226 -0.00001326 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.60011996 0.00022007 0.00024810 0.00000005 VJTIM 1 Mu1.0004 In1.012 In1.010 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0.00007608 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.36838022 0.00002204 0.00006148 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.011 -0.36604508 -0.00008725 -0.00007674 0.00000001 VJTIM 1 Mu1.0011 In1.012 In1.011 -0.34849892 -0.00002494 -0.00002774 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.011 -0.32053602 -0.00005559 -0.00008512 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.011 -0.31921389 0.00005752 0.00008749 0.00000001 VJTIM 1 Mu1.0014 In1.012 In1.011 -0.31833074 -0.00006172 -0.00007200 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.011 -0.29981005 -0.00006155 -0.00006489 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.29953236 -0.00001699 -0.00001717 0.00000000 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.29766322 0.00010735 0.00011291 0.00000001 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.25027169 0.00002768 0.00003915 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.24983360 -0.00017165 -0.00018436 0.00000003 VJTIM 1 Mu1.0020 In1.012 In1.011 -0.00274306 0.00012198 0.00000183 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.011 -0.00102915 0.00013550 0.00000076 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.04586661 -0.00001733 -0.00000316 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.01971737 -0.00000119 -0.00000011 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 0.02016890 0.00023826 -0.00002738 -0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.007 0.02267185 -0.00027925 0.00003383 -0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.007 0.02487239 0.00010014 -0.00001298 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.05055575 0.00001944 -0.00000554 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.007 0.10473598 0.00000420 -0.00000136 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.007 0.26943702 -0.00005513 0.00006069 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.26980864 0.00000379 -0.00001513 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.27214377 -0.00001539 0.00001572 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.28968994 -0.00000171 0.00000187 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.06261937 0.00000014 -0.00000245 0.00000000 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In1.009 -0.24420005 0.00006052 0.00007375 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24233092 0.00024308 0.00030417 0.00000007 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.19493938 -0.00114256 -0.00110611 0.00000126 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19450130 -0.00138235 -0.00133971 0.00000185 VJTIM 1 Mu1.0020 In1.013 In1.009 0.05258925 -0.00032918 0.00010603 -0.00000003 VJTIM 1 Mu1.0021 In1.013 In1.009 0.05430316 0.00018557 -0.00006077 -0.00000001 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.68610845 0.00075329 0.00076025 0.00000057 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.65995921 0.00006523 0.00006694 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.62007295 -0.00042505 -0.00035666 0.00000015 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.61757000 -0.00180616 -0.00173414 0.00000313 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.61536945 0.00369098 0.00372531 0.00001375 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.58968609 0.00038552 0.00038869 0.00000015 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.53550586 -0.00000056 -0.00000061 0.00000000 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0.00030762 0.00000808 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.00308213 0.00045596 0.00000790 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.70400845 0.00010004 0.00008354 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.67785921 0.00000964 0.00000853 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.63797294 -0.00019715 -0.00022467 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.63546999 0.00020823 0.00022326 0.00000005 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.63326945 0.00004245 0.00005981 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.60758609 -0.00000695 -0.00000753 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.55340586 -0.00000309 -0.00000554 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.38870482 -0.00003733 0.00000038 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.38833320 0.00002864 -0.00001880 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.38599807 0.00000651 0.00001528 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.36845190 -0.00000006 0.00000058 0.00000000 VJTIM 1 Mu1.0012 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0.00000010 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.69988028 0.00109214 0.00117612 0.00000128 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.69767973 -0.00240124 -0.00244228 0.00000586 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.67199637 -0.00023707 -0.00023976 0.00000006 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.61781614 -0.00000504 -0.00000586 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.45311510 -0.00005222 -0.00008413 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.45274348 -0.00001950 -0.00006579 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.45040835 0.00014348 0.00010041 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.43286218 0.00003478 0.00004367 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.40489928 0.00003833 0.00005079 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.40357715 -0.00005751 -0.00006978 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.40269400 -0.00000630 -0.00000542 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.38417331 0.00027731 0.00032085 0.00000009 VJTIM 1 Mu1.0016 In1.013 In1.012 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In1.009 -0.58630056 -0.00069417 -0.00073258 0.00000051 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.58379761 -0.00205363 -0.00207502 0.00000426 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.58159707 0.00432296 0.00422253 0.00001825 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.55591371 0.00042827 0.00045852 0.00000020 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.50173348 0.00000477 0.00000099 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.33703244 0.00012976 0.00010640 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.33666082 0.00014119 0.00012993 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.33432568 0.00004882 0.00012080 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.31677951 -0.00006776 -0.00006882 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.28881662 0.00007681 0.00013637 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.28749448 0.00001044 -0.00000401 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.28661134 -0.00047234 -0.00059943 0.00000028 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.26809065 0.00038035 0.00043912 0.00000017 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.26781295 0.00009145 0.00013409 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.26594382 -0.00034683 -0.00040759 0.00000014 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.21855228 -0.00156867 -0.00163096 0.00000256 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.21811420 0.00162201 0.00168616 0.00000273 VJTIM 1 Mu1.0020 In1.014 In1.009 0.02897635 0.00062134 -0.00009640 -0.00000006 VJTIM 1 Mu1.0021 In1.014 In1.009 0.03069026 0.00058913 -0.00009752 -0.00000006 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.70972135 -0.00011936 -0.00009294 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.68357212 -0.00000820 -0.00000895 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.64368585 -0.00017652 -0.00013521 0.00000002 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.64118290 0.00634629 0.00624738 0.00003965 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.63898235 -0.00005510 -0.00001102 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.61329899 -0.00017776 -0.00018877 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.55911876 0.00002540 0.00001632 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.39441773 -0.00000952 0.00000663 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.39404610 -0.00003048 -0.00001855 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.39171097 -0.00005571 -0.00001598 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.37416480 0.00005065 0.00004644 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.34620191 0.00012906 -0.00003660 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.34487977 -0.00004950 -0.00010071 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.34399663 0.00022375 0.00029070 0.00000007 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.32547593 0.00038191 0.00049371 0.00000019 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.32519824 0.00012374 0.00015976 0.00000002 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.32332910 0.00020617 0.00029630 0.00000006 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.27593757 -0.00142369 -0.00159851 0.00000228 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.27549949 -0.00236494 -0.00220871 0.00000522 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.02840894 -0.00257409 -0.00040835 0.00000105 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.02669503 0.00028947 0.00004085 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.72762135 -0.00025956 -0.00024063 0.00000006 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.70147211 -0.00002785 -0.00003018 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.66158584 -0.00028299 -0.00033553 0.00000009 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.65908289 -0.00067636 -0.00074533 0.00000050 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.65688235 0.00223953 0.00223772 0.00000501 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.63119899 0.00021628 0.00022979 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.57701876 0.00000450 0.00000291 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.41231772 0.00000322 0.00002414 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.41194610 -0.00002294 -0.00000635 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.40961097 -0.00013831 -0.00013498 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.39206480 -0.00001606 -0.00001828 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.36410190 0.00004729 0.00006074 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.36277977 0.00000640 0.00001527 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.36189662 -0.00029308 -0.00039573 0.00000012 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.34337593 0.00018823 0.00020627 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.34309824 0.00008483 0.00010387 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.34122910 -0.00017539 -0.00019917 0.00000003 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.29383757 -0.00058828 -0.00067881 0.00000040 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29339949 0.00052557 0.00063035 0.00000033 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.04630894 0.00008306 0.00001965 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.04459503 0.00008834 0.00002102 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.79203163 0.00016135 0.00015894 0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.76588239 0.00001432 0.00001447 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.72599612 0.00009013 0.00009971 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.72349318 -0.00129421 -0.00112564 0.00000146 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.72129263 -0.00040293 -0.00036118 0.00000015 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.69560927 0.00000635 0.00000900 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.64142904 -0.00000797 -0.00001019 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.47672801 -0.00005981 -0.00008409 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47635638 0.00011668 0.00014595 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47402125 0.00015934 0.00014130 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.45647508 -0.00000142 -0.00000254 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.42851218 0.00006201 0.00000631 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42719005 -0.00006946 -0.00011113 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42630691 -0.00009220 -0.00010009 0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.40778621 0.00022420 0.00026112 0.00000006 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40750852 0.00009285 0.00010823 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40563938 0.00042418 0.00066108 0.00000028 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35824785 -0.00010162 -0.00013622 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35780977 -0.00014082 -0.00054778 0.00000008 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.11071922 -0.00075867 -0.00045999 0.00000035 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.10900531 -0.00016759 -0.00009389 0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.81198461 -0.00085152 -0.00070508 0.00000060 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.78583537 -0.00008756 -0.00007474 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.74594910 -0.00009840 -0.00001772 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.74344616 -0.00059144 -0.00046257 0.00000027 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.74124561 0.00155972 0.00145156 0.00000226 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.71556225 0.00017251 0.00015201 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.66138202 0.00000730 0.00000693 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.49668099 0.00011718 0.00009172 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.49630936 0.00009017 0.00002788 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49397423 -0.00002752 -0.00015390 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.47642806 -0.00000508 -0.00000107 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.44846516 -0.00011817 -0.00007883 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.44714303 0.00012804 0.00012802 0.00000002 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44625989 0.00010371 0.00002489 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.42773919 -0.00021559 -0.00025000 0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42746150 -0.00003901 -0.00004533 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42559236 0.00016781 0.00015813 0.00000003 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.37820083 0.00050139 0.00061996 0.00000031 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37776275 -0.00043436 -0.00049671 0.00000022 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.13067220 -0.00016897 -0.00011619 0.00000002 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.12895829 -0.00023460 -0.00015638 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.08783346 0.00032446 0.00012698 0.00000004 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.06168422 0.00002464 0.00000856 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.02179795 -0.00033226 -0.00003913 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.01929500 -0.00035819 -0.00003455 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.01709446 0.00023145 0.00001883 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 0.00858890 0.00002418 -0.00000103 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.06276913 0.00000137 0.00000019 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.22747017 -0.00006673 0.00005860 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.22784179 -0.00012547 0.00010552 -0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.007 0.23017693 -0.00024446 0.00019657 -0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.007 0.24772310 0.00000445 -0.00001029 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27568599 0.00050154 -0.00049445 -0.00000025 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27700812 -0.00033751 0.00034422 -0.00000012 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27789127 -0.00017096 0.00014274 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.29641196 -0.00025993 0.00026889 -0.00000007 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29668966 -0.00004609 0.00004982 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.29855879 0.00016675 -0.00017111 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.10458622 0.00011676 0.00004582 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.07843698 0.00000681 0.00000250 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.03855071 -0.00037322 -0.00008001 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.03604776 -0.00113722 -0.00025672 0.00000029 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.03384722 -0.00055139 -0.00011433 0.00000006 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.00816386 -0.00001635 -0.00000067 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 0.04601637 -0.00000231 -0.00000099 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.21071741 -0.00003128 0.00003197 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.21108903 0.00007536 -0.00007780 -0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.008 0.21342417 -0.00004175 0.00001198 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.23097033 0.00001001 -0.00001060 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25893323 -0.00014450 0.00014738 -0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.008 0.26025536 -0.00030776 0.00030248 -0.00000009 VJTIM 1 Mu1.0014 In1.015 In1.008 0.26113851 0.00011986 -0.00014119 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.27965920 -0.00025052 0.00026123 -0.00000007 VJTIM 1 Mu1.0016 In1.015 In1.008 0.27993689 -0.00007742 0.00007742 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28180603 0.00013018 -0.00018981 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.67069001 -0.00193374 -0.00168706 0.00000326 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.64454077 -0.00017777 -0.00017654 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.60465450 0.00105070 0.00104511 0.00000110 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.60215155 0.00137338 0.00134839 0.00000185 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.59995101 -0.00105695 -0.00094806 0.00000100 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.57426765 -0.00013449 -0.00014150 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.52008742 0.00000370 0.00000095 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.35538638 0.00005354 0.00005178 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.35501476 -0.00000254 -0.00000340 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.35267963 -0.00017239 -0.00013658 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.33513346 0.00006049 0.00004586 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.30717056 -0.00056395 -0.00063007 0.00000036 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.30584843 0.00047395 0.00053223 0.00000025 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.30496528 0.00002589 0.00000043 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.28644459 0.00056723 0.00061129 0.00000035 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.28616690 0.00014823 0.00014492 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28429776 -0.00044971 -0.00048501 0.00000022 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.23690623 0.00007251 0.00004973 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23646815 -0.00056657 -0.00059121 0.00000033 VJTIM 1 Mu1.0020 In1.015 In1.009 0.01062240 0.00033198 -0.00002099 -0.00000001 VJTIM 1 Mu1.0021 In1.015 In1.009 0.01233631 0.00048018 -0.00003512 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.72807530 -0.00040103 -0.00027989 0.00000011 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.70192606 -0.00004348 -0.00003297 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.66203979 0.00091328 0.00088090 0.00000080 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.65953684 0.00429531 0.00423536 0.00001819 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.65733630 0.00220357 0.00217679 0.00000480 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.63165294 0.00007487 0.00008211 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.57747271 0.00000697 0.00001267 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.41277167 0.00004565 0.00005852 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41240005 -0.00020390 -0.00031026 0.00000006 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.41006491 -0.00023517 -0.00022075 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.39251875 -0.00001432 -0.00000396 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36455585 0.00020547 0.00037345 0.00000008 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36323372 0.00046279 0.00052805 0.00000024 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.36235057 -0.00002452 0.00000998 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.34382988 0.00047015 0.00052743 0.00000025 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34355219 0.00011402 0.00013648 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.34168305 -0.00002080 0.00026028 -0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29429151 0.00002525 0.00001140 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29385343 0.00031841 0.00003767 0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.04676289 0.00356536 0.00093559 0.00000334 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.04504898 0.00053061 0.00013066 0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.74597530 -0.00158059 -0.00139085 0.00000220 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.71982606 -0.00014263 -0.00013463 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.67993979 -0.00011856 -0.00010508 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.67743684 0.00030090 0.00029769 0.00000009 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.67523630 -0.00043564 -0.00039789 0.00000017 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.64955294 -0.00004957 -0.00004858 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.59537271 0.00000266 0.00000119 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43067167 0.00024143 0.00028096 0.00000007 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43030005 0.00021174 0.00024526 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.42796491 -0.00021030 -0.00017382 0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.41041874 0.00000825 0.00000197 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38245585 -0.00046358 -0.00052151 0.00000024 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38113371 0.00042002 0.00047528 0.00000020 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.38025057 -0.00000959 0.00002013 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.36172988 0.00004256 0.00004577 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36145218 -0.00002641 -0.00003891 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.35958305 0.00004881 0.00007630 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31219151 -0.00017461 -0.00020151 0.00000004 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31175343 0.00002077 -0.00000061 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.06466288 0.00049209 0.00017671 0.00000009 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.06294897 0.00052366 0.00018049 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.81038558 -0.00016335 -0.00008026 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.78423634 -0.00001756 -0.00000884 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.74435007 -0.00013787 -0.00009777 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.74184712 -0.00571197 -0.00516097 0.00002948 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.73964658 -0.00217268 -0.00197513 0.00000429 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.71396322 -0.00004478 -0.00003996 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.65978299 -0.00002412 -0.00001098 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.49508195 0.00012629 0.00010457 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49471033 -0.00003961 -0.00002625 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.49237519 -0.00015129 -0.00014373 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.47482902 0.00001288 0.00001557 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.44686613 -0.00001283 0.00005627 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44554400 0.00006614 0.00009027 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44466085 0.00004970 0.00006538 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.42614016 0.00008701 0.00010904 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42586246 0.00001733 0.00001550 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.42399333 0.00010384 -0.00031105 -0.00000003 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.37660179 -0.00001681 -0.00001834 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37616371 -0.00019833 0.00010071 -0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.12907316 0.00073840 0.00049752 0.00000037 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.12735925 0.00013950 0.00008633 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.83033856 -0.00215116 -0.00174854 0.00000376 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.80418932 -0.00019536 -0.00016070 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.76430305 -0.00107086 -0.00090831 0.00000097 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.76180010 -0.00057407 -0.00044627 0.00000026 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.75959956 -0.00051292 -0.00052662 0.00000027 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.73391620 -0.00003173 -0.00002936 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 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Mu1.0020 In1.015 In1.013 -0.14902614 0.00043341 0.00032114 0.00000014 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.14731224 0.00034064 0.00024097 0.00000008 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.85395146 -0.00062909 -0.00039622 0.00000025 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.82780222 -0.00004707 -0.00002703 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.78791595 -0.00117247 -0.00103077 0.00000121 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.78541300 -0.00537862 -0.00482479 0.00002595 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.78321246 -0.00226783 -0.00201817 0.00000458 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.75752910 -0.00006750 -0.00006092 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.70334887 -0.00001540 -0.00000012 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.53864783 0.00039376 0.00042484 0.00000017 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.53827621 -0.00036936 -0.00048439 0.00000018 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.53594107 -0.00053306 -0.00047501 0.00000025 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.51839490 0.00002321 0.00002801 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.49043201 0.00019604 0.00035614 0.00000007 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.48910988 0.00051051 0.00056326 0.00000029 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.48822673 0.00014304 0.00024456 0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.46970604 -0.00047181 -0.00049631 0.00000023 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.46942834 -0.00015725 -0.00017104 0.00000003 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.46755921 0.00018481 -0.00010573 -0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.42016767 -0.00042034 -0.00047578 0.00000020 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.41972959 -0.00035254 -0.00031854 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.17263904 0.00152594 0.00129781 0.00000198 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.17092514 0.00061648 0.00048228 0.00000030 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.11247449 -0.00008858 -0.00003737 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.08632525 -0.00000569 -0.00000247 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.04643898 0.00027645 0.00007118 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.04393603 -0.00019143 -0.00004881 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.04173549 0.00013134 0.00003201 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.01605213 0.00001988 0.00000191 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 0.03812810 0.00000361 -0.00000018 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.20282914 -0.00002530 0.00003175 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.20320076 0.00005759 -0.00005239 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.20553590 0.00000794 0.00000052 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.22308206 -0.00000558 0.00000745 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.25104496 0.00008313 -0.00006375 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.25236709 0.00018591 -0.00015867 -0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.007 0.25325024 -0.00010724 0.00010323 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.007 0.27177093 -0.00017728 0.00017066 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0.20632930 0.00001174 -0.00001273 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.23429220 -0.00023863 0.00023969 -0.00000006 VJTIM 1 Mu1.0013 In1.016 In1.008 0.23561433 0.00026076 -0.00024755 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.23649747 0.00025295 -0.00026402 -0.00000007 VJTIM 1 Mu1.0015 In1.016 In1.008 0.25501817 -0.00021231 0.00020766 -0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.008 0.25529586 -0.00006308 0.00006332 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.008 0.25716500 0.00018882 -0.00018299 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.69533104 0.00058857 0.00049078 0.00000029 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.66918181 0.00005602 0.00005323 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.62929554 -0.00081770 -0.00080390 0.00000066 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.62679259 0.00040097 0.00039653 0.00000016 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.62459204 -0.00023541 -0.00023636 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.59890869 -0.00003969 -0.00004499 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.54472845 -0.00000254 -0.00001024 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.38002742 -0.00000399 0.00004402 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.37965579 -0.00004579 -0.00008514 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.37732066 0.00006278 0.00006739 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.35977449 -0.00000505 0.00000317 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.33181160 0.00013540 0.00011254 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.33048946 -0.00016898 -0.00021637 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.32960632 -0.00003161 -0.00001773 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.31108562 0.00020814 0.00025825 0.00000005 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.31080793 0.00010260 0.00010868 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.30893879 0.00075469 0.00081031 0.00000061 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.26154726 -0.00150328 -0.00170715 0.00000257 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26110918 -0.00150589 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0.00021777 0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.38609322 0.00005872 0.00006239 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.38422408 0.00019044 0.00021946 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.33683255 -0.00042393 -0.00050365 0.00000021 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.33639446 -0.00052671 -0.00063828 0.00000034 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.08930392 -0.00021073 -0.00008618 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.08759001 -0.00002912 -0.00000343 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.83502661 0.00037005 0.00031959 0.00000012 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.80887737 0.00003967 0.00003649 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.76899110 0.00033279 0.00036642 0.00000012 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.76648815 0.00335487 0.00309711 0.00001039 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.76428761 -0.00366656 -0.00340559 0.00001249 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.73860425 -0.00041130 -0.00038014 0.00000016 VJTIM 1 Mu1.0007 In1.016 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0.00000000 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.15371420 0.00003853 0.00003085 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.15200029 -0.00016861 -0.00012613 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.85497959 0.00060703 0.00049161 0.00000030 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.82883035 0.00005646 0.00004600 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.78894408 0.00042549 0.00035938 0.00000015 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.78644113 0.00002874 -0.00000273 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.78424059 0.00015620 0.00015608 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.75855723 0.00001473 0.00001709 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.70437700 0.00000270 0.00000674 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.53967596 -0.00004852 -0.00006773 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.53930434 -0.00014292 -0.00009165 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.53696921 0.00012257 0.00009285 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.51942304 0.00000004 -0.00000014 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.49146014 0.00014093 0.00013976 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.49013801 0.00010103 0.00011256 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.48925486 -0.00003954 0.00002193 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.47073417 -0.00012784 -0.00012440 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.47045648 -0.00006340 -0.00006351 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.46858734 -0.00059799 -0.00056982 0.00000034 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.42119581 0.00073105 0.00089823 0.00000066 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.42075773 0.00039027 0.00048976 0.00000019 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.17366718 0.00002275 0.00001819 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.17195327 -0.00008021 -0.00007278 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.87859249 0.00134220 0.00104245 0.00000140 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.85244325 0.00013187 0.00010397 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.81255698 0.00062190 0.00049886 0.00000031 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.81005403 0.00282182 0.00245899 0.00000694 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.80785349 -0.00286888 -0.00256788 0.00000737 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.78217013 -0.00033047 -0.00029532 0.00000010 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.72798990 -0.00000589 -0.00000586 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.56328886 -0.00013873 -0.00015143 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.56291724 0.00018866 0.00022197 0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.56058211 0.00056369 0.00056438 0.00000032 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.54303594 -0.00000400 -0.00000298 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.51507304 0.00013953 0.00002129 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.51375091 -0.00023326 -0.00022883 0.00000005 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.51286776 0.00009582 0.00036774 0.00000004 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.49434707 0.00004205 0.00007291 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.49406938 -0.00002437 -0.00003250 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.49220024 0.00016648 0.00016921 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.44480871 0.00032599 0.00039500 0.00000013 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.44437063 0.00013910 0.00032390 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.19728008 -0.00098064 -0.00089917 0.00000088 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.19556617 -0.00016605 -0.00017909 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.89694644 0.00322584 0.00255144 0.00000823 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.87079720 0.00029050 0.00023326 0.00000007 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.83091093 0.00078139 0.00062247 0.00000049 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.82840798 -0.00016201 -0.00020151 0.00000003 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.82620744 0.00097026 0.00088423 0.00000086 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.80052408 0.00009094 0.00007850 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.74634385 -0.00001120 -0.00000373 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.58164281 -0.00043318 -0.00041837 0.00000018 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.58127119 -0.00057542 -0.00058876 0.00000034 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.57893605 0.00036968 0.00013637 0.00000005 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.56138988 -0.00001594 0.00000477 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.53342699 0.00053073 0.00076539 0.00000041 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.53210485 -0.00052791 -0.00059479 0.00000031 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.53122171 0.00016442 0.00005508 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.51270102 0.00032227 0.00034569 0.00000011 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.51242332 0.00014838 0.00016734 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.51055419 -0.00043277 -0.00049483 0.00000021 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.46316265 0.00039495 0.00045206 0.00000018 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.46272457 -0.00025994 -0.00037041 0.00000010 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.21563402 0.00094885 0.00085856 0.00000081 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.21392011 -0.00062726 -0.00056593 0.00000035 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.14185607 0.00017343 0.00009856 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.11570683 0.00001170 0.00000696 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.07582056 -0.00006514 -0.00002365 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.07331761 -0.00008317 -0.00002681 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.07111707 -0.00008261 -0.00002718 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.04543371 0.00000018 0.00000009 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 0.00874652 0.00000097 0.00000004 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.17344756 -0.00005852 0.00004394 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.17381918 -0.00002551 0.00001248 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.17615432 0.00002121 -0.00001608 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.19370048 0.00000077 -0.00000328 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.22166338 0.00008554 -0.00006958 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.007 0.22298551 -0.00006399 0.00006126 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.007 0.22386866 0.00024729 -0.00019745 -0.00000005 VJTIM 1 Mu1.0015 In1.017 In1.007 0.24238935 -0.00023452 0.00021731 -0.00000005 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24266704 -0.00008433 0.00008251 -0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24453618 0.00005115 -0.00004774 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.29192772 0.00027853 -0.00031435 -0.00000009 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29236580 0.00026473 -0.00028551 -0.00000008 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.15860883 0.00002088 -0.00000108 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.13245959 0.00000052 -0.00000002 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.09257332 -0.00012282 -0.00006359 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.09007037 -0.00070101 -0.00037875 0.00000027 VJTIM 1 Mu1.0005 In1.017 In1.008 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Mu1.0018 In1.017 In1.008 0.27517495 0.00024803 -0.00026929 -0.00000007 VJTIM 1 Mu1.0019 In1.017 In1.008 0.27561304 -0.00020212 0.00015426 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.72471262 -0.00110899 -0.00092900 0.00000103 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.69856338 -0.00010355 -0.00009657 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.65867711 0.00020972 0.00019499 0.00000004 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.65617417 0.00029458 0.00027858 0.00000008 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.65397362 0.00053810 0.00051949 0.00000028 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.62829026 0.00003103 0.00003940 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.57411003 0.00000335 -0.00000099 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.40940900 0.00006498 0.00007558 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.40903737 0.00001780 0.00000280 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.40670224 -0.00008080 -0.00008162 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.38915607 0.00001270 0.00000428 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.36119317 -0.00024799 -0.00025704 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.35987104 0.00019660 0.00020884 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.35898790 -0.00002640 -0.00007697 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.34046720 0.00058655 0.00059748 0.00000035 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.34018951 0.00013340 0.00016337 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33832037 -0.00022616 -0.00020386 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29092884 -0.00046215 -0.00056857 0.00000026 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.29049076 -0.00058855 -0.00069653 0.00000041 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04340021 0.00011510 -0.00000290 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.04168630 0.00037271 0.00005842 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.78209791 0.00013690 0.00016308 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.75594867 0.00000676 0.00000718 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.71606240 0.00024497 0.00023990 0.00000006 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.71355945 0.00323327 0.00309794 0.00001002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.71135891 0.00255469 0.00239098 0.00000611 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.68567555 0.00014157 0.00012190 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.63149532 0.00001235 0.00001468 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.46679428 0.00004419 0.00003113 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.46642266 -0.00004910 -0.00003732 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.46408752 -0.00004046 -0.00001328 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.44654136 -0.00000848 -0.00000969 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.41857846 0.00009444 0.00003387 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.41725633 0.00014208 0.00015857 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.41637318 0.00014291 0.00021089 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.39785249 0.00051039 0.00053361 0.00000027 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.39757480 0.00011962 0.00011658 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.39570566 -0.00005041 -0.00010583 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.34831413 -0.00043409 -0.00053529 0.00000023 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.34787605 0.00029497 0.00082671 0.00000024 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.10078550 -0.00029693 -0.00014208 0.00000004 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.09907159 0.00037487 0.00017698 0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.79999791 -0.00083519 -0.00070858 0.00000059 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.77384867 -0.00007882 -0.00007125 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.73396240 -0.00012384 -0.00012131 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.73145945 0.00002068 0.00002201 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.72925891 0.00045702 0.00042585 0.00000019 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.70357555 0.00003777 0.00003650 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.64939532 0.00000345 0.00000277 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.48469428 0.00013941 0.00014878 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.48432266 0.00010311 0.00009033 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.48198752 -0.00015702 -0.00016280 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.46444135 -0.00000006 -0.00000224 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.43647846 -0.00015155 -0.00013043 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.43515633 0.00014455 0.00016967 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43427318 -0.00003647 -0.00013358 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.41575249 0.00005383 0.00006187 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41547479 0.00003315 0.00005172 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.41360566 0.00006605 0.00007162 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36621412 -0.00024359 -0.00029540 0.00000007 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36577604 -0.00008938 -0.00007462 0.00000001 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.11868549 0.00011711 0.00003837 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.11697159 0.00017999 0.00007371 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.86440819 0.00005991 0.00007685 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.83825895 0.00000399 0.00000738 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.79837268 0.00000949 0.00003304 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.79586973 -0.00286608 -0.00247150 0.00000708 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.79366919 -0.00228130 -0.00198469 0.00000453 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.76798583 -0.00011965 -0.00009973 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.71380560 -0.00001490 -0.00001487 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.54910456 0.00001745 -0.00001246 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.54873294 0.00007962 0.00010104 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54639780 -0.00002730 -0.00003347 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.52885164 0.00002836 0.00002247 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.50088874 -0.00010766 -0.00012312 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.49956661 -0.00000076 -0.00000206 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49868346 0.00008020 0.00005905 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.48016277 0.00012618 0.00014265 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.47988508 0.00003411 0.00004130 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47801594 -0.00019486 -0.00015786 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.43062440 -0.00002433 -0.00003394 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.43018632 0.00090700 0.00040757 0.00000037 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.18309578 -0.00063930 -0.00055118 0.00000035 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.18138187 -0.00004720 -0.00004045 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.88436117 -0.00121240 -0.00096653 0.00000117 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.85821193 -0.00011451 -0.00009262 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.81832566 -0.00043667 -0.00035049 0.00000015 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.81582271 -0.00046422 -0.00036907 0.00000017 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.81362217 0.00033751 0.00027646 0.00000009 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.78793881 0.00004826 0.00003662 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.73375858 0.00000681 0.00000765 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.56905754 0.00020571 0.00015809 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.56868592 0.00011145 0.00009631 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.56635078 -0.00019107 -0.00016593 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.54880462 0.00000043 -0.00000106 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.52084172 -0.00001583 0.00001647 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.51951959 0.00009933 0.00011389 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.51863644 0.00003937 -0.00007480 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.50011575 -0.00052702 -0.00049655 0.00000026 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.49983806 -0.00011759 -0.00010590 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.49796892 0.00023724 0.00021047 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.45057739 0.00001063 0.00003796 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45013930 0.00046401 0.00059770 0.00000028 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.20304876 0.00015172 0.00014787 0.00000002 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.20133485 -0.00002708 -0.00001449 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.90797407 0.00002519 0.00006055 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.88182483 0.00000592 0.00000937 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.84193856 -0.00042380 -0.00036409 0.00000015 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.83943561 -0.00224689 -0.00198028 0.00000445 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.83723507 -0.00195972 -0.00166389 0.00000326 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.81155171 -0.00012491 -0.00009657 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.75737148 -0.00001095 -0.00000700 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.59267044 0.00019636 0.00019046 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.59229882 -0.00015958 -0.00017607 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.58996368 -0.00030405 -0.00017456 0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.57241752 0.00001573 0.00001585 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.54445462 -0.00020990 -0.00019587 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.54313249 0.00018417 0.00020223 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.54224934 0.00032532 0.00043129 0.00000014 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.52372865 -0.00042170 -0.00036905 0.00000016 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.52345096 -0.00015578 -0.00015503 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.52158182 0.00005670 0.00009240 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.47419029 -0.00017715 -0.00019253 0.00000003 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.47375220 -0.00053045 -0.00102926 0.00000055 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.22666166 0.00153250 0.00140777 0.00000216 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.22494775 0.00034414 0.00030179 0.00000010 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.92632801 0.00091037 0.00066028 0.00000060 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.90017878 0.00007814 0.00005738 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.86029251 0.00036466 0.00029513 0.00000011 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.85778956 0.00173318 0.00144935 0.00000251 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.85558901 0.00095416 0.00080323 0.00000077 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.82990566 0.00004091 0.00003141 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.77572542 0.00001228 0.00000099 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.61102439 -0.00029102 -0.00022798 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.61065276 0.00018275 0.00022226 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60831763 0.00023529 0.00013084 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.59077146 0.00000882 -0.00000169 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.56280857 0.00009983 -0.00014718 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.56148643 -0.00014300 -0.00015954 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.56060329 0.00005885 -0.00012943 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.54208259 0.00007241 0.00009034 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.54180490 0.00005853 0.00007728 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.53993576 -0.00000520 0.00002057 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.49254423 0.00012660 0.00014421 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49210615 -0.00026623 -0.00011269 0.00000003 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.24501560 -0.00336820 -0.00322106 0.00001085 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.24330169 -0.00042380 -0.00039818 0.00000017 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.95096905 -0.00211599 -0.00161875 0.00000343 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.92481981 -0.00020118 -0.00015387 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.88493354 -0.00048053 -0.00037139 0.00000018 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.88243059 -0.00078640 -0.00062244 0.00000049 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.88023005 0.00044757 0.00036280 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.85454669 0.00006477 0.00005097 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.80036646 0.00000627 0.00000556 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.63566542 0.00034924 0.00027250 0.00000010 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.63529380 0.00023551 0.00016404 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.63295866 -0.00032391 -0.00025529 0.00000008 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.61541250 -0.00000435 -0.00000689 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.58744960 -0.00027824 -0.00018759 0.00000005 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.58612747 0.00023338 0.00025693 0.00000006 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.58524432 0.00029629 -0.00006007 -0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.56672363 -0.00033615 -0.00031170 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.56644593 -0.00007271 -0.00004385 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.56457680 0.00026776 0.00023022 0.00000006 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.51718526 -0.00027435 -0.00030517 0.00000008 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.51674718 0.00038872 0.00042163 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.26965664 0.00071558 0.00071997 0.00000052 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.26794273 0.00016307 0.00016348 0.00000003 VJTIM 1 Mu1.0001 In2.004 In2.003 0.03481967 -0.00001032 0.00000159 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.06096891 -0.00000233 0.00000078 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.10085518 0.00043967 -0.00026536 -0.00000012 VJTIM 1 Mu1.0004 In2.004 In2.003 0.10335813 0.00000104 -0.00000246 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 0.10555867 -0.00012779 0.00007484 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.13124203 -0.00001217 0.00000721 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.18542226 -0.00000275 0.00000006 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.03456700 0.00001912 0.00000314 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.00841776 -0.00000019 -0.00000003 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 0.03146851 -0.00056240 0.00010706 -0.00000006 VJTIM 1 Mu1.0004 In2.005 In2.003 0.03397146 0.00001100 -0.00000109 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.03617200 0.00014783 -0.00002940 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.06185536 0.00001124 -0.00000387 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.11603559 0.00000199 -0.00000107 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.28073663 0.00000155 0.00000129 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.28110825 -0.00002987 0.00002834 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.28344339 -0.00004192 0.00003991 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.65747822 -0.00018618 -0.00018304 0.00000003 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.63132899 -0.00001557 -0.00001675 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.59144272 0.00376941 0.00385472 0.00001453 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.58893977 0.00027254 0.00029492 0.00000008 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.58673922 -0.00013747 -0.00013845 0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.56105587 -0.00002206 -0.00002243 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.50687563 -0.00000803 -0.00000208 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.34217460 -0.00006601 -0.00007110 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.34180297 -0.00000310 -0.00000216 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.33946784 -0.00007167 -0.00005894 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.32192167 0.00000992 0.00001025 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.29395878 -0.00006288 -0.00009388 0.00000001 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.29263664 -0.00001847 -0.00004129 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.29175350 0.00008264 0.00005407 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.27323280 0.00000523 -0.00006325 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27295511 -0.00001133 -0.00003005 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.27108597 -0.00013759 -0.00013913 0.00000002 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.22369444 0.00003775 -0.00023705 -0.00000001 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.22325636 -0.00010967 -0.00010684 0.00000001 VJTIM 1 Mu1.0020 In2.005 In2.004 0.02383419 0.00012883 -0.00001687 0.00000000 VJTIM 1 Mu1.0021 In2.005 In2.004 0.02554810 0.00053569 -0.00008343 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.09156548 0.00001368 0.00000641 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.06541624 -0.00000288 -0.00000101 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.02552997 0.00118473 0.00018173 0.00000022 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.02302702 0.00017079 0.00002245 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.02082648 -0.00045021 -0.00004945 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.003 0.00485688 -0.00002673 0.00000071 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 0.05903711 0.00000447 -0.00000166 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.22373815 0.00015749 -0.00014334 -0.00000002 VJTIM 1 Mu1.0009 In2.006 In2.003 0.22410977 0.00011661 -0.00008319 -0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.003 0.22644491 0.00017294 -0.00015493 -0.00000003 VJTIM 1 Mu1.0011 In2.006 In2.003 0.24399108 -0.00000097 -0.00000010 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.003 0.27195397 0.00000557 -0.00000918 0.00000000 VJTIM 1 Mu1.0013 In2.006 In2.003 0.27327610 0.00032994 -0.00034634 -0.00000011 VJTIM 1 Mu1.0014 In2.006 In2.003 0.27415925 0.00044519 -0.00044064 -0.00000020 VJTIM 1 Mu1.0015 In2.006 In2.003 0.29267994 -0.00070344 0.00077577 -0.00000055 VJTIM 1 Mu1.0016 In2.006 In2.003 0.29295764 -0.00024771 0.00026213 -0.00000006 VJTIM 1 Mu1.0017 In2.006 In2.003 0.29482677 -0.00034413 0.00036892 -0.00000013 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.71447671 0.00016089 0.00014548 0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.68832747 0.00001175 0.00001315 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.64844120 -0.00680631 -0.00667441 0.00004543 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.64593825 -0.00044455 -0.00045749 0.00000020 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.64373770 0.00191349 0.00181310 0.00000347 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.61805435 0.00016640 0.00016497 0.00000003 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.56387411 0.00001914 0.00001788 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.39917308 0.00003715 0.00003535 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.39880146 0.00006674 0.00003970 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.39646632 0.00021339 0.00018570 0.00000004 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.37892015 -0.00004119 -0.00004034 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.35095726 0.00005945 0.00003818 0.00000000 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.34963512 0.00018962 0.00005589 0.00000001 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.34875198 -0.00034646 -0.00042803 0.00000015 VJTIM 1 Mu1.0015 In2.006 In2.004 -0.33023129 0.00025672 0.00038030 0.00000010 VJTIM 1 Mu1.0016 In2.006 In2.004 -0.32995359 0.00009167 0.00012911 0.00000001 VJTIM 1 Mu1.0017 In2.006 In2.004 -0.32808446 0.00044500 0.00055230 0.00000025 VJTIM 1 Mu1.0018 In2.006 In2.004 -0.28069292 -0.00247659 -0.00235581 0.00000583 VJTIM 1 Mu1.0019 In2.006 In2.004 -0.28025484 -0.00127708 -0.00143898 0.00000184 VJTIM 1 Mu1.0020 In2.006 In2.004 -0.03316429 -0.00032873 -0.00005725 0.00000002 VJTIM 1 Mu1.0021 In2.006 In2.004 -0.03145038 0.00233824 0.00040807 0.00000095 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.78386337 0.00021771 0.00020956 0.00000005 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.75771414 0.00001925 0.00001919 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.71782787 -0.00185201 -0.00165077 0.00000306 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.71532492 0.00012305 0.00011967 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.71312437 -0.00023014 -0.00020427 0.00000005 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.68744102 -0.00001520 -0.00001326 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.63326078 0.00000805 0.00000564 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.46855975 0.00007019 0.00010309 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.46818812 -0.00002430 -0.00004415 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.46585299 0.00011740 0.00013058 0.00000002 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.44830682 -0.00000257 -0.00000046 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.005 -0.42034393 0.00007034 0.00009915 0.00000001 VJTIM 1 Mu1.0013 In2.006 In2.005 -0.41902179 -0.00005399 -0.00001057 0.00000000 VJTIM 1 Mu1.0014 In2.006 In2.005 -0.41813865 -0.00005532 -0.00003631 0.00000000 VJTIM 1 Mu1.0015 In2.006 In2.005 -0.39961795 -0.00041784 -0.00060677 0.00000025 VJTIM 1 Mu1.0016 In2.006 In2.005 -0.39934026 -0.00012171 -0.00018123 0.00000002 VJTIM 1 Mu1.0017 In2.006 In2.005 -0.39747112 -0.00023886 -0.00028132 0.00000007 VJTIM 1 Mu1.0018 In2.006 In2.005 -0.35007959 0.00018107 0.00054187 0.00000010 VJTIM 1 Mu1.0019 In2.006 In2.005 -0.34964151 0.00012367 0.00016222 0.00000002 VJTIM 1 Mu1.0020 In2.006 In2.005 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Mu1.0012 In2.007 In2.003 0.25870780 0.00023917 -0.00023509 -0.00000006 VJTIM 1 Mu1.0013 In2.007 In2.003 0.26002994 0.00020055 -0.00019587 -0.00000004 VJTIM 1 Mu1.0014 In2.007 In2.003 0.26091308 0.00024848 -0.00024276 -0.00000006 VJTIM 1 Mu1.0015 In2.007 In2.003 0.27943378 -0.00010690 0.00016892 -0.00000002 VJTIM 1 Mu1.0016 In2.007 In2.003 0.27971147 -0.00003993 0.00005164 0.00000000 VJTIM 1 Mu1.0017 In2.007 In2.003 0.28158061 0.00013599 -0.00014169 -0.00000002 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.72772287 -0.00057927 -0.00048347 0.00000028 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.70157363 -0.00005245 -0.00004591 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.66168736 0.00438247 0.00430948 0.00001889 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.65918442 0.00084504 0.00082161 0.00000069 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.65698387 0.00047191 0.00042579 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.63130051 0.00000657 0.00000945 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.57712028 -0.00000700 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0.00005967 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.06540493 -0.00000146 -0.00000065 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.01122470 -0.00000154 -0.00000009 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.15347633 0.00007559 -0.00005644 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.15384796 0.00008606 -0.00006323 -0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.003 0.15618309 0.00001379 -0.00000573 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.17372926 -0.00000199 -0.00000044 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.20169216 -0.00044766 0.00038058 -0.00000017 VJTIM 1 Mu1.0013 In2.009 In2.003 0.20301429 0.00043004 -0.00036677 -0.00000016 VJTIM 1 Mu1.0014 In2.009 In2.003 0.20389743 -0.00013585 0.00011666 -0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.003 0.22241813 0.00035149 -0.00031804 -0.00000011 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22269582 0.00009688 -0.00008779 -0.00000001 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22456496 -0.00036451 0.00032843 -0.00000012 VJTIM 1 Mu1.0018 In2.009 In2.003 0.27195649 0.00008479 -0.00008261 -0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27239457 -0.00010053 0.00009949 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.78473852 0.00077365 0.00057598 0.00000045 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.75858928 0.00007685 0.00006141 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.71870301 -0.00180573 -0.00161507 0.00000292 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.71620006 -0.00140780 -0.00124847 0.00000176 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.71399952 -0.00042508 -0.00037648 0.00000016 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.68831616 0.00001250 0.00001093 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.63413593 0.00000035 0.00000142 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.46943489 -0.00008025 -0.00009984 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.46906327 0.00005047 0.00001645 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.46672814 0.00050533 0.00045999 0.00000023 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.44918197 -0.00004381 -0.00004898 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.42121907 0.00086194 0.00094668 0.00000082 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.41989694 -0.00077039 -0.00085158 0.00000066 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.41901379 0.00012075 0.00016093 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.40049310 -0.00088750 -0.00092026 0.00000082 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.40021541 -0.00022974 -0.00023894 0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.39834627 0.00093531 0.00098358 0.00000092 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.35095474 -0.00023054 -0.00022336 0.00000005 VJTIM 1 Mu1.0019 In2.009 In2.004 -0.35051666 0.00025960 0.00026976 0.00000007 VJTIM 1 Mu1.0020 In2.009 In2.004 -0.10342611 -0.00083592 -0.00043222 0.00000036 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.10171220 -0.00093378 -0.00048366 0.00000045 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.85412519 -0.00021424 -0.00013102 0.00000003 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.82797595 -0.00002117 -0.00001373 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.78808968 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In2.009 In2.005 -0.46960208 0.00004140 0.00005245 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46773294 -0.00016244 -0.00018167 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.42034141 -0.00001085 0.00000014 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.41990332 -0.00003283 -0.00003488 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.17281278 0.00006937 0.00005575 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.17109887 0.00006984 0.00005501 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.91112367 0.00167839 0.00113176 0.00000190 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.88497443 0.00013108 0.00008933 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.84508816 0.00210709 0.00171194 0.00000361 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.84258521 0.00174741 0.00140423 0.00000245 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.84038467 0.00040251 0.00032273 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.81470131 0.00000623 0.00000357 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.76052108 -0.00000024 -0.00000041 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.59582004 -0.00062408 -0.00063964 0.00000040 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.59544842 -0.00048786 -0.00051985 0.00000025 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.59311329 0.00126784 0.00114066 0.00000145 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.57556712 -0.00005489 -0.00005064 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.54760422 0.00082596 0.00089787 0.00000074 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.54628209 -0.00081719 -0.00087305 0.00000071 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.54539894 -0.00001070 0.00003492 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.52687825 0.00105779 0.00107864 0.00000114 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52660056 0.00031237 0.00031544 0.00000010 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52473142 -0.00114000 -0.00116972 0.00000133 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.47733989 0.00013111 0.00010384 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47690181 -0.00020599 -0.00020394 0.00000004 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.22981126 -0.00092058 -0.00086159 0.00000079 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.22809735 -0.00106972 -0.00099293 0.00000106 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.92436984 0.00055110 0.00036037 0.00000020 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.89822060 0.00004614 0.00003449 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.85833433 0.00005394 0.00004514 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.85583138 -0.00000261 -0.00000454 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.85363084 -0.00002529 -0.00002146 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.82794748 0.00000502 0.00000297 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.77376725 0.00000008 -0.00000061 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.60906621 -0.00027633 -0.00022241 0.00000006 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.60869459 -0.00022926 -0.00018251 0.00000004 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.60635945 0.00043345 0.00036752 0.00000016 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.58881328 -0.00002207 -0.00002587 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.56085039 0.00032709 0.00034433 0.00000011 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.55952826 -0.00031951 -0.00032212 0.00000010 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.55864511 0.00000188 0.00001963 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.54012442 -0.00001327 -0.00001750 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.53984672 0.00000520 0.00000375 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.53797759 0.00000246 0.00000701 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.49058605 -0.00000707 -0.00001898 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49014797 0.00001434 0.00001684 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.24305742 -0.00037132 -0.00034873 0.00000013 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.24134352 -0.00055641 -0.00052312 0.00000029 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.96474790 -0.00011161 -0.00008292 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.93859866 -0.00000661 -0.00000874 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.89871239 -0.00042804 -0.00033738 0.00000014 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.89620944 -0.00033129 -0.00025876 0.00000009 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.89400890 -0.00008644 -0.00006622 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.86832554 0.00000066 0.00000082 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.81414531 0.00000019 0.00000115 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.64944427 0.00016697 0.00008942 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.64907265 0.00018075 0.00010264 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.64673751 -0.00010516 -0.00008993 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.62919134 0.00000053 0.00000750 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.60122845 0.00016583 0.00016259 0.00000003 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.59990632 -0.00016217 -0.00017847 0.00000003 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.59902317 0.00005656 0.00005469 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.58050248 -0.00022283 -0.00020753 0.00000005 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58022478 -0.00006242 -0.00005845 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.57835565 0.00023560 0.00022433 0.00000005 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53096411 -0.00006070 -0.00004698 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53052603 0.00005853 0.00005857 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28343548 -0.00007896 -0.00008727 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.28172157 0.00008509 0.00007545 0.00000001 VJTIM 2 Mu2.0006 In2.001 In1.003 4.20315534 0.15057150 -0.03597001 -0.00541606 VJTIM 2 Mu2.0004 In2.001 In1.004 4.19688886 0.13390198 -0.03202892 -0.00428874 VJTIM 2 Mu2.0005 In2.001 In1.004 4.19865933 0.13263090 -0.03171195 -0.00420598 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16193912 -0.14299460 0.03458916 -0.00494606 VJTIM 2 Mu2.0022 In2.002 In1.005 4.20976015 -0.10932335 0.02613949 -0.00285766 VJTIM 2 Mu2.0001 In2.003 In1.009 0.09176814 -0.00004428 0.00002249 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 0.09396770 -0.00017216 0.00009012 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.009 0.12009266 -0.00001580 0.00001025 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.16073067 0.00008269 -0.00006784 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.009 0.16250114 0.00016916 -0.00015953 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16293896 -0.00074346 0.00068287 -0.00000051 VJTIM 2 Mu2.0007 In2.003 In1.009 0.18891493 0.00006621 -0.00006508 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.009 0.23146304 0.00008854 -0.00009943 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.03438285 -0.00000851 0.00000384 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.03658241 -0.00000755 0.00000047 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.06270738 -0.00000280 0.00000102 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.10334538 -0.00070961 0.00044816 -0.00000032 VJTIM 2 Mu2.0005 In2.003 In1.010 0.10511585 -0.00037088 0.00023713 -0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.010 0.10555368 -0.00033450 0.00020669 -0.00000007 VJTIM 2 Mu2.0007 In2.003 In1.010 0.13152964 0.00001203 -0.00000733 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.17407775 -0.00195202 0.00185731 -0.00000363 VJTIM 2 Mu2.0001 In2.003 In1.011 0.01648285 -0.00003619 0.00000377 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 0.01868241 -0.00013844 0.00001656 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.04480738 -0.00001662 0.00000448 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.08544538 0.00000701 -0.00000003 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.08721585 0.00015140 -0.00008814 -0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.011 0.08765368 -0.00073879 0.00039848 -0.00000029 VJTIM 2 Mu2.0007 In2.003 In1.011 0.11362964 0.00005407 -0.00003689 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.15617775 -0.00011155 0.00009632 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.04792743 -0.00005590 -0.00001716 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.04572787 -0.00001568 -0.00000288 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.01960290 -0.00000149 -0.00000013 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.02103510 -0.00043706 0.00006230 -0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.012 0.02280557 0.00010234 -0.00000793 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.012 0.02324340 -0.00037715 0.00005230 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.012 0.04921936 0.00001674 -0.00000447 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.09176747 0.00239013 -0.00132817 -0.00000317 VJTIM 2 Mu2.0009 In2.003 In1.012 0.26991849 -0.00004798 0.00004989 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.27031707 -0.00007974 0.00008338 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27264806 0.00009732 -0.00009355 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.29059896 -0.00000036 0.00000034 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.06788041 -0.00000045 -0.00000101 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.06568085 0.00000770 -0.00000053 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.03955588 -0.00000312 -0.00000071 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.00108212 0.00028405 -0.00000206 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.013 0.00285259 0.00001172 0.00000055 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 0.00329042 -0.00083958 0.00001530 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.013 0.02926638 0.00006996 -0.00001143 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.07181449 -0.00015091 0.00006723 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.013 0.24996551 0.00013893 -0.00013112 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.013 0.25036409 -0.00007983 0.00007505 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25269508 0.00019434 -0.00017672 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.013 0.27064598 0.00000270 -0.00000420 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.013 0.29781132 0.00011351 -0.00011019 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.013 0.29989130 0.00000759 0.00001360 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.09149331 0.00013441 0.00007395 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.08929375 -0.00000266 -0.00000438 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.06316878 -0.00000152 -0.00000049 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.02253078 -0.00054718 -0.00007179 0.00000004 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.02076031 0.00042894 0.00005703 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.02032248 -0.00066447 -0.00007306 0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.014 0.00565348 0.00002609 -0.00000080 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.04820159 0.00174261 -0.00052804 -0.00000092 VJTIM 2 Mu2.0009 In2.003 In1.014 0.22635261 0.00014226 -0.00011541 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.014 0.22675119 -0.00007668 0.00006144 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.22908218 0.00023170 -0.00020397 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.24703308 -0.00000130 0.00000118 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.27419842 0.00014658 -0.00015197 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27627840 -0.00004239 0.00003683 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.014 0.27847757 0.00050899 -0.00051459 -0.00000026 VJTIM 2 Mu2.0016 In2.003 In1.014 0.29530212 -0.00023688 0.00027791 -0.00000007 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29745233 -0.00027120 0.00028390 -0.00000008 VJTIM 2 Mu2.0018 In2.003 In1.014 0.29812900 -0.00005235 0.00004285 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.10984725 0.00002790 0.00001194 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.10764769 -0.00013435 -0.00007075 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.08152273 -0.00000707 -0.00000314 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.04088472 -0.00182423 -0.00044134 0.00000081 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.03911425 -0.00037426 -0.00008017 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.03867643 -0.00068378 -0.00015826 0.00000011 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.01270047 0.00000825 0.00000066 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.02984765 -0.00063947 0.00012128 -0.00000008 VJTIM 2 Mu2.0009 In2.003 In1.015 0.20799867 -0.00021796 0.00020443 -0.00000004 VJTIM 2 Mu2.0010 In2.003 In1.015 0.20839724 -0.00020194 0.00019479 -0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.015 0.21072823 0.00009828 -0.00008388 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.015 0.22867914 0.00000010 -0.00000113 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.25584447 -0.00031861 0.00031106 -0.00000010 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25792446 0.00048801 -0.00047980 -0.00000023 VJTIM 2 Mu2.0015 In2.003 In1.015 0.26012362 0.00003336 -0.00003957 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.015 0.27694817 0.00035493 -0.00041065 -0.00000015 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27909838 -0.00022578 0.00022004 -0.00000005 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27977505 -0.00000595 0.00001223 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.13448829 -0.00004687 -0.00003399 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.13228873 -0.00006289 -0.00005646 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.10616376 -0.00001079 -0.00000584 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.06552576 0.00086194 0.00033947 0.00000029 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.06375529 0.00016212 0.00004640 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.06331746 -0.00103432 -0.00037551 0.00000039 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.03734150 0.00010168 0.00002175 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 0.00520661 -0.00005057 0.00000163 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.18335763 0.00014735 -0.00012661 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.016 0.18375621 -0.00001077 0.00000492 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.18608720 0.00012435 -0.00010588 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.20403810 0.00001074 -0.00001044 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.23120344 0.00017465 -0.00015961 -0.00000003 VJTIM 2 Mu2.0014 In2.003 In1.016 0.23328342 -0.00003445 0.00003308 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.016 0.23548259 0.00027612 -0.00027595 -0.00000008 VJTIM 2 Mu2.0016 In2.003 In1.016 0.25230714 -0.00042577 0.00041801 -0.00000018 VJTIM 2 Mu2.0017 In2.003 In1.016 0.25445735 -0.00019539 0.00019582 -0.00000004 VJTIM 2 Mu2.0018 In2.003 In1.016 0.25513402 -0.00002835 0.00003334 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.16386987 0.00003587 0.00002583 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.16167030 -0.00008829 -0.00007024 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.13554534 -0.00000916 -0.00000622 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.09490733 -0.00092692 -0.00049885 0.00000046 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09313686 -0.00004630 -0.00002048 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.09269904 -0.00076999 -0.00040070 0.00000031 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.06672308 0.00003702 0.00001391 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.02417497 0.00024557 0.00003687 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.15397605 0.00000314 0.00000044 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.15437463 -0.00010536 0.00008361 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.017 0.15670562 0.00005878 -0.00005732 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.17465653 0.00000776 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0.12244647 0.00019393 -0.00014387 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.007 0.12288429 -0.00038876 0.00019699 -0.00000008 VJTIM 2 Mu2.0007 In2.004 In1.007 0.14886025 0.00002875 -0.00002407 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19140836 0.00025900 -0.00025991 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.008 0.03496070 -0.00000876 0.00000363 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.03716026 -0.00001192 0.00000000 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.06328523 0.00000051 -0.00000032 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.10392323 -0.00040121 0.00025539 -0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.008 0.10569370 -0.00076492 0.00048967 -0.00000037 VJTIM 2 Mu2.0006 In2.004 In1.008 0.10613153 -0.00001179 -0.00000985 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.008 0.13210749 -0.00000968 0.00000709 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.17465560 -0.00196061 0.00186923 -0.00000366 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.53114309 0.00027427 0.00026929 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.52894353 0.00094571 0.00091592 0.00000087 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.50281856 0.00008816 0.00009694 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.46218056 -0.00054264 -0.00050391 0.00000027 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46041009 -0.00044427 -0.00052050 0.00000023 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.45997226 0.00266336 0.00264211 0.00000704 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.43399630 -0.00024398 -0.00027089 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39144819 -0.00037274 -0.00040980 0.00000015 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21329717 0.00000076 -0.00000283 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.21289859 0.00003586 0.00002658 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21056760 0.00011410 0.00006152 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.19261670 -0.00005494 -0.00003704 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.16545136 -0.00005560 -0.00005584 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16337138 -0.00009620 -0.00007380 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16117221 0.00014127 0.00006912 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.14434766 -0.00004175 -0.00005359 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14219745 -0.00007502 -0.00007902 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.14152078 0.00000190 -0.00001436 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09650122 0.00006233 0.00004165 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.09265957 0.00011017 0.00006232 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10492064 -0.00001038 0.00000598 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15274168 -0.00022728 0.00017558 -0.00000004 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15442628 0.00021292 -0.00016654 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20224621 -0.00004204 0.00004213 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.58852838 -0.00047107 -0.00046557 0.00000022 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.58632882 0.00014339 0.00013107 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.56020385 0.00000109 -0.00000037 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.51956585 0.00294232 0.00326201 0.00000960 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.51779538 0.00306416 0.00338781 0.00001038 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.51735755 0.00082238 0.00086502 0.00000071 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.49138159 0.00000203 0.00000833 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44883348 0.00865685 0.00966039 0.00008363 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.27068246 -0.00009854 -0.00008147 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.27028388 -0.00008461 -0.00006748 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.26795289 0.00003271 0.00002770 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.25000199 0.00000616 0.00000598 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.22283665 -0.00001562 -0.00004907 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.22075667 0.00003171 0.00006460 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.21855750 -0.00010561 -0.00009932 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.20173295 -0.00030588 -0.00027262 0.00000008 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.19958274 0.00029980 0.00026393 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.19890607 0.00000084 0.00000836 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.15388651 0.00070534 0.00066137 0.00000047 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.15004485 -0.00069141 -0.00063490 0.00000044 VJTIM 2 Mu2.0021 In2.004 In1.010 0.04753535 0.00019860 -0.00006364 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.010 0.09535639 0.00066805 -0.00034496 -0.00000023 VJTIM 2 Mu2.0023 In2.004 In1.010 0.09704099 0.00064292 -0.00033487 -0.00000022 VJTIM 2 Mu2.0024 In2.004 In1.010 0.14486092 0.00308371 -0.00244169 -0.00000753 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.60642838 0.00019349 0.00019066 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.60422881 0.00079045 0.00077033 0.00000061 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.57810385 0.00007253 0.00007542 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.53746584 -0.00024593 -0.00024004 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.53569537 -0.00027427 -0.00032367 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.53525755 0.00281629 0.00297537 0.00000838 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.50928159 -0.00024878 -0.00027341 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.46673348 0.00046795 0.00050566 0.00000024 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28858246 0.00001863 -0.00001028 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28818388 0.00002178 0.00004637 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28585289 0.00017321 0.00014442 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.26790198 -0.00004263 -0.00004223 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24073665 -0.00006573 -0.00009726 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23865666 -0.00009647 -0.00011140 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23645750 0.00003633 -0.00000082 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.21963295 0.00022470 0.00021744 0.00000005 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21748274 0.00024612 0.00023464 0.00000006 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21680607 -0.00001205 -0.00001406 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17178650 -0.00064389 -0.00055885 0.00000036 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16794485 -0.00060688 -0.00053531 0.00000032 VJTIM 2 Mu2.0021 In2.004 In1.011 0.02963536 -0.00000673 0.00000094 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.07745639 0.00023758 -0.00009504 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.011 0.07914099 -0.00026007 0.00010620 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.12696092 -0.00001535 0.00000428 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.67083866 -0.00026742 -0.00027287 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.66863909 0.00039083 0.00038164 0.00000015 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.64251413 0.00002541 0.00002601 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.60187612 0.00164416 0.00177174 0.00000291 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.60010565 -0.00265806 -0.00261102 0.00000694 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.59966783 0.00114504 0.00118415 0.00000136 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.57369187 -0.00005440 -0.00005325 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.53114376 -0.01037839 -0.01089149 0.00011304 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35299274 0.00002493 0.00004476 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35259416 -0.00000875 0.00000693 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35026317 0.00011193 0.00009420 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.33231226 -0.00001764 -0.00001910 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30514693 0.00006520 0.00008735 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30306694 -0.00007818 -0.00012056 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30086778 -0.00016995 -0.00015810 0.00000003 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.28404323 -0.00002914 -0.00000015 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28189302 -0.00005575 0.00001193 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28121635 -0.00000390 0.00000095 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23619679 -0.00009247 -0.00005458 0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23235513 -0.00031051 -0.00005790 0.00000002 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.03477493 0.00003597 0.00001073 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.01304611 0.00028419 -0.00002022 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.012 0.01473071 0.00089273 -0.00007754 -0.00000007 VJTIM 2 Mu2.0024 In2.004 In1.012 0.06255064 0.00039982 -0.00014344 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.69079164 0.00025796 0.00025297 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.68859208 0.00067993 0.00068917 0.00000047 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.66246711 0.00006514 0.00006629 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.62182910 -0.00096583 -0.00102970 0.00000099 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.62005864 -0.00019312 -0.00012590 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.61962081 0.00380004 0.00379918 0.00001444 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.59364485 -0.00035192 -0.00035413 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55109674 0.00064905 0.00067796 0.00000044 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.37294572 0.00001715 -0.00002188 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.37254714 0.00004050 0.00007533 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37021615 0.00018397 0.00019639 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35226525 -0.00005050 -0.00006082 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.32509991 -0.00018185 -0.00018702 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32301992 -0.00008572 -0.00008642 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32082076 -0.00027058 -0.00024411 0.00000007 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.30399621 0.00027343 0.00035623 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.30184600 0.00026515 0.00035110 0.00000009 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30116933 -0.00001158 0.00000240 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25614977 -0.00107370 -0.00114929 0.00000123 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25230811 -0.00100771 -0.00110417 0.00000111 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.05472791 -0.00002793 -0.00000946 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.00690687 0.00041951 0.00001614 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.00522227 -0.00063014 -0.00001863 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.013 0.04259766 0.00013101 -0.00003501 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.71440454 -0.00090066 -0.00082115 0.00000074 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.71220498 0.00036775 0.00033897 0.00000012 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.68608001 0.00000550 0.00000523 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.64544201 0.00248428 0.00238705 0.00000593 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.64367154 -0.00312727 -0.00317753 0.00000994 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.64323371 0.00278175 0.00266397 0.00000741 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.61725775 -0.00016036 -0.00015468 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.57470964 -0.00773946 -0.00813938 0.00006299 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.39655862 -0.00001169 -0.00003983 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.39616004 -0.00001532 -0.00001896 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.39382905 0.00019088 0.00016252 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.37587815 -0.00003127 -0.00002974 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.34871281 0.00002258 -0.00008090 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.34663283 0.00025101 0.00027251 0.00000007 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.34443366 -0.00038292 -0.00045508 0.00000017 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.32760911 -0.00012590 -0.00019839 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.32545890 0.00005413 0.00013340 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32478223 -0.00001191 -0.00000141 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.27976267 -0.00074429 -0.00056659 0.00000042 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.27592101 -0.00056281 -0.00045529 0.00000026 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.07834081 0.00049518 0.00020448 0.00000010 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.03051977 0.00098900 0.00016873 0.00000017 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.02883517 -0.00163702 -0.00026376 0.00000043 VJTIM 2 Mu2.0024 In2.004 In1.014 0.01898476 0.00248965 -0.00028831 -0.00000072 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.73275848 -0.00128276 -0.00113070 0.00000145 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.73055892 0.00121242 0.00105975 0.00000128 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.70443396 0.00007163 0.00006607 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.66379595 0.00711066 0.00688753 0.00004897 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.66202548 0.00168181 0.00160602 0.00000270 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.66158766 0.00288776 0.00285921 0.00000826 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.63561169 -0.00006447 -0.00006428 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.59306358 0.00289210 0.00294651 0.00000852 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41491256 -0.00006230 0.00007167 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41451399 -0.00009229 -0.00003259 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41218299 0.00030620 0.00028119 0.00000009 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.39423209 -0.00003953 -0.00004729 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.36706675 0.00054919 0.00066039 0.00000036 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36498677 -0.00078571 -0.00081251 0.00000064 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36278760 -0.00017425 -0.00011676 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.34596305 -0.00074547 -0.00048772 0.00000036 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34381284 0.00055054 0.00057872 0.00000032 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34313618 0.00003587 0.00003379 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.29811661 -0.00056567 -0.00083888 0.00000047 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29427496 0.00007247 -0.00006093 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.09669475 -0.00016458 -0.00004350 0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.04887371 0.00017119 0.00004770 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.04718911 0.00395020 0.00104971 0.00000415 VJTIM 2 Mu2.0024 In2.004 In1.015 0.00063082 -0.00191094 0.00000720 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.75739952 0.00082880 0.00074557 0.00000062 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.75519995 0.00091848 0.00089196 0.00000082 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.72907499 0.00009851 0.00009311 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.68843698 -0.00344352 -0.00334002 0.00001150 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.68666651 -0.00068296 -0.00060550 0.00000041 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.68622869 0.00468520 0.00452141 0.00002118 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.66025273 -0.00049353 -0.00047532 0.00000023 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.61770462 0.00022290 0.00022992 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.43955360 0.00007906 0.00000834 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.43915502 0.00007228 0.00008508 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.43682403 0.00022939 0.00021193 0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.41887312 -0.00007489 -0.00008365 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.39170779 -0.00029465 -0.00027457 0.00000008 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.38962780 0.00006845 -0.00000825 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.38742864 -0.00001602 0.00015011 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.37060409 0.00077207 0.00079285 0.00000061 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.36845388 0.00027176 0.00034729 0.00000009 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.36777721 -0.00001578 -0.00003030 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.32275764 -0.00106669 -0.00145016 0.00000155 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.31891599 -0.00133475 -0.00156305 0.00000209 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.12133578 0.00003349 0.00000914 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.07351475 0.00008002 0.00003081 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.07183015 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In2.004 In1.017 -0.44825470 -0.00004633 -0.00005010 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.42108937 0.00014136 0.00000401 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.41900938 -0.00021902 -0.00019532 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.41681022 -0.00033284 -0.00029094 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.39998567 -0.00032095 -0.00032289 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.39783546 0.00046209 0.00047150 0.00000022 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39715879 -0.00000235 0.00000706 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35213922 -0.00076109 -0.00042269 0.00000032 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34829757 -0.00026259 -0.00031253 0.00000008 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15071736 -0.00001743 -0.00000186 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10289633 0.00084564 0.00040105 0.00000034 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10121172 0.00028592 0.00013604 0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05339179 0.00380581 0.00113497 0.00000432 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.01767321 0.00003200 0.00000329 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.01547364 0.00015264 0.00001380 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.01065132 0.00001109 -0.00000073 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.05128933 0.00018720 -0.00005591 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.05305980 -0.00015292 0.00006360 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.007 0.05349762 -0.00027541 0.00003125 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.007 0.07947358 0.00002860 -0.00001042 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.12202170 0.00029434 -0.00020750 -0.00000006 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.03442597 0.00005645 0.00001279 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.03222641 -0.00001082 -0.00000192 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.00610144 0.00000117 0.00000005 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.03453656 -0.00002274 -0.00000280 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.03630703 0.00041701 -0.00010150 -0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.008 0.03674486 -0.00017249 0.00002409 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.06272082 0.00001483 -0.00000441 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.10526893 -0.00223812 0.00140787 -0.00000315 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28341995 0.00006484 -0.00006902 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28381853 0.00007033 -0.00007263 -0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28614952 0.00002847 -0.00003061 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.60052976 -0.00011438 -0.00011231 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.59833020 -0.00036191 -0.00034670 0.00000013 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.57220523 -0.00003732 -0.00003928 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.53156723 -0.00107072 -0.00108551 0.00000116 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.52979676 0.00026224 0.00033789 0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.52935893 0.00280787 0.00252765 0.00000710 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.50338297 -0.00027640 -0.00028584 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.46083486 -0.00041093 -0.00043337 0.00000018 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28268384 0.00001433 0.00001564 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.28228526 -0.00001881 -0.00001625 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.27995427 -0.00000948 0.00000475 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.26200337 -0.00002672 -0.00002725 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23483803 0.00005105 0.00008582 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.23275805 0.00005927 0.00008872 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.23055888 -0.00004919 -0.00005044 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.21373433 0.00017598 0.00017852 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21158412 0.00017799 0.00017906 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.21090745 0.00001577 0.00001918 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.16588789 0.00008352 0.00008642 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.16204623 0.00010499 0.00008831 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.009 0.03553397 0.00000325 -0.00000098 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.08335501 0.00020304 -0.00008988 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.009 0.08503961 -0.00017367 0.00007667 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.009 0.13285954 0.00000595 -0.00000559 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.65791505 0.00030417 0.00031331 0.00000010 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.65571549 0.00009831 0.00009400 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.62959052 0.00001645 0.00001848 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.58895252 0.00223668 0.00221149 0.00000495 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.58718205 -0.00152066 -0.00166575 0.00000253 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.58674422 0.00086703 0.00082560 0.00000072 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.56076826 -0.00001758 -0.00001420 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.51822015 0.00971594 0.01026595 0.00009974 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.34006913 0.00003171 0.00001939 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.33967055 -0.00001214 -0.00003446 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.33733956 0.00005019 0.00003979 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.31938866 -0.00001732 -0.00001548 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.29222332 -0.00007264 -0.00010377 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.29014334 0.00007774 0.00009408 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.28794417 -0.00006754 -0.00004120 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.27111962 -0.00009699 -0.00003749 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.26896941 -0.00004301 -0.00002905 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.26829274 0.00000617 0.00000628 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.22327318 -0.00016953 0.00006051 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.21943152 0.00005910 0.00009846 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.02185132 -0.00002096 -0.00000451 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.02596972 -0.00084952 0.00012963 -0.00000011 VJTIM 2 Mu2.0023 In2.005 In1.010 0.02765432 -0.00020701 0.00003078 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.010 0.07547425 -0.00041567 0.00017742 -0.00000007 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.67581504 -0.00010960 -0.00009258 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.67361548 -0.00048334 -0.00039808 0.00000019 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.64749052 -0.00004735 -0.00004204 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.60685251 -0.00037900 -0.00038617 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.60508204 -0.00013162 -0.00007734 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.60464422 0.00185927 0.00168979 0.00000314 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.57866826 -0.00017864 -0.00017542 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.53612014 0.00053170 0.00054316 0.00000029 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.35796912 0.00002510 0.00006360 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.35757055 -0.00004209 -0.00007647 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.35523956 -0.00006527 -0.00003907 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.33728865 -0.00001949 -0.00002143 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.31012332 0.00005403 0.00008359 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.30804333 0.00005765 0.00008506 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.30584417 -0.00002086 -0.00001564 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.28901962 -0.00011218 -0.00011763 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.28686941 -0.00008646 -0.00008788 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.28619274 -0.00000791 -0.00000714 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.24117317 0.00006937 0.00009125 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.23733152 0.00009923 0.00011649 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.03975131 -0.00000049 -0.00000027 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 0.00806972 0.00011440 -0.00000489 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.011 0.00975432 -0.00010318 0.00000540 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.05757425 0.00000335 -0.00000116 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.74022533 -0.00013002 0.00001405 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.73802576 0.00001620 -0.00001690 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.71190080 -0.00000207 -0.00000149 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.67126279 0.00107616 0.00095392 0.00000103 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.66949232 0.00102364 0.00087749 0.00000090 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.66905450 0.00054996 0.00052017 0.00000029 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.64307854 -0.00001668 -0.00001656 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.60053042 -0.01202576 -0.01183422 0.00014232 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.42237941 -0.00004281 -0.00005189 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.42198083 -0.00005287 -0.00007052 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.41964984 -0.00000507 0.00000495 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.40169893 -0.00000455 -0.00000510 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.37453360 -0.00002583 -0.00001906 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.37245361 0.00003292 0.00003157 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.37025445 0.00001080 0.00001028 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.35342990 0.00034216 0.00041675 0.00000014 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.35127969 -0.00039354 -0.00046694 0.00000018 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.35060302 -0.00002641 -0.00003143 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.30558345 -0.00000629 0.00004965 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.30174180 0.00002528 -0.00003199 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.10416159 0.00005837 0.00003692 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.05634056 -0.00008446 -0.00002763 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.05465596 -0.00010385 -0.00003261 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.00683603 -0.00004943 -0.00000192 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.76017831 -0.00003380 -0.00004790 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.75797874 0.00003215 -0.00002543 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.73185378 -0.00000239 -0.00000953 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.69121577 -0.00063616 -0.00053630 0.00000034 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.68944530 -0.00032880 -0.00042072 0.00000014 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.68900748 0.00237319 0.00247170 0.00000587 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.66303152 -0.00021866 -0.00022118 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.62048341 0.00078691 0.00076581 0.00000060 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.44233239 0.00004020 0.00007791 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.44193381 -0.00006079 -0.00007820 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.43960282 -0.00012420 -0.00006503 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.42165191 -0.00002925 -0.00003726 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.39448658 0.00006732 0.00008816 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.39240659 0.00003045 0.00004153 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.39020743 0.00004399 0.00004570 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.37338288 -0.00024845 -0.00031075 0.00000008 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.37123267 -0.00024491 -0.00028350 0.00000007 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.37055600 -0.00002330 -0.00002994 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.32553644 -0.00003079 -0.00000992 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.32169478 0.00002472 0.00004232 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.12411458 0.00000177 -0.00000114 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.07629354 0.00002679 0.00000878 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.07460894 0.00000720 0.00000328 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.02678901 0.00000241 0.00000027 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.78379121 0.00097795 0.00079156 0.00000077 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.78159164 -0.00002336 0.00001065 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.75546668 0.00002573 0.00002495 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.71482867 0.00298068 0.00286829 0.00000855 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.71305820 0.00168294 0.00173272 0.00000292 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.71262038 0.00054955 0.00055638 0.00000031 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.68664442 0.00002867 0.00003008 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.64409631 -0.00869116 -0.00853815 0.00007421 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.46594529 -0.00001727 -0.00003761 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.46554671 -0.00001681 -0.00005235 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.46321572 0.00010723 0.00012338 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.44526481 -0.00001248 -0.00000835 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.41809948 -0.00017157 -0.00019185 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.41601949 0.00008177 0.00010681 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.41382033 -0.00005284 -0.00003121 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.39699578 -0.00031556 -0.00045747 0.00000014 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.39484557 0.00008081 0.00003668 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.39416890 0.00001292 0.00000453 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.34914934 -0.00018561 0.00016238 -0.00000003 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.34530768 0.00020819 0.00020416 0.00000004 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.14772748 -0.00062776 -0.00042969 0.00000027 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.09990644 -0.00084566 -0.00046433 0.00000039 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.09822184 0.00004205 0.00001914 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.05040191 -0.00037961 -0.00010900 0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.80214515 0.00087196 0.00074501 0.00000065 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.79994559 -0.00022450 -0.00016181 0.00000004 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.77382063 -0.00000167 -0.00000016 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.73318262 0.00507076 0.00463357 0.00002350 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.73141215 -0.00034519 -0.00030905 0.00000011 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.73097432 0.00231023 0.00220579 0.00000510 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.70499836 -0.00006602 -0.00006997 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.66245025 0.00336914 0.00317349 0.00001069 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.48429923 -0.00009491 -0.00014708 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.48390065 -0.00020023 -0.00025579 0.00000005 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.48156966 -0.00007705 -0.00003371 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.46361876 -0.00000125 -0.00000793 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.43645342 -0.00003240 -0.00004308 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.43437344 0.00005150 0.00003558 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.43217427 0.00005303 0.00003014 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.41534972 -0.00008284 0.00029930 -0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.41319951 -0.00001137 -0.00000870 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.41252285 -0.00000514 0.00000332 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.36750328 0.00034307 0.00007695 0.00000003 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.36366163 -0.00002828 -0.00000970 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.16608142 0.00043759 0.00035817 0.00000016 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.11826038 0.00047805 0.00029835 0.00000014 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.11657578 -0.00034840 -0.00021191 0.00000007 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.06875585 0.00021972 0.00008337 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.82678619 -0.00039945 -0.00034606 0.00000014 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.82458662 -0.00015127 -0.00016591 0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.79846166 -0.00002636 -0.00002923 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.75782365 -0.00276359 -0.00244320 0.00000675 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.75605318 -0.00032169 -0.00037971 0.00000012 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.75561536 0.00345623 0.00323779 0.00001119 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.72963940 -0.00037370 -0.00034372 0.00000013 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.68709128 0.00023695 0.00023015 0.00000005 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.50894026 0.00007610 0.00013137 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.50854169 -0.00000517 -0.00000680 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.50621070 -0.00008336 -0.00000978 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.48825979 -0.00004999 -0.00005965 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.46109446 0.00003273 0.00004356 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.45901447 0.00006592 0.00012158 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.45681531 -0.00006742 -0.00007306 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.43999076 -0.00034509 -0.00043508 0.00000015 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.43784055 -0.00024256 -0.00027484 0.00000007 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.43716388 -0.00001870 -0.00002413 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.39214431 0.00043946 0.00030121 0.00000013 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.38830266 0.00016268 0.00020743 0.00000003 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.19072245 -0.00005926 -0.00005304 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.14290142 0.00034091 0.00024338 0.00000008 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.14121682 -0.00004914 -0.00003543 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.09339689 0.00013982 0.00006832 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.85616776 0.00058722 0.00048921 0.00000029 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.85396820 -0.00016466 -0.00012378 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.82784324 -0.00000375 -0.00000166 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.78720523 0.00309741 0.00275819 0.00000854 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.78543476 0.00018992 0.00017620 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.78499694 0.00242833 0.00218076 0.00000530 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.75902098 -0.00012377 -0.00010870 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71647286 -0.00117941 -0.00111103 0.00000131 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53832184 0.00000228 0.00000566 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53792327 -0.00016345 -0.00019764 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53559227 -0.00007064 -0.00000124 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.51764137 -0.00001869 -0.00002052 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49047603 0.00010526 0.00018954 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48839605 0.00003519 0.00003139 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48619689 0.00003967 0.00002562 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.46937234 0.00016293 0.00011656 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46722212 -0.00012244 -0.00013813 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46654546 -0.00000585 -0.00001003 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.42152589 -0.00067671 -0.00016439 0.00000011 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41768424 0.00002329 0.00002797 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.22010403 -0.00005217 -0.00005014 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.17228299 -0.00050721 -0.00042195 0.00000021 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.17059839 -0.00006642 -0.00005231 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.12277846 -0.00033485 -0.00020713 0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.07467169 -0.00003312 -0.00001005 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.07247212 -0.00004997 0.00000028 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.04634716 0.00000152 0.00000062 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.00570915 -0.00014530 -0.00000372 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.00393868 -0.00007079 -0.00000217 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.00350086 0.00111402 0.00002089 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.007 0.02247510 -0.00007312 0.00000962 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06502321 -0.00024047 0.00009586 -0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.007 0.24317423 -0.00009902 0.00006641 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.24357281 0.00004851 -0.00003298 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24590380 -0.00025024 0.00017569 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.26385471 -0.00000276 0.00000199 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.29102004 -0.00002265 0.00001288 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29310003 0.00013289 -0.00014671 -0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29529919 -0.00069990 0.00071230 -0.00000050 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.09142445 0.00012665 0.00007088 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.08922489 -0.00005065 -0.00001966 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.06309992 0.00000370 0.00000158 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.02246192 0.00026008 0.00004184 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.02069145 -0.00087055 -0.00010516 0.00000009 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.02025362 0.00070039 0.00007560 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.008 0.00572234 -0.00003496 0.00000106 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.04827045 0.00173582 -0.00052725 -0.00000092 VJTIM 2 Mu2.0009 In2.006 In1.008 0.22642147 -0.00014767 0.00012231 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 0.22682005 0.00007496 -0.00005470 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22915104 -0.00024174 0.00019474 -0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.008 0.24710194 0.00000210 -0.00000103 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.27426728 -0.00010947 0.00011611 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27634726 -0.00000030 0.00000827 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.008 0.27854643 -0.00052846 0.00051047 -0.00000027 VJTIM 2 Mu2.0016 In2.006 In1.008 0.29537098 0.00035294 -0.00036211 -0.00000013 VJTIM 2 Mu2.0017 In2.006 In1.008 0.29752119 0.00021054 -0.00024767 -0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29819786 0.00006345 -0.00005999 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.65752824 0.00022942 0.00020125 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.65532868 0.00062965 0.00052266 0.00000033 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.62920371 0.00006587 0.00006630 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.58856571 0.00073307 0.00069185 0.00000051 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58679524 0.00042467 0.00046038 0.00000020 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.58635741 -0.00451302 -0.00441853 0.00001994 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.56038145 0.00038081 0.00040549 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.51783334 0.00036768 0.00038826 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.33968232 -0.00014021 -0.00011320 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.33928374 0.00012037 0.00007956 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.33695275 -0.00007343 -0.00014076 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.31900185 0.00004718 0.00004788 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29183651 -0.00004347 -0.00003734 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.28975653 -0.00013636 -0.00016375 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.28755736 0.00041397 0.00054641 0.00000023 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.27073281 -0.00048078 -0.00054756 0.00000026 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.26858260 -0.00045148 -0.00051871 0.00000023 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26790593 -0.00003626 -0.00006626 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22288637 0.00150033 0.00156869 0.00000235 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21904472 0.00149640 0.00156584 0.00000234 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.02146451 -0.00000793 -0.00000068 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02635653 -0.00061502 0.00008902 -0.00000005 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02804113 0.00067288 -0.00010299 -0.00000007 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07586106 0.00003727 -0.00000917 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.71491353 -0.00108077 -0.00098664 0.00000107 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.71271397 0.00011098 0.00009662 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.68658900 -0.00001477 -0.00001703 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.64595100 -0.00238154 -0.00246298 0.00000587 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.64418053 0.00374089 0.00360894 0.00001350 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.64374270 -0.00278780 -0.00267353 0.00000745 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.61776674 0.00016770 0.00016269 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.57521863 -0.00767632 -0.00807227 0.00006197 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.39706761 -0.00009228 -0.00008347 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.39666903 -0.00006764 -0.00007861 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.39433804 -0.00023149 -0.00020386 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.37638714 0.00003499 0.00003776 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.34922180 -0.00010876 -0.00011304 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.34714182 -0.00012696 -0.00005317 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.34494265 0.00020936 0.00029745 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.32811810 -0.00014601 -0.00022432 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.32596789 0.00021536 0.00026864 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.32529122 -0.00000323 0.00000746 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.28027166 0.00055911 0.00045939 0.00000026 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.27643000 0.00080639 0.00065164 0.00000053 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.07884980 0.00051455 0.00021916 0.00000011 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.03102876 -0.00118546 -0.00020408 0.00000024 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.02934416 0.00098773 0.00016119 0.00000016 VJTIM 2 Mu2.0024 In2.006 In1.010 0.01847577 0.00238061 -0.00026633 -0.00000063 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.73281353 0.00010067 0.00009200 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.73061396 0.00039255 0.00035224 0.00000014 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.70448900 0.00004195 0.00004314 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.66385099 0.00026110 0.00022391 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.66208052 0.00045973 0.00050693 0.00000023 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.66164270 -0.00239559 -0.00240207 0.00000575 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.63566674 0.00020762 0.00021858 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.59311862 -0.00042567 -0.00043192 0.00000018 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41496761 -0.00003400 -0.00005933 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41456903 0.00006695 0.00008691 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41223804 0.00014791 0.00013288 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.39428713 0.00001124 0.00001212 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36712180 -0.00004261 -0.00005532 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36504181 -0.00011413 -0.00015096 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36284265 0.00025493 0.00034870 0.00000009 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.34601810 -0.00017683 -0.00019578 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34386789 -0.00017608 -0.00019075 0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34319122 -0.00004687 -0.00006091 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29817165 0.00058827 0.00067201 0.00000040 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29433000 0.00057982 0.00065184 0.00000038 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.09674979 -0.00000295 -0.00000048 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.04892876 -0.00016491 -0.00004480 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.04724416 0.00017159 0.00004314 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 0.00057577 0.00003767 -0.00000012 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.79722381 -0.00101784 -0.00081006 0.00000082 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.79502424 0.00061465 0.00052836 0.00000032 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.76889928 0.00002628 0.00002493 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.72826127 -0.00184811 -0.00186111 0.00000344 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.72649080 -0.00370940 -0.00351699 0.00001305 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.72605298 -0.00097698 -0.00092921 0.00000091 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.70007702 0.00002562 0.00002049 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.65752891 0.00925794 0.00900974 0.00008341 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.47937789 0.00005711 0.00010404 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47897931 0.00007870 0.00010859 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47664832 0.00012508 0.00013121 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.45869741 -0.00000509 -0.00000333 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43153208 0.00007943 0.00010446 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.42945209 -0.00019002 -0.00021267 0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42725293 -0.00016027 -0.00014227 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.41042838 0.00012537 0.00008151 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.40827817 -0.00031836 -0.00044329 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40760150 -0.00002177 -0.00003581 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36258194 0.00018192 0.00017073 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35874028 -0.00016005 0.00019256 -0.00000003 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.16116008 0.00067070 0.00048837 0.00000033 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.11333904 0.00003009 0.00002259 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.11165444 0.00084244 0.00051299 0.00000043 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.06383451 0.00035210 0.00012750 0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.81717679 0.00039841 0.00032100 0.00000013 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.81497723 0.00090205 0.00074697 0.00000067 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.78885226 0.00010158 0.00008608 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.74821425 0.00060138 0.00061883 0.00000037 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.74644378 0.00046654 0.00035014 0.00000016 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.74600596 -0.00154273 -0.00139486 0.00000215 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.72003000 0.00017313 0.00015515 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.67748189 -0.00060340 -0.00057886 0.00000035 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.49933087 -0.00015504 -0.00013128 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.49893229 0.00013350 0.00013114 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49660130 0.00000605 0.00011495 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.47865039 0.00000243 -0.00000084 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45148506 -0.00015716 -0.00016250 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44940507 -0.00005627 -0.00007199 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44720591 -0.00018351 -0.00011744 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.43038136 0.00026174 0.00029690 0.00000008 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.42823115 0.00028014 0.00032983 0.00000009 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42755448 0.00001056 0.00001427 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.38253492 -0.00039373 -0.00050735 0.00000020 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.37869326 -0.00045419 -0.00059066 0.00000027 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.18111306 -0.00014586 -0.00011135 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.13329202 0.00007261 0.00004523 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.13160742 -0.00032673 -0.00022999 0.00000008 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.08378749 0.00010789 0.00005283 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.84078969 -0.00116330 -0.00094413 0.00000110 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.83859013 0.00024139 0.00020657 0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.81246516 -0.00000862 -0.00000788 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.77182715 -0.00279109 -0.00243029 0.00000678 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.77005669 -0.00339289 -0.00297767 0.00001010 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.76961886 -0.00076187 -0.00066324 0.00000051 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.74364290 -0.00000358 -0.00000647 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.70109479 0.00685143 0.00659746 0.00004520 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.52294377 -0.00014867 -0.00017738 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.52254519 -0.00015219 -0.00017338 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52021420 -0.00006536 -0.00004797 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.50226330 0.00000108 0.00000345 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.47509796 -0.00004678 -0.00014022 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47301797 0.00007859 0.00015375 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.47081881 -0.00006056 -0.00003798 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.45399426 0.00064613 0.00087904 0.00000057 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.45184405 -0.00065900 -0.00087527 0.00000058 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45116738 -0.00005838 -0.00006717 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40614782 -0.00067794 -0.00114108 0.00000077 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.40230616 0.00066162 0.00109890 0.00000073 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.20472596 -0.00008331 -0.00007499 0.00000001 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.15690492 -0.00063949 -0.00046478 0.00000030 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.15522032 -0.00085243 -0.00062534 0.00000053 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.10740039 0.00191500 0.00115105 0.00000220 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.85914363 -0.00230103 -0.00184671 0.00000425 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.85694407 0.00169332 0.00125411 0.00000212 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.83081911 0.00007538 0.00005571 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.79018110 -0.00714760 -0.00627163 0.00004483 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.78841063 -0.00032357 -0.00023615 0.00000008 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.78797281 -0.00238233 -0.00214948 0.00000512 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.76199684 0.00001241 0.00001320 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.71944873 -0.00259081 -0.00244150 0.00000633 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.54129771 0.00035731 0.00043275 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.54089914 0.00055381 0.00054226 0.00000030 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.53856814 0.00048604 0.00050746 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.52061724 -0.00002680 -0.00003049 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49345190 0.00066198 0.00077567 0.00000051 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49137192 -0.00099850 -0.00097514 0.00000097 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.48917275 -0.00036729 -0.00030433 0.00000011 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.47234820 0.00100180 0.00076359 0.00000076 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47019799 -0.00038754 -0.00039635 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46952133 -0.00001158 -0.00002962 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42450176 0.00036439 0.00062791 0.00000023 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42066011 -0.00036730 -0.00054269 0.00000020 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.22307990 0.00236345 0.00208389 0.00000493 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.17525886 0.00120841 0.00100389 0.00000121 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.17357426 0.00323562 0.00270465 0.00000875 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.12575433 -0.00129040 -0.00086597 0.00000112 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.88378467 0.00121700 0.00096506 0.00000117 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.88158510 0.00082512 0.00069486 0.00000057 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.85546014 0.00011804 0.00009969 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.81482213 0.00314325 0.00277582 0.00000873 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.81305166 0.00089195 0.00071576 0.00000064 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.81261384 -0.00288672 -0.00253933 0.00000733 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.78663788 0.00034342 0.00029959 0.00000010 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.74408977 -0.00021856 -0.00019870 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.56593875 -0.00012085 -0.00014157 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.56554017 -0.00001333 0.00001627 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.56320918 0.00011015 0.00019216 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.54525827 0.00001777 0.00001506 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.51809294 -0.00018474 -0.00015867 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.51601295 0.00008235 -0.00000838 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.51381379 0.00038277 0.00065472 0.00000025 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.49698924 -0.00055045 -0.00046325 0.00000025 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.49483903 0.00011729 0.00016196 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.49416236 -0.00003990 -0.00006177 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.44914279 0.00014061 0.00036350 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.44530114 0.00029272 0.00034412 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.24772093 -0.00048028 -0.00043735 0.00000021 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.19989990 0.00037834 0.00030596 0.00000012 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.19821530 -0.00070532 -0.00058019 0.00000041 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.15039537 -0.00122087 -0.00090499 0.00000110 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.91316624 -0.00134253 -0.00105209 0.00000141 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.91096668 0.00117143 0.00086099 0.00000101 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.88484172 0.00006997 0.00004852 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.84420371 -0.00393623 -0.00334341 0.00001316 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.84243324 -0.00097741 -0.00081647 0.00000080 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.84199542 -0.00243011 -0.00207520 0.00000504 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.81601946 0.00009919 0.00008742 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77347134 0.00099991 0.00091028 0.00000091 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.59532032 -0.00000074 0.00000512 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.59492175 0.00018482 0.00016076 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.59259075 0.00045730 0.00035640 0.00000016 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.57463985 -0.00002707 -0.00001815 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.54747451 -0.00007351 -0.00013433 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.54539453 -0.00036215 -0.00030232 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.54319537 -0.00030536 -0.00020596 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.52637082 0.00066687 0.00069410 0.00000046 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.52422061 -0.00053464 -0.00051160 0.00000027 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52354394 -0.00005748 -0.00004429 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.47852437 0.00011401 -0.00032850 -0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47468272 -0.00005409 -0.00000423 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27710251 0.00032563 0.00028123 0.00000009 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.22928148 -0.00114598 -0.00110974 0.00000127 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22759687 0.00047477 0.00041212 0.00000020 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.17977694 0.00291444 0.00244803 0.00000713 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.08791785 0.00009486 0.00003923 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.08571829 0.00033245 0.00012922 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.05959333 0.00002984 0.00000995 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.01895532 0.00025707 0.00002764 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.01718485 -0.00069865 -0.00006814 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.01674703 0.00044553 0.00003798 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.007 0.00922894 -0.00002122 0.00000101 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.05177705 -0.00008329 0.00002697 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.22992807 -0.00008799 0.00007708 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.007 0.23032664 -0.00002987 0.00002459 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23265764 -0.00031308 0.00024987 -0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.007 0.25060854 0.00000323 -0.00000833 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.27777388 -0.00048829 0.00049986 -0.00000024 VJTIM 2 Mu2.0014 In2.007 In1.007 0.27985386 -0.00026461 0.00027660 -0.00000007 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28205303 -0.00039678 0.00036975 -0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.007 0.29887757 -0.00016498 0.00017662 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.10467061 -0.00005752 -0.00002632 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.10247105 -0.00005133 -0.00003387 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.07634609 -0.00000421 -0.00000208 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.03570808 0.00040873 0.00008187 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.03393761 0.00180453 0.00036679 0.00000066 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.03349979 0.00024946 0.00004237 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.00752383 -0.00000593 -0.00000015 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.03502429 0.00066182 -0.00014754 -0.00000010 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21317531 0.00017154 -0.00017134 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21357388 0.00025223 -0.00023825 -0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21590487 -0.00006771 0.00004994 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.008 0.23385578 0.00000480 -0.00000610 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.26102111 0.00040408 -0.00040040 -0.00000016 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26310110 -0.00032454 0.00032727 -0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26530026 -0.00030000 0.00027689 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.008 0.28212481 -0.00016369 0.00016106 -0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28427502 0.00041195 -0.00047472 -0.00000020 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28495169 0.00004983 -0.00004904 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.67077441 -0.00057140 -0.00050717 0.00000029 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.66857484 -0.00185388 -0.00161742 0.00000300 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.64244988 -0.00018601 -0.00018441 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.60181187 -0.00067637 -0.00070379 0.00000048 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60004140 0.00158822 0.00158736 0.00000252 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.59960358 -0.00183321 -0.00173371 0.00000318 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.57362762 0.00013680 0.00014417 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.53107951 0.00011600 0.00012066 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35292849 0.00001820 0.00001263 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.35252991 -0.00008992 -0.00007104 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35019892 -0.00016578 -0.00014219 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.33224801 0.00007243 0.00005824 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.30508268 0.00054183 0.00063561 0.00000034 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30300269 0.00038999 0.00044908 0.00000018 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30080353 0.00032938 0.00034273 0.00000011 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.28397898 0.00043186 0.00045660 0.00000020 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28182877 0.00056880 0.00058538 0.00000033 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28115210 0.00004453 0.00003079 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23613254 0.00045738 0.00046570 0.00000021 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23229088 0.00048658 0.00050031 0.00000024 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03471068 0.00000779 0.00000361 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01311036 0.00050812 -0.00004032 -0.00000002 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01479496 -0.00033095 0.00002911 -0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06261489 0.00000620 0.00000182 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.72815969 0.00152837 0.00134402 0.00000205 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.72596013 0.00015510 0.00012395 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.69983517 0.00006218 0.00005765 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.65919716 -0.00177787 -0.00172240 0.00000306 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.65742669 -0.00721600 -0.00704521 0.00005084 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.65698887 -0.00078946 -0.00071856 0.00000057 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.63101291 0.00000911 0.00001014 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.58846479 -0.00299721 -0.00308227 0.00000924 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.41031377 0.00016752 0.00011115 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.40991520 0.00007307 -0.00006776 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.40758421 0.00008035 0.00009264 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.38963330 -0.00004784 -0.00004620 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.36246797 -0.00074543 -0.00076099 0.00000057 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36038798 0.00054167 0.00065614 0.00000036 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35818882 0.00011437 0.00016954 0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34136427 0.00045936 0.00046807 0.00000022 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.33921406 -0.00079518 -0.00055243 0.00000044 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33853739 -0.00006723 -0.00003810 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29351782 0.00033405 0.00024451 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.28967617 -0.00029951 -0.00053537 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.09209596 0.00027241 0.00009773 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.04427493 -0.00409253 -0.00102040 0.00000418 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.04259033 0.00001595 0.00000030 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.010 0.00522960 0.00209742 -0.00006573 -0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.74605969 -0.00040355 -0.00035300 0.00000014 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.74386013 -0.00151734 -0.00132977 0.00000202 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.71773517 -0.00014762 -0.00013840 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.67709716 0.00019812 0.00017225 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.67532669 -0.00037513 -0.00033246 0.00000012 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.67488887 -0.00058043 -0.00056026 0.00000033 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.64891290 0.00005891 0.00005922 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.60636479 -0.00016140 -0.00016008 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.42821377 0.00024296 0.00027656 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42781520 -0.00026516 -0.00028987 0.00000008 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42548420 -0.00007499 -0.00002655 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.40753330 0.00001755 0.00001185 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38036796 0.00046320 0.00052501 0.00000024 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.37828798 0.00035712 0.00039495 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37608881 0.00024416 0.00030762 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.35926426 -0.00001710 -0.00002480 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.35711405 -0.00003662 -0.00002723 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35643739 -0.00004333 -0.00005619 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31141782 -0.00001784 -0.00002100 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30757617 -0.00002939 -0.00004443 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.10999596 0.00001639 0.00000730 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.06217492 0.00052384 0.00017527 0.00000009 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.06049032 -0.00047227 -0.00015637 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.01267039 0.00004094 0.00000312 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.81046997 0.00083672 0.00070881 0.00000059 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.80827041 -0.00044315 -0.00041080 0.00000018 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.78214545 -0.00001109 -0.00001203 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.74150744 -0.00023030 -0.00019686 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.73973697 0.00551257 0.00501596 0.00002765 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.73929915 -0.00033864 -0.00035940 0.00000012 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.71332318 0.00002289 0.00002565 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.67077507 0.00375557 0.00353990 0.00001329 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.49262405 -0.00016768 -0.00022116 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.49222548 -0.00013057 -0.00019552 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.48989448 0.00013173 0.00014395 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.47194358 -0.00000761 -0.00000466 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44477824 -0.00001300 0.00001934 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.44269826 0.00007009 0.00008481 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.44049909 -0.00005916 -0.00002894 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.42367455 -0.00006803 -0.00008839 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.42152433 -0.00002484 -0.00045603 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.42084767 -0.00000750 -0.00004683 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37582810 0.00001530 -0.00000009 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.37198645 -0.00037888 -0.00006307 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.17440624 0.00053722 0.00045295 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.12658520 -0.00024795 -0.00016311 0.00000004 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.12490060 0.00053463 0.00035248 0.00000019 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.07708067 0.00023377 0.00010004 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.83042295 -0.00071541 -0.00057162 0.00000041 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.82822339 -0.00201508 -0.00162528 0.00000328 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.80209843 -0.00019671 -0.00016045 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.76146042 0.00117403 0.00103436 0.00000121 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.75968995 -0.00161663 -0.00140868 0.00000228 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.75925213 -0.00004709 -0.00012227 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.73327617 0.00004772 0.00004299 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.69072805 -0.00023166 -0.00021647 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51257703 0.00030191 0.00035121 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51217846 -0.00033915 -0.00032065 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.50984746 -0.00027994 -0.00013434 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49189656 0.00001002 0.00000504 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46473122 0.00028852 0.00032810 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46265124 0.00013271 0.00013848 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46045208 0.00003522 0.00012057 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.44362753 -0.00042163 -0.00046587 0.00000020 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44147732 -0.00054572 -0.00057674 0.00000031 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.44080065 -0.00010646 -0.00011476 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39578108 -0.00039150 -0.00045483 0.00000018 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39193943 -0.00044363 -0.00052912 0.00000023 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.19435922 -0.00004705 -0.00005164 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.14653819 0.00030241 0.00019988 0.00000006 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.14485358 -0.00046036 -0.00032464 0.00000015 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.09703365 0.00021297 0.00011471 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.85403585 0.00249416 0.00194265 0.00000485 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.85183629 0.00014161 0.00001617 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.82571133 0.00007850 0.00005924 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.78507332 0.00036411 0.00028401 0.00000010 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.78330285 0.00721712 0.00639483 0.00004615 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.78286503 0.00033755 0.00025203 0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.75688907 -0.00001499 -0.00001518 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.71434095 0.00267269 0.00254024 0.00000679 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53618993 -0.00038027 -0.00035284 0.00000013 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53579136 -0.00019292 -0.00026332 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53346036 0.00051878 0.00054816 0.00000028 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.51550946 -0.00005736 -0.00005415 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.48834412 -0.00114005 -0.00109978 0.00000125 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48626414 0.00078585 0.00088882 0.00000070 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48406498 -0.00004102 0.00000166 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.46724043 -0.00029967 -0.00029640 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46509022 0.00094867 0.00068364 0.00000065 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46441355 0.00007030 0.00005077 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.41939398 -0.00044410 -0.00065431 0.00000029 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41555233 0.00043010 0.00072712 0.00000031 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.21797212 -0.00262022 -0.00228581 0.00000599 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.17015109 -0.00367948 -0.00300290 0.00001105 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.16846648 -0.00154664 -0.00124278 0.00000192 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.12064655 0.00156148 0.00102099 0.00000159 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.87238980 0.00173265 0.00151717 0.00000263 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.87019024 -0.00093872 -0.00080243 0.00000075 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.84406527 -0.00004204 -0.00003606 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.80342727 -0.00151538 -0.00133736 0.00000203 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.80165680 -0.00161242 -0.00141040 0.00000227 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.80121897 -0.00056687 -0.00051809 0.00000029 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.77524301 0.00000975 0.00000945 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.73269490 -0.00104022 -0.00093603 0.00000097 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55454388 -0.00032153 -0.00047003 0.00000015 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55414530 -0.00045936 -0.00058920 0.00000027 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55181431 0.00014989 0.00022982 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.53386341 0.00001722 0.00000900 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.50669807 0.00059027 0.00050321 0.00000030 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50461809 -0.00046199 -0.00035557 0.00000016 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50241892 -0.00010039 -0.00003420 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.48559437 -0.00007055 -0.00023411 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48344416 0.00000256 0.00015065 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48276749 -0.00000516 -0.00000613 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43774793 -0.00012359 -0.00002453 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43390627 0.00000401 -0.00012079 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.23632607 0.00312237 0.00297667 0.00000929 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.18850503 0.00297586 0.00252087 0.00000750 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.18682043 0.00289931 0.00245974 0.00000713 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.13900050 -0.00160121 -0.00111797 0.00000179 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.89703083 -0.00160209 -0.00129477 0.00000207 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.89483127 -0.00276532 -0.00215434 0.00000596 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.86870631 -0.00028222 -0.00022679 0.00000006 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.82806830 0.00154938 0.00131272 0.00000203 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.82629783 -0.00119933 -0.00098502 0.00000118 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.82586001 -0.00068277 -0.00064899 0.00000044 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.79988404 0.00010957 0.00009357 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.75733593 -0.00006593 -0.00006368 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.57918491 0.00064821 0.00061341 0.00000040 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.57878634 -0.00031143 -0.00019114 0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.57645534 -0.00022866 -0.00000284 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.55850444 0.00002948 0.00001440 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.53133910 0.00036968 0.00034116 0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.52925912 0.00058183 0.00055237 0.00000032 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.52705995 0.00021699 0.00042724 0.00000009 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.51023540 -0.00028429 -0.00029397 0.00000008 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.50808519 -0.00047444 -0.00049867 0.00000024 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.50740853 -0.00010136 -0.00012940 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.46238896 -0.00037945 -0.00034706 0.00000013 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.45854731 -0.00040478 -0.00045783 0.00000019 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.26096710 -0.00046726 -0.00046426 0.00000022 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.21314606 0.00197513 0.00175588 0.00000347 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.21146146 -0.00126312 -0.00113110 0.00000143 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.16364153 -0.00133223 -0.00102594 0.00000137 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.92641241 0.00126829 0.00104245 0.00000132 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.92421285 -0.00127450 -0.00100878 0.00000129 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.89808788 -0.00008156 -0.00005988 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.85744988 -0.00057680 -0.00049920 0.00000029 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.85567941 0.00086027 0.00073600 0.00000063 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.85524158 -0.00056462 -0.00049807 0.00000028 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.82926562 0.00003590 0.00002907 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.78671751 0.00037421 0.00034151 0.00000013 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.60856649 -0.00009620 -0.00004630 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.60816791 -0.00055556 -0.00056489 0.00000031 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.60583692 0.00012971 0.00018580 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.58788602 -0.00001907 -0.00001847 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.56072068 0.00046565 0.00070871 0.00000033 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.55864070 0.00003373 0.00012167 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.55644153 -0.00014664 -0.00005057 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.53961698 -0.00022771 -0.00021576 0.00000005 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.53746677 0.00002273 -0.00003324 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53679011 -0.00004449 -0.00003547 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49177054 0.00001253 -0.00020711 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48792889 -0.00001786 0.00000984 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29034868 -0.00012276 -0.00014670 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24252764 -0.00299160 -0.00285598 0.00000854 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24084304 -0.00008731 -0.00009279 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19302311 0.00320619 0.00272638 0.00000874 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.12829591 0.00005877 0.00003364 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.12609635 0.00017215 0.00008727 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.09997139 0.00001355 0.00000709 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.05933338 0.00014087 0.00004448 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.05756291 -0.00034496 -0.00010973 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.05712509 -0.00006246 -0.00001818 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.03114912 0.00000574 0.00000105 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01139899 0.00004372 -0.00000305 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.18955001 -0.00006310 0.00004677 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.18994858 0.00003999 -0.00002906 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.19227958 -0.00000947 0.00000368 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.21023048 -0.00000049 -0.00000314 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.23739582 -0.00018033 0.00016716 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23947580 -0.00014945 0.00013053 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.007 0.24167497 0.00020370 -0.00016443 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.007 0.25849952 -0.00014820 0.00014230 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.007 0.26064973 -0.00024884 0.00023969 -0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26132639 -0.00003858 0.00004213 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.14504867 -0.00005938 -0.00004167 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.14284911 -0.00001008 -0.00001323 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.11672415 -0.00000412 -0.00000278 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.07608614 0.00009809 0.00003576 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.07431567 0.00110515 0.00047777 0.00000053 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.07387785 -0.00004297 -0.00001717 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.04790189 0.00000536 0.00000135 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.00535377 -0.00026580 -0.00000892 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.17279725 0.00008589 -0.00007766 -0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.008 0.17319582 0.00004962 -0.00004659 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.008 0.17552682 -0.00001764 0.00000293 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.19347772 0.00000565 -0.00000682 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.22064305 0.00017178 -0.00015396 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.008 0.22272304 0.00003003 -0.00004793 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.22492220 0.00007796 -0.00005574 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.24174675 -0.00013937 0.00012716 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.008 0.24389696 0.00024171 -0.00022337 -0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.008 0.24457363 0.00000538 -0.00000896 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.008 0.28959320 -0.00000845 0.00001255 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.29343485 -0.00007131 -0.00000026 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.71115247 -0.00036390 -0.00031457 0.00000011 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.70895290 -0.00110243 -0.00092891 0.00000102 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.68282794 -0.00011265 -0.00010627 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.64218993 -0.00049843 -0.00048268 0.00000024 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64041946 0.00072686 0.00070086 0.00000051 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.63998164 0.00040255 0.00038976 0.00000016 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.61400568 -0.00004292 -0.00005301 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.57145757 -0.00006992 -0.00007185 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.39330655 0.00004272 0.00003894 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.39290797 -0.00009219 -0.00008930 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39057698 -0.00008138 -0.00008430 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.37262607 0.00002211 0.00001189 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.34546074 0.00028332 0.00032646 0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34338075 0.00015817 0.00019385 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34118159 0.00012365 0.00009159 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.32435704 0.00041689 0.00040934 0.00000017 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32220683 0.00056062 0.00055670 0.00000031 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.32153016 0.00001217 0.00003870 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27651060 0.00006962 0.00006231 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.27266894 0.00010964 0.00008295 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07508874 -0.00001254 -0.00000606 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02726770 0.00036681 0.00003545 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02558310 -0.00025095 -0.00001852 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02223683 0.00008402 -0.00001342 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.76853775 0.00103923 0.00090132 0.00000094 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.76633819 0.00006575 0.00004876 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.74021323 0.00003715 0.00003403 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.69957522 -0.00003530 -0.00000989 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.69780475 -0.00459796 -0.00438177 0.00002015 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.69736693 0.00032576 0.00032309 0.00000011 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.67139097 -0.00003427 -0.00003838 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.62884285 0.00120896 0.00122708 0.00000148 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.45069183 0.00010259 0.00006036 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.45029326 0.00010792 0.00006993 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.44796226 0.00018759 0.00014458 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.43001136 -0.00003672 -0.00003798 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.40284603 -0.00029599 -0.00026494 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.40076604 0.00016407 0.00003016 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.39856688 0.00004067 0.00000988 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.38174233 0.00031281 0.00029727 0.00000009 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.37959212 -0.00057823 -0.00057035 0.00000033 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.37891545 -0.00000441 -0.00000984 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.33389588 0.00019037 0.00022824 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.33005423 -0.00036721 0.00008632 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.13247402 0.00004473 0.00001500 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.08465299 -0.00087666 -0.00038902 0.00000034 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.08296838 -0.00070991 -0.00026931 0.00000019 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.03514846 -0.00424867 -0.00084726 0.00000360 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.78643775 -0.00024427 -0.00020821 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.78423819 -0.00085092 -0.00072769 0.00000062 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.75811323 -0.00008610 -0.00007831 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.71747522 -0.00002118 -0.00002134 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.71570475 -0.00030680 -0.00028085 0.00000009 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.71526692 0.00042398 0.00039763 0.00000017 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.68929096 -0.00003444 -0.00003455 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.64674285 0.00006385 0.00006128 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.46859183 0.00016488 0.00016428 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.46819325 -0.00018190 -0.00018290 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46586226 -0.00010604 -0.00011059 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.44791136 0.00000520 0.00000238 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42074602 0.00020178 0.00022640 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.41866604 0.00011813 0.00015367 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41646687 0.00005715 -0.00004545 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.39964232 0.00000780 0.00001123 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.39749211 -0.00000031 0.00000040 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39681545 0.00001698 0.00003394 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.35179588 -0.00010968 -0.00013209 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34795423 -0.00015186 -0.00015160 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.15037402 0.00000793 0.00000433 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.10255298 0.00023571 0.00009062 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.10086838 -0.00014087 -0.00004333 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.05304845 -0.00001837 -0.00000687 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.85084803 0.00065021 0.00053597 0.00000035 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.84864847 -0.00036096 -0.00032115 0.00000012 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.82252351 -0.00001068 -0.00001214 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.78188550 0.00041030 0.00040031 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.78011503 0.00384083 0.00342681 0.00001316 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.77967721 0.00009069 0.00006439 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.75370124 0.00000464 0.00000802 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.71115313 -0.00135791 -0.00127832 0.00000174 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53300211 -0.00013050 -0.00017034 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53260354 -0.00003882 -0.00006154 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.53027254 0.00006360 0.00003354 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.51232164 -0.00000551 -0.00000066 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48515630 -0.00001096 0.00001513 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48307632 -0.00009843 -0.00017713 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.48087715 -0.00005207 -0.00008138 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46405260 -0.00001567 -0.00000667 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46190239 -0.00026621 -0.00026414 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.46122573 -0.00001242 -0.00001129 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41620616 -0.00000050 0.00000647 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41236451 0.00083336 0.00025656 0.00000021 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.21478430 -0.00002776 -0.00002456 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.16696326 -0.00004959 -0.00003979 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.16527866 -0.00066549 -0.00053579 0.00000036 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.11745873 -0.00034036 -0.00020525 0.00000007 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.87080101 -0.00047066 -0.00036768 0.00000017 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.86860145 -0.00118085 -0.00094585 0.00000112 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.84247649 -0.00012140 -0.00009821 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.80183848 0.00027436 0.00022038 0.00000006 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.80006801 -0.00094701 -0.00079535 0.00000075 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.79963019 0.00051075 0.00041651 0.00000021 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.77365423 -0.00003660 -0.00002708 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73110611 0.00010449 0.00009694 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.55295509 0.00021966 0.00019815 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.55255652 -0.00024250 -0.00019144 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.55022552 -0.00016496 -0.00012964 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.53227462 0.00000595 0.00000364 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.50510928 0.00012220 0.00014007 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.50302930 0.00002090 0.00007474 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.50083014 0.00011276 -0.00001498 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.48400559 -0.00037088 -0.00034083 0.00000013 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.48185537 -0.00051711 -0.00049149 0.00000025 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48117871 -0.00001118 -0.00000607 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.43615914 -0.00028639 -0.00032437 0.00000009 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43231749 -0.00036339 -0.00036421 0.00000013 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.23473728 -0.00001785 -0.00000862 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.18691624 0.00010426 0.00008816 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.18523164 0.00016244 0.00011789 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.13741171 -0.00027372 -0.00020215 0.00000006 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.89441391 0.00155963 0.00120249 0.00000188 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.89221435 0.00002713 -0.00003374 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.86608939 0.00004573 0.00003259 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.82545138 0.00100235 0.00083983 0.00000084 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.82368091 0.00452050 0.00391058 0.00001768 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.82324309 0.00032925 0.00025564 0.00000008 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.79726713 -0.00000625 0.00000297 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.75471901 -0.00109129 -0.00100469 0.00000110 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.57656799 -0.00007175 -0.00006164 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.57616942 0.00013366 0.00008342 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.57383842 0.00045924 0.00035201 0.00000016 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.55588752 -0.00004158 -0.00003427 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.52872218 -0.00050914 -0.00043314 0.00000022 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.52664220 -0.00000528 -0.00004615 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.52444304 -0.00012616 -0.00016821 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.50761849 -0.00044748 -0.00044566 0.00000020 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.50546827 0.00083453 0.00082728 0.00000069 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.50479161 0.00010406 0.00010628 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.45977204 -0.00021587 -0.00019334 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.45593039 -0.00003195 -0.00055159 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.25835018 -0.00044515 -0.00039629 0.00000018 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.21052914 -0.00093681 -0.00079997 0.00000075 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.20884454 0.00164285 0.00149692 0.00000246 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.16102461 -0.00364954 -0.00284238 0.00001037 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.91276786 0.00151191 0.00125281 0.00000189 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.91056830 -0.00088205 -0.00069442 0.00000061 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.88444333 -0.00003820 -0.00003291 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.84380533 0.00128530 0.00107916 0.00000139 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.84203486 -0.00083905 -0.00071986 0.00000060 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.84159703 0.00047437 0.00040754 0.00000019 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.81562107 -0.00000558 -0.00000494 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.77307296 0.00038690 0.00035450 0.00000014 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.59492194 -0.00037340 -0.00041977 0.00000016 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.59452336 -0.00039319 -0.00032251 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.59219237 -0.00007988 -0.00006489 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.57424147 0.00001329 0.00001726 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.54707613 0.00024308 0.00016498 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.54499615 -0.00027796 -0.00049937 0.00000014 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.54279698 -0.00002657 -0.00014482 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.52597243 -0.00025471 -0.00019981 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.52382222 0.00015833 0.00015459 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.52314555 -0.00000608 -0.00000124 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.47812599 -0.00016575 -0.00021557 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.47428433 -0.00021742 -0.00001631 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.27670413 0.00006776 0.00005651 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.22888309 0.00044387 0.00041888 0.00000019 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.22719849 -0.00354629 -0.00329196 0.00001167 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.17937856 0.00331941 0.00269317 0.00000894 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.93740889 -0.00115427 -0.00090645 0.00000105 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.93520933 -0.00155695 -0.00120688 0.00000188 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.90908437 -0.00017594 -0.00013718 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.86844636 -0.00028046 -0.00024945 0.00000007 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.86667589 -0.00081518 -0.00065121 0.00000053 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.86623806 0.00061553 0.00049587 0.00000031 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.84026210 -0.00005995 -0.00004794 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.79771399 0.00004851 0.00004180 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.61956297 0.00046976 0.00038730 0.00000018 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.61916440 -0.00019378 -0.00015037 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.61683340 -0.00015799 -0.00011561 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.59888250 0.00000234 -0.00000244 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.57171716 0.00013223 0.00009947 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.56963718 0.00018782 0.00038358 0.00000007 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.56743801 0.00035447 0.00003859 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.55061346 -0.00015852 -0.00014426 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.54846325 -0.00043177 -0.00040389 0.00000017 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.54778659 -0.00002727 0.00000446 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.50276702 -0.00028590 -0.00034849 0.00000010 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.49892537 -0.00034046 -0.00037491 0.00000013 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.30134516 0.00023432 0.00020258 0.00000005 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.25352412 0.00015358 0.00016947 0.00000003 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.25183952 0.00039778 0.00040510 0.00000016 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.20401959 0.00202225 0.00175111 0.00000354 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.96679047 0.00101358 0.00080272 0.00000081 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.96459091 -0.00091848 -0.00069893 0.00000064 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.93846594 -0.00005825 -0.00004205 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.89782794 0.00084650 0.00068830 0.00000058 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.89605747 0.00065679 0.00054666 0.00000036 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.89561964 0.00048384 0.00038650 0.00000019 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.86964368 -0.00001853 -0.00001379 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.82709557 -0.00015767 -0.00013715 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.64894455 -0.00010296 -0.00005862 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.64854597 -0.00034034 -0.00025817 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.64621498 0.00001711 0.00001108 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.62826408 -0.00000162 -0.00000217 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.60109874 0.00028278 0.00043662 0.00000012 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.59901876 -0.00017391 -0.00028542 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.59681959 0.00021982 0.00005467 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.57999504 -0.00023201 -0.00021570 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.57784483 0.00007458 0.00007052 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57716816 0.00004027 0.00003375 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53214860 -0.00013332 -0.00008425 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52830695 -0.00010044 -0.00017678 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33072674 -0.00042463 -0.00036426 0.00000015 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28290570 0.00002048 -0.00002823 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28122110 0.00033398 0.00030746 0.00000010 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23340117 -0.00497777 -0.00457916 0.00002279 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.14493350 0.00012083 0.00009075 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.14273394 -0.00005969 -0.00004149 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.11660898 0.00000118 0.00000071 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.07597097 -0.00062324 -0.00025161 0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.07420050 -0.00070116 -0.00027329 0.00000019 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07376268 -0.00019487 -0.00007574 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.04778671 -0.00000126 -0.00000037 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00523860 0.00012102 0.00000360 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.17291242 -0.00009297 0.00004788 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17331099 -0.00009470 0.00004762 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17564199 0.00002637 -0.00001362 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.19359289 -0.00000255 0.00000310 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.22075823 -0.00065694 0.00060043 -0.00000039 VJTIM 2 Mu2.0014 In2.009 In1.007 0.22283821 0.00056336 -0.00051802 -0.00000029 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22503738 0.00015936 -0.00014706 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.007 0.24186193 0.00050566 -0.00048622 -0.00000025 VJTIM 2 Mu2.0017 In2.009 In1.007 0.24401214 -0.00057200 0.00054934 -0.00000031 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24468880 -0.00003765 0.00003581 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28970837 0.00005656 -0.00005825 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29355002 -0.00007060 0.00006976 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.16168626 0.00001020 0.00001167 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.15948670 -0.00006441 -0.00003269 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.13336174 -0.00000536 -0.00000320 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.09272373 -0.00055548 -0.00026283 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.09095326 0.00022007 0.00009016 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.09051544 -0.00015878 -0.00007411 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.06453948 -0.00000286 -0.00000093 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02199136 -0.00001269 -0.00000193 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.15615966 0.00004365 -0.00003715 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15655823 -0.00008917 0.00006424 -0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15888923 0.00006909 -0.00004547 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.17684013 0.00000163 -0.00000301 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.20400546 0.00031448 -0.00026853 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20608545 0.00051707 -0.00044631 -0.00000023 VJTIM 2 Mu2.0015 In2.009 In1.008 0.20828461 0.00013812 -0.00011878 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22510916 0.00043323 -0.00039434 -0.00000017 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22725937 0.00024893 -0.00022089 -0.00000005 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22793604 0.00002984 -0.00002691 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.008 0.27295561 0.00010815 -0.00010740 -0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.008 0.27679726 0.00008632 -0.00008403 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.72779006 -0.00040856 -0.00036751 0.00000015 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.72559049 0.00024175 0.00021123 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.69946553 0.00000345 0.00000357 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.65882752 0.00176454 0.00168751 0.00000298 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.65705705 0.00176243 0.00167566 0.00000295 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65661923 0.00056675 0.00053816 0.00000031 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.63064327 0.00000143 0.00000184 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58809516 -0.00015633 -0.00016272 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.40994414 -0.00021314 -0.00022887 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40954556 -0.00018756 -0.00020801 0.00000004 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40721457 0.00004426 0.00004821 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.38926366 0.00000607 0.00000843 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.36209833 0.00095192 0.00109122 0.00000104 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36001834 -0.00091012 -0.00103955 0.00000095 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.35781918 -0.00025718 -0.00029197 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.34099463 -0.00119133 -0.00129173 0.00000154 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.33884442 0.00117728 0.00127741 0.00000150 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33816775 0.00007566 0.00008141 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29314819 -0.00022086 -0.00020542 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28930653 0.00020120 0.00017811 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09172633 -0.00004773 -0.00002409 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04390529 0.00089792 0.00021462 0.00000019 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04222069 0.00087856 0.00019842 0.00000017 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00559924 0.00039449 -0.00001160 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.78517534 0.00002926 0.00000505 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.78297578 0.00069121 0.00050824 0.00000035 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.75685082 0.00007728 0.00006183 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.71621281 0.00155486 0.00138115 0.00000215 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.71444234 -0.00076258 -0.00063549 0.00000048 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.71400452 0.00039480 0.00034826 0.00000014 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.68802856 0.00000180 0.00000297 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.64548044 0.00012009 0.00011658 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.46732942 -0.00010688 -0.00012317 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.46693085 0.00016443 0.00018379 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46459985 0.00043454 0.00037876 0.00000016 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.44664895 -0.00005258 -0.00005757 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.41948362 -0.00063628 -0.00072908 0.00000046 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.41740363 -0.00081430 -0.00091106 0.00000074 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.41520447 -0.00033400 -0.00034340 0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.39837992 -0.00100809 -0.00105863 0.00000107 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.39622971 -0.00080958 -0.00086269 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39555304 -0.00007686 -0.00008355 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.35053347 -0.00027810 -0.00028119 0.00000008 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.34669182 -0.00021364 -0.00023048 0.00000005 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.14911161 -0.00001180 -0.00000570 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.10129058 -0.00047575 -0.00024131 0.00000011 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.09960597 0.00084753 0.00042403 0.00000036 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.05178605 0.00013464 0.00003693 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.80307534 -0.00053949 -0.00042130 0.00000023 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.80087578 0.00026804 0.00021910 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.77475082 0.00000360 0.00000355 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.73411281 -0.00034896 -0.00027969 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.73234234 -0.00034104 -0.00027204 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.73190451 -0.00007040 -0.00005241 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.70592855 -0.00000407 -0.00000379 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.66338044 -0.00006404 -0.00008474 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48522942 0.00014646 0.00011796 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48483084 0.00016754 0.00014775 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48249985 -0.00003385 -0.00002974 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.46454895 0.00000466 0.00000549 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.43738361 0.00076705 0.00087628 0.00000067 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43530363 -0.00077108 -0.00088278 0.00000068 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43310446 -0.00021879 -0.00024545 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.41627991 0.00008690 0.00010599 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41412970 -0.00009507 -0.00011291 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41345304 -0.00000968 -0.00001152 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36843347 0.00008607 0.00010134 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36459182 -0.00007580 -0.00009111 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.16701161 0.00066134 0.00045440 0.00000030 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.11919057 0.00069605 0.00041444 0.00000029 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.11750597 0.00072137 0.00042159 0.00000030 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.06968604 0.00033564 0.00012031 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.86748562 -0.00008394 -0.00006905 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.86528606 0.00030096 0.00019707 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.83916110 0.00002414 0.00001590 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.79852309 0.00002185 0.00003057 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.79675262 -0.00076861 -0.00067540 0.00000052 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.79631480 -0.00005874 -0.00002633 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.77033883 0.00000258 0.00000151 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.72779072 -0.00011685 -0.00010541 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.54963970 -0.00010285 -0.00004671 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54924113 0.00019204 0.00014390 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54691013 0.00012629 0.00008908 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.52895923 -0.00001348 -0.00000826 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50179389 0.00002560 0.00001619 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.49971391 -0.00011459 -0.00013054 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49751474 -0.00003767 -0.00004215 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.48069019 -0.00002172 -0.00003114 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.47853998 -0.00019908 -0.00019909 0.00000004 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47786332 -0.00001688 -0.00001769 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43284375 0.00000089 0.00000127 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42900210 -0.00007366 -0.00006279 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.23142189 0.00006722 0.00005411 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.18360085 0.00000507 0.00000509 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.18191625 0.00014074 0.00011496 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.13409632 0.00003616 0.00002335 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.88743860 -0.00072695 -0.00043192 0.00000031 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.88523904 0.00028574 0.00019810 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.85911408 0.00000113 0.00000258 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.81847607 -0.00183056 -0.00150797 0.00000276 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.81670560 -0.00178506 -0.00146523 0.00000262 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.81626778 -0.00049905 -0.00040778 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.79029182 -0.00000906 -0.00000803 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.74774370 0.00026903 0.00024799 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.56959268 0.00005620 0.00015146 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56919411 0.00005678 0.00014407 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56686311 -0.00004459 -0.00006303 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.54891221 0.00000706 0.00000607 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.52174687 0.00052850 0.00055601 0.00000029 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51966689 -0.00041862 -0.00044300 0.00000019 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51746773 -0.00010929 -0.00011445 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.50064318 0.00115569 0.00120947 0.00000140 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.49849296 -0.00113518 -0.00119482 0.00000136 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49781630 -0.00007861 -0.00008266 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45279673 0.00028843 0.00029491 0.00000009 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44895508 -0.00023191 -0.00022957 0.00000005 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.25137487 0.00077005 0.00068952 0.00000053 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.20355383 0.00045662 0.00039587 0.00000018 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.20186923 0.00035807 0.00031242 0.00000011 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.15404930 0.00023739 0.00017234 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.91105150 0.00015285 0.00008903 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.90885194 0.00161243 0.00109295 0.00000176 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.88272698 0.00013483 0.00009351 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.84208897 -0.00172806 -0.00139082 0.00000240 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.84031850 0.00103032 0.00079508 0.00000082 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.83988068 -0.00059387 -0.00047117 0.00000028 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.81390472 -0.00001578 -0.00001252 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.77135660 -0.00010725 -0.00009564 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.59320558 -0.00060380 -0.00062158 0.00000038 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59280701 0.00088065 0.00088486 0.00000078 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59047601 0.00084922 0.00072406 0.00000061 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.57252511 -0.00007077 -0.00006808 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.54535977 -0.00079965 -0.00086465 0.00000069 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54327979 -0.00083020 -0.00091254 0.00000076 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.54108063 -0.00044221 -0.00043196 0.00000019 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52425608 0.00116542 0.00120250 0.00000140 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52210586 0.00096287 0.00100968 0.00000097 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.52142920 0.00011639 0.00011740 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47640963 0.00019492 0.00020093 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.47256798 0.00014389 0.00014888 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.27498777 0.00020022 0.00019179 0.00000004 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.22716673 -0.00079664 -0.00071296 0.00000057 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.22548213 0.00095647 0.00087785 0.00000084 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.17766220 0.00010006 0.00008344 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.92940545 -0.00038956 -0.00027481 0.00000011 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.92720589 -0.00026035 -0.00015455 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.90108092 -0.00003491 -0.00002657 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.86044292 -0.00039479 -0.00031288 0.00000012 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.85867245 0.00001221 0.00001552 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.85823462 -0.00008701 -0.00006938 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.83225866 0.00000087 -0.00000032 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.78971055 0.00007420 0.00006492 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.61155953 0.00030958 0.00026205 0.00000008 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.61116095 -0.00020640 -0.00013707 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.60882996 -0.00021035 -0.00018901 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.59087906 0.00002299 0.00002607 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.56371372 0.00034163 0.00037303 0.00000013 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56163374 0.00011255 0.00012391 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.55943457 0.00009387 0.00008607 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.54261002 0.00027886 0.00029790 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54045981 -0.00007073 -0.00007661 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.53978314 -0.00000646 -0.00000598 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49476358 0.00008636 0.00008492 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49092192 0.00000037 -0.00000309 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.29334172 0.00002455 0.00000954 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.24552068 0.00024198 0.00022486 0.00000005 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.24383608 -0.00011715 -0.00010604 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.19601615 -0.00003830 -0.00003204 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.95404648 -0.00071169 -0.00041627 0.00000030 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.95184692 0.00042660 0.00029031 0.00000012 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.92572196 0.00001377 0.00000983 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.88508395 -0.00133652 -0.00104576 0.00000140 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.88331348 -0.00151205 -0.00118151 0.00000179 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.88287565 -0.00033592 -0.00025899 0.00000009 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.85689969 -0.00000974 -0.00000799 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.81435158 0.00018700 0.00016475 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.63620056 0.00035292 0.00030222 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.63580199 0.00031108 0.00030413 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.63347099 -0.00005680 -0.00007142 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.61552009 0.00000167 0.00000491 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.58835475 0.00087606 0.00092336 0.00000081 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.58627477 -0.00104631 -0.00110688 0.00000116 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.58407560 -0.00030639 -0.00031371 0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.56725105 0.00078226 0.00080129 0.00000063 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.56510084 -0.00093637 -0.00094768 0.00000089 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.56442418 -0.00006760 -0.00006881 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.51940461 0.00024797 0.00025229 0.00000006 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.51556296 -0.00023980 -0.00024283 0.00000006 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.31798275 0.00109835 0.00103973 0.00000114 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.27016171 0.00062204 0.00062999 0.00000039 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.26847711 0.00081931 0.00083960 0.00000069 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.22065718 0.00026716 0.00024053 0.00000006 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.98342806 -0.00037852 -0.00024586 0.00000009 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.98122850 0.00030776 0.00021750 0.00000007 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.95510353 0.00000963 0.00001024 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.91446553 -0.00071490 -0.00054722 0.00000039 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.91269506 -0.00024157 -0.00018736 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.91225723 -0.00019276 -0.00014796 0.00000003 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.88628127 -0.00000523 -0.00000382 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.84373316 0.00004017 0.00003502 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.66558214 -0.00001018 0.00003532 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.66518356 0.00034760 0.00025888 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.66285257 -0.00002137 0.00000270 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.64490167 0.00000113 -0.00000429 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.61773633 0.00046164 0.00045397 0.00000021 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.61565635 -0.00023567 -0.00024528 0.00000006 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.61345718 -0.00008191 -0.00007976 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.59663263 0.00049077 0.00047510 0.00000023 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.59448242 -0.00006816 -0.00007647 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59380575 0.00000243 0.00000112 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.54878619 0.00013628 0.00014676 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54494454 -0.00002913 -0.00002892 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.34736433 0.00042749 0.00040788 0.00000017 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.29954329 0.00046924 0.00050324 0.00000024 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.29785869 0.00021935 0.00022701 0.00000005 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25003876 0.00021165 0.00019809 0.00000004 ATVX 1 Mu1.0001 Se1.024 -0.12203090 0.00000424 0.00000314 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.09642272 -0.00000498 -0.00000300 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.05874340 -0.00000122 -0.00000053 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.04655401 0.00000149 0.00000036 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.03775551 0.00000207 0.00000042 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.01500943 0.00000059 0.00000008 0.00000000 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0.00000377 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.25194354 0.00000103 -0.00000140 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.25303648 0.00000438 -0.00000273 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.25324321 -0.00001688 0.00002434 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.25432691 -0.00001709 0.00001942 0.00000000 ATVX 1 Mu1.0069 Se1.024 0.25625952 0.00000021 0.00000370 0.00000000 ATVX 1 Mu1.0070 Se1.024 0.25725639 0.00002124 -0.00002865 0.00000000 ATVX 1 Mu1.0071 Se1.024 0.25751122 0.00000700 -0.00000565 0.00000000 ATVX 1 Mu1.0072 Se1.024 0.26085229 -0.00000374 0.00000495 0.00000000 ATVX 1 Mu1.0073 Se1.024 0.26315618 -0.00000211 0.00000311 0.00000000 ATVX 1 Mu1.0074 Se1.024 0.26511363 -0.00000322 0.00000413 0.00000000 ATVX 1 Mu1.0075 Se1.024 0.27196960 0.00000227 -0.00000264 0.00000000 ATVX 1 Mu1.0076 Se1.024 0.27360688 0.00000163 -0.00000144 0.00000000 ATVX 1 Mu1.0077 Se1.024 0.27630423 0.00000312 -0.00000404 0.00000000 ATVX 1 Mu1.0078 Se1.024 0.28083641 0.00000175 -0.00000175 0.00000000 ATVX 1 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Mu1.0002 Se2.016 In2.009 In1.013 0.23915064 -0.00003417 0.00003520 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.013 0.25070103 0.00000779 -0.00000830 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.013 0.26289481 0.00012818 -0.00017453 -0.00000002 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.013 0.26513368 -0.00006070 0.00008712 -0.00000001 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.013 0.27668407 0.00000013 -0.00000113 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.013 0.28972435 -0.00107525 0.00137351 -0.00000148 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.013 0.29196322 0.00021593 -0.00027430 -0.00000006 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.013 0.29722712 0.00012738 -0.00017423 -0.00000002 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.013 0.29946599 0.00051602 -0.00070862 -0.00000037 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.13279391 0.00040687 -0.00034330 -0.00000014 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.014 0.13503279 -0.00100252 0.00081758 -0.00000082 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.014 0.14658318 0.00009040 -0.00008276 -0.00000001 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.014 0.20352398 -0.00062331 0.00063865 -0.00000040 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.16397931 0.00073067 -0.00068835 -0.00000050 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.014 0.16621819 0.00039751 -0.00037520 -0.00000015 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.014 0.17776858 -0.00006600 0.00007077 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.014 0.23470938 0.00053605 -0.00059475 -0.00000032 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.21329887 0.00052761 -0.00060120 -0.00000032 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.014 0.21553774 0.00101637 -0.00114734 -0.00000117 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.014 0.22708813 -0.00012522 0.00015145 -0.00000002 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.014 0.28402893 0.00086574 -0.00103411 -0.00000090 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.014 0.23928191 0.00016358 -0.00020100 -0.00000003 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.014 0.24152078 -0.00062328 0.00074912 -0.00000047 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.014 0.25307117 0.00006167 -0.00008145 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.014 0.26611145 -0.00036600 0.00047339 -0.00000017 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.014 0.26835032 0.00125703 -0.00156281 -0.00000196 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.014 0.27990071 -0.00011827 0.00015637 -0.00000002 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.014 0.27361422 -0.00059983 0.00078434 -0.00000047 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.014 0.27585309 0.00020095 -0.00026805 -0.00000005 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.014 0.28740348 0.00000288 -0.00000172 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.014 0.28119858 -0.00002559 0.00002446 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.014 0.28343746 -0.00055663 0.00067583 -0.00000038 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.014 0.29498785 0.00005369 -0.00004912 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.11443997 0.00129350 -0.00091838 -0.00000119 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.015 0.11667884 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Mu1.0002 Se2.017 In2.009 In1.015 0.22316683 -0.00019286 0.00021946 -0.00000004 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.015 0.23471723 -0.00000812 0.00000912 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.015 0.29165803 0.00012451 -0.00016778 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.015 0.24775750 -0.00157887 0.00188800 -0.00000298 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.015 0.24999637 0.00025772 -0.00030861 -0.00000008 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.015 0.26154677 0.00003388 -0.00004797 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.015 0.25526027 -0.00175779 0.00215088 -0.00000378 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.015 0.25749914 0.00060993 -0.00075893 -0.00000046 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.015 0.26904954 -0.00000547 0.00000704 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.015 0.26284464 0.00068993 -0.00081034 -0.00000056 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.015 0.26508351 -0.00015535 0.00018231 -0.00000003 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.015 0.27663391 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Mu1.0002 Se2.016 In2.009 In1.016 0.17254276 -0.00008578 0.00008253 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.016 0.18409315 -0.00000130 0.00000154 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.016 0.24103396 -0.00083586 0.00094738 -0.00000079 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.19628693 0.00007774 -0.00009536 -0.00000001 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.016 0.19852580 -0.00003810 0.00005204 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.016 0.21007619 -0.00000141 0.00000298 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.016 0.26701700 0.00037014 -0.00043341 -0.00000016 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.22311647 -0.00038909 0.00046054 -0.00000018 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.22535534 0.00005884 -0.00006619 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.23690574 0.00001002 -0.00001338 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.016 0.29384654 -0.00090242 0.00110362 -0.00000100 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.23061924 0.00065295 -0.00077193 -0.00000050 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.23285811 0.00043121 -0.00054009 -0.00000023 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.24440850 -0.00006942 0.00008248 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.23820361 0.00019921 -0.00023903 -0.00000005 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.24044248 -0.00005066 0.00006430 0.00000000 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.25199287 -0.00000325 0.00000633 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.26207999 0.00110308 -0.00134046 -0.00000148 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.26431886 -0.00014643 0.00017149 -0.00000003 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.016 0.27586926 -0.00001438 0.00001587 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.28226958 -0.00058784 0.00074814 -0.00000044 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.28450845 -0.00029745 0.00039772 -0.00000012 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.016 0.29605885 0.00003979 -0.00004794 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.016 0.28660509 -0.00046312 0.00060791 -0.00000028 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.016 0.28884396 0.00015821 -0.00021267 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.06041736 0.00070132 -0.00028043 -0.00000020 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.06265623 -0.00033705 0.00013980 -0.00000005 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.07420662 0.00000566 -0.00000480 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.017 0.13114743 0.00017859 -0.00014279 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.09160276 -0.00006245 0.00003528 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.09384163 0.00002661 -0.00001561 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.10539202 0.00000259 -0.00000021 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.16233282 0.00000103 0.00000287 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.14092231 -0.00078926 0.00066066 -0.00000052 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.14316118 0.00028796 -0.00025196 -0.00000007 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.15471158 0.00000181 0.00000225 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.21165238 -0.00002268 0.00001601 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.16690535 0.00037533 -0.00036668 -0.00000014 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.16914422 -0.00021209 0.00020989 -0.00000004 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.18069462 0.00000648 -0.00001121 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.23763542 0.00008484 -0.00010735 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.19373489 -0.00097353 0.00102904 -0.00000100 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.19597376 0.00038518 -0.00041486 -0.00000016 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.20752416 -0.00000053 0.00000682 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.26446496 -0.00020569 0.00024970 -0.00000005 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.20123766 -0.00080263 0.00087754 -0.00000070 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.20347653 0.00044205 -0.00049848 -0.00000022 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.21502693 -0.00002374 0.00002580 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.27196773 -0.00027245 0.00033382 -0.00000009 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.20882203 0.00070847 -0.00075781 -0.00000054 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.21106090 -0.00028277 0.00030806 -0.00000009 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.22261129 0.00000372 -0.00000472 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.27955210 0.00005659 -0.00006629 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.23269841 -0.00059547 0.00069167 -0.00000041 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.23493729 0.00023706 -0.00028037 -0.00000007 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.24648768 0.00000229 0.00000500 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.25288800 0.00115617 -0.00140416 -0.00000162 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.25512688 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Mu2.0001 Se1.027 In2.005 In1.015 0.26284122 0.00000622 -0.00000319 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27338594 -0.00005558 0.00006855 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29956981 -0.00012646 0.00017274 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.17902857 0.00023535 -0.00024440 -0.00000006 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.24799019 -0.00068542 0.00089737 -0.00000062 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.20588899 0.00007838 -0.00008977 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.27485061 0.00033576 -0.00047386 -0.00000016 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.21671566 0.00000661 -0.00000536 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.28567728 -0.00030142 0.00037354 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.23820019 -0.00024375 0.00028913 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.24874491 0.00009364 -0.00009465 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.27492878 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Mu2.0001 Se1.029 In2.005 In1.017 0.24554720 -0.00007671 0.00009378 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.26018620 -0.00011180 0.00013858 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.27129381 0.00005557 -0.00008393 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.29356480 -0.00000577 -0.00000096 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.29090123 0.00000992 -0.00001539 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.27300123 -0.00081331 0.00103802 -0.00000084 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.29986165 -0.00019527 0.00025011 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.20859095 0.00011321 -0.00013670 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.012 0.27755256 -0.00002838 0.00005729 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.23545137 0.00000121 -0.00002501 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.24627804 -0.00055314 0.00067894 -0.00000038 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.26776257 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Mu2.0001 Se1.024 In2.006 In1.014 0.16502507 -0.00021419 0.00021412 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.23398668 -0.00123084 0.00141135 -0.00000174 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.19188549 0.00001753 -0.00000736 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.26084711 -0.00021977 0.00031752 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.20271216 0.00072266 -0.00080921 -0.00000058 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.27167378 0.00141798 -0.00173183 -0.00000246 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.22419669 0.00024439 -0.00029090 -0.00000007 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.29315830 0.00171325 -0.00216963 -0.00000372 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.23474141 0.00026987 -0.00030604 -0.00000008 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.26092528 0.00013324 -0.00017089 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.27556427 0.00028419 -0.00040296 -0.00000011 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.28667188 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Mu2.0001 Se1.030 In2.006 In1.015 0.25721033 -0.00013631 0.00016682 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.26831794 -0.00051344 0.00067826 -0.00000035 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.29058893 -0.00011769 0.00021245 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.12203009 -0.00040943 0.00030209 -0.00000012 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.19099170 -0.00096169 0.00094972 -0.00000091 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.14889051 -0.00004884 0.00004708 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.21785213 -0.00029752 0.00038123 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.15971718 0.00040446 -0.00038012 -0.00000015 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.22867880 0.00095954 -0.00108594 -0.00000104 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.18120171 0.00067570 -0.00071158 -0.00000048 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.25016332 0.00144072 -0.00175220 -0.00000252 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.19174643 0.00013557 -0.00013879 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.26070804 0.00058538 -0.00068288 -0.00000040 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.21793030 0.00030898 -0.00033619 -0.00000010 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.28689191 0.00083662 -0.00100809 -0.00000084 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.23256930 0.00050876 -0.00060206 -0.00000031 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.24367690 0.00030544 -0.00039663 -0.00000012 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.26594789 0.00005176 -0.00009755 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.27851313 0.00096079 -0.00130955 -0.00000126 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.28966851 -0.00101466 0.00133207 -0.00000135 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.29448985 -0.00104716 0.00139973 -0.00000147 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.09264851 0.00001095 -0.00000817 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.16161013 -0.00049714 0.00043673 -0.00000022 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.11950893 -0.00004602 0.00003361 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.18847055 -0.00021532 0.00023189 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.13033561 -0.00011989 0.00008901 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.19929722 -0.00002389 -0.00000730 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.15182013 0.00001068 -0.00001591 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.22078174 0.00086671 -0.00097011 -0.00000084 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.16236485 0.00011379 -0.00011554 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.23132646 0.00084277 -0.00094743 -0.00000080 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.18854872 0.00001031 -0.00000589 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.25751033 0.00049721 -0.00057654 -0.00000029 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.20318772 0.00009800 -0.00011430 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.27214933 0.00097595 -0.00120637 -0.00000118 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.21429533 -0.00021955 0.00028337 -0.00000006 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.28325694 -0.00068260 0.00093034 -0.00000064 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.23656632 0.00001763 0.00000213 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.24913155 0.00000476 -0.00004691 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.26028693 0.00022922 -0.00026796 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26510828 -0.00008661 0.00013763 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27574934 0.00005107 -0.00005890 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28864278 -0.00019544 0.00025528 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.27765506 -0.00002998 0.00001825 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.25975506 0.00103757 -0.00125140 -0.00000130 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.28661549 0.00020116 -0.00024221 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.29744216 0.00016901 -0.00022408 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.19534478 0.00007027 -0.00006814 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.26430640 -0.00082270 0.00104048 -0.00000086 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.22220521 0.00007678 -0.00010475 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.29116682 -0.00031542 0.00040192 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.23303188 0.00043559 -0.00052099 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.25451640 -0.00003001 0.00005438 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.26506112 0.00014201 -0.00023256 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.29124499 -0.00008593 0.00010817 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.17539180 0.00001510 -0.00000276 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.24435342 0.00063810 -0.00078893 -0.00000050 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.20225222 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Mu2.0001 Se1.030 In2.007 In1.015 0.24396416 -0.00001821 0.00003864 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.25507177 0.00043957 -0.00058582 -0.00000026 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.27734276 0.00012428 -0.00025072 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.28990800 -0.00031818 0.00045132 -0.00000014 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.10878392 0.00022682 -0.00013639 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.17774554 0.00021356 -0.00023703 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.13564435 0.00027373 -0.00023351 -0.00000006 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.20460596 0.00001293 0.00000620 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.14647102 0.00026411 -0.00024469 -0.00000006 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.21543263 -0.00001077 0.00001574 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.16795554 -0.00053113 0.00053088 -0.00000028 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.23691715 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Mu2.0001 Se1.036 In2.007 In1.017 0.26250317 0.00004708 -0.00006353 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27539661 0.00020035 -0.00024832 -0.00000005 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28913604 0.00007474 -0.00010331 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.29349139 0.00026371 -0.00030470 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29466229 -0.00028004 0.00036258 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.23727700 -0.00001479 0.00000899 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.26413742 0.00000703 -0.00001577 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.27496409 -0.00018678 0.00026083 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.010 0.29644862 -0.00007315 0.00009939 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.21937700 0.00065859 -0.00073563 -0.00000048 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.011 0.28833862 0.00003357 -0.00003068 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.24623743 0.00013165 -0.00015196 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.25706410 0.00003919 -0.00004275 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.27854862 -0.00025658 0.00031991 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.28909334 0.00002749 -0.00003086 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.15496672 0.00000624 0.00000022 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.012 0.22392834 -0.00023244 0.00026577 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.18182715 0.00004466 -0.00004920 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.012 0.25078876 -0.00005405 0.00006039 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.19265382 0.00036134 -0.00039351 -0.00000014 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.26161543 0.00006557 -0.00007987 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.21413834 0.00001738 -0.00001534 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.012 0.28309995 -0.00001876 0.00003046 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.22468306 0.00011482 -0.00016895 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.29364467 0.00003816 -0.00005925 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.25086693 -0.00001414 0.00001130 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.26550593 -0.00008913 0.00011905 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.27661354 0.00019402 -0.00032913 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.29888453 -0.00009373 0.00015704 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.13501374 -0.00000635 0.00001189 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.013 0.20397536 0.00028725 -0.00030685 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.013 0.16187417 0.00022732 -0.00021395 -0.00000005 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.013 0.23083578 0.00019456 -0.00021167 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.013 0.17270084 0.00017559 -0.00017290 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.013 0.24166245 -0.00012157 0.00014345 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.013 0.19418536 -0.00027936 0.00031622 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.013 0.26314697 -0.00031369 0.00038311 -0.00000012 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.013 0.20473008 0.00009037 -0.00009390 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.27369169 -0.00011627 0.00013692 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.23091395 -0.00007293 0.00007476 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.29987556 -0.00027681 0.00034399 -0.00000010 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.24555295 -0.00026230 0.00031606 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.25666056 -0.00027541 0.00034837 -0.00000010 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.27893155 -0.00008948 0.00011277 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.29149678 -0.00045789 0.00064149 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.11140084 -0.00014658 0.00010354 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.18036246 0.00019865 -0.00019207 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.13826126 -0.00006954 0.00006110 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.20722288 0.00003836 -0.00004032 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.14908794 -0.00074521 0.00066405 -0.00000049 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.21804955 -0.00030891 0.00034555 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.17057246 0.00027136 -0.00025996 -0.00000007 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.23953407 -0.00024518 0.00028364 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.18111718 -0.00036612 0.00034989 -0.00000013 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.25007879 -0.00010499 0.00011504 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.20730105 0.00004458 -0.00005044 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.014 0.27626266 -0.00014678 0.00017683 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.014 0.22194005 0.00019691 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Se1.026 In2.008 In1.015 0.13073399 0.00023516 -0.00017897 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.19969560 0.00022522 -0.00023422 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.15221851 0.00005162 -0.00004121 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.22118013 -0.00003951 0.00003552 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.16276324 0.00004433 -0.00002028 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.23172485 -0.00012159 0.00014783 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.18894710 0.00006582 -0.00006479 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.25790872 -0.00007029 0.00007556 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.20358610 -0.00002837 0.00004832 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.27254772 -0.00020085 0.00022736 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.21469371 0.00024698 -0.00031152 -0.00000008 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.28365533 0.00020060 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Mu2.0001 Se1.036 In2.008 In1.017 0.22212511 0.00003184 -0.00004206 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.017 0.29108673 0.00005171 -0.00006039 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.23501855 0.00017363 -0.00020094 -0.00000003 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.24875798 -0.00008960 0.00010359 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.25311333 0.00018167 -0.00021109 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.26977732 0.00001372 -0.00000951 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.29028674 0.00015336 -0.00019086 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27802470 0.00006731 -0.00008403 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.22063941 0.00000607 -0.00001688 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.010 0.28960103 0.00004444 -0.00005855 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.24749983 -0.00010627 0.00010971 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.25832650 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Se1.024 In2.009 In1.012 0.20729075 0.00016201 -0.00018274 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.16518956 -0.00019838 0.00019381 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.23415117 0.00007674 -0.00010018 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.17601623 -0.00031220 0.00030506 -0.00000010 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.012 0.24497784 -0.00011077 0.00012115 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.19750075 0.00017463 -0.00020315 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.26646236 -0.00005605 0.00007282 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.20804547 0.00015169 -0.00013874 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.27700708 -0.00001007 0.00001292 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.23422934 0.00003280 -0.00005209 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.24886834 0.00021235 -0.00028696 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.25997595 -0.00024568 0.00030540 -0.00000008 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.28224694 0.00010885 -0.00014488 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.29481217 0.00016134 -0.00022659 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.11837615 0.00001369 -0.00001104 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.18733777 -0.00004527 0.00004848 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.14523658 0.00006329 -0.00005715 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.21419819 0.00016290 -0.00017313 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.15606325 0.00077372 -0.00071286 -0.00000055 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.22502486 0.00084193 -0.00092742 -0.00000078 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.17754777 -0.00005845 0.00005513 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.24650938 -0.00004593 0.00005311 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.18809249 0.00018362 -0.00017840 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.25705410 -0.00057751 0.00067798 -0.00000039 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.21427636 0.00001054 -0.00001038 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.28323797 -0.00002755 0.00003103 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.22891536 -0.00007776 0.00009642 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.29787697 -0.00028511 0.00034629 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.24002297 0.00005054 -0.00006956 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.26229396 -0.00032943 0.00039138 -0.00000013 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.27485919 0.00003251 -0.00004488 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.28601457 -0.00113164 0.00144508 -0.00000164 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.29083592 0.00048620 -0.00062754 -0.00000031 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.09476325 -0.00053581 0.00032441 -0.00000017 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.16372487 -0.00000121 0.00000155 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.12162367 -0.00001740 0.00001983 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.19058529 0.00020545 -0.00020505 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.13245035 -0.00043665 0.00036531 -0.00000016 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.20141196 0.00068954 -0.00070262 -0.00000048 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.15393487 0.00080969 -0.00073606 -0.00000060 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.22289648 -0.00005314 0.00005391 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.16447959 -0.00051280 0.00048717 -0.00000025 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.23344120 -0.00059191 0.00066142 -0.00000039 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.19066346 0.00026334 -0.00027505 -0.00000007 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.25962507 -0.00007062 0.00008412 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.20530246 0.00059745 -0.00066676 -0.00000040 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.27426407 -0.00036687 0.00043669 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.21641007 0.00036418 -0.00041482 -0.00000015 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.28537168 0.00105364 -0.00127409 -0.00000134 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.23868106 0.00006842 -0.00009146 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.25124629 0.00123117 -0.00151005 -0.00000186 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.26240167 0.00021501 -0.00027936 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.26722302 -0.00192914 0.00242905 -0.00000469 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.27786408 0.00024981 -0.00031349 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.29075752 0.00006275 -0.00005195 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.07640931 -0.00002307 0.00000958 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.14537092 0.00031920 -0.00028255 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.10326973 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Mu2.0001 Se1.031 In2.009 In1.015 0.19805612 -0.00167314 0.00178128 -0.00000298 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.26701774 0.00018095 -0.00021197 -0.00000004 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.22032711 0.00022496 -0.00023947 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.28928873 0.00001229 -0.00000951 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.23289235 -0.00015933 0.00019719 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.24404772 0.00130770 -0.00155350 -0.00000203 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24886907 -0.00077837 0.00091798 -0.00000071 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.25951013 -0.00017187 0.00024838 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.27240357 -0.00118343 0.00145579 -0.00000172 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.28614300 -0.00080078 0.00101941 -0.00000082 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.29049835 0.00061101 -0.00077691 -0.00000047 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.05176827 0.00000992 -0.00000373 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.12072989 -0.00011987 0.00009246 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.07862870 0.00018653 -0.00009454 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.14759031 0.00001608 -0.00000365 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.08945537 0.00090153 -0.00052332 -0.00000047 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.15841698 0.00060028 -0.00053603 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.11093989 -0.00008073 0.00005285 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.17990151 0.00005767 -0.00006200 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.12148461 0.00022134 -0.00016319 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.19044623 -0.00035183 0.00035357 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.14766848 -0.00000918 0.00000724 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.21663009 0.00006298 -0.00007855 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.16230748 -0.00032757 0.00030603 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.23126909 0.00001726 -0.00004250 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.17341509 0.00062152 -0.00061098 -0.00000038 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.24237670 0.00071673 -0.00081038 -0.00000058 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.19568608 -0.00022254 0.00022313 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.26464769 -0.00016621 0.00019253 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.20825131 -0.00000951 0.00000406 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.27721293 0.00011913 -0.00014075 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.21940669 -0.00145147 0.00165798 -0.00000241 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.28836830 -0.00087351 0.00107687 -0.00000094 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.22422804 0.00054591 -0.00063698 -0.00000035 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.29318965 0.00035325 -0.00044811 -0.00000016 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.23486910 -0.00064893 0.00073949 -0.00000048 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.24776254 0.00031960 -0.00037889 -0.00000012 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.26150197 0.00022739 -0.00029403 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.26585732 0.00006780 -0.00008972 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.28252131 -0.00061709 0.00079433 -0.00000049 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02238670 -0.00007224 0.00001060 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09134831 0.00014676 -0.00008797 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04924712 -0.00010008 0.00003149 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11820873 0.00022172 -0.00016733 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06007379 -0.00023270 0.00009041 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.12903540 0.00022327 -0.00015864 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08155831 0.00021164 -0.00011172 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.15051993 -0.00014937 0.00013349 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09210303 0.00041641 -0.00024167 -0.00000010 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.16106465 -0.00023973 0.00020481 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11828690 0.00012319 -0.00008765 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18724852 -0.00015907 0.00016828 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13292590 0.00035945 -0.00028387 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20188751 -0.00045407 0.00049499 -0.00000022 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14403351 -0.00068981 0.00058976 -0.00000041 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21299512 0.00038159 -0.00039610 -0.00000015 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16630450 0.00021661 -0.00020538 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23526611 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Mu2.0001 Se1.039 In2.009 In1.017 0.23647574 -0.00000484 0.00000365 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25313973 0.00046547 -0.00055727 -0.00000026 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27364915 -0.00002057 0.00003270 0.00000000 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29825003 0.00003378 -0.00005298 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29244982 -0.00022916 0.00036856 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.27249684 -0.00009747 0.00015676 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.25254386 -0.00023131 0.00030753 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.28372926 -0.00017765 0.00024318 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.24888394 0.00011300 -0.00014304 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28006934 0.00012259 -0.00015376 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.22893096 -0.00024864 0.00028474 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.29789257 -0.00110590 0.00139657 -0.00000154 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.26011636 -0.00013120 0.00016191 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.20531806 -0.00008037 0.00009895 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.27427967 -0.00087683 0.00108044 -0.00000095 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.23650346 -0.00022635 0.00027528 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.28582301 -0.00033591 0.00046884 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.29494028 0.00003823 -0.00005368 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23053000 0.00038834 -0.00047972 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29949161 -0.00043634 0.00058860 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26171540 -0.00000018 -0.00002062 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.21057702 0.00028665 -0.00031829 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.27953863 -0.00030064 0.00034702 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.24176241 0.00029571 -0.00035178 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.29108197 0.00031221 -0.00041198 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18696412 0.00019603 -0.00020268 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25592573 -0.00047839 0.00057102 -0.00000027 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21814951 0.00037336 -0.00042985 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.28711113 0.00019748 -0.00024722 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.26746907 0.00019435 -0.00025285 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.29345211 0.00011949 -0.00014914 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.16861017 0.00036225 -0.00034796 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.23757178 -0.00021215 0.00024843 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.19979557 -0.00032678 0.00036596 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.26875718 -0.00002275 0.00000801 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.24911512 -0.00075148 0.00091341 -0.00000069 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.27509816 0.00025169 -0.00033541 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.28819924 -0.00017559 0.00022355 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.27029924 -0.00005597 0.00005995 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.20588896 -0.00007343 0.00008875 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.27485058 -0.00035155 0.00045544 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.23707436 0.00003682 -0.00002362 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.28639391 -0.00003828 0.00007456 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.18593598 -0.00027273 0.00029052 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.25489760 -0.00059325 0.00069038 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.21712138 -0.00033423 0.00039545 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.28608300 -0.00088973 0.00108017 -0.00000096 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.26644093 -0.00029155 0.00038299 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.29242397 0.00009140 -0.00013786 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.16232308 -0.00038933 0.00037322 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.23128470 -0.00073048 0.00084635 -0.00000062 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.19350848 -0.00029316 0.00031385 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.26247010 -0.00092252 0.00109898 -0.00000101 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.24282803 0.00000123 -0.00000606 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.26881107 -0.00024676 0.00032722 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.29564062 0.00053302 -0.00070674 -0.00000038 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.14396914 0.00002397 -0.00002310 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.21293075 -0.00015925 0.00016001 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.17515454 0.00050351 -0.00050438 -0.00000025 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.24411615 0.00013681 -0.00016253 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.22447409 0.00053988 -0.00062325 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.29343570 0.00046979 -0.00058170 -0.00000027 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.25045713 -0.00006523 0.00007774 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.27728667 -0.00000575 0.00001898 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.28478944 0.00053954 -0.00069823 -0.00000038 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.29237381 0.00008853 -0.00011527 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.11932810 -0.00015992 0.00012401 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.18828972 -0.00032955 0.00033748 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.15051350 -0.00043086 0.00039037 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.21947512 -0.00061293 0.00066166 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.19983306 -0.00038345 0.00042940 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.26879467 -0.00038126 0.00047525 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.22581610 -0.00003691 0.00003581 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.29477771 -0.00008225 0.00012892 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.25264564 0.00015402 -0.00019423 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.26014841 -0.00012551 0.00015700 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.26773277 -0.00010859 0.00014101 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.29160916 -0.00054376 0.00069978 -0.00000038 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25881766 0.00006430 -0.00007701 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.29000306 -0.00007413 0.00009735 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.24091767 -0.00005016 0.00006493 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.27210306 -0.00005522 0.00006988 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17650739 0.00018307 -0.00019043 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24546900 -0.00034102 0.00041174 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20769278 0.00001505 -0.00001539 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27665440 -0.00005035 0.00006863 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25701234 0.00004000 -0.00005924 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28299538 0.00002953 -0.00003992 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15655440 0.00003668 -0.00002980 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22551602 -0.00038438 0.00042713 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18773980 0.00002801 -0.00002233 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25670142 -0.00034422 0.00039970 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23705936 0.00008337 -0.00009950 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.26304240 -0.00001210 0.00000902 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28987194 -0.00004073 0.00004327 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29737471 0.00007064 -0.00009622 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13294150 -0.00000994 0.00001359 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20190312 -0.00052024 0.00055604 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16412690 0.00004991 -0.00004482 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23308852 -0.00036671 0.00041282 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21344646 0.00004748 -0.00004912 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28240807 0.00033089 -0.00038216 -0.00000013 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23942950 0.00000311 -0.00000227 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26625904 0.00005691 -0.00008397 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27376181 0.00003529 -0.00004701 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.28134617 -0.00003073 0.00003754 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11458756 0.00026916 -0.00019394 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18354917 -0.00022936 0.00022859 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14577296 0.00000135 0.00000192 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21473457 -0.00002439 0.00001860 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19509251 -0.00039559 0.00041746 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26405412 0.00027697 -0.00030253 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.22107555 0.00014199 -0.00017291 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.29003716 -0.00011186 0.00015561 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24790509 -0.00041574 0.00049878 -0.00000021 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25540786 -0.00039650 0.00048087 -0.00000019 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26299223 0.00030037 -0.00035923 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28686861 -0.00027326 0.00034417 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08994653 -0.00006404 0.00003868 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15890814 -0.00024434 0.00021994 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.12113192 0.00002325 -0.00001337 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.19009354 -0.00032512 0.00032547 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.17045148 0.00019442 -0.00018671 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23941309 0.00013013 -0.00014523 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.19643452 -0.00002037 0.00002081 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.26539613 -0.00005233 0.00007313 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.22326406 0.00014300 -0.00016887 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.29222567 0.00033291 -0.00042282 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.23076683 0.00018797 -0.00021979 -0.00000004 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29972844 0.00012193 -0.00015443 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.23835119 -0.00017883 0.00020852 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.26222758 0.00012615 -0.00015011 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.28241717 -0.00039517 0.00050117 -0.00000020 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.28675268 0.00013531 -0.00018061 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06056495 0.00007330 -0.00002896 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.12952656 -0.00018274 0.00014289 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09175035 0.00002122 -0.00001114 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.16071196 -0.00009259 0.00007747 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14106990 -0.00011516 0.00009748 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.21003151 0.00012079 -0.00011295 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16705294 0.00003425 -0.00003603 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23601455 -0.00006153 0.00007955 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19388248 -0.00012100 0.00012450 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26284409 0.00027076 -0.00032593 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20138525 -0.00010056 0.00010739 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.27034686 0.00014432 -0.00017098 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20896962 0.00010292 -0.00010820 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27793123 -0.00014340 0.00015327 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23284600 -0.00003143 0.00003473 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25303559 0.00020573 -0.00024480 -0.00000005 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25737110 -0.00015344 0.00018905 -0.00000003 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29709890 -0.00010771 0.00013815 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25705220 -0.00028930 0.00039825 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28823760 -0.00007646 0.00015090 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.20005372 -0.00095155 0.00106118 -0.00000101 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26901533 -0.00277054 0.00335271 -0.00000929 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23123912 -0.00061456 0.00072587 -0.00000045 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28055867 -0.00069685 0.00105471 -0.00000073 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24380603 0.00112347 -0.00138803 -0.00000156 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27499143 0.00004019 -0.00012036 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18680755 0.00004912 -0.00003933 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25576917 -0.00082685 0.00092006 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21799295 0.00022369 -0.00025043 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28695456 -0.00003625 -0.00006142 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26731250 0.00072319 -0.00104348 -0.00000075 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29329554 -0.00041155 0.00059234 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17356139 0.00101772 -0.00096788 -0.00000099 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.24252300 0.00025611 -0.00035319 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20474678 -0.00074506 0.00089283 -0.00000067 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.27370840 -0.00012906 0.00009099 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25406634 -0.00169694 0.00212783 -0.00000361 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28004938 0.00090912 -0.00128130 -0.00000116 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27281464 -0.00012607 0.00010750 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20342797 0.00064370 -0.00072432 -0.00000047 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27238959 -0.00030914 0.00041263 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23461337 -0.00001855 -0.00002430 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28393292 -0.00029737 0.00046900 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14642949 0.00021990 -0.00019433 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21539111 0.00030872 -0.00036765 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17761489 0.00035685 -0.00036133 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24657651 0.00069678 -0.00082041 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22693444 0.00049465 -0.00070276 -0.00000035 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29589606 0.00016172 -0.00035420 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25291748 -0.00008299 0.00013339 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27974703 -0.00027795 0.00039360 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28724979 -0.00006194 0.00007241 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29483416 -0.00030333 0.00035954 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13318333 0.00074294 -0.00058411 -0.00000043 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20214494 0.00029077 -0.00031883 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16436872 -0.00060476 0.00061366 -0.00000037 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23333034 -0.00013165 0.00015755 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21368828 -0.00128831 0.00151887 -0.00000196 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28264989 -0.00014021 0.00015913 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23967132 0.00063428 -0.00086154 -0.00000055 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26650086 -0.00139976 0.00169719 -0.00000238 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27400363 0.00071647 -0.00089485 -0.00000064 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28158800 0.00066027 -0.00080996 -0.00000053 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09280527 0.00021409 -0.00011962 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16176688 0.00001409 -0.00000676 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12399067 -0.00029372 0.00023037 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19295228 -0.00013632 0.00013749 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17331022 -0.00058676 0.00062985 -0.00000037 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24227183 -0.00011334 0.00016269 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19929326 0.00012187 -0.00016843 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26825487 0.00002976 -0.00004643 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22612280 -0.00046623 0.00051280 -0.00000024 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29508441 0.00000197 -0.00001124 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23362557 0.00026306 -0.00030486 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24120994 0.00034242 -0.00038581 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26508632 -0.00016135 0.00018920 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28527591 -0.00034379 0.00042615 -0.00000015 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28961142 -0.00047399 0.00064297 -0.00000030 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25617705 -0.00036236 0.00043142 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28736245 0.00034918 -0.00042581 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18679038 0.00025095 -0.00025062 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25575200 0.00032541 -0.00038298 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21797578 -0.00012430 0.00012212 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28693740 -0.00005221 0.00004672 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26729533 -0.00018246 0.00021996 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29327837 0.00008788 -0.00011543 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12979190 -0.00057529 0.00046716 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19875352 0.00087220 -0.00087616 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16097730 -0.00055879 0.00052272 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22993892 -0.00066387 0.00074350 -0.00000049 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21029685 -0.00016569 0.00020746 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27925847 -0.00097303 0.00117420 -0.00000114 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23627989 -0.00021762 0.00025469 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26310944 0.00081125 -0.00102757 -0.00000083 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27061220 -0.00060226 0.00078239 -0.00000047 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27819657 -0.00009466 0.00011733 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11654574 0.00090531 -0.00065255 -0.00000059 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18550735 0.00011008 -0.00011394 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14773113 -0.00089454 0.00077724 -0.00000070 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21669275 0.00008574 -0.00007950 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19705069 -0.00174314 0.00184063 -0.00000321 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26601230 0.00005505 -0.00008071 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22303373 0.00047298 -0.00052807 -0.00000025 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29199534 0.00002014 -0.00004540 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24986327 -0.00167935 0.00201808 -0.00000339 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25736604 0.00176419 -0.00215887 -0.00000381 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26495041 0.00064633 -0.00075330 -0.00000049 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28882679 -0.00149394 0.00189982 -0.00000284 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07616768 0.00055675 -0.00027620 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14512929 -0.00011150 0.00008453 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10735308 -0.00029044 0.00019047 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17631469 0.00016463 -0.00015206 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15667263 -0.00092041 0.00082772 -0.00000076 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22563424 0.00021192 -0.00023591 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18265567 0.00026448 -0.00026159 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25161728 -0.00008374 0.00008821 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20948521 -0.00106970 0.00118442 -0.00000127 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27844682 0.00005313 -0.00005236 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21698798 0.00094971 -0.00107896 -0.00000102 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28594959 0.00028819 -0.00036077 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22457235 0.00067147 -0.00074406 -0.00000050 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29353396 -0.00011578 0.00013579 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24844873 -0.00055477 0.00065823 -0.00000037 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26863832 -0.00106253 0.00132760 -0.00000141 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27297383 -0.00079726 0.00099986 -0.00000080 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05953009 0.00139190 -0.00054047 -0.00000075 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12849170 -0.00013283 0.00010616 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.09071549 -0.00104442 0.00060335 -0.00000063 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15967710 -0.00019516 0.00016693 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.14003504 -0.00187105 0.00155849 -0.00000292 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.20899665 -0.00025973 0.00030972 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16601808 0.00087249 -0.00082825 -0.00000072 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.23497969 -0.00003552 0.00005722 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19284762 -0.00184047 0.00191208 -0.00000352 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.26180923 0.00023406 -0.00026960 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20035039 -0.00008468 0.00009666 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26931200 0.00002231 -0.00002402 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20793476 0.00096081 -0.00101126 -0.00000097 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.27689637 0.00013552 -0.00017068 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.23181114 -0.00214797 0.00248088 -0.00000533 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.25200073 0.00005989 -0.00007032 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25633624 -0.00204222 0.00248839 -0.00000508 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29606403 -0.00049108 0.00062398 -0.00000031 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.29961614 -0.00023485 0.00031484 -0.00000007 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.23520586 -0.00011939 0.00014683 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.23744473 0.00001804 -0.00002347 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.24899513 0.00000265 -0.00000292 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.26206628 -0.00010097 0.00008304 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.26430516 -0.00003562 0.00006345 0.00000000 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.27585555 0.00000548 -0.00000803 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.27289296 -0.00011575 0.00017638 -0.00000002 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.27513183 -0.00059704 0.00080795 -0.00000048 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.28668222 0.00007966 -0.00010581 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.29437748 0.00004234 -0.00001133 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.013 In1.012 0.29661635 0.00002680 -0.00005506 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.29390324 0.00000540 -0.00001231 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.010 0.29614211 0.00020378 -0.00026732 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.27600324 0.00061711 -0.00078898 -0.00000049 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.27824211 -0.00013535 0.00018460 -0.00000002 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.011 0.28979251 0.00000014 0.00000310 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.21159296 -0.00015697 0.00017995 -0.00000003 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.012 0.21383183 0.00008672 -0.00008948 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.012 0.22538223 -0.00000630 0.00000592 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.014 In1.012 0.28232303 -0.00001272 -0.00000019 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.23845338 -0.00001278 0.00000944 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.012 0.24069226 -0.00029268 0.00034933 -0.00000010 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.012 0.25224265 0.00003146 -0.00003934 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.24928006 0.00063029 -0.00075450 -0.00000048 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.012 0.25151893 -0.00039511 0.00047625 -0.00000019 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.012 0.26306932 0.00002015 -0.00002392 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.012 0.27076458 0.00011424 -0.00010626 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.012 0.27300345 0.00011375 -0.00013894 -0.00000002 VJAIM 1 Mu1.0003 Se1.027 In1.014 In1.012 0.28455385 -0.00001268 0.00001635 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.012 0.28130930 0.00033792 -0.00044575 -0.00000015 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.012 0.28354817 0.00012856 -0.00016163 -0.00000002 VJAIM 1 Mu1.0003 Se1.028 In1.014 In1.012 0.29509857 -0.00002625 0.00003705 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.19163998 -0.00007777 0.00008921 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.013 0.19387885 0.00002815 -0.00003251 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.013 0.20542925 -0.00000006 -0.00000001 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.014 In1.013 0.26237005 -0.00058165 0.00069926 -0.00000041 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.21850040 0.00044837 -0.00053013 -0.00000024 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.013 0.22073928 -0.00005812 0.00007894 0.00000000 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.013 0.23228967 0.00000135 0.00000310 0.00000000 VJAIM 1 Mu1.0004 Se1.025 In1.014 In1.013 0.28923047 0.00111000 -0.00134726 -0.00000150 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.22932707 -0.00015727 0.00021663 -0.00000003 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.013 0.23156595 -0.00005087 0.00013327 -0.00000001 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.013 0.24311634 0.00003258 -0.00003911 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.013 0.25081160 -0.00006122 0.00007650 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.013 0.25305047 0.00000124 -0.00000237 0.00000000 VJAIM 1 Mu1.0003 Se1.027 In1.014 In1.013 0.26460086 0.00000555 -0.00000493 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.013 0.26135632 -0.00017966 0.00024076 -0.00000004 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.013 0.26359519 -0.00014385 0.00018481 -0.00000003 VJAIM 1 Mu1.0003 Se1.028 In1.014 In1.013 0.27514558 0.00002324 -0.00002938 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.014 In1.013 0.28754019 -0.00004032 0.00004570 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.014 In1.013 0.28977906 -0.00002983 0.00004489 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.010 0.27554930 -0.00004842 0.00006165 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.010 0.27778817 0.00004629 -0.00006065 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.010 0.28933856 -0.00000464 0.00000624 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.011 0.25764930 0.00131134 -0.00157252 -0.00000206 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.011 0.25988817 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Mu2.0001 Se1.031 In2.008 In1.015 0.21469371 0.00035268 -0.00036619 -0.00000013 VJAIM 2 Mu2.0002 Se1.031 In2.008 In1.015 0.28365533 -0.00054825 0.00067277 -0.00000037 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.23696470 -0.00036064 0.00045298 -0.00000016 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.24952994 0.00035963 -0.00044893 -0.00000016 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.015 0.26068531 0.00014194 -0.00018307 -0.00000003 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26550666 -0.00046192 0.00059455 -0.00000027 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.27614772 -0.00008182 0.00011267 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28904116 0.00026331 -0.00032967 -0.00000009 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 0.06840586 -0.00018775 0.00007891 -0.00000001 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.016 0.13736748 -0.00003526 0.00002759 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 0.09526629 -0.00021086 0.00013136 -0.00000003 VJAIM 2 Mu2.0002 Se1.025 In2.008 In1.016 0.16422790 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Mu2.0002 Se1.031 In2.008 In1.016 0.25901429 -0.00024424 0.00027926 -0.00000007 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.016 0.21232367 0.00021856 -0.00025432 -0.00000006 VJAIM 2 Mu2.0002 Se1.032 In2.008 In1.016 0.28128528 0.00009429 -0.00011404 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.22488890 0.00041259 -0.00050641 -0.00000021 VJAIM 2 Mu2.0002 Se1.033 In2.008 In1.016 0.29385052 0.00012092 -0.00016137 -0.00000002 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.23604428 0.00041350 -0.00048458 -0.00000020 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.24086563 -0.00043792 0.00053120 -0.00000023 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.25150669 0.00038543 -0.00047285 -0.00000018 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.26440013 -0.00071286 0.00090525 -0.00000065 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.27813956 0.00022553 -0.00027317 -0.00000006 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.28249491 -0.00075491 0.00094034 -0.00000071 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29915890 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Mu2.0002 Se1.029 In2.008 In1.017 0.20388611 0.00004947 -0.00005097 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14956349 0.00015273 -0.00014080 -0.00000002 VJAIM 2 Mu2.0002 Se1.030 In2.008 In1.017 0.21852510 0.00011853 -0.00013363 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.16067110 0.00010247 -0.00006584 -0.00000001 VJAIM 2 Mu2.0002 Se1.031 In2.008 In1.017 0.22963271 -0.00044956 0.00051100 -0.00000023 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18294209 -0.00013336 0.00014128 -0.00000002 VJAIM 2 Mu2.0002 Se1.032 In2.008 In1.017 0.25190370 0.00010968 -0.00010979 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19550733 0.00015366 -0.00017775 -0.00000003 VJAIM 2 Mu2.0002 Se1.033 In2.008 In1.017 0.26446894 0.00005524 -0.00007428 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20666270 -0.00003604 0.00004386 0.00000000 VJAIM 2 Mu2.0002 Se1.034 In2.008 In1.017 0.27562432 0.00024629 -0.00029157 -0.00000007 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21148405 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Mu2.0001 Se1.035 In2.009 In1.016 0.22422804 0.00018757 -0.00021746 -0.00000004 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.016 0.29318965 0.00079770 -0.00097761 -0.00000078 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.23486910 0.00089997 -0.00104219 -0.00000094 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.24776254 0.00048381 -0.00058135 -0.00000028 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.26150197 0.00043913 -0.00054271 -0.00000024 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.26585732 -0.00016602 0.00020790 -0.00000003 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.28252131 -0.00089442 0.00113043 -0.00000101 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02238670 0.00011990 -0.00001767 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09134831 0.00002514 -0.00001409 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04924712 0.00002234 -0.00000659 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11820873 0.00013491 -0.00009129 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06007379 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Mu2.0001 Se1.032 In2.009 In1.017 0.16630450 -0.00025316 0.00023096 -0.00000006 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23526611 -0.00011360 0.00011740 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17886974 -0.00029714 0.00030426 -0.00000009 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24783135 -0.00002326 0.00003205 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19002511 0.00015773 -0.00015311 -0.00000002 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25898673 -0.00065902 0.00076379 -0.00000050 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19484646 0.00046142 -0.00050337 -0.00000023 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26380807 0.00045900 -0.00054138 -0.00000025 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20548752 -0.00007145 0.00008858 -0.00000001 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27444914 -0.00009125 0.00011718 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21838096 0.00012945 -0.00014796 -0.00000002 VJAIM 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28734258 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Mu2.0001 Se2.014 In1.015 In1.011 0.29494028 -0.00018394 0.00023107 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23053000 -0.00023130 0.00027258 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29949161 -0.00014256 0.00016824 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26171540 -0.00005198 0.00006040 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.21057702 -0.00058782 0.00063769 -0.00000037 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.27953863 -0.00026020 0.00031915 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.24176241 -0.00029754 0.00034281 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.29108197 0.00002839 -0.00003742 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18696412 -0.00066205 0.00067943 -0.00000045 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25592573 -0.00043382 0.00049873 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21814951 -0.00035102 0.00038353 -0.00000013 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.28711113 0.00050302 -0.00061836 -0.00000031 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.26746907 0.00018412 -0.00021573 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.29345211 -0.00035464 0.00044584 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.28819924 0.00026872 -0.00034252 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.27029924 0.00006748 -0.00007673 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.20588896 0.00021101 -0.00022647 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.27485058 0.00030533 -0.00036551 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.23707436 0.00005720 -0.00004946 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.28639391 0.00014117 -0.00018425 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.18593598 0.00024513 -0.00024964 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.25489760 0.00017682 -0.00020370 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.21712138 -0.00004649 0.00006670 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.28608300 -0.00048248 0.00058624 -0.00000028 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.26644093 -0.00004029 0.00005844 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.29242397 -0.00003103 0.00002910 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.16232308 0.00030458 -0.00028339 -0.00000009 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.23128470 0.00018111 -0.00021097 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.19350848 0.00014889 -0.00015946 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.26247010 -0.00039057 0.00044980 -0.00000018 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.24282803 -0.00006927 0.00007954 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.26881107 0.00015447 -0.00018332 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.29564062 -0.00033972 0.00043454 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.14396914 0.00045751 -0.00038334 -0.00000018 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.21293075 0.00030347 -0.00032684 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.17515454 0.00044745 -0.00043387 -0.00000019 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.24411615 -0.00047001 0.00054045 -0.00000025 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.22447409 -0.00007089 0.00008487 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.29343570 -0.00088482 0.00108519 -0.00000096 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.25045713 0.00018417 -0.00021706 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.27728667 -0.00060086 0.00075264 -0.00000045 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.28478944 -0.00036214 0.00046855 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.29237381 0.00020943 -0.00026174 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25881766 -0.00011003 0.00012581 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.29000306 0.00008189 -0.00009550 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.24091767 -0.00007822 0.00009132 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.27210306 -0.00005078 0.00005827 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17650739 -0.00000355 0.00000111 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24546900 -0.00002604 0.00002633 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20769278 0.00000159 0.00000613 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27665440 0.00003615 -0.00004336 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25701234 -0.00009551 0.00010729 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28299538 0.00007781 -0.00010446 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15655440 -0.00022090 0.00019513 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22551602 0.00002940 -0.00002401 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18773980 -0.00018588 0.00019432 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25670142 -0.00002951 0.00004410 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23705936 0.00003946 -0.00004773 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.26304240 0.00000065 -0.00000495 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28987194 0.00035019 -0.00043847 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29737471 0.00013876 -0.00017998 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13294150 -0.00025591 0.00020610 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20190312 -0.00008306 0.00008695 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16412690 -0.00015472 0.00013857 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23308852 0.00000201 0.00000154 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21344646 0.00009463 -0.00010143 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28240807 0.00044811 -0.00054646 -0.00000024 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23942950 -0.00014267 0.00017081 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26625904 0.00034440 -0.00043194 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27376181 0.00015564 -0.00020157 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.28134617 -0.00015111 0.00018864 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11458756 0.00014918 -0.00010599 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18354917 0.00019453 -0.00018721 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14577296 0.00024666 -0.00021255 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21473457 -0.00022578 0.00024321 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19509251 -0.00012951 0.00013979 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26405412 -0.00029375 0.00034403 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.22107555 0.00002952 -0.00003437 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.29003716 0.00014878 -0.00018842 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24790509 -0.00031325 0.00038384 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25540786 -0.00010916 0.00013918 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26299223 0.00038056 -0.00046732 -0.00000018 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28686861 0.00021802 -0.00027314 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08994653 -0.00022996 0.00012884 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15890814 -0.00009772 0.00008939 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.12113192 -0.00028972 0.00021402 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.19009354 0.00014887 -0.00014018 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.17045148 0.00010560 -0.00010500 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23941309 0.00060655 -0.00068770 -0.00000042 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.19643452 -0.00006522 0.00006604 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.26539613 -0.00010483 0.00013703 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.22326406 0.00037811 -0.00043180 -0.00000016 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.29222567 0.00029496 -0.00036618 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.23076683 0.00017731 -0.00020897 -0.00000004 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29972844 0.00041065 -0.00050870 -0.00000021 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.23835119 -0.00036714 0.00043410 -0.00000016 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.26222758 -0.00025417 0.00030768 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.28241717 -0.00049135 0.00063023 -0.00000031 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.28675268 0.00042193 -0.00052845 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25705220 0.00076165 -0.00092795 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28823760 0.00038310 -0.00050891 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24380603 -0.00075846 0.00093251 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27499143 -0.00038501 0.00051288 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18680755 -0.00099047 0.00100257 -0.00000099 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25576917 -0.00094052 0.00108036 -0.00000102 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21799295 -0.00019084 0.00016624 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28695456 -0.00024516 0.00028041 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26731250 -0.00035980 0.00050521 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29329554 -0.00052505 0.00074855 -0.00000039 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27281464 0.00000924 0.00002188 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20342797 -0.00056963 0.00063850 -0.00000036 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27238959 -0.00068857 0.00084158 -0.00000058 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23461337 -0.00038574 0.00047087 -0.00000018 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28393292 -0.00005995 -0.00000165 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14642949 -0.00058010 0.00049167 -0.00000029 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21539111 -0.00066001 0.00067719 -0.00000045 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17761489 0.00018599 -0.00021729 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24657651 0.00029784 -0.00036222 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22693444 -0.00022194 0.00027088 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29589606 -0.00012978 0.00009766 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25291748 -0.00011240 0.00015122 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27974703 0.00071025 -0.00089929 -0.00000064 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28724979 0.00013591 -0.00017251 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29483416 0.00021099 -0.00025832 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13318333 -0.00009850 0.00008186 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20214494 -0.00010252 0.00009647 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16436872 -0.00013979 0.00011377 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23333034 -0.00016167 0.00018672 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21368828 -0.00016370 0.00021396 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28264989 -0.00006948 0.00005768 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23967132 -0.00027070 0.00034046 -0.00000009 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26650086 0.00008537 -0.00011203 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27400363 0.00010376 -0.00013272 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28158800 0.00060696 -0.00075567 -0.00000046 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25617705 0.00074395 -0.00091810 -0.00000068 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28736245 -0.00065038 0.00082417 -0.00000054 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18679038 -0.00024810 0.00028358 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25575200 0.00044457 -0.00050540 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21797578 0.00003145 -0.00005261 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28693740 -0.00020193 0.00023858 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26729533 -0.00031939 0.00037337 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29327837 0.00007793 -0.00007842 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12979190 0.00111511 -0.00086010 -0.00000096 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19875352 0.00146953 -0.00148185 -0.00000218 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16097730 0.00065178 -0.00059884 -0.00000039 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22993892 -0.00087135 0.00095354 -0.00000083 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21029685 -0.00024646 0.00025845 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27925847 -0.00158599 0.00192074 -0.00000305 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23627989 0.00058682 -0.00067803 -0.00000040 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26310944 -0.00142042 0.00174204 -0.00000247 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27061220 -0.00080864 0.00103582 -0.00000084 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27819657 0.00026032 -0.00031558 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11654574 0.00057348 -0.00040266 -0.00000023 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18550735 0.00000446 -0.00000403 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14773113 -0.00002396 0.00001268 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21669275 -0.00000427 0.00000376 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19705069 0.00009638 -0.00009988 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26601230 -0.00010667 0.00012898 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22303373 0.00042249 -0.00046663 -0.00000020 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29199534 0.00003383 -0.00004359 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24986327 -0.00031476 0.00037251 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25736604 -0.00029214 0.00035635 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26495041 0.00042062 -0.00051235 -0.00000022 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28882679 -0.00012771 0.00014350 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07616768 0.00011701 -0.00005358 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14512929 -0.00025310 0.00020413 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10735308 -0.00025175 0.00016714 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17631469 0.00014558 -0.00013476 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15667263 0.00019072 -0.00017304 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22563424 0.00027838 -0.00030620 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18265567 0.00015159 -0.00014211 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25161728 -0.00015141 0.00017934 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20948521 0.00022259 -0.00025481 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27844682 0.00028648 -0.00033947 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21698798 -0.00002317 0.00002085 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28594959 0.00038965 -0.00047617 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22457235 -0.00039601 0.00046108 -0.00000018 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29353396 -0.00021543 0.00026431 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24844873 -0.00035054 0.00041389 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26863832 0.00066082 -0.00081267 -0.00000054 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27297383 -0.00012040 0.00013577 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9917 1.9910 1.9903 1.9896 1.9892 1.9889 1.9879 1.9873 1 FE1 1s 0.0333 0.4135 0.0150 0.0276 0.0208 -0.0906 0.0173 0.0188 0.0054 0.0296 2 FE1 1s 0.0586 0.7262 0.0217 0.0521 0.0385 -0.1672 0.0316 0.0330 0.0104 0.0542 3 FE1 1s 0.0366 0.4876 0.0140 0.0646 0.0354 -0.1288 0.0250 0.0437 0.0060 0.0549 4 FE1 1s 0.0151 0.0174 0.0917 -0.0332 -0.0368 -0.0053 0.0075 -0.0612 0.0270 0.0280 5 FE1 1s -0.0212 0.0145 -0.0711 -0.0893 0.0687 0.1102 0.0055 0.1204 -0.1055 -0.0529 6 FE1 1s 0.0063 -0.0087 0.0041 0.0181 0.0311 -0.0209 -0.0061 -0.0235 -0.0186 0.0537 7 FE1 2px 0.0000 -0.0002 0.0067 -0.0098 0.0624 0.0097 -0.0304 0.0021 0.0012 -0.0730 8 FE1 2px 0.0001 -0.0014 0.0444 -0.0641 0.4096 0.0634 -0.2003 0.0135 0.0080 -0.4857 9 FE1 2px 0.0001 -0.0010 0.0227 -0.0300 0.2130 0.0348 -0.1027 0.0076 0.0211 -0.2708 10 FE1 2px -0.0004 0.0012 -0.0029 0.0002 0.0260 0.0101 0.0095 0.0003 0.0015 0.0045 11 FE1 2px -0.0007 0.0030 0.0088 -0.0390 0.1162 0.0028 -0.0839 0.0029 -0.0986 0.1143 12 FE1 2pz -0.0006 0.0017 -0.0677 -0.0698 -0.0067 0.0017 0.0012 0.0050 0.0027 0.0217 13 FE1 2pz -0.0040 0.0109 -0.4468 -0.4607 -0.0447 0.0111 0.0083 0.0337 0.0182 0.1455 14 FE1 2pz -0.0025 0.0003 -0.2442 -0.2353 -0.0188 -0.0129 0.0083 0.0210 0.0116 0.0975 15 FE1 2pz -0.0127 0.0359 -0.0588 -0.1027 -0.0194 0.0999 -0.0208 0.0441 -0.0203 -0.1317 16 FE1 2pz -0.0013 0.0312 -0.0072 -0.0727 -0.0760 0.0644 -0.0005 -0.0170 0.0408 -0.1291 17 FE1 3d0 0.0075 -0.0817 0.5261 -0.4970 -0.0693 -0.3455 0.0891 -0.1056 0.0452 -0.0065 18 FE1 3d0 0.0046 -0.0289 0.2103 -0.1961 -0.0244 -0.1402 0.0352 -0.0446 0.0159 0.0048 19 FE1 3d0 0.0192 -0.0193 0.0402 0.0241 -0.0465 -0.0687 0.0248 -0.0998 0.0600 0.0221 20 FE1 3d1+ -0.0004 0.0051 -0.0320 0.0270 0.0142 0.0196 -0.0206 0.0072 -0.0347 0.0172 21 FE1 3d1+ -0.0002 0.0021 -0.0110 0.0050 0.0262 0.0077 -0.0227 0.0032 -0.0380 0.0273 22 FE1 3d1+ 0.0004 -0.0041 0.0193 -0.0315 0.1388 -0.0152 -0.0960 0.0110 -0.1045 0.1535 23 FE1 3d2+ 0.0001 -0.0008 0.0040 -0.0021 -0.0122 -0.0016 0.0099 -0.0017 0.0255 -0.0151 24 FE1 3d2+ -0.0003 -0.0002 0.0002 0.0023 -0.0217 -0.0002 0.0148 -0.0013 0.0274 -0.0237 25 FE1 3d2+ 0.0011 -0.0039 -0.0021 0.0202 -0.0159 -0.0133 -0.0215 0.0059 0.0415 0.0011 26 FE1 4f0 -0.0001 0.0000 -0.0021 -0.0011 0.0001 0.0006 -0.0003 0.0000 -0.0005 0.0014 27 FE1 4f1+ 0.0000 -0.0001 0.0001 0.0010 -0.0024 -0.0004 0.0016 -0.0001 0.0005 0.0029 28 FE1 4f2+ 0.0000 0.0001 -0.0002 -0.0002 -0.0010 0.0000 0.0000 -0.0001 -0.0004 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0005 0.0004 0.0000 0.0004 -0.0001 -0.0001 -0.0001 0.0004 30 FE2 1s 0.4217 -0.0371 -0.0256 0.0039 0.0070 -0.0281 0.0076 0.0667 0.0001 -0.0245 31 FE2 1s 0.7506 -0.0656 -0.0510 0.0080 0.0137 -0.0528 0.0146 0.1273 -0.0003 -0.0500 32 FE2 1s 0.4772 -0.0445 -0.0281 0.0045 0.0095 -0.0456 0.0117 0.1098 0.0016 -0.0307 33 FE2 1s 0.0320 0.0083 0.0380 -0.0342 -0.0051 0.0948 -0.0167 -0.0410 -0.0248 0.0150 34 FE2 1s 0.0109 -0.0143 0.0421 0.0857 -0.0802 -0.0986 -0.0059 -0.1188 0.1133 0.0165 35 FE2 1s -0.0008 0.0116 -0.0084 -0.0256 -0.0256 0.0272 0.0004 0.0024 0.0126 -0.0498 36 FE2 2px 0.0000 0.0000 0.0005 -0.0016 0.0200 0.0173 0.0821 -0.0039 -0.0397 -0.0117 37 FE2 2px 0.0002 -0.0001 0.0036 -0.0107 0.1315 0.1144 0.5432 -0.0260 -0.2636 -0.0776 38 FE2 2px 0.0000 0.0000 0.0016 -0.0049 0.0662 0.0585 0.2764 -0.0130 -0.1223 -0.0395 39 FE2 2px -0.0002 -0.0005 0.0059 -0.0120 0.0473 0.0110 0.0286 0.0013 -0.0280 0.0325 40 FE2 2px 0.0008 0.0003 -0.0015 0.0021 -0.0036 0.0185 0.0983 -0.0083 -0.0402 -0.0375 41 FE2 2pz -0.0008 0.0004 0.0183 -0.0111 -0.0094 0.0267 -0.0003 0.0854 -0.0013 0.0102 42 FE2 2pz -0.0050 0.0029 0.1192 -0.0725 -0.0616 0.1767 -0.0024 0.5654 -0.0088 0.0684 43 FE2 2pz 0.0007 0.0003 0.0687 -0.0383 -0.0316 0.0912 -0.0020 0.2722 -0.0047 0.0440 44 FE2 2pz -0.0287 0.0169 0.0236 -0.0614 -0.0201 0.0601 -0.0093 0.1465 -0.0092 -0.0826 45 FE2 2pz -0.0172 0.0064 0.0055 -0.0082 -0.0254 -0.0015 0.0020 0.0668 0.0215 -0.0457 46 FE2 3d0 0.0017 -0.0039 0.0396 -0.0277 -0.0041 -0.0211 0.0050 -0.0125 0.0025 0.0046 47 FE2 3d0 0.0021 0.0004 0.0191 -0.0145 -0.0049 -0.0014 0.0003 -0.0101 0.0017 -0.0057 48 FE2 3d0 -0.0206 0.0191 0.0005 -0.0777 0.0056 0.0461 -0.0034 0.0514 -0.0337 -0.0609 49 FE2 3d1+ -0.0001 0.0001 0.0000 -0.0004 0.0034 -0.0010 -0.0160 0.0012 0.0334 0.0077 50 FE2 3d1+ 0.0002 0.0001 0.0004 -0.0011 0.0016 -0.0035 -0.0254 0.0009 0.0325 0.0090 51 FE2 3d1+ -0.0007 -0.0015 0.0068 -0.0113 0.0393 -0.0184 -0.1034 0.0139 0.0056 0.0690 52 FE2 3d2+ 0.0000 -0.0002 0.0009 -0.0006 -0.0009 -0.0023 -0.0101 0.0004 0.0164 0.0070 53 FE2 3d2+ -0.0002 -0.0002 0.0009 -0.0011 0.0009 -0.0035 -0.0179 0.0017 0.0153 0.0092 54 FE2 3d2+ 0.0023 0.0018 -0.0075 0.0136 -0.0707 0.0026 0.0253 -0.0155 0.0684 -0.0655 55 FE2 4f0 0.0002 -0.0001 0.0008 -0.0005 -0.0001 -0.0009 -0.0001 -0.0003 0.0003 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0006 0.0003 0.0009 -0.0002 0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0005 0.0003 0.0010 -0.0004 0.0002 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0006 -0.0001 0.0005 0.0000 0.0001 59 H1 1s 0.0002 -0.0010 0.0174 -0.0151 0.0155 0.0472 0.0130 -0.0231 0.0797 0.0386 60 H1 1s 0.0013 0.0000 0.0013 -0.0242 0.0445 0.0092 0.0026 -0.0204 -0.0442 0.0359 61 H23 1s 0.0001 -0.0007 0.0267 -0.0201 -0.0442 0.0647 -0.0354 -0.0441 -0.0838 -0.0005 62 H23 1s 0.0036 0.0016 -0.0149 -0.0121 -0.0541 0.0093 -0.0063 -0.0384 0.0447 -0.0556 63 O1 1s -0.0148 -0.0154 -0.0875 0.0278 -0.1090 -0.2431 -0.0683 0.0543 -0.2797 -0.1398 64 O1 1s 0.0170 0.0191 0.0910 -0.0297 0.1729 0.3017 0.0836 -0.0580 0.2870 0.1958 65 O1 2px -0.0076 -0.0080 -0.0188 -0.0069 -0.0136 -0.0075 -0.0059 -0.0202 0.0338 0.0190 66 O1 2px -0.0085 -0.0092 -0.0060 -0.0043 -0.0378 -0.0288 -0.0086 -0.0102 0.0392 -0.0024 67 O1 2px -0.0012 -0.0021 0.0186 0.0051 -0.0663 -0.0090 -0.0007 0.0045 0.0860 -0.0370 68 O1 2pz -0.0080 0.0102 0.0101 0.0023 0.0248 0.0109 -0.0434 -0.0118 0.0244 0.0000 69 O1 2pz -0.0063 0.0074 0.0112 -0.0026 0.0285 0.0058 -0.0519 -0.0076 0.0159 0.0115 70 O1 2pz 0.0216 -0.0237 0.0198 0.0963 -0.0789 -0.0616 0.0983 -0.1099 0.0826 -0.0111 71 O1 3d0 0.0002 0.0003 -0.0022 0.0012 0.0000 -0.0013 -0.0001 0.0009 -0.0045 -0.0018 72 O1 3d1+ 0.0006 -0.0007 0.0002 0.0001 -0.0016 0.0000 0.0037 -0.0002 0.0006 0.0003 73 O1 3d2+ 0.0006 0.0003 0.0051 -0.0024 0.0040 0.0084 0.0028 -0.0023 0.0108 0.0057 74 O23 1s -0.0292 -0.0298 -0.1577 0.0117 0.2335 -0.3070 0.1725 0.1045 0.3014 -0.0258 75 O23 1s 0.0352 0.0376 0.1528 0.0186 -0.3178 0.3756 -0.2117 -0.1156 -0.3137 -0.0024 76 O23 2px 0.0076 0.0074 0.0215 0.0037 0.0326 0.0112 0.0216 0.0202 0.0204 0.0145 77 O23 2px 0.0083 0.0083 0.0068 0.0103 0.0047 0.0212 0.0084 0.0099 0.0253 -0.0061 78 O23 2px 0.0038 0.0005 -0.0346 0.0488 -0.1390 -0.0124 -0.0048 -0.0040 0.1770 -0.1154 79 O23 2py 0.0132 0.0116 0.0380 0.0134 -0.0386 -0.0091 -0.0163 0.0332 0.0272 0.0083 80 O23 2py 0.0146 0.0152 0.0129 0.0122 -0.0494 0.0199 -0.0282 0.0178 0.0199 -0.0109 81 O23 2py -0.0007 0.0017 -0.0320 0.0060 0.0398 0.0007 -0.0132 0.0062 -0.0245 0.0218 82 O23 2pz -0.0157 0.0182 0.0263 0.0064 -0.0299 0.0182 0.0345 -0.0350 -0.0279 -0.0115 83 O23 2pz -0.0132 0.0126 0.0261 0.0037 -0.0356 0.0126 0.0498 -0.0264 -0.0158 -0.0244 84 O23 2pz 0.0429 -0.0573 0.0704 0.1521 0.0827 -0.1800 -0.0929 -0.1870 0.0173 0.2981 85 O23 3d2- 0.0010 0.0005 0.0078 -0.0022 -0.0071 0.0091 -0.0053 -0.0038 -0.0104 0.0008 86 O23 3d1- -0.0011 0.0012 -0.0013 0.0011 -0.0018 0.0015 0.0038 -0.0002 0.0003 -0.0037 87 O23 3d0 0.0003 0.0005 -0.0040 0.0022 0.0016 -0.0021 0.0006 0.0018 0.0045 0.0002 88 O23 3d1+ -0.0006 0.0006 -0.0004 0.0006 0.0001 0.0006 -0.0001 0.0001 -0.0003 -0.0011 89 O23 3d2+ -0.0005 -0.0004 -0.0042 0.0010 0.0060 -0.0050 0.0037 0.0022 0.0055 -0.0005 90 N12 1s 0.0019 0.0160 -0.0063 -0.0552 0.0283 0.0383 -0.0288 -0.0142 -0.0386 -0.0027 91 N12 2px -0.0037 -0.0339 0.0105 0.1337 -0.0687 -0.0880 0.0675 0.0328 0.0947 0.0039 92 N12 2px -0.0014 -0.0340 0.0103 0.1423 -0.1538 -0.0902 0.1130 0.0137 0.1515 -0.0765 93 N12 2py -0.0064 -0.0589 0.0186 0.2327 -0.1252 -0.1536 0.1204 0.0565 0.1670 0.0021 94 N12 2py -0.0014 -0.0587 0.0300 0.2117 -0.1289 -0.1558 0.1099 0.0309 0.1757 0.0011 95 N12 2pz -0.0050 -0.0495 0.0263 0.1767 -0.1044 -0.1327 0.1000 0.0432 0.1375 -0.0001 96 N12 2pz -0.0080 -0.0598 0.0205 0.2360 -0.1016 -0.1488 0.1150 0.0650 0.1450 0.0233 97 N3 1s 0.0010 0.0081 -0.0104 -0.0094 -0.0523 0.0197 0.0197 -0.0090 0.0376 -0.0649 98 N3 2px 0.0023 0.0195 -0.0217 -0.0319 -0.1400 0.0489 0.0529 -0.0249 0.1012 -0.1758 99 N3 2px -0.0008 0.0138 -0.0291 0.0000 -0.1531 0.0406 0.0646 -0.0050 0.1180 -0.1838 100 N3 2pz -0.0043 -0.0385 0.0540 0.0449 0.2783 -0.1005 -0.1054 0.0448 -0.2036 0.3488 101 N3 2pz -0.0064 -0.0487 0.0621 0.0654 0.3462 -0.1215 -0.1371 0.0628 -0.2493 0.4337 102 N45 1s 0.0132 -0.0009 -0.0026 0.0043 0.0082 0.0076 0.0236 -0.0577 -0.0190 0.0118 103 N45 2px -0.0284 0.0024 0.0070 -0.0122 -0.0210 -0.0173 -0.0563 0.1385 0.0456 -0.0313 104 N45 2px -0.0278 0.0036 0.0087 -0.0226 -0.0122 -0.0250 -0.1246 0.1288 0.0547 -0.0025 105 N45 2py -0.0491 0.0041 0.0118 -0.0208 -0.0377 -0.0310 -0.1040 0.2398 0.0832 -0.0539 106 N45 2py -0.0429 0.0078 0.0085 -0.0298 -0.0481 -0.0152 -0.0800 0.1910 0.0800 -0.0691 107 N45 2pz 0.0398 -0.0033 -0.0103 0.0173 0.0312 0.0265 0.0858 -0.1920 -0.0685 0.0430 108 N45 2pz 0.0443 -0.0028 -0.0083 0.0129 0.0273 0.0205 0.0994 -0.2380 -0.0716 0.0398 109 N6 1s 0.0064 -0.0005 -0.0015 0.0030 -0.0054 -0.0049 -0.0295 -0.0265 0.0192 0.0122 110 N6 2px 0.0278 -0.0023 -0.0080 0.0166 -0.0288 -0.0254 -0.1444 -0.1267 0.0960 0.0589 111 N6 2px 0.0252 -0.0043 -0.0078 0.0257 -0.0402 -0.0361 -0.1598 -0.1064 0.1149 0.0566 112 N6 2pz 0.0193 -0.0015 -0.0061 0.0119 -0.0212 -0.0178 -0.1036 -0.0870 0.0689 0.0408 113 N6 2pz 0.0213 -0.0018 -0.0034 0.0066 -0.0096 -0.0239 -0.1211 -0.1030 0.0644 0.0587 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9848 1.9733 1.9726 1.9706 1.9689 1.9663 1.0103 1.0068 1 FE1 1s -0.0582 0.0077 -0.0006 0.0047 -0.0538 -0.0021 -0.0209 -0.0006 0.0017 0.0010 2 FE1 1s -0.1078 0.0080 -0.0006 0.0093 -0.1099 -0.0042 -0.0407 -0.0014 0.0037 0.0023 3 FE1 1s -0.1008 0.0373 -0.0029 0.0087 -0.0810 -0.0041 -0.0495 -0.0007 0.0035 0.0016 4 FE1 1s -0.1011 -0.0238 0.0145 -0.0266 0.0960 0.0136 0.1575 0.0019 -0.0139 0.0027 5 FE1 1s 0.2620 0.0483 -0.1378 0.0456 -0.1985 -0.0183 -0.3539 0.0151 0.0182 -0.0476 6 FE1 1s -0.0450 -0.0446 -0.0055 0.0058 0.0013 0.0020 0.0189 0.0051 -0.0023 -0.0067 7 FE1 2px -0.0425 0.0002 -0.0004 0.0078 0.0003 0.0142 -0.0011 0.0064 -0.0006 -0.0006 8 FE1 2px -0.2824 0.0015 -0.0027 0.0537 0.0017 0.0975 -0.0077 0.0441 -0.0044 -0.0045 9 FE1 2px -0.1590 0.0013 0.0019 0.0192 0.0001 0.0472 -0.0043 0.0168 0.0019 0.0042 10 FE1 2px 0.0045 -0.0009 -0.0293 0.0005 0.0049 -0.0569 0.0127 -0.0718 0.0275 -0.0065 11 FE1 2px 0.0877 -0.0030 0.0557 0.0232 0.0004 -0.0051 0.0022 0.0117 -0.0188 -0.0192 12 FE1 2pz -0.0425 0.0140 -0.0004 -0.0011 0.0167 0.0005 0.0024 0.0001 0.0004 0.0003 13 FE1 2pz -0.2844 0.0947 -0.0028 -0.0079 0.1149 0.0031 0.0168 0.0007 0.0026 0.0020 14 FE1 2pz -0.1876 0.0552 -0.0021 -0.0046 0.0623 0.0021 0.0199 0.0008 0.0002 -0.0001 15 FE1 2pz 0.2594 0.0478 -0.0021 0.0183 -0.0505 -0.0122 -0.1575 -0.0044 0.0025 0.0004 16 FE1 2pz 0.1252 0.0005 0.0286 -0.0109 0.0214 -0.0023 0.0136 -0.0096 0.0006 0.0176 17 FE1 3d0 -0.0515 0.0223 -0.0029 -0.0039 -0.0493 -0.0062 0.0507 -0.0041 0.0194 0.0054 18 FE1 3d0 -0.0276 -0.0011 -0.0021 -0.0017 -0.0183 -0.0011 0.0271 -0.0008 0.0037 -0.0022 19 FE1 3d0 -0.1660 -0.1171 0.0262 -0.0186 0.0205 0.0052 0.1352 -0.0059 0.0024 0.0168 20 FE1 3d1+ 0.0150 -0.0018 0.0024 0.0336 0.0052 0.0506 -0.0088 0.0137 0.5779 0.2320 21 FE1 3d1+ 0.0197 -0.0017 0.0033 0.0237 0.0025 0.0253 -0.0043 0.0170 0.1848 0.0715 22 FE1 3d1+ 0.0705 0.0115 0.0786 0.0049 -0.0026 0.0321 -0.0167 0.0527 -0.0601 -0.0382 23 FE1 3d2+ -0.0081 -0.0002 -0.0008 0.0191 0.0010 -0.0500 0.0045 -0.0239 0.2223 -0.5847 24 FE1 3d2+ -0.0121 -0.0003 -0.0054 0.0173 0.0007 -0.0295 0.0038 -0.0176 0.0732 -0.1760 25 FE1 3d2+ -0.0280 0.0095 0.0896 -0.0351 -0.0013 -0.0142 -0.0087 -0.0042 -0.0008 0.0419 26 FE1 4f0 -0.0007 0.0007 0.0000 0.0000 0.0008 0.0001 0.0015 0.0002 -0.0002 -0.0002 27 FE1 4f1+ 0.0016 0.0000 0.0000 -0.0010 -0.0001 -0.0014 0.0000 0.0009 -0.0002 0.0003 28 FE1 4f2+ 0.0001 -0.0001 0.0000 -0.0012 -0.0001 0.0022 -0.0002 0.0003 -0.0001 -0.0004 29 FE1 4f3+ -0.0005 0.0004 0.0000 -0.0001 0.0010 0.0001 0.0015 0.0001 0.0000 -0.0001 30 FE2 1s 0.0397 0.0694 -0.0008 0.0018 -0.0284 0.0032 0.0614 0.0031 -0.0004 0.0000 31 FE2 1s 0.0814 0.1342 -0.0025 0.0040 -0.0607 0.0069 0.1295 0.0065 -0.0004 0.0001 32 FE2 1s 0.0490 0.1273 0.0021 0.0024 -0.0372 0.0051 0.1022 0.0053 -0.0023 -0.0002 33 FE2 1s 0.0184 -0.0302 -0.0242 0.0052 0.0493 -0.0186 -0.3755 -0.0165 0.0119 -0.0026 34 FE2 1s -0.2194 -0.0486 0.1414 -0.0391 0.1544 0.0178 0.4114 -0.0138 -0.0145 0.0494 35 FE2 1s 0.0538 0.0074 0.0073 -0.0076 0.0020 -0.0010 -0.0215 -0.0046 0.0000 0.0052 36 FE2 2px -0.0075 0.0008 0.0584 0.0077 0.0006 0.0007 0.0008 -0.0163 0.0006 -0.0005 37 FE2 2px -0.0502 0.0053 0.3935 0.0533 0.0038 0.0051 0.0057 -0.1136 0.0046 -0.0038 38 FE2 2px -0.0254 0.0029 0.2109 0.0167 0.0013 0.0040 0.0027 -0.0387 -0.0048 0.0060 39 FE2 2px 0.0199 0.0017 -0.0772 -0.0398 -0.0057 0.0284 -0.0169 0.1345 -0.0216 -0.0126 40 FE2 2px -0.0199 -0.0079 -0.2309 0.0235 0.0022 -0.0219 0.0039 -0.0121 0.0280 -0.0300 41 FE2 2pz -0.0158 -0.0605 0.0009 0.0006 -0.0116 0.0008 0.0149 0.0007 0.0001 0.0001 42 FE2 2pz -0.1056 -0.4070 0.0062 0.0040 -0.0803 0.0056 0.1035 0.0045 0.0006 0.0007 43 FE2 2pz -0.0682 -0.2286 0.0029 0.0010 -0.0304 0.0031 0.0513 0.0023 -0.0010 -0.0013 44 FE2 2pz 0.1627 0.2617 0.0052 0.0142 0.0272 -0.0139 -0.2038 -0.0081 0.0044 0.0069 45 FE2 2pz 0.0387 0.1313 0.0261 -0.0169 0.0251 0.0034 0.0306 -0.0070 -0.0037 0.0096 46 FE2 3d0 -0.0109 -0.0003 -0.0004 -0.0023 0.0405 0.0033 0.0495 0.0025 0.1683 0.1791 47 FE2 3d0 0.0070 -0.0032 0.0022 -0.0027 0.0240 0.0018 0.0153 0.0005 0.0402 0.0437 48 FE2 3d0 0.1576 0.0790 -0.0419 0.0414 -0.0120 -0.0110 -0.0401 0.0065 0.0060 -0.0180 49 FE2 3d1+ 0.0054 0.0010 0.0689 -0.0580 -0.0041 -0.0135 -0.0040 0.0975 0.5938 -0.2404 50 FE2 3d1+ 0.0063 0.0006 0.0814 -0.0404 -0.0030 -0.0015 -0.0026 0.0579 0.1286 -0.0452 51 FE2 3d1+ 0.0374 0.0163 0.2026 -0.0447 -0.0065 0.0264 -0.0217 0.0574 -0.0657 0.0271 52 FE2 3d2+ 0.0039 0.0006 0.0433 0.0388 0.0032 -0.0063 -0.0014 0.0946 -0.1954 -0.5729 53 FE2 3d2+ 0.0058 0.0024 0.0525 0.0277 0.0020 -0.0022 -0.0019 0.0578 -0.0518 -0.1232 54 FE2 3d2+ -0.0350 -0.0202 0.0243 -0.0057 0.0021 -0.0011 0.0117 0.0488 0.0057 0.0488 55 FE2 4f0 0.0000 -0.0007 0.0008 -0.0002 0.0004 0.0002 0.0021 0.0002 -0.0003 -0.0001 56 FE2 4f1+ -0.0001 -0.0003 -0.0008 -0.0007 0.0000 -0.0016 0.0001 0.0002 -0.0007 0.0003 57 FE2 4f2+ -0.0001 -0.0005 -0.0010 0.0014 0.0001 -0.0010 0.0001 0.0021 0.0002 0.0010 58 FE2 4f3+ -0.0001 0.0005 0.0001 0.0000 -0.0002 -0.0001 -0.0019 -0.0001 0.0000 0.0000 59 H1 1s -0.0016 0.0201 0.0032 0.0598 -0.1231 0.1639 0.0329 -0.0799 0.0013 -0.0198 60 H1 1s 0.0337 -0.0286 -0.0630 0.0324 -0.0505 0.0644 0.0257 -0.0355 -0.0015 -0.0415 61 H23 1s -0.0525 0.0416 -0.0034 -0.0354 -0.2489 -0.1619 0.0833 0.0851 0.0046 0.0261 62 H23 1s -0.0043 -0.0517 0.0625 -0.0228 -0.1048 -0.0633 0.0434 0.0384 0.0033 0.0434 63 O1 1s 0.0183 -0.0873 0.0131 -0.0120 -0.0006 0.0497 0.0024 -0.0317 0.0015 -0.0490 64 O1 1s -0.0018 0.0995 -0.0651 0.0477 0.0140 -0.1053 0.0003 0.0505 0.0055 0.0753 65 O1 2px 0.0071 0.0023 0.0085 0.1250 -0.2570 0.3487 0.0716 -0.1747 0.0099 -0.0541 66 O1 2px -0.0140 0.0152 0.0379 0.0994 -0.2044 0.2933 0.0594 -0.1481 0.0050 -0.0579 67 O1 2px -0.0414 0.0302 0.0852 0.0089 -0.0171 0.0572 -0.0072 -0.0273 -0.0051 0.0024 68 O1 2pz 0.0109 0.0139 0.0188 -0.0205 0.1072 -0.1994 0.3323 -0.3892 0.0298 -0.0222 69 O1 2pz 0.0166 0.0149 0.0399 -0.0249 0.0892 -0.1607 0.2628 -0.3151 0.0274 -0.0108 70 O1 2pz -0.2563 -0.1271 -0.1078 -0.0144 0.0697 -0.0390 0.1993 -0.0610 0.0404 0.0177 71 O1 3d0 0.0001 -0.0014 -0.0011 -0.0019 0.0051 -0.0076 -0.0037 0.0068 0.0004 0.0005 72 O1 3d1+ -0.0031 -0.0014 -0.0030 -0.0004 0.0009 -0.0022 -0.0013 0.0006 0.0024 0.0010 73 O1 3d2+ -0.0005 0.0033 -0.0008 0.0050 -0.0073 0.0100 0.0018 -0.0047 -0.0002 -0.0022 74 O23 1s 0.2078 -0.1812 -0.0109 0.0087 0.0034 -0.0492 0.0092 0.0309 0.0015 0.0521 75 O23 1s -0.2618 0.2043 0.0611 -0.0418 0.0155 0.1034 -0.0157 -0.0484 -0.0111 -0.0833 76 O23 2px 0.0129 -0.0013 -0.0136 -0.6306 0.2099 0.3722 -0.1049 -0.1908 -0.0071 -0.0994 77 O23 2px 0.0056 -0.0126 0.0170 -0.5239 0.1654 0.3170 -0.0848 -0.1624 -0.0050 -0.0925 78 O23 2px -0.0618 -0.0229 0.2012 -0.1472 0.0029 0.0777 -0.0191 -0.0189 -0.0047 0.0606 79 O23 2py 0.0119 -0.0044 0.0177 0.4502 0.4793 0.1833 -0.1456 -0.1040 0.0024 -0.0194 80 O23 2py 0.0242 -0.0222 0.0361 0.3695 0.3802 0.1529 -0.1267 -0.0850 -0.0075 -0.0298 81 O23 2py 0.0464 -0.0303 -0.0104 0.0806 0.0318 0.0261 -0.0017 -0.0179 -0.0109 -0.0374 82 O23 2pz 0.0136 0.0258 -0.0194 -0.0132 0.2064 0.2596 0.5739 0.4276 -0.0465 0.0008 83 O23 2pz 0.0023 0.0288 -0.0428 -0.0084 0.1751 0.2107 0.4589 0.3452 -0.0391 -0.0060 84 O23 2pz -0.3803 -0.2169 0.2330 -0.0382 0.1370 0.0725 0.3581 0.0579 -0.0549 0.0192 85 O23 3d2- -0.0074 0.0061 0.0005 -0.0015 -0.0124 -0.0100 0.0041 0.0052 0.0000 0.0031 86 O23 3d1- 0.0037 0.0021 -0.0031 -0.0023 -0.0019 -0.0013 0.0025 0.0003 0.0031 0.0005 87 O23 3d0 0.0025 -0.0028 0.0011 0.0013 0.0099 0.0068 -0.0081 -0.0074 -0.0008 -0.0009 88 O23 3d1+ 0.0021 0.0018 -0.0005 0.0036 -0.0004 -0.0018 0.0022 0.0015 -0.0002 0.0015 89 O23 3d2+ 0.0040 -0.0036 -0.0006 0.0025 0.0078 0.0026 -0.0023 -0.0012 -0.0015 0.0002 90 N12 1s 0.0987 -0.0266 0.0042 0.0066 -0.0076 0.0021 -0.0123 0.0040 -0.0037 -0.0044 91 N12 2px -0.2389 0.0616 -0.0078 -0.0147 0.0202 -0.0081 0.0305 -0.0133 0.0173 0.0128 92 N12 2px -0.2841 0.0421 -0.0305 -0.0174 0.0249 0.0044 0.0469 -0.0140 0.0327 0.0399 93 N12 2py -0.4177 0.1069 -0.0142 -0.0284 0.0346 -0.0065 0.0524 -0.0146 0.0155 0.0299 94 N12 2py -0.4114 0.0772 0.0134 -0.0338 0.0405 -0.0133 0.0683 -0.0194 0.0298 0.0520 95 N12 2pz -0.3393 0.0864 -0.0113 -0.0195 0.0241 -0.0069 0.0409 -0.0121 0.0179 0.0213 96 N12 2pz -0.4086 0.1189 -0.0284 -0.0248 0.0496 -0.0077 0.0639 -0.0211 0.0330 0.0384 97 N3 1s 0.0120 -0.0135 -0.0028 -0.0068 -0.0043 -0.0034 -0.0056 -0.0056 0.0046 0.0062 98 N3 2px 0.0332 -0.0356 -0.0063 -0.0188 -0.0127 -0.0086 -0.0142 -0.0148 0.0080 0.0165 99 N3 2px -0.0006 -0.0104 -0.0080 -0.0199 -0.0152 -0.0088 -0.0254 -0.0163 0.0261 0.0389 100 N3 2pz -0.0556 0.0678 0.0126 0.0357 0.0233 0.0174 0.0300 0.0289 -0.0291 -0.0430 101 N3 2pz -0.0689 0.0924 0.0292 0.0463 0.0365 0.0238 0.0385 0.0456 -0.0534 -0.0737 102 N45 1s -0.0288 -0.0833 -0.0677 0.0074 0.0042 -0.0017 0.0153 -0.0078 0.0065 -0.0084 103 N45 2px 0.0735 0.2072 0.1672 -0.0147 -0.0087 0.0056 -0.0405 0.0244 -0.0220 0.0226 104 N45 2px 0.0941 0.1855 0.2986 -0.0282 -0.0109 0.0088 -0.0472 0.0066 -0.0438 0.0393 105 N45 2py 0.1272 0.3581 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No. 1.0029 0.9983 0.9949 0.0258 0.0216 0.0213 0.0192 0.0181 0.0176 0.0129 1 FE1 1s 0.0027 -0.0001 -0.0006 -0.0130 0.1119 -0.0300 0.0020 -0.0031 -0.0357 0.0654 2 FE1 1s 0.0050 0.0004 -0.0020 -0.0343 0.2964 -0.0802 0.0040 -0.0065 -0.0823 0.2021 3 FE1 1s 0.0108 -0.0027 0.0017 -0.0179 0.0984 -0.0243 0.0066 -0.0090 -0.0795 -0.0341 4 FE1 1s -0.0387 0.0088 -0.0120 0.1157 -0.6751 0.2092 -0.0300 0.0329 0.3955 -0.3268 5 FE1 1s -0.0214 0.0033 0.0406 -0.9292 1.0023 -0.3211 0.0119 0.0442 -0.5156 -0.2176 6 FE1 1s -0.0059 -0.0036 0.0040 -0.0043 0.0293 -0.0137 -0.0024 0.0093 -0.0064 -0.0118 7 FE1 2px -0.0003 -0.0013 0.0013 0.0003 -0.0019 -0.0079 -0.0073 0.0172 -0.0029 -0.0010 8 FE1 2px -0.0020 -0.0092 0.0092 0.0027 -0.0151 -0.0634 -0.0604 0.1416 -0.0246 -0.0091 9 FE1 2px -0.0010 0.0018 -0.0016 -0.0021 0.0040 0.0216 0.0010 -0.0318 0.0083 0.0049 10 FE1 2px 0.0059 0.0387 -0.0007 0.0082 -0.0028 0.0068 0.1806 -0.3751 0.0593 0.0216 11 FE1 2px 0.0031 -0.0322 0.0139 0.0113 -0.0147 -0.0576 -0.0129 0.0114 -0.0089 -0.0050 12 FE1 2pz 0.0002 0.0002 -0.0002 -0.0056 -0.0124 0.0028 0.0001 0.0006 0.0050 -0.0080 13 FE1 2pz 0.0016 0.0013 -0.0017 -0.0444 -0.1023 0.0233 0.0005 0.0045 0.0413 -0.0686 14 FE1 2pz -0.0015 0.0008 -0.0005 0.0179 -0.0050 0.0025 -0.0011 -0.0003 -0.0012 0.0342 15 FE1 2pz 0.0429 -0.0135 0.0179 -0.0922 0.2207 -0.0872 0.0170 -0.0202 -0.1974 0.0397 16 FE1 2pz 0.0179 0.0038 -0.0084 0.1478 -0.1667 0.0508 0.0016 -0.0144 0.0963 0.0901 17 FE1 3d0 -0.0820 0.0384 -0.0505 0.1600 0.0694 0.0084 0.0377 -0.0580 -0.4351 -0.3814 18 FE1 3d0 -0.0379 0.0129 -0.0176 -0.1225 -0.0748 -0.0052 -0.0511 0.0756 0.5861 0.6072 19 FE1 3d0 -0.0141 0.0157 -0.0227 0.1686 -0.1379 0.0597 -0.0100 -0.0041 0.2530 0.1475 20 FE1 3d1+ -0.0087 0.2378 -0.5762 -0.0060 0.0071 0.0630 -0.0508 -0.0190 0.0257 0.0255 21 FE1 3d1+ -0.0033 0.0691 -0.1829 0.0086 -0.0002 -0.0284 0.0716 0.0066 -0.0326 -0.0432 22 FE1 3d1+ -0.0024 -0.0881 0.0229 -0.0235 0.0071 0.0105 -0.1044 0.1853 -0.0295 -0.0115 23 FE1 3d2+ 0.0100 -0.5833 -0.2250 -0.0020 0.0194 0.0831 -0.0156 0.0249 -0.0067 -0.0062 24 FE1 3d2+ 0.0032 -0.1701 -0.0691 0.0022 -0.0149 -0.0618 -0.0096 -0.0042 0.0073 0.0131 25 FE1 3d2+ -0.0012 0.0034 -0.0389 -0.0173 0.0064 0.0271 0.0368 -0.0567 -0.0050 -0.0290 26 FE1 4f0 -0.0005 0.0000 0.0000 0.0076 0.0076 -0.0014 -0.0004 0.0000 -0.0024 0.0051 27 FE1 4f1+ 0.0000 -0.0001 0.0001 -0.0005 0.0006 0.0027 -0.0023 0.0059 -0.0008 -0.0002 28 FE1 4f2+ 0.0000 -0.0003 0.0001 -0.0001 0.0011 0.0049 0.0000 -0.0016 0.0003 -0.0001 29 FE1 4f3+ -0.0003 0.0000 -0.0001 0.0019 0.0000 0.0001 -0.0001 0.0002 0.0009 -0.0020 30 FE2 1s -0.0012 -0.0001 -0.0003 0.1388 0.0105 0.0053 -0.0020 0.0002 0.0014 0.0684 31 FE2 1s -0.0018 -0.0002 -0.0004 0.3721 0.0270 0.0154 -0.0050 -0.0004 -0.0006 0.1911 32 FE2 1s -0.0070 0.0004 -0.0025 0.1273 0.0081 0.0021 -0.0037 0.0047 0.0270 0.0575 33 FE2 1s 0.0471 -0.0088 0.0207 -1.3065 0.0265 -0.0863 0.0290 -0.0217 -0.2151 -0.7739 34 FE2 1s 0.0228 0.0011 -0.0441 1.2224 -0.9266 0.3024 -0.0111 -0.0442 0.5126 0.5014 35 FE2 1s 0.0044 0.0011 -0.0033 -0.0019 -0.0222 0.0175 0.0014 -0.0101 -0.0041 -0.0061 36 FE2 2px 0.0000 0.0011 0.0014 0.0007 -0.0043 -0.0169 0.0051 -0.0203 0.0024 -0.0003 37 FE2 2px -0.0001 0.0083 0.0106 0.0052 -0.0343 -0.1361 0.0412 -0.1659 0.0200 -0.0023 38 FE2 2px -0.0001 -0.0038 -0.0043 0.0000 0.0088 0.0375 -0.0156 0.0435 -0.0051 0.0016 39 FE2 2px -0.0035 -0.0413 -0.0093 -0.0255 0.0934 0.3394 -0.1027 0.5179 -0.0639 0.0049 40 FE2 2px 0.0056 0.0407 0.0257 0.0030 -0.0098 -0.0383 0.0197 -0.0021 0.0047 0.0046 41 FE2 2pz 0.0006 -0.0001 0.0002 0.0105 0.0116 -0.0019 0.0008 -0.0018 -0.0137 -0.0114 42 FE2 2pz 0.0042 -0.0011 0.0013 0.0849 0.0928 -0.0149 0.0062 -0.0141 -0.1106 -0.0938 43 FE2 2pz -0.0057 0.0008 -0.0010 0.0135 -0.0252 0.0058 -0.0044 0.0074 0.0571 0.0751 44 FE2 2pz 0.0471 -0.0119 0.0128 -0.3866 -0.1645 -0.0147 0.0085 0.0089 0.0522 -0.0260 45 FE2 2pz 0.0073 -0.0013 -0.0086 0.1692 -0.1823 0.0802 -0.0016 -0.0233 0.0607 0.0380 46 FE2 3d0 0.8409 -0.1605 0.1563 -0.0245 0.1046 -0.0210 0.0092 -0.0151 -0.1305 -0.0433 47 FE2 3d0 0.2012 -0.0388 0.0362 0.0050 -0.0743 0.0178 -0.0059 0.0096 0.0921 0.0032 48 FE2 3d0 0.0032 0.0061 0.0248 -0.0949 -0.0567 -0.0816 0.0017 0.0319 0.0585 0.0194 49 FE2 3d1+ -0.1337 0.2316 0.5917 0.0048 -0.0188 -0.0746 0.0167 0.0028 -0.0016 -0.0017 50 FE2 3d1+ -0.0315 0.0398 0.1251 -0.0033 0.0159 0.0633 -0.0217 -0.0041 0.0017 0.0024 51 FE2 3d1+ 0.0005 -0.0809 -0.0407 -0.0355 0.0573 0.1793 -0.0490 0.1646 -0.0281 -0.0112 52 FE2 3d2+ 0.3058 0.5778 -0.1880 -0.0055 0.0183 0.0659 0.0144 -0.1057 0.0151 0.0016 53 FE2 3d2+ 0.0684 0.1187 -0.0462 0.0040 -0.0174 -0.0676 -0.0118 0.0986 -0.0149 -0.0027 54 FE2 3d2+ -0.0117 -0.0091 -0.0273 0.0232 -0.0104 0.0033 -0.0143 0.1715 -0.0123 0.0102 55 FE2 4f0 -0.0010 0.0001 -0.0004 0.0005 -0.0049 0.0013 -0.0006 0.0009 0.0068 0.0060 56 FE2 4f1+ 0.0001 0.0000 -0.0004 0.0002 0.0002 0.0011 0.0015 -0.0040 0.0008 0.0006 57 FE2 4f2+ -0.0004 -0.0008 0.0001 0.0003 -0.0011 -0.0043 0.0002 0.0030 -0.0005 -0.0001 58 FE2 4f3+ 0.0002 0.0000 0.0000 -0.0014 0.0025 -0.0007 0.0001 -0.0001 -0.0009 -0.0018 59 H1 1s 0.0078 -0.0017 0.0259 0.0045 0.0540 -0.0450 -0.3292 -0.0885 0.1999 -0.1349 60 H1 1s 0.0050 -0.0024 0.0366 0.1046 0.1183 -0.1048 -0.3990 -0.1128 0.1472 -0.0760 61 H23 1s 0.0164 -0.0027 -0.0228 0.0167 0.1340 -0.0128 0.2800 0.1587 0.4404 -0.2699 62 H23 1s -0.0006 0.0021 -0.0363 0.1885 0.3157 0.0039 0.3552 0.1656 0.3375 -0.1489 63 O1 1s 0.0069 -0.0040 0.0382 -0.1322 -0.0913 0.1270 -0.2147 -0.0442 0.1836 -0.3390 64 O1 1s -0.0141 0.0160 -0.0498 0.0580 -0.0110 -0.0687 0.1624 0.0023 -0.0974 -0.0690 65 O1 2px 0.0177 0.0009 0.0575 -0.2304 -0.3219 0.2976 0.6292 0.1829 -0.1725 0.1650 66 O1 2px 0.0192 -0.0049 0.0609 -0.0242 0.0163 -0.0561 -0.1280 -0.0190 0.0715 -0.0562 67 O1 2px -0.0008 -0.0043 0.0028 -0.0807 -0.0314 -0.0151 -0.0156 -0.0109 0.0626 -0.0187 68 O1 2pz -0.0236 0.1123 0.0060 -0.3595 0.2858 0.0420 -0.2336 0.6237 -0.1331 0.0582 69 O1 2pz -0.0189 0.1011 -0.0002 0.0857 -0.1256 0.0047 0.1386 -0.3385 0.0779 -0.0440 70 O1 2pz -0.0106 0.0677 -0.0155 0.3549 -0.2869 0.0828 0.0954 -0.1374 0.1944 0.0938 71 O1 3d0 -0.0002 -0.0007 -0.0023 0.0048 0.0125 -0.0052 0.0247 0.0180 -0.0436 -0.0211 72 O1 3d1+ -0.0003 0.0035 -0.0007 -0.0098 -0.0009 0.0011 0.0053 -0.0060 0.0083 0.0100 73 O1 3d2+ 0.0006 -0.0005 0.0026 -0.0153 -0.0156 -0.0008 -0.0443 -0.0064 0.0544 -0.0168 74 O23 1s 0.0060 0.0030 -0.0364 -0.2482 -0.2555 -0.0564 0.1870 0.0991 0.3899 -0.7103 75 O23 1s -0.0117 -0.0139 0.0468 0.0937 0.0237 0.0726 -0.1328 -0.0388 -0.2079 -0.1258 76 O23 2px 0.0211 0.0100 -0.0740 0.2783 0.1725 -0.9165 0.4262 0.4117 0.1787 -0.1504 77 O23 2px 0.0145 0.0018 -0.0674 0.0015 0.1013 0.5409 -0.1690 -0.2229 -0.0497 0.0554 78 O23 2px -0.0120 -0.0106 -0.0663 0.0299 0.1171 0.2862 -0.0685 -0.0896 -0.0543 0.0141 79 O23 2py -0.0490 0.0047 0.1004 0.3634 0.8411 0.5664 0.4063 0.0461 0.4166 -0.2490 80 O23 2py -0.0484 -0.0017 0.1000 0.0455 -0.1311 -0.3381 -0.0311 0.0835 -0.1586 0.1025 81 O23 2py -0.0039 -0.0082 0.0390 0.1260 0.0207 -0.1604 0.0274 0.0196 -0.1047 0.0496 82 O23 2pz -0.0901 -0.0913 -0.0311 -0.7087 0.4850 -0.2959 0.2480 -0.6225 0.0009 0.1437 83 O23 2pz -0.0737 -0.0846 -0.0225 0.1755 -0.2365 0.1195 -0.1479 0.3366 0.0182 -0.0846 84 O23 2pz -0.0169 -0.0604 -0.0418 0.6650 -0.5657 0.2198 -0.1144 0.1057 0.2984 0.1248 85 O23 3d2- 0.0007 0.0004 -0.0009 -0.0266 -0.0231 0.0140 0.0353 0.0247 0.0995 -0.0304 86 O23 3d1- 0.0008 0.0021 -0.0009 0.0165 0.0067 0.0124 0.0024 -0.0012 -0.0126 -0.0190 87 O23 3d0 -0.0006 0.0008 0.0024 0.0076 0.0270 -0.0023 -0.0157 -0.0327 -0.0823 -0.0397 88 O23 3d1+ 0.0005 0.0026 0.0009 0.0121 -0.0028 -0.0135 0.0094 -0.0143 -0.0051 -0.0093 89 O23 3d2+ -0.0009 0.0004 0.0030 0.0142 0.0179 0.0167 -0.0063 -0.0084 -0.0554 0.0216 90 N12 1s 0.0024 -0.0076 0.0050 -0.0116 0.0310 -0.0189 -0.0008 0.0125 -0.0148 0.0273 91 N12 2px -0.0054 0.0205 -0.0202 0.0266 -0.0722 0.0358 0.0144 -0.0427 0.0270 -0.0683 92 N12 2px -0.0053 0.0609 -0.0265 0.0461 -0.0727 0.0313 0.0054 -0.0195 0.0523 0.0046 93 N12 2py -0.0096 0.0406 -0.0220 0.0454 -0.1229 0.0740 0.0058 -0.0433 0.0452 -0.1156 94 N12 2py -0.0096 0.0522 -0.0499 0.0583 -0.1153 0.0578 0.0415 -0.0518 0.0832 -0.0063 95 N12 2pz -0.0093 0.0303 -0.0232 0.0243 -0.0977 0.0467 0.0030 -0.0277 0.0827 -0.0425 96 N12 2pz -0.0126 0.0570 -0.0318 0.0581 -0.1277 0.0645 0.0405 -0.0661 0.0184 -0.0719 97 N3 1s 0.0018 0.0079 -0.0048 -0.0064 0.0191 0.0063 0.0022 -0.0152 -0.0016 0.0196 98 N3 2px 0.0038 0.0208 -0.0093 -0.0166 0.0430 0.0155 0.0026 -0.0341 0.0147 0.0626 99 N3 2px 0.0028 0.0447 -0.0281 -0.0328 0.0541 0.0028 0.0314 -0.0398 -0.0275 -0.0046 100 N3 2pz -0.0089 -0.0509 0.0309 0.0273 -0.0941 -0.0262 -0.0196 0.0763 0.0170 -0.0827 101 N3 2pz -0.0103 -0.0914 0.0490 0.0370 -0.0982 -0.0256 -0.0559 0.0978 -0.0182 -0.0506 102 N45 1s -0.0025 0.0099 0.0072 0.0510 -0.0195 -0.0115 0.0049 -0.0114 0.0202 0.0588 103 N45 2px 0.0057 -0.0275 -0.0227 -0.1155 0.0365 0.0234 -0.0153 0.0508 -0.0419 -0.1169 104 N45 2px 0.0025 -0.0614 -0.0325 -0.1023 0.0356 0.0284 0.0008 -0.0411 -0.0133 -0.0399 105 N45 2py 0.0062 -0.0493 -0.0345 -0.2008 0.0645 0.0433 -0.0136 0.0352 -0.0655 -0.2031 106 N45 2py 0.0045 -0.0483 -0.0389 -0.1453 0.0337 -0.0028 -0.0112 0.1012 -0.0359 -0.0599 107 N45 2pz -0.0122 0.0402 0.0292 0.1485 -0.0417 -0.0258 0.0114 -0.0377 0.0452 0.1627 108 N45 2pz -0.0033 0.0654 0.0485 0.2688 -0.1422 -0.0981 0.0166 -0.0367 0.1158 0.1288 109 N6 1s -0.0022 -0.0095 -0.0084 0.0239 -0.0028 0.0208 -0.0080 0.0159 0.0070 0.0294 110 N6 2px -0.0107 -0.0536 -0.0457 0.1087 -0.0077 0.0884 -0.0318 0.0702 0.0255 0.1163 111 N6 2px -0.0147 -0.0760 -0.0671 0.0935 -0.0091 0.0671 -0.0151 0.0637 0.0104 0.0395 112 N6 2pz -0.0097 -0.0362 -0.0337 0.0695 -0.0040 0.0497 -0.0187 0.0465 0.0132 0.0813 113 N6 2pz -0.0085 -0.0573 -0.0410 0.1075 -0.0275 0.0805 -0.0216 0.0655 0.0397 0.0572 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0093 0.0092 0.0082 0.0069 0.0063 0.0058 0.0056 0.0055 0.0047 0.0040 1 FE1 1s -0.0555 0.0235 -0.0965 -0.0005 0.0031 0.0000 0.1479 -0.0182 -0.0012 0.0456 2 FE1 1s -0.1768 0.0744 -0.3023 -0.0007 0.0122 0.0001 0.5095 -0.0637 -0.0017 0.1766 3 FE1 1s 0.0281 -0.0092 0.0246 -0.0025 -0.0093 -0.0009 -0.1564 0.0237 -0.0089 -0.1160 4 FE1 1s 0.6039 -0.2943 0.8411 -0.0293 -0.0214 -0.0119 -1.5573 0.1921 0.0520 -0.3464 5 FE1 1s 0.2836 -0.1243 -1.5158 0.1212 0.4554 -0.0376 -1.9473 0.0361 0.0768 0.4744 6 FE1 1s 0.0809 -0.0350 -0.0739 0.0035 0.0226 -0.0087 -0.2160 0.0166 0.0072 0.0178 7 FE1 2px -0.0160 -0.0325 0.0005 0.0037 0.0337 0.0348 0.0019 0.0043 0.0442 -0.0204 8 FE1 2px -0.1417 -0.2876 0.0054 0.0334 0.3152 0.3269 0.0176 0.0379 0.4303 -0.2054 9 FE1 2px 0.0852 0.1679 0.0008 -0.0291 -0.2419 -0.2802 -0.0163 -0.0421 -0.4160 0.2259 10 FE1 2px 0.1754 0.3449 -0.0345 0.0646 -0.6516 -0.4064 -0.0244 -0.1514 -0.5464 0.1696 11 FE1 2px 0.0299 0.0467 -0.0122 0.1170 0.0632 -0.1803 -0.0054 -0.1249 -0.0921 -0.1765 12 FE1 2pz -0.0326 0.0152 -0.0500 -0.0002 0.0050 -0.0031 -0.0371 0.0020 0.0001 0.0116 13 FE1 2pz -0.2871 0.1344 -0.4476 -0.0017 0.0465 -0.0297 -0.3503 0.0184 0.0014 0.1232 14 FE1 2pz 0.1982 -0.0944 0.3316 0.0023 -0.0370 0.0260 0.3142 -0.0177 0.0039 -0.1024 15 FE1 2pz 0.1700 -0.0491 0.5198 -0.0086 -0.1409 0.0465 1.2161 -0.0984 -0.0688 -0.3582 16 FE1 2pz -0.2311 0.1114 0.3344 -0.0062 -0.0901 0.0094 0.5658 -0.0269 -0.0208 -0.1129 17 FE1 3d0 -0.1456 0.0865 -0.0120 0.0210 0.0036 -0.0163 0.0515 -0.0119 -0.0087 -0.1069 18 FE1 3d0 0.2916 -0.1698 0.0453 -0.0327 0.0027 0.0304 -0.1583 0.0317 0.0300 0.3129 19 FE1 3d0 -0.0646 0.0138 -0.0724 -0.0727 -0.1167 0.0130 -0.2634 0.0897 -0.0549 0.2100 20 FE1 3d1+ 0.0684 0.0636 -0.0002 0.3983 0.2752 -0.2297 0.0208 0.0183 0.1551 0.0053 21 FE1 3d1+ -0.1060 -0.0888 0.0031 -0.7131 -0.5838 0.5022 -0.0309 0.0806 -0.3104 0.0909 22 FE1 3d1+ -0.0018 -0.0793 0.0607 -0.0535 0.3473 0.0298 -0.0120 -0.0453 0.1149 -0.0185 23 FE1 3d2+ -0.0839 -0.1589 -0.0180 0.1956 -0.3384 -0.0481 0.0147 0.3078 0.0652 -0.0471 24 FE1 3d2+ 0.1164 0.2085 0.0264 -0.2695 0.6528 0.0149 -0.0299 -0.6548 -0.1104 0.0404 25 FE1 3d2+ 0.0406 0.0629 0.0251 -0.1178 0.0450 -0.0254 -0.0254 -0.1040 -0.0330 -0.1403 26 FE1 4f0 0.0229 -0.0119 0.0341 0.0017 -0.0015 0.0007 0.0083 0.0009 0.0078 0.0281 27 FE1 4f1+ -0.0022 0.0018 -0.0046 0.0128 0.0044 0.0215 -0.0019 0.0056 -0.0292 0.0454 28 FE1 4f2+ -0.0013 -0.0051 0.0014 -0.0032 -0.0013 0.0021 -0.0011 -0.0118 0.0068 -0.0259 29 FE1 4f3+ 0.0037 -0.0019 0.0002 -0.0005 -0.0002 -0.0002 0.0050 -0.0006 0.0009 0.0016 30 FE2 1s -0.0787 0.0370 0.0464 0.0049 0.0057 -0.0004 -0.1220 0.0075 0.0004 0.0245 31 FE2 1s -0.2599 0.1232 0.1407 0.0166 0.0186 -0.0012 -0.4169 0.0247 0.0001 0.0875 32 FE2 1s 0.0680 -0.0348 0.0115 -0.0046 -0.0032 -0.0008 0.1090 -0.0020 0.0054 -0.0310 33 FE2 1s 0.8101 -0.3746 -0.4722 -0.0311 -0.0341 0.0129 1.3624 -0.1178 -0.0031 -0.3985 34 FE2 1s -0.9237 0.4323 1.4135 -0.0848 -0.4200 0.0431 1.9824 -0.0791 -0.0886 -0.1390 35 FE2 1s -0.0044 -0.0038 0.0881 -0.0088 -0.0215 0.0063 0.2126 -0.0131 -0.0050 -0.0299 36 FE2 2px -0.0120 -0.0279 -0.0002 0.0234 -0.0134 -0.0097 -0.0049 -0.0447 -0.0214 -0.0093 37 FE2 2px -0.1038 -0.2421 -0.0018 0.2102 -0.1222 -0.0885 -0.0454 -0.4152 -0.1997 -0.0897 38 FE2 2px 0.0636 0.1487 0.0004 -0.1567 0.0911 0.0717 0.0390 0.3572 0.1982 0.1075 39 FE2 2px 0.1411 0.3642 0.0337 -0.3981 0.3949 0.2033 0.0637 0.6007 0.2942 -0.2214 40 FE2 2px 0.0474 0.0837 -0.0166 0.0329 -0.0008 0.2184 0.0101 0.1229 0.1230 -0.0061 41 FE2 2pz 0.0385 -0.0192 -0.0263 -0.0025 0.0027 -0.0011 -0.0340 0.0046 0.0013 0.0111 42 FE2 2pz 0.3317 -0.1655 -0.2292 -0.0225 0.0245 -0.0102 -0.3128 0.0421 0.0123 0.1075 43 FE2 2pz -0.2036 0.1009 0.1608 0.0172 -0.0168 0.0094 0.2580 -0.0361 -0.0090 -0.1017 44 FE2 2pz -0.5663 0.3072 0.4402 0.0382 -0.0984 0.0141 1.2945 -0.1289 -0.0506 -0.2728 45 FE2 2pz -0.0822 0.0281 0.3819 -0.0300 -0.1053 0.0188 0.5917 -0.0345 -0.0208 -0.0650 46 FE2 3d0 -0.0502 0.0325 0.2399 0.0226 0.0008 -0.0035 0.0070 -0.0024 0.0207 0.1025 47 FE2 3d0 0.0518 -0.0365 -0.3807 -0.0409 -0.0050 0.0032 0.0447 -0.0003 -0.0463 -0.2562 48 FE2 3d0 0.0098 0.0390 -0.1409 0.0736 -0.0037 0.0189 0.4548 -0.0821 -0.0096 -0.1408 49 FE2 3d1+ -0.0499 -0.0815 0.0206 -0.2347 0.0463 -0.3648 0.0206 0.1204 0.1329 0.0715 50 FE2 3d1+ 0.0835 0.1365 -0.0401 0.4545 -0.1201 0.7946 -0.0472 -0.2836 -0.1898 -0.1889 51 FE2 3d1+ 0.0181 0.0123 0.0351 -0.0710 0.2836 0.0553 -0.0019 0.1235 -0.0214 -0.2497 52 FE2 3d2+ -0.0590 -0.1161 0.0148 -0.0490 0.2041 -0.0195 0.0264 0.2028 -0.2876 -0.0942 53 FE2 3d2+ 0.0927 0.1747 -0.0272 0.1211 -0.3704 0.1301 -0.0578 -0.4256 0.6134 0.1749 54 FE2 3d2+ 0.0371 0.1176 -0.0248 -0.1135 -0.1397 -0.0648 0.0242 0.0356 0.0930 0.0299 55 FE2 4f0 0.0045 -0.0029 -0.0068 -0.0010 0.0001 0.0006 -0.0187 0.0013 0.0017 0.0181 56 FE2 4f1+ 0.0028 0.0065 -0.0001 0.0121 0.0043 -0.0004 0.0019 0.0176 0.0099 0.0298 57 FE2 4f2+ 0.0039 0.0081 -0.0006 0.0007 -0.0040 0.0054 0.0006 0.0100 0.0013 0.0181 58 FE2 4f3+ -0.0015 0.0008 0.0059 0.0007 0.0000 -0.0001 -0.0004 0.0000 -0.0003 -0.0082 59 H1 1s -0.0115 0.1171 -0.0391 0.0558 -0.0022 0.0357 0.0255 0.0954 -0.0553 0.0853 60 H1 1s -0.0025 0.0917 0.0005 0.0282 0.0209 0.0141 0.0220 0.0702 -0.0053 0.1005 61 H23 1s -0.1426 -0.0338 -0.0650 -0.0611 -0.0055 -0.0416 0.0302 -0.1010 0.0415 -0.2720 62 H23 1s -0.1224 -0.0246 0.0102 -0.0264 -0.0244 -0.0089 0.0110 -0.0709 0.0007 0.0122 63 O1 1s 0.1174 0.6669 0.0645 0.0632 -0.0336 0.0378 0.0060 -0.0370 0.0348 0.0760 64 O1 1s 0.0109 0.1582 0.0702 -0.0310 -0.0813 0.0441 0.0223 0.0206 0.0458 0.1739 65 O1 2px 0.0598 0.1966 -0.0289 0.1574 0.0690 0.0275 -0.0136 -0.0147 -0.0159 0.1133 66 O1 2px 0.0105 -0.1691 0.0164 -0.0200 0.0233 -0.0209 -0.0286 -0.2016 0.0963 -0.2951 67 O1 2px -0.0310 -0.2268 0.0103 -0.0454 -0.0282 -0.0199 -0.0068 -0.0784 0.0120 -0.0132 68 O1 2pz -0.1081 -0.0332 0.1243 0.0628 -0.1488 -0.0129 -0.1728 -0.1261 -0.2007 -0.0726 69 O1 2pz 0.1108 0.0276 -0.1638 -0.0996 0.0471 0.2716 0.3617 0.2353 0.3648 0.0960 70 O1 2pz -0.0467 0.1153 0.0783 -0.1753 -0.0950 0.3815 0.4456 0.3972 0.4143 0.1379 71 O1 3d0 0.0515 0.0449 0.0586 -0.1130 -0.0282 -0.0357 0.0017 -0.1160 0.1064 -0.0884 72 O1 3d1+ 0.0094 0.0155 0.0031 -0.0266 -0.0358 0.2721 0.3045 0.1139 0.2719 -0.0526 73 O1 3d2+ 0.0062 0.0643 -0.0414 0.0797 0.0237 0.0416 0.0099 0.0415 -0.0441 0.1784 74 O23 1s -0.5849 -0.4010 0.2063 -0.0087 0.0303 -0.0660 0.0188 0.0183 -0.0003 0.2843 75 O23 1s -0.1332 -0.0698 0.1547 0.0661 0.0501 -0.0641 0.0505 -0.0264 -0.0269 0.1802 76 O23 2px 0.2193 0.3540 0.0100 0.1597 0.0182 0.0041 0.0337 0.2510 -0.1495 -0.0275 77 O23 2px -0.2578 -0.3784 0.0026 -0.2246 0.0632 0.0139 -0.0283 -0.5784 0.3033 0.0149 78 O23 2px -0.2568 -0.3194 0.0452 -0.2737 -0.0363 -0.0299 -0.0495 -0.3244 0.1476 0.2700 79 O23 2py 0.0834 -0.0344 0.0313 0.0929 0.0653 0.0290 0.0214 -0.1636 0.0721 0.1661 80 O23 2py -0.0867 0.1421 -0.0325 0.1086 -0.0054 -0.0381 0.0191 0.0932 -0.0792 -0.4494 81 O23 2py -0.1310 0.0271 0.0200 0.1055 0.0537 -0.0065 -0.0058 0.0689 -0.0556 0.0306 82 O23 2pz -0.1196 0.1554 0.2655 -0.0307 0.1473 0.0116 -0.2908 0.1623 0.1876 -0.1088 83 O23 2pz 0.1506 -0.1708 -0.3312 0.0428 -0.0796 -0.2602 0.6655 -0.3125 -0.3637 0.2218 84 O23 2pz -0.1166 -0.0889 0.2323 0.0109 -0.1868 -0.3655 0.7469 -0.3882 -0.4516 0.0411 85 O23 3d2- -0.0374 0.0159 -0.0669 0.0160 -0.0326 -0.0366 0.0213 0.1295 -0.1130 -0.6761 86 O23 3d1- -0.0075 0.0199 -0.0083 -0.0853 0.1254 0.3412 -0.5120 0.1852 0.0875 -0.1073 87 O23 3d0 0.0304 -0.0775 0.1122 0.1334 0.0305 0.0283 0.0326 0.1160 -0.0842 0.1053 88 O23 3d1+ 0.0015 0.0142 -0.0162 0.1038 -0.2193 -0.0904 -0.3013 0.0774 0.4038 -0.0115 89 O23 3d2+ 0.0736 0.0919 0.0292 0.2107 0.0167 0.0229 0.0214 0.3029 -0.2383 -0.0455 90 N12 1s -0.0857 0.0147 -0.1115 0.0048 0.0275 0.0292 0.0123 0.0160 -0.0003 0.0560 91 N12 2px 0.1521 -0.0045 0.2075 -0.0582 -0.0796 -0.0253 -0.0351 -0.0351 -0.0268 -0.1041 92 N12 2px -0.0378 -0.1081 0.0333 -0.0321 -0.2313 0.1036 0.0372 0.1150 -0.1078 0.1643 93 N12 2py 0.2456 -0.0530 0.3569 -0.0097 -0.1489 -0.0875 -0.0540 -0.0061 -0.0082 -0.1803 94 N12 2py 0.0401 0.0076 0.0850 -0.1656 -0.2343 0.1378 0.0486 0.1530 -0.1126 0.1599 95 N12 2pz 0.2394 -0.0503 0.3144 -0.0414 -0.1104 -0.0521 -0.0545 -0.0255 -0.0238 -0.1300 96 N12 2pz 0.0562 -0.0367 0.0774 -0.0591 -0.2371 0.1024 0.1005 0.1152 -0.0926 0.1439 97 N3 1s -0.0201 0.0312 -0.0471 -0.0062 -0.0210 -0.0386 -0.0007 -0.0242 0.0130 -0.0867 98 N3 2px -0.0162 0.0482 -0.0781 0.0002 -0.0471 -0.0852 0.0039 -0.0415 0.0365 -0.1708 99 N3 2px -0.0278 -0.0116 -0.0510 -0.0751 -0.1485 0.1037 -0.0073 0.1129 -0.0961 0.3130 100 N3 2pz 0.0815 -0.1201 0.1981 0.0612 0.1761 0.1288 -0.0112 0.0602 -0.0119 0.3110 101 N3 2pz 0.0681 -0.0022 0.0575 0.0914 0.3217 -0.1752 0.0423 -0.2292 0.2016 -0.6165 102 N45 1s -0.1125 0.0342 0.0589 0.0409 -0.0185 0.0049 0.0037 -0.0404 -0.0201 -0.0221 103 N45 2px 0.2007 -0.0493 -0.1043 -0.1010 0.0355 -0.0598 0.0054 0.0837 0.0590 0.0403 104 N45 2px 0.0102 -0.1399 -0.0451 -0.0077 0.1401 -0.0588 -0.0042 0.0457 -0.0725 -0.0719 105 N45 2py 0.3365 -0.1139 -0.1817 -0.1503 0.0904 -0.0414 0.0102 0.1657 0.0284 0.0468 106 N45 2py 0.1182 -0.0185 -0.1221 -0.0990 -0.0023 -0.1664 0.0102 0.0500 -0.0477 -0.0350 107 N45 2pz -0.2980 0.0966 0.1870 0.1289 -0.0596 0.0555 -0.0127 -0.1299 -0.0491 -0.0356 108 N45 2pz -0.0390 0.0722 -0.0491 0.1066 -0.1355 0.1106 0.1551 -0.1072 0.0632 0.0465 109 N6 1s -0.0465 0.0432 0.0307 -0.0338 0.0181 -0.0029 0.0090 0.0365 0.0181 -0.0015 110 N6 2px -0.1645 0.1449 0.1114 -0.1566 0.0938 -0.0551 0.0296 0.1728 0.0463 -0.0200 111 N6 2px -0.0915 -0.0051 0.0829 -0.1095 0.0453 -0.1884 0.0226 0.0810 -0.0902 0.0526 112 N6 2pz -0.1274 0.1120 0.0996 -0.1082 0.0577 -0.0489 0.0174 0.1237 0.0509 0.0033 113 N6 2pz -0.0452 -0.0023 0.0102 -0.0634 0.1044 -0.1067 0.0808 0.0745 -0.0685 -0.0510 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0716 -0.0413 -0.0886 -0.0511 -0.0253 -0.0032 -0.0184 -0.0035 -0.0182 -0.1327 2 FE1 1s 0.2812 -0.1641 -0.3364 -0.1703 -0.0837 -0.0124 -0.0741 -0.0141 -0.0796 -0.5286 3 FE1 1s -0.1990 0.1236 0.1876 -0.0050 -0.0047 0.0061 0.0625 0.0104 0.0886 0.3431 4 FE1 1s -0.4786 0.1964 1.1750 1.1204 0.5235 0.0838 -0.2732 -0.0090 -0.5959 0.3602 5 FE1 1s 1.1629 -0.8290 -0.2203 -1.2571 -0.1642 -0.5109 1.7987 -0.0416 -0.2126 -1.2335 6 FE1 1s 0.0681 -0.0611 0.0366 0.0400 0.0444 -0.0228 0.0861 0.0078 0.0254 -0.0909 7 FE1 2px 0.0172 0.0163 0.0006 0.0056 -0.0145 0.0015 0.0016 0.0315 -0.0009 0.0013 8 FE1 2px 0.1707 0.1621 0.0062 0.0555 -0.1436 0.0228 0.0169 0.3453 -0.0113 0.0168 9 FE1 2px -0.1952 -0.1843 -0.0065 -0.0637 0.1761 -0.0141 -0.0203 -0.4229 0.0122 -0.0181 10 FE1 2px 0.2443 0.5400 0.0981 -0.0688 0.1925 0.1328 -0.0038 0.4445 -0.0149 -0.0164 11 FE1 2px -0.0011 -0.1588 -0.0551 -0.0146 -0.0719 0.0004 0.0119 0.0145 -0.0018 -0.0036 12 FE1 2pz 0.0225 -0.0205 0.0351 -0.0318 -0.0172 0.0003 -0.0147 -0.0012 -0.0097 0.0349 13 FE1 2pz 0.2395 -0.2151 0.3528 -0.3336 -0.1795 0.0022 -0.1497 -0.0133 -0.0981 0.3688 14 FE1 2pz -0.2006 0.1987 -0.3909 0.3969 0.2173 -0.0066 0.2109 0.0167 0.1430 -0.4624 15 FE1 2pz -0.5823 0.2809 -0.0873 0.4311 0.1845 0.0516 -0.5140 0.0161 -0.2772 0.3554 16 FE1 2pz -0.2875 0.2171 0.0195 -0.0579 -0.1390 0.1130 -0.4899 -0.0071 0.0808 0.3280 17 FE1 3d0 -0.1725 0.0869 -0.0709 -0.0234 -0.0149 0.0008 0.0183 -0.0014 0.0347 0.0122 18 FE1 3d0 0.5136 -0.2656 0.2635 0.0763 0.0544 -0.0063 -0.0026 0.0043 -0.0471 -0.0251 19 FE1 3d0 0.0742 0.1340 -0.0309 -0.1889 -0.1534 0.0711 0.1478 0.0398 0.4005 -0.0655 20 FE1 3d1+ 0.0207 0.0862 0.0061 -0.0182 0.0397 0.0162 -0.0027 -0.0972 0.0089 0.0019 21 FE1 3d1+ -0.0730 -0.1115 0.0081 0.1052 -0.1360 -0.0873 -0.0021 0.2084 -0.0238 0.0043 22 FE1 3d1+ -0.1758 -0.2396 -0.0119 0.0718 0.0068 0.1004 0.0074 -0.3963 -0.0214 0.0336 23 FE1 3d2+ 0.0289 -0.0015 -0.0065 -0.0137 0.0314 -0.0195 -0.0087 -0.1775 0.0121 0.0033 24 FE1 3d2+ -0.0495 -0.0395 0.0000 -0.0086 -0.0466 0.0736 0.0246 0.4330 -0.0242 -0.0129 25 FE1 3d2+ 0.0019 -0.0580 -0.0070 0.0916 0.0567 0.0184 -0.0080 -0.3319 -0.0228 0.0238 26 FE1 4f0 0.0688 -0.0473 0.0635 0.0874 0.0510 -0.0041 0.1296 0.0278 0.3590 -0.7248 27 FE1 4f1+ -0.0368 -0.0285 0.0002 0.0085 -0.0517 -0.0415 -0.0038 0.0550 -0.0221 0.0544 28 FE1 4f2+ 0.0205 0.0116 -0.0013 -0.0139 0.0152 0.0340 0.0044 0.0630 -0.0033 -0.0081 29 FE1 4f3+ 0.0096 -0.0129 0.0368 0.0060 0.0010 0.0010 -0.0152 0.0039 0.0049 -0.1127 30 FE2 1s 0.0355 -0.0107 -0.0769 0.0234 0.0043 0.0112 -0.1166 0.0046 0.0426 0.0289 31 FE2 1s 0.1248 -0.0346 -0.3056 0.0871 0.0173 0.0416 -0.4528 0.0164 0.1461 0.1262 32 FE2 1s -0.0361 -0.0014 0.2197 -0.0364 -0.0110 -0.0182 0.2731 -0.0027 0.0074 -0.1323 33 FE2 1s -0.5284 0.1442 0.9018 -0.2618 -0.0060 -0.1482 0.7459 -0.1263 -1.5336 0.0082 34 FE2 1s -0.6918 0.6501 -0.7374 0.9202 -0.0366 0.5339 -2.0779 0.0857 0.9938 1.2686 35 FE2 1s -0.0834 0.0671 -0.0358 0.0094 -0.0205 0.0215 -0.0395 -0.0094 -0.0536 0.0786 36 FE2 2px 0.0166 0.0186 0.0023 -0.0044 0.0104 -0.0148 -0.0010 -0.0114 0.0004 0.0012 37 FE2 2px 0.1608 0.1818 0.0224 -0.0471 0.1096 -0.1464 -0.0100 -0.1243 0.0050 0.0121 38 FE2 2px -0.1784 -0.1949 -0.0238 0.0541 -0.1265 0.1822 0.0128 0.1458 -0.0061 -0.0153 39 FE2 2px 0.1063 -0.0583 -0.0230 0.1178 -0.2993 0.4068 0.0706 -0.3576 -0.0096 0.0027 40 FE2 2px 0.0106 0.0241 -0.0019 -0.1401 0.2454 -0.1936 -0.0449 0.0946 0.0156 0.0057 41 FE2 2pz 0.0180 -0.0091 -0.0027 0.0093 0.0077 -0.0041 0.0444 -0.0019 -0.0203 0.0097 42 FE2 2pz 0.1762 -0.0912 -0.0144 0.0908 0.0766 -0.0430 0.4698 -0.0207 -0.2163 0.1063 43 FE2 2pz -0.1613 0.0785 0.0640 -0.1058 -0.0864 0.0472 -0.5319 0.0255 0.2688 -0.1407 44 FE2 2pz -0.4372 0.2160 -0.2950 0.1095 -0.0226 0.0842 -0.6429 0.0032 0.0306 0.6432 45 FE2 2pz -0.2210 0.1898 -0.2169 0.2983 0.0640 0.0902 -0.2229 0.0010 -0.0581 0.2526 46 FE2 3d0 0.2073 -0.1470 0.2540 0.0417 0.0320 -0.0102 0.1629 0.0138 0.1958 0.1278 47 FE2 3d0 -0.5128 0.3540 -0.5712 -0.1088 -0.0875 0.0284 -0.3872 -0.0365 -0.4922 -0.2597 48 FE2 3d0 -0.0757 -0.0442 -0.1274 0.0118 0.1260 -0.0901 -0.0417 0.0287 0.1734 0.2857 49 FE2 3d1+ -0.0258 0.0407 0.0025 0.0236 -0.0469 -0.0059 0.0018 -0.0552 0.0017 0.0028 50 FE2 3d1+ 0.0731 -0.0917 -0.0092 -0.1511 0.2765 -0.0114 -0.0184 0.1352 0.0048 -0.0065 51 FE2 3d1+ 0.1057 -0.0160 -0.0198 0.0972 -0.1477 0.0154 0.0315 -0.3155 -0.0311 0.0117 52 FE2 3d2+ 0.0380 -0.0474 -0.0045 0.0218 -0.0330 0.0254 0.0016 0.0987 -0.0051 -0.0027 53 FE2 3d2+ -0.0720 0.1009 0.0071 -0.1063 0.1776 -0.0795 -0.0116 -0.2251 0.0136 0.0063 54 FE2 3d2+ 0.0424 0.0304 0.0059 -0.0202 -0.0116 0.0566 -0.0232 0.2043 0.0396 0.0025 55 FE2 4f0 0.0308 -0.0169 0.0279 0.0087 0.0061 -0.0015 0.0389 0.0016 0.0348 0.0242 56 FE2 4f1+ -0.0243 -0.0092 0.0008 0.0128 -0.0211 -0.0231 -0.0011 0.0063 0.0006 0.0018 57 FE2 4f2+ -0.0197 -0.0171 -0.0005 0.0208 -0.0332 -0.0142 -0.0008 0.0286 -0.0012 -0.0012 58 FE2 4f3+ -0.0127 0.0059 0.0127 -0.0091 -0.0070 0.0022 -0.0361 -0.0027 -0.0414 -0.0269 59 H1 1s -0.2319 -0.0544 0.0558 0.0277 -0.0365 -0.0147 0.1032 0.0334 0.0890 0.0229 60 H1 1s -0.0388 -0.1079 -0.1007 0.0482 0.0103 -0.0462 -0.0240 0.0265 0.0244 -0.0582 61 H23 1s -0.0445 0.1758 0.1139 -0.0302 0.0376 0.0038 0.1944 -0.0198 0.1868 0.0478 62 H23 1s 0.2085 0.0321 -0.1793 0.0460 0.0454 0.0420 -0.0055 -0.0100 0.0639 -0.1617 63 O1 1s 0.4029 0.1824 -0.0977 0.3081 -0.2889 -0.2666 -0.1118 -0.0649 -0.1337 -0.2368 64 O1 1s 0.2678 0.0740 -0.0179 0.3054 -0.3724 -0.3564 -0.1821 -0.1123 -0.1169 -0.3269 65 O1 2px -0.1037 -0.0228 -0.0038 0.0637 -0.0831 -0.0844 0.0202 0.0184 0.0500 -0.0504 66 O1 2px 0.3263 0.1380 -0.0353 -0.1814 0.2633 0.1999 -0.0705 -0.0405 -0.1800 0.1336 67 O1 2px -0.0490 0.1520 0.3010 -0.0695 -0.1092 0.0796 -0.0477 -0.0713 -0.0682 0.0488 68 O1 2pz -0.1173 0.0326 -0.0868 0.0131 -0.0317 0.0047 -0.0579 0.0505 -0.0394 0.0354 69 O1 2pz 0.1813 -0.1016 0.1301 -0.0580 0.0503 -0.0271 0.1208 -0.1913 0.0498 -0.0675 70 O1 2pz -0.0256 0.1070 0.0223 0.0907 -0.0847 0.1252 -0.2839 0.1773 0.2314 0.1301 71 O1 3d0 0.1285 0.0248 0.2617 -0.2333 0.2134 0.5303 -0.2743 -0.1233 -0.2264 -0.1734 72 O1 3d1+ 0.0159 -0.1100 -0.0203 -0.0056 -0.1157 0.0551 0.0215 -0.0790 -0.0497 0.1510 73 O1 3d2+ -0.5092 -0.1473 0.2584 -0.1432 0.0739 0.2678 0.0607 0.0374 0.1398 -0.0262 74 O23 1s 0.2296 -0.5316 -0.3048 -0.0153 0.4409 0.2649 -0.1932 0.0661 -0.2718 -0.5002 75 O23 1s 0.3352 -0.4088 -0.1337 -0.1464 0.4425 0.3728 -0.3067 0.1290 -0.2431 -0.6915 76 O23 2px 0.0282 -0.0352 0.0131 0.0694 -0.0924 -0.1172 -0.0220 -0.0190 -0.0535 0.0505 77 O23 2px -0.0762 0.0543 0.0198 -0.1546 0.2086 0.2250 0.0732 0.0459 0.1929 -0.1417 78 O23 2px 0.0477 0.0488 -0.2244 0.2369 -0.1136 0.0283 0.0873 -0.1891 0.0734 -0.0599 79 O23 2py -0.0991 -0.0277 0.0258 0.0231 -0.0455 -0.0298 -0.0411 0.0189 -0.0913 0.1015 80 O23 2py 0.2748 0.1785 0.0335 -0.1462 0.1580 0.1000 0.1455 -0.0241 0.3409 -0.2847 81 O23 2py 0.2544 -0.0169 -0.4639 0.1199 0.1055 0.0515 0.1464 0.0407 0.1008 -0.1220 82 O23 2pz -0.2228 0.1955 -0.1706 -0.0169 0.0200 0.0122 -0.1301 -0.0575 -0.0651 0.0846 83 O23 2pz 0.3744 -0.2544 0.2762 -0.0392 -0.0786 -0.0074 0.2775 0.2004 0.0687 -0.1760 84 O23 2pz -0.0831 0.1483 0.0490 0.3935 -0.0396 0.2385 -0.5643 -0.1319 0.3563 0.3053 85 O23 3d2- 0.0654 0.3719 0.4544 -0.1993 -0.0749 -0.0008 0.0768 0.1471 0.2323 -0.0339 86 O23 3d1- -0.0398 -0.0402 -0.0136 0.0381 0.0365 -0.0081 -0.0318 -0.6138 0.1307 -0.2756 87 O23 3d0 -0.0312 -0.1597 0.5273 -0.0231 -0.3781 -0.4769 -0.6116 0.0915 -0.4497 -0.3552 88 O23 3d1+ -0.0639 -0.0210 -0.0298 0.0836 -0.2033 0.1450 0.0327 0.9550 -0.0360 -0.1606 89 O23 3d2+ 0.2748 -0.1540 -0.2908 -0.0800 0.3432 0.5010 0.0046 0.2920 -0.1884 0.0357 90 N12 1s 0.0136 0.0845 0.0714 0.1680 0.0917 0.0112 -0.0211 0.0046 -0.0198 0.0062 91 N12 2px -0.0347 -0.1352 -0.1167 -0.2402 -0.1411 -0.0259 0.0309 0.0259 0.0227 0.0105 92 N12 2px -0.0763 0.3355 0.2292 0.5121 0.2497 0.0069 -0.1241 0.1756 -0.0764 0.0829 93 N12 2py -0.0557 -0.2201 -0.1996 -0.4134 -0.2307 -0.0471 0.0492 -0.0395 0.0445 0.0187 94 N12 2py -0.1556 0.4853 0.3850 0.9211 0.4908 0.1628 -0.2036 -0.0636 -0.1450 0.1611 95 N12 2pz -0.0206 -0.2122 -0.1457 -0.3510 -0.2029 -0.0374 0.0348 -0.0042 0.0250 0.0141 96 N12 2pz -0.0185 0.3511 0.3163 0.8982 0.4790 0.0417 -0.2399 0.1418 -0.2618 0.1314 97 N3 1s -0.0165 -0.1181 0.0040 0.0677 0.0248 -0.0043 -0.0050 -0.0012 -0.0074 0.0014 98 N3 2px -0.0144 -0.2218 0.0143 0.1151 0.0420 -0.0159 -0.0135 -0.0095 -0.0159 0.0007 99 N3 2px 0.1516 0.2887 -0.0302 -0.2512 -0.0734 0.0270 0.0617 -0.0298 0.0221 -0.0644 100 N3 2pz 0.0465 0.4274 -0.0130 -0.2250 -0.0707 0.0364 0.0172 0.0032 0.0158 0.0167 101 N3 2pz -0.1825 -0.6988 0.0241 0.5631 0.2259 -0.0410 -0.1202 -0.1469 -0.1516 0.0806 102 N45 1s -0.0172 0.0159 0.0138 0.0355 -0.1060 0.0615 0.1364 -0.0419 -0.1422 -0.0376 103 N45 2px 0.0301 -0.0252 -0.0122 -0.0526 0.1538 -0.1039 -0.1752 0.0474 0.1968 0.0606 104 N45 2px -0.0339 -0.0115 0.1003 0.1307 -0.3447 0.1320 0.4680 -0.2213 -0.4195 -0.1300 105 N45 2py 0.0620 -0.0556 -0.0244 -0.0798 0.2488 -0.1611 -0.3096 0.1135 0.3450 0.1045 106 N45 2py -0.0466 0.0256 0.1786 0.1227 -0.4355 0.3209 0.7489 -0.1156 -0.6614 -0.2204 107 N45 2pz -0.0143 0.0192 0.0557 0.0655 -0.1913 0.1233 0.2939 -0.0759 -0.2527 -0.0567 108 N45 2pz 0.0116 -0.0357 -0.1203 -0.1451 0.4926 -0.2699 -0.7370 0.2836 0.7912 0.3436 109 N6 1s -0.0218 0.0044 0.0074 -0.0641 0.1096 -0.0853 0.0444 0.0240 -0.0629 -0.0158 110 N6 2px -0.0679 0.0147 0.0133 -0.1774 0.3039 -0.2575 0.1097 0.0734 -0.1774 -0.0512 111 N6 2px 0.0649 0.0015 -0.1025 0.3837 -0.6609 0.5699 -0.3178 -0.1254 0.3666 0.1137 112 N6 2pz -0.0378 0.0041 0.0288 -0.1247 0.2146 -0.1826 0.1067 0.0456 -0.1176 -0.0235 113 N6 2pz 0.0474 -0.0277 -0.0675 0.2923 -0.4572 0.3564 -0.2439 -0.1791 0.3382 0.1599 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0049 0.0179 0.1438 -0.0636 0.0057 -0.0993 -0.3712 0.0099 0.0284 -0.1227 2 FE1 1s -0.0206 0.0743 0.6179 -0.2724 0.0240 -0.4150 -1.6096 0.0434 0.1257 -0.5402 3 FE1 1s 0.0185 -0.0567 -0.5654 0.2462 -0.0212 0.3132 1.4544 -0.0412 -0.1237 0.5153 4 FE1 1s -0.0174 -0.0350 0.2841 -0.1233 0.0216 0.4184 -0.1465 0.0166 0.0452 -0.0656 5 FE1 1s 0.0660 -0.0898 1.1868 -0.3995 0.0165 -0.3285 1.1405 -0.0335 -0.1329 1.0445 6 FE1 1s -0.0009 0.0085 0.0847 -0.0443 0.0077 0.0085 0.0825 -0.0022 -0.0132 0.0805 7 FE1 2px -0.0089 0.0577 -0.0237 -0.0381 0.0191 -0.0035 0.0008 0.0007 -0.0049 -0.0007 8 FE1 2px -0.0959 0.6555 -0.2855 -0.4631 0.2279 -0.0430 0.0075 0.0162 -0.0581 -0.0077 9 FE1 2px 0.1261 -0.8100 0.3683 0.5977 -0.3120 0.0573 -0.0099 -0.0112 0.0819 0.0105 10 FE1 2px -0.0359 0.1327 -0.3085 -0.5344 0.1799 -0.0275 -0.0254 -0.2734 -0.2046 -0.0424 11 FE1 2px -0.0989 0.0249 -0.0207 -0.0475 -0.0321 -0.0048 0.0106 -0.0570 -0.0034 -0.0012 12 FE1 2pz 0.0001 0.0002 -0.0194 0.0042 0.0022 0.0553 -0.0242 0.0012 0.0020 -0.0101 13 FE1 2pz 0.0016 0.0007 -0.2451 0.0565 0.0269 0.6732 -0.2834 0.0153 0.0260 -0.1297 14 FE1 2pz -0.0012 -0.0058 0.3211 -0.0729 -0.0360 -0.8969 0.4222 -0.0217 -0.0364 0.1874 15 FE1 2pz -0.0292 0.0706 -0.5363 0.1865 0.0134 0.7247 -1.2721 0.0438 0.0990 -0.6308 16 FE1 2pz -0.0033 -0.0076 -0.2773 0.1166 -0.0140 -0.0709 -0.2379 0.0064 0.0382 -0.2653 17 FE1 3d0 0.0005 0.0041 -0.0297 0.0076 0.0016 0.0520 -0.0214 0.0008 0.0031 -0.0238 18 FE1 3d0 0.0007 -0.0198 0.1439 -0.0433 -0.0040 -0.1369 0.0917 -0.0042 -0.0169 0.1242 19 FE1 3d0 0.0026 0.0575 0.0370 -0.1035 0.0225 -0.1176 0.3682 -0.0102 -0.0273 0.0611 20 FE1 3d1+ 0.0656 -0.0501 0.0167 0.0312 -0.0170 0.0121 -0.0093 -0.0114 -0.0135 -0.0061 21 FE1 3d1+ -0.1529 0.2480 -0.0578 -0.0907 0.0906 -0.0287 0.0186 0.0671 0.0561 0.0169 22 FE1 3d1+ 0.0707 0.1287 0.0356 0.0951 -0.0586 0.0829 -0.0829 0.1014 0.0255 -0.0352 23 FE1 3d2+ 0.1232 0.0966 -0.0240 -0.0403 -0.0025 -0.0022 -0.0029 -0.0018 0.0024 -0.0022 24 FE1 3d2+ -0.3079 -0.3216 0.0716 0.1111 -0.0221 0.0027 0.0146 -0.0195 -0.0217 0.0066 25 FE1 3d2+ 0.1322 0.0968 -0.0037 0.0206 0.0184 0.0371 -0.0464 -0.0961 -0.0152 -0.0383 26 FE1 4f0 -0.0109 0.0326 -0.3026 0.1763 -0.0280 0.3426 0.0771 0.0030 0.0225 -0.1058 27 FE1 4f1+ -0.0558 0.6049 0.3115 0.5307 -0.4347 0.0468 0.0227 -0.1126 -0.0612 -0.0174 28 FE1 4f2+ -0.0843 -0.2600 0.0475 0.0858 -0.0235 0.0274 -0.0258 -0.3200 -0.1894 -0.0551 29 FE1 4f3+ -0.0053 0.0222 0.1077 -0.0471 0.0012 -0.1014 -0.2661 -0.0111 -0.0625 0.2153 30 FE2 1s -0.0027 -0.0060 -0.1749 0.1050 -0.0223 -0.1727 0.0679 -0.0011 0.0079 -0.0647 31 FE2 1s -0.0104 -0.0244 -0.7270 0.4349 -0.0925 -0.7223 0.2937 -0.0044 0.0353 -0.2878 32 FE2 1s 0.0055 0.0184 0.5769 -0.3373 0.0711 0.5689 -0.2748 0.0025 -0.0364 0.2924 33 FE2 1s 0.0322 -0.0089 0.2274 -0.1718 0.0447 0.5700 0.0236 0.0026 0.0136 -0.0983 34 FE2 1s -0.0738 0.0815 -1.2908 0.4859 -0.0477 -0.1317 -1.0493 0.0279 0.1435 -1.1132 35 FE2 1s -0.0001 -0.0034 -0.0985 0.0458 -0.0037 0.0645 -0.1180 0.0042 0.0120 -0.0787 36 FE2 2px -0.0215 0.0183 0.0125 0.0343 0.0606 -0.0009 0.0004 0.0372 0.0144 0.0037 37 FE2 2px -0.2354 0.2000 0.1448 0.3983 0.7137 -0.0102 0.0054 0.4402 0.1709 0.0448 38 FE2 2px 0.2918 -0.2512 -0.1782 -0.4901 -0.8752 0.0125 -0.0072 -0.5838 -0.2255 -0.0589 39 FE2 2px -0.2589 0.0056 0.1521 0.3190 0.2149 0.0157 0.0052 0.6488 0.2190 0.0577 40 FE2 2px -0.0601 -0.0124 0.0306 0.0639 0.0084 0.0031 -0.0010 0.0142 0.0026 0.0004 41 FE2 2pz 0.0009 -0.0010 -0.0334 0.0202 -0.0044 -0.0501 -0.0157 0.0002 0.0038 -0.0221 42 FE2 2pz 0.0102 -0.0118 -0.3877 0.2358 -0.0523 -0.5838 -0.1830 0.0022 0.0442 -0.2570 43 FE2 2pz -0.0122 0.0124 0.4735 -0.2844 0.0632 0.7271 0.2495 -0.0039 -0.0612 0.3592 44 FE2 2pz -0.0126 0.0049 -0.3441 0.1362 -0.0039 -0.1149 -0.7021 0.0311 0.1197 -0.7202 45 FE2 2pz -0.0116 0.0276 -0.3605 0.1271 -0.0062 0.1887 -0.3716 0.0106 0.0358 -0.2952 46 FE2 3d0 0.0018 -0.0057 0.0638 -0.0286 0.0007 -0.0277 -0.0280 -0.0023 -0.0090 0.0497 47 FE2 3d0 -0.0050 0.0163 -0.1815 0.0746 0.0022 0.1271 0.0292 0.0086 0.0274 -0.1575 48 FE2 3d0 0.0160 -0.0159 0.0167 -0.0128 -0.0068 0.1180 -0.2811 -0.0003 0.0288 -0.1561 49 FE2 3d1+ -0.1377 0.0319 0.0121 0.0353 0.0696 0.0013 0.0003 0.0060 -0.0153 -0.0021 50 FE2 3d1+ 0.3197 -0.1379 -0.0364 -0.1180 -0.2824 -0.0038 0.0007 -0.0289 0.0254 0.0034 51 FE2 3d1+ -0.2790 0.0135 0.0286 0.0617 -0.1086 0.0476 -0.0347 0.1169 -0.0017 -0.0186 52 FE2 3d2+ 0.2439 0.0022 0.0273 0.0599 0.0792 -0.0013 0.0015 0.0419 0.0518 0.0109 53 FE2 3d2+ -0.5812 -0.0465 -0.0727 -0.1673 -0.2659 0.0069 -0.0070 -0.1195 -0.1430 -0.0318 54 FE2 3d2+ 0.2964 0.0513 0.0553 0.0917 0.0845 -0.0416 0.0404 0.1397 0.1325 0.0462 55 FE2 4f0 -0.0018 -0.0037 0.2985 -0.1603 0.0249 -0.0270 0.4908 -0.0018 0.0181 0.0282 56 FE2 4f1+ -0.0410 0.0678 -0.0010 0.0355 0.2517 -0.0082 -0.0073 -0.7134 0.6183 0.0837 57 FE2 4f2+ 0.1290 0.0522 0.0397 0.1258 0.4221 -0.0076 0.0073 -0.4007 -0.7008 -0.1266 58 FE2 4f3+ 0.0004 -0.0035 -0.2155 0.1258 -0.0266 -0.0336 -0.1688 -0.0266 -0.1367 0.8706 59 H1 1s -0.0779 0.0364 -0.0235 -0.0154 0.0556 -0.0299 -0.0211 0.0298 -0.0003 0.0080 60 H1 1s -0.0460 0.0895 -0.0061 0.1138 -0.0244 0.1049 -0.0792 -0.0981 0.0293 0.0082 61 H23 1s 0.0767 -0.0374 0.0066 0.0361 -0.0620 -0.0414 -0.0491 -0.0306 -0.0039 0.0111 62 H23 1s 0.0376 -0.0567 -0.1550 -0.0447 0.0210 0.1315 -0.0948 0.1007 -0.0439 0.0383 63 O1 1s 0.2042 0.3482 -0.0971 0.0549 0.2649 -0.2629 -0.0438 0.1040 0.0503 0.0183 64 O1 1s 0.3343 0.4603 -0.1379 0.0893 0.3081 -0.2556 -0.0892 0.1002 0.0427 0.0794 65 O1 2px -0.0192 0.1026 -0.0439 0.0332 0.0899 -0.1009 -0.0498 0.0284 0.0160 -0.0022 66 O1 2px 0.0645 -0.3647 0.1202 -0.1166 -0.2714 0.1499 0.1671 -0.0570 -0.0513 -0.0531 67 O1 2px 0.1226 -0.1225 0.0645 -0.0831 -0.0686 -0.0217 0.0934 -0.0148 -0.0502 0.0248 68 O1 2pz 0.0262 -0.0486 -0.0986 0.0861 0.0593 0.0242 -0.0051 -0.0280 0.0079 -0.0416 69 O1 2pz -0.0646 0.1440 0.1692 -0.1558 -0.1639 -0.0490 0.0069 0.1373 0.0317 0.0612 70 O1 2pz 0.0283 -0.0574 -0.0674 0.2182 0.0980 -0.1125 0.0794 0.1485 0.0670 -0.0204 71 O1 3d0 0.3200 0.1249 0.0157 0.0727 0.0268 -0.1245 0.0759 -0.0312 0.0505 -0.0374 72 O1 3d1+ -0.0327 -0.2706 -0.1171 0.4889 0.1953 0.0355 0.1206 0.0981 0.0667 -0.0267 73 O1 3d2+ -0.0536 0.1715 -0.0811 -0.0137 0.1870 -0.2179 -0.0567 0.1182 0.0237 -0.0414 74 O23 1s -0.2104 -0.2897 -0.1150 0.0771 -0.3103 -0.4911 -0.0881 -0.1157 -0.0677 0.0033 75 O23 1s -0.3437 -0.3659 -0.2093 0.0922 -0.3563 -0.4775 -0.1736 -0.1179 -0.1033 0.1261 76 O23 2px 0.1372 0.0907 0.0120 -0.0519 0.1180 0.0887 0.0550 0.0733 0.0281 0.0146 77 O23 2px -0.2677 -0.2469 -0.0489 0.1355 -0.2968 -0.1169 -0.1809 -0.1677 -0.0745 0.0215 78 O23 2px 0.4720 0.0197 -0.0441 0.1043 -0.0101 0.0127 -0.0844 -0.0027 0.0196 -0.0244 79 O23 2py -0.0967 0.0549 0.0660 -0.0279 0.0650 0.1788 0.0743 -0.0072 0.0033 0.0036 80 O23 2py 0.2120 -0.2301 -0.2145 0.0447 -0.2032 -0.2700 -0.2567 0.0249 -0.0598 0.0878 81 O23 2py -0.1563 -0.1283 -0.1540 0.0149 -0.0968 0.0420 -0.1601 -0.0005 -0.0520 -0.0523 82 O23 2pz -0.0236 0.0299 -0.2328 0.0891 -0.0865 0.0603 -0.0198 0.0294 0.0179 -0.0882 83 O23 2pz 0.0610 -0.0924 0.3917 -0.1651 0.2207 -0.1263 0.0354 -0.1368 -0.0759 0.1095 84 O23 2pz -0.0821 0.1322 -0.4338 -0.0833 -0.1070 -0.0825 -0.0251 -0.1560 -0.0634 -0.1875 85 O23 3d2- -0.4296 -0.1812 0.0017 0.1379 -0.2124 -0.3183 -0.1254 -0.1421 -0.0452 -0.1075 86 O23 3d1- -0.1919 -0.0829 0.5859 -0.0840 0.2042 -0.0195 -0.2222 -0.0020 -0.0335 0.0700 87 O23 3d0 -0.3289 -0.1239 -0.0473 -0.0339 -0.0449 -0.2593 0.1580 0.0298 -0.0278 -0.0893 88 O23 3d1+ 0.2485 -0.3020 0.4799 0.2250 0.1513 0.0126 -0.1386 0.2037 0.1515 0.0676 89 O23 3d2+ -0.8340 0.0523 0.0308 -0.0272 0.0885 0.1854 0.0866 -0.0197 -0.0896 0.0444 90 N12 1s -0.0016 -0.0267 0.0187 0.0170 -0.0090 -0.0068 0.0140 -0.0043 0.0012 0.0042 91 N12 2px -0.0226 0.0619 -0.0425 -0.0461 0.0287 0.0221 -0.0428 0.0020 -0.0030 -0.0221 92 N12 2px -0.0727 -0.0506 -0.0256 -0.0138 -0.0273 0.1008 -0.1190 -0.0056 0.0122 -0.0717 93 N12 2py 0.0271 0.0985 -0.0620 -0.0612 0.0309 0.0428 -0.0774 0.0101 0.0054 -0.0376 94 N12 2py 0.0385 0.0458 -0.0669 -0.0200 0.0336 0.2220 -0.2604 -0.0061 0.0096 -0.1594 95 N12 2pz -0.0018 0.0827 -0.0458 -0.0484 0.0284 0.0583 -0.0983 0.0097 0.0065 -0.0386 96 N12 2pz -0.0263 -0.0233 -0.0533 0.0197 0.0067 0.1552 -0.2718 -0.0119 0.0119 -0.0857 97 N3 1s -0.0039 0.0228 -0.0033 -0.0144 0.0053 -0.0103 0.0143 0.0033 -0.0016 0.0044 98 N3 2px 0.0021 0.0391 -0.0130 -0.0367 0.0151 -0.0077 0.0107 -0.0009 -0.0073 0.0051 99 N3 2px 0.0342 -0.0084 -0.0043 -0.0436 0.0154 -0.0694 0.0672 -0.0263 -0.0292 0.0548 100 N3 2pz 0.0077 -0.1287 0.0364 0.0878 -0.0380 0.0598 -0.0786 -0.0051 0.0119 -0.0326 101 N3 2pz -0.0277 0.0254 0.0067 0.0529 -0.0181 0.0759 -0.1156 0.0229 0.0239 -0.0397 102 N45 1s -0.0059 -0.0031 -0.0026 -0.0119 -0.0198 0.0198 0.0018 -0.0067 -0.0012 -0.0078 103 N45 2px -0.0363 0.0151 0.0208 0.0292 0.0573 -0.0248 0.0066 0.0403 0.0113 0.0150 104 N45 2px -0.1652 -0.0313 0.0561 -0.0350 -0.0406 0.1441 0.0531 -0.0285 -0.0314 0.0350 105 N45 2py 0.0551 0.0169 0.0340 0.0443 0.0799 -0.0424 0.0098 0.0394 0.0142 0.0234 106 N45 2py 0.0919 0.0154 0.1105 -0.0330 0.0717 0.2009 0.1281 0.0887 0.0292 0.0957 107 N45 2pz -0.0024 -0.0188 -0.0125 -0.0372 -0.0643 0.0114 -0.0204 -0.0259 -0.0079 -0.0223 108 N45 2pz 0.0987 -0.0161 -0.0484 0.0038 -0.0158 -0.1661 -0.1310 -0.0533 -0.0071 -0.0852 109 N6 1s 0.0117 0.0048 0.0014 0.0073 0.0196 0.0075 0.0002 0.0063 0.0027 -0.0032 110 N6 2px 0.0449 0.0275 0.0083 0.0562 0.0952 0.0201 -0.0061 0.0520 0.0226 -0.0055 111 N6 2px -0.0480 -0.0055 -0.0329 0.0603 0.0318 -0.1233 -0.0579 0.0801 0.0354 -0.0319 112 N6 2pz 0.0139 0.0220 0.0091 0.0318 0.0641 0.0028 -0.0095 0.0251 0.0124 -0.0074 113 N6 2pz -0.1196 -0.0004 -0.0050 0.0410 0.0023 -0.0580 -0.0744 0.0555 0.0317 -0.0418 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2705 -0.0672 -0.0855 -0.1072 0.0051 0.0052 0.0273 0.0040 -0.1318 0.0682 2 FE1 1s -1.2047 -0.2971 -0.3779 -0.4846 0.0345 0.0300 0.1655 0.0205 -0.7218 0.3706 3 FE1 1s 1.2041 0.2848 0.3604 0.4963 -0.0874 -0.0587 -0.3608 -0.0234 1.0593 -0.5109 4 FE1 1s -0.7239 -0.1683 -0.2486 -0.5355 0.2228 0.1506 1.5375 0.1992 -1.5394 0.9952 5 FE1 1s 0.0890 0.5354 0.8789 -2.0509 1.2650 0.4617 2.3460 -0.5335 -2.3008 0.3883 6 FE1 1s -0.0058 0.0176 0.0566 -0.1747 -0.0404 -0.0200 0.0356 -0.0038 -0.0013 0.0833 7 FE1 2px 0.0020 -0.0194 0.0089 -0.0004 -0.0089 0.0064 0.0027 -0.0062 -0.0024 -0.0032 8 FE1 2px 0.0237 -0.2357 0.1076 -0.0064 -0.1131 0.0818 0.0631 -0.1050 -0.0677 -0.0906 9 FE1 2px -0.0357 0.3308 -0.1519 0.0081 0.2415 -0.1484 -0.1286 0.1877 0.1449 0.1657 10 FE1 2px 0.0660 -0.4361 0.1988 0.0048 -1.4229 0.3405 0.6166 0.0440 -0.9075 -0.5150 11 FE1 2px -0.0105 0.0206 -0.0057 0.0025 0.1146 0.1446 0.0626 -0.1428 -0.1035 -0.1970 12 FE1 2pz -0.0041 -0.0079 -0.0194 0.0043 -0.0005 -0.0002 0.0004 0.0008 0.0057 -0.0019 13 FE1 2pz -0.0578 -0.0981 -0.2415 0.0551 -0.0057 -0.0030 -0.0013 0.0192 0.1003 -0.0211 14 FE1 2pz 0.0712 0.1431 0.3506 -0.0969 0.0258 0.0124 0.0414 -0.0362 -0.2598 0.0693 15 FE1 2pz -0.0010 -0.3294 -0.7330 0.7207 -0.4007 -0.2034 -1.5730 0.0649 1.9964 -0.9498 16 FE1 2pz 0.0207 -0.1013 -0.2001 0.6805 -0.1067 -0.0353 -0.3331 0.1122 0.4307 -0.2745 17 FE1 3d0 -0.0017 -0.0242 -0.0450 0.0336 -0.0511 -0.0211 -0.1067 0.0045 0.0940 -0.0198 18 FE1 3d0 -0.0071 0.0890 0.1627 -0.1836 0.1978 0.0868 0.5007 -0.0165 -0.4489 0.1521 19 FE1 3d0 0.0284 0.0306 0.2172 -0.0012 -0.4383 -0.1517 -0.5729 0.0119 0.2557 0.1129 20 FE1 3d1+ 0.0055 -0.0252 0.0040 0.0017 -0.1931 -0.0263 0.0476 0.0169 -0.0558 -0.0382 21 FE1 3d1+ -0.0230 0.0698 -0.0181 -0.0074 0.8013 0.1418 -0.2310 -0.2133 0.2938 0.1180 22 FE1 3d1+ -0.0465 0.0026 -0.0732 -0.0250 -0.2390 -0.2127 -0.0605 0.0389 0.1785 -0.1534 23 FE1 3d2+ -0.0008 -0.0416 0.0138 -0.0056 0.1559 0.0165 -0.0166 0.0114 0.0000 -0.0499 24 FE1 3d2+ 0.0114 0.1087 -0.0289 0.0208 -0.6361 -0.1048 0.0969 0.0334 -0.0536 0.2055 25 FE1 3d2+ -0.0560 -0.0911 -0.0145 -0.0464 0.7734 0.8139 0.1139 -0.0607 -0.3883 -0.9673 26 FE1 4f0 -0.0471 -0.0336 -0.0866 0.1146 0.0214 0.0081 0.0293 0.0033 -0.0041 -0.0325 27 FE1 4f1+ 0.0102 -0.0598 0.0372 0.0051 -0.0757 -0.0170 0.0170 0.0714 -0.0273 0.0345 28 FE1 4f2+ 0.1041 -0.7754 0.3288 -0.0201 0.1411 -0.0151 -0.0314 -0.0403 0.0584 0.0294 29 FE1 4f3+ 0.7072 -0.1291 -0.5470 0.0419 0.0348 0.0129 0.0434 -0.0044 -0.0809 0.0164 30 FE2 1s -0.0189 -0.0562 -0.1392 -0.3995 -0.0291 -0.0139 -0.1528 -0.0018 0.0981 -0.1218 31 FE2 1s -0.0769 -0.2453 -0.6077 -1.7612 -0.1397 -0.0689 -0.7879 -0.0067 0.5424 -0.6654 32 FE2 1s 0.0479 0.2291 0.5710 1.6762 0.1636 0.0841 0.9602 -0.0064 -0.8413 0.9533 33 FE2 1s 0.1274 -0.1067 -0.3539 -0.8836 -0.0648 -0.0579 -0.9844 0.1291 1.8237 -1.7861 34 FE2 1s -0.0121 -0.4440 -0.6894 2.5640 -1.1049 -0.4048 -1.9605 0.3858 2.1594 -0.4452 35 FE2 1s 0.0021 -0.0278 -0.0775 0.1009 -0.0004 0.0043 -0.1305 0.0139 0.0113 -0.0201 36 FE2 2px 0.0028 -0.0136 0.0061 -0.0005 0.0101 -0.0129 -0.0015 -0.0022 0.0026 0.0018 37 FE2 2px 0.0346 -0.1674 0.0761 -0.0063 0.1325 -0.2267 -0.0186 -0.0456 0.0310 0.0260 38 FE2 2px -0.0443 0.2149 -0.0972 0.0091 -0.2239 0.4175 0.0388 0.0410 -0.0653 -0.0768 39 FE2 2px 0.0320 -0.0707 0.0311 -0.0104 0.4735 -1.7445 -0.2378 0.8441 0.3328 0.7296 40 FE2 2px 0.0021 0.0223 -0.0083 0.0066 0.0058 -0.0378 -0.0755 -0.1202 0.0837 0.0647 41 FE2 2pz -0.0064 -0.0057 -0.0077 0.0438 -0.0019 -0.0008 -0.0072 -0.0002 0.0028 -0.0034 42 FE2 2pz -0.0789 -0.0691 -0.0944 0.5424 -0.0215 -0.0093 -0.1337 -0.0038 0.0441 -0.0664 43 FE2 2pz 0.0978 0.0934 0.1265 -0.7699 0.0450 0.0206 0.2640 0.0022 -0.1515 0.1780 44 FE2 2pz 0.0546 -0.1994 -0.3668 1.7567 -0.2322 -0.1345 -0.9687 0.1406 2.1105 -1.5234 45 FE2 2pz 0.0067 -0.1245 -0.2349 0.3963 -0.3122 -0.1113 -0.6549 0.0926 0.4915 0.0061 46 FE2 3d0 -0.0046 0.0256 0.0522 -0.0861 0.0114 0.0066 0.0072 -0.0119 -0.1181 0.0660 47 FE2 3d0 0.0274 -0.0876 -0.1864 0.2673 -0.0595 -0.0315 -0.0691 0.0542 0.5682 -0.2957 48 FE2 3d0 -0.0074 0.0395 0.0748 0.2874 0.0969 0.0167 -0.2948 -0.1464 -0.5086 -0.1470 49 FE2 3d1+ -0.0014 -0.0049 0.0014 -0.0020 -0.0293 0.2509 -0.0163 -0.0485 0.0206 0.0112 50 FE2 3d1+ 0.0032 0.0392 -0.0141 0.0090 0.0726 -0.9881 0.0617 0.3507 -0.0938 0.0220 51 FE2 3d1+ -0.0384 0.0542 -0.0675 -0.0251 0.1707 0.4221 -0.2188 0.3897 0.3677 0.6712 52 FE2 3d2+ 0.0099 -0.0436 0.0200 -0.0018 -0.0461 0.1209 -0.0093 0.0160 0.0062 -0.0263 53 FE2 3d2+ -0.0286 0.1304 -0.0625 0.0056 0.1290 -0.5042 0.0402 0.0340 -0.0361 0.1332 54 FE2 3d2+ 0.0341 -0.0251 0.0482 0.0158 0.1800 0.2452 -0.2170 0.3793 0.1769 -0.1809 55 FE2 4f0 -0.3839 -0.3268 -0.5802 0.1770 -0.0215 -0.0080 -0.0406 -0.0038 0.0008 0.0138 56 FE2 4f1+ 0.0039 0.0939 -0.0359 -0.0023 0.0049 -0.0696 -0.0022 0.0865 -0.0024 0.0437 57 FE2 4f2+ -0.0699 0.2615 -0.1155 0.0103 0.0381 -0.1016 -0.0073 0.0825 -0.0002 0.0201 58 FE2 4f3+ -0.3258 -0.0567 -0.0013 0.0558 -0.0073 -0.0041 -0.0155 0.0024 0.0486 -0.0420 59 H1 1s 0.0003 -0.0251 0.0086 -0.0100 0.0463 -0.0174 -0.4996 -0.8249 -0.2337 0.4409 60 H1 1s 0.0099 0.0860 -0.0543 -0.0273 -0.1677 -0.2818 -0.2005 -0.8012 -0.0353 -0.8608 61 H23 1s -0.0039 0.0211 -0.0159 -0.0124 -0.0989 -0.0185 -1.0312 0.6646 -0.8698 -0.4548 62 H23 1s 0.0885 -0.0772 0.0374 -0.0741 0.0713 0.2161 -0.6990 0.6856 0.0370 1.2120 63 O1 1s 0.0046 -0.0866 0.0322 -0.0339 0.3230 0.5938 -0.0925 -0.0237 0.3818 0.2885 64 O1 1s 0.0457 -0.0302 -0.0085 -0.0555 0.5005 0.9150 -0.2159 -0.0518 0.7516 0.6643 65 O1 2px -0.0102 -0.0305 -0.0089 -0.0280 -0.0102 0.0255 -0.1644 -0.3705 -0.0072 -0.1094 66 O1 2px -0.0129 0.0368 0.0465 0.0939 -0.2204 -0.3108 0.7658 1.4689 -0.0339 0.1926 67 O1 2px 0.0259 0.0455 0.0280 0.1124 -0.3703 -0.2768 0.0132 0.3824 0.1191 0.3195 68 O1 2pz -0.0136 -0.0484 -0.0429 0.0589 -0.1145 0.1757 0.0869 -0.1239 -0.2395 -0.0119 69 O1 2pz 0.0619 0.1363 0.0281 -0.0967 0.5428 -0.6983 -0.4521 0.3865 0.9590 0.0023 70 O1 2pz 0.0367 -0.0172 0.0213 0.2873 -0.0960 -0.6520 -0.6488 0.0443 0.5372 0.3164 71 O1 3d0 -0.0065 0.0099 0.0472 0.0693 0.0489 0.0663 -0.1605 -0.3538 -0.0556 0.1027 72 O1 3d1+ 0.0356 -0.0509 -0.1090 -0.0206 -0.3975 0.3194 0.1635 -0.0207 -0.1977 0.0671 73 O1 3d2+ -0.0501 -0.1197 0.0128 -0.0804 0.1423 0.2365 0.2470 0.4673 0.1638 -0.0666 74 O23 1s 0.0129 0.0466 -0.0198 -0.0378 -0.5768 -0.6755 0.4311 0.0811 0.0740 0.1613 75 O23 1s 0.1420 -0.0200 -0.0122 -0.0766 -0.9424 -1.0633 0.7260 0.1646 0.1097 0.1933 76 O23 2px 0.0293 -0.0851 0.0592 0.0164 -0.0877 -0.1010 0.2128 -0.0752 0.1169 0.1099 77 O23 2px -0.0138 0.1894 -0.1441 -0.0637 0.1113 0.1547 -0.7801 0.3410 -0.4469 -0.2500 78 O23 2px -0.0214 0.0280 -0.0646 -0.1326 0.2345 0.4078 -0.0777 0.3718 0.0878 0.0568 79 O23 2py 0.0053 0.0451 0.0102 0.0494 0.1154 0.1284 0.2741 -0.3296 0.1175 -0.3745 80 O23 2py 0.0959 -0.1255 -0.0233 -0.1473 -0.6026 -0.6028 -1.0903 1.2650 -0.6179 1.1717 81 O23 2py -0.0085 0.0042 -0.0687 -0.1713 -0.4649 -0.5224 0.0325 0.0925 -0.1197 0.6234 82 O23 2pz -0.0492 -0.0244 -0.1320 0.1156 0.1885 -0.1367 0.0022 0.0911 -0.2334 0.1941 83 O23 2pz 0.2038 -0.0264 0.2273 -0.1788 -0.8283 0.5513 -0.1889 -0.2863 0.9022 -0.8847 84 O23 2pz -0.0773 -0.1265 -0.0858 0.4908 -0.7315 0.3707 -0.7720 0.1515 0.4176 -0.4096 85 O23 3d2- -0.1477 0.1897 -0.1656 -0.1180 -0.0416 -0.0982 0.5413 -0.3875 0.3739 0.1263 86 O23 3d1- -0.0152 0.0212 0.2240 0.0536 -0.5158 0.3255 -0.1155 -0.0325 0.1605 -0.2411 87 O23 3d0 -0.0123 0.0355 0.0971 0.1438 -0.0360 -0.0675 -0.2812 0.2832 -0.3529 -0.1351 88 O23 3d1+ -0.0280 0.1192 0.0672 0.0230 -0.0088 0.0137 -0.1130 0.0158 0.1407 -0.1069 89 O23 3d2+ 0.0322 0.2075 -0.0374 0.0740 0.1187 0.2459 -0.3694 0.1055 -0.1146 -0.0686 90 N12 1s -0.0040 0.0133 0.0040 -0.0081 0.0232 0.0189 0.0164 -0.0002 -0.0016 -0.0119 91 N12 2px -0.0210 -0.0468 -0.0166 0.0048 -0.0420 0.0254 0.1443 -0.0060 -0.2541 -0.2171 92 N12 2px -0.0664 0.0008 -0.0770 0.0339 -0.0520 -0.1215 -0.1288 0.0513 0.1459 0.1345 93 N12 2py -0.0387 -0.0622 -0.0390 0.0093 -0.0377 -0.0351 0.1039 -0.0061 -0.0832 0.1987 94 N12 2py -0.1484 -0.1368 -0.1258 0.0244 -0.0602 0.1368 -0.1235 0.0454 0.0881 -0.2433 95 N12 2pz -0.0328 -0.0492 -0.0387 0.0079 -0.0543 -0.0338 -0.1913 -0.0459 0.2220 -0.0816 96 N12 2pz -0.1122 -0.0880 -0.1235 -0.0380 -0.0202 0.0730 0.0683 0.0354 -0.0065 0.0894 97 N3 1s 0.0017 -0.0053 0.0109 -0.0041 -0.0059 -0.0113 0.0248 -0.0076 -0.0138 -0.0034 98 N3 2px 0.0106 -0.0203 0.0237 -0.0026 -0.1363 -0.0630 -0.0651 0.0716 0.0982 0.1513 99 N3 2px 0.0503 0.0043 0.0646 -0.0365 0.0594 0.0945 0.0744 0.0488 -0.1374 0.0238 100 N3 2pz -0.0420 0.0313 -0.0671 0.0070 0.0826 0.0336 -0.0535 0.0610 0.0153 0.0398 101 N3 2pz -0.0775 -0.0075 -0.0765 -0.0326 0.0712 -0.0661 0.0966 -0.0156 -0.0112 0.0514 102 N45 1s -0.0007 0.0035 -0.0088 -0.0156 0.0112 0.0143 -0.0064 0.0074 0.0106 -0.0170 103 N45 2px 0.0045 -0.0133 0.0110 -0.0311 0.0051 -0.1008 -0.0128 0.1129 0.0739 -0.0540 104 N45 2px -0.0108 0.0405 -0.0167 -0.3235 -0.0193 0.1845 -0.0237 0.0157 -0.0589 0.2146 105 N45 2py 0.0068 -0.0218 0.0180 -0.0550 -0.0132 -0.0358 0.0228 -0.0688 0.0691 -0.0258 106 N45 2py 0.0248 -0.0043 0.0464 -0.5435 0.1139 -0.0731 -0.0495 0.1111 -0.2508 -0.0493 107 N45 2pz -0.0061 0.0156 -0.0106 0.0620 0.0051 0.0243 -0.0115 0.1115 0.1826 -0.0327 108 N45 2pz -0.0184 0.0235 0.0881 0.5324 -0.1073 0.0139 -0.0320 -0.1253 -0.2736 -0.0865 109 N6 1s 0.0019 -0.0070 -0.0006 -0.0059 -0.0131 -0.0111 0.0036 -0.0064 0.0051 0.0059 110 N6 2px 0.0048 -0.0317 0.0085 0.0321 -0.0070 -0.0705 0.0117 -0.0142 -0.0620 0.0949 111 N6 2px 0.0044 -0.0270 0.0091 0.3150 -0.0006 -0.0153 -0.0543 0.1851 0.2002 0.0729 112 N6 2pz 0.0025 -0.0199 0.0058 0.0306 -0.0054 -0.0265 0.0199 -0.0953 0.0557 -0.1682 113 N6 2pz -0.0191 0.0034 0.0316 0.2393 0.1358 -0.0236 -0.0612 0.0547 -0.0624 0.0290 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0091 0.0489 0.0497 -0.1643 0.0264 -0.0284 -0.0251 0.0582 -0.1336 -0.0349 2 FE1 1s 0.0475 0.2733 0.2859 -0.9097 0.1516 -0.1742 -0.1476 0.3510 -0.8186 -0.2164 3 FE1 1s -0.0535 -0.4063 -0.4836 1.2201 -0.2235 0.3214 0.2149 -0.5439 1.2386 0.3612 4 FE1 1s -0.1491 1.0652 1.2175 -3.0834 0.7101 -1.0820 -0.8485 1.6544 -4.6621 -0.7512 5 FE1 1s 1.0645 -0.5239 0.0434 -2.2497 -1.8162 -0.4889 1.5784 -1.1764 0.0500 0.8245 6 FE1 1s 0.1113 -0.0585 -0.0957 -0.5044 -0.0734 -0.1728 0.0549 0.0378 -0.0435 -0.0081 7 FE1 2px 0.0005 0.0010 -0.0003 0.0000 0.0012 0.0003 -0.0034 -0.0005 0.0008 -0.0056 8 FE1 2px 0.0050 -0.0411 0.0382 0.0025 -0.0250 0.0358 -0.0299 0.0099 0.0018 0.1387 9 FE1 2px 0.0378 0.0736 -0.0432 -0.0061 0.0474 -0.0723 0.0616 0.0027 -0.0039 -0.2713 10 FE1 2px -1.1433 -0.2089 -0.5492 0.0364 0.1481 0.2539 0.2578 -0.3494 -0.0184 1.1951 11 FE1 2px 0.0998 -0.1440 0.1636 0.0260 -0.0392 0.0939 0.2593 0.0394 -0.0510 0.5692 12 FE1 2pz -0.0015 -0.0003 -0.0003 0.0031 -0.0002 0.0010 0.0007 0.0001 -0.0035 -0.0011 13 FE1 2pz -0.0340 0.0066 -0.0084 0.1189 0.0313 -0.0313 -0.0191 -0.0219 0.0177 0.0285 14 FE1 2pz 0.0717 0.0073 0.0488 -0.2584 -0.0507 0.0151 0.0309 0.0648 -0.0650 -0.0791 15 FE1 2pz -0.5868 -0.2904 -0.6196 1.8339 -0.0421 0.9376 0.0934 -0.7179 1.2244 0.6614 16 FE1 2pz -0.5205 0.3363 0.3412 0.7714 0.4104 0.5146 -0.3507 0.2432 -0.1766 -0.1044 17 FE1 3d0 0.0018 -0.0267 -0.0583 0.0110 0.0028 0.0117 -0.0050 0.0015 -0.0004 0.0030 18 FE1 3d0 0.0595 0.0803 0.1901 -0.1190 -0.0013 -0.0792 0.0090 0.0072 -0.0171 -0.0145 19 FE1 3d0 0.2999 -0.1702 -0.2615 -0.8190 -0.0514 -0.6530 0.0114 0.3534 -0.1582 -0.4510 20 FE1 3d1+ -0.0727 -0.0447 -0.0267 0.0033 -0.0791 -0.0023 0.0459 -0.0296 -0.0189 -0.0370 21 FE1 3d1+ 0.4527 0.2055 0.1674 -0.0217 0.2998 0.0051 -0.3079 0.1429 0.0809 0.2073 22 FE1 3d1+ 0.3749 -0.2509 0.1189 -0.0097 -1.0965 -0.2417 0.2931 0.5029 -0.1178 -0.6533 23 FE1 3d2+ -0.0031 -0.0109 -0.0437 -0.0084 -0.0378 -0.0143 -0.0515 0.0028 -0.0030 0.0239 24 FE1 3d2+ -0.1056 0.0147 0.1213 0.0402 0.1679 0.0577 0.2654 -0.0361 0.0098 -0.1393 25 FE1 3d2+ -0.3878 -0.3061 -0.6016 -0.1259 -0.8061 -0.0774 -0.3774 0.0728 -0.0722 0.2067 26 FE1 4f0 -0.0557 0.0458 0.0743 0.0363 0.0105 0.0179 -0.0078 0.0160 -0.0425 -0.0149 27 FE1 4f1+ -0.0711 -0.0079 -0.0141 0.0041 0.0186 0.0103 0.0097 -0.0156 0.0043 0.0194 28 FE1 4f2+ 0.1010 0.0422 0.0473 0.0029 -0.0079 -0.0029 0.0005 0.0033 -0.0037 0.0098 29 FE1 4f3+ -0.0004 0.0209 0.0438 -0.0042 0.0036 -0.0122 0.0013 0.0129 -0.0059 -0.0200 30 FE2 1s -0.1305 0.0611 0.0929 0.1602 0.0147 0.0788 -0.0132 0.0124 -0.1122 -0.0057 31 FE2 1s -0.7175 0.3406 0.5173 0.8902 0.0813 0.4329 -0.0762 0.0749 -0.6902 -0.0342 32 FE2 1s 1.0400 -0.5095 -0.7683 -1.2362 -0.1052 -0.5225 0.1081 -0.1121 1.0185 0.0454 33 FE2 1s -2.1831 1.1215 1.6145 2.9386 0.5785 1.1503 -0.5792 0.5369 -3.5655 0.0420 34 FE2 1s -0.5882 0.0490 -0.3542 2.4671 1.1698 0.0947 -0.8681 0.3781 3.1775 -0.7356 35 FE2 1s -0.0605 0.0240 -0.0044 0.4982 0.1082 0.1696 -0.0952 -0.0510 0.0515 0.0252 36 FE2 2px 0.0033 -0.0001 0.0025 0.0000 -0.0022 0.0000 -0.0023 -0.0026 -0.0008 0.0071 37 FE2 2px 0.0210 -0.0275 0.0213 0.0010 -0.0373 -0.0135 -0.0661 0.0870 0.0158 -0.1320 38 FE2 2px -0.0417 0.0688 -0.0668 -0.0047 0.0959 0.0239 0.1344 -0.1582 -0.0267 0.2565 39 FE2 2px 0.0593 -0.5623 0.5433 0.0483 -0.4926 -0.1369 -0.1176 0.5567 0.0452 -1.2105 40 FE2 2px -0.0061 0.0435 -0.1233 0.0013 0.1689 -0.0889 0.0316 0.4094 0.1096 -0.7085 41 FE2 2pz -0.0033 0.0013 0.0019 0.0032 -0.0001 -0.0004 0.0002 -0.0007 0.0018 0.0001 42 FE2 2pz -0.0647 0.0244 0.0335 0.1094 0.0024 0.0889 -0.0005 -0.0001 -0.0043 -0.0046 43 FE2 2pz 0.1820 -0.0798 -0.1120 -0.2557 -0.0049 -0.1503 0.0037 -0.0006 0.0318 0.0114 44 FE2 2pz -1.6390 0.6968 0.9134 2.1199 0.1918 0.4259 -0.1897 -0.0666 -0.5221 0.1993 45 FE2 2pz -0.0047 -0.1101 -0.3420 1.1484 0.3454 -0.0529 -0.2823 -0.0720 0.8329 -0.0430 46 FE2 3d0 0.0735 -0.0402 -0.0485 0.0158 0.0096 0.0148 -0.0022 0.0063 -0.0158 -0.0060 47 FE2 3d0 -0.3117 0.1464 0.1626 0.0219 -0.0336 -0.0391 -0.0012 -0.0469 0.0519 0.0499 48 FE2 3d0 -0.0266 -0.1429 0.0503 1.7024 0.1333 0.2703 0.0985 -0.0327 0.1104 0.1075 49 FE2 3d1+ 0.0195 0.0403 -0.0205 0.0076 -0.0429 -0.0040 -0.0196 0.0347 0.0053 -0.0329 50 FE2 3d1+ -0.1446 -0.2008 0.0842 -0.0187 0.1573 0.0140 0.1846 -0.1433 -0.0387 0.1872 51 FE2 3d1+ 0.0947 -0.0057 0.1644 0.1177 -1.4450 -0.1238 -0.4213 0.0772 -0.1050 -0.9398 52 FE2 3d2+ 0.0330 -0.0592 0.0563 -0.0157 0.0603 0.0032 -0.0364 -0.0141 0.0094 -0.0144 53 FE2 3d2+ -0.1674 0.1865 -0.2025 0.0641 -0.2489 -0.0126 0.1910 0.0146 -0.0522 0.0671 54 FE2 3d2+ 0.5162 -0.8321 0.8390 -0.1695 0.7833 0.0340 -0.4918 0.3554 0.1727 0.0814 55 FE2 4f0 0.0319 -0.0358 -0.0531 0.0526 0.0041 0.0113 0.0019 -0.0136 0.0389 0.0104 56 FE2 4f1+ -0.0338 -0.0194 0.0064 0.0074 -0.0377 0.0005 0.0105 0.0018 -0.0031 -0.0046 57 FE2 4f2+ -0.0108 -0.0664 0.0420 -0.0009 -0.0225 0.0005 -0.0063 0.0013 -0.0043 0.0038 58 FE2 4f3+ -0.0459 0.0274 0.0398 0.0069 -0.0072 -0.0070 0.0050 -0.0008 0.0050 -0.0019 59 H1 1s -0.4677 -0.2629 0.3600 -0.1185 -0.1896 -0.2483 -0.2240 -0.1041 0.1504 0.1708 60 H1 1s 1.5275 0.3349 -0.4869 -0.4068 -0.2499 1.2371 -0.3814 0.0544 0.8167 -0.2148 61 H23 1s 0.2202 0.6403 0.1523 -0.1764 0.0032 -0.5747 0.2822 -0.1317 0.2873 -0.0079 62 H23 1s -0.5740 -1.3233 -1.1732 -0.7982 -0.2169 2.3381 0.9538 -0.6726 1.3466 0.2401 63 O1 1s 0.4046 -0.0723 -0.4455 0.1758 0.4340 -0.4015 0.3710 0.1116 0.0040 0.1545 64 O1 1s 0.6946 -0.1362 -0.8692 0.3087 0.8871 -0.8169 0.9153 0.1705 0.0269 0.3811 65 O1 2px 0.3832 0.0606 -0.0980 -0.1306 -0.0674 0.2445 -0.1758 0.0085 0.1396 0.0347 66 O1 2px -1.3511 -0.0101 0.4174 0.4965 0.2209 -0.7728 0.6425 0.0276 -0.8261 -0.2333 67 O1 2px -0.4134 0.5096 0.1752 0.1376 0.2579 -0.0856 0.0830 0.0884 -1.4298 0.0411 68 O1 2pz -0.1072 0.0612 -0.1941 0.1086 0.1356 0.0210 0.0002 0.0160 0.0587 -0.2457 69 O1 2pz 0.3119 -0.1554 0.6175 -0.0996 -0.4265 -0.0269 -0.0483 -0.0245 -0.1487 0.6866 70 O1 2pz -0.1096 0.0939 -0.1814 0.4109 1.4235 -0.0735 -0.3675 0.5818 0.7479 -2.4781 71 O1 3d0 -0.0269 0.0499 0.1098 -0.0384 -0.0645 -0.0453 -0.0701 -0.0871 0.1044 0.0021 72 O1 3d1+ 0.0557 -0.0464 -0.0005 -0.2211 -0.0305 -0.0487 0.0447 -0.0121 -0.0508 0.0931 73 O1 3d2+ 0.2075 0.0812 -0.2039 0.0790 0.0657 0.0138 0.0488 -0.0361 0.0714 -0.0156 74 O23 1s 0.3571 -0.6775 -0.6331 0.3951 -0.2038 -0.5342 -0.5465 -0.0988 0.0136 0.1686 75 O23 1s 0.7350 -1.2754 -1.2175 0.6909 -0.4752 -1.0430 -1.2558 -0.2595 0.1216 0.3835 76 O23 2px 0.0147 0.4371 0.1404 0.1640 -0.1630 -0.1872 -0.2509 -0.2970 -0.1511 -0.0248 77 O23 2px 0.1357 -1.2284 -0.6621 -0.5486 0.3531 0.6317 0.8555 0.6747 0.8166 0.1915 78 O23 2px 0.4205 0.1579 -0.3940 -0.2022 -0.4623 0.0132 -0.2917 -1.7202 1.1212 0.4681 79 O23 2py 0.1117 0.1039 0.3378 0.1776 0.1255 -0.4134 -0.1579 0.3472 -0.1609 -0.0391 80 O23 2py -0.2302 -0.5608 -1.4027 -0.6489 -0.4894 1.3404 0.7248 -1.3544 1.0971 0.2544 81 O23 2py 0.1275 -0.2833 -0.5537 -0.0373 -0.2303 0.1105 1.0769 -0.2679 2.3458 0.1277 82 O23 2pz 0.2783 -0.1386 0.1874 0.2360 -0.0266 0.0610 -0.0317 0.0413 0.0171 0.1373 83 O23 2pz -1.0732 0.3946 -0.5551 -0.2481 0.0815 -0.0119 0.1680 -0.2853 -0.0190 -0.2501 84 O23 2pz 0.0871 -0.2529 -0.0281 0.9862 -0.5674 0.1774 -0.2695 0.1725 0.4987 1.2002 85 O23 3d2- 0.1081 -0.2245 -0.1465 0.1055 0.0122 0.0386 0.0069 0.0039 0.1193 0.0459 86 O23 3d1- -0.1809 -0.0232 0.0920 0.3961 0.0560 0.1648 0.0505 -0.0906 0.0605 0.1470 87 O23 3d0 -0.0481 0.0708 0.0979 -0.0733 -0.0481 -0.1031 0.1541 -0.0006 0.2172 -0.0101 88 O23 3d1+ -0.0951 0.0120 0.0066 0.2333 -0.1314 0.0641 0.0091 -0.0403 0.0131 0.0161 89 O23 3d2+ 0.1205 0.3240 0.0644 -0.0655 0.0848 -0.0420 0.0807 0.0065 -0.0712 0.0081 90 N12 1s 0.0104 -0.0054 0.0042 -0.0189 -0.0124 -0.0025 0.0103 -0.0067 0.0418 -0.0239 91 N12 2px -0.2722 -0.0343 -0.1238 -0.0107 -0.1385 0.0708 -0.4420 -0.0786 0.0233 0.1961 92 N12 2px -0.0742 0.1971 -0.0260 -0.1298 0.2971 0.0296 -0.5028 -0.1878 -0.1002 0.4742 93 N12 2py 0.0748 0.2056 0.3448 0.0791 0.1671 0.2056 0.2368 0.1112 0.1252 -0.0651 94 N12 2py -0.1924 -0.0062 -0.1403 -0.2535 -0.1013 -0.0518 -0.0549 0.3970 -0.1590 -0.2067 95 N12 2pz 0.1317 -0.1936 -0.1809 0.0035 -0.1722 -0.2316 0.1728 -0.1040 -0.1237 -0.0777 96 N12 2pz -0.0159 -0.0691 -0.1675 0.1457 0.2574 -0.0694 -0.1560 -0.2204 -0.0471 0.0251 97 N3 1s -0.0108 -0.0038 0.0090 -0.0040 -0.0227 0.0106 0.0226 -0.0172 0.0123 0.0224 98 N3 2px -0.0434 0.0856 -0.1158 -0.0234 0.2793 -0.0368 -0.3139 0.2097 0.1862 0.1532 99 N3 2px -0.0804 0.0632 -0.2122 0.1018 0.1160 0.0156 -0.3219 0.1163 0.2382 0.2076 100 N3 2pz -0.0650 0.0527 -0.0764 -0.0029 0.1503 -0.0015 -0.2070 0.0528 0.1050 0.1061 101 N3 2pz 0.0766 -0.0189 0.0407 0.0820 -0.0879 -0.0186 0.0264 0.2741 0.0052 -0.0618 102 N45 1s 0.0041 -0.0101 0.0070 0.0264 -0.0001 0.0141 0.0021 0.0040 0.0637 0.0246 103 N45 2px 0.0322 -0.2056 0.3206 -0.1379 -0.0146 0.0432 -0.3441 -0.2016 0.1808 -0.3553 104 N45 2px -0.0103 0.0893 0.0521 0.2347 -0.4381 0.0890 -0.3296 -0.2680 -0.0618 -0.6838 105 N45 2py -0.1755 0.2990 -0.0884 -0.1042 -0.1882 0.0075 0.2376 0.3784 0.2171 0.1937 106 N45 2py 0.1534 -0.2664 0.3203 0.3392 0.2084 0.2014 0.0126 0.5110 -0.0266 0.3074 107 N45 2pz -0.1416 0.1078 0.1983 -0.0905 -0.3192 0.0723 -0.0749 0.3156 0.2927 -0.0487 108 N45 2pz -0.0156 0.0321 0.0766 0.2722 0.2665 0.1377 0.1366 0.3728 0.4877 0.0066 109 N6 1s -0.0099 0.0060 -0.0044 0.0145 -0.0048 0.0061 0.0059 -0.0003 0.0293 -0.0258 110 N6 2px 0.0427 0.0263 -0.1023 0.1420 -0.1393 0.0079 -0.0208 0.1812 -0.0872 0.0354 111 N6 2px 0.1119 -0.1529 0.1900 -0.1857 -0.1106 -0.0646 -0.2063 0.1860 0.1304 -0.0618 112 N6 2pz -0.0969 0.0492 0.0213 -0.1199 0.2800 -0.0005 0.1370 -0.2565 0.0626 0.0163 113 N6 2pz -0.0139 -0.0482 0.0745 0.0997 -0.1316 0.0132 -0.0599 -0.2124 0.1263 -0.1548 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1145 -0.0299 0.0446 -0.0438 0.0056 -0.0068 0.0450 0.0227 0.0071 -0.0048 2 FE1 1s 0.7192 -0.1895 0.2835 -0.2801 0.0396 -0.0444 0.3290 0.1984 0.0394 0.0687 3 FE1 1s -1.2037 0.3410 -0.5388 0.5070 -0.0447 0.0872 -0.5331 -0.2943 -0.1396 -0.1027 4 FE1 1s 2.5386 -0.3996 0.0001 -0.2992 -0.1905 0.2148 0.3357 1.3515 1.2536 -0.4119 5 FE1 1s -4.0987 0.4321 1.0226 -1.3437 -2.5850 -2.9789 -5.8266 -15.5718 -0.4216 -1.1722 6 FE1 1s 0.1323 -0.0411 -0.0217 -0.0387 -0.1543 -0.1924 -0.1201 -0.8169 0.7252 0.5155 7 FE1 2px 0.0000 -0.0008 0.0047 0.0073 0.0063 -0.0007 -0.0025 -0.0034 -0.0015 0.0015 8 FE1 2px -0.0038 0.0061 -0.1228 -0.1672 -0.0446 -0.0019 0.0198 0.0108 0.0070 -0.0007 9 FE1 2px 0.0110 -0.0136 0.2923 0.3883 0.0934 -0.0039 -0.0565 -0.0216 -0.0205 0.0032 10 FE1 2px 0.0922 0.5808 -1.4232 -1.9724 -0.4304 -0.2660 0.3630 0.1639 0.1844 0.1172 11 FE1 2px -0.0339 0.0575 -0.4120 -0.4852 -0.0072 -0.5553 0.0081 0.1608 0.0808 -0.0103 12 FE1 2pz 0.0016 -0.0011 0.0018 -0.0013 -0.0049 -0.0032 -0.0061 -0.0191 0.0313 -0.0595 13 FE1 2pz -0.0913 0.0464 -0.0917 0.0680 0.0400 0.0315 0.0139 0.0869 -0.0848 0.0395 14 FE1 2pz 0.2603 -0.1248 0.2524 -0.1930 -0.0889 -0.0843 0.0040 -0.2250 0.2457 -0.1368 15 FE1 2pz -2.3465 0.7712 -1.0499 0.8389 0.6727 0.3506 0.0154 1.3601 -3.1292 0.6512 16 FE1 2pz 0.4159 0.0396 -0.3885 0.4514 0.5794 0.8159 0.7496 3.9197 -0.9201 -1.2436 17 FE1 3d0 0.0089 -0.0004 0.0062 -0.0077 0.0062 -0.0141 0.0726 -0.0034 0.0302 -0.0005 18 FE1 3d0 0.0206 -0.0059 -0.0707 0.0403 -0.0613 0.0784 -0.4398 -0.0168 -0.1114 0.0260 19 FE1 3d0 1.5362 -0.4153 0.7877 -0.2420 0.1914 -0.5132 3.5480 0.2799 3.3865 -0.4710 20 FE1 3d1+ -0.0011 0.0039 0.0035 0.0119 -0.0358 0.0215 0.0084 0.0070 -0.0052 -0.0006 21 FE1 3d1+ 0.0179 -0.0414 0.0063 -0.0086 0.2271 -0.0747 -0.0197 -0.0474 0.0279 0.0195 22 FE1 3d1+ -0.2720 -0.5518 1.4100 1.5869 -1.9365 -0.0014 -0.1944 0.4377 -0.2699 0.1733 23 FE1 3d2+ 0.0082 0.0004 0.0298 0.0205 -0.0678 0.0276 0.0123 0.0055 -0.0060 0.0029 24 FE1 3d2+ -0.0246 0.0117 -0.1593 -0.1238 0.3809 -0.1722 -0.0926 -0.0272 0.0338 -0.0335 25 FE1 3d2+ -0.2347 0.0084 0.0094 -0.2112 -2.5802 1.0215 0.7790 0.2731 -0.1903 0.2701 26 FE1 4f0 0.0337 -0.0176 0.0466 -0.0380 0.0012 0.0051 -0.0165 0.0162 -0.0161 -0.0155 27 FE1 4f1+ -0.0016 0.0036 -0.0331 -0.0396 0.0080 0.0068 0.0113 -0.0042 0.0035 0.0060 28 FE1 4f2+ 0.0100 0.0037 0.0516 0.0594 0.0036 -0.0090 -0.0153 0.0026 -0.0041 -0.0003 29 FE1 4f3+ 0.0598 -0.0276 0.0604 -0.0458 -0.0031 -0.0113 0.0191 -0.0199 0.0162 -0.0028 30 FE2 1s -0.0299 -0.0014 0.0500 -0.0375 -0.0034 -0.0155 0.0032 -0.0425 -0.0205 -0.0084 31 FE2 1s -0.1888 -0.0081 0.3174 -0.2401 -0.0297 -0.1117 0.0102 -0.3803 -0.1846 0.0338 32 FE2 1s 0.3194 0.0185 -0.5703 0.4377 0.0155 0.1789 -0.0653 0.5785 0.3658 -0.0338 33 FE2 1s -0.8665 0.3186 -0.2734 0.0220 -0.3850 0.0570 -1.7108 -0.9232 -1.5044 -0.2973 34 FE2 1s 3.7762 -0.6896 0.1336 0.6417 2.8943 2.7943 6.5777 15.6394 0.7164 -0.3827 35 FE2 1s -0.1600 0.0542 -0.0062 0.0503 0.1659 0.1952 0.1323 0.7128 -0.7845 0.2522 36 FE2 2px 0.0032 0.0080 0.0001 -0.0032 -0.0040 -0.0080 0.0008 0.0029 0.0013 0.0009 37 FE2 2px -0.0681 -0.1824 -0.0018 0.0505 0.0411 0.0397 -0.0091 -0.0109 -0.0034 0.0004 38 FE2 2px 0.1404 0.4092 0.0078 -0.1094 -0.0965 -0.0860 0.0206 0.0280 0.0100 0.0017 39 FE2 2px -0.5122 -1.7490 0.3410 0.9322 0.5677 0.1851 -0.2973 -0.1403 -0.0993 -0.0170 40 FE2 2px -0.2145 -0.4149 0.0118 0.1640 0.4707 -0.2079 -0.2014 -0.0424 0.0189 -0.0453 41 FE2 2pz 0.0000 -0.0001 -0.0024 0.0014 -0.0044 -0.0027 -0.0094 -0.0311 0.0295 0.0634 42 FE2 2pz -0.0279 -0.0104 0.0960 -0.0642 0.0429 0.0076 0.0743 0.1001 -0.0769 -0.0412 43 FE2 2pz 0.0754 0.0297 -0.2664 0.1858 -0.1061 -0.0059 -0.2026 -0.2336 0.2255 0.1536 44 FE2 2pz -1.2776 0.1698 0.8218 -0.6527 0.6521 0.2455 0.3865 1.8152 -2.6807 -0.9354 45 FE2 2pz 0.3784 -0.0636 0.2831 -0.0440 0.8186 0.6194 1.7232 3.3871 -1.2469 1.1870 46 FE2 3d0 0.0230 -0.0105 0.0149 -0.0096 -0.0070 -0.0210 0.0181 -0.0375 -0.0478 -0.0101 47 FE2 3d0 -0.2100 0.0822 -0.0928 0.0647 0.0535 0.1296 -0.1075 0.2472 0.2217 0.0616 48 FE2 3d0 -0.2263 -0.1891 0.7334 -0.6425 -0.0278 -0.9920 0.4871 -1.9248 -4.2308 -0.7029 49 FE2 3d1+ -0.0138 -0.0195 -0.0060 -0.0012 -0.0134 -0.0308 -0.0046 0.0088 -0.0036 0.0033 50 FE2 3d1+ 0.0740 0.0761 0.0505 0.0356 0.0978 0.1315 0.0053 -0.0406 0.0177 -0.0220 51 FE2 3d1+ -0.6369 -1.8446 0.0991 0.5424 -0.8460 -1.1235 -0.2742 0.4619 -0.0580 0.1096 52 FE2 3d2+ 0.0081 0.0230 0.0135 0.0119 0.0197 0.0720 0.0125 -0.0263 -0.0056 -0.0042 53 FE2 3d2+ -0.0396 -0.1194 -0.0579 -0.0484 -0.1069 -0.4120 -0.0761 0.1485 0.0304 0.0205 54 FE2 3d2+ 0.1894 0.0067 0.2243 0.3650 1.1532 2.4413 0.3783 -0.8774 -0.1271 -0.1613 55 FE2 4f0 -0.0165 0.0104 -0.0379 0.0299 0.0003 -0.0001 -0.0006 -0.0021 -0.0283 0.0095 56 FE2 4f1+ -0.0063 -0.0315 -0.0003 0.0079 -0.0024 0.0039 0.0000 0.0006 -0.0022 0.0015 57 FE2 4f2+ -0.0123 -0.0523 -0.0097 0.0023 0.0107 0.0015 -0.0007 -0.0025 0.0004 -0.0020 58 FE2 4f3+ -0.0081 -0.0089 0.0534 -0.0399 0.0122 -0.0072 0.0302 0.0032 -0.0141 -0.0045 59 H1 1s -0.1549 -0.0017 -0.1612 0.0458 -0.1336 0.4090 -0.1273 0.0366 0.0189 0.0436 60 H1 1s -0.2849 -0.2285 -0.1620 -0.1139 0.2979 -0.2634 -0.0941 0.0118 0.0594 0.3035 61 H23 1s -0.3205 0.2055 -0.2446 0.2057 0.1057 -0.1023 -0.6168 0.2410 0.1408 -0.0815 62 H23 1s -0.0716 0.1531 0.3091 0.1955 -0.0415 0.2686 0.1557 -0.1268 -0.1219 1.2212 63 O1 1s 0.0775 0.7566 -0.0991 0.9993 -0.0899 -0.4146 -0.1297 0.0452 -0.0352 -0.1197 64 O1 1s 0.1182 1.8002 -0.1327 2.3550 -0.2395 -0.8282 -0.5250 0.2018 -0.0670 -0.2386 65 O1 2px -0.0963 0.0184 -0.1417 0.0973 -0.0295 0.1022 -0.0797 0.0175 -0.0032 0.0400 66 O1 2px 0.5384 -0.2467 0.6930 -0.6883 0.1557 -0.5138 0.5000 -0.1114 0.0020 -0.2611 67 O1 2px 0.5569 0.3408 0.1685 0.3656 -0.2439 -0.2444 0.0548 0.0353 -0.1504 -0.6705 68 O1 2pz 0.1528 0.0820 -0.1026 -0.0791 -0.0238 0.0487 0.0097 0.0313 0.0591 0.0161 69 O1 2pz -0.6815 -0.3835 0.4580 0.4788 0.1567 -0.1591 -0.0699 -0.1545 -0.2779 -0.0745 70 O1 2pz 1.7657 -0.1237 -0.2071 0.5791 2.2666 1.6975 1.4697 2.3833 2.8027 0.0673 71 O1 3d0 0.0127 -0.0131 0.0771 -0.0591 0.0410 -0.0548 0.0060 -0.0145 0.0036 0.0043 72 O1 3d1+ 0.0942 0.0395 -0.0498 -0.0877 -0.0409 -0.0373 0.0158 -0.0331 0.0447 0.0006 73 O1 3d2+ -0.0024 -0.0100 -0.0173 -0.0089 0.0561 -0.1001 0.0070 -0.0173 -0.0012 0.0276 74 O23 1s -0.4295 -0.2580 -1.8702 0.5657 -0.1405 0.3148 0.3462 -0.1821 -0.0515 -0.2651 75 O23 1s -1.1886 -0.5975 -4.3569 1.1770 -0.2591 0.8685 0.3976 -0.2385 -0.0214 -0.6267 76 O23 2px 0.1251 -0.1011 0.0703 -0.1505 0.0091 0.0750 0.1413 -0.0663 -0.0067 -0.0551 77 O23 2px -0.6157 0.5178 -0.5153 0.8065 -0.1402 0.0014 -0.6841 0.2783 0.0308 0.3405 78 O23 2px 0.3149 0.9104 1.1876 0.7755 -1.2013 2.9817 0.6800 -0.5496 -0.2840 0.9123 79 O23 2py 0.0911 -0.0584 0.2486 -0.1707 -0.0138 -0.0551 0.1710 -0.0339 -0.0180 -0.0307 80 O23 2py -0.7697 0.2788 -1.5787 0.8751 0.1545 0.1810 -1.0365 0.2619 0.1173 0.3201 81 O23 2py -0.7173 -0.1240 0.0963 -0.3730 0.9301 -1.6773 -0.8552 0.3981 0.2643 1.7774 82 O23 2pz 0.3624 -0.1973 0.0164 0.1503 -0.0222 -0.0066 -0.0454 0.1073 0.1073 0.0359 83 O23 2pz -1.4337 0.8776 -0.2045 -0.6472 0.0564 0.0198 0.2207 -0.4300 -0.4870 -0.1554 84 O23 2pz 3.7575 -0.9156 -0.3039 0.5229 -1.2211 0.1795 3.3541 7.0292 5.6255 0.8638 85 O23 3d2- 0.0308 0.1155 0.1228 0.1129 -0.0827 0.1178 0.0692 -0.0493 -0.0371 0.0615 86 O23 3d1- -0.0816 0.1290 -0.0676 -0.0830 0.0983 0.0592 -0.0006 0.0567 -0.0665 -0.0120 87 O23 3d0 -0.0205 -0.0450 0.1659 -0.1147 -0.0101 0.0359 0.0395 -0.0335 -0.0035 0.0204 88 O23 3d1+ -0.1047 -0.0537 0.0172 0.0378 -0.1633 -0.0823 0.0053 0.1113 -0.0496 0.0160 89 O23 3d2+ 0.0743 0.1911 0.1773 0.1555 -0.0604 0.0797 -0.0274 0.0108 -0.0097 -0.0286 90 N12 1s -0.0181 -0.0209 0.0643 0.0093 -0.0203 -0.0463 -0.0615 -0.1632 0.1190 -0.6503 91 N12 2px -0.0460 0.0146 0.2920 0.5515 0.4320 -0.2684 -0.0197 -0.0471 0.0301 0.0008 92 N12 2px 0.3418 0.0464 -0.0164 0.0424 1.1573 -0.4596 0.4027 0.1606 0.3582 -0.0883 93 N12 2py -0.3917 0.0619 -0.1527 0.0561 -0.3063 -0.0231 0.2914 -0.0329 0.0373 -0.0991 94 N12 2py -0.0331 -0.0641 0.0191 -0.0515 -0.8665 0.2492 1.2416 0.5909 0.3339 0.2306 95 N12 2pz 0.3538 -0.0550 0.0239 -0.3233 0.0413 0.1340 -0.5182 -0.0471 -0.1765 -0.1949 96 N12 2pz 0.4636 0.0313 -0.4257 -0.4869 0.4547 0.4598 -0.8048 0.4882 -0.4238 0.7555 97 N3 1s -0.0089 0.0125 -0.0222 -0.0502 0.0060 0.0135 0.0012 -0.0751 0.0597 -0.2824 98 N3 2px 0.0306 -0.0911 0.1664 -0.0988 -0.2802 -0.0441 -0.2228 -0.0344 0.0408 -0.1818 99 N3 2px -0.1616 -0.0380 -0.0151 -0.1316 -0.4975 0.0677 -0.4245 -0.1848 -0.2245 0.3007 100 N3 2pz -0.0235 -0.0195 0.0044 -0.0986 -0.1036 0.0358 -0.0669 -0.1022 0.0089 -0.2017 101 N3 2pz 0.0324 -0.1538 0.2748 0.3303 -0.4282 -0.0509 -0.5125 0.5407 -0.3208 0.5990 102 N45 1s 0.0361 0.0226 0.0256 -0.0390 0.0420 -0.0073 0.0798 0.2167 -0.0777 -0.4454 103 N45 2px 0.2215 0.5577 -0.1281 -0.0735 -0.2282 -0.3850 -0.0129 0.0906 -0.0711 0.0082 104 N45 2px -0.0333 -0.0130 -0.0662 -0.0990 -0.5228 -1.0492 -0.1885 -0.2959 -0.3988 0.0118 105 N45 2py 0.3167 -0.0907 -0.2009 0.1522 0.1470 0.1400 0.0475 -0.1642 -0.0532 -0.0867 106 N45 2py 0.2753 -0.0657 0.0628 0.0445 0.3538 0.5700 0.0715 -1.2079 -0.8204 0.0207 107 N45 2pz 0.3865 0.1936 -0.2831 0.1065 -0.0017 -0.0492 0.0091 -0.3673 -0.2793 0.0776 108 N45 2pz 0.8924 0.3151 -0.0939 -0.0639 0.3024 -0.0676 0.5094 0.1226 -0.6290 -0.6036 109 N6 1s -0.0040 -0.0402 0.0225 0.0076 0.0173 0.0349 0.0357 0.1119 -0.0294 -0.2526 110 N6 2px -0.1251 0.2918 0.0994 -0.1539 0.1111 0.0193 -0.0359 0.0105 0.0683 0.0140 111 N6 2px -0.0853 0.0511 -0.0065 0.0658 0.2974 0.5032 0.0757 0.4027 0.3895 -0.0074 112 N6 2pz 0.1426 -0.2884 -0.0982 0.1640 -0.1502 -0.1181 0.0048 -0.0879 -0.1608 0.0788 113 N6 2pz 0.2447 -0.6343 -0.0194 0.1610 -0.2985 -0.3083 0.2358 0.1652 -0.3381 -0.3093 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 0.0004 -0.0006 0.0077 -0.0103 -0.0022 -0.0057 0.0017 0.0044 -0.0142 2 FE1 1s -0.0331 -0.0238 -0.0208 -0.1422 0.0052 -0.0058 0.0314 -0.0180 -0.0353 0.0506 3 FE1 1s 0.0618 0.0449 0.0413 0.2694 -0.0020 0.0221 -0.0804 0.0443 0.0808 -0.1270 4 FE1 1s -0.1637 -0.0690 -0.1191 -0.4009 -0.6551 -0.3228 0.6430 -0.2163 -0.8223 0.5428 5 FE1 1s 1.1675 0.2907 0.6253 5.8772 1.0618 -1.4757 0.6864 -0.7889 4.5701 -1.4362 6 FE1 1s -0.0032 -0.1053 -0.0331 -0.0296 0.4884 -0.0360 0.0504 -0.1440 0.2357 0.0878 7 FE1 2px 0.0218 0.0156 -0.0208 -0.0074 0.0052 -0.0484 -0.0171 -0.0342 -0.0008 -0.0932 8 FE1 2px 0.0007 -0.0038 0.0127 0.0013 -0.0015 -0.0013 -0.0018 -0.0035 0.0011 -0.0231 9 FE1 2px 0.0172 0.0202 -0.0607 -0.0124 0.0115 -0.0562 -0.0251 -0.0375 -0.0089 -0.0611 10 FE1 2px 0.2129 -0.1525 0.6608 0.0808 -0.1118 -0.0050 0.1358 0.2387 0.0922 0.3187 11 FE1 2px -0.5051 -0.1290 -0.2757 0.0584 0.0346 0.2445 0.0176 0.0837 -0.1424 0.0910 12 FE1 2pz 0.0079 0.0009 -0.0019 0.0333 -0.0538 -0.0196 0.0016 -0.0098 0.0471 -0.0003 13 FE1 2pz -0.0043 0.0061 -0.0002 0.0055 -0.0004 0.0078 -0.0129 0.0007 0.0117 -0.0032 14 FE1 2pz 0.0203 -0.0167 0.0008 0.0185 -0.0602 -0.0494 0.0476 -0.0156 0.0272 0.0090 15 FE1 2pz -0.2464 0.2407 -0.1046 -0.2320 0.6091 0.4364 -0.5439 0.0564 0.2045 0.1056 16 FE1 2pz -0.0156 0.2503 -0.0197 -0.4275 -1.1357 0.3893 -0.6291 0.5022 -0.6077 -0.2319 17 FE1 3d0 0.0004 0.0012 0.0031 0.0101 -0.0040 0.0026 0.0018 0.0024 -0.0061 -0.0009 18 FE1 3d0 0.0012 -0.0007 -0.0155 -0.0401 0.0198 -0.0404 0.0208 -0.0261 0.0587 0.0195 19 FE1 3d0 -0.1191 -0.4346 0.0478 -0.4958 -0.2902 1.0861 -0.9644 0.5638 -1.7366 -0.4450 20 FE1 3d1+ -0.0206 -0.0069 -0.0090 0.0002 0.0017 -0.0017 -0.0046 0.0029 -0.0016 0.0059 21 FE1 3d1+ 0.1466 0.0406 0.0491 0.0005 -0.0140 -0.0010 0.0547 -0.0511 0.0224 -0.0711 22 FE1 3d1+ -0.2531 -0.3839 -0.4172 -0.0328 0.1658 -0.4214 -0.0054 0.9686 -0.0092 -0.5254 23 FE1 3d2+ 0.0147 0.0117 0.0004 -0.0066 0.0027 -0.0076 0.0007 -0.0010 0.0010 -0.0078 24 FE1 3d2+ -0.1069 -0.0532 -0.0126 0.0323 -0.0126 0.0458 -0.0415 -0.0238 -0.0200 0.0797 25 FE1 3d2+ 0.3329 -0.0326 0.2938 -0.0632 0.0925 0.1772 0.6225 1.3518 0.1734 -0.2490 26 FE1 4f0 0.0020 0.0016 -0.0003 0.0045 -0.0083 -0.0079 0.0054 -0.0016 0.0050 -0.0012 27 FE1 4f1+ 0.0153 -0.0101 0.0175 0.0047 -0.0021 0.0019 0.0059 0.0102 0.0016 -0.0076 28 FE1 4f2+ -0.0003 -0.0088 -0.0069 0.0014 0.0012 -0.0036 -0.0083 0.0042 -0.0028 0.0024 29 FE1 4f3+ 0.0009 -0.0034 0.0010 0.0006 0.0014 0.0019 -0.0026 0.0029 -0.0040 -0.0039 30 FE2 1s 0.0014 0.0017 -0.0002 0.0019 -0.0193 -0.0008 -0.0050 0.0050 0.0003 -0.0016 31 FE2 1s -0.0003 0.0049 0.0135 0.0881 0.0499 -0.0238 0.0441 -0.0183 0.0078 0.0008 32 FE2 1s -0.0004 -0.0116 -0.0267 -0.1750 -0.0912 0.0564 -0.1038 0.0417 -0.0063 -0.0070 33 FE2 1s 0.1139 0.1756 0.0487 0.8208 -0.2339 -0.8568 0.9910 -0.4109 0.7584 0.2106 34 FE2 1s -0.8480 -0.1021 -0.5069 -4.9154 -2.8122 1.3671 -1.0040 1.1093 -4.0550 0.7344 35 FE2 1s -0.1162 0.0603 0.0063 -0.3166 0.0667 0.1551 -0.0404 0.0929 -0.4102 0.0828 36 FE2 2px 0.0182 0.0256 -0.0037 -0.0112 0.0059 -0.0297 -0.0204 0.0126 0.0010 0.0457 37 FE2 2px -0.0001 -0.0101 -0.0079 0.0025 0.0001 -0.0032 -0.0052 0.0014 0.0011 0.0140 38 FE2 2px 0.0203 0.0481 0.0247 -0.0184 0.0062 -0.0302 -0.0139 0.0136 -0.0032 0.0244 39 FE2 2px 0.0073 -0.3405 -0.3224 0.1230 -0.0206 -0.0497 -0.1978 -0.0974 -0.0387 -0.0937 40 FE2 2px -0.1740 0.1813 0.3083 -0.0630 0.0227 -0.1092 0.0094 -0.1967 0.1267 -0.0362 41 FE2 2pz -0.0044 -0.0059 -0.0017 -0.0223 0.0682 0.0083 -0.0007 -0.0176 0.0424 0.0194 42 FE2 2pz 0.0004 0.0025 0.0013 0.0070 0.0086 -0.0052 0.0094 -0.0047 0.0022 0.0087 43 FE2 2pz -0.0040 -0.0131 -0.0063 -0.0435 0.0573 0.0255 -0.0320 -0.0085 0.0558 -0.0002 44 FE2 2pz 0.0217 0.2459 -0.0020 0.3309 -0.5507 -0.3992 0.3613 -0.0192 0.1375 0.0671 45 FE2 2pz -0.4225 0.0085 -0.0942 -1.4124 0.1601 0.2094 0.3337 0.0561 -1.5011 0.5952 46 FE2 3d0 -0.0012 0.0001 -0.0010 -0.0047 -0.0094 -0.0023 0.0002 -0.0003 0.0077 0.0003 47 FE2 3d0 0.0011 0.0026 0.0043 0.0169 0.0399 0.0138 0.0042 0.0027 -0.0860 0.0073 48 FE2 3d0 0.1200 0.2738 -0.0006 0.6646 0.1448 -0.1935 -0.2729 -0.1052 2.5749 -0.3150 49 FE2 3d1+ 0.0156 -0.0020 -0.0152 0.0002 0.0010 0.0008 0.0016 0.0051 0.0019 0.0002 50 FE2 3d1+ -0.0985 -0.0072 0.0842 0.0047 -0.0108 0.0035 -0.0188 -0.0613 -0.0129 0.0087 51 FE2 3d1+ 0.0095 0.2154 -0.6992 -0.1731 0.2092 -0.4603 -0.0131 0.8542 -0.0621 -0.5193 52 FE2 3d2+ 0.0119 0.0073 -0.0115 0.0017 -0.0011 0.0017 -0.0014 -0.0007 0.0020 0.0055 53 FE2 3d2+ -0.0769 -0.0324 0.0604 -0.0147 0.0092 -0.0315 -0.0080 0.0172 -0.0165 -0.0380 54 FE2 3d2+ 0.2725 -0.2821 -0.1208 0.2970 -0.2290 0.8719 0.3230 -0.9760 0.1875 0.3355 55 FE2 4f0 -0.0013 0.0014 0.0010 0.0003 0.0043 0.0012 -0.0005 -0.0002 0.0019 -0.0001 56 FE2 4f1+ 0.0069 -0.0136 -0.0036 0.0050 -0.0015 0.0061 -0.0017 -0.0057 0.0001 0.0042 57 FE2 4f2+ -0.0062 0.0081 -0.0106 -0.0017 0.0019 -0.0007 0.0029 0.0064 -0.0001 -0.0010 58 FE2 4f3+ -0.0002 -0.0004 -0.0003 -0.0022 0.0014 0.0030 -0.0047 0.0005 0.0078 -0.0014 59 H1 1s 0.4360 -0.0261 0.0346 0.0806 -0.1310 -0.3031 -0.1157 -0.0634 -0.0391 0.0824 60 H1 1s -1.8123 0.1776 -0.1938 -0.4207 0.7121 1.5966 0.7543 0.3061 0.1810 -0.5081 61 H23 1s -0.3875 0.0657 -0.0143 0.1250 -0.2490 0.0226 0.4608 -0.0138 0.0741 -0.0628 62 H23 1s 1.5674 -0.2626 0.0714 -0.7042 1.3448 -0.2549 -2.4213 0.0273 -0.5979 0.4755 63 O1 1s 0.0012 -0.0103 -0.0101 -0.0007 0.0046 -0.1025 -0.2876 -0.0097 0.0438 -0.0822 64 O1 1s 0.2348 -0.0709 -0.0021 0.0460 -0.0682 -0.5584 -0.8859 -0.1094 0.0335 -0.1560 65 O1 2px 0.0360 -0.0015 -0.0038 -0.0028 0.0085 0.0167 -0.0056 0.0052 0.0079 -0.0129 66 O1 2px -0.0493 -0.0324 0.0433 0.0554 -0.1252 -0.1955 -0.0165 -0.0447 -0.0553 0.1255 67 O1 2px 1.9946 -0.2406 0.1802 0.4725 -0.7981 -1.7393 -1.1827 -0.2611 -0.0879 0.3662 68 O1 2pz 0.0111 0.0038 0.0181 -0.0191 -0.0019 -0.0058 0.0026 0.0257 0.0110 0.0301 69 O1 2pz -0.0474 -0.0235 -0.1174 0.1364 0.0230 0.0375 -0.0342 -0.1615 -0.1316 -0.2486 70 O1 2pz -0.0522 -0.2483 -0.1252 -1.2097 -0.5215 0.6493 -0.4579 -0.2500 -1.3244 1.1094 71 O1 3d0 0.0155 0.0334 -0.0163 -0.0155 0.0091 -0.0328 -0.0199 -0.0122 -0.0063 -0.0011 72 O1 3d1+ -0.0104 -0.0068 -0.0021 0.0002 0.0011 0.0105 0.0037 -0.0069 0.0032 0.0052 73 O1 3d2+ 0.0004 0.0198 -0.0076 -0.0143 0.0228 0.0056 -0.0042 -0.0008 -0.0002 -0.0033 74 O23 1s 0.0141 0.0162 0.0113 0.0797 -0.0512 0.3600 -0.0964 0.1303 0.2366 -0.0992 75 O23 1s -0.1632 0.1063 0.0193 0.2926 -0.3095 0.9753 0.2093 0.3476 0.6557 -0.2943 76 O23 2px -0.0232 0.0283 -0.0146 0.0018 -0.0100 0.0067 0.0230 -0.0033 0.0009 0.0065 77 O23 2px 0.1362 -0.1881 0.0938 -0.0113 0.1187 0.0194 -0.2071 0.0384 -0.0222 -0.0033 78 O23 2px 1.3302 -0.0399 -0.0319 -0.3875 0.6575 0.0024 -0.7791 0.1230 -0.2934 0.4949 79 O23 2py 0.0585 -0.0325 0.0101 0.0088 -0.0120 -0.0198 0.0351 -0.0018 -0.0075 -0.0036 80 O23 2py -0.1743 0.1472 -0.0438 -0.1019 0.1940 0.0908 -0.3620 0.0071 -0.0131 0.0700 81 O23 2py 1.1505 -0.3404 0.0840 -0.7823 1.3572 -0.8267 -2.1192 -0.2437 -0.9892 0.5556 82 O23 2pz -0.0128 -0.0124 -0.0270 -0.0443 -0.0004 -0.0102 0.0083 -0.0306 0.0130 -0.0186 83 O23 2pz 0.0629 0.0690 0.1888 0.2968 0.0229 0.0798 -0.0475 0.2308 -0.1726 0.1217 84 O23 2pz -0.5957 -0.5679 -0.2693 -2.9666 -0.6325 0.7166 -0.2867 0.9541 -3.0713 -0.4338 85 O23 3d2- 0.0073 -0.0381 0.0108 -0.0099 0.0378 0.0156 -0.0197 0.0037 -0.0041 0.0042 86 O23 3d1- -0.0144 -0.0015 -0.0027 0.0089 -0.0106 0.0319 -0.0061 -0.0327 -0.0156 0.0159 87 O23 3d0 -0.0179 -0.0405 0.0161 0.0056 0.0031 0.0289 0.0280 0.0089 0.0053 0.0021 88 O23 3d1+ -0.0042 0.0094 -0.0007 -0.0165 0.0094 -0.0260 0.0082 0.0593 -0.0035 -0.0250 89 O23 3d2+ 0.0314 -0.0189 0.0038 0.0144 -0.0247 -0.0143 0.0014 0.0002 0.0043 -0.0063 90 N12 1s 0.5620 0.0957 0.3230 -0.9367 0.1557 0.1647 0.4653 -0.1040 -0.0207 0.0934 91 N12 2px 0.0948 -0.2000 0.1380 0.0589 -0.0446 0.0620 0.1762 0.4705 0.1380 0.4957 92 N12 2px -0.1913 0.3833 -0.1728 -0.2902 0.0397 0.1169 -0.4719 -1.3607 -0.5288 -1.0596 93 N12 2py -0.0636 0.2636 -0.1252 -0.1994 0.0115 -0.1487 0.1250 -0.4529 0.0798 0.1012 94 N12 2py 0.2168 -0.5130 0.3086 -0.0331 0.0554 0.4992 -0.3062 1.4013 -0.5154 -0.2725 95 N12 2pz 0.1425 -0.1880 0.1382 -0.0774 0.1169 0.2616 -0.2349 0.2522 -0.2075 -0.4405 96 N12 2pz -0.1337 0.4169 -0.1838 -0.2893 -0.0418 -0.7766 0.9257 -0.9132 0.7134 1.3842 97 N3 1s -0.3740 -0.6928 -0.3177 -0.2367 0.0400 -0.4222 -0.0378 0.0501 0.0094 0.0164 98 N3 2px -0.1631 0.1586 -0.0998 0.0240 -0.0014 0.2458 -0.2435 -0.0346 -0.1233 0.2940 99 N3 2px 0.4280 -0.1831 0.2954 0.1199 -0.0237 -0.6508 0.7004 0.1672 0.5200 -0.6559 100 N3 2pz -0.1152 -0.0468 -0.0994 -0.0145 0.0025 0.0596 -0.1633 -0.0160 -0.0471 0.1232 101 N3 2pz -0.0313 -0.0827 -0.0303 -0.2161 0.1473 -0.4035 0.5373 0.0957 0.1853 -0.1659 102 N45 1s 0.4226 0.0591 -0.6317 0.6168 0.8078 -0.0070 0.4132 0.0295 -0.1069 -0.0097 103 N45 2px 0.0836 -0.3196 0.1188 0.1634 -0.0522 0.2395 0.1663 -0.3879 -0.1697 -0.1252 104 N45 2px -0.1376 0.6103 -0.3956 -0.2165 0.2981 -0.6794 -0.3460 1.1626 0.6133 0.1312 105 N45 2py -0.0873 0.3381 -0.1534 -0.0101 0.1309 -0.2620 0.1240 0.2842 -0.3062 -0.0119 106 N45 2py 0.3011 -0.5853 0.1982 0.3598 -0.0987 0.6595 -0.1755 -0.9336 1.1800 0.0720 107 N45 2pz -0.1687 0.2003 0.0752 -0.0615 -0.2083 -0.2040 0.2110 0.0863 -0.5246 -0.0712 108 N45 2pz 0.2371 -0.2616 0.0274 0.0455 0.0443 0.4884 -0.7084 -0.2630 1.8841 0.0813 109 N6 1s -0.3319 -0.0280 0.7452 0.2482 0.3779 -0.2471 -0.0500 -0.1499 -0.0433 0.0676 110 N6 2px -0.0226 0.1305 -0.1115 -0.0939 -0.0162 0.0052 -0.0384 0.0688 0.1410 -0.1482 111 N6 2px 0.1161 -0.2688 0.0038 0.0688 -0.1142 0.1295 0.1144 -0.1507 -0.5797 0.3718 112 N6 2pz 0.1200 -0.1931 -0.0426 0.0776 -0.1473 0.0618 0.1117 -0.0955 -0.2327 0.1827 113 N6 2pz -0.1064 0.3293 -0.1520 -0.1915 0.1514 -0.1383 -0.3704 0.3926 0.8516 -0.5540 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0017 -0.0487 0.0051 0.0012 -0.0067 -0.0102 -0.0088 0.0196 -0.2010 0.8712 2 FE1 1s 0.0044 0.0532 0.0058 -0.0082 -0.0397 0.0042 -0.0147 0.0160 -0.1945 0.8889 3 FE1 1s -0.0081 -0.1723 -0.0050 0.0186 0.0728 -0.0172 0.0117 -0.0053 0.1149 -0.5522 4 FE1 1s -0.1645 1.5532 0.0273 -0.0988 -0.2579 0.0457 0.0330 -0.1223 0.2834 0.4908 5 FE1 1s -0.4134 -0.1577 -0.7987 0.2185 -1.1683 -0.3247 0.6788 1.0136 -8.5491 0.2446 6 FE1 1s 0.0323 -0.0024 -0.1209 0.0457 -0.0698 -0.0582 0.1660 0.0831 -0.8047 0.0796 7 FE1 2px -0.0049 -0.0187 0.5685 0.0134 -0.0259 0.7617 0.7856 0.1562 0.0244 0.0018 8 FE1 2px 0.0037 -0.0088 0.3846 0.0079 -0.0173 0.5256 0.5435 0.1200 0.0193 0.0014 9 FE1 2px -0.0196 0.0008 -0.2216 -0.0006 0.0088 -0.3149 -0.3277 -0.0994 -0.0154 -0.0009 10 FE1 2px 0.1555 -0.1260 -0.5091 -0.0090 -0.0174 0.4191 0.5574 0.2680 0.0955 -0.0027 11 FE1 2px -0.0752 0.4098 1.0170 0.4800 0.0530 -0.5229 -0.6875 3.2986 0.1378 -0.0414 12 FE1 2pz -0.0010 0.0251 0.0350 0.2390 1.1394 -0.2999 0.3062 -0.0520 0.0725 -0.0074 13 FE1 2pz 0.0002 0.0056 0.0246 0.1644 0.7881 -0.2100 0.2147 -0.0389 0.0580 -0.0123 14 FE1 2pz -0.0022 0.0203 -0.0158 -0.0994 -0.4837 0.1287 -0.1324 0.0295 -0.0527 0.0244 15 FE1 2pz 0.1349 -0.3512 -0.0140 0.1620 0.7537 0.0501 0.0058 -0.0589 0.2034 -0.0552 16 FE1 2pz 0.0898 -0.9710 0.3775 -0.1463 0.1632 0.1196 -0.4779 -0.2853 3.9219 -0.2215 17 FE1 3d0 -0.0015 0.0032 -0.0010 0.0009 0.0041 0.0010 0.0005 -0.0010 0.0006 0.0014 18 FE1 3d0 0.0175 -0.0535 0.0088 -0.0072 -0.0314 -0.0305 0.0172 0.0117 -0.0106 -0.0240 19 FE1 3d0 -0.3550 1.1816 0.0069 -0.0892 -0.2043 0.1376 -0.0470 -0.2439 0.2386 0.0526 20 FE1 3d1+ 0.0025 0.0036 0.0029 -0.0030 0.0010 -0.0016 -0.0024 0.0043 0.0002 0.0001 21 FE1 3d1+ -0.0374 -0.0393 -0.0010 0.0208 -0.0068 0.0076 0.0108 -0.0301 -0.0040 -0.0013 22 FE1 3d1+ 0.3258 0.0696 -0.0751 0.0019 -0.0021 -0.0428 -0.0490 -0.5955 -0.0401 0.0067 23 FE1 3d2+ 0.0030 -0.0019 0.0009 -0.0010 0.0003 0.0003 0.0003 -0.0039 -0.0011 0.0000 24 FE1 3d2+ -0.0207 0.0214 -0.0127 -0.0027 -0.0011 -0.0009 -0.0003 0.0140 0.0085 0.0007 25 FE1 3d2+ 0.4696 0.1096 0.4096 0.1116 0.0455 -0.0869 -0.1380 0.8249 -0.0360 -0.0113 26 FE1 4f0 -0.0003 0.0016 -0.0003 0.0014 0.0050 0.0025 -0.0031 0.0007 0.0016 0.0052 27 FE1 4f1+ -0.0013 -0.0017 -0.0040 -0.0020 0.0002 0.0007 0.0010 -0.0002 -0.0002 -0.0001 28 FE1 4f2+ 0.0007 0.0032 0.0002 0.0025 -0.0003 -0.0013 -0.0016 0.0032 0.0003 0.0000 29 FE1 4f3+ -0.0007 -0.0018 0.0008 -0.0007 -0.0030 0.0005 -0.0015 0.0003 0.0019 0.0026 30 FE2 1s 0.0051 -0.0419 0.0069 0.0012 0.0081 0.0016 -0.0113 0.0172 0.1399 1.4809 31 FE2 1s -0.0147 0.0363 -0.0040 0.0066 0.0203 0.0322 -0.0308 0.0127 0.1328 1.5269 32 FE2 1s 0.0358 -0.1222 0.0163 -0.0130 -0.0383 -0.0608 0.0453 -0.0017 -0.0762 -0.9633 33 FE2 1s -0.1497 1.1069 -0.1189 0.0793 0.1621 0.1416 -0.0324 0.0380 -0.3868 0.8574 34 FE2 1s 0.1789 0.4358 0.7867 -0.2270 1.0106 0.5732 -0.9958 -0.9199 8.7582 -0.7067 35 FE2 1s 0.0499 -0.1732 0.0791 -0.0445 0.1020 0.0066 -0.0514 -0.1781 0.6401 -0.0260 36 FE2 2px -0.0867 -0.0145 0.2363 1.1529 -0.2662 -0.0819 -0.0640 -0.2842 0.0033 0.0014 37 FE2 2px -0.0242 -0.0043 0.1648 0.7882 -0.1829 -0.0594 -0.0481 -0.2141 0.0024 0.0012 38 FE2 2px -0.0572 -0.0095 -0.1072 -0.4598 0.1085 0.0435 0.0398 0.1636 -0.0008 -0.0012 39 FE2 2px 0.5069 0.0685 -0.4510 0.3799 -0.1255 0.0099 0.0917 -0.6179 0.0444 0.0101 40 FE2 2px -0.1126 -0.0257 2.2504 -0.9799 0.1687 -0.4056 -0.8482 -2.3803 -0.3911 0.0196 41 FE2 2pz 0.0135 -0.0166 -0.1068 0.1335 0.4094 0.8773 -0.7605 -0.0114 0.0564 0.0066 42 FE2 2pz 0.0048 -0.0011 -0.0730 0.0917 0.2817 0.6118 -0.5314 -0.0088 0.0473 0.0170 43 FE2 2pz 0.0050 -0.0222 0.0434 -0.0559 -0.1750 -0.3820 0.3327 0.0083 -0.0484 -0.0424 44 FE2 2pz -0.0013 0.2359 -0.0674 0.1372 0.5123 0.4641 -0.3867 -0.0161 0.1958 0.2325 45 FE2 2pz -0.0051 0.6988 0.3110 -0.1475 0.3075 -0.0036 -0.1590 -0.4773 4.0749 -0.0533 46 FE2 3d0 0.0000 0.0025 0.0006 -0.0007 -0.0026 -0.0030 0.0020 0.0006 -0.0013 -0.0033 47 FE2 3d0 0.0034 -0.0410 0.0022 0.0087 0.0434 0.0062 -0.0035 -0.0040 0.0058 0.0039 48 FE2 3d0 -0.0512 0.5507 -0.1539 0.0670 0.0474 0.1402 -0.0920 0.0700 -0.0353 0.2107 49 FE2 3d1+ -0.0043 -0.0004 -0.0008 0.0010 -0.0002 0.0025 0.0030 0.0012 0.0000 0.0000 50 FE2 3d1+ 0.0307 0.0022 -0.0073 -0.0135 0.0016 -0.0144 -0.0165 -0.0192 0.0006 0.0000 51 FE2 3d1+ 0.3462 0.1720 0.4463 -0.0579 0.0210 -0.1728 -0.2709 -0.5302 -0.0690 0.0051 52 FE2 3d2+ -0.0018 -0.0004 -0.0026 0.0016 -0.0005 0.0004 0.0007 0.0029 -0.0005 0.0000 53 FE2 3d2+ 0.0114 0.0076 0.0058 -0.0118 0.0037 -0.0045 -0.0063 -0.0115 0.0035 0.0001 54 FE2 3d2+ 0.1469 -0.1142 0.5691 -0.1352 -0.0074 -0.0943 -0.1918 -0.6351 -0.1070 0.0054 55 FE2 4f0 0.0009 -0.0023 -0.0002 0.0010 0.0044 -0.0006 0.0008 -0.0004 0.0022 -0.0030 56 FE2 4f1+ -0.0022 -0.0001 -0.0027 0.0012 -0.0004 -0.0010 -0.0006 -0.0014 0.0004 0.0001 57 FE2 4f2+ 0.0017 0.0011 -0.0018 0.0027 -0.0005 -0.0010 -0.0008 0.0023 0.0007 0.0000 58 FE2 4f3+ 0.0008 -0.0015 -0.0003 0.0004 0.0008 0.0023 -0.0021 0.0003 -0.0018 0.0032 59 H1 1s 0.1066 0.2513 -0.0511 0.0238 -0.0210 0.0369 0.0225 -0.0096 0.0089 0.0034 60 H1 1s -0.6250 -1.5778 1.0141 -0.0835 0.1423 -0.3406 -0.3147 0.2382 -0.1253 -0.1530 61 H23 1s -0.2243 0.3969 0.0147 -0.0285 -0.0173 0.0185 -0.0376 -0.0211 0.0063 0.0058 62 H23 1s 1.3714 -2.6431 -0.7718 0.1141 0.1090 -0.0785 0.4517 -0.0296 0.0295 -0.2849 63 O1 1s -0.1383 0.0681 -0.1955 -0.0007 -0.0104 0.0327 0.0707 -0.0432 0.0197 -0.0483 64 O1 1s -0.3316 0.3728 -0.7161 -0.0172 -0.0120 0.0786 0.2445 -0.1576 0.0785 -0.1313 65 O1 2px -0.0099 -0.0249 0.0186 0.0183 -0.0069 0.0120 0.0082 0.0027 -0.0019 -0.0147 66 O1 2px 0.1101 0.3146 -0.1482 -0.0473 -0.0189 0.0426 -0.0296 -0.0305 0.0228 0.1472 67 O1 2px 0.5701 1.4939 -2.6993 0.3185 -0.2807 0.8458 1.0494 -0.7181 0.2954 0.2140 68 O1 2pz -0.0118 -0.0014 -0.0072 0.0018 0.0049 0.0029 0.0026 0.0065 -0.0015 -0.0033 69 O1 2pz 0.0810 0.0149 0.0160 0.0504 0.0067 -0.0312 -0.0649 -0.0612 0.0397 0.0268 70 O1 2pz -0.3859 0.1135 0.3707 -0.3506 0.0869 0.0755 -0.1199 -1.6964 0.3572 -0.0768 71 O1 3d0 -0.0093 0.0090 0.0009 -0.0013 -0.0050 0.0060 -0.0066 0.0034 -0.0005 0.0017 72 O1 3d1+ -0.0004 0.0028 -0.0077 0.0042 -0.0037 -0.0057 0.0027 0.0280 -0.0011 -0.0066 73 O1 3d2+ 0.0032 -0.0250 -0.0004 0.0030 -0.0013 0.0016 0.0066 -0.0009 -0.0010 -0.0093 74 O23 1s 0.0713 0.1932 0.1723 -0.0036 -0.0080 -0.0369 -0.0455 0.0037 -0.0107 -0.0984 75 O23 1s 0.0624 0.8253 0.6421 0.0140 0.0106 -0.1387 -0.1082 0.0246 -0.0161 -0.2714 76 O23 2px 0.0069 0.0199 -0.0095 0.0131 -0.0014 0.0105 0.0173 -0.0095 0.0003 0.0148 77 O23 2px 0.0210 -0.2490 0.1134 -0.0541 0.0443 -0.1190 -0.0557 0.0727 -0.0061 -0.1470 78 O23 2px 1.4593 -1.6582 -2.4806 0.3769 -0.0628 0.5233 1.2558 -0.6488 0.0943 -0.1770 79 O23 2py -0.0267 0.0293 0.0259 0.0153 0.0036 0.0030 0.0085 0.0056 -0.0020 0.0252 80 O23 2py 0.2704 -0.4280 -0.1802 -0.0136 0.0320 -0.0672 0.1098 -0.0395 0.0187 -0.2507 81 O23 2py 0.7903 -2.4886 -1.3962 0.1952 0.0969 0.0642 0.7918 -0.2271 0.0887 -0.3266 82 O23 2pz 0.0233 0.0036 0.0076 0.0024 0.0096 -0.0006 -0.0052 -0.0033 -0.0026 -0.0064 83 O23 2pz -0.1673 -0.0351 -0.0183 -0.0439 0.0473 0.0746 0.0273 0.0255 0.0749 0.0535 84 O23 2pz 0.4808 0.7840 -0.1050 0.2549 0.2074 0.1498 -0.0368 1.2659 1.1068 -0.2093 85 O23 3d2- 0.0060 -0.0436 -0.0193 -0.0045 0.0014 -0.0061 0.0033 0.0000 -0.0033 -0.0159 86 O23 3d1- -0.0049 0.0035 -0.0090 -0.0009 0.0067 0.0109 0.0003 0.0166 0.0089 0.0111 87 O23 3d0 0.0067 0.0137 -0.0061 -0.0008 -0.0106 0.0140 -0.0090 -0.0047 -0.0001 0.0036 88 O23 3d1+ 0.0101 0.0053 -0.0044 0.0156 0.0034 -0.0061 -0.0129 0.0198 0.0036 0.0061 89 O23 3d2+ -0.0088 0.0149 -0.0384 -0.0011 0.0001 0.0082 0.0094 -0.0066 -0.0002 0.0092 90 N12 1s -0.0272 0.0582 0.0357 0.0032 -0.0390 -0.0191 -0.0419 0.1520 0.1555 -0.0025 91 N12 2px 0.2690 0.0148 0.1132 0.0151 0.0039 -0.0084 -0.0123 0.1201 0.0083 0.0004 92 N12 2px -0.7529 0.0162 -0.5804 -0.0605 0.0197 0.1233 0.1667 -0.6610 -0.0028 0.0319 93 N12 2py -0.0254 -0.0898 -0.0242 -0.0011 0.0047 -0.0072 0.0119 0.0203 0.0185 0.0025 94 N12 2py 0.1428 0.4469 0.0808 0.0032 0.0842 0.0932 0.0220 -0.1576 -0.0586 0.0452 95 N12 2pz -0.1624 0.1044 0.0214 0.0078 0.0143 -0.0068 -0.0298 0.0130 0.0981 0.0020 96 N12 2pz 0.4373 -0.4013 -0.1869 -0.0260 0.0548 0.0665 0.2492 -0.1842 -0.5591 0.0269 97 N3 1s 0.0460 -0.0228 -0.0145 -0.0278 -0.0323 0.0237 0.0125 -0.1526 0.0920 -0.0015 98 N3 2px 0.0722 0.1385 0.0323 -0.0030 -0.0126 0.0225 0.0092 0.0310 0.0049 0.0007 99 N3 2px -0.0755 -0.4839 -0.2060 -0.0236 -0.0421 0.0159 0.0904 -0.2583 -0.0043 -0.0325 100 N3 2pz 0.0485 0.0215 -0.0108 -0.0150 -0.0074 0.0173 0.0118 -0.0677 0.0599 0.0006 101 N3 2pz 0.0089 -0.0154 0.1353 0.0964 0.0695 -0.1420 -0.1035 0.4036 -0.3001 0.0090 102 N45 1s 0.0394 0.0698 0.0758 -0.0410 0.0297 0.0072 -0.0536 -0.1153 -0.1730 0.0138 103 N45 2px 0.5078 0.0298 0.1395 0.0011 -0.0029 -0.0309 -0.0455 -0.0973 -0.0272 0.0025 104 N45 2px -1.1126 0.0238 -0.7089 0.0770 -0.0425 0.1090 0.2699 0.4291 0.1414 0.0492 105 N45 2py -0.0069 -0.0257 -0.0167 0.0016 0.0095 -0.0058 0.0040 0.0007 -0.0317 0.0027 106 N45 2py 0.0454 0.1323 -0.0537 0.0709 -0.1155 -0.0257 0.0770 0.0383 0.1321 0.0898 107 N45 2pz 0.2979 -0.0093 -0.0151 0.0242 0.0173 0.0103 -0.0130 0.0114 0.0739 -0.0041 108 N45 2pz -0.6845 0.0618 0.1528 -0.1416 -0.0047 0.0412 -0.0716 -0.1040 -0.4944 -0.0254 109 N6 1s -0.0252 0.0296 -0.1169 0.0631 -0.0019 0.0402 0.0434 0.1203 -0.0614 0.0057 110 N6 2px 0.2362 0.0681 0.0535 0.0007 -0.0032 -0.0152 -0.0316 -0.0417 0.0131 -0.0015 111 N6 2px -0.4624 -0.2237 -0.3603 0.1150 0.0167 0.1174 0.1435 0.1987 -0.0215 -0.0523 112 N6 2pz -0.3092 -0.0895 0.0384 -0.0274 0.0154 0.0094 -0.0112 -0.0307 0.0258 -0.0020 113 N6 2pz 0.7346 0.2591 -0.2951 0.1964 -0.0499 0.0340 0.0481 0.2113 -0.1784 -0.0136 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4716 0.0258 0.0731 2 FE1 1s -1.5389 0.0328 0.0944 3 FE1 1s 1.0047 -0.0353 -0.0873 4 FE1 1s -1.0860 0.0882 0.4131 5 FE1 1s 2.2001 3.4240 -7.1181 6 FE1 1s -0.1089 0.1666 -5.0739 7 FE1 2px -0.0064 -0.0031 0.0028 8 FE1 2px -0.0054 -0.0028 0.0024 9 FE1 2px 0.0048 0.0032 -0.0019 10 FE1 2px -0.0169 0.0014 0.0284 11 FE1 2px -0.0139 -0.2206 -0.0076 12 FE1 2pz -0.0065 -0.0354 0.0017 13 FE1 2pz 0.0054 -0.0295 0.0015 14 FE1 2pz -0.0351 0.0280 -0.0030 15 FE1 2pz 0.4867 -0.0634 0.1191 16 FE1 2pz -0.5487 -1.2752 3.8968 17 FE1 3d0 0.0095 0.0003 -0.0007 18 FE1 3d0 -0.0516 -0.0086 0.0000 19 FE1 3d0 -0.3964 0.1386 0.2483 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0026 0.0021 0.0010 22 FE1 3d1+ 0.0060 0.0519 -0.0103 23 FE1 3d2+ 0.0001 0.0004 -0.0007 24 FE1 3d2+ -0.0016 -0.0027 0.0036 25 FE1 3d2+ 0.0032 -0.0203 -0.0346 26 FE1 4f0 0.0010 -0.0012 -0.0001 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ -0.0001 -0.0001 -0.0001 29 FE1 4f3+ -0.0041 -0.0012 0.0007 30 FE2 1s 0.8711 0.0014 -0.0250 31 FE2 1s 0.9200 0.0049 -0.0377 32 FE2 1s -0.6101 -0.0122 0.0410 33 FE2 1s 0.7264 0.2183 -0.3964 34 FE2 1s -2.0594 -1.4118 7.4972 35 FE2 1s 0.0788 -2.1016 4.6855 36 FE2 2px 0.0007 0.0043 0.0026 37 FE2 2px 0.0006 0.0039 0.0022 38 FE2 2px -0.0007 -0.0042 -0.0016 39 FE2 2px -0.0043 0.0457 0.0144 40 FE2 2px 0.0481 0.0639 -0.0483 41 FE2 2pz -0.0098 0.0086 0.0095 42 FE2 2pz -0.0027 0.0058 0.0093 43 FE2 2pz -0.0148 -0.0007 -0.0136 44 FE2 2pz 0.3737 -0.1244 0.1283 45 FE2 2pz -0.6519 -1.2353 4.0691 46 FE2 3d0 -0.0098 0.0001 0.0020 47 FE2 3d0 0.0630 -0.0102 -0.0128 48 FE2 3d0 0.3111 0.2189 -0.1043 49 FE2 3d1+ 0.0000 0.0008 -0.0004 50 FE2 3d1+ -0.0001 -0.0037 0.0022 51 FE2 3d1+ 0.0065 0.0328 -0.0098 52 FE2 3d2+ 0.0002 0.0002 -0.0005 53 FE2 3d2+ -0.0014 -0.0010 0.0031 54 FE2 3d2+ 0.0187 0.0061 -0.0221 55 FE2 4f0 0.0039 0.0003 0.0002 56 FE2 4f1+ 0.0000 0.0001 0.0001 57 FE2 4f2+ -0.0001 0.0000 0.0001 58 FE2 4f3+ 0.0015 -0.0010 -0.0007 59 H1 1s -0.0016 0.0100 -0.0003 60 H1 1s 0.0597 -0.1558 -0.0467 61 H23 1s -0.0004 0.0175 -0.0050 62 H23 1s 0.0654 -0.2328 -0.0095 63 O1 1s 0.0107 -0.0225 -0.0015 64 O1 1s 0.0352 -0.0376 0.0022 65 O1 2px 0.0040 0.0047 -0.0011 66 O1 2px -0.0517 -0.0079 0.0149 67 O1 2px -0.0918 0.4555 0.1306 68 O1 2pz -0.0084 0.0011 0.0024 69 O1 2pz 0.0964 -0.0087 -0.0139 70 O1 2pz -0.3775 -0.0995 0.5871 71 O1 3d0 -0.0028 -0.0011 -0.0004 72 O1 3d1+ -0.0211 0.0017 -0.0021 73 O1 3d2+ 0.0027 -0.0013 -0.0011 74 O23 1s 0.0264 -0.0584 -0.0187 75 O23 1s 0.0900 -0.1243 -0.0507 76 O23 2px -0.0036 -0.0031 -0.0004 77 O23 2px 0.0479 -0.0012 -0.0044 78 O23 2px 0.0286 -0.2289 -0.0535 79 O23 2py -0.0057 -0.0077 0.0004 80 O23 2py 0.0756 0.0168 -0.0084 81 O23 2py 0.0620 -0.5689 -0.0430 82 O23 2pz -0.0166 0.0019 0.0052 83 O23 2pz 0.1885 -0.0169 -0.0315 84 O23 2pz -0.8010 -0.3835 1.2022 85 O23 3d2- 0.0050 -0.0024 -0.0027 86 O23 3d1- 0.0354 -0.0065 0.0044 87 O23 3d0 -0.0054 -0.0010 -0.0002 88 O23 3d1+ 0.0203 -0.0024 0.0015 89 O23 3d2+ -0.0021 0.0037 -0.0002 90 N12 1s -0.0426 -0.1016 -0.0049 91 N12 2px -0.0058 -0.0246 -0.0182 92 N12 2px -0.0461 0.1478 0.1264 93 N12 2py -0.0057 -0.0370 -0.0271 94 N12 2py -0.0903 0.2222 0.1737 95 N12 2pz -0.0120 -0.0405 0.0095 96 N12 2pz 0.0151 0.1904 -0.1557 97 N3 1s -0.0214 -0.0459 0.0066 98 N3 2px -0.0033 0.0138 0.0109 99 N3 2px 0.0707 -0.0826 -0.0911 100 N3 2pz -0.0099 -0.0231 0.0066 101 N3 2pz 0.0172 0.0872 -0.0910 102 N45 1s 0.0408 -0.0653 -0.0261 103 N45 2px 0.0032 -0.0254 0.0052 104 N45 2px 0.0249 0.1576 -0.0305 105 N45 2py 0.0026 -0.0399 0.0111 106 N45 2py 0.0652 0.2453 -0.0701 107 N45 2pz -0.0105 0.0067 0.0172 108 N45 2pz 0.0408 0.0256 -0.1969 109 N6 1s 0.0175 -0.0345 -0.0128 110 N6 2px -0.0017 0.0252 -0.0079 111 N6 2px -0.0402 -0.1479 0.0491 112 N6 2pz -0.0033 -0.0008 0.0109 113 N6 2pz 0.0098 0.0262 -0.0990 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9871 1.9852 1.9735 1.9707 1.9705 1.9662 1.0099 1 FE1 2py 0.0681 0.0319 -0.0083 0.0804 -0.0002 -0.0083 0.0039 0.0137 0.0063 -0.0003 2 FE1 2py 0.4473 0.2103 -0.0548 0.5349 -0.0010 -0.0567 0.0265 0.0942 0.0433 -0.0022 3 FE1 2py 0.2315 0.1079 -0.0117 0.3046 -0.0039 -0.0217 0.0126 0.0452 0.0166 0.0022 4 FE1 2py 0.0282 -0.0138 0.0006 -0.0062 0.0342 0.0082 -0.0156 -0.0549 -0.0743 0.0263 5 FE1 2py 0.1340 0.0908 -0.1020 -0.1887 -0.0537 -0.0081 0.0024 0.0023 0.0195 -0.0195 6 FE1 3d2- 0.0093 0.0081 -0.0231 -0.0186 -0.0015 0.0192 0.0125 0.0483 0.0239 -0.2799 7 FE1 3d2- 0.0188 0.0125 -0.0243 -0.0282 -0.0045 0.0189 0.0074 0.0283 0.0179 -0.0918 8 FE1 3d2- 0.0387 -0.0069 -0.0544 -0.0452 0.0697 -0.0494 0.0019 0.0063 -0.0057 -0.0029 9 FE1 3d1- 0.0105 0.0148 -0.0320 -0.0272 -0.0025 -0.0329 0.0135 0.0495 0.0125 0.5525 10 FE1 3d1- 0.0254 0.0218 -0.0364 -0.0420 -0.0051 -0.0239 0.0071 0.0250 0.0156 0.1763 11 FE1 3d1- 0.1151 0.0817 -0.0820 -0.1672 -0.0644 0.0017 0.0110 0.0375 0.0616 -0.0550 12 FE1 4f3- 0.0003 0.0001 -0.0002 -0.0003 -0.0001 0.0000 0.0017 -0.0004 0.0000 -0.0001 13 FE1 4f2- 0.0011 0.0002 0.0005 -0.0003 0.0000 -0.0012 -0.0005 -0.0021 -0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0016 0.0008 -0.0033 0.0001 0.0010 -0.0003 -0.0013 0.0009 -0.0003 15 FE2 2py 0.0228 -0.0825 -0.0358 0.0100 -0.0626 -0.0075 -0.0002 0.0007 -0.0167 0.0007 16 FE2 2py 0.1503 -0.5455 -0.2376 0.0665 -0.4214 -0.0518 -0.0014 0.0049 -0.1167 0.0051 17 FE2 2py 0.0757 -0.2770 -0.1089 0.0351 -0.2242 -0.0166 0.0007 0.0033 -0.0405 -0.0048 18 FE2 2py 0.0451 -0.0229 -0.0196 -0.0426 0.0523 0.0363 0.0023 0.0315 0.1446 -0.0241 19 FE2 2py 0.0048 -0.1181 -0.0554 0.0443 0.2443 -0.0320 -0.0090 -0.0258 -0.0124 0.0278 20 FE2 3d2- 0.0018 -0.0116 -0.0180 0.0067 0.0403 0.0413 -0.0027 0.0073 -0.0920 0.1724 21 FE2 3d2- 0.0000 -0.0167 -0.0162 0.0093 0.0454 0.0288 -0.0020 0.0022 -0.0577 0.0473 22 FE2 3d2- 0.0629 0.0013 -0.0629 -0.0715 0.0498 0.0103 -0.0025 0.0127 -0.0273 -0.0038 23 FE2 3d1- 0.0031 0.0185 0.0346 -0.0076 -0.0643 0.0537 -0.0015 -0.0142 0.0998 0.6247 24 FE2 3d1- 0.0009 0.0278 0.0333 -0.0094 -0.0754 0.0354 0.0008 -0.0033 0.0583 0.1346 25 FE2 3d1- 0.0305 0.0972 0.0155 -0.0767 -0.1810 0.0546 0.0022 0.0367 0.0791 -0.0687 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0018 -0.0004 0.0000 -0.0001 27 FE2 4f2- -0.0006 0.0011 -0.0002 0.0001 -0.0011 0.0014 0.0002 0.0010 -0.0020 -0.0001 28 FE2 4f1- 0.0005 -0.0007 0.0003 0.0000 0.0002 0.0007 -0.0004 -0.0015 0.0003 -0.0007 29 H23 1s -0.0450 0.0319 -0.1465 0.0406 0.0014 0.0848 -0.0652 -0.2753 0.1441 -0.0023 30 H23 1s -0.0837 0.0144 0.0742 0.0965 -0.1136 0.0398 -0.0293 -0.1055 0.0630 -0.0058 31 O1 2py 0.0274 -0.0156 0.0035 -0.0046 0.0091 0.4537 0.3700 0.0425 -0.0645 -0.0015 32 O1 2py 0.0128 -0.0129 0.0106 0.0080 -0.0005 0.3756 0.3139 0.0365 -0.0587 0.0032 33 O1 2py -0.0821 0.0108 0.0946 0.0902 -0.1097 0.0934 0.0888 0.0090 -0.0109 0.0015 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0010 0.0038 0.0009 -0.0010 0.0008 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0002 -0.0004 -0.0020 -0.0018 -0.0002 0.0004 -0.0010 36 O23 1s 0.2741 -0.1695 0.5157 -0.1388 0.0336 -0.0209 -0.0196 -0.0839 0.0544 -0.0079 37 O23 1s -0.3938 0.2154 -0.5390 0.2326 -0.1233 0.0864 0.0384 0.1779 -0.0788 0.0006 38 O23 2px -0.0361 0.0177 0.0314 -0.0110 -0.0122 -0.4656 0.6495 0.0305 -0.1332 0.0119 39 O23 2px -0.0430 0.0217 0.0224 0.0009 -0.0272 -0.3809 0.5446 0.0272 -0.1070 0.0024 40 O23 2px 0.0144 0.0073 -0.0041 -0.0248 0.0032 -0.0915 0.1400 -0.0128 -0.0233 -0.0097 41 O23 2py -0.0109 0.0022 0.0535 -0.0260 -0.0042 0.0669 -0.2149 0.6600 -0.2855 0.0162 42 O23 2py -0.0511 0.0164 0.0572 0.0184 -0.0534 0.0591 -0.1823 0.5568 -0.2406 0.0098 43 O23 2py -0.1364 0.0203 0.1737 0.1402 -0.1912 0.0293 -0.0588 0.1236 -0.0459 -0.0134 44 O23 2pz -0.0448 -0.0707 -0.0441 0.0067 0.0247 -0.0338 0.1168 0.3648 0.6959 -0.0618 45 O23 2pz -0.0520 -0.0918 -0.0293 0.0365 0.0654 -0.0405 0.0961 0.2919 0.5586 -0.0524 46 O23 2pz 0.1069 0.1398 -0.0551 -0.1879 -0.2135 0.0487 0.0322 0.1070 0.1316 -0.0689 47 O23 3d2- -0.0097 0.0058 -0.0172 0.0053 -0.0016 0.0069 -0.0071 -0.0121 0.0068 0.0007 48 O23 3d1- -0.0019 -0.0051 0.0008 0.0021 0.0040 -0.0006 0.0011 -0.0043 0.0010 0.0032 49 O23 3d0 0.0009 -0.0002 0.0082 -0.0018 -0.0015 -0.0023 0.0024 0.0123 -0.0124 -0.0006 50 O23 3d1+ -0.0018 -0.0039 0.0000 0.0016 0.0028 0.0023 -0.0034 0.0000 0.0012 0.0029 51 O23 3d2+ 0.0045 -0.0029 0.0102 -0.0032 0.0007 -0.0033 -0.0032 0.0116 -0.0049 0.0005 52 N12 1s 0.0730 0.0379 -0.0593 -0.0956 -0.0058 -0.0104 0.0019 0.0054 0.0079 -0.0073 53 N12 2px -0.1821 -0.0930 0.1484 0.2429 0.0117 0.0262 -0.0017 -0.0113 -0.0168 0.0167 54 N12 2px -0.1823 -0.0909 0.1549 0.2440 0.0006 0.0337 -0.0091 -0.0140 -0.0162 0.0319 55 N12 2py -0.3101 -0.1583 0.2540 0.4145 0.0199 0.0435 -0.0093 -0.0223 -0.0337 0.0373 56 N12 2py -0.3935 -0.2002 0.3146 0.5227 0.0275 0.0495 -0.0059 -0.0209 -0.0386 0.0703 57 N12 2pz -0.2593 -0.1320 0.2112 0.3456 0.0164 0.0311 -0.0060 -0.0175 -0.0239 0.0335 58 N12 2pz -0.3062 -0.1626 0.2458 0.4125 0.0368 0.0380 -0.0098 -0.0282 -0.0531 0.0609 59 N3 2py 0.0024 0.0012 -0.0012 -0.0028 -0.0002 -0.0008 0.0007 -0.0022 -0.0023 0.0041 60 N3 2py -0.0390 -0.0225 0.0226 0.0505 0.0147 -0.0035 -0.0012 0.0046 -0.0039 0.0071 61 N45 1s 0.0138 -0.0544 -0.0369 0.0072 0.1195 -0.0124 -0.0013 -0.0044 -0.0150 0.0134 62 N45 2px -0.0354 0.1337 0.0914 -0.0156 -0.3012 0.0301 0.0051 0.0080 0.0307 -0.0351 63 N45 2px -0.0499 0.1241 0.1014 0.0041 -0.2911 0.0169 0.0065 0.0063 0.0377 -0.0394 64 N45 2py -0.0606 0.2280 0.1561 -0.0271 -0.5154 0.0489 0.0040 0.0178 0.0613 -0.0650 65 N45 2py -0.0798 0.2973 0.1957 -0.0354 -0.6590 0.0579 0.0045 0.0248 0.0622 -0.0970 66 N45 2pz 0.0503 -0.1875 -0.1280 0.0218 0.4220 -0.0342 -0.0036 -0.0108 -0.0454 0.0540 67 N45 2pz 0.0345 -0.2094 -0.1257 0.0491 0.4616 -0.0726 -0.0053 -0.0369 -0.0727 0.0805 68 N6 2py 0.0004 -0.0021 -0.0012 0.0001 0.0040 -0.0017 0.0018 0.0008 0.0037 -0.0019 69 N6 2py 0.0042 0.0364 0.0075 -0.0202 -0.0679 0.0138 0.0008 0.0056 -0.0037 -0.0134 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0060 0.9992 0.9953 0.0216 0.0192 0.0182 0.0136 0.0092 0.0070 0.0063 1 FE1 2py 0.0006 -0.0014 0.0010 0.0073 0.0088 0.0174 -0.0001 0.0363 0.0062 -0.0323 2 FE1 2py 0.0043 -0.0100 0.0073 0.0588 0.0725 0.1428 -0.0009 0.3212 0.0558 -0.3014 3 FE1 2py -0.0051 0.0021 -0.0022 -0.0195 -0.0049 -0.0335 0.0007 -0.1894 -0.0483 0.2379 4 FE1 2py 0.0032 0.0433 0.0053 0.0012 -0.2049 -0.3740 0.0058 -0.3811 0.0236 0.6042 5 FE1 2py 0.0304 -0.0427 0.0210 0.0144 0.0298 0.0202 0.0030 -0.0520 0.1415 -0.0898 6 FE1 3d2- -0.5595 0.5586 0.2794 0.0858 -0.0113 -0.0172 -0.0037 -0.1743 -0.1956 -0.3536 7 FE1 3d2- -0.1674 0.1623 0.0870 -0.0652 -0.0141 -0.0012 0.0032 0.2312 0.2587 0.6919 8 FE1 3d2- 0.0467 -0.0094 0.0381 0.0758 0.0293 0.0483 -0.0052 0.0693 0.1376 -0.0193 9 FE1 3d1- -0.2924 0.2946 -0.5525 -0.0632 0.0421 -0.0275 0.0028 -0.0959 0.4177 -0.2636 10 FE1 3d1- -0.0882 0.0850 -0.1754 0.0293 -0.0664 0.0127 -0.0035 0.1405 -0.7590 0.5879 11 FE1 3d1- 0.0405 -0.0929 0.0142 -0.0497 0.1268 0.2003 -0.0015 0.0731 -0.0713 -0.2925 12 FE1 4f3- 0.0000 -0.0001 0.0001 0.0001 0.0001 0.0002 0.0104 0.0001 -0.0001 -0.0002 13 FE1 4f2- -0.0004 0.0002 0.0000 0.0049 0.0004 0.0018 -0.0001 -0.0049 0.0037 -0.0019 14 FE1 4f1- -0.0001 -0.0003 0.0002 -0.0028 0.0027 0.0060 0.0002 -0.0015 0.0126 -0.0070 15 FE2 2py 0.0005 0.0011 0.0016 0.0180 -0.0055 -0.0197 0.0001 0.0300 0.0222 0.0131 16 FE2 2py 0.0040 0.0081 0.0115 0.1449 -0.0443 -0.1607 0.0011 0.2600 0.1993 0.1201 17 FE2 2py -0.0054 -0.0028 -0.0040 -0.0382 0.0155 0.0405 0.0015 -0.1597 -0.1479 -0.0905 18 FE2 2py 0.0106 -0.0471 -0.0177 -0.3619 0.1204 0.5200 -0.0301 -0.3813 -0.3721 -0.3914 19 FE2 2py 0.0271 0.0406 0.0248 0.0629 -0.0272 0.0074 -0.0096 -0.1085 0.0237 0.0183 20 FE2 3d2- -0.6224 -0.6202 0.1660 0.0667 0.0224 0.1051 0.0011 -0.1295 0.0315 0.2124 21 FE2 3d2- -0.1349 -0.1285 0.0426 -0.0639 -0.0210 -0.1027 -0.0009 0.1983 -0.0848 -0.3924 22 FE2 3d2- 0.0466 0.0004 0.0238 -0.0524 -0.0041 -0.1280 -0.0142 0.1179 0.0922 -0.1140 23 FE2 3d1- 0.1735 0.1715 0.6195 0.0748 -0.0124 0.0027 -0.0031 0.1036 -0.2163 -0.0760 24 FE2 3d1- 0.0309 0.0276 0.1304 -0.0579 0.0163 -0.0024 0.0050 -0.1757 0.4167 0.1803 25 FE2 3d1- -0.0236 -0.0853 -0.0507 -0.2434 0.0683 0.1976 -0.0249 -0.0184 -0.0810 -0.2594 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0096 0.0000 -0.0001 -0.0001 27 FE2 4f2- 0.0010 0.0008 0.0000 -0.0044 -0.0001 -0.0030 0.0001 0.0090 -0.0004 -0.0046 28 FE2 4f1- -0.0003 0.0000 -0.0005 -0.0008 -0.0018 -0.0042 0.0002 -0.0073 0.0130 -0.0029 29 H23 1s -0.0379 0.0041 -0.0431 -0.0356 -0.5308 0.2222 -0.0057 0.1762 -0.1024 -0.0152 30 H23 1s -0.0772 0.0092 -0.0680 -0.0936 -0.6549 0.2647 -0.0161 0.1458 -0.0595 0.0107 31 O1 2py 0.0472 0.0110 -0.0666 0.6295 -0.0532 0.2200 -0.5509 -0.2001 0.0531 0.0102 32 O1 2py 0.0395 0.0101 -0.0633 -0.3630 0.0458 -0.1587 0.5206 0.2479 -0.1464 -0.0263 33 O1 2py -0.0409 0.0040 -0.0436 -0.1754 0.0273 -0.0735 0.3454 0.1947 -0.1702 0.0351 34 O1 3d2- 0.0009 -0.0002 -0.0013 0.0126 0.0080 -0.0031 0.0422 0.0586 -0.1128 -0.0089 35 O1 3d1- -0.0006 0.0007 0.0007 0.0108 -0.0045 -0.0077 -0.0048 -0.0026 0.0733 0.1463 36 O23 1s -0.0872 0.0118 -0.0634 0.1939 -0.3415 0.1351 -0.0014 1.1085 -0.0444 -0.0722 37 O23 1s 0.1358 -0.0333 0.0819 -0.1517 0.2575 -0.0373 -0.0072 0.2378 0.1073 -0.1413 38 O23 2px 0.0088 -0.0111 0.1062 -0.7398 -0.4714 0.0034 -0.9122 0.0000 0.0986 -0.0478 39 O23 2px 0.0190 -0.0170 0.1042 0.3638 0.0641 0.1210 0.8517 -0.0940 0.0989 -0.0313 40 O23 2px 0.0316 -0.0074 0.0336 0.2036 -0.0219 0.0518 0.5462 0.0155 0.0957 -0.0309 41 O23 2py 0.1110 0.0042 0.0496 0.0295 -0.9408 0.4555 0.5262 -0.4184 0.2503 -0.0820 42 O23 2py 0.1134 -0.0075 0.0528 -0.1269 0.2133 -0.1188 -0.5013 0.3539 -0.0859 -0.0787 43 O23 2py -0.0287 -0.0088 -0.0295 -0.0630 0.0425 -0.0582 -0.3339 0.4457 -0.1794 0.0018 44 O23 2pz -0.0235 -0.1806 -0.0383 0.2730 -0.4690 -1.0553 -0.0100 -0.1371 -0.0736 -0.2574 45 O23 2pz -0.0075 -0.1617 -0.0255 -0.0790 0.2727 0.5630 0.0135 0.1328 0.1384 0.0594 46 O23 2pz 0.0146 -0.1184 -0.0097 -0.1929 0.2307 0.2474 0.0149 0.1888 0.1668 0.0316 47 O23 3d2- -0.0030 0.0010 -0.0044 0.0032 -0.0549 0.0204 -0.0437 0.1253 -0.1819 0.0242 48 O23 3d1- -0.0024 0.0058 -0.0001 0.0037 -0.0123 -0.0128 0.0049 -0.0295 -0.0030 0.1314 49 O23 3d0 0.0011 0.0011 0.0041 -0.0059 0.0348 -0.0426 0.0002 0.1007 0.2152 -0.0366 50 O23 3d1+ -0.0007 0.0023 -0.0009 -0.0117 -0.0010 0.0026 -0.0109 -0.0144 -0.0870 -0.0939 51 O23 3d2+ 0.0029 -0.0008 0.0011 0.0120 0.0428 -0.0160 -0.0696 -0.0015 -0.0245 -0.0224 52 N12 1s 0.0105 -0.0140 0.0080 0.0151 0.0058 0.0234 -0.0002 0.0368 0.0132 -0.0302 53 N12 2px -0.0360 0.0430 -0.0191 -0.0350 -0.0144 -0.0474 0.0095 -0.0505 -0.0234 0.1249 54 N12 2px -0.0591 0.0569 -0.0439 -0.0376 -0.0462 -0.0476 -0.0157 -0.0192 -0.1670 0.2173 55 N12 2py -0.0583 0.0717 -0.0405 -0.0532 -0.0360 -0.0986 -0.0044 -0.1147 -0.0947 0.2058 56 N12 2py -0.1138 0.1326 -0.0737 -0.0365 -0.0713 -0.0858 0.0090 0.0931 -0.2159 0.4551 57 N12 2pz -0.0473 0.0566 -0.0359 -0.0326 -0.0240 -0.0635 0.0004 -0.0910 -0.0901 0.1548 58 N12 2pz -0.0892 0.1166 -0.0533 -0.0240 -0.0963 -0.1380 0.0006 0.0246 -0.1365 0.4401 59 N3 2py 0.0020 -0.0013 -0.0036 0.0037 -0.0054 -0.0080 0.0049 -0.0135 -0.0251 -0.0054 60 N3 2py -0.0059 0.0164 0.0013 0.0100 0.0069 0.0007 -0.0092 0.0637 0.0363 0.0365 61 N45 1s 0.0127 0.0155 0.0149 0.0319 -0.0121 -0.0234 0.0003 0.0306 0.0576 0.0325 62 N45 2px -0.0395 -0.0436 -0.0392 -0.0672 0.0196 0.0392 0.0095 -0.0410 -0.1237 -0.0925 63 N45 2px -0.0518 -0.0441 -0.0505 -0.0127 0.0123 0.0783 0.0098 -0.0191 -0.0950 -0.0114 64 N45 2py -0.0647 -0.0743 -0.0710 -0.1165 0.0435 0.0979 -0.0071 -0.0872 -0.2282 -0.1453 65 N45 2py -0.1001 -0.1149 -0.1036 -0.0846 0.0190 0.0641 -0.0098 0.1059 -0.1193 -0.1421 66 N45 2pz 0.0521 0.0575 0.0577 0.0736 -0.0283 -0.0699 0.0010 0.0737 0.1822 0.1075 67 N45 2pz 0.0719 0.1008 0.0801 0.1988 -0.0489 -0.1138 0.0151 -0.0582 0.1318 0.2118 68 N6 2py 0.0020 0.0008 -0.0014 0.0005 0.0045 0.0148 0.0057 -0.0085 -0.0074 0.0075 69 N6 2py -0.0046 -0.0181 -0.0071 -0.0311 -0.0016 -0.0376 -0.0017 0.0693 0.0198 -0.0632 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0047 0.0039 0.0037 0.0034 0.0032 0.0031 0.0031 0.0028 1 FE1 2py -0.0393 0.0049 -0.0428 0.0312 0.0002 -0.0133 -0.0004 0.0029 0.0002 0.0314 2 FE1 2py -0.3693 0.0441 -0.4160 0.3116 0.0040 -0.1324 -0.0033 0.0216 0.0024 0.3430 3 FE1 2py 0.3192 -0.0459 0.4027 -0.3516 -0.0058 0.1569 0.0049 -0.0418 -0.0019 -0.4190 4 FE1 2py 0.4587 -0.1799 0.4790 0.2643 -0.5589 0.2157 0.0096 -0.1688 0.0118 0.4477 5 FE1 2py 0.1770 -0.1526 0.1203 0.0597 0.2894 -0.0565 -0.0029 0.0325 -0.0012 0.0141 6 FE1 3d2- -0.0551 -0.3023 0.0479 -0.0506 -0.0277 -0.0305 -0.0010 -0.0048 0.0003 0.1780 7 FE1 3d2- 0.0303 0.6457 -0.0698 0.0790 -0.0367 0.0412 0.0004 0.0417 -0.0027 -0.4274 8 FE1 3d2- -0.0309 0.0682 -0.0866 -0.0751 -0.0002 -0.0338 -0.0049 0.0362 -0.0009 0.3030 9 FE1 3d1- 0.2026 0.0186 -0.1645 0.0431 -0.0480 0.0343 0.0023 -0.0303 0.0012 -0.1002 10 FE1 3d1- -0.4541 0.0812 0.3309 -0.1472 -0.0554 -0.1286 -0.0088 0.1239 -0.0062 0.2232 11 FE1 3d1- -0.0469 -0.0126 -0.0339 -0.2151 0.1371 -0.0595 0.0063 -0.1087 0.0040 -0.3749 12 FE1 4f3- 0.0002 0.0000 0.0005 0.0003 0.0010 -0.0005 0.0160 -0.0018 -0.0628 -0.0001 13 FE1 4f2- 0.0029 0.0114 0.0051 -0.0309 -0.0138 -0.0114 -0.0017 0.0307 -0.0019 -0.0664 14 FE1 4f1- -0.0217 -0.0008 0.0270 -0.0613 0.0029 -0.0357 -0.0038 0.0531 -0.0029 0.0727 15 FE2 2py 0.0114 -0.0470 0.0199 0.0241 -0.0112 0.0146 -0.0004 0.0109 -0.0006 -0.0121 16 FE2 2py 0.1043 -0.4380 0.1853 0.2337 -0.1085 0.1502 -0.0033 0.1048 -0.0053 -0.1313 17 FE2 2py -0.0866 0.3802 -0.1849 -0.2609 0.1141 -0.1728 0.0043 -0.1325 0.0066 0.1547 18 FE2 2py -0.2335 0.6142 -0.2419 0.1923 0.1754 -0.4716 0.0151 -0.3392 0.0141 -0.3448 19 FE2 2py -0.2120 0.1282 -0.1285 0.0050 0.0007 0.3468 -0.0023 0.1396 -0.0047 0.0858 20 FE2 3d2- -0.0047 -0.2025 -0.2984 -0.0615 -0.0478 0.0309 0.0006 0.0120 -0.0007 -0.1001 21 FE2 3d2- 0.0993 0.4287 0.6266 0.1125 0.0785 -0.1868 -0.0036 -0.0214 0.0008 0.2328 22 FE2 3d2- -0.0364 -0.0394 0.1630 -0.0255 0.0083 0.0166 -0.0021 0.0584 -0.0035 -0.1876 23 FE2 3d1- 0.3599 0.1421 -0.1461 -0.0424 -0.0530 -0.0529 -0.0011 0.0170 -0.0007 -0.0528 24 FE2 3d1- -0.7878 -0.3281 0.2147 0.1197 0.1604 0.3100 0.0069 -0.0599 0.0037 0.1204 25 FE2 3d1- -0.0457 0.1326 0.1013 0.2201 0.0987 -0.1690 -0.0003 0.0306 -0.0021 -0.2922 26 FE2 4f3- 0.0004 -0.0001 0.0003 0.0004 0.0000 0.0001 -0.0502 -0.0037 -0.0193 -0.0008 27 FE2 4f2- 0.0062 -0.0101 0.0001 0.0304 0.0011 0.0314 0.0022 -0.0243 0.0018 -0.0294 28 FE2 4f1- -0.0014 0.0166 -0.0100 -0.0381 -0.0100 -0.0158 -0.0021 0.0294 -0.0017 0.0068 29 H23 1s 0.0701 -0.1662 -0.0915 0.3840 0.0240 0.0770 0.0020 -0.0354 0.0004 -0.0527 30 H23 1s 0.0471 -0.1196 -0.0342 0.2345 -0.0503 -0.0082 0.0057 -0.0894 0.0030 -0.0465 31 O1 2py 0.0036 0.1627 0.1099 0.0615 0.0055 -0.0306 0.0274 0.0625 0.0722 -0.0175 32 O1 2py -0.0145 -0.2936 -0.1955 -0.1717 -0.0088 0.0489 -0.0503 -0.1072 -0.1281 0.0365 33 O1 2py 0.0073 -0.1693 -0.1195 -0.0946 -0.1122 -0.1113 0.0726 0.0248 0.1568 -0.1032 34 O1 3d2- 0.0026 -0.1838 -0.1640 -0.2516 -0.0929 -0.1316 0.2286 0.3109 0.4926 -0.2001 35 O1 3d1- 0.1479 -0.0105 -0.1780 -0.0215 0.0268 -0.1276 0.5159 -0.0111 -0.2442 0.6630 36 O23 1s 0.0655 0.0587 0.0730 -0.4921 0.4696 0.5177 0.0435 -0.5864 0.0334 0.0952 37 O23 1s 0.0701 -0.0516 0.0851 -0.1540 0.4360 0.6022 0.0564 -0.7644 0.0446 0.1843 38 O23 2px -0.0307 -0.1718 -0.0874 -0.1900 -0.0573 -0.0387 0.0499 0.0493 0.1281 0.0297 39 O23 2px 0.0382 0.0926 0.0860 0.5510 0.1168 0.1732 -0.0853 -0.1554 -0.2237 -0.0658 40 O23 2px 0.0222 0.0691 0.0754 0.1157 -0.0061 -0.0176 0.1320 -0.0574 0.2784 0.0252 41 O23 2py -0.0476 0.0560 0.0737 -0.1856 -0.0856 -0.1337 -0.0430 0.1777 -0.0871 0.0145 42 O23 2py 0.0376 -0.4670 -0.2487 0.5797 0.1811 0.4007 0.0852 -0.4271 0.1590 -0.0381 43 O23 2py 0.0626 -0.1993 -0.1130 0.0133 -0.2338 -0.2124 -0.0722 -0.1131 -0.1589 -0.1585 44 O23 2pz -0.0527 0.2475 -0.3280 0.0259 -0.0401 0.0356 0.0035 -0.0237 0.0006 -0.0955 45 O23 2pz 0.4958 -0.4519 0.5740 -0.0253 -0.0199 -0.0694 -0.0072 0.0264 0.0004 0.3415 46 O23 2pz 0.6929 -0.6814 0.8332 0.0559 -0.0679 0.0804 0.0009 0.0040 -0.0002 -0.2362 47 O23 3d2- 0.0731 -0.1474 -0.1391 0.6165 -0.0801 -0.1411 -0.2763 0.5315 -0.5372 -0.1525 48 O23 3d1- -0.3429 0.2126 -0.4554 -0.0011 0.2345 -0.2413 -0.5168 -0.0665 0.2466 0.2149 49 O23 3d0 -0.0710 0.1886 0.1831 -0.2614 -0.0523 -0.2992 -0.0581 0.9959 -0.0535 0.1686 50 O23 3d1+ -0.3682 0.1348 -0.0542 0.0280 0.1039 -0.0107 0.8948 0.0272 -0.4309 -0.6348 51 O23 3d2+ -0.0370 -0.1296 -0.1118 -0.6458 -0.0594 -0.0490 -0.4192 -0.0844 -0.8822 -0.1375 52 N12 1s -0.0592 0.0315 -0.0099 0.0090 -0.2423 0.0189 0.0015 -0.0232 0.0010 0.0088 53 N12 2px 0.1042 -0.0136 0.0313 -0.0043 0.3796 -0.0265 -0.0022 0.0528 -0.0033 -0.0388 54 N12 2px -0.1197 0.1491 0.0931 -0.0009 -0.6613 0.0529 0.0575 -0.1512 -0.0683 -0.0589 55 N12 2py 0.1578 -0.0560 0.0751 -0.0122 0.6682 -0.0511 -0.0059 0.0941 -0.0037 -0.0181 56 N12 2py -0.2322 0.2672 0.1709 -0.0207 -1.1920 0.0837 -0.0183 -0.1625 0.0509 0.0952 57 N12 2pz 0.1169 -0.0561 0.0785 -0.0225 0.5470 -0.0479 -0.0046 0.0754 -0.0033 -0.0042 58 N12 2pz -0.1648 0.2244 0.1284 0.0380 -0.9991 0.0770 0.0039 -0.0785 0.0048 0.2526 59 N3 2py -0.0106 -0.0146 0.0087 -0.0005 0.0045 -0.0023 0.0004 0.0014 -0.0004 0.0226 60 N3 2py -0.0105 0.0064 0.0045 -0.0056 -0.0253 -0.0033 0.0242 0.0481 -0.0452 0.0988 61 N45 1s -0.0037 -0.0683 0.0368 0.0251 -0.0051 -0.2316 0.0010 -0.0787 0.0027 -0.0396 62 N45 2px 0.0274 0.1664 -0.0298 -0.0265 0.0136 0.3305 -0.0034 0.1282 -0.0045 0.0698 63 N45 2px 0.1623 0.0641 0.0379 0.0197 -0.0399 -0.6668 -0.0757 -0.3223 0.0004 -0.0449 64 N45 2py 0.0848 0.2772 -0.0972 -0.0553 0.0176 0.5777 -0.0042 0.2263 -0.0082 0.1011 65 N45 2py 0.2570 0.1181 0.1621 0.0527 -0.0455 -1.2834 0.0561 -0.4795 0.0242 -0.2247 66 N45 2pz -0.0770 -0.2302 0.1028 0.0559 -0.0079 -0.4862 0.0039 -0.1904 0.0068 -0.0798 67 N45 2pz -0.1891 -0.1584 -0.1629 -0.1046 -0.0078 0.9740 -0.0043 0.3151 -0.0106 0.3023 68 N6 2py 0.0183 -0.0049 -0.0234 -0.0046 -0.0033 0.0070 -0.0005 0.0038 0.0000 -0.0092 69 N6 2py -0.0130 0.0104 0.0437 0.0086 0.0110 -0.0428 -0.0501 0.0382 -0.0092 -0.0703 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0106 -0.0547 -0.0463 -0.0169 -0.0012 0.0055 -0.0013 -0.0013 0.0247 -0.0135 2 FE1 2py 0.1148 -0.6238 -0.5630 -0.2019 -0.0073 0.0668 -0.0154 -0.0159 0.3023 -0.1977 3 FE1 2py -0.1490 0.7728 0.7216 0.2762 0.0203 -0.0922 0.0214 0.0215 -0.4200 0.3775 4 FE1 2py 0.0504 -0.1066 -0.5181 -0.1115 -0.3066 0.1960 -0.0468 -0.0158 0.4914 -1.5829 5 FE1 2py 0.0842 -0.0294 -0.0783 0.0205 -0.0514 0.0079 -0.0056 0.0038 -0.0063 -0.0729 6 FE1 3d2- 0.1207 0.1106 0.0533 -0.0055 0.0046 -0.0008 0.0006 0.0035 -0.0551 -0.1224 7 FE1 3d2- -0.2977 -0.3603 -0.1627 -0.0188 0.0129 -0.0095 0.0008 -0.0098 0.1522 0.4999 8 FE1 3d2- 0.1530 0.1649 0.0510 0.0461 0.0925 -0.0377 0.0129 0.0042 -0.1501 -0.1235 9 FE1 3d1- -0.0658 0.0467 0.0491 0.0198 -0.0108 0.0104 -0.0025 -0.0004 0.0176 -0.1980 10 FE1 3d1- 0.1598 -0.2420 -0.1572 -0.0991 0.0649 -0.0434 0.0106 -0.0002 -0.0411 0.8004 11 FE1 3d1- -0.0744 -0.1700 0.0603 0.0243 0.1193 -0.0226 0.0030 0.0016 -0.0165 -0.4930 12 FE1 4f3- 0.0004 -0.0099 0.0060 0.0063 0.0081 0.0086 0.0646 0.9934 0.0504 0.0001 13 FE1 4f2- -0.0836 -0.2192 -0.2049 -0.0837 0.3516 -0.1740 0.0439 0.0376 -0.8329 -0.1136 14 FE1 4f1- 0.0869 -0.6412 0.6057 0.4176 -0.0604 0.0286 -0.0075 -0.0100 -0.0400 -0.0391 15 FE2 2py 0.0223 -0.0184 0.0320 -0.0619 0.0371 -0.0143 0.0034 -0.0013 0.0169 0.0132 16 FE2 2py 0.2441 -0.2026 0.3726 -0.7285 0.4394 -0.1702 0.0401 -0.0152 0.2075 0.1942 17 FE2 2py -0.3028 0.2540 -0.4564 0.8949 -0.5827 0.2246 -0.0527 0.0199 -0.2671 -0.3435 18 FE2 2py 0.2710 0.0037 0.3202 -0.2349 0.6431 -0.2217 0.0521 -0.0118 0.0784 1.0924 19 FE2 2py 0.0666 0.0111 0.0780 -0.0201 0.0229 -0.0064 0.0038 -0.0025 -0.0240 0.0695 20 FE2 3d2- 0.2446 0.0110 -0.0666 0.0777 -0.0415 0.0528 -0.0112 0.0034 -0.0470 0.0685 21 FE2 3d2- -0.5807 -0.0684 0.1794 -0.2593 0.1152 -0.1446 0.0313 -0.0108 0.1434 -0.2358 22 FE2 3d2- 0.2888 0.0320 -0.1037 0.0466 -0.1176 0.1288 -0.0325 0.0105 -0.0176 -0.3456 23 FE2 3d1- 0.1397 -0.0322 0.0322 -0.0743 0.0080 0.0144 -0.0027 -0.0005 0.0086 -0.1103 24 FE2 3d1- -0.3265 0.1454 -0.1001 0.2959 -0.0322 -0.0247 0.0040 0.0035 -0.0580 0.4078 25 FE2 3d1- 0.2746 -0.0364 0.0352 0.0593 0.1401 0.0023 -0.0033 0.0051 -0.0514 -0.1144 26 FE2 4f3- 0.0016 -0.0007 -0.0003 -0.0018 0.0060 -0.2088 -0.9735 0.0647 -0.0019 0.0003 27 FE2 4f2- 0.1277 0.0687 -0.1271 0.4245 0.3996 -0.7001 0.1500 -0.0226 0.2823 -0.0672 28 FE2 4f1- 0.0416 -0.0741 0.0221 -0.2552 -0.7066 -0.6132 0.1286 0.0098 -0.1228 0.0365 29 H23 1s -0.1368 0.0588 0.0583 0.0982 -0.0464 -0.0013 -0.0003 0.0032 -0.0585 -0.0737 30 H23 1s -0.0725 0.1577 -0.1421 -0.0200 0.1456 0.0586 -0.0114 -0.0053 0.1775 0.3656 31 O1 2py -0.0943 -0.0282 -0.0130 -0.0357 0.0363 -0.0170 -0.0051 0.0070 0.0596 -0.0214 32 O1 2py 0.1892 0.0507 0.0401 0.0784 -0.0852 0.0287 0.0054 -0.0047 -0.1400 0.0694 33 O1 2py -0.2798 -0.0574 0.0378 -0.0140 -0.0102 -0.0137 0.0252 -0.0354 -0.0183 0.1611 34 O1 3d2- -0.5396 -0.0517 -0.0106 -0.0046 0.0451 -0.0639 -0.0111 0.0240 0.1784 -0.0261 35 O1 3d1- -0.1847 0.1172 0.1343 -0.0391 0.1108 -0.0896 -0.0069 -0.0226 -0.0576 0.1470 36 O23 1s 0.3393 0.5954 0.0713 0.4890 -0.1783 0.0830 -0.0201 0.0145 -0.1898 -0.3943 37 O23 1s 0.5614 0.7841 0.0726 0.5770 -0.1810 0.0898 -0.0237 0.0102 -0.0832 -0.6958 38 O23 2px 0.0989 -0.0627 0.0009 -0.0537 -0.0095 -0.0016 -0.0137 0.0186 -0.0256 -0.0201 39 O23 2px -0.2231 0.2708 -0.0133 0.1878 0.0272 0.0265 0.0110 -0.0225 0.0803 -0.1005 40 O23 2px 0.1540 0.1632 -0.0370 0.0929 -0.0138 0.0580 0.0253 -0.0514 -0.0465 -0.2707 41 O23 2py -0.0159 -0.1635 -0.0212 -0.1683 0.0620 -0.0277 0.0146 -0.0149 0.0731 -0.0696 42 O23 2py -0.0084 0.5683 0.0492 0.4907 -0.1353 0.0931 -0.0319 0.0238 -0.1394 -0.0527 43 O23 2py -0.3018 0.1697 0.0328 0.1168 -0.0236 0.0399 -0.0279 0.0434 -0.1073 -0.1083 44 O23 2pz 0.0489 -0.0690 -0.0626 0.1124 0.0536 0.0009 -0.0006 0.0021 -0.0447 0.3034 45 O23 2pz -0.1199 0.2151 0.1462 -0.2912 -0.2486 0.0683 -0.0143 -0.0065 0.1779 -1.3929 46 O23 2pz 0.0446 -0.2029 -0.3981 0.1265 -0.2348 0.1292 -0.0419 0.0136 0.0907 -1.3063 47 O23 3d2- -0.3586 0.2228 0.1144 0.2942 -0.1418 -0.0083 0.0238 -0.0279 -0.1088 -0.1399 48 O23 3d1- -0.0489 0.4209 0.6517 -0.3579 0.2185 -0.1409 0.0571 0.0278 -0.0445 -0.6594 49 O23 3d0 0.5398 0.2376 -0.1064 0.0621 0.0461 0.0751 -0.0150 0.0020 -0.0047 -0.0179 50 O23 3d1+ 0.1864 0.1065 0.2193 -0.1624 -0.0035 0.0046 -0.0453 -0.0454 0.0357 -0.5532 51 O23 3d2+ -0.4155 -0.1897 -0.0837 -0.1735 0.1314 -0.0515 0.0499 -0.0731 0.2645 0.0493 52 N12 1s -0.0008 0.0440 0.0383 0.0123 -0.0052 -0.0028 0.0006 0.0010 -0.0193 0.0197 53 N12 2px -0.0214 -0.0996 -0.0835 -0.0255 0.0035 0.0039 0.0002 -0.0002 0.0457 -0.0537 54 N12 2px -0.0551 -0.0369 -0.0233 -0.0273 -0.0149 0.0202 -0.0035 0.0367 0.0719 -0.0753 55 N12 2py 0.0015 -0.1766 -0.1597 -0.0551 0.0013 0.0127 -0.0037 -0.0067 0.0937 -0.1600 56 N12 2py 0.0054 0.0387 -0.0165 0.0132 -0.0301 0.0206 -0.0060 -0.0188 0.0124 0.1178 57 N12 2pz 0.0112 -0.1383 -0.1105 -0.0401 0.0067 0.0038 -0.0011 -0.0036 0.0578 -0.1014 58 N12 2pz 0.0293 0.0529 -0.0020 0.0032 -0.0448 0.0130 -0.0013 -0.0035 0.0436 -0.0065 59 N3 2py 0.0175 -0.0010 -0.0059 -0.0049 -0.0024 0.0032 0.0000 0.0012 0.0074 -0.0185 60 N3 2py 0.0493 0.0530 0.0159 0.0295 -0.0010 -0.0070 0.0038 0.0237 -0.0510 0.1408 61 N45 1s 0.0173 0.0063 -0.0158 0.0348 -0.0147 0.0043 -0.0012 0.0005 -0.0116 0.0118 62 N45 2px -0.0646 -0.0223 0.0465 -0.0808 0.0418 -0.0186 0.0019 -0.0030 0.0300 -0.0050 63 N45 2px -0.0598 -0.0064 0.0323 -0.0455 0.0775 -0.0478 -0.0203 -0.0028 0.0310 0.1720 64 N45 2py -0.0425 -0.0405 0.0820 -0.1505 0.0893 -0.0339 0.0092 -0.0027 0.0528 0.0307 65 N45 2py 0.1145 0.0192 0.0305 -0.0160 0.0676 -0.0202 0.0259 -0.0036 0.0054 0.0368 66 N45 2pz 0.0183 0.0376 -0.0592 0.1180 -0.0517 0.0212 -0.0048 0.0025 -0.0392 -0.0061 67 N45 2pz -0.1931 0.0287 -0.0327 0.0428 -0.0978 0.0381 -0.0059 -0.0001 -0.0232 -0.1311 68 N6 2py 0.0345 -0.0013 0.0011 -0.0060 0.0090 -0.0019 -0.0008 -0.0008 0.0007 0.0213 69 N6 2py 0.1075 0.0143 -0.0097 0.0276 -0.0304 0.0188 -0.0247 0.0048 -0.0234 -0.1250 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0012 -0.0045 -0.0029 -0.0031 0.0004 0.0011 0.0018 0.0020 0.0017 -0.0009 2 FE1 2py 0.0050 -0.0603 -0.0415 -0.0352 -0.0321 0.0417 0.0522 0.0617 0.0492 0.0200 3 FE1 2py -0.0094 0.0986 0.1406 0.0454 0.0484 -0.0842 -0.1035 -0.1274 -0.1015 -0.0237 4 FE1 2py 0.1897 0.4300 -1.7885 0.2508 -0.0175 0.4929 0.0194 0.1934 0.1091 -0.1727 5 FE1 2py -0.0361 -0.0781 0.1020 -0.0547 -0.0569 0.1358 -0.0403 -0.0276 -0.0317 0.0644 6 FE1 3d2- 0.0455 -0.0095 0.0094 0.0417 0.0186 0.0851 -0.0185 -0.0171 -0.0194 0.0196 7 FE1 3d2- -0.2255 -0.0545 0.0842 -0.2372 -0.0674 -0.3504 0.1151 0.1049 0.1135 -0.0560 8 FE1 3d2- 0.6970 -0.1516 0.6408 0.4145 0.2449 1.0612 -0.2810 -0.2951 -0.3108 -0.0075 9 FE1 3d1- 0.0993 0.0516 -0.0669 0.0490 -0.0072 -0.0588 -0.0100 -0.0152 -0.0116 -0.0245 10 FE1 3d1- -0.4296 -0.3658 0.4182 -0.3168 0.0142 0.2088 0.1168 0.1352 0.1154 0.1127 11 FE1 3d1- 0.5001 0.0746 0.9983 0.0938 -0.0367 -1.2815 -0.1437 -0.4045 -0.2727 0.2424 12 FE1 4f3- -0.0002 -0.0012 0.0006 0.0001 -0.0019 -0.0016 -0.0173 -0.0042 0.0195 0.0024 13 FE1 4f2- 0.0152 0.0597 -0.1276 0.0350 -0.0365 -0.0063 -0.0002 0.0082 0.0033 0.0020 14 FE1 4f1- 0.0172 0.0758 -0.0673 0.0641 0.0133 0.0393 -0.0067 0.0017 -0.0001 -0.0063 15 FE2 2py 0.0093 -0.0029 0.0056 0.0004 0.0001 -0.0014 0.0017 0.0013 0.0014 -0.0031 16 FE2 2py 0.1764 -0.0496 0.0570 0.0247 -0.0256 -0.0763 0.0417 0.0286 0.0228 0.0880 17 FE2 2py -0.3259 0.0523 -0.1413 -0.0853 0.0468 0.1485 -0.0876 -0.0599 -0.0505 -0.1558 18 FE2 2py 1.3851 0.7063 0.9362 0.9477 -0.2961 -0.5511 0.0800 -0.1022 -0.0730 0.4534 19 FE2 2py -0.0403 -0.1792 -0.0463 -0.0509 -0.0963 -0.1529 -0.0638 -0.1113 -0.1387 0.3834 20 FE2 3d2- 0.1028 -0.0127 -0.0317 0.0255 0.0966 -0.0596 -0.0137 -0.0264 -0.0196 0.0095 21 FE2 3d2- -0.4439 -0.0511 0.1157 -0.1791 -0.3643 0.2295 0.0792 0.1308 0.1021 0.0033 22 FE2 3d2- 0.3846 -0.2743 -0.5504 0.2454 1.2806 -0.6880 -0.2493 -0.3361 -0.2555 -0.4148 23 FE2 3d1- -0.2274 -0.0581 0.0217 -0.0171 0.0350 -0.0505 0.0152 0.0061 0.0086 0.0307 24 FE2 3d1- 0.8974 0.3861 -0.0910 0.1895 -0.1326 0.2006 -0.1149 -0.0902 -0.0923 -0.1244 25 FE2 3d1- -0.4444 0.2805 1.0101 0.8372 0.5164 -1.2610 0.3189 0.1074 0.1773 -0.1248 26 FE2 4f3- -0.0003 0.0001 -0.0011 -0.0001 -0.0003 0.0001 0.0082 0.0081 -0.0161 0.0016 27 FE2 4f2- -0.0823 -0.0816 -0.0366 -0.0618 0.0468 0.0097 -0.0093 -0.0070 -0.0059 0.0008 28 FE2 4f1- 0.0519 0.0840 0.0079 0.0725 0.0118 -0.0205 -0.0018 -0.0075 -0.0042 0.0001 29 H23 1s -0.0221 1.3858 0.1368 -1.1255 0.3771 0.0716 -0.3396 -0.3344 -0.2885 0.0834 30 H23 1s -0.7832 1.0856 -0.9449 2.6596 -0.5266 0.1545 -0.6255 -0.6948 -0.6315 -0.5517 31 O1 2py 0.0693 0.0519 0.0041 0.1026 0.2774 0.0385 0.1151 -0.0521 0.1169 -0.2301 32 O1 2py -0.2066 -0.1823 0.0340 -0.3524 -0.7111 -0.1034 -0.2878 0.1010 -0.3020 0.6750 33 O1 2py -0.4050 0.1354 0.0695 -0.3099 0.0594 -0.0220 0.4286 -0.2011 0.5394 -0.7364 34 O1 3d2- 0.1080 0.0827 -0.0636 0.1003 -0.0540 -0.0279 0.0203 0.0789 0.0162 -0.0059 35 O1 3d1- 0.0478 0.0085 0.0469 0.0196 0.0363 -0.1031 -0.0210 -0.0167 0.0336 -0.0044 36 O23 1s 1.2657 0.3482 -0.3408 0.2803 -0.0092 -0.1786 0.6356 0.6998 0.6116 -0.0738 37 O23 1s 2.0203 0.7014 -0.6530 0.3319 -0.0527 -0.3984 1.4578 1.6201 1.4186 -0.0879 38 O23 2px -0.0661 -0.3419 0.1121 -0.3799 -0.2210 -0.0285 0.1987 -0.1073 0.1478 0.2734 39 O23 2px 0.4461 1.3842 -0.5002 1.1895 0.6370 0.1221 -0.5961 0.1313 -0.4669 -0.8541 40 O23 2px 0.5251 0.1302 -0.2332 0.4827 0.1341 0.1920 0.1060 -1.1846 0.0240 0.5243 41 O23 2py 0.0374 -0.4792 0.2643 -0.4317 0.2438 -0.0285 0.1610 0.3439 0.1681 -0.0405 42 O23 2py 0.3321 2.0155 -0.9464 1.3061 -0.4910 0.1249 -0.6345 -1.0764 -0.6341 0.0165 43 O23 2py 0.1391 0.5218 -0.0070 0.2976 0.6995 0.1648 -0.4692 0.1772 -0.4405 -0.9618 44 O23 2pz 0.2096 0.1542 0.5469 0.1236 -0.0607 -0.0370 0.0592 0.0165 0.0303 -0.0415 45 O23 2pz -0.7445 -0.4070 -1.8917 -0.3775 0.1596 0.2460 -0.1773 -0.0175 -0.0764 0.0624 46 O23 2pz -0.2912 0.3694 0.6578 0.2280 0.6057 -1.0107 0.2338 0.1319 0.2655 -0.8356 47 O23 3d2- 0.4919 -0.5873 -0.1025 0.3494 -0.2035 -0.0506 0.1274 0.0713 0.1024 0.0395 48 O23 3d1- -0.2221 0.0293 -0.0549 0.0403 -0.0060 0.0301 0.0313 0.0174 -0.0257 -0.0438 49 O23 3d0 0.1131 0.6098 -0.0773 -0.1199 -0.0513 0.0046 -0.1054 -0.1075 -0.0984 0.1176 50 O23 3d1+ -0.1816 0.0013 -0.0794 0.0011 -0.0488 0.1303 -0.0535 -0.0042 0.0639 -0.0160 51 O23 3d2+ -0.1614 0.4315 -0.0258 -0.0875 0.0390 0.0018 0.0167 -0.0633 0.0262 -0.0130 52 N12 1s -0.0343 0.0029 -0.0001 -0.0225 -0.0191 -0.0175 0.0106 0.0017 -0.0004 0.0004 53 N12 2px 0.0651 -0.0177 0.1694 0.0792 0.1481 0.4593 0.4844 -0.3203 -0.3844 0.2175 54 N12 2px -0.1350 0.0968 -0.2612 -0.0729 -0.0345 -0.1337 0.5355 -0.0799 -0.2501 0.2779 55 N12 2py 0.1081 0.0288 -0.1143 0.0573 0.0914 0.1425 -0.2438 0.3022 0.3192 0.1928 56 N12 2py -0.1928 0.0619 -0.3943 -0.0878 0.0708 0.0487 -0.0522 0.4082 0.4617 0.1190 57 N12 2pz 0.0938 -0.0889 0.2632 -0.0592 -0.1662 -0.4877 -0.1284 -0.2843 -0.2405 -0.3639 58 N12 2pz -0.1570 -0.0067 -0.2600 -0.0642 -0.1563 0.1174 0.0166 0.0486 0.0216 -0.4586 59 N3 2py -0.0122 0.0491 -0.2712 -0.0598 -0.0810 -0.1895 0.4694 0.0290 -0.0175 -0.1550 60 N3 2py 0.0100 -0.0218 -0.0494 -0.0019 0.0755 0.2381 0.3536 0.0606 -0.0511 -0.2495 61 N45 1s -0.0286 0.0043 0.0067 -0.0227 -0.0280 0.0093 -0.0023 -0.0016 0.0041 -0.0128 62 N45 2px 0.0317 -0.0696 -0.1245 0.0054 0.2846 -0.1691 -0.0750 -0.5771 0.3857 0.3239 63 N45 2px 0.0397 0.1269 0.1323 -0.0552 -0.3627 0.1993 0.0058 -0.2971 0.4319 0.4332 64 N45 2py 0.1270 0.0417 0.0663 0.0952 0.0888 -0.1248 0.1220 0.3482 -0.1833 0.2253 65 N45 2py -0.1118 0.1820 0.3774 0.1925 -0.1549 -0.1031 0.2802 0.4186 0.0007 0.1992 66 N45 2pz -0.0677 0.1623 0.2159 0.2268 0.1571 -0.3195 0.2124 0.1335 0.1644 0.4630 67 N45 2pz -0.0090 -0.0956 -0.2314 -0.1624 -0.0445 0.2442 -0.0183 -0.0230 -0.0486 0.5889 68 N6 2py 0.0394 0.0772 0.1304 0.0336 -0.2243 0.1272 0.1116 -0.0844 0.4293 -0.1920 69 N6 2py -0.0816 -0.0286 0.0697 0.1342 0.2252 -0.1841 0.0483 -0.1104 0.3186 -0.3046 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0007 0.0052 -0.0024 0.0087 -0.0056 0.0049 0.0056 0.0161 -0.0284 -0.0182 2 FE1 2py 0.0119 -0.1271 0.0296 -0.2014 0.0582 -0.0267 0.0000 -0.0073 0.0032 0.0103 3 FE1 2py -0.0201 0.2430 -0.0538 0.4692 -0.1318 0.0647 0.0069 0.0274 -0.0340 -0.0492 4 FE1 2py 0.1022 -0.9361 0.7026 -2.2975 0.9308 -0.0923 0.0480 -0.2344 0.0413 0.4872 5 FE1 2py 0.0866 -0.6635 0.1378 -0.5208 0.4937 0.4229 -0.2343 0.1608 0.4952 -0.2924 6 FE1 3d2- -0.0085 0.0284 -0.0103 -0.0330 -0.0409 0.0652 -0.0015 -0.0075 0.0170 -0.0019 7 FE1 3d2- 0.0471 -0.1708 0.0334 0.1980 0.2255 -0.3894 0.0121 0.0317 -0.1005 0.0095 8 FE1 3d2- -0.1215 0.4578 0.1213 -0.0784 -1.8936 2.5010 0.0003 0.1317 0.1242 -0.1897 9 FE1 3d1- -0.0027 0.0257 -0.0041 0.0116 0.0227 -0.0410 -0.0082 0.0048 0.0203 -0.0076 10 FE1 3d1- 0.0203 -0.1656 0.0141 -0.0151 -0.1658 0.1873 0.0462 -0.0201 -0.1291 0.0302 11 FE1 3d1- 0.0183 0.1408 -0.6247 2.1647 1.1788 -1.0330 -0.0553 -0.2123 0.3463 -0.3593 12 FE1 4f3- 0.0261 0.0054 -0.0018 -0.0021 -0.0018 0.0010 -0.0206 -0.0049 -0.0048 0.0017 13 FE1 4f2- -0.0077 0.0108 -0.0140 -0.0710 0.0153 -0.0105 -0.0034 0.0114 -0.0019 0.0056 14 FE1 4f1- 0.0009 -0.0089 0.0034 -0.0462 -0.0043 -0.0040 0.0058 -0.0185 -0.0033 0.0109 15 FE2 2py 0.0010 -0.0054 0.0100 -0.0022 0.0096 0.0030 0.0012 0.0229 -0.0263 -0.0012 16 FE2 2py -0.0309 0.0814 -0.2074 0.0354 -0.0797 -0.0020 0.0000 -0.0091 0.0027 -0.0098 17 FE2 2py 0.0598 -0.1450 0.4559 -0.0723 0.1844 -0.0001 0.0034 0.0401 -0.0323 0.0315 18 FE2 2py -0.2510 0.6889 -1.9391 0.8485 -0.9743 0.2812 0.0403 -0.3128 0.0793 -0.3520 19 FE2 2py -0.1777 0.5247 -0.5717 0.1145 -0.2785 0.5271 0.0019 0.3050 -0.0019 0.3346 20 FE2 3d2- 0.0008 -0.0326 -0.0218 -0.0105 0.0617 0.0530 -0.0011 -0.0039 0.0123 0.0120 21 FE2 3d2- -0.0074 0.1601 0.1134 0.0325 -0.3321 -0.3071 0.0074 0.0115 -0.0711 -0.0673 22 FE2 3d2- 0.0062 -0.3062 -0.1735 -0.0247 2.4421 1.4855 -0.0529 0.3686 0.0503 0.2579 23 FE2 3d1- -0.0076 0.0155 -0.0286 0.0029 0.0312 0.0166 0.0025 -0.0057 -0.0100 -0.0166 24 FE2 3d1- 0.0434 -0.1129 0.1417 0.0087 -0.1836 -0.0480 -0.0141 0.0157 0.0761 0.0903 25 FE2 3d1- -0.1742 0.1003 -2.0817 0.7252 1.1005 0.5516 -0.0606 0.3273 -0.2222 -0.5934 26 FE2 4f3- 0.0221 0.0043 -0.0009 -0.0004 -0.0010 0.0004 0.0174 0.0044 0.0061 -0.0014 27 FE2 4f2- 0.0012 0.0200 0.0492 0.0061 0.0149 -0.0052 0.0040 -0.0123 0.0002 0.0082 28 FE2 4f1- -0.0011 -0.0037 -0.0305 0.0052 -0.0063 -0.0041 0.0029 -0.0159 0.0014 -0.0060 29 H23 1s -0.0131 0.1867 0.0497 0.1008 0.1148 0.6687 -0.2224 0.2958 0.5356 0.0740 30 H23 1s 0.0648 -0.2695 0.5757 0.3304 -0.0610 -0.8272 1.0173 -1.3379 -2.2470 -0.2323 31 O1 2py 0.2073 0.0715 -0.0415 -0.0480 -0.0560 -0.0292 -0.0082 0.0327 0.0084 -0.0040 32 O1 2py -0.5458 -0.1959 0.2065 0.2499 0.1719 -0.0602 0.0427 -0.1795 -0.0111 0.0245 33 O1 2py 1.5125 0.3886 0.4948 0.5440 -0.4604 -2.2180 0.0244 -0.0506 -0.2534 -0.0810 34 O1 3d2- -0.1177 -0.0385 -0.1327 -0.1472 0.0122 0.0935 -0.0107 0.0290 0.0014 -0.0017 35 O1 3d1- -0.0017 -0.0112 -0.0783 0.0691 0.1240 -0.0126 -0.0477 -0.0022 -0.0177 0.0065 36 O23 1s -0.0976 -0.0896 -1.1295 -1.2020 -0.2356 -0.5673 -0.0621 0.0375 0.0100 -0.0274 37 O23 1s -0.2340 -0.2045 -2.7046 -2.9320 -0.5033 -1.1979 -0.3002 0.3166 0.2944 -0.0496 38 O23 2px 0.3218 0.0077 -0.0237 0.0183 0.0405 -0.0195 0.0247 -0.0437 -0.0274 -0.0032 39 O23 2px -0.8896 -0.0090 -0.0668 -0.2702 -0.1165 0.2923 -0.0673 0.1637 0.0351 0.0056 40 O23 2px 2.1833 0.1987 -0.3336 -0.2703 0.4095 2.0727 0.5441 -0.7950 -0.9612 -0.0393 41 O23 2py -0.1915 -0.0186 -0.0349 -0.0380 -0.0477 -0.1334 0.0047 -0.0159 -0.0322 -0.0109 42 O23 2py 0.5032 0.0689 0.0428 -0.0471 0.1610 0.5072 0.0304 -0.0556 0.0531 0.0488 43 O23 2py -1.2017 -0.1090 1.1005 0.8635 -0.2585 -1.1824 1.0673 -1.5017 -2.2701 -0.2016 44 O23 2pz 0.0745 -0.4278 -0.0707 0.1708 -0.0696 0.0440 -0.0024 -0.0024 0.0124 -0.0288 45 O23 2pz -0.2037 1.2185 0.5183 -0.9544 0.4324 -0.2243 0.0133 0.0270 -0.0458 0.2033 46 O23 2pz 0.7399 -4.1201 0.5021 0.0743 3.6856 -0.5872 -0.1780 0.0294 0.3032 0.0499 47 O23 3d2- 0.0933 -0.0280 -0.0560 -0.0589 -0.0035 -0.1108 -0.0030 -0.0149 0.0242 0.0064 48 O23 3d1- 0.0271 -0.1447 0.0810 -0.0970 0.1257 -0.0171 0.0372 0.0148 0.0317 -0.0057 49 O23 3d0 -0.0015 -0.0015 -0.0164 -0.0004 -0.0048 -0.0972 -0.0043 -0.0591 0.0600 0.0180 50 O23 3d1+ 0.0128 -0.0695 0.1382 -0.1387 -0.0734 0.0071 -0.0841 -0.0307 -0.0066 0.0027 51 O23 3d2+ 0.1515 0.0240 -0.1504 -0.1463 0.0180 0.1856 -0.0097 0.0441 -0.0082 -0.0071 52 N12 1s -0.0066 0.0219 -0.0324 0.0854 0.0054 0.0373 0.2846 0.1450 -1.0667 0.6666 53 N12 2px -0.2335 0.0630 -0.1025 -0.0114 0.2936 -0.1985 -0.6019 0.2028 -0.2181 -0.0044 54 N12 2px -0.3053 -0.0500 -0.1774 0.0472 0.8114 -0.9081 0.9193 -0.3630 0.2089 0.1006 55 N12 2py 0.1420 -0.0811 -0.0576 0.4864 0.0068 0.1758 0.2951 0.2206 -0.0094 -0.0168 56 N12 2py 0.2166 -0.3204 0.0200 -0.0773 0.2007 -0.0658 -0.3555 -0.3447 -0.2122 0.2335 57 N12 2pz -0.0154 0.1114 0.1341 -0.3848 -0.2090 0.0580 0.1435 -0.3846 -0.0967 0.2084 58 N12 2pz -0.0322 0.1757 0.2420 -0.9838 -0.6646 0.2011 -0.1224 0.5901 -0.1313 -0.1219 59 N3 2py -0.1026 -0.1490 0.0941 0.3196 -0.2317 0.2557 -0.2867 -0.2705 0.0030 0.0511 60 N3 2py -0.1365 -0.2033 0.2016 -0.0353 -0.5834 0.7204 0.4033 0.4755 -0.0009 -0.0676 61 N45 1s 0.0057 -0.0350 0.0640 -0.0297 0.0368 0.0298 0.0746 -0.0772 -0.5961 -1.2392 62 N45 2px -0.3234 -0.2563 0.0902 -0.0712 -0.3012 -0.0756 0.3736 0.5218 0.0380 -0.1380 63 N45 2px -0.3132 -0.2117 0.1604 -0.0742 -0.9735 -0.5135 -0.5165 -0.9414 -0.0967 0.1001 64 N45 2py 0.1899 0.2476 0.5080 -0.1179 0.1324 0.1587 -0.2765 0.0147 -0.1539 -0.0811 65 N45 2py 0.1249 0.3721 -0.0955 0.0181 -0.2158 -0.0444 0.4116 -0.0819 0.1399 -0.1628 66 N45 2pz -0.0243 0.1585 0.4520 -0.1584 -0.1256 0.0104 -0.1107 0.4634 -0.0177 0.1508 67 N45 2pz 0.0098 0.2023 0.9719 -0.3084 -0.5094 0.0155 0.1700 -0.7007 0.1412 0.0772 68 N6 2py -0.2240 0.2568 0.2032 0.0148 0.3330 0.1221 0.3032 -0.2337 0.1744 0.0097 69 N6 2py -0.2553 0.2885 -0.1538 0.0846 0.7312 0.4186 -0.4606 0.4591 -0.2730 -0.0573 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0205 0.0387 0.0246 -0.0611 0.0831 0.1046 -0.5322 0.9937 -0.5140 2 FE1 2py -0.0010 0.0044 0.0045 -0.0179 0.0167 0.0698 -0.3608 0.6786 -0.3725 3 FE1 2py -0.0251 0.0400 0.0203 -0.0337 0.0751 -0.0435 0.2059 -0.3942 0.2601 4 FE1 2py 0.0277 0.0328 -0.0840 0.2793 -0.5739 -0.6706 -0.1084 0.2380 -0.6136 5 FE1 2py 0.0814 -0.1700 -0.0263 0.0215 0.0807 2.0376 1.4767 -0.6046 -2.5442 6 FE1 3d2- -0.0006 -0.0012 -0.0006 0.0055 -0.0027 0.0020 0.0024 -0.0012 -0.0027 7 FE1 3d2- 0.0143 -0.0160 -0.0206 -0.0479 0.0190 -0.0054 -0.0085 0.0145 0.0137 8 FE1 3d2- -0.3017 0.6078 1.3242 0.4719 0.3178 -0.5771 -0.2970 0.0426 0.6635 9 FE1 3d1- -0.0025 0.0009 -0.0040 0.0003 -0.0029 0.0038 -0.0007 -0.0035 -0.0027 10 FE1 3d1- 0.0215 -0.0148 0.0637 0.0052 0.0336 -0.0110 -0.0002 0.0308 0.0267 11 FE1 3d1- -0.1541 0.0472 -1.1461 -0.7051 0.3809 -0.2808 -0.1411 0.0515 0.6212 12 FE1 4f3- 0.0152 0.0093 -0.0004 0.0002 -0.0004 0.0003 -0.0008 0.0002 0.0011 13 FE1 4f2- 0.0048 -0.0072 0.0081 0.0030 -0.0050 -0.0010 -0.0041 0.0009 0.0013 14 FE1 4f1- 0.0016 -0.0009 -0.0095 -0.0030 0.0014 -0.0025 -0.0013 -0.0017 -0.0009 15 FE2 2py -0.0123 0.0273 -0.0133 0.0920 0.0137 0.1056 0.9001 0.7136 0.4674 16 FE2 2py -0.0042 0.0065 -0.0031 0.0212 -0.0003 0.0724 0.6113 0.4889 0.3411 17 FE2 2py -0.0063 0.0212 -0.0105 0.0704 0.0229 -0.0484 -0.3492 -0.2864 -0.2428 18 FE2 2py -0.1460 0.1894 0.0170 -0.5537 -0.1438 -0.5974 0.2215 0.1916 0.5659 19 FE2 2py -0.1022 0.0903 0.1012 -0.0672 -0.0215 1.8489 -1.5927 0.2060 2.6072 20 FE2 3d2- -0.0021 0.0010 -0.0022 -0.0056 0.0027 0.0008 -0.0030 0.0003 0.0039 21 FE2 3d2- 0.0224 -0.0259 0.0270 0.0355 -0.0284 0.0040 0.0147 0.0067 -0.0189 22 FE2 3d2- -0.3566 0.5777 -1.1112 -0.1416 0.6040 -0.5415 0.3272 -0.1366 -0.6726 23 FE2 3d1- 0.0031 -0.0043 -0.0060 0.0040 0.0037 -0.0015 0.0016 0.0024 -0.0055 24 FE2 3d1- -0.0172 0.0249 0.0683 -0.0172 -0.0276 -0.0023 -0.0126 -0.0212 0.0344 25 FE2 3d1- -0.1478 0.1165 -1.0130 -0.7220 0.3292 0.2958 -0.1593 0.0284 0.6684 26 FE2 4f3- 0.0170 0.0091 0.0000 -0.0004 -0.0004 -0.0002 -0.0004 0.0001 0.0007 27 FE2 4f2- -0.0014 0.0034 0.0066 0.0021 -0.0004 0.0011 -0.0038 0.0007 0.0013 28 FE2 4f1- 0.0002 0.0000 0.0047 0.0028 -0.0010 -0.0011 0.0015 -0.0010 0.0022 29 H23 1s 0.2660 -0.5642 -0.0350 0.1310 0.2022 0.0898 -0.0452 -0.0308 0.0427 30 H23 1s -1.5123 3.0928 0.1681 -0.6728 -1.1770 -1.8415 0.1995 -0.0549 -0.2196 31 O1 2py 0.0029 -0.0090 0.0058 -0.0028 -0.0102 -0.0178 -0.0010 0.0028 0.0032 32 O1 2py -0.0422 0.0010 -0.0375 0.0177 0.0622 0.1529 0.0028 -0.0291 -0.0138 33 O1 2py 0.5748 -0.0758 -0.0565 -0.2124 -0.5291 -1.0227 0.0098 0.1212 0.0026 34 O1 3d2- -0.0187 -0.0169 0.0044 -0.0002 -0.0059 0.0250 0.0012 0.0056 -0.0010 35 O1 3d1- -0.0056 0.0045 -0.0429 -0.0135 0.0077 -0.0012 0.0099 -0.0018 0.0023 36 O23 1s 0.1925 -0.3428 -0.0268 -0.1141 -0.2924 0.3685 -0.0048 0.0334 0.0150 37 O23 1s 0.7699 -1.4346 -0.1193 -0.2326 -0.7559 1.3028 -0.0301 0.2008 0.0413 38 O23 2px -0.0003 0.0002 -0.0082 0.0062 0.0179 0.0242 0.0060 0.0223 -0.0055 39 O23 2px -0.1305 0.0978 0.0543 -0.0589 -0.1746 -0.2412 -0.0077 -0.0464 0.0071 40 O23 2px -0.3707 2.4827 0.0934 -0.1381 -0.0185 -1.7527 0.1242 0.0241 -0.0953 41 O23 2py 0.0162 -0.0206 -0.0020 0.0059 0.0118 0.0063 0.0080 0.0448 -0.0034 42 O23 2py -0.1333 0.3099 0.0093 -0.0818 -0.1827 -0.1091 -0.0087 -0.1401 -0.0089 43 O23 2py -1.7953 2.7037 0.1421 -0.5319 -1.0731 -5.1070 0.2557 0.2842 -0.2139 44 O23 2pz -0.0002 -0.0091 0.0451 -0.0495 0.0202 0.0045 -0.0069 0.0036 0.0180 45 O23 2pz 0.0102 0.0324 -0.2917 0.4005 -0.1975 -0.0109 -0.0718 0.0025 -0.1753 46 O23 2pz 0.1196 -0.3703 -0.8486 -1.4683 0.8256 -0.0715 1.2434 -0.3378 -2.4207 47 O23 3d2- 0.0196 0.0121 -0.0041 -0.0038 -0.0053 0.0201 0.0002 -0.0067 0.0029 48 O23 3d1- 0.0106 -0.0186 -0.0087 0.0003 0.0010 -0.0040 0.0287 -0.0117 -0.0390 49 O23 3d0 0.0266 -0.0543 -0.0150 -0.0098 -0.0221 -0.0022 -0.0015 0.0018 0.0050 50 O23 3d1+ 0.0062 -0.0125 0.0435 0.0181 -0.0064 -0.0005 0.0036 -0.0045 -0.0236 51 O23 3d2+ 0.0401 0.0191 0.0045 -0.0022 -0.0045 0.0182 0.0007 0.0104 -0.0012 52 N12 1s 0.3898 -0.5005 0.1464 0.1019 -0.0690 0.1574 0.1262 -0.0663 -0.2330 53 N12 2px 0.4064 0.2514 0.3818 0.0597 0.0621 -0.0358 -0.0067 -0.0062 -0.0008 54 N12 2px -0.6798 -0.5614 -1.1624 -0.2506 -0.2079 0.0382 -0.0416 0.0789 0.0240 55 N12 2py -0.1986 -0.1784 -0.0111 0.1970 -0.5017 0.0978 0.0355 0.0055 -0.1213 56 N12 2py 0.4315 0.2222 0.0660 -0.4059 1.0512 -0.6833 -0.2735 0.1003 0.5421 57 N12 2pz 0.0634 -0.1112 -0.2809 -0.2321 0.5034 0.0820 0.0502 -0.0227 -0.0381 58 N12 2pz -0.0518 0.1965 0.8788 0.7187 -1.2189 -0.5368 -0.3477 0.1847 0.2973 59 N3 2py 0.2429 0.1006 -0.3593 0.0253 -0.2950 0.0815 0.0140 0.0107 -0.0466 60 N3 2py -0.4257 -0.1532 1.0962 0.0530 0.6965 -0.3842 -0.0787 -0.0233 0.2184 61 N45 1s 0.2301 -0.3739 -0.1757 -0.0467 0.0302 0.1335 -0.1410 -0.0028 0.2205 62 N45 2px 0.4384 0.2995 -0.3201 -0.0436 0.0902 -0.0320 0.0126 -0.0111 -0.0075 63 N45 2px -0.6666 -0.6812 0.9915 0.1336 -0.3450 0.0320 0.0482 0.0637 -0.0229 64 N45 2py -0.2441 -0.2333 0.0611 -0.4836 -0.1665 0.0807 -0.0166 0.0200 0.0990 65 N45 2py 0.4764 0.3445 -0.1930 1.0152 0.3517 -0.6158 0.2690 -0.0428 -0.5226 66 N45 2pz -0.0674 0.0448 -0.1748 -0.5904 -0.1365 -0.0759 0.0710 -0.0080 -0.0524 67 N45 2pz 0.1378 -0.0876 0.6654 1.4405 0.1760 0.4784 -0.4188 0.0130 0.3251 68 N6 2py 0.3245 0.0497 0.2879 -0.2459 -0.1696 0.0702 -0.0185 0.0204 0.0603 69 N6 2py -0.6301 -0.0019 -0.9171 0.4722 0.4909 -0.3380 0.0923 -0.0784 -0.2526 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1196 2.3325 0.4657 0.9308 1.8297 3.6580 0.0627 0.0314 0.0628 0.0313 2px 2.0901 2.2041 0.0000 0.0000 1.5312 3.6184 0.6079 0.3493 0.5682 1.1731 2pz 2.2704 2.4522 0.0000 0.0000 1.6509 3.2782 1.2606 1.5739 1.1559 0.5871 3d0 1.9628 1.0578 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1178 1.2410 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0503 1.1103 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0903 2.1865 0.0000 0.0000 1.9054 3.2393 1.8312 -0.0145 1.7383 -0.0179 3d2- 1.0384 1.1098 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1294 1.2311 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8842 14.9396 0.4657 0.9308 6.9397 13.8388 3.7624 1.9400 3.5252 1.7736 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17920845 0.00000000 -4.10053601 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.17807461 0.00000000 -2.11632372 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59136073 0.00000000 0.92659561 -214.59806347 0.00000000 -454.31814665 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.54523174 0.00000000 0.92651937 -30.56029189 0.00000000 2.61443501 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.86674432 0.00000000 1.38989341 119.85669022 0.00000000 -239.72343455 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.57230330 0.00000000 1.38977905 -16.59489352 0.00000000 33.16719682 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations18896.6128019.09 Properties 812.18 952.70 Gradients 0.00 0.00 Total time21436.8139861.94 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 3.38 4.00 6.75 2.00 3.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 183.02 27.00 156.64 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18693.0025339187.42 8859.0011676909.03 60 LUSCR2 22974.69 3952.00 837147.61 126.00 21210.32 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37350.0028735017.52 13779.0011962647.26 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1558.88 0.07 SIGMA1 14163 1.38 0.00 CNTRCT 390 3.06 0.00 SBDIAG 1 7183.32 0.34 PCG 1 523.10 0.02 SIGMA 13 10879.03 0.51 DIADNS 26 488.87 0.02 TRDNS2O 1 232.15 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 21436.81 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 11:03:09 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 11:03:10 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe72/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Fri Dec 27 14:35:32 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link ONEREL /work1/yannick/Fe92/molcas/Fe92.OneRel Making symbolic link COMREL /work1/yannick/Fe92/molcas/Fe92.ComRel Making symbolic link BASINT /work1/yannick/Fe92/molcas/Fe92.BasInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link SYMINFO /work1/yannick/Fe92/molcas/Fe92.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe92/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe92/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe92/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe92/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe92/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe92/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe92/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe92/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe92/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe92/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe92/molcas/purge.AMFI_INT Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: seward at Fri Dec 27 14:35:32 CET 2002 Input File: yannick.temp_interpret.21481 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 14:35:32 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0944862994 H23 -2.4500297442 -4.2435686800 0.0944862994 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0944862994 O23 -1.4874033256 -2.5760744676 0.0944862994 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.094486 2.593000 0.000000 0.050000 4 H23 -2.450030 -4.243569 0.094486 -1.296500 -2.245600 0.050000 5 H23 -2.450030 4.243569 0.094486 -1.296500 2.245600 0.050000 6 O1 2.974618 0.000000 0.094486 1.574100 0.000000 0.050000 7 O23 -1.487403 -2.576074 0.094486 -0.787100 -1.363200 0.050000 8 O23 -1.487403 2.576074 0.094486 -0.787100 1.363200 0.050000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.404275 5.486655 0.000000 4 H23 5.404269 5.486649 8.487148 0.000000 5 H23 5.404269 5.486649 8.487148 8.487137 0.000000 6 O1 3.747527 3.865379 1.925442 6.887284 6.887284 0.000000 7 O23 3.747551 3.865402 6.887368 1.925406 6.887248 5.152261 8 O23 3.747551 3.865402 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.403609 9.520292 6.403658 5.687233 10 N12 4.157378 7.928509 6.403609 6.403658 9.520292 5.687233 11 N3 4.157432 7.928538 9.520356 6.403639 6.403639 7.904027 12 N45 7.928509 4.157378 6.543722 9.615095 6.543771 5.844546 13 N45 7.928509 4.157378 6.543722 6.543771 9.615095 5.844546 14 N6 7.928538 4.157432 9.615158 6.543752 6.543752 8.017964 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.903997 5.687322 0.000000 10 N12 5.687322 7.903997 5.847568 0.000000 11 N3 5.687232 5.687232 5.847684 5.847684 0.000000 12 N45 8.017934 5.844633 9.599808 11.240568 11.240628 0.000000 13 N45 5.844633 8.017934 11.240568 9.599808 11.240628 5.847568 14 N6 5.844545 5.844545 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.859819 2.903413 0.000000 4 H23 2.859816 2.903410 4.491206 0.000000 5 H23 2.859816 2.903410 4.491206 4.491200 0.000000 6 O1 1.983106 2.045470 1.018900 3.644594 3.644594 0.000000 7 O23 1.983119 2.045483 3.644639 1.018881 3.644575 2.726459 8 O23 1.983119 2.045483 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.388644 5.037922 3.388670 3.009554 10 N12 2.199990 4.195587 3.388644 3.388670 5.037922 3.009554 11 N3 2.200019 4.195602 5.037956 3.388660 3.388660 4.182631 12 N45 4.195587 2.199990 3.462789 5.088090 3.462815 3.092801 13 N45 4.195587 2.199990 3.462789 3.462815 5.088090 3.092801 14 N6 4.195602 2.200019 5.088123 3.462805 3.462805 4.242924 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.182615 3.009601 0.000000 10 N12 3.009601 4.182615 3.094400 0.000000 11 N3 3.009554 3.009554 3.094461 3.094461 0.000000 12 N45 4.242908 3.092847 5.080000 5.948253 5.948285 0.000000 13 N45 3.092847 4.242908 5.948253 5.080000 5.948285 3.094400 14 N6 3.092800 3.092800 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.67329964 au Total Nuclear Potential Energy 375.67329964 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992860 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.68 0.02 ONEEL_ 11 127.30 0.05 M1INT 336 0.22 0.00 DRV2EL 1 1999.54 0.72 SORT2 1 574.99 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2764.55 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1999.53 k2 3.02 Seward 2764.55 Communication 0.00 Elapsed times: 1 k4 2904.36 k2 3.09 Seward 7950.94 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70845. AO_ShlQ_Proc 70685. AO_ShlQ_Skip 160. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Fri Dec 27 14:48:48 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Existing file returncode --- Start Module: rasscf at Fri Dec 27 14:48:49 CET 2002 Input File: yannick.temp_interpret.10123 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 14:48:49 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Fri Dec 27 14:35:38 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 8 1 -303.61603013 0.00E+00 9 113 1 0.51E-01 -0.24E+00 0.91 0.00 SX NO 10.52 2 1 8 1 -303.61732767 -0.13E-02 11 27 1 -0.65E-02 -0.18E+00 0.89 1.75 LS YES 5.38 3 1 8 1 -303.61762366 -0.30E-03 9 113 1 -0.36E-01 -0.36E-01 0.92 1.01 QN YES 5.38 4 1 7 1 -303.61777748 -0.15E-03 9 113 1 -0.65E-02 -0.22E-01 0.93 1.61 LS YES 5.38 5 1 7 1 -303.61780348 -0.26E-04 9 113 1 0.12E-01 -0.47E-01 0.93 1.00 QN YES 5.39 6 1 7 1 -303.61782641 -0.23E-04 9 113 1 0.50E-02 -0.21E-01 0.92 1.44 LS YES 5.39 7 1 7 1 -303.61782878 -0.24E-05 9 113 1 0.21E-02 -0.68E-02 0.92 1.00 QN YES 5.39 8 1 6 1 -303.61783242 -0.36E-05 9 113 1 -0.97E-03 -0.30E-02 0.92 1.43 LS YES 5.38 9 1 6 1 -303.61783279 -0.37E-06 9 113 1 -0.23E-02 -0.42E-02 0.92 1.01 QN YES 5.39 10 1 6 1 -303.61783353 -0.74E-06 9 113 1 -0.61E-03 -0.28E-02 0.92 1.67 LS YES 5.38 11 1 6 1 -303.61783367 -0.14E-06 9 113 1 0.52E-03 0.11E-02 0.92 1.00 QN YES 5.40 12 1 5 1 -303.61783376 -0.88E-07 9 113 1 0.21E-03 0.88E-03 0.92 1.82 LS YES 5.39 13 1 5 1 -303.61783378 -0.22E-07 16 104 1 0.70E-04 -0.31E-03 0.92 0.99 QN YES 5.39 14 1 5 1 -303.61783380 -0.17E-07 9 113 1 -0.52E-04 0.76E-03 0.92 2.18 QN YES 5.39 15 1 5 1 -303.61783381 -0.14E-07 16 104 1 -0.18E-04 0.60E-03 0.91 1.22 QN YES 5.40 16 1 5 1 -303.61783382 -0.42E-08 16 104 1 -0.17E-04 0.35E-03 0.91 2.50 QN YES 5.38 17 1 5 1 -303.61783382 -0.27E-08 13 18 1 -0.13E-04 0.31E-03 0.91 2.50 QN YES 5.35 18 1 5 1 -303.61783382 -0.21E-08 13 18 1 -0.12E-04 0.28E-03 0.91 2.50 QN YES 5.39 19 1 5 1 -303.61783382 -0.17E-08 13 18 1 -0.11E-04 0.25E-03 0.91 2.50 QN YES 5.39 20 1 4 1 -303.61783383 -0.14E-08 13 18 1 -0.10E-04 0.22E-03 0.91 2.50 QN YES 5.39 21 1 4 1 -303.61783383 -0.12E-08 13 18 1 -0.94E-05 0.20E-03 0.91 2.50 QN YES 5.38 22 1 4 1 -303.61783383 -0.10E-08 13 18 1 -0.87E-05 0.19E-03 0.91 2.50 QN YES 5.38 23 1 4 1 -303.61783383 -0.86E-09 13 18 1 -0.80E-05 0.17E-03 0.91 2.50 QN YES 5.37 24 1 4 1 -303.61783383 -0.74E-09 13 18 1 -0.74E-05 0.15E-03 0.91 2.50 QN YES 5.38 25 1 4 1 -303.61783383 -0.64E-09 13 18 1 -0.69E-05 0.14E-03 0.91 2.50 QN YES 5.38 26 1 4 1 -303.61783383 -0.56E-09 13 18 1 -0.64E-05 0.13E-03 0.91 2.50 QN YES 5.38 27 1 4 1 -303.61783383 -0.48E-09 13 18 1 -0.59E-05 0.12E-03 0.91 2.50 QN YES 5.39 28 1 4 1 -303.61783383 -0.42E-09 13 18 1 -0.55E-05 0.11E-03 0.90 2.50 QN YES 5.38 29 1 4 1 -303.61783383 -0.37E-09 13 18 1 -0.51E-05 0.10E-03 0.90 2.50 QN YES 5.38 30 1 4 1 -303.61783383 -0.32E-09 13 18 1 -0.48E-05 0.94E-04 0.90 2.50 QN YES 5.38 Convergence after 30 iterations 31 1 4 1 -303.61783383 -0.28E-09 13 18 1 -0.45E-05 0.94E-04 0.90 2.50 QN YES 5.37 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.617834 conf/sym 111111 2222 Coeff Weight 2 u2uuuu uuuu -1.00000 1.00000 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 2.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.61783383 RASSCF energy -303.61783383 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.700E-04 Max non-diagonal density matrix element 0.942E-04 Maximum BLB matrix element -0.446E-05 (orbital pair 13, 18 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.61783383 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8472 -4.5292 -3.2719 -3.2701 -2.9704 -2.9699 -1.5515 -1.5357 -0.9660 -0.9128 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0002 0.4307 -0.0001 0.0000 -0.0006 -0.0008 0.0199 0.0053 -0.0386 -0.0069 2 FE1 1s -0.0003 0.7582 0.0002 0.0000 -0.0015 -0.0026 0.0418 0.0111 -0.0808 -0.0144 3 FE1 1s -0.0003 0.5166 -0.0017 -0.0002 0.0002 0.0021 0.0296 0.0083 -0.0688 -0.0122 4 FE1 1s 0.0022 0.0260 0.0084 -0.0006 -0.0022 -0.0055 -0.0638 -0.0170 0.0702 0.0036 5 FE1 1s -0.0048 -0.0145 0.0408 0.0054 0.0000 0.0019 0.0202 0.0200 -0.1130 -0.0101 6 FE1 1s -0.0001 -0.0001 0.0040 0.0004 -0.0003 -0.0016 0.0036 0.0014 0.0049 -0.0026 7 FE1 2px 0.0000 0.0000 0.0003 -0.0001 0.1023 -0.0426 0.0012 -0.0047 -0.0007 0.0061 8 FE1 2px 0.0003 0.0003 0.0019 -0.0006 0.6768 -0.2820 0.0086 -0.0327 -0.0052 0.0432 9 FE1 2px 0.0002 0.0001 0.0010 0.0002 0.3663 -0.1520 0.0031 -0.0116 -0.0030 0.0187 10 FE1 2px -0.0005 0.0000 -0.0003 -0.0044 0.0056 -0.0023 -0.0041 0.0149 0.0037 -0.0051 11 FE1 2px -0.0007 0.0002 -0.0003 -0.0009 0.0001 -0.0002 0.0012 -0.0042 0.0037 -0.0048 12 FE1 2pz 0.0000 -0.0002 -0.0010 -0.0001 -0.0422 -0.1015 -0.0052 -0.0013 0.0079 0.0008 13 FE1 2pz -0.0003 -0.0011 -0.0064 -0.0004 -0.2793 -0.6721 -0.0358 -0.0089 0.0559 0.0058 14 FE1 2pz -0.0002 0.0000 -0.0039 -0.0002 -0.1545 -0.3704 -0.0149 -0.0036 0.0235 0.0010 15 FE1 2pz -0.0004 -0.0049 -0.0122 -0.0003 -0.0012 -0.0023 0.0151 0.0043 -0.0096 0.0106 16 FE1 2pz 0.0005 0.0032 -0.0114 -0.0012 0.0007 0.0029 -0.0081 -0.0051 0.0316 0.0111 17 FE1 3d0 0.0105 -0.0001 0.0218 0.0009 -0.0067 -0.0007 0.0313 0.0315 -0.0149 -0.0507 18 FE1 3d0 0.0043 0.0047 0.0123 0.0006 -0.0033 -0.0009 0.0136 0.0130 -0.0044 -0.0203 19 FE1 3d0 0.0017 0.0025 -0.0019 -0.0007 -0.0028 -0.0062 0.0008 -0.0022 0.0176 -0.0086 20 FE1 3d1+ -0.0006 -0.0003 -0.0012 -0.0002 0.0008 0.0003 0.0015 -0.0154 -0.0018 0.0463 21 FE1 3d1+ -0.0003 -0.0004 -0.0005 0.0008 0.0014 0.0001 0.0017 -0.0111 -0.0003 0.0207 22 FE1 3d1+ 0.0010 0.0001 -0.0004 0.0010 0.0002 -0.0004 -0.0013 0.0024 -0.0002 -0.0097 23 FE1 3d2+ 0.0001 -0.0001 0.0001 -0.0001 -0.0005 0.0001 -0.0022 0.0094 0.0019 -0.0163 24 FE1 3d2+ -0.0002 -0.0001 0.0002 -0.0001 -0.0005 0.0000 -0.0012 0.0068 0.0000 -0.0047 25 FE1 3d2+ 0.0013 0.0000 -0.0007 -0.0030 0.0007 0.0001 -0.0021 0.0034 0.0012 -0.0279 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0014 -0.0023 -0.0006 -0.0002 0.0001 0.0002 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 -0.0039 0.0022 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0002 -0.0008 -0.0001 0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0007 -0.0002 0.0005 0.0001 30 FE2 1s 0.4361 0.0000 0.0014 0.0001 -0.0001 -0.0006 0.0186 0.0039 -0.0445 -0.0001 31 FE2 1s 0.7788 -0.0002 0.0018 0.0003 0.0003 -0.0002 0.0401 0.0084 -0.0970 -0.0001 32 FE2 1s 0.5032 0.0002 0.0041 0.0000 -0.0015 -0.0039 0.0293 0.0061 -0.0796 -0.0004 33 FE2 1s 0.0095 -0.0004 -0.0041 0.0004 0.0033 0.0107 -0.0917 -0.0170 0.1655 0.0036 34 FE2 1s 0.0000 0.0064 -0.0452 -0.0049 0.0003 -0.0016 -0.0051 -0.0178 0.0564 0.0103 35 FE2 1s 0.0008 0.0006 -0.0038 -0.0006 0.0000 0.0008 -0.0014 -0.0009 0.0104 0.0028 36 FE2 2px 0.0000 0.0000 0.0065 -0.1126 -0.0001 0.0001 0.0011 -0.0042 -0.0005 0.0062 37 FE2 2px 0.0001 0.0000 0.0435 -0.7484 -0.0009 0.0004 0.0076 -0.0298 -0.0033 0.0447 38 FE2 2px 0.0000 0.0000 0.0222 -0.3813 -0.0006 0.0002 0.0020 -0.0070 -0.0009 0.0097 39 FE2 2px 0.0000 0.0000 0.0006 0.0045 0.0002 -0.0003 -0.0085 0.0303 0.0037 -0.0624 40 FE2 2px 0.0002 -0.0001 -0.0006 0.0018 0.0002 0.0000 0.0006 -0.0005 -0.0001 0.0101 41 FE2 2pz -0.0005 -0.0001 0.1121 0.0065 -0.0007 -0.0013 0.0044 0.0009 -0.0059 -0.0005 42 FE2 2pz -0.0034 -0.0007 0.7452 0.0434 -0.0047 -0.0085 0.0312 0.0066 -0.0420 -0.0036 43 FE2 2pz -0.0027 -0.0005 0.3829 0.0223 -0.0024 -0.0042 0.0094 0.0020 -0.0046 -0.0019 44 FE2 2pz 0.0006 -0.0018 -0.0141 -0.0007 0.0031 0.0090 -0.0359 -0.0067 0.0138 0.0121 45 FE2 2pz 0.0004 0.0019 -0.0118 -0.0015 -0.0005 -0.0011 -0.0012 -0.0030 -0.0181 0.0047 46 FE2 3d0 0.0012 -0.0003 0.0001 0.0001 0.0000 0.0005 -0.0009 0.0007 0.0292 0.0027 47 FE2 3d0 0.0010 -0.0005 -0.0021 -0.0003 0.0019 0.0045 -0.0032 -0.0006 0.0228 0.0025 48 FE2 3d0 -0.0064 -0.0015 -0.0027 0.0036 0.0010 0.0026 0.0032 0.0030 -0.0169 0.0143 49 FE2 3d1+ 0.0000 0.0000 -0.0002 0.0028 0.0000 0.0000 -0.0050 0.0196 0.0072 -0.0878 50 FE2 3d1+ 0.0002 0.0000 -0.0003 0.0020 0.0004 -0.0002 -0.0039 0.0161 0.0044 -0.0519 51 FE2 3d1+ 0.0007 0.0000 -0.0002 0.0030 -0.0003 0.0000 -0.0016 0.0028 0.0014 -0.0394 52 FE2 3d2+ -0.0001 -0.0001 -0.0002 0.0007 0.0002 0.0000 -0.0033 0.0122 0.0040 -0.0369 53 FE2 3d2+ 0.0000 0.0000 -0.0003 0.0005 0.0002 -0.0001 -0.0025 0.0095 0.0020 -0.0207 54 FE2 3d2+ -0.0001 0.0001 -0.0001 0.0014 0.0006 -0.0002 -0.0017 0.0059 0.0067 -0.0253 55 FE2 4f0 0.0002 0.0000 0.0002 0.0000 0.0001 0.0002 0.0005 0.0002 0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0009 0.0003 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0002 -0.0001 59 H1 1s 0.0006 0.0002 0.0006 0.0002 -0.0003 0.0001 -0.0821 0.0763 -0.1410 0.1690 60 H1 1s -0.0001 -0.0009 0.0012 0.0011 -0.0006 -0.0001 -0.0025 0.0092 -0.0528 0.0741 61 H23 1s 0.0002 0.0000 -0.0002 -0.0004 0.0002 0.0002 -0.0996 -0.1220 -0.2251 -0.2072 62 H23 1s 0.0005 -0.0018 0.0022 -0.0011 0.0000 -0.0010 -0.0022 -0.0105 -0.0809 -0.0889 63 O1 1s -0.0001 -0.0006 -0.0010 0.0018 -0.0048 -0.0015 0.3305 -0.2881 -0.0128 0.0515 64 O1 1s -0.0005 -0.0010 0.0032 -0.0044 0.0050 0.0000 -0.3896 0.3432 0.0271 -0.0835 65 O1 2px 0.0002 -0.0003 -0.0011 0.0022 -0.0044 -0.0013 -0.0175 0.0261 -0.3011 0.3646 66 O1 2px -0.0003 0.0009 -0.0020 0.0011 -0.0029 -0.0014 -0.0035 0.0066 -0.2458 0.3042 67 O1 2px 0.0005 0.0022 0.0006 -0.0007 -0.0005 0.0009 -0.0218 0.0106 -0.0263 0.0544 68 O1 2pz -0.0027 -0.0008 -0.0062 0.0021 0.0053 0.0010 -0.0065 -0.0098 0.0237 0.0506 69 O1 2pz -0.0018 -0.0013 -0.0059 0.0032 0.0045 0.0006 -0.0053 -0.0096 0.0235 0.0366 70 O1 2pz 0.0014 0.0010 -0.0061 0.0018 -0.0010 -0.0020 -0.0033 -0.0028 0.0440 0.0000 71 O1 3d0 0.0000 0.0001 -0.0002 -0.0004 0.0003 -0.0005 0.0037 -0.0034 0.0066 -0.0090 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 -0.0015 -0.0004 -0.0004 0.0005 0.0016 -0.0019 73 O1 3d2+ 0.0002 0.0002 0.0008 -0.0004 0.0008 0.0006 -0.0130 0.0114 -0.0082 0.0107 74 O23 1s -0.0011 -0.0017 -0.0041 -0.0020 0.0015 -0.0071 0.3972 0.4696 -0.0090 -0.0579 75 O23 1s 0.0012 -0.0009 0.0089 0.0054 -0.0036 0.0045 -0.4648 -0.5577 0.0273 0.0982 76 O23 2px 0.0016 0.0013 0.0045 0.0007 -0.0005 0.0025 0.0121 0.0266 0.2349 0.1231 77 O23 2px 0.0018 0.0000 0.0052 -0.0013 0.0009 0.0011 0.0059 0.0083 0.1893 0.1094 78 O23 2px 0.0019 -0.0018 0.0009 -0.0036 -0.0013 -0.0006 0.0131 0.0151 0.0158 0.0012 79 O23 2py 0.0007 0.0012 0.0037 0.0027 -0.0016 0.0057 0.0180 0.0287 0.4191 0.4429 80 O23 2py 0.0017 -0.0007 0.0054 0.0018 -0.0016 0.0037 0.0065 0.0073 0.3404 0.3655 81 O23 2py -0.0010 -0.0038 0.0011 0.0000 -0.0003 -0.0016 0.0297 0.0179 0.0235 0.0686 82 O23 2pz -0.0047 -0.0012 -0.0106 -0.0028 0.0015 0.0054 -0.0122 -0.0091 0.0425 0.0097 83 O23 2pz -0.0034 -0.0021 -0.0098 -0.0046 0.0005 0.0041 -0.0097 -0.0042 0.0405 0.0119 84 O23 2pz 0.0051 0.0018 -0.0140 -0.0060 0.0001 -0.0044 -0.0052 -0.0146 0.0860 -0.0105 85 O23 3d2- 0.0004 0.0003 0.0012 0.0000 0.0005 0.0013 -0.0140 -0.0159 -0.0106 -0.0121 86 O23 3d1- -0.0007 0.0006 -0.0016 -0.0015 -0.0007 0.0019 0.0005 0.0005 -0.0026 -0.0017 87 O23 3d0 0.0001 0.0002 -0.0005 0.0004 -0.0007 -0.0005 0.0046 0.0055 0.0100 0.0105 88 O23 3d1+ -0.0004 0.0003 -0.0010 0.0000 0.0004 0.0008 0.0000 0.0000 -0.0014 -0.0004 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 0.0007 -0.0011 0.0079 0.0099 0.0069 0.0044 90 N12 1s 0.0000 0.0015 -0.0001 -0.0001 0.0005 -0.0018 -0.0019 -0.0009 0.0103 0.0046 91 N12 2px 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0015 0.0028 0.0014 -0.0224 -0.0106 92 N12 2px 0.0000 -0.0005 -0.0005 0.0004 -0.0017 0.0017 0.0053 -0.0060 -0.0176 0.0019 93 N12 2py 0.0000 0.0002 0.0001 0.0000 -0.0006 0.0026 0.0052 0.0015 -0.0393 -0.0181 94 N12 2py 0.0011 -0.0005 -0.0017 -0.0010 -0.0006 0.0015 0.0037 0.0033 -0.0251 -0.0242 95 N12 2pz 0.0003 0.0003 0.0006 0.0000 -0.0007 0.0019 0.0056 0.0021 -0.0342 -0.0157 96 N12 2pz -0.0003 -0.0012 0.0008 -0.0003 0.0006 0.0045 0.0021 0.0004 -0.0323 -0.0122 97 N3 1s 0.0000 0.0006 0.0001 0.0001 -0.0011 -0.0001 -0.0010 -0.0002 0.0042 0.0010 98 N3 2px 0.0002 0.0001 0.0004 0.0000 -0.0016 -0.0005 -0.0012 -0.0001 0.0103 0.0020 99 N3 2px 0.0000 -0.0014 0.0012 -0.0002 0.0006 0.0012 0.0002 -0.0005 -0.0005 0.0017 100 N3 2pz -0.0001 0.0001 -0.0002 0.0000 0.0017 0.0003 0.0029 0.0010 -0.0197 -0.0049 101 N3 2pz -0.0002 -0.0017 -0.0003 0.0003 0.0040 0.0013 0.0023 0.0015 -0.0209 -0.0074 102 N45 1s 0.0013 -0.0001 -0.0023 -0.0013 0.0002 0.0003 -0.0025 -0.0014 0.0229 0.0075 103 N45 2px 0.0006 0.0003 0.0021 0.0007 -0.0003 -0.0002 0.0045 0.0030 -0.0540 -0.0181 104 N45 2px -0.0018 0.0002 0.0036 0.0020 -0.0008 0.0004 0.0064 -0.0042 -0.0451 -0.0189 105 N45 2py 0.0009 0.0004 0.0037 0.0015 -0.0006 -0.0003 0.0080 0.0040 -0.0933 -0.0309 106 N45 2py -0.0028 0.0003 0.0052 0.0028 0.0000 0.0002 0.0070 0.0071 -0.0696 -0.0279 107 N45 2pz -0.0006 -0.0003 -0.0028 -0.0013 0.0005 0.0002 -0.0069 -0.0034 0.0755 0.0246 108 N45 2pz -0.0023 -0.0005 -0.0052 0.0001 0.0008 0.0001 0.0014 -0.0031 0.0805 0.0354 109 N6 1s 0.0007 -0.0001 -0.0012 0.0011 0.0001 0.0001 -0.0014 0.0000 0.0126 -0.0090 110 N6 2px -0.0005 -0.0002 -0.0021 0.0014 0.0003 0.0001 -0.0048 -0.0010 0.0597 -0.0435 111 N6 2px 0.0012 -0.0001 -0.0027 0.0013 0.0002 -0.0002 -0.0042 -0.0030 0.0488 -0.0458 112 N6 2pz -0.0003 -0.0001 -0.0014 0.0010 0.0002 0.0001 -0.0035 -0.0009 0.0417 -0.0301 113 N6 2pz -0.0006 -0.0002 -0.0025 0.0021 0.0002 0.0001 -0.0006 -0.0003 0.0433 -0.0328 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8936 -0.8308 -0.7929 -0.7875 -0.7678 -0.7309 -0.7136 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 2.0000 1.0000 1 FE1 1s 0.0254 -0.0007 -0.0400 -0.0100 -0.0081 -0.0036 0.0041 -0.0007 -0.0062 -0.0021 2 FE1 1s 0.0571 -0.0012 -0.0751 -0.0191 -0.0150 -0.0081 0.0059 -0.0017 -0.0131 -0.0040 3 FE1 1s 0.0335 -0.0025 -0.1113 -0.0264 -0.0243 -0.0119 0.0128 -0.0015 -0.0123 -0.0078 4 FE1 1s 0.0125 0.0160 0.0413 0.0062 0.0136 0.2032 0.0948 0.0072 -0.0111 0.0229 5 FE1 1s -0.0798 -0.1510 0.0263 0.0424 0.0008 -0.4782 -0.1819 -0.0018 -0.0909 0.0454 6 FE1 1s 0.0696 -0.0118 -0.0125 -0.0063 -0.0149 0.0175 0.0656 -0.0002 0.0093 0.0063 7 FE1 2px 0.0005 0.0019 -0.0037 0.0086 0.0033 0.0035 -0.0037 0.0006 -0.0022 0.0003 8 FE1 2px 0.0036 0.0136 -0.0260 0.0610 0.0234 0.0247 -0.0265 0.0040 -0.0156 0.0023 9 FE1 2px 0.0026 0.0108 -0.0183 0.0258 0.0137 0.0281 -0.0329 0.0021 -0.0083 0.0000 10 FE1 2px -0.0041 -0.0415 0.0169 -0.0858 0.0211 -0.0016 0.0018 -0.0074 0.0146 0.0123 11 FE1 2px -0.0065 0.0393 0.0731 -0.0259 -0.0772 -0.1371 0.1546 -0.0046 0.0126 -0.0034 12 FE1 2pz -0.0022 0.0001 -0.0065 -0.0015 -0.0013 0.0054 0.0043 -0.0001 0.0010 -0.0001 13 FE1 2pz -0.0160 0.0009 -0.0460 -0.0104 -0.0095 0.0385 0.0309 -0.0004 0.0068 -0.0007 14 FE1 2pz 0.0047 -0.0002 -0.0549 -0.0136 -0.0119 0.0438 0.0383 0.0001 0.0065 0.0015 15 FE1 2pz -0.1446 0.0028 0.1361 0.0378 0.0335 -0.2556 -0.1878 -0.0012 -0.0273 -0.0322 16 FE1 2pz -0.0912 0.0395 0.1384 0.0354 0.0566 -0.0071 -0.1317 0.0018 0.0010 -0.0209 17 FE1 3d0 -0.0786 0.0148 0.2041 0.0110 0.1181 0.2451 0.2127 -0.0045 -0.7100 0.0697 18 FE1 3d0 -0.0210 0.0040 0.0838 0.0049 0.0460 0.1055 0.0956 -0.0014 -0.2838 0.0330 19 FE1 3d0 0.1572 0.0282 0.0044 -0.0031 0.0309 0.2356 0.0596 0.0013 -0.0054 0.0047 20 FE1 3d1+ 0.0069 0.0058 -0.0118 0.0330 -0.0175 -0.0459 0.0229 -0.2677 0.0406 0.1445 21 FE1 3d1+ 0.0029 0.0036 0.0035 0.0204 -0.0175 -0.0463 0.0423 -0.0880 0.0189 0.0479 22 FE1 3d1+ 0.0014 0.0610 0.0382 0.0078 -0.1325 -0.1464 0.1887 -0.0096 -0.0051 -0.0129 23 FE1 3d2+ -0.0010 0.0055 -0.0015 -0.0403 0.0482 0.0141 -0.0162 -0.6132 -0.0033 0.2893 24 FE1 3d2+ -0.0008 0.0023 -0.0072 -0.0222 0.0446 0.0214 -0.0267 -0.1873 -0.0015 0.0907 25 FE1 3d2+ 0.0104 0.0894 -0.0228 -0.0289 -0.0376 0.0309 -0.0289 0.0036 -0.0022 -0.0210 26 FE1 4f0 -0.0004 0.0000 0.0002 0.0000 -0.0004 0.0004 0.0012 0.0001 0.0015 0.0004 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0001 -0.0001 0.0002 0.0000 0.0003 0.0002 -0.0001 28 FE1 4f2+ -0.0001 -0.0002 0.0003 0.0015 -0.0013 0.0006 -0.0011 -0.0003 -0.0004 0.0001 29 FE1 4f3+ -0.0006 0.0000 0.0000 0.0000 -0.0001 0.0012 0.0010 -0.0001 0.0007 0.0002 30 FE2 1s -0.0538 0.0027 0.0047 0.0011 0.0014 0.0141 0.0097 0.0002 0.0270 0.0009 31 FE2 1s -0.1126 0.0046 0.0156 0.0040 0.0043 0.0302 0.0199 0.0004 0.0587 0.0014 32 FE2 1s -0.1176 0.0098 -0.0095 -0.0033 -0.0018 0.0332 0.0266 0.0005 0.0374 0.0045 33 FE2 1s 0.0956 -0.0348 -0.0770 -0.0133 -0.0221 -0.2582 -0.1432 -0.0035 -0.1544 -0.0293 34 FE2 1s 0.0537 0.1591 0.0269 -0.0289 0.0217 0.4894 0.1620 0.0004 0.1318 -0.0455 35 FE2 1s -0.0376 0.0097 0.0412 0.0118 0.0138 -0.0260 -0.0638 0.0002 -0.0053 -0.0058 36 FE2 2px 0.0007 0.0093 0.0018 -0.0083 -0.0002 0.0002 -0.0006 0.0007 -0.0002 0.0007 37 FE2 2px 0.0053 0.0668 0.0128 -0.0601 -0.0012 0.0011 -0.0043 0.0050 -0.0015 0.0054 38 FE2 2px 0.0023 0.0472 0.0048 -0.0166 -0.0085 0.0055 -0.0065 0.0016 -0.0005 -0.0052 39 FE2 2px -0.0085 -0.0821 -0.0146 0.1273 -0.0380 -0.0393 0.0453 -0.0150 -0.0053 -0.0055 40 FE2 2px -0.0059 -0.2372 -0.0268 0.0229 0.0997 0.0120 -0.0124 -0.0055 0.0021 0.0252 41 FE2 2pz 0.0087 -0.0004 0.0057 0.0013 0.0010 0.0042 0.0021 0.0000 0.0095 -0.0004 42 FE2 2pz 0.0625 -0.0026 0.0410 0.0095 0.0075 0.0302 0.0154 0.0000 0.0666 -0.0031 43 FE2 2pz 0.0579 -0.0031 0.0246 0.0054 0.0043 0.0251 0.0162 0.0002 0.0291 0.0042 44 FE2 2pz -0.3027 0.0230 -0.0764 -0.0166 -0.0108 -0.2216 -0.1350 -0.0014 -0.1006 -0.0368 45 FE2 2pz -0.1603 0.0359 -0.0233 -0.0110 -0.0096 0.0218 -0.0297 -0.0009 0.0014 -0.0118 46 FE2 3d0 -0.0197 0.0019 0.0260 0.0043 0.0113 0.0608 0.0473 -0.0393 -0.0297 -0.5952 47 FE2 3d0 -0.0113 0.0030 0.0218 0.0046 0.0060 0.0201 0.0108 -0.0097 -0.0132 -0.1440 48 FE2 3d0 -0.1532 -0.0305 0.0729 0.0241 0.0455 -0.1347 -0.0392 0.0036 -0.0231 0.0115 49 FE2 3d1+ -0.0018 0.0766 -0.0009 0.0610 -0.0496 0.0067 -0.0061 0.2137 0.0020 0.5778 50 FE2 3d1+ 0.0011 0.0868 0.0056 0.0321 -0.0472 0.0059 -0.0060 0.0503 -0.0001 0.1239 51 FE2 3d1+ -0.0017 0.2020 0.0239 0.0101 -0.1347 -0.0536 0.0500 -0.0081 -0.0101 -0.0519 52 FE2 3d2+ 0.0009 0.0692 -0.0176 0.0697 0.0267 -0.0194 0.0289 -0.5428 0.0063 -0.1549 53 FE2 3d2+ 0.0003 0.0702 -0.0087 0.0383 0.0099 -0.0163 0.0213 -0.1210 0.0035 -0.0418 54 FE2 3d2+ 0.0165 0.0445 -0.0158 0.0558 0.0476 0.0736 -0.0766 0.0191 0.0045 -0.0090 55 FE2 4f0 0.0000 0.0009 0.0012 0.0002 0.0001 0.0018 0.0012 0.0000 -0.0001 0.0006 56 FE2 4f1+ 0.0002 -0.0012 0.0002 -0.0005 0.0004 0.0001 0.0000 0.0000 0.0002 -0.0006 57 FE2 4f2+ 0.0005 -0.0006 -0.0004 0.0014 0.0019 -0.0005 0.0010 0.0008 0.0004 0.0001 58 FE2 4f3+ -0.0001 0.0001 -0.0009 -0.0002 -0.0002 -0.0013 -0.0009 0.0000 -0.0008 -0.0002 59 H1 1s 0.0315 0.0142 0.0256 0.0165 -0.0285 0.0209 -0.0088 0.0009 -0.0246 0.0058 60 H1 1s 0.0283 -0.0733 0.0554 0.0119 -0.0105 -0.0349 0.0533 -0.0057 -0.0017 0.0159 61 H23 1s 0.0324 -0.0139 0.0504 -0.0039 0.0530 0.0006 0.0246 -0.0021 0.0026 -0.0225 62 H23 1s 0.0555 0.0689 0.0669 0.0158 0.0443 0.0450 -0.0660 0.0057 0.0088 -0.0191 63 O1 1s 0.0196 -0.0137 0.0218 0.0199 -0.0206 -0.0075 -0.0016 -0.0102 -0.0131 0.0175 64 O1 1s -0.0272 -0.0364 -0.0257 -0.0362 0.0545 -0.0458 0.0582 0.0235 0.0480 -0.0203 65 O1 2px 0.0754 0.0203 0.0566 0.0402 -0.0611 0.0299 -0.0165 -0.0053 -0.0360 0.0189 66 O1 2px 0.0522 0.0524 0.0297 0.0295 -0.0509 0.0545 -0.0285 -0.0058 -0.0482 0.0180 67 O1 2px -0.0057 0.1050 -0.0332 0.0014 -0.0023 0.0693 -0.0728 0.0040 -0.0395 -0.0023 68 O1 2pz -0.0996 -0.0216 0.1946 -0.4220 0.0686 0.2274 0.0822 -0.0003 0.1554 0.0417 69 O1 2pz -0.0831 0.0053 0.1634 -0.3484 0.0344 0.1723 0.0755 0.0011 0.1211 0.0341 70 O1 2pz 0.1742 -0.1073 -0.0624 -0.0483 0.1137 0.3533 0.0355 0.0052 0.0617 0.0232 71 O1 3d0 -0.0003 -0.0015 -0.0026 0.0019 0.0019 -0.0037 0.0001 -0.0010 0.0019 -0.0003 72 O1 3d1+ 0.0021 -0.0034 -0.0026 0.0001 0.0023 0.0019 -0.0011 0.0003 -0.0011 0.0009 73 O1 3d2+ 0.0010 0.0004 0.0013 0.0008 -0.0009 0.0013 0.0006 0.0001 -0.0029 0.0006 74 O23 1s 0.0338 0.0105 0.0361 -0.0074 0.0357 -0.0082 -0.0261 0.0095 0.0340 -0.0263 75 O23 1s -0.0314 0.0388 -0.0575 0.0222 -0.0756 0.0507 -0.0422 -0.0230 -0.0082 0.0387 76 O23 2px -0.0615 -0.1779 0.0615 -0.0002 -0.6460 0.1961 -0.2382 -0.1182 -0.0851 0.0062 77 O23 2px -0.0374 -0.1176 0.0596 0.0037 -0.5350 0.1729 -0.2255 -0.1158 -0.0589 0.0098 78 O23 2px 0.0322 0.2041 -0.0188 0.0193 -0.1007 0.1722 -0.2387 -0.0003 -0.0054 -0.0253 79 O23 2py -0.0661 0.1288 -0.1620 0.0126 0.2440 -0.1086 0.1090 0.0646 -0.0102 0.0572 80 O23 2py -0.0394 0.1273 -0.1082 0.0189 0.2020 -0.1052 0.0575 0.0621 0.0106 0.0585 81 O23 2py 0.0097 -0.0014 0.0166 -0.0004 0.0274 -0.0646 0.0466 0.0022 0.0416 0.0163 82 O23 2pz -0.1987 0.0350 0.1384 0.4951 -0.0046 0.3882 0.3188 0.0043 0.2609 0.0395 83 O23 2pz -0.1706 0.0027 0.0976 0.4069 0.0143 0.3269 0.2431 0.0010 0.2002 0.0371 84 O23 2pz 0.3632 0.2198 -0.0608 -0.0253 -0.1543 0.4361 0.4347 -0.0078 0.1153 -0.0255 85 O23 3d2- 0.0002 -0.0002 0.0017 -0.0004 0.0036 0.0005 0.0035 0.0011 -0.0028 -0.0015 86 O23 3d1- -0.0040 -0.0039 0.0022 0.0012 0.0016 0.0013 -0.0041 -0.0007 0.0024 0.0004 87 O23 3d0 0.0011 0.0012 -0.0033 -0.0030 -0.0035 -0.0031 -0.0050 0.0011 0.0006 0.0004 88 O23 3d1+ -0.0025 0.0006 0.0006 0.0007 0.0037 -0.0012 0.0014 0.0018 0.0021 -0.0007 89 O23 3d2+ -0.0002 -0.0002 -0.0015 0.0000 0.0003 -0.0015 -0.0001 0.0022 0.0021 0.0000 90 N12 1s -0.0158 -0.0030 0.1020 0.0167 -0.0068 -0.0879 0.0059 -0.0004 0.0024 -0.0016 91 N12 2px 0.0403 0.0097 -0.2433 -0.0440 0.0188 0.2117 -0.0182 -0.0037 0.0000 0.0060 92 N12 2px 0.0537 0.0009 -0.2567 -0.0112 0.0806 0.3067 -0.1083 0.0117 -0.0104 0.0037 93 N12 2py 0.0699 0.0173 -0.4255 -0.0643 0.0316 0.3733 -0.0371 0.0096 -0.0022 0.0021 94 N12 2py 0.0909 0.0435 -0.3836 -0.0692 0.0341 0.3892 -0.0320 0.0054 -0.0123 -0.0022 95 N12 2pz 0.0563 0.0156 -0.3406 -0.0520 0.0325 0.3056 -0.0274 0.0019 -0.0199 0.0061 96 N12 2pz 0.0536 -0.0014 -0.4255 -0.0754 0.0211 0.3595 -0.0032 0.0089 0.0117 0.0092 97 N3 1s -0.0063 0.0041 0.0232 0.0159 0.0382 0.0248 -0.0837 0.0005 -0.0017 -0.0020 98 N3 2px -0.0192 0.0124 0.0664 0.0434 0.1031 0.0685 -0.2224 0.0046 -0.0132 -0.0061 99 N3 2px -0.0258 0.0149 0.0105 0.0367 0.1041 0.0873 -0.2427 0.0072 -0.0078 -0.0071 100 N3 2pz 0.0341 -0.0255 -0.1136 -0.0843 -0.2036 -0.1377 0.4461 -0.0065 0.0103 0.0120 101 N3 2pz 0.0345 -0.0150 -0.1510 -0.0995 -0.2574 -0.1726 0.5550 -0.0151 0.0245 0.0142 102 N45 1s 0.0896 -0.0773 0.0275 0.0104 0.0299 0.0225 0.0193 -0.0003 0.0123 0.0095 103 N45 2px -0.2218 0.1916 -0.0674 -0.0195 -0.0702 -0.0587 -0.0481 -0.0005 -0.0319 -0.0276 104 N45 2px -0.1953 0.3204 -0.0241 -0.0556 -0.1289 -0.0789 -0.0363 0.0048 -0.0354 -0.0446 105 N45 2py -0.3827 0.3440 -0.1118 -0.0494 -0.1282 -0.0984 -0.0884 0.0064 -0.0553 -0.0429 106 N45 2py -0.3151 0.2889 -0.0751 -0.0108 -0.0788 -0.0869 -0.0952 0.0086 -0.0487 -0.0436 107 N45 2pz 0.3085 -0.2842 0.0872 0.0383 0.1003 0.0749 0.0661 -0.0030 0.0425 0.0415 108 N45 2pz 0.3523 -0.3139 0.1400 0.0472 0.1635 0.1388 0.1144 -0.0024 0.0771 0.0539 109 N6 1s 0.0482 0.0727 0.0223 0.0005 -0.0200 0.0157 0.0030 0.0006 0.0052 -0.0063 110 N6 2px 0.2381 0.3666 0.1082 -0.0007 -0.0987 0.0819 0.0139 0.0062 0.0270 -0.0371 111 N6 2px 0.2116 0.4244 0.0866 -0.0079 -0.1166 0.0947 0.0070 0.0100 0.0265 -0.0549 112 N6 2pz 0.1657 0.2637 0.0737 -0.0033 -0.0679 0.0534 0.0076 0.0041 0.0180 -0.0258 113 N6 2pz 0.1836 0.2880 0.1034 0.0048 -0.0862 0.0673 0.0390 0.0062 0.0282 -0.0386 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2007 -0.1739 -0.1630 -0.1416 -0.1311 -0.1049 -0.0902 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0013 -0.0028 0.0014 0.0059 0.0172 0.0009 0.0001 0.0001 -0.0022 0.0229 2 FE1 1s -0.0036 -0.0051 0.0034 0.0167 0.0365 0.0011 0.0040 0.0001 -0.0064 0.0510 3 FE1 1s -0.0003 -0.0107 0.0023 -0.0026 0.0407 0.0060 -0.0135 0.0014 0.0022 0.0476 4 FE1 1s -0.0077 0.0408 -0.0093 -0.0268 -0.3683 -0.0532 0.1035 -0.0680 -0.0744 -0.6666 5 FE1 1s 0.0469 -0.0185 0.0057 -1.8843 1.9543 0.3967 0.3612 0.2755 3.2143 0.4696 6 FE1 1s 0.0065 0.0012 -0.0059 -0.0846 -0.6043 -0.0285 -0.9192 -0.1075 3.3336 2.2011 7 FE1 2px 0.0012 -0.0006 -0.0015 0.0001 0.0000 -0.0017 -0.0002 -0.0020 -0.0004 -0.0007 8 FE1 2px 0.0088 -0.0042 -0.0107 0.0007 0.0001 -0.0124 -0.0011 -0.0143 -0.0030 -0.0048 9 FE1 2px -0.0044 0.0008 0.0021 0.0010 -0.0039 0.0106 -0.0020 0.0009 -0.0030 -0.0076 10 FE1 2px -0.0005 -0.0023 0.0479 -0.0067 0.0414 -0.2805 0.0012 -0.0858 0.0045 0.0820 11 FE1 2px 0.0249 -0.0101 -0.0358 -0.0417 0.0111 -0.1997 -0.3128 2.2030 -0.0119 0.0782 12 FE1 2pz -0.0004 -0.0002 0.0004 -0.0011 0.0005 0.0002 0.0032 0.0003 0.0027 -0.0003 13 FE1 2pz -0.0030 -0.0010 0.0025 -0.0082 0.0038 0.0015 0.0233 0.0022 0.0197 -0.0019 14 FE1 2pz -0.0005 0.0014 0.0003 -0.0099 -0.0168 -0.0021 -0.0108 -0.0023 -0.0002 -0.0252 15 FE1 2pz 0.0143 -0.0398 0.0020 0.0345 0.1961 0.0339 0.1932 0.0679 0.1244 0.3401 16 FE1 2pz -0.0141 -0.0042 0.0088 0.6208 -0.7763 -0.1714 -1.1940 -0.2256 -2.4450 -1.4333 17 FE1 3d0 -0.0474 0.0738 0.0154 0.0006 0.0209 0.0042 0.0241 0.0033 0.0169 0.0294 18 FE1 3d0 -0.0141 0.0340 0.0008 0.0141 0.0032 0.0044 0.0112 0.0015 -0.0092 0.0156 19 FE1 3d0 -0.0258 0.0237 0.0102 0.1206 -0.1489 -0.0621 0.0632 -0.0275 0.0278 -0.0728 20 FE1 3d1+ -0.7131 -0.0280 0.4164 -0.0004 -0.0026 0.0090 -0.0073 -0.0190 -0.0065 -0.0052 21 FE1 3d1+ -0.2285 -0.0122 0.1278 -0.0003 -0.0021 0.0176 -0.0060 0.0044 -0.0038 -0.0030 22 FE1 3d1+ 0.0512 -0.0107 -0.1049 0.0061 -0.0286 0.0514 0.1012 -0.3662 0.0336 -0.0924 23 FE1 3d2+ 0.0601 -0.3337 -0.4540 -0.0005 0.0026 -0.0159 0.0058 -0.0009 0.0049 0.0021 24 FE1 3d2+ 0.0153 -0.1022 -0.1305 -0.0013 0.0060 -0.0061 -0.0001 -0.0103 0.0011 0.0127 25 FE1 3d2+ -0.0517 0.0187 0.0021 0.0046 -0.0482 -0.0876 0.0133 0.2021 0.0137 -0.1636 26 FE1 4f0 0.0001 0.0004 -0.0002 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 0.0006 27 FE1 4f1+ -0.0001 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 28 FE1 4f2+ 0.0004 -0.0001 -0.0003 0.0000 -0.0001 -0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0002 -0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0003 0.0000 30 FE2 1s -0.0003 0.0011 -0.0006 0.0182 0.0151 -0.0001 -0.0122 0.0010 -0.0186 0.0356 31 FE2 1s -0.0004 0.0016 -0.0010 0.0450 0.0338 0.0003 -0.0237 0.0028 -0.0424 0.0838 32 FE2 1s -0.0015 0.0067 -0.0027 0.0257 0.0339 -0.0024 -0.0420 0.0010 -0.0423 0.0693 33 FE2 1s 0.0153 -0.0469 0.0113 -0.2807 -0.1800 -0.0057 0.1534 -0.0232 0.3283 -0.5061 34 FE2 1s -0.0511 0.0190 -0.0001 1.5898 -1.5538 -0.4061 -1.1794 -0.3116 -2.5021 -2.6951 35 FE2 1s -0.0048 -0.0004 0.0023 -0.4799 -0.2226 -0.0196 1.2154 0.1108 -3.8459 -0.5984 36 FE2 2px 0.0012 -0.0004 0.0014 -0.0002 0.0005 -0.0038 -0.0002 0.0000 0.0003 0.0001 37 FE2 2px 0.0087 -0.0030 0.0101 -0.0011 0.0040 -0.0280 -0.0014 0.0001 0.0024 0.0005 38 FE2 2px -0.0053 0.0030 -0.0054 -0.0018 0.0015 0.0032 -0.0046 0.0119 0.0008 -0.0001 39 FE2 2px 0.0043 -0.0005 -0.0489 0.0364 -0.0256 -0.1093 0.0918 -0.2324 -0.0176 0.0286 40 FE2 2px 0.0308 -0.0121 0.0498 -0.0519 -0.0137 1.7378 0.0046 -1.2764 -0.0056 -0.0578 41 FE2 2pz 0.0001 -0.0005 0.0001 -0.0021 0.0022 0.0002 -0.0011 -0.0003 0.0006 0.0005 42 FE2 2pz 0.0006 -0.0036 0.0005 -0.0156 0.0161 0.0017 -0.0081 -0.0023 0.0048 0.0038 43 FE2 2pz 0.0000 0.0043 -0.0013 0.0323 -0.0001 0.0025 0.0135 0.0007 -0.0201 0.0292 44 FE2 2pz 0.0067 -0.0396 0.0052 -0.3542 0.0931 -0.0368 -0.2746 0.0020 0.1575 -0.2507 45 FE2 2pz -0.0094 0.0019 -0.0009 1.3741 -1.3253 -0.0633 0.7918 0.0223 -1.8020 -0.7512 46 FE2 3d0 0.0084 -0.6588 0.1604 0.0180 -0.0159 0.0004 0.0175 0.0007 -0.0186 -0.0073 47 FE2 3d0 0.0008 -0.1584 0.0381 -0.0011 0.0022 -0.0003 0.0143 -0.0031 0.0014 -0.0078 48 FE2 3d0 0.0263 -0.0113 0.0088 -0.1594 0.1203 0.0549 0.0039 0.1161 0.2230 0.1453 49 FE2 3d1+ 0.2981 -0.4270 0.4252 0.0015 -0.0024 0.0193 0.0024 -0.0212 -0.0030 -0.0013 50 FE2 3d1+ 0.0570 -0.0946 0.0819 0.0000 0.0015 -0.0130 0.0001 -0.0035 0.0003 0.0046 51 FE2 3d1+ -0.0284 0.0210 -0.1010 -0.0208 0.0061 0.2606 0.0361 -0.2355 0.0319 0.0098 52 FE2 3d2+ 0.4433 0.2946 0.4761 0.0008 0.0002 -0.0105 0.0013 -0.0049 0.0007 -0.0063 53 FE2 3d2+ 0.0949 0.0686 0.0943 -0.0034 0.0048 -0.0110 -0.0008 0.0073 0.0037 0.0055 54 FE2 3d2+ -0.0555 0.0086 -0.0098 0.0275 -0.0418 0.1584 0.0056 -0.1646 -0.0351 -0.0867 55 FE2 4f0 -0.0002 0.0009 -0.0003 -0.0001 -0.0006 0.0001 0.0006 -0.0001 -0.0002 -0.0009 56 FE2 4f1+ -0.0002 0.0005 -0.0002 0.0000 0.0000 0.0002 -0.0001 -0.0001 -0.0001 0.0004 57 FE2 4f2+ -0.0008 -0.0003 -0.0007 -0.0001 0.0000 -0.0005 0.0001 0.0006 0.0000 -0.0002 58 FE2 4f3+ 0.0000 -0.0002 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 -0.0001 0.0005 59 H1 1s 0.0294 -0.0154 0.0020 -0.0071 -0.0190 0.0028 0.0181 0.0091 0.0210 -0.0320 60 H1 1s 0.0514 -0.0174 -0.0007 0.0382 0.0589 0.0625 -0.0393 0.0057 -0.0850 0.1364 61 H23 1s -0.0310 -0.0029 0.0031 -0.0158 -0.0339 -0.0036 0.0334 -0.0058 0.0386 -0.0704 62 H23 1s -0.0526 0.0138 0.0024 0.1038 0.0686 -0.0381 -0.0092 -0.0072 -0.1603 0.2962 63 O1 1s 0.0527 -0.0205 -0.0015 -0.0217 -0.0447 0.0314 0.0285 0.0255 0.0277 -0.0483 64 O1 1s -0.0811 0.0303 0.0137 0.0764 0.1433 -0.1699 -0.0745 -0.1175 -0.1032 0.1985 65 O1 2px 0.0672 -0.0359 0.0102 0.0163 0.0258 -0.0464 -0.0049 -0.0441 -0.0158 0.0051 66 O1 2px 0.0761 -0.0392 0.0041 -0.0117 0.0282 -0.0968 -0.0325 -0.0830 -0.0098 -0.0157 67 O1 2px 0.0020 0.0007 -0.0058 -0.1392 -0.1975 -0.3678 0.1338 -0.1006 0.2737 -0.4444 68 O1 2pz 0.0176 0.0409 0.1019 -0.0211 -0.0009 0.0435 0.0333 -0.0449 0.0082 -0.0272 69 O1 2pz 0.0079 0.0399 0.0975 -0.0312 -0.0107 0.0621 0.0555 -0.0556 0.0220 -0.0576 70 O1 2pz -0.0297 0.0187 0.0744 0.2222 -0.1504 0.1911 -0.0891 -0.5113 -0.2492 -0.0135 71 O1 3d0 -0.0021 0.0002 -0.0007 -0.0007 -0.0006 0.0036 -0.0018 0.0020 -0.0008 -0.0002 72 O1 3d1+ -0.0016 0.0006 0.0036 0.0011 -0.0011 -0.0010 -0.0005 0.0012 -0.0007 -0.0003 73 O1 3d2+ 0.0028 -0.0012 -0.0004 0.0011 0.0022 -0.0030 -0.0009 -0.0022 -0.0006 0.0007 74 O23 1s -0.0530 0.0113 0.0053 -0.0412 -0.0814 -0.0332 0.0585 -0.0192 0.0505 -0.1100 75 O23 1s 0.0832 -0.0130 -0.0212 0.1441 0.2427 0.1724 -0.2048 0.0989 -0.2168 0.3906 76 O23 2px 0.0226 0.0235 0.0040 -0.0129 -0.0055 -0.0843 0.0107 -0.0645 0.0085 0.0148 77 O23 2px 0.0203 0.0217 -0.0030 0.0133 0.0019 -0.0475 0.0305 -0.0437 -0.0030 0.0610 78 O23 2px -0.0833 0.0302 -0.0158 0.2548 0.0309 -0.5862 0.1978 -0.2911 -0.2224 0.2554 79 O23 2py 0.0669 -0.0126 -0.0029 -0.0230 -0.0448 -0.0105 0.0296 -0.0070 0.0271 -0.0517 80 O23 2py 0.0793 -0.0113 -0.0130 0.0304 -0.0404 -0.0696 0.1064 -0.0524 0.0173 -0.0070 81 O23 2py 0.0527 -0.0111 -0.0118 0.2744 0.3648 0.0031 -0.0525 0.0462 -0.4040 1.2836 82 O23 2pz -0.0251 0.0448 -0.1217 -0.0429 0.0038 -0.0360 0.0638 0.0470 0.0291 -0.0530 83 O23 2pz -0.0171 0.0341 -0.1148 -0.0666 -0.0059 -0.0428 0.0897 0.0553 0.0521 -0.1050 84 O23 2pz -0.0275 0.0356 -0.0840 0.3579 -0.2239 -0.4956 -0.2747 0.3174 -0.3567 -0.0297 85 O23 3d2- -0.0021 0.0004 0.0006 0.0016 0.0031 0.0039 -0.0024 0.0024 -0.0008 0.0017 86 O23 3d1- -0.0017 -0.0009 0.0030 -0.0019 0.0020 0.0000 -0.0005 0.0003 0.0001 0.0002 87 O23 3d0 0.0024 -0.0001 0.0006 -0.0010 -0.0004 -0.0039 -0.0027 -0.0024 -0.0014 -0.0012 88 O23 3d1+ -0.0001 0.0005 0.0022 -0.0013 0.0012 -0.0012 0.0002 0.0027 0.0007 0.0005 89 O23 3d2+ 0.0021 0.0005 -0.0003 -0.0010 -0.0019 0.0005 0.0013 0.0005 0.0006 0.0003 90 N12 1s 0.0068 -0.0044 -0.0075 0.0082 0.0290 -0.0037 0.0255 -0.0048 0.0114 0.0352 91 N12 2px -0.0260 0.0094 0.0232 -0.0097 -0.0187 0.0193 0.0050 0.0615 0.0098 -0.0245 92 N12 2px -0.0481 0.0214 0.0665 0.0061 0.0109 0.0012 0.0617 -0.0150 0.0484 0.0324 93 N12 2py -0.0350 0.0231 0.0398 -0.0159 -0.0296 0.0008 0.0249 -0.0397 0.0179 -0.0661 94 N12 2py -0.0717 0.0312 0.0555 0.0142 -0.0217 -0.0234 0.1579 -0.1406 0.1071 -0.1305 95 N12 2pz -0.0327 0.0171 0.0312 -0.0048 -0.0402 -0.0056 -0.0698 -0.0238 -0.0726 -0.0958 96 N12 2pz -0.0524 0.0254 0.0609 -0.0126 -0.0099 -0.0011 -0.0252 -0.0801 -0.0694 -0.0861 97 N3 1s -0.0075 0.0017 0.0094 0.0041 0.0124 0.0076 0.0069 0.0095 0.0029 0.0157 98 N3 2px -0.0163 0.0063 0.0231 0.0067 -0.0013 0.0077 -0.0363 0.0012 -0.0324 -0.0173 99 N3 2px -0.0472 0.0139 0.0517 -0.0093 -0.0303 -0.0130 -0.0911 -0.1503 -0.0944 -0.0747 100 N3 2pz 0.0509 -0.0126 -0.0597 -0.0100 -0.0192 -0.0138 0.0046 0.0082 -0.0041 -0.0514 101 N3 2pz 0.0866 -0.0227 -0.1071 -0.0241 -0.0032 -0.0118 0.0490 0.0774 0.0342 -0.0617 102 N45 1s 0.0084 -0.0011 0.0108 0.0466 0.0023 -0.0149 0.0069 0.0050 -0.0275 0.0416 103 N45 2px -0.0232 0.0070 -0.0323 -0.0176 -0.0318 0.1067 0.0231 -0.0361 0.0119 -0.0282 104 N45 2px -0.0364 0.0116 -0.0723 0.0296 -0.0647 0.1214 0.1138 -0.0422 -0.0018 0.0312 105 N45 2py -0.0443 0.0074 -0.0549 -0.0299 -0.0429 -0.0488 0.0402 0.0456 0.0458 -0.1087 106 N45 2py -0.0522 0.0100 -0.0551 0.0687 -0.1137 -0.1409 0.1711 0.1468 0.0390 -0.1930 107 N45 2pz 0.0353 -0.0041 0.0438 0.1013 -0.0429 0.0021 0.0775 0.0208 -0.1157 0.0564 108 N45 2pz 0.0551 -0.0148 0.0762 0.0504 0.0617 0.0304 -0.0189 0.0853 -0.1987 0.2536 109 N6 1s -0.0089 0.0049 -0.0123 0.0236 -0.0012 0.0158 0.0036 0.0003 -0.0154 0.0196 110 N6 2px -0.0516 0.0256 -0.0682 0.0185 0.0230 0.0086 -0.0241 0.0183 -0.0256 0.0508 111 N6 2px -0.0781 0.0364 -0.0969 -0.0148 0.0508 -0.1034 -0.0954 0.0524 -0.0413 0.0618 112 N6 2pz -0.0362 0.0217 -0.0481 0.0517 -0.0241 0.0003 0.0451 -0.0010 -0.0579 0.0397 113 N6 2pz -0.0454 0.0238 -0.0727 0.0326 0.0096 -0.0358 0.0378 0.0070 -0.0890 0.1285 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0790 -0.0568 -0.0442 -0.0330 -0.0282 -0.0178 -0.0048 0.0089 0.0133 0.0301 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 -0.0013 -0.0003 -0.0013 -0.0055 -0.0081 0.0006 -0.0211 -0.0095 -0.0010 2 FE1 1s 0.0064 -0.0026 0.0019 0.0000 -0.0109 -0.0174 -0.0007 -0.0403 -0.0006 0.0080 3 FE1 1s 0.0083 -0.0042 -0.0114 -0.0143 -0.0167 -0.0184 0.0071 -0.0744 -0.1002 -0.0428 4 FE1 1s -0.1484 -0.0175 0.3537 0.1142 -0.4474 -0.1654 0.5555 0.0989 2.1208 0.8513 5 FE1 1s -0.2003 0.2186 3.8546 -0.0925 2.7405 0.4965 0.6328 5.1584 -1.0302 -2.0807 6 FE1 1s 0.2417 0.3077 1.9518 0.2212 0.5538 0.2809 -0.2003 2.0167 0.2212 -0.4466 7 FE1 2px 0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 -0.0012 -0.0001 0.0008 -0.0016 8 FE1 2px 0.0166 0.0041 0.0033 -0.0085 0.0060 0.0169 -0.0089 -0.0009 0.0055 -0.0114 9 FE1 2px 0.0192 -0.0003 0.0018 -0.0165 -0.0036 0.0036 0.0032 0.0131 0.0008 0.0072 10 FE1 2px -0.4919 -0.2002 -0.0210 0.3758 -0.0056 0.2054 -0.0799 -0.0460 0.0211 -0.0503 11 FE1 2px -0.0041 1.2029 0.0337 0.1131 0.4259 0.5271 -0.3378 -0.9828 0.3314 -0.9937 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0002 0.0012 -0.0031 0.0043 -0.0063 0.0064 -0.0001 13 FE1 2pz -0.0049 -0.0060 -0.0011 -0.0011 0.0086 -0.0226 0.0311 -0.0455 0.0464 -0.0010 14 FE1 2pz -0.0088 -0.0062 0.0047 0.0053 0.0430 -0.0143 0.0219 0.0133 -0.0152 -0.0116 15 FE1 2pz 0.0871 0.0308 -0.3115 -0.1567 -0.2631 0.2171 -0.7220 -0.5242 -0.3195 -0.0314 16 FE1 2pz -0.1974 -0.3199 -1.2640 -0.1333 -1.1391 -0.5283 0.7044 -3.7344 0.5687 1.2624 17 FE1 3d0 0.0045 0.0010 0.0120 -0.0010 -0.0373 -0.0098 0.0467 -0.0733 -0.0742 0.0183 18 FE1 3d0 0.0032 0.0019 0.0269 -0.0007 -0.0314 -0.0103 0.0818 -0.0192 -0.0061 -0.0032 19 FE1 3d0 0.0105 0.0311 -0.3562 0.2503 0.4762 0.0007 -0.3568 0.9413 -0.4210 0.0777 20 FE1 3d1+ -0.0138 -0.0286 0.0018 0.0077 0.0073 0.0671 -0.0033 0.0102 0.0055 0.0035 21 FE1 3d1+ 0.0142 0.0028 0.0012 -0.0020 0.0163 0.0436 -0.0022 -0.0025 0.0003 -0.0005 22 FE1 3d1+ 0.1546 -0.0031 -0.0162 0.0859 -0.2875 -0.2074 0.1678 0.2665 0.0077 0.3133 23 FE1 3d2+ 0.0109 0.0172 -0.0016 -0.0066 0.0164 0.0380 0.0089 -0.0265 -0.0004 -0.0136 24 FE1 3d2+ -0.0154 -0.0260 0.0020 -0.0124 0.0266 0.0300 -0.0078 -0.0289 -0.0056 -0.0233 25 FE1 3d2+ 0.2833 0.5827 -0.0352 0.3746 -0.2854 -0.0689 0.1776 0.1723 0.1007 0.2916 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 -0.0024 0.0005 -0.0005 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 -0.0003 -0.0001 0.0003 -0.0006 28 FE1 4f2+ -0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0015 0.0001 0.0006 -0.0006 0.0006 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 -0.0007 0.0006 0.0013 0.0003 30 FE2 1s 0.0012 -0.0022 0.0057 0.0080 0.0449 0.0012 -0.0561 -0.0303 -0.0393 0.0886 31 FE2 1s 0.0043 -0.0052 0.0063 0.0169 0.1016 0.0018 -0.1111 -0.0598 -0.0729 0.1869 32 FE2 1s -0.0045 -0.0045 0.0400 0.0246 0.1116 0.0065 -0.2011 -0.1094 -0.1619 0.2742 33 FE2 1s -0.0399 -0.0237 -0.1775 0.0030 -0.1135 -0.3022 2.2101 1.0412 2.0485 -1.8970 34 FE2 1s -0.3164 -0.4009 -3.5017 0.1277 -1.5499 -0.5968 -1.8752 -6.4540 -1.8096 3.0272 35 FE2 1s 0.0870 -0.2057 -2.1362 -0.2605 -1.0476 -0.1145 0.1917 -1.6490 0.0925 0.2163 36 FE2 2px 0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0042 -0.0014 -0.0040 0.0002 -0.0064 37 FE2 2px 0.0143 -0.0007 -0.0006 -0.0313 0.0283 0.0311 -0.0101 -0.0294 0.0012 -0.0472 38 FE2 2px 0.0059 0.0059 -0.0013 0.0044 0.0166 0.0243 -0.0068 -0.0195 0.0040 -0.0270 39 FE2 2px -0.3019 -0.3530 0.0180 -0.0172 -0.3643 -0.4341 0.1795 0.4809 -0.1003 0.6412 40 FE2 2px 1.1541 -0.3926 0.1021 -1.4941 0.5610 -0.4790 -0.2370 -0.0915 -0.1709 -0.4023 41 FE2 2pz 0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0025 -0.0016 0.0016 -0.0029 -0.0044 42 FE2 2pz 0.0097 0.0065 -0.0145 -0.0155 -0.0815 0.0181 -0.0121 0.0114 -0.0212 -0.0324 43 FE2 2pz 0.0088 0.0045 -0.0015 -0.0005 -0.0158 0.0052 0.0166 0.0474 0.0075 -0.0070 44 FE2 2pz -0.1729 -0.1224 0.0785 0.0879 0.7652 -0.2171 -0.1468 -1.1199 0.2495 0.5963 45 FE2 2pz 0.1415 -0.1304 -2.9886 -0.4378 -2.1213 0.1343 -1.2384 -2.4824 -0.3144 0.5880 46 FE2 3d0 -0.0031 0.0038 0.0718 0.0050 -0.0127 0.0012 0.0173 0.0109 -0.0329 0.0007 47 FE2 3d0 0.0020 0.0067 0.0356 0.0044 -0.0709 -0.0063 0.0500 0.0017 0.0433 -0.0031 48 FE2 3d0 -0.0456 -0.1436 -0.5275 -0.3288 0.8372 0.1808 -1.2222 -1.0847 -0.2164 0.0414 49 FE2 3d1+ -0.0042 0.0475 -0.0017 0.0072 -0.0026 -0.0105 0.0046 0.0052 0.0010 0.0162 50 FE2 3d1+ -0.0337 -0.0015 -0.0041 0.0088 0.0027 0.0082 -0.0009 -0.0033 -0.0017 -0.0153 51 FE2 3d1+ 0.0774 -0.3200 0.0597 -0.2547 -0.0451 -0.0851 -0.1034 -0.0471 -0.0075 -0.1475 52 FE2 3d2+ 0.0488 -0.0270 0.0059 -0.0097 0.0001 -0.0083 -0.0058 -0.0014 0.0032 -0.0020 53 FE2 3d2+ -0.0139 -0.0298 0.0051 -0.0045 0.0000 0.0099 -0.0106 -0.0111 0.0003 -0.0145 54 FE2 3d2+ 0.3343 0.3398 -0.0707 0.0899 0.0333 -0.2048 0.1450 0.1834 -0.0810 0.2164 55 FE2 4f0 -0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 0.0015 0.0002 0.0013 -0.0004 56 FE2 4f1+ -0.0012 0.0004 0.0001 -0.0020 0.0011 0.0008 0.0001 -0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 0.0002 -0.0001 -0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 0.0001 0.0003 0.0008 0.0008 59 H1 1s -0.0269 -0.0508 -0.0157 0.0020 0.0105 0.0146 0.0378 0.0192 0.0726 0.0015 60 H1 1s 0.2785 0.3114 0.0448 -0.1473 0.1136 -0.1126 0.1398 -0.0559 0.2749 -0.1914 61 H23 1s 0.0036 0.0394 -0.0282 0.0028 0.0529 -0.0477 0.0336 0.0080 0.1363 -0.0477 62 H23 1s -0.1890 -0.2869 0.0592 0.1221 -0.1654 0.0492 0.4176 0.1500 0.5207 -0.2409 63 O1 1s -0.0432 -0.0434 -0.0006 0.0277 -0.0120 -0.0095 0.0558 0.0282 0.0227 0.0065 64 O1 1s 0.0531 0.0386 0.0215 -0.0561 0.0357 0.0527 -0.1493 -0.1022 -0.0726 -0.0110 65 O1 2px 0.0674 0.1238 0.0296 -0.0068 -0.0431 -0.0519 0.0069 -0.0069 -0.0586 -0.0759 66 O1 2px 0.0197 0.1289 0.0338 0.0153 -0.0289 -0.0832 -0.0564 -0.0151 -0.1733 -0.1026 67 O1 2px -1.4027 -1.7404 -0.1915 0.6882 0.0128 0.3697 0.4071 0.4669 0.5515 1.0207 68 O1 2pz -0.0184 0.0148 0.0554 0.0583 -0.0872 0.0305 -0.0111 -0.0220 0.0694 -0.0377 69 O1 2pz -0.0176 0.0141 0.0831 0.0650 -0.2076 0.0363 -0.0118 -0.0330 0.1237 -0.0148 70 O1 2pz 0.2637 -0.3025 -0.4155 -0.3649 0.5782 -0.7060 0.4996 0.9335 -0.7688 0.1308 71 O1 3d0 -0.0021 0.0012 0.0004 0.0021 -0.0017 -0.0028 0.0003 0.0026 -0.0028 0.0026 72 O1 3d1+ -0.0001 -0.0011 -0.0010 -0.0004 0.0018 -0.0025 0.0059 0.0066 -0.0006 -0.0050 73 O1 3d2+ 0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 0.0021 0.0005 0.0099 -0.0047 74 O23 1s 0.0114 0.0367 0.0072 -0.0254 0.0420 -0.0136 0.0594 -0.0090 0.0608 -0.0960 75 O23 1s 0.0568 -0.0133 0.0332 0.0696 -0.1292 0.0277 -0.1443 0.0226 -0.1585 0.4100 76 O23 2px -0.0848 0.0267 -0.0236 -0.0884 0.1220 -0.0555 -0.1008 -0.0694 0.0580 -0.0730 77 O23 2px -0.1134 0.0295 -0.0211 -0.1323 0.1597 -0.0955 -0.1182 -0.1143 0.1614 -0.1655 78 O23 2px -0.0961 -0.1595 -0.0726 1.4062 -1.8461 0.3823 1.0309 1.4095 -0.6378 1.5560 79 O23 2py 0.0989 0.1018 -0.0470 0.0601 0.0839 -0.0713 -0.0366 -0.0127 0.0883 0.1311 80 O23 2py 0.0829 0.1194 -0.0427 0.1018 -0.0089 -0.1177 0.0379 0.0226 0.2663 0.2007 81 O23 2py -0.9952 -1.5895 0.2782 -0.2810 -1.0433 0.7968 -0.2034 0.1173 -1.1083 -0.8832 82 O23 2pz 0.0109 -0.0043 0.1107 -0.1017 -0.1468 -0.0278 0.0135 -0.0116 0.0857 -0.0499 83 O23 2pz 0.0067 0.0088 0.1647 -0.1567 -0.3082 -0.0080 -0.0062 -0.0500 0.1593 -0.0481 84 O23 2pz -0.1972 0.3656 -0.8760 1.4569 0.8343 0.1223 0.6778 0.7365 -0.6781 -0.6783 85 O23 3d2- -0.0027 -0.0041 -0.0026 0.0028 -0.0003 -0.0022 0.0051 0.0045 0.0153 -0.0030 86 O23 3d1- 0.0016 -0.0034 0.0028 -0.0004 -0.0044 -0.0020 -0.0117 -0.0059 0.0003 0.0134 87 O23 3d0 0.0021 -0.0008 0.0018 -0.0019 0.0007 0.0049 -0.0012 0.0002 -0.0037 -0.0014 88 O23 3d1+ -0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 -0.0027 -0.0049 -0.0012 0.0091 89 O23 3d2+ -0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 -0.0041 -0.0028 -0.0096 0.0010 90 N12 1s 0.0071 -0.0015 0.0041 0.0013 -0.0135 -0.0037 -0.0001 -0.0473 0.0564 0.0131 91 N12 2px -0.0521 -0.0226 -0.0137 -0.0345 -0.0254 -0.2295 0.0232 0.1165 -0.1035 0.0728 92 N12 2px -0.2688 -0.2510 -0.0917 -0.0920 0.0076 -0.6215 -0.0606 0.3300 -0.3491 0.2198 93 N12 2py 0.0146 0.0034 -0.0234 0.0468 0.0471 0.1667 0.0978 0.0205 -0.0914 0.0256 94 N12 2py 0.1236 0.1446 -0.1772 0.2575 0.0700 0.4831 0.2365 0.1273 -0.2592 0.2623 95 N12 2pz -0.0315 -0.0245 0.0338 -0.0197 -0.0054 -0.0226 -0.2020 0.2219 0.0532 -0.0797 96 N12 2pz -0.0731 -0.0715 0.1203 -0.0810 -0.0678 -0.0420 -0.5268 0.5891 0.1355 -0.3777 97 N3 1s 0.0003 0.0014 0.0018 -0.0026 -0.0102 -0.0096 0.0033 -0.0161 0.0255 0.0166 98 N3 2px 0.0118 0.0159 0.0136 0.0091 -0.0094 0.0876 -0.0341 0.0986 0.0189 0.0804 99 N3 2px -0.0041 0.0176 0.0854 0.0643 -0.0940 0.2340 0.0036 0.3152 0.0552 0.2743 100 N3 2pz 0.0102 0.0332 0.0018 0.0020 0.0334 0.0743 -0.0502 0.0892 -0.0164 -0.0325 101 N3 2pz 0.0613 0.1153 0.0299 -0.0015 0.0131 0.2021 -0.0910 0.2232 -0.0389 -0.1008 102 N45 1s 0.0033 -0.0120 -0.0020 0.0055 0.0772 -0.0024 -0.0005 0.0026 0.0134 0.0197 103 N45 2px -0.2068 0.1510 0.0336 0.2189 -0.0823 -0.0349 -0.0228 -0.0267 -0.0034 -0.1188 104 N45 2px -0.7378 0.3110 0.0888 0.6187 -0.2124 -0.0754 -0.1520 -0.0638 -0.0042 -0.4380 105 N45 2py 0.1195 -0.1229 0.0956 0.0329 -0.0972 -0.0095 0.0225 -0.0060 0.0043 -0.1283 106 N45 2py 0.4632 -0.2729 0.1922 0.0390 -0.1470 -0.0667 0.0564 0.1225 0.0155 -0.3426 107 N45 2pz 0.0774 -0.0734 0.2584 0.1369 0.2079 -0.0617 -0.0463 -0.0453 -0.0546 0.0134 108 N45 2pz 0.1570 -0.2860 0.6500 0.4446 1.4292 -0.1681 -0.5731 -0.5753 -0.3502 -0.0685 109 N6 1s -0.0021 0.0058 -0.0003 0.0136 0.0259 -0.0114 0.0070 0.0145 0.0103 0.0371 110 N6 2px 0.0153 -0.0358 -0.0441 0.1761 0.0281 -0.0436 -0.0506 -0.0017 -0.0038 0.0506 111 N6 2px 0.0310 -0.0775 -0.1008 0.5897 -0.0351 -0.2366 -0.0628 0.0492 -0.0282 0.3680 112 N6 2pz -0.1025 0.0673 0.1186 -0.0916 0.0812 0.0347 0.0521 0.0240 -0.0192 0.1016 113 N6 2pz -0.3050 0.1596 0.3060 -0.3170 0.4855 0.0726 0.0302 -0.0264 -0.1138 0.4860 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0504 0.0751 0.0907 0.1100 0.1240 0.1564 0.1625 0.1973 0.2026 0.2183 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0302 0.0048 0.0578 -0.0079 0.0811 -0.0414 -0.0236 -0.0006 0.0110 -0.0067 2 FE1 1s -0.0582 0.0096 0.1112 -0.0059 0.1626 -0.0547 -0.0373 0.0092 0.0113 -0.0113 3 FE1 1s -0.1019 0.0184 0.2057 -0.0721 0.2558 -0.2626 -0.1224 -0.0460 0.0802 -0.0319 4 FE1 1s 0.7701 -0.6176 -1.6799 1.4600 -0.0335 3.2213 1.3062 0.0125 -0.2524 0.1336 5 FE1 1s -1.8271 -4.2834 -5.5166 5.1022 5.6141 -6.5193 -3.0700 5.2690 1.0047 -2.1152 6 FE1 1s -0.2333 -0.5001 -0.5599 0.5603 0.3276 -0.4692 -0.2752 0.3499 -0.1005 -0.0928 7 FE1 2px 0.0021 -0.0044 0.0028 0.0025 0.0004 -0.0064 0.0138 -0.0057 -0.0056 -0.0003 8 FE1 2px 0.0150 -0.0319 0.0203 0.0178 0.0029 -0.0464 0.1005 -0.0414 -0.0405 -0.0023 9 FE1 2px 0.0164 -0.0302 0.0304 0.0247 -0.0035 -0.0336 0.0764 -0.0362 -0.0450 -0.0177 10 FE1 2px -0.2434 0.7760 -0.6560 -0.3504 0.1628 0.3904 -1.0286 0.4704 0.7675 0.2682 11 FE1 2px -0.6119 -0.4593 -0.7599 -0.6113 0.3161 -0.3376 0.8976 0.0926 -0.0901 -0.5797 12 FE1 2pz -0.0010 0.0004 0.0027 -0.0024 -0.0010 -0.0125 -0.0067 0.0008 -0.0015 -0.0003 13 FE1 2pz -0.0068 0.0027 0.0198 -0.0173 -0.0076 -0.0910 -0.0489 0.0061 -0.0106 -0.0025 14 FE1 2pz -0.0231 -0.0150 -0.0015 0.0100 0.0204 -0.0938 -0.0487 0.0369 -0.0332 -0.0061 15 FE1 2pz 0.3202 0.6260 0.1656 -0.8356 -1.7071 1.0613 0.7462 -0.6261 0.6836 0.2125 16 FE1 2pz 0.8359 1.4435 1.6533 -1.5664 -1.2257 1.5261 0.7912 -1.4569 0.0629 0.4330 17 FE1 3d0 -0.0068 -0.0188 -0.0202 0.0290 0.0600 0.0394 0.0124 -0.0688 0.0652 -0.0075 18 FE1 3d0 0.0057 -0.0514 -0.0704 0.0571 0.0509 0.0289 0.0062 -0.1007 0.0813 -0.0048 19 FE1 3d0 -0.3787 0.1617 0.8704 -0.0682 0.4094 -0.3333 -0.3494 2.3501 -2.5640 0.0795 20 FE1 3d1+ 0.0207 -0.0028 0.0009 -0.0067 0.0016 -0.0291 0.0482 -0.0081 -0.0007 -0.0345 21 FE1 3d1+ 0.0215 -0.0140 -0.0025 -0.0292 0.0056 0.0031 -0.0275 0.0167 0.0428 -0.0249 22 FE1 3d1+ -0.2639 0.1253 0.0083 0.1132 -0.0902 0.1492 -0.0815 -0.0509 -0.1228 -0.3213 23 FE1 3d2+ 0.0082 -0.0184 0.0018 0.0002 -0.0004 0.0086 -0.0297 0.0246 0.0411 0.0027 24 FE1 3d2+ 0.0270 -0.0136 0.0037 0.0146 0.0022 -0.0223 0.0077 0.0180 0.0309 0.0525 25 FE1 3d2+ -0.5407 0.1991 -0.0846 -0.0853 -0.0591 0.0772 0.3171 -0.1530 -0.6022 -0.2137 26 FE1 4f0 -0.0012 -0.0009 0.0002 0.0011 0.0020 0.0007 -0.0006 0.0016 -0.0011 -0.0001 27 FE1 4f1+ -0.0021 -0.0005 0.0001 0.0006 -0.0012 0.0003 0.0003 -0.0003 0.0003 -0.0026 28 FE1 4f2+ 0.0014 0.0006 -0.0003 -0.0004 0.0002 0.0003 -0.0009 0.0011 0.0010 0.0018 29 FE1 4f3+ -0.0001 0.0004 0.0006 0.0005 0.0017 0.0017 0.0010 -0.0007 0.0008 0.0000 30 FE2 1s -0.0133 -0.0182 -0.0183 0.0285 0.0101 0.0152 0.0028 -0.0188 -0.0043 0.0047 31 FE2 1s -0.0299 -0.0372 -0.0392 0.0653 0.0320 0.0466 0.0149 -0.0445 0.0005 0.0109 32 FE2 1s -0.0337 -0.0625 -0.0558 0.0674 -0.0188 -0.0211 -0.0335 -0.0409 -0.0597 0.0124 33 FE2 1s 0.2203 0.2605 0.2765 0.0395 1.2827 1.7992 1.0739 -0.6672 1.6559 -0.1316 34 FE2 1s 0.9494 4.4451 6.5069 -5.6562 -5.3209 4.5834 2.1978 -4.7231 -1.5387 2.0589 35 FE2 1s 0.4154 0.4896 0.3862 -0.5996 -0.6681 0.3366 0.1916 -0.5580 0.1149 0.1203 36 FE2 2px 0.0011 0.0110 0.0016 0.0163 -0.0015 -0.0013 -0.0002 -0.0038 -0.0023 -0.0031 37 FE2 2px 0.0084 0.0812 0.0115 0.1207 -0.0107 -0.0099 -0.0018 -0.0282 -0.0169 -0.0232 38 FE2 2px -0.0114 0.0545 0.0088 0.0662 -0.0137 -0.0057 0.0078 -0.0133 -0.0074 -0.0425 39 FE2 2px 0.2883 -1.2948 0.1089 -1.2973 0.1583 0.1495 -0.0552 0.2079 0.0896 0.7771 40 FE2 2px 0.9795 -0.0849 0.3772 0.4707 0.0024 0.4061 -0.8909 -0.0162 -0.0082 0.0036 41 FE2 2pz -0.0007 0.0001 0.0011 0.0037 0.0121 0.0095 0.0051 0.0053 0.0031 -0.0023 42 FE2 2pz -0.0052 0.0006 0.0080 0.0272 0.0895 0.0708 0.0381 0.0397 0.0234 -0.0170 43 FE2 2pz -0.0097 -0.0366 -0.0372 0.0577 0.0714 0.0250 0.0059 0.0197 -0.0034 -0.0083 44 FE2 2pz 0.2456 0.5968 0.4820 -0.9227 -1.3546 0.3291 0.3118 -1.4486 0.8903 0.2725 45 FE2 2pz 0.6174 1.4355 1.7353 -1.7976 -1.8158 1.2980 0.6706 -1.3855 -0.1965 0.5248 46 FE2 3d0 -0.0083 -0.0212 -0.0074 0.0213 0.0432 0.0076 -0.0075 -0.0479 0.0082 0.0016 47 FE2 3d0 0.0178 -0.0254 -0.0210 0.0225 0.0147 0.0475 0.0087 -0.0511 0.0134 0.0031 48 FE2 3d0 0.0773 1.0917 0.4982 -1.0882 -1.3134 -0.2644 0.4914 0.8534 0.9780 -0.1262 49 FE2 3d1+ -0.0139 -0.0119 -0.0182 -0.0411 0.0138 0.0061 0.0044 -0.0256 -0.0437 0.0275 50 FE2 3d1+ 0.0005 0.0387 0.0181 0.0448 -0.0060 0.0061 0.0018 -0.0302 -0.0439 0.0025 51 FE2 3d1+ 0.3538 -0.2740 -0.0854 0.1390 0.0448 -0.3289 0.1704 0.7990 1.2154 0.4645 52 FE2 3d2+ 0.0018 -0.0244 -0.0108 -0.0087 0.0013 -0.0248 0.0289 0.0386 0.0773 -0.0228 53 FE2 3d2+ 0.0202 -0.0067 0.0095 0.0312 -0.0112 -0.0295 0.0337 0.0340 0.0476 0.0335 54 FE2 3d2+ -0.1158 0.3870 0.1714 -0.1311 0.0718 0.7165 -0.9246 -0.9793 -1.7569 0.4451 55 FE2 4f0 0.0005 -0.0005 -0.0008 0.0011 -0.0004 -0.0005 -0.0007 0.0005 -0.0013 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 -0.0009 0.0001 -0.0001 -0.0003 0.0004 -0.0037 57 FE2 4f2+ -0.0001 0.0009 0.0011 0.0013 -0.0007 0.0004 0.0002 -0.0008 -0.0010 -0.0028 58 FE2 4f3+ 0.0001 -0.0010 -0.0006 0.0019 0.0021 0.0019 0.0011 0.0000 0.0012 -0.0004 59 H1 1s -0.0076 -0.0035 0.0049 -0.0228 -0.0909 -0.0244 -0.0292 0.0328 -0.0063 -0.1540 60 H1 1s 0.0585 -0.0224 -0.0486 -0.2465 -0.8504 -0.2587 -0.4970 0.1204 -0.1630 -2.1321 61 H23 1s 0.0607 0.0239 -0.0354 -0.0381 -0.1157 -0.0805 -0.0143 0.0454 -0.0728 0.1685 62 H23 1s 0.4131 0.0855 -0.3733 -0.2541 -0.9953 -1.0937 -0.1714 0.1911 -0.4763 2.1840 63 O1 1s 0.0086 -0.0039 -0.0238 -0.0419 -0.0799 -0.0206 -0.0537 0.0000 0.0209 -0.0210 64 O1 1s 0.0125 0.0904 0.1684 0.4766 0.4424 0.1971 0.5693 -0.0939 -0.0391 0.1704 65 O1 2px 0.0498 -0.0139 -0.0496 -0.0424 -0.0053 -0.0196 0.0058 0.0068 0.0362 0.2189 66 O1 2px 0.0896 0.0102 -0.0611 -0.1344 0.0684 -0.0557 0.0104 0.1359 0.1070 0.7118 67 O1 2px -0.2434 0.2900 0.4624 0.4962 0.7119 0.5257 0.8455 0.3044 0.4326 1.7197 68 O1 2pz -0.0591 0.0019 -0.0456 -0.0790 0.0734 -0.0836 0.0315 0.0161 -0.0363 0.0030 69 O1 2pz -0.1038 -0.0127 -0.1919 -0.1445 0.1545 -0.1931 0.0766 0.0575 -0.0976 0.0251 70 O1 2pz 0.9739 -0.8466 2.9649 -0.4431 -0.6580 1.4709 -0.6128 -1.0109 -1.5623 0.8998 71 O1 3d0 -0.0001 0.0006 -0.0014 -0.0019 0.0086 0.0140 -0.0003 -0.0045 -0.0052 0.0065 72 O1 3d1+ 0.0013 -0.0067 0.0138 -0.0048 0.0026 -0.0036 0.0010 -0.0022 0.0002 -0.0001 73 O1 3d2+ 0.0016 0.0007 0.0002 -0.0021 -0.0081 0.0028 0.0016 0.0043 -0.0058 -0.0159 74 O23 1s 0.0570 -0.0037 -0.0646 -0.0024 -0.1259 -0.0912 -0.0045 -0.0725 -0.0286 0.0325 75 O23 1s -0.2323 -0.0514 0.1575 -0.1096 0.8383 0.9848 0.0312 0.3445 0.2500 -0.2468 76 O23 2px 0.0616 -0.0089 -0.0376 -0.0117 0.1149 0.0343 0.0196 -0.0800 -0.1717 0.0511 77 O23 2px 0.1700 -0.0486 -0.1709 -0.0772 0.2067 0.1161 -0.0271 -0.2408 -0.3845 0.1713 78 O23 2px -1.3578 0.9582 0.6121 0.7665 -1.4473 -0.8341 -0.2504 -1.0653 -1.2743 1.3645 79 O23 2py -0.0151 -0.0214 0.0233 0.0098 0.0779 -0.0152 0.0021 0.1286 0.1165 0.2083 80 O23 2py 0.0636 -0.1258 -0.1022 0.0536 0.1026 -0.0859 0.0052 0.2051 0.4063 0.6971 81 O23 2py 0.7533 -0.5873 -0.6735 -0.5565 -1.0105 -1.8375 -0.4654 -0.0247 0.7639 1.3256 82 O23 2pz 0.0565 -0.0030 0.1144 0.0758 0.0533 -0.0738 -0.1348 0.0724 -0.0204 -0.0303 83 O23 2pz 0.1528 -0.0886 0.1392 0.2262 0.0530 -0.1421 -0.2952 0.1967 -0.0853 -0.0827 84 O23 2pz -1.6829 2.3757 1.2537 -1.8369 -0.1186 1.0880 1.4092 -0.8607 -1.0640 0.3750 85 O23 3d2- 0.0070 0.0024 -0.0029 -0.0114 -0.0103 0.0033 -0.0016 0.0209 0.0045 0.0157 86 O23 3d1- 0.0066 -0.0133 -0.0074 0.0028 -0.0105 0.0037 0.0115 0.0039 -0.0011 -0.0022 87 O23 3d0 -0.0003 -0.0018 0.0007 0.0103 0.0129 0.0146 0.0145 -0.0003 0.0154 -0.0085 88 O23 3d1+ 0.0065 0.0000 -0.0028 0.0080 -0.0062 0.0089 -0.0090 0.0003 -0.0067 0.0019 89 O23 3d2+ 0.0005 -0.0085 -0.0041 -0.0091 0.0098 0.0017 -0.0096 0.0041 0.0185 -0.0083 90 N12 1s 0.0010 0.0108 0.0524 -0.0237 0.0307 -0.0457 0.0341 -0.0321 -0.0118 0.0017 91 N12 2px 0.1411 0.1962 -0.1174 0.0462 0.0004 -0.0362 0.0851 0.0292 0.0037 -0.0439 92 N12 2px 0.5646 0.8764 -0.4641 0.1209 -0.0638 0.0055 0.3319 0.5086 0.0703 -0.1443 93 N12 2py 0.0986 -0.0668 -0.0605 -0.0056 -0.0560 0.0887 0.0112 0.0578 -0.0822 0.0335 94 N12 2py 0.2034 -0.0696 -0.1366 -0.1601 -0.4230 0.9659 -0.1713 0.8221 -0.7181 0.0445 95 N12 2pz -0.1251 -0.0513 0.0023 0.0489 -0.1226 0.0557 -0.0094 -0.1458 0.0684 0.0852 96 N12 2pz -0.3476 -0.1660 -0.1632 0.1117 -0.7661 0.8123 -0.1854 -1.2872 1.2290 0.3805 97 N3 1s -0.0036 0.0192 0.0266 -0.0078 0.0090 0.0110 -0.0573 0.0018 0.0170 0.0030 98 N3 2px 0.1550 0.0862 0.0283 -0.0482 0.0669 -0.0587 -0.0016 -0.0451 0.0336 -0.0109 99 N3 2px 0.4702 0.3832 -0.0400 -0.2231 0.4258 -0.3134 -0.4565 -0.3964 0.6079 -0.1629 100 N3 2pz 0.0743 -0.0048 -0.0745 -0.0369 -0.0084 0.0134 0.0490 -0.0853 0.0462 -0.0610 101 N3 2pz 0.2577 -0.0271 -0.2902 -0.1064 -0.1489 0.0674 0.6586 -0.6933 0.2651 -0.1494 102 N45 1s 0.0110 -0.0035 -0.0277 0.0631 -0.0009 -0.0214 -0.0371 -0.0136 0.0003 0.0172 103 N45 2px 0.1009 -0.0470 0.1347 0.0264 -0.0444 -0.0023 0.0569 0.0750 0.0837 -0.0457 104 N45 2px 0.4493 -0.3892 0.5917 0.2108 -0.1914 -0.2127 0.5711 0.8840 1.0299 -0.3590 105 N45 2py 0.0067 0.0875 0.0151 -0.1427 0.0172 0.0551 0.0142 0.0398 -0.0074 0.0222 106 N45 2py -0.1947 0.3752 0.0057 -0.9324 0.2612 0.4999 0.0160 0.1895 -0.6003 0.0150 107 N45 2pz 0.0414 0.0172 0.0575 -0.0093 -0.0239 0.0575 0.0016 0.0172 -0.0448 -0.0422 108 N45 2pz 0.2283 0.7754 0.6854 -0.3329 -0.6947 0.2877 0.0170 0.0692 -0.1401 -0.0831 109 N6 1s -0.0193 -0.0362 -0.0258 -0.0264 0.0009 -0.0176 0.0127 -0.0050 0.0027 -0.0163 110 N6 2px 0.0225 -0.0700 -0.0344 0.0091 0.0145 -0.0113 -0.0259 -0.0288 -0.0357 0.0260 111 N6 2px 0.0690 -0.5142 -0.1778 -0.2784 0.0347 -0.0111 -0.1894 -0.4629 -0.3147 0.0021 112 N6 2pz -0.0940 0.0429 0.0149 -0.0282 -0.0297 -0.0067 0.0538 0.0462 0.0209 0.0671 113 N6 2pz -0.3895 0.1782 0.1331 -0.6104 -0.3565 -0.1441 0.4660 0.4126 0.5046 0.1480 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2644 0.2796 0.3020 0.3490 0.3755 0.3821 0.6495 0.7121 0.7848 0.7964 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0028 0.0021 0.0176 -0.0113 0.0626 -0.0764 -0.0341 -0.0033 0.0017 -0.0094 2 FE1 1s 0.0017 -0.0017 0.0381 -0.0195 0.1130 -0.1368 -0.1017 -0.0083 0.0104 -0.0094 3 FE1 1s 0.0265 0.0316 0.0498 -0.0539 0.2814 -0.3461 0.0072 -0.0061 -0.0294 -0.0789 4 FE1 1s -0.3513 -0.3810 0.1485 0.3486 -1.5648 2.7849 -0.3917 0.0333 0.9446 -0.0021 5 FE1 1s 1.7848 3.3851 0.6457 1.8565 -9.5756 -8.8569 -2.1080 -0.3106 -4.3840 1.0409 6 FE1 1s 0.0420 0.1904 -0.3278 0.1751 -0.6503 -0.4654 0.0524 -0.0378 -0.0355 -0.0417 7 FE1 2px -0.0011 -0.0005 0.0002 -0.0178 -0.0043 -0.0022 -0.0022 0.0036 0.0095 0.0111 8 FE1 2px -0.0076 -0.0035 0.0012 -0.1301 -0.0317 -0.0159 -0.0167 0.0267 0.0709 0.0830 9 FE1 2px -0.0348 -0.0002 0.0030 -0.1414 -0.0318 -0.0088 0.0081 -0.0152 -0.0423 -0.0555 10 FE1 2px 1.1200 -0.6441 -0.1018 2.2363 0.5216 0.1324 -0.0732 0.3696 0.1687 0.2367 11 FE1 2px -0.1489 0.4183 -0.0490 1.0460 0.4538 0.3855 0.1181 -0.3254 -0.2829 -0.3381 12 FE1 2pz 0.0013 0.0013 -0.0040 0.0023 -0.0162 0.0048 -0.0125 -0.0008 0.0111 -0.0018 13 FE1 2pz 0.0091 0.0099 -0.0290 0.0165 -0.1187 0.0346 -0.0932 -0.0061 0.0828 -0.0138 14 FE1 2pz 0.0083 0.0091 -0.0425 0.0274 -0.1410 0.0980 0.0669 0.0076 -0.0695 0.0566 15 FE1 2pz -0.0111 -0.0490 1.4464 -0.5342 2.6326 -2.1173 -0.5136 -0.0913 -0.3506 -0.2961 16 FE1 2pz -0.2943 -0.7166 0.1979 -0.5160 2.2498 1.9609 0.5532 0.1161 0.7476 -0.2424 17 FE1 3d0 0.0041 0.0242 -0.0560 0.0236 -0.0765 -0.0330 0.1440 0.0150 -0.2221 0.2195 18 FE1 3d0 -0.0028 0.0214 -0.0894 0.0026 0.0038 -0.0290 -0.1947 -0.0195 0.3083 -0.3177 19 FE1 3d0 -0.2791 -0.9549 -0.5112 -0.2443 0.6637 3.0964 1.2933 0.2340 0.8464 0.5467 20 FE1 3d1+ -0.0853 -0.0023 0.0043 0.0094 -0.0048 -0.0023 0.0112 -0.0210 -0.0881 -0.1533 21 FE1 3d1+ -0.0873 -0.0229 0.0005 0.0501 0.0202 0.0070 -0.0557 0.0799 0.2991 0.4247 22 FE1 3d1+ 1.4887 1.2611 -0.0610 -2.3103 -0.1192 0.2398 0.1305 -0.4917 -0.4993 -0.6299 23 FE1 3d2+ -0.0572 -0.0815 -0.0037 -0.0046 -0.0092 0.0037 -0.0011 0.0511 0.0193 0.0030 24 FE1 3d2+ -0.0867 -0.1005 0.0043 -0.0048 -0.0275 -0.0287 0.0256 -0.1027 -0.1312 -0.1023 25 FE1 3d2+ 1.9398 2.3129 -0.0060 0.6695 0.5798 0.3547 -0.0401 -0.2990 0.1496 0.0084 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 -0.0004 0.0036 0.0004 -0.0029 0.0032 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 0.0008 0.0005 0.0008 -0.0008 -0.0021 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 -0.0003 0.0006 0.0006 0.0002 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0030 -0.0018 -0.0004 -0.0001 0.0008 -0.0009 30 FE2 1s -0.0062 0.0012 -0.0929 -0.0011 0.0113 0.0227 -0.0100 0.0016 0.0027 0.0041 31 FE2 1s -0.0120 0.0052 -0.1954 -0.0043 0.0321 0.0571 -0.0697 0.0031 -0.0361 0.0287 32 FE2 1s -0.0249 -0.0078 -0.3231 0.0039 0.0051 0.0455 0.1782 0.0084 0.1958 -0.0674 33 FE2 1s 0.1378 0.3188 2.4953 0.1666 -0.6854 -0.8728 -1.8507 -0.1832 -1.0874 -0.1074 34 FE2 1s -1.5781 -3.3432 -0.5209 -1.9629 9.5194 8.8623 2.5264 0.3607 4.4672 -0.9748 35 FE2 1s -0.0688 -0.1940 0.0877 -0.1788 0.8523 0.3495 0.1601 0.0415 0.0390 0.0226 36 FE2 2px 0.0113 -0.0099 -0.0008 0.0121 0.0028 0.0000 0.0002 -0.0185 0.0026 0.0026 37 FE2 2px 0.0842 -0.0739 -0.0058 0.0903 0.0207 -0.0003 0.0015 -0.1404 0.0200 0.0196 38 FE2 2px 0.0510 -0.0319 -0.0017 0.0603 0.0109 0.0004 -0.0026 0.0949 -0.0117 -0.0134 39 FE2 2px -0.7594 0.2419 0.0393 -1.8925 -0.5011 -0.1437 0.0635 -0.4379 -0.1569 -0.1651 40 FE2 2px -0.9015 0.7194 0.0570 -0.6517 -0.0597 0.0801 -0.0412 0.6349 0.0646 0.1515 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0102 -0.0132 0.0232 0.0008 0.0072 0.0012 42 FE2 2pz 0.0001 0.0212 -0.0887 0.0194 -0.0759 -0.0984 0.1755 0.0064 0.0544 0.0091 43 FE2 2pz -0.0071 0.0091 -0.1415 0.0094 -0.0316 0.0131 -0.0912 -0.0042 0.0007 -0.0245 44 FE2 2pz 0.0989 -0.0962 3.0462 -0.3380 1.4982 -0.3916 -0.4289 -0.0680 -0.2017 -0.2663 45 FE2 2pz -0.3929 -0.8353 -0.0544 -0.5237 2.6422 2.0009 0.1448 0.0709 0.3524 0.0283 46 FE2 3d0 -0.0096 -0.0189 0.0714 -0.0177 0.1422 0.0211 0.1261 0.0242 -0.2753 0.2402 47 FE2 3d0 -0.0114 -0.0039 -0.0774 0.0045 -0.0400 -0.0473 -0.2494 -0.0495 0.6179 -0.5419 48 FE2 3d0 0.5910 0.8322 1.8527 0.1266 -1.6088 -2.5669 -0.4933 -0.0951 -2.1480 0.8301 49 FE2 3d1+ -0.0004 -0.0506 0.0032 -0.0141 -0.0261 -0.0289 0.0044 -0.1968 0.0331 0.1600 50 FE2 3d1+ 0.0281 -0.0251 0.0011 0.0411 -0.0038 -0.0136 -0.0200 0.6546 -0.1121 -0.3895 51 FE2 3d1+ 0.0576 1.6709 -0.0936 -1.7459 0.2812 0.6648 0.0968 -1.0625 0.0383 0.2725 52 FE2 3d2+ 0.0405 -0.0142 -0.0124 -0.0138 0.0417 0.0559 0.0118 -0.0492 -0.0200 -0.2136 53 FE2 3d2+ 0.0406 0.0086 0.0028 0.0086 -0.0381 -0.0541 -0.0264 0.2493 0.0200 0.4589 54 FE2 3d2+ -1.6905 0.0746 0.2342 0.0544 -0.5529 -0.6449 -0.0315 -0.0908 0.1059 -0.3207 55 FE2 4f0 -0.0004 -0.0001 -0.0003 0.0002 -0.0021 0.0047 -0.0006 -0.0002 0.0048 -0.0023 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0007 0.0006 0.0000 0.0020 -0.0004 -0.0010 57 FE2 4f2+ 0.0025 -0.0021 -0.0003 0.0016 0.0001 -0.0002 0.0000 0.0016 0.0002 0.0006 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 -0.0006 -0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0596 0.0171 -0.0406 -0.0157 0.0172 0.0171 -0.0755 0.0757 0.0043 -0.1658 60 H1 1s -0.9330 0.6652 -1.0258 -0.0119 0.8729 -0.5537 0.3384 -0.0736 -0.0327 0.2796 61 H23 1s 0.0619 -0.0259 -0.0801 -0.0037 -0.0083 -0.0513 -0.1682 -0.0983 0.2130 0.0046 62 H23 1s 0.7883 -0.6572 -2.1890 -0.3731 1.3585 -1.5823 0.6991 0.1474 -0.2563 0.0004 63 O1 1s -0.0463 0.0495 0.0071 0.0414 -0.0050 0.0392 0.0195 0.0141 -0.0130 -0.0019 64 O1 1s 0.5737 -0.8147 0.0991 -0.5037 -0.1619 -0.1282 0.0214 0.1589 -0.0466 -0.2099 65 O1 2px 0.0624 -0.0599 0.1493 0.0113 -0.1286 0.1433 -0.0731 0.0502 -0.0071 -0.0768 66 O1 2px 0.1636 -0.1135 0.4601 0.1476 -0.3806 0.3551 -0.0038 0.0685 -0.1127 0.0002 67 O1 2px 1.4271 -1.7933 1.0166 -0.5121 -1.1467 0.3077 -0.2673 0.0563 -0.1159 0.0727 68 O1 2pz -0.0909 0.0176 0.1133 -0.1563 0.0427 -0.0628 -0.0215 0.0502 0.0126 0.0407 69 O1 2pz -0.2535 0.0580 0.2555 -0.5090 0.1221 -0.0940 -0.0533 0.0329 -0.0541 -0.0155 70 O1 2pz -2.0520 -1.7111 -0.7517 -0.7223 1.2390 2.1552 0.8407 0.6024 1.7967 -0.1648 71 O1 3d0 0.0035 0.0083 0.0033 0.0034 0.0033 -0.0075 0.0224 -0.0005 -0.0271 0.0389 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0123 -0.0052 -0.0102 0.0236 -0.0002 0.0048 73 O1 3d2+ 0.0011 -0.0042 0.0028 -0.0071 -0.0067 0.0070 -0.0217 0.0183 0.0081 -0.0475 74 O23 1s 0.0492 -0.0524 0.0000 -0.0287 -0.0406 0.0612 0.0390 -0.0065 -0.0036 0.0255 75 O23 1s -0.5951 0.8021 0.3283 0.4827 0.2199 0.0892 -0.0053 -0.1594 0.2862 0.0001 76 O23 2px 0.1210 0.0027 -0.1574 -0.0529 0.1040 -0.1745 0.0603 -0.0808 0.0751 0.2162 77 O23 2px 0.2593 0.1217 -0.4675 -0.0835 0.3512 -0.4321 0.0201 0.1417 -0.1088 -0.3355 78 O23 2px 1.4376 -0.4725 -1.0050 -0.4562 0.2080 -1.3895 0.2080 -0.2614 0.3319 -0.1352 79 O23 2py -0.0306 -0.0519 -0.2739 -0.0210 0.2186 -0.2367 0.1558 0.1200 -0.1284 -0.1518 80 O23 2py -0.0853 -0.1563 -0.8331 0.0121 0.6639 -0.6628 0.0168 -0.0147 0.1228 -0.0181 81 O23 2py 0.6615 -1.7591 -2.0918 -0.6860 1.2041 -1.1324 0.4715 0.2333 -0.0109 -0.1542 82 O23 2pz 0.0988 -0.0469 0.2189 0.1184 0.1771 -0.1166 -0.0385 -0.0507 -0.0332 -0.0338 83 O23 2pz 0.2803 -0.1418 0.4953 0.3821 0.4950 -0.1898 -0.1037 -0.0341 -0.1233 -0.0314 84 O23 2pz 0.5650 -1.0793 -2.0247 -0.3410 4.6237 6.2947 1.8587 -0.2628 3.2030 -0.7248 85 O23 3d2- -0.0088 0.0067 0.0051 0.0126 -0.0043 0.0146 -0.0386 -0.0111 0.0486 -0.0401 86 O23 3d1- 0.0060 0.0144 -0.0167 -0.0081 -0.0261 0.0080 0.0112 0.0377 0.0217 0.0130 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0033 0.0133 -0.0004 0.0469 0.0081 -0.0565 0.0333 88 O23 3d1+ -0.0102 -0.0108 -0.0076 0.0136 -0.0221 -0.0069 0.0094 -0.0134 -0.0037 0.0134 89 O23 3d2+ -0.0147 0.0088 -0.0045 0.0093 0.0154 0.0066 0.0255 0.0301 -0.0456 -0.0440 90 N12 1s -0.0135 0.0172 -0.0051 0.0495 -0.0008 0.0188 -0.0559 0.0164 0.0774 0.0559 91 N12 2px -0.0745 -0.0743 -0.0160 0.0502 -0.0082 0.0900 0.2231 0.0070 -0.1396 -0.0195 92 N12 2px -1.0074 -1.3515 0.1233 -0.1544 0.2451 0.0940 -0.1797 0.2795 0.5714 0.4637 93 N12 2py 0.0420 0.0552 -0.0287 0.0399 -0.0164 0.1799 0.4511 -0.0855 -0.4506 -0.2960 94 N12 2py 1.0486 0.4948 0.1868 -0.2378 0.8768 0.5631 -0.1972 0.0791 0.6955 0.3484 95 N12 2pz -0.0694 0.0098 -0.0270 0.0869 -0.0401 0.0646 0.2331 -0.0880 -0.2633 -0.2244 96 N12 2pz -0.3409 -0.2936 -0.0571 0.4506 -0.1025 -0.8192 -0.8031 0.1292 0.5303 0.2288 97 N3 1s 0.0108 -0.0214 -0.0048 -0.0458 -0.0199 0.0070 -0.0081 -0.0220 -0.0369 -0.0543 98 N3 2px 0.0199 0.0383 0.0157 0.0202 0.0097 -0.0856 -0.1362 -0.0734 -0.0748 -0.1749 99 N3 2px 0.6060 0.3332 -0.1500 0.0626 -0.2911 -0.2390 -0.1143 0.1227 0.1062 0.3237 100 N3 2pz 0.0562 -0.0009 -0.0353 -0.0787 -0.0019 0.0975 0.1086 0.1525 0.1968 0.3010 101 N3 2pz 0.2299 0.6256 -0.0177 -0.2603 0.0447 -0.2991 -0.3409 -0.3532 -0.3331 -0.6445 102 N45 1s -0.0233 0.0403 0.0238 -0.0264 0.0084 0.0173 -0.0758 -0.0890 -0.0452 0.0212 103 N45 2px 0.0248 0.0353 0.0835 -0.0420 -0.0750 -0.1152 0.3104 0.0147 0.1679 -0.0058 104 N45 2px 0.7354 0.1361 -0.2265 -0.2138 -0.2673 -0.0590 -0.3672 -0.7276 -0.4949 0.3299 105 N45 2py -0.0281 0.0461 0.1606 0.0303 -0.1377 -0.2410 0.5262 0.4916 0.2643 -0.1569 106 N45 2py -0.3910 -0.1854 -0.1366 0.2678 -1.0649 -0.9376 -0.7040 -0.5461 -0.8826 0.2465 107 N45 2pz 0.0187 -0.0785 -0.1017 -0.0002 -0.0016 0.0382 -0.2872 -0.3190 -0.2308 0.0827 108 N45 2pz -0.0406 0.0096 0.5735 0.3321 -0.5897 -0.8214 0.6463 0.6707 0.0842 -0.0078 109 N6 1s 0.0272 -0.0365 0.0103 0.0245 -0.0005 -0.0038 -0.0425 0.0832 -0.0367 -0.0008 110 N6 2px -0.0503 0.0089 -0.0839 -0.0248 0.0336 0.0848 -0.3362 0.4057 -0.2407 -0.0056 111 N6 2px -0.1954 -0.5318 0.1369 -0.0588 0.3214 0.2131 0.4349 -0.7456 0.5730 -0.1832 112 N6 2pz -0.0127 0.0864 -0.0468 -0.0273 0.0131 0.0370 -0.1550 0.2989 -0.1249 0.0533 113 N6 2pz 0.3155 0.3274 0.2327 -0.3288 -0.1680 -0.1628 0.3910 -0.6623 0.0914 0.0686 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8342 0.8897 0.9945 1.0857 1.1539 1.1792 1.2089 1.2140 1.2472 1.2696 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0034 0.0015 0.0018 0.0018 0.0145 -0.0039 -0.0045 -0.0396 0.0004 -0.0151 2 FE1 1s -0.0478 -0.0325 0.0108 0.0059 0.0385 -0.0071 -0.0087 -0.0977 0.0034 -0.0346 3 FE1 1s 0.2577 0.1670 -0.0233 -0.0019 0.0359 -0.0163 -0.0229 -0.1049 -0.0098 -0.0544 4 FE1 1s -1.3166 -1.1756 0.1363 -0.0140 -0.9307 -0.0634 0.1906 0.9698 -0.0428 0.2002 5 FE1 1s 2.6619 3.8149 -0.3844 -0.0015 -1.5551 -0.2033 -0.1681 1.7059 -0.2535 1.0958 6 FE1 1s -0.1044 -0.0700 -0.0066 0.0091 0.1437 -0.1365 0.0041 -0.1844 0.0216 0.0819 7 FE1 2px -0.0039 0.0127 -0.0007 -0.0027 0.0009 -0.0004 0.0053 -0.0013 -0.0002 0.0046 8 FE1 2px -0.0291 0.0952 -0.0055 -0.0201 0.0070 -0.0033 0.0405 -0.0101 -0.0016 0.0350 9 FE1 2px 0.0032 -0.0463 0.0002 0.0090 0.0008 -0.0119 -0.0248 0.0106 -0.0077 -0.0294 10 FE1 2px 0.1438 -0.1068 0.2189 -0.1345 -0.1199 0.3547 -0.1923 -0.1284 -0.0620 -0.0514 11 FE1 2px 0.1534 -0.4437 -0.1367 -0.0300 0.0632 -0.2422 0.2211 0.1443 0.2138 0.1044 12 FE1 2pz -0.0148 -0.0125 0.0020 0.0002 -0.0002 0.0040 0.0014 0.0034 0.0026 0.0016 13 FE1 2pz -0.1107 -0.0935 0.0152 0.0017 -0.0016 0.0308 0.0109 0.0258 0.0195 0.0120 14 FE1 2pz -0.0162 0.0194 -0.0055 -0.0020 -0.0140 -0.0077 0.0015 0.0493 -0.0120 0.0202 15 FE1 2pz 0.8869 0.5889 -0.0757 0.0269 0.7440 -0.1662 -0.1762 -1.3759 -0.0075 -0.4847 16 FE1 2pz 0.2460 -0.1375 0.0251 -0.0199 0.1467 0.2195 -0.0304 -0.2145 0.0981 -0.1943 17 FE1 3d0 -0.2324 -0.0464 0.0040 0.0057 0.0202 -0.0762 -0.0402 -0.3493 0.0088 -0.1153 18 FE1 3d0 0.3666 0.0835 -0.0067 -0.0139 -0.1491 0.1534 0.0984 0.8589 -0.0236 0.2898 19 FE1 3d0 -1.5305 -1.0827 0.1495 -0.0119 0.3606 0.4018 -0.0104 -0.4197 0.2492 -0.1898 20 FE1 3d1+ -0.0402 0.0208 0.3022 0.0965 -0.0922 0.2634 -0.0506 -0.0570 0.1447 0.0007 21 FE1 3d1+ 0.0375 0.0768 -0.6227 -0.1712 0.2152 -0.6062 0.0750 0.1314 -0.3382 -0.0501 22 FE1 3d1+ -0.0163 -0.4579 0.7626 0.3383 0.0436 -0.0714 0.2775 0.0722 -0.0815 -0.3573 23 FE1 3d2+ -0.0390 0.1079 0.4012 0.2420 0.0874 -0.2273 0.0412 0.0610 -0.1425 -0.0986 24 FE1 3d2+ 0.1047 -0.2906 -0.8404 -0.5515 -0.1988 0.5113 -0.0727 -0.1308 0.3594 0.2928 25 FE1 3d2+ -0.2218 0.2192 1.1391 0.7067 0.1216 -0.2485 0.1443 0.0595 -0.4970 -0.7673 26 FE1 4f0 -0.0038 -0.0019 0.0003 -0.0001 -0.0024 0.0008 0.0010 0.0064 0.0001 0.0019 27 FE1 4f1+ -0.0010 0.0007 0.0010 -0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 -0.0004 28 FE1 4f2+ -0.0005 0.0015 0.0019 -0.0008 -0.0010 0.0028 0.0014 -0.0010 0.0020 0.0016 29 FE1 4f3+ 0.0006 -0.0002 -0.0002 -0.0001 0.0003 -0.0012 -0.0001 -0.0030 -0.0003 -0.0019 30 FE2 1s -0.0151 -0.0156 0.0033 -0.0008 -0.0067 0.0126 0.0083 0.0537 0.0003 0.0153 31 FE2 1s -0.0345 -0.0293 0.0084 -0.0024 -0.0182 0.0369 0.0236 0.1589 -0.0053 0.0351 32 FE2 1s -0.0589 -0.0866 0.0088 -0.0011 -0.0049 0.0156 0.0106 0.0437 0.0299 0.0625 33 FE2 1s 1.0527 0.8602 -0.1261 0.0164 -0.5881 -0.6178 -0.1096 -0.6420 -0.2637 -0.3937 34 FE2 1s -2.5634 -3.6403 0.3986 -0.0060 1.1085 0.0962 0.1218 -1.9854 0.3966 -1.0182 35 FE2 1s 0.1042 0.0427 0.0009 -0.0078 0.0745 0.1934 0.0039 0.2476 -0.0621 -0.1141 36 FE2 2px -0.0021 0.0066 0.0063 -0.0041 -0.0005 0.0022 0.0065 -0.0007 0.0037 0.0053 37 FE2 2px -0.0159 0.0506 0.0486 -0.0317 -0.0040 0.0168 0.0503 -0.0055 0.0287 0.0407 38 FE2 2px 0.0125 -0.0381 -0.0267 0.0480 0.0005 -0.0061 -0.0424 0.0007 -0.0312 -0.0284 39 FE2 2px -0.0862 0.0493 -0.0976 -0.4429 -0.0328 0.1019 -0.0670 -0.0549 -0.1610 -0.0636 40 FE2 2px 0.1669 -0.1995 -0.1937 0.2804 0.0283 -0.1227 -0.1794 0.1222 0.4738 -0.0392 41 FE2 2pz -0.0091 -0.0051 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 -0.0003 0.0000 42 FE2 2pz -0.0694 -0.0391 0.0035 -0.0003 -0.0241 -0.0012 0.0008 0.0140 -0.0021 0.0002 43 FE2 2pz 0.0454 0.0139 -0.0009 -0.0011 -0.0058 0.0138 0.0108 0.0699 0.0061 0.0372 44 FE2 2pz 0.6603 0.3961 -0.0537 0.0205 0.0551 -0.5131 -0.1722 -1.4622 -0.0955 -0.6205 45 FE2 2pz -0.3856 -0.5457 0.0538 -0.0018 0.2396 0.1602 0.0320 -0.0075 -0.1451 -0.4553 46 FE2 3d0 -0.1764 -0.0245 0.0071 -0.0042 -0.1467 0.0152 0.0266 0.2066 0.0083 0.0873 47 FE2 3d0 0.3949 0.0415 -0.0164 0.0119 0.3519 -0.0882 -0.0807 -0.6659 -0.0202 -0.2778 48 FE2 3d0 0.6543 1.2866 -0.1347 0.0087 -0.1637 -0.1565 -0.1029 -0.1297 0.0738 0.4239 49 FE2 3d1+ 0.1545 -0.1727 -0.0869 0.3924 -0.0436 0.1083 -0.0077 -0.0419 -0.0607 -0.0560 50 FE2 3d1+ -0.3232 0.3586 0.1671 -0.9520 0.1005 -0.2550 -0.0011 0.1099 0.1862 0.1466 51 FE2 3d1+ 0.3624 -0.6765 0.2477 0.3126 -0.0154 0.0842 0.5778 -0.0793 -0.3034 -0.3965 52 FE2 3d2+ -0.2588 0.2634 -0.2321 0.2243 -0.0133 0.0210 -0.0935 -0.0071 -0.0351 -0.0016 53 FE2 3d2+ 0.6236 -0.6921 0.5394 -0.5353 0.0338 -0.0568 0.2371 0.0297 0.1342 0.0066 54 FE2 3d2+ -0.8044 1.3639 -0.4901 0.1466 -0.0329 0.0287 -0.8599 0.0001 0.0575 0.0906 55 FE2 4f0 0.0002 -0.0016 0.0004 -0.0005 -0.0022 0.0015 0.0015 0.0081 -0.0001 0.0028 56 FE2 4f1+ 0.0000 -0.0008 0.0016 0.0034 -0.0006 0.0014 0.0008 -0.0004 0.0021 -0.0025 57 FE2 4f2+ 0.0008 -0.0017 -0.0014 0.0027 0.0005 -0.0019 -0.0029 0.0009 0.0003 -0.0011 58 FE2 4f3+ 0.0004 0.0000 0.0001 0.0000 -0.0014 0.0007 0.0009 0.0042 -0.0007 0.0016 59 H1 1s 0.0285 -0.1343 0.1016 -0.2360 -0.7949 0.1559 -0.3274 -0.2702 -0.6262 -0.3811 60 H1 1s 0.0986 -0.0519 -0.3850 0.6741 1.5372 -0.5425 0.6974 0.5732 1.3320 0.8614 61 H23 1s 0.0310 0.1100 -0.0695 0.2234 -1.1595 -0.9281 0.3439 0.1319 0.5371 0.2437 62 H23 1s -0.1594 0.1442 0.3465 -0.6544 2.0158 2.0514 -0.7346 -0.4726 -0.9969 -0.4917 63 O1 1s -0.0034 -0.0144 0.0375 -0.1229 -0.0255 0.0654 -0.0166 -0.0319 -0.0110 -0.0126 64 O1 1s 0.1235 -0.0970 -0.0016 -0.0484 -0.2065 -0.0144 -0.0603 -0.0919 -0.2442 -0.0490 65 O1 2px -0.0238 0.0051 0.0643 -0.0357 0.2511 0.0049 0.0396 0.0997 0.2676 0.0899 66 O1 2px -0.0487 -0.0256 0.0962 -0.3267 -0.2732 0.2144 -0.0156 -0.1323 -0.0946 -0.0094 67 O1 2px -0.1131 0.0734 0.2908 -0.7019 -0.9376 0.5542 -0.4047 -0.5069 -0.9043 -0.4352 68 O1 2pz 0.0086 0.0019 0.1008 -0.0837 0.0071 -0.0627 0.0712 0.1200 -0.0292 0.1486 69 O1 2pz 0.1265 0.1412 -0.0195 -0.1496 0.1371 -0.2206 -0.0441 -0.1701 -0.0346 -0.3286 70 O1 2pz -1.4747 -0.8441 -0.4827 -0.1435 0.2685 0.2577 -0.3249 -0.5035 0.2272 0.3967 71 O1 3d0 0.0003 -0.0169 -0.0222 -0.0152 0.0429 -0.0153 0.0220 0.0055 0.0673 0.0388 72 O1 3d1+ 0.0168 0.0184 0.0189 -0.0520 0.0317 -0.0691 0.0134 -0.0162 -0.0246 -0.0197 73 O1 3d2+ 0.0098 -0.0172 0.0274 -0.0498 -0.1109 0.0288 -0.0567 -0.0328 -0.0769 -0.0522 74 O23 1s -0.0159 0.0004 -0.0386 0.1210 0.0197 -0.0868 0.0149 0.0213 -0.0050 -0.0141 75 O23 1s 0.1750 0.2069 -0.0044 0.0388 -0.3585 -0.2157 0.0520 -0.0156 0.2478 0.0139 76 O23 2px 0.0841 -0.0274 -0.1288 -0.1070 -0.1844 -0.2030 -0.0358 0.0220 0.0074 -0.0326 77 O23 2px -0.0077 -0.0112 0.1792 -0.0185 0.1141 0.2549 -0.0105 -0.0304 0.1279 0.1009 78 O23 2px -0.6569 1.3740 0.6967 -0.0943 0.5041 0.8518 -0.5083 -0.3054 -0.9477 -0.7313 79 O23 2py -0.0881 0.0679 0.1524 0.0145 -0.3528 -0.2336 0.0507 0.0013 0.2098 0.0070 80 O23 2py 0.1909 0.0216 0.0061 -0.3636 0.1912 0.4371 0.0121 -0.0826 -0.0105 0.1011 81 O23 2py 0.4936 -0.7318 -0.0879 -0.7402 0.9681 1.0474 -0.1634 -0.1548 -0.4544 -0.0097 82 O23 2pz -0.0338 -0.0122 -0.0919 0.0849 -0.0812 0.1079 -0.0355 0.2036 0.0749 0.1334 83 O23 2pz 0.3228 0.2050 -0.0273 0.1501 0.0564 0.1569 -0.0728 -0.5601 -0.0805 -0.2887 84 O23 2pz -2.3584 -3.6864 0.9724 0.1443 0.8065 -0.0956 0.6144 -0.6913 0.2690 -0.8487 85 O23 3d2- 0.0007 0.0391 0.0168 0.0491 -0.1349 -0.1175 0.0466 0.0265 0.0649 0.0302 86 O23 3d1- -0.0418 0.0057 -0.0194 -0.0629 0.0015 -0.0332 0.0169 0.0684 -0.0114 0.0306 87 O23 3d0 -0.0480 0.0178 0.0197 0.0155 0.0600 0.0483 -0.0288 -0.0446 -0.0560 -0.0394 88 O23 3d1+ 0.0088 -0.0303 0.0814 0.0038 0.0027 -0.0244 0.0182 0.0451 -0.0127 0.0062 89 O23 3d2+ -0.0569 0.0376 0.0763 -0.0101 0.0805 0.0608 -0.0420 -0.0060 -0.0202 -0.0237 90 N12 1s -0.0812 -0.0112 0.0106 0.0040 0.0004 0.0126 -0.0017 0.0007 -0.0036 -0.0057 91 N12 2px 0.2779 0.1194 -0.1656 -0.0946 0.0911 -0.2623 -0.2496 0.0077 -0.1230 -0.1806 92 N12 2px -0.4307 -0.1284 -0.2096 -0.1161 0.1246 0.1004 0.1122 -0.1360 0.1789 0.2284 93 N12 2py 0.5110 0.1148 0.0608 0.0828 0.0310 -0.0989 0.2267 -0.1861 0.0906 0.1631 94 N12 2py -0.8161 -0.3991 0.4019 0.1679 0.2643 0.0694 -0.0967 -0.1509 -0.2567 -0.4706 95 N12 2pz 0.2987 0.0544 -0.1114 -0.0301 -0.0892 -0.0675 -0.0569 0.3080 -0.1130 -0.0410 96 N12 2pz -0.4846 -0.0932 -0.0349 -0.0184 -0.0283 -0.1039 -0.0120 -0.1392 -0.0579 0.1145 97 N3 1s -0.0231 -0.0729 -0.0031 -0.0030 0.0077 -0.0180 0.0082 0.0108 -0.0002 0.0055 98 N3 2px -0.1179 -0.2752 0.0903 0.0282 -0.1085 0.2093 0.0866 0.0448 0.2575 0.1826 99 N3 2px 0.2562 0.4447 0.0998 0.0833 -0.0198 -0.2797 -0.0197 0.1347 -0.3786 -0.1962 100 N3 2pz 0.1804 0.4425 0.0680 -0.0018 -0.1839 0.3838 -0.0377 -0.0822 0.2169 0.0909 101 N3 2pz -0.2522 -0.7966 0.0849 0.0606 0.1246 -0.4440 0.1791 0.1660 -0.1477 -0.0805 102 N45 1s 0.0121 0.0524 0.0097 -0.0171 0.0014 0.0012 0.0023 -0.0059 -0.0185 -0.0041 103 N45 2px -0.0099 -0.1749 0.0030 0.0564 0.0272 -0.0983 -0.7448 0.4157 0.6118 -0.6446 104 N45 2px 0.3074 0.0513 0.0708 0.0426 -0.0396 0.1449 0.8600 -0.2142 -0.6661 0.6437 105 N45 2py -0.1212 -0.1666 -0.1972 0.2223 -0.0714 0.2796 0.6747 0.2120 -0.2872 -0.2283 106 N45 2py 0.0179 0.9942 -0.1241 -0.1161 -0.0165 -0.0498 -0.7540 0.0481 0.1118 0.3730 107 N45 2pz 0.0096 0.2536 0.0176 -0.2206 0.0047 0.2575 0.4107 0.5513 -0.1031 -0.7346 108 N45 2pz -0.1386 -0.0550 -0.0789 0.0889 0.0581 -0.2668 -0.4265 -0.5301 0.3779 0.9124 109 N6 1s 0.0246 -0.0094 -0.0142 0.0173 0.0008 -0.0023 -0.0079 0.0032 0.0101 -0.0049 110 N6 2px 0.1240 -0.0228 -0.1969 0.2243 -0.0154 -0.0148 0.1743 -0.1735 0.2633 -0.3027 111 N6 2px -0.3500 0.0205 0.0277 -0.0820 -0.0069 0.0660 -0.1719 -0.0753 -0.3475 0.2230 112 N6 2pz 0.0974 -0.0537 -0.0318 0.2224 0.0186 0.0677 -0.3878 0.2812 -0.2996 0.3103 113 N6 2pz -0.1048 -0.0132 0.0937 -0.0873 0.0017 -0.0196 0.3949 -0.3338 0.1346 -0.2397 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2771 1.2993 1.3207 1.3274 1.3876 1.4156 1.4430 1.4604 1.6375 2.1297 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0371 0.0043 -0.0014 -0.0029 -0.0070 0.0000 -0.0055 -0.0014 0.0228 0.0359 2 FE1 1s -0.0941 0.0072 0.0082 0.0127 -0.0259 0.0024 -0.0431 -0.0093 0.0119 0.1483 3 FE1 1s -0.0900 0.0287 -0.0591 -0.1040 0.0212 -0.0134 0.1442 0.0273 0.3046 -0.1503 4 FE1 1s 0.2552 -0.1330 0.3409 0.5758 -0.0343 0.0338 -0.7493 -0.1387 -2.0184 0.5215 5 FE1 1s 2.5581 -0.3751 -0.0274 0.2193 0.6116 -0.1066 4.5267 0.9307 0.8220 3.7687 6 FE1 1s 0.2511 -0.0545 0.1455 0.2252 0.0646 0.0009 0.1732 0.0310 0.1158 0.3971 7 FE1 2px 0.0006 0.0003 0.0083 -0.0028 0.0100 -0.0373 -0.0024 -0.0092 0.0004 0.0006 8 FE1 2px 0.0046 0.0027 0.0635 -0.0218 0.0768 -0.2870 -0.0190 -0.0704 0.0034 0.0051 9 FE1 2px -0.0036 -0.0236 -0.0787 0.0248 -0.0534 0.2491 0.0237 0.0175 -0.0031 -0.0063 10 FE1 2px 0.0956 0.1544 0.3947 -0.0957 0.0099 -0.7046 -0.2488 1.0410 0.0172 0.0161 11 FE1 2px -0.1452 0.4114 -0.1965 0.0907 -0.2320 -0.1034 0.0206 -0.2153 -0.0171 -0.0039 12 FE1 2pz -0.0009 0.0002 -0.0019 -0.0031 -0.0040 -0.0013 0.0149 0.0018 0.0184 0.0139 13 FE1 2pz -0.0069 0.0017 -0.0143 -0.0240 -0.0308 -0.0104 0.1147 0.0141 0.1430 0.1097 14 FE1 2pz 0.0662 -0.0120 0.0221 0.0386 0.0294 0.0072 -0.0635 -0.0062 -0.2097 -0.0989 15 FE1 2pz -0.9281 0.1769 -0.1838 -0.3669 -0.0108 -0.0392 0.3124 0.0520 1.3019 -0.8777 16 FE1 2pz -0.5087 0.1532 -0.3631 -0.5916 -0.1796 0.0205 -0.8633 -0.1643 -0.2501 -1.1912 17 FE1 3d0 -0.2570 0.0434 -0.0449 -0.0785 -0.0354 0.0106 -0.2072 -0.0378 0.0859 -0.0353 18 FE1 3d0 0.6410 -0.1102 0.1057 0.1910 0.0839 -0.0260 0.5435 0.1000 -0.1756 0.1918 19 FE1 3d0 -0.6512 0.1924 -0.4499 -0.7334 -0.2863 -0.0131 -0.8210 -0.1750 -1.1989 0.0616 20 FE1 3d1+ 0.0158 0.2160 0.1561 -0.0284 0.2472 -0.0194 -0.0179 -0.0406 0.0039 0.0001 21 FE1 3d1+ -0.0243 -0.5499 -0.4808 0.1378 -0.5213 0.3945 0.0868 0.0238 -0.0093 -0.0015 22 FE1 3d1+ 0.2306 0.6341 -0.1930 -0.0799 0.3634 0.1015 0.0410 -0.6917 -0.0112 -0.0162 23 FE1 3d2+ 0.0591 -0.0495 -0.0139 -0.0637 -0.1541 0.0021 0.0152 -0.0391 -0.0035 -0.0001 24 FE1 3d2+ -0.1651 0.1691 0.0712 0.1318 0.3401 -0.2490 -0.0702 0.1639 0.0088 0.0009 25 FE1 3d2+ 0.5020 0.6038 -0.4496 0.1288 -0.1594 0.2682 -0.0650 0.3790 -0.0019 -0.0018 26 FE1 4f0 0.0039 -0.0002 0.0003 0.0001 0.0003 -0.0012 0.0129 0.0019 0.0083 0.0090 27 FE1 4f1+ -0.0005 0.0002 -0.0037 0.0033 -0.0039 0.0117 0.0004 0.0055 0.0001 -0.0002 28 FE1 4f2+ -0.0007 0.0001 -0.0027 0.0025 0.0032 -0.0129 -0.0026 0.0067 0.0004 0.0001 29 FE1 4f3+ -0.0040 0.0001 0.0000 -0.0009 0.0012 -0.0008 0.0088 0.0015 0.0069 0.0048 30 FE2 1s 0.0324 -0.0068 0.0096 0.0160 -0.0028 0.0012 -0.0095 -0.0033 0.0347 0.1795 31 FE2 1s 0.0771 -0.0188 0.0310 0.0500 -0.0039 0.0010 -0.0083 -0.0061 0.0751 0.7087 32 FE2 1s 0.1181 -0.0132 -0.0037 0.0029 -0.0263 0.0150 -0.1168 -0.0229 0.1850 -0.5622 33 FE2 1s -0.6899 0.0481 0.1790 0.2442 0.2862 -0.0668 0.7103 0.1669 -1.2177 0.0702 34 FE2 1s -2.3892 0.4273 -0.2393 -0.6257 -0.6873 0.1120 -4.4737 -0.9259 -0.6467 -4.3121 35 FE2 1s -0.2983 0.0445 -0.0824 -0.1347 -0.0429 -0.0001 -0.1949 -0.0345 0.0432 -0.2896 36 FE2 2px -0.0026 -0.0041 0.0074 -0.0047 0.0077 -0.0431 -0.0025 -0.0125 0.0009 -0.0026 37 FE2 2px -0.0203 -0.0321 0.0578 -0.0365 0.0599 -0.3364 -0.0193 -0.0978 0.0071 -0.0207 38 FE2 2px 0.0166 0.0430 -0.0683 0.0473 -0.0578 0.3215 0.0088 0.1563 -0.0068 0.0257 39 FE2 2px 0.0948 -0.1709 0.1173 -0.1219 0.0898 -0.2216 0.1938 -1.2631 -0.0094 -0.0219 40 FE2 2px -0.1230 -0.0796 -0.0713 0.0887 0.1498 -0.1726 -0.0458 0.0838 0.0076 -0.0126 41 FE2 2pz 0.0001 0.0000 -0.0005 -0.0009 0.0021 -0.0017 0.0212 0.0041 -0.0236 -0.1239 42 FE2 2pz 0.0004 0.0004 -0.0036 -0.0067 0.0167 -0.0136 0.1662 0.0324 -0.1861 -0.9958 43 FE2 2pz 0.0753 -0.0122 0.0124 0.0242 -0.0166 0.0139 -0.1410 -0.0293 0.2741 1.2603 44 FE2 2pz -1.1323 0.1802 -0.0631 -0.1952 0.1286 -0.0574 0.2420 0.0619 -0.9164 -1.6412 45 FE2 2pz -1.0511 0.1171 0.0291 -0.0222 -0.0954 0.0087 -0.9300 -0.1832 -0.0434 -1.0945 46 FE2 3d0 0.1825 -0.0255 0.0115 0.0241 0.0107 -0.0075 0.1616 0.0272 0.0587 0.0203 47 FE2 3d0 -0.5827 0.0849 -0.0410 -0.0868 -0.0321 0.0189 -0.4787 -0.0811 -0.1262 -0.1006 48 FE2 3d0 1.0776 -0.1162 -0.0674 -0.0245 0.1273 0.0265 0.8246 0.1760 -0.7156 -0.0555 49 FE2 3d1+ 0.0443 0.0246 -0.0525 0.0402 0.0107 0.0436 -0.0013 0.0244 -0.0004 0.0005 50 FE2 3d1+ -0.1191 -0.1249 0.2146 -0.1615 0.0094 -0.3358 0.0210 -0.2965 0.0017 -0.0022 51 FE2 3d1+ 0.2274 0.3073 -0.0049 -0.1732 0.1750 0.1550 0.0472 -0.6965 -0.0209 -0.0230 52 FE2 3d2+ 0.0206 -0.0307 0.0386 -0.0074 -0.0593 0.0092 0.0049 0.0473 0.0000 0.0031 53 FE2 3d2+ -0.0663 0.0596 -0.0786 -0.0091 0.2110 -0.1694 -0.0094 -0.2801 -0.0005 -0.0105 54 FE2 3d2+ -0.0287 -0.5717 -0.2746 0.3848 -0.3658 0.3973 0.1886 -0.0611 0.0180 0.0149 55 FE2 4f0 0.0060 -0.0006 0.0001 0.0004 0.0017 -0.0012 0.0162 0.0028 -0.0097 0.0004 56 FE2 4f1+ 0.0005 0.0024 -0.0036 0.0028 0.0011 0.0138 -0.0001 0.0056 -0.0001 -0.0001 57 FE2 4f2+ 0.0009 0.0018 0.0047 -0.0028 -0.0040 0.0094 -0.0016 0.0160 0.0000 0.0007 58 FE2 4f3+ 0.0024 -0.0005 0.0013 0.0024 -0.0010 0.0012 -0.0107 -0.0019 0.0078 0.0092 59 H1 1s 0.1900 -0.2252 -0.0743 0.0942 -0.1913 0.2289 0.0146 0.0963 0.2972 -0.0357 60 H1 1s -0.4677 0.4944 -0.3432 -0.1739 0.2827 0.7063 0.0230 0.0747 1.0362 -0.1312 61 H23 1s -0.4648 0.2530 0.1307 -0.0233 0.2217 -0.2299 -0.0648 -0.1092 0.5932 -0.0721 62 H23 1s 1.1289 -0.4946 -0.0371 -0.4017 -0.5967 -0.6734 0.0878 -0.0936 2.0838 -0.2332 63 O1 1s -0.0007 0.0069 0.1214 -0.0441 0.0503 -0.0591 -0.0459 -0.0044 -0.2915 0.2565 64 O1 1s 0.0487 -0.1413 -0.0041 -0.0789 -0.0387 -0.1830 -0.0586 -0.0505 -0.2020 0.4688 65 O1 2px -0.0402 0.1731 -0.1217 0.0307 0.0563 0.7112 0.0446 0.1679 0.5257 -0.0661 66 O1 2px -0.0071 -0.0740 0.5261 -0.1186 0.1864 -1.5262 -0.1117 -0.3878 -1.6222 0.1013 67 O1 2px 0.4233 -0.3675 0.2688 -0.0739 -0.0976 -0.1285 0.0057 0.0320 -0.7807 0.0549 68 O1 2pz 0.1721 0.0885 0.0949 0.1106 -0.2082 -0.1472 -0.6497 0.6678 0.0045 -0.0518 69 O1 2pz -0.4137 -0.3173 -0.2796 -0.2769 0.2088 0.2812 1.1511 -1.3321 -0.0049 0.0341 70 O1 2pz -0.6183 -0.0575 0.2120 0.2511 -0.4782 -0.0993 -1.4741 0.1853 -0.2080 -0.5216 71 O1 3d0 -0.0334 0.0286 -0.0113 -0.0058 0.0356 -0.0516 -0.0205 -0.0217 -0.0083 0.2485 72 O1 3d1+ -0.0295 -0.0317 -0.0255 -0.0164 -0.0294 0.0160 0.0672 -0.1108 0.0012 0.1307 73 O1 3d2+ 0.0287 -0.0162 -0.0215 0.0231 -0.0109 0.0720 0.0057 0.0216 0.0574 0.1162 74 O23 1s -0.0416 -0.0048 -0.1004 0.0829 -0.0150 0.0572 -0.0582 -0.0081 -0.5744 0.5051 75 O23 1s -0.1134 0.1682 -0.0435 0.0128 0.0633 0.1817 -0.0975 0.0258 -0.3840 0.9154 76 O23 2px -0.0541 0.0943 0.9377 -0.5204 -0.0994 0.6424 0.0160 0.0715 -0.5349 0.0634 77 O23 2px 0.0361 -0.0036 -1.3714 0.7181 0.2442 -1.0735 -0.0418 -0.1388 1.6435 -0.0965 78 O23 2px 0.7369 -0.3755 0.3928 -0.0798 -0.5760 0.7746 0.1520 0.2743 0.7926 -0.0160 79 O23 2py -0.1976 0.1458 -0.5824 0.4939 0.2392 0.4443 -0.0286 0.1630 -0.9057 0.1096 80 O23 2py 0.2113 -0.0538 1.1616 -0.9396 -0.1985 -1.1179 0.0037 -0.4059 2.8099 -0.1678 81 O23 2py 0.2060 -0.2330 0.0810 -0.0596 0.0981 -0.5761 -0.0374 -0.1363 1.3599 -0.0757 82 O23 2pz 0.3455 -0.2074 0.0529 0.2120 0.0442 0.3076 -0.8838 -0.9440 -0.0015 -0.1068 83 O23 2pz -0.7814 0.5724 -0.0618 -0.4115 0.0632 -0.5594 1.4628 1.8132 0.0236 0.0920 84 O23 2pz -0.6620 0.2443 -0.0424 -0.1642 -0.1991 0.2435 -2.9733 -1.1210 -0.4593 -1.0642 85 O23 3d2- -0.0491 0.0324 0.0808 -0.0463 0.0134 -0.0629 -0.0061 -0.0322 0.0958 0.1893 86 O23 3d1- 0.0441 -0.0515 -0.0191 0.0154 -0.0403 0.0286 -0.0481 -0.1345 -0.0117 -0.2212 87 O23 3d0 0.0281 -0.0230 -0.0058 -0.0213 -0.0428 0.0538 -0.0219 0.0138 -0.0191 0.4851 88 O23 3d1+ 0.0331 -0.0074 -0.0006 -0.0062 -0.0401 0.0129 -0.0326 -0.0353 -0.0068 -0.1116 89 O23 3d2+ 0.0335 0.0177 0.0813 -0.0529 -0.0041 0.0369 0.0026 -0.0093 -0.0559 -0.1191 90 N12 1s 0.0072 -0.0121 -0.0001 0.0190 0.0120 0.0101 0.0024 0.0094 -0.0126 0.0002 91 N12 2px 0.1876 0.9603 0.1324 0.4463 -0.4558 -0.1054 0.0986 -0.2588 0.0645 -0.0055 92 N12 2px -0.4118 -1.1310 -0.0242 -0.4894 0.4266 0.2007 -0.1296 0.0426 -0.2029 -0.0447 93 N12 2py -0.1740 -0.6558 0.3289 0.3472 -0.0932 0.0438 0.0417 0.0784 0.1248 -0.0071 94 N12 2py 0.0539 0.6286 -0.5127 -0.2785 -0.0186 -0.0063 -0.2325 0.1390 -0.3687 -0.0855 95 N12 2pz 0.0500 0.1436 -0.5721 -0.9574 0.0732 -0.0162 -0.2296 0.0058 -0.0334 -0.0094 96 N12 2pz 0.1364 -0.4049 0.8401 1.1884 -0.1204 0.0383 0.0373 0.1675 0.2956 -0.0701 97 N3 1s -0.0015 0.0087 0.0139 -0.0002 -0.0015 -0.0114 0.0018 -0.0079 -0.0054 0.0000 98 N3 2px -0.1741 -0.0122 -0.0841 -0.1025 -0.7208 -0.0235 0.0859 -0.0940 -0.1025 0.0066 99 N3 2px 0.3375 -0.1637 -0.0601 0.1413 0.5168 0.1220 0.0129 0.2235 0.2339 0.0464 100 N3 2pz -0.0778 0.0024 -0.1036 -0.0518 -0.2336 0.0335 -0.0126 -0.0267 -0.0085 -0.0014 101 N3 2pz 0.1473 0.1536 0.1471 0.3039 0.3428 -0.0163 -0.0485 -0.1904 0.1387 -0.0465 102 N45 1s -0.0108 0.0009 -0.0094 0.0082 -0.0016 0.0124 0.0050 -0.0005 -0.0098 0.0038 103 N45 2px -0.0771 -0.3016 0.0566 0.0659 -0.0424 -0.1366 -0.0430 0.1048 0.0601 0.0642 104 N45 2px 0.2732 0.5151 0.0664 -0.1438 0.1174 0.1518 0.0805 0.0852 -0.1451 0.1154 105 N45 2py -0.2044 0.1647 0.0996 0.0164 0.0078 0.0221 -0.0321 -0.0366 0.0945 0.1112 106 N45 2py 0.4815 -0.4018 -0.2419 0.2011 -0.0808 0.1385 0.2907 -0.0242 -0.2190 0.2072 107 N45 2pz -0.4946 0.0136 0.0746 0.1593 -0.0190 0.0084 -0.1152 -0.0036 0.0124 -0.0891 108 N45 2pz 0.8352 -0.1119 -0.1413 -0.0848 -0.0202 -0.0421 -0.0758 0.1569 -0.2314 0.0548 109 N6 1s -0.0101 -0.0004 0.0100 -0.0053 0.0045 -0.0122 -0.0012 0.0021 -0.0042 0.0012 110 N6 2px 0.2868 -0.0220 0.0259 -0.0725 -0.0231 -0.0391 -0.0038 0.0313 -0.0585 -0.0675 111 N6 2px -0.3771 0.0101 -0.1151 0.1131 -0.0549 0.1619 -0.0615 -0.0600 0.1329 -0.1055 112 N6 2pz -0.4807 0.0216 0.0794 0.0613 0.0568 -0.0139 -0.0443 -0.0139 0.0103 -0.0440 113 N6 2pz 0.7427 0.0089 -0.0358 -0.1371 -0.0748 0.1088 -0.0148 -0.1919 -0.1315 0.0212 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2006 2.2385 2.2436 2.3160 2.4365 2.4671 2.4855 2.5583 2.6737 2.7052 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0011 -0.1059 0.0152 0.0024 -0.0028 0.1556 -0.1562 0.0047 -0.0003 -0.0386 2 FE1 1s 0.0044 -0.3701 0.0536 0.0089 -0.0111 0.6134 -0.6250 0.0192 -0.0003 -0.1169 3 FE1 1s -0.0034 0.1348 -0.0210 -0.0056 0.0093 -0.4827 0.4948 -0.0169 -0.0039 -0.0680 4 FE1 1s -0.0078 1.0663 -0.1340 -0.0026 -0.0082 0.3352 -0.5180 0.0232 0.0245 0.7399 5 FE1 1s 0.1294 3.6018 -0.4955 -0.0463 -0.0462 -0.0146 1.3110 -0.0605 -0.0966 -1.1782 6 FE1 1s 0.0082 0.3545 -0.0475 -0.0038 -0.0031 0.0417 0.1167 -0.0032 -0.0046 -0.0078 7 FE1 2px -0.0441 0.0017 0.0111 0.0849 -0.0280 -0.0014 0.0011 0.0852 0.0377 -0.0048 8 FE1 2px -0.3500 0.0134 0.0876 0.6765 -0.2243 -0.0109 0.0091 0.6863 0.3061 -0.0391 9 FE1 2px 0.4321 -0.0158 -0.1010 -0.8326 0.2999 0.0148 -0.0117 -0.9113 -0.3689 0.0466 10 FE1 2px -1.0131 -0.0250 -0.1707 0.7124 -0.8039 -0.0241 0.0161 1.1659 0.3316 -0.0018 11 FE1 2px -0.2897 -0.0047 -0.0386 0.2116 -0.1503 -0.0049 0.0081 0.2843 0.1582 -0.0012 12 FE1 2pz 0.0013 -0.1036 0.0140 0.0013 -0.0003 0.0076 -0.0681 0.0006 0.0023 0.0881 13 FE1 2pz 0.0105 -0.8222 0.1112 0.0108 -0.0024 0.0609 -0.5475 0.0048 0.0187 0.7137 14 FE1 2pz -0.0116 1.0260 -0.1390 -0.0138 0.0031 -0.1143 0.6884 -0.0068 -0.0231 -0.8659 15 FE1 2pz -0.0010 -1.9700 0.2641 0.0227 0.0010 0.2961 -1.0922 0.0088 0.0105 0.0877 16 FE1 2pz -0.0285 -1.0865 0.1466 0.0121 0.0117 -0.0317 -0.4514 0.0125 0.0194 0.1580 17 FE1 3d0 -0.0016 0.0064 -0.0004 -0.0002 0.0002 0.0196 -0.0159 0.0005 0.0025 0.0680 18 FE1 3d0 0.0069 0.0587 -0.0090 -0.0009 -0.0017 -0.0053 0.0856 -0.0019 -0.0073 -0.1485 19 FE1 3d0 -0.0203 0.4751 -0.0606 -0.0028 0.0091 -0.1472 0.3152 0.0095 0.0153 0.0473 20 FE1 3d1+ -0.0559 0.0047 0.0390 -0.0124 -0.0352 -0.0021 0.0012 0.0680 -0.0420 0.0044 21 FE1 3d1+ 0.2541 -0.0024 -0.0414 0.0050 0.1676 0.0058 -0.0026 -0.1759 0.0872 -0.0229 22 FE1 3d1+ 0.2726 0.0298 0.2535 -0.0975 0.3807 0.0079 -0.0011 -0.5613 -0.2796 0.0090 23 FE1 3d2+ 0.0237 -0.0003 0.0071 -0.1021 -0.0111 0.0000 0.0001 0.0162 0.0307 -0.0048 24 FE1 3d2+ -0.1137 -0.0046 -0.0606 0.2789 -0.0218 -0.0010 0.0000 -0.0209 -0.0762 0.0205 25 FE1 3d2+ -0.1734 -0.0166 -0.1166 0.3917 0.0234 -0.0064 0.0072 0.2676 0.0799 -0.0119 26 FE1 4f0 0.0003 -0.0060 0.0010 0.0001 -0.0003 0.0126 0.0019 0.0003 -0.0005 -0.0232 27 FE1 4f1+ 0.0105 0.0005 0.0056 0.0016 0.0077 0.0001 -0.0002 -0.0031 0.0000 -0.0003 28 FE1 4f2+ -0.0107 -0.0014 -0.0100 0.0178 -0.0052 -0.0002 -0.0001 0.0071 -0.0048 0.0018 29 FE1 4f3+ 0.0002 -0.0163 0.0022 0.0001 -0.0002 0.0139 -0.0038 0.0001 -0.0006 -0.0227 30 FE2 1s 0.0021 0.0709 -0.0077 0.0004 0.0001 -0.0803 -0.2940 0.0001 0.0036 -0.0045 31 FE2 1s 0.0088 0.2739 -0.0295 0.0017 0.0004 -0.3063 -1.2151 0.0009 0.0159 0.0089 32 FE2 1s -0.0089 -0.1863 0.0193 -0.0021 0.0001 0.1973 1.0984 -0.0023 -0.0187 -0.1271 33 FE2 1s 0.0173 -0.4094 0.0591 0.0100 -0.0079 0.7477 -1.2382 0.0172 0.0226 0.4531 34 FE2 1s -0.1333 -3.6536 0.4921 0.0381 0.0594 -0.6019 -0.3483 0.0408 0.0791 0.6746 35 FE2 1s -0.0077 -0.4077 0.0555 0.0051 0.0010 0.0028 -0.1316 0.0041 0.0071 0.1341 36 FE2 2px 0.1244 0.0044 0.0217 0.0218 0.0757 -0.0004 0.0000 0.0402 -0.0207 0.0002 37 FE2 2px 1.0031 0.0352 0.1752 0.1765 0.6172 -0.0030 -0.0003 0.3307 -0.1712 0.0015 38 FE2 2px -1.2638 -0.0431 -0.2116 -0.2102 -0.8130 0.0026 0.0004 -0.3848 0.1498 0.0013 39 FE2 2px 1.3145 0.0174 0.0423 -0.2384 1.0194 0.0151 -0.0070 -0.4215 0.5336 -0.0157 40 FE2 2px 0.4031 0.0025 -0.0031 -0.0702 0.2461 0.0030 -0.0001 -0.0497 0.1391 -0.0001 41 FE2 2pz -0.0022 -0.0421 0.0052 0.0000 0.0010 -0.0773 -0.0286 -0.0008 -0.0002 -0.0280 42 FE2 2pz -0.0178 -0.3403 0.0417 0.0004 0.0078 -0.6324 -0.2338 -0.0065 -0.0014 -0.2302 43 FE2 2pz 0.0222 0.4625 -0.0566 -0.0008 -0.0102 0.7713 0.2639 0.0080 0.0009 0.2768 44 FE2 2pz -0.0131 -1.5558 0.1987 0.0127 0.0131 -0.1585 -0.3500 0.0013 0.0217 0.3457 45 FE2 2pz -0.0320 -1.2267 0.1659 0.0142 0.0097 -0.1247 -0.2126 0.0121 0.0232 0.3668 46 FE2 3d0 0.0011 0.0282 -0.0038 -0.0004 -0.0006 0.0160 0.0036 -0.0001 0.0005 0.0428 47 FE2 3d0 -0.0049 -0.1664 0.0227 0.0026 0.0012 -0.0123 -0.0400 0.0016 0.0014 -0.0434 48 FE2 3d0 0.0455 -0.4265 0.0441 -0.0039 0.0072 -0.1060 -0.2592 -0.0176 -0.0038 0.1150 49 FE2 3d1+ -0.0115 -0.0029 -0.0254 0.0433 -0.0275 -0.0019 -0.0002 0.0758 -0.0975 0.0046 50 FE2 3d1+ 0.0354 0.0013 0.0207 -0.1761 0.0408 0.0079 0.0001 -0.3644 0.4399 -0.0144 51 FE2 3d1+ 0.3972 -0.0168 -0.1041 -0.1201 0.6450 0.0051 0.0027 -0.0533 0.1944 0.0010 52 FE2 3d2+ -0.0482 0.0007 0.0071 -0.0232 0.0529 -0.0007 -0.0005 0.0584 -0.0614 0.0019 53 FE2 3d2+ 0.1156 -0.0069 -0.0493 0.0325 -0.1422 0.0036 0.0018 -0.2444 0.2821 -0.0066 54 FE2 3d2+ 0.5246 0.0017 -0.0955 0.0832 0.0635 -0.0003 -0.0085 0.0864 0.0452 -0.0133 55 FE2 4f0 -0.0001 0.0080 -0.0013 -0.0002 -0.0004 0.0127 0.0196 -0.0001 0.0002 0.0060 56 FE2 4f1+ -0.0033 0.0008 0.0067 0.0086 -0.0035 -0.0005 0.0000 0.0180 -0.0217 0.0002 57 FE2 4f2+ -0.0112 0.0015 0.0107 0.0010 0.0037 -0.0002 0.0000 0.0223 -0.0363 0.0012 58 FE2 4f3+ -0.0002 0.0014 -0.0001 -0.0001 0.0001 -0.0125 -0.0170 -0.0002 -0.0003 -0.0103 59 H1 1s 0.0914 0.0359 0.0158 0.1228 0.0341 0.0496 -0.1813 0.0358 -0.4358 -0.4025 60 H1 1s 0.2535 -0.0576 -0.2015 0.2839 0.1493 -0.1331 0.3323 0.3509 0.4018 0.1141 61 H23 1s -0.1013 0.0585 -0.0226 -0.1211 -0.0358 0.1001 -0.3567 -0.0330 0.4040 -0.7558 62 H23 1s -0.2664 -0.0578 0.2118 -0.2898 -0.1521 -0.2573 0.6502 -0.3662 -0.4034 0.2465 63 O1 1s -0.2120 -0.0530 0.7456 -0.3277 -0.0806 0.1055 -0.5709 -0.2843 -0.6771 -0.4112 64 O1 1s -0.4494 -0.1333 1.1008 -0.7028 -0.2382 0.2798 -0.9689 -0.8020 -1.2336 -0.6193 65 O1 2px 0.1359 0.0229 0.0739 0.1521 0.0798 -0.0343 -0.0722 0.1752 -0.0845 -0.1782 66 O1 2px -0.3637 0.0068 -0.1103 -0.3659 -0.2042 -0.0104 0.2700 -0.3781 0.4541 0.6247 67 O1 2px -0.2425 0.1317 0.1572 -0.2947 -0.1654 0.1607 -0.4400 -0.4360 -0.5219 -0.1015 68 O1 2pz -0.0137 -0.0125 -0.0071 0.0280 -0.0197 -0.0917 -0.0507 0.0870 -0.0992 0.0505 69 O1 2pz 0.2959 -0.0697 0.0436 -0.1900 0.2176 0.1861 0.0482 -0.4030 0.3323 -0.1236 70 O1 2pz 0.6655 -0.2038 0.0364 -0.2695 0.2566 -0.0521 0.0746 -0.2135 0.0050 0.0962 71 O1 3d0 -0.1067 -0.3093 -0.3969 -0.3702 0.1567 -0.2388 0.1265 0.1866 -0.3808 -0.3439 72 O1 3d1+ -0.2310 0.2836 -0.0153 0.2070 0.0076 -0.3901 -0.1839 0.3805 -0.4926 0.1765 73 O1 3d2+ -0.0063 -0.1885 -0.2805 -0.1658 0.1407 -0.2042 0.2505 0.2952 0.3956 0.2441 74 O23 1s 0.2274 -0.3643 -0.6777 0.3421 0.0801 0.2066 -1.1337 0.2975 0.6571 -0.8552 75 O23 1s 0.4771 -0.6324 -0.9752 0.7285 0.2335 0.5385 -1.9138 0.8286 1.2021 -1.3166 76 O23 2px 0.0759 -0.0071 0.0189 0.0144 0.0855 0.0300 0.0741 0.1769 0.0332 0.1647 77 O23 2px -0.1974 -0.0253 0.0440 -0.0278 -0.2230 0.0194 -0.2707 -0.4743 -0.0499 -0.5791 78 O23 2px -0.1076 -0.1282 -0.0465 -0.1341 -0.1698 -0.1543 0.4191 -0.3916 -0.5738 0.1042 79 O23 2py 0.1251 -0.0046 0.0760 0.1675 0.0444 0.0537 0.1273 0.1020 -0.1019 0.2906 80 O23 2py -0.3377 -0.0752 -0.1244 -0.4023 -0.1166 0.0291 -0.4665 -0.1631 0.4950 -1.0184 81 O23 2py -0.2310 -0.1806 0.2559 -0.2652 -0.0980 -0.2672 0.7479 -0.2980 -0.2790 0.2015 82 O23 2pz 0.0105 -0.0241 0.0119 -0.0288 0.0241 -0.1773 -0.1018 -0.0904 0.1045 0.0798 83 O23 2pz -0.2912 -0.1505 -0.0138 0.1954 -0.2282 0.3423 0.1022 0.4111 -0.3407 -0.1743 84 O23 2pz -0.7735 -0.4422 0.0654 0.2823 -0.2176 -0.1251 0.1870 0.2528 0.0522 0.1925 85 O23 3d2- 0.1523 -0.2692 -0.1211 0.5085 -0.2787 -0.3448 0.4278 -0.5558 -0.5101 0.4127 86 O23 3d1- 0.0959 -0.4799 0.0853 -0.0133 -0.5772 0.6440 0.3228 0.5672 -0.4857 -0.2128 87 O23 3d0 0.1297 -0.4337 0.4901 0.3769 -0.1515 -0.4809 0.2658 -0.2030 0.3524 -0.6587 88 O23 3d1+ -0.6219 -0.2803 0.0413 0.4550 1.0061 0.3896 0.1857 -0.1926 -0.1702 -0.1247 89 O23 3d2+ 0.2274 0.0428 -0.8769 0.5458 -0.2066 0.2064 -0.2564 -0.3497 -0.1338 -0.2250 90 N12 1s 0.0012 -0.0011 0.0009 -0.0006 -0.0004 0.0033 -0.0085 0.0009 0.0010 0.0123 91 N12 2px 0.0338 -0.0532 0.0315 0.0131 0.0094 0.0143 -0.0377 0.0050 0.0173 0.0314 92 N12 2px -0.0121 -0.0353 -0.0218 -0.2728 -0.0416 0.0205 -0.0656 -0.1178 -0.0347 0.0281 93 N12 2py -0.0191 -0.0986 0.0135 0.0177 -0.0289 0.0243 -0.0656 0.0402 0.0204 0.0553 94 N12 2py -0.0010 -0.0516 -0.0061 0.1608 0.0689 0.0282 -0.1041 0.0454 0.0328 0.0421 95 N12 2pz -0.0008 -0.0497 0.0273 0.0239 -0.0182 0.0095 -0.0606 0.0261 0.0190 0.0497 96 N12 2pz -0.0390 -0.0072 -0.0864 -0.0307 -0.0717 0.0144 0.0690 0.1211 0.0572 0.0699 97 N3 1s -0.0011 -0.0011 -0.0002 0.0007 0.0007 0.0017 -0.0041 -0.0016 -0.0009 0.0067 98 N3 2px -0.0009 0.0655 0.0030 0.0223 -0.0212 -0.0158 0.0411 0.0417 0.0284 -0.0392 99 N3 2px 0.0041 0.0216 -0.0301 -0.0011 0.0358 -0.0161 0.0606 -0.0314 -0.0026 -0.0271 100 N3 2pz 0.0022 -0.0296 -0.0166 -0.0211 0.0167 0.0062 -0.0316 -0.0231 -0.0149 0.0272 101 N3 2pz 0.0352 0.0122 0.0851 0.0297 0.0715 0.0094 0.0363 -0.1235 -0.0591 0.0403 102 N45 1s -0.0003 0.0029 0.0010 0.0012 0.0004 0.0071 -0.0037 0.0021 -0.0026 0.0044 103 N45 2px 0.0128 0.0394 0.0138 0.0307 0.0009 0.0244 0.0026 0.0333 -0.0092 0.0089 104 N45 2px -0.2348 0.0384 -0.0260 -0.1378 0.0383 0.0182 -0.0794 -0.0398 -0.1288 0.0099 105 N45 2py 0.0440 0.0652 0.0035 0.0007 0.0526 0.0437 0.0034 0.0205 -0.0229 0.0162 106 N45 2py 0.1637 0.0851 -0.0278 0.0785 -0.0590 0.0285 -0.1404 0.0530 0.0048 -0.0037 107 N45 2pz -0.0402 -0.0471 -0.0183 -0.0146 -0.0283 -0.0428 0.0133 -0.0188 0.0205 -0.0087 108 N45 2pz -0.0187 -0.0534 0.0570 0.0357 -0.1405 -0.0153 -0.0679 -0.0102 -0.0485 -0.0446 109 N6 1s 0.0011 0.0009 -0.0015 -0.0009 -0.0011 0.0035 -0.0015 -0.0017 0.0026 0.0020 110 N6 2px 0.0441 -0.0343 0.0228 0.0155 0.0480 -0.0258 -0.0016 0.0324 -0.0252 -0.0078 111 N6 2px -0.0034 -0.0465 -0.0149 0.0033 -0.0307 -0.0174 0.0759 0.0328 -0.0548 -0.0007 112 N6 2pz 0.0345 -0.0170 0.0273 0.0159 0.0270 -0.0216 0.0063 0.0192 -0.0211 -0.0033 113 N6 2pz 0.0445 -0.0407 -0.0517 -0.0409 0.1542 -0.0065 -0.0331 0.0004 0.0475 -0.0232 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7293 2.8660 3.0803 3.2759 3.5246 4.9375 4.9467 4.9826 4.9875 5.2233 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0025 -0.2755 -0.0019 0.4822 0.4022 0.0000 -0.0240 -0.0004 0.0325 0.0150 2 FE1 1s -0.0080 -1.1340 -0.0083 2.1409 1.8615 0.0001 -0.1177 -0.0021 0.1633 0.0744 3 FE1 1s -0.0017 1.0169 0.0089 -2.3952 -2.3275 -0.0001 0.1585 0.0029 -0.2346 -0.1023 4 FE1 1s 0.0343 -0.2052 -0.0063 3.2458 3.2329 -0.0004 -0.3502 -0.0046 0.3755 0.1602 5 FE1 1s -0.0273 -0.1420 0.0242 -1.4340 -1.0678 0.0087 -0.1936 -0.0006 0.0855 0.3119 6 FE1 1s 0.0006 -0.0025 0.0011 0.1953 0.0068 0.0007 -0.0350 0.0001 0.0109 0.0406 7 FE1 2px 0.0801 0.0001 0.0284 -0.0002 0.0000 -0.0013 0.0000 0.0033 0.0000 -0.0001 8 FE1 2px 0.6514 0.0012 0.2357 -0.0013 0.0002 -0.0119 -0.0001 0.0302 0.0003 -0.0006 9 FE1 2px -0.7756 -0.0022 -0.2115 0.0019 0.0000 0.0177 0.0001 -0.0453 -0.0005 0.0013 10 FE1 2px -0.1519 0.0104 -0.8583 -0.0022 -0.0041 0.0037 -0.0009 0.0398 0.0010 0.0034 11 FE1 2px -0.0196 0.0035 -0.1178 0.0020 0.0061 -0.0129 -0.0009 -0.0069 0.0010 0.0023 12 FE1 2pz 0.0040 0.0573 0.0001 -0.0142 -0.0023 0.0000 0.0013 0.0000 -0.0013 -0.0007 13 FE1 2pz 0.0328 0.4692 0.0007 -0.1178 -0.0184 -0.0001 0.0112 0.0001 -0.0119 -0.0087 14 FE1 2pz -0.0395 -0.5550 -0.0009 0.2402 0.1661 0.0002 -0.0279 -0.0003 0.0389 0.0254 15 FE1 2pz -0.0004 -0.1766 -0.0025 -2.2384 -1.8001 -0.0013 0.2862 0.0040 -0.2593 -0.2194 16 FE1 2pz 0.0026 0.0486 -0.0049 -0.0573 0.0414 -0.0023 0.0762 0.0006 -0.0379 -0.1184 17 FE1 3d0 0.0025 -0.0436 -0.0003 -0.0612 -0.0512 -0.0001 0.0177 0.0002 -0.0177 -0.0081 18 FE1 3d0 -0.0052 0.1787 0.0022 0.3292 0.1131 0.0004 -0.0655 -0.0009 0.0448 0.0348 19 FE1 3d0 -0.0004 -0.2089 -0.0053 1.0357 0.7168 -0.0010 -0.0599 -0.0012 0.1354 0.0861 20 FE1 3d1+ -0.0697 0.0009 -0.1226 -0.0004 -0.0006 -0.0021 0.0000 -0.0030 -0.0001 0.0005 21 FE1 3d1+ 0.4127 -0.0038 0.5959 -0.0003 0.0016 -0.0053 0.0001 0.0386 0.0005 -0.0030 22 FE1 3d1+ 0.0110 -0.0020 0.2698 0.0061 0.0045 0.0050 -0.0009 -0.0272 -0.0015 -0.0024 23 FE1 3d2+ 0.0786 0.0001 0.0359 -0.0002 -0.0004 -0.0002 0.0000 0.0014 0.0000 0.0003 24 FE1 3d2+ -0.3632 0.0009 -0.2558 0.0002 0.0010 0.0049 0.0000 -0.0210 0.0001 -0.0005 25 FE1 3d2+ 0.1960 0.0044 -0.2769 0.0036 -0.0023 -0.0032 -0.0007 0.0324 -0.0013 0.0012 26 FE1 4f0 -0.0010 -0.0057 0.0004 0.0290 -0.0790 0.0002 -0.0161 0.0000 -0.0927 -0.6950 27 FE1 4f1+ 0.0144 -0.0001 0.0393 0.0005 0.0010 -0.0098 0.0000 0.0684 0.0006 0.1522 28 FE1 4f2+ -0.0306 0.0003 -0.0610 0.0002 0.0000 0.0081 0.0000 -0.0645 -0.0002 0.0759 29 FE1 4f3+ -0.0012 -0.0132 0.0004 -0.0176 -0.0816 -0.0001 0.0245 0.0009 -0.0933 0.6932 30 FE2 1s 0.0002 -0.3612 -0.0032 -0.4625 0.2108 0.0002 0.0163 -0.0001 0.0289 -0.0195 31 FE2 1s 0.0021 -1.5714 -0.0143 -2.1241 0.9999 0.0011 0.0810 -0.0006 0.1496 -0.0973 32 FE2 1s -0.0076 1.6541 0.0165 2.5626 -1.2980 -0.0012 -0.1116 0.0011 -0.2264 0.1326 33 FE2 1s 0.0200 -1.4715 -0.0180 -3.7766 1.3583 0.0013 0.1774 -0.0011 0.3124 -0.2846 34 FE2 1s 0.0072 0.7577 -0.0203 1.3981 0.3635 -0.0097 0.2452 0.0017 -0.1372 -0.2754 35 FE2 1s 0.0047 -0.0236 -0.0008 -0.1775 -0.0196 -0.0005 0.0385 -0.0001 -0.0225 -0.0365 36 FE2 2px 0.0064 -0.0002 0.0091 0.0001 0.0001 -0.0001 0.0000 0.0004 0.0000 -0.0002 37 FE2 2px 0.0518 -0.0013 0.0770 0.0005 0.0005 -0.0010 0.0003 0.0042 0.0000 -0.0019 38 FE2 2px -0.0983 0.0014 -0.0396 -0.0012 -0.0006 0.0015 -0.0005 0.0107 0.0001 0.0027 39 FE2 2px 0.0617 -0.0003 -0.5100 0.0052 -0.0004 0.0072 0.0013 -0.2601 -0.0016 0.0029 40 FE2 2px -0.0553 0.0018 -0.0905 0.0021 0.0027 -0.0009 0.0024 -0.0074 -0.0004 -0.0021 41 FE2 2pz -0.0012 -0.0269 -0.0002 -0.0071 0.0082 0.0000 0.0013 0.0001 -0.0003 -0.0006 42 FE2 2pz -0.0097 -0.2238 -0.0018 -0.0582 0.0691 -0.0004 0.0117 0.0005 -0.0029 -0.0058 43 FE2 2pz 0.0117 0.3174 0.0034 0.2174 -0.2017 0.0008 -0.0284 -0.0009 -0.0166 0.0183 44 FE2 2pz 0.0154 -0.5671 -0.0157 -2.6501 0.6858 -0.0030 0.2484 0.0042 0.1880 -0.2315 45 FE2 2pz 0.0103 0.0722 -0.0043 -0.0360 0.1321 -0.0020 0.1072 -0.0011 -0.0465 -0.0939 46 FE2 3d0 0.0021 -0.0050 0.0005 0.0866 -0.0256 0.0001 -0.0078 -0.0001 0.0003 0.0155 47 FE2 3d0 -0.0029 0.0275 -0.0015 -0.4141 -0.0060 -0.0004 0.0406 0.0006 -0.0121 -0.0598 48 FE2 3d0 0.0127 -0.4942 -0.0059 -1.1256 0.1254 0.0014 0.1171 0.0004 0.0566 -0.0387 49 FE2 3d1+ -0.0475 -0.0007 0.0824 -0.0005 0.0003 -0.0012 0.0001 0.0213 -0.0001 -0.0001 50 FE2 3d1+ 0.0794 0.0033 -0.3881 0.0022 -0.0013 0.0084 -0.0001 -0.1119 0.0001 0.0028 51 FE2 3d1+ -0.0460 0.0028 -0.1740 0.0096 0.0080 0.0020 -0.0002 -0.1043 -0.0030 0.0012 52 FE2 3d2+ -0.0131 -0.0006 0.0171 -0.0006 -0.0005 0.0012 0.0002 0.0112 -0.0001 -0.0003 53 FE2 3d2+ 0.0162 0.0026 -0.1339 0.0028 0.0022 -0.0041 -0.0007 -0.0641 0.0000 0.0020 54 FE2 3d2+ 0.1344 -0.0032 -0.2021 -0.0090 -0.0127 -0.0077 0.0045 -0.0275 0.0001 -0.0008 55 FE2 4f0 0.0004 0.0000 -0.0004 0.0086 0.0900 -0.0015 0.7058 0.0071 -0.6958 -0.0177 56 FE2 4f1+ 0.0039 0.0000 0.0375 0.0003 -0.0002 0.8268 0.0053 -0.5577 -0.0022 0.0045 57 FE2 4f2+ -0.0035 -0.0005 0.0493 -0.0004 0.0004 -0.5623 -0.0011 -0.8223 -0.0085 0.0049 58 FE2 4f3+ -0.0006 0.0066 0.0005 0.0447 -0.0707 -0.0056 0.7061 -0.0041 0.6980 -0.0169 59 H1 1s 0.5494 0.2855 -0.3891 -0.0527 0.1134 -0.0060 -0.0036 0.0092 -0.0039 -0.0028 60 H1 1s -0.0621 0.0441 -0.1034 0.0578 -0.3506 -0.0339 0.0193 0.0414 -0.0686 0.0059 61 H23 1s -0.6038 0.5748 0.3914 -0.1054 0.2374 0.0058 -0.0079 -0.0090 -0.0073 -0.0031 62 H23 1s 0.0802 0.0785 0.1116 0.1131 -0.7151 0.0351 0.0389 -0.0419 -0.1391 0.0320 63 O1 1s 0.1168 -0.2164 1.4233 0.2634 -0.9497 0.0043 0.0010 0.1522 -0.1488 -0.0020 64 O1 1s 0.0882 -0.1809 2.5378 0.4291 -1.8907 0.0161 0.0035 0.2661 -0.3041 -0.0075 65 O1 2px 0.1869 -0.0415 0.0881 0.0539 -0.1741 -0.0124 0.0004 0.0463 -0.0381 -0.0020 66 O1 2px -0.7263 -0.1828 -0.3560 -0.1695 0.9521 0.0369 -0.0090 -0.1663 0.1979 0.0061 67 O1 2px 0.0893 -0.2354 0.3419 -0.0313 0.4004 0.0263 -0.0252 0.0142 0.0648 -0.0135 68 O1 2pz -0.0990 0.0392 -0.0324 0.0555 0.0108 0.0100 -0.0029 0.0297 -0.0248 0.0013 69 O1 2pz 0.3443 -0.1513 0.1538 -0.4825 -0.0975 -0.0201 0.0345 -0.1112 0.0581 -0.0268 70 O1 2pz -0.0683 0.1375 -0.0120 0.7539 0.2480 0.0058 -0.0158 -0.0059 -0.0111 -0.0107 71 O1 3d0 0.3947 0.1532 -0.0364 -0.0257 0.1726 0.0020 -0.0036 0.0160 0.0117 0.0012 72 O1 3d1+ -0.4828 0.1444 -0.1179 0.2365 0.0312 0.0024 -0.0147 0.0415 -0.0182 0.0130 73 O1 3d2+ -0.3401 -0.3555 0.5190 0.0917 -0.2337 0.0007 0.0025 0.0224 -0.0247 0.0004 74 O23 1s -0.1817 -0.4053 -1.4175 0.5364 -1.9147 -0.0044 0.0045 -0.1490 -0.3014 0.0060 75 O23 1s -0.1896 -0.3106 -2.5223 0.8742 -3.8074 -0.0163 0.0129 -0.2596 -0.6148 0.0006 76 O23 2px 0.1118 0.0410 -0.0803 -0.0542 0.1734 0.0083 -0.0005 0.0225 0.0385 -0.0004 77 O23 2px -0.3990 0.1866 0.2571 0.1708 -0.9492 -0.0108 0.0092 -0.0515 -0.1987 0.0031 78 O23 2px 0.2776 0.2222 0.2310 0.0231 -0.4236 0.0233 0.0238 0.0599 -0.0662 0.0170 79 O23 2py 0.1799 0.0696 0.1451 -0.0955 0.3017 -0.0191 -0.0008 0.0398 0.0668 -0.0061 80 O23 2py -0.7108 0.3299 -0.5403 0.3007 -1.6481 0.0493 0.0156 -0.1589 -0.3450 0.0189 81 O23 2py -0.0389 0.3950 0.2751 0.0526 -0.6974 0.0181 0.0393 -0.0195 -0.1120 0.0291 82 O23 2pz 0.1057 0.0787 0.0327 0.1125 0.0228 -0.0101 -0.0055 -0.0292 -0.0501 0.0086 83 O23 2pz -0.3598 -0.3011 -0.1563 -0.9727 -0.1998 0.0201 0.0679 0.1110 0.1175 -0.0658 84 O23 2pz 0.0608 0.2922 -0.0020 1.5288 0.5172 -0.0111 -0.0381 0.0060 -0.0219 -0.0144 85 O23 3d2- 0.3027 -0.6190 -0.2153 0.1603 -0.4097 -0.0042 0.0044 -0.0082 -0.0430 0.0014 86 O23 3d1- -0.4659 -0.2511 -0.1172 -0.4139 -0.0555 -0.0020 0.0255 0.0401 0.0321 -0.0233 87 O23 3d0 -0.4392 0.3117 0.0354 -0.0511 0.3475 -0.0021 -0.0071 -0.0162 0.0234 0.0006 88 O23 3d1+ -0.2090 -0.1454 -0.0399 -0.2365 -0.0302 0.0079 0.0147 0.0138 0.0183 -0.0150 89 O23 3d2+ -0.2217 0.3523 0.6667 -0.0937 0.2374 -0.0060 -0.0027 0.0298 0.0250 -0.0036 90 N12 1s 0.0034 0.0002 0.0069 -0.0044 -0.0059 0.0060 0.0288 -0.0069 -0.0502 -0.0317 91 N12 2px 0.0312 0.0062 0.0121 -0.0053 0.0045 0.0005 0.0034 -0.0024 -0.0059 -0.0029 92 N12 2px -0.0113 -0.0755 0.2244 0.1216 0.1014 -0.0027 -0.0024 0.0082 0.0222 -0.0005 93 N12 2py 0.0396 0.0107 0.0301 -0.0096 0.0078 0.0005 0.0060 0.0018 -0.0100 -0.0067 94 N12 2py 0.0627 -0.1258 -0.0968 0.2151 0.1744 0.0003 -0.0048 0.0113 0.0366 0.0056 95 N12 2pz 0.0335 -0.0059 0.0225 0.0086 0.0242 0.0013 0.0035 0.0011 -0.0052 -0.0024 96 N12 2pz 0.0071 0.0914 -0.0805 0.1212 0.1620 -0.0017 -0.0133 0.0067 -0.0061 -0.0109 97 N3 1s -0.0029 0.0004 -0.0064 -0.0021 -0.0029 -0.0058 0.0141 0.0089 -0.0249 -0.0247 98 N3 2px 0.0524 -0.0066 0.0348 0.0038 -0.0067 0.0003 -0.0025 0.0008 0.0043 0.0027 99 N3 2px 0.0452 0.0736 0.0319 -0.1221 -0.1005 -0.0002 0.0023 0.0143 -0.0218 -0.0030 100 N3 2pz -0.0269 -0.0026 -0.0221 0.0023 0.0093 -0.0016 0.0027 -0.0004 -0.0040 -0.0032 101 N3 2pz -0.0040 0.0454 0.0800 0.0646 0.0865 0.0018 -0.0073 -0.0072 -0.0032 -0.0042 102 N45 1s -0.0002 -0.0045 0.0058 0.0137 -0.0045 0.0013 -0.0263 0.0313 -0.0236 0.0851 103 N45 2px -0.0004 -0.0001 -0.0011 0.0091 0.0040 0.0030 -0.0036 0.0086 -0.0007 0.0064 104 N45 2px -0.0832 -0.1121 0.1723 -0.1265 0.0274 -0.0027 0.0020 0.0130 0.0040 -0.0041 105 N45 2py -0.0046 -0.0010 0.0220 0.0158 0.0076 -0.0024 -0.0070 0.0070 -0.0015 0.0112 106 N45 2py 0.0534 -0.1929 -0.0652 -0.2260 0.0344 0.0051 0.0122 -0.0223 0.0093 -0.0064 107 N45 2pz 0.0040 0.0226 -0.0178 0.0019 -0.0082 -0.0027 0.0029 -0.0062 -0.0061 -0.0076 108 N45 2pz -0.0022 -0.0188 0.0610 0.1828 -0.1046 0.0053 0.0135 0.0350 -0.0085 0.0117 109 N6 1s 0.0006 -0.0015 -0.0060 0.0076 -0.0028 -0.0011 -0.0199 -0.0170 -0.0058 0.0404 110 N6 2px -0.0051 0.0004 0.0184 -0.0085 -0.0037 -0.0010 0.0044 0.0096 0.0006 -0.0063 111 N6 2px 0.0009 0.1077 0.0304 0.1242 -0.0255 0.0008 -0.0058 -0.0102 -0.0048 0.0031 112 N6 2pz -0.0050 0.0108 0.0186 0.0003 -0.0041 0.0024 0.0019 0.0055 -0.0032 -0.0037 113 N6 2pz 0.0025 -0.0085 -0.0653 0.0960 -0.0502 -0.0050 0.0057 -0.0323 -0.0050 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2278 5.2884 5.2904 5.4500 5.5452 5.5751 5.6779 40.0945 40.1196 40.4638 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0032 -0.0141 -0.0432 -0.0094 -0.0159 -0.0011 -0.0006 0.0000 -0.0007 0.0001 2 FE1 1s -0.0160 -0.0727 -0.2237 -0.0405 -0.0922 -0.0063 -0.0036 0.0000 0.0003 -0.0004 3 FE1 1s 0.0215 0.1110 0.3432 0.0317 0.1736 0.0118 0.0079 0.0000 0.0055 0.0007 4 FE1 1s -0.0320 -0.1985 -0.6261 -0.0056 -0.6170 -0.0446 -0.0346 -0.0001 -0.1199 -0.0010 5 FE1 1s -0.0463 0.1007 0.3519 0.5429 1.1774 0.1029 0.0796 -0.0005 -0.6336 -0.0076 6 FE1 1s -0.0070 0.0052 0.0192 0.0168 0.0312 0.0028 0.0024 -0.0001 -0.0796 -0.0006 7 FE1 2px -0.0001 -0.0017 0.0005 0.0000 0.0001 0.0011 -0.0031 0.0460 0.0001 1.2427 8 FE1 2px -0.0016 -0.0162 0.0050 -0.0004 0.0007 0.0102 -0.0304 0.0273 0.0001 0.7957 9 FE1 2px 0.0084 0.0098 -0.0031 0.0006 -0.0004 -0.0228 0.0438 -0.0081 0.0000 -0.4212 10 FE1 2px 0.0118 0.2902 -0.0949 0.0023 -0.0158 0.3148 -0.0411 -0.1261 0.0001 0.2341 11 FE1 2px -0.0009 0.0143 -0.0039 0.0032 -0.0218 0.1535 0.1580 -0.0354 0.0001 0.0609 12 FE1 2pz 0.0001 -0.0005 -0.0012 -0.0026 0.0110 0.0007 0.0007 0.0001 0.0834 0.0181 13 FE1 2pz 0.0009 -0.0056 -0.0139 -0.0240 0.1042 0.0068 0.0067 0.0001 0.0505 0.0116 14 FE1 2pz -0.0030 0.0011 -0.0043 0.0440 -0.1957 -0.0127 -0.0122 0.0000 -0.0252 -0.0063 15 FE1 2pz 0.0365 0.1124 0.3763 -0.0091 0.9417 0.0617 0.0541 0.0002 0.2164 0.0050 16 FE1 2pz 0.0199 -0.0158 -0.0629 -0.0882 -0.2577 -0.0217 -0.0174 0.0002 0.2187 0.0020 17 FE1 3d0 0.0014 0.0008 0.0029 0.0048 0.0211 0.0014 0.0014 0.0000 0.0005 0.0001 18 FE1 3d0 -0.0058 -0.0002 -0.0026 -0.0425 -0.0872 -0.0053 -0.0050 0.0000 -0.0241 -0.0002 19 FE1 3d0 -0.0146 -0.0526 -0.1790 -0.1223 -0.4367 -0.0340 -0.0307 0.0000 -0.0125 -0.0018 20 FE1 3d1+ 0.0035 0.0236 -0.0080 0.0002 0.0005 0.0048 -0.0101 -0.0033 0.0000 -0.0015 21 FE1 3d1+ -0.0162 -0.1343 0.0451 -0.0005 -0.0049 -0.0263 0.0894 0.0249 0.0000 0.0158 22 FE1 3d1+ -0.0139 -0.1043 0.0290 -0.0024 0.0468 -0.2869 -0.4355 0.0547 0.0000 -0.0881 23 FE1 3d2+ 0.0014 -0.0141 0.0049 0.0001 -0.0001 -0.0058 0.0063 0.0004 0.0000 0.0013 24 FE1 3d2+ -0.0002 0.0837 -0.0282 -0.0006 0.0022 0.0298 -0.0597 -0.0073 0.0000 -0.0110 25 FE1 3d2+ -0.0190 0.0327 -0.0100 0.0058 -0.0130 -0.0899 0.3495 -0.0245 0.0001 0.0608 26 FE1 4f0 0.1190 -0.2097 -0.6473 0.1603 0.0101 0.0020 0.0089 0.0000 0.0019 0.0000 27 FE1 4f1+ 0.8739 0.4319 -0.1430 -0.0012 0.0056 0.0273 0.0020 -0.0017 0.0000 -0.0004 28 FE1 4f2+ 0.4540 -0.8400 0.2740 0.0025 -0.0073 -0.0220 -0.0290 0.0014 0.0000 0.0005 29 FE1 4f3+ -0.1207 -0.2164 -0.6581 0.0772 -0.0650 -0.0043 -0.0024 0.0000 0.0003 0.0000 30 FE2 1s 0.0033 -0.0099 -0.0300 0.0116 0.0144 0.0014 0.0010 0.0000 -0.0031 0.0000 31 FE2 1s 0.0165 -0.0506 -0.1535 0.0707 0.0756 0.0072 0.0052 0.0000 0.0280 0.0000 32 FE2 1s -0.0224 0.0734 0.2227 -0.1417 -0.1148 -0.0103 -0.0076 0.0000 -0.0552 -0.0001 33 FE2 1s 0.0486 -0.0839 -0.2480 0.4629 0.4116 0.0336 0.0247 0.0001 0.0919 0.0019 34 FE2 1s 0.0418 -0.0783 -0.2831 -0.6098 -1.1464 -0.1009 -0.0771 0.0006 0.7213 0.0061 35 FE2 1s 0.0060 -0.0004 -0.0044 -0.0119 -0.0363 -0.0040 -0.0028 0.0000 0.0584 0.0010 36 FE2 2px -0.0011 -0.0025 0.0008 0.0000 0.0000 0.0022 -0.0020 1.2426 -0.0009 -0.0470 37 FE2 2px -0.0109 -0.0244 0.0078 -0.0002 -0.0005 0.0217 -0.0199 0.7953 -0.0006 -0.0322 38 FE2 2px 0.0150 0.0352 -0.0111 0.0003 0.0000 -0.0277 0.0360 -0.4199 0.0003 0.0232 39 FE2 2px 0.0216 -0.0129 0.0014 -0.0044 0.0227 -0.0953 -0.2724 0.2364 -0.0002 -0.1328 40 FE2 2px -0.0076 0.0081 -0.0038 -0.0008 0.0185 -0.2178 -0.0749 0.0604 0.0000 -0.0398 41 FE2 2pz 0.0001 -0.0001 -0.0004 0.0103 0.0030 0.0001 0.0001 0.0009 1.2415 -0.0014 42 FE2 2pz 0.0009 -0.0012 -0.0036 0.0991 0.0286 0.0008 0.0007 0.0006 0.7985 -0.0009 43 FE2 2pz -0.0028 0.0088 0.0265 -0.1898 -0.0563 -0.0017 -0.0017 -0.0003 -0.4319 0.0005 44 FE2 2pz 0.0380 -0.0449 -0.1268 0.7513 0.4993 0.0250 0.0254 0.0003 0.3907 0.0025 45 FE2 2pz 0.0145 -0.0179 -0.0651 -0.1656 -0.2569 -0.0212 -0.0174 0.0001 0.1974 0.0025 46 FE2 3d0 -0.0026 0.0044 0.0132 -0.0175 -0.0151 -0.0006 -0.0009 0.0000 -0.0045 0.0000 47 FE2 3d0 0.0100 -0.0092 -0.0265 0.0618 0.0862 0.0040 0.0050 0.0000 0.0195 0.0003 48 FE2 3d0 0.0067 -0.0212 -0.0523 0.2498 0.3344 0.0346 0.0208 0.0002 0.1083 0.0003 49 FE2 3d1+ -0.0003 -0.0065 0.0021 -0.0001 -0.0001 -0.0066 0.0067 0.0009 0.0000 0.0032 50 FE2 3d1+ 0.0157 0.0495 -0.0161 0.0009 -0.0008 0.0696 -0.0490 -0.0113 0.0000 -0.0232 51 FE2 3d1+ 0.0033 -0.0138 0.0017 0.0011 0.0407 -0.5318 -0.1010 0.0921 0.0000 -0.0624 52 FE2 3d2+ -0.0013 -0.0034 0.0012 -0.0004 -0.0002 -0.0032 0.0069 0.0008 0.0000 0.0003 53 FE2 3d2+ 0.0104 0.0283 -0.0096 0.0020 0.0004 0.0412 -0.0453 -0.0074 0.0000 -0.0056 54 FE2 3d2+ 0.0024 -0.0194 0.0083 -0.0090 0.0026 -0.2575 0.2178 0.0557 -0.0002 -0.0201 55 FE2 4f0 0.0030 0.0247 0.0798 -0.0220 0.0551 0.0105 0.0014 0.0000 0.0008 0.0000 56 FE2 4f1+ 0.0212 0.0562 -0.0178 0.0038 0.0033 -0.0140 -0.0098 -0.0002 0.0000 -0.0018 57 FE2 4f2+ 0.0226 0.0628 -0.0191 0.0058 0.0036 -0.0217 0.0001 -0.0001 0.0000 -0.0013 58 FE2 4f3+ 0.0026 -0.0228 -0.0706 0.0486 -0.0059 -0.0004 -0.0002 0.0000 0.0008 0.0000 59 H1 1s -0.0054 -0.0022 0.0081 -0.0031 0.0052 -0.0263 0.0402 0.0144 0.0030 0.0146 60 H1 1s -0.0407 -0.0283 0.0945 -0.1458 0.0701 -0.0116 0.0193 0.0330 -0.0130 0.0311 61 H23 1s 0.0066 0.0084 0.0112 -0.0050 0.0125 0.0266 -0.0387 -0.0144 0.0060 -0.0147 62 H23 1s 0.0335 0.1001 0.1383 -0.2930 0.1437 0.0271 -0.0040 -0.0331 -0.0260 -0.0306 63 O1 1s -0.0120 -0.1215 0.2470 -0.0820 0.0320 0.0447 -0.0653 0.0000 -0.0036 0.0029 64 O1 1s -0.0137 -0.2149 0.4929 -0.1891 0.0930 0.1400 -0.2090 -0.0398 -0.0316 -0.0389 65 O1 2px -0.0175 -0.0345 0.0639 -0.0342 0.0160 -0.0124 0.0199 0.0168 0.0040 0.0175 66 O1 2px 0.0559 0.1180 -0.3106 0.1929 -0.1039 0.0632 -0.1069 -0.0544 0.0116 -0.0581 67 O1 2px 0.0250 -0.0438 -0.0636 0.1461 -0.0706 0.1309 -0.2047 -0.0457 0.0216 -0.0437 68 O1 2pz -0.0131 0.0155 -0.0286 -0.0009 -0.0010 0.0113 0.0059 0.0002 0.0043 -0.0016 69 O1 2pz 0.0331 -0.0820 0.1009 0.0401 0.0694 -0.0614 -0.0265 0.0307 0.0066 -0.0228 70 O1 2pz -0.0034 -0.0337 -0.0979 -0.2136 -0.4036 -0.1005 -0.0525 0.0908 0.0523 -0.0918 71 O1 3d0 0.0036 -0.0166 -0.0052 0.0154 -0.0131 -0.0101 0.0128 0.0021 0.0044 0.0028 72 O1 3d1+ -0.0058 0.0375 -0.0373 -0.0114 -0.0189 0.0010 -0.0034 0.0003 -0.0007 -0.0053 73 O1 3d2+ -0.0034 -0.0235 0.0424 -0.0146 0.0065 -0.0055 0.0089 0.0038 0.0004 0.0056 74 O23 1s 0.0144 0.3044 0.3158 -0.1617 0.0647 -0.0356 0.0672 0.0000 -0.0071 -0.0030 75 O23 1s 0.0213 0.5872 0.6552 -0.3733 0.1797 -0.1165 0.2181 0.0398 -0.0632 0.0400 76 O23 2px 0.0056 -0.0422 -0.0386 0.0341 -0.0168 0.0016 -0.0126 0.0091 -0.0040 0.0086 77 O23 2px -0.0069 0.1454 0.2230 -0.1921 0.1077 0.0166 0.0145 -0.0350 -0.0116 -0.0346 78 O23 2px 0.0056 -0.0515 0.0966 -0.1499 0.0748 -0.0653 0.1418 -0.0593 -0.0216 -0.0474 79 O23 2py -0.0233 -0.0684 -0.0685 0.0583 -0.0304 -0.0195 0.0268 0.0142 -0.0070 0.0156 80 O23 2py 0.0692 0.3249 0.3631 -0.3297 0.1904 0.0896 -0.1092 -0.0427 -0.0200 -0.0470 81 O23 2py 0.0147 0.0533 0.1149 -0.2558 0.1363 0.2039 -0.2973 -0.0187 -0.0374 -0.0220 82 O23 2pz 0.0108 -0.0366 -0.0352 -0.0020 0.0003 -0.0109 -0.0055 -0.0001 0.0086 0.0018 83 O23 2pz -0.0152 0.1469 0.1005 0.0820 0.1241 0.0718 0.0354 -0.0307 0.0133 0.0230 84 O23 2pz 0.0040 -0.0514 -0.2032 -0.4110 -0.8236 -0.0026 -0.0278 -0.0907 0.1051 0.0924 85 O23 3d2- -0.0038 0.0347 0.0486 -0.0253 0.0127 0.0049 -0.0043 -0.0056 0.0008 -0.0070 86 O23 3d1- 0.0055 0.0531 0.0257 0.0184 0.0340 0.0010 -0.0055 -0.0034 0.0012 -0.0012 87 O23 3d0 -0.0039 0.0075 -0.0241 0.0306 -0.0248 0.0071 -0.0152 -0.0021 0.0088 -0.0031 88 O23 3d1+ -0.0064 0.0264 0.0160 0.0114 0.0187 0.0073 0.0078 0.0066 0.0007 -0.0086 89 O23 3d2+ -0.0129 -0.0477 -0.0190 0.0143 -0.0073 -0.0061 0.0084 -0.0021 -0.0004 -0.0007 90 N12 1s 0.0154 0.0269 0.1133 0.3531 -1.1946 0.0838 0.7765 -0.0025 -0.0008 -0.0036 91 N12 2px 0.0023 -0.0057 0.0093 0.0225 -0.0590 -0.0028 0.0241 0.0022 0.0006 0.0028 92 N12 2px 0.0040 -0.0341 -0.0158 -0.0392 0.0266 0.0803 0.0386 -0.0117 0.0137 -0.0242 93 N12 2py -0.0013 -0.0021 0.0139 0.0390 -0.1045 0.0119 0.0657 -0.0008 0.0011 0.0058 94 N12 2py -0.0046 0.0070 -0.0523 -0.0659 0.0647 -0.0530 0.0063 0.0029 0.0237 0.0177 95 N12 2pz 0.0026 -0.0053 0.0014 0.0285 -0.0825 0.0112 0.0460 0.0005 0.0015 0.0046 96 N12 2pz -0.0019 0.0234 -0.0262 -0.0092 0.0319 0.0248 0.0410 -0.0111 -0.0056 0.0161 97 N3 1s -0.0022 0.0460 0.0337 0.1628 -0.5028 -0.1965 -0.8872 0.0025 -0.0004 0.0031 98 N3 2px -0.0020 -0.0105 0.0001 -0.0126 0.0248 0.0101 0.0362 0.0004 -0.0006 0.0062 99 N3 2px 0.0011 0.0155 0.0225 0.0397 -0.0355 -0.0100 0.0184 -0.0033 -0.0137 0.0031 100 N3 2pz -0.0018 0.0085 -0.0007 0.0205 -0.0568 -0.0272 -0.0908 -0.0005 0.0007 -0.0045 101 N3 2pz 0.0021 -0.0353 0.0008 -0.0032 0.0206 -0.0214 -0.0360 0.0111 -0.0028 -0.0157 102 N45 1s -0.0034 0.0701 0.1636 1.1135 0.4117 -0.8358 0.1784 -0.0035 0.0185 -0.0022 103 N45 2px -0.0006 0.0055 0.0108 0.0593 0.0162 -0.0264 0.0096 0.0029 -0.0057 0.0018 104 N45 2px -0.0047 -0.0189 -0.0162 -0.0535 0.0234 -0.0715 -0.0598 -0.0261 -0.0110 -0.0111 105 N45 2py -0.0015 0.0048 0.0203 0.1039 0.0307 -0.0758 0.0103 0.0055 -0.0099 -0.0011 106 N45 2py 0.0042 -0.0180 -0.0309 -0.1029 0.0180 0.0423 0.0580 0.0165 -0.0193 0.0037 107 N45 2pz 0.0001 -0.0028 -0.0120 -0.0766 -0.0258 0.0530 -0.0047 -0.0044 0.0062 -0.0002 108 N45 2pz -0.0023 0.0015 -0.0066 0.0189 0.0075 0.0488 0.0082 -0.0164 0.0169 0.0119 109 N6 1s -0.0194 0.0097 0.0901 0.5657 0.1395 0.8558 -0.1625 0.0035 0.0092 0.0022 110 N6 2px 0.0018 -0.0042 -0.0113 -0.0598 -0.0109 -0.0789 0.0128 0.0062 0.0057 -0.0001 111 N6 2px -0.0012 -0.0049 0.0230 0.0521 -0.0150 -0.0161 0.0153 0.0012 0.0111 -0.0020 112 N6 2pz 0.0019 -0.0027 -0.0057 -0.0393 -0.0082 -0.0546 0.0040 0.0044 0.0031 0.0002 113 N6 2pz -0.0011 -0.0053 -0.0020 0.0115 0.0090 -0.0425 -0.0075 0.0166 0.0085 -0.0121 Orbital 111 112 113 Energy 40.5057 56.1493 56.5498 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2877 -1.6739 2 FE1 1s -0.0259 0.2638 -1.6367 3 FE1 1s 0.0492 -0.1342 0.9799 4 FE1 1s -0.0777 0.0263 -0.8421 5 FE1 1s -0.4900 0.1836 0.4847 6 FE1 1s -0.0398 -0.0077 -0.0205 7 FE1 2px -0.0181 0.0000 0.0000 8 FE1 2px -0.0116 0.0000 0.0000 9 FE1 2px 0.0061 0.0000 0.0000 10 FE1 2px -0.0034 0.0000 0.0000 11 FE1 2px -0.0009 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0029 0.0111 13 FE1 2pz 0.7972 -0.0045 0.0199 14 FE1 2pz -0.4283 0.0056 -0.0452 15 FE1 2pz 0.3452 0.1170 0.4129 16 FE1 2pz 0.1336 -0.0286 -0.0364 17 FE1 3d0 0.0037 0.0039 0.0084 18 FE1 3d0 -0.0132 -0.0343 -0.0401 19 FE1 3d0 -0.1305 -0.0543 -0.2261 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0013 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0009 0.0000 0.0000 26 FE1 4f0 0.0012 0.0036 -0.0005 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0031 30 FE2 1s 0.0009 1.6722 0.2969 31 FE2 1s -0.0003 1.6278 0.3066 32 FE2 1s -0.0064 -0.9607 -0.2061 33 FE2 1s 0.1335 0.7463 0.2841 34 FE2 1s 0.3900 -0.4055 -0.3228 35 FE2 1s 0.0635 0.0139 0.0149 36 FE2 2px 0.0006 0.0000 0.0000 37 FE2 2px 0.0004 0.0000 0.0000 38 FE2 2px -0.0003 0.0000 0.0000 39 FE2 2px 0.0019 0.0000 0.0000 40 FE2 2px 0.0006 0.0000 0.0000 41 FE2 2pz -0.0849 0.0123 0.0000 42 FE2 2pz -0.0576 0.0217 0.0007 43 FE2 2pz 0.0323 -0.0461 -0.0069 44 FE2 2pz 0.1751 0.3101 0.2518 45 FE2 2pz 0.1633 -0.0372 -0.0429 46 FE2 3d0 0.0003 -0.0070 -0.0073 47 FE2 3d0 0.0193 0.0285 0.0505 48 FE2 3d0 0.0385 0.1858 0.1317 49 FE2 3d1+ 0.0000 0.0000 0.0000 50 FE2 3d1+ 0.0003 0.0000 0.0000 51 FE2 3d1+ 0.0009 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0011 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0026 0.0000 59 H1 1s -0.0043 -0.0013 0.0019 60 H1 1s 0.0096 -0.0609 0.0416 61 H23 1s -0.0079 -0.0025 0.0037 62 H23 1s 0.0205 -0.1219 0.0833 63 O1 1s -0.0025 -0.0340 0.0228 64 O1 1s 0.0255 -0.0970 0.0751 65 O1 2px -0.0073 -0.0089 0.0055 66 O1 2px -0.0004 0.0865 -0.0658 67 O1 2px -0.0199 0.0915 -0.0651 68 O1 2pz 0.0037 -0.0042 -0.0046 69 O1 2pz 0.0029 0.0465 0.0632 70 O1 2pz 0.0048 -0.1021 -0.1432 71 O1 3d0 -0.0056 0.0009 -0.0028 72 O1 3d1+ 0.0021 -0.0106 -0.0132 73 O1 3d2+ -0.0028 -0.0055 0.0036 74 O23 1s -0.0048 -0.0679 0.0456 75 O23 1s 0.0494 -0.1939 0.1502 76 O23 2px 0.0069 0.0089 -0.0055 77 O23 2px 0.0018 -0.0865 0.0658 78 O23 2px 0.0212 -0.0914 0.0652 79 O23 2py 0.0120 0.0153 -0.0095 80 O23 2py 0.0029 -0.1498 0.1140 81 O23 2py 0.0359 -0.1584 0.1127 82 O23 2pz 0.0073 -0.0084 -0.0091 83 O23 2pz 0.0047 0.0930 0.1264 84 O23 2pz 0.0056 -0.2045 -0.2867 85 O23 3d2- -0.0045 -0.0096 0.0062 86 O23 3d1- -0.0035 0.0184 0.0228 87 O23 3d0 -0.0111 0.0019 -0.0056 88 O23 3d1+ -0.0019 0.0106 0.0132 89 O23 3d2+ 0.0027 0.0055 -0.0036 90 N12 1s -0.0188 -0.0040 -0.0023 91 N12 2px 0.0058 0.0011 -0.0006 92 N12 2px 0.0041 0.0037 -0.0394 93 N12 2py 0.0100 0.0019 -0.0011 94 N12 2py 0.0062 0.0063 -0.0683 95 N12 2pz 0.0060 0.0020 -0.0029 96 N12 2pz 0.0195 -0.0086 -0.0302 97 N3 1s -0.0095 -0.0020 -0.0011 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0038 -0.0037 0.0395 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0101 -0.0043 -0.0152 102 N45 1s -0.0004 0.0010 0.0056 103 N45 2px -0.0003 0.0009 -0.0009 104 N45 2px -0.0053 0.0390 0.0116 105 N45 2py -0.0004 0.0015 -0.0016 106 N45 2py -0.0095 0.0676 0.0202 107 N45 2pz 0.0008 -0.0030 0.0012 108 N45 2pz -0.0042 -0.0242 -0.0175 109 N6 1s -0.0002 0.0005 0.0028 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0055 -0.0390 -0.0116 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0018 -0.0121 -0.0088 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2700 -2.9709 -1.5343 -0.9114 -0.8418 -0.7850 -0.7719 -0.7316 -0.7148 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 0.0026 0.0053 -0.0002 0.0011 2 FE1 2py -0.0006 0.7331 -0.0340 0.0438 -0.0116 0.0686 0.0187 0.0379 -0.0016 0.0082 3 FE1 2py 0.0000 0.3968 -0.0121 0.0191 -0.0107 0.0320 0.0163 0.0476 -0.0018 -0.0055 4 FE1 2py -0.0044 0.0062 0.0162 -0.0072 0.0469 -0.0883 0.0262 -0.0017 0.0027 0.0053 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0364 -0.0502 -0.1182 -0.2398 0.0086 0.0389 6 FE1 3d2- 0.0002 0.0006 -0.0095 0.0160 0.0046 0.0329 -0.0527 -0.0186 -0.0015 -0.3980 7 FE1 3d2- 0.0000 0.0007 -0.0066 0.0038 0.0029 0.0150 -0.0481 -0.0305 -0.0004 -0.1184 8 FE1 3d2- 0.0038 -0.0005 -0.0055 0.0319 0.0716 0.0033 0.0188 -0.0855 0.0043 0.0614 9 FE1 3d1- -0.0002 0.0001 -0.0140 0.0438 -0.0062 0.0310 -0.0186 -0.0499 0.0016 -0.5056 10 FE1 3d1- 0.0011 0.0010 -0.0109 0.0202 -0.0058 0.0149 -0.0228 -0.0672 0.0022 -0.1572 11 FE1 3d1- -0.0007 0.0002 0.0043 -0.0102 -0.0521 0.0055 -0.1328 -0.2086 0.0047 0.0444 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0004 0.0017 0.0001 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0001 0.0002 -0.0002 0.0000 0.0000 0.0000 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 0.0011 0.0006 0.0002 0.0013 16 FE2 2py -0.7497 -0.0010 -0.0310 0.0446 -0.0684 -0.0595 0.0083 0.0043 0.0013 0.0096 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0095 -0.0469 -0.0172 -0.0044 0.0090 0.0006 -0.0071 18 FE2 2py 0.0045 0.0002 0.0319 -0.0645 0.0593 0.1238 -0.0620 -0.0589 -0.0104 0.0004 19 FE2 2py 0.0005 0.0001 -0.0011 0.0143 0.2604 0.0341 0.1057 0.0088 0.0001 0.0358 20 FE2 3d2- -0.0009 -0.0002 -0.0128 0.0374 0.0636 -0.0761 -0.0204 0.0339 -0.0025 -0.3371 21 FE2 3d2- 0.0000 -0.0002 -0.0103 0.0216 0.0617 -0.0446 -0.0077 0.0255 -0.0013 -0.0682 22 FE2 3d2- -0.0045 -0.0008 -0.0017 0.0193 0.0722 -0.0356 -0.0462 -0.0868 -0.0017 0.0528 23 FE2 3d1- 0.0030 -0.0001 0.0205 -0.0894 -0.0717 0.0570 -0.0532 0.0077 -0.0033 0.5392 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0525 -0.0825 0.0273 -0.0456 0.0065 -0.0019 0.1102 25 FE2 3d1- 0.0005 -0.0003 0.0067 -0.0486 -0.1847 0.0200 -0.1383 -0.0590 -0.0108 -0.0484 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0017 -0.0017 0.0011 -0.0001 0.0007 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 0.0003 0.0001 0.0000 -0.0006 29 H23 1s -0.0005 0.0001 -0.1615 -0.3180 0.0306 -0.0140 0.0649 -0.0395 0.0030 -0.0560 30 H23 1s -0.0033 0.0008 -0.0177 -0.1352 -0.1294 0.0089 0.0533 0.1185 -0.0083 -0.1045 31 O1 2py -0.0005 0.0007 0.0038 -0.0671 0.1157 -0.0676 -0.4089 0.2204 0.3332 0.0013 32 O1 2py -0.0010 0.0012 0.0010 -0.0509 0.0859 -0.0562 -0.3347 0.1987 0.2826 -0.0027 33 O1 2py -0.0007 -0.0003 0.0007 -0.0167 -0.1136 0.0031 -0.0509 0.1766 0.0763 -0.0590 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 -0.0016 0.0012 0.0035 0.0002 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 0.0014 -0.0015 -0.0016 -0.0003 36 O23 1s -0.0031 0.0065 0.6238 -0.0932 -0.0212 -0.0211 0.0520 0.0067 0.0038 -0.1039 37 O23 1s 0.0087 -0.0075 -0.7408 0.1477 -0.0660 0.0474 -0.1189 0.1285 -0.0159 0.1598 38 O23 2px 0.0026 -0.0034 0.0211 0.3980 -0.1214 0.0845 0.2493 -0.1150 0.6352 0.0659 39 O23 2px 0.0010 -0.0027 0.0028 0.3277 -0.1178 0.0743 0.2020 -0.0841 0.5314 0.0758 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0061 0.0436 -0.0522 0.1434 0.0453 41 O23 2py 0.0033 -0.0046 0.0453 0.5599 0.0165 -0.0057 -0.3097 0.1379 -0.3747 0.1170 42 O23 2py 0.0004 -0.0021 0.0106 0.4688 -0.0420 -0.0003 -0.2521 0.1632 -0.3192 0.1261 43 O23 2py -0.0044 -0.0010 0.0211 0.0834 -0.2253 0.0183 -0.0133 0.2432 -0.0973 -0.0404 44 O23 2pz -0.0040 -0.0053 0.0054 -0.0509 -0.0269 0.7732 -0.1765 -0.0862 -0.0086 -0.0289 45 O23 2pz -0.0063 -0.0049 0.0079 -0.0320 0.0231 0.6402 -0.1043 -0.0396 -0.0048 -0.0118 46 O23 2pz -0.0082 0.0011 0.0024 -0.0199 -0.2066 0.0594 -0.2445 -0.2014 0.0022 0.0103 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0009 -0.0006 0.0014 -0.0003 -0.0042 -0.0044 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0045 0.0010 0.0048 0.0027 0.0020 -0.0023 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0027 -0.0048 -0.0037 0.0045 -0.0005 0.0031 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 0.0007 0.0031 -0.0034 -0.0010 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0008 0.0003 -0.0023 0.0010 -0.0059 0.0029 52 N12 1s -0.0001 0.0020 -0.0004 0.0020 0.0043 -0.0212 -0.0540 -0.1274 0.0044 0.0136 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0140 0.0568 0.1337 0.3203 -0.0089 -0.0427 54 N12 2px -0.0015 -0.0011 0.0030 -0.0123 -0.0243 0.0523 0.1291 0.3257 -0.0157 -0.0758 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0240 0.0905 0.2314 0.5463 -0.0203 -0.0734 56 N12 2py -0.0005 -0.0036 -0.0042 -0.0041 -0.0285 0.1229 0.2915 0.6854 -0.0218 -0.1409 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0217 0.0808 0.1959 0.4528 -0.0156 -0.0607 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0046 0.0745 0.2404 0.5411 -0.0181 -0.1086 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 -0.0001 -0.0036 0.0015 0.0003 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0088 0.0179 0.0332 0.0611 -0.0041 -0.0050 61 N45 1s -0.0020 0.0000 -0.0008 0.0164 0.1318 0.0081 0.0369 -0.0101 0.0016 0.0188 62 N45 2px 0.0012 0.0000 0.0005 -0.0391 -0.3303 -0.0262 -0.0895 0.0283 -0.0013 -0.0545 63 N45 2px 0.0034 0.0004 0.0013 -0.0369 -0.3259 -0.0103 -0.0655 0.0453 -0.0001 -0.0721 64 N45 2py 0.0020 0.0000 0.0015 -0.0681 -0.5662 -0.0360 -0.1528 0.0455 -0.0083 -0.0938 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0753 -0.7238 -0.0586 -0.1930 0.0572 -0.0110 -0.1422 66 N45 2pz -0.0019 0.0000 -0.0007 0.0536 0.4647 0.0338 0.1186 -0.0357 0.0050 0.0762 67 N45 2pz -0.0011 0.0001 -0.0042 0.0673 0.4971 0.0215 0.1837 -0.0212 0.0119 0.1045 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 0.0013 -0.0015 0.0015 0.0005 69 N6 2py -0.0008 -0.0005 -0.0030 -0.0041 -0.0690 -0.0202 -0.0369 -0.0102 -0.0008 -0.0075 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1630 -0.1320 -0.0825 -0.0565 -0.0297 -0.0221 -0.0148 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0007 -0.0013 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 -0.0004 2 FE1 2py -0.0017 0.0052 -0.0097 -0.0137 0.0122 -0.0178 -0.0046 0.0082 0.0005 -0.0032 3 FE1 2py -0.0020 0.0006 0.0026 0.0079 -0.0005 -0.0154 0.0003 0.0125 0.0026 0.0034 4 FE1 2py -0.0040 -0.0042 0.0524 -0.2860 0.0836 0.5082 0.2292 -0.2290 -0.0363 -0.1788 5 FE1 2py 0.0054 0.0067 -0.0461 0.1672 -2.2978 -0.2254 -1.1972 -0.3703 -0.0729 -0.4181 6 FE1 3d2- 0.3946 0.5247 0.4367 0.0148 0.0016 0.0138 0.0191 0.0002 -0.0044 0.0484 7 FE1 3d2- 0.1244 0.1625 0.1244 0.0146 -0.0116 -0.0235 -0.0142 -0.0164 -0.0034 0.0279 8 FE1 3d2- 0.0067 0.0080 -0.0063 -0.0648 0.2714 0.4599 0.3596 0.4959 0.0309 0.0835 9 FE1 3d1- -0.4287 -0.3881 0.4376 0.0056 0.0212 0.0214 0.0295 0.0108 0.0030 -0.0464 10 FE1 3d1- -0.1406 -0.1266 0.1324 0.0179 -0.0022 -0.0102 0.0010 0.0072 0.0036 -0.0323 11 FE1 3d1- 0.0175 0.0036 -0.1091 0.0667 0.3068 -0.2390 0.0350 -0.1161 -0.0157 0.0796 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0002 -0.0001 -0.0006 13 FE1 4f2- 0.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 -0.0019 14 FE1 4f1- 0.0001 0.0002 -0.0004 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 0.0005 15 FE2 2py 0.0000 0.0009 0.0016 -0.0038 -0.0004 -0.0018 -0.0020 0.0046 0.0008 -0.0035 16 FE2 2py -0.0001 0.0066 0.0116 -0.0279 -0.0031 -0.0133 -0.0145 0.0341 0.0055 -0.0256 17 FE2 2py 0.0020 0.0004 -0.0050 0.0062 -0.0106 -0.0030 -0.0037 0.0036 0.0039 -0.0211 18 FE2 2py 0.0027 -0.0147 -0.0577 -0.2096 0.2426 0.3425 0.3320 -0.0411 -0.0435 0.3873 19 FE2 2py -0.0027 -0.0004 0.0518 1.5876 1.3861 -1.0537 -0.0321 1.6052 0.0779 0.6164 20 FE2 3d2- -0.5167 0.5022 -0.4428 0.0080 0.0007 0.0501 -0.0280 -0.0215 0.0010 -0.0102 21 FE2 3d2- -0.1189 0.1133 -0.0859 0.0118 0.0165 -0.0100 -0.0060 -0.0034 0.0034 0.0095 22 FE2 3d2- 0.0138 -0.0067 0.0013 -0.1134 -0.2863 0.2099 0.0522 0.1273 -0.0636 -0.1717 23 FE2 3d1- -0.4425 0.3293 0.4877 0.0219 0.0238 -0.0039 -0.0323 -0.0215 -0.0018 0.0056 24 FE2 3d1- -0.1001 0.0740 0.0961 -0.0220 0.0085 0.0453 -0.0022 -0.0124 0.0016 -0.0049 25 FE2 3d1- 0.0216 -0.0162 -0.1146 0.2619 0.1525 -0.1793 0.0560 0.2649 -0.0464 0.0886 26 FE2 4f3- 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0006 -0.0006 0.0006 0.0005 0.0005 0.0010 -0.0007 -0.0025 -0.0005 0.0007 28 FE2 4f1- 0.0006 -0.0001 -0.0003 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 -0.0006 29 H23 1s -0.0034 -0.0148 -0.0022 0.0007 0.0101 -0.0520 -0.0741 -0.0323 -0.0059 0.0420 30 H23 1s -0.0056 -0.0146 -0.0010 -0.2411 0.0391 0.6641 0.5933 -0.2057 0.0168 -0.1685 31 O1 2py 0.0118 -0.0790 -0.0005 -0.0467 0.0336 0.0712 -0.0236 0.0737 -0.0463 0.0397 32 O1 2py 0.0075 -0.0779 0.0014 -0.0064 0.0232 0.0948 -0.0241 0.1376 -0.0844 0.0726 33 O1 2py -0.0078 -0.0152 -0.0001 -0.2997 0.1590 -0.2446 0.1082 -0.9721 0.3899 -0.2832 34 O1 3d2- -0.0008 -0.0015 0.0000 -0.0014 0.0006 -0.0026 -0.0021 -0.0010 0.0020 -0.0017 35 O1 3d1- 0.0009 0.0010 0.0003 -0.0003 -0.0015 0.0016 -0.0040 0.0004 -0.0020 -0.0056 36 O23 1s -0.0041 -0.0050 0.0032 -0.0516 0.0310 -0.0759 -0.0824 0.0223 -0.0019 0.0111 37 O23 1s 0.0107 -0.0046 -0.0253 0.3441 -0.1704 0.0120 0.0746 -0.0419 -0.0192 0.0117 38 O23 2px -0.0109 0.0798 0.0081 0.0085 -0.0019 -0.1326 -0.0592 -0.0903 -0.0752 0.0158 39 O23 2px -0.0048 0.0796 -0.0015 -0.0736 0.0325 -0.1085 -0.0588 -0.1695 -0.1520 0.0276 40 O23 2px 0.0117 0.0134 -0.0074 -0.2869 0.0068 1.5617 1.2457 0.4980 0.5619 -0.3035 41 O23 2py 0.0067 -0.0214 0.0134 -0.0904 0.0683 -0.0953 -0.1661 -0.0432 0.0286 0.0994 42 O23 2py 0.0085 -0.0199 0.0013 -0.1645 0.1062 -0.0271 -0.1933 -0.1084 0.0498 0.1671 43 O23 2py 0.0025 -0.0070 -0.0162 -0.9937 0.3284 2.3830 2.5976 -0.6168 -0.2117 -0.9433 44 O23 2pz -0.0246 0.0021 -0.1890 -0.0734 -0.0822 -0.0169 -0.0264 0.1076 0.0121 0.0340 45 O23 2pz -0.0242 0.0023 -0.1764 -0.1082 -0.0899 0.0013 -0.0412 0.1405 0.0260 0.0451 46 O23 2pz 0.0152 0.0002 -0.1417 -0.1097 -1.0097 0.0098 -0.3659 -1.0713 -0.1770 -1.0415 47 O23 3d2- -0.0009 -0.0020 0.0008 0.0038 -0.0022 0.0020 0.0034 -0.0035 -0.0014 -0.0019 48 O23 3d1- -0.0008 0.0004 0.0060 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 0.0010 49 O23 3d0 0.0014 0.0024 0.0013 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0005 -0.0047 50 O23 3d1+ -0.0015 -0.0010 0.0029 -0.0004 0.0002 -0.0012 0.0045 0.0009 -0.0047 0.0051 51 O23 3d2+ -0.0003 -0.0005 -0.0004 -0.0038 0.0020 -0.0039 -0.0041 0.0019 -0.0026 -0.0005 52 N12 1s 0.0025 0.0030 -0.0152 -0.0105 0.0133 -0.0070 0.0029 0.0002 -0.0004 -0.0094 53 N12 2px -0.0033 -0.0017 0.0451 -0.0010 0.0422 -0.0211 0.0182 -0.0338 0.0251 -0.1960 54 N12 2px -0.0153 -0.0131 0.0622 0.0059 0.1320 -0.1641 -0.0235 -0.2072 0.0268 -0.6194 55 N12 2py -0.0138 -0.0122 0.0781 0.0196 -0.0054 0.0349 0.0331 -0.0043 -0.0011 0.0214 56 N12 2py -0.0277 -0.0187 0.1462 -0.0426 0.2119 0.1597 0.1609 -0.0738 0.0161 0.0169 57 N12 2pz -0.0149 -0.0126 0.0628 -0.0041 0.0259 0.0381 0.0284 0.0394 -0.0167 0.1832 58 N12 2pz -0.0216 -0.0126 0.1294 -0.0727 0.1753 0.1985 0.1395 0.1121 -0.0291 0.5399 59 N3 2py -0.0039 -0.0045 0.0000 0.0095 -0.0346 0.0295 -0.0013 0.0158 -0.0040 0.1365 60 N3 2py -0.0006 0.0022 0.0185 -0.0259 0.0083 0.2071 0.1018 0.1213 -0.0316 0.4039 61 N45 1s -0.0030 0.0027 0.0213 -0.0274 -0.0047 -0.0037 0.0033 0.0164 0.0031 -0.0069 62 N45 2px 0.0057 -0.0036 -0.0585 -0.0491 -0.0485 -0.0934 0.1495 0.0057 0.3021 0.0521 63 N45 2px 0.0062 -0.0054 -0.0626 -0.1639 -0.0867 -0.3101 0.4847 -0.0059 0.9589 0.2510 64 N45 2py 0.0144 -0.0104 -0.1028 0.0452 -0.0025 0.0553 0.0856 -0.2736 -0.1941 0.0510 65 N45 2py 0.0191 -0.0117 -0.1576 -0.0896 -0.0528 0.1801 0.3526 -0.8855 -0.6123 0.2522 66 N45 2pz -0.0140 0.0087 0.0813 0.0027 -0.0168 -0.1451 0.2155 -0.1249 -0.0130 0.1088 67 N45 2pz -0.0160 0.0112 0.1353 0.0216 0.0185 -0.2973 0.6453 -0.3815 -0.0079 0.3424 68 N6 2py 0.0023 -0.0021 -0.0004 0.0630 0.0439 0.1231 -0.0857 -0.1562 0.1614 0.0384 69 N6 2py 0.0039 -0.0010 -0.0230 0.0928 0.0618 0.4202 -0.2320 -0.4691 0.4960 0.1026 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0091 0.0293 0.0337 0.0734 0.0802 0.1051 0.1453 0.1906 0.2291 0.2545 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0021 -0.0017 0.0140 0.0100 0.0034 -0.0011 2 FE1 2py 0.0226 0.0076 0.0079 -0.0269 -0.0155 -0.0124 0.1016 0.0732 0.0247 -0.0082 3 FE1 2py -0.0141 -0.0001 0.0137 -0.0323 -0.0263 -0.0042 0.0823 0.0608 0.0482 -0.0202 4 FE1 2py 0.2623 -0.0049 -0.4311 0.7189 0.4957 0.2522 -1.2498 -0.7487 -0.7871 0.5582 5 FE1 2py 1.6795 0.3890 -0.2779 0.2113 0.7814 -0.7444 0.5126 0.2897 0.6722 -0.1725 6 FE1 3d2- -0.0159 -0.0118 -0.0329 0.0083 0.0004 0.0049 0.0311 0.0329 0.0296 0.0833 7 FE1 3d2- -0.0241 -0.0119 -0.0590 0.0071 0.0041 -0.0132 -0.0047 -0.0269 0.0612 0.1226 8 FE1 3d2- 0.1799 0.0735 0.9643 -0.2337 -0.2563 0.1720 -0.4111 0.0504 -0.5715 -2.6606 9 FE1 3d1- 0.0209 0.0081 0.0011 -0.0041 0.0033 -0.0137 0.0473 0.0064 0.0329 -0.0858 10 FE1 3d1- 0.0135 0.0092 0.0303 -0.0186 -0.0060 -0.0174 -0.0386 -0.0391 -0.0012 -0.1040 11 FE1 3d1- -0.3513 -0.1031 -0.7042 0.1517 0.1632 0.0083 0.1005 -0.3927 0.5277 1.9686 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 0.0001 0.0002 0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 0.0008 0.0024 0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 -0.0013 0.0026 -0.0005 15 FE2 2py 0.0055 0.0002 0.0064 0.0076 -0.0048 0.0170 0.0058 -0.0011 0.0012 0.0078 16 FE2 2py 0.0407 0.0011 0.0470 0.0561 -0.0351 0.1255 0.0432 -0.0079 0.0092 0.0583 17 FE2 2py 0.0294 -0.0014 0.0138 0.0334 -0.0285 0.0713 0.0323 -0.0155 0.0246 0.0317 18 FE2 2py -0.7484 -0.0197 -0.1770 -0.9562 0.2757 -1.5386 -0.5152 0.3730 -0.5354 -0.5426 19 FE2 2py -0.0543 -0.0621 1.4467 -0.1222 -0.3397 0.3150 -0.4233 -0.6081 -0.0947 -0.3232 20 FE2 3d2- -0.0140 -0.0055 0.0225 -0.0004 -0.0336 0.0324 -0.0421 0.0731 0.0342 -0.0071 21 FE2 3d2- -0.0286 -0.0092 0.0230 -0.0217 -0.0383 0.0008 -0.0612 0.0345 0.0449 -0.0350 22 FE2 3d2- 0.6291 0.1971 -0.7423 0.3523 1.0675 -0.6190 1.4359 -1.7655 -0.7070 1.0024 23 FE2 3d1- -0.0151 -0.0003 -0.0125 -0.0129 0.0051 -0.0263 -0.0294 0.0719 -0.0026 -0.0084 24 FE2 3d1- -0.0017 -0.0063 0.0334 0.0078 -0.0481 0.0625 -0.0021 0.0554 0.0253 0.0188 25 FE2 3d1- 0.2636 0.1155 -0.2872 0.2793 0.8220 -0.3538 0.6477 -1.3081 -0.8780 0.5357 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 -0.0002 0.0002 0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0003 0.0001 0.0012 -0.0017 -0.0009 0.0005 -0.0020 -0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0005 -0.0017 0.0012 0.0008 -0.0018 0.0023 -0.0009 29 H23 1s 0.0117 0.0061 0.0426 0.0328 0.0396 0.0146 -0.0047 0.1551 -0.2321 0.0977 30 H23 1s -0.2063 0.0182 -0.0568 0.1085 0.1552 0.2298 0.0176 2.0424 -3.4088 1.0886 31 O1 2py 0.0677 0.0621 0.0674 -0.0243 0.0425 0.0307 -0.0114 0.0957 0.0983 0.0988 32 O1 2py 0.1066 0.1342 0.1670 -0.0957 0.1088 0.0708 -0.0766 0.2116 0.2702 0.2506 33 O1 2py -1.1227 -0.9722 -0.9418 0.5997 -1.7377 0.2630 0.0466 0.8084 0.1756 0.7416 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0037 -0.0094 0.0048 0.0065 0.0111 0.0054 0.0092 35 O1 3d1- -0.0018 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 0.0010 0.0002 -0.0064 36 O23 1s 0.0694 0.0160 0.0456 0.0151 0.0008 0.0357 0.0597 0.0829 -0.0291 0.0536 37 O23 1s -0.1708 -0.0313 -0.2709 -0.1031 0.1695 -0.4556 -0.6882 -0.7071 0.3698 -0.4482 38 O23 2px -0.0858 0.0981 -0.0382 -0.0681 0.1032 0.0417 -0.0233 -0.0022 -0.2547 -0.0563 39 O23 2px -0.1598 0.2465 -0.1376 -0.1876 0.3434 0.1367 -0.0395 0.0449 -0.7971 -0.1501 40 O23 2px 0.7463 -0.9873 0.3683 1.4490 -0.6127 -1.6101 0.3232 -0.1236 -2.0344 -0.2052 41 O23 2py 0.0592 -0.0370 0.0902 0.0669 0.0481 -0.0746 -0.0421 0.1698 -0.2797 0.0885 42 O23 2py 0.1073 -0.0864 0.1524 0.2071 0.1447 -0.2082 -0.1763 0.4576 -0.9171 0.2278 43 O23 2py -1.8002 0.3102 -1.5556 -0.9954 -0.1413 1.5644 0.3544 1.7035 -2.6109 1.2470 44 O23 2pz -0.0990 -0.0229 0.1430 -0.0297 -0.0853 0.0799 0.0021 -0.1564 -0.0597 0.1462 45 O23 2pz -0.1307 -0.0374 0.3375 -0.1206 -0.2633 0.1658 -0.0070 -0.3563 -0.1485 0.3597 46 O23 2pz 1.8839 0.2553 -3.3803 3.0196 2.7904 0.3774 0.8421 -0.5932 0.5868 2.2450 47 O23 3d2- -0.0048 0.0026 -0.0019 -0.0016 0.0029 0.0080 0.0017 0.0121 -0.0199 0.0052 48 O23 3d1- -0.0056 0.0029 0.0055 -0.0095 -0.0066 -0.0077 0.0045 -0.0024 -0.0018 -0.0003 49 O23 3d0 0.0068 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0142 -0.0137 0.0009 -0.0164 50 O23 3d1+ 0.0003 -0.0062 -0.0003 -0.0100 -0.0005 -0.0094 0.0108 -0.0025 -0.0014 0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0075 -0.0004 0.0125 0.0054 0.0071 0.0198 0.0082 52 N12 1s 0.0200 0.0068 0.0019 -0.0046 0.0096 -0.0233 0.0813 0.0480 0.0120 -0.0178 53 N12 2px 0.0194 -0.2188 0.0674 -0.1686 0.1436 0.0186 -0.0235 -0.0055 -0.0110 0.0892 54 N12 2px -0.0035 -0.6923 -0.0449 -0.6052 0.6399 0.0705 -0.4235 -0.3813 0.0587 1.4137 55 N12 2py -0.2468 0.1027 0.0912 0.2227 0.0613 -0.0326 0.0415 -0.0143 0.0064 -0.0051 56 N12 2py -0.7580 0.3114 0.1683 0.9671 0.2665 -0.0618 -0.4146 -0.4765 -0.0310 0.1750 57 N12 2pz 0.0964 -0.0209 -0.1520 -0.1036 -0.1739 0.0879 -0.0206 0.0168 -0.1052 -0.0685 58 N12 2pz 0.2685 -0.0715 -0.2539 -0.4796 -0.8714 0.5037 -0.8514 -0.2101 -0.6781 -0.8144 59 N3 2py -0.0717 -0.1744 0.0035 0.0223 0.1337 0.1063 0.0376 0.0062 0.0248 -0.0792 60 N3 2py -0.1755 -0.5228 0.1650 0.0639 0.4925 0.4958 0.1401 0.1266 -0.0127 -1.1385 61 N45 1s 0.0198 0.0013 0.0518 0.0294 -0.0167 0.0696 -0.0010 -0.0223 -0.0189 0.0004 62 N45 2px 0.0042 0.0767 -0.0262 -0.0435 0.0974 0.0329 -0.0889 0.0885 0.0211 -0.0295 63 N45 2px -0.2334 0.2588 0.0103 -0.4338 0.1618 -0.0205 -0.8719 1.0350 0.4160 -0.4846 64 N45 2py 0.0417 -0.0274 0.0656 -0.0038 -0.0344 -0.0725 0.0201 -0.0116 -0.0064 -0.0254 65 N45 2py -0.0210 -0.1285 0.1553 -0.2662 -0.0981 -0.7386 -0.0059 0.0071 0.0613 -0.1699 66 N45 2pz 0.1001 0.0189 0.1946 -0.0096 -0.0067 -0.0020 -0.0347 -0.0229 0.0842 -0.0019 67 N45 2pz 0.3948 0.0243 1.2681 0.0243 -0.5362 0.6517 -0.3860 0.3159 0.4339 -0.2630 68 N6 2py 0.0153 0.0564 0.0349 -0.0725 0.0211 0.0268 0.0776 -0.0758 -0.0016 0.0173 69 N6 2py 0.1533 0.2694 -0.0032 -0.2320 0.3073 0.0272 0.7198 -0.8685 -0.2703 0.3476 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2677 0.3551 0.7107 0.7887 0.8504 0.9941 1.0870 1.1976 1.2137 1.2270 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0005 -0.0182 0.0043 -0.0163 -0.0111 0.0021 -0.0021 0.0046 0.0050 0.0002 2 FE1 2py 0.0034 -0.1334 0.0318 -0.1222 -0.0832 0.0160 -0.0162 0.0350 0.0385 0.0013 3 FE1 2py -0.0114 -0.1433 -0.0143 0.0716 0.0306 -0.0102 0.0065 -0.0164 -0.0316 -0.0016 4 FE1 2py 1.0129 2.2983 0.3416 -0.2678 0.1470 0.1767 -0.1364 -0.4266 0.1970 0.0224 5 FE1 2py -0.2431 1.1949 -0.3525 0.5392 0.3452 -0.2255 -0.0195 0.3963 -0.2289 -0.0247 6 FE1 3d2- -0.0502 0.0123 -0.0489 0.0052 0.0693 -0.4364 -0.2415 -0.1156 0.0798 0.0097 7 FE1 3d2- -0.0518 0.0183 0.1064 -0.1611 -0.2242 0.9281 0.5514 0.2238 -0.1635 -0.0195 8 FE1 3d2- 1.2633 -0.9147 0.2394 0.1589 0.4031 -1.1863 -0.6937 0.1000 -0.2580 -0.0452 9 FE1 3d1- -0.0244 0.0071 -0.0267 0.1956 -0.0265 0.2769 0.0882 -0.1940 0.1460 0.0215 10 FE1 3d1- -0.0055 0.0450 0.0968 -0.5762 -0.0695 -0.5449 -0.1522 0.4049 -0.3437 -0.0474 11 FE1 3d1- -0.5138 -2.2295 -0.4174 0.7611 0.2835 0.7071 0.2987 0.0453 0.2674 0.0448 12 FE1 4f3- 0.0002 -0.0002 -0.0002 0.0003 0.0004 0.0002 -0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 0.0015 -0.0015 0.0008 0.0003 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 -0.0010 0.0006 -0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0126 -0.0190 -0.0034 -0.0065 0.0067 -0.0032 0.0053 0.0041 -0.0002 16 FE2 2py 0.1021 0.0937 -0.1439 -0.0255 -0.0494 0.0512 -0.0243 0.0407 0.0316 -0.0018 17 FE2 2py 0.0575 0.0615 0.0970 0.0176 0.0370 -0.0297 0.0412 -0.0427 -0.0194 0.0020 18 FE2 2py -0.6785 -2.0048 -0.4202 0.2016 -0.0763 -0.0989 -0.4405 -0.1302 0.1125 0.0181 19 FE2 2py -1.0763 -0.7465 0.6387 -0.1682 0.3236 -0.1771 0.2516 0.0708 -0.3416 -0.0193 20 FE2 3d2- -0.0407 0.0204 0.0265 -0.1702 0.4065 0.2119 -0.2348 0.0776 0.0406 0.0030 21 FE2 3d2- -0.0069 -0.0169 -0.2050 0.3503 -1.0112 -0.4833 0.5648 -0.2049 -0.0856 -0.0061 22 FE2 3d2- 1.0100 -0.0625 0.1301 -0.1955 1.4952 0.3530 -0.2061 0.4457 0.6098 0.0455 23 FE2 3d1- 0.0374 -0.0191 -0.2037 -0.1436 0.2397 -0.0999 0.3875 -0.1136 0.1059 0.0112 24 FE2 3d1- 0.0351 0.0549 0.6627 0.3688 -0.4853 0.1978 -0.9379 0.2785 -0.2809 -0.0309 25 FE2 3d1- -1.4898 -1.7914 -0.9965 -0.2576 0.6702 0.1857 0.2694 0.1227 0.6474 0.0593 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 0.0002 0.0002 0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 -0.0016 0.0012 -0.0025 0.0012 0.0033 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 0.0004 0.0014 0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0186 0.0029 -0.1441 -0.2414 -0.1136 -0.0852 0.4311 1.2619 -0.6329 -0.0744 30 H23 1s 1.0351 -0.3386 0.1629 0.3577 -0.2687 0.5422 -1.1917 -2.7646 1.5847 0.1841 31 O1 2py 0.0107 -0.0076 -0.0785 -0.1775 0.0653 -0.0973 -0.0454 -0.0018 -0.0367 0.0231 32 O1 2py -0.0360 -0.0215 0.0821 0.1808 -0.0368 0.0753 0.0790 -0.0199 -0.0147 -0.0448 33 O1 2py -0.1551 0.0227 -0.2043 -0.1025 -0.9429 0.4716 0.2004 -0.3011 0.1476 0.1798 34 O1 3d2- 0.0093 -0.0081 -0.0130 -0.0339 0.0413 -0.0446 -0.0092 0.0030 0.0084 0.0043 35 O1 3d1- 0.0045 0.0083 -0.0205 0.0052 0.0298 0.0448 0.0195 0.0028 0.0010 0.0162 36 O23 1s 0.1014 -0.0653 -0.0183 -0.0260 -0.0095 -0.0505 0.2153 0.1171 -0.0971 -0.0094 37 O23 1s -1.6384 0.9339 -0.2915 -0.3085 -0.2116 0.0220 0.0926 0.2884 -0.1790 -0.0136 38 O23 2px 0.0191 -0.0013 0.1165 0.2119 -0.0791 0.1422 0.0050 0.1477 -0.1168 0.0513 39 O23 2px 0.0673 0.0873 -0.0247 -0.0645 0.0644 -0.0067 -0.3487 -0.1690 0.2691 -0.0775 40 O23 2px 1.7380 -0.7698 0.2269 0.0923 0.7908 -0.1955 -0.7901 -0.6643 0.5203 0.3348 41 O23 2py 0.0628 -0.0399 0.0458 0.0156 0.0036 0.0492 -0.0907 0.2306 -0.2130 -0.0422 42 O23 2py 0.0429 0.0864 0.1173 0.2426 0.0330 0.1392 -0.4364 -0.3039 0.3547 0.0794 43 O23 2py 2.6934 -1.0763 0.0014 -0.0281 -0.5393 0.6154 -0.9722 -1.7965 1.2728 -0.0183 44 O23 2pz 0.1059 0.2419 -0.0861 0.0685 -0.0251 -0.1753 0.1483 -0.1409 0.0306 0.0070 45 O23 2pz 0.3183 0.8052 -0.0689 0.0314 0.0619 -0.0350 0.2505 -0.2281 0.2433 0.0261 46 O23 2pz 0.2981 1.0159 -0.7479 0.2838 0.7736 0.9664 0.2119 0.3386 0.4040 0.0381 47 O23 3d2- -0.0050 0.0053 -0.0369 -0.0655 0.0114 -0.0509 0.0735 0.1698 -0.0654 -0.0138 48 O23 3d1- -0.0037 -0.0063 0.0263 -0.0154 0.0127 0.0612 -0.0691 0.0764 -0.0418 -0.0210 49 O23 3d0 0.0139 -0.0073 0.0069 0.0231 -0.0431 0.0378 0.0249 -0.0973 0.0567 0.0060 50 O23 3d1+ -0.0069 -0.0132 0.0387 -0.0148 -0.0268 -0.0160 -0.0623 0.0415 -0.0290 0.0240 51 O23 3d2+ 0.0135 -0.0110 0.0066 -0.0010 0.0404 -0.0214 -0.0528 -0.0943 0.0468 -0.0009 52 N12 1s -0.0347 0.0866 0.0357 -0.1343 -0.0735 0.0189 0.0069 -0.0273 0.0201 0.0020 53 N12 2px -0.0552 0.0322 -0.1240 0.4416 0.2330 0.0641 0.0833 0.2426 0.0820 -0.2593 54 N12 2px -0.2745 0.0242 0.1028 -0.4729 -0.2502 0.3780 0.1526 -0.2436 0.1006 0.1589 55 N12 2py -0.0149 0.0674 -0.1487 0.5302 0.3322 -0.0542 0.0085 0.2378 -0.2043 0.1173 56 N12 2py 0.4557 -0.1426 0.3912 -1.1427 -0.4441 0.2317 0.0661 -0.1656 0.1604 -0.0622 57 N12 2pz -0.0765 0.1048 -0.1882 0.4947 0.2327 -0.1917 -0.0447 0.0841 -0.2443 -0.0105 58 N12 2pz 0.4683 0.5746 0.3798 -0.9583 -0.4674 -0.0263 -0.0403 -0.1969 0.1204 -0.0034 59 N3 2py 0.0400 0.0128 0.0333 -0.1147 -0.0371 -0.0756 -0.0611 -0.0866 -0.1334 -0.1251 60 N3 2py 0.4687 -0.0717 0.1091 -0.1657 -0.0081 -0.2152 -0.1038 0.1214 -0.0322 0.0435 61 N45 1s -0.0877 -0.0465 -0.1435 -0.0201 -0.0468 0.0243 -0.0287 0.0017 0.0183 0.0002 62 N45 2px -0.0533 0.0248 0.4791 0.0942 0.0642 -0.2046 0.2416 0.3623 0.5606 0.9898 63 N45 2px 0.0995 0.1783 -0.5052 0.0441 -0.5515 -0.0340 -0.1011 -0.4531 -0.5080 -0.7631 64 N45 2py -0.0598 -0.0407 0.5608 0.0805 0.2018 -0.2555 0.3228 0.0726 -0.0063 -0.5342 65 N45 2py 0.5198 -0.1380 -1.2474 -0.0924 -0.4089 0.0356 -0.0824 -0.1671 0.2037 0.4198 66 N45 2pz 0.1494 0.0200 -0.5361 -0.0018 -0.2203 0.0620 -0.3531 0.5212 0.5391 0.0533 67 N45 2pz 0.1278 0.5691 1.1239 0.1114 0.1108 -0.1398 0.1403 -0.3261 -0.7259 -0.0702 68 N6 2py 0.0113 -0.0323 -0.1314 -0.0392 0.0445 0.0512 -0.0392 -0.2322 -0.5983 0.5297 69 N6 2py 0.1645 -0.2023 -0.1850 -0.0837 0.2726 0.0473 0.0416 0.2755 0.6219 -0.3894 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2588 1.2663 1.2901 1.3005 1.3141 1.3217 1.3378 1.4188 1.4622 2.2004 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0017 -0.0003 -0.0076 -0.0038 0.0011 -0.0064 0.0055 -0.0382 -0.0105 -0.0433 2 FE1 2py 0.0128 -0.0023 -0.0583 -0.0288 0.0083 -0.0489 0.0419 -0.2935 -0.0802 -0.3436 3 FE1 2py -0.0032 0.0024 0.0599 0.0441 -0.0117 0.0650 -0.0194 0.2564 0.0256 0.4242 4 FE1 2py -0.0996 -0.0090 -0.1921 -0.1753 0.0388 -0.3391 -0.1075 -0.7297 1.0449 -0.9959 5 FE1 2py 0.0576 0.0277 0.0976 -0.3149 0.1060 0.2433 -0.1761 -0.0762 -0.1655 -0.2853 6 FE1 3d2- -0.0535 -0.0078 -0.2553 -0.1049 0.0302 0.0666 0.0783 -0.0008 0.0284 -0.0230 7 FE1 3d2- 0.0933 0.0176 0.6311 0.3102 -0.0908 -0.1245 -0.1810 0.2487 -0.1404 0.1098 8 FE1 3d2- 0.3341 -0.0628 -1.0099 0.2604 -0.1670 -0.3995 0.3823 -0.2734 -0.4387 0.1729 9 FE1 3d1- -0.1893 -0.0073 -0.2241 -0.2699 0.1026 -0.0723 0.1114 -0.0192 -0.0486 -0.0550 10 FE1 3d1- 0.4019 0.0176 0.5389 0.6869 -0.2547 0.2975 -0.2426 0.4003 0.0365 0.2497 11 FE1 3d1- -0.3481 0.0273 0.4595 -0.5445 0.3037 0.2039 0.1914 0.1128 -0.6571 0.2715 12 FE1 4f3- -0.0002 0.0095 0.0002 -0.0006 -0.0014 -0.0002 0.0007 0.0001 -0.0003 -0.0005 13 FE1 4f2- 0.0005 -0.0002 0.0044 0.0011 0.0001 -0.0047 -0.0016 0.0128 -0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 0.0040 -0.0032 0.0116 0.0057 0.0103 15 FE2 2py 0.0009 0.0001 -0.0092 -0.0004 -0.0002 -0.0058 0.0093 -0.0428 -0.0125 0.1235 16 FE2 2py 0.0070 0.0009 -0.0710 -0.0032 -0.0014 -0.0451 0.0726 -0.3341 -0.0979 0.9962 17 FE2 2py 0.0020 0.0001 0.0615 -0.0088 0.0053 0.0627 -0.0734 0.3191 0.1574 -1.2548 18 FE2 2py 0.0056 -0.0128 0.0967 0.1358 -0.0429 -0.1889 0.0970 -0.2190 -1.2970 1.3038 19 FE2 2py -0.3076 0.0006 -0.2701 0.0403 -0.0209 0.1427 0.1234 -0.1780 0.0699 0.4025 20 FE2 3d2- -0.0197 0.0007 -0.0141 -0.0369 0.0218 0.0502 0.0521 -0.0081 -0.0440 0.0502 21 FE2 3d2- 0.0792 -0.0011 0.0679 0.0960 -0.0612 -0.1114 -0.2005 0.1647 0.2713 -0.1223 22 FE2 3d2- -0.0836 -0.0088 0.1652 -0.5989 0.3183 -0.3086 0.3558 -0.4118 0.1316 -0.5038 23 FE2 3d1- -0.0208 0.0017 0.0370 -0.0049 0.0030 0.0665 -0.0232 0.0456 0.0253 -0.0099 24 FE2 3d1- 0.0274 -0.0062 -0.1356 0.0439 -0.0206 -0.2592 0.1219 -0.3390 -0.3041 0.0314 25 FE2 3d1- -0.1601 0.0034 0.4611 -0.2075 0.1443 -0.0751 0.0852 0.1520 -0.6596 0.4065 26 FE2 4f3- -0.0004 0.0086 0.0000 0.0003 0.0008 -0.0002 0.0001 0.0003 -0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 0.0061 0.0032 -0.0089 -0.0162 0.0112 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 0.0046 -0.0011 0.0139 0.0058 -0.0032 29 H23 1s -0.0901 0.0057 -0.6753 -0.6090 0.2348 -0.0116 0.4387 -0.3774 -0.1564 -0.1650 30 H23 1s -0.0199 -0.0301 1.1386 1.1798 -0.5140 -0.6704 -0.9297 -1.2781 -0.2163 -0.4378 31 O1 2py -0.0008 -0.5991 0.0337 -0.0916 -0.0732 -0.7513 -0.0245 0.1697 -0.0092 0.0026 32 O1 2py 0.0062 0.8074 0.0070 0.1158 0.0943 1.1970 0.0367 -0.1766 0.0462 -0.0039 33 O1 2py -0.1014 -0.5630 0.3135 0.2840 -0.0147 -0.2559 -0.4183 0.5336 0.1536 0.0073 34 O1 3d2- 0.0136 0.0115 0.0056 0.0273 -0.0002 0.0721 -0.0054 0.0013 0.0130 -0.1709 35 O1 3d1- -0.0043 0.0026 0.0135 -0.0136 -0.0070 -0.0086 0.0000 -0.0021 0.0222 -0.3534 36 O23 1s 0.0398 0.0140 0.0822 0.0422 -0.0126 0.1975 -0.0392 0.1118 0.0042 0.3885 37 O23 1s -0.1931 0.0131 -0.2589 -0.2679 0.0821 0.1182 -0.0157 0.3328 0.0764 0.8090 38 O23 2px -0.0917 -0.9753 -0.0608 -0.1910 -0.0902 0.8247 0.0726 0.4602 0.1579 0.1176 39 O23 2px -0.0219 1.2805 -0.2757 0.0082 0.1682 -1.4915 0.0445 -1.1568 -0.3955 -0.3164 40 O23 2px 0.1471 -1.0063 0.0298 0.2341 0.1512 -0.0903 0.0795 -0.6269 -0.1652 -0.2062 41 O23 2py -0.1400 0.5604 -0.2112 -0.2461 0.2024 -0.1868 0.0236 1.1648 0.2572 0.2059 42 O23 2py -0.0493 -0.7626 -0.2412 -0.0779 -0.1181 -0.0439 0.2088 -2.3991 -0.6001 -0.5492 43 O23 2py 0.0283 0.5144 0.6595 0.7316 -0.4456 -0.7367 -0.5575 0.0379 0.0608 -0.3608 44 O23 2pz -0.1534 -0.0041 -0.0562 0.1618 -0.0444 0.0787 0.2414 0.3730 -1.3429 0.0214 45 O23 2pz 0.0762 -0.0014 -0.2626 -0.6528 0.1984 -0.1341 -0.3813 -0.6950 2.6153 -0.5040 46 O23 2pz -0.6632 0.0374 0.9239 -0.0540 0.2096 0.1133 0.5190 0.2955 -0.7339 -1.1890 47 O23 3d2- 0.0132 -0.0088 -0.0659 -0.0417 0.0042 0.0093 0.0459 -0.1068 -0.0228 -0.0725 48 O23 3d1- 0.0376 -0.0001 0.0802 0.0674 -0.0089 -0.0044 -0.0153 0.0298 -0.1684 -0.5043 49 O23 3d0 0.0130 -0.0015 0.0852 0.0718 -0.0297 -0.0359 -0.0634 0.0873 0.0323 0.1900 50 O23 3d1+ 0.0283 0.0033 0.0349 0.0392 -0.0374 0.0072 -0.0017 0.0197 -0.1209 0.0929 51 O23 3d2+ 0.0070 -0.0151 0.0493 0.0422 -0.0326 0.0793 -0.0277 0.0628 0.0289 -0.1543 52 N12 1s -0.0110 -0.0002 -0.0078 0.0156 -0.0051 0.0196 0.0087 0.0191 0.0147 0.0021 53 N12 2px 0.1974 -0.2006 -0.4778 0.8739 0.5943 -0.1191 -0.1321 0.0337 0.0633 -0.0199 54 N12 2px -0.1974 0.2196 0.7000 -0.6413 -0.4426 0.2898 0.0016 0.0131 0.2078 0.0057 55 N12 2py 0.1437 0.1088 -0.0253 -0.2957 -0.6202 -0.0493 -0.7707 -0.0551 -0.1691 0.0103 56 N12 2py -0.0408 -0.1098 0.2237 0.5687 0.3798 0.1189 0.6930 0.2114 0.2670 -0.0021 57 N12 2pz 0.0080 0.0235 0.8367 -0.1304 0.2782 -0.0773 0.7086 -0.0589 0.0843 -0.0015 58 N12 2pz 0.1344 -0.0327 -0.6969 0.4249 -0.3693 -0.1728 -0.6618 0.0316 0.2566 -0.0660 59 N3 2py -0.0957 -0.0718 0.2341 -0.2984 0.6681 0.0801 -0.5297 -0.0716 -0.1597 0.0226 60 N3 2py 0.1445 0.0668 -0.3670 0.3736 -0.5693 -0.1925 0.5422 0.1081 -0.0292 -0.0067 61 N45 1s 0.0131 0.0007 0.0131 0.0035 -0.0019 0.0154 -0.0097 0.0202 -0.0030 -0.0015 62 N45 2px 0.0438 0.0065 0.0923 -0.0205 0.2628 -0.0755 -0.0575 0.0221 -0.0236 0.0447 63 N45 2px 0.0557 0.0574 -0.0922 0.2325 -0.3536 0.2430 -0.0493 0.1335 -0.1029 0.1382 64 N45 2py -0.8554 -0.0014 0.0926 0.1568 -0.2080 -0.0867 -0.0619 -0.1038 0.0827 0.0634 65 N45 2py 0.8959 -0.0342 0.0067 -0.1541 0.1937 0.1537 -0.0385 0.2784 -0.0403 -0.0760 66 N45 2pz -0.7661 0.0080 0.2532 0.1705 -0.0642 0.0285 -0.1545 0.0179 0.0300 -0.0605 67 N45 2pz 0.5873 -0.0030 -0.4825 -0.1074 0.0170 0.1281 0.1618 -0.1456 0.2802 -0.0689 68 N6 2py -0.4059 0.0069 -0.0998 0.2766 0.0342 0.0061 -0.0334 -0.0763 0.0581 -0.0057 69 N6 2py 0.3506 0.0256 0.1386 -0.4416 0.0578 -0.1214 0.0760 0.0307 0.0744 -0.1607 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2402 2.2451 2.2781 2.3167 2.4349 2.5581 2.6754 2.7314 3.0825 4.9391 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0015 -0.0087 0.0007 0.0845 0.0298 -0.0867 0.0363 -0.0794 -0.0287 0.0013 2 FE1 2py 0.0120 -0.0687 0.0059 0.6738 0.2384 -0.6984 0.2949 -0.6459 -0.2381 0.0116 3 FE1 2py -0.0129 0.0784 -0.0067 -0.8287 -0.3179 0.9264 -0.3526 0.7686 0.2150 -0.0173 4 FE1 2py -0.0708 0.1898 -0.0126 0.6950 0.8271 -1.1844 0.2963 0.1610 0.8506 -0.0029 5 FE1 2py -0.0163 0.0436 -0.0016 0.2097 0.1714 -0.2879 0.1363 0.0222 0.1096 0.0120 6 FE1 3d2- -0.0047 0.0089 0.0020 0.1018 -0.0097 0.0161 -0.0310 0.0784 0.0363 -0.0001 7 FE1 3d2- 0.0255 -0.0647 -0.0038 -0.2748 -0.0249 -0.0208 0.0789 -0.3636 -0.2575 0.0044 8 FE1 3d2- 0.0413 -0.1200 -0.0041 -0.3947 -0.0018 0.2763 -0.0649 0.1954 -0.2695 -0.0001 9 FE1 3d1- 0.0117 -0.0371 -0.0011 -0.0133 0.0360 -0.0668 -0.0445 0.0695 0.1219 0.0021 10 FE1 3d1- -0.0109 0.0362 0.0051 0.0103 -0.1714 0.1738 0.0963 -0.4131 -0.5944 0.0050 11 FE1 3d1- 0.0787 -0.2470 0.0100 -0.0883 -0.3742 0.5748 -0.2700 -0.0171 -0.2689 -0.0071 12 FE1 4f3- -0.0060 -0.0020 0.0061 -0.0001 0.0002 0.0001 -0.0002 -0.0001 -0.0004 0.0002 13 FE1 4f2- 0.0034 -0.0102 0.0000 -0.0172 -0.0053 0.0070 0.0052 -0.0309 -0.0611 0.0075 14 FE1 4f1- 0.0017 -0.0054 0.0003 0.0019 -0.0078 0.0032 0.0002 -0.0140 -0.0389 0.0091 15 FE2 2py 0.0075 -0.0229 0.0030 0.0225 -0.0768 -0.0393 -0.0208 -0.0065 -0.0090 0.0001 16 FE2 2py 0.0602 -0.1846 0.0244 0.1823 -0.6263 -0.3231 -0.1727 -0.0526 -0.0760 0.0010 17 FE2 2py -0.0734 0.2242 -0.0309 -0.2179 0.8249 0.3766 0.1503 0.0989 0.0379 -0.0017 18 FE2 2py 0.0304 -0.0683 0.0263 -0.2307 -1.0446 0.4179 0.5590 -0.0582 0.5186 -0.0044 19 FE2 2py 0.0044 -0.0050 0.0068 -0.0743 -0.2586 0.0542 0.1455 0.0562 0.0946 -0.0006 20 FE2 3d2- -0.0028 0.0070 0.0005 0.0215 0.0529 0.0578 0.0624 -0.0127 0.0172 0.0012 21 FE2 3d2- 0.0161 -0.0481 -0.0006 -0.0262 -0.1424 -0.2418 -0.2864 0.0144 -0.1345 -0.0044 22 FE2 3d2- 0.0245 -0.0831 -0.0080 -0.0928 0.0782 0.1053 -0.0569 0.1329 -0.2071 -0.0099 23 FE2 3d1- -0.0090 0.0252 -0.0002 0.0420 0.0286 -0.0739 -0.1000 0.0468 -0.0827 0.0009 24 FE2 3d1- 0.0109 -0.0224 -0.0009 -0.1739 -0.0455 0.3555 0.4505 -0.0762 0.3898 -0.0067 25 FE2 3d1- -0.0237 0.0891 0.0100 -0.1260 -0.6454 0.0660 0.1934 0.0463 0.1735 -0.0061 26 FE2 4f3- -0.0047 -0.0014 -0.0039 0.0003 -0.0001 -0.0003 0.0002 0.0000 0.0002 -0.0208 27 FE2 4f2- -0.0032 0.0101 0.0000 -0.0013 0.0036 0.0213 0.0368 -0.0031 0.0493 -0.5698 28 FE2 4f1- 0.0018 -0.0063 0.0001 0.0086 0.0038 -0.0173 -0.0223 -0.0042 -0.0376 -0.8214 29 H23 1s -0.0058 0.0289 -0.0055 -0.2139 0.0638 0.0528 0.7234 0.9898 -0.6779 -0.0103 30 H23 1s 0.1060 -0.3359 -0.0152 -0.4911 0.2356 0.6351 -0.6639 -0.1241 -0.1719 -0.0563 31 O1 2py 0.0073 0.0132 -0.0011 -0.0422 -0.0313 -0.0588 0.0452 -0.0033 0.0815 -0.0098 32 O1 2py 0.0136 -0.0509 0.0038 0.1064 0.0824 0.1899 -0.1649 -0.0079 -0.2836 0.0198 33 O1 2py -0.1409 0.0590 0.0086 0.0122 0.0519 0.1042 -0.1968 -0.1519 -0.0336 -0.0061 34 O1 3d2- 0.7040 -0.2895 -0.0358 -0.3976 -0.1833 -0.3355 0.2064 -0.0211 0.2685 -0.0043 35 O1 3d1- 0.0244 0.0264 0.5855 0.2342 -0.6538 0.2565 0.0592 -0.0292 -0.0130 -0.0046 36 O23 1s -0.3782 1.2024 0.0051 0.5456 -0.1380 -0.5407 1.1515 0.2545 2.4617 0.0089 37 O23 1s -0.5541 1.7576 0.0197 1.1866 -0.4004 -1.4757 2.0880 0.2390 4.3818 0.0292 38 O23 2px 0.0366 -0.0654 0.0050 0.1712 -0.0415 -0.1008 -0.1101 -0.1664 -0.1461 0.0184 39 O23 2px -0.0340 0.1294 -0.0097 -0.4142 0.1070 0.1601 0.5214 0.6646 0.5490 -0.0468 40 O23 2px -0.1250 -0.2787 0.0104 -0.2735 0.0743 0.3045 -0.2570 0.0462 -0.2586 -0.0152 41 O23 2py 0.0216 -0.1067 0.0090 0.2122 -0.1324 -0.2934 -0.1015 -0.2956 -0.0921 0.0132 42 O23 2py -0.0355 0.1265 -0.0219 -0.5074 0.3422 0.6589 0.5777 1.1372 0.3880 -0.0433 43 O23 2py 0.1715 -0.1602 -0.0250 -0.4286 0.2561 0.7326 -0.8513 -0.2263 -0.5254 -0.0391 44 O23 2pz 0.0056 -0.0155 0.0007 -0.0467 -0.0366 0.1496 0.1799 -0.1747 -0.0561 0.0176 45 O23 2pz -0.0284 0.0685 -0.0088 0.3229 0.3899 -0.6952 -0.6038 0.6043 0.2652 -0.0361 46 O23 2pz -0.0186 0.0320 -0.0106 0.4702 0.4844 -0.3900 -0.0197 -0.1155 -0.0324 0.0085 47 O23 3d2- -0.3482 -0.8270 0.0379 0.0451 0.1214 0.2874 -0.4651 -0.5443 0.9155 -0.0006 48 O23 3d1- -0.0299 -0.0323 -0.5701 0.4442 -0.3390 -0.4328 -0.7375 0.7197 0.1703 -0.0063 49 O23 3d0 0.2094 -0.7055 0.0216 0.6580 0.2829 0.3199 0.6412 0.7159 -0.0618 0.0038 50 O23 3d1+ 0.0549 0.0037 0.9907 -0.0535 0.5841 -0.5501 -0.4960 0.4479 0.1129 0.0015 51 O23 3d2+ -0.8962 -0.4533 0.0481 -0.5162 -0.2903 -0.5576 0.5101 0.2883 -0.2169 -0.0043 52 N12 1s 0.0004 -0.0012 0.0000 -0.0012 0.0004 -0.0011 0.0012 -0.0048 -0.0117 -0.0102 53 N12 2px -0.0122 -0.0031 0.0341 0.0149 0.0281 -0.0400 0.0187 -0.0365 -0.0301 -0.0005 54 N12 2px 0.0293 0.0268 -0.0600 0.1629 -0.0586 -0.0425 0.0231 -0.0622 0.0924 -0.0020 55 N12 2py 0.0137 -0.0212 -0.0193 0.0315 0.0227 -0.0507 0.0380 -0.0716 -0.0472 -0.0012 56 N12 2py -0.0322 0.0345 0.0348 -0.0898 -0.0350 0.0743 -0.0049 -0.0615 -0.1167 0.0014 57 N12 2pz 0.0097 -0.0328 0.0006 0.0400 0.0336 -0.0443 0.0282 -0.0535 -0.0399 -0.0024 58 N12 2pz -0.0435 0.1416 -0.0055 -0.0560 0.1119 -0.2182 0.1028 -0.0047 0.1417 0.0044 59 N3 2py -0.0031 -0.0138 0.0208 0.0011 -0.0132 0.0096 0.0030 -0.0041 0.0027 -0.0001 60 N3 2py 0.0211 0.0124 -0.0412 -0.1821 0.0344 0.0735 -0.0233 0.0228 -0.1392 0.0023 61 N45 1s 0.0008 -0.0024 0.0001 0.0018 -0.0019 -0.0028 -0.0039 0.0008 -0.0099 -0.0105 62 N45 2px -0.0104 -0.0162 -0.0238 0.0001 -0.0547 -0.0171 -0.0237 0.0051 -0.0219 0.0022 63 N45 2px 0.0347 0.0257 0.0482 0.0868 0.0564 -0.0676 0.0115 -0.0508 0.0664 -0.0009 64 N45 2py 0.0177 -0.0275 0.0170 0.0315 -0.0630 -0.0529 -0.0373 0.0063 -0.0240 -0.0003 65 N45 2py -0.0339 0.0266 -0.0292 -0.0412 0.0259 -0.0293 -0.1170 0.0248 -0.0976 0.0008 66 N45 2pz -0.0129 0.0414 -0.0023 -0.0287 0.0489 0.0329 0.0359 -0.0080 0.0314 0.0043 67 N45 2pz 0.0252 -0.0856 -0.0018 0.0706 0.2549 0.0013 -0.0800 0.0042 -0.1091 -0.0068 68 N6 2py -0.0067 -0.0080 -0.0144 0.0154 0.0146 -0.0111 0.0020 -0.0011 0.0071 -0.0022 69 N6 2py 0.0213 0.0133 0.0228 -0.0945 -0.0326 0.0427 -0.0691 0.0561 -0.1068 0.0013 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9404 4.9841 5.2161 5.2278 5.2915 5.5737 5.6650 40.0945 40.4645 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 0.0000 0.0018 0.0010 0.0031 0.0460 1.2428 2 FE1 2py 0.0003 0.0303 -0.0001 0.0005 0.0178 0.0093 0.0300 0.0273 0.7957 3 FE1 2py -0.0005 -0.0454 0.0001 -0.0075 -0.0111 -0.0216 -0.0432 -0.0081 -0.4212 4 FE1 2py 0.0026 0.0398 0.0003 -0.0067 -0.3030 0.3163 0.0466 -0.1261 0.2341 5 FE1 2py 0.0040 -0.0082 -0.0038 0.0013 -0.0128 0.1598 -0.1563 -0.0355 0.0609 6 FE1 3d2- -0.0001 -0.0014 0.0000 0.0019 -0.0148 0.0055 0.0065 -0.0004 -0.0013 7 FE1 3d2- 0.0003 0.0215 -0.0006 -0.0034 0.0880 -0.0279 -0.0603 0.0073 0.0110 8 FE1 3d2- -0.0040 -0.0331 0.0048 -0.0160 0.0332 0.0757 0.3510 0.0246 -0.0609 9 FE1 3d1- 0.0001 -0.0030 0.0000 -0.0029 -0.0248 0.0048 0.0100 -0.0033 -0.0015 10 FE1 3d1- -0.0005 0.0389 -0.0001 0.0129 0.1411 -0.0248 -0.0893 0.0249 0.0158 11 FE1 3d1- 0.0019 -0.0269 -0.0021 0.0088 0.1085 -0.2992 0.4325 0.0547 -0.0881 12 FE1 4f3- 0.0077 0.0002 0.9999 0.0139 0.0005 0.0006 -0.0043 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0643 -0.0064 0.4794 -0.8734 0.0225 -0.0276 -0.0014 -0.0005 14 FE1 4f1- -0.0002 0.0674 0.0124 -0.8769 -0.4743 0.0274 -0.0014 -0.0017 -0.0004 15 FE2 2py 0.0000 0.0004 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0470 16 FE2 2py -0.0001 0.0042 0.0002 0.0106 0.0255 0.0211 0.0209 0.7953 -0.0322 17 FE2 2py 0.0002 0.0106 -0.0004 -0.0147 -0.0366 -0.0267 -0.0374 -0.4199 0.0233 18 FE2 2py -0.0014 -0.2601 0.0028 -0.0212 0.0104 -0.1084 0.2715 0.2364 -0.1329 19 FE2 2py -0.0035 -0.0084 0.0038 0.0105 -0.0111 -0.2131 0.0723 0.0605 -0.0398 20 FE2 3d2- 0.0001 -0.0113 -0.0001 -0.0013 -0.0035 0.0035 0.0072 -0.0008 -0.0003 21 FE2 3d2- -0.0002 0.0643 0.0002 0.0098 0.0294 -0.0424 -0.0475 0.0073 0.0057 22 FE2 3d2- 0.0045 0.0252 -0.0039 0.0012 -0.0171 0.2582 0.2283 -0.0557 0.0200 23 FE2 3d1- 0.0001 0.0211 -0.0001 0.0001 0.0068 -0.0068 -0.0071 0.0009 0.0032 24 FE2 3d1- -0.0005 -0.1114 0.0008 -0.0143 -0.0523 0.0701 0.0516 -0.0113 -0.0232 25 FE2 3d1- 0.0016 -0.1066 -0.0017 -0.0047 0.0141 -0.5321 0.0902 0.0921 -0.0626 26 FE2 4f3- -0.9998 0.0019 0.0078 0.0002 0.0002 0.0027 0.0007 0.0000 0.0000 27 FE2 4f2- 0.0135 0.8171 -0.0005 0.0211 0.0656 0.0230 0.0008 0.0001 0.0013 28 FE2 4f1- 0.0160 -0.5656 0.0005 -0.0198 -0.0589 -0.0089 0.0109 -0.0002 -0.0018 29 H23 1s 0.0005 -0.0166 0.0004 -0.0092 -0.0080 0.0449 0.0705 -0.0249 -0.0254 30 H23 1s -0.0011 -0.0698 -0.0003 -0.0687 -0.0956 0.0250 0.0256 -0.0571 -0.0536 31 O1 2py -0.0089 -0.0003 0.0110 -0.0096 0.0013 0.0063 0.0141 0.0005 -0.0002 32 O1 2py 0.0172 0.0205 -0.0222 0.0230 0.0225 -0.0174 -0.0388 -0.0052 -0.0037 33 O1 2py -0.0123 0.0374 0.0147 -0.0018 0.0425 -0.0902 -0.1601 -0.0242 -0.0173 34 O1 3d2- -0.0031 -0.0126 0.0052 -0.0072 -0.0146 0.0018 0.0028 0.0027 0.0023 35 O1 3d1- -0.0028 -0.0047 -0.0045 0.0047 0.0023 0.0038 -0.0050 0.0043 -0.0039 36 O23 1s 0.0001 -0.2623 0.0016 -0.0141 -0.3328 -0.0669 -0.1174 0.0000 -0.0051 37 O23 1s 0.0006 -0.4584 0.0031 -0.0125 -0.6184 -0.2138 -0.3770 0.0690 0.0679 38 O23 2px -0.0163 0.0403 0.0181 0.0229 0.0445 -0.0171 -0.0291 0.0142 0.0154 39 O23 2px 0.0317 -0.1611 -0.0350 -0.0654 -0.1992 0.0754 0.1224 -0.0427 -0.0471 40 O23 2px -0.0211 -0.0207 0.0256 -0.0204 -0.0157 0.1847 0.3148 -0.0184 -0.0227 41 O23 2py 0.0091 0.0694 -0.0111 0.0197 0.0796 -0.0172 -0.0221 0.0254 0.0264 42 O23 2py -0.0175 -0.2389 0.0227 -0.0658 -0.3000 0.0960 0.1345 -0.0842 -0.0891 43 O23 2py 0.0103 0.0433 -0.0154 -0.0389 0.0570 0.1417 0.2238 -0.0806 -0.0738 44 O23 2pz -0.0001 -0.0508 -0.0001 -0.0226 0.0407 -0.0199 0.0096 -0.0003 0.0029 45 O23 2pz 0.0002 0.1916 0.0006 0.0519 -0.1879 0.1149 -0.0496 -0.0532 0.0397 46 O23 2pz 0.0127 0.0102 -0.0126 -0.0121 -0.0010 0.1242 -0.0404 -0.1573 0.1592 47 O23 3d2- 0.0032 -0.0397 -0.0048 -0.0075 -0.0603 0.0098 0.0145 -0.0043 -0.0073 48 O23 3d1- 0.0036 0.0597 0.0040 0.0092 -0.0691 0.0047 0.0008 0.0026 -0.0099 49 O23 3d0 0.0000 -0.0277 0.0001 0.0072 -0.0246 0.0152 0.0241 -0.0036 -0.0050 50 O23 3d1+ -0.0051 0.0400 -0.0074 -0.0004 -0.0425 -0.0016 0.0063 -0.0034 -0.0012 51 O23 3d2+ 0.0059 0.0082 -0.0085 -0.0042 0.0180 -0.0037 -0.0051 0.0056 0.0069 52 N12 1s 0.0000 -0.0147 -0.0064 -0.0131 0.0439 0.3224 -1.4674 -0.0044 -0.0057 53 N12 2px 0.0002 0.0016 0.0047 0.0022 0.0076 0.0207 -0.0720 -0.0008 0.0057 54 N12 2px 0.0016 0.0120 -0.0175 0.0017 -0.0241 -0.0538 -0.0040 0.0029 0.0176 55 N12 2py -0.0001 -0.0006 -0.0031 0.0004 0.0172 0.0259 -0.1111 0.0012 0.0093 56 N12 2py -0.0003 0.0217 0.0096 -0.0014 0.0015 0.0164 -0.0399 -0.0083 -0.0039 57 N12 2pz 0.0004 0.0015 -0.0006 -0.0040 0.0116 0.0313 -0.0880 0.0008 0.0078 58 N12 2pz -0.0024 0.0130 0.0038 0.0051 -0.0594 0.0391 -0.0642 -0.0193 0.0274 59 N3 2py 0.0002 -0.0017 0.0028 -0.0017 0.0022 -0.0051 0.0068 0.0013 -0.0003 60 N3 2py -0.0006 0.0009 -0.0089 -0.0020 0.0207 0.0551 -0.0166 -0.0067 -0.0172 61 N45 1s -0.0039 0.0342 -0.0002 -0.0204 -0.0324 -1.4643 -0.3316 -0.0060 -0.0037 62 N45 2px -0.0053 0.0062 -0.0001 -0.0006 0.0016 -0.0749 -0.0115 0.0055 -0.0011 63 N45 2px 0.0164 -0.0187 -0.0002 -0.0023 0.0058 0.0281 -0.0568 0.0165 0.0040 64 N45 2py 0.0030 0.0160 0.0000 -0.0011 0.0000 -0.1104 -0.0231 0.0093 0.0005 65 N45 2py -0.0100 -0.0109 0.0007 0.0015 0.0199 -0.0534 -0.0064 -0.0070 -0.0065 66 N45 2pz 0.0003 -0.0097 -0.0003 0.0019 -0.0013 0.0943 0.0100 -0.0076 -0.0003 67 N45 2pz -0.0032 0.0577 0.0021 0.0018 -0.0081 0.0765 -0.0124 -0.0286 0.0209 68 N6 2py -0.0030 0.0024 0.0000 -0.0001 -0.0014 0.0088 -0.0017 -0.0001 0.0012 69 N6 2py 0.0109 0.0116 -0.0019 0.0029 0.0050 -0.0481 0.0464 -0.0178 -0.0066 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1171 2.3331 0.4625 0.9245 1.8353 3.6692 0.0627 0.0314 0.0628 0.0313 2px 2.0934 2.2100 0.0000 0.0000 1.5410 3.6354 0.6092 0.3507 0.5691 1.1756 2pz 2.2712 2.4587 0.0000 0.0000 1.6570 3.2901 1.2639 1.5775 1.1582 0.5883 3d0 1.9542 1.0543 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1113 1.2396 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0427 1.1059 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0936 2.1924 0.0000 0.0000 1.9134 3.2581 1.8362 -0.0149 1.7421 -0.0182 3d2- 1.0311 1.1052 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1229 1.2294 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8380 14.9290 0.4625 0.9245 6.9536 13.8666 3.7720 1.9447 3.5322 1.7769 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18154578 0.00000000 -4.04481231 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.18041194 0.00000000 -2.06060002 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.37215512 0.00000000 0.92778501 -214.36498192 0.00000000 -453.85132850 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.32602613 0.00000000 0.92770877 -30.32721034 0.00000000 3.08125316 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.73600009 0.00000000 1.39167752 119.74675989 0.00000000 -239.48275997 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.70304753 0.00000000 1.39156316 -16.70482386 0.00000000 33.40787139 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0009 -0.0004 0.0056 0.0120 0.0058 0.0120 0.0003 0.0001 0.0008 0.0004 2px 0.0016 0.0008 0.0000 0.0000 0.0086 0.0218 0.0052 -0.0014 0.0084 0.0170 2pz -0.0012 -0.0016 0.0000 0.0000 0.0276 0.0565 0.0076 0.0142 0.0153 0.0084 3d0 0.0125 0.9811 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 0.9647 0.9418 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9802 0.9634 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0010 0.0012 0.0000 0.0000 0.0117 0.0194 0.0138 0.0001 0.0243 0.0004 3d2- 0.9807 0.9646 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 3d1- 0.9679 0.9433 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 3.9084 4.7943 0.0056 0.0120 0.0542 0.1107 0.0269 0.0130 0.0487 0.0262 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.63 0.00 - Input processing : 0.61 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 10642.68 1.00 - transformation section : 10530.90 0.99 . AO=>MO integral transformation : 4030.72 0.38 . Fock-matrix generation : 3803.64 0.36 - CI optimization : 2.45 0.00 . construct Hdiag : 0.05 0.00 . construct Hsel : 0.16 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.01 0.00 . density matrix generation : 0.64 0.00 - orbital optimization : 109.09 0.01 3) Output section : 4.02 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.02 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10647.33 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 31.00 12196.08 33.00 12982.92 15 JOBIPH 818.26 48.00 571.93 324.00 8119.51 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 723.66 689.00 16083.84 118.00 2754.56 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 124807.0031950352.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 125621.0031982288.39 496.00 24151.72 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Fri Dec 27 15:21:37 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link JOBMIX /work1/yannick/Fe92/molcas/Fe92.JobMix Making symbolic link PT2ORB /work1/yannick/Fe92/molcas/Fe92.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe92/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe92/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe92/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe92/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe92/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe92/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe92/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe92/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe92/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe92/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe92/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe92/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe92/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe92/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe92/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe92/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe92/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe92/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe92/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe92/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe92/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe92/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe92/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe92/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe92/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe92/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe92/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe92/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe92/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe92/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe92/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe92/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe92/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe92/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe92/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe92/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe92/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe92/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe92/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe92/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Fri Dec 27 15:21:37 CET 2002 Input File: yannick.temp_interpret.27230 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 15:21:37 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Fri Dec 27 14:35:38 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.09449 4 H23 -2.45003 -4.24357 0.09449 5 O1 2.97462 0.00000 0.09449 6 O23 -1.48740 -2.57607 0.09449 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.09449 12 O23 -1.48740 2.57607 0.09449 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.673300 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Number of configuration state fnc. 6 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33552986 Approximate needs (provisional guess only): Needed for POLY3: 338400 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8472 -4.5292 -3.2719 -3.2701 -2.9704 -2.9699 -1.5515 -1.5357 -0.9660 -0.9128 1 FE1 1s -0.0002 0.4307 -0.0001 0.0000 -0.0006 -0.0008 0.0199 0.0053 -0.0386 -0.0069 2 FE1 1s -0.0003 0.7582 0.0002 0.0000 -0.0015 -0.0026 0.0418 0.0111 -0.0808 -0.0144 3 FE1 1s -0.0003 0.5166 -0.0017 -0.0002 0.0002 0.0021 0.0296 0.0083 -0.0688 -0.0122 4 FE1 1s 0.0022 0.0260 0.0084 -0.0006 -0.0022 -0.0055 -0.0638 -0.0170 0.0702 0.0036 5 FE1 1s -0.0048 -0.0145 0.0408 0.0054 0.0000 0.0019 0.0202 0.0200 -0.1130 -0.0101 6 FE1 1s -0.0001 -0.0001 0.0040 0.0004 -0.0003 -0.0016 0.0036 0.0014 0.0049 -0.0026 7 FE1 2px 0.0000 0.0000 0.0003 -0.0001 0.1023 -0.0426 0.0012 -0.0047 -0.0007 0.0061 8 FE1 2px 0.0003 0.0003 0.0019 -0.0006 0.6768 -0.2820 0.0086 -0.0327 -0.0052 0.0432 9 FE1 2px 0.0002 0.0001 0.0010 0.0002 0.3663 -0.1520 0.0031 -0.0116 -0.0030 0.0187 10 FE1 2px -0.0005 0.0000 -0.0003 -0.0044 0.0056 -0.0023 -0.0041 0.0149 0.0037 -0.0051 11 FE1 2px -0.0007 0.0002 -0.0003 -0.0009 0.0001 -0.0002 0.0012 -0.0042 0.0037 -0.0048 12 FE1 2pz 0.0000 -0.0002 -0.0010 -0.0001 -0.0422 -0.1015 -0.0052 -0.0013 0.0079 0.0008 13 FE1 2pz -0.0003 -0.0011 -0.0064 -0.0004 -0.2793 -0.6721 -0.0358 -0.0089 0.0559 0.0058 14 FE1 2pz -0.0002 0.0000 -0.0039 -0.0002 -0.1545 -0.3704 -0.0149 -0.0036 0.0235 0.0010 15 FE1 2pz -0.0004 -0.0049 -0.0122 -0.0003 -0.0012 -0.0023 0.0151 0.0043 -0.0096 0.0106 16 FE1 2pz 0.0005 0.0032 -0.0114 -0.0012 0.0007 0.0029 -0.0081 -0.0051 0.0316 0.0111 17 FE1 3d0 0.0105 -0.0001 0.0218 0.0009 -0.0067 -0.0007 0.0313 0.0315 -0.0149 -0.0507 18 FE1 3d0 0.0043 0.0047 0.0123 0.0006 -0.0033 -0.0009 0.0136 0.0130 -0.0044 -0.0203 19 FE1 3d0 0.0017 0.0025 -0.0019 -0.0007 -0.0028 -0.0062 0.0008 -0.0022 0.0176 -0.0086 20 FE1 3d1+ -0.0006 -0.0003 -0.0012 -0.0002 0.0008 0.0003 0.0015 -0.0154 -0.0018 0.0463 21 FE1 3d1+ -0.0003 -0.0004 -0.0005 0.0008 0.0014 0.0001 0.0017 -0.0111 -0.0003 0.0207 22 FE1 3d1+ 0.0010 0.0001 -0.0004 0.0010 0.0002 -0.0004 -0.0013 0.0024 -0.0002 -0.0097 23 FE1 3d2+ 0.0001 -0.0001 0.0001 -0.0001 -0.0005 0.0001 -0.0022 0.0094 0.0019 -0.0163 24 FE1 3d2+ -0.0002 -0.0001 0.0002 -0.0001 -0.0005 0.0000 -0.0012 0.0068 0.0000 -0.0047 25 FE1 3d2+ 0.0013 0.0000 -0.0007 -0.0030 0.0007 0.0001 -0.0021 0.0034 0.0012 -0.0279 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0014 -0.0023 -0.0006 -0.0002 0.0001 0.0002 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 -0.0039 0.0022 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0002 -0.0008 -0.0001 0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0007 -0.0002 0.0005 0.0001 30 FE2 1s 0.4361 0.0000 0.0014 0.0001 -0.0001 -0.0006 0.0186 0.0039 -0.0445 -0.0001 31 FE2 1s 0.7788 -0.0002 0.0018 0.0003 0.0003 -0.0002 0.0401 0.0084 -0.0970 -0.0001 32 FE2 1s 0.5032 0.0002 0.0041 0.0000 -0.0015 -0.0039 0.0293 0.0061 -0.0796 -0.0004 33 FE2 1s 0.0095 -0.0004 -0.0041 0.0004 0.0033 0.0107 -0.0917 -0.0170 0.1655 0.0036 34 FE2 1s 0.0000 0.0064 -0.0452 -0.0049 0.0003 -0.0016 -0.0051 -0.0178 0.0564 0.0103 35 FE2 1s 0.0008 0.0006 -0.0038 -0.0006 0.0000 0.0008 -0.0014 -0.0009 0.0104 0.0028 36 FE2 2px 0.0000 0.0000 0.0065 -0.1126 -0.0001 0.0001 0.0011 -0.0042 -0.0005 0.0062 37 FE2 2px 0.0001 0.0000 0.0435 -0.7484 -0.0009 0.0004 0.0076 -0.0298 -0.0033 0.0447 38 FE2 2px 0.0000 0.0000 0.0222 -0.3813 -0.0006 0.0002 0.0020 -0.0070 -0.0009 0.0097 39 FE2 2px 0.0000 0.0000 0.0006 0.0045 0.0002 -0.0003 -0.0085 0.0303 0.0037 -0.0624 40 FE2 2px 0.0002 -0.0001 -0.0006 0.0018 0.0002 0.0000 0.0006 -0.0005 -0.0001 0.0101 41 FE2 2pz -0.0005 -0.0001 0.1121 0.0065 -0.0007 -0.0013 0.0044 0.0009 -0.0059 -0.0005 42 FE2 2pz -0.0034 -0.0007 0.7452 0.0434 -0.0047 -0.0085 0.0312 0.0066 -0.0420 -0.0036 43 FE2 2pz -0.0027 -0.0005 0.3829 0.0223 -0.0024 -0.0042 0.0094 0.0020 -0.0046 -0.0019 44 FE2 2pz 0.0006 -0.0018 -0.0141 -0.0007 0.0031 0.0090 -0.0359 -0.0067 0.0138 0.0121 45 FE2 2pz 0.0004 0.0019 -0.0118 -0.0015 -0.0005 -0.0011 -0.0012 -0.0030 -0.0181 0.0047 46 FE2 3d0 0.0012 -0.0003 0.0001 0.0001 0.0000 0.0005 -0.0009 0.0007 0.0292 0.0027 47 FE2 3d0 0.0010 -0.0005 -0.0021 -0.0003 0.0019 0.0045 -0.0032 -0.0006 0.0228 0.0025 48 FE2 3d0 -0.0064 -0.0015 -0.0027 0.0036 0.0010 0.0026 0.0032 0.0030 -0.0169 0.0143 49 FE2 3d1+ 0.0000 0.0000 -0.0002 0.0028 0.0000 0.0000 -0.0050 0.0196 0.0072 -0.0878 50 FE2 3d1+ 0.0002 0.0000 -0.0003 0.0020 0.0004 -0.0002 -0.0039 0.0161 0.0044 -0.0519 51 FE2 3d1+ 0.0007 0.0000 -0.0002 0.0030 -0.0003 0.0000 -0.0016 0.0028 0.0014 -0.0394 52 FE2 3d2+ -0.0001 -0.0001 -0.0002 0.0007 0.0002 0.0000 -0.0033 0.0122 0.0040 -0.0369 53 FE2 3d2+ 0.0000 0.0000 -0.0003 0.0005 0.0002 -0.0001 -0.0025 0.0095 0.0020 -0.0207 54 FE2 3d2+ -0.0001 0.0001 -0.0001 0.0014 0.0006 -0.0002 -0.0017 0.0059 0.0067 -0.0253 55 FE2 4f0 0.0002 0.0000 0.0002 0.0000 0.0001 0.0002 0.0005 0.0002 0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0009 0.0003 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0002 -0.0001 59 H1 1s 0.0006 0.0002 0.0006 0.0002 -0.0003 0.0001 -0.0821 0.0763 -0.1410 0.1690 60 H1 1s -0.0001 -0.0009 0.0012 0.0011 -0.0006 -0.0001 -0.0025 0.0092 -0.0528 0.0741 61 H23 1s 0.0002 0.0000 -0.0002 -0.0004 0.0002 0.0002 -0.0996 -0.1220 -0.2251 -0.2072 62 H23 1s 0.0005 -0.0018 0.0022 -0.0011 0.0000 -0.0010 -0.0022 -0.0105 -0.0809 -0.0889 63 O1 1s -0.0001 -0.0006 -0.0010 0.0018 -0.0048 -0.0015 0.3305 -0.2882 -0.0128 0.0515 64 O1 1s -0.0005 -0.0010 0.0032 -0.0044 0.0050 0.0000 -0.3896 0.3432 0.0271 -0.0835 65 O1 2px 0.0002 -0.0003 -0.0011 0.0022 -0.0044 -0.0013 -0.0175 0.0261 -0.3011 0.3646 66 O1 2px -0.0003 0.0009 -0.0020 0.0011 -0.0029 -0.0014 -0.0035 0.0066 -0.2458 0.3042 67 O1 2px 0.0005 0.0022 0.0006 -0.0007 -0.0005 0.0009 -0.0218 0.0106 -0.0263 0.0544 68 O1 2pz -0.0027 -0.0008 -0.0062 0.0021 0.0053 0.0010 -0.0065 -0.0098 0.0237 0.0506 69 O1 2pz -0.0018 -0.0013 -0.0059 0.0032 0.0045 0.0006 -0.0053 -0.0096 0.0235 0.0366 70 O1 2pz 0.0014 0.0010 -0.0061 0.0018 -0.0010 -0.0020 -0.0033 -0.0028 0.0440 0.0000 71 O1 3d0 0.0000 0.0001 -0.0002 -0.0004 0.0003 -0.0005 0.0037 -0.0034 0.0066 -0.0090 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 -0.0015 -0.0004 -0.0004 0.0005 0.0016 -0.0019 73 O1 3d2+ 0.0002 0.0002 0.0008 -0.0004 0.0008 0.0006 -0.0130 0.0114 -0.0082 0.0107 74 O23 1s -0.0011 -0.0017 -0.0041 -0.0020 0.0015 -0.0071 0.3972 0.4696 -0.0090 -0.0579 75 O23 1s 0.0012 -0.0009 0.0089 0.0054 -0.0036 0.0045 -0.4648 -0.5577 0.0273 0.0982 76 O23 2px 0.0016 0.0013 0.0045 0.0007 -0.0005 0.0025 0.0121 0.0266 0.2349 0.1231 77 O23 2px 0.0018 0.0000 0.0052 -0.0013 0.0009 0.0011 0.0059 0.0083 0.1893 0.1094 78 O23 2px 0.0019 -0.0018 0.0009 -0.0036 -0.0013 -0.0006 0.0131 0.0151 0.0158 0.0012 79 O23 2py 0.0007 0.0012 0.0037 0.0027 -0.0016 0.0057 0.0180 0.0287 0.4191 0.4429 80 O23 2py 0.0017 -0.0007 0.0054 0.0018 -0.0016 0.0037 0.0065 0.0073 0.3404 0.3655 81 O23 2py -0.0010 -0.0038 0.0011 0.0000 -0.0003 -0.0016 0.0297 0.0179 0.0235 0.0686 82 O23 2pz -0.0047 -0.0012 -0.0106 -0.0028 0.0015 0.0054 -0.0122 -0.0091 0.0425 0.0097 83 O23 2pz -0.0034 -0.0021 -0.0098 -0.0046 0.0005 0.0041 -0.0097 -0.0042 0.0405 0.0119 84 O23 2pz 0.0051 0.0018 -0.0140 -0.0060 0.0001 -0.0044 -0.0052 -0.0146 0.0860 -0.0105 85 O23 3d2- 0.0004 0.0003 0.0012 0.0000 0.0005 0.0013 -0.0140 -0.0159 -0.0106 -0.0121 86 O23 3d1- -0.0007 0.0006 -0.0016 -0.0015 -0.0007 0.0019 0.0005 0.0005 -0.0026 -0.0017 87 O23 3d0 0.0001 0.0002 -0.0005 0.0004 -0.0007 -0.0005 0.0046 0.0055 0.0100 0.0105 88 O23 3d1+ -0.0004 0.0003 -0.0010 0.0000 0.0004 0.0008 0.0000 0.0000 -0.0014 -0.0004 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 0.0007 -0.0011 0.0079 0.0099 0.0069 0.0044 90 N12 1s 0.0000 0.0015 -0.0001 -0.0001 0.0005 -0.0018 -0.0019 -0.0009 0.0103 0.0046 91 N12 2px 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0015 0.0028 0.0014 -0.0224 -0.0106 92 N12 2px 0.0000 -0.0005 -0.0005 0.0004 -0.0017 0.0017 0.0053 -0.0060 -0.0176 0.0019 93 N12 2py 0.0000 0.0002 0.0001 0.0000 -0.0006 0.0026 0.0052 0.0015 -0.0393 -0.0181 94 N12 2py 0.0011 -0.0005 -0.0017 -0.0010 -0.0006 0.0015 0.0037 0.0033 -0.0251 -0.0242 95 N12 2pz 0.0003 0.0003 0.0006 0.0000 -0.0007 0.0019 0.0056 0.0021 -0.0342 -0.0157 96 N12 2pz -0.0003 -0.0012 0.0008 -0.0003 0.0006 0.0045 0.0021 0.0004 -0.0323 -0.0122 97 N3 1s 0.0000 0.0006 0.0001 0.0001 -0.0011 -0.0001 -0.0010 -0.0002 0.0042 0.0010 98 N3 2px 0.0002 0.0001 0.0004 0.0000 -0.0016 -0.0005 -0.0012 -0.0001 0.0103 0.0020 99 N3 2px 0.0000 -0.0014 0.0012 -0.0002 0.0006 0.0012 0.0002 -0.0005 -0.0005 0.0017 100 N3 2pz -0.0001 0.0001 -0.0002 0.0000 0.0017 0.0003 0.0029 0.0010 -0.0197 -0.0049 101 N3 2pz -0.0002 -0.0017 -0.0003 0.0003 0.0040 0.0013 0.0023 0.0015 -0.0209 -0.0074 102 N45 1s 0.0013 -0.0001 -0.0023 -0.0013 0.0002 0.0003 -0.0025 -0.0014 0.0229 0.0075 103 N45 2px 0.0006 0.0003 0.0021 0.0007 -0.0003 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-0.7136 -0.8896 -0.7953 -1.2015 1 FE1 1s 0.0254 -0.0007 -0.0400 -0.0100 -0.0081 -0.0036 0.0041 -0.0006 -0.0060 -0.0038 2 FE1 1s 0.0571 -0.0012 -0.0751 -0.0191 -0.0150 -0.0081 0.0059 -0.0013 -0.0125 -0.0073 3 FE1 1s 0.0335 -0.0025 -0.1113 -0.0264 -0.0243 -0.0119 0.0128 -0.0012 -0.0119 -0.0135 4 FE1 1s 0.0125 0.0160 0.0413 0.0062 0.0136 0.2032 0.0948 0.0069 -0.0117 0.0456 5 FE1 1s -0.0798 -0.1510 0.0263 0.0424 0.0008 -0.4782 -0.1819 -0.0064 -0.0943 0.0157 6 FE1 1s 0.0696 -0.0118 -0.0125 -0.0063 -0.0149 0.0175 0.0656 -0.0021 0.0084 0.0065 7 FE1 2px 0.0005 0.0019 -0.0037 0.0086 0.0033 0.0035 -0.0037 0.0001 -0.0024 0.0001 8 FE1 2px 0.0036 0.0136 -0.0260 0.0610 0.0234 0.0247 -0.0265 0.0005 -0.0167 0.0009 9 FE1 2px 0.0026 0.0108 -0.0183 0.0258 0.0137 0.0281 -0.0329 0.0014 -0.0078 0.0003 10 FE1 2px -0.0041 -0.0415 0.0169 -0.0858 0.0211 -0.0016 0.0018 0.0029 0.0170 -0.0024 11 FE1 2px -0.0065 0.0393 0.0731 -0.0259 -0.0772 -0.1371 0.1546 -0.0096 0.0089 -0.0031 12 FE1 2pz -0.0022 0.0001 -0.0065 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0.0060 0.0201 0.0108 0.0001 -0.0069 -0.2155 48 FE2 3d0 -0.1532 -0.0305 0.0729 0.0241 0.0455 -0.1347 -0.0392 0.0055 -0.0243 -0.0017 49 FE2 3d1+ -0.0018 0.0766 -0.0009 0.0610 -0.0496 0.0067 -0.0061 0.0262 -0.0014 0.0836 50 FE2 3d1+ 0.0011 0.0868 0.0056 0.0321 -0.0472 0.0059 -0.0060 0.0033 -0.0008 0.0186 51 FE2 3d1+ -0.0017 0.2020 0.0239 0.0101 -0.1347 -0.0536 0.0500 -0.0185 -0.0131 -0.0050 52 FE2 3d2+ 0.0009 0.0692 -0.0176 0.0697 0.0267 -0.0194 0.0289 0.0055 -0.0011 -0.1070 53 FE2 3d2+ 0.0003 0.0702 -0.0087 0.0383 0.0099 -0.0163 0.0213 0.0001 0.0016 -0.0248 54 FE2 3d2+ 0.0165 0.0445 -0.0158 0.0558 0.0476 0.0736 -0.0766 0.0019 0.0080 0.0056 55 FE2 4f0 0.0000 0.0009 0.0012 0.0002 0.0001 0.0018 0.0012 0.0000 -0.0002 0.0011 56 FE2 4f1+ 0.0002 -0.0012 0.0002 -0.0005 0.0004 0.0001 0.0000 0.0003 0.0002 -0.0001 57 FE2 4f2+ 0.0005 -0.0006 -0.0004 0.0014 0.0019 -0.0005 0.0010 0.0000 0.0004 0.0002 58 FE2 4f3+ -0.0001 0.0001 -0.0009 -0.0002 -0.0002 -0.0013 -0.0009 0.0000 -0.0008 -0.0003 59 H1 1s 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O1 3d0 -0.0003 -0.0015 -0.0026 0.0019 0.0019 -0.0037 0.0001 -0.0015 0.0020 0.0000 72 O1 3d1+ 0.0021 -0.0034 -0.0026 0.0001 0.0023 0.0019 -0.0011 0.0008 -0.0008 0.0004 73 O1 3d2+ 0.0010 0.0004 0.0013 0.0008 -0.0009 0.0013 0.0006 0.0002 -0.0031 -0.0004 74 O23 1s 0.0338 0.0105 0.0361 -0.0074 0.0357 -0.0082 -0.0261 0.0060 0.0384 -0.0088 75 O23 1s -0.0314 0.0388 -0.0575 0.0222 -0.0756 0.0507 -0.0422 -0.0180 -0.0162 0.0177 76 O23 2px -0.0615 -0.1779 0.0615 -0.0002 -0.6460 0.1961 -0.2382 -0.0753 -0.0885 -0.0003 77 O23 2px -0.0374 -0.1176 0.0596 0.0037 -0.5350 0.1729 -0.2255 -0.0786 -0.0627 0.0036 78 O23 2px 0.0322 0.2041 -0.0188 0.0193 -0.1007 0.1722 -0.2387 -0.0094 -0.0005 0.0068 79 O23 2py -0.0661 0.1288 -0.1620 0.0126 0.2440 -0.1086 0.1090 0.0438 -0.0147 0.0403 80 O23 2py -0.0394 0.1273 -0.1082 0.0189 0.2020 -0.1052 0.0575 0.0420 0.0045 0.0438 81 O23 2py 0.0097 -0.0014 0.0166 -0.0004 0.0274 -0.0646 0.0466 0.0028 0.0370 0.0067 82 O23 2pz -0.1987 0.0350 0.1384 0.4951 -0.0046 0.3882 0.3188 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-0.0692 0.0341 0.3892 -0.0320 0.0118 -0.0044 0.0104 95 N12 2pz 0.0563 0.0156 -0.3406 -0.0520 0.0325 0.3056 -0.0274 0.0055 -0.0160 0.0101 96 N12 2pz 0.0536 -0.0014 -0.4255 -0.0754 0.0211 0.3595 -0.0032 0.0151 0.0184 0.0145 97 N3 1s -0.0063 0.0041 0.0232 0.0159 0.0382 0.0248 -0.0837 0.0023 -0.0006 -0.0019 98 N3 2px -0.0192 0.0124 0.0664 0.0434 0.1031 0.0685 -0.2224 0.0103 -0.0106 -0.0041 99 N3 2px -0.0258 0.0149 0.0105 0.0367 0.1041 0.0873 -0.2427 0.0148 -0.0014 -0.0040 100 N3 2pz 0.0341 -0.0255 -0.1136 -0.0843 -0.2036 -0.1377 0.4461 -0.0169 0.0031 0.0100 101 N3 2pz 0.0345 -0.0150 -0.1510 -0.0995 -0.2574 -0.1726 0.5550 -0.0318 0.0120 0.0123 102 N45 1s 0.0896 -0.0773 0.0275 0.0104 0.0299 0.0225 0.0193 0.0014 0.0121 0.0041 103 N45 2px -0.2218 0.1916 -0.0674 -0.0195 -0.0702 -0.0587 -0.0481 -0.0038 -0.0315 -0.0094 104 N45 2px -0.1953 0.3204 -0.0241 -0.0556 -0.1289 -0.0789 -0.0363 -0.0076 -0.0360 -0.0100 105 N45 2py -0.3827 0.3440 -0.1118 -0.0494 -0.1282 -0.0984 -0.0884 -0.0052 -0.0543 -0.0149 106 N45 2py -0.3151 0.2889 -0.0751 -0.0108 -0.0788 -0.0869 -0.0952 -0.0047 -0.0472 -0.0130 107 N45 2pz 0.3085 -0.2842 0.0872 0.0383 0.1003 0.0749 0.0661 0.0038 0.0415 0.0186 108 N45 2pz 0.3523 -0.3139 0.1400 0.0472 0.1635 0.1388 0.1144 0.0106 0.0764 0.0148 109 N6 1s 0.0482 0.0727 0.0223 0.0005 -0.0200 0.0157 0.0030 -0.0019 0.0052 0.0015 110 N6 2px 0.2381 0.3666 0.1082 -0.0007 -0.0987 0.0819 0.0139 -0.0090 0.0272 0.0061 111 N6 2px 0.2116 0.4244 0.0866 -0.0079 -0.1166 0.0947 0.0070 -0.0122 0.0271 0.0071 112 N6 2pz 0.1657 0.2637 0.0737 -0.0033 -0.0679 0.0534 0.0076 -0.0054 0.0181 0.0068 113 N6 2pz 0.1836 0.2880 0.1034 0.0048 -0.0862 0.0673 0.0390 -0.0087 0.0277 0.0045 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8422 -1.2060 -1.1354 -0.2007 -0.1739 -0.1630 -0.1416 -0.1311 -0.1049 -0.0902 1 FE1 1s 0.0020 -0.0007 0.0000 0.0059 0.0172 0.0009 0.0001 0.0001 -0.0022 0.0229 2 FE1 1s 0.0052 -0.0011 -0.0001 0.0167 0.0365 0.0011 0.0040 0.0001 -0.0064 0.0510 3 FE1 1s 0.0011 -0.0027 0.0004 -0.0026 0.0407 0.0060 -0.0135 0.0014 0.0022 0.0476 4 FE1 1s 0.0068 0.0097 -0.0105 -0.0268 -0.3683 -0.0532 0.1035 -0.0680 -0.0744 -0.6666 5 FE1 1s -0.0259 -0.0198 0.0515 -1.8843 1.9543 0.3967 0.3612 0.2755 3.2143 0.4696 6 FE1 1s -0.0091 -0.0008 0.0021 -0.0846 -0.6043 -0.0285 -0.9192 -0.1075 3.3336 2.2011 7 FE1 2px -0.0017 -0.0008 -0.0002 0.0001 0.0000 -0.0017 -0.0002 -0.0020 -0.0004 -0.0007 8 FE1 2px -0.0127 -0.0055 -0.0015 0.0007 0.0001 -0.0124 -0.0011 -0.0143 -0.0030 -0.0048 9 FE1 2px 0.0055 -0.0015 -0.0016 0.0010 -0.0039 0.0106 -0.0020 0.0009 -0.0030 -0.0076 10 FE1 2px 0.0295 0.0032 0.0392 -0.0067 0.0414 -0.2805 0.0012 -0.0858 0.0045 0.0820 11 FE1 2px -0.0440 -0.0008 -0.0091 -0.0417 0.0111 -0.1997 -0.3128 2.2030 -0.0119 0.0782 12 FE1 2pz 0.0004 -0.0001 0.0000 -0.0011 0.0005 0.0002 0.0032 0.0003 0.0027 -0.0003 13 FE1 2pz 0.0032 -0.0004 0.0001 -0.0082 0.0038 0.0015 0.0233 0.0022 0.0197 -0.0019 14 FE1 2pz 0.0002 0.0002 0.0003 -0.0099 -0.0168 -0.0021 -0.0108 -0.0023 -0.0002 -0.0252 15 FE1 2pz -0.0133 -0.0086 0.0036 0.0345 0.1961 0.0339 0.1932 0.0679 0.1244 0.3401 16 FE1 2pz 0.0152 0.0029 -0.0099 0.6208 -0.7763 -0.1714 -1.1940 -0.2256 -2.4450 -1.4333 17 FE1 3d0 0.1170 0.0059 -0.0061 0.0006 0.0209 0.0042 0.0241 0.0033 0.0169 0.0294 18 FE1 3d0 0.0404 0.0033 -0.0023 0.0141 0.0032 0.0044 0.0112 0.0015 -0.0092 0.0156 19 FE1 3d0 0.0298 0.0081 -0.0102 0.1206 -0.1489 -0.0621 0.0632 -0.0275 0.0278 -0.0728 20 FE1 3d1+ 0.8033 -0.0244 0.0096 -0.0004 -0.0026 0.0090 -0.0073 -0.0190 -0.0065 -0.0052 21 FE1 3d1+ 0.2530 -0.0098 0.0010 -0.0003 -0.0021 0.0176 -0.0060 0.0044 -0.0038 -0.0030 22 FE1 3d1+ -0.1062 0.0035 -0.0447 0.0061 -0.0286 0.0514 0.1012 -0.3662 0.0336 -0.0924 23 FE1 3d2+ -0.3623 -0.0049 0.0248 -0.0005 0.0026 -0.0159 0.0058 -0.0009 0.0049 0.0021 24 FE1 3d2+ -0.1031 -0.0024 0.0124 -0.0013 0.0060 -0.0061 -0.0001 -0.0103 0.0011 0.0127 25 FE1 3d2+ 0.0427 0.0076 -0.0398 0.0046 -0.0482 -0.0876 0.0133 0.2021 0.0137 -0.1636 26 FE1 4f0 -0.0003 0.0001 0.0000 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0004 0.0006 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 28 FE1 4f2+ -0.0005 0.0001 0.0001 0.0000 -0.0001 -0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0003 0.0000 30 FE2 1s -0.0023 0.0004 -0.0002 0.0182 0.0151 -0.0001 -0.0122 0.0010 -0.0186 0.0356 31 FE2 1s -0.0050 0.0006 -0.0002 0.0450 0.0338 0.0003 -0.0237 0.0028 -0.0424 0.0838 32 FE2 1s -0.0027 0.0019 -0.0019 0.0257 0.0339 -0.0024 -0.0420 0.0010 -0.0423 0.0693 33 FE2 1s 0.0016 -0.0129 0.0125 -0.2807 -0.1800 -0.0057 0.1534 -0.0232 0.3283 -0.5061 34 FE2 1s 0.0293 0.0211 -0.0496 1.5898 -1.5538 -0.4061 -1.1794 -0.3116 -2.5021 -2.6951 35 FE2 1s 0.0054 0.0012 -0.0034 -0.4799 -0.2226 -0.0196 1.2154 0.1108 -3.8459 -0.5984 36 FE2 2px -0.0001 -0.0006 0.0018 -0.0002 0.0005 -0.0038 -0.0002 0.0000 0.0003 0.0001 37 FE2 2px -0.0004 -0.0041 0.0135 -0.0011 0.0040 -0.0280 -0.0014 0.0001 0.0024 0.0005 38 FE2 2px 0.0009 0.0014 -0.0096 -0.0018 0.0015 0.0032 -0.0046 0.0119 0.0008 -0.0001 39 FE2 2px -0.0336 0.0064 -0.0302 0.0364 -0.0256 -0.1093 0.0918 -0.2324 -0.0176 0.0286 40 FE2 2px 0.0069 -0.0027 0.0643 -0.0519 -0.0137 1.7378 0.0046 -1.2764 -0.0056 -0.0578 41 FE2 2pz -0.0009 0.0000 0.0001 -0.0021 0.0022 0.0002 -0.0011 -0.0003 0.0006 0.0005 42 FE2 2pz -0.0063 -0.0002 0.0007 -0.0156 0.0161 0.0017 -0.0081 -0.0023 0.0048 0.0038 43 FE2 2pz -0.0026 0.0010 0.0003 0.0323 -0.0001 0.0025 0.0135 0.0007 -0.0201 0.0292 44 FE2 2pz 0.0006 -0.0084 -0.0009 -0.3542 0.0931 -0.0368 -0.2746 0.0020 0.1575 -0.2507 45 FE2 2pz 0.0065 0.0045 -0.0109 1.3741 -1.3253 -0.0633 0.7918 0.0223 -1.8020 -0.7512 46 FE2 3d0 -0.0034 -0.1353 0.0035 0.0180 -0.0159 0.0004 0.0175 0.0007 -0.0186 -0.0073 47 FE2 3d0 0.0003 -0.0324 -0.0004 -0.0011 0.0022 -0.0003 0.0143 -0.0031 0.0014 -0.0078 48 FE2 3d0 -0.0138 -0.0078 0.0264 -0.1594 0.1203 0.0549 0.0039 0.1161 0.2230 0.1453 49 FE2 3d1+ -0.0095 -0.5300 0.7367 0.0015 -0.0024 0.0193 0.0024 -0.0212 -0.0030 -0.0013 50 FE2 3d1+ -0.0032 -0.1208 0.1478 0.0000 0.0015 -0.0130 0.0001 -0.0035 0.0003 0.0046 51 FE2 3d1+ -0.0395 0.0224 -0.1082 -0.0208 0.0061 0.2606 0.0361 -0.2355 0.0319 0.0098 52 FE2 3d2+ 0.0140 0.7258 0.5387 0.0008 0.0002 -0.0105 0.0013 -0.0049 0.0007 -0.0063 53 FE2 3d2+ -0.0013 0.1645 0.1063 -0.0034 0.0048 -0.0110 -0.0008 0.0073 0.0037 0.0055 54 FE2 3d2+ 0.0361 -0.0151 -0.0457 0.0275 -0.0418 0.1584 0.0056 -0.1646 -0.0351 -0.0867 55 FE2 4f0 0.0001 0.0002 -0.0002 -0.0001 -0.0006 0.0001 0.0006 -0.0001 -0.0002 -0.0009 56 FE2 4f1+ 0.0000 0.0005 -0.0006 0.0000 0.0000 0.0002 -0.0001 -0.0001 -0.0001 0.0004 57 FE2 4f2+ 0.0001 -0.0009 -0.0010 -0.0001 0.0000 -0.0005 0.0001 0.0006 0.0000 -0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 -0.0001 0.0005 59 H1 1s -0.0209 -0.0066 0.0224 -0.0071 -0.0190 0.0028 0.0181 0.0091 0.0210 -0.0320 60 H1 1s -0.0412 -0.0034 0.0386 0.0382 0.0589 0.0625 -0.0393 0.0057 -0.0850 0.1364 61 H23 1s 0.0244 0.0024 -0.0232 -0.0158 -0.0339 -0.0036 0.0334 -0.0058 0.0386 -0.0704 62 H23 1s 0.0420 0.0024 -0.0386 0.1038 0.0686 -0.0381 -0.0092 -0.0072 -0.1603 0.2962 63 O1 1s -0.0421 -0.0033 0.0407 -0.0217 -0.0447 0.0314 0.0285 0.0255 0.0277 -0.0483 64 O1 1s 0.0694 -0.0016 -0.0532 0.0764 0.1433 -0.1699 -0.0745 -0.1175 -0.1032 0.1985 65 O1 2px -0.0459 -0.0125 0.0591 0.0163 0.0258 -0.0464 -0.0049 -0.0441 -0.0158 0.0051 66 O1 2px -0.0559 -0.0128 0.0601 -0.0117 0.0282 -0.0968 -0.0325 -0.0830 -0.0098 -0.0157 67 O1 2px -0.0019 -0.0015 -0.0050 -0.1392 -0.1975 -0.3678 0.1338 -0.1006 0.2737 -0.4444 68 O1 2pz 0.0445 0.0258 0.0891 -0.0211 -0.0009 0.0435 0.0333 -0.0449 0.0082 -0.0272 69 O1 2pz 0.0517 0.0246 0.0773 -0.0312 -0.0107 0.0621 0.0555 -0.0556 0.0220 -0.0576 70 O1 2pz 0.0673 0.0018 0.0397 0.2222 -0.1504 0.1911 -0.0891 -0.5113 -0.2492 -0.0135 71 O1 3d0 0.0010 0.0004 -0.0015 -0.0007 -0.0006 0.0036 -0.0018 0.0020 -0.0008 -0.0002 72 O1 3d1+ 0.0037 -0.0002 0.0018 0.0011 -0.0011 -0.0010 -0.0005 0.0012 -0.0007 -0.0003 73 O1 3d2+ -0.0023 -0.0005 0.0017 0.0011 0.0022 -0.0030 -0.0009 -0.0022 -0.0006 0.0007 74 O23 1s 0.0416 0.0020 -0.0399 -0.0412 -0.0814 -0.0332 0.0585 -0.0192 0.0505 -0.1100 75 O23 1s -0.0763 0.0049 0.0538 0.1441 0.2427 0.1724 -0.2048 0.0989 -0.2168 0.3906 76 O23 2px -0.0018 0.0876 0.0338 -0.0129 -0.0055 -0.0843 0.0107 -0.0645 0.0085 0.0148 77 O23 2px -0.0069 0.0826 0.0294 0.0133 0.0019 -0.0475 0.0305 -0.0437 -0.0030 0.0610 78 O23 2px 0.0573 0.0103 -0.0725 0.2548 0.0309 -0.5862 0.1978 -0.2911 -0.2224 0.2554 79 O23 2py -0.0536 -0.0564 0.0488 -0.0230 -0.0448 -0.0105 0.0296 -0.0070 0.0271 -0.0517 80 O23 2py -0.0708 -0.0528 0.0497 0.0304 -0.0404 -0.0696 0.1064 -0.0524 0.0173 -0.0070 81 O23 2py -0.0521 -0.0047 0.0295 0.2744 0.3648 0.0031 -0.0525 0.0462 -0.4040 1.2836 82 O23 2pz -0.0732 -0.0063 -0.0871 -0.0429 0.0038 -0.0360 0.0638 0.0470 0.0291 -0.0530 83 O23 2pz -0.0713 -0.0084 -0.0768 -0.0666 -0.0059 -0.0428 0.0897 0.0553 0.0521 -0.1050 84 O23 2pz -0.0375 0.0240 -0.0871 0.3579 -0.2239 -0.4956 -0.2747 0.3174 -0.3567 -0.0297 85 O23 3d2- 0.0022 -0.0002 -0.0017 0.0016 0.0031 0.0039 -0.0024 0.0024 -0.0008 0.0017 86 O23 3d1- 0.0028 -0.0003 0.0016 -0.0019 0.0020 0.0000 -0.0005 0.0003 0.0001 0.0002 87 O23 3d0 -0.0016 -0.0003 0.0017 -0.0010 -0.0004 -0.0039 -0.0027 -0.0024 -0.0014 -0.0012 88 O23 3d1+ 0.0013 -0.0002 0.0007 -0.0013 0.0012 -0.0012 0.0002 0.0027 0.0007 0.0005 89 O23 3d2+ -0.0020 -0.0006 0.0004 -0.0010 -0.0019 0.0005 0.0013 0.0005 0.0006 0.0003 90 N12 1s -0.0107 -0.0013 -0.0011 0.0082 0.0290 -0.0037 0.0255 -0.0048 0.0114 0.0352 91 N12 2px 0.0358 0.0028 0.0029 -0.0097 -0.0187 0.0193 0.0050 0.0615 0.0098 -0.0245 92 N12 2px 0.0822 0.0022 0.0139 0.0061 0.0109 0.0012 0.0617 -0.0150 0.0484 0.0324 93 N12 2py 0.0549 0.0051 0.0023 -0.0159 -0.0296 0.0008 0.0249 -0.0397 0.0179 -0.0661 94 N12 2py 0.0946 0.0084 -0.0096 0.0142 -0.0217 -0.0234 0.1579 -0.1406 0.1071 -0.1305 95 N12 2pz 0.0486 0.0036 0.0020 -0.0048 -0.0402 -0.0056 -0.0698 -0.0238 -0.0726 -0.0958 96 N12 2pz 0.0807 0.0028 0.0100 -0.0126 -0.0099 -0.0011 -0.0252 -0.0801 -0.0694 -0.0861 97 N3 1s 0.0120 0.0010 0.0010 0.0041 0.0124 0.0076 0.0069 0.0095 0.0029 0.0157 98 N3 2px 0.0288 0.0028 0.0020 0.0067 -0.0013 0.0077 -0.0363 0.0012 -0.0324 -0.0173 99 N3 2px 0.0707 0.0030 0.0022 -0.0093 -0.0303 -0.0130 -0.0911 -0.1503 -0.0944 -0.0747 100 N3 2pz -0.0786 -0.0047 -0.0040 -0.0100 -0.0192 -0.0138 0.0046 0.0082 -0.0041 -0.0514 101 N3 2pz -0.1380 -0.0044 -0.0120 -0.0241 -0.0032 -0.0118 0.0490 0.0774 0.0342 -0.0617 102 N45 1s -0.0005 -0.0013 0.0162 0.0466 0.0023 -0.0149 0.0069 0.0050 -0.0275 0.0416 103 N45 2px 0.0003 0.0073 -0.0476 -0.0176 -0.0318 0.1067 0.0231 -0.0361 0.0119 -0.0282 104 N45 2px -0.0145 0.0069 -0.0908 0.0296 -0.0647 0.1214 0.1138 -0.0422 -0.0018 0.0312 105 N45 2py 0.0035 0.0025 -0.0822 -0.0299 -0.0429 -0.0488 0.0402 0.0456 0.0458 -0.1087 106 N45 2py 0.0091 0.0015 -0.0878 0.0687 -0.1137 -0.1409 0.1711 0.1468 0.0390 -0.1930 107 N45 2pz -0.0023 -0.0052 0.0678 0.1013 -0.0429 0.0021 0.0775 0.0208 -0.1157 0.0564 108 N45 2pz -0.0009 -0.0093 0.1080 0.0504 0.0617 0.0304 -0.0189 0.0853 -0.1987 0.2536 109 N6 1s -0.0009 0.0022 -0.0168 0.0236 -0.0012 0.0158 0.0036 0.0003 -0.0154 0.0196 110 N6 2px -0.0036 0.0097 -0.0957 0.0185 0.0230 0.0086 -0.0241 0.0183 -0.0256 0.0508 111 N6 2px -0.0007 0.0129 -0.1398 -0.0148 0.0508 -0.1034 -0.0954 0.0524 -0.0413 0.0618 112 N6 2pz -0.0021 0.0092 -0.0679 0.0517 -0.0241 0.0003 0.0451 -0.0010 -0.0579 0.0397 113 N6 2pz -0.0116 0.0100 -0.0956 0.0326 0.0096 -0.0358 0.0378 0.0070 -0.0890 0.1285 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0790 -0.0568 -0.0442 -0.0330 -0.0282 -0.0178 -0.0048 0.0089 0.0133 0.0301 1 FE1 1s 0.0031 -0.0013 -0.0003 -0.0013 -0.0055 -0.0081 0.0006 -0.0211 -0.0095 -0.0010 2 FE1 1s 0.0064 -0.0026 0.0019 0.0000 -0.0109 -0.0174 -0.0007 -0.0403 -0.0006 0.0080 3 FE1 1s 0.0083 -0.0042 -0.0114 -0.0143 -0.0167 -0.0184 0.0071 -0.0744 -0.1002 -0.0428 4 FE1 1s -0.1484 -0.0175 0.3537 0.1142 -0.4474 -0.1654 0.5555 0.0989 2.1208 0.8513 5 FE1 1s -0.2003 0.2186 3.8546 -0.0925 2.7405 0.4965 0.6328 5.1584 -1.0302 -2.0807 6 FE1 1s 0.2417 0.3077 1.9518 0.2212 0.5538 0.2809 -0.2003 2.0167 0.2212 -0.4466 7 FE1 2px 0.0023 0.0006 0.0005 -0.0012 0.0008 0.0023 -0.0012 -0.0001 0.0008 -0.0016 8 FE1 2px 0.0166 0.0041 0.0033 -0.0085 0.0060 0.0169 -0.0089 -0.0009 0.0055 -0.0114 9 FE1 2px 0.0192 -0.0003 0.0018 -0.0165 -0.0036 0.0036 0.0032 0.0131 0.0008 0.0072 10 FE1 2px -0.4919 -0.2002 -0.0210 0.3758 -0.0056 0.2054 -0.0799 -0.0460 0.0211 -0.0503 11 FE1 2px -0.0041 1.2029 0.0337 0.1131 0.4259 0.5271 -0.3378 -0.9828 0.3314 -0.9937 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0002 0.0012 -0.0031 0.0043 -0.0063 0.0064 -0.0001 13 FE1 2pz -0.0049 -0.0060 -0.0011 -0.0011 0.0086 -0.0226 0.0311 -0.0455 0.0464 -0.0010 14 FE1 2pz -0.0088 -0.0062 0.0047 0.0053 0.0430 -0.0143 0.0219 0.0133 -0.0152 -0.0116 15 FE1 2pz 0.0871 0.0308 -0.3115 -0.1567 -0.2631 0.2171 -0.7220 -0.5242 -0.3195 -0.0314 16 FE1 2pz -0.1974 -0.3199 -1.2640 -0.1333 -1.1391 -0.5283 0.7044 -3.7344 0.5687 1.2624 17 FE1 3d0 0.0045 0.0010 0.0120 -0.0010 -0.0373 -0.0098 0.0467 -0.0733 -0.0742 0.0183 18 FE1 3d0 0.0032 0.0019 0.0269 -0.0007 -0.0314 -0.0103 0.0818 -0.0192 -0.0061 -0.0032 19 FE1 3d0 0.0105 0.0311 -0.3562 0.2503 0.4762 0.0007 -0.3568 0.9413 -0.4210 0.0777 20 FE1 3d1+ -0.0138 -0.0286 0.0018 0.0077 0.0073 0.0671 -0.0033 0.0102 0.0055 0.0035 21 FE1 3d1+ 0.0142 0.0028 0.0012 -0.0020 0.0163 0.0436 -0.0022 -0.0025 0.0003 -0.0005 22 FE1 3d1+ 0.1546 -0.0031 -0.0162 0.0859 -0.2875 -0.2074 0.1678 0.2665 0.0077 0.3133 23 FE1 3d2+ 0.0109 0.0172 -0.0016 -0.0066 0.0164 0.0380 0.0089 -0.0265 -0.0004 -0.0136 24 FE1 3d2+ -0.0154 -0.0260 0.0020 -0.0124 0.0266 0.0300 -0.0078 -0.0289 -0.0056 -0.0233 25 FE1 3d2+ 0.2833 0.5827 -0.0352 0.3746 -0.2854 -0.0689 0.1776 0.1723 0.1007 0.2916 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0009 -0.0024 0.0005 -0.0005 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 -0.0003 -0.0001 0.0003 -0.0006 28 FE1 4f2+ -0.0003 0.0002 0.0000 -0.0004 -0.0002 -0.0015 0.0001 0.0006 -0.0006 0.0006 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 -0.0005 -0.0003 -0.0007 0.0006 0.0013 0.0003 30 FE2 1s 0.0012 -0.0022 0.0057 0.0080 0.0449 0.0012 -0.0561 -0.0303 -0.0393 0.0886 31 FE2 1s 0.0043 -0.0052 0.0063 0.0169 0.1016 0.0018 -0.1111 -0.0598 -0.0729 0.1869 32 FE2 1s -0.0045 -0.0045 0.0400 0.0246 0.1116 0.0065 -0.2011 -0.1094 -0.1619 0.2742 33 FE2 1s -0.0399 -0.0237 -0.1775 0.0030 -0.1135 -0.3022 2.2101 1.0412 2.0485 -1.8970 34 FE2 1s -0.3164 -0.4009 -3.5017 0.1277 -1.5499 -0.5968 -1.8752 -6.4540 -1.8096 3.0272 35 FE2 1s 0.0870 -0.2057 -2.1362 -0.2605 -1.0476 -0.1145 0.1917 -1.6490 0.0925 0.2163 36 FE2 2px 0.0020 -0.0001 -0.0001 -0.0043 0.0038 0.0042 -0.0014 -0.0040 0.0002 -0.0064 37 FE2 2px 0.0143 -0.0007 -0.0006 -0.0313 0.0283 0.0311 -0.0101 -0.0294 0.0012 -0.0472 38 FE2 2px 0.0059 0.0059 -0.0013 0.0044 0.0166 0.0243 -0.0068 -0.0195 0.0040 -0.0270 39 FE2 2px -0.3019 -0.3530 0.0180 -0.0172 -0.3643 -0.4341 0.1795 0.4809 -0.1003 0.6412 40 FE2 2px 1.1541 -0.3926 0.1021 -1.4941 0.5610 -0.4790 -0.2370 -0.0915 -0.1709 -0.4023 41 FE2 2pz 0.0013 0.0009 -0.0020 -0.0021 -0.0111 0.0025 -0.0016 0.0016 -0.0029 -0.0044 42 FE2 2pz 0.0097 0.0065 -0.0145 -0.0155 -0.0815 0.0181 -0.0121 0.0114 -0.0212 -0.0324 43 FE2 2pz 0.0088 0.0045 -0.0015 -0.0005 -0.0158 0.0052 0.0166 0.0474 0.0075 -0.0070 44 FE2 2pz -0.1729 -0.1224 0.0785 0.0879 0.7652 -0.2171 -0.1468 -1.1199 0.2495 0.5963 45 FE2 2pz 0.1415 -0.1304 -2.9886 -0.4378 -2.1213 0.1343 -1.2384 -2.4824 -0.3144 0.5880 46 FE2 3d0 -0.0031 0.0038 0.0718 0.0050 -0.0127 0.0012 0.0173 0.0109 -0.0329 0.0007 47 FE2 3d0 0.0020 0.0067 0.0356 0.0044 -0.0709 -0.0063 0.0500 0.0017 0.0433 -0.0031 48 FE2 3d0 -0.0456 -0.1436 -0.5275 -0.3288 0.8372 0.1808 -1.2222 -1.0847 -0.2164 0.0414 49 FE2 3d1+ -0.0042 0.0475 -0.0017 0.0072 -0.0026 -0.0105 0.0046 0.0052 0.0010 0.0162 50 FE2 3d1+ -0.0337 -0.0015 -0.0041 0.0088 0.0027 0.0082 -0.0009 -0.0033 -0.0017 -0.0153 51 FE2 3d1+ 0.0774 -0.3200 0.0597 -0.2547 -0.0451 -0.0851 -0.1034 -0.0471 -0.0075 -0.1475 52 FE2 3d2+ 0.0488 -0.0270 0.0059 -0.0097 0.0001 -0.0083 -0.0058 -0.0014 0.0032 -0.0020 53 FE2 3d2+ -0.0139 -0.0298 0.0051 -0.0045 0.0000 0.0099 -0.0106 -0.0111 0.0003 -0.0145 54 FE2 3d2+ 0.3343 0.3398 -0.0707 0.0899 0.0333 -0.2048 0.1450 0.1834 -0.0810 0.2164 55 FE2 4f0 -0.0008 0.0003 0.0020 0.0005 -0.0004 -0.0003 0.0015 0.0002 0.0013 -0.0004 56 FE2 4f1+ -0.0012 0.0004 0.0001 -0.0020 0.0011 0.0008 0.0001 -0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0013 -0.0012 0.0005 -0.0015 0.0006 0.0006 0.0002 -0.0001 -0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 -0.0001 -0.0001 0.0001 0.0003 0.0008 0.0008 59 H1 1s -0.0269 -0.0508 -0.0157 0.0020 0.0105 0.0146 0.0378 0.0192 0.0726 0.0015 60 H1 1s 0.2785 0.3114 0.0448 -0.1473 0.1136 -0.1126 0.1398 -0.0559 0.2749 -0.1914 61 H23 1s 0.0036 0.0394 -0.0282 0.0028 0.0529 -0.0477 0.0336 0.0080 0.1363 -0.0477 62 H23 1s -0.1890 -0.2869 0.0592 0.1221 -0.1654 0.0492 0.4176 0.1500 0.5207 -0.2409 63 O1 1s -0.0432 -0.0434 -0.0006 0.0277 -0.0120 -0.0095 0.0558 0.0282 0.0227 0.0065 64 O1 1s 0.0531 0.0386 0.0215 -0.0561 0.0357 0.0527 -0.1493 -0.1022 -0.0726 -0.0110 65 O1 2px 0.0674 0.1238 0.0296 -0.0068 -0.0431 -0.0519 0.0069 -0.0069 -0.0586 -0.0759 66 O1 2px 0.0197 0.1289 0.0338 0.0153 -0.0289 -0.0832 -0.0564 -0.0151 -0.1733 -0.1026 67 O1 2px -1.4027 -1.7404 -0.1915 0.6882 0.0128 0.3697 0.4071 0.4669 0.5515 1.0207 68 O1 2pz -0.0184 0.0148 0.0554 0.0583 -0.0872 0.0305 -0.0111 -0.0220 0.0694 -0.0377 69 O1 2pz -0.0176 0.0141 0.0831 0.0650 -0.2076 0.0363 -0.0118 -0.0330 0.1237 -0.0148 70 O1 2pz 0.2637 -0.3025 -0.4155 -0.3649 0.5782 -0.7060 0.4996 0.9335 -0.7688 0.1308 71 O1 3d0 -0.0021 0.0012 0.0004 0.0021 -0.0017 -0.0028 0.0003 0.0026 -0.0028 0.0026 72 O1 3d1+ -0.0001 -0.0011 -0.0010 -0.0004 0.0018 -0.0025 0.0059 0.0066 -0.0006 -0.0050 73 O1 3d2+ 0.0015 0.0019 -0.0013 -0.0029 0.0020 -0.0010 0.0021 0.0005 0.0099 -0.0047 74 O23 1s 0.0114 0.0367 0.0072 -0.0254 0.0420 -0.0136 0.0594 -0.0090 0.0608 -0.0960 75 O23 1s 0.0568 -0.0133 0.0332 0.0696 -0.1292 0.0277 -0.1443 0.0226 -0.1585 0.4100 76 O23 2px -0.0848 0.0267 -0.0236 -0.0884 0.1220 -0.0555 -0.1008 -0.0694 0.0580 -0.0730 77 O23 2px -0.1134 0.0295 -0.0211 -0.1323 0.1597 -0.0955 -0.1182 -0.1143 0.1614 -0.1655 78 O23 2px -0.0961 -0.1595 -0.0726 1.4062 -1.8461 0.3823 1.0309 1.4095 -0.6378 1.5560 79 O23 2py 0.0989 0.1018 -0.0470 0.0601 0.0839 -0.0713 -0.0366 -0.0127 0.0883 0.1311 80 O23 2py 0.0829 0.1194 -0.0427 0.1018 -0.0089 -0.1177 0.0379 0.0226 0.2663 0.2007 81 O23 2py -0.9952 -1.5895 0.2782 -0.2810 -1.0433 0.7968 -0.2034 0.1173 -1.1083 -0.8832 82 O23 2pz 0.0109 -0.0043 0.1107 -0.1017 -0.1468 -0.0278 0.0135 -0.0116 0.0857 -0.0499 83 O23 2pz 0.0067 0.0088 0.1647 -0.1567 -0.3082 -0.0080 -0.0062 -0.0500 0.1593 -0.0481 84 O23 2pz -0.1972 0.3656 -0.8760 1.4569 0.8343 0.1223 0.6778 0.7365 -0.6781 -0.6783 85 O23 3d2- -0.0027 -0.0041 -0.0026 0.0028 -0.0003 -0.0022 0.0051 0.0045 0.0153 -0.0030 86 O23 3d1- 0.0016 -0.0034 0.0028 -0.0004 -0.0044 -0.0020 -0.0117 -0.0059 0.0003 0.0134 87 O23 3d0 0.0021 -0.0008 0.0018 -0.0019 0.0007 0.0049 -0.0012 0.0002 -0.0037 -0.0014 88 O23 3d1+ -0.0034 0.0042 0.0006 -0.0042 -0.0010 0.0059 -0.0027 -0.0049 -0.0012 0.0091 89 O23 3d2+ -0.0028 -0.0026 0.0016 -0.0011 -0.0001 -0.0018 -0.0041 -0.0028 -0.0096 0.0010 90 N12 1s 0.0071 -0.0015 0.0041 0.0013 -0.0135 -0.0037 -0.0001 -0.0473 0.0564 0.0131 91 N12 2px -0.0521 -0.0226 -0.0137 -0.0345 -0.0254 -0.2295 0.0232 0.1165 -0.1035 0.0728 92 N12 2px -0.2688 -0.2510 -0.0917 -0.0920 0.0076 -0.6215 -0.0606 0.3300 -0.3491 0.2198 93 N12 2py 0.0146 0.0034 -0.0234 0.0468 0.0471 0.1667 0.0978 0.0205 -0.0914 0.0256 94 N12 2py 0.1236 0.1446 -0.1772 0.2575 0.0700 0.4831 0.2365 0.1273 -0.2592 0.2623 95 N12 2pz -0.0315 -0.0245 0.0338 -0.0197 -0.0054 -0.0226 -0.2020 0.2219 0.0532 -0.0797 96 N12 2pz -0.0731 -0.0715 0.1203 -0.0810 -0.0678 -0.0420 -0.5268 0.5891 0.1355 -0.3777 97 N3 1s 0.0003 0.0014 0.0018 -0.0026 -0.0102 -0.0096 0.0033 -0.0161 0.0255 0.0166 98 N3 2px 0.0118 0.0159 0.0136 0.0091 -0.0094 0.0876 -0.0341 0.0986 0.0189 0.0804 99 N3 2px -0.0041 0.0176 0.0854 0.0643 -0.0940 0.2340 0.0036 0.3152 0.0552 0.2743 100 N3 2pz 0.0102 0.0332 0.0018 0.0020 0.0334 0.0743 -0.0502 0.0892 -0.0164 -0.0325 101 N3 2pz 0.0613 0.1153 0.0299 -0.0015 0.0131 0.2021 -0.0910 0.2232 -0.0389 -0.1008 102 N45 1s 0.0033 -0.0120 -0.0020 0.0055 0.0772 -0.0024 -0.0005 0.0026 0.0134 0.0197 103 N45 2px -0.2068 0.1510 0.0336 0.2189 -0.0823 -0.0349 -0.0228 -0.0267 -0.0033 -0.1188 104 N45 2px -0.7378 0.3110 0.0888 0.6187 -0.2124 -0.0754 -0.1520 -0.0638 -0.0042 -0.4380 105 N45 2py 0.1195 -0.1229 0.0956 0.0329 -0.0972 -0.0095 0.0225 -0.0060 0.0043 -0.1283 106 N45 2py 0.4632 -0.2729 0.1922 0.0390 -0.1470 -0.0667 0.0564 0.1225 0.0155 -0.3426 107 N45 2pz 0.0774 -0.0734 0.2584 0.1369 0.2079 -0.0617 -0.0463 -0.0453 -0.0546 0.0134 108 N45 2pz 0.1570 -0.2860 0.6500 0.4446 1.4292 -0.1681 -0.5731 -0.5753 -0.3502 -0.0685 109 N6 1s -0.0021 0.0058 -0.0003 0.0136 0.0259 -0.0114 0.0070 0.0145 0.0103 0.0371 110 N6 2px 0.0153 -0.0358 -0.0441 0.1761 0.0281 -0.0436 -0.0506 -0.0017 -0.0038 0.0506 111 N6 2px 0.0310 -0.0775 -0.1008 0.5897 -0.0351 -0.2366 -0.0628 0.0492 -0.0282 0.3680 112 N6 2pz -0.1025 0.0673 0.1186 -0.0916 0.0812 0.0347 0.0521 0.0240 -0.0192 0.1016 113 N6 2pz -0.3050 0.1596 0.3060 -0.3170 0.4855 0.0726 0.0302 -0.0264 -0.1138 0.4860 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0504 0.0751 0.0907 0.1100 0.1240 0.1564 0.1625 0.1973 0.2026 0.2183 1 FE1 1s -0.0302 0.0048 0.0578 -0.0079 0.0811 -0.0414 -0.0236 -0.0006 0.0110 -0.0067 2 FE1 1s -0.0582 0.0096 0.1112 -0.0059 0.1626 -0.0547 -0.0373 0.0092 0.0113 -0.0113 3 FE1 1s -0.1019 0.0184 0.2057 -0.0721 0.2558 -0.2626 -0.1224 -0.0460 0.0802 -0.0319 4 FE1 1s 0.7701 -0.6176 -1.6799 1.4600 -0.0335 3.2213 1.3062 0.0125 -0.2524 0.1336 5 FE1 1s -1.8271 -4.2834 -5.5166 5.1022 5.6141 -6.5193 -3.0700 5.2690 1.0048 -2.1152 6 FE1 1s -0.2333 -0.5001 -0.5599 0.5603 0.3276 -0.4692 -0.2752 0.3499 -0.1005 -0.0928 7 FE1 2px 0.0021 -0.0044 0.0028 0.0025 0.0004 -0.0064 0.0138 -0.0057 -0.0056 -0.0003 8 FE1 2px 0.0150 -0.0319 0.0203 0.0178 0.0029 -0.0464 0.1005 -0.0414 -0.0405 -0.0023 9 FE1 2px 0.0164 -0.0302 0.0304 0.0247 -0.0035 -0.0336 0.0764 -0.0362 -0.0450 -0.0177 10 FE1 2px -0.2434 0.7760 -0.6560 -0.3504 0.1628 0.3904 -1.0286 0.4704 0.7675 0.2682 11 FE1 2px -0.6119 -0.4593 -0.7599 -0.6113 0.3161 -0.3376 0.8976 0.0926 -0.0901 -0.5797 12 FE1 2pz -0.0010 0.0004 0.0027 -0.0024 -0.0010 -0.0125 -0.0067 0.0008 -0.0015 -0.0003 13 FE1 2pz -0.0068 0.0027 0.0198 -0.0173 -0.0076 -0.0911 -0.0489 0.0061 -0.0106 -0.0025 14 FE1 2pz -0.0231 -0.0150 -0.0015 0.0100 0.0204 -0.0938 -0.0487 0.0369 -0.0332 -0.0061 15 FE1 2pz 0.3202 0.6260 0.1656 -0.8356 -1.7071 1.0613 0.7462 -0.6261 0.6836 0.2125 16 FE1 2pz 0.8359 1.4435 1.6533 -1.5664 -1.2257 1.5261 0.7912 -1.4569 0.0629 0.4330 17 FE1 3d0 -0.0068 -0.0188 -0.0202 0.0290 0.0600 0.0394 0.0124 -0.0688 0.0652 -0.0075 18 FE1 3d0 0.0057 -0.0514 -0.0704 0.0571 0.0509 0.0289 0.0062 -0.1007 0.0813 -0.0048 19 FE1 3d0 -0.3787 0.1617 0.8704 -0.0682 0.4094 -0.3333 -0.3494 2.3501 -2.5640 0.0795 20 FE1 3d1+ 0.0207 -0.0028 0.0009 -0.0067 0.0016 -0.0291 0.0482 -0.0081 -0.0007 -0.0345 21 FE1 3d1+ 0.0215 -0.0140 -0.0025 -0.0292 0.0056 0.0031 -0.0275 0.0167 0.0428 -0.0249 22 FE1 3d1+ -0.2639 0.1253 0.0083 0.1132 -0.0902 0.1492 -0.0815 -0.0509 -0.1228 -0.3213 23 FE1 3d2+ 0.0082 -0.0184 0.0018 0.0002 -0.0004 0.0086 -0.0297 0.0246 0.0411 0.0027 24 FE1 3d2+ 0.0270 -0.0136 0.0037 0.0146 0.0022 -0.0223 0.0077 0.0180 0.0309 0.0525 25 FE1 3d2+ -0.5407 0.1991 -0.0846 -0.0853 -0.0591 0.0772 0.3171 -0.1530 -0.6022 -0.2137 26 FE1 4f0 -0.0012 -0.0009 0.0002 0.0011 0.0020 0.0007 -0.0006 0.0016 -0.0011 -0.0001 27 FE1 4f1+ -0.0021 -0.0005 0.0001 0.0006 -0.0012 0.0003 0.0003 -0.0003 0.0003 -0.0026 28 FE1 4f2+ 0.0014 0.0006 -0.0003 -0.0004 0.0002 0.0003 -0.0009 0.0011 0.0010 0.0018 29 FE1 4f3+ -0.0001 0.0004 0.0006 0.0005 0.0017 0.0017 0.0010 -0.0007 0.0008 0.0000 30 FE2 1s -0.0133 -0.0182 -0.0183 0.0285 0.0101 0.0152 0.0028 -0.0188 -0.0043 0.0047 31 FE2 1s -0.0299 -0.0372 -0.0392 0.0653 0.0320 0.0466 0.0149 -0.0445 0.0005 0.0109 32 FE2 1s -0.0337 -0.0625 -0.0558 0.0674 -0.0188 -0.0211 -0.0335 -0.0409 -0.0597 0.0124 33 FE2 1s 0.2203 0.2605 0.2765 0.0395 1.2827 1.7992 1.0739 -0.6672 1.6559 -0.1316 34 FE2 1s 0.9494 4.4451 6.5069 -5.6562 -5.3209 4.5834 2.1978 -4.7231 -1.5387 2.0589 35 FE2 1s 0.4154 0.4896 0.3862 -0.5996 -0.6681 0.3366 0.1916 -0.5580 0.1149 0.1203 36 FE2 2px 0.0011 0.0110 0.0016 0.0163 -0.0015 -0.0013 -0.0002 -0.0038 -0.0023 -0.0031 37 FE2 2px 0.0084 0.0812 0.0115 0.1207 -0.0107 -0.0099 -0.0018 -0.0282 -0.0169 -0.0232 38 FE2 2px -0.0114 0.0545 0.0088 0.0662 -0.0137 -0.0057 0.0078 -0.0133 -0.0074 -0.0425 39 FE2 2px 0.2883 -1.2948 0.1089 -1.2973 0.1583 0.1495 -0.0552 0.2079 0.0896 0.7771 40 FE2 2px 0.9795 -0.0849 0.3772 0.4707 0.0024 0.4061 -0.8909 -0.0162 -0.0082 0.0036 41 FE2 2pz -0.0007 0.0001 0.0011 0.0037 0.0121 0.0095 0.0051 0.0053 0.0031 -0.0023 42 FE2 2pz -0.0052 0.0006 0.0080 0.0272 0.0895 0.0708 0.0381 0.0397 0.0234 -0.0170 43 FE2 2pz -0.0097 -0.0366 -0.0372 0.0577 0.0714 0.0250 0.0059 0.0197 -0.0034 -0.0083 44 FE2 2pz 0.2456 0.5968 0.4820 -0.9227 -1.3546 0.3291 0.3118 -1.4486 0.8903 0.2725 45 FE2 2pz 0.6174 1.4355 1.7353 -1.7976 -1.8158 1.2980 0.6706 -1.3855 -0.1965 0.5248 46 FE2 3d0 -0.0083 -0.0212 -0.0074 0.0213 0.0432 0.0076 -0.0075 -0.0479 0.0082 0.0016 47 FE2 3d0 0.0178 -0.0254 -0.0210 0.0225 0.0147 0.0475 0.0087 -0.0511 0.0134 0.0031 48 FE2 3d0 0.0773 1.0917 0.4982 -1.0882 -1.3134 -0.2644 0.4914 0.8534 0.9780 -0.1262 49 FE2 3d1+ -0.0139 -0.0119 -0.0182 -0.0411 0.0138 0.0061 0.0044 -0.0256 -0.0437 0.0275 50 FE2 3d1+ 0.0005 0.0387 0.0181 0.0448 -0.0060 0.0061 0.0018 -0.0302 -0.0439 0.0025 51 FE2 3d1+ 0.3538 -0.2740 -0.0854 0.1390 0.0448 -0.3289 0.1704 0.7990 1.2154 0.4645 52 FE2 3d2+ 0.0018 -0.0244 -0.0108 -0.0087 0.0013 -0.0248 0.0289 0.0386 0.0773 -0.0228 53 FE2 3d2+ 0.0202 -0.0067 0.0095 0.0312 -0.0112 -0.0295 0.0337 0.0340 0.0476 0.0335 54 FE2 3d2+ -0.1158 0.3870 0.1714 -0.1311 0.0718 0.7165 -0.9246 -0.9793 -1.7569 0.4451 55 FE2 4f0 0.0005 -0.0005 -0.0008 0.0011 -0.0004 -0.0005 -0.0007 0.0005 -0.0013 0.0003 56 FE2 4f1+ -0.0001 0.0000 0.0011 0.0016 -0.0009 0.0001 -0.0001 -0.0003 0.0004 -0.0037 57 FE2 4f2+ -0.0001 0.0009 0.0011 0.0013 -0.0007 0.0004 0.0002 -0.0008 -0.0010 -0.0028 58 FE2 4f3+ 0.0001 -0.0010 -0.0006 0.0019 0.0021 0.0019 0.0011 0.0000 0.0012 -0.0004 59 H1 1s -0.0076 -0.0035 0.0049 -0.0228 -0.0909 -0.0244 -0.0292 0.0328 -0.0063 -0.1540 60 H1 1s 0.0585 -0.0224 -0.0486 -0.2465 -0.8504 -0.2587 -0.4970 0.1204 -0.1630 -2.1321 61 H23 1s 0.0607 0.0239 -0.0354 -0.0381 -0.1157 -0.0805 -0.0143 0.0454 -0.0728 0.1685 62 H23 1s 0.4131 0.0855 -0.3733 -0.2541 -0.9953 -1.0937 -0.1714 0.1911 -0.4763 2.1840 63 O1 1s 0.0086 -0.0039 -0.0238 -0.0419 -0.0799 -0.0206 -0.0537 0.0000 0.0209 -0.0210 64 O1 1s 0.0125 0.0904 0.1684 0.4766 0.4424 0.1971 0.5693 -0.0939 -0.0391 0.1704 65 O1 2px 0.0498 -0.0139 -0.0496 -0.0424 -0.0053 -0.0196 0.0058 0.0068 0.0362 0.2189 66 O1 2px 0.0896 0.0102 -0.0611 -0.1344 0.0684 -0.0557 0.0104 0.1359 0.1070 0.7118 67 O1 2px -0.2434 0.2900 0.4624 0.4962 0.7119 0.5257 0.8455 0.3044 0.4326 1.7197 68 O1 2pz -0.0591 0.0019 -0.0456 -0.0790 0.0734 -0.0836 0.0315 0.0161 -0.0363 0.0030 69 O1 2pz -0.1038 -0.0127 -0.1919 -0.1445 0.1545 -0.1931 0.0766 0.0575 -0.0976 0.0251 70 O1 2pz 0.9739 -0.8466 2.9649 -0.4431 -0.6580 1.4709 -0.6128 -1.0109 -1.5623 0.8998 71 O1 3d0 -0.0001 0.0006 -0.0014 -0.0019 0.0086 0.0140 -0.0003 -0.0045 -0.0052 0.0065 72 O1 3d1+ 0.0013 -0.0067 0.0138 -0.0048 0.0026 -0.0036 0.0010 -0.0022 0.0002 -0.0001 73 O1 3d2+ 0.0016 0.0007 0.0002 -0.0021 -0.0081 0.0028 0.0016 0.0043 -0.0058 -0.0159 74 O23 1s 0.0570 -0.0037 -0.0646 -0.0024 -0.1259 -0.0912 -0.0045 -0.0725 -0.0286 0.0325 75 O23 1s -0.2323 -0.0514 0.1575 -0.1096 0.8383 0.9848 0.0312 0.3445 0.2500 -0.2468 76 O23 2px 0.0616 -0.0089 -0.0376 -0.0117 0.1149 0.0343 0.0196 -0.0800 -0.1717 0.0511 77 O23 2px 0.1700 -0.0486 -0.1709 -0.0772 0.2067 0.1161 -0.0271 -0.2408 -0.3845 0.1713 78 O23 2px -1.3578 0.9582 0.6121 0.7665 -1.4473 -0.8341 -0.2504 -1.0653 -1.2743 1.3645 79 O23 2py -0.0151 -0.0214 0.0233 0.0098 0.0779 -0.0152 0.0021 0.1286 0.1165 0.2083 80 O23 2py 0.0636 -0.1258 -0.1022 0.0536 0.1026 -0.0859 0.0052 0.2051 0.4063 0.6971 81 O23 2py 0.7533 -0.5873 -0.6735 -0.5565 -1.0105 -1.8375 -0.4654 -0.0247 0.7639 1.3256 82 O23 2pz 0.0565 -0.0030 0.1144 0.0758 0.0533 -0.0738 -0.1348 0.0724 -0.0204 -0.0303 83 O23 2pz 0.1528 -0.0886 0.1392 0.2262 0.0530 -0.1421 -0.2952 0.1967 -0.0853 -0.0827 84 O23 2pz -1.6829 2.3757 1.2537 -1.8369 -0.1186 1.0880 1.4092 -0.8607 -1.0640 0.3750 85 O23 3d2- 0.0070 0.0024 -0.0029 -0.0114 -0.0103 0.0033 -0.0016 0.0209 0.0045 0.0157 86 O23 3d1- 0.0066 -0.0133 -0.0074 0.0028 -0.0105 0.0037 0.0115 0.0039 -0.0011 -0.0022 87 O23 3d0 -0.0003 -0.0018 0.0007 0.0103 0.0129 0.0146 0.0145 -0.0003 0.0154 -0.0085 88 O23 3d1+ 0.0065 0.0000 -0.0028 0.0080 -0.0062 0.0089 -0.0090 0.0003 -0.0067 0.0019 89 O23 3d2+ 0.0005 -0.0085 -0.0041 -0.0091 0.0098 0.0017 -0.0096 0.0041 0.0185 -0.0083 90 N12 1s 0.0010 0.0108 0.0524 -0.0237 0.0307 -0.0457 0.0341 -0.0321 -0.0118 0.0017 91 N12 2px 0.1411 0.1962 -0.1174 0.0462 0.0004 -0.0362 0.0851 0.0292 0.0037 -0.0439 92 N12 2px 0.5646 0.8764 -0.4641 0.1209 -0.0638 0.0055 0.3319 0.5085 0.0703 -0.1443 93 N12 2py 0.0986 -0.0668 -0.0605 -0.0056 -0.0560 0.0887 0.0112 0.0578 -0.0822 0.0335 94 N12 2py 0.2034 -0.0696 -0.1366 -0.1601 -0.4230 0.9659 -0.1713 0.8221 -0.7181 0.0445 95 N12 2pz -0.1251 -0.0513 0.0023 0.0489 -0.1226 0.0557 -0.0094 -0.1458 0.0684 0.0852 96 N12 2pz -0.3476 -0.1660 -0.1632 0.1117 -0.7661 0.8123 -0.1854 -1.2872 1.2290 0.3805 97 N3 1s -0.0036 0.0192 0.0266 -0.0078 0.0090 0.0110 -0.0573 0.0018 0.0170 0.0030 98 N3 2px 0.1550 0.0862 0.0283 -0.0482 0.0669 -0.0587 -0.0016 -0.0451 0.0336 -0.0109 99 N3 2px 0.4702 0.3832 -0.0400 -0.2231 0.4258 -0.3134 -0.4565 -0.3964 0.6079 -0.1629 100 N3 2pz 0.0743 -0.0048 -0.0745 -0.0369 -0.0083 0.0134 0.0490 -0.0853 0.0462 -0.0610 101 N3 2pz 0.2577 -0.0271 -0.2902 -0.1064 -0.1489 0.0674 0.6586 -0.6933 0.2651 -0.1494 102 N45 1s 0.0110 -0.0035 -0.0277 0.0631 -0.0009 -0.0214 -0.0371 -0.0136 0.0003 0.0172 103 N45 2px 0.1009 -0.0470 0.1347 0.0264 -0.0444 -0.0023 0.0569 0.0750 0.0837 -0.0457 104 N45 2px 0.4493 -0.3892 0.5917 0.2108 -0.1914 -0.2127 0.5711 0.8840 1.0299 -0.3590 105 N45 2py 0.0067 0.0875 0.0151 -0.1427 0.0172 0.0551 0.0142 0.0398 -0.0074 0.0222 106 N45 2py -0.1947 0.3752 0.0057 -0.9324 0.2612 0.4999 0.0160 0.1895 -0.6003 0.0150 107 N45 2pz 0.0414 0.0172 0.0575 -0.0093 -0.0239 0.0575 0.0016 0.0172 -0.0448 -0.0422 108 N45 2pz 0.2283 0.7754 0.6854 -0.3329 -0.6947 0.2877 0.0170 0.0692 -0.1401 -0.0831 109 N6 1s -0.0193 -0.0362 -0.0258 -0.0264 0.0009 -0.0176 0.0127 -0.0050 0.0027 -0.0163 110 N6 2px 0.0225 -0.0700 -0.0344 0.0091 0.0145 -0.0113 -0.0259 -0.0288 -0.0357 0.0260 111 N6 2px 0.0690 -0.5142 -0.1778 -0.2784 0.0347 -0.0111 -0.1894 -0.4629 -0.3147 0.0021 112 N6 2pz -0.0940 0.0429 0.0149 -0.0282 -0.0297 -0.0067 0.0538 0.0462 0.0209 0.0671 113 N6 2pz -0.3895 0.1782 0.1331 -0.6104 -0.3565 -0.1441 0.4660 0.4126 0.5046 0.1480 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2644 0.2796 0.3020 0.3490 0.3755 0.3821 0.6495 0.7121 0.7848 0.7964 1 FE1 1s 0.0028 0.0021 0.0176 -0.0113 0.0626 -0.0764 -0.0341 -0.0033 0.0017 -0.0094 2 FE1 1s 0.0017 -0.0017 0.0381 -0.0195 0.1130 -0.1368 -0.1017 -0.0083 0.0104 -0.0094 3 FE1 1s 0.0265 0.0316 0.0498 -0.0539 0.2814 -0.3461 0.0072 -0.0061 -0.0294 -0.0789 4 FE1 1s -0.3513 -0.3810 0.1485 0.3486 -1.5648 2.7849 -0.3917 0.0333 0.9446 -0.0021 5 FE1 1s 1.7848 3.3851 0.6457 1.8565 -9.5756 -8.8569 -2.1080 -0.3106 -4.3840 1.0409 6 FE1 1s 0.0420 0.1904 -0.3278 0.1751 -0.6503 -0.4654 0.0524 -0.0378 -0.0355 -0.0417 7 FE1 2px -0.0011 -0.0005 0.0002 -0.0178 -0.0043 -0.0022 -0.0022 0.0036 0.0095 0.0111 8 FE1 2px -0.0076 -0.0035 0.0012 -0.1301 -0.0317 -0.0159 -0.0167 0.0267 0.0709 0.0830 9 FE1 2px -0.0348 -0.0002 0.0030 -0.1414 -0.0318 -0.0088 0.0081 -0.0152 -0.0423 -0.0555 10 FE1 2px 1.1200 -0.6441 -0.1018 2.2363 0.5216 0.1324 -0.0732 0.3696 0.1687 0.2367 11 FE1 2px -0.1489 0.4183 -0.0490 1.0460 0.4538 0.3855 0.1181 -0.3254 -0.2829 -0.3381 12 FE1 2pz 0.0013 0.0013 -0.0040 0.0023 -0.0162 0.0048 -0.0125 -0.0008 0.0111 -0.0018 13 FE1 2pz 0.0091 0.0099 -0.0290 0.0165 -0.1187 0.0346 -0.0932 -0.0061 0.0828 -0.0138 14 FE1 2pz 0.0083 0.0091 -0.0425 0.0274 -0.1410 0.0980 0.0669 0.0076 -0.0695 0.0566 15 FE1 2pz -0.0111 -0.0490 1.4464 -0.5342 2.6326 -2.1173 -0.5136 -0.0913 -0.3506 -0.2961 16 FE1 2pz -0.2943 -0.7166 0.1979 -0.5160 2.2498 1.9609 0.5532 0.1161 0.7476 -0.2424 17 FE1 3d0 0.0041 0.0242 -0.0560 0.0236 -0.0765 -0.0330 0.1440 0.0150 -0.2221 0.2195 18 FE1 3d0 -0.0028 0.0214 -0.0894 0.0026 0.0038 -0.0290 -0.1947 -0.0195 0.3083 -0.3177 19 FE1 3d0 -0.2791 -0.9549 -0.5112 -0.2443 0.6637 3.0964 1.2933 0.2340 0.8464 0.5467 20 FE1 3d1+ -0.0853 -0.0023 0.0043 0.0094 -0.0048 -0.0023 0.0112 -0.0210 -0.0881 -0.1533 21 FE1 3d1+ -0.0873 -0.0229 0.0005 0.0501 0.0202 0.0070 -0.0557 0.0799 0.2991 0.4247 22 FE1 3d1+ 1.4887 1.2611 -0.0610 -2.3103 -0.1192 0.2398 0.1305 -0.4917 -0.4993 -0.6299 23 FE1 3d2+ -0.0572 -0.0815 -0.0037 -0.0046 -0.0092 0.0037 -0.0011 0.0511 0.0193 0.0030 24 FE1 3d2+ -0.0867 -0.1005 0.0043 -0.0048 -0.0275 -0.0287 0.0256 -0.1027 -0.1312 -0.1023 25 FE1 3d2+ 1.9398 2.3129 -0.0060 0.6695 0.5798 0.3547 -0.0401 -0.2990 0.1496 0.0084 26 FE1 4f0 -0.0002 -0.0006 -0.0025 -0.0007 0.0026 -0.0004 0.0036 0.0004 -0.0029 0.0032 27 FE1 4f1+ 0.0001 0.0006 -0.0003 -0.0032 0.0000 0.0008 0.0005 0.0008 -0.0008 -0.0021 28 FE1 4f2+ 0.0002 0.0012 0.0001 0.0041 0.0011 0.0000 -0.0003 0.0006 0.0006 0.0002 29 FE1 4f3+ -0.0009 -0.0008 0.0007 -0.0004 0.0030 -0.0018 -0.0004 -0.0001 0.0008 -0.0009 30 FE2 1s -0.0062 0.0012 -0.0929 -0.0011 0.0113 0.0227 -0.0100 0.0016 0.0027 0.0041 31 FE2 1s -0.0120 0.0052 -0.1954 -0.0043 0.0321 0.0571 -0.0697 0.0031 -0.0361 0.0287 32 FE2 1s -0.0249 -0.0078 -0.3231 0.0039 0.0051 0.0455 0.1782 0.0084 0.1958 -0.0674 33 FE2 1s 0.1378 0.3188 2.4953 0.1666 -0.6854 -0.8728 -1.8507 -0.1832 -1.0874 -0.1074 34 FE2 1s -1.5781 -3.3432 -0.5209 -1.9629 9.5194 8.8623 2.5264 0.3607 4.4672 -0.9748 35 FE2 1s -0.0688 -0.1940 0.0877 -0.1788 0.8523 0.3495 0.1601 0.0415 0.0390 0.0226 36 FE2 2px 0.0113 -0.0099 -0.0008 0.0121 0.0028 0.0000 0.0002 -0.0185 0.0026 0.0026 37 FE2 2px 0.0842 -0.0739 -0.0058 0.0903 0.0207 -0.0003 0.0015 -0.1404 0.0200 0.0196 38 FE2 2px 0.0510 -0.0319 -0.0017 0.0603 0.0109 0.0004 -0.0026 0.0949 -0.0117 -0.0134 39 FE2 2px -0.7594 0.2419 0.0393 -1.8925 -0.5012 -0.1437 0.0635 -0.4379 -0.1569 -0.1651 40 FE2 2px -0.9015 0.7194 0.0570 -0.6517 -0.0597 0.0801 -0.0412 0.6349 0.0646 0.1515 41 FE2 2pz 0.0000 0.0028 -0.0119 0.0026 -0.0102 -0.0132 0.0232 0.0008 0.0072 0.0012 42 FE2 2pz 0.0001 0.0212 -0.0887 0.0194 -0.0759 -0.0984 0.1755 0.0064 0.0544 0.0091 43 FE2 2pz -0.0071 0.0091 -0.1415 0.0094 -0.0316 0.0131 -0.0912 -0.0042 0.0007 -0.0245 44 FE2 2pz 0.0989 -0.0962 3.0462 -0.3380 1.4982 -0.3916 -0.4289 -0.0680 -0.2017 -0.2663 45 FE2 2pz -0.3929 -0.8353 -0.0544 -0.5237 2.6422 2.0009 0.1448 0.0709 0.3524 0.0284 46 FE2 3d0 -0.0096 -0.0189 0.0714 -0.0177 0.1422 0.0211 0.1261 0.0242 -0.2753 0.2402 47 FE2 3d0 -0.0114 -0.0039 -0.0774 0.0045 -0.0400 -0.0473 -0.2494 -0.0495 0.6179 -0.5419 48 FE2 3d0 0.5910 0.8322 1.8527 0.1266 -1.6088 -2.5669 -0.4933 -0.0951 -2.1480 0.8301 49 FE2 3d1+ -0.0004 -0.0506 0.0032 -0.0141 -0.0261 -0.0289 0.0044 -0.1968 0.0331 0.1600 50 FE2 3d1+ 0.0281 -0.0251 0.0011 0.0411 -0.0038 -0.0136 -0.0200 0.6546 -0.1121 -0.3895 51 FE2 3d1+ 0.0576 1.6709 -0.0936 -1.7459 0.2812 0.6648 0.0968 -1.0625 0.0383 0.2725 52 FE2 3d2+ 0.0405 -0.0142 -0.0124 -0.0138 0.0417 0.0559 0.0118 -0.0492 -0.0200 -0.2136 53 FE2 3d2+ 0.0406 0.0086 0.0028 0.0086 -0.0381 -0.0541 -0.0264 0.2493 0.0200 0.4589 54 FE2 3d2+ -1.6905 0.0746 0.2342 0.0544 -0.5529 -0.6449 -0.0315 -0.0908 0.1059 -0.3207 55 FE2 4f0 -0.0004 -0.0001 -0.0003 0.0002 -0.0021 0.0047 -0.0006 -0.0002 0.0048 -0.0023 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0024 0.0007 0.0006 0.0000 0.0020 -0.0004 -0.0010 57 FE2 4f2+ 0.0025 -0.0021 -0.0003 0.0016 0.0001 -0.0002 0.0000 0.0016 0.0002 0.0006 58 FE2 4f3+ 0.0002 0.0004 -0.0025 0.0001 -0.0005 -0.0006 -0.0004 -0.0002 -0.0002 0.0000 59 H1 1s -0.0596 0.0171 -0.0406 -0.0157 0.0172 0.0171 -0.0755 0.0757 0.0043 -0.1658 60 H1 1s -0.9330 0.6652 -1.0258 -0.0119 0.8729 -0.5537 0.3384 -0.0736 -0.0327 0.2796 61 H23 1s 0.0619 -0.0259 -0.0801 -0.0037 -0.0083 -0.0513 -0.1682 -0.0983 0.2130 0.0046 62 H23 1s 0.7883 -0.6572 -2.1890 -0.3731 1.3585 -1.5823 0.6991 0.1474 -0.2563 0.0004 63 O1 1s -0.0463 0.0495 0.0071 0.0414 -0.0050 0.0392 0.0195 0.0141 -0.0130 -0.0019 64 O1 1s 0.5737 -0.8147 0.0991 -0.5037 -0.1619 -0.1282 0.0214 0.1589 -0.0466 -0.2099 65 O1 2px 0.0624 -0.0599 0.1493 0.0113 -0.1286 0.1433 -0.0731 0.0502 -0.0071 -0.0768 66 O1 2px 0.1636 -0.1135 0.4601 0.1476 -0.3806 0.3551 -0.0038 0.0685 -0.1127 0.0002 67 O1 2px 1.4271 -1.7933 1.0166 -0.5121 -1.1467 0.3077 -0.2673 0.0563 -0.1159 0.0727 68 O1 2pz -0.0909 0.0176 0.1133 -0.1563 0.0427 -0.0628 -0.0215 0.0502 0.0126 0.0407 69 O1 2pz -0.2535 0.0580 0.2555 -0.5090 0.1221 -0.0940 -0.0533 0.0329 -0.0541 -0.0155 70 O1 2pz -2.0520 -1.7111 -0.7517 -0.7223 1.2390 2.1552 0.8407 0.6024 1.7967 -0.1648 71 O1 3d0 0.0035 0.0083 0.0033 0.0034 0.0033 -0.0075 0.0224 -0.0005 -0.0271 0.0389 72 O1 3d1+ -0.0001 0.0027 0.0104 -0.0084 0.0123 -0.0052 -0.0102 0.0236 -0.0002 0.0048 73 O1 3d2+ 0.0011 -0.0042 0.0028 -0.0071 -0.0067 0.0070 -0.0217 0.0183 0.0081 -0.0475 74 O23 1s 0.0492 -0.0524 0.0000 -0.0287 -0.0406 0.0612 0.0390 -0.0065 -0.0036 0.0255 75 O23 1s -0.5951 0.8021 0.3283 0.4827 0.2199 0.0892 -0.0053 -0.1594 0.2862 0.0001 76 O23 2px 0.1210 0.0027 -0.1574 -0.0529 0.1040 -0.1745 0.0603 -0.0808 0.0751 0.2162 77 O23 2px 0.2593 0.1217 -0.4675 -0.0835 0.3512 -0.4321 0.0201 0.1417 -0.1088 -0.3355 78 O23 2px 1.4376 -0.4725 -1.0050 -0.4562 0.2080 -1.3895 0.2080 -0.2614 0.3319 -0.1352 79 O23 2py -0.0306 -0.0519 -0.2739 -0.0210 0.2186 -0.2367 0.1558 0.1200 -0.1284 -0.1518 80 O23 2py -0.0853 -0.1563 -0.8331 0.0121 0.6639 -0.6628 0.0168 -0.0147 0.1228 -0.0181 81 O23 2py 0.6615 -1.7591 -2.0918 -0.6860 1.2041 -1.1324 0.4715 0.2333 -0.0109 -0.1542 82 O23 2pz 0.0988 -0.0469 0.2189 0.1184 0.1771 -0.1166 -0.0385 -0.0507 -0.0332 -0.0338 83 O23 2pz 0.2803 -0.1418 0.4953 0.3821 0.4950 -0.1898 -0.1037 -0.0341 -0.1233 -0.0314 84 O23 2pz 0.5650 -1.0793 -2.0247 -0.3410 4.6237 6.2947 1.8587 -0.2628 3.2030 -0.7248 85 O23 3d2- -0.0088 0.0067 0.0051 0.0126 -0.0043 0.0146 -0.0386 -0.0111 0.0486 -0.0401 86 O23 3d1- 0.0060 0.0144 -0.0167 -0.0081 -0.0261 0.0080 0.0112 0.0377 0.0217 0.0130 87 O23 3d0 -0.0059 -0.0083 0.0031 -0.0033 0.0133 -0.0004 0.0469 0.0081 -0.0565 0.0333 88 O23 3d1+ -0.0102 -0.0108 -0.0076 0.0136 -0.0221 -0.0069 0.0094 -0.0134 -0.0037 0.0134 89 O23 3d2+ -0.0147 0.0088 -0.0045 0.0093 0.0154 0.0066 0.0255 0.0301 -0.0456 -0.0440 90 N12 1s -0.0135 0.0172 -0.0051 0.0495 -0.0008 0.0188 -0.0559 0.0164 0.0774 0.0559 91 N12 2px -0.0745 -0.0743 -0.0160 0.0502 -0.0082 0.0900 0.2231 0.0070 -0.1396 -0.0195 92 N12 2px -1.0074 -1.3515 0.1233 -0.1544 0.2451 0.0940 -0.1797 0.2795 0.5714 0.4637 93 N12 2py 0.0420 0.0552 -0.0287 0.0399 -0.0164 0.1799 0.4511 -0.0855 -0.4506 -0.2960 94 N12 2py 1.0486 0.4948 0.1868 -0.2378 0.8768 0.5631 -0.1972 0.0791 0.6955 0.3484 95 N12 2pz -0.0694 0.0098 -0.0270 0.0869 -0.0401 0.0646 0.2331 -0.0880 -0.2633 -0.2244 96 N12 2pz -0.3409 -0.2936 -0.0571 0.4506 -0.1025 -0.8192 -0.8031 0.1292 0.5303 0.2288 97 N3 1s 0.0108 -0.0214 -0.0048 -0.0458 -0.0199 0.0070 -0.0081 -0.0220 -0.0369 -0.0543 98 N3 2px 0.0199 0.0383 0.0157 0.0202 0.0097 -0.0856 -0.1362 -0.0734 -0.0748 -0.1749 99 N3 2px 0.6060 0.3332 -0.1500 0.0626 -0.2911 -0.2390 -0.1143 0.1227 0.1062 0.3237 100 N3 2pz 0.0562 -0.0009 -0.0353 -0.0787 -0.0019 0.0975 0.1086 0.1525 0.1968 0.3010 101 N3 2pz 0.2299 0.6256 -0.0177 -0.2603 0.0447 -0.2991 -0.3409 -0.3532 -0.3331 -0.6445 102 N45 1s -0.0233 0.0403 0.0238 -0.0264 0.0084 0.0173 -0.0758 -0.0890 -0.0452 0.0212 103 N45 2px 0.0248 0.0353 0.0835 -0.0420 -0.0750 -0.1152 0.3104 0.0147 0.1679 -0.0058 104 N45 2px 0.7354 0.1361 -0.2265 -0.2138 -0.2673 -0.0590 -0.3672 -0.7276 -0.4949 0.3299 105 N45 2py -0.0281 0.0461 0.1606 0.0303 -0.1377 -0.2410 0.5262 0.4916 0.2643 -0.1569 106 N45 2py -0.3910 -0.1854 -0.1366 0.2678 -1.0649 -0.9376 -0.7040 -0.5461 -0.8826 0.2465 107 N45 2pz 0.0187 -0.0785 -0.1017 -0.0002 -0.0016 0.0382 -0.2872 -0.3190 -0.2308 0.0827 108 N45 2pz -0.0406 0.0096 0.5735 0.3321 -0.5897 -0.8214 0.6463 0.6707 0.0842 -0.0078 109 N6 1s 0.0272 -0.0365 0.0103 0.0245 -0.0005 -0.0038 -0.0425 0.0832 -0.0367 -0.0008 110 N6 2px -0.0503 0.0089 -0.0839 -0.0248 0.0336 0.0848 -0.3362 0.4057 -0.2407 -0.0056 111 N6 2px -0.1954 -0.5318 0.1369 -0.0588 0.3214 0.2131 0.4349 -0.7456 0.5730 -0.1832 112 N6 2pz -0.0127 0.0864 -0.0468 -0.0273 0.0131 0.0370 -0.1550 0.2989 -0.1249 0.0533 113 N6 2pz 0.3155 0.3274 0.2327 -0.3288 -0.1680 -0.1628 0.3910 -0.6623 0.0914 0.0686 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8342 0.8897 0.9945 1.0857 1.1539 1.1792 1.2089 1.2140 1.2472 1.2696 1 FE1 1s 0.0034 0.0015 0.0018 0.0018 0.0145 -0.0039 -0.0045 -0.0396 0.0004 -0.0151 2 FE1 1s -0.0478 -0.0325 0.0108 0.0059 0.0385 -0.0071 -0.0087 -0.0977 0.0034 -0.0346 3 FE1 1s 0.2577 0.1670 -0.0233 -0.0019 0.0359 -0.0163 -0.0229 -0.1049 -0.0098 -0.0544 4 FE1 1s -1.3166 -1.1756 0.1363 -0.0140 -0.9307 -0.0634 0.1906 0.9698 -0.0428 0.2002 5 FE1 1s 2.6619 3.8149 -0.3844 -0.0015 -1.5551 -0.2033 -0.1681 1.7059 -0.2535 1.0958 6 FE1 1s -0.1044 -0.0700 -0.0066 0.0091 0.1437 -0.1365 0.0041 -0.1844 0.0216 0.0819 7 FE1 2px -0.0039 0.0127 -0.0007 -0.0027 0.0009 -0.0004 0.0053 -0.0013 -0.0002 0.0046 8 FE1 2px -0.0291 0.0952 -0.0055 -0.0201 0.0070 -0.0033 0.0405 -0.0101 -0.0016 0.0350 9 FE1 2px 0.0032 -0.0463 0.0002 0.0090 0.0008 -0.0119 -0.0248 0.0106 -0.0077 -0.0294 10 FE1 2px 0.1438 -0.1068 0.2189 -0.1345 -0.1199 0.3547 -0.1923 -0.1284 -0.0620 -0.0514 11 FE1 2px 0.1534 -0.4437 -0.1367 -0.0300 0.0632 -0.2422 0.2211 0.1443 0.2138 0.1044 12 FE1 2pz -0.0148 -0.0125 0.0020 0.0002 -0.0002 0.0040 0.0014 0.0034 0.0026 0.0016 13 FE1 2pz -0.1107 -0.0935 0.0152 0.0017 -0.0016 0.0308 0.0109 0.0258 0.0195 0.0120 14 FE1 2pz -0.0162 0.0194 -0.0055 -0.0020 -0.0140 -0.0077 0.0015 0.0493 -0.0120 0.0202 15 FE1 2pz 0.8868 0.5889 -0.0757 0.0269 0.7440 -0.1662 -0.1762 -1.3759 -0.0075 -0.4847 16 FE1 2pz 0.2460 -0.1375 0.0251 -0.0199 0.1467 0.2195 -0.0304 -0.2145 0.0981 -0.1943 17 FE1 3d0 -0.2324 -0.0464 0.0040 0.0057 0.0202 -0.0762 -0.0402 -0.3493 0.0088 -0.1153 18 FE1 3d0 0.3666 0.0835 -0.0067 -0.0139 -0.1491 0.1534 0.0984 0.8589 -0.0236 0.2898 19 FE1 3d0 -1.5305 -1.0827 0.1495 -0.0119 0.3606 0.4018 -0.0104 -0.4197 0.2492 -0.1898 20 FE1 3d1+ -0.0402 0.0208 0.3022 0.0965 -0.0922 0.2634 -0.0506 -0.0570 0.1447 0.0007 21 FE1 3d1+ 0.0375 0.0768 -0.6227 -0.1712 0.2152 -0.6062 0.0750 0.1314 -0.3382 -0.0501 22 FE1 3d1+ -0.0163 -0.4579 0.7626 0.3383 0.0436 -0.0714 0.2775 0.0722 -0.0815 -0.3573 23 FE1 3d2+ -0.0390 0.1079 0.4012 0.2420 0.0874 -0.2273 0.0412 0.0610 -0.1425 -0.0986 24 FE1 3d2+ 0.1047 -0.2906 -0.8404 -0.5515 -0.1988 0.5113 -0.0727 -0.1308 0.3594 0.2928 25 FE1 3d2+ -0.2218 0.2192 1.1391 0.7067 0.1216 -0.2485 0.1443 0.0595 -0.4970 -0.7673 26 FE1 4f0 -0.0038 -0.0019 0.0003 -0.0001 -0.0024 0.0008 0.0010 0.0064 0.0001 0.0019 27 FE1 4f1+ -0.0010 0.0007 0.0010 -0.0015 0.0006 -0.0014 0.0003 0.0001 0.0000 -0.0004 28 FE1 4f2+ -0.0005 0.0015 0.0019 -0.0008 -0.0010 0.0028 0.0014 -0.0010 0.0020 0.0016 29 FE1 4f3+ 0.0006 -0.0002 -0.0002 -0.0001 0.0003 -0.0012 -0.0001 -0.0030 -0.0003 -0.0019 30 FE2 1s -0.0151 -0.0156 0.0033 -0.0008 -0.0067 0.0126 0.0083 0.0537 0.0003 0.0153 31 FE2 1s -0.0345 -0.0293 0.0084 -0.0024 -0.0182 0.0369 0.0236 0.1589 -0.0053 0.0351 32 FE2 1s -0.0589 -0.0866 0.0088 -0.0011 -0.0049 0.0156 0.0106 0.0437 0.0299 0.0625 33 FE2 1s 1.0527 0.8602 -0.1261 0.0164 -0.5881 -0.6178 -0.1096 -0.6420 -0.2637 -0.3937 34 FE2 1s -2.5634 -3.6403 0.3986 -0.0060 1.1085 0.0962 0.1219 -1.9854 0.3966 -1.0182 35 FE2 1s 0.1042 0.0427 0.0009 -0.0078 0.0745 0.1934 0.0039 0.2476 -0.0621 -0.1141 36 FE2 2px -0.0021 0.0066 0.0063 -0.0041 -0.0005 0.0022 0.0065 -0.0007 0.0037 0.0053 37 FE2 2px -0.0159 0.0506 0.0486 -0.0317 -0.0040 0.0168 0.0503 -0.0055 0.0287 0.0407 38 FE2 2px 0.0125 -0.0381 -0.0267 0.0480 0.0005 -0.0061 -0.0424 0.0007 -0.0312 -0.0284 39 FE2 2px -0.0862 0.0493 -0.0976 -0.4429 -0.0328 0.1019 -0.0670 -0.0549 -0.1610 -0.0636 40 FE2 2px 0.1669 -0.1995 -0.1937 0.2804 0.0283 -0.1227 -0.1794 0.1222 0.4738 -0.0392 41 FE2 2pz -0.0091 -0.0051 0.0005 0.0000 -0.0031 -0.0001 0.0001 0.0018 -0.0003 0.0000 42 FE2 2pz -0.0694 -0.0391 0.0035 -0.0003 -0.0241 -0.0012 0.0008 0.0140 -0.0021 0.0002 43 FE2 2pz 0.0454 0.0139 -0.0009 -0.0011 -0.0058 0.0138 0.0108 0.0699 0.0061 0.0372 44 FE2 2pz 0.6603 0.3961 -0.0537 0.0205 0.0551 -0.5131 -0.1722 -1.4622 -0.0955 -0.6205 45 FE2 2pz -0.3856 -0.5457 0.0538 -0.0018 0.2396 0.1602 0.0320 -0.0075 -0.1451 -0.4553 46 FE2 3d0 -0.1764 -0.0245 0.0071 -0.0042 -0.1467 0.0152 0.0266 0.2066 0.0083 0.0873 47 FE2 3d0 0.3949 0.0415 -0.0164 0.0119 0.3519 -0.0882 -0.0807 -0.6659 -0.0202 -0.2778 48 FE2 3d0 0.6543 1.2866 -0.1347 0.0087 -0.1637 -0.1565 -0.1029 -0.1297 0.0738 0.4239 49 FE2 3d1+ 0.1545 -0.1727 -0.0869 0.3924 -0.0436 0.1083 -0.0077 -0.0419 -0.0607 -0.0560 50 FE2 3d1+ -0.3232 0.3586 0.1671 -0.9520 0.1005 -0.2550 -0.0011 0.1099 0.1862 0.1466 51 FE2 3d1+ 0.3624 -0.6765 0.2477 0.3126 -0.0154 0.0842 0.5778 -0.0793 -0.3034 -0.3965 52 FE2 3d2+ -0.2588 0.2634 -0.2321 0.2243 -0.0133 0.0210 -0.0935 -0.0071 -0.0351 -0.0016 53 FE2 3d2+ 0.6236 -0.6921 0.5394 -0.5353 0.0338 -0.0568 0.2371 0.0297 0.1342 0.0066 54 FE2 3d2+ -0.8044 1.3639 -0.4901 0.1466 -0.0329 0.0287 -0.8599 0.0000 0.0576 0.0906 55 FE2 4f0 0.0002 -0.0016 0.0004 -0.0005 -0.0022 0.0015 0.0015 0.0081 -0.0001 0.0028 56 FE2 4f1+ 0.0000 -0.0008 0.0016 0.0034 -0.0006 0.0014 0.0008 -0.0004 0.0021 -0.0025 57 FE2 4f2+ 0.0008 -0.0017 -0.0014 0.0027 0.0005 -0.0019 -0.0029 0.0009 0.0003 -0.0011 58 FE2 4f3+ 0.0004 0.0000 0.0001 0.0000 -0.0014 0.0007 0.0009 0.0042 -0.0007 0.0016 59 H1 1s 0.0285 -0.1343 0.1016 -0.2360 -0.7949 0.1559 -0.3274 -0.2702 -0.6262 -0.3811 60 H1 1s 0.0986 -0.0519 -0.3850 0.6741 1.5372 -0.5425 0.6974 0.5732 1.3320 0.8614 61 H23 1s 0.0310 0.1100 -0.0695 0.2234 -1.1595 -0.9281 0.3439 0.1319 0.5371 0.2437 62 H23 1s -0.1594 0.1442 0.3465 -0.6544 2.0158 2.0514 -0.7346 -0.4726 -0.9969 -0.4917 63 O1 1s -0.0034 -0.0144 0.0375 -0.1229 -0.0255 0.0654 -0.0166 -0.0319 -0.0110 -0.0126 64 O1 1s 0.1235 -0.0970 -0.0016 -0.0484 -0.2065 -0.0144 -0.0603 -0.0919 -0.2442 -0.0490 65 O1 2px -0.0238 0.0051 0.0643 -0.0357 0.2511 0.0049 0.0396 0.0997 0.2676 0.0899 66 O1 2px -0.0487 -0.0256 0.0962 -0.3267 -0.2732 0.2144 -0.0156 -0.1323 -0.0946 -0.0094 67 O1 2px -0.1131 0.0734 0.2908 -0.7019 -0.9376 0.5543 -0.4047 -0.5069 -0.9043 -0.4352 68 O1 2pz 0.0086 0.0019 0.1008 -0.0837 0.0071 -0.0627 0.0712 0.1200 -0.0292 0.1486 69 O1 2pz 0.1265 0.1412 -0.0195 -0.1496 0.1371 -0.2206 -0.0441 -0.1701 -0.0346 -0.3286 70 O1 2pz -1.4747 -0.8441 -0.4827 -0.1435 0.2685 0.2577 -0.3249 -0.5035 0.2272 0.3967 71 O1 3d0 0.0003 -0.0169 -0.0222 -0.0152 0.0429 -0.0153 0.0220 0.0055 0.0673 0.0388 72 O1 3d1+ 0.0168 0.0184 0.0189 -0.0520 0.0317 -0.0691 0.0134 -0.0162 -0.0246 -0.0197 73 O1 3d2+ 0.0098 -0.0172 0.0274 -0.0498 -0.1109 0.0288 -0.0567 -0.0328 -0.0769 -0.0522 74 O23 1s -0.0159 0.0004 -0.0386 0.1210 0.0197 -0.0868 0.0149 0.0213 -0.0050 -0.0141 75 O23 1s 0.1750 0.2069 -0.0044 0.0388 -0.3585 -0.2157 0.0520 -0.0156 0.2478 0.0139 76 O23 2px 0.0841 -0.0274 -0.1288 -0.1070 -0.1844 -0.2030 -0.0358 0.0220 0.0074 -0.0326 77 O23 2px -0.0077 -0.0112 0.1792 -0.0185 0.1141 0.2549 -0.0105 -0.0304 0.1279 0.1009 78 O23 2px -0.6569 1.3740 0.6967 -0.0943 0.5041 0.8518 -0.5083 -0.3054 -0.9477 -0.7313 79 O23 2py -0.0881 0.0679 0.1524 0.0145 -0.3528 -0.2336 0.0507 0.0013 0.2098 0.0070 80 O23 2py 0.1909 0.0216 0.0061 -0.3636 0.1912 0.4371 0.0121 -0.0826 -0.0105 0.1011 81 O23 2py 0.4936 -0.7318 -0.0879 -0.7402 0.9681 1.0474 -0.1634 -0.1548 -0.4544 -0.0097 82 O23 2pz -0.0338 -0.0122 -0.0919 0.0849 -0.0812 0.1079 -0.0355 0.2036 0.0749 0.1334 83 O23 2pz 0.3228 0.2050 -0.0273 0.1501 0.0564 0.1569 -0.0728 -0.5601 -0.0805 -0.2887 84 O23 2pz -2.3584 -3.6864 0.9724 0.1443 0.8065 -0.0956 0.6144 -0.6913 0.2690 -0.8487 85 O23 3d2- 0.0007 0.0391 0.0168 0.0491 -0.1349 -0.1175 0.0466 0.0265 0.0649 0.0302 86 O23 3d1- -0.0418 0.0057 -0.0194 -0.0629 0.0015 -0.0332 0.0169 0.0684 -0.0114 0.0306 87 O23 3d0 -0.0480 0.0178 0.0197 0.0155 0.0600 0.0483 -0.0288 -0.0446 -0.0560 -0.0394 88 O23 3d1+ 0.0088 -0.0303 0.0814 0.0038 0.0027 -0.0244 0.0182 0.0451 -0.0127 0.0062 89 O23 3d2+ -0.0569 0.0376 0.0763 -0.0101 0.0805 0.0608 -0.0420 -0.0060 -0.0202 -0.0237 90 N12 1s -0.0812 -0.0112 0.0106 0.0040 0.0004 0.0126 -0.0017 0.0007 -0.0036 -0.0057 91 N12 2px 0.2779 0.1194 -0.1656 -0.0946 0.0911 -0.2623 -0.2496 0.0077 -0.1230 -0.1806 92 N12 2px -0.4307 -0.1284 -0.2096 -0.1161 0.1246 0.1004 0.1122 -0.1360 0.1789 0.2284 93 N12 2py 0.5110 0.1148 0.0608 0.0828 0.0310 -0.0989 0.2267 -0.1861 0.0906 0.1631 94 N12 2py -0.8161 -0.3991 0.4019 0.1679 0.2643 0.0694 -0.0967 -0.1509 -0.2567 -0.4706 95 N12 2pz 0.2987 0.0544 -0.1114 -0.0301 -0.0892 -0.0675 -0.0569 0.3080 -0.1130 -0.0410 96 N12 2pz -0.4846 -0.0932 -0.0349 -0.0184 -0.0283 -0.1039 -0.0120 -0.1392 -0.0579 0.1145 97 N3 1s -0.0231 -0.0729 -0.0031 -0.0030 0.0077 -0.0180 0.0082 0.0108 -0.0002 0.0055 98 N3 2px -0.1179 -0.2752 0.0903 0.0282 -0.1085 0.2093 0.0866 0.0448 0.2575 0.1826 99 N3 2px 0.2562 0.4447 0.0998 0.0833 -0.0198 -0.2797 -0.0197 0.1347 -0.3786 -0.1962 100 N3 2pz 0.1804 0.4425 0.0680 -0.0018 -0.1839 0.3838 -0.0377 -0.0822 0.2169 0.0909 101 N3 2pz -0.2522 -0.7966 0.0849 0.0606 0.1246 -0.4440 0.1791 0.1660 -0.1477 -0.0805 102 N45 1s 0.0121 0.0524 0.0097 -0.0171 0.0014 0.0012 0.0023 -0.0059 -0.0185 -0.0041 103 N45 2px -0.0099 -0.1749 0.0030 0.0564 0.0272 -0.0983 -0.7448 0.4157 0.6118 -0.6446 104 N45 2px 0.3074 0.0513 0.0708 0.0426 -0.0396 0.1449 0.8600 -0.2142 -0.6661 0.6437 105 N45 2py -0.1212 -0.1666 -0.1972 0.2223 -0.0714 0.2796 0.6747 0.2120 -0.2872 -0.2283 106 N45 2py 0.0179 0.9942 -0.1241 -0.1161 -0.0165 -0.0498 -0.7540 0.0481 0.1118 0.3730 107 N45 2pz 0.0096 0.2536 0.0176 -0.2206 0.0047 0.2575 0.4106 0.5513 -0.1031 -0.7346 108 N45 2pz -0.1386 -0.0550 -0.0789 0.0889 0.0581 -0.2668 -0.4265 -0.5301 0.3779 0.9124 109 N6 1s 0.0246 -0.0094 -0.0142 0.0173 0.0008 -0.0023 -0.0079 0.0032 0.0101 -0.0049 110 N6 2px 0.1240 -0.0228 -0.1969 0.2243 -0.0154 -0.0148 0.1743 -0.1735 0.2633 -0.3027 111 N6 2px -0.3500 0.0205 0.0277 -0.0820 -0.0069 0.0660 -0.1719 -0.0753 -0.3475 0.2230 112 N6 2pz 0.0974 -0.0537 -0.0318 0.2224 0.0186 0.0677 -0.3878 0.2812 -0.2996 0.3103 113 N6 2pz -0.1048 -0.0132 0.0937 -0.0873 0.0017 -0.0196 0.3949 -0.3338 0.1346 -0.2397 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2771 1.2993 1.3207 1.3274 1.3876 1.4156 1.4430 1.4604 1.6375 2.1297 1 FE1 1s -0.0371 0.0043 -0.0014 -0.0029 -0.0070 0.0000 -0.0055 -0.0014 0.0228 0.0359 2 FE1 1s -0.0941 0.0072 0.0082 0.0127 -0.0259 0.0024 -0.0431 -0.0093 0.0119 0.1483 3 FE1 1s -0.0900 0.0287 -0.0591 -0.1040 0.0212 -0.0134 0.1442 0.0273 0.3046 -0.1503 4 FE1 1s 0.2552 -0.1330 0.3409 0.5758 -0.0343 0.0338 -0.7493 -0.1387 -2.0184 0.5215 5 FE1 1s 2.5581 -0.3751 -0.0275 0.2193 0.6116 -0.1066 4.5267 0.9307 0.8220 3.7687 6 FE1 1s 0.2511 -0.0545 0.1455 0.2252 0.0646 0.0009 0.1732 0.0310 0.1158 0.3971 7 FE1 2px 0.0006 0.0003 0.0083 -0.0028 0.0100 -0.0373 -0.0024 -0.0092 0.0004 0.0006 8 FE1 2px 0.0046 0.0027 0.0635 -0.0218 0.0768 -0.2870 -0.0190 -0.0704 0.0034 0.0051 9 FE1 2px -0.0036 -0.0236 -0.0787 0.0248 -0.0534 0.2491 0.0237 0.0175 -0.0031 -0.0063 10 FE1 2px 0.0956 0.1544 0.3947 -0.0957 0.0099 -0.7046 -0.2488 1.0410 0.0172 0.0161 11 FE1 2px -0.1452 0.4114 -0.1965 0.0907 -0.2320 -0.1034 0.0206 -0.2153 -0.0171 -0.0039 12 FE1 2pz -0.0009 0.0002 -0.0019 -0.0031 -0.0040 -0.0013 0.0149 0.0018 0.0184 0.0139 13 FE1 2pz -0.0069 0.0017 -0.0143 -0.0240 -0.0308 -0.0104 0.1147 0.0141 0.1430 0.1097 14 FE1 2pz 0.0662 -0.0120 0.0221 0.0386 0.0294 0.0072 -0.0635 -0.0062 -0.2097 -0.0989 15 FE1 2pz -0.9281 0.1769 -0.1838 -0.3669 -0.0108 -0.0392 0.3124 0.0520 1.3019 -0.8777 16 FE1 2pz -0.5087 0.1532 -0.3631 -0.5916 -0.1796 0.0205 -0.8633 -0.1643 -0.2501 -1.1912 17 FE1 3d0 -0.2570 0.0434 -0.0449 -0.0785 -0.0354 0.0106 -0.2072 -0.0378 0.0859 -0.0353 18 FE1 3d0 0.6410 -0.1102 0.1057 0.1910 0.0839 -0.0260 0.5435 0.1000 -0.1756 0.1918 19 FE1 3d0 -0.6512 0.1924 -0.4499 -0.7334 -0.2863 -0.0131 -0.8210 -0.1750 -1.1989 0.0616 20 FE1 3d1+ 0.0158 0.2160 0.1561 -0.0284 0.2472 -0.0194 -0.0179 -0.0406 0.0039 0.0001 21 FE1 3d1+ -0.0243 -0.5499 -0.4808 0.1378 -0.5213 0.3945 0.0868 0.0238 -0.0093 -0.0015 22 FE1 3d1+ 0.2306 0.6341 -0.1930 -0.0799 0.3634 0.1015 0.0410 -0.6917 -0.0112 -0.0162 23 FE1 3d2+ 0.0591 -0.0495 -0.0139 -0.0637 -0.1541 0.0021 0.0152 -0.0391 -0.0035 -0.0001 24 FE1 3d2+ -0.1651 0.1691 0.0712 0.1318 0.3401 -0.2490 -0.0702 0.1639 0.0088 0.0009 25 FE1 3d2+ 0.5020 0.6038 -0.4496 0.1288 -0.1594 0.2682 -0.0650 0.3790 -0.0019 -0.0018 26 FE1 4f0 0.0039 -0.0002 0.0003 0.0001 0.0003 -0.0012 0.0129 0.0019 0.0083 0.0090 27 FE1 4f1+ -0.0005 0.0002 -0.0037 0.0033 -0.0039 0.0117 0.0004 0.0055 0.0001 -0.0002 28 FE1 4f2+ -0.0007 0.0001 -0.0027 0.0025 0.0032 -0.0129 -0.0026 0.0067 0.0004 0.0001 29 FE1 4f3+ -0.0040 0.0001 0.0000 -0.0009 0.0012 -0.0008 0.0088 0.0015 0.0069 0.0048 30 FE2 1s 0.0324 -0.0068 0.0096 0.0161 -0.0028 0.0012 -0.0095 -0.0033 0.0347 0.1795 31 FE2 1s 0.0771 -0.0188 0.0310 0.0500 -0.0039 0.0010 -0.0083 -0.0061 0.0751 0.7087 32 FE2 1s 0.1181 -0.0132 -0.0037 0.0029 -0.0263 0.0150 -0.1168 -0.0229 0.1850 -0.5622 33 FE2 1s -0.6899 0.0481 0.1790 0.2442 0.2862 -0.0668 0.7103 0.1669 -1.2177 0.0702 34 FE2 1s -2.3892 0.4273 -0.2393 -0.6257 -0.6873 0.1120 -4.4737 -0.9259 -0.6467 -4.3121 35 FE2 1s -0.2983 0.0445 -0.0824 -0.1347 -0.0429 -0.0001 -0.1949 -0.0345 0.0432 -0.2896 36 FE2 2px -0.0026 -0.0041 0.0074 -0.0047 0.0077 -0.0431 -0.0025 -0.0125 0.0009 -0.0026 37 FE2 2px -0.0203 -0.0321 0.0578 -0.0365 0.0599 -0.3364 -0.0193 -0.0978 0.0071 -0.0207 38 FE2 2px 0.0166 0.0430 -0.0683 0.0473 -0.0578 0.3215 0.0088 0.1563 -0.0068 0.0257 39 FE2 2px 0.0948 -0.1709 0.1173 -0.1219 0.0898 -0.2216 0.1938 -1.2631 -0.0094 -0.0219 40 FE2 2px -0.1230 -0.0796 -0.0713 0.0887 0.1498 -0.1726 -0.0458 0.0838 0.0076 -0.0126 41 FE2 2pz 0.0001 0.0000 -0.0005 -0.0009 0.0021 -0.0017 0.0212 0.0041 -0.0236 -0.1239 42 FE2 2pz 0.0004 0.0004 -0.0036 -0.0067 0.0167 -0.0136 0.1662 0.0324 -0.1861 -0.9958 43 FE2 2pz 0.0753 -0.0122 0.0124 0.0242 -0.0166 0.0139 -0.1410 -0.0293 0.2741 1.2603 44 FE2 2pz -1.1323 0.1802 -0.0631 -0.1952 0.1286 -0.0574 0.2420 0.0619 -0.9164 -1.6412 45 FE2 2pz -1.0511 0.1171 0.0291 -0.0222 -0.0954 0.0087 -0.9300 -0.1832 -0.0434 -1.0945 46 FE2 3d0 0.1825 -0.0255 0.0115 0.0241 0.0107 -0.0075 0.1616 0.0272 0.0587 0.0203 47 FE2 3d0 -0.5827 0.0849 -0.0410 -0.0868 -0.0321 0.0189 -0.4787 -0.0811 -0.1262 -0.1006 48 FE2 3d0 1.0776 -0.1162 -0.0674 -0.0245 0.1273 0.0265 0.8246 0.1760 -0.7156 -0.0555 49 FE2 3d1+ 0.0443 0.0246 -0.0525 0.0402 0.0107 0.0436 -0.0013 0.0244 -0.0004 0.0005 50 FE2 3d1+ -0.1191 -0.1249 0.2146 -0.1615 0.0094 -0.3358 0.0210 -0.2965 0.0017 -0.0022 51 FE2 3d1+ 0.2274 0.3073 -0.0049 -0.1732 0.1750 0.1550 0.0472 -0.6965 -0.0209 -0.0230 52 FE2 3d2+ 0.0206 -0.0307 0.0386 -0.0074 -0.0593 0.0092 0.0049 0.0473 0.0000 0.0031 53 FE2 3d2+ -0.0663 0.0596 -0.0786 -0.0091 0.2110 -0.1694 -0.0094 -0.2801 -0.0005 -0.0105 54 FE2 3d2+ -0.0287 -0.5717 -0.2746 0.3848 -0.3658 0.3973 0.1886 -0.0611 0.0180 0.0149 55 FE2 4f0 0.0060 -0.0006 0.0001 0.0004 0.0017 -0.0012 0.0162 0.0028 -0.0097 0.0004 56 FE2 4f1+ 0.0005 0.0024 -0.0036 0.0028 0.0011 0.0138 -0.0001 0.0056 -0.0001 -0.0001 57 FE2 4f2+ 0.0009 0.0018 0.0047 -0.0028 -0.0040 0.0094 -0.0016 0.0160 0.0000 0.0007 58 FE2 4f3+ 0.0024 -0.0005 0.0013 0.0024 -0.0010 0.0012 -0.0107 -0.0019 0.0078 0.0092 59 H1 1s 0.1900 -0.2252 -0.0743 0.0942 -0.1913 0.2289 0.0146 0.0963 0.2972 -0.0357 60 H1 1s -0.4677 0.4944 -0.3431 -0.1739 0.2827 0.7063 0.0230 0.0747 1.0362 -0.1312 61 H23 1s -0.4648 0.2530 0.1307 -0.0233 0.2217 -0.2299 -0.0648 -0.1092 0.5932 -0.0721 62 H23 1s 1.1289 -0.4946 -0.0371 -0.4017 -0.5967 -0.6734 0.0878 -0.0936 2.0838 -0.2332 63 O1 1s -0.0007 0.0069 0.1214 -0.0441 0.0503 -0.0591 -0.0459 -0.0044 -0.2915 0.2565 64 O1 1s 0.0487 -0.1413 -0.0041 -0.0789 -0.0387 -0.1830 -0.0586 -0.0505 -0.2020 0.4688 65 O1 2px -0.0402 0.1731 -0.1217 0.0307 0.0563 0.7112 0.0446 0.1679 0.5257 -0.0661 66 O1 2px -0.0071 -0.0740 0.5261 -0.1186 0.1864 -1.5262 -0.1117 -0.3878 -1.6222 0.1013 67 O1 2px 0.4233 -0.3675 0.2688 -0.0739 -0.0976 -0.1285 0.0057 0.0320 -0.7807 0.0549 68 O1 2pz 0.1721 0.0885 0.0949 0.1106 -0.2082 -0.1472 -0.6497 0.6678 0.0045 -0.0518 69 O1 2pz -0.4137 -0.3173 -0.2796 -0.2769 0.2088 0.2812 1.1511 -1.3321 -0.0049 0.0341 70 O1 2pz -0.6183 -0.0575 0.2120 0.2511 -0.4782 -0.0993 -1.4741 0.1853 -0.2080 -0.5216 71 O1 3d0 -0.0334 0.0286 -0.0113 -0.0058 0.0356 -0.0516 -0.0205 -0.0217 -0.0083 0.2485 72 O1 3d1+ -0.0295 -0.0317 -0.0255 -0.0164 -0.0294 0.0160 0.0672 -0.1108 0.0012 0.1307 73 O1 3d2+ 0.0287 -0.0162 -0.0215 0.0231 -0.0109 0.0720 0.0057 0.0216 0.0574 0.1162 74 O23 1s -0.0416 -0.0048 -0.1004 0.0829 -0.0150 0.0572 -0.0582 -0.0081 -0.5744 0.5051 75 O23 1s -0.1134 0.1682 -0.0435 0.0128 0.0633 0.1817 -0.0975 0.0258 -0.3840 0.9154 76 O23 2px -0.0541 0.0943 0.9377 -0.5204 -0.0994 0.6424 0.0160 0.0716 -0.5349 0.0634 77 O23 2px 0.0361 -0.0036 -1.3714 0.7181 0.2442 -1.0735 -0.0418 -0.1388 1.6435 -0.0965 78 O23 2px 0.7369 -0.3755 0.3928 -0.0798 -0.5760 0.7746 0.1520 0.2743 0.7926 -0.0160 79 O23 2py -0.1976 0.1458 -0.5824 0.4939 0.2392 0.4443 -0.0286 0.1630 -0.9057 0.1096 80 O23 2py 0.2113 -0.0538 1.1616 -0.9396 -0.1985 -1.1179 0.0037 -0.4059 2.8099 -0.1678 81 O23 2py 0.2060 -0.2330 0.0810 -0.0596 0.0981 -0.5761 -0.0374 -0.1363 1.3599 -0.0757 82 O23 2pz 0.3455 -0.2074 0.0529 0.2120 0.0442 0.3076 -0.8838 -0.9440 -0.0015 -0.1068 83 O23 2pz -0.7814 0.5724 -0.0618 -0.4115 0.0632 -0.5594 1.4628 1.8132 0.0236 0.0920 84 O23 2pz -0.6620 0.2443 -0.0424 -0.1642 -0.1991 0.2435 -2.9733 -1.1210 -0.4593 -1.0642 85 O23 3d2- -0.0491 0.0324 0.0808 -0.0463 0.0134 -0.0629 -0.0061 -0.0322 0.0958 0.1893 86 O23 3d1- 0.0441 -0.0515 -0.0191 0.0154 -0.0403 0.0286 -0.0481 -0.1345 -0.0117 -0.2212 87 O23 3d0 0.0281 -0.0230 -0.0058 -0.0213 -0.0428 0.0538 -0.0219 0.0138 -0.0191 0.4851 88 O23 3d1+ 0.0331 -0.0074 -0.0006 -0.0062 -0.0401 0.0129 -0.0326 -0.0353 -0.0068 -0.1116 89 O23 3d2+ 0.0335 0.0177 0.0813 -0.0529 -0.0041 0.0369 0.0026 -0.0093 -0.0559 -0.1191 90 N12 1s 0.0072 -0.0121 -0.0001 0.0190 0.0120 0.0101 0.0024 0.0094 -0.0126 0.0002 91 N12 2px 0.1876 0.9603 0.1325 0.4463 -0.4558 -0.1054 0.0986 -0.2588 0.0645 -0.0055 92 N12 2px -0.4118 -1.1310 -0.0242 -0.4894 0.4266 0.2007 -0.1296 0.0426 -0.2029 -0.0447 93 N12 2py -0.1740 -0.6558 0.3289 0.3472 -0.0932 0.0438 0.0417 0.0784 0.1248 -0.0071 94 N12 2py 0.0539 0.6286 -0.5127 -0.2785 -0.0186 -0.0063 -0.2325 0.1390 -0.3687 -0.0855 95 N12 2pz 0.0500 0.1436 -0.5721 -0.9574 0.0732 -0.0162 -0.2296 0.0058 -0.0334 -0.0094 96 N12 2pz 0.1364 -0.4049 0.8401 1.1884 -0.1204 0.0383 0.0373 0.1675 0.2956 -0.0701 97 N3 1s -0.0015 0.0087 0.0139 -0.0002 -0.0015 -0.0114 0.0018 -0.0079 -0.0054 0.0000 98 N3 2px -0.1741 -0.0122 -0.0841 -0.1025 -0.7208 -0.0235 0.0859 -0.0940 -0.1025 0.0066 99 N3 2px 0.3375 -0.1637 -0.0601 0.1413 0.5168 0.1220 0.0129 0.2235 0.2339 0.0464 100 N3 2pz -0.0778 0.0024 -0.1036 -0.0518 -0.2336 0.0335 -0.0126 -0.0267 -0.0085 -0.0014 101 N3 2pz 0.1473 0.1536 0.1471 0.3039 0.3428 -0.0163 -0.0485 -0.1904 0.1387 -0.0465 102 N45 1s -0.0108 0.0009 -0.0094 0.0082 -0.0016 0.0124 0.0050 -0.0005 -0.0098 0.0038 103 N45 2px -0.0772 -0.3016 0.0566 0.0659 -0.0424 -0.1366 -0.0430 0.1048 0.0601 0.0642 104 N45 2px 0.2732 0.5151 0.0664 -0.1438 0.1174 0.1518 0.0805 0.0852 -0.1451 0.1154 105 N45 2py -0.2044 0.1647 0.0996 0.0164 0.0078 0.0221 -0.0321 -0.0366 0.0945 0.1112 106 N45 2py 0.4815 -0.4018 -0.2419 0.2011 -0.0808 0.1385 0.2907 -0.0242 -0.2190 0.2072 107 N45 2pz -0.4946 0.0136 0.0746 0.1593 -0.0190 0.0084 -0.1152 -0.0036 0.0124 -0.0891 108 N45 2pz 0.8352 -0.1119 -0.1413 -0.0848 -0.0202 -0.0421 -0.0758 0.1569 -0.2314 0.0548 109 N6 1s -0.0101 -0.0004 0.0100 -0.0053 0.0045 -0.0122 -0.0012 0.0021 -0.0042 0.0012 110 N6 2px 0.2868 -0.0220 0.0259 -0.0725 -0.0231 -0.0391 -0.0037 0.0313 -0.0585 -0.0675 111 N6 2px -0.3771 0.0101 -0.1151 0.1131 -0.0549 0.1619 -0.0615 -0.0600 0.1329 -0.1055 112 N6 2pz -0.4807 0.0216 0.0794 0.0613 0.0568 -0.0139 -0.0443 -0.0139 0.0103 -0.0440 113 N6 2pz 0.7427 0.0089 -0.0358 -0.1371 -0.0748 0.1088 -0.0148 -0.1919 -0.1315 0.0212 Orbital 81 82 83 Energy 2.2006 2.2385 2.2436 1 FE1 1s 0.0011 -0.1059 0.0152 2 FE1 1s 0.0044 -0.3701 0.0536 3 FE1 1s -0.0034 0.1348 -0.0210 4 FE1 1s -0.0078 1.0663 -0.1339 5 FE1 1s 0.1294 3.6018 -0.4954 6 FE1 1s 0.0082 0.3545 -0.0475 7 FE1 2px -0.0441 0.0017 0.0111 8 FE1 2px -0.3500 0.0134 0.0876 9 FE1 2px 0.4321 -0.0158 -0.1010 10 FE1 2px -1.0131 -0.0250 -0.1707 11 FE1 2px -0.2897 -0.0047 -0.0386 12 FE1 2pz 0.0013 -0.1036 0.0140 13 FE1 2pz 0.0105 -0.8222 0.1112 14 FE1 2pz -0.0116 1.0260 -0.1390 15 FE1 2pz -0.0010 -1.9700 0.2641 16 FE1 2pz -0.0285 -1.0865 0.1466 17 FE1 3d0 -0.0016 0.0064 -0.0004 18 FE1 3d0 0.0069 0.0587 -0.0090 19 FE1 3d0 -0.0203 0.4751 -0.0606 20 FE1 3d1+ -0.0559 0.0047 0.0390 21 FE1 3d1+ 0.2541 -0.0024 -0.0414 22 FE1 3d1+ 0.2726 0.0298 0.2535 23 FE1 3d2+ 0.0237 -0.0003 0.0071 24 FE1 3d2+ -0.1137 -0.0046 -0.0606 25 FE1 3d2+ -0.1734 -0.0166 -0.1166 26 FE1 4f0 0.0003 -0.0060 0.0010 27 FE1 4f1+ 0.0105 0.0005 0.0056 28 FE1 4f2+ -0.0107 -0.0014 -0.0100 29 FE1 4f3+ 0.0002 -0.0163 0.0022 30 FE2 1s 0.0021 0.0709 -0.0077 31 FE2 1s 0.0088 0.2739 -0.0295 32 FE2 1s -0.0089 -0.1863 0.0193 33 FE2 1s 0.0173 -0.4094 0.0591 34 FE2 1s -0.1333 -3.6536 0.4921 35 FE2 1s -0.0077 -0.4077 0.0555 36 FE2 2px 0.1244 0.0044 0.0217 37 FE2 2px 1.0031 0.0352 0.1752 38 FE2 2px -1.2638 -0.0430 -0.2116 39 FE2 2px 1.3145 0.0174 0.0423 40 FE2 2px 0.4031 0.0025 -0.0031 41 FE2 2pz -0.0022 -0.0421 0.0052 42 FE2 2pz -0.0178 -0.3403 0.0417 43 FE2 2pz 0.0222 0.4625 -0.0566 44 FE2 2pz -0.0131 -1.5558 0.1987 45 FE2 2pz -0.0320 -1.2267 0.1659 46 FE2 3d0 0.0011 0.0282 -0.0038 47 FE2 3d0 -0.0049 -0.1664 0.0227 48 FE2 3d0 0.0455 -0.4265 0.0441 49 FE2 3d1+ -0.0115 -0.0029 -0.0254 50 FE2 3d1+ 0.0354 0.0013 0.0207 51 FE2 3d1+ 0.3972 -0.0168 -0.1041 52 FE2 3d2+ -0.0482 0.0007 0.0071 53 FE2 3d2+ 0.1156 -0.0069 -0.0493 54 FE2 3d2+ 0.5246 0.0017 -0.0955 55 FE2 4f0 -0.0001 0.0080 -0.0013 56 FE2 4f1+ -0.0033 0.0008 0.0067 57 FE2 4f2+ -0.0112 0.0015 0.0107 58 FE2 4f3+ -0.0002 0.0014 -0.0001 59 H1 1s 0.0914 0.0359 0.0158 60 H1 1s 0.2535 -0.0576 -0.2016 61 H23 1s -0.1013 0.0585 -0.0226 62 H23 1s -0.2664 -0.0578 0.2118 63 O1 1s -0.2120 -0.0530 0.7456 64 O1 1s -0.4494 -0.1333 1.1008 65 O1 2px 0.1359 0.0229 0.0739 66 O1 2px -0.3637 0.0068 -0.1103 67 O1 2px -0.2425 0.1317 0.1572 68 O1 2pz -0.0137 -0.0125 -0.0071 69 O1 2pz 0.2959 -0.0697 0.0436 70 O1 2pz 0.6655 -0.2038 0.0364 71 O1 3d0 -0.1067 -0.3093 -0.3969 72 O1 3d1+ -0.2310 0.2836 -0.0153 73 O1 3d2+ -0.0063 -0.1885 -0.2805 74 O23 1s 0.2274 -0.3643 -0.6777 75 O23 1s 0.4771 -0.6324 -0.9752 76 O23 2px 0.0759 -0.0071 0.0189 77 O23 2px -0.1974 -0.0253 0.0440 78 O23 2px -0.1076 -0.1282 -0.0465 79 O23 2py 0.1251 -0.0046 0.0760 80 O23 2py -0.3377 -0.0752 -0.1244 81 O23 2py -0.2310 -0.1806 0.2559 82 O23 2pz 0.0105 -0.0241 0.0119 83 O23 2pz -0.2912 -0.1505 -0.0138 84 O23 2pz -0.7735 -0.4422 0.0654 85 O23 3d2- 0.1523 -0.2692 -0.1211 86 O23 3d1- 0.0959 -0.4799 0.0853 87 O23 3d0 0.1297 -0.4337 0.4901 88 O23 3d1+ -0.6219 -0.2803 0.0413 89 O23 3d2+ 0.2274 0.0428 -0.8769 90 N12 1s 0.0012 -0.0011 0.0009 91 N12 2px 0.0338 -0.0532 0.0315 92 N12 2px -0.0121 -0.0353 -0.0218 93 N12 2py -0.0191 -0.0986 0.0135 94 N12 2py -0.0010 -0.0516 -0.0061 95 N12 2pz -0.0008 -0.0497 0.0273 96 N12 2pz -0.0390 -0.0072 -0.0864 97 N3 1s -0.0011 -0.0011 -0.0002 98 N3 2px -0.0009 0.0655 0.0030 99 N3 2px 0.0041 0.0216 -0.0301 100 N3 2pz 0.0022 -0.0296 -0.0166 101 N3 2pz 0.0352 0.0122 0.0851 102 N45 1s -0.0003 0.0029 0.0010 103 N45 2px 0.0128 0.0394 0.0138 104 N45 2px -0.2348 0.0384 -0.0260 105 N45 2py 0.0440 0.0652 0.0035 106 N45 2py 0.1637 0.0851 -0.0278 107 N45 2pz -0.0402 -0.0471 -0.0183 108 N45 2pz -0.0187 -0.0534 0.0570 109 N6 1s 0.0011 0.0009 -0.0015 110 N6 2px 0.0441 -0.0343 0.0228 111 N6 2px -0.0034 -0.0465 -0.0149 112 N6 2pz 0.0345 -0.0170 0.0273 113 N6 2pz 0.0445 -0.0407 -0.0517 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2700 -2.9709 -1.5343 -0.9114 -0.8418 -0.7850 -0.7719 -0.7316 -0.7148 -1.1375 1 FE1 2py -0.0001 0.1108 -0.0049 0.0062 -0.0016 0.0096 0.0026 0.0053 -0.0002 -0.0002 2 FE1 2py -0.0006 0.7331 -0.0340 0.0438 -0.0116 0.0686 0.0187 0.0379 -0.0016 -0.0013 3 FE1 2py 0.0000 0.3968 -0.0121 0.0191 -0.0107 0.0320 0.0163 0.0476 -0.0018 -0.0019 4 FE1 2py -0.0044 0.0062 0.0162 -0.0072 0.0469 -0.0883 0.0262 -0.0017 0.0027 0.0414 5 FE1 2py -0.0001 0.0004 -0.0017 -0.0117 -0.0364 -0.0502 -0.1182 -0.2398 0.0086 -0.0063 6 FE1 3d2- 0.0002 0.0006 -0.0095 0.0160 0.0046 0.0329 -0.0527 -0.0186 -0.0015 -0.0235 7 FE1 3d2- 0.0000 0.0007 -0.0066 0.0038 0.0029 0.0150 -0.0481 -0.0305 -0.0004 -0.0118 8 FE1 3d2- 0.0038 -0.0005 -0.0055 0.0319 0.0716 0.0033 0.0188 -0.0855 0.0043 0.0375 9 FE1 3d1- -0.0002 0.0001 -0.0140 0.0438 -0.0062 0.0310 -0.0186 -0.0499 0.0016 0.0090 10 FE1 3d1- 0.0011 0.0010 -0.0109 0.0202 -0.0058 0.0149 -0.0228 -0.0672 0.0022 0.0010 11 FE1 3d1- -0.0007 0.0002 0.0043 -0.0102 -0.0521 0.0055 -0.1328 -0.2086 0.0047 -0.0479 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0004 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0009 -0.0010 -0.0002 -0.0012 0.0016 -0.0012 0.0002 -0.0001 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0017 0.0001 0.0002 -0.0002 0.0000 0.0000 -0.0003 15 FE2 2py -0.1128 -0.0001 -0.0044 0.0062 -0.0095 -0.0082 0.0011 0.0006 0.0002 0.0020 16 FE2 2py -0.7497 -0.0010 -0.0310 0.0446 -0.0684 -0.0595 0.0083 0.0043 0.0013 0.0146 17 FE2 2py -0.3819 -0.0006 -0.0074 0.0095 -0.0469 -0.0172 -0.0044 0.0090 0.0006 -0.0086 18 FE2 2py 0.0045 0.0002 0.0319 -0.0645 0.0593 0.1238 -0.0620 -0.0589 -0.0104 -0.0401 19 FE2 2py 0.0005 0.0001 -0.0011 0.0143 0.2604 0.0341 0.1057 0.0088 0.0001 0.0620 20 FE2 3d2- -0.0009 -0.0002 -0.0128 0.0374 0.0636 -0.0761 -0.0204 0.0339 -0.0025 -0.5381 21 FE2 3d2- 0.0000 -0.0002 -0.0103 0.0216 0.0617 -0.0446 -0.0077 0.0255 -0.0013 -0.1058 22 FE2 3d2- -0.0045 -0.0008 -0.0017 0.0193 0.0722 -0.0356 -0.0462 -0.0868 -0.0017 0.0372 23 FE2 3d1- 0.0030 -0.0001 0.0205 -0.0894 -0.0717 0.0570 -0.0532 0.0077 -0.0033 0.7382 24 FE2 3d1- 0.0018 0.0005 0.0163 -0.0525 -0.0825 0.0273 -0.0456 0.0065 -0.0019 0.1487 25 FE2 3d1- 0.0005 -0.0003 0.0067 -0.0486 -0.1847 0.0200 -0.1383 -0.0590 -0.0108 -0.1159 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0001 0.0018 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0011 -0.0009 -0.0017 -0.0017 0.0011 -0.0001 0.0009 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0006 0.0003 0.0001 0.0000 -0.0007 29 H23 1s -0.0005 0.0001 -0.1615 -0.3180 0.0306 -0.0140 0.0649 -0.0395 0.0030 -0.0396 30 H23 1s -0.0033 0.0008 -0.0177 -0.1352 -0.1294 0.0089 0.0533 0.1185 -0.0083 -0.0725 31 O1 2py -0.0005 0.0007 0.0038 -0.0671 0.1157 -0.0676 -0.4089 0.2204 0.3332 0.0038 32 O1 2py -0.0010 0.0012 0.0010 -0.0509 0.0859 -0.0562 -0.3347 0.1987 0.2826 0.0025 33 O1 2py -0.0007 -0.0003 0.0007 -0.0167 -0.1136 0.0031 -0.0509 0.1766 0.0763 -0.0400 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0015 -0.0001 0.0000 -0.0016 0.0012 0.0035 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 0.0001 0.0014 -0.0015 -0.0016 -0.0001 36 O23 1s -0.0031 0.0065 0.6238 -0.0932 -0.0212 -0.0211 0.0520 0.0067 0.0038 -0.0697 37 O23 1s 0.0087 -0.0075 -0.7408 0.1477 -0.0660 0.0474 -0.1189 0.1285 -0.0159 0.0931 38 O23 2px 0.0026 -0.0034 0.0211 0.3980 -0.1214 0.0845 0.2493 -0.1150 0.6352 0.0485 39 O23 2px 0.0010 -0.0027 0.0028 0.3277 -0.1178 0.0743 0.2020 -0.0841 0.5314 0.0481 40 O23 2px 0.0002 -0.0001 0.0103 0.0648 -0.0152 0.0061 0.0436 -0.0522 0.1434 0.0249 41 O23 2py 0.0033 -0.0046 0.0453 0.5599 0.0165 -0.0057 -0.3097 0.1379 -0.3747 0.0918 42 O23 2py 0.0004 -0.0021 0.0106 0.4688 -0.0420 -0.0003 -0.2521 0.1632 -0.3192 0.0894 43 O23 2py -0.0044 -0.0010 0.0211 0.0834 -0.2253 0.0183 -0.0133 0.2432 -0.0973 -0.0396 44 O23 2pz -0.0040 -0.0053 0.0054 -0.0509 -0.0269 0.7732 -0.1765 -0.0862 -0.0086 -0.1527 45 O23 2pz -0.0063 -0.0049 0.0079 -0.0320 0.0231 0.6402 -0.1043 -0.0396 -0.0048 -0.1319 46 O23 2pz -0.0082 0.0011 0.0024 -0.0199 -0.2066 0.0594 -0.2445 -0.2014 0.0022 -0.0946 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0009 -0.0006 0.0014 -0.0003 -0.0042 -0.0023 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0029 0.0045 0.0010 0.0048 0.0027 0.0020 0.0027 49 O23 3d0 0.0007 -0.0007 0.0073 0.0165 -0.0027 -0.0048 -0.0037 0.0045 -0.0005 0.0029 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0019 0.0039 0.0014 0.0007 0.0031 -0.0034 0.0015 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0008 0.0003 -0.0023 0.0010 -0.0059 0.0018 52 N12 1s -0.0001 0.0020 -0.0004 0.0020 0.0043 -0.0212 -0.0540 -0.1274 0.0044 -0.0016 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0049 -0.0140 0.0568 0.1337 0.3203 -0.0089 0.0025 54 N12 2px -0.0015 -0.0011 0.0030 -0.0123 -0.0243 0.0523 0.1291 0.3257 -0.0157 -0.0069 55 N12 2py 0.0000 -0.0024 0.0004 -0.0086 -0.0240 0.0905 0.2314 0.5463 -0.0203 0.0058 56 N12 2py -0.0005 -0.0036 -0.0042 -0.0041 -0.0285 0.1229 0.2915 0.6854 -0.0218 0.0084 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0060 -0.0217 0.0808 0.1959 0.4528 -0.0156 0.0040 58 N12 2pz 0.0001 -0.0023 -0.0021 0.0001 -0.0046 0.0745 0.2404 0.5411 -0.0181 0.0184 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 -0.0036 -0.0001 -0.0036 0.0015 0.0007 60 N3 2py 0.0008 -0.0009 -0.0048 0.0087 0.0088 0.0179 0.0332 0.0611 -0.0041 0.0096 61 N45 1s -0.0020 0.0000 -0.0008 0.0164 0.1318 0.0081 0.0369 -0.0101 0.0016 0.0283 62 N45 2px 0.0012 0.0000 0.0005 -0.0391 -0.3303 -0.0262 -0.0895 0.0283 -0.0013 -0.0799 63 N45 2px 0.0034 0.0004 0.0013 -0.0369 -0.3259 -0.0103 -0.0655 0.0453 -0.0001 -0.0950 64 N45 2py 0.0020 0.0000 0.0015 -0.0681 -0.5662 -0.0360 -0.1528 0.0455 -0.0083 -0.1390 65 N45 2py 0.0053 -0.0002 -0.0040 -0.0753 -0.7238 -0.0586 -0.1930 0.0572 -0.0110 -0.2120 66 N45 2pz -0.0019 0.0000 -0.0007 0.0536 0.4647 0.0338 0.1186 -0.0357 0.0050 0.1116 67 N45 2pz -0.0011 0.0001 -0.0042 0.0673 0.4971 0.0215 0.1837 -0.0212 0.0119 0.1697 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0038 0.0047 0.0013 -0.0015 0.0015 0.0000 69 N6 2py -0.0008 -0.0005 -0.0030 -0.0041 -0.0690 -0.0202 -0.0369 -0.0102 -0.0008 -0.0218 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2064 -0.8896 -0.8400 -0.1630 -0.1320 -0.0825 -0.0565 -0.0297 -0.0221 -0.0148 1 FE1 2py -0.0008 -0.0002 0.0017 -0.0019 0.0017 -0.0025 -0.0006 0.0011 0.0001 -0.0004 2 FE1 2py -0.0057 -0.0013 0.0125 -0.0137 0.0122 -0.0178 -0.0046 0.0082 0.0005 -0.0032 3 FE1 2py -0.0015 0.0009 -0.0059 0.0079 -0.0005 -0.0154 0.0003 0.0125 0.0026 0.0034 4 FE1 2py 0.0031 0.0085 -0.0318 -0.2860 0.0836 0.5082 0.2292 -0.2290 -0.0363 -0.1788 5 FE1 2py -0.0050 -0.0117 0.0593 0.1672 -2.2978 -0.2254 -1.1972 -0.3703 -0.0729 -0.4181 6 FE1 3d2- 0.0062 0.8115 -0.3478 0.0148 0.0016 0.0138 0.0191 0.0002 -0.0044 0.0484 7 FE1 3d2- 0.0026 0.2487 -0.0968 0.0146 -0.0116 -0.0235 -0.0142 -0.0164 -0.0034 0.0279 8 FE1 3d2- -0.0029 -0.0025 0.0499 -0.0648 0.2714 0.4599 0.3596 0.4959 0.0309 0.0835 9 FE1 3d1- -0.0229 -0.3273 -0.8209 0.0056 0.0212 0.0214 0.0295 0.0108 0.0030 -0.0464 10 FE1 3d1- -0.0090 -0.1115 -0.2560 0.0179 -0.0022 -0.0102 0.0010 0.0072 0.0036 -0.0323 11 FE1 3d1- 0.0015 -0.0256 0.1060 0.0667 0.3068 -0.2390 0.0350 -0.1161 -0.0157 0.0796 12 FE1 4f3- 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0002 -0.0001 -0.0006 13 FE1 4f2- -0.0001 0.0003 -0.0004 0.0001 0.0001 0.0000 0.0005 -0.0003 0.0001 -0.0019 14 FE1 4f1- -0.0001 0.0001 0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 0.0005 15 FE2 2py -0.0005 0.0009 0.0001 -0.0038 -0.0004 -0.0018 -0.0020 0.0046 0.0008 -0.0035 16 FE2 2py -0.0039 0.0065 0.0006 -0.0279 -0.0031 -0.0133 -0.0145 0.0341 0.0055 -0.0256 17 FE2 2py 0.0012 0.0013 -0.0011 0.0062 -0.0106 -0.0030 -0.0037 0.0036 0.0039 -0.0211 18 FE2 2py 0.0075 -0.0257 0.0351 -0.2096 0.2426 0.3425 0.3320 -0.0411 -0.0435 0.3873 19 FE2 2py 0.0004 0.0066 -0.0091 1.5876 1.3861 -1.0537 -0.0321 1.6052 0.0779 0.6164 20 FE2 3d2- -0.7342 -0.0043 0.0123 0.0080 0.0007 0.0501 -0.0280 -0.0215 0.0010 -0.0102 21 FE2 3d2- -0.1668 0.0003 -0.0014 0.0118 0.0165 -0.0100 -0.0060 -0.0034 0.0034 0.0095 22 FE2 3d2- 0.0128 -0.0055 0.0381 -0.1134 -0.2863 0.2099 0.0522 0.1273 -0.0636 -0.1717 23 FE2 3d1- -0.5360 0.0253 0.0097 0.0219 0.0238 -0.0039 -0.0323 -0.0215 -0.0018 0.0056 24 FE2 3d1- -0.1215 0.0034 0.0031 -0.0220 0.0085 0.0453 -0.0022 -0.0124 0.0016 -0.0049 25 FE2 3d1- 0.0208 -0.0233 0.0423 0.2619 0.1525 -0.1793 0.0560 0.2649 -0.0464 0.0886 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 0.0000 27 FE2 4f2- 0.0009 0.0000 0.0002 0.0005 0.0005 0.0010 -0.0007 -0.0025 -0.0005 0.0007 28 FE2 4f1- 0.0005 0.0003 -0.0001 -0.0001 0.0001 0.0009 -0.0005 0.0018 0.0002 -0.0006 29 H23 1s 0.0091 -0.0039 -0.0412 0.0007 0.0101 -0.0520 -0.0741 -0.0323 -0.0059 0.0420 30 H23 1s 0.0093 0.0037 -0.0762 -0.2411 0.0391 0.6641 0.5933 -0.2057 0.0168 -0.1685 31 O1 2py 0.0600 -0.0514 -0.0113 -0.0467 0.0336 0.0712 -0.0236 0.0737 -0.0463 0.0397 32 O1 2py 0.0563 -0.0519 -0.0162 -0.0064 0.0232 0.0948 -0.0241 0.1376 -0.0844 0.0726 33 O1 2py 0.0063 -0.0056 -0.0459 -0.2997 0.1590 -0.2446 0.1082 -0.9721 0.3899 -0.2832 34 O1 3d2- 0.0004 -0.0016 -0.0004 -0.0014 0.0006 -0.0026 -0.0021 -0.0010 0.0020 -0.0017 35 O1 3d1- 0.0000 0.0014 0.0001 -0.0003 -0.0015 0.0016 -0.0040 0.0004 -0.0020 -0.0056 36 O23 1s 0.0045 0.0127 -0.0762 -0.0516 0.0310 -0.0759 -0.0824 0.0223 -0.0019 0.0111 37 O23 1s 0.0029 -0.0318 0.1290 0.3441 -0.1704 0.0120 0.0746 -0.0419 -0.0192 0.0117 38 O23 2px -0.0620 0.0431 0.0534 0.0085 -0.0019 -0.1326 -0.0592 -0.0903 -0.0752 0.0158 39 O23 2px -0.0583 0.0421 0.0680 -0.0736 0.0325 -0.1085 -0.0588 -0.1695 -0.1520 0.0276 40 O23 2px -0.0021 0.0069 0.0419 -0.2869 0.0068 1.5617 1.2457 0.4980 0.5619 -0.3035 41 O23 2py 0.0152 -0.0282 0.0701 -0.0904 0.0683 -0.0953 -0.1661 -0.0432 0.0286 0.0994 42 O23 2py 0.0144 -0.0310 0.0850 -0.1645 0.1062 -0.0271 -0.1933 -0.1084 0.0498 0.1671 43 O23 2py 0.0069 -0.0013 -0.0184 -0.9937 0.3284 2.3830 2.5976 -0.6168 -0.2117 -0.9433 44 O23 2pz -0.0321 -0.0616 0.0949 -0.0734 -0.0822 -0.0169 -0.0264 0.1076 0.0121 0.0340 45 O23 2pz -0.0317 -0.0607 0.0988 -0.1082 -0.0899 0.0013 -0.0412 0.1405 0.0260 0.0451 46 O23 2pz 0.0011 -0.0328 0.1019 -0.1097 -1.0097 0.0098 -0.3659 -1.0713 -0.1770 -1.0415 47 O23 3d2- 0.0008 -0.0010 -0.0042 0.0038 -0.0022 0.0020 0.0034 -0.0035 -0.0014 -0.0019 48 O23 3d1- -0.0004 0.0019 -0.0056 -0.0012 -0.0026 0.0016 -0.0003 0.0020 0.0028 0.0010 49 O23 3d0 -0.0006 0.0024 0.0022 -0.0068 0.0028 -0.0038 0.0001 0.0043 0.0005 -0.0047 50 O23 3d1+ -0.0003 -0.0006 -0.0031 -0.0004 0.0002 -0.0012 0.0045 0.0009 -0.0047 0.0051 51 O23 3d2+ -0.0001 -0.0012 0.0021 -0.0038 0.0020 -0.0039 -0.0041 0.0019 -0.0026 -0.0005 52 N12 1s -0.0016 -0.0030 0.0205 -0.0105 0.0133 -0.0070 0.0029 0.0002 -0.0004 -0.0094 53 N12 2px 0.0035 0.0170 -0.0597 -0.0010 0.0422 -0.0211 0.0182 -0.0338 0.0251 -0.1960 54 N12 2px 0.0043 0.0121 -0.0990 0.0059 0.1320 -0.1641 -0.0235 -0.2072 0.0268 -0.6194 55 N12 2py 0.0058 0.0177 -0.1069 0.0196 -0.0054 0.0349 0.0331 -0.0043 -0.0011 0.0214 56 N12 2py 0.0070 0.0356 -0.2024 -0.0426 0.2119 0.1597 0.1609 -0.0738 0.0161 0.0169 57 N12 2pz 0.0038 0.0102 -0.0887 -0.0041 0.0259 0.0381 0.0284 0.0394 -0.0167 0.1832 58 N12 2pz 0.0052 0.0334 -0.1664 -0.0727 0.1753 0.1985 0.1395 0.1121 -0.0291 0.5399 59 N3 2py -0.0001 -0.0057 -0.0018 0.0095 -0.0346 0.0295 -0.0013 0.0158 -0.0040 0.1365 60 N3 2py -0.0004 0.0073 -0.0150 -0.0259 0.0083 0.2071 0.1018 0.1213 -0.0316 0.4039 61 N45 1s -0.0033 0.0030 -0.0008 -0.0274 -0.0047 -0.0037 0.0033 0.0164 0.0031 -0.0069 62 N45 2px 0.0047 -0.0065 0.0005 -0.0491 -0.0485 -0.0934 0.1495 0.0057 0.3021 0.0521 63 N45 2px 0.0067 -0.0056 -0.0093 -0.1639 -0.0867 -0.3101 0.4847 -0.0059 0.9589 0.2510 64 N45 2py 0.0142 -0.0121 0.0025 0.0452 -0.0025 0.0553 0.0856 -0.2736 -0.1941 0.0510 65 N45 2py 0.0167 -0.0174 0.0051 -0.0896 -0.0528 0.1801 0.3526 -0.8855 -0.6123 0.2522 66 N45 2pz -0.0136 0.0080 -0.0012 0.0027 -0.0168 -0.1451 0.2155 -0.1249 -0.0130 0.1088 67 N45 2pz -0.0140 0.0191 -0.0162 0.0216 0.0185 -0.2973 0.6453 -0.3815 -0.0079 0.3424 68 N6 2py 0.0030 -0.0004 0.0008 0.0630 0.0439 0.1231 -0.0857 -0.1562 0.1614 0.0384 69 N6 2py 0.0022 -0.0036 0.0103 0.0928 0.0618 0.4202 -0.2320 -0.4691 0.4960 0.1026 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0091 0.0293 0.0337 0.0734 0.0802 0.1051 0.1453 0.1906 0.2291 0.2545 1 FE1 2py 0.0031 0.0010 0.0011 -0.0037 -0.0021 -0.0017 0.0140 0.0100 0.0034 -0.0011 2 FE1 2py 0.0226 0.0076 0.0079 -0.0269 -0.0155 -0.0124 0.1016 0.0732 0.0247 -0.0082 3 FE1 2py -0.0141 -0.0001 0.0137 -0.0323 -0.0263 -0.0042 0.0823 0.0608 0.0482 -0.0202 4 FE1 2py 0.2623 -0.0049 -0.4311 0.7189 0.4957 0.2522 -1.2498 -0.7487 -0.7871 0.5582 5 FE1 2py 1.6795 0.3890 -0.2779 0.2113 0.7814 -0.7444 0.5126 0.2897 0.6722 -0.1726 6 FE1 3d2- -0.0159 -0.0118 -0.0329 0.0083 0.0004 0.0049 0.0311 0.0329 0.0296 0.0833 7 FE1 3d2- -0.0241 -0.0119 -0.0590 0.0071 0.0041 -0.0132 -0.0047 -0.0269 0.0612 0.1226 8 FE1 3d2- 0.1799 0.0735 0.9643 -0.2337 -0.2563 0.1720 -0.4111 0.0504 -0.5715 -2.6606 9 FE1 3d1- 0.0209 0.0081 0.0011 -0.0041 0.0033 -0.0137 0.0473 0.0064 0.0329 -0.0858 10 FE1 3d1- 0.0135 0.0092 0.0303 -0.0186 -0.0060 -0.0174 -0.0386 -0.0391 -0.0012 -0.1040 11 FE1 3d1- -0.3513 -0.1031 -0.7042 0.1517 0.1632 0.0083 0.1005 -0.3927 0.5277 1.9686 12 FE1 4f3- 0.0006 -0.0015 -0.0005 -0.0001 0.0017 0.0003 0.0006 0.0001 0.0002 0.0007 13 FE1 4f2- 0.0012 0.0005 -0.0009 0.0004 -0.0002 0.0001 0.0011 0.0008 0.0024 0.0001 14 FE1 4f1- 0.0010 0.0000 -0.0011 -0.0002 -0.0004 0.0001 0.0011 -0.0013 0.0026 -0.0005 15 FE2 2py 0.0055 0.0002 0.0064 0.0076 -0.0048 0.0170 0.0058 -0.0011 0.0012 0.0078 16 FE2 2py 0.0407 0.0011 0.0470 0.0561 -0.0351 0.1255 0.0432 -0.0079 0.0092 0.0583 17 FE2 2py 0.0294 -0.0014 0.0138 0.0334 -0.0285 0.0713 0.0323 -0.0155 0.0246 0.0317 18 FE2 2py -0.7484 -0.0197 -0.1770 -0.9562 0.2757 -1.5386 -0.5152 0.3730 -0.5354 -0.5426 19 FE2 2py -0.0543 -0.0621 1.4467 -0.1222 -0.3397 0.3150 -0.4233 -0.6081 -0.0947 -0.3232 20 FE2 3d2- -0.0140 -0.0055 0.0225 -0.0004 -0.0336 0.0324 -0.0421 0.0731 0.0342 -0.0071 21 FE2 3d2- -0.0286 -0.0092 0.0230 -0.0217 -0.0383 0.0008 -0.0612 0.0345 0.0449 -0.0350 22 FE2 3d2- 0.6291 0.1971 -0.7423 0.3523 1.0675 -0.6190 1.4359 -1.7655 -0.7070 1.0024 23 FE2 3d1- -0.0151 -0.0003 -0.0125 -0.0129 0.0051 -0.0263 -0.0294 0.0719 -0.0026 -0.0084 24 FE2 3d1- -0.0017 -0.0063 0.0334 0.0078 -0.0481 0.0625 -0.0021 0.0554 0.0253 0.0188 25 FE2 3d1- 0.2636 0.1155 -0.2872 0.2793 0.8220 -0.3538 0.6477 -1.3081 -0.8780 0.5357 26 FE2 4f3- 0.0003 0.0007 -0.0011 0.0003 0.0011 0.0000 0.0002 -0.0002 0.0002 0.0004 27 FE2 4f2- 0.0005 0.0001 -0.0003 0.0001 0.0012 -0.0017 -0.0009 0.0005 -0.0020 -0.0019 28 FE2 4f1- 0.0000 -0.0002 0.0009 -0.0005 -0.0017 0.0012 0.0008 -0.0018 0.0023 -0.0009 29 H23 1s 0.0117 0.0061 0.0426 0.0328 0.0396 0.0146 -0.0047 0.1551 -0.2321 0.0977 30 H23 1s -0.2063 0.0182 -0.0568 0.1085 0.1552 0.2298 0.0176 2.0424 -3.4088 1.0886 31 O1 2py 0.0677 0.0621 0.0674 -0.0243 0.0425 0.0307 -0.0114 0.0957 0.0983 0.0988 32 O1 2py 0.1066 0.1342 0.1670 -0.0957 0.1088 0.0708 -0.0766 0.2116 0.2702 0.2506 33 O1 2py -1.1227 -0.9722 -0.9418 0.5997 -1.7377 0.2630 0.0466 0.8084 0.1756 0.7416 34 O1 3d2- 0.0002 -0.0037 -0.0006 0.0037 -0.0094 0.0048 0.0065 0.0111 0.0054 0.0092 35 O1 3d1- -0.0018 -0.0035 0.0039 0.0013 -0.0006 0.0055 -0.0070 0.0010 0.0002 -0.0064 36 O23 1s 0.0694 0.0160 0.0456 0.0151 0.0008 0.0357 0.0597 0.0829 -0.0291 0.0536 37 O23 1s -0.1708 -0.0313 -0.2709 -0.1031 0.1695 -0.4556 -0.6882 -0.7071 0.3698 -0.4482 38 O23 2px -0.0858 0.0981 -0.0382 -0.0681 0.1032 0.0417 -0.0233 -0.0022 -0.2547 -0.0563 39 O23 2px -0.1598 0.2465 -0.1376 -0.1876 0.3434 0.1367 -0.0395 0.0449 -0.7971 -0.1501 40 O23 2px 0.7463 -0.9873 0.3683 1.4490 -0.6127 -1.6101 0.3232 -0.1236 -2.0344 -0.2052 41 O23 2py 0.0592 -0.0370 0.0902 0.0669 0.0481 -0.0746 -0.0421 0.1698 -0.2797 0.0885 42 O23 2py 0.1073 -0.0864 0.1524 0.2071 0.1447 -0.2082 -0.1763 0.4576 -0.9171 0.2278 43 O23 2py -1.8002 0.3102 -1.5556 -0.9954 -0.1413 1.5644 0.3544 1.7035 -2.6109 1.2470 44 O23 2pz -0.0990 -0.0229 0.1430 -0.0297 -0.0853 0.0799 0.0021 -0.1564 -0.0597 0.1462 45 O23 2pz -0.1307 -0.0374 0.3375 -0.1206 -0.2633 0.1658 -0.0070 -0.3563 -0.1485 0.3597 46 O23 2pz 1.8839 0.2553 -3.3803 3.0196 2.7904 0.3774 0.8421 -0.5932 0.5868 2.2450 47 O23 3d2- -0.0048 0.0026 -0.0019 -0.0016 0.0029 0.0080 0.0017 0.0121 -0.0199 0.0052 48 O23 3d1- -0.0056 0.0029 0.0055 -0.0095 -0.0066 -0.0077 0.0045 -0.0024 -0.0018 -0.0003 49 O23 3d0 0.0068 0.0020 -0.0002 -0.0001 -0.0009 0.0033 0.0142 -0.0137 0.0009 -0.0164 50 O23 3d1+ 0.0003 -0.0062 -0.0003 -0.0100 -0.0005 -0.0094 0.0108 -0.0025 -0.0014 0.0069 51 O23 3d2+ 0.0007 0.0059 -0.0003 -0.0075 -0.0004 0.0125 0.0054 0.0071 0.0198 0.0082 52 N12 1s 0.0200 0.0068 0.0019 -0.0046 0.0096 -0.0233 0.0813 0.0480 0.0120 -0.0178 53 N12 2px 0.0194 -0.2188 0.0674 -0.1686 0.1436 0.0186 -0.0235 -0.0055 -0.0110 0.0892 54 N12 2px -0.0035 -0.6923 -0.0449 -0.6052 0.6399 0.0705 -0.4235 -0.3813 0.0587 1.4137 55 N12 2py -0.2468 0.1027 0.0912 0.2227 0.0613 -0.0326 0.0415 -0.0143 0.0064 -0.0051 56 N12 2py -0.7580 0.3114 0.1683 0.9671 0.2665 -0.0618 -0.4146 -0.4765 -0.0310 0.1750 57 N12 2pz 0.0964 -0.0209 -0.1520 -0.1036 -0.1739 0.0879 -0.0206 0.0168 -0.1052 -0.0685 58 N12 2pz 0.2685 -0.0715 -0.2539 -0.4796 -0.8714 0.5037 -0.8514 -0.2101 -0.6781 -0.8144 59 N3 2py -0.0717 -0.1744 0.0035 0.0223 0.1337 0.1063 0.0376 0.0062 0.0248 -0.0792 60 N3 2py -0.1755 -0.5228 0.1650 0.0639 0.4925 0.4958 0.1401 0.1266 -0.0127 -1.1385 61 N45 1s 0.0198 0.0013 0.0518 0.0294 -0.0167 0.0696 -0.0010 -0.0223 -0.0189 0.0004 62 N45 2px 0.0042 0.0767 -0.0262 -0.0435 0.0974 0.0329 -0.0889 0.0885 0.0211 -0.0295 63 N45 2px -0.2334 0.2588 0.0103 -0.4338 0.1618 -0.0205 -0.8719 1.0350 0.4160 -0.4846 64 N45 2py 0.0417 -0.0274 0.0656 -0.0038 -0.0344 -0.0725 0.0201 -0.0116 -0.0064 -0.0254 65 N45 2py -0.0210 -0.1285 0.1553 -0.2662 -0.0981 -0.7386 -0.0059 0.0071 0.0613 -0.1699 66 N45 2pz 0.1001 0.0189 0.1946 -0.0096 -0.0067 -0.0020 -0.0347 -0.0229 0.0842 -0.0019 67 N45 2pz 0.3948 0.0243 1.2681 0.0243 -0.5362 0.6517 -0.3860 0.3159 0.4339 -0.2630 68 N6 2py 0.0153 0.0564 0.0349 -0.0725 0.0211 0.0268 0.0776 -0.0758 -0.0016 0.0173 69 N6 2py 0.1533 0.2694 -0.0032 -0.2320 0.3073 0.0272 0.7198 -0.8685 -0.2703 0.3476 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2677 0.3551 0.7107 0.7887 0.8504 0.9941 1.0870 1.1976 1.2137 1.2270 1 FE1 2py 0.0005 -0.0182 0.0043 -0.0163 -0.0111 0.0021 -0.0021 0.0046 0.0050 0.0002 2 FE1 2py 0.0034 -0.1334 0.0318 -0.1222 -0.0832 0.0160 -0.0162 0.0350 0.0385 0.0013 3 FE1 2py -0.0114 -0.1433 -0.0143 0.0716 0.0306 -0.0102 0.0065 -0.0164 -0.0316 -0.0016 4 FE1 2py 1.0129 2.2983 0.3416 -0.2678 0.1470 0.1767 -0.1364 -0.4266 0.1970 0.0224 5 FE1 2py -0.2431 1.1949 -0.3525 0.5392 0.3452 -0.2255 -0.0195 0.3963 -0.2289 -0.0247 6 FE1 3d2- -0.0502 0.0123 -0.0489 0.0052 0.0693 -0.4364 -0.2415 -0.1156 0.0798 0.0097 7 FE1 3d2- -0.0518 0.0183 0.1064 -0.1611 -0.2242 0.9281 0.5514 0.2238 -0.1635 -0.0195 8 FE1 3d2- 1.2633 -0.9147 0.2394 0.1589 0.4031 -1.1863 -0.6937 0.1000 -0.2580 -0.0452 9 FE1 3d1- -0.0244 0.0071 -0.0267 0.1956 -0.0265 0.2769 0.0882 -0.1940 0.1460 0.0215 10 FE1 3d1- -0.0055 0.0450 0.0968 -0.5762 -0.0695 -0.5449 -0.1522 0.4049 -0.3437 -0.0474 11 FE1 3d1- -0.5138 -2.2295 -0.4174 0.7611 0.2835 0.7071 0.2987 0.0453 0.2674 0.0448 12 FE1 4f3- 0.0002 -0.0002 -0.0002 0.0003 0.0004 0.0002 -0.0001 0.0000 0.0003 0.0005 13 FE1 4f2- 0.0016 -0.0042 -0.0007 0.0006 0.0015 -0.0015 0.0008 0.0003 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0029 0.0008 0.0026 -0.0010 0.0006 -0.0017 0.0014 -0.0012 -0.0001 15 FE2 2py 0.0137 0.0126 -0.0190 -0.0034 -0.0065 0.0067 -0.0032 0.0053 0.0041 -0.0002 16 FE2 2py 0.1021 0.0937 -0.1439 -0.0255 -0.0494 0.0512 -0.0243 0.0407 0.0316 -0.0018 17 FE2 2py 0.0575 0.0615 0.0970 0.0176 0.0370 -0.0297 0.0412 -0.0427 -0.0194 0.0020 18 FE2 2py -0.6785 -2.0048 -0.4202 0.2016 -0.0763 -0.0989 -0.4405 -0.1302 0.1125 0.0181 19 FE2 2py -1.0763 -0.7465 0.6387 -0.1682 0.3236 -0.1771 0.2516 0.0708 -0.3416 -0.0193 20 FE2 3d2- -0.0407 0.0204 0.0265 -0.1702 0.4065 0.2119 -0.2348 0.0776 0.0406 0.0030 21 FE2 3d2- -0.0069 -0.0169 -0.2050 0.3503 -1.0112 -0.4833 0.5648 -0.2049 -0.0856 -0.0061 22 FE2 3d2- 1.0100 -0.0625 0.1301 -0.1955 1.4952 0.3530 -0.2061 0.4457 0.6098 0.0455 23 FE2 3d1- 0.0374 -0.0191 -0.2037 -0.1436 0.2397 -0.0999 0.3875 -0.1136 0.1059 0.0112 24 FE2 3d1- 0.0351 0.0549 0.6627 0.3688 -0.4853 0.1978 -0.9379 0.2785 -0.2809 -0.0309 25 FE2 3d1- -1.4898 -1.7914 -0.9965 -0.2576 0.6702 0.1857 0.2694 0.1227 0.6474 0.0593 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0001 0.0002 0.0002 0.0002 0.0001 0.0006 -0.0041 27 FE2 4f2- -0.0031 -0.0015 -0.0018 0.0008 -0.0016 0.0012 -0.0025 0.0012 0.0033 0.0004 28 FE2 4f1- 0.0022 0.0023 0.0021 0.0013 0.0004 0.0014 0.0030 -0.0008 0.0012 0.0003 29 H23 1s 0.0186 0.0029 -0.1441 -0.2414 -0.1136 -0.0852 0.4311 1.2619 -0.6329 -0.0744 30 H23 1s 1.0351 -0.3386 0.1629 0.3577 -0.2687 0.5422 -1.1917 -2.7646 1.5847 0.1841 31 O1 2py 0.0107 -0.0076 -0.0785 -0.1775 0.0653 -0.0973 -0.0454 -0.0018 -0.0367 0.0231 32 O1 2py -0.0360 -0.0215 0.0821 0.1808 -0.0368 0.0753 0.0790 -0.0199 -0.0147 -0.0448 33 O1 2py -0.1551 0.0227 -0.2043 -0.1025 -0.9429 0.4716 0.2004 -0.3011 0.1476 0.1798 34 O1 3d2- 0.0093 -0.0081 -0.0130 -0.0339 0.0413 -0.0446 -0.0092 0.0030 0.0084 0.0043 35 O1 3d1- 0.0045 0.0083 -0.0205 0.0052 0.0298 0.0448 0.0195 0.0028 0.0010 0.0162 36 O23 1s 0.1014 -0.0653 -0.0183 -0.0260 -0.0095 -0.0505 0.2153 0.1171 -0.0971 -0.0094 37 O23 1s -1.6384 0.9339 -0.2915 -0.3085 -0.2116 0.0220 0.0926 0.2884 -0.1790 -0.0136 38 O23 2px 0.0191 -0.0013 0.1165 0.2119 -0.0791 0.1422 0.0050 0.1477 -0.1168 0.0513 39 O23 2px 0.0673 0.0873 -0.0247 -0.0645 0.0644 -0.0067 -0.3487 -0.1690 0.2691 -0.0775 40 O23 2px 1.7380 -0.7698 0.2269 0.0923 0.7908 -0.1955 -0.7901 -0.6643 0.5203 0.3348 41 O23 2py 0.0628 -0.0399 0.0458 0.0156 0.0036 0.0492 -0.0907 0.2306 -0.2130 -0.0422 42 O23 2py 0.0429 0.0864 0.1173 0.2426 0.0330 0.1392 -0.4364 -0.3039 0.3547 0.0794 43 O23 2py 2.6934 -1.0763 0.0014 -0.0281 -0.5393 0.6154 -0.9722 -1.7965 1.2728 -0.0183 44 O23 2pz 0.1059 0.2419 -0.0861 0.0685 -0.0251 -0.1753 0.1483 -0.1409 0.0306 0.0070 45 O23 2pz 0.3183 0.8052 -0.0689 0.0314 0.0619 -0.0350 0.2505 -0.2281 0.2433 0.0261 46 O23 2pz 0.2981 1.0159 -0.7479 0.2838 0.7736 0.9664 0.2119 0.3386 0.4040 0.0381 47 O23 3d2- -0.0050 0.0053 -0.0369 -0.0655 0.0114 -0.0509 0.0735 0.1698 -0.0654 -0.0138 48 O23 3d1- -0.0037 -0.0063 0.0263 -0.0154 0.0127 0.0612 -0.0691 0.0764 -0.0418 -0.0210 49 O23 3d0 0.0139 -0.0073 0.0069 0.0231 -0.0431 0.0378 0.0249 -0.0973 0.0567 0.0060 50 O23 3d1+ -0.0069 -0.0132 0.0387 -0.0148 -0.0268 -0.0160 -0.0623 0.0415 -0.0290 0.0240 51 O23 3d2+ 0.0135 -0.0110 0.0066 -0.0010 0.0404 -0.0214 -0.0528 -0.0943 0.0468 -0.0009 52 N12 1s -0.0347 0.0866 0.0357 -0.1343 -0.0735 0.0189 0.0069 -0.0273 0.0201 0.0020 53 N12 2px -0.0552 0.0322 -0.1240 0.4416 0.2330 0.0641 0.0833 0.2426 0.0820 -0.2593 54 N12 2px -0.2745 0.0242 0.1028 -0.4729 -0.2502 0.3780 0.1526 -0.2436 0.1006 0.1589 55 N12 2py -0.0149 0.0674 -0.1487 0.5302 0.3322 -0.0542 0.0085 0.2378 -0.2042 0.1173 56 N12 2py 0.4557 -0.1426 0.3912 -1.1427 -0.4441 0.2317 0.0661 -0.1656 0.1604 -0.0622 57 N12 2pz -0.0765 0.1048 -0.1882 0.4947 0.2327 -0.1917 -0.0447 0.0841 -0.2443 -0.0105 58 N12 2pz 0.4683 0.5746 0.3798 -0.9583 -0.4674 -0.0263 -0.0403 -0.1969 0.1204 -0.0034 59 N3 2py 0.0400 0.0128 0.0333 -0.1147 -0.0371 -0.0756 -0.0611 -0.0866 -0.1334 -0.1251 60 N3 2py 0.4687 -0.0717 0.1091 -0.1657 -0.0081 -0.2152 -0.1038 0.1214 -0.0322 0.0435 61 N45 1s -0.0877 -0.0465 -0.1435 -0.0201 -0.0468 0.0243 -0.0287 0.0017 0.0183 0.0002 62 N45 2px -0.0533 0.0248 0.4791 0.0942 0.0642 -0.2046 0.2416 0.3623 0.5606 0.9898 63 N45 2px 0.0995 0.1783 -0.5052 0.0441 -0.5515 -0.0340 -0.1011 -0.4531 -0.5080 -0.7631 64 N45 2py -0.0598 -0.0407 0.5608 0.0805 0.2018 -0.2555 0.3228 0.0726 -0.0063 -0.5342 65 N45 2py 0.5198 -0.1380 -1.2474 -0.0924 -0.4089 0.0356 -0.0824 -0.1671 0.2037 0.4198 66 N45 2pz 0.1494 0.0200 -0.5361 -0.0018 -0.2203 0.0620 -0.3531 0.5212 0.5391 0.0533 67 N45 2pz 0.1278 0.5691 1.1239 0.1114 0.1108 -0.1398 0.1403 -0.3261 -0.7259 -0.0702 68 N6 2py 0.0113 -0.0323 -0.1314 -0.0392 0.0445 0.0512 -0.0392 -0.2322 -0.5983 0.5297 69 N6 2py 0.1645 -0.2023 -0.1850 -0.0837 0.2726 0.0473 0.0416 0.2755 0.6219 -0.3894 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2588 1.2663 1.2901 1.3005 1.3141 1.3217 1.3378 1.4188 1.4622 2.2004 1 FE1 2py 0.0017 -0.0003 -0.0076 -0.0038 0.0011 -0.0064 0.0055 -0.0382 -0.0105 -0.0433 2 FE1 2py 0.0128 -0.0023 -0.0583 -0.0288 0.0083 -0.0489 0.0419 -0.2935 -0.0802 -0.3436 3 FE1 2py -0.0032 0.0024 0.0599 0.0441 -0.0117 0.0650 -0.0194 0.2564 0.0256 0.4242 4 FE1 2py -0.0996 -0.0090 -0.1921 -0.1753 0.0388 -0.3391 -0.1075 -0.7297 1.0449 -0.9959 5 FE1 2py 0.0576 0.0277 0.0976 -0.3149 0.1060 0.2433 -0.1761 -0.0762 -0.1655 -0.2853 6 FE1 3d2- -0.0535 -0.0078 -0.2553 -0.1049 0.0302 0.0666 0.0783 -0.0008 0.0284 -0.0230 7 FE1 3d2- 0.0933 0.0176 0.6311 0.3102 -0.0908 -0.1245 -0.1810 0.2487 -0.1404 0.1098 8 FE1 3d2- 0.3341 -0.0628 -1.0099 0.2604 -0.1670 -0.3995 0.3823 -0.2734 -0.4387 0.1729 9 FE1 3d1- -0.1893 -0.0073 -0.2241 -0.2699 0.1026 -0.0723 0.1114 -0.0192 -0.0486 -0.0550 10 FE1 3d1- 0.4019 0.0176 0.5389 0.6869 -0.2547 0.2975 -0.2426 0.4003 0.0365 0.2497 11 FE1 3d1- -0.3481 0.0273 0.4595 -0.5445 0.3037 0.2039 0.1914 0.1128 -0.6571 0.2715 12 FE1 4f3- -0.0002 0.0095 0.0002 -0.0006 -0.0014 -0.0002 0.0007 0.0001 -0.0003 -0.0005 13 FE1 4f2- 0.0005 -0.0002 0.0044 0.0011 0.0001 -0.0047 -0.0016 0.0128 -0.0068 0.0099 14 FE1 4f1- 0.0008 0.0001 0.0010 0.0011 -0.0007 0.0040 -0.0032 0.0116 0.0057 0.0103 15 FE2 2py 0.0009 0.0001 -0.0092 -0.0004 -0.0002 -0.0058 0.0093 -0.0428 -0.0125 0.1235 16 FE2 2py 0.0070 0.0009 -0.0710 -0.0032 -0.0014 -0.0451 0.0726 -0.3341 -0.0979 0.9962 17 FE2 2py 0.0020 0.0001 0.0615 -0.0088 0.0053 0.0627 -0.0734 0.3191 0.1574 -1.2548 18 FE2 2py 0.0056 -0.0128 0.0967 0.1358 -0.0429 -0.1889 0.0970 -0.2190 -1.2970 1.3038 19 FE2 2py -0.3076 0.0006 -0.2701 0.0403 -0.0209 0.1427 0.1234 -0.1780 0.0699 0.4025 20 FE2 3d2- -0.0197 0.0007 -0.0141 -0.0369 0.0218 0.0502 0.0521 -0.0081 -0.0440 0.0502 21 FE2 3d2- 0.0792 -0.0011 0.0679 0.0960 -0.0612 -0.1114 -0.2005 0.1647 0.2713 -0.1223 22 FE2 3d2- -0.0836 -0.0088 0.1652 -0.5989 0.3183 -0.3086 0.3558 -0.4118 0.1316 -0.5038 23 FE2 3d1- -0.0208 0.0017 0.0370 -0.0049 0.0030 0.0665 -0.0232 0.0456 0.0253 -0.0099 24 FE2 3d1- 0.0274 -0.0062 -0.1356 0.0439 -0.0206 -0.2592 0.1219 -0.3390 -0.3041 0.0314 25 FE2 3d1- -0.1601 0.0034 0.4611 -0.2075 0.1443 -0.0751 0.0852 0.1520 -0.6596 0.4065 26 FE2 4f3- -0.0004 0.0086 0.0000 0.0003 0.0008 -0.0002 0.0001 0.0003 -0.0003 -0.0003 27 FE2 4f2- 0.0014 0.0001 -0.0016 0.0009 -0.0002 0.0061 0.0032 -0.0089 -0.0162 0.0112 28 FE2 4f1- -0.0033 0.0000 -0.0002 -0.0012 0.0005 0.0046 -0.0011 0.0139 0.0058 -0.0032 29 H23 1s -0.0902 0.0057 -0.6753 -0.6090 0.2348 -0.0116 0.4387 -0.3774 -0.1564 -0.1650 30 H23 1s -0.0198 -0.0301 1.1386 1.1798 -0.5140 -0.6704 -0.9297 -1.2781 -0.2163 -0.4378 31 O1 2py -0.0008 -0.5991 0.0337 -0.0916 -0.0732 -0.7513 -0.0245 0.1697 -0.0092 0.0026 32 O1 2py 0.0062 0.8074 0.0070 0.1158 0.0943 1.1970 0.0367 -0.1766 0.0462 -0.0039 33 O1 2py -0.1014 -0.5630 0.3135 0.2840 -0.0147 -0.2559 -0.4183 0.5336 0.1536 0.0073 34 O1 3d2- 0.0136 0.0115 0.0056 0.0273 -0.0002 0.0721 -0.0054 0.0013 0.0130 -0.1709 35 O1 3d1- -0.0043 0.0026 0.0135 -0.0136 -0.0070 -0.0086 0.0000 -0.0021 0.0222 -0.3534 36 O23 1s 0.0398 0.0140 0.0822 0.0422 -0.0126 0.1975 -0.0392 0.1118 0.0042 0.3885 37 O23 1s -0.1931 0.0131 -0.2589 -0.2679 0.0821 0.1182 -0.0157 0.3328 0.0764 0.8090 38 O23 2px -0.0917 -0.9753 -0.0608 -0.1910 -0.0902 0.8247 0.0726 0.4602 0.1579 0.1176 39 O23 2px -0.0219 1.2805 -0.2757 0.0082 0.1682 -1.4915 0.0445 -1.1568 -0.3955 -0.3164 40 O23 2px 0.1471 -1.0063 0.0298 0.2341 0.1512 -0.0903 0.0795 -0.6269 -0.1652 -0.2062 41 O23 2py -0.1400 0.5604 -0.2112 -0.2461 0.2024 -0.1868 0.0236 1.1648 0.2572 0.2059 42 O23 2py -0.0493 -0.7626 -0.2412 -0.0779 -0.1181 -0.0439 0.2088 -2.3991 -0.6001 -0.5492 43 O23 2py 0.0284 0.5144 0.6595 0.7316 -0.4456 -0.7367 -0.5575 0.0379 0.0608 -0.3608 44 O23 2pz -0.1534 -0.0041 -0.0562 0.1618 -0.0444 0.0787 0.2414 0.3730 -1.3429 0.0214 45 O23 2pz 0.0762 -0.0014 -0.2626 -0.6528 0.1984 -0.1341 -0.3813 -0.6950 2.6153 -0.5040 46 O23 2pz -0.6632 0.0374 0.9239 -0.0540 0.2096 0.1133 0.5190 0.2955 -0.7339 -1.1890 47 O23 3d2- 0.0132 -0.0088 -0.0659 -0.0417 0.0042 0.0093 0.0459 -0.1068 -0.0228 -0.0725 48 O23 3d1- 0.0376 -0.0001 0.0802 0.0674 -0.0089 -0.0044 -0.0153 0.0298 -0.1684 -0.5043 49 O23 3d0 0.0130 -0.0015 0.0852 0.0718 -0.0297 -0.0359 -0.0634 0.0873 0.0323 0.1900 50 O23 3d1+ 0.0283 0.0033 0.0349 0.0392 -0.0374 0.0072 -0.0017 0.0197 -0.1209 0.0929 51 O23 3d2+ 0.0070 -0.0151 0.0493 0.0422 -0.0326 0.0793 -0.0277 0.0628 0.0289 -0.1543 52 N12 1s -0.0110 -0.0002 -0.0078 0.0156 -0.0051 0.0196 0.0087 0.0191 0.0147 0.0021 53 N12 2px 0.1974 -0.2006 -0.4778 0.8739 0.5943 -0.1191 -0.1321 0.0337 0.0633 -0.0199 54 N12 2px -0.1974 0.2196 0.7000 -0.6413 -0.4426 0.2898 0.0016 0.0131 0.2078 0.0057 55 N12 2py 0.1437 0.1088 -0.0253 -0.2957 -0.6202 -0.0493 -0.7707 -0.0551 -0.1691 0.0103 56 N12 2py -0.0408 -0.1098 0.2237 0.5687 0.3798 0.1189 0.6930 0.2114 0.2670 -0.0021 57 N12 2pz 0.0080 0.0235 0.8367 -0.1304 0.2782 -0.0773 0.7086 -0.0589 0.0843 -0.0015 58 N12 2pz 0.1344 -0.0327 -0.6969 0.4249 -0.3693 -0.1728 -0.6618 0.0316 0.2566 -0.0660 59 N3 2py -0.0957 -0.0718 0.2341 -0.2984 0.6681 0.0801 -0.5297 -0.0716 -0.1597 0.0226 60 N3 2py 0.1445 0.0668 -0.3670 0.3736 -0.5693 -0.1925 0.5422 0.1081 -0.0292 -0.0067 61 N45 1s 0.0131 0.0007 0.0131 0.0035 -0.0019 0.0154 -0.0097 0.0202 -0.0030 -0.0015 62 N45 2px 0.0438 0.0065 0.0923 -0.0205 0.2628 -0.0755 -0.0575 0.0221 -0.0236 0.0447 63 N45 2px 0.0557 0.0574 -0.0922 0.2325 -0.3536 0.2430 -0.0493 0.1335 -0.1029 0.1382 64 N45 2py -0.8554 -0.0014 0.0926 0.1568 -0.2080 -0.0867 -0.0619 -0.1038 0.0827 0.0634 65 N45 2py 0.8959 -0.0342 0.0067 -0.1541 0.1937 0.1537 -0.0385 0.2784 -0.0403 -0.0760 66 N45 2pz -0.7661 0.0080 0.2532 0.1705 -0.0642 0.0285 -0.1545 0.0179 0.0300 -0.0605 67 N45 2pz 0.5873 -0.0030 -0.4825 -0.1074 0.0170 0.1281 0.1618 -0.1456 0.2802 -0.0689 68 N6 2py -0.4059 0.0069 -0.0998 0.2766 0.0342 0.0061 -0.0334 -0.0763 0.0581 -0.0057 69 N6 2py 0.3506 0.0256 0.1386 -0.4416 0.0578 -0.1214 0.0760 0.0307 0.0744 -0.1607 Orbital 51 52 Energy 2.2402 2.2451 1 FE1 2py 0.0015 -0.0087 2 FE1 2py 0.0120 -0.0687 3 FE1 2py -0.0129 0.0784 4 FE1 2py -0.0708 0.1898 5 FE1 2py -0.0163 0.0436 6 FE1 3d2- -0.0047 0.0089 7 FE1 3d2- 0.0255 -0.0647 8 FE1 3d2- 0.0413 -0.1200 9 FE1 3d1- 0.0117 -0.0371 10 FE1 3d1- -0.0109 0.0362 11 FE1 3d1- 0.0787 -0.2470 12 FE1 4f3- -0.0060 -0.0020 13 FE1 4f2- 0.0034 -0.0102 14 FE1 4f1- 0.0017 -0.0054 15 FE2 2py 0.0075 -0.0229 16 FE2 2py 0.0602 -0.1846 17 FE2 2py -0.0734 0.2242 18 FE2 2py 0.0304 -0.0683 19 FE2 2py 0.0044 -0.0050 20 FE2 3d2- -0.0028 0.0070 21 FE2 3d2- 0.0161 -0.0481 22 FE2 3d2- 0.0245 -0.0831 23 FE2 3d1- -0.0090 0.0252 24 FE2 3d1- 0.0109 -0.0224 25 FE2 3d1- -0.0237 0.0891 26 FE2 4f3- -0.0047 -0.0014 27 FE2 4f2- -0.0032 0.0101 28 FE2 4f1- 0.0018 -0.0063 29 H23 1s -0.0058 0.0289 30 H23 1s 0.1060 -0.3359 31 O1 2py 0.0073 0.0132 32 O1 2py 0.0136 -0.0509 33 O1 2py -0.1409 0.0590 34 O1 3d2- 0.7040 -0.2895 35 O1 3d1- 0.0244 0.0264 36 O23 1s -0.3782 1.2024 37 O23 1s -0.5540 1.7576 38 O23 2px 0.0366 -0.0654 39 O23 2px -0.0340 0.1294 40 O23 2px -0.1250 -0.2787 41 O23 2py 0.0216 -0.1067 42 O23 2py -0.0355 0.1265 43 O23 2py 0.1715 -0.1602 44 O23 2pz 0.0056 -0.0155 45 O23 2pz -0.0284 0.0685 46 O23 2pz -0.0186 0.0320 47 O23 3d2- -0.3482 -0.8270 48 O23 3d1- -0.0299 -0.0323 49 O23 3d0 0.2094 -0.7055 50 O23 3d1+ 0.0549 0.0037 51 O23 3d2+ -0.8962 -0.4533 52 N12 1s 0.0004 -0.0012 53 N12 2px -0.0122 -0.0031 54 N12 2px 0.0293 0.0268 55 N12 2py 0.0137 -0.0212 56 N12 2py -0.0322 0.0345 57 N12 2pz 0.0097 -0.0328 58 N12 2pz -0.0435 0.1416 59 N3 2py -0.0031 -0.0138 60 N3 2py 0.0210 0.0124 61 N45 1s 0.0008 -0.0024 62 N45 2px -0.0104 -0.0162 63 N45 2px 0.0347 0.0257 64 N45 2py 0.0177 -0.0275 65 N45 2py -0.0339 0.0266 66 N45 2pz -0.0129 0.0414 67 N45 2pz 0.0252 -0.0856 68 N6 2py -0.0067 -0.0080 69 N6 2py 0.0213 0.0133 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 u2uuuu uuuu -0.995701 0.991421 4 uuu2uu uuuu 0.084211 0.007091 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.06 0.56 Integral section 0.00 0.00 Orbital transfm. 0.06 0.21 3-part. density 1.03 1.18 Integral section 0.75 1.44 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 21 24 Cond nr: 8.5 3.6 CPU sec: 32.3 21.4 53.7 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 16 20 Cond nr: 94. 29. CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 52 48 Cond nr: 21. 8.9 CPU sec: 59.5 8.6 68.0 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .49E+03 .35E+03 CPU sec: 0.7 0.1 0.8 Case VJAIP Size: 6 4 Reduced: 5 4 Cond nr: 29. 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 5 4 Cond nr: 29. 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 6 4 Cond nr: .53E+03 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.2 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 92.5 30.1 122.6 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344154 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000117-0.049299-0.002797-0.182608-0.142391-0.095064-0.210152-0.764928-1.447122 0.012803 2 0.000108-0.049632-0.002835-0.182295-0.142751-0.095360-0.210367-0.765246-1.448378 0.003013 3 0.000108-0.049614-0.002838-0.182311-0.142695-0.095367-0.210382-0.765204-1.448303 0.001010 4 0.000109-0.049544-0.002835-0.182388-0.142673-0.095370-0.210350-0.765160-1.448211 0.001344 5 0.000106-0.049695-0.002841-0.182221-0.142719-0.095364-0.210420-0.765254-1.448409 0.003712 6 0.000108-0.049584-0.002837-0.182345-0.142685-0.095368-0.210368-0.765184-1.448262 0.000020 7 0.000108-0.049584-0.002837-0.182344-0.142686-0.095368-0.210368-0.765185-1.448264 0.000014 8 0.000108-0.049584-0.002837-0.182344-0.142686-0.095368-0.210368-0.765185-1.448263 0.000001 9 0.000108-0.049584-0.002837-0.182344-0.142686-0.095368-0.210368-0.765185-1.448263 0.000001 10 0.000108-0.049584-0.002837-0.182344-0.142686-0.095368-0.210368-0.765185-1.448263 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00004984 0.00005851 0.00010835 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.01459641 -0.03498748 -0.04958388 ATVX -0.00222095 -0.00061565 -0.00283661 AIVX -0.10424161 -0.07810277 -0.18234438 VJAIP -0.04214164 -0.03477801 -0.07691965 VJAIM -0.03608518 -0.02968085 -0.06576603 BVATP -0.01090062 -0.00434643 -0.01524705 BVATM -0.03121584 -0.04890541 -0.08012125 BJATP -0.06784736 -0.03254838 -0.10039574 BJATM -0.07181437 -0.03815783 -0.10997220 BJAIP -0.31291639 -0.18417016 -0.49708655 BJAIM -0.12568460 -0.14241338 -0.26809798 Summed: -0.81961512 -0.62864785 -1.44826298 Reference energy: -303.6178338324 E2 (Non-variational): -1.4482629753 Shift correction: -0.0254956271 E2 (Variational): -1.4737586025 Total energy: -305.0915924348 Residual norm: 0.0000000152 Reference weight: 0.73230 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0982049074 One Inactive Excited: -0.3926039695 Two Inactive Excited: -0.9574540985 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.06003331 0.00007294 0.00003503 0.00000000 VJTU 1 Mu1.0002 In1.007 0.00360781 -0.00015031 0.00000375 0.00000000 VJTU 1 Mu1.0003 In1.007 0.00604513 0.00013309 -0.00000520 0.00000000 VJTU 1 Mu1.0004 In1.007 0.01058531 -0.00017289 0.00001183 0.00000000 VJTU 1 Mu1.0005 In1.007 0.25154289 0.00010188 -0.00012111 -0.00000001 VJTU 1 Mu1.0006 In1.007 0.25189628 0.00003762 -0.00006134 0.00000000 VJTU 1 Mu1.0007 In1.007 0.25643646 0.00011977 -0.00016755 -0.00000002 VJTU 1 Mu1.0008 In1.007 0.29925287 -0.00025929 0.00037812 -0.00000010 VJTU 1 Mu1.0001 In1.008 -0.07582987 -0.00043023 -0.00023957 0.00000010 VJTU 1 Mu1.0002 In1.008 -0.01218874 0.00009657 0.00001118 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.00975142 0.00031935 0.00002228 0.00000001 VJTU 1 Mu1.0004 In1.008 -0.00521124 0.00054720 0.00001886 0.00000001 VJTU 1 Mu1.0005 In1.008 0.23574633 -0.00018162 0.00023600 -0.00000004 VJTU 1 Mu1.0006 In1.008 0.23609972 -0.00026861 0.00034221 -0.00000009 VJTU 1 Mu1.0007 In1.008 0.24063990 -0.00032203 0.00042266 -0.00000014 VJTU 1 Mu1.0008 In1.008 0.28345631 0.00041299 -0.00055120 -0.00000023 VJTU 1 Mu1.0009 In1.008 0.28527839 0.00012310 -0.00016648 -0.00000002 VJTU 1 Mu1.0010 In1.008 0.28799649 -0.00162049 0.00211507 -0.00000343 VJTU 1 Mu1.0001 In1.009 -0.64546660 0.00011060 0.00013760 0.00000002 VJTU 1 Mu1.0002 In1.009 -0.58182547 0.00032411 0.00037717 0.00000012 VJTU 1 Mu1.0003 In1.009 -0.57938815 -0.00042880 -0.00054474 0.00000023 VJTU 1 Mu1.0004 In1.009 -0.57484797 0.00043701 0.00046044 0.00000020 VJTU 1 Mu1.0005 In1.009 -0.33389040 0.00002066 0.00007687 0.00000000 VJTU 1 Mu1.0006 In1.009 -0.33353701 -0.00004342 -0.00010006 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.32899683 -0.00001955 -0.00003707 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.28618042 0.00015805 0.00020274 0.00000003 VJTU 1 Mu1.0009 In1.009 -0.28435834 0.00002569 0.00004252 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.28164024 -0.00029784 -0.00050319 0.00000015 VJTU 1 Mu1.0011 In1.009 -0.26498567 0.00017548 0.00015773 0.00000003 VJTU 1 Mu1.0012 In1.009 -0.26291838 -0.00006691 -0.00000265 0.00000000 VJTU 1 Mu1.0013 In1.009 -0.23925141 -0.00002100 0.00023277 0.00000000 VJTU 1 Mu1.0014 In1.009 -0.23471123 -0.00002072 0.00145496 -0.00000003 VJTU 1 Mu1.0015 In1.009 -0.21556180 0.00142726 0.00139809 0.00000200 VJTU 1 Mu1.0016 In1.009 -0.21545361 -0.00105153 -0.00102146 0.00000107 VJTU 1 Mu1.0017 In1.009 -0.16863279 0.00013031 0.00051238 0.00000007 VJTU 1 Mu1.0018 In1.009 0.03028935 0.00005533 -0.00001234 0.00000000 VJTU 1 Mu1.0019 In1.009 0.03248147 0.00021852 -0.00005268 -0.00000001 VJTU 1 Mu1.0020 In1.009 0.07721836 -0.00000548 -0.00002259 0.00000000 VJTU 1 Mu1.0021 In1.009 0.12457495 -0.00002103 -0.00020292 0.00000000 VJTU 1 Mu1.0001 In1.010 -0.69866146 0.00137125 0.00160129 0.00000220 VJTU 1 Mu1.0002 In1.010 -0.63502033 -0.00008886 -0.00014670 0.00000001 VJTU 1 Mu1.0003 In1.010 -0.63258301 -0.00096541 -0.00108700 0.00000105 VJTU 1 Mu1.0004 In1.010 -0.62804283 -0.00246218 -0.00272790 0.00000672 VJTU 1 Mu1.0005 In1.010 -0.38708526 0.00005268 0.00003984 0.00000000 VJTU 1 Mu1.0006 In1.010 -0.38673187 0.00001563 -0.00000642 0.00000000 VJTU 1 Mu1.0007 In1.010 -0.38219169 -0.00041448 -0.00058841 0.00000024 VJTU 1 Mu1.0008 In1.010 -0.33937528 -0.00072762 -0.00104608 0.00000076 VJTU 1 Mu1.0009 In1.010 -0.33755320 -0.00008538 -0.00008967 0.00000001 VJTU 1 Mu1.0010 In1.010 -0.33483510 0.00398586 0.00530961 0.00002116 VJTU 1 Mu1.0011 In1.010 -0.31818053 0.00019430 0.00017296 0.00000003 VJTU 1 Mu1.0012 In1.010 -0.31611324 0.00011047 -0.00006257 -0.00000001 VJTU 1 Mu1.0013 In1.010 -0.29244627 0.00001521 -0.00089160 -0.00000001 VJTU 1 Mu1.0014 In1.010 -0.28790609 0.00032075 0.00112805 0.00000036 VJTU 1 Mu1.0015 In1.010 -0.26875666 -0.00088945 -0.00057209 0.00000051 VJTU 1 Mu1.0016 In1.010 -0.26864847 -0.00099786 -0.00111029 0.00000111 VJTU 1 Mu1.0017 In1.010 -0.22182765 -0.00015659 -0.00559000 0.00000088 VJTU 1 Mu1.0018 In1.010 -0.02290551 -0.00223998 -0.00030619 0.00000069 VJTU 1 Mu1.0019 In1.010 -0.02071339 -0.00182492 -0.00023739 0.00000043 VJTU 1 Mu1.0020 In1.010 0.02402350 0.00018018 -0.00010763 -0.00000002 VJTU 1 Mu1.0021 In1.010 0.07138009 0.00007339 0.00178840 0.00000013 VJTU 1 Mu1.0001 In1.011 -0.71790194 -0.00002084 -0.00003047 0.00000000 VJTU 1 Mu1.0002 In1.011 -0.65426082 -0.00006219 -0.00000161 0.00000000 VJTU 1 Mu1.0003 In1.011 -0.65182350 -0.00007055 -0.00015011 0.00000001 VJTU 1 Mu1.0004 In1.011 -0.64728331 -0.00017753 -0.00016888 0.00000003 VJTU 1 Mu1.0005 In1.011 -0.40632574 -0.00001266 -0.00004461 0.00000000 VJTU 1 Mu1.0006 In1.011 -0.40597235 0.00006368 0.00010083 0.00000001 VJTU 1 Mu1.0007 In1.011 -0.40143217 -0.00005652 -0.00007751 0.00000000 VJTU 1 Mu1.0008 In1.011 -0.35861576 -0.00009623 -0.00014465 0.00000001 VJTU 1 Mu1.0009 In1.011 -0.35679368 -0.00003697 -0.00004385 0.00000000 VJTU 1 Mu1.0010 In1.011 -0.35407558 0.00028884 0.00041653 0.00000012 VJTU 1 Mu1.0011 In1.011 -0.33742101 -0.00025423 -0.00034248 0.00000009 VJTU 1 Mu1.0012 In1.011 -0.33535373 0.00026012 0.00033486 0.00000009 VJTU 1 Mu1.0013 In1.011 -0.31168675 0.00000970 -0.00012949 0.00000000 VJTU 1 Mu1.0014 In1.011 -0.30714657 0.00002144 -0.00041547 -0.00000001 VJTU 1 Mu1.0015 In1.011 -0.28799714 -0.00042973 -0.00049823 0.00000021 VJTU 1 Mu1.0016 In1.011 -0.28788895 0.00040867 0.00048164 0.00000020 VJTU 1 Mu1.0017 In1.011 -0.24106813 -0.00004809 -0.00006795 0.00000000 VJTU 1 Mu1.0018 In1.011 -0.04214599 0.00013176 0.00004124 0.00000001 VJTU 1 Mu1.0019 In1.011 -0.03995388 -0.00026730 -0.00007093 0.00000002 VJTU 1 Mu1.0020 In1.011 0.00478302 -0.00000810 -0.00000200 0.00000000 VJTU 1 Mu1.0021 In1.011 0.05213960 0.00001450 0.00004260 0.00000000 VJTU 1 Mu1.0001 In1.012 -0.78065042 0.00052951 0.00066124 0.00000035 VJTU 1 Mu1.0002 In1.012 -0.71700930 -0.00012987 -0.00021093 0.00000003 VJTU 1 Mu1.0003 In1.012 -0.71457198 0.00071801 0.00066922 0.00000048 VJTU 1 Mu1.0004 In1.012 -0.71003179 0.00317352 0.00310306 0.00000985 VJTU 1 Mu1.0005 In1.012 -0.46907422 0.00001867 -0.00001032 0.00000000 VJTU 1 Mu1.0006 In1.012 -0.46872083 -0.00009147 -0.00014818 0.00000001 VJTU 1 Mu1.0007 In1.012 -0.46418065 -0.00088088 -0.00122252 0.00000108 VJTU 1 Mu1.0008 In1.012 -0.42136424 -0.00009309 -0.00011776 0.00000001 VJTU 1 Mu1.0009 In1.012 -0.41954216 -0.00004270 -0.00003466 0.00000000 VJTU 1 Mu1.0010 In1.012 -0.41682406 0.00025162 0.00028757 0.00000007 VJTU 1 Mu1.0011 In1.012 -0.40016949 0.00024329 0.00030354 0.00000007 VJTU 1 Mu1.0012 In1.012 -0.39810221 0.00020633 0.00046051 0.00000010 VJTU 1 Mu1.0013 In1.012 -0.37443523 -0.00000296 -0.00047954 0.00000000 VJTU 1 Mu1.0014 In1.012 -0.36989505 0.00003243 0.00011391 0.00000000 VJTU 1 Mu1.0015 In1.012 -0.35074562 -0.00009678 -0.00084518 0.00000008 VJTU 1 Mu1.0016 In1.012 -0.35063743 -0.00006438 -0.00006861 0.00000000 VJTU 1 Mu1.0017 In1.012 -0.30381661 0.00008291 0.00845351 0.00000070 VJTU 1 Mu1.0018 In1.012 -0.10489447 -0.00029695 -0.00015775 0.00000005 VJTU 1 Mu1.0019 In1.012 -0.10270236 -0.00018332 -0.00011026 0.00000002 VJTU 1 Mu1.0020 In1.012 -0.05796546 0.00000093 0.00016344 0.00000000 VJTU 1 Mu1.0021 In1.012 -0.01060888 0.00000202 -0.00002126 0.00000000 VJTU 1 Mu1.0001 In1.013 -0.81863055 -0.00037326 -0.00032707 0.00000012 VJTU 1 Mu1.0002 In1.013 -0.75498943 0.00012464 0.00013702 0.00000002 VJTU 1 Mu1.0003 In1.013 -0.75255211 0.00036506 0.00037922 0.00000014 VJTU 1 Mu1.0004 In1.013 -0.74801192 -0.00020547 -0.00021367 0.00000004 VJTU 1 Mu1.0005 In1.013 -0.50705435 -0.00005186 -0.00007273 0.00000000 VJTU 1 Mu1.0006 In1.013 -0.50670096 -0.00006475 -0.00007636 0.00000000 VJTU 1 Mu1.0007 In1.013 -0.50216078 0.00014819 0.00017538 0.00000003 VJTU 1 Mu1.0008 In1.013 -0.45934437 -0.00003901 -0.00000106 0.00000000 VJTU 1 Mu1.0009 In1.013 -0.45752229 0.00014444 0.00018747 0.00000003 VJTU 1 Mu1.0010 In1.013 -0.45480419 0.00015169 0.00030140 0.00000005 VJTU 1 Mu1.0011 In1.013 -0.43814962 -0.00010263 -0.00011748 0.00000001 VJTU 1 Mu1.0012 In1.013 -0.43608234 -0.00012725 -0.00016347 0.00000002 VJTU 1 Mu1.0013 In1.013 -0.41241536 0.00001504 0.00088041 0.00000001 VJTU 1 Mu1.0014 In1.013 -0.40787518 0.00001063 -0.00004811 0.00000000 VJTU 1 Mu1.0015 In1.013 -0.38872575 -0.00058679 -0.00070319 0.00000041 VJTU 1 Mu1.0016 In1.013 -0.38861756 0.00030110 0.00034163 0.00000010 VJTU 1 Mu1.0017 In1.013 -0.34179674 -0.00004893 -0.00079500 0.00000004 VJTU 1 Mu1.0018 In1.013 -0.14287460 -0.00067791 -0.00061246 0.00000042 VJTU 1 Mu1.0019 In1.013 -0.14068249 0.00031771 0.00024810 0.00000008 VJTU 1 Mu1.0020 In1.013 -0.09594559 0.00005513 -0.00013532 -0.00000001 VJTU 1 Mu1.0021 In1.013 -0.04858901 -0.00000338 -0.00012819 0.00000000 VJTU 1 Mu1.0001 In1.014 -0.82401771 0.00096478 0.00096901 0.00000093 VJTU 1 Mu1.0002 In1.014 -0.76037659 0.00034698 0.00042252 0.00000015 VJTU 1 Mu1.0003 In1.014 -0.75793927 0.00093395 0.00102046 0.00000095 VJTU 1 Mu1.0004 In1.014 -0.75339908 0.00360092 0.00364533 0.00001313 VJTU 1 Mu1.0005 In1.014 -0.51244151 0.00011027 0.00016197 0.00000002 VJTU 1 Mu1.0006 In1.014 -0.51208812 0.00051127 0.00078069 0.00000040 VJTU 1 Mu1.0007 In1.014 -0.50754794 0.00215006 0.00309605 0.00000666 VJTU 1 Mu1.0008 In1.014 -0.46473153 -0.00064339 -0.00099300 0.00000064 VJTU 1 Mu1.0009 In1.014 -0.46290945 -0.00005484 -0.00008467 0.00000000 VJTU 1 Mu1.0010 In1.014 -0.46019135 0.00322369 0.00429603 0.00001385 VJTU 1 Mu1.0011 In1.014 -0.44353678 0.00017400 0.00022119 0.00000004 VJTU 1 Mu1.0012 In1.014 -0.44146950 0.00009855 0.00027678 0.00000003 VJTU 1 Mu1.0013 In1.014 -0.41780252 0.00004775 -0.00105648 -0.00000005 VJTU 1 Mu1.0014 In1.014 -0.41326234 0.00036256 0.00088479 0.00000032 VJTU 1 Mu1.0015 In1.014 -0.39411291 0.00010803 -0.00037669 -0.00000004 VJTU 1 Mu1.0016 In1.014 -0.39400472 -0.00030407 -0.00036293 0.00000011 VJTU 1 Mu1.0017 In1.014 -0.34718390 0.00011702 0.00680550 0.00000080 VJTU 1 Mu1.0018 In1.014 -0.14826176 -0.00124420 -0.00105880 0.00000132 VJTU 1 Mu1.0019 In1.014 -0.14606965 -0.00116834 -0.00091915 0.00000107 VJTU 1 Mu1.0020 In1.014 -0.10133275 0.00017107 -0.00114426 -0.00000020 VJTU 1 Mu1.0021 In1.014 -0.05397617 0.00006677 -0.00127081 -0.00000008 VJTU 1 Mu1.0001 In1.015 -0.84373277 0.00171046 0.00155383 0.00000266 VJTU 1 Mu1.0002 In1.015 -0.78009165 -0.00092060 -0.00095067 0.00000088 VJTU 1 Mu1.0003 In1.015 -0.77765433 -0.00136419 -0.00132256 0.00000180 VJTU 1 Mu1.0004 In1.015 -0.77311414 -0.00094072 -0.00095648 0.00000090 VJTU 1 Mu1.0005 In1.015 -0.53215657 0.00015097 0.00015963 0.00000002 VJTU 1 Mu1.0006 In1.015 -0.53180318 -0.00032875 -0.00043674 0.00000014 VJTU 1 Mu1.0007 In1.015 -0.52726300 -0.00349278 -0.00478066 0.00001670 VJTU 1 Mu1.0008 In1.015 -0.48444659 -0.00001296 -0.00024310 0.00000000 VJTU 1 Mu1.0009 In1.015 -0.48262451 -0.00019322 -0.00024834 0.00000005 VJTU 1 Mu1.0010 In1.015 -0.47990641 -0.00242411 -0.00340693 0.00000826 VJTU 1 Mu1.0011 In1.015 -0.46325184 0.00042023 0.00052245 0.00000022 VJTU 1 Mu1.0012 In1.015 -0.46118455 0.00037852 0.00039247 0.00000015 VJTU 1 Mu1.0013 In1.015 -0.43751758 -0.00006619 -0.00341493 0.00000023 VJTU 1 Mu1.0014 In1.015 -0.43297740 -0.00027772 -0.00009345 0.00000003 VJTU 1 Mu1.0015 In1.015 -0.41382797 0.00020867 0.00047434 0.00000010 VJTU 1 Mu1.0016 In1.015 -0.41371978 0.00042519 0.00053245 0.00000023 VJTU 1 Mu1.0017 In1.015 -0.36689896 -0.00003127 -0.00218871 0.00000007 VJTU 1 Mu1.0018 In1.015 -0.16797682 0.00043533 0.00057105 0.00000025 VJTU 1 Mu1.0019 In1.015 -0.16578470 0.00089627 0.00080243 0.00000072 VJTU 1 Mu1.0020 In1.015 -0.12104781 -0.00013730 0.00217196 -0.00000030 VJTU 1 Mu1.0021 In1.015 -0.07369122 -0.00005772 0.00113794 -0.00000007 VJTU 1 Mu1.0001 In1.016 -0.88060244 -0.00045999 -0.00037671 0.00000017 VJTU 1 Mu1.0002 In1.016 -0.81696132 0.00036439 0.00036496 0.00000013 VJTU 1 Mu1.0003 In1.016 -0.81452400 0.00057625 0.00057511 0.00000033 VJTU 1 Mu1.0004 In1.016 -0.80998382 0.00025590 0.00020392 0.00000005 VJTU 1 Mu1.0005 In1.016 -0.56902624 -0.00009291 -0.00011802 0.00000001 VJTU 1 Mu1.0006 In1.016 -0.56867285 -0.00025984 -0.00041060 0.00000011 VJTU 1 Mu1.0007 In1.016 -0.56413267 0.00042898 0.00055655 0.00000024 VJTU 1 Mu1.0008 In1.016 -0.52131626 0.00054144 0.00085837 0.00000046 VJTU 1 Mu1.0009 In1.016 -0.51949418 0.00011589 0.00017844 0.00000002 VJTU 1 Mu1.0010 In1.016 -0.51677608 -0.00302346 -0.00435921 0.00001318 VJTU 1 Mu1.0011 In1.016 -0.50012152 0.00008457 0.00011499 0.00000001 VJTU 1 Mu1.0012 In1.016 -0.49805423 -0.00054956 -0.00075514 0.00000041 VJTU 1 Mu1.0013 In1.016 -0.47438726 -0.00003435 0.00155841 -0.00000005 VJTU 1 Mu1.0014 In1.016 -0.46984707 -0.00024841 0.00177540 -0.00000044 VJTU 1 Mu1.0015 In1.016 -0.45069764 -0.00043517 -0.00057328 0.00000025 VJTU 1 Mu1.0016 In1.016 -0.45058946 -0.00043440 -0.00048504 0.00000021 VJTU 1 Mu1.0017 In1.016 -0.40376863 -0.00001119 -0.00043540 0.00000000 VJTU 1 Mu1.0018 In1.016 -0.20484649 0.00127940 0.00122736 0.00000157 VJTU 1 Mu1.0019 In1.016 -0.20265438 0.00131318 0.00135123 0.00000177 VJTU 1 Mu1.0020 In1.016 -0.15791749 -0.00010888 -0.00013406 0.00000001 VJTU 1 Mu1.0021 In1.016 -0.11056090 -0.00005297 0.00198597 -0.00000011 VJTU 1 Mu1.0001 In1.017 -0.89784651 0.00129420 0.00121299 0.00000157 VJTU 1 Mu1.0002 In1.017 -0.83420538 -0.00020664 -0.00020156 0.00000004 VJTU 1 Mu1.0003 In1.017 -0.83176806 -0.00016011 -0.00010036 0.00000002 VJTU 1 Mu1.0004 In1.017 -0.82722788 0.00081433 0.00070949 0.00000058 VJTU 1 Mu1.0005 In1.017 -0.58627031 0.00015176 0.00021101 0.00000003 VJTU 1 Mu1.0006 In1.017 -0.58591692 0.00003832 0.00008657 0.00000000 VJTU 1 Mu1.0007 In1.017 -0.58137673 -0.00032816 -0.00049346 0.00000016 VJTU 1 Mu1.0008 In1.017 -0.53856033 -0.00058761 -0.00099321 0.00000058 VJTU 1 Mu1.0009 In1.017 -0.53673825 -0.00004880 -0.00004390 0.00000000 VJTU 1 Mu1.0010 In1.017 -0.53402015 0.00330898 0.00442396 0.00001464 VJTU 1 Mu1.0011 In1.017 -0.51736558 0.00051513 0.00068990 0.00000036 VJTU 1 Mu1.0012 In1.017 -0.51529829 0.00000241 0.00003067 0.00000000 VJTU 1 Mu1.0013 In1.017 -0.49163132 0.00001283 -0.00149871 -0.00000002 VJTU 1 Mu1.0014 In1.017 -0.48709114 0.00029168 0.00247568 0.00000072 VJTU 1 Mu1.0015 In1.017 -0.46794171 0.00019177 0.00006501 0.00000001 VJTU 1 Mu1.0016 In1.017 -0.46783352 0.00003266 0.00008920 0.00000000 VJTU 1 Mu1.0017 In1.017 -0.42101270 0.00003711 0.00093824 0.00000003 VJTU 1 Mu1.0018 In1.017 -0.22209056 -0.00168630 -0.00174287 0.00000294 VJTU 1 Mu1.0019 In1.017 -0.21989844 -0.00142245 -0.00151288 0.00000215 VJTU 1 Mu1.0020 In1.017 -0.17516155 0.00012934 -0.00024143 -0.00000003 VJTU 1 Mu1.0021 In1.017 -0.12780496 0.00006028 -0.00287095 -0.00000017 VJTU 2 Mu2.0001 In2.003 -0.08206817 0.00006538 0.00003955 0.00000000 VJTU 2 Mu2.0002 In2.003 -0.07752799 -0.00040158 -0.00022929 0.00000009 VJTU 2 Mu2.0003 In2.003 -0.01316344 -0.00016366 -0.00000960 0.00000000 VJTU 2 Mu2.0004 In2.003 -0.01144955 0.00011147 0.00001164 0.00000000 VJTU 2 Mu2.0005 In2.003 -0.00862326 0.00063688 0.00003714 0.00000002 VJTU 2 Mu2.0006 In2.003 0.05745518 -0.00010929 0.00004268 0.00000000 VJTU 2 Mu2.0007 In2.003 0.23440160 0.00017819 -0.00022745 -0.00000004 VJTU 2 Mu2.0008 In2.003 0.23477163 0.00017004 -0.00020873 -0.00000004 VJTU 2 Mu2.0009 In2.003 0.23931182 0.00042740 -0.00056915 -0.00000024 VJTU 2 Mu2.0010 In2.003 0.28175819 -0.00010418 0.00013024 -0.00000001 VJTU 2 Mu2.0011 In2.003 0.28430369 0.00002472 -0.00003533 0.00000000 VJTU 2 Mu2.0012 In2.003 0.28884387 -0.00169768 0.00223904 -0.00000380 VJTU 2 Mu2.0001 In2.004 -0.70499891 -0.00030909 -0.00035717 0.00000011 VJTU 2 Mu2.0002 In2.004 -0.70045872 0.00118088 0.00135633 0.00000160 VJTU 2 Mu2.0003 In2.004 -0.63609418 0.00098215 0.00112282 0.00000110 VJTU 2 Mu2.0004 In2.004 -0.63438028 0.00003059 -0.00004550 0.00000000 VJTU 2 Mu2.0005 In2.004 -0.63155400 -0.00260088 -0.00289319 0.00000752 VJTU 2 Mu2.0006 In2.004 -0.56547556 0.00047002 0.00044009 0.00000021 VJTU 2 Mu2.0007 In2.004 -0.38852914 -0.00005905 -0.00002784 0.00000000 VJTU 2 Mu2.0008 In2.004 -0.38815910 -0.00011293 -0.00011666 0.00000001 VJTU 2 Mu2.0009 In2.004 -0.38361892 0.00041339 0.00057987 0.00000024 VJTU 2 Mu2.0010 In2.004 -0.34117255 0.00008212 -0.00000137 0.00000000 VJTU 2 Mu2.0011 In2.004 -0.33862704 -0.00033971 -0.00052110 0.00000018 VJTU 2 Mu2.0012 In2.004 -0.33408686 0.00413856 0.00560428 0.00002319 VJTU 2 Mu2.0013 In2.004 -0.31962441 -0.00003902 -0.00012168 0.00000000 VJTU 2 Mu2.0014 In2.004 -0.31754048 -0.00014790 -0.00012579 0.00000002 VJTU 2 Mu2.0015 In2.004 -0.29424354 0.00004501 0.00108953 0.00000005 VJTU 2 Mu2.0016 In2.004 -0.27226782 0.00109772 0.00176570 0.00000194 VJTU 2 Mu2.0017 In2.004 -0.26800842 -0.00082676 -0.00087899 0.00000073 VJTU 2 Mu2.0018 In2.004 -0.22533882 -0.00000698 0.00553031 -0.00000004 VJTU 2 Mu2.0019 In2.004 -0.07168933 0.00003654 0.00002935 0.00000000 VJTU 2 Mu2.0020 In2.004 -0.02433274 0.00169617 0.00026054 0.00000044 VJTU 2 Mu2.0021 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Mu2.0015 In2.009 -0.49085718 -0.00004346 0.00020981 -0.00000001 VJTU 2 Mu2.0016 In2.009 -0.46888146 -0.00033767 -0.00044523 0.00000015 VJTU 2 Mu2.0017 In2.009 -0.46462206 -0.00021820 -0.00029363 0.00000006 VJTU 2 Mu2.0018 In2.009 -0.42195245 -0.00000064 0.00010108 0.00000000 VJTU 2 Mu2.0019 In2.009 -0.26830297 -0.00052040 -0.00067161 0.00000035 VJTU 2 Mu2.0020 In2.009 -0.22094638 0.00065963 0.00076705 0.00000051 VJTU 2 Mu2.0021 In2.009 -0.21877091 0.00028825 0.00030531 0.00000009 VJTU 2 Mu2.0022 In2.009 -0.17401737 -0.00006361 0.00007071 0.00000000 VJTU 2 Mu2.0023 In2.009 -0.17141432 0.00015104 0.00014795 0.00000002 VJTU 2 Mu2.0024 In2.009 -0.12448531 0.00000408 -0.00007177 0.00000000 VJTIM 1 Mu1.0003 In1.004 In1.003 4.20060419 0.11081923 -0.02656686 -0.00294412 VJTIM 1 Mu1.0004 In1.004 In1.003 4.20542439 0.11933737 -0.02857724 -0.00341033 VJTIM 1 Mu1.0001 In1.009 In1.007 0.11029919 0.00002878 -0.00001408 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 0.17358503 -0.00002044 0.00003474 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.17608359 -0.00008758 0.00006164 -0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.007 0.18090380 -0.00021976 0.00023301 -0.00000005 VJTIM 1 Mu1.0001 In1.009 In1.008 0.09450263 -0.00020060 0.00010946 -0.00000002 VJTIM 1 Mu1.0002 In1.009 In1.008 0.15778847 0.00015168 -0.00012697 -0.00000002 VJTIM 1 Mu1.0003 In1.009 In1.008 0.16028704 0.00031892 -0.00030067 -0.00000010 VJTIM 1 Mu1.0004 In1.009 In1.008 0.16510724 0.00094421 -0.00084741 -0.00000080 VJTIM 1 Mu1.0001 In1.010 In1.007 0.05710433 0.00017939 -0.00003792 -0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.007 0.12039017 -0.00009248 0.00006689 -0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.007 0.12288873 -0.00003723 -0.00000362 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.12770894 -0.00037178 0.00018595 -0.00000007 VJTIM 1 Mu1.0001 In1.010 In1.008 0.04130777 0.00000963 0.00001098 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 0.10459361 0.00003503 -0.00002046 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 0.10709218 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In1.010 In1.009 -0.14606145 0.00005133 0.00003321 0.00000000 VJTIM 1 Mu1.0013 In1.010 In1.009 -0.09867125 -0.00009330 -0.00008121 0.00000001 VJTIM 1 Mu1.0014 In1.010 In1.009 -0.09842232 -0.00043059 -0.00029487 0.00000013 VJTIM 1 Mu1.0015 In1.010 In1.009 0.14745618 0.00000794 -0.00000769 0.00000000 VJTIM 1 Mu1.0016 In1.010 In1.009 0.14926382 0.00007795 -0.00006860 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.007 0.03786385 -0.00002371 0.00000557 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.007 0.10114969 0.00006947 -0.00003654 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.007 0.10364825 0.00001703 -0.00002317 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.007 0.10846845 0.00017072 -0.00011624 -0.00000002 VJTIM 1 Mu1.0001 In1.011 In1.008 0.02206729 0.00018675 -0.00002658 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 0.08535313 -0.00012319 0.00007440 -0.00000001 VJTIM 1 Mu1.0003 In1.011 In1.008 0.08785169 -0.00028722 0.00016042 -0.00000005 VJTIM 1 Mu1.0004 In1.011 In1.008 0.09267190 -0.00066061 0.00038073 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1 Mu1.0010 In1.011 In1.010 -0.23664206 -0.00069374 -0.00076224 0.00000053 VJTIM 1 Mu1.0011 In1.011 In1.010 -0.22063866 0.00023285 0.00022045 0.00000005 VJTIM 1 Mu1.0012 In1.011 In1.010 -0.21849679 0.00023339 0.00022710 0.00000005 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.17110660 -0.00056131 -0.00047549 0.00000027 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.17085766 -0.00051095 -0.00043830 0.00000022 VJTIM 1 Mu1.0015 In1.011 In1.010 0.07502084 0.00016221 -0.00008491 -0.00000001 VJTIM 1 Mu1.0016 In1.011 In1.010 0.07682848 0.00001447 -0.00002418 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.02488463 0.00014971 0.00001908 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 0.03840121 -0.00010141 0.00002830 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 0.04089977 0.00009380 -0.00000523 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.007 0.04571997 0.00032861 -0.00003593 -0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.007 0.28633629 -0.00003456 0.00003369 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.007 0.28677827 -0.00004877 0.00004064 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.007 0.29159847 0.00004151 0.00001619 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.04068119 0.00003481 0.00000223 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.02260465 0.00001772 -0.00000151 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 0.02510321 -0.00065775 0.00010284 -0.00000007 VJTIM 1 Mu1.0004 In1.012 In1.008 0.02992342 -0.00004689 0.00002570 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.008 0.27053973 -0.00003102 0.00003133 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.27098171 -0.00001076 0.00000610 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.27580192 0.00004145 0.00001524 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.61031792 -0.00048040 -0.00045404 0.00000022 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.54703208 0.00012690 0.00015081 0.00000002 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.54453352 -0.00060147 -0.00055188 0.00000033 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.53971331 -0.00394050 -0.00385071 0.00001517 VJTIM 1 Mu1.0005 In1.012 In1.009 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0.00054853 0.00051472 0.00000028 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.58501221 -0.00030352 -0.00028101 0.00000009 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.58251365 0.00063746 0.00064908 0.00000041 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.57769344 0.00101206 0.00106647 0.00000108 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.33707713 -0.00007206 -0.00002665 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.33663515 -0.00005759 -0.00010467 0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.33181494 -0.00001870 0.00000748 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.28899601 -0.00006864 -0.00004287 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.28754507 0.00018158 0.00023667 0.00000004 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.28417581 0.00003180 0.00005966 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.26817241 -0.00003525 -0.00006555 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.26603054 0.00034027 0.00042277 0.00000014 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.21864035 0.00047714 0.00046332 0.00000022 VJTIM 1 Mu1.0014 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0.00000155 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.32136727 -0.00004024 -0.00008207 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.31922540 -0.00015931 -0.00031752 0.00000005 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.27183521 0.00045323 0.00045558 0.00000021 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.27158627 0.00103547 0.00110830 0.00000115 VJTIM 1 Mu1.0015 In1.013 In1.010 -0.02570777 -0.00054082 -0.00008766 0.00000005 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.02390013 -0.00032764 -0.00004983 0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.72073339 -0.00030632 -0.00029817 0.00000009 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.65744755 0.00006729 0.00007529 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.65494899 -0.00026862 -0.00029093 0.00000008 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.65012878 -0.00037662 -0.00041232 0.00000016 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.40951247 0.00004990 0.00002954 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.40907049 0.00000689 0.00005264 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 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0.00000302 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.58308060 -0.00517752 -0.00514442 0.00002664 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.34246429 0.00013645 0.00011454 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.34202231 0.00017467 0.00015338 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.33720210 -0.00011361 -0.00018353 0.00000002 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.29438317 -0.00002059 -0.00006898 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.29293223 0.00002535 0.00005133 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.28956297 -0.00058136 -0.00073412 0.00000043 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.27355957 -0.00042976 -0.00050364 0.00000022 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.27141770 -0.00035477 -0.00041432 0.00000015 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.22402751 0.00176897 0.00182091 0.00000322 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.22377857 0.00182140 0.00190217 0.00000346 VJTIM 1 Mu1.0015 In1.014 In1.009 0.02209993 0.00062875 -0.00007365 -0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.009 0.02390757 0.00053240 -0.00006801 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.70688007 0.00001495 0.00004728 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.64359423 -0.00028689 -0.00023129 0.00000007 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.64109567 0.00569886 0.00561056 0.00003197 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.63627546 0.00005013 0.00002084 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.39565915 0.00000010 0.00001649 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.39521717 0.00000041 0.00000536 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.39039696 -0.00000911 -0.00007533 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.34757803 -0.00011128 0.00009284 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.34612709 0.00009818 0.00015582 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.34275783 0.00051741 0.00066566 0.00000034 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.32675443 -0.00047314 -0.00061159 0.00000029 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.32461256 0.00017549 0.00024457 0.00000004 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.27722237 0.00178991 0.00198846 0.00000356 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.27697343 -0.00246256 -0.00232467 0.00000572 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.03109493 -0.00288445 -0.00051285 0.00000148 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.02928729 0.00021016 0.00002958 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.72612055 0.00026739 0.00028298 0.00000008 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.66283471 0.00023442 0.00031278 0.00000007 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.66033615 0.00076042 0.00086409 0.00000066 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.65551594 0.00244233 0.00264858 0.00000647 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.41489963 0.00005037 0.00002558 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.41445765 0.00010963 0.00011295 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.40963745 -0.00048408 -0.00056257 0.00000027 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.36681852 0.00011224 0.00014685 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.36536757 -0.00004252 -0.00003350 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.36199831 0.00084084 0.00112731 0.00000095 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.34599491 0.00022349 0.00024408 0.00000005 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.34385304 0.00016471 0.00020016 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.29646285 -0.00047323 -0.00054671 0.00000026 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.29621391 -0.00052131 -0.00059656 0.00000031 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.05033541 -0.00039333 -0.00012283 0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.04852777 -0.00021547 -0.00007071 0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.78886903 0.00020135 0.00019939 0.00000004 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.72558319 0.00013794 0.00014323 0.00000002 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.72308463 -0.00086463 -0.00072786 0.00000063 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.71826442 0.00058750 0.00056383 0.00000033 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.47764811 -0.00008849 -0.00011425 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.47720613 0.00009985 0.00012805 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.47238593 -0.00010260 -0.00007416 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.42956700 -0.00007187 -0.00000461 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.42811605 0.00009307 0.00013609 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.42474679 -0.00020502 -0.00021899 0.00000004 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.40874339 -0.00031682 -0.00036460 0.00000012 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.40660152 0.00042971 0.00069795 0.00000030 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.35921133 0.00012849 0.00017269 0.00000002 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.35896239 -0.00008846 -0.00053621 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.11308389 -0.00076609 -0.00046498 0.00000036 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.11127625 -0.00013217 -0.00007324 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.82684916 -0.00102305 -0.00084420 0.00000086 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.76356332 -0.00018462 -0.00013974 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.76106476 -0.00142072 -0.00129593 0.00000184 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.75624455 -0.00170110 -0.00178087 0.00000303 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.51562824 0.00011782 0.00009307 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.51518626 -0.00011042 -0.00018798 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.51036606 0.00078088 0.00094990 0.00000074 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.46754713 -0.00015211 -0.00022333 0.00000003 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.46609618 -0.00016654 -0.00017987 0.00000003 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.46272692 -0.00092828 -0.00114843 0.00000107 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.44672352 0.00031240 0.00033547 0.00000010 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.44458165 0.00028182 0.00022051 0.00000006 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.39719146 -0.00066876 -0.00080568 0.00000054 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.39694252 -0.00072748 -0.00084321 0.00000061 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.15106402 0.00033141 0.00029468 0.00000010 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.14925638 0.00019510 0.00018239 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.08796698 0.00031484 0.00011679 0.00000004 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.02468114 -0.00023998 -0.00002520 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.02218258 -0.00007433 0.00000514 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.01736237 -0.00027842 -0.00002319 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.007 0.22325394 -0.00006949 0.00007400 -0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.007 0.22369592 -0.00012136 0.00010073 -0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.007 0.22851612 0.00013511 0.00007266 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.007 0.27133505 -0.00053409 0.00054866 -0.00000029 VJTIM 1 Mu1.0009 In1.015 In1.007 0.27278600 0.00034410 -0.00035694 -0.00000012 VJTIM 1 Mu1.0010 In1.015 In1.007 0.27615526 -0.00008454 -0.00006647 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.007 0.29215866 0.00024304 -0.00022206 -0.00000005 VJTIM 1 Mu1.0012 In1.015 In1.007 0.29430053 0.00018049 -0.00014427 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.10376354 0.00007452 -0.00000047 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.04047770 -0.00037107 -0.00007505 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.03797914 -0.00119550 -0.00027148 0.00000032 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.03315893 0.00046911 0.00010197 0.00000005 VJTIM 1 Mu1.0005 In1.015 In1.008 0.20745738 -0.00007063 0.00007350 -0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.008 0.20789936 0.00006059 -0.00007400 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 0.21271957 -0.00002087 0.00020862 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.25553850 0.00000470 0.00000389 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.25698944 0.00042819 -0.00043242 -0.00000019 VJTIM 1 Mu1.0010 In1.015 In1.008 0.26035870 -0.00006106 -0.00009851 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.27636211 0.00031664 -0.00030870 -0.00000010 VJTIM 1 Mu1.0012 In1.015 In1.008 0.27850397 0.00013580 -0.00017792 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.67340027 -0.00255162 -0.00233477 0.00000596 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.61011443 0.00080588 0.00075123 0.00000061 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.60761587 0.00066473 0.00057272 0.00000038 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.60279566 0.00129920 0.00123831 0.00000161 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.36217935 0.00016393 0.00019124 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.36173737 0.00012271 0.00014840 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.35691716 0.00033330 0.00033331 0.00000011 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.31409823 0.00075834 0.00087468 0.00000066 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.31264729 -0.00062181 -0.00071106 0.00000044 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.30927803 0.00003713 -0.00000491 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.29327462 -0.00053324 -0.00053901 0.00000029 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.29113276 -0.00047486 -0.00048885 0.00000023 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.24374257 -0.00008133 -0.00004657 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.24349363 -0.00037362 -0.00034001 0.00000013 VJTIM 1 Mu1.0015 In1.015 In1.009 0.00238487 0.00033328 -0.00000472 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 0.00419251 0.00066651 -0.00001674 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.72659513 -0.00050983 -0.00033113 0.00000017 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.66330929 0.00088864 0.00084450 0.00000075 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.66081073 0.00472815 0.00465583 0.00002201 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.65599052 -0.00190370 -0.00196083 0.00000373 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.41537421 0.00009670 0.00012534 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.41493223 -0.00023666 -0.00034582 0.00000008 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.41011202 0.00056122 0.00058255 0.00000033 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.36729309 -0.00007031 -0.00018336 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.36584215 -0.00062008 -0.00071233 0.00000044 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.36247289 0.00054920 0.00059450 0.00000033 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.34646948 -0.00053593 -0.00060012 0.00000032 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.34432762 0.00001958 0.00031574 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.29693743 -0.00009042 -0.00009228 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.29668849 0.00012394 -0.00015779 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.05080999 0.00325141 0.00093283 0.00000303 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.04900235 0.00038600 0.00009943 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.74583561 0.00160187 0.00153800 0.00000246 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.68254977 0.00013301 0.00010405 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.68005121 -0.00004419 -0.00007041 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.67523100 -0.00053602 -0.00054770 0.00000029 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.43461469 -0.00023131 -0.00027115 0.00000006 VJTIM 1 Mu1.0006 In1.015 In1.011 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VJTIM 1 Mu1.0003 In1.015 In1.012 -0.74279969 -0.00590481 -0.00534948 0.00003159 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.73797948 0.00179537 0.00172113 0.00000309 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.49736317 0.00012368 0.00009754 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.49692119 -0.00000979 0.00001972 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.49210099 0.00020816 0.00019469 0.00000004 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.44928206 0.00001362 -0.00004587 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.44783111 -0.00006138 -0.00009533 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.44446185 0.00015723 0.00017818 0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.42845845 -0.00014660 -0.00017097 0.00000003 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.42631658 0.00010948 -0.00031873 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.37892639 -0.00003655 -0.00004587 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.37867745 -0.00020615 0.00006121 -0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.13279895 0.00061443 0.00041610 0.00000026 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.13099131 0.00007866 0.00004445 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.84656422 -0.00205933 -0.00180750 0.00000372 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.78327838 -0.00060274 -0.00045364 0.00000027 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.78077982 0.00024003 0.00033179 0.00000008 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.77595961 0.00031556 0.00037321 0.00000012 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.53534330 0.00011530 0.00011772 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.53490132 0.00037550 0.00043797 0.00000016 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.53008112 -0.00106532 -0.00127086 0.00000135 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.48726218 0.00012351 0.00013554 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.48581124 0.00019237 0.00022100 0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.48244198 0.00087666 0.00101036 0.00000089 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.46643858 0.00036496 0.00037745 0.00000014 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46429671 0.00041794 0.00048822 0.00000020 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.41690652 0.00018895 0.00018879 0.00000004 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.41665758 0.00036178 0.00035365 0.00000013 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.17077908 -0.00015630 -0.00015784 0.00000002 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.16897144 -0.00019845 -0.00018785 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.85195138 -0.00079409 -0.00053407 0.00000042 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.78866554 -0.00131750 -0.00113239 0.00000149 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.78616698 -0.00571014 -0.00510327 0.00002914 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.78134677 0.00190367 0.00179285 0.00000341 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.54073046 0.00048375 0.00052089 0.00000025 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.54028848 -0.00024912 -0.00034284 0.00000009 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.53546828 0.00019029 0.00008827 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.49264934 -0.00014164 -0.00031034 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.49119840 -0.00055754 -0.00060253 0.00000034 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.48782914 0.00080162 0.00094800 0.00000076 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.47182574 0.00059766 0.00063272 0.00000038 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.46968387 0.00023297 -0.00005818 -0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.42229368 0.00070475 0.00080255 0.00000057 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.42204474 -0.00017932 -0.00013948 0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.17616624 0.00147216 0.00126204 0.00000186 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.17435860 0.00046381 0.00034445 0.00000016 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.12483665 -0.00005123 -0.00002152 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.06155081 0.00020314 0.00006316 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.05905225 -0.00029535 -0.00010969 0.00000003 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.05423205 -0.00044811 -0.00014860 0.00000007 VJTIM 1 Mu1.0005 In1.016 In1.007 0.18638426 -0.00000848 0.00001371 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 0.18682625 0.00006568 -0.00006734 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 0.19164645 0.00001510 -0.00003849 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.23446538 -0.00010151 0.00007301 -0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.007 0.23591632 -0.00019624 0.00018083 -0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.007 0.23928558 0.00002839 -0.00018932 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.007 0.25528899 0.00021221 -0.00020373 -0.00000004 VJTIM 1 Mu1.0012 In1.016 In1.007 0.25743085 -0.00055665 0.00050856 -0.00000028 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.14063321 -0.00029111 -0.00020732 0.00000006 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.07734737 0.00022609 0.00007865 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.07484881 0.00075225 0.00031709 0.00000024 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.07002860 0.00158925 0.00065314 0.00000104 VJTIM 1 Mu1.0005 In1.016 In1.008 0.17058771 0.00008667 -0.00007210 -0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.008 0.17102969 0.00010267 -0.00009553 -0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.008 0.17584989 0.00001866 -0.00001818 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.21866882 0.00012851 -0.00015359 -0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.008 0.22011977 -0.00027454 0.00025663 -0.00000007 VJTIM 1 Mu1.0010 In1.016 In1.008 0.22348903 -0.00024664 0.00005628 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.008 0.23949243 0.00031600 -0.00031077 -0.00000010 VJTIM 1 Mu1.0012 In1.016 In1.008 0.24163430 0.00019462 -0.00022542 -0.00000004 VJTIM 1 Mu1.0013 In1.016 In1.008 0.28902449 -0.00075077 0.00081875 -0.00000061 VJTIM 1 Mu1.0014 In1.016 In1.008 0.28927343 -0.00029249 0.00034611 -0.00000010 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.71026994 0.00080776 0.00072646 0.00000059 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.64698410 -0.00064279 -0.00059583 0.00000038 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.64448554 0.00068100 0.00068109 0.00000046 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.63966533 0.00091674 0.00094110 0.00000086 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.39904902 -0.00004941 -0.00000384 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.39860704 -0.00015355 -0.00021115 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.39378684 -0.00007471 -0.00008310 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.35096791 -0.00021043 -0.00019450 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.34951696 0.00020865 0.00028482 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.34614770 -0.00021765 -0.00023076 0.00000005 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.33014430 -0.00029241 -0.00036038 0.00000011 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.32800243 0.00086487 0.00089834 0.00000078 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.28061224 0.00155117 0.00172760 0.00000268 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.28036330 -0.00176352 -0.00201178 0.00000355 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.03448480 -0.00068112 -0.00011198 0.00000008 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.03267716 0.00036198 0.00008275 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.76346480 0.00231667 0.00213634 0.00000495 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.70017896 -0.00089616 -0.00081040 0.00000073 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.69768040 -0.00386155 -0.00368795 0.00001424 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.69286019 -0.00736886 -0.00718568 0.00005295 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.45224388 0.00004419 0.00000771 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.45180190 0.00014820 0.00009477 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.44698170 -0.00048412 -0.00042450 0.00000021 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.40416277 0.00010783 0.00007503 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.40271182 0.00030461 0.00034590 0.00000011 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.39934256 0.00139439 0.00164616 0.00000230 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.38333916 -0.00033729 -0.00043247 0.00000015 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.38119729 -0.00055270 -0.00062344 0.00000034 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.33380710 0.00159538 0.00184002 0.00000294 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.33355816 0.00115829 0.00102786 0.00000119 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.08767966 -0.00032632 -0.00019873 0.00000006 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.08587202 -0.00032868 -0.00018247 0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.78270528 -0.00044526 -0.00041001 0.00000018 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.71941944 0.00008140 0.00010974 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.71692088 -0.00026572 -0.00026266 0.00000007 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.71210068 -0.00028733 -0.00028166 0.00000008 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.47148436 0.00008805 0.00004961 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.47104238 0.00007284 0.00009923 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.46622218 0.00002080 0.00002479 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.42340325 -0.00001888 -0.00002683 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.42195231 -0.00012462 -0.00011123 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.41858304 -0.00035647 -0.00053745 0.00000019 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.40257964 0.00023466 0.00025349 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.40043778 -0.00030771 -0.00034930 0.00000011 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.35304758 -0.00038661 -0.00045435 0.00000018 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.35279864 0.00057614 0.00066472 0.00000038 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.10692014 0.00049908 0.00028376 0.00000014 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.10511250 0.00006306 0.00004912 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.84545376 0.00050947 0.00046644 0.00000024 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.78216792 0.00041161 0.00043776 0.00000018 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.77966936 0.00339180 0.00312088 0.00001059 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.77484916 0.00615894 0.00574390 0.00003538 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.53423284 -0.00010504 -0.00013857 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.53379086 -0.00018838 -0.00027634 0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.52897066 0.00019455 0.00033589 0.00000007 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.48615173 -0.00013251 -0.00017698 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.48470079 0.00009365 0.00013382 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.48133152 0.00023310 0.00031001 0.00000007 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.46532812 -0.00029051 -0.00031957 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.46318626 -0.00024584 -0.00027381 0.00000007 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.41579606 0.00013469 0.00017657 0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.41554712 -0.00054867 -0.00016238 0.00000009 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.16966862 0.00012259 0.00008123 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.16786098 -0.00025302 -0.00021835 0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.88343389 -0.00043943 -0.00032969 0.00000014 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.82014805 0.00010018 0.00008434 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.81764949 -0.00023997 -0.00022010 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.81282929 -0.00036591 -0.00034509 0.00000013 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.57221297 0.00006812 0.00006084 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.57177099 0.00000313 0.00005370 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.56695079 0.00018342 0.00014472 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.52413186 0.00021806 0.00027318 0.00000006 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.52268092 -0.00025993 -0.00028774 0.00000007 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.51931165 0.00109514 0.00121734 0.00000133 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.50330825 0.00023128 0.00023693 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.50116639 -0.00054762 -0.00044373 0.00000024 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.45377619 -0.00063232 -0.00073787 0.00000047 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.45352725 0.00033367 0.00039863 0.00000013 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.20764875 -0.00067938 -0.00066674 0.00000045 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.20584111 -0.00027252 -0.00032161 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.88882105 0.00183812 0.00143091 0.00000263 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.82553521 0.00059476 0.00048469 0.00000029 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.82303665 0.00274328 0.00240086 0.00000659 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.81821645 0.00500822 0.00456934 0.00002288 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.57760013 -0.00008420 -0.00009356 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.57715815 0.00035003 0.00037615 0.00000013 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.57233795 -0.00162124 -0.00155403 0.00000252 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.52951902 0.00002584 0.00013735 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.52806808 0.00017160 0.00016318 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.52469881 0.00162818 0.00205893 0.00000335 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.50869541 -0.00007012 -0.00008453 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.50655355 0.00006937 0.00003570 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.45916335 -0.00016246 -0.00020811 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.45891441 0.00068458 0.00109260 0.00000075 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.21303591 -0.00178037 -0.00173125 0.00000308 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.21122827 -0.00061236 -0.00066539 0.00000041 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.90853611 0.00467094 0.00377197 0.00001762 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.84525027 0.00091658 0.00068641 0.00000063 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.84275171 -0.00016828 -0.00024882 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.83793150 -0.00131346 -0.00120994 0.00000159 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.59731519 -0.00047562 -0.00046307 0.00000022 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.59687321 -0.00096285 -0.00092613 0.00000089 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.59205301 0.00122606 0.00145104 0.00000178 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.54923408 -0.00056366 -0.00081583 0.00000046 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.54778313 0.00044265 0.00048459 0.00000021 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.54441387 -0.00049727 -0.00059680 0.00000030 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.52841047 -0.00047773 -0.00048595 0.00000023 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.52626860 -0.00068520 -0.00071098 0.00000049 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.47887841 -0.00061030 -0.00067397 0.00000041 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.47862947 -0.00014323 -0.00025161 0.00000004 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.23275097 0.00169624 0.00159107 0.00000270 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.23094333 -0.00047420 -0.00045509 0.00000022 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.14208072 0.00016739 0.00008175 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.07879488 0.00001043 0.00001270 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.07629632 -0.00005234 -0.00000840 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.07147611 -0.00019374 -0.00009944 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.007 0.16914020 -0.00006702 0.00005853 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 0.16958218 -0.00001761 0.00000737 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 0.17440238 -0.00005098 0.00005425 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.21722132 -0.00016370 0.00015843 -0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.007 0.21867226 0.00000542 -0.00000922 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.22204152 0.00024576 -0.00005291 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.007 0.23804492 0.00031499 -0.00025882 -0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.007 0.24018679 -0.00013347 0.00012682 -0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.007 0.28757698 -0.00048187 0.00053752 -0.00000026 VJTIM 1 Mu1.0014 In1.017 In1.007 0.28782592 0.00056000 -0.00058888 -0.00000033 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.15787728 -0.00018235 -0.00018643 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.09459144 -0.00005041 -0.00002698 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.09209287 -0.00053839 -0.00029554 0.00000016 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.08727267 0.00126477 0.00063626 0.00000080 VJTIM 1 Mu1.0005 In1.017 In1.008 0.15334364 -0.00001322 0.00001504 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.008 0.15378562 -0.00001555 0.00001425 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 0.15860583 -0.00001479 0.00001674 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.20142476 -0.00010600 0.00012639 -0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.008 0.20287570 0.00002992 -0.00003193 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.20624496 -0.00049398 0.00063405 -0.00000031 VJTIM 1 Mu1.0011 In1.017 In1.008 0.22224837 0.00041522 -0.00035624 -0.00000015 VJTIM 1 Mu1.0012 In1.017 In1.008 0.22439023 0.00015815 -0.00014716 -0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.008 0.27178043 -0.00054156 0.00058464 -0.00000032 VJTIM 1 Mu1.0014 In1.017 In1.008 0.27202937 -0.00028152 0.00025392 -0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.72751401 -0.00127900 -0.00111351 0.00000142 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.66422817 -0.00005130 -0.00006343 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.66172960 0.00027424 0.00024500 0.00000007 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.65690940 -0.00017763 -0.00014149 0.00000003 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.41629309 0.00012909 0.00016121 0.00000002 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.41585111 0.00003222 0.00000853 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.41103090 0.00014512 0.00016961 0.00000002 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.36821197 0.00026946 0.00031406 0.00000008 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.36676103 -0.00021102 -0.00021006 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.36339177 -0.00007974 -0.00013910 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.34738836 -0.00072002 -0.00073326 0.00000053 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.34524650 0.00007963 0.00013357 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.29785630 0.00101793 0.00121257 0.00000123 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.29760736 -0.00108986 -0.00128482 0.00000140 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.05172887 -0.00017380 -0.00008053 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.04992123 0.00061153 0.00014311 0.00000009 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.78070887 0.00118480 0.00113927 0.00000135 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.71742303 -0.00007980 -0.00005757 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.71492446 0.00237896 0.00226365 0.00000539 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.71010426 -0.00585419 -0.00559990 0.00003278 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.46948795 0.00011772 0.00009655 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.46904597 0.00000604 -0.00000178 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.46422576 0.00001702 0.00000354 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.42140683 0.00010766 0.00019573 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.41995589 -0.00012964 -0.00014783 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.41658663 0.00180867 0.00201925 0.00000365 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.40058322 -0.00076729 -0.00081870 0.00000063 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.39844136 -0.00025397 -0.00034306 0.00000009 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.35105116 0.00104206 0.00125310 0.00000131 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.35080222 0.00061749 0.00117771 0.00000073 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.10492373 -0.00094637 -0.00056472 0.00000053 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.10311609 -0.00012980 -0.00013619 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.79994935 0.00086608 0.00080322 0.00000070 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.73666351 0.00014885 0.00015319 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.73416495 0.00003803 0.00003482 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.72934474 0.00027531 0.00028689 0.00000008 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.48872843 -0.00009633 -0.00012324 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.48828645 -0.00008548 -0.00006402 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.48346624 -0.00006816 -0.00007089 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.44064731 -0.00006807 -0.00002581 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.43919637 0.00007139 0.00009155 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.43582711 0.00068299 0.00092394 0.00000063 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.41982371 0.00011612 0.00014483 0.00000002 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.41768184 -0.00017341 -0.00019166 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.37029165 -0.00031291 -0.00037219 0.00000012 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.37004271 0.00033929 0.00040041 0.00000014 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.12416421 -0.00026079 -0.00019192 0.00000005 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.12235657 -0.00051438 -0.00033736 0.00000017 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.86269783 0.00039923 0.00036837 0.00000015 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.79941199 0.00021910 0.00024250 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.79691343 -0.00203604 -0.00169894 0.00000346 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.79209322 0.00523400 0.00471365 0.00002467 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.55147691 -0.00003151 -0.00007370 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.55103493 0.00002441 0.00002803 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.54621472 0.00029438 0.00033878 0.00000010 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.50339579 0.00008145 0.00009145 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.50194485 0.00003473 0.00004403 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.49857559 0.00012003 0.00012184 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.48257219 -0.00030271 -0.00033298 0.00000010 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.48043032 -0.00031959 -0.00027583 0.00000009 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.43304013 0.00004911 0.00007200 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.43279119 0.00088869 0.00041497 0.00000037 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.18691269 -0.00064474 -0.00055635 0.00000036 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.18510505 -0.00012146 -0.00010611 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.90067796 -0.00186739 -0.00153962 0.00000288 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.83739212 -0.00028584 -0.00020998 0.00000006 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.83489356 -0.00046169 -0.00035850 0.00000017 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.83007335 -0.00072488 -0.00066781 0.00000048 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.58945704 0.00014711 0.00009330 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.58901506 0.00006505 0.00006800 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.58419485 0.00000041 -0.00002089 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.54137592 -0.00021030 -0.00028697 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.53992498 -0.00004850 -0.00005566 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.53655572 -0.00123903 -0.00139353 0.00000173 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.52055231 0.00053256 0.00048597 0.00000026 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.51841045 0.00000702 -0.00000471 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.47102026 -0.00034740 -0.00043298 0.00000015 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.47077132 0.00062917 0.00077763 0.00000049 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.22489282 0.00063070 0.00070408 0.00000044 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.22308518 0.00056187 0.00060959 0.00000034 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.90606512 0.00068892 0.00056352 0.00000039 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.84277928 -0.00032291 -0.00027499 0.00000009 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.84028072 -0.00181870 -0.00157627 0.00000287 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.83546051 0.00440518 0.00389423 0.00001715 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.59484420 0.00028184 0.00025668 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.59440222 0.00006484 0.00003096 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.58958201 -0.00068066 -0.00074688 0.00000051 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.54676308 0.00029785 0.00026986 0.00000008 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.54531214 -0.00019197 -0.00021163 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.54194288 0.00151622 0.00176073 0.00000267 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.52593948 0.00062861 0.00054985 0.00000035 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.52379761 0.00012922 0.00015565 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.47640742 0.00024798 0.00026372 0.00000007 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.47615848 -0.00019322 -0.00061718 0.00000012 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.23027998 0.00110768 0.00098124 0.00000109 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.22847234 0.00005623 -0.00001490 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.92578018 0.00303335 0.00235368 0.00000714 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.86249434 0.00066860 0.00051968 0.00000035 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.85999577 0.00177330 0.00144770 0.00000257 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.85517557 -0.00150353 -0.00132295 0.00000199 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.61455926 -0.00055430 -0.00046295 0.00000026 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.61411728 -0.00026266 -0.00018637 0.00000005 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.60929707 0.00087809 0.00100854 0.00000089 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.56647814 -0.00044746 -0.00023460 0.00000010 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.56502720 0.00030277 0.00033495 0.00000010 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.56165794 -0.00155776 -0.00170342 0.00000265 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.54565453 -0.00023400 -0.00027206 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.54351267 -0.00025849 -0.00023713 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.49612248 -0.00042403 -0.00048090 0.00000020 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.49587354 -0.00035479 -0.00023131 0.00000008 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.24999504 -0.00260318 -0.00246379 0.00000641 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.24818740 -0.00010977 -0.00004502 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.96264985 -0.00348593 -0.00270359 0.00000942 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.89936401 -0.00056155 -0.00042037 0.00000024 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.89686545 -0.00078203 -0.00060901 0.00000048 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.89204524 -0.00100724 -0.00085470 0.00000086 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.65142893 0.00037996 0.00028766 0.00000011 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.65098695 0.00032851 0.00023965 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.64616675 0.00010354 0.00007203 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.60334782 -0.00012125 -0.00014595 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.60189687 -0.00021149 -0.00022945 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.59852761 -0.00237145 -0.00270196 0.00000641 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.58252421 0.00055838 0.00047378 0.00000026 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.58038234 0.00039127 0.00032958 0.00000013 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.53299215 0.00027471 0.00029413 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.53274321 0.00035446 0.00037947 0.00000013 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.28686471 0.00155791 0.00173334 0.00000270 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.28505707 0.00134009 0.00149239 0.00000200 VJTIM 1 Mu1.0001 In2.004 In2.003 0.03853581 -0.00000893 0.00000155 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.10182165 0.00043403 -0.00026957 -0.00000012 VJTIM 1 Mu1.0003 In2.004 In2.003 0.10432021 -0.00001445 0.00000646 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.10914041 0.00012513 -0.00007683 -0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.03104941 0.00002134 0.00000311 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 0.03223643 -0.00057178 0.00010992 -0.00000006 VJTIM 1 Mu1.0003 In2.005 In2.003 0.03473499 0.00002850 -0.00000445 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.03955520 -0.00014815 0.00003236 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.28017151 0.00000710 -0.00000463 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.28061349 -0.00002906 0.00002948 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.28543370 0.00004982 -0.00004775 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.65398015 -0.00018617 -0.00018308 0.00000003 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.59069431 0.00377538 0.00386555 0.00001459 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.58819574 0.00025249 0.00027413 0.00000007 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.58337554 0.00017230 0.00017706 0.00000003 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.34275923 -0.00010137 -0.00011138 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.34231725 0.00000259 0.00000200 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.33749704 0.00008366 0.00006936 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.29467811 0.00006056 0.00009901 0.00000001 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.29322717 0.00002538 0.00004634 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.28985791 0.00010266 0.00007427 0.00000001 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.27385450 -0.00000716 0.00006978 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.27171264 -0.00015912 -0.00016086 0.00000003 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.22432244 -0.00005985 0.00020051 -0.00000001 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.22407350 -0.00012706 -0.00012378 0.00000002 VJTIM 1 Mu1.0015 In2.005 In2.004 0.02180499 0.00013001 -0.00001586 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 0.02361264 0.00054620 -0.00007578 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.08781470 0.00001869 0.00000847 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.02452886 0.00118685 0.00017386 0.00000021 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.02203030 0.00012376 0.00001600 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.01721010 0.00048775 0.00004445 0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.003 0.22340622 0.00017501 -0.00015998 -0.00000003 VJTIM 1 Mu1.0006 In2.006 In2.003 0.22384820 0.00011267 -0.00007873 -0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.003 0.22866840 -0.00020576 0.00018403 -0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.003 0.27148733 -0.00006303 0.00006745 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.003 0.27293827 -0.00037500 0.00039832 -0.00000015 VJTIM 1 Mu1.0010 In2.006 In2.003 0.27630754 0.00050755 -0.00050540 -0.00000026 VJTIM 1 Mu1.0011 In2.006 In2.003 0.29231094 0.00084469 -0.00092959 -0.00000079 VJTIM 1 Mu1.0012 In2.006 In2.003 0.29445280 -0.00038707 0.00041671 -0.00000016 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.71074544 0.00015928 0.00014347 0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.64745960 -0.00678981 -0.00666050 0.00004522 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.64496104 -0.00022791 -0.00025498 0.00000006 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.64014083 -0.00198259 -0.00188457 0.00000374 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.39952452 0.00006193 0.00007307 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.39908254 0.00005520 0.00002753 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.39426234 -0.00026191 -0.00022879 0.00000006 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.35144341 -0.00002570 0.00000836 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.34999246 -0.00021315 -0.00005010 0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.34662320 -0.00041025 -0.00049876 0.00000020 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.33061980 -0.00028749 -0.00043898 0.00000013 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.32847793 0.00050759 0.00062815 0.00000032 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.28108774 0.00283044 0.00276544 0.00000783 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.28083880 -0.00145594 -0.00163695 0.00000238 VJTIM 1 Mu1.0015 In2.006 In2.004 -0.03496030 -0.00034266 -0.00006402 0.00000002 VJTIM 1 Mu1.0016 In2.006 In2.004 -0.03315266 0.00239453 0.00044833 0.00000107 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.78033065 0.00021987 0.00021350 0.00000005 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.71704481 -0.00186345 -0.00167114 0.00000311 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.71454625 0.00009560 0.00009542 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.70972605 0.00024972 0.00022429 0.00000006 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.46910974 0.00009759 0.00013402 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.46866775 -0.00003996 -0.00006372 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.46384755 -0.00013333 -0.00014336 0.00000002 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.42102862 -0.00007318 -0.00010803 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.41957768 0.00005836 0.00001106 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.41620841 -0.00007316 -0.00005390 0.00000000 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.40020501 0.00051000 0.00071809 0.00000037 VJTIM 1 Mu1.0012 In2.006 In2.005 -0.39806315 -0.00027168 -0.00031738 0.00000009 VJTIM 1 Mu1.0013 In2.006 In2.005 -0.35067295 -0.00019255 -0.00057666 0.00000011 VJTIM 1 Mu1.0014 In2.006 In2.005 -0.35042401 0.00014125 0.00018527 0.00000003 VJTIM 1 Mu1.0015 In2.006 In2.005 -0.10454551 -0.00011028 -0.00006158 0.00000001 VJTIM 1 Mu1.0016 In2.006 In2.005 -0.10273787 -0.00067018 -0.00037529 0.00000025 VJTIM 1 Mu1.0001 In2.007 In2.003 -0.10099468 -0.00011138 -0.00005375 0.00000001 VJTIM 1 Mu1.0002 In2.007 In2.003 -0.03770884 0.00111455 0.00026397 0.00000029 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.03521028 0.00030783 0.00006000 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.03039008 -0.00013906 -0.00002179 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.003 0.21022624 -0.00012017 0.00011158 -0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.003 0.21066822 0.00003572 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In2.004 -0.40744232 -0.00021264 -0.00021337 0.00000005 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.36462338 -0.00052577 -0.00059284 0.00000031 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.36317244 -0.00029951 -0.00047325 0.00000014 VJTIM 1 Mu1.0010 In2.007 In2.004 -0.35980318 0.00015838 0.00020735 0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 -0.34379978 -0.00006222 -0.00036380 0.00000002 VJTIM 1 Mu1.0012 In2.007 In2.004 -0.34165791 0.00036511 0.00040574 0.00000015 VJTIM 1 Mu1.0013 In2.007 In2.004 -0.29426772 -0.00039702 -0.00008469 0.00000003 VJTIM 1 Mu1.0014 In2.007 In2.004 -0.29401878 0.00039918 0.00044271 0.00000018 VJTIM 1 Mu1.0015 In2.007 In2.004 -0.04814028 -0.00039833 -0.00010608 0.00000004 VJTIM 1 Mu1.0016 In2.007 In2.004 -0.04633264 -0.00374677 -0.00098567 0.00000369 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.79351063 0.00001957 0.00004991 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.73022479 -0.00555719 -0.00511425 0.00002842 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.72772623 -0.00009818 -0.00008880 0.00000001 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.72290603 -0.00021807 -0.00024786 0.00000005 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.48228972 -0.00001482 0.00001336 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.48184773 0.00008811 0.00007354 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.47702753 0.00014379 0.00012674 0.00000002 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.43420860 0.00005337 0.00008233 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.43275766 0.00002750 0.00010411 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.42938839 0.00005213 0.00003015 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.41338499 0.00007566 -0.00034017 -0.00000003 VJTIM 1 Mu1.0012 In2.007 In2.005 -0.41124313 -0.00007891 -0.00009408 0.00000001 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.36385293 -0.00024284 0.00008359 -0.00000002 VJTIM 1 Mu1.0014 In2.007 In2.005 -0.36360399 -0.00006279 -0.00007712 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.005 -0.11772549 0.00010592 0.00006318 0.00000001 VJTIM 1 Mu1.0016 In2.007 In2.005 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0.00006987 -0.00007882 -0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.003 0.22287574 -0.00005480 0.00005617 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.003 0.23887915 -0.00002991 0.00002702 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.003 0.24102101 0.00013699 -0.00012971 -0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.003 0.28841120 -0.00008958 0.00001694 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.003 0.28866014 -0.00002740 0.00003004 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.76417723 -0.00029671 -0.00024592 0.00000007 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.70089139 0.00407843 0.00390642 0.00001593 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.69839283 0.00043729 0.00042074 0.00000018 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.69357263 0.00027140 0.00026408 0.00000007 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.45295632 -0.00009525 -0.00009057 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.45251433 -0.00001163 -0.00000415 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.44769413 0.00022773 0.00017714 0.00000004 VJTIM 1 Mu1.0008 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0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.52254153 -0.00010132 -0.00014820 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.52209955 -0.00001362 -0.00000276 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.51727934 -0.00006366 -0.00002829 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.47446041 -0.00002243 -0.00003915 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.47300947 0.00013056 0.00016637 0.00000002 VJTIM 1 Mu1.0010 In2.008 In2.005 -0.46964021 -0.00005909 -0.00004832 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.005 -0.45363681 0.00009877 0.00008038 0.00000001 VJTIM 1 Mu1.0012 In2.008 In2.005 -0.45149494 0.00011098 0.00011619 0.00000001 VJTIM 1 Mu1.0013 In2.008 In2.005 -0.40410475 -0.00107978 -0.00053075 0.00000057 VJTIM 1 Mu1.0014 In2.008 In2.005 -0.40385581 0.00005567 0.00006299 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.005 -0.15797731 -0.00000734 -0.00000630 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.005 -0.15616967 0.00056556 0.00043010 0.00000024 VJTIM 1 Mu1.0001 In2.008 In2.006 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1 Mu1.0014 In2.008 In2.006 -0.46062110 0.00036423 0.00041644 0.00000015 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.21474260 0.00037575 0.00033758 0.00000013 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.21293496 0.00161594 0.00147997 0.00000239 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.90370772 0.00013767 0.00008475 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.84042188 0.00191795 0.00164546 0.00000316 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.83792332 0.00023904 0.00020384 0.00000005 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.83310312 -0.00004303 -0.00002740 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.59248680 0.00037581 0.00039442 0.00000015 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.59204482 -0.00018316 -0.00012567 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.58722462 -0.00020738 -0.00016330 0.00000003 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.54440569 0.00003685 0.00003523 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.54295474 -0.00009529 -0.00043469 0.00000004 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.53958548 -0.00009131 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0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.46934567 0.00001338 -0.00001943 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.46452546 -0.00058085 -0.00052630 0.00000031 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.42170653 -0.00098754 -0.00108487 0.00000107 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.42025559 0.00087802 0.00097004 0.00000085 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.41688633 0.00002195 0.00005510 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.40088292 0.00104894 0.00108633 0.00000114 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.39874106 0.00108077 0.00113365 0.00000123 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.35135086 0.00028122 0.00027558 0.00000008 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.35110192 0.00031415 0.00032740 0.00000010 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.10522343 -0.00084592 -0.00044522 0.00000038 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.10341579 -0.00094585 -0.00049841 0.00000047 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.85059378 -0.00021357 -0.00013186 0.00000003 VJTIM 1 Mu1.0002 In2.009 In2.005 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In2.007 -0.56123702 0.00037121 0.00039290 0.00000015 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.55978608 -0.00036514 -0.00037020 0.00000014 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.55641682 0.00004261 0.00002458 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.54041341 -0.00000793 -0.00001354 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.53827155 0.00000153 -0.00000426 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.49088135 -0.00001428 -0.00002713 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.49063241 -0.00002106 -0.00002398 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.24475392 0.00038068 0.00035850 0.00000014 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.24294627 0.00056474 0.00053362 0.00000030 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.96079087 -0.00011606 -0.00008123 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.89750503 -0.00042336 -0.00033626 0.00000014 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.89500647 -0.00033449 -0.00026324 0.00000009 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.89018626 0.00004345 0.00003336 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.64956995 0.00019189 0.00010275 0.00000002 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.64912797 0.00021750 0.00012650 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.64430777 0.00010123 0.00008843 0.00000001 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.60148883 -0.00019378 -0.00018932 0.00000004 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.60003789 0.00018550 0.00020161 0.00000004 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.59666863 0.00004288 0.00004044 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.58066523 0.00026606 0.00024829 0.00000007 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.57852336 0.00027332 0.00026021 0.00000007 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.53113317 0.00007062 0.00005650 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.53088423 0.00006969 0.00007035 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.28500573 -0.00007843 -0.00008657 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.28319809 0.00008648 0.00007812 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.20325630 -0.14237995 0.03411241 -0.00485692 VJTIM 2 Mu2.0003 In2.001 In1.004 4.19664888 -0.13943461 0.03335673 -0.00465108 VJTIM 2 Mu2.0004 In2.001 In1.004 4.19834877 -0.13049898 0.03120160 -0.00407178 VJTIM 2 Mu2.0017 In2.002 In1.005 4.16218246 -0.13179589 0.03188364 -0.00420213 VJTIM 2 Mu2.0018 In2.002 In1.005 4.20982160 -0.12838873 0.03070184 -0.00394177 VJTIM 2 Mu2.0019 In2.002 In1.006 4.21121018 -0.12616840 0.03015611 -0.00380475 VJTIM 2 Mu2.0001 In2.003 In1.009 0.08794668 0.00002477 -0.00001182 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 0.09276688 -0.00019738 0.00010325 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.009 0.15685140 0.00001376 -0.00001252 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.15855128 -0.00020069 0.00017946 -0.00000004 VJTIM 2 Mu2.0005 In2.003 In1.009 0.16167161 0.00100381 -0.00090376 -0.00000091 VJTIM 2 Mu2.0006 In2.003 In1.009 0.22745601 0.00018531 -0.00020356 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.010 0.03475182 0.00000356 -0.00000335 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.03957202 -0.00001405 0.00000233 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.10365654 0.00076558 -0.00048267 -0.00000037 VJTIM 2 Mu2.0004 In2.003 In1.010 0.10535642 0.00036386 -0.00022876 -0.00000008 VJTIM 2 Mu2.0005 In2.003 In1.010 0.10847675 0.00035465 -0.00022062 -0.00000008 VJTIM 2 Mu2.0006 In2.003 In1.010 0.17426115 -0.00193256 0.00183713 -0.00000355 VJTIM 2 Mu2.0001 In2.003 In1.011 0.01551134 -0.00002336 0.00000219 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 0.02033154 0.00017802 -0.00002338 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.08441606 0.00000270 0.00000397 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.08611594 0.00016558 -0.00009723 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.011 0.08923626 -0.00071006 0.00040053 -0.00000028 VJTIM 2 Mu2.0006 In2.003 In1.011 0.15502067 0.00000227 0.00000112 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.04723714 0.00005398 0.00001689 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.04241694 -0.00003344 -0.00000700 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.02166758 0.00047723 -0.00006968 -0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.012 0.02336746 -0.00011325 0.00000900 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.02648778 0.00027699 -0.00004373 -0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.012 0.09227219 0.00240570 -0.00134137 -0.00000323 VJTIM 2 Mu2.0007 In2.003 In1.012 0.26924596 -0.00007161 0.00007228 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.012 0.26960266 -0.00008664 0.00009153 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.27442286 -0.00007417 0.00007293 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.08521727 0.00004798 0.00002322 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.08039707 -0.00007293 -0.00003719 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.01631255 -0.00057516 -0.00005847 0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.01461267 0.00001015 0.00000437 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.01149234 0.00065044 0.00004468 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.013 0.05429206 -0.00019040 0.00006386 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.013 0.23126583 0.00008037 -0.00008171 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.013 0.23162253 0.00000226 -0.00000201 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.013 0.23644273 0.00001319 -0.00000782 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.27890497 0.00007299 -0.00006898 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.28115459 -0.00004283 0.00005902 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.28597479 -0.00040230 0.00033337 -0.00000013 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.09060443 -0.00012977 -0.00007028 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.08578423 0.00001403 0.00000369 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.02169971 0.00047778 0.00005854 0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.01999983 -0.00044944 -0.00005573 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.01687950 0.00069526 0.00006346 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.014 0.04890490 0.00176021 -0.00054094 -0.00000095 VJTIM 2 Mu2.0007 In2.003 In1.014 0.22587867 0.00018577 -0.00015697 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.014 0.22623537 -0.00010384 0.00008433 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.014 0.23105557 -0.00024720 0.00022178 -0.00000005 VJTIM 2 Mu2.0010 In2.003 In1.014 0.27351781 0.00019556 -0.00020477 -0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.014 0.27576743 -0.00001299 0.00000990 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.014 0.28058763 0.00052396 -0.00054735 -0.00000029 VJTIM 2 Mu2.0013 In2.003 In1.014 0.29478340 0.00033300 -0.00038750 -0.00000013 VJTIM 2 Mu2.0014 In2.003 In1.014 0.29683998 -0.00032195 0.00034361 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.11031949 -0.00004387 -0.00001877 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.10549929 -0.00017620 -0.00009298 0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.04141477 0.00191072 0.00046814 0.00000089 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.03971489 0.00037628 0.00008121 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.03659456 0.00053756 0.00012100 0.00000007 VJTIM 2 Mu2.0006 In2.003 In1.015 0.02918984 -0.00054131 0.00010114 -0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.015 0.20616361 -0.00026878 0.00025379 -0.00000007 VJTIM 2 Mu2.0008 In2.003 In1.015 0.20652031 -0.00021606 0.00020769 -0.00000004 VJTIM 2 Mu2.0009 In2.003 In1.015 0.21134051 -0.00004065 0.00003072 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.25380275 -0.00038562 0.00037823 -0.00000015 VJTIM 2 Mu2.0011 In2.003 In1.015 0.25605237 0.00055394 -0.00055089 -0.00000031 VJTIM 2 Mu2.0012 In2.003 In1.015 0.26087257 -0.00029380 0.00027637 -0.00000008 VJTIM 2 Mu2.0013 In2.003 In1.015 0.27506834 -0.00042601 0.00048351 -0.00000021 VJTIM 2 Mu2.0014 In2.003 In1.015 0.27712492 -0.00027108 0.00027134 -0.00000007 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.14718917 0.00006495 0.00004681 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.14236896 -0.00021925 -0.00017194 0.00000004 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.07828444 -0.00082457 -0.00038915 0.00000032 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.07658456 -0.00015016 -0.00004990 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.07346424 0.00161645 0.00069668 0.00000113 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.00767983 -0.00012355 -0.00000581 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.016 0.16929394 0.00010738 -0.00008749 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 0.16965064 -0.00000695 0.00000003 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.17447084 -0.00002764 0.00002174 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.21693307 0.00009892 -0.00007772 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.016 0.21918270 0.00005587 -0.00005345 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.22400290 -0.00040736 0.00037194 -0.00000015 VJTIM 2 Mu2.0013 In2.003 In1.016 0.23819866 0.00054878 -0.00052791 -0.00000029 VJTIM 2 Mu2.0014 In2.003 In1.016 0.24025524 -0.00025825 0.00026401 -0.00000007 VJTIM 2 Mu2.0015 In2.003 In1.016 0.28583780 0.00063337 -0.00065763 -0.00000042 VJTIM 2 Mu2.0016 In2.003 In1.016 0.28978730 0.00060456 -0.00067643 -0.00000041 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.16443323 -0.00002204 -0.00001364 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.15961303 -0.00025008 -0.00019972 0.00000005 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.09552851 0.00080070 0.00042674 0.00000034 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.09382862 -0.00000426 -0.00000096 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09070830 0.00148136 0.00077761 0.00000115 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.02492390 0.00024693 0.00003813 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.017 0.15204987 0.00000370 0.00000123 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 0.15240657 -0.00010683 0.00008265 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.15722678 0.00001716 0.00000129 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.19968901 0.00012441 -0.00012365 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.017 0.20193863 0.00025231 -0.00021883 -0.00000006 VJTIM 2 Mu2.0012 In2.003 In1.017 0.20675883 -0.00025615 0.00024787 -0.00000006 VJTIM 2 Mu2.0013 In2.003 In1.017 0.22095460 0.00000414 -0.00001359 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.22301118 -0.00034395 0.00031446 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.017 0.26859373 0.00031004 -0.00039073 -0.00000012 VJTIM 2 Mu2.0016 In2.003 In1.017 0.27254324 0.00037402 -0.00039801 -0.00000015 VJTIM 2 Mu2.0001 In2.004 In1.007 0.05044923 0.00001650 0.00000034 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.05526943 -0.00019104 0.00004312 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 0.11935395 -0.00001430 -0.00002609 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.12105383 -0.00029353 0.00021474 -0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.007 0.12417416 0.00040751 -0.00020246 -0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.007 0.18995856 0.00050266 -0.00052571 -0.00000026 VJTIM 2 Mu2.0001 In2.004 In1.008 0.03465267 -0.00000380 0.00000056 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.03947288 -0.00000712 -0.00000921 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.10355740 0.00044577 -0.00029443 -0.00000013 VJTIM 2 Mu2.0004 In2.004 In1.008 0.10525728 0.00073338 -0.00046874 -0.00000034 VJTIM 2 Mu2.0005 In2.004 In1.008 0.10837760 -0.00003814 0.00008164 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 0.17416200 -0.00188513 0.00177445 -0.00000335 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.53498406 -0.00017405 -0.00016672 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.53016385 0.00123730 0.00125413 0.00000155 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.46607933 0.00019062 0.00012421 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.46437945 0.00067778 0.00078850 0.00000053 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46125913 -0.00381659 -0.00409307 0.00001562 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.39547473 -0.00080012 -0.00092834 0.00000074 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.21850095 0.00001811 0.00000588 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.21814426 0.00003427 0.00003854 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21332405 -0.00024618 -0.00019268 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.17086182 -0.00008601 -0.00008798 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.16861220 -0.00014631 -0.00012938 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.16379199 0.00009422 -0.00000350 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.14959623 -0.00005007 -0.00003079 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.14753965 0.00000747 -0.00000076 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.10195709 -0.00031425 -0.00021574 0.00000007 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.09800759 -0.00015171 -0.00011187 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.009 0.09833885 0.00002397 -0.00001403 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 0.14597798 0.00012695 -0.00010524 -0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.009 0.14787091 0.00012479 -0.00010405 -0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.009 0.19551004 0.00021034 -0.00020238 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.58817892 0.00049070 0.00048420 0.00000024 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.58335871 0.00018645 0.00016374 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.51927419 -0.00307552 -0.00340670 0.00001048 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.51757431 -0.00300984 -0.00332327 0.00001000 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.51445399 -0.00087484 -0.00088058 0.00000077 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.44866959 0.00854820 0.00956219 0.00008174 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.27169581 -0.00012696 -0.00011746 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.27133912 -0.00010865 -0.00008591 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.26651891 -0.00008475 -0.00008135 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.22405668 -0.00006146 -0.00008572 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.22180706 0.00003726 0.00005806 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.21698685 -0.00027754 -0.00030240 0.00000008 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.20279109 0.00037334 0.00034126 0.00000013 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.20073451 0.00043649 0.00040160 0.00000018 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.15515195 0.00065400 0.00058987 0.00000039 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.15120245 -0.00091552 -0.00080442 0.00000074 VJTIM 2 Mu2.0017 In2.004 In1.010 0.04514399 -0.00018861 0.00005654 -0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.010 0.09278312 -0.00076103 0.00039589 -0.00000030 VJTIM 2 Mu2.0019 In2.004 In1.010 0.09467605 0.00057005 -0.00030058 -0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.010 0.14231518 -0.00306964 0.00241928 -0.00000743 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.60741940 0.00015544 0.00016444 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.60259920 -0.00087693 -0.00092514 0.00000081 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.53851468 -0.00025385 -0.00028453 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.53681479 -0.00040790 -0.00048652 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.53369447 0.00282341 0.00321145 0.00000907 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.46791007 0.00002338 0.00003190 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.29093630 -0.00003834 -0.00001337 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.29057960 0.00000405 -0.00001476 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28575939 0.00013137 0.00009890 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.24329716 0.00004050 0.00007261 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.24104754 0.00013291 0.00016443 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.23622733 -0.00070796 -0.00077550 0.00000055 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.22203157 0.00027060 0.00025802 0.00000007 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.21997499 -0.00022666 -0.00021355 0.00000005 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.17439244 0.00059596 0.00051167 0.00000030 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.17044293 0.00047018 0.00040749 0.00000019 VJTIM 2 Mu2.0017 In2.004 In1.011 0.02590351 -0.00002130 0.00000350 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.011 0.07354264 -0.00008167 0.00005124 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.011 0.07543557 0.00007517 -0.00001403 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.011 0.12307470 -0.00015630 0.00010677 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.67016788 0.00031035 0.00031078 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.66534768 0.00033237 0.00032735 0.00000011 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.60126316 -0.00174087 -0.00187462 0.00000326 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.59956327 0.00265927 0.00262132 0.00000697 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.59644295 -0.00073977 -0.00078465 0.00000058 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.53065855 -0.01039974 -0.01096188 0.00011400 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.35368478 0.00005114 0.00007948 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.35332808 -0.00003532 -0.00002262 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.34850787 -0.00010421 -0.00008410 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.30604564 0.00008889 0.00011560 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.30379602 -0.00010114 -0.00015579 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.29897581 -0.00004688 -0.00000970 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.28478005 -0.00000457 -0.00003821 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.28272347 -0.00015063 -0.00009339 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.23714092 -0.00001172 0.00003473 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.23319141 -0.00026947 -0.00002659 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.03684497 -0.00003324 -0.00001027 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.012 0.01079416 -0.00020996 0.00001234 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 0.01268709 0.00097798 -0.00007214 -0.00000007 VJTIM 2 Mu2.0020 In2.004 In1.012 0.06032622 -0.00040698 0.00014349 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.70814801 -0.00056874 -0.00053371 0.00000030 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.70332781 0.00067777 0.00073684 0.00000050 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.63924329 0.00217847 0.00222849 0.00000485 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.63754340 -0.00002206 -0.00008766 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.63442308 -0.00303058 -0.00319256 0.00000968 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.56863868 0.00081738 0.00090064 0.00000074 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.39166491 0.00004478 0.00000734 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.39130821 0.00002565 0.00003429 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.38648800 0.00005889 0.00004312 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.34402577 -0.00021882 -0.00021652 0.00000005 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.34177615 -0.00012553 -0.00011783 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.33695594 0.00125628 0.00147113 0.00000185 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.32276018 -0.00036168 -0.00040916 0.00000015 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32070360 0.00007626 0.00013002 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.27512105 -0.00044893 -0.00042430 0.00000019 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.27117154 -0.00052911 -0.00054974 0.00000029 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.07482510 0.00010371 0.00004715 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.02718597 0.00041585 0.00007223 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.02529304 -0.00022943 -0.00002830 0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.013 0.02234609 -0.00025669 0.00003181 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.71353517 0.00082216 0.00074509 0.00000061 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.70871497 0.00031488 0.00030636 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.64463045 -0.00224237 -0.00212738 0.00000477 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.64293056 0.00321603 0.00324933 0.00001045 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.63981024 -0.00287399 -0.00277839 0.00000799 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.57402584 -0.00780594 -0.00823271 0.00006426 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.39705207 -0.00000615 -0.00004024 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.39669537 -0.00004213 -0.00004780 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.39187516 -0.00020806 -0.00017881 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.34941293 -0.00004248 -0.00015502 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.34716331 0.00025523 0.00025729 0.00000007 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.34234310 -0.00027287 -0.00032772 0.00000009 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.32814734 0.00004497 0.00010846 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.32609076 0.00000023 0.00008479 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.28050821 -0.00090467 -0.00070694 0.00000064 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.27655870 -0.00070904 -0.00062605 0.00000044 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.08021226 -0.00049106 -0.00021043 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.03257313 -0.00094361 -0.00017462 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.03068020 -0.00182369 -0.00031600 0.00000058 VJTIM 2 Mu2.0020 In2.004 In1.014 0.01695893 -0.00266071 0.00027697 -0.00000074 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.73325023 0.00144359 0.00126881 0.00000183 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.72843003 0.00119533 0.00107432 0.00000128 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.66434550 -0.00747429 -0.00725825 0.00005425 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.66264562 -0.00158191 -0.00150142 0.00000238 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.65952530 -0.00239060 -0.00246336 0.00000589 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.59374090 0.00247837 0.00252615 0.00000626 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.41676713 -0.00005330 0.00009392 -0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.41641043 -0.00020507 -0.00015074 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41159022 -0.00027612 -0.00025889 0.00000007 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.36912799 0.00066297 0.00077654 0.00000051 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.36687837 -0.00096541 -0.00101145 0.00000098 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.36205816 0.00056349 0.00067987 0.00000038 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.34786240 0.00094099 0.00068351 0.00000064 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.34580582 0.00062164 0.00065974 0.00000041 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.30022327 -0.00057311 -0.00080086 0.00000046 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.29627376 0.00016690 0.00007118 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.09992732 0.00018602 0.00006641 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.05228819 0.00003869 0.00001976 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.05039526 0.00421133 0.00120476 0.00000507 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.00275613 0.00153685 0.00002548 0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.77011990 -0.00084877 -0.00075598 0.00000064 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.76529970 0.00174295 0.00166128 0.00000290 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.70121518 0.00325261 0.00315989 0.00001028 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.69951530 0.00062518 0.00054418 0.00000034 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.69639497 -0.00730110 -0.00709401 0.00005179 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.63061057 0.00054341 0.00056384 0.00000031 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.45363680 0.00013173 0.00007250 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.45328010 0.00002881 0.00004174 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.44845990 -0.00016714 -0.00016381 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.40599766 -0.00027151 -0.00019853 0.00000005 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.40374804 -0.00016910 -0.00022278 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.39892784 0.00182489 0.00212608 0.00000388 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.38473207 -0.00096314 -0.00103512 0.00000100 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.38267549 0.00032348 0.00042126 0.00000014 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.33709294 -0.00115973 -0.00167384 0.00000194 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.33314343 -0.00151544 -0.00176190 0.00000267 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.13679700 -0.00001597 -0.00000021 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.08915786 0.00071704 0.00036635 0.00000026 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.08726494 -0.00035020 -0.00010662 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.03962580 0.00263283 0.00059296 0.00000156 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.78736397 0.00060270 0.00050550 0.00000030 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.78254376 0.00193933 0.00173816 0.00000337 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.71845924 -0.00335126 -0.00311610 0.00001044 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.71675936 0.00047159 0.00044654 0.00000021 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.71363904 -0.00667648 -0.00637090 0.00004254 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.64785464 -0.00111896 -0.00112404 0.00000126 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.47088086 0.00000223 -0.00001048 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.47052416 -0.00010761 -0.00006067 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.46570396 -0.00043271 -0.00035744 0.00000015 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.42324173 0.00008353 -0.00004467 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.42099211 -0.00044676 -0.00045244 0.00000020 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.41617190 0.00126145 0.00141488 0.00000178 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.40197614 0.00007470 0.00005801 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.39991956 0.00067985 0.00072203 0.00000049 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.35433700 -0.00124755 -0.00102531 0.00000128 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.35038750 -0.00075746 -0.00090052 0.00000068 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.15404106 0.00002982 0.00001498 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.10640193 -0.00030112 -0.00008838 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.10450900 0.00062794 0.00036988 0.00000023 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.05686987 -0.00332429 -0.00106105 0.00000353 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.01913599 -0.00000237 0.00000057 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.01431578 0.00015176 0.00001135 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.04976874 -0.00012307 0.00002681 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.05146862 0.00019982 -0.00007436 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.05458894 0.00022019 -0.00001244 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.12037335 0.00057446 -0.00041864 -0.00000024 VJTIM 2 Mu2.0007 In2.005 In1.007 0.29734712 -0.00005229 0.00005163 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.29770382 0.00001326 -0.00002085 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.03493254 -0.00005347 -0.00001155 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.03011234 0.00000272 -0.00000187 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.03397218 0.00006872 -0.00001067 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.03567206 -0.00039316 0.00009510 -0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.008 0.03879239 0.00011114 0.00000175 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.10457679 -0.00216937 0.00134342 -0.00000291 VJTIM 2 Mu2.0007 In2.005 In1.008 0.28155056 0.00006562 -0.00006994 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.28190726 0.00008716 -0.00009699 -0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28672746 -0.00005934 0.00010778 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.60456927 0.00006853 0.00006176 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.59974907 -0.00043528 -0.00041591 0.00000018 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.53566455 0.00073032 0.00072060 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.53396467 -0.00028980 -0.00033913 0.00000010 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.53084434 -0.00362650 -0.00354693 0.00001286 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.46505994 -0.00088772 -0.00098969 0.00000088 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.28808617 0.00002075 0.00003414 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.28772947 -0.00003681 -0.00004985 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28290927 0.00003316 0.00001621 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.24044703 0.00007997 0.00013188 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.23819741 0.00007461 0.00011400 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.23337721 -0.00005373 -0.00005622 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.21918144 -0.00015255 -0.00014313 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.21712486 0.00012917 0.00011836 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.17154231 0.00013060 0.00012831 0.00000002 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.16759280 0.00014469 0.00012826 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.009 0.02875363 -0.00001112 0.00000237 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.009 0.07639277 -0.00027398 0.00011610 -0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.009 0.07828569 -0.00018663 0.00007938 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.009 0.12592483 -0.00003045 0.00002190 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.65776413 -0.00028573 -0.00029417 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.65294393 0.00009172 0.00009831 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.58885941 -0.00233142 -0.00231683 0.00000540 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.58715953 0.00150730 0.00165477 0.00000249 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.58403920 -0.00086974 -0.00080479 0.00000070 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.51825480 0.00964801 0.01022829 0.00009868 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.34128103 0.00004873 0.00004357 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.34092433 -0.00005208 -0.00008556 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.33610413 -0.00001719 0.00000095 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.29364189 -0.00006424 -0.00009758 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.29139227 0.00008773 0.00011614 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.28657207 -0.00007670 -0.00004343 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.27237630 0.00018795 0.00013891 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.27031972 -0.00001769 0.00000049 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.22473717 -0.00018524 0.00003185 -0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.22078766 0.00007969 0.00012267 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.02444123 0.00001520 0.00000394 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.010 0.02319791 0.00084247 -0.00011330 -0.00000010 VJTIM 2 Mu2.0019 In2.005 In1.010 0.02509083 -0.00022056 0.00003062 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.010 0.07272997 0.00041416 -0.00017405 -0.00000007 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.67700462 -0.00007782 -0.00007549 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.67218441 0.00052671 0.00045667 0.00000024 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.60809989 -0.00037037 -0.00043332 0.00000016 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.60640001 -0.00004873 0.00002125 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.60327969 0.00200341 0.00202057 0.00000405 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.53749528 0.00002625 0.00003268 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.36052151 -0.00001986 -0.00005856 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.36016481 0.00000625 0.00003493 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.35534461 0.00006772 0.00012428 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.31288238 -0.00005061 -0.00007506 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.31063275 -0.00004816 -0.00007153 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.30581255 0.00007529 0.00009582 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.29161679 -0.00010705 -0.00011584 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.28956020 0.00007524 0.00007304 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.24397765 -0.00006033 -0.00006515 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.24002815 -0.00008221 -0.00009433 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.04368171 -0.00000537 -0.00000138 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 0.00395743 0.00017036 -0.00000389 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.011 0.00585035 0.00009946 -0.00000347 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.011 0.05348949 0.00002192 -0.00000665 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.73975310 0.00013449 -0.00001309 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.73493289 -0.00001096 -0.00002347 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.67084837 -0.00111062 -0.00098008 0.00000109 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.66914849 -0.00103255 -0.00089845 0.00000093 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.66602817 -0.00031270 -0.00030526 0.00000010 VJTIM 2 Mu2.0006 In2.005 In1.012 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VJTIM 2 Mu2.0019 In2.005 In1.012 -0.05689813 -0.00010683 -0.00003530 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.00925899 0.00005147 0.00000281 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.77773322 0.00036968 0.00031865 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.77291302 -0.00005930 -0.00012993 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.70882850 0.00171421 0.00161002 0.00000276 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.70712862 0.00047366 0.00055131 0.00000026 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.70400830 -0.00239181 -0.00254220 0.00000608 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.63822389 0.00091947 0.00094940 0.00000087 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.46125012 0.00004436 0.00008417 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.46089342 0.00005338 0.00006410 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.45607322 -0.00017027 -0.00024529 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.41361099 0.00008909 0.00009703 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.41136136 -0.00000560 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In2.005 In1.014 -0.71251578 -0.00163808 -0.00167620 0.00000275 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.70939546 -0.00044408 -0.00048439 0.00000022 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.64361105 -0.00880915 -0.00868427 0.00007650 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.46663728 -0.00001421 -0.00003539 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.46628058 -0.00003437 -0.00007653 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.46146038 -0.00015747 -0.00017919 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.41899815 -0.00018196 -0.00020910 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.41674852 0.00008515 0.00011532 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.41192832 -0.00007956 -0.00006036 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.39773256 0.00032599 0.00048667 0.00000016 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.39567597 0.00000599 -0.00005522 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.35009342 -0.00028559 0.00009156 -0.00000003 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.34614392 0.00023055 0.00022804 0.00000005 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.14979748 0.00065671 0.00045613 0.00000030 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.10215834 0.00087299 0.00048345 0.00000042 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.10026542 0.00005930 0.00002875 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.05262628 0.00039572 0.00012092 0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.80283544 -0.00092100 -0.00078366 0.00000072 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.79801524 -0.00013235 -0.00009507 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.73393072 -0.00546126 -0.00501876 0.00002741 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.73223084 0.00028829 0.00025012 0.00000007 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.72911051 -0.00201903 -0.00201948 0.00000408 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.66332611 0.00295578 0.00278339 0.00000823 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.48635234 -0.00011731 -0.00017450 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.48599564 -0.00022897 -0.00029613 0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.48117544 -0.00003924 -0.00009201 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.43871320 -0.00005239 -0.00007054 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.43646358 0.00006450 0.00003684 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.43164338 0.00001053 -0.00002457 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.41744761 0.00011542 -0.00027817 -0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.41539103 0.00001087 0.00001715 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.36980848 0.00026385 0.00000985 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.36585897 -0.00006383 -0.00005428 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.16951254 -0.00042870 -0.00034551 0.00000015 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.12187340 -0.00043161 -0.00027289 0.00000012 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.11998048 -0.00035822 -0.00023051 0.00000008 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.07234134 -0.00018339 -0.00007436 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.83970512 0.00042515 0.00036540 0.00000016 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.83488491 -0.00034742 -0.00035584 0.00000012 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.77080039 0.00266637 0.00234484 0.00000625 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.76910051 0.00046271 0.00051076 0.00000024 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.76598019 -0.00575247 -0.00538922 0.00003100 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.70019579 0.00056929 0.00055381 0.00000032 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.52322201 0.00007559 0.00013241 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.52286531 0.00008282 0.00007684 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.51804511 -0.00028640 -0.00038154 0.00000011 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.47558288 -0.00001152 -0.00003251 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.47333326 0.00007485 0.00012336 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.46851305 -0.00023359 -0.00027097 0.00000006 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.45431729 0.00050342 0.00053891 0.00000027 VJTIM 2 Mu2.0014 In2.005 In1.016 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VJTIM 2 Mu2.0007 In2.005 In1.017 -0.54046608 0.00002393 0.00004425 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.54010938 -0.00015762 -0.00021099 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53528917 -0.00020955 -0.00031091 0.00000007 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.49282694 0.00011850 0.00019885 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.49057732 0.00007698 0.00008282 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.48575712 -0.00011976 -0.00015605 0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.47156135 -0.00002056 0.00004847 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.46950477 -0.00025920 -0.00028861 0.00000007 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.42392222 -0.00065561 -0.00015558 0.00000010 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.41997271 0.00005998 0.00007844 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.22362627 0.00005895 0.00005689 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.17598714 0.00032780 0.00026318 0.00000009 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.17409422 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In2.006 In1.007 0.29529079 -0.00064204 0.00049324 -0.00000032 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.09169784 -0.00014274 -0.00008305 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.08687763 -0.00001953 0.00000597 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.02279311 -0.00038792 -0.00006254 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.02109323 0.00085447 0.00010283 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.01797291 -0.00069117 -0.00005312 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.008 0.04781149 0.00168116 -0.00050150 -0.00000084 VJTIM 2 Mu2.0007 In2.006 In1.008 0.22478527 -0.00016858 0.00012971 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.008 0.22514197 0.00011879 -0.00008541 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.008 0.22996217 0.00023574 -0.00011049 -0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.008 0.27242440 -0.00012003 0.00012225 -0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 0.27467403 -0.00006512 0.00007539 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 0.27949423 -0.00058017 0.00040074 -0.00000023 VJTIM 2 Mu2.0013 In2.006 In1.008 0.29368999 -0.00042022 0.00040587 -0.00000017 VJTIM 2 Mu2.0014 In2.006 In1.008 0.29574657 0.00028377 -0.00031106 -0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.66133457 -0.00016414 -0.00013940 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.65651436 0.00092111 0.00084044 0.00000077 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.59242984 -0.00015323 -0.00009735 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.59072996 -0.00024412 -0.00024759 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58760964 0.00512370 0.00509332 0.00002610 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.52182524 0.00074368 0.00082407 0.00000061 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.34485146 -0.00016917 -0.00014300 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.34449476 0.00018446 0.00016033 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.33967456 0.00003182 0.00010054 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.29721233 -0.00006089 -0.00005901 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.29496271 -0.00015830 -0.00019256 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.29014250 0.00046573 0.00060188 0.00000028 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.27594674 0.00049746 0.00054979 0.00000027 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.27389016 -0.00053177 -0.00060698 0.00000032 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.22830760 0.00170021 0.00178295 0.00000303 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.22435810 0.00164485 0.00172597 0.00000284 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.02801166 -0.00001392 -0.00000308 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.009 0.01962748 0.00054823 -0.00005884 -0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.009 0.02152040 0.00068923 -0.00008216 -0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.009 0.06915953 0.00008097 -0.00004128 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.71452943 0.00109421 0.00099762 0.00000109 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.70970922 0.00004774 0.00003266 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.64562470 0.00275596 0.00282752 0.00000779 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.64392482 -0.00374133 -0.00361052 0.00001351 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.64080450 0.00283905 0.00267299 0.00000759 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.57502010 -0.00763118 -0.00805150 0.00006144 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.39804632 -0.00014375 -0.00014249 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.39768962 -0.00003278 -0.00003828 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.39286942 0.00032656 0.00031289 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.35040719 -0.00014569 -0.00013212 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.34815757 -0.00012146 -0.00003835 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.34333736 0.00019171 0.00025542 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.32914160 0.00013105 0.00019920 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.32708502 0.00019820 0.00024126 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.28150246 0.00074222 0.00068896 0.00000051 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.27755296 0.00102061 0.00088002 0.00000090 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.08120652 -0.00052360 -0.00023432 0.00000012 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.03356738 0.00119285 0.00022338 0.00000027 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.03167446 0.00102655 0.00018363 0.00000019 VJTIM 2 Mu2.0020 In2.006 In1.010 0.01596467 -0.00237826 0.00023193 -0.00000055 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.73376991 0.00016739 0.00016089 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.72894971 -0.00048022 -0.00048199 0.00000023 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.66486518 0.00031915 0.00030299 0.00000010 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.66316530 0.00018655 0.00026756 0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.66004498 -0.00232887 -0.00255613 0.00000595 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.59426058 -0.00001069 -0.00001669 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.41728681 -0.00001583 0.00001329 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.41693011 -0.00003559 -0.00006203 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41210990 0.00045123 0.00049538 0.00000022 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.36964767 0.00001720 0.00003252 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.36739805 0.00008771 0.00013267 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.36257784 -0.00071852 -0.00096864 0.00000070 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.34838208 -0.00020830 -0.00023384 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.34632550 0.00020999 0.00023693 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.30074295 -0.00046981 -0.00054321 0.00000026 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.29679344 -0.00047039 -0.00054512 0.00000026 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.10044700 -0.00006998 -0.00003714 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.05280787 -0.00020091 -0.00007158 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.05091494 -0.00015586 -0.00005307 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.00327581 -0.00008921 -0.00000174 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.79651839 0.00107891 0.00085965 0.00000093 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.79169819 0.00044675 0.00039995 0.00000018 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.72761366 0.00191715 0.00192964 0.00000370 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.72591378 0.00374689 0.00355378 0.00001332 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.72279346 0.00069098 0.00067270 0.00000046 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.65700906 0.00932295 0.00911897 0.00008502 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.48003529 0.00010635 0.00016185 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.47967859 0.00006747 0.00010613 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.47485838 -0.00019803 -0.00020274 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.43239615 0.00010658 0.00013737 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.43014653 -0.00022911 -0.00025838 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.42532632 -0.00006589 -0.00002628 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.41113056 -0.00006179 0.00000169 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.40907398 -0.00034020 -0.00046093 0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.36349143 0.00022877 0.00022645 0.00000005 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.35954192 -0.00018740 0.00018716 -0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.16319548 -0.00068391 -0.00050383 0.00000034 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.11555635 0.00000002 -0.00000125 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.11366342 0.00088068 0.00054241 0.00000048 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.06602429 -0.00035603 -0.00013588 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.83449852 -0.00083887 -0.00069233 0.00000058 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.82967831 0.00086489 0.00075937 0.00000066 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.76559379 -0.00212210 -0.00197720 0.00000420 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.76389391 -0.00073767 -0.00061682 0.00000046 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.76077359 0.00159267 0.00166052 0.00000264 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.69498919 -0.00074557 -0.00074233 0.00000055 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.51801541 -0.00011199 -0.00008934 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.51765872 0.00006249 0.00004437 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.51283851 -0.00051244 -0.00062753 0.00000032 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.47037628 -0.00021874 -0.00022980 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.46812666 0.00004762 0.00001644 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.46330645 0.00078650 0.00098446 0.00000077 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.44911069 0.00001275 0.00002185 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44705411 0.00047418 0.00054286 0.00000026 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.40147155 -0.00056273 -0.00070143 0.00000039 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.39752205 -0.00076181 -0.00095673 0.00000073 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.20117561 0.00048981 0.00041524 0.00000020 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.15353648 0.00031811 0.00028825 0.00000009 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.15164355 -0.00038892 -0.00028296 0.00000011 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.10400442 -0.00014455 -0.00007868 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.83988568 0.00099172 0.00080473 0.00000080 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.83506548 0.00017589 0.00016218 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.77098095 0.00234939 0.00202597 0.00000476 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.76928107 0.00334728 0.00295347 0.00000989 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.76616075 0.00054944 0.00051360 0.00000028 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.70037635 0.00696365 0.00673638 0.00004691 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.52340258 -0.00019238 -0.00021047 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.52304588 -0.00016665 -0.00018638 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.51822567 0.00003503 0.00000004 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.47576344 -0.00011338 -0.00021203 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.47351382 0.00012935 0.00020271 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.46869361 0.00004737 0.00008694 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.45449785 -0.00069923 -0.00094443 0.00000066 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.45244127 -0.00064832 -0.00086256 0.00000056 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.40685872 -0.00089674 -0.00142708 0.00000128 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.40290921 0.00062582 0.00106507 0.00000067 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.20656277 0.00022822 0.00019970 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.15892364 0.00073929 0.00055957 0.00000041 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.15703071 -0.00102557 -0.00077107 0.00000079 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.10939158 -0.00202909 -0.00124932 0.00000253 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.85960074 0.00251088 0.00200277 0.00000503 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.85478053 0.00159818 0.00119133 0.00000190 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.79069601 0.00746664 0.00657040 0.00004906 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.78899613 0.00051583 0.00039538 0.00000020 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.78587581 0.00176748 0.00170579 0.00000301 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.72009141 -0.00222039 -0.00209803 0.00000466 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.54311763 0.00043039 0.00050669 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.54276094 0.00061073 0.00059874 0.00000037 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.53794073 -0.00088666 -0.00090472 0.00000080 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.49547850 0.00077047 0.00087797 0.00000068 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.49322888 -0.00120974 -0.00118717 0.00000144 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.48840867 0.00011107 0.00020693 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.47421291 -0.00126028 -0.00102019 0.00000129 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.47215633 -0.00041812 -0.00044891 0.00000019 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.42657377 0.00025380 0.00045478 0.00000012 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.42262427 -0.00062546 -0.00083587 0.00000052 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.22627783 -0.00238117 -0.00213781 0.00000509 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.17863870 -0.00100839 -0.00083694 0.00000084 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.17674577 0.00332597 0.00284376 0.00000946 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.12910664 0.00101525 0.00069887 0.00000071 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.89647041 -0.00127167 -0.00100156 0.00000127 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.89165021 0.00176074 0.00143908 0.00000253 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.82756569 -0.00316788 -0.00280200 0.00000888 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.82586580 -0.00099313 -0.00081244 0.00000081 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.82274548 0.00495252 0.00448704 0.00002222 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.75696108 -0.00051940 -0.00048318 0.00000025 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.57998731 -0.00005096 -0.00006338 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.57963061 0.00003665 0.00004241 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.57481040 -0.00086257 -0.00093544 0.00000081 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.53234817 -0.00008190 -0.00004034 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.53009855 -0.00000575 -0.00008389 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.52527834 0.00171450 0.00211392 0.00000362 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.51108258 0.00063471 0.00057972 0.00000037 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.50902600 0.00024334 0.00027783 0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.46344345 -0.00014317 0.00016603 -0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.45949394 0.00003598 0.00002974 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.26314750 0.00032788 0.00030540 0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.21550837 -0.00045725 -0.00034986 0.00000016 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.21361544 -0.00018521 -0.00006030 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.16597631 0.00197115 0.00157887 0.00000311 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.91371448 0.00112539 0.00087141 0.00000098 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.90889427 0.00206936 0.00158043 0.00000327 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.84480975 0.00337950 0.00284550 0.00000962 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.84310987 0.00076353 0.00064337 0.00000049 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.83998955 0.00472213 0.00415787 0.00001963 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.77420514 0.00099761 0.00091076 0.00000091 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.59723137 0.00003296 0.00003164 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.59687467 0.00021173 0.00020287 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.59205447 -0.00132070 -0.00115526 0.00000153 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.54959224 -0.00009825 -0.00014637 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.54734261 -0.00053300 -0.00049294 0.00000026 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.54252241 0.00096762 0.00121480 0.00000118 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.52832665 -0.00061516 -0.00067075 0.00000041 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.52627007 -0.00059076 -0.00054706 0.00000032 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.48068751 -0.00002527 -0.00045401 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.47673801 -0.00016750 -0.00013145 0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.28039157 -0.00027714 -0.00024273 0.00000007 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.23275243 0.00129301 0.00132007 0.00000171 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.23085951 0.00067180 0.00067078 0.00000045 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.18322038 -0.00255108 -0.00218499 0.00000557 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.08908126 0.00005312 0.00001754 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.08426106 -0.00034873 -0.00013218 0.00000005 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.02017654 0.00021393 0.00002056 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.01847665 -0.00086161 -0.00008920 0.00000008 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.01535633 0.00034556 0.00002271 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.007 0.05042807 0.00016209 -0.00005391 -0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.007 0.22740184 0.00012426 -0.00012359 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.007 0.22775854 0.00000182 0.00003227 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.23257875 -0.00021972 -0.00001719 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.27504098 0.00063010 -0.00068505 -0.00000043 VJTIM 2 Mu2.0011 In2.007 In1.007 0.27729060 0.00031861 -0.00035528 -0.00000011 VJTIM 2 Mu2.0012 In2.007 In1.007 0.28211081 0.00028466 -0.00010012 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.007 0.29630657 -0.00014169 0.00012699 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.29836315 0.00036039 -0.00037222 -0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.10487782 -0.00005199 -0.00002601 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.10005761 0.00005055 0.00004789 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.03597309 0.00043763 0.00008268 0.00000004 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.03427321 0.00174385 0.00036231 0.00000063 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.03115289 0.00018387 0.00001886 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.008 0.03463152 -0.00062458 0.00013740 -0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.008 0.21160529 -0.00016516 0.00016029 -0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.008 0.21196199 -0.00032593 0.00033712 -0.00000011 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21678219 0.00004843 -0.00022941 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.008 0.25924442 -0.00036890 0.00033951 -0.00000013 VJTIM 2 Mu2.0011 In2.007 In1.008 0.26149405 0.00046603 -0.00049307 -0.00000023 VJTIM 2 Mu2.0012 In2.007 In1.008 0.26631425 0.00023900 -0.00006030 -0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.008 0.28051001 -0.00019396 0.00017249 -0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.008 0.28256659 -0.00046583 0.00055248 -0.00000026 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.67451455 -0.00043560 -0.00038661 0.00000017 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.66969434 0.00251425 0.00230739 0.00000580 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.60560982 -0.00062123 -0.00059299 0.00000037 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.60390994 0.00170206 0.00167907 0.00000286 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60078962 -0.00184581 -0.00175801 0.00000324 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.53500521 -0.00026164 -0.00028625 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.35803144 -0.00008797 -0.00011352 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.35767474 0.00021038 0.00022933 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35285454 -0.00031017 -0.00030569 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.31039231 -0.00080173 -0.00096222 0.00000077 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.30814268 -0.00053582 -0.00062588 0.00000034 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.30332248 -0.00033196 -0.00033314 0.00000011 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.28912672 0.00037006 0.00036007 0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.28707014 -0.00058404 -0.00055789 0.00000033 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.24148758 -0.00042870 -0.00041836 0.00000018 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.23753808 -0.00048216 -0.00048469 0.00000023 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.04119164 0.00004991 0.00001674 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.009 0.00644750 0.00091020 -0.00003597 -0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.009 0.00834042 0.00042323 -0.00002125 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.009 0.05597955 -0.00009360 0.00003499 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.72770941 0.00146219 0.00129397 0.00000189 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.72288920 -0.00008469 -0.00007456 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.65880468 -0.00181504 -0.00174630 0.00000317 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.65710480 -0.00720055 -0.00706289 0.00005086 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.65398448 -0.00063638 -0.00055025 0.00000035 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.58820007 0.00293743 0.00302412 0.00000888 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.41122630 -0.00027602 -0.00023277 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.41086960 0.00001259 0.00017490 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.40604940 -0.00007178 -0.00010937 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.36358717 0.00074001 0.00076101 0.00000056 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.36133754 -0.00073074 -0.00087542 0.00000064 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.35651734 0.00001306 -0.00000774 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.34232158 0.00052628 0.00053465 0.00000028 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.34026500 0.00095812 0.00072632 0.00000070 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.29468244 -0.00033490 -0.00024501 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.29073294 0.00037225 0.00063330 0.00000024 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.09438650 0.00031707 0.00013471 0.00000004 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.04674736 -0.00397527 -0.00104970 0.00000417 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.04485444 0.00007241 0.00001970 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.010 0.00278469 0.00210381 -0.00003522 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.74694989 0.00032190 0.00029995 0.00000010 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.74212968 -0.00156346 -0.00148457 0.00000232 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.67804516 -0.00022507 -0.00019248 0.00000004 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.67634528 -0.00010963 -0.00014436 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.67322496 0.00064829 0.00069951 0.00000045 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.60744056 0.00000773 0.00000968 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.43046678 0.00023452 0.00027168 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.43011009 -0.00016899 -0.00016631 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.42528988 -0.00048775 -0.00069315 0.00000034 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.38282765 0.00044063 0.00047240 0.00000021 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.38057803 0.00024753 0.00025103 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.37575782 0.00066930 0.00086720 0.00000058 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.36156206 0.00004381 0.00004134 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.35950548 0.00002351 0.00002699 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.31392292 -0.00002378 -0.00001414 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.30997342 0.00001526 0.00002318 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.11362698 0.00005245 0.00003459 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.06598785 -0.00051380 -0.00016966 0.00000009 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.06409492 -0.00031522 -0.00010166 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.01645579 0.00006539 0.00000612 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.80969837 0.00089428 0.00076341 0.00000068 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.80487816 0.00022996 0.00024650 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.74079364 -0.00033912 -0.00030091 0.00000010 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.73909376 0.00565368 0.00517977 0.00002928 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.73597344 -0.00034269 -0.00036774 0.00000013 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.67018904 -0.00377390 -0.00356669 0.00001346 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.49321526 0.00024720 0.00031370 0.00000008 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.49285857 0.00012215 0.00018561 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.48803836 0.00026280 0.00027273 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.44557613 0.00005614 0.00003083 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.44332651 -0.00004853 -0.00005941 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.43850630 -0.00000681 -0.00004984 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.42431054 -0.00006989 -0.00009037 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.42225396 -0.00005686 0.00038870 -0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.37667140 -0.00005093 -0.00004170 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.37272190 0.00038279 0.00003261 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.17637546 0.00053904 0.00044539 0.00000024 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.12873633 -0.00031105 -0.00021481 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.12684340 -0.00059429 -0.00038934 0.00000023 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.07920427 0.00023280 0.00010426 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.84767850 -0.00111833 -0.00093517 0.00000105 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.84285829 0.00198033 0.00167535 0.00000332 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.77877377 0.00108063 0.00092668 0.00000100 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.77707389 -0.00188656 -0.00162177 0.00000306 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.77395357 -0.00044747 -0.00053381 0.00000024 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.70816917 0.00025991 0.00026328 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.53119539 -0.00033436 -0.00039651 0.00000013 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.53083870 -0.00006882 -0.00012576 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.52601849 0.00088324 0.00110393 0.00000098 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.48355626 -0.00019676 -0.00019622 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.48130664 0.00027090 0.00034357 0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.47648643 -0.00105880 -0.00122348 0.00000130 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46229067 -0.00031654 -0.00030088 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46023409 0.00069145 0.00070146 0.00000049 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.41465153 0.00021213 0.00023493 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.41070203 0.00049082 0.00056188 0.00000028 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.21435559 -0.00004847 -0.00008113 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.16671646 -0.00020831 -0.00020021 0.00000004 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.16482353 0.00012906 0.00006803 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.11718440 0.00038436 0.00022971 0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.85306566 0.00223214 0.00173626 0.00000388 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.84824545 -0.00021175 -0.00005728 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.78416093 0.00061788 0.00049358 0.00000030 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.78246105 0.00707324 0.00630730 0.00004461 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.77934073 0.00023517 0.00014328 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.71355633 -0.00266851 -0.00254024 0.00000678 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.53658255 0.00041614 0.00038190 0.00000016 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.53622586 0.00025967 0.00031627 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53140565 0.00073150 0.00078509 0.00000057 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.48894342 0.00131708 0.00128750 0.00000170 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.48669380 -0.00087034 -0.00096394 0.00000084 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.48187359 -0.00002375 -0.00007828 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.46767783 -0.00038241 -0.00037907 0.00000014 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.46562125 -0.00099907 -0.00072688 0.00000073 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.42003869 0.00058455 0.00082232 0.00000048 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.41608919 -0.00046553 -0.00078817 0.00000037 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.21974275 -0.00280064 -0.00249192 0.00000698 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.17210362 -0.00391613 -0.00324956 0.00001273 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.17021069 0.00167785 0.00135653 0.00000228 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.12257156 0.00172354 0.00113960 0.00000196 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.87278072 0.00195474 0.00171510 0.00000335 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.86796051 0.00085718 0.00077707 0.00000067 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.80387599 -0.00158196 -0.00140622 0.00000222 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.80217611 -0.00134034 -0.00116233 0.00000156 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.79905579 -0.00049173 -0.00048570 0.00000024 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.73327139 0.00091579 0.00082231 0.00000075 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.55629761 0.00041368 0.00055013 0.00000023 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.55594091 0.00042059 0.00055831 0.00000023 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55112071 0.00076358 0.00084489 0.00000065 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.50865848 -0.00051664 -0.00042264 0.00000022 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.50640886 0.00067864 0.00057552 0.00000039 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.50158865 -0.00043484 -0.00050819 0.00000022 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.48739289 -0.00011723 -0.00028201 0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.48533631 -0.00003919 -0.00018607 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.43975375 0.00011181 0.00002032 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.43580425 0.00002044 0.00013820 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.23945781 0.00305185 0.00294971 0.00000900 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.19181868 0.00242176 0.00206183 0.00000499 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.18992575 -0.00310886 -0.00268281 0.00000834 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.14228662 -0.00131372 -0.00092758 0.00000122 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.90965039 -0.00151728 -0.00123951 0.00000188 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.90483019 0.00414180 0.00330833 0.00001370 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.84074567 0.00168230 0.00137906 0.00000232 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.83904578 -0.00150245 -0.00120991 0.00000182 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.83592546 -0.00148510 -0.00139656 0.00000207 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.77014106 0.00016313 0.00015510 0.00000003 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.59316729 -0.00078111 -0.00069175 0.00000054 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.59281059 0.00008469 -0.00001178 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.58799038 0.00131228 0.00155902 0.00000205 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.54552815 -0.00023703 -0.00011512 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.54327853 -0.00037214 -0.00034173 0.00000013 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.53845832 -0.00157358 -0.00181168 0.00000285 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.52426256 -0.00039427 -0.00041470 0.00000016 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.52220598 0.00066463 0.00065907 0.00000044 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.47662343 0.00052701 0.00042847 0.00000023 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.47267392 0.00053192 0.00059728 0.00000032 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.27632748 -0.00015373 -0.00015306 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.22868835 0.00255608 0.00233504 0.00000597 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.22679542 0.00063685 0.00055303 0.00000035 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.17915629 -0.00219234 -0.00178783 0.00000392 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.92689446 0.00099481 0.00081225 0.00000081 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.92207425 0.00313817 0.00252192 0.00000791 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.85798973 -0.00012592 -0.00013887 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.85628985 0.00050733 0.00047322 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.85316953 -0.00141209 -0.00127146 0.00000180 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.78738512 -0.00036517 -0.00033394 0.00000012 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.61041135 -0.00013733 -0.00016238 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.61005465 0.00061946 0.00059647 0.00000037 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.60523445 0.00147120 0.00152906 0.00000225 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.56277222 -0.00053156 -0.00076413 0.00000041 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.56052259 -0.00002366 -0.00011659 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.55570239 -0.00110583 -0.00124295 0.00000137 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.54150663 -0.00041783 -0.00040651 0.00000017 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.53945005 0.00020269 0.00025699 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.49386749 0.00018672 0.00041419 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.48991799 0.00019112 0.00018033 0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.29357155 -0.00019236 -0.00021221 0.00000004 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.24593241 -0.00269300 -0.00262720 0.00000708 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.24403949 0.00006150 0.00003740 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.19640035 0.00280898 0.00241403 0.00000678 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.12933308 -0.00003751 -0.00001699 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.12451287 0.00017181 0.00008048 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.06042835 -0.00009437 -0.00002227 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.05872847 0.00045577 0.00014838 0.00000007 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.05560815 0.00007335 0.00001983 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 0.01017626 0.00008044 -0.00000518 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.007 0.18715003 -0.00008809 0.00007610 -0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.007 0.18750673 0.00005791 -0.00005953 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.19232693 -0.00002565 0.00005810 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.23478916 -0.00023626 0.00023540 -0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.007 0.23703879 -0.00013066 0.00009298 -0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.007 0.24185899 0.00007838 0.00018915 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.007 0.25605475 0.00013063 -0.00010184 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.007 0.25811134 -0.00029599 0.00026264 -0.00000008 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.14512963 0.00006300 0.00004773 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.14030943 -0.00002317 -0.00003966 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.07622491 -0.00008096 -0.00002094 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.07452502 -0.00107070 -0.00046787 0.00000050 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.07140470 0.00005963 0.00001917 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.00562030 -0.00026822 -0.00000933 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 0.17135347 0.00007443 -0.00006373 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 0.17171017 0.00008237 -0.00008470 -0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.008 0.17653038 -0.00001499 0.00005639 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.21899261 0.00015403 -0.00012544 -0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.008 0.22124223 0.00005492 -0.00009906 -0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.008 0.22606244 -0.00005579 0.00029463 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.008 0.24025820 0.00015908 -0.00012669 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.008 0.24231478 0.00026327 -0.00026280 -0.00000007 VJTIM 2 Mu2.0015 In2.008 In1.008 0.28789733 0.00001469 -0.00003300 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.29184684 -0.00005495 -0.00003900 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.71476636 0.00027945 0.00023941 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.70994616 -0.00149247 -0.00132362 0.00000198 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.64586164 0.00033719 0.00030315 0.00000010 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.64416175 -0.00082491 -0.00079364 0.00000065 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64104143 -0.00060184 -0.00059238 0.00000036 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.57525703 -0.00013160 -0.00014008 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.39828326 0.00009625 0.00010350 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.39792656 -0.00018437 -0.00019472 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.39310635 0.00017519 0.00019231 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.35064412 0.00040103 0.00047726 0.00000019 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.34839450 0.00019809 0.00023896 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.34357430 0.00020897 0.00019594 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.32937853 -0.00037675 -0.00034683 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.32732195 0.00057095 0.00054511 0.00000031 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.28173940 -0.00000839 -0.00004902 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.27778989 0.00006567 -0.00001410 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.08144345 0.00001704 0.00000835 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.03380432 -0.00045462 -0.00006260 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.03191140 -0.00027152 -0.00002997 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 0.01572774 -0.00031958 0.00003163 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.76796122 -0.00100547 -0.00087322 0.00000088 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.76314102 0.00005582 0.00005021 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.69905650 -0.00003928 -0.00006561 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.69735661 0.00457847 0.00435924 0.00001996 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.69423629 -0.00040000 -0.00038093 0.00000015 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.62845189 0.00123784 0.00126063 0.00000156 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.45147812 0.00017332 0.00013503 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.45112142 0.00005168 0.00001202 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.44630121 -0.00017227 -0.00011206 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.40383898 -0.00026431 -0.00024353 0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.40158936 0.00016257 0.00001899 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.39676916 0.00021282 0.00023851 0.00000005 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.38257339 -0.00033967 -0.00031432 0.00000011 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.38051681 -0.00067489 -0.00067431 0.00000046 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.33493426 0.00017319 0.00019521 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.33098475 -0.00046020 0.00000476 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.13463831 -0.00005582 -0.00002209 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.08699918 0.00092706 0.00043705 0.00000041 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.08510626 -0.00069752 -0.00027052 0.00000019 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.03746712 0.00421774 0.00090035 0.00000380 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.78720170 -0.00021830 -0.00019797 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.78238150 0.00092365 0.00085708 0.00000079 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.71829698 -0.00002120 -0.00003145 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.71659710 0.00000303 0.00000933 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.71347677 0.00040707 0.00041358 0.00000017 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.64769237 0.00000711 0.00000913 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.47071860 -0.00014146 -0.00014543 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.47036190 0.00012411 0.00012061 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.46554170 -0.00001879 0.00000093 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.42307946 -0.00018312 -0.00019212 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.42082984 -0.00019411 -0.00024955 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.41600964 0.00070280 0.00101461 0.00000071 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.40181387 -0.00000078 0.00001154 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.39975729 -0.00005885 -0.00006811 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.35417474 0.00007824 0.00008657 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.35022523 0.00009477 0.00010637 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.15387880 0.00001788 0.00001562 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.10623966 0.00055637 0.00032224 0.00000018 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.10434674 0.00034327 0.00020704 0.00000007 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.05670760 0.00017051 0.00004918 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.84995018 -0.00069458 -0.00057090 0.00000040 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.84512998 -0.00022311 -0.00021365 0.00000005 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.78104546 -0.00038482 -0.00037533 0.00000014 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.77934558 -0.00389366 -0.00347457 0.00001353 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.77622525 -0.00000560 0.00000919 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.71044085 -0.00138029 -0.00131048 0.00000181 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.53346708 -0.00019538 -0.00023932 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.53311038 -0.00002530 -0.00005080 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.52829018 -0.00010273 -0.00006519 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.48582794 -0.00003158 -0.00000883 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.48357832 -0.00011275 -0.00019628 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.47875812 -0.00019013 -0.00022467 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.46456235 -0.00002034 -0.00003153 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.46250577 -0.00025419 -0.00024894 0.00000006 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.41692322 0.00002673 0.00003971 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.41297371 0.00100006 0.00038548 0.00000039 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.21662728 0.00002092 0.00002110 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.16898814 0.00000540 -0.00000224 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.16709522 -0.00071398 -0.00057456 0.00000041 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.11945608 0.00034324 0.00021656 0.00000007 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.88793031 0.00079871 0.00064636 0.00000052 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.88311011 -0.00122386 -0.00102336 0.00000125 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.81902559 0.00017006 0.00017547 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.81732571 0.00113599 0.00095405 0.00000108 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.81420538 -0.00037626 -0.00033890 0.00000013 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.74842098 0.00014529 0.00013519 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.57144721 0.00019280 0.00018573 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.57109051 -0.00003341 0.00000282 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.56627031 -0.00001310 -0.00006860 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.52380807 0.00008411 0.00008255 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.52155845 0.00021391 0.00028758 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.51673825 -0.00157771 -0.00178673 0.00000282 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.50254248 0.00019953 0.00015761 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.50048590 -0.00067826 -0.00062776 0.00000043 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.45490335 -0.00008558 -0.00007543 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.45095384 -0.00013660 -0.00007690 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.25460741 -0.00005834 -0.00006926 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.20696827 -0.00082147 -0.00082286 0.00000068 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.20507535 -0.00025880 -0.00035836 0.00000009 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.15743621 0.00048763 0.00037327 0.00000018 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.89331747 -0.00137935 -0.00105794 0.00000146 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.88849727 0.00007786 -0.00000111 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.82441275 -0.00098557 -0.00081736 0.00000081 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.82271287 -0.00443308 -0.00383963 0.00001702 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.81959254 -0.00023070 -0.00018379 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.75380814 -0.00114476 -0.00105927 0.00000121 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.57683437 -0.00005857 -0.00005714 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.57647767 0.00010226 0.00006141 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.57165747 -0.00056068 -0.00043848 0.00000025 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.52919523 -0.00057132 -0.00049985 0.00000029 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.52694561 0.00000889 -0.00000897 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.52212541 -0.00042101 -0.00048495 0.00000020 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.50792964 0.00053455 0.00051993 0.00000028 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.50587306 0.00086281 0.00086592 0.00000075 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.46029051 -0.00027064 -0.00024499 0.00000007 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.45634100 -0.00004565 -0.00059690 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.25999457 0.00048186 0.00043687 0.00000021 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.21235543 0.00085239 0.00072100 0.00000061 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.21046251 0.00173215 0.00157469 0.00000273 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.16282337 0.00392034 0.00309392 0.00001213 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.91303253 -0.00167392 -0.00137427 0.00000230 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.90821233 -0.00083209 -0.00067034 0.00000056 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.84412781 -0.00136946 -0.00115335 0.00000158 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.84242793 0.00064801 0.00055052 0.00000036 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.83930760 -0.00036302 -0.00032791 0.00000012 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.77352320 0.00032830 0.00030381 0.00000010 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.59654943 -0.00049579 -0.00051967 0.00000026 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.59619273 -0.00038247 -0.00030821 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.59137252 -0.00000777 -0.00002546 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.54891029 0.00018469 0.00010984 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.54666067 -0.00025052 -0.00050213 0.00000013 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.54184047 -0.00085721 -0.00095620 0.00000082 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.52764470 0.00032722 0.00026292 0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.52558812 0.00018812 0.00019183 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.48000557 -0.00015060 -0.00018635 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.47605606 -0.00016643 0.00003845 -0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.27970962 -0.00004103 -0.00004021 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.23207049 -0.00074348 -0.00075101 0.00000056 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.23017757 -0.00378471 -0.00360660 0.00001365 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.18253843 -0.00280811 -0.00229499 0.00000644 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.94990221 0.00113502 0.00088882 0.00000101 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.94508200 -0.00253530 -0.00199056 0.00000505 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.88099748 0.00023661 0.00023112 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.87929760 0.00100775 0.00079888 0.00000081 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.87617728 -0.00094296 -0.00079175 0.00000075 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.81039287 0.00010260 0.00009041 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.63341910 0.00050705 0.00038688 0.00000020 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.63306240 -0.00009645 -0.00006355 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.62824220 -0.00007837 -0.00010896 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.58577997 0.00001063 -0.00007249 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.58353034 0.00051336 0.00066826 0.00000034 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.57871014 -0.00181629 -0.00212821 0.00000387 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.56451438 0.00025234 0.00019979 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.56245780 -0.00058398 -0.00051726 0.00000030 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.51687524 -0.00029532 -0.00035989 0.00000011 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.51292574 -0.00037232 -0.00036954 0.00000014 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.31657930 -0.00037537 -0.00033554 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.26894016 -0.00108988 -0.00121901 0.00000133 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.26704724 -0.00094501 -0.00101135 0.00000096 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.21940810 -0.00334170 -0.00299884 0.00001002 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.96714627 -0.00080242 -0.00062659 0.00000050 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.96232607 -0.00210755 -0.00163231 0.00000344 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.89824155 -0.00087113 -0.00069697 0.00000061 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.89654166 -0.00041784 -0.00036450 0.00000015 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.89342134 -0.00086808 -0.00071826 0.00000062 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.82763694 -0.00015649 -0.00013702 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.65066317 0.00001519 0.00003242 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.65030647 -0.00039082 -0.00029244 0.00000011 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.64548626 -0.00018768 -0.00016675 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.60302403 0.00032842 0.00046739 0.00000015 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.60077441 0.00008209 -0.00002166 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.59595420 -0.00152449 -0.00169708 0.00000259 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.58175844 0.00037339 0.00033520 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.57970186 -0.00009862 -0.00007543 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.53411931 -0.00022452 -0.00018783 0.00000004 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.53016980 -0.00020747 -0.00028856 0.00000006 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.33382336 0.00032554 0.00027487 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.28618423 -0.00085167 -0.00089658 0.00000076 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.28429130 -0.00048518 -0.00060022 0.00000029 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.23665217 0.00435947 0.00404749 0.00001764 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.14616441 -0.00015224 -0.00013274 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.14134420 -0.00003639 -0.00002487 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.07725968 0.00048100 0.00016781 0.00000008 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.07555980 0.00064327 0.00022939 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.07243948 0.00009031 0.00002927 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.00665508 0.00013508 0.00000472 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.007 0.17031870 -0.00010705 0.00005965 -0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.007 0.17067540 -0.00009490 0.00004347 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.17549560 -0.00000874 -0.00000117 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.21795783 -0.00082102 0.00079408 -0.00000065 VJTIM 2 Mu2.0011 In2.009 In1.007 0.22020745 0.00061416 -0.00059341 -0.00000036 VJTIM 2 Mu2.0012 In2.009 In1.007 0.22502766 0.00010441 -0.00010494 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.007 0.23922342 -0.00045888 0.00037437 -0.00000017 VJTIM 2 Mu2.0014 In2.009 In1.007 0.24128000 -0.00063680 0.00055400 -0.00000035 VJTIM 2 Mu2.0015 In2.009 In1.007 0.28686256 0.00002397 -0.00000245 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.007 0.29081206 -0.00007254 0.00005661 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.16196096 -0.00006214 -0.00006665 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.15714076 -0.00006431 -0.00002806 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.09305624 0.00055977 0.00023843 0.00000013 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.09135636 -0.00020260 -0.00010527 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.08823603 0.00009092 0.00003683 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.02245163 -0.00000038 -0.00000132 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.008 0.15452214 0.00003514 -0.00003304 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 0.15487884 -0.00011299 0.00007503 -0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.008 0.15969904 -0.00006533 0.00003796 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.20216128 0.00024250 -0.00016675 -0.00000004 VJTIM 2 Mu2.0011 In2.009 In1.008 0.20441090 0.00069024 -0.00061842 -0.00000043 VJTIM 2 Mu2.0012 In2.009 In1.008 0.20923110 0.00010635 -0.00009862 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.22342687 -0.00050729 0.00041113 -0.00000021 VJTIM 2 Mu2.0014 In2.009 In1.008 0.22548345 0.00025308 -0.00026439 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.27106600 0.00011770 -0.00009882 -0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.008 0.27501551 0.00010817 -0.00011810 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.73159769 0.00061371 0.00054411 0.00000033 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.72677749 0.00022410 0.00020236 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.66269297 -0.00132724 -0.00119319 0.00000158 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.66099309 -0.00141309 -0.00127473 0.00000180 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.65787277 -0.00027835 -0.00025244 0.00000007 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.59208836 -0.00016809 -0.00016459 0.00000003 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.41511459 -0.00018780 -0.00017689 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.41475789 -0.00016810 -0.00016659 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.40993769 0.00000341 0.00000371 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.36747546 0.00134762 0.00159018 0.00000214 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.36522583 -0.00123368 -0.00144363 0.00000178 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.36040563 -0.00019709 -0.00022967 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.34620987 0.00104180 0.00104571 0.00000109 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.34415328 0.00115038 0.00117582 0.00000135 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.29857073 -0.00014745 -0.00010622 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.29462122 0.00016910 0.00012915 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.09827479 -0.00016805 -0.00010167 0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.05063565 -0.00111162 -0.00031431 0.00000035 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.04874273 0.00101485 0.00027153 0.00000028 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.00110359 -0.00048594 -0.00000293 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.78479255 0.00017199 0.00014952 0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.77997235 0.00070336 0.00051575 0.00000036 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.71588783 -0.00149888 -0.00131914 0.00000198 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.71418795 0.00082564 0.00070444 0.00000058 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.71106763 -0.00018772 -0.00016439 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.64528322 0.00011666 0.00011388 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.46830945 -0.00010297 -0.00011786 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.46795275 0.00013427 0.00016424 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.46313255 -0.00051637 -0.00045671 0.00000024 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.42067032 -0.00055804 -0.00062400 0.00000035 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.41842069 -0.00111632 -0.00125221 0.00000140 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.41360049 -0.00030153 -0.00030494 0.00000009 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.39940473 0.00111768 0.00115096 0.00000129 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.39734814 -0.00095879 -0.00103382 0.00000099 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.35176559 -0.00030478 -0.00030273 0.00000009 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.34781608 -0.00027614 -0.00030119 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.15146965 -0.00009208 -0.00006819 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.10383051 0.00034400 0.00017168 0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.10193759 0.00097944 0.00050465 0.00000049 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.05429845 -0.00019358 -0.00005649 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.80403304 -0.00036775 -0.00029001 0.00000011 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.79921283 -0.00014489 -0.00013641 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.73512831 -0.00037978 -0.00028713 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.73342843 -0.00021919 -0.00015307 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.73030811 -0.00002558 -0.00001121 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.66452370 0.00008018 0.00010256 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.48754993 -0.00021738 -0.00017700 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.48719323 -0.00022758 -0.00019830 0.00000005 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48237303 -0.00008217 -0.00007996 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.43991080 -0.00068211 -0.00076281 0.00000052 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.43766117 0.00062510 0.00071059 0.00000044 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.43284097 0.00008432 0.00009198 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.41864521 0.00013246 0.00013234 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.41658863 0.00000835 0.00000458 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.37100607 -0.00009746 -0.00010496 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.36705657 0.00005674 0.00006618 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.17071013 0.00057277 0.00039347 0.00000023 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.12307099 0.00053276 0.00031733 0.00000017 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.12117807 -0.00050856 -0.00030519 0.00000016 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.07353893 0.00026516 0.00010033 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.86678152 0.00004747 0.00004574 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.86196131 0.00027420 0.00017908 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.79787679 -0.00014763 -0.00014110 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.79617691 0.00063928 0.00056459 0.00000036 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.79305659 0.00004216 0.00001260 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.72727218 -0.00013424 -0.00012283 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.55029841 -0.00011164 -0.00005374 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.54994171 0.00020300 0.00014125 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.54512151 -0.00016229 -0.00011473 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.50265928 -0.00003580 -0.00005459 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.50040965 -0.00007499 -0.00008851 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.49558945 -0.00001706 -0.00001920 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.48139369 0.00011511 0.00013656 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.47933711 -0.00013764 -0.00013067 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.43375455 -0.00002571 -0.00002801 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.42980505 -0.00006531 -0.00005374 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.23345861 -0.00000663 -0.00000063 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.18581947 0.00004813 0.00004213 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.18392655 0.00009788 0.00008124 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.13628741 -0.00001418 -0.00000911 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.90476165 0.00029212 0.00013628 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.89994144 -0.00009177 -0.00004692 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.83585692 0.00104109 0.00079686 0.00000083 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.83415704 0.00157076 0.00122657 0.00000193 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.83103672 0.00011730 0.00008295 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.76525231 0.00024339 0.00021247 0.00000005 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.58827854 0.00014357 0.00024221 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.58792184 -0.00003797 0.00001509 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.58310164 0.00026094 0.00024911 0.00000007 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.54063941 0.00022980 0.00019759 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.53838978 0.00015576 0.00020251 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.53356958 0.00009948 0.00010283 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.51937382 -0.00073497 -0.00069852 0.00000051 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51731724 -0.00119653 -0.00119825 0.00000143 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.47173468 0.00016419 0.00014891 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.46778518 -0.00020389 -0.00018721 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.27143874 -0.00043401 -0.00038039 0.00000017 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.22379960 -0.00018918 -0.00014678 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.22190668 -0.00014321 -0.00013951 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.17426754 -0.00009967 -0.00007705 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.91014881 0.00006818 0.00004814 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.90532860 0.00165491 0.00112518 0.00000186 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.84124408 0.00194321 0.00155275 0.00000302 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.83954420 -0.00077154 -0.00059845 0.00000046 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.83642388 0.00043244 0.00033655 0.00000015 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.77063947 -0.00006455 -0.00005946 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.59366570 -0.00069516 -0.00069182 0.00000048 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.59330900 0.00090907 0.00093099 0.00000085 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.58848880 -0.00106537 -0.00092022 0.00000098 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.54602657 -0.00091941 -0.00100278 0.00000092 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.54377694 -0.00095971 -0.00103822 0.00000100 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.53895674 -0.00038495 -0.00036155 0.00000014 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.52476098 -0.00147077 -0.00149794 0.00000220 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.52270440 0.00093992 0.00099542 0.00000094 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.47712184 0.00024114 0.00024484 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.47317234 0.00012402 0.00013377 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.27682590 -0.00025865 -0.00024219 0.00000006 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.22918676 0.00081503 0.00074277 0.00000061 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.22729384 0.00095378 0.00087852 0.00000084 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.17965470 -0.00011382 -0.00009500 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.92986387 0.00024875 0.00018307 0.00000005 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.92504366 -0.00026086 -0.00014958 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.86095914 0.00047250 0.00035948 0.00000017 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.85925926 -0.00002422 -0.00003649 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.85613894 0.00004353 0.00003209 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.79035453 0.00008322 0.00007034 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.61338076 0.00031147 0.00026724 0.00000008 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.61302406 -0.00018575 -0.00010579 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.60820386 0.00026903 0.00023758 0.00000006 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.56574163 0.00017105 0.00018168 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.56349200 0.00033106 0.00036074 0.00000012 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.55867180 0.00013496 0.00012731 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.54447604 -0.00038593 -0.00038766 0.00000015 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.54241945 -0.00007103 -0.00006050 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.49683690 0.00008927 0.00008250 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.49288740 0.00002518 0.00002740 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.29654096 0.00005661 0.00007208 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.24890182 -0.00007606 -0.00005897 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.24700890 -0.00024846 -0.00023576 0.00000006 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.19936976 0.00006890 0.00005841 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.96673354 0.00062181 0.00034515 0.00000021 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.96191333 0.00038776 0.00028572 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.89782881 0.00162261 0.00121377 0.00000197 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.89612893 0.00175733 0.00132590 0.00000233 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.89300861 0.00018508 0.00012979 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.82722421 0.00028147 0.00023667 0.00000007 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.65025043 0.00055810 0.00046020 0.00000026 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.64989374 0.00039259 0.00039997 0.00000016 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.64507353 0.00013627 0.00014942 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.60261130 0.00072757 0.00074984 0.00000055 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.60036168 -0.00101689 -0.00104961 0.00000107 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.59554147 -0.00013106 -0.00013134 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.58134571 -0.00108736 -0.00105409 0.00000115 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.57928913 -0.00128775 -0.00124527 0.00000160 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.53370657 0.00029852 0.00028812 0.00000009 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.52975707 -0.00029874 -0.00029261 0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.33341063 -0.00113680 -0.00106490 0.00000121 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.28577150 -0.00034442 -0.00034808 0.00000012 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.28387857 0.00067762 0.00071489 0.00000048 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.23623944 -0.00021847 -0.00020675 0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.98397760 0.00053883 0.00033938 0.00000018 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.97915740 0.00047031 0.00033749 0.00000016 VJTIM 2 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Mu1.0003 Se1.024 In1.015 In1.012 0.26253992 0.00069156 -0.00087740 -0.00000061 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.012 0.21866371 0.00025166 -0.00027539 -0.00000007 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.012 0.22348391 -0.00011960 0.00013295 -0.00000002 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.012 0.28926831 0.00004392 -0.00003703 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.012 0.22958738 -0.00110780 0.00133104 -0.00000147 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.012 0.23440758 0.00015089 -0.00018311 -0.00000003 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.012 0.25096516 -0.00017741 0.00022228 -0.00000004 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.012 0.25578537 0.00009535 -0.00011430 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.012 0.26148994 0.00001029 -0.00010278 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.012 0.26631015 -0.00004879 0.00008955 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.012 0.28773562 0.00005451 -0.00008874 0.00000000 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.012 0.29255582 0.00027369 -0.00036603 -0.00000010 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.013 0.15395518 -0.00006684 0.00007639 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.013 0.15877538 0.00003956 -0.00004861 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.013 0.22455979 0.00048156 -0.00056052 -0.00000027 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.013 0.18068358 0.00021113 -0.00020766 -0.00000004 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.013 0.18550378 -0.00022261 0.00022703 -0.00000005 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.013 0.25128818 0.00029779 -0.00033356 -0.00000010 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.013 0.19160725 0.00034517 -0.00034367 -0.00000012 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.013 0.19642745 0.00011997 -0.00012190 -0.00000001 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.013 0.26221186 0.00016554 -0.00020801 -0.00000003 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.013 0.21298503 -0.00008982 0.00012748 -0.00000001 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.013 0.21780524 0.00004053 -0.00006370 0.00000000 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.013 0.28358964 -0.00018269 0.00017867 -0.00000003 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.013 0.22350982 0.00001822 -0.00004796 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.013 0.22833002 -0.00003335 0.00002294 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.013 0.29411442 -0.00014908 0.00017271 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.013 0.24975549 -0.00001685 0.00000424 0.00000000 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.013 0.25457569 -0.00003937 0.00005403 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.013 0.26437562 0.00015712 -0.00015215 -0.00000002 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.013 0.26919582 -0.00022114 0.00025647 -0.00000006 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.013 0.27558325 0.00045066 -0.00063183 -0.00000028 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.013 0.28040346 0.00009573 -0.00015544 -0.00000001 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.013 0.29782577 0.00011266 -0.00007621 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.014 0.14856802 0.00037073 -0.00031983 -0.00000012 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.014 0.15338822 0.00000049 -0.00000907 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.014 0.21917263 0.00014491 -0.00016739 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.014 0.17529642 0.00006084 -0.00007039 0.00000000 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.014 0.18011662 -0.00036994 0.00037207 -0.00000014 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.014 0.24590102 0.00013692 -0.00014546 -0.00000002 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.014 0.18622009 0.00046206 -0.00047139 -0.00000022 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.014 0.19104029 -0.00009915 0.00010693 -0.00000001 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.014 0.25682470 -0.00041593 0.00041102 -0.00000017 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.014 0.20759787 -0.00060360 0.00068818 -0.00000042 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.014 0.21241808 0.00005539 -0.00005452 0.00000000 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.014 0.27820248 -0.00019232 0.00026005 -0.00000005 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.014 0.21812265 -0.00008270 0.00006169 -0.00000001 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.014 0.22294286 0.00040279 -0.00045444 -0.00000018 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.014 0.28872726 -0.00021086 0.00036136 -0.00000008 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.014 0.24436833 -0.00027780 0.00033149 -0.00000009 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.014 0.24918853 0.00015240 -0.00017555 -0.00000003 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.014 0.25898846 0.00057732 -0.00073302 -0.00000042 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.014 0.26380866 -0.00048432 0.00059060 -0.00000029 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.014 0.27019609 -0.00038893 0.00062420 -0.00000024 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.014 0.27501630 0.00093986 -0.00123104 -0.00000116 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.014 0.29243861 0.00036709 -0.00049891 -0.00000018 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.014 0.29725882 -0.00000213 0.00001788 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.015 0.12885296 0.00006957 -0.00004895 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.015 0.13367316 0.00002512 -0.00002855 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.015 0.19945757 0.00004951 -0.00005325 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.015 0.15558136 0.00055709 -0.00049585 -0.00000028 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.015 0.16040156 -0.00002611 0.00002112 0.00000000 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.015 0.22618597 0.00021672 -0.00026281 -0.00000006 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.015 0.16650503 -0.00064283 0.00056864 -0.00000037 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.015 0.17132523 0.00001724 -0.00000520 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.015 0.23710964 -0.00035897 0.00046617 -0.00000017 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.015 0.18788282 -0.00027385 0.00029704 -0.00000008 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.015 0.19270302 0.00009723 -0.00011155 -0.00000001 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.015 0.25848742 -0.00013083 0.00014631 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.015 0.19840760 -0.00061268 0.00071503 -0.00000044 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.015 0.20322780 0.00002030 -0.00003538 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.015 0.26901220 -0.00022007 0.00020926 -0.00000005 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.015 0.22465327 -0.00027512 0.00032519 -0.00000009 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.015 0.22947347 -0.00002775 0.00003835 0.00000000 VJAIP 1 Mu1.0003 Se1.029 In1.015 In1.015 0.29525787 -0.00004931 0.00005487 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.015 0.23927340 0.00086304 -0.00100765 -0.00000087 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.015 0.24409360 -0.00004156 0.00003846 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.015 0.25048103 -0.00160457 0.00204871 -0.00000329 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.015 0.25530124 0.00016489 -0.00023221 -0.00000004 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.015 0.27272355 0.00016890 -0.00035061 -0.00000006 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.015 0.27754376 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Mu1.0001 Se1.027 In1.016 In1.010 0.29608445 -0.00015181 0.00022694 -0.00000003 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.011 0.21781412 0.00061179 -0.00067919 -0.00000042 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.011 0.22263432 0.00146447 -0.00165981 -0.00000243 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.011 0.28841872 -0.00009204 0.00012452 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.011 0.24454251 0.00008570 -0.00008861 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.011 0.24936272 0.00008138 -0.00004929 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.011 0.25546619 0.00000328 -0.00002076 0.00000000 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.011 0.26028639 0.00000747 0.00000399 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.011 0.27684397 -0.00021178 0.00026367 -0.00000006 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.011 0.28166418 -0.00044337 0.00054894 -0.00000024 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.011 0.28736875 0.00006361 -0.00005942 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.011 0.29218896 0.00013319 -0.00016587 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.012 0.15506564 0.00026141 -0.00024166 -0.00000006 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.012 0.15988584 -0.00004172 0.00002976 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.012 0.22567024 -0.00108610 0.00133015 -0.00000144 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.012 0.18179403 0.00002228 -0.00002183 0.00000000 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.012 0.18661424 -0.00006888 0.00007161 0.00000000 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.012 0.25239864 0.00035649 -0.00045754 -0.00000016 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.012 0.19271771 0.00052561 -0.00056193 -0.00000030 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.012 0.19753791 0.00064248 -0.00072263 -0.00000046 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.012 0.26332231 -0.00055187 0.00070541 -0.00000039 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.012 0.21409549 -0.00017843 0.00019913 -0.00000004 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.012 0.21891570 0.00004410 -0.00006069 0.00000000 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.012 0.28470010 0.00008849 0.00008445 0.00000001 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.012 0.22462027 -0.00004120 0.00007619 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.012 0.22944048 -0.00016987 0.00028200 -0.00000005 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.012 0.29522488 -0.00040390 0.00050336 -0.00000020 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.012 0.25086594 -0.00023058 0.00028209 -0.00000007 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.012 0.25568615 -0.00000304 0.00001291 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.012 0.26548607 0.00025576 -0.00029969 -0.00000008 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.012 0.27030628 -0.00012520 0.00016488 -0.00000002 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.012 0.27669371 0.00022405 -0.00036975 -0.00000008 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.012 0.28151391 0.00008469 -0.00022420 -0.00000002 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.012 0.29893623 0.00007696 -0.00010220 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.013 0.11708551 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Mu1.0001 Se1.028 In1.016 In1.013 0.18664014 -0.00010512 0.00011095 -0.00000001 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.013 0.19146035 -0.00014910 0.00015921 -0.00000002 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.013 0.25724475 -0.00081177 0.00090369 -0.00000073 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.013 0.21288581 0.00009596 -0.00009108 -0.00000001 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.013 0.21770602 0.00016427 -0.00016276 -0.00000003 VJAIP 1 Mu1.0003 Se1.029 In1.016 In1.013 0.28349042 0.00031740 -0.00038647 -0.00000012 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.013 0.22750595 -0.00030150 0.00031121 -0.00000009 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.013 0.23232615 -0.00042257 0.00040445 -0.00000017 VJAIP 1 Mu1.0003 Se1.030 In1.016 In1.013 0.29811055 -0.00074048 0.00090415 -0.00000067 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.013 0.23871358 -0.00027759 0.00035815 -0.00000010 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.013 0.24353378 -0.00031372 0.00041389 -0.00000013 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.013 0.26095610 0.00013550 -0.00021999 -0.00000003 VJAIP 1 Mu1.0002 Se1.032 In1.016 In1.013 0.26577631 0.00024457 -0.00035202 -0.00000009 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.013 0.27358486 0.00047228 -0.00068827 -0.00000033 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.013 0.27840507 0.00093489 -0.00137596 -0.00000129 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.013 0.28474308 0.00001984 -0.00001922 0.00000000 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.013 0.28956329 0.00023884 -0.00031126 -0.00000007 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.013 0.28953503 -0.00034036 0.00050953 -0.00000017 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.013 0.29435523 -0.00049970 0.00082137 -0.00000041 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.013 0.29994726 -0.00011760 0.00015279 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.014 0.11169835 0.00015879 -0.00010532 -0.00000002 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.014 0.11651855 0.00000791 -0.00001413 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.014 0.18230295 0.00113442 -0.00105357 -0.00000120 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.014 0.13842674 0.00012427 -0.00009544 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.014 0.14324695 0.00002220 -0.00001664 0.00000000 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.014 0.20903135 0.00057516 -0.00064051 -0.00000037 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.014 0.14935042 -0.00066523 0.00058919 -0.00000039 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.014 0.15417062 -0.00137726 0.00125059 -0.00000172 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.014 0.21995502 -0.00093743 0.00105636 -0.00000099 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.014 0.17072820 -0.00031351 0.00032303 -0.00000010 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.014 0.17554841 -0.00005777 0.00003449 0.00000000 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.014 0.24133281 -0.00178928 0.00214360 -0.00000384 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.014 0.18125298 0.00038160 -0.00036808 -0.00000014 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.014 0.18607319 0.00068545 -0.00065878 -0.00000045 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.014 0.25185759 0.00109987 -0.00125524 -0.00000138 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.014 0.20749865 -0.00008054 0.00007860 -0.00000001 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.014 0.21231886 0.00005969 -0.00006145 0.00000000 VJAIP 1 Mu1.0003 Se1.029 In1.016 In1.014 0.27810326 -0.00080945 0.00094218 -0.00000076 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.014 0.22211878 0.00033625 -0.00036252 -0.00000012 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.014 0.22693899 -0.00001334 0.00002212 0.00000000 VJAIP 1 Mu1.0003 Se1.030 In1.016 In1.014 0.29272339 0.00197146 -0.00239961 -0.00000473 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.014 0.23332642 0.00026403 -0.00037386 -0.00000010 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.014 0.23814662 0.00040165 -0.00058582 -0.00000024 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.014 0.25556894 -0.00017236 0.00021514 -0.00000004 VJAIP 1 Mu1.0002 Se1.032 In1.016 In1.014 0.26038915 -0.00048703 0.00057518 -0.00000028 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.014 0.26819770 -0.00038064 0.00054584 -0.00000021 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.014 0.27301791 0.00019341 -0.00029058 -0.00000006 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.014 0.27935592 -0.00086613 0.00113106 -0.00000098 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.014 0.28417613 -0.00199293 0.00259839 -0.00000518 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.014 0.28414787 0.00098896 -0.00131434 -0.00000130 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.014 0.28896807 0.00071859 -0.00090544 -0.00000065 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.014 0.29456010 0.00014006 -0.00018543 -0.00000003 VJAIP 1 Mu1.0002 Se1.036 In1.016 In1.014 0.29938031 -0.00004139 0.00006663 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.015 0.09198329 0.00021719 -0.00010756 -0.00000002 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.015 0.09680349 -0.00004142 0.00001418 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.015 0.16258789 0.00037868 -0.00036951 -0.00000014 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.015 0.11871169 0.00010816 -0.00008591 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.015 0.12353189 -0.00018739 0.00013665 -0.00000003 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.015 0.18931629 0.00020496 -0.00018178 -0.00000004 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.015 0.12963536 0.00059443 -0.00045642 -0.00000027 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.015 0.13445556 0.00022632 -0.00016794 -0.00000004 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.015 0.20023996 0.00010546 -0.00011393 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.015 0.15101314 -0.00035891 0.00036069 -0.00000013 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.015 0.15583335 0.00025733 -0.00026602 -0.00000007 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.015 0.22161775 -0.00025502 0.00023022 -0.00000006 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.015 0.16153792 -0.00008283 0.00005778 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.015 0.16635813 -0.00003993 0.00000387 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.015 0.23214253 -0.00018724 0.00018997 -0.00000004 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.015 0.18778359 -0.00020546 0.00018625 -0.00000004 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.015 0.19260380 0.00010912 -0.00011186 -0.00000001 VJAIP 1 Mu1.0003 Se1.029 In1.016 In1.015 0.25838820 -0.00040426 0.00048565 -0.00000020 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.015 0.20240373 0.00027501 -0.00026833 -0.00000007 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.015 0.20722393 -0.00038479 0.00040421 -0.00000016 VJAIP 1 Mu1.0003 Se1.030 In1.016 In1.015 0.27300833 0.00056641 -0.00066637 -0.00000038 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.015 0.21361136 0.00060978 -0.00074837 -0.00000046 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.015 0.21843156 0.00040822 -0.00053313 -0.00000022 VJAIP 1 Mu1.0003 Se1.031 In1.016 In1.015 0.28421597 -0.00049618 0.00057678 -0.00000029 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.015 0.23585388 0.00009792 -0.00000651 0.00000000 VJAIP 1 Mu1.0002 Se1.032 In1.016 In1.015 0.24067409 -0.00018822 0.00032335 -0.00000006 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.015 0.24848265 -0.00048791 0.00070856 -0.00000035 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.015 0.25330285 0.00034784 -0.00052172 -0.00000018 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.015 0.25964086 0.00125082 -0.00153528 -0.00000192 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.015 0.26446107 0.00065523 -0.00083672 -0.00000055 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.015 0.26443281 0.00017081 -0.00025326 -0.00000004 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.015 0.26925302 -0.00053615 0.00076055 -0.00000041 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.015 0.27484504 0.00046096 -0.00060288 -0.00000028 VJAIP 1 Mu1.0002 Se1.036 In1.016 In1.015 0.27966525 0.00011433 -0.00016074 -0.00000002 VJAIP 1 Mu1.0001 Se1.037 In1.016 In1.015 0.28785922 -0.00026419 0.00035600 -0.00000009 VJAIP 1 Mu1.0002 Se1.037 In1.016 In1.015 0.29267942 0.00051666 -0.00071128 -0.00000037 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.016 0.05511361 -0.00017370 0.00005295 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.016 0.05993382 -0.00031403 0.00009995 -0.00000003 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.016 0.12571822 -0.00018296 0.00013334 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.016 0.08184201 -0.00016136 0.00008509 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.016 0.08666222 -0.00027159 0.00014615 -0.00000004 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.016 0.15244662 -0.00018478 0.00015492 -0.00000003 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.016 0.09276568 -0.00003438 0.00001467 0.00000000 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.016 0.09758589 -0.00004399 0.00001640 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.016 0.16337029 0.00063238 -0.00056549 -0.00000036 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.016 0.11414347 0.00035121 -0.00027750 -0.00000010 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.016 0.11896367 0.00082577 -0.00067096 -0.00000055 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.016 0.18474808 0.00028503 -0.00028225 -0.00000008 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.016 0.12466825 -0.00013894 0.00010684 -0.00000001 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.016 0.12948845 -0.00022563 0.00017816 -0.00000004 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.016 0.19527286 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Mu1.0003 Se1.032 In1.016 In1.016 0.26958882 0.00045454 -0.00051628 -0.00000023 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.016 0.21161297 0.00043099 -0.00058748 -0.00000025 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.016 0.21643318 0.00096652 -0.00134093 -0.00000130 VJAIP 1 Mu1.0003 Se1.033 In1.016 In1.016 0.28221758 0.00028523 -0.00037124 -0.00000011 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.016 0.22277119 -0.00018892 0.00021429 -0.00000004 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.016 0.22759139 -0.00029036 0.00033121 -0.00000010 VJAIP 1 Mu1.0003 Se1.034 In1.016 In1.016 0.29337580 0.00090505 -0.00110025 -0.00000100 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.016 0.22756314 -0.00042799 0.00055801 -0.00000024 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.016 0.23238334 -0.00090916 0.00123237 -0.00000112 VJAIP 1 Mu1.0003 Se1.035 In1.016 In1.016 0.29816774 -0.00061988 0.00080968 -0.00000050 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.016 0.23797537 0.00000558 -0.00000522 0.00000000 VJAIP 1 Mu1.0002 Se1.036 In1.016 In1.016 0.24279557 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Mu1.0001 Se1.024 In1.017 In1.010 0.21981053 0.00004063 -0.00003074 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In1.017 In1.010 0.22463074 -0.00005252 0.00006101 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.017 In1.010 0.29041514 -0.00015236 0.00013047 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.010 0.24653893 0.00007345 -0.00008767 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.017 In1.010 0.25135914 -0.00011530 0.00014326 -0.00000002 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.010 0.25746260 -0.00006549 0.00005969 0.00000000 VJAIP 1 Mu1.0002 Se1.026 In1.017 In1.010 0.26228281 -0.00004630 0.00010172 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.010 0.27884039 -0.00013398 0.00017183 -0.00000002 VJAIP 1 Mu1.0002 Se1.027 In1.017 In1.010 0.28366059 0.00010159 -0.00011572 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.010 0.28936517 -0.00012912 0.00018595 -0.00000002 VJAIP 1 Mu1.0002 Se1.028 In1.017 In1.010 0.29418537 0.00011806 -0.00020697 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.011 0.20057005 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Mu1.0001 Se1.029 In1.017 In1.011 0.29637036 0.00020799 -0.00024959 -0.00000005 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.012 0.13782157 0.00018323 -0.00015100 -0.00000003 VJAIP 1 Mu1.0002 Se1.024 In1.017 In1.012 0.14264178 -0.00013268 0.00010670 -0.00000001 VJAIP 1 Mu1.0003 Se1.024 In1.017 In1.012 0.20842618 -0.00029771 0.00039769 -0.00000012 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.012 0.16454997 0.00013326 -0.00013008 -0.00000002 VJAIP 1 Mu1.0002 Se1.025 In1.017 In1.012 0.16937017 -0.00011651 0.00011484 -0.00000001 VJAIP 1 Mu1.0003 Se1.025 In1.017 In1.012 0.23515458 0.00031548 -0.00039205 -0.00000012 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.012 0.17547364 -0.00036920 0.00037494 -0.00000014 VJAIP 1 Mu1.0002 Se1.026 In1.017 In1.012 0.18029384 0.00056532 -0.00059007 -0.00000033 VJAIP 1 Mu1.0003 Se1.026 In1.017 In1.012 0.24607825 -0.00005031 0.00007935 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.012 0.19685143 -0.00024984 0.00027374 -0.00000007 VJAIP 1 Mu1.0002 Se1.027 In1.017 In1.012 0.20167163 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In2.005 In1.017 0.25701641 -0.00018194 0.00023015 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.21748266 0.00011556 -0.00014165 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.017 0.22230287 -0.00018758 0.00026764 -0.00000005 VJAIP 1 Mu1.0003 Se2.015 In2.005 In1.017 0.28808727 0.00008564 -0.00009785 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.005 In1.017 0.26691362 -0.00017507 0.00028521 -0.00000005 VJAIP 1 Mu1.0002 Se2.016 In2.005 In1.017 0.27173382 0.00012029 -0.00026871 -0.00000003 VJAIP 1 Mu1.0001 Se2.017 In2.005 In1.017 0.29292045 0.00014710 -0.00019473 -0.00000003 VJAIP 1 Mu1.0002 Se2.017 In2.005 In1.017 0.29774066 -0.00000818 -0.00004282 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.012 0.24684260 0.00050199 -0.00059399 -0.00000030 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.012 0.25166280 -0.00035420 0.00043491 -0.00000015 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.012 0.27791346 0.00024685 -0.00028335 -0.00000007 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.012 0.28273366 -0.00001904 0.00002437 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.013 0.20886247 -0.00029179 0.00034082 -0.00000010 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.013 0.21368267 -0.00039456 0.00043876 -0.00000017 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.013 0.27946708 0.00041360 -0.00048561 -0.00000020 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.013 0.23993333 -0.00016393 0.00019210 -0.00000003 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.013 0.24475353 -0.00021574 0.00022246 -0.00000005 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.013 0.28936428 -0.00022386 0.00034666 -0.00000008 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.013 0.29418449 -0.00040368 0.00059961 -0.00000024 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.20347531 0.00033057 -0.00037395 -0.00000012 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.014 0.20829551 -0.00142768 0.00159515 -0.00000228 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.014 0.27407992 0.00150590 -0.00181521 -0.00000273 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.23454617 0.00008351 -0.00010185 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.014 0.23936637 -0.00109120 0.00130295 -0.00000142 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.014 0.28397712 0.00016288 -0.00026982 -0.00000004 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.014 0.28879733 -0.00029092 0.00041389 -0.00000012 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.18376025 0.00117433 -0.00119007 -0.00000140 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.015 0.18858046 -0.00061135 0.00063507 -0.00000039 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.015 0.25436486 0.00053094 -0.00062513 -0.00000033 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.21483111 0.00079555 -0.00085954 -0.00000068 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.015 0.21965131 0.00026893 -0.00032875 -0.00000009 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.015 0.28543571 -0.00004085 0.00003698 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.015 0.26426206 0.00041001 -0.00062637 -0.00000026 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.015 0.26908227 0.00056448 -0.00064714 -0.00000037 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.015 0.29026890 0.00038347 -0.00046146 -0.00000018 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.015 0.29508910 -0.00019309 0.00025483 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.14689058 -0.00029708 0.00025579 -0.00000008 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.15171078 -0.00111860 0.00099527 -0.00000111 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.21749518 0.00075133 -0.00081813 -0.00000061 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.17796143 -0.00022614 0.00021188 -0.00000005 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.016 0.18278164 -0.00090395 0.00088607 -0.00000080 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.24856604 0.00090150 -0.00102544 -0.00000092 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.22739239 -0.00031454 0.00043647 -0.00000014 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.016 0.23221259 -0.00085725 0.00115032 -0.00000099 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.016 0.29799700 0.00013113 -0.00017058 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.016 0.25339923 0.00002926 -0.00005594 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.016 0.25821943 -0.00017650 0.00020958 -0.00000004 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.016 0.28025979 0.00034231 -0.00045448 -0.00000016 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.016 0.28508000 0.00144419 -0.00189036 -0.00000273 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.016 0.28779270 -0.00007470 0.00010323 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.016 0.29261291 -0.00004494 0.00006599 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.016 0.29510453 -0.00009687 0.00009549 -0.00000001 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.016 0.29992474 -0.00021455 0.00025897 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.12964651 0.00058912 -0.00046680 -0.00000027 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.13446672 -0.00121255 0.00099211 -0.00000120 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.20025112 0.00086974 -0.00091985 -0.00000080 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.16071737 0.00031334 -0.00028140 -0.00000009 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.017 0.16553757 -0.00066941 0.00062561 -0.00000042 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.017 0.23132198 0.00069396 -0.00077321 -0.00000054 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.21014832 0.00008561 -0.00013660 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.017 0.21496853 -0.00017503 0.00031485 -0.00000006 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.017 0.28075293 -0.00014479 0.00013091 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.017 0.23615516 0.00025280 -0.00029766 -0.00000008 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.017 0.24097536 -0.00030470 0.00036387 -0.00000011 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.017 0.26301573 -0.00077001 0.00098711 -0.00000076 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.017 0.26783593 0.00169488 -0.00217721 -0.00000369 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.27054864 -0.00017133 0.00022744 -0.00000004 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.27536884 0.00046676 -0.00059405 -0.00000028 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.27786047 0.00007218 -0.00008118 -0.00000001 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.28268067 0.00011823 -0.00017661 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.29641110 -0.00006677 0.00007938 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.23366262 -0.00038676 0.00044956 -0.00000017 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.23848282 0.00024253 -0.00029185 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.26473348 0.00004133 -0.00005580 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.26955368 0.00003005 -0.00004045 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.19568249 0.00008830 -0.00009298 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.013 0.20050270 0.00022214 -0.00022555 -0.00000005 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.013 0.26628710 0.00037923 -0.00044927 -0.00000017 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.013 0.22675335 -0.00018617 0.00022287 -0.00000004 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.013 0.23157355 -0.00003814 0.00006092 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.013 0.29735795 -0.00046552 0.00058877 -0.00000027 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.013 0.27618430 -0.00037835 0.00050055 -0.00000019 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.013 0.28100451 -0.00037163 0.00048169 -0.00000018 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.19029533 -0.00075342 0.00079416 -0.00000060 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.014 0.19511553 0.00011506 -0.00011988 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.014 0.26089994 -0.00113266 0.00128378 -0.00000145 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.22136619 -0.00009300 0.00007741 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.014 0.22618639 0.00057427 -0.00067079 -0.00000039 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.014 0.29197079 0.00053021 -0.00075504 -0.00000040 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.014 0.27079714 0.00048096 -0.00063760 -0.00000031 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.014 0.27561735 0.00073743 -0.00092066 -0.00000068 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.014 0.29680398 -0.00051294 0.00070746 -0.00000036 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.17058027 -0.00065402 0.00060482 -0.00000040 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.015 0.17540048 0.00036677 -0.00036134 -0.00000013 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.015 0.24118488 -0.00039436 0.00050586 -0.00000020 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.20165113 0.00010050 -0.00016335 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.015 0.20647133 -0.00015494 0.00019230 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.015 0.27225573 0.00001162 0.00002255 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.015 0.25108208 0.00040155 -0.00054896 -0.00000022 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.015 0.25590229 -0.00051560 0.00064546 -0.00000033 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.015 0.27708892 -0.00062371 0.00084998 -0.00000053 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.015 0.28190912 0.00032984 -0.00046234 -0.00000015 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.13371060 0.00004200 -0.00002292 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.016 0.13853080 0.00047777 -0.00037747 -0.00000018 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.016 0.20431521 0.00025499 -0.00026179 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.16478145 -0.00040977 0.00040669 -0.00000017 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.016 0.16960166 0.00019307 -0.00013505 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.016 0.23538606 -0.00045543 0.00052257 -0.00000024 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.016 0.21421241 -0.00044927 0.00053330 -0.00000024 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.016 0.21903261 -0.00025948 0.00034201 -0.00000009 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.016 0.28481702 -0.00087442 0.00104313 -0.00000091 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.016 0.24021925 0.00026539 -0.00035276 -0.00000009 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.016 0.24503945 0.00058398 -0.00081131 -0.00000047 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.016 0.26707981 -0.00012408 0.00015401 -0.00000002 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.016 0.27190002 -0.00079451 0.00097765 -0.00000078 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.016 0.27461272 -0.00007100 0.00007953 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.016 0.27943293 0.00006382 -0.00008169 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.016 0.28192455 -0.00005101 0.00008225 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.016 0.28674476 -0.00000108 0.00000323 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.11646653 -0.00038617 0.00027382 -0.00000011 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.017 0.12128674 0.00044672 -0.00032311 -0.00000014 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.017 0.18707114 -0.00022113 0.00022645 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.14753739 -0.00027947 0.00022700 -0.00000006 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.017 0.15235759 0.00018572 -0.00012607 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.017 0.21814200 -0.00016171 0.00016601 -0.00000003 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.19696834 0.00010225 -0.00013370 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.017 0.20178855 -0.00033004 0.00040765 -0.00000013 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.017 0.26757295 -0.00023408 0.00026528 -0.00000006 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.017 0.22297518 -0.00026787 0.00033554 -0.00000009 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.017 0.22779539 0.00049945 -0.00066439 -0.00000033 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.017 0.29357979 -0.00018950 0.00025344 -0.00000005 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.017 0.24983575 0.00052100 -0.00063747 -0.00000033 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.017 0.25465595 -0.00072559 0.00088880 -0.00000064 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.017 0.25736866 0.00055360 -0.00068634 -0.00000038 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.017 0.26218886 -0.00027381 0.00034099 -0.00000009 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.017 0.26468049 0.00031499 -0.00040353 -0.00000013 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.017 0.26950069 -0.00025858 0.00033905 -0.00000009 VJAIP 1 Mu1.0001 Se2.021 In2.007 In1.017 0.28861247 -0.00016240 0.00021713 -0.00000004 VJAIP 1 Mu1.0002 Se2.021 In2.007 In1.017 0.29343267 0.00008086 -0.00012171 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.010 0.27539977 0.00017350 -0.00020800 -0.00000004 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.010 0.28021997 0.00004503 -0.00005671 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.011 0.25615929 0.00007254 -0.00009151 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.011 0.26097949 0.00007938 -0.00008107 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.011 0.28723014 -0.00002510 0.00002602 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.011 0.29205035 -0.00018918 0.00024421 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.19341081 0.00008497 -0.00008489 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.012 0.19823101 -0.00005443 0.00005885 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.012 0.26401541 -0.00024251 0.00028320 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.22448166 -0.00011745 0.00012669 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.012 0.22930187 0.00002248 -0.00002751 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.012 0.29508627 0.00034701 -0.00043778 -0.00000015 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.012 0.27391262 -0.00006413 0.00009484 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.012 0.27873282 -0.00006972 0.00009037 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.012 0.29991945 0.00003328 -0.00005110 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.15543068 -0.00004866 0.00004508 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.013 0.16025088 -0.00016060 0.00014591 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.013 0.22603528 -0.00027166 0.00029878 -0.00000008 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.18650153 0.00016698 -0.00017685 -0.00000003 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.013 0.19132174 0.00020334 -0.00024426 -0.00000005 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.013 0.25710614 0.00011666 -0.00013764 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.013 0.23593249 0.00015359 -0.00020123 -0.00000003 VJAIP 1 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Mu1.0003 Se2.014 In2.008 In1.015 0.20093306 0.00006357 -0.00007402 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.16139931 -0.00029562 0.00027810 -0.00000008 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.015 0.16621952 0.00012377 -0.00012581 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.015 0.23200392 -0.00006446 0.00008372 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.21083027 -0.00017119 0.00022957 -0.00000004 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.015 0.21565047 0.00010863 -0.00014948 -0.00000002 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.015 0.28143488 0.00003923 -0.00005691 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.015 0.23683710 0.00017493 -0.00027721 -0.00000005 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.015 0.24165731 -0.00003831 0.00005309 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.015 0.26369767 -0.00002031 -0.00001152 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.015 0.26851788 0.00012782 -0.00015724 -0.00000002 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.015 0.27123058 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Mu1.0003 Se2.016 In2.008 In1.016 0.24456520 0.00047148 -0.00053136 -0.00000025 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.19996743 -0.00003321 0.00006758 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.016 0.20478764 0.00001365 0.00002932 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.016 0.27057204 -0.00006334 0.00009300 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.016 0.22682800 0.00004082 -0.00003580 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.016 0.23164820 0.00020462 -0.00021374 -0.00000004 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.016 0.29743260 0.00058451 -0.00071573 -0.00000042 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.016 0.23436091 0.00002561 -0.00002885 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.016 0.23918111 -0.00004666 0.00005535 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.016 0.24167274 0.00009002 -0.00011210 -0.00000001 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.016 0.24649294 0.00017393 -0.00020267 -0.00000004 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.016 0.26560472 0.00022427 -0.00026293 -0.00000006 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.016 0.27042492 -0.00003665 0.00005384 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.016 0.28574861 -0.00006648 0.00008416 -0.00000001 VJAIP 1 Mu1.0002 Se2.022 In2.008 In1.016 0.29056881 -0.00000341 0.00001061 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.016 0.29023345 0.00007409 -0.00012572 -0.00000001 VJAIP 1 Mu1.0002 Se2.023 In2.008 In1.016 0.29505365 0.00028736 -0.00040715 -0.00000012 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.07621472 0.00007254 -0.00003587 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.017 0.08103492 -0.00008609 0.00004157 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.017 0.14681933 -0.00006583 0.00005609 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.10728557 0.00000272 -0.00000181 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.017 0.11210578 0.00029180 -0.00021032 -0.00000006 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.017 0.17789018 -0.00011605 0.00011387 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.15671653 -0.00003035 0.00004113 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.017 0.16153673 0.00013034 -0.00017134 -0.00000002 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.017 0.22732114 0.00015513 -0.00015767 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.18272337 0.00004895 -0.00007621 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.017 0.18754357 -0.00004471 0.00008730 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.017 0.25332797 0.00001384 -0.00002776 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.017 0.20958393 -0.00004993 0.00004087 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.017 0.21440414 0.00007192 -0.00005812 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.017 0.28018854 0.00019129 -0.00024378 -0.00000005 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.017 0.21711684 -0.00020525 0.00023006 -0.00000005 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.017 0.22193705 0.00002841 -0.00003057 0.00000000 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.017 0.28772145 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Mu1.0001 Se2.015 In2.009 In1.010 0.28963929 0.00038317 -0.00047913 -0.00000018 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.010 0.29445950 -0.00028547 0.00036273 -0.00000010 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.011 0.23932795 0.00029142 -0.00034556 -0.00000010 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.011 0.24414816 -0.00006469 0.00007567 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.011 0.27039881 0.00007367 -0.00009619 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.011 0.27521901 -0.00001511 0.00001844 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.17657947 -0.00042312 0.00040938 -0.00000017 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.012 0.18139968 0.00030658 -0.00032597 -0.00000010 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.012 0.24718408 -0.00016102 0.00017813 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.20765033 0.00013140 -0.00012080 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.012 0.21247053 -0.00009392 0.00010832 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.012 0.27825494 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Mu1.0002 Se2.016 In2.009 In1.013 0.22392136 0.00021897 -0.00024775 -0.00000005 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.013 0.28970576 0.00098122 -0.00117926 -0.00000116 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.013 0.24510799 0.00022830 -0.00027154 -0.00000006 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.013 0.24992820 -0.00012018 0.00013930 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.013 0.27196856 0.00040132 -0.00045730 -0.00000018 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.013 0.27678876 0.00016547 -0.00021048 -0.00000003 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.013 0.27950147 -0.00043492 0.00057180 -0.00000025 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.013 0.28432167 -0.00029138 0.00038069 -0.00000011 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.013 0.28681330 -0.00021815 0.00028326 -0.00000006 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.013 0.29163350 0.00014459 -0.00018004 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.13321218 -0.00050062 0.00041423 -0.00000021 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.014 0.13803239 0.00095717 -0.00078860 -0.00000075 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.014 0.20381679 0.00048998 -0.00050303 -0.00000025 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.16428304 -0.00073045 0.00068382 -0.00000050 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.014 0.16910324 -0.00048348 0.00046127 -0.00000022 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.014 0.23488765 -0.00045008 0.00050081 -0.00000023 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.21371399 -0.00048120 0.00054342 -0.00000026 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.014 0.21853420 -0.00107523 0.00122125 -0.00000131 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.014 0.28431860 -0.00071361 0.00085325 -0.00000061 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.014 0.23972083 -0.00016747 0.00019699 -0.00000003 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.014 0.24454104 0.00059840 -0.00072048 -0.00000043 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.014 0.26658140 0.00053456 -0.00067388 -0.00000036 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.014 0.27140160 -0.00122290 0.00151772 -0.00000186 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.014 0.27411431 0.00049867 -0.00065685 -0.00000033 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.014 0.27893451 -0.00016110 0.00021268 -0.00000003 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.014 0.28142614 -0.00002872 0.00003449 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.014 0.28624634 -0.00054333 0.00067122 -0.00000036 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.11349712 -0.00126495 0.00088650 -0.00000112 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.015 0.11831733 0.00014928 -0.00010793 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.015 0.18410173 -0.00026901 0.00027714 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.14456798 0.00086640 -0.00074837 -0.00000065 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.015 0.14938818 0.00007035 -0.00006092 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.015 0.21517259 -0.00002742 0.00002440 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.19399894 0.00173431 -0.00181415 -0.00000315 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.015 0.19881914 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Mu1.0002 Se2.021 In2.009 In1.015 0.29046326 0.00000355 -0.00000567 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.07662745 -0.00026846 0.00013469 -0.00000004 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.016 0.08144766 0.00004131 -0.00002202 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.016 0.14723206 -0.00087178 0.00070868 -0.00000062 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.10769831 -0.00065951 0.00043415 -0.00000029 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.016 0.11251851 0.00007669 -0.00004879 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.016 0.17830291 0.00062350 -0.00057981 -0.00000036 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.15712926 -0.00041113 0.00037526 -0.00000015 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.016 0.16194947 0.00004642 -0.00004111 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.016 0.22773387 0.00101603 -0.00110274 -0.00000112 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.18313610 0.00001054 -0.00000813 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.016 0.18795630 0.00000563 -0.00001638 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.016 0.25374071 -0.00045113 0.00050725 -0.00000023 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.20999666 0.00042338 -0.00045972 -0.00000019 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.21481687 -0.00001114 0.00000532 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.28060127 0.00110854 -0.00130973 -0.00000145 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.21752958 -0.00059733 0.00068980 -0.00000041 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.22234978 -0.00059505 0.00070805 -0.00000042 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.28813418 -0.00017421 0.00021792 -0.00000004 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.22484140 -0.00001236 0.00001939 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.22966161 0.00000432 -0.00000307 0.00000000 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.29544601 0.00069966 -0.00083805 -0.00000059 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.24877339 -0.00103275 0.00122257 -0.00000126 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.25359359 0.00003504 -0.00003225 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.26891728 0.00064167 -0.00081467 -0.00000052 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.27373748 0.00023159 -0.00031028 -0.00000007 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.016 0.27340212 0.00047499 -0.00057455 -0.00000027 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.016 0.27822232 -0.00009158 0.00011889 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.05938339 -0.00081110 0.00031982 -0.00000026 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.06420359 0.00029469 -0.00012393 -0.00000004 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.12998799 -0.00049460 0.00037893 -0.00000019 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.09045424 -0.00015711 0.00009074 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.09527445 -0.00000461 0.00000323 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.16105885 0.00021009 -0.00018678 -0.00000004 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.13988520 0.00074055 -0.00061859 -0.00000046 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.14470540 -0.00021602 0.00019194 -0.00000004 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.21048980 0.00038861 -0.00039979 -0.00000016 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.16589203 -0.00036968 0.00036251 -0.00000013 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.17071224 0.00018228 -0.00018344 -0.00000003 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.23649664 -0.00025021 0.00029324 -0.00000007 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.19275260 0.00117135 -0.00123828 -0.00000145 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.19757280 -0.00031632 0.00033664 -0.00000011 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.26335721 0.00061050 -0.00072288 -0.00000044 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.20028551 0.00072559 -0.00079144 -0.00000057 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.20510571 -0.00058512 0.00066671 -0.00000039 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.27089012 0.00025487 -0.00031415 -0.00000008 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.20759734 0.00071256 -0.00077658 -0.00000055 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.21241754 -0.00021636 0.00023914 -0.00000005 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.27820195 0.00030608 -0.00036540 -0.00000011 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.23152932 0.00030900 -0.00036024 -0.00000011 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.23634952 -0.00016705 0.00019846 -0.00000003 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.25167321 -0.00109731 0.00133614 -0.00000147 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.25649341 0.00037689 -0.00049421 -0.00000019 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.25615805 0.00141157 -0.00173267 -0.00000245 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.26097825 -0.00047818 0.00059609 -0.00000029 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.29580513 0.00066773 -0.00086904 -0.00000058 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29719159 -0.00003161 0.00005449 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.29180443 0.00001297 -0.00000513 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.27208937 0.00004152 -0.00006152 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.29881777 0.00011420 -0.00016212 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.23521970 0.00005255 -0.00003404 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.26194810 0.00008797 -0.00010026 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.27287177 0.00017661 -0.00021512 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.29424956 -0.00019625 0.00026430 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21797564 0.00007113 -0.00006709 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.28688036 -0.00029161 0.00030386 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.24470403 0.00008169 -0.00010471 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25562770 -0.00007258 0.00008379 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27700549 -0.00015117 0.00021407 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.28753027 -0.00010868 0.00013402 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.26558651 0.00016358 -0.00020455 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.29231491 -0.00007555 0.00013625 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22760638 -0.00026908 0.00032943 -0.00000009 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.013 0.29651110 0.00101296 -0.00134732 -0.00000136 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25433478 -0.00012217 0.00013771 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26525845 0.00001384 0.00001315 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28663623 0.00010819 -0.00013355 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29716101 -0.00002439 0.00001383 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.22221922 0.00007256 -0.00009050 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.014 0.29112394 0.00028460 -0.00033644 -0.00000010 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.24894762 0.00012521 -0.00018097 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.25987129 -0.00051534 0.00062853 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.28124907 -0.00018221 0.00024824 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.29177385 0.00016599 -0.00019011 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.20250416 -0.00008530 0.00009512 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.27140888 0.00112803 -0.00144765 -0.00000163 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.22923256 -0.00004813 0.00005995 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.29813728 0.00044570 -0.00057241 -0.00000026 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.24015623 0.00027912 -0.00032483 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26153401 -0.00002970 0.00003119 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27205880 0.00006789 -0.00008180 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29830447 0.00012611 -0.00017179 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.16563449 -0.00026175 0.00025254 -0.00000007 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.23453921 0.00078045 -0.00099361 -0.00000078 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.19236288 -0.00009931 0.00010313 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.26126761 -0.00028040 0.00037028 -0.00000010 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.20328656 0.00002551 -0.00002349 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.27219128 -0.00034817 0.00043742 -0.00000015 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.22466434 0.00025524 -0.00029380 -0.00000007 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.016 0.29356907 -0.00013972 -0.00000665 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.23518912 -0.00010922 0.00010788 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.26143479 0.00018524 -0.00023070 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.27605493 -0.00033841 0.00042518 -0.00000014 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.28726256 -0.00004950 0.00004706 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14839042 -0.00015113 0.00013261 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.21729515 0.00072236 -0.00087418 -0.00000063 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.17511882 -0.00005626 0.00005658 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.24402354 -0.00010223 0.00014944 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.18604249 0.00011545 -0.00011658 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.25494722 -0.00043526 0.00051934 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.20742028 0.00012305 -0.00013731 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.27632500 -0.00021524 0.00013438 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.21794506 0.00005198 -0.00006172 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.28684978 -0.00036857 0.00043507 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.24419073 0.00013853 -0.00016724 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.25881086 -0.00022385 0.00027322 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.27001849 0.00004847 -0.00007933 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.29226102 0.00000643 0.00000748 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.29081018 0.00005725 -0.00007516 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.27156969 -0.00079409 0.00100774 -0.00000080 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.29829809 -0.00015794 0.00019246 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.20882121 -0.00012085 0.00014559 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.012 0.27772594 -0.00003293 0.00002016 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.23554961 -0.00002446 0.00005463 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.24647328 -0.00056289 0.00068937 -0.00000039 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.26785107 0.00016012 -0.00021292 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.27837585 0.00013804 -0.00020962 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17084108 0.00009213 -0.00007363 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.23974581 0.00039333 -0.00040162 -0.00000016 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.19756948 0.00021994 -0.00022935 -0.00000005 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.26647421 0.00050590 -0.00059105 -0.00000030 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.20849315 0.00002870 -0.00001508 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.27739788 0.00052913 -0.00061273 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.22987094 -0.00024280 0.00030211 -0.00000007 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.013 0.29877566 -0.00065850 0.00084887 -0.00000056 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24039572 -0.00003726 0.00004211 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.26664139 -0.00010439 0.00011959 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28126152 0.00032583 -0.00037758 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29246916 0.00023860 -0.00033540 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.16545392 0.00023089 -0.00022711 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.23435865 0.00129298 -0.00147099 -0.00000190 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.19218232 0.00002114 -0.00003291 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.26108705 0.00029542 -0.00040413 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.20310599 0.00074505 -0.00082759 -0.00000062 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.27201072 0.00153948 -0.00185698 -0.00000286 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.22448378 -0.00028306 0.00033302 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.29338850 -0.00180792 0.00227180 -0.00000411 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.23500856 -0.00027604 0.00030940 -0.00000009 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.26125423 -0.00014994 0.00018597 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.27587436 0.00033868 -0.00046513 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.28708200 -0.00017458 0.00029344 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.14573887 -0.00034409 0.00030545 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.21464359 0.00018838 -0.00017728 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.17246726 0.00010602 -0.00009747 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.24137199 0.00048305 -0.00052960 -0.00000026 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.18339093 -0.00058590 0.00059720 -0.00000035 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.25229566 -0.00068743 0.00074816 -0.00000051 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.20476872 0.00049952 -0.00054648 -0.00000027 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.27367345 -0.00037056 0.00045277 -0.00000017 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.21529350 0.00011957 -0.00010909 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.28419823 -0.00069331 0.00091521 -0.00000063 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.24153917 0.00023314 -0.00028312 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.25615930 -0.00015218 0.00019315 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.26736694 -0.00052227 0.00070321 -0.00000037 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.28960946 0.00012001 -0.00020048 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10886919 0.00039247 -0.00025604 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.17777392 0.00105944 -0.00096911 -0.00000103 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.13559759 0.00007865 -0.00006052 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.20450232 0.00038245 -0.00042845 -0.00000016 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.14652126 0.00038386 -0.00033350 -0.00000013 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.21542599 0.00102554 -0.00110965 -0.00000114 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.16789905 -0.00064220 0.00065140 -0.00000042 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.23680377 -0.00151458 0.00181311 -0.00000275 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.17842383 -0.00009908 0.00009714 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.24732855 -0.00059061 0.00067386 -0.00000040 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.20466950 -0.00030488 0.00031626 -0.00000010 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.27357422 -0.00091026 0.00106620 -0.00000097 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.21928963 0.00053354 -0.00058613 -0.00000031 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.28819436 0.00155732 -0.00188950 -0.00000294 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.23049727 0.00030335 -0.00038346 -0.00000012 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.016 0.29940199 0.00057374 -0.00075039 -0.00000043 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.25273979 -0.00003574 0.00008576 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.26536855 -0.00093703 0.00127189 -0.00000119 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.27652677 0.00096735 -0.00123801 -0.00000120 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.28131872 0.00103936 -0.00138135 -0.00000144 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.29173095 0.00010038 -0.00011672 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.09162513 0.00010076 -0.00005299 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.16052985 0.00087069 -0.00075013 -0.00000065 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.11835352 0.00006327 -0.00004394 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.18725825 0.00032036 -0.00033905 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.12927720 -0.00000952 0.00000523 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.19818192 0.00028462 -0.00030654 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.15065498 -0.00019347 0.00019599 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.21955971 -0.00138892 0.00159375 -0.00000221 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.16117976 -0.00014222 0.00013837 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.23008449 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Mu2.0001 Se1.037 In2.006 In1.017 0.28750106 -0.00036403 0.00049498 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.27763020 0.00004225 -0.00007431 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.25838971 -0.00105314 0.00126558 -0.00000133 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.28511811 -0.00013745 0.00014713 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.29604178 0.00008438 -0.00010764 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.19564123 0.00007754 -0.00007628 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.26454596 -0.00087889 0.00111328 -0.00000098 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.22236963 0.00003669 -0.00005605 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.29127436 -0.00033584 0.00042565 -0.00000014 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.23329330 -0.00039994 0.00048109 -0.00000019 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.25467109 0.00000555 0.00000928 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.26519587 0.00012235 -0.00021103 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.29144154 -0.00008167 0.00010284 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.15766111 0.00009455 -0.00007110 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.22656583 0.00036573 -0.00043780 -0.00000016 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18438950 0.00044924 -0.00046006 -0.00000021 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.25329423 0.00018891 -0.00022569 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.19531317 -0.00045234 0.00048293 -0.00000022 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26421790 0.00000497 -0.00001632 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.21669096 -0.00042592 0.00051228 -0.00000022 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.28559569 -0.00009257 0.00008153 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.22721574 0.00026142 -0.00028788 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.29612047 0.00022535 -0.00028439 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25346141 -0.00015889 0.00018560 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.26808154 0.00054776 -0.00065144 -0.00000036 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.27928918 0.00047554 -0.00062492 -0.00000030 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.15227394 -0.00035390 0.00032843 -0.00000012 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.22117867 0.00000918 -0.00000205 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.17900234 -0.00004615 0.00005014 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.24790707 0.00010375 -0.00010539 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.18992601 0.00118101 -0.00123001 -0.00000145 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.25883074 0.00012871 -0.00016609 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.21130380 0.00057546 -0.00064827 -0.00000037 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.28020852 0.00011473 -0.00016357 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.22182858 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Mu2.0001 Se1.027 In2.007 In1.015 0.19158874 0.00001808 0.00000845 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.26049347 0.00000348 -0.00002410 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.20211352 -0.00015660 0.00020980 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.27101825 0.00006362 -0.00010791 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.22835919 0.00014414 -0.00015349 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.29726392 -0.00018264 0.00021928 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.24297932 0.00000842 -0.00001024 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.25418696 -0.00047820 0.00065643 -0.00000031 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.27642948 0.00009769 -0.00020228 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.28905824 -0.00026273 0.00038702 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.09568921 0.00022864 -0.00011590 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.16459394 0.00026018 -0.00027308 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.12241761 0.00029054 -0.00021618 -0.00000006 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.19132234 0.00007250 -0.00006482 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.13334128 -0.00025030 0.00020773 -0.00000005 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.20224601 0.00002145 -0.00002279 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.15471907 -0.00053885 0.00053030 -0.00000029 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.22362379 -0.00010953 0.00008302 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.16524385 0.00056725 -0.00052893 -0.00000030 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.23414857 0.00031779 -0.00037450 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.016 0.19148952 -0.00024167 0.00022497 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.016 0.26039424 -0.00023370 0.00030128 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.016 0.20610965 0.00054795 -0.00055888 -0.00000031 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.016 0.27501438 0.00015676 -0.00021658 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.016 0.21731729 0.00049262 -0.00057444 -0.00000028 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.016 0.28622201 0.00063195 -0.00073704 -0.00000047 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.23955981 -0.00016889 0.00025545 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.25218857 -0.00058286 0.00084583 -0.00000049 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.26334679 -0.00024808 0.00031084 -0.00000008 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.26813874 0.00060368 -0.00083052 -0.00000050 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.27855097 -0.00034009 0.00040676 -0.00000014 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.29156514 -0.00038326 0.00051655 -0.00000020 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.07844515 0.00009988 -0.00003819 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.14734987 0.00011972 -0.00011965 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 0.10517355 0.00011954 -0.00008670 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.17407827 0.00002650 -0.00000691 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 0.11609722 -0.00016003 0.00011802 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.18500194 -0.00007215 0.00008029 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.13747500 -0.00020303 0.00020291 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.017 0.20637973 -0.00000785 -0.00002494 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.017 0.14799978 0.00007522 -0.00006200 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.017 0.21690451 0.00016172 -0.00016817 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.017 0.17424545 -0.00008503 0.00007172 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.017 0.24315018 -0.00012340 0.00015168 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.017 0.18886559 0.00027103 -0.00028150 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.017 0.25777031 -0.00000015 0.00001146 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.017 0.20007322 -0.00002138 0.00005778 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.017 0.26897795 0.00037872 -0.00045541 -0.00000017 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.017 0.22231574 0.00001360 -0.00006555 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.017 0.29122047 0.00007523 -0.00004532 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23494451 -0.00027698 0.00044372 -0.00000012 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24610272 -0.00022032 0.00026838 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25089467 0.00044364 -0.00059532 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.26130690 -0.00001589 0.00002540 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27432108 -0.00034532 0.00047269 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28797563 -0.00003328 0.00001432 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.29241945 -0.00042578 0.00042438 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29057324 0.00019223 -0.00024155 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.23737838 -0.00003180 0.00004656 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.26410678 -0.00002921 0.00004943 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.27503045 -0.00016377 0.00022412 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.010 0.29640824 0.00010326 -0.00013633 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.21813790 0.00066642 -0.00073666 -0.00000049 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.011 0.28704262 0.00001617 -0.00000670 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.24486630 0.00011257 -0.00012320 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.25578997 0.00000008 -0.00000684 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.27716775 -0.00022182 0.00027495 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.28769254 0.00001322 -0.00001188 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.15538942 -0.00001020 0.00000315 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.012 0.22429415 0.00025720 -0.00029435 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.18211782 -0.00002651 0.00002941 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.012 0.25102254 0.00007246 -0.00008178 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.19304149 0.00034322 -0.00037298 -0.00000013 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.26194621 0.00007246 -0.00008742 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.21441928 -0.00003694 0.00003925 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.012 0.28332400 -0.00000717 0.00000175 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.22494406 -0.00010661 0.00015907 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.29384878 -0.00004758 0.00007188 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.25118973 0.00001240 -0.00000960 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.26580986 -0.00007007 0.00009210 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.27701749 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Mu2.0001 Se1.029 In2.008 In1.013 0.21320960 0.00006874 -0.00006819 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.28211432 0.00015368 -0.00018448 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.22782973 -0.00020551 0.00021101 -0.00000004 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.013 0.29673445 -0.00020694 0.00023755 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.23903736 -0.00021811 0.00027254 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.26127988 0.00016303 -0.00021381 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.27390865 0.00034958 -0.00047556 -0.00000017 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.28506687 0.00022566 -0.00027866 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.28985881 -0.00031343 0.00044040 -0.00000014 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.11202213 0.00014642 -0.00010547 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.18092686 -0.00021412 0.00020522 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.13875053 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Mu2.0001 Se1.031 In2.008 In1.014 0.23365020 0.00020063 -0.00029629 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.25589272 -0.00016093 0.00019706 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.26852149 -0.00027822 0.00033311 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.27967971 -0.00088236 0.00115150 -0.00000102 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.28447165 0.00087814 -0.00110718 -0.00000097 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.29488388 0.00001541 0.00000159 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.09230707 0.00007090 -0.00004256 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.16121180 -0.00005455 0.00004434 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.11903547 0.00001985 -0.00001105 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.18794019 -0.00010174 0.00008797 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.12995914 0.00020620 -0.00015045 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.19886387 0.00022145 -0.00022967 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.15133693 -0.00008110 0.00006000 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.22024165 0.00004081 -0.00003871 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.16186171 -0.00001234 -0.00000860 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.23076643 0.00012390 -0.00014989 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.18810738 -0.00007065 0.00006495 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.25701210 0.00007313 -0.00007871 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.20272751 0.00003924 -0.00003336 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.27163223 -0.00016761 0.00017797 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.21393514 0.00029758 -0.00037942 -0.00000011 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.28283987 0.00019485 -0.00025693 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.23617767 -0.00003466 0.00009007 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.24880643 -0.00004294 0.00003029 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.25996465 0.00055994 -0.00069867 -0.00000039 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26475659 -0.00003766 0.00005769 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.27516883 0.00019001 -0.00025379 -0.00000005 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28818300 0.00013907 -0.00019458 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.05543740 -0.00021618 0.00007084 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 0.12434212 -0.00029859 0.00021791 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 0.08216580 -0.00025105 0.00013247 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.15107052 -0.00021906 0.00019002 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.09308947 0.00009144 -0.00005616 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.16199419 -0.00016487 0.00015060 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.11446725 0.00034143 -0.00026304 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.18337198 0.00026843 -0.00027387 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.12499203 -0.00023845 0.00017473 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.19389676 0.00003438 -0.00003375 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.15123770 0.00013483 -0.00010171 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.22014243 0.00019172 -0.00020521 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.16585784 -0.00056491 0.00051661 -0.00000029 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.23476256 -0.00054954 0.00062022 -0.00000034 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.17706547 -0.00032632 0.00034029 -0.00000011 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.24597020 -0.00042857 0.00049069 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.19930799 0.00005341 -0.00009144 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.26821272 -0.00015272 0.00015804 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.21193676 0.00046905 -0.00061307 -0.00000029 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.28084148 0.00041028 -0.00053301 -0.00000022 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.22309497 -0.00002733 0.00003737 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.016 0.29199970 -0.00051946 0.00064287 -0.00000033 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.22788692 -0.00055678 0.00070289 -0.00000039 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.016 0.29679165 -0.00055406 0.00070780 -0.00000039 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23829915 0.00008050 -0.00008669 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.25131333 0.00020748 -0.00026125 -0.00000005 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26496788 0.00020046 -0.00021681 -0.00000004 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.26941170 0.00036409 -0.00034315 -0.00000012 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.28618348 -0.00077361 0.00095028 -0.00000074 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.03819333 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Mu2.0001 Se1.030 In2.008 In1.017 0.14861377 -0.00018019 0.00015882 -0.00000003 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.017 0.21751850 -0.00031894 0.00033796 -0.00000011 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.15982141 0.00002036 -0.00004067 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.22872613 -0.00009025 0.00008217 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18206393 -0.00000544 0.00003294 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.25096865 -0.00005401 0.00007039 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19469269 0.00017740 -0.00026175 -0.00000005 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.26359742 0.00030151 -0.00039241 -0.00000012 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20585091 0.00008651 -0.00009181 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.27475563 -0.00021225 0.00026440 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21064286 -0.00029020 0.00036143 -0.00000010 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.017 0.27954758 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Mu2.0001 Se1.026 In2.009 In1.010 0.25819912 -0.00023398 0.00026171 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.27957690 0.00005635 -0.00009171 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.29010168 -0.00037806 0.00048158 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.20130657 -0.00006700 0.00007002 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.27021129 0.00004455 -0.00005441 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.22803497 0.00003012 -0.00003605 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.29693969 0.00003569 -0.00003916 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.23895864 -0.00035457 0.00041904 -0.00000015 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.26033642 0.00002416 -0.00002945 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.27086120 0.00000073 -0.00000480 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.29710687 0.00004166 -0.00005155 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.13855809 0.00002233 -0.00002816 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.012 0.20746281 -0.00016338 0.00018401 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.16528649 0.00019898 -0.00019400 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.23419121 -0.00006094 0.00008147 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.17621016 -0.00037287 0.00036621 -0.00000014 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.012 0.24511488 -0.00017660 0.00019879 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.19758794 -0.00017573 0.00020370 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.26649267 0.00004883 -0.00006335 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.20811272 -0.00013475 0.00011971 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.27701745 -0.00003369 0.00004007 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.23435839 -0.00002949 0.00004762 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.24897853 0.00021413 -0.00028809 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.26018616 -0.00024218 0.00030148 -0.00000007 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.28242868 -0.00012468 0.00016382 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.29505745 -0.00015776 0.00022150 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10057796 -0.00010946 0.00007014 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.16948268 0.00007307 -0.00007343 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.12730636 -0.00010029 0.00008070 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.19621108 -0.00003904 0.00002883 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.13823003 0.00063081 -0.00052066 -0.00000033 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.20713475 0.00051675 -0.00053381 -0.00000028 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.15960781 0.00022286 -0.00020317 -0.00000005 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.22851254 -0.00001302 0.00001832 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17013259 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Mu2.0001 Se1.036 In2.009 In1.013 0.28343971 -0.00019646 0.00025963 -0.00000005 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.013 0.29645389 0.00022766 -0.00030603 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.09519080 0.00051975 -0.00031555 -0.00000016 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.16409552 0.00003024 -0.00002969 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.12191920 -0.00001339 0.00000525 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.19082392 -0.00020316 0.00019914 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.13284287 -0.00032436 0.00027479 -0.00000009 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.20174759 0.00077070 -0.00078204 -0.00000060 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.15422065 -0.00077215 0.00070405 -0.00000054 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.22312538 0.00003026 -0.00002623 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.16474543 0.00053305 -0.00050896 -0.00000027 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.23365016 0.00064849 -0.00071900 -0.00000047 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.19099110 -0.00023864 0.00024851 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.25989583 0.00005348 -0.00006138 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.20561124 0.00054417 -0.00060528 -0.00000033 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.27451596 -0.00034723 0.00040429 -0.00000014 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.21681887 0.00044124 -0.00049788 -0.00000022 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.28572360 0.00116967 -0.00140576 -0.00000164 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.23906139 -0.00000174 0.00002337 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.25169016 -0.00122357 0.00150386 -0.00000184 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.26284837 -0.00004340 0.00007279 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.26764032 0.00179302 -0.00226587 -0.00000406 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.27805255 -0.00030964 0.00038836 -0.00000012 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.29106673 0.00013080 -0.00014520 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.07547574 0.00003549 -0.00001556 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.14438046 -0.00032061 0.00028224 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.10220414 0.00048366 -0.00030984 -0.00000015 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.17110886 -0.00035392 0.00036083 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.11312781 -0.00079856 0.00055820 -0.00000045 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.18203253 0.00004996 -0.00002500 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.13450559 -0.00017038 0.00013332 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.20341032 0.00030565 -0.00033863 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.14503037 -0.00073694 0.00063368 -0.00000047 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.21393510 0.00021406 -0.00021457 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.17127605 -0.00023265 0.00022330 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.24018077 0.00029146 -0.00035706 -0.00000010 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.18589618 0.00074075 -0.00074885 -0.00000055 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.25480090 -0.00079649 0.00099064 -0.00000079 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19710381 -0.00167151 0.00176977 -0.00000296 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.26600854 0.00022501 -0.00025942 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21934633 -0.00017590 0.00018224 -0.00000003 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.28825106 -0.00000338 -0.00000389 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.23197510 0.00011990 -0.00015190 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.24313331 -0.00138403 0.00164787 -0.00000228 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24792526 0.00083903 -0.00098233 -0.00000082 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.25833749 0.00002360 -0.00004034 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.27135167 -0.00117231 0.00144380 -0.00000169 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.28500622 -0.00079477 0.00100292 -0.00000080 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.28945004 0.00055120 -0.00070325 -0.00000039 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03860607 -0.00000809 0.00000249 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.10751079 0.00012267 -0.00008623 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06533446 -0.00014966 0.00006297 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.13423919 -0.00004071 0.00001908 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07625813 0.00085861 -0.00042650 -0.00000037 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.14516286 0.00072830 -0.00059873 -0.00000044 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09763592 0.00010637 -0.00006246 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.16654065 -0.00004545 0.00004836 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10816070 -0.00023988 0.00015737 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.17706543 0.00043643 -0.00040753 -0.00000018 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13440637 0.00000380 -0.00000274 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.20331110 -0.00005634 0.00007103 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14902650 -0.00031590 0.00027664 -0.00000009 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.21793123 -0.00003985 0.00001118 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.16023414 0.00062502 -0.00058593 -0.00000037 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.22913886 0.00091450 -0.00098844 -0.00000090 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.18247666 0.00035950 -0.00035159 -0.00000013 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.25138138 0.00021317 -0.00023723 -0.00000005 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19510542 0.00003285 -0.00002906 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.26401015 -0.00012250 0.00013988 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20626364 0.00144175 -0.00157404 -0.00000227 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.27516837 0.00107116 -0.00127542 -0.00000137 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21105559 -0.00056123 0.00063010 -0.00000035 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27996031 -0.00046606 0.00056222 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.22146782 0.00056472 -0.00063577 -0.00000036 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.29037254 0.00020237 -0.00024683 -0.00000005 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23448200 0.00025853 -0.00029646 -0.00000008 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24813655 0.00022814 -0.00028557 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.25258037 0.00012195 -0.00015412 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26935215 0.00061753 -0.00077133 -0.00000048 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28968094 -0.00080755 0.00101787 -0.00000082 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02136200 0.00007915 -0.00001088 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09026672 -0.00011755 0.00006949 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04809040 0.00006247 -0.00001810 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11699512 -0.00025237 0.00018477 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05901407 -0.00003895 0.00001309 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.12791879 0.00048134 -0.00034920 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08039185 -0.00019404 0.00010182 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14929658 0.00014468 -0.00012807 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09091664 -0.00052334 0.00029750 -0.00000016 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15982136 0.00040282 -0.00034555 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11716231 -0.00012730 0.00008820 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18606703 0.00015099 -0.00015738 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13178244 0.00028717 -0.00022191 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20068716 -0.00050392 0.00053790 -0.00000027 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14299007 -0.00053301 0.00045195 -0.00000024 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21189480 0.00072370 -0.00075237 -0.00000054 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16523259 -0.00008142 0.00007634 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23413732 0.00011257 -0.00012272 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17786136 -0.00018266 0.00019645 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24676608 0.00007686 -0.00008847 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18901958 0.00000056 -0.00000759 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25792430 0.00063356 -0.00072652 -0.00000046 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19381152 0.00048325 -0.00052017 -0.00000025 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26271625 -0.00049992 0.00056282 -0.00000028 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20422375 0.00003939 -0.00003677 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27312848 0.00010267 -0.00011281 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21723793 -0.00034174 0.00037068 -0.00000013 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28614266 0.00075245 -0.00093052 -0.00000070 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23089248 -0.00029539 0.00033255 -0.00000010 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29979721 0.00035837 -0.00043231 -0.00000015 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23533630 0.00002200 -0.00003459 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25210808 -0.00032679 0.00038831 -0.00000013 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27243688 -0.00018818 0.00022587 -0.00000004 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29713789 -0.00007952 0.00009266 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29224036 0.00021511 -0.00034591 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.25426023 0.00012572 -0.00018381 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.28533109 0.00006211 -0.00010262 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.21628010 0.00007591 -0.00009564 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.013 In1.013 0.28518483 0.00011903 -0.00012118 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.24735096 0.00009767 -0.00012216 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.013 In1.013 0.29678192 0.00016688 -0.00022611 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.24887307 -0.00010326 0.00012519 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.27994393 -0.00012159 0.00014793 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.21089294 0.00015992 -0.00016503 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27979767 0.00050183 -0.00058070 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.24196380 0.00009283 -0.00010614 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.29139476 -0.00006220 0.00009384 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.20550578 0.00011393 -0.00012997 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.27441051 0.00098244 -0.00119027 -0.00000117 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.23657664 0.00025675 -0.00030858 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.28600760 0.00033199 -0.00046060 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.29190649 -0.00004365 0.00005446 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22915801 -0.00035710 0.00043758 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29806274 0.00041488 -0.00055824 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26022887 0.00002787 -0.00001446 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19117788 -0.00006857 0.00006734 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26008261 0.00013689 -0.00013634 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22224874 -0.00017681 0.00019681 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.29115347 -0.00016691 0.00021601 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27167970 -0.00029608 0.00037863 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29768653 0.00016345 -0.00021129 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.18579072 -0.00022723 0.00023248 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.25469545 0.00050746 -0.00058835 -0.00000030 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.21686158 -0.00042234 0.00048134 -0.00000020 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.28576631 -0.00024138 0.00030828 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.26629254 -0.00025891 0.00032703 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.29229937 -0.00010857 0.00013067 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.16607567 -0.00035906 0.00033851 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.23498039 0.00024102 -0.00027890 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.19714652 0.00035818 -0.00039831 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.26605125 -0.00000177 0.00001848 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.24657748 0.00079027 -0.00094979 -0.00000075 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.27258431 -0.00021928 0.00029626 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.29944488 0.00052480 -0.00065325 -0.00000034 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.27427730 0.00017830 -0.00022406 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.25503682 0.00003740 -0.00006550 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.28610768 -0.00005576 0.00004609 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.19228834 0.00002893 -0.00003960 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.26119307 0.00034718 -0.00043405 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.22335920 -0.00006346 0.00005477 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.29226392 -0.00005343 0.00003771 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.27279015 0.00001974 -0.00004946 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.29879699 -0.00012743 0.00018385 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15430821 0.00007753 -0.00007189 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22321294 0.00025637 -0.00025255 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18537907 0.00019887 -0.00020537 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25428379 0.00051414 -0.00055898 -0.00000029 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23481002 0.00021005 -0.00025463 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26081686 -0.00019226 0.00025558 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28767743 -0.00015957 0.00019720 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29521034 0.00005682 -0.00007874 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.14892105 0.00038400 -0.00033794 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.21782578 0.00086029 -0.00093014 -0.00000080 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17999191 0.00031410 -0.00031436 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24889663 0.00106393 -0.00120231 -0.00000128 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.22942286 0.00002799 -0.00002415 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.29832759 0.00038621 -0.00049389 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.25542970 0.00019277 -0.00024500 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.28229027 -0.00055965 0.00071581 -0.00000040 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.28982318 0.00015318 -0.00020702 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.29713500 -0.00000618 -0.00001075 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12920599 -0.00004032 0.00003071 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19811072 0.00021730 -0.00020043 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.16027685 -0.00052342 0.00048440 -0.00000025 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22918157 -0.00019786 0.00023225 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20970780 -0.00054848 0.00060816 -0.00000033 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27861253 -0.00060270 0.00071819 -0.00000043 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.23571464 0.00006589 -0.00008068 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.26257521 0.00003670 -0.00004856 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.27010812 -0.00049828 0.00063388 -0.00000032 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.27741995 -0.00000356 0.00000879 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.09233632 0.00014012 -0.00008447 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.16124104 0.00037409 -0.00032696 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.12340718 0.00037427 -0.00028385 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.19231190 0.00071883 -0.00068922 -0.00000050 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.17283813 0.00033177 -0.00033432 -0.00000011 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.24174286 0.00042448 -0.00049521 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19884497 -0.00002953 0.00004564 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.26774969 0.00001147 -0.00003685 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22570553 -0.00016148 0.00018628 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.29461026 -0.00043184 0.00051173 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23323844 0.00010218 -0.00012356 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.24055027 0.00000893 -0.00000741 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.26448225 0.00047482 -0.00057571 -0.00000027 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.28462614 -0.00020556 0.00026860 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28911098 -0.00017801 0.00020782 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.25703324 -0.00003295 0.00003695 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.28810409 0.00005769 -0.00007886 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23779276 -0.00006778 0.00008154 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26886361 -0.00006610 0.00007670 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.17504428 -0.00019277 0.00019830 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.24394900 0.00044000 -0.00053295 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.20611513 -0.00003896 0.00003738 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.27501986 0.00000760 -0.00002603 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.25554609 -0.00002783 0.00003867 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.28155292 -0.00006655 0.00009149 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13706415 0.00002637 -0.00002379 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20596887 0.00023569 -0.00022881 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16813500 0.00004346 -0.00004545 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.23703973 0.00035493 -0.00038095 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21756596 -0.00004266 0.00004745 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28647068 -0.00010895 0.00012647 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24357279 -0.00000683 0.00001811 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27043336 -0.00003094 0.00004322 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27796627 -0.00007725 0.00009796 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28527810 -0.00010090 0.00013169 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13167699 0.00012264 -0.00010521 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20058171 0.00083647 -0.00087924 -0.00000074 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16274784 0.00003432 -0.00003438 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23165257 0.00077171 -0.00085768 -0.00000066 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21217880 -0.00006475 0.00006913 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28108352 -0.00028769 0.00032417 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23818563 0.00005820 -0.00007472 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26504620 -0.00022773 0.00029940 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27257911 -0.00001768 0.00002196 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.27989094 -0.00004275 0.00004670 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11196193 -0.00028434 0.00020068 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18086665 0.00033017 -0.00031714 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14303278 -0.00016552 0.00013889 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21193751 -0.00004321 0.00005785 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19246374 0.00029672 -0.00030998 -0.00000009 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26136846 -0.00053481 0.00059816 -0.00000032 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21847057 -0.00010615 0.00013232 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28737530 0.00013602 -0.00018944 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24533114 0.00046780 -0.00056104 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25286405 0.00029820 -0.00035493 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26017588 0.00029878 -0.00036487 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28410786 -0.00000879 0.00001720 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07509225 0.00011066 -0.00005687 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14399698 0.00044612 -0.00036158 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10616311 0.00011460 -0.00008203 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17506783 0.00071508 -0.00065995 -0.00000047 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15559407 -0.00006747 0.00005413 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22449879 -0.00005026 0.00004365 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18160090 0.00000411 0.00000311 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25050563 0.00002953 -0.00005229 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20846147 -0.00019032 0.00021853 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27736619 -0.00064338 0.00077268 -0.00000050 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21599438 -0.00014089 0.00015788 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28489910 -0.00012824 0.00015233 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22330621 -0.00016630 0.00019257 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29221093 -0.00046653 0.00056163 -0.00000026 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24723819 0.00005404 -0.00006639 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26738208 0.00030969 -0.00038299 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27186692 -0.00020071 0.00025132 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05784819 -0.00004566 0.00001659 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.12675291 0.00036980 -0.00028019 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08891904 -0.00001450 0.00000479 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.15782377 0.00035442 -0.00030399 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13835000 0.00008360 -0.00007259 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.20725473 -0.00022525 0.00021646 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16435684 -0.00002780 0.00003250 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23326156 0.00007304 -0.00010025 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19121740 0.00007692 -0.00007492 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26012213 -0.00057199 0.00068485 -0.00000039 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19875031 0.00005408 -0.00005673 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.26765504 -0.00025187 0.00029707 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20606214 0.00004266 -0.00004106 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27496687 -0.00035519 0.00040685 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22999412 0.00000750 -0.00000871 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.29889885 0.00019865 -0.00022425 -0.00000004 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25013801 -0.00009358 0.00010701 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25462285 0.00011312 -0.00013860 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29426993 0.00006294 -0.00008164 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25741145 0.00029006 -0.00039964 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28848231 0.00007843 -0.00015515 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.20064616 0.00094235 -0.00104991 -0.00000099 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26955088 0.00276382 -0.00333329 -0.00000921 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23171701 0.00060259 -0.00070765 -0.00000043 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28114797 0.00069559 -0.00104681 -0.00000073 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24423147 0.00112563 -0.00139215 -0.00000157 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27530233 0.00004525 -0.00013056 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18746618 0.00005379 -0.00004613 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25637090 -0.00083503 0.00091331 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21853703 0.00022110 -0.00024483 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28744176 -0.00003495 -0.00008065 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26796799 0.00071979 -0.00104772 -0.00000075 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29397482 -0.00041143 0.00060055 -0.00000025 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17428620 -0.00100894 0.00095085 -0.00000096 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.24319092 -0.00027212 0.00038384 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20535705 0.00073306 -0.00088805 -0.00000065 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.27426178 0.00014246 -0.00009950 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25478801 0.00167607 -0.00212621 -0.00000356 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28079484 -0.00090806 0.00126107 -0.00000115 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27356487 0.00012376 -0.00011498 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20397966 -0.00064283 0.00072261 -0.00000046 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27288438 0.00030783 -0.00037460 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23505051 0.00002002 0.00002358 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28448147 0.00030089 -0.00046965 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14721436 -0.00022455 0.00019355 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21611909 -0.00030355 0.00034573 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17828522 -0.00035851 0.00035407 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24718994 -0.00070466 0.00081125 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22771617 -0.00050270 0.00070175 -0.00000035 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29662090 -0.00016560 0.00032994 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25372301 0.00008159 -0.00015526 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28058358 0.00027984 -0.00040245 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28811649 0.00006611 -0.00007859 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29542832 -0.00030891 0.00038171 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13403438 0.00074120 -0.00058728 -0.00000044 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20293911 0.00030344 -0.00032227 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16510524 -0.00059785 0.00059785 -0.00000036 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23400996 -0.00013633 0.00017876 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21453619 -0.00129387 0.00152174 -0.00000197 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28344092 -0.00016115 0.00020996 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24054303 0.00063560 -0.00088018 -0.00000056 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26740360 -0.00140197 0.00169819 -0.00000238 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27493651 0.00071519 -0.00089885 -0.00000064 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28224834 -0.00065827 0.00086260 -0.00000057 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09378257 -0.00022557 0.00013352 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16268729 -0.00002003 0.00001542 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12485342 0.00030577 -0.00023161 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19375815 0.00013890 -0.00013748 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17428438 0.00057834 -0.00060753 -0.00000035 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24318910 0.00012316 -0.00017007 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20029122 -0.00012895 0.00020037 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26919594 -0.00003541 0.00006366 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22715178 0.00047405 -0.00051668 -0.00000024 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29605651 0.00000942 -0.00000160 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23468469 -0.00026354 0.00030757 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24199652 0.00032573 -0.00039196 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26592850 0.00019138 -0.00021632 -0.00000004 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28607239 0.00034724 -0.00042842 -0.00000015 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29055723 0.00048512 -0.00066560 -0.00000032 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25673354 0.00036585 -0.00043305 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28780439 -0.00034892 0.00043007 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18714832 -0.00025004 0.00024889 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25605305 -0.00033023 0.00038778 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21821918 0.00012349 -0.00012114 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28712390 0.00005320 -0.00004758 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26765014 0.00018458 -0.00022238 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29365697 -0.00008821 0.00011512 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.13038303 0.00057728 -0.00046686 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19928775 -0.00085983 0.00086217 -0.00000074 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16145389 0.00055206 -0.00051454 -0.00000028 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.23035861 0.00066664 -0.00074513 -0.00000050 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21088484 0.00015783 -0.00019236 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27978957 0.00096581 -0.00116440 -0.00000112 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23689168 0.00021901 -0.00024666 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26375224 -0.00081506 0.00103610 -0.00000084 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27128515 0.00059767 -0.00078024 -0.00000047 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27859698 -0.00008962 0.00011113 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11720305 0.00089845 -0.00064870 -0.00000058 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18610777 0.00012401 -0.00012896 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14827391 -0.00088637 0.00076901 -0.00000068 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21717863 0.00007013 -0.00006396 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19770486 -0.00172799 0.00182102 -0.00000315 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26660959 0.00002735 -0.00005019 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22371170 0.00047334 -0.00053190 -0.00000025 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29261642 0.00002709 -0.00005736 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25057226 -0.00166754 0.00199965 -0.00000333 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25810517 0.00175472 -0.00215900 -0.00000379 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26541700 -0.00062024 0.00074160 -0.00000046 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28934898 -0.00148125 0.00187435 -0.00000278 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07695123 -0.00055282 0.00027564 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14585596 0.00010121 -0.00007480 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10802209 0.00028637 -0.00018703 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17692682 -0.00015821 0.00014675 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15745305 0.00091847 -0.00082944 -0.00000076 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22635777 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Mu2.0001 Se2.014 In2.009 In2.009 0.06011990 -0.00138627 0.00054161 -0.00000075 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12902463 0.00010907 -0.00008902 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.09119076 0.00103388 -0.00059717 -0.00000062 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.16009548 0.00021091 -0.00018374 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.14062171 0.00186195 -0.00155365 -0.00000289 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.20952644 0.00029017 -0.00034684 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16662855 -0.00087200 0.00083030 -0.00000072 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.23553328 0.00002079 -0.00004375 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19348912 0.00183537 -0.00190565 -0.00000350 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.26239384 -0.00020257 0.00023002 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20102203 0.00008284 -0.00009341 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26992675 -0.00002212 0.00002390 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20833386 0.00094479 -0.00101993 -0.00000096 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.27723858 0.00015397 -0.00019215 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.23226584 0.00212845 -0.00244814 -0.00000521 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.25240973 -0.00006028 0.00007798 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25689457 0.00203682 -0.00246854 -0.00000503 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29654165 0.00048764 -0.00062413 -0.00000030 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.010 0.29902649 -0.00003348 0.00005415 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.27978601 -0.00049773 0.00063676 -0.00000032 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.011 0.28460621 -0.00072300 0.00096650 -0.00000070 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.21703753 0.00006978 -0.00007990 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.22185773 0.00003677 -0.00004223 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.28764214 -0.00042479 0.00057440 -0.00000024 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.24376593 0.00013212 -0.00013193 -0.00000002 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.24858613 -0.00000604 -0.00000316 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.25468960 -0.00035958 0.00046415 -0.00000017 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.25950980 -0.00046708 0.00061579 -0.00000029 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.27606738 -0.00003807 0.00003388 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.013 In1.012 0.28088759 -0.00006342 0.00009988 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.013 In1.012 0.28659216 0.00016868 -0.00024668 -0.00000004 VJAIM 1 Mu1.0002 Se1.028 In1.013 In1.012 0.29141237 0.00024762 -0.00036999 -0.00000009 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.29363933 -0.00001673 0.00002916 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.010 0.29845953 -0.00019021 0.00024627 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.27439885 0.00055410 -0.00070441 -0.00000039 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.27921905 -0.00017370 0.00023766 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.21165037 0.00016589 -0.00018840 -0.00000003 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.012 0.21647057 -0.00005618 0.00005413 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.012 0.28225498 -0.00010821 0.00015490 -0.00000002 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.23837877 0.00004686 -0.00004905 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.012 0.24319897 0.00030141 -0.00036070 -0.00000011 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.24930244 0.00059969 -0.00071253 -0.00000043 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.012 0.25412264 -0.00040854 0.00049517 -0.00000020 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.012 0.27068022 -0.00010996 0.00010009 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.012 0.27550043 -0.00015406 0.00018762 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.012 0.28120500 -0.00030227 0.00039589 -0.00000012 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.012 0.28602521 -0.00016685 0.00020800 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.17367024 -0.00004472 0.00003385 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.013 0.17849044 -0.00002096 0.00002126 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.013 0.24427485 0.00045828 -0.00054745 -0.00000025 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.20039864 -0.00032259 0.00034919 -0.00000011 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.013 0.20521884 -0.00008697 0.00008644 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.013 0.27100324 -0.00085268 0.00097162 -0.00000083 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.21132231 -0.00023582 0.00028325 -0.00000007 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.013 0.21614251 -0.00022966 0.00032982 -0.00000008 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.013 0.28192692 -0.00021250 0.00028153 -0.00000006 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.013 0.23270009 0.00013343 -0.00015896 -0.00000002 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.013 0.23752030 0.00000573 -0.00001257 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.013 0.24322487 0.00009865 -0.00011510 -0.00000001 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.013 0.24804508 0.00006432 -0.00007418 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.014 In1.013 0.26947055 0.00007836 -0.00008611 -0.00000001 VJAIM 1 Mu1.0002 Se1.029 In1.014 In1.013 0.27429075 0.00003807 -0.00005395 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.014 In1.013 0.28409068 -0.00043050 0.00054148 -0.00000023 VJAIM 1 Mu1.0002 Se1.030 In1.014 In1.013 0.28891088 -0.00016572 0.00022164 -0.00000004 VJAIM 1 Mu1.0001 Se1.031 In1.014 In1.013 0.29529831 0.00000861 -0.00003365 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.010 0.27392427 -0.00006188 0.00007898 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.010 0.27874448 -0.00001312 0.00001713 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.011 0.25468379 0.00140089 -0.00167105 -0.00000234 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.011 0.25950399 -0.00051753 0.00063463 -0.00000033 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.011 0.28141219 0.00003252 -0.00004588 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.011 0.28623239 0.00000929 0.00000186 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.011 0.29233586 -0.00002093 0.00003740 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.011 0.29715606 -0.00026729 0.00032570 -0.00000009 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.19193531 -0.00010308 0.00011943 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.012 0.19675551 -0.00007224 0.00008755 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.012 0.26253992 0.00007816 -0.00007685 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.21866371 -0.00025896 0.00032610 -0.00000008 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.012 0.22348391 -0.00020102 0.00024161 -0.00000005 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.012 0.28926831 0.00007448 -0.00008378 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.22958738 0.00082197 -0.00096506 -0.00000079 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.012 0.23440758 -0.00026119 0.00031830 -0.00000008 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.012 0.25096516 0.00031216 -0.00041460 -0.00000013 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.012 0.25578537 0.00017311 -0.00022023 -0.00000004 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.012 0.26148994 -0.00029821 0.00040992 -0.00000012 VJAIM 1 Mu1.0002 Se1.028 In1.015 In1.012 0.26631015 0.00015817 -0.00021031 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.012 0.28773562 0.00000993 -0.00003786 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.015 In1.012 0.29255582 0.00017424 -0.00024144 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.15395518 0.00010973 -0.00011723 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.013 0.15877538 0.00001227 -0.00000814 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.013 0.22455979 0.00000027 0.00001569 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.18068358 -0.00042088 0.00040382 -0.00000017 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.013 0.18550378 0.00024573 -0.00024456 -0.00000006 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.013 0.25128818 0.00037903 -0.00042107 -0.00000016 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.19160725 -0.00012623 0.00011544 -0.00000001 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.013 0.19642745 -0.00001367 0.00001425 0.00000000 VJAIM 1 Mu1.0003 Se1.026 In1.015 In1.013 0.26221186 0.00006502 -0.00007688 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.013 0.21298503 0.00010928 -0.00010765 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.013 0.21780524 -0.00000377 0.00000169 0.00000000 VJAIM 1 Mu1.0003 Se1.027 In1.015 In1.013 0.28358964 -0.00013781 0.00015688 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.013 0.22350982 0.00012658 -0.00013676 -0.00000002 VJAIM 1 Mu1.0002 Se1.028 In1.015 In1.013 0.22833002 -0.00003115 0.00004104 0.00000000 VJAIM 1 Mu1.0003 Se1.028 In1.015 In1.013 0.29411442 -0.00031980 0.00037846 -0.00000012 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.013 0.24975549 0.00003149 -0.00000995 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.015 In1.013 0.25457569 -0.00000685 0.00000467 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.015 In1.013 0.26437562 -0.00045916 0.00051705 -0.00000024 VJAIM 1 Mu1.0002 Se1.030 In1.015 In1.013 0.26919582 0.00016632 -0.00018334 -0.00000003 VJAIM 1 Mu1.0001 Se1.031 In1.015 In1.013 0.27558325 -0.00013254 0.00015650 -0.00000002 VJAIM 1 Mu1.0002 Se1.031 In1.015 In1.013 0.28040346 0.00037498 -0.00050421 -0.00000019 VJAIM 1 Mu1.0001 Se1.032 In1.015 In1.013 0.29782577 -0.00040350 0.00052255 -0.00000021 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.14856802 -0.00050503 0.00042732 -0.00000022 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.014 0.15338822 -0.00012143 0.00010530 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.014 0.21917263 -0.00015795 0.00018436 -0.00000003 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.17529642 0.00007526 -0.00009165 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.014 0.18011662 -0.00039853 0.00039580 -0.00000016 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.014 0.24590102 -0.00001905 0.00003110 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.18622009 -0.00090846 0.00092414 -0.00000084 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.014 0.19104029 0.00078390 -0.00083258 -0.00000065 VJAIM 1 Mu1.0003 Se1.026 In1.015 In1.014 0.25682470 -0.00076019 0.00085966 -0.00000065 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.014 0.20759787 0.00069524 -0.00074572 -0.00000052 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.014 0.21241808 0.00031175 -0.00033100 -0.00000010 VJAIM 1 Mu1.0003 Se1.027 In1.015 In1.014 0.27820248 0.00015643 -0.00018168 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.014 0.21812265 0.00015707 -0.00012283 -0.00000002 VJAIM 1 Mu1.0002 Se1.028 In1.015 In1.014 0.22294286 0.00028175 -0.00032810 -0.00000009 VJAIM 1 Mu1.0003 Se1.028 In1.015 In1.014 0.28872726 0.00008910 -0.00010778 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.014 0.24436833 0.00033409 -0.00037204 -0.00000012 VJAIM 1 Mu1.0002 Se1.029 In1.015 In1.014 0.24918853 0.00027171 -0.00031449 -0.00000009 VJAIM 1 Mu1.0001 Se1.030 In1.015 In1.014 0.25898846 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Mu1.0001 Se1.026 In1.016 In1.010 0.27470667 0.00013761 -0.00019922 -0.00000003 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.010 0.27952687 -0.00008135 0.00001145 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.010 0.29608445 -0.00027432 0.00034267 -0.00000009 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.21781412 -0.00076025 0.00085027 -0.00000065 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.011 0.22263432 -0.00145433 0.00167366 -0.00000243 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.011 0.28841872 -0.00029455 0.00035138 -0.00000010 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.011 0.24454251 -0.00007288 0.00008520 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.011 0.24936272 -0.00021027 0.00025175 -0.00000005 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.011 0.25546619 0.00000799 -0.00000788 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.011 0.26028639 0.00008030 -0.00008883 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.011 0.27684397 0.00009290 -0.00012301 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.016 In1.011 0.28166418 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Mu1.0002 Se1.027 In1.016 In1.013 0.18093557 0.00057235 -0.00062132 -0.00000036 VJAIM 1 Mu1.0003 Se1.027 In1.016 In1.013 0.24671997 0.00006514 -0.00007744 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.18664014 -0.00010697 0.00011775 -0.00000001 VJAIM 1 Mu1.0002 Se1.028 In1.016 In1.013 0.19146035 -0.00033393 0.00037357 -0.00000012 VJAIM 1 Mu1.0003 Se1.028 In1.016 In1.013 0.25724475 -0.00046204 0.00054125 -0.00000025 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.013 0.21288581 0.00012200 -0.00013868 -0.00000002 VJAIM 1 Mu1.0002 Se1.029 In1.016 In1.013 0.21770602 0.00034277 -0.00041321 -0.00000014 VJAIM 1 Mu1.0003 Se1.029 In1.016 In1.013 0.28349042 -0.00004051 0.00005347 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.013 0.22750595 0.00004716 -0.00003514 0.00000000 VJAIM 1 Mu1.0002 Se1.030 In1.016 In1.013 0.23232615 0.00038638 -0.00041067 -0.00000016 VJAIM 1 Mu1.0003 Se1.030 In1.016 In1.013 0.29811055 -0.00012835 0.00015076 -0.00000002 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.013 0.23871358 0.00001840 -0.00000400 0.00000000 VJAIM 1 Mu1.0002 Se1.031 In1.016 In1.013 0.24353378 0.00026528 -0.00030356 -0.00000008 VJAIM 1 Mu1.0001 Se1.032 In1.016 In1.013 0.26095610 -0.00009485 0.00012622 -0.00000001 VJAIM 1 Mu1.0002 Se1.032 In1.016 In1.013 0.26577631 -0.00026071 0.00037567 -0.00000010 VJAIM 1 Mu1.0001 Se1.033 In1.016 In1.013 0.27358486 0.00010365 -0.00016547 -0.00000002 VJAIM 1 Mu1.0002 Se1.033 In1.016 In1.013 0.27840507 0.00001431 -0.00006962 0.00000000 VJAIM 1 Mu1.0001 Se1.034 In1.016 In1.013 0.28474308 -0.00024877 0.00032101 -0.00000008 VJAIM 1 Mu1.0002 Se1.034 In1.016 In1.013 0.28956329 -0.00027230 0.00033555 -0.00000009 VJAIM 1 Mu1.0001 Se1.035 In1.016 In1.013 0.28953503 -0.00035036 0.00046338 -0.00000016 VJAIM 1 Mu1.0002 Se1.035 In1.016 In1.013 0.29435523 -0.00053426 0.00071709 -0.00000038 VJAIM 1 Mu1.0001 Se1.036 In1.016 In1.013 0.29994726 0.00005983 -0.00008335 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.11169835 0.00018863 -0.00012330 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.014 0.11651855 -0.00004054 0.00003346 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.014 0.18230295 -0.00005004 0.00008127 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.13842674 0.00015078 -0.00012405 -0.00000002 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.014 0.14324695 0.00011822 -0.00009248 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.016 In1.014 0.20903135 0.00052512 -0.00056280 -0.00000030 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.14935042 0.00052285 -0.00045639 -0.00000024 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.014 0.15417062 0.00069002 -0.00065284 -0.00000045 VJAIM 1 Mu1.0003 Se1.026 In1.016 In1.014 0.21995502 0.00051376 -0.00054365 -0.00000028 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.17072820 -0.00038441 0.00038614 -0.00000015 VJAIM 1 Mu1.0002 Se1.027 In1.016 In1.014 0.17554841 0.00008361 -0.00008313 -0.00000001 VJAIM 1 Mu1.0003 Se1.027 In1.016 In1.014 0.24133281 -0.00015955 0.00018425 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.18125298 0.00011258 -0.00013416 -0.00000002 VJAIM 1 Mu1.0002 Se1.028 In1.016 In1.014 0.18607319 0.00035738 -0.00038359 -0.00000014 VJAIM 1 Mu1.0003 Se1.028 In1.016 In1.014 0.25185759 0.00017357 -0.00021062 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.20749865 -0.00020209 0.00020843 -0.00000004 VJAIM 1 Mu1.0002 Se1.029 In1.016 In1.014 0.21231886 0.00005263 -0.00006146 0.00000000 VJAIM 1 Mu1.0003 Se1.029 In1.016 In1.014 0.27810326 -0.00017552 0.00016989 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.22211878 0.00051929 -0.00058772 -0.00000031 VJAIM 1 Mu1.0002 Se1.030 In1.016 In1.014 0.22693899 0.00033210 -0.00037703 -0.00000013 VJAIM 1 Mu1.0003 Se1.030 In1.016 In1.014 0.29272339 0.00063092 -0.00075451 -0.00000048 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.014 0.23332642 -0.00018970 0.00024700 -0.00000005 VJAIM 1 Mu1.0002 Se1.031 In1.016 In1.014 0.23814662 -0.00093943 0.00123874 -0.00000116 VJAIM 1 Mu1.0001 Se1.032 In1.016 In1.014 0.25556894 0.00008104 -0.00007541 -0.00000001 VJAIM 1 Mu1.0002 Se1.032 In1.016 In1.014 0.26038915 -0.00003836 0.00010338 0.00000000 VJAIM 1 Mu1.0001 Se1.033 In1.016 In1.014 0.26819770 -0.00062021 0.00082611 -0.00000051 VJAIM 1 Mu1.0002 Se1.033 In1.016 In1.014 0.27301791 -0.00010649 0.00012724 -0.00000001 VJAIM 1 Mu1.0001 Se1.034 In1.016 In1.014 0.27935592 0.00061218 -0.00077077 -0.00000047 VJAIM 1 Mu1.0002 Se1.034 In1.016 In1.014 0.28417613 0.00029547 -0.00042309 -0.00000013 VJAIM 1 Mu1.0001 Se1.035 In1.016 In1.014 0.28414787 0.00021930 -0.00030931 -0.00000007 VJAIM 1 Mu1.0002 Se1.035 In1.016 In1.014 0.28896807 -0.00067898 0.00088123 -0.00000060 VJAIM 1 Mu1.0001 Se1.036 In1.016 In1.014 0.29456010 -0.00045965 0.00057316 -0.00000026 VJAIM 1 Mu1.0002 Se1.036 In1.016 In1.014 0.29938031 -0.00160911 0.00203384 -0.00000327 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.09198329 0.00028504 -0.00014661 -0.00000004 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.015 0.09680349 -0.00016897 0.00010120 -0.00000002 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.015 0.16258789 0.00000929 -0.00002370 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.11871169 0.00028354 -0.00020878 -0.00000006 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.015 0.12353189 0.00010481 -0.00008026 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.016 In1.015 0.18931629 -0.00057195 0.00057464 -0.00000033 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.12963536 0.00036037 -0.00026449 -0.00000010 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.015 0.13445556 -0.00027795 0.00021556 -0.00000006 VJAIM 1 Mu1.0003 Se1.026 In1.016 In1.015 0.20023996 0.00021786 -0.00022671 -0.00000005 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.15101314 -0.00047633 0.00041353 -0.00000020 VJAIM 1 Mu1.0002 Se1.027 In1.016 In1.015 0.15583335 0.00031017 -0.00029356 -0.00000009 VJAIM 1 Mu1.0003 Se1.027 In1.016 In1.015 0.22161775 0.00002576 -0.00002118 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.16153792 -0.00042876 0.00039276 -0.00000017 VJAIM 1 Mu1.0002 Se1.028 In1.016 In1.015 0.16635813 -0.00028228 0.00029386 -0.00000008 VJAIM 1 Mu1.0003 Se1.028 In1.016 In1.015 0.23214253 0.00045258 -0.00049874 -0.00000023 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.18778359 -0.00026901 0.00023455 -0.00000006 VJAIM 1 Mu1.0002 Se1.029 In1.016 In1.015 0.19260380 0.00018944 -0.00019823 -0.00000004 VJAIM 1 Mu1.0003 Se1.029 In1.016 In1.015 0.25838820 0.00034002 -0.00037694 -0.00000013 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.20240373 0.00072935 -0.00076411 -0.00000056 VJAIM 1 Mu1.0002 Se1.030 In1.016 In1.015 0.20722393 0.00004905 -0.00006224 0.00000000 VJAIM 1 Mu1.0003 Se1.030 In1.016 In1.015 0.27300833 -0.00058565 0.00068577 -0.00000040 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.21361136 0.00014021 -0.00017016 -0.00000002 VJAIM 1 Mu1.0002 Se1.031 In1.016 In1.015 0.21843156 -0.00070887 0.00084827 -0.00000060 VJAIM 1 Mu1.0003 Se1.031 In1.016 In1.015 0.28421597 0.00109775 -0.00128809 -0.00000141 VJAIM 1 Mu1.0001 Se1.032 In1.016 In1.015 0.23585388 0.00047722 -0.00058585 -0.00000028 VJAIM 1 Mu1.0002 Se1.032 In1.016 In1.015 0.24067409 0.00036799 -0.00055825 -0.00000021 VJAIM 1 Mu1.0001 Se1.033 In1.016 In1.015 0.24848265 -0.00090365 0.00116208 -0.00000105 VJAIM 1 Mu1.0002 Se1.033 In1.016 In1.015 0.25330285 0.00011226 -0.00014120 -0.00000002 VJAIM 1 Mu1.0001 Se1.034 In1.016 In1.015 0.25964086 0.00070350 -0.00080868 -0.00000057 VJAIM 1 Mu1.0002 Se1.034 In1.016 In1.015 0.26446107 -0.00095540 0.00118918 -0.00000114 VJAIM 1 Mu1.0001 Se1.035 In1.016 In1.015 0.26443281 0.00094410 -0.00117716 -0.00000111 VJAIM 1 Mu1.0002 Se1.035 In1.016 In1.015 0.26925302 0.00023979 -0.00032168 -0.00000008 VJAIM 1 Mu1.0001 Se1.036 In1.016 In1.015 0.27484504 0.00065788 -0.00079815 -0.00000053 VJAIM 1 Mu1.0002 Se1.036 In1.016 In1.015 0.27966525 -0.00003739 0.00000495 0.00000000 VJAIM 1 Mu1.0001 Se1.037 In1.016 In1.015 0.28785922 -0.00088229 0.00111359 -0.00000098 VJAIM 1 Mu1.0002 Se1.037 In1.016 In1.015 0.29267942 0.00017858 -0.00027574 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.009 0.27300539 0.00022462 -0.00028413 -0.00000006 VJAIM 1 Mu1.0002 Se1.024 In1.017 In1.009 0.27782560 -0.00049225 0.00058427 -0.00000029 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.009 0.29973379 0.00010526 -0.00011183 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.21981053 0.00004126 -0.00003252 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.017 In1.010 0.22463074 -0.00002210 0.00001777 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.017 In1.010 0.29041514 -0.00027271 0.00028573 -0.00000008 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.010 0.24653893 -0.00005307 0.00005498 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.017 In1.010 0.25135914 0.00011695 -0.00013892 -0.00000002 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.010 0.25746260 0.00003297 -0.00003129 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.017 In1.010 0.26228281 0.00005283 -0.00013985 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.010 0.27884039 -0.00010740 0.00012816 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.017 In1.010 0.28366059 0.00005216 -0.00004955 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.010 0.28936517 0.00000803 -0.00005020 0.00000000 VJAIM 1 Mu1.0002 Se1.028 In1.017 In1.010 0.29418537 0.00037696 -0.00038543 -0.00000015 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.20057005 0.00062382 -0.00065662 -0.00000041 VJAIM 1 Mu1.0002 Se1.024 In1.017 In1.011 0.20539026 -0.00127156 0.00137123 -0.00000174 VJAIM 1 Mu1.0003 Se1.024 In1.017 In1.011 0.27117466 0.00040562 -0.00047646 -0.00000019 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.011 0.22729845 0.00006874 -0.00007832 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.017 In1.011 0.23211865 -0.00022185 0.00024428 -0.00000005 VJAIM 1 Mu1.0003 Se1.025 In1.017 In1.011 0.29790306 0.00008227 -0.00010014 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.011 0.23822212 0.00001282 -0.00000867 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.017 In1.011 0.24304232 -0.00012534 0.00012701 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.011 0.25959991 -0.00015486 0.00018768 -0.00000003 VJAIM 1 Mu1.0002 Se1.027 In1.017 In1.011 0.26442011 -0.00001970 0.00001261 0.00000000 VJAIM 1 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0.00066661 -0.00079848 -0.00000053 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.19685143 -0.00001637 -0.00001790 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.017 In1.012 0.20167163 0.00002727 -0.00002772 0.00000000 VJAIM 1 Mu1.0003 Se1.027 In1.017 In1.012 0.26745603 0.00056513 -0.00063679 -0.00000036 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.20737621 -0.00025667 0.00027462 -0.00000007 VJAIM 1 Mu1.0002 Se1.028 In1.017 In1.012 0.21219641 0.00045576 -0.00055608 -0.00000025 VJAIM 1 Mu1.0003 Se1.028 In1.017 In1.012 0.27798081 0.00040643 -0.00048654 -0.00000020 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.012 0.23362188 -0.00013309 0.00014827 -0.00000002 VJAIM 1 Mu1.0002 Se1.029 In1.017 In1.012 0.23844208 0.00010693 -0.00013283 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.012 0.24824201 0.00006089 -0.00004037 0.00000000 VJAIM 1 Mu1.0002 Se1.030 In1.017 In1.012 0.25306221 0.00005761 -0.00007708 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.012 0.25944964 -0.00011173 0.00010188 -0.00000001 VJAIM 1 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In1.015 0.26426206 0.00055787 -0.00081132 -0.00000045 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.015 0.26908227 -0.00133427 0.00169874 -0.00000227 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.015 0.29026890 0.00052300 -0.00064999 -0.00000034 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.015 0.29508910 0.00024160 -0.00030553 -0.00000007 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.14689058 -0.00059946 0.00051495 -0.00000031 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.016 0.15171078 -0.00090181 0.00082829 -0.00000075 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.016 0.21749518 0.00018896 -0.00020345 -0.00000004 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.17796143 -0.00021955 0.00019928 -0.00000004 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.016 0.18278164 0.00045564 -0.00045973 -0.00000021 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.016 0.24856604 -0.00032234 0.00036399 -0.00000012 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.016 0.22739239 -0.00036624 0.00048996 -0.00000018 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.016 0.23221259 -0.00029331 0.00048093 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In1.017 0.20025112 0.00025005 -0.00026364 -0.00000007 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.16071737 0.00047087 -0.00042203 -0.00000020 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.017 0.16553757 0.00017881 -0.00017767 -0.00000003 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.017 0.23132198 -0.00003186 0.00003534 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.21014832 0.00025414 -0.00032818 -0.00000008 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.017 0.21496853 -0.00108111 0.00131150 -0.00000142 VJAIM 1 Mu1.0003 Se2.016 In2.006 In1.017 0.28075293 0.00053641 -0.00067548 -0.00000036 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.017 0.23615516 0.00022804 -0.00025604 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.017 0.24097536 -0.00005795 0.00008774 -0.00000001 VJAIM 1 Mu1.0001 Se2.018 In2.006 In1.017 0.26301573 -0.00091609 0.00111728 -0.00000102 VJAIM 1 Mu1.0002 Se2.018 In2.006 In1.017 0.26783593 0.00054466 -0.00066013 -0.00000036 VJAIM 1 Mu1.0001 Se2.019 In2.006 In1.017 0.27054864 -0.00008792 0.00010511 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In1.013 0.22675335 0.00008919 -0.00008377 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.013 0.23157355 -0.00020007 0.00021445 -0.00000004 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.013 0.29735795 -0.00064332 0.00078402 -0.00000050 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.013 0.27618430 -0.00012947 0.00016058 -0.00000002 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.013 0.28100451 -0.00065706 0.00082543 -0.00000054 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.19029533 -0.00001333 0.00004663 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.014 0.19511553 -0.00052059 0.00054701 -0.00000028 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.014 0.26089994 -0.00145032 0.00167004 -0.00000242 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.22136619 0.00075097 -0.00085455 -0.00000064 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.014 0.22618639 0.00019619 -0.00023067 -0.00000005 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.014 0.29197079 0.00087925 -0.00112866 -0.00000099 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.014 0.27079714 0.00080641 -0.00104858 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In1.015 0.28190912 0.00016732 -0.00025267 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.13371060 0.00052233 -0.00040428 -0.00000021 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.016 0.13853080 0.00037487 -0.00031681 -0.00000012 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.016 0.20431521 0.00041029 -0.00042091 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.16478145 0.00049849 -0.00044613 -0.00000022 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.016 0.16960166 -0.00039339 0.00038814 -0.00000015 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.016 0.23538606 -0.00060009 0.00066952 -0.00000040 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.016 0.21421241 0.00003740 -0.00003813 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.016 0.21903261 -0.00078806 0.00088963 -0.00000070 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.016 0.28481702 -0.00131140 0.00156836 -0.00000206 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.016 0.24021925 0.00037928 -0.00048296 -0.00000018 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.016 0.24503945 0.00084461 -0.00114297 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In1.017 0.21814200 -0.00018746 0.00019678 -0.00000004 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.19696834 -0.00044202 0.00046099 -0.00000020 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.017 0.20178855 -0.00005865 0.00006767 0.00000000 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.017 0.26757295 -0.00035030 0.00040356 -0.00000014 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.017 0.22297518 -0.00021900 0.00027028 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.017 0.22779539 0.00062490 -0.00081749 -0.00000051 VJAIM 1 Mu1.0003 Se2.017 In2.007 In1.017 0.29357979 -0.00014112 0.00018880 -0.00000003 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.017 0.24983575 -0.00040425 0.00048830 -0.00000020 VJAIM 1 Mu1.0002 Se2.018 In2.007 In1.017 0.25465595 -0.00027144 0.00030467 -0.00000008 VJAIM 1 Mu1.0001 Se2.019 In2.007 In1.017 0.25736866 0.00014098 -0.00017873 -0.00000003 VJAIM 1 Mu1.0002 Se2.019 In2.007 In1.017 0.26218886 -0.00000631 0.00000784 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.007 In1.017 0.26468049 -0.00040241 0.00050356 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In1.012 0.26401541 -0.00022881 0.00030821 -0.00000007 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.22448166 -0.00016462 0.00018141 -0.00000003 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.012 0.22930187 0.00006075 -0.00007759 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.012 0.29508627 0.00061934 -0.00073859 -0.00000046 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.012 0.27391262 -0.00019422 0.00027046 -0.00000005 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.012 0.27873282 -0.00003870 0.00004356 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.012 0.29991945 0.00007026 -0.00008499 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.15543068 -0.00015885 0.00013379 -0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.013 0.16025088 -0.00022923 0.00019733 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.013 0.22603528 -0.00027732 0.00029784 -0.00000008 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.18650153 0.00013840 -0.00016007 -0.00000002 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.013 0.19132174 0.00047453 -0.00054907 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In1.014 0.18111437 -0.00047315 0.00049197 -0.00000023 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.014 0.18593458 0.00001768 -0.00003617 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.014 0.25171898 -0.00064715 0.00077611 -0.00000050 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.014 0.23054533 -0.00048653 0.00061378 -0.00000030 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.014 0.23536553 -0.00062470 0.00071590 -0.00000045 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.014 0.25655216 0.00004759 -0.00007585 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.014 0.26137237 0.00003350 -0.00005665 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.014 0.28341273 -0.00019122 0.00025362 -0.00000005 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.014 0.28823293 -0.00065707 0.00083537 -0.00000055 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.014 0.29094564 0.00026225 -0.00034072 -0.00000009 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.014 0.29576584 0.00057008 -0.00073340 -0.00000042 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.014 0.29825747 -0.00029290 0.00036839 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In1.015 0.26369767 0.00040218 -0.00049416 -0.00000020 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.015 0.26851788 0.00018497 -0.00022981 -0.00000004 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.015 0.27123058 -0.00003032 0.00004035 0.00000000 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.015 0.27605079 -0.00003618 0.00004527 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.015 0.27854241 0.00021245 -0.00029511 -0.00000006 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.015 0.28336261 0.00004186 -0.00002105 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.09345878 -0.00018780 0.00010139 -0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.016 0.09827899 -0.00024024 0.00013148 -0.00000003 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.016 0.16406339 -0.00022907 0.00020286 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.12452964 0.00000531 -0.00001623 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.016 0.12934984 0.00054905 -0.00046714 -0.00000026 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.016 0.19513425 0.00029782 -0.00029321 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In1.017 0.21711684 -0.00006743 0.00007874 -0.00000001 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.017 0.22193705 0.00007445 -0.00008522 -0.00000001 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.017 0.28772145 -0.00027899 0.00033811 -0.00000009 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.017 0.22442867 0.00037650 -0.00044223 -0.00000017 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.017 0.22924888 -0.00013985 0.00020474 -0.00000003 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.017 0.29503328 0.00015203 -0.00019672 -0.00000003 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.017 0.24836065 -0.00015302 0.00018153 -0.00000003 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.017 0.25318086 0.00005817 -0.00008777 -0.00000001 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.017 0.26850454 0.00001963 -0.00003080 0.00000000 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.017 0.27332475 -0.00011799 0.00014272 -0.00000002 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.017 0.27298938 0.00019419 -0.00022496 -0.00000004 VJAIM 1 Mu1.0002 Se2.023 In2.008 In1.017 0.27780959 0.00046360 -0.00058301 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In1.013 0.29163350 0.00007515 -0.00009369 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.13321218 0.00123725 -0.00096430 -0.00000119 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.014 0.13803239 0.00107606 -0.00087388 -0.00000094 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.014 0.20381679 0.00088351 -0.00091047 -0.00000080 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.16428304 0.00066079 -0.00061480 -0.00000041 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.014 0.16910324 -0.00101055 0.00096303 -0.00000097 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.014 0.23488765 -0.00058769 0.00064887 -0.00000038 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.21371399 -0.00032223 0.00034639 -0.00000011 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.014 0.21853420 -0.00158848 0.00180355 -0.00000286 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.014 0.28431860 -0.00119508 0.00144778 -0.00000173 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.014 0.23972083 0.00057616 -0.00065466 -0.00000038 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.014 0.24454104 0.00073482 -0.00089086 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In2.009 In1.015 0.21517259 0.00008688 -0.00008863 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.19399894 -0.00007645 0.00007133 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.015 0.19881914 0.00032056 -0.00034173 -0.00000011 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.015 0.26460354 0.00017034 -0.00019285 -0.00000003 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.015 0.22000577 -0.00035183 0.00038120 -0.00000013 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.015 0.22482598 -0.00010861 0.00012986 -0.00000001 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.015 0.29061038 -0.00011549 0.00013563 -0.00000002 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.015 0.24686634 0.00020017 -0.00024035 -0.00000005 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.015 0.25168654 0.00031159 -0.00036913 -0.00000012 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.015 0.25439925 -0.00027754 0.00032939 -0.00000009 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.015 0.25921945 -0.00008388 0.00010449 -0.00000001 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.015 0.26171108 0.00056599 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Se2.016 In2.009 In1.016 0.22773387 0.00158693 -0.00173835 -0.00000276 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.18313610 -0.00000736 0.00002248 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.016 0.18795630 0.00003711 -0.00004563 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.016 0.25374071 -0.00084529 0.00098646 -0.00000083 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.016 0.20999666 -0.00055971 0.00059350 -0.00000033 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.016 0.21481687 0.00013644 -0.00014688 -0.00000002 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.016 0.28060127 0.00174838 -0.00204977 -0.00000358 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.016 0.21752958 -0.00021260 0.00023368 -0.00000005 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.016 0.22234978 -0.00099291 0.00113986 -0.00000113 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.016 0.28813418 -0.00017645 0.00021761 -0.00000004 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.016 0.22484140 -0.00002265 0.00001291 0.00000000 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.016 0.22966161 -0.00006135 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Se2.015 In2.009 In1.017 0.09527445 -0.00028342 0.00017139 -0.00000005 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.017 0.16105885 0.00048298 -0.00043040 -0.00000021 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.13988520 0.00008280 -0.00008015 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.017 0.14470540 -0.00014755 0.00012884 -0.00000002 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.017 0.21048980 0.00069379 -0.00073950 -0.00000051 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.16589203 -0.00018672 0.00018057 -0.00000003 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.017 0.17071224 0.00017583 -0.00017286 -0.00000003 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.017 0.23649664 -0.00043082 0.00049281 -0.00000021 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.19275260 -0.00048314 0.00051211 -0.00000025 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.017 0.19757280 -0.00005564 0.00005035 0.00000000 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.017 0.26335721 0.00073530 -0.00084807 -0.00000062 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.20028551 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Mu2.0001 Se1.024 In2.005 In1.014 0.22221922 -0.00011754 0.00013745 -0.00000002 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.014 0.29112394 -0.00007191 0.00008850 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.24894762 -0.00008482 0.00011110 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.25987129 0.00053243 -0.00063157 -0.00000034 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.28124907 0.00013786 -0.00015250 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.29177385 -0.00029086 0.00033281 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.20250416 0.00007906 -0.00010159 -0.00000001 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.015 0.27140888 -0.00021219 0.00026276 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.22923256 0.00014841 -0.00018129 -0.00000003 VJAIM 2 Mu2.0002 Se1.025 In2.005 In1.015 0.29813728 -0.00053108 0.00064199 -0.00000034 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.24015623 0.00013317 -0.00017934 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26153401 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Mu2.0001 Se1.029 In2.005 In1.016 0.26143479 -0.00014021 0.00016516 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.016 0.27605493 0.00019895 -0.00020545 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.016 0.28726256 0.00012668 -0.00016669 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14839042 0.00012682 -0.00011241 -0.00000001 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.017 0.21729515 -0.00020016 0.00024754 -0.00000005 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.17511882 0.00000050 0.00000590 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.005 In1.017 0.24402354 0.00013427 -0.00021705 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.18604249 0.00003112 -0.00004362 0.00000000 VJAIM 2 Mu2.0002 Se1.026 In2.005 In1.017 0.25494722 0.00000852 -0.00004838 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.017 0.20742028 -0.00013040 0.00012631 -0.00000002 VJAIM 2 Mu2.0002 Se1.027 In2.005 In1.017 0.27632500 0.00078879 -0.00089847 -0.00000071 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.017 0.21794506 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Mu2.0001 Se1.026 In2.006 In1.012 0.24647328 0.00043590 -0.00052524 -0.00000023 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.26785107 0.00014547 -0.00015377 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.27837585 -0.00008049 0.00015233 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17084108 0.00012345 -0.00013062 -0.00000002 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.013 0.23974581 0.00048508 -0.00057193 -0.00000028 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.013 0.19756948 -0.00037514 0.00040199 -0.00000015 VJAIM 2 Mu2.0002 Se1.025 In2.006 In1.013 0.26647421 -0.00069363 0.00078106 -0.00000054 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.013 0.20849315 0.00017925 -0.00020129 -0.00000004 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.013 0.27739788 -0.00000391 -0.00000706 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.013 0.22987094 -0.00005387 0.00006161 0.00000000 VJAIM 2 Mu2.0002 Se1.027 In2.006 In1.013 0.29877566 -0.00041648 0.00051943 -0.00000022 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24039572 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Mu2.0002 Se1.034 In2.009 In1.017 0.25792430 0.00118209 -0.00136210 -0.00000161 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19381152 -0.00053999 0.00058039 -0.00000031 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26271625 -0.00082144 0.00096107 -0.00000079 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20422375 -0.00009758 0.00009664 -0.00000001 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27312848 0.00010451 -0.00014103 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21723793 0.00027884 -0.00031509 -0.00000009 VJAIM 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28614266 0.00069432 -0.00082592 -0.00000057 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23089248 0.00029745 -0.00035159 -0.00000010 VJAIM 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29979721 0.00060382 -0.00073342 -0.00000044 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23533630 0.00005562 -0.00006931 0.00000000 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25210808 0.00012094 -0.00015510 -0.00000002 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27243688 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Mu2.0001 Se2.014 In1.016 In1.013 0.15430821 -0.00001170 0.00000860 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22321294 0.00002106 -0.00002867 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18537907 0.00011108 -0.00012027 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25428379 0.00023831 -0.00026748 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23481002 0.00003112 -0.00003809 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26081686 0.00011341 -0.00012632 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28767743 0.00014154 -0.00016930 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29521034 -0.00001992 0.00002881 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.14892105 -0.00027796 0.00024329 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.21782578 -0.00029590 0.00032333 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17999191 -0.00010635 0.00010927 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24889663 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Mu2.0001 Se2.019 In1.017 In1.013 0.27796627 -0.00005892 0.00007081 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28527810 -0.00008736 0.00011471 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.13167699 0.00021240 -0.00016881 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.20058171 -0.00004834 0.00004770 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.16274784 0.00016915 -0.00015031 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.23165257 0.00006809 -0.00007753 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.21217880 -0.00009153 0.00009630 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.28108352 -0.00043485 0.00052444 -0.00000023 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.23818563 0.00009133 -0.00010964 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.26504620 -0.00032906 0.00040948 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.27257911 -0.00016523 0.00021484 -0.00000004 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.27989094 -0.00016891 0.00021139 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11196193 -0.00026767 0.00018283 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.18086665 -0.00031744 0.00030263 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.14303278 -0.00042299 0.00035631 -0.00000015 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.21193751 0.00044956 -0.00047516 -0.00000021 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19246374 0.00018046 -0.00019083 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.26136846 0.00068320 -0.00079594 -0.00000054 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21847057 -0.00003658 0.00003964 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28737530 -0.00024734 0.00031578 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24533114 0.00051686 -0.00062102 -0.00000032 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25286405 0.00020888 -0.00026010 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.26017588 0.00040729 -0.00049754 -0.00000020 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.28410786 -0.00038129 0.00047435 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07509225 0.00021836 -0.00010274 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14399698 0.00012029 -0.00010100 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10616311 0.00031256 -0.00020506 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17506783 -0.00013277 0.00011583 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15559407 -0.00010864 0.00009847 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22449879 -0.00074820 0.00081206 -0.00000061 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18160090 0.00002680 -0.00002465 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25050563 0.00013582 -0.00016607 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20846147 -0.00038486 0.00041829 -0.00000016 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27736619 -0.00036111 0.00044023 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21599438 -0.00016952 0.00019019 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28489910 -0.00049544 0.00059667 -0.00000030 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22330621 -0.00026472 0.00030384 -0.00000008 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29221093 -0.00054174 0.00066459 -0.00000036 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24723819 0.00027370 -0.00032099 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26738208 0.00042111 -0.00052604 -0.00000022 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27186692 -0.00045633 0.00055346 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25741145 -0.00076431 0.00093029 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28848231 -0.00038426 0.00050930 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.24423147 -0.00075939 0.00093591 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27530233 -0.00038606 0.00051498 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18746618 -0.00098720 0.00101007 -0.00000100 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25637090 -0.00093292 0.00107781 -0.00000101 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21853703 -0.00019298 0.00017323 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28744176 -0.00025867 0.00030035 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26796799 -0.00035964 0.00051711 -0.00000019 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29397482 -0.00052170 0.00076003 -0.00000040 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27356487 0.00000012 -0.00003035 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20397966 0.00056271 -0.00062940 -0.00000035 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27288438 0.00069558 -0.00086782 -0.00000060 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23505051 0.00038748 -0.00047259 -0.00000018 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28448147 0.00005816 0.00000058 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14721436 0.00058894 -0.00049761 -0.00000029 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21611909 0.00066470 -0.00067503 -0.00000045 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17828522 -0.00018176 0.00021888 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24718994 -0.00029745 0.00037857 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22771617 0.00022681 -0.00027036 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29662090 0.00013000 -0.00007867 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25372301 0.00011221 -0.00014815 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28058358 -0.00072319 0.00090707 -0.00000066 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28811649 -0.00013731 0.00017354 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29542832 0.00021123 -0.00026392 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13403438 -0.00010674 0.00009507 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20293911 -0.00010778 0.00009906 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16510524 -0.00013964 0.00012524 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23400996 -0.00015244 0.00016793 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21453619 -0.00015716 0.00022451 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28344092 -0.00006806 0.00004698 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24054303 -0.00027535 0.00036698 -0.00000010 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26740360 0.00009168 -0.00011079 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27493651 0.00010518 -0.00013276 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28224834 -0.00059200 0.00073307 -0.00000043 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25673354 -0.00073532 0.00090601 -0.00000067 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28780439 0.00064015 -0.00081230 -0.00000052 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18714832 0.00024649 -0.00028202 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25605305 -0.00043965 0.00049921 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21821918 -0.00003047 0.00005153 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28712390 0.00020092 -0.00023676 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26765014 0.00031654 -0.00036908 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29365697 -0.00007927 0.00008031 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.13038303 -0.00109877 0.00084839 -0.00000093 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19928775 -0.00147954 0.00149389 -0.00000221 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16145389 -0.00065597 0.00060244 -0.00000040 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.23035861 0.00085055 -0.00093043 -0.00000079 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21088484 0.00023878 -0.00025102 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27978957 0.00157910 -0.00191362 -0.00000302 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23689168 -0.00057634 0.00066237 -0.00000038 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26375224 0.00140679 -0.00172467 -0.00000243 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27128515 0.00080205 -0.00102582 -0.00000082 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27859698 0.00024889 -0.00030058 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11720305 0.00057125 -0.00040163 -0.00000023 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18610777 0.00001371 -0.00001202 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14827391 -0.00002035 0.00000953 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21717863 -0.00000461 0.00000371 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19770486 0.00009762 -0.00010471 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26660959 -0.00010470 0.00012557 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22371170 0.00041981 -0.00046236 -0.00000019 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29261642 0.00004023 -0.00004972 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25057226 -0.00031577 0.00036955 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25810517 -0.00028959 0.00035484 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26541700 -0.00041847 0.00050763 -0.00000021 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28934898 -0.00012354 0.00013737 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07695123 -0.00011400 0.00005286 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14585596 0.00024973 -0.00020204 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10802209 0.00024819 -0.00016616 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17692682 -0.00014003 0.00012988 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15745305 -0.00019187 0.00017289 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22635777 -0.00027849 0.00030730 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18345988 -0.00014840 0.00013931 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25236461 0.00014815 -0.00017520 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21032045 -0.00022269 0.00025362 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27922517 -0.00028803 0.00034208 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21785336 0.00001566 -0.00001862 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28675808 -0.00038884 0.00047629 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22516519 -0.00039264 0.00045750 -0.00000018 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29406991 -0.00021918 0.00027041 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24909717 0.00034300 -0.00040826 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26924106 -0.00064788 0.00080222 -0.00000052 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27372590 0.00011727 -0.00013464 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9967 1.9914 1.9910 1.9903 1.9899 1.9892 1.9889 1.9879 1.9873 1 FE1 1s 0.0327 0.4133 0.0211 0.0024 0.0015 0.0966 -0.0062 0.0304 -0.0064 0.0386 2 FE1 1s 0.0575 0.7256 0.0354 0.0059 0.0019 0.1797 -0.0115 0.0540 -0.0122 0.0709 3 FE1 1s 0.0360 0.4857 0.0422 0.0120 0.0029 0.1465 -0.0093 0.0576 -0.0090 0.0706 4 FE1 1s 0.0151 0.0262 0.0456 -0.0330 -0.0182 -0.0231 -0.0078 -0.0501 -0.0242 0.0397 5 FE1 1s -0.0208 0.0047 -0.0804 -0.0775 0.1081 -0.0904 -0.0128 0.1112 0.0996 -0.0791 6 FE1 1s 0.0062 -0.0082 0.0093 0.0251 0.0201 0.0275 0.0063 -0.0235 0.0201 0.0574 7 FE1 2px 0.0000 -0.0002 0.0010 0.0014 0.0661 0.0020 0.0272 -0.0023 -0.0031 -0.0669 8 FE1 2px 0.0003 -0.0011 0.0068 0.0079 0.4343 0.0136 0.1795 -0.0151 -0.0212 -0.4446 9 FE1 2px 0.0002 -0.0010 0.0057 0.0039 0.2256 0.0076 0.0913 -0.0079 -0.0284 -0.2476 10 FE1 2px -0.0005 0.0011 -0.0038 0.0155 0.0239 -0.0045 -0.0110 -0.0013 -0.0008 0.0035 11 FE1 2px -0.0008 0.0044 -0.0205 0.0271 0.1194 -0.0060 0.0844 -0.0048 0.1005 0.1021 12 FE1 2pz -0.0006 0.0010 -0.0935 -0.0262 -0.0002 -0.0087 -0.0007 0.0056 -0.0034 0.0272 13 FE1 2pz -0.0040 0.0064 -0.6173 -0.1736 -0.0012 -0.0577 -0.0049 0.0373 -0.0229 0.1820 14 FE1 2pz -0.0024 -0.0022 -0.3291 -0.0852 -0.0023 -0.0090 -0.0044 0.0242 -0.0145 0.1214 15 FE1 2pz -0.0126 0.0317 -0.0920 -0.0638 0.0182 -0.1116 0.0133 0.0354 0.0189 -0.1611 16 FE1 2pz -0.0013 0.0327 -0.0451 -0.0472 -0.0473 -0.0909 -0.0050 -0.0183 -0.0392 -0.1442 17 FE1 3d0 0.0105 -0.0364 0.1486 -0.6796 0.1298 0.1705 -0.0413 0.0602 -0.0452 0.0392 18 FE1 3d0 0.0058 -0.0106 0.0597 -0.2657 0.0533 0.0704 -0.0160 0.0214 -0.0156 0.0234 19 FE1 3d0 0.0192 -0.0137 0.0346 0.0028 -0.0599 0.0600 -0.0227 -0.0864 -0.0555 0.0402 20 FE1 3d1+ -0.0006 0.0023 -0.0107 0.0416 0.0026 -0.0097 0.0180 -0.0036 0.0349 0.0127 21 FE1 3d1+ -0.0003 0.0011 -0.0071 0.0218 0.0219 -0.0041 0.0218 -0.0023 0.0384 0.0236 22 FE1 3d1+ 0.0003 -0.0027 -0.0067 0.0239 0.1402 0.0158 0.0984 0.0042 0.1053 0.1443 23 FE1 3d2+ 0.0002 -0.0004 0.0021 -0.0074 -0.0105 -0.0003 -0.0098 0.0002 -0.0256 -0.0135 24 FE1 3d2+ -0.0002 -0.0002 0.0020 -0.0066 -0.0210 -0.0012 -0.0148 0.0004 -0.0276 -0.0219 25 FE1 3d2+ 0.0012 -0.0047 0.0113 0.0008 -0.0203 0.0141 0.0229 0.0028 -0.0428 0.0051 26 FE1 4f0 -0.0001 -0.0001 -0.0024 0.0006 0.0000 -0.0007 0.0002 -0.0002 0.0005 0.0014 27 FE1 4f1+ 0.0000 -0.0001 0.0005 0.0002 -0.0027 0.0001 -0.0015 0.0001 -0.0004 0.0026 28 FE1 4f2+ 0.0000 0.0001 -0.0001 -0.0005 -0.0009 -0.0002 0.0000 0.0000 0.0004 -0.0007 29 FE1 4f3+ 0.0000 0.0001 0.0005 0.0005 0.0000 -0.0004 0.0001 -0.0002 0.0001 0.0004 30 FE2 1s 0.4215 -0.0365 -0.0229 0.0284 -0.0043 0.0204 0.0022 0.0686 -0.0014 -0.0284 31 FE2 1s 0.7503 -0.0647 -0.0461 0.0593 -0.0090 0.0377 0.0042 0.1305 -0.0019 -0.0584 32 FE2 1s 0.4770 -0.0434 -0.0267 0.0360 -0.0052 0.0320 0.0042 0.1139 -0.0043 -0.0344 33 FE2 1s 0.0328 0.0030 0.0431 -0.1353 0.0439 -0.0682 -0.0037 -0.0446 0.0200 0.0179 34 FE2 1s 0.0103 -0.0049 0.0509 0.1042 -0.1254 0.0745 0.0131 -0.1140 -0.1060 0.0358 35 FE2 1s -0.0008 0.0112 -0.0184 -0.0210 -0.0144 -0.0338 -0.0027 0.0013 -0.0127 -0.0559 36 FE2 2px 0.0000 0.0000 -0.0006 0.0036 0.0193 -0.0043 -0.0832 0.0036 0.0400 -0.0107 37 FE2 2px 0.0002 -0.0001 -0.0041 0.0236 0.1275 -0.0283 -0.5502 0.0242 0.2659 -0.0712 38 FE2 2px 0.0000 0.0000 -0.0020 0.0127 0.0640 -0.0147 -0.2800 0.0120 0.1235 -0.0363 39 FE2 2px -0.0002 -0.0001 -0.0029 0.0055 0.0489 -0.0028 -0.0301 0.0039 0.0287 0.0300 40 FE2 2px 0.0008 0.0003 0.0004 -0.0015 -0.0038 -0.0064 -0.1016 0.0017 0.0412 -0.0354 41 FE2 2pz -0.0010 0.0015 0.0059 0.0146 -0.0015 -0.0472 0.0069 0.0798 0.0002 0.0107 42 FE2 2pz -0.0064 0.0102 0.0374 0.1006 -0.0107 -0.3129 0.0458 0.5277 0.0015 0.0712 43 FE2 2pz 0.0000 0.0046 0.0244 0.0478 -0.0042 -0.1606 0.0228 0.2536 0.0016 0.0468 44 FE2 2pz -0.0282 0.0133 0.0095 -0.1210 0.0284 -0.0684 0.0116 0.1484 -0.0013 -0.0913 45 FE2 2pz -0.0172 0.0066 0.0020 -0.0177 -0.0184 -0.0100 0.0041 0.0687 -0.0250 -0.0471 46 FE2 3d0 0.0019 -0.0006 0.0147 -0.0342 0.0071 0.0078 -0.0020 -0.0025 -0.0018 0.0077 47 FE2 3d0 0.0021 0.0019 0.0069 -0.0168 0.0021 -0.0049 -0.0002 -0.0064 -0.0012 -0.0058 48 FE2 3d0 -0.0205 0.0196 -0.0388 -0.0473 0.0344 -0.0635 0.0037 0.0533 0.0324 -0.0770 49 FE2 3d1+ -0.0001 0.0001 -0.0007 0.0029 0.0031 -0.0005 0.0164 -0.0016 -0.0333 0.0073 50 FE2 3d1+ 0.0002 0.0001 -0.0007 0.0012 0.0016 0.0006 0.0260 -0.0024 -0.0326 0.0084 51 FE2 3d1+ -0.0007 -0.0014 -0.0010 0.0014 0.0414 0.0096 0.1068 0.0046 -0.0067 0.0650 52 FE2 3d2+ -0.0001 0.0002 -0.0009 0.0044 -0.0016 -0.0009 0.0109 -0.0011 -0.0162 0.0062 53 FE2 3d2+ -0.0002 0.0001 -0.0008 0.0028 0.0005 0.0002 0.0187 -0.0003 -0.0153 0.0084 54 FE2 3d2+ 0.0023 0.0016 0.0024 -0.0096 -0.0718 -0.0069 -0.0262 -0.0143 -0.0684 -0.0614 55 FE2 4f0 0.0002 0.0000 0.0001 -0.0001 0.0000 0.0004 0.0003 -0.0001 -0.0003 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0003 0.0005 -0.0001 -0.0009 -0.0002 -0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0000 -0.0001 0.0004 0.0005 -0.0001 -0.0011 -0.0003 -0.0002 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0003 -0.0007 0.0001 -0.0005 0.0000 0.0004 0.0000 0.0001 59 H1 1s 0.0003 -0.0003 0.0082 -0.0140 0.0279 -0.0391 -0.0220 -0.0286 -0.0798 0.0390 60 H1 1s 0.0012 0.0011 -0.0159 0.0077 0.0469 -0.0072 -0.0050 -0.0196 0.0464 0.0305 61 H23 1s 0.0001 0.0006 0.0157 -0.0370 -0.0209 -0.0709 0.0247 -0.0514 0.0830 0.0049 62 H23 1s 0.0035 0.0022 -0.0203 -0.0088 -0.0515 -0.0186 0.0036 -0.0403 -0.0430 -0.0565 63 O1 1s -0.0148 -0.0168 -0.0621 -0.0084 -0.1533 0.2031 0.1066 0.0852 0.2796 -0.1406 64 O1 1s 0.0168 0.0202 0.0622 0.0438 0.2189 -0.2472 -0.1303 -0.0986 -0.2858 0.1925 65 O1 2px -0.0075 -0.0083 -0.0175 -0.0138 -0.0141 0.0101 0.0039 -0.0212 -0.0338 0.0182 66 O1 2px -0.0083 -0.0090 -0.0047 -0.0315 -0.0364 0.0246 0.0104 -0.0065 -0.0402 0.0009 67 O1 2px -0.0011 -0.0017 0.0233 -0.0434 -0.0575 0.0009 0.0018 0.0073 -0.0884 -0.0291 68 O1 2pz -0.0088 0.0162 -0.0159 0.1111 0.0071 -0.0371 0.0460 -0.0234 -0.0188 -0.0081 69 O1 2pz -0.0069 0.0125 -0.0128 0.0872 0.0157 -0.0286 0.0545 -0.0179 -0.0116 0.0043 70 O1 2pz 0.0214 -0.0198 0.0549 0.0623 -0.1170 0.0710 -0.0990 -0.0982 -0.0774 0.0145 71 O1 3d0 0.0002 0.0001 -0.0011 0.0014 -0.0008 0.0016 0.0003 0.0009 0.0045 -0.0019 72 O1 3d1+ 0.0006 -0.0007 0.0003 -0.0010 -0.0015 0.0002 -0.0037 0.0003 -0.0006 0.0007 73 O1 3d2+ 0.0006 0.0005 0.0031 -0.0019 0.0064 -0.0072 -0.0042 -0.0031 -0.0108 0.0058 74 O23 1s -0.0295 -0.0302 -0.1595 0.1689 0.1288 0.3292 -0.1269 0.1440 -0.2919 -0.0489 75 O23 1s 0.0355 0.0354 0.1810 -0.1750 -0.2043 -0.3985 0.1565 -0.1715 0.3018 0.0252 76 O23 2px 0.0080 0.0051 0.0308 -0.0405 0.0426 0.0075 -0.0241 0.0231 -0.0238 0.0164 77 O23 2px 0.0086 0.0055 0.0216 -0.0288 0.0120 -0.0062 -0.0124 0.0081 -0.0282 -0.0049 78 O23 2px 0.0039 -0.0028 0.0060 -0.0168 -0.1476 0.0079 0.0055 -0.0098 -0.1796 -0.1071 79 O23 2py 0.0133 0.0123 0.0394 -0.0114 -0.0330 -0.0080 0.0208 0.0356 -0.0281 0.0081 80 O23 2py 0.0145 0.0144 0.0194 -0.0006 -0.0441 -0.0339 0.0281 0.0126 -0.0204 -0.0145 81 O23 2py -0.0009 0.0004 -0.0276 0.0476 0.0267 0.0037 0.0137 0.0000 0.0264 0.0135 82 O23 2pz -0.0171 0.0310 -0.0228 0.1830 -0.0612 -0.0714 -0.0270 -0.0393 0.0391 -0.0259 83 O23 2pz -0.0143 0.0232 -0.0141 0.1363 -0.0587 -0.0555 -0.0433 -0.0259 0.0245 -0.0341 84 O23 2pz 0.0424 -0.0478 0.1039 0.1752 0.0040 0.1880 0.1008 -0.1882 -0.0070 0.3328 85 O23 3d2- 0.0010 0.0008 0.0062 -0.0073 -0.0029 -0.0106 0.0040 -0.0046 0.0101 0.0017 86 O23 3d1- -0.0011 0.0012 -0.0005 0.0014 -0.0022 -0.0011 -0.0039 -0.0001 -0.0002 -0.0042 87 O23 3d0 0.0003 0.0002 -0.0019 0.0024 0.0001 0.0032 -0.0004 0.0015 -0.0045 -0.0001 88 O23 3d1+ -0.0006 0.0006 -0.0001 0.0015 -0.0002 -0.0006 0.0000 -0.0001 0.0004 -0.0014 89 O23 3d2+ -0.0005 -0.0005 -0.0036 0.0048 0.0036 0.0061 -0.0030 0.0026 -0.0054 -0.0010 90 N12 1s 0.0018 0.0168 -0.0373 -0.0086 0.0431 -0.0473 0.0247 -0.0183 0.0407 -0.0159 91 N12 2px -0.0036 -0.0360 0.0865 0.0244 -0.1051 0.1104 -0.0582 0.0413 -0.0997 0.0356 92 N12 2px -0.0012 -0.0357 0.0930 -0.0013 -0.1879 0.1066 -0.1041 0.0287 -0.1564 -0.0389 93 N12 2py -0.0062 -0.0626 0.1510 0.0395 -0.1880 0.1920 -0.1041 0.0719 -0.1757 0.0575 94 N12 2py -0.0011 -0.0607 0.1464 0.0265 -0.1857 0.1866 -0.0944 0.0485 -0.1829 0.0554 95 N12 2pz -0.0048 -0.0515 0.1251 0.0151 -0.1505 0.1598 -0.0857 0.0597 -0.1445 0.0458 96 N12 2pz -0.0079 -0.0634 0.1528 0.0553 -0.1667 0.1892 -0.0986 0.0782 -0.1535 0.0769 97 N3 1s 0.0010 0.0078 -0.0115 -0.0179 -0.0460 -0.0252 -0.0220 -0.0085 -0.0375 -0.0663 98 N3 2px 0.0024 0.0190 -0.0296 -0.0562 -0.1206 -0.0656 -0.0586 -0.0217 -0.1007 -0.1793 99 N3 2px -0.0007 0.0117 -0.0153 -0.0468 -0.1417 -0.0499 -0.0689 -0.0030 -0.1192 -0.1825 100 N3 2pz -0.0043 -0.0364 0.0568 0.0950 0.2460 0.1283 0.1173 0.0420 0.2030 0.3550 101 N3 2pz -0.0065 -0.0466 0.0718 0.1288 0.3030 0.1575 0.1518 0.0563 0.2482 0.4410 102 N45 1s 0.0131 -0.0003 -0.0032 0.0163 0.0030 0.0001 -0.0290 -0.0565 0.0223 0.0123 103 N45 2px -0.0283 0.0009 0.0078 -0.0427 -0.0073 -0.0013 0.0691 0.1361 -0.0537 -0.0329 104 N45 2px -0.0277 0.0025 0.0026 -0.0436 0.0037 -0.0019 0.1380 0.1201 -0.0625 -0.0072 105 N45 2py -0.0489 0.0015 0.0136 -0.0742 -0.0140 -0.0018 0.1263 0.2349 -0.0973 -0.0567 106 N45 2py -0.0427 0.0059 0.0035 -0.0712 -0.0235 -0.0163 0.0973 0.1876 -0.0911 -0.0735 107 N45 2pz 0.0396 -0.0014 -0.0107 0.0585 0.0123 0.0012 -0.1040 -0.1881 0.0797 0.0454 108 N45 2pz 0.0440 0.0017 -0.0209 0.0851 0.0016 0.0008 -0.1187 -0.2318 0.0868 0.0409 109 N6 1s 0.0064 -0.0002 -0.0012 0.0064 -0.0079 0.0024 0.0283 -0.0301 -0.0181 0.0122 110 N6 2px 0.0276 -0.0009 -0.0058 0.0330 -0.0418 0.0124 0.1389 -0.1446 -0.0906 0.0595 111 N6 2px 0.0251 -0.0032 0.0006 0.0315 -0.0547 0.0201 0.1570 -0.1256 -0.1109 0.0590 112 N6 2pz 0.0192 -0.0007 -0.0039 0.0221 -0.0301 0.0085 0.0998 -0.0998 -0.0652 0.0412 113 N6 2pz 0.0211 0.0002 -0.0084 0.0332 -0.0206 0.0109 0.1175 -0.1169 -0.0594 0.0575 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9849 1.9848 1.9733 1.9726 1.9707 1.9678 1.9663 1.0027 1.0027 1 FE1 1s -0.0504 -0.0038 -0.0006 -0.0053 -0.0523 -0.0013 -0.0245 -0.0015 -0.0033 -0.0012 2 FE1 1s -0.0938 -0.0009 -0.0003 -0.0104 -0.1069 -0.0027 -0.0479 -0.0031 -0.0067 -0.0020 3 FE1 1s -0.0893 -0.0325 -0.0042 -0.0093 -0.0783 -0.0006 -0.0568 -0.0028 -0.0106 -0.0056 4 FE1 1s -0.0869 0.0330 0.0164 0.0254 0.0927 -0.0060 0.1861 0.0102 0.0390 0.0211 5 FE1 1s 0.2480 -0.0388 -0.1396 -0.0468 -0.1804 0.0177 -0.3706 0.0028 0.0232 -0.0066 6 FE1 1s -0.0389 0.0439 -0.0034 -0.0057 0.0001 0.0002 0.0184 0.0055 0.0063 0.0012 7 FE1 2px -0.0509 -0.0013 -0.0005 -0.0077 0.0001 0.0141 0.0006 0.0066 0.0006 -0.0008 8 FE1 2px -0.3384 -0.0085 -0.0031 -0.0530 0.0005 0.0970 0.0042 0.0455 0.0040 -0.0058 9 FE1 2px -0.1900 -0.0054 0.0016 -0.0188 -0.0005 0.0469 0.0014 0.0175 0.0007 -0.0008 10 FE1 2px 0.0037 0.0003 -0.0294 -0.0005 0.0052 -0.0565 0.0057 -0.0727 -0.0073 0.0063 11 FE1 2px 0.0982 -0.0004 0.0551 -0.0230 0.0002 -0.0044 -0.0002 0.0114 -0.0008 -0.0044 12 FE1 2pz -0.0392 -0.0137 -0.0010 0.0013 0.0165 0.0005 0.0028 0.0002 -0.0003 -0.0001 13 FE1 2pz -0.2620 -0.0921 -0.0069 0.0088 0.1139 0.0034 0.0195 0.0014 -0.0022 -0.0005 14 FE1 2pz -0.1727 -0.0537 -0.0045 0.0051 0.0611 0.0010 0.0210 0.0014 0.0013 0.0008 15 FE1 2pz 0.2382 -0.0489 -0.0046 -0.0181 -0.0434 0.0055 -0.1666 -0.0103 -0.0392 -0.0256 16 FE1 2pz 0.1095 -0.0020 0.0285 0.0110 0.0212 -0.0036 0.0167 -0.0089 -0.0178 -0.0052 17 FE1 3d0 0.0704 0.1474 0.0087 -0.0240 0.0074 -0.0654 0.3298 0.0353 0.0801 0.0601 18 FE1 3d0 0.0216 0.0683 0.0030 -0.0093 0.0037 -0.0253 0.1378 0.0151 0.0354 0.0245 19 FE1 3d0 -0.1540 0.1222 0.0323 0.0172 0.0168 -0.0123 0.1530 0.0005 0.0104 0.0143 20 FE1 3d1+ 0.0089 -0.0089 0.0018 -0.0316 0.0008 0.0554 -0.0202 0.0117 -0.1434 0.2381 21 FE1 3d1+ 0.0190 -0.0030 0.0030 -0.0228 0.0006 0.0275 -0.0090 0.0162 -0.0456 0.0755 22 FE1 3d1+ 0.0876 -0.0128 0.0776 -0.0049 -0.0023 0.0331 -0.0125 0.0528 0.0068 -0.0044 23 FE1 3d2+ -0.0083 0.0020 -0.0006 -0.0203 0.0029 -0.0507 0.0028 -0.0244 -0.1360 0.2823 24 FE1 3d2+ -0.0138 0.0014 -0.0052 -0.0179 0.0018 -0.0299 0.0026 -0.0179 -0.0417 0.0858 25 FE1 3d2+ -0.0272 -0.0135 0.0888 0.0349 -0.0009 -0.0138 -0.0110 -0.0047 -0.0047 0.0085 26 FE1 4f0 -0.0007 -0.0009 0.0000 0.0000 0.0006 0.0001 0.0011 0.0002 0.0006 0.0003 27 FE1 4f1+ 0.0019 0.0000 0.0000 0.0010 -0.0001 -0.0014 -0.0002 0.0009 0.0001 -0.0002 28 FE1 4f2+ 0.0000 0.0001 0.0000 0.0012 -0.0002 0.0022 0.0000 0.0003 -0.0001 0.0001 29 FE1 4f3+ -0.0005 -0.0005 0.0000 0.0001 0.0009 0.0000 0.0014 0.0001 0.0002 0.0002 30 FE2 1s 0.0339 -0.0737 -0.0044 -0.0013 -0.0331 -0.0028 0.0522 0.0039 0.0013 0.0006 31 FE2 1s 0.0693 -0.1435 -0.0094 -0.0027 -0.0706 -0.0059 0.1098 0.0081 0.0019 0.0007 32 FE2 1s 0.0424 -0.1324 -0.0041 -0.0017 -0.0443 -0.0055 0.0906 0.0071 0.0068 0.0041 33 FE2 1s 0.0286 0.0509 -0.0215 -0.0077 0.0736 0.0190 -0.3464 -0.0243 -0.0438 -0.0280 34 FE2 1s -0.2148 0.0312 0.1427 0.0412 0.1311 -0.0231 0.4139 -0.0014 -0.0259 0.0079 35 FE2 1s 0.0474 -0.0078 0.0069 0.0076 0.0031 0.0014 -0.0213 -0.0053 -0.0046 -0.0008 36 FE2 2px -0.0091 -0.0038 0.0591 -0.0076 0.0006 0.0009 0.0015 -0.0162 0.0003 -0.0007 37 FE2 2px -0.0606 -0.0258 0.3977 -0.0523 0.0040 0.0061 0.0104 -0.1128 0.0022 -0.0051 38 FE2 2px -0.0306 -0.0138 0.2131 -0.0162 0.0012 0.0042 0.0045 -0.0383 -0.0003 0.0003 39 FE2 2px 0.0237 0.0033 -0.0767 0.0396 -0.0058 0.0279 -0.0169 0.1343 0.0009 0.0092 40 FE2 2px -0.0247 0.0182 -0.2293 -0.0237 0.0029 -0.0215 0.0023 -0.0124 -0.0024 -0.0010 41 FE2 2pz -0.0186 0.0571 0.0036 -0.0002 -0.0137 0.0000 0.0105 0.0006 -0.0005 -0.0003 42 FE2 2pz -0.1243 0.3837 0.0243 -0.0013 -0.0948 -0.0002 0.0735 0.0039 -0.0037 -0.0024 43 FE2 2pz -0.0757 0.2180 0.0133 0.0002 -0.0373 0.0000 0.0393 0.0023 0.0054 0.0029 44 FE2 2pz 0.1585 -0.2466 -0.0062 -0.0156 0.0409 0.0058 -0.1881 -0.0122 -0.0446 -0.0261 45 FE2 2pz 0.0345 -0.1313 0.0199 0.0171 0.0233 0.0001 0.0319 -0.0059 -0.0080 0.0008 46 FE2 3d0 -0.0028 0.0102 0.0003 0.0007 0.0420 -0.0050 0.0748 0.0071 -0.7886 -0.4388 47 FE2 3d0 0.0092 0.0072 0.0027 0.0022 0.0248 -0.0009 0.0260 0.0023 -0.1892 -0.1048 48 FE2 3d0 0.1505 -0.0730 -0.0453 -0.0420 -0.0085 -0.0072 -0.0372 0.0056 0.0004 -0.0101 49 FE2 3d1+ 0.0068 -0.0040 0.0687 0.0576 -0.0041 -0.0148 -0.0091 0.0975 0.2026 -0.3766 50 FE2 3d1+ 0.0078 -0.0040 0.0809 0.0401 -0.0031 -0.0025 -0.0047 0.0579 0.0461 -0.0858 51 FE2 3d1+ 0.0460 -0.0237 0.2009 0.0445 -0.0062 0.0269 -0.0194 0.0574 -0.0051 0.0114 52 FE2 3d2+ 0.0046 -0.0029 0.0430 -0.0395 0.0035 -0.0065 -0.0052 0.0947 -0.3350 0.5816 53 FE2 3d2+ 0.0069 -0.0049 0.0521 -0.0280 0.0022 -0.0023 -0.0040 0.0577 -0.0753 0.1301 54 FE2 3d2+ -0.0418 0.0179 0.0253 0.0057 0.0013 -0.0030 0.0096 0.0490 0.0075 -0.0065 55 FE2 4f0 0.0001 0.0007 0.0008 0.0001 0.0003 -0.0001 0.0024 0.0003 0.0009 0.0006 56 FE2 4f1+ -0.0001 0.0003 -0.0008 0.0007 0.0000 -0.0016 -0.0001 0.0002 -0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0006 -0.0009 -0.0014 0.0002 -0.0010 -0.0001 0.0021 0.0005 -0.0007 58 FE2 4f3+ -0.0001 -0.0004 0.0000 0.0000 -0.0001 0.0001 -0.0018 -0.0001 -0.0002 -0.0001 59 H1 1s 0.0053 -0.0178 0.0026 -0.0586 -0.1278 0.1574 0.0499 -0.0767 -0.0032 -0.0112 60 H1 1s 0.0372 0.0314 -0.0614 -0.0318 -0.0530 0.0610 0.0320 -0.0340 0.0007 -0.0069 61 H23 1s -0.0527 -0.0433 -0.0056 0.0311 -0.2481 -0.1771 0.0513 0.0848 -0.0196 -0.0011 62 H23 1s -0.0108 0.0467 0.0645 0.0212 -0.1054 -0.0705 0.0289 0.0384 -0.0050 0.0044 63 O1 1s 0.0009 0.0857 0.0172 0.0122 -0.0015 0.0489 0.0118 -0.0305 -0.0016 -0.0055 64 O1 1s 0.0175 -0.1010 -0.0700 -0.0474 0.0144 -0.1018 -0.0247 0.0473 0.0076 0.0031 65 O1 2px 0.0106 -0.0024 0.0086 -0.1220 -0.2682 0.3361 0.1023 -0.1687 -0.0086 -0.0198 66 O1 2px -0.0098 -0.0128 0.0376 -0.0975 -0.2125 0.2815 0.0923 -0.1420 -0.0092 -0.0210 67 O1 2px -0.0396 -0.0275 0.0840 -0.0093 -0.0160 0.0553 0.0091 -0.0254 0.0019 -0.0031 68 O1 2pz 0.0014 -0.0340 0.0166 0.0221 0.0916 -0.2235 0.3035 -0.3845 0.0258 0.0330 69 O1 2pz 0.0107 -0.0314 0.0378 0.0261 0.0771 -0.1798 0.2409 -0.3113 0.0200 0.0284 70 O1 2pz -0.2546 0.1264 -0.1012 0.0146 0.0601 -0.0581 0.1985 -0.0555 0.0079 0.0121 71 O1 3d0 -0.0004 0.0011 -0.0010 0.0019 0.0053 -0.0070 -0.0051 0.0065 -0.0003 0.0013 72 O1 3d1+ -0.0029 0.0018 -0.0028 0.0003 0.0011 -0.0021 -0.0011 0.0006 0.0002 0.0003 73 O1 3d2+ 0.0006 -0.0028 -0.0009 -0.0049 -0.0075 0.0096 0.0034 -0.0044 -0.0001 -0.0010 74 O23 1s 0.2093 0.1871 -0.0015 -0.0089 0.0033 -0.0490 0.0004 0.0300 -0.0109 -0.0009 75 O23 1s -0.2730 -0.2222 0.0498 0.0440 0.0114 0.1060 -0.0137 -0.0488 0.0172 0.0100 76 O23 2px 0.0179 0.0109 -0.0124 0.6363 0.2025 0.3775 -0.0384 -0.1852 -0.0426 0.1095 77 O23 2px 0.0053 0.0156 0.0181 0.5291 0.1580 0.3219 -0.0342 -0.1583 -0.0347 0.0993 78 O23 2px -0.0749 0.0106 0.2015 0.1486 -0.0004 0.0779 -0.0160 -0.0188 0.0005 0.0186 79 O23 2py 0.0146 0.0085 0.0182 -0.4447 0.4850 0.2145 -0.0899 -0.1043 0.0684 -0.0568 80 O23 2py 0.0201 0.0190 0.0368 -0.3642 0.3834 0.1806 -0.0898 -0.0866 0.0674 -0.0504 81 O23 2py 0.0423 0.0226 -0.0096 -0.0786 0.0288 0.0308 -0.0101 -0.0195 0.0105 -0.0088 82 O23 2pz -0.0040 -0.0599 -0.0227 0.0212 0.1616 0.2030 0.5582 0.4435 0.0840 0.0285 83 O23 2pz -0.0119 -0.0529 -0.0455 0.0147 0.1398 0.1650 0.4502 0.3584 0.0684 0.0223 84 O23 2pz -0.3415 0.1975 0.2416 0.0402 0.1155 0.0354 0.3683 0.0699 0.0123 0.0232 85 O23 3d2- -0.0070 -0.0058 0.0002 0.0012 -0.0121 -0.0110 0.0033 0.0053 -0.0007 -0.0010 86 O23 3d1- 0.0030 -0.0024 -0.0032 0.0023 -0.0021 -0.0015 0.0015 0.0002 -0.0011 0.0001 87 O23 3d0 0.0022 0.0025 0.0012 -0.0011 0.0100 0.0081 -0.0073 -0.0076 0.0012 -0.0009 88 O23 3d1+ 0.0018 -0.0021 -0.0006 -0.0035 -0.0006 -0.0019 0.0014 0.0015 -0.0001 -0.0009 89 O23 3d2+ 0.0037 0.0034 -0.0004 -0.0023 0.0077 0.0032 -0.0022 -0.0013 0.0017 -0.0018 90 N12 1s 0.0960 0.0255 0.0053 -0.0064 -0.0070 0.0038 -0.0130 0.0035 -0.0015 -0.0029 91 N12 2px -0.2336 -0.0604 -0.0103 0.0145 0.0185 -0.0117 0.0300 -0.0124 0.0010 0.0105 92 N12 2px -0.2852 -0.0381 -0.0317 0.0169 0.0229 -0.0019 0.0524 -0.0117 0.0017 0.0074 93 N12 2py -0.4087 -0.1045 -0.0185 0.0281 0.0316 -0.0130 0.0526 -0.0128 0.0069 0.0090 94 N12 2py -0.3998 -0.0729 0.0105 0.0329 0.0381 -0.0225 0.0747 -0.0163 0.0014 0.0182 95 N12 2pz -0.3293 -0.0804 -0.0145 0.0185 0.0232 -0.0133 0.0473 -0.0098 0.0051 0.0113 96 N12 2pz -0.3989 -0.1179 -0.0335 0.0250 0.0453 -0.0142 0.0613 -0.0193 0.0074 0.0125 97 N3 1s 0.0043 0.0129 -0.0022 0.0068 -0.0040 -0.0029 -0.0064 -0.0059 -0.0026 0.0009 98 N3 2px 0.0138 0.0361 -0.0043 0.0184 -0.0112 -0.0079 -0.0130 -0.0150 -0.0047 0.0008 99 N3 2px -0.0220 0.0089 -0.0073 0.0198 -0.0141 -0.0064 -0.0288 -0.0174 -0.0072 0.0050 100 N3 2pz -0.0145 -0.0650 0.0091 -0.0354 0.0216 0.0147 0.0339 0.0302 0.0135 -0.0046 101 N3 2pz -0.0196 -0.0920 0.0243 -0.0456 0.0334 0.0211 0.0395 0.0468 0.0175 -0.0062 102 N45 1s -0.0284 0.0843 -0.0635 -0.0072 0.0032 -0.0026 0.0147 -0.0076 0.0034 0.0004 103 N45 2px 0.0726 -0.2092 0.1570 0.0142 -0.0062 0.0080 -0.0384 0.0237 -0.0085 0.0024 104 N45 2px 0.0968 -0.1931 0.2887 0.0277 -0.0080 0.0118 -0.0431 0.0061 -0.0059 -0.0019 105 N45 2py 0.1258 -0.3622 0.2859 0.0304 -0.0110 0.0097 -0.0659 0.0276 -0.0103 -0.0041 106 N45 2py 0.1172 -0.2834 0.2339 0.0125 -0.0081 0.0096 -0.0595 0.0444 -0.0094 -0.0035 107 N45 2pz -0.1013 0.2912 -0.2357 -0.0206 0.0078 -0.0070 0.0459 -0.0250 0.0154 0.0035 108 N45 2pz -0.1177 0.3523 -0.2689 -0.0566 0.0156 -0.0267 0.1333 -0.0249 0.0098 -0.0025 109 N6 1s -0.0092 0.0354 0.0721 0.0080 0.0006 0.0023 0.0062 0.0092 0.0011 0.0020 110 N6 2px -0.0491 0.1747 0.3647 0.0383 0.0014 0.0107 0.0329 0.0429 0.0049 0.0077 111 N6 2px -0.0559 0.1396 0.4153 0.0433 0.0009 0.0147 0.0362 0.0466 0.0062 0.0104 112 N6 2pz -0.0336 0.1201 0.2611 0.0236 0.0008 0.0062 0.0187 0.0287 0.0054 0.0081 113 N6 2pz -0.0279 0.1404 0.2887 0.0305 0.0009 0.0122 0.0500 0.0403 0.0039 0.0056 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0027 1.0027 1.0027 0.0257 0.0216 0.0213 0.0192 0.0181 0.0179 0.0129 1 FE1 1s -0.0004 0.0015 -0.0003 -0.0127 0.1126 0.0290 0.0022 -0.0068 0.0305 0.0679 2 FE1 1s -0.0007 0.0040 -0.0009 -0.0337 0.2978 0.0776 0.0043 -0.0144 0.0680 0.2090 3 FE1 1s -0.0016 0.0006 0.0007 -0.0175 0.1005 0.0235 0.0078 -0.0193 0.0762 -0.0309 4 FE1 1s 0.0061 0.0017 -0.0123 0.1141 -0.6853 -0.2040 -0.0337 0.0788 -0.3578 -0.3570 5 FE1 1s -0.0082 -0.0127 0.0618 -0.9310 1.0169 0.3122 0.0190 -0.0215 0.4958 -0.2017 6 FE1 1s -0.0032 -0.0064 0.0047 -0.0050 0.0293 0.0134 -0.0023 0.0086 0.0065 -0.0122 7 FE1 2px -0.0007 -0.0016 0.0005 0.0003 -0.0018 0.0079 -0.0071 0.0166 0.0054 -0.0010 8 FE1 2px -0.0050 -0.0115 0.0034 0.0026 -0.0145 0.0637 -0.0592 0.1369 0.0451 -0.0087 9 FE1 2px 0.0010 0.0043 -0.0027 -0.0021 0.0037 -0.0217 0.0006 -0.0302 -0.0127 0.0046 10 FE1 2px 0.0199 0.0344 0.0259 0.0084 -0.0027 -0.0080 0.1774 -0.3637 -0.1135 0.0214 11 FE1 2px -0.0187 -0.0397 0.0050 0.0112 -0.0140 0.0576 -0.0128 0.0098 0.0107 -0.0045 12 FE1 2pz 0.0000 0.0005 -0.0001 -0.0057 -0.0125 -0.0027 0.0000 0.0012 -0.0047 -0.0079 13 FE1 2pz 0.0002 0.0036 -0.0008 -0.0454 -0.1031 -0.0222 -0.0002 0.0096 -0.0386 -0.0683 14 FE1 2pz 0.0002 0.0008 0.0001 0.0183 -0.0051 -0.0025 -0.0010 -0.0006 0.0016 0.0329 15 FE1 2pz -0.0023 -0.0136 0.0072 -0.0877 0.2258 0.0850 0.0197 -0.0459 0.1883 0.0513 16 FE1 2pz 0.0070 0.0093 -0.0152 0.1491 -0.1689 -0.0493 0.0002 -0.0022 -0.0932 0.0873 17 FE1 3d0 0.0031 0.0561 -0.0128 0.1625 0.0785 -0.0094 0.0455 -0.1177 0.4294 -0.3678 18 FE1 3d0 -0.0001 0.0164 -0.0031 -0.1259 -0.0867 0.0064 -0.0613 0.1557 -0.5772 0.5849 19 FE1 3d0 0.0083 0.0231 -0.0185 0.1645 -0.1453 -0.0582 -0.0151 0.0327 -0.2596 0.1440 20 FE1 3d1+ -0.1446 0.8103 -0.1478 -0.0060 0.0064 -0.0645 -0.0515 -0.0168 -0.0275 0.0239 21 FE1 3d1+ -0.0521 0.2544 -0.0467 0.0084 0.0002 0.0300 0.0726 0.0046 0.0317 -0.0404 22 FE1 3d1+ -0.0500 -0.1037 -0.0081 -0.0232 0.0070 -0.0095 -0.1023 0.1792 0.0572 -0.0121 23 FE1 3d2+ -0.7528 -0.2123 0.2690 -0.0020 0.0188 -0.0842 -0.0162 0.0243 0.0105 -0.0062 24 FE1 3d2+ -0.2249 -0.0564 0.0837 0.0021 -0.0147 0.0633 -0.0088 -0.0039 -0.0081 0.0132 25 FE1 3d2+ 0.0023 0.0282 -0.0490 -0.0169 0.0064 -0.0263 0.0373 -0.0567 -0.0027 -0.0287 26 FE1 4f0 0.0000 -0.0002 0.0000 0.0078 0.0077 0.0013 -0.0003 -0.0003 0.0026 0.0047 27 FE1 4f1+ 0.0001 -0.0001 -0.0003 -0.0005 0.0006 -0.0027 -0.0023 0.0058 0.0016 -0.0001 28 FE1 4f2+ -0.0002 -0.0004 0.0003 -0.0001 0.0010 -0.0049 0.0000 -0.0015 -0.0006 -0.0001 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0019 -0.0001 -0.0001 -0.0002 0.0003 -0.0008 -0.0020 30 FE2 1s -0.0001 -0.0001 -0.0004 0.1385 0.0098 -0.0054 -0.0021 0.0009 -0.0028 0.0677 31 FE2 1s -0.0003 -0.0001 -0.0005 0.3715 0.0253 -0.0158 -0.0053 0.0010 -0.0036 0.1893 32 FE2 1s -0.0003 -0.0001 -0.0020 0.1260 0.0071 -0.0022 -0.0041 0.0084 -0.0265 0.0553 33 FE2 1s -0.0018 -0.0068 0.0158 -1.2956 0.0371 0.0862 0.0333 -0.0547 0.2228 -0.7525 34 FE2 1s 0.0099 0.0191 -0.0622 1.2215 -0.9418 -0.2940 -0.0189 0.0237 -0.5018 0.4858 35 FE2 1s 0.0018 0.0030 -0.0050 -0.0011 -0.0220 -0.0172 0.0015 -0.0108 0.0040 -0.0055 36 FE2 2px 0.0010 0.0003 0.0016 0.0007 -0.0041 0.0169 0.0049 -0.0199 -0.0052 -0.0003 37 FE2 2px 0.0070 0.0022 0.0116 0.0054 -0.0327 0.1358 0.0396 -0.1626 -0.0425 -0.0025 38 FE2 2px -0.0010 -0.0017 -0.0093 0.0000 0.0083 -0.0374 -0.0153 0.0429 0.0111 0.0017 39 FE2 2px -0.0305 -0.0349 -0.0144 -0.0260 0.0894 -0.3377 -0.0976 0.5054 0.1343 0.0047 40 FE2 2px 0.0224 0.0191 0.0562 0.0029 -0.0095 0.0384 0.0193 -0.0016 -0.0056 0.0047 41 FE2 2pz 0.0000 -0.0001 0.0000 0.0105 0.0118 0.0018 0.0010 -0.0035 0.0129 -0.0106 42 FE2 2pz -0.0002 -0.0006 0.0003 0.0850 0.0945 0.0141 0.0077 -0.0278 0.1036 -0.0864 43 FE2 2pz -0.0001 0.0000 0.0002 0.0136 -0.0262 -0.0056 -0.0051 0.0145 -0.0534 0.0703 44 FE2 2pz -0.0011 -0.0079 0.0012 -0.3820 -0.1632 0.0163 0.0080 0.0136 -0.0432 -0.0250 45 FE2 2pz 0.0014 0.0021 -0.0128 0.1699 -0.1842 -0.0785 -0.0024 -0.0155 -0.0593 0.0369 46 FE2 3d0 -0.0197 -0.0099 -0.0037 -0.0221 0.1090 0.0198 0.0125 -0.0348 0.1351 -0.0488 47 FE2 3d0 -0.0052 -0.0021 -0.0022 0.0028 -0.0783 -0.0168 -0.0090 0.0255 -0.1020 0.0166 48 FE2 3d0 0.0052 -0.0077 0.0291 -0.0962 -0.0568 0.0822 -0.0001 0.0401 -0.0577 0.0247 49 FE2 3d1+ 0.0047 0.2887 0.7521 0.0049 -0.0183 0.0757 0.0172 0.0020 0.0020 -0.0017 50 FE2 3d1+ -0.0063 0.0610 0.1537 -0.0034 0.0155 -0.0648 -0.0224 -0.0031 -0.0021 0.0024 51 FE2 3d1+ -0.0430 -0.0617 -0.0865 -0.0353 0.0555 -0.1784 -0.0473 0.1598 0.0507 -0.0110 52 FE2 3d2+ 0.4485 -0.0788 0.4134 -0.0053 0.0179 -0.0666 0.0127 -0.1026 -0.0297 0.0016 53 FE2 3d2+ 0.0954 -0.0244 0.0807 0.0037 -0.0170 0.0684 -0.0098 0.0959 0.0285 -0.0028 54 FE2 3d2+ -0.0083 0.0282 -0.0494 0.0228 -0.0109 -0.0027 -0.0125 0.1678 0.0352 0.0102 55 FE2 4f0 0.0000 0.0000 -0.0002 0.0004 -0.0051 -0.0012 -0.0007 0.0018 -0.0066 0.0057 56 FE2 4f1+ 0.0003 -0.0003 -0.0007 0.0002 0.0002 -0.0011 0.0014 -0.0039 -0.0014 0.0006 57 FE2 4f2+ -0.0006 0.0002 -0.0008 0.0003 -0.0011 0.0044 0.0003 0.0029 0.0009 -0.0001 58 FE2 4f3+ 0.0000 0.0000 0.0000 -0.0014 0.0025 0.0007 0.0001 -0.0003 0.0009 -0.0018 59 H1 1s 0.0012 -0.0160 0.0273 0.0048 0.0514 0.0439 -0.3333 -0.0601 -0.2007 -0.1405 60 H1 1s -0.0004 -0.0293 0.0469 0.1047 0.1164 0.1026 -0.4026 -0.0900 -0.1550 -0.0787 61 H23 1s -0.0021 0.0174 -0.0283 0.0172 0.1273 0.0122 0.2736 0.2148 -0.4143 -0.2810 62 H23 1s 0.0004 0.0306 -0.0474 0.1891 0.3093 -0.0060 0.3497 0.2102 -0.3218 -0.1546 63 O1 1s -0.0039 -0.0311 0.0541 -0.1320 -0.0941 -0.1265 -0.2167 -0.0211 -0.1715 -0.3478 64 O1 1s 0.0123 0.0554 -0.0734 0.0574 -0.0081 0.0689 0.1642 -0.0123 0.0968 -0.0684 65 O1 2px 0.0014 -0.0319 0.0721 -0.2319 -0.3212 -0.2933 0.6340 0.1546 0.1859 0.1678 66 O1 2px -0.0009 -0.0406 0.0730 -0.0236 0.0155 0.0557 -0.1294 -0.0090 -0.0701 -0.0577 67 O1 2px -0.0001 -0.0056 -0.0038 -0.0803 -0.0325 0.0151 -0.0168 -0.0019 -0.0632 -0.0190 68 O1 2pz 0.0746 0.0629 0.0593 -0.3601 0.2862 -0.0432 -0.2277 0.6027 0.2153 0.0584 69 O1 2pz 0.0677 0.0619 0.0442 0.0873 -0.1257 -0.0040 0.1355 -0.3266 -0.1226 -0.0433 70 O1 2pz 0.0372 0.0717 0.0131 0.3537 -0.2916 -0.0807 0.0911 -0.1096 -0.2106 0.0902 71 O1 3d0 -0.0012 0.0009 -0.0015 0.0051 0.0132 0.0052 0.0257 0.0119 0.0453 -0.0200 72 O1 3d1+ 0.0019 0.0040 0.0008 -0.0097 -0.0009 -0.0011 0.0051 -0.0048 -0.0089 0.0099 73 O1 3d2+ -0.0001 -0.0021 0.0026 -0.0154 -0.0163 0.0008 -0.0453 0.0008 -0.0528 -0.0185 74 O23 1s 0.0046 0.0321 -0.0541 -0.2476 -0.2581 0.0589 0.1824 0.1434 -0.3499 -0.7272 75 O23 1s -0.0141 -0.0578 0.0752 0.0925 0.0275 -0.0729 -0.1286 -0.0677 0.2081 -0.1248 76 O23 2px -0.0234 -0.0147 0.0393 0.2793 0.1770 0.9161 0.4242 0.4279 -0.1290 -0.1547 77 O23 2px -0.0290 -0.0154 0.0356 0.0010 0.0974 -0.5426 -0.1686 -0.2242 0.0191 0.0579 78 O23 2px -0.0118 0.0363 -0.0814 0.0307 0.1157 -0.2860 -0.0664 -0.0941 0.0427 0.0141 79 O23 2py 0.0159 -0.0309 0.0622 0.3657 0.8282 -0.5742 0.3990 0.1058 -0.4228 -0.2547 80 O23 2py 0.0127 -0.0446 0.0640 0.0447 -0.1254 0.3396 -0.0285 0.0595 0.1699 0.1044 81 O23 2py -0.0010 -0.0372 0.0395 0.1257 0.0249 0.1595 0.0288 0.0044 0.1072 0.0490 82 O23 2pz -0.0754 -0.0552 -0.0603 -0.7082 0.4914 0.2902 0.2431 -0.6167 -0.1000 0.1408 83 O23 2pz -0.0701 -0.0534 -0.0460 0.1782 -0.2388 -0.1168 -0.1456 0.3361 0.0367 -0.0816 84 O23 2pz -0.0345 -0.0454 -0.0722 0.6632 -0.5754 -0.2137 -0.1176 0.1438 -0.2735 0.1194 85 O23 3d2- 0.0008 0.0015 -0.0026 -0.0268 -0.0246 -0.0137 0.0338 0.0373 -0.0938 -0.0333 86 O23 3d1- 0.0004 0.0036 0.0010 0.0163 0.0066 -0.0124 0.0025 -0.0026 0.0118 -0.0190 87 O23 3d0 0.0013 -0.0012 0.0017 0.0081 0.0286 0.0018 -0.0144 -0.0436 0.0775 -0.0379 88 O23 3d1+ 0.0029 0.0012 -0.0001 0.0120 -0.0027 0.0134 0.0093 -0.0149 0.0027 -0.0095 89 O23 3d2+ 0.0016 -0.0019 0.0008 0.0143 0.0185 -0.0170 -0.0056 -0.0155 0.0527 0.0231 90 N12 1s -0.0041 -0.0095 0.0023 -0.0118 0.0313 0.0186 -0.0006 0.0108 0.0147 0.0285 91 N12 2px 0.0067 0.0335 -0.0069 0.0268 -0.0726 -0.0351 0.0142 -0.0395 -0.0288 -0.0704 92 N12 2px 0.0376 0.0739 -0.0132 0.0458 -0.0743 -0.0309 0.0043 -0.0120 -0.0535 0.0032 93 N12 2py 0.0266 0.0478 -0.0160 0.0459 -0.1238 -0.0732 0.0055 -0.0385 -0.0439 -0.1195 94 N12 2py 0.0279 0.0803 -0.0368 0.0583 -0.1178 -0.0566 0.0402 -0.0400 -0.0878 -0.0090 95 N12 2pz 0.0150 0.0425 -0.0120 0.0242 -0.0994 -0.0459 0.0019 -0.0172 -0.0818 -0.0468 96 N12 2pz 0.0317 0.0744 -0.0158 0.0588 -0.1282 -0.0637 0.0404 -0.0642 -0.0215 -0.0743 97 N3 1s 0.0050 0.0104 -0.0029 -0.0065 0.0191 -0.0065 0.0021 -0.0150 -0.0015 0.0200 98 N3 2px 0.0155 0.0234 -0.0079 -0.0168 0.0425 -0.0160 0.0019 -0.0313 -0.0220 0.0629 99 N3 2px 0.0275 0.0613 -0.0199 -0.0327 0.0549 -0.0032 0.0316 -0.0425 0.0202 -0.0033 100 N3 2pz -0.0324 -0.0681 0.0212 0.0274 -0.0941 0.0271 -0.0192 0.0766 -0.0016 -0.0850 101 N3 2pz -0.0576 -0.1202 0.0321 0.0376 -0.0977 0.0265 -0.0544 0.0923 0.0374 -0.0523 102 N45 1s 0.0051 0.0041 0.0147 0.0509 -0.0199 0.0116 0.0045 -0.0087 -0.0217 0.0572 103 N45 2px -0.0134 -0.0135 -0.0432 -0.1152 0.0372 -0.0234 -0.0140 0.0445 0.0491 -0.1141 104 N45 2px -0.0315 -0.0353 -0.0778 -0.1018 0.0360 -0.0284 0.0006 -0.0425 0.0074 -0.0384 105 N45 2py -0.0257 -0.0181 -0.0745 -0.2001 0.0658 -0.0437 -0.0122 0.0261 0.0707 -0.1981 106 N45 2py -0.0254 -0.0132 -0.0806 -0.1448 0.0345 0.0030 -0.0099 0.0954 0.0487 -0.0571 107 N45 2pz 0.0193 0.0164 0.0621 0.1484 -0.0425 0.0259 0.0104 -0.0314 -0.0496 0.1575 108 N45 2pz 0.0355 0.0281 0.0963 0.2664 -0.1442 0.0988 0.0138 -0.0203 -0.1224 0.1278 109 N6 1s -0.0053 -0.0041 -0.0154 0.0239 -0.0032 -0.0207 -0.0080 0.0169 -0.0047 0.0286 110 N6 2px -0.0292 -0.0218 -0.0875 0.1083 -0.0097 -0.0880 -0.0317 0.0737 -0.0161 0.1137 111 N6 2px -0.0415 -0.0282 -0.1280 0.0930 -0.0105 -0.0664 -0.0146 0.0643 -0.0013 0.0379 112 N6 2pz -0.0190 -0.0158 -0.0626 0.0694 -0.0051 -0.0494 -0.0185 0.0481 -0.0065 0.0789 113 N6 2pz -0.0302 -0.0290 -0.0849 0.1065 -0.0297 -0.0798 -0.0219 0.0707 -0.0313 0.0567 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0093 0.0092 0.0083 0.0070 0.0064 0.0058 0.0055 0.0055 0.0047 0.0040 1 FE1 1s -0.0546 -0.0204 -0.0990 0.0009 0.0037 0.0000 -0.1474 -0.0185 -0.0015 0.0390 2 FE1 1s -0.1740 -0.0646 -0.3107 0.0023 0.0140 -0.0004 -0.5078 -0.0649 -0.0027 0.1507 3 FE1 1s 0.0283 0.0082 0.0263 0.0019 -0.0094 0.0012 0.1557 0.0242 -0.0082 -0.0973 4 FE1 1s 0.5978 0.2614 0.8764 0.0261 -0.0287 0.0108 1.5620 0.1969 0.0535 -0.3058 5 FE1 1s 0.3080 0.1316 -1.5190 -0.1172 0.4472 0.0314 1.9558 0.0367 0.0767 0.3795 6 FE1 1s 0.0831 0.0329 -0.0716 -0.0033 0.0220 0.0082 0.2172 0.0173 0.0070 0.0115 7 FE1 2px -0.0150 0.0332 0.0007 -0.0037 0.0326 -0.0361 -0.0016 0.0030 0.0441 -0.0210 8 FE1 2px -0.1321 0.2937 0.0069 -0.0332 0.3041 -0.3387 -0.0151 0.0249 0.4298 -0.2112 9 FE1 2px 0.0797 -0.1720 -0.0001 0.0290 -0.2321 0.2906 0.0142 -0.0313 -0.4151 0.2332 10 FE1 2px 0.1642 -0.3532 -0.0362 -0.0639 -0.6397 0.4335 0.0210 -0.1348 -0.5486 0.1557 11 FE1 2px 0.0284 -0.0472 -0.0127 -0.1154 0.0674 0.1849 0.0049 -0.1205 -0.0881 -0.1771 12 FE1 2pz -0.0324 -0.0135 -0.0504 0.0004 0.0049 0.0030 0.0375 0.0022 0.0000 0.0096 13 FE1 2pz -0.2857 -0.1196 -0.4508 0.0036 0.0463 0.0284 0.3545 0.0202 0.0006 0.1026 14 FE1 2pz 0.1970 0.0840 0.3329 -0.0036 -0.0368 -0.0249 -0.3179 -0.0194 0.0045 -0.0853 15 FE1 2pz 0.1700 0.0404 0.5153 0.0051 -0.1361 -0.0430 -1.2226 -0.1009 -0.0681 -0.3129 16 FE1 2pz -0.2407 -0.1077 0.3307 0.0050 -0.0877 -0.0079 -0.5682 -0.0278 -0.0200 -0.0877 17 FE1 3d0 -0.1430 -0.0779 -0.0271 -0.0195 0.0047 0.0163 -0.0525 -0.0118 -0.0087 -0.0940 18 FE1 3d0 0.2870 0.1530 0.0721 0.0307 -0.0004 -0.0312 0.1617 0.0312 0.0296 0.2732 19 FE1 3d0 -0.0650 -0.0118 -0.0716 0.0735 -0.1178 -0.0124 0.2645 0.0913 -0.0584 0.2047 20 FE1 3d1+ 0.0650 -0.0644 -0.0004 -0.3964 0.2795 0.2238 -0.0199 0.0192 0.1614 0.0082 21 FE1 3d1+ -0.1010 0.0902 0.0029 0.7076 -0.5932 -0.4941 0.0292 0.0765 -0.3250 0.0884 22 FE1 3d1+ 0.0003 0.0784 0.0626 0.0571 0.3471 -0.0384 0.0134 -0.0482 0.1171 -0.0077 23 FE1 3d2+ -0.0786 0.1627 -0.0184 -0.1981 -0.3363 0.0474 -0.0164 0.3085 0.0640 -0.0491 24 FE1 3d2+ 0.1096 -0.2144 0.0273 0.2756 0.6503 -0.0112 0.0333 -0.6559 -0.1065 0.0436 25 FE1 3d2+ 0.0390 -0.0662 0.0249 0.1220 0.0456 0.0273 0.0259 -0.1032 -0.0318 -0.1403 26 FE1 4f0 0.0227 0.0106 0.0343 -0.0017 -0.0017 -0.0007 -0.0077 0.0009 0.0076 0.0223 27 FE1 4f1+ -0.0022 -0.0014 -0.0045 -0.0126 0.0045 -0.0211 0.0018 0.0049 -0.0296 0.0478 28 FE1 4f2+ -0.0012 0.0051 0.0014 0.0032 -0.0016 -0.0018 0.0012 -0.0118 0.0071 -0.0270 29 FE1 4f3+ 0.0038 0.0018 0.0001 0.0005 -0.0002 0.0002 -0.0047 -0.0005 0.0008 0.0007 30 FE2 1s -0.0809 -0.0349 0.0458 -0.0050 0.0052 0.0004 0.1219 0.0077 0.0003 0.0214 31 FE2 1s -0.2665 -0.1157 0.1381 -0.0166 0.0171 0.0012 0.4164 0.0253 -0.0005 0.0764 32 FE2 1s 0.0673 0.0313 0.0151 0.0042 -0.0028 0.0008 -0.1094 -0.0022 0.0058 -0.0273 33 FE2 1s 0.8379 0.3552 -0.4720 0.0317 -0.0294 -0.0135 -1.3521 -0.1192 0.0002 -0.3529 34 FE2 1s -0.9600 -0.4170 1.3984 0.0821 -0.4118 -0.0363 -1.9967 -0.0815 -0.0905 -0.0839 35 FE2 1s -0.0048 0.0033 0.0874 0.0086 -0.0207 -0.0060 -0.2140 -0.0137 -0.0047 -0.0226 36 FE2 2px -0.0111 0.0284 -0.0001 -0.0228 -0.0134 0.0120 0.0049 -0.0445 -0.0214 -0.0103 37 FE2 2px -0.0960 0.2466 -0.0010 -0.2046 -0.1225 0.1096 0.0456 -0.4135 -0.1997 -0.0988 38 FE2 2px 0.0590 -0.1517 -0.0001 0.1525 0.0914 -0.0896 -0.0392 0.3555 0.1984 0.1176 39 FE2 2px 0.1284 -0.3698 0.0330 0.3887 0.3935 -0.2405 -0.0631 0.5969 0.2932 -0.2278 40 FE2 2px 0.0444 -0.0841 -0.0170 -0.0374 -0.0064 -0.2240 -0.0096 0.1155 0.1207 -0.0065 41 FE2 2pz 0.0398 0.0182 -0.0256 0.0027 0.0025 0.0010 0.0342 0.0047 0.0012 0.0095 42 FE2 2pz 0.3425 0.1572 -0.2235 0.0238 0.0232 0.0087 0.3150 0.0431 0.0115 0.0924 43 FE2 2pz -0.2110 -0.0963 0.1576 -0.0181 -0.0159 -0.0081 -0.2595 -0.0370 -0.0082 -0.0877 44 FE2 2pz -0.5814 -0.2909 0.4207 -0.0405 -0.0924 -0.0109 -1.2996 -0.1315 -0.0489 -0.2381 45 FE2 2pz -0.0864 -0.0284 0.3791 0.0294 -0.1030 -0.0168 -0.5961 -0.0355 -0.0210 -0.0475 46 FE2 3d0 -0.0561 -0.0339 0.2384 -0.0223 -0.0001 0.0030 -0.0050 -0.0025 0.0202 0.0850 47 FE2 3d0 0.0629 0.0409 -0.3820 0.0406 -0.0029 -0.0023 -0.0494 -0.0001 -0.0452 -0.2135 48 FE2 3d0 0.0111 -0.0368 -0.1440 -0.0758 -0.0022 -0.0166 -0.4571 -0.0841 -0.0081 -0.1354 49 FE2 3d1+ -0.0466 0.0812 0.0213 0.2400 0.0543 0.3558 -0.0220 0.1333 0.1356 0.0741 50 FE2 3d1+ 0.0778 -0.1356 -0.0416 -0.4652 -0.1397 -0.7762 0.0503 -0.3109 -0.1962 -0.1964 51 FE2 3d1+ 0.0174 -0.0128 0.0358 0.0699 0.2856 -0.0670 0.0025 0.1203 -0.0203 -0.2547 52 FE2 3d2+ -0.0550 0.1188 0.0157 0.0446 0.2103 0.0108 -0.0265 0.2029 -0.2853 -0.0973 53 FE2 3d2+ 0.0865 -0.1788 -0.0289 -0.1128 -0.3859 -0.1134 0.0585 -0.4293 0.6086 0.1814 54 FE2 3d2+ 0.0335 -0.1197 -0.0254 0.1144 -0.1379 0.0646 -0.0247 0.0397 0.0916 0.0252 55 FE2 4f0 0.0043 0.0026 -0.0065 0.0010 0.0000 -0.0007 0.0191 0.0014 0.0016 0.0157 56 FE2 4f1+ 0.0025 -0.0065 -0.0001 -0.0121 0.0040 -0.0002 -0.0019 0.0173 0.0099 0.0319 57 FE2 4f2+ 0.0036 -0.0082 -0.0006 -0.0009 -0.0040 -0.0055 -0.0006 0.0100 0.0012 0.0191 58 FE2 4f3+ -0.0016 -0.0008 0.0059 -0.0008 0.0000 0.0001 0.0002 0.0000 -0.0003 -0.0071 59 H1 1s -0.0154 -0.1161 -0.0394 -0.0563 -0.0022 -0.0373 -0.0260 0.0926 -0.0548 0.1022 60 H1 1s -0.0053 -0.0909 -0.0017 -0.0296 0.0209 -0.0165 -0.0223 0.0696 -0.0058 0.1016 61 H23 1s -0.1410 0.0391 -0.0644 0.0610 -0.0043 0.0438 -0.0313 -0.0976 0.0413 -0.2661 62 H23 1s -0.1207 0.0289 0.0065 0.0280 -0.0240 0.0112 -0.0104 -0.0705 0.0002 -0.0040 63 O1 1s 0.0935 -0.6691 0.0544 -0.0653 -0.0331 -0.0369 -0.0091 -0.0385 0.0323 0.0474 64 O1 1s 0.0050 -0.1565 0.0654 0.0305 -0.0807 -0.0442 -0.0256 0.0200 0.0423 0.1528 65 O1 2px 0.0528 -0.1969 -0.0301 -0.1584 0.0689 -0.0268 0.0142 -0.0171 -0.0154 0.1214 66 O1 2px 0.0158 0.1670 0.0190 0.0210 0.0212 0.0249 0.0292 -0.2006 0.0975 -0.3171 67 O1 2px -0.0238 0.2266 0.0141 0.0464 -0.0281 0.0227 0.0095 -0.0760 0.0117 -0.0072 68 O1 2pz -0.1078 0.0355 0.1244 -0.0628 -0.1461 0.0255 0.1700 -0.1252 -0.2005 -0.0643 69 O1 2pz 0.1111 -0.0292 -0.1646 0.0964 0.0372 -0.2883 -0.3574 0.2271 0.3602 0.0817 70 O1 2pz -0.0531 -0.1143 0.0769 0.1685 -0.1037 -0.4008 -0.4444 0.3868 0.4090 0.1401 71 O1 3d0 0.0496 -0.0481 0.0575 0.1120 -0.0280 0.0369 -0.0013 -0.1129 0.1057 -0.0995 72 O1 3d1+ 0.0084 -0.0156 0.0027 0.0234 -0.0413 -0.2777 -0.3042 0.1046 0.2688 -0.0540 73 O1 3d2+ 0.0040 -0.0638 -0.0405 -0.0791 0.0227 -0.0417 -0.0095 0.0381 -0.0430 0.2142 74 O23 1s -0.5710 0.4197 0.1938 0.0133 0.0304 0.0652 -0.0262 0.0186 -0.0003 0.2557 75 O23 1s -0.1299 0.0727 0.1468 -0.0637 0.0502 0.0646 -0.0569 -0.0268 -0.0262 0.1469 76 O23 2px 0.2058 -0.3593 0.0087 -0.1704 0.0228 -0.0100 -0.0341 0.2510 -0.1487 -0.0297 77 O23 2px -0.2429 0.3841 0.0029 0.2400 0.0545 -0.0020 0.0296 -0.5791 0.3026 0.0202 78 O23 2px -0.2447 0.3254 0.0444 0.2856 -0.0389 0.0382 0.0484 -0.3209 0.1448 0.2632 79 O23 2py 0.0836 0.0312 0.0321 -0.0878 0.0621 -0.0248 -0.0208 -0.1667 0.0726 0.1737 80 O23 2py -0.0905 -0.1374 -0.0363 -0.1161 -0.0012 0.0361 -0.0191 0.0955 -0.0782 -0.4669 81 O23 2py -0.1314 -0.0211 0.0151 -0.1097 0.0554 0.0044 0.0013 0.0682 -0.0561 0.0093 82 O23 2pz -0.1285 -0.1527 0.2643 0.0284 0.1437 -0.0227 0.2865 0.1620 0.1883 -0.0881 83 O23 2pz 0.1608 0.1668 -0.3302 -0.0369 -0.0671 0.2753 -0.6594 -0.3058 -0.3608 0.1890 84 O23 2pz -0.1178 0.0874 0.2329 -0.0017 -0.1740 0.3859 -0.7466 -0.3774 -0.4499 0.0480 85 O23 3d2- -0.0377 -0.0139 -0.0649 -0.0187 -0.0289 0.0347 -0.0216 0.1321 -0.1125 -0.6706 86 O23 3d1- -0.0077 -0.0189 -0.0082 0.0806 0.1147 -0.3505 0.5139 0.1750 0.0825 -0.1048 87 O23 3d0 0.0313 0.0764 0.1107 -0.1318 0.0298 -0.0299 -0.0318 0.1127 -0.0832 0.1088 88 O23 3d1+ 0.0012 -0.0136 -0.0166 -0.1010 -0.2168 0.0938 0.3005 0.0816 0.4050 -0.0076 89 O23 3d2+ 0.0697 -0.0932 0.0274 -0.2122 0.0189 -0.0279 -0.0218 0.2990 -0.2368 -0.0643 90 N12 1s -0.0845 -0.0104 -0.1123 -0.0046 0.0267 -0.0303 -0.0109 0.0148 -0.0006 0.0560 91 N12 2px 0.1491 -0.0034 0.2087 0.0576 -0.0782 0.0281 0.0325 -0.0329 -0.0270 -0.1036 92 N12 2px -0.0341 0.1094 0.0363 0.0298 -0.2341 -0.1007 -0.0368 0.1136 -0.1117 0.1725 93 N12 2py 0.2419 0.0403 0.3590 0.0084 -0.1455 0.0912 0.0493 -0.0019 -0.0080 -0.1793 94 N12 2py 0.0400 -0.0111 0.0898 0.1639 -0.2380 -0.1377 -0.0472 0.1512 -0.1178 0.1752 95 N12 2pz 0.2358 0.0379 0.3179 0.0403 -0.1082 0.0555 0.0509 -0.0224 -0.0239 -0.1313 96 N12 2pz 0.0572 0.0338 0.0811 0.0569 -0.2401 -0.1001 -0.0996 0.1139 -0.0965 0.1479 97 N3 1s -0.0206 -0.0301 -0.0474 0.0066 -0.0198 0.0395 0.0011 -0.0225 0.0135 -0.0873 98 N3 2px -0.0170 -0.0471 -0.0777 0.0003 -0.0439 0.0870 -0.0032 -0.0377 0.0373 -0.1733 99 N3 2px -0.0266 0.0125 -0.0529 0.0738 -0.1508 -0.1033 0.0064 0.1105 -0.1002 0.3048 100 N3 2pz 0.0827 0.1157 0.1993 -0.0621 0.1709 -0.1336 0.0103 0.0529 -0.0121 0.3149 101 N3 2pz 0.0676 -0.0001 0.0603 -0.0887 0.3272 0.1731 -0.0401 -0.2252 0.2090 -0.6113 102 N45 1s -0.1148 -0.0309 0.0573 -0.0403 -0.0182 -0.0024 -0.0036 -0.0408 -0.0200 -0.0202 103 N45 2px 0.2044 0.0432 -0.1019 0.1008 0.0361 0.0541 -0.0056 0.0862 0.0592 0.0371 104 N45 2px 0.0169 0.1409 -0.0440 0.0099 0.1439 0.0552 0.0054 0.0464 -0.0707 -0.0670 105 N45 2py 0.3438 0.1040 -0.1774 0.1481 0.0910 0.0314 -0.0103 0.1679 0.0288 0.0404 106 N45 2py 0.1230 0.0156 -0.1215 0.1016 0.0046 0.1652 -0.0087 0.0567 -0.0462 -0.0301 107 N45 2pz -0.3050 -0.0882 0.1831 -0.1278 -0.0603 -0.0476 0.0134 -0.1324 -0.0495 -0.0335 108 N45 2pz -0.0438 -0.0712 -0.0486 -0.1098 -0.1409 -0.1047 -0.1564 -0.1112 0.0620 0.0430 109 N6 1s -0.0484 -0.0421 0.0298 0.0328 0.0179 0.0006 -0.0090 0.0369 0.0182 0.0000 110 N6 2px -0.1709 -0.1411 0.1088 0.1529 0.0948 0.0445 -0.0299 0.1759 0.0475 -0.0151 111 N6 2px -0.0933 0.0059 0.0833 0.1134 0.0540 0.1857 -0.0249 0.0871 -0.0891 0.0481 112 N6 2pz -0.1327 -0.1092 0.0974 0.1058 0.0584 0.0413 -0.0174 0.1262 0.0517 0.0060 113 N6 2pz -0.0462 0.0029 0.0111 0.0653 0.1105 0.1023 -0.0820 0.0775 -0.0670 -0.0534 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s -0.0724 0.0426 0.0908 0.0496 -0.0262 0.0032 -0.0185 -0.0041 0.0241 -0.1327 2 FE1 1s -0.2836 0.1691 0.3454 0.1651 -0.0868 0.0123 -0.0746 -0.0165 0.1035 -0.5288 3 FE1 1s 0.1989 -0.1265 -0.1944 0.0062 -0.0060 -0.0058 0.0643 0.0126 -0.1057 0.3435 4 FE1 1s 0.4974 -0.2085 -1.1824 -1.0962 0.5513 -0.0858 -0.2855 -0.0181 0.5839 0.3799 5 FE1 1s -1.1741 0.8723 0.2344 1.2469 -0.1905 0.5157 1.8093 -0.0500 0.2464 -1.2265 6 FE1 1s -0.0662 0.0630 -0.0360 -0.0385 0.0458 0.0229 0.0851 0.0078 -0.0215 -0.0924 7 FE1 2px -0.0163 -0.0162 -0.0009 -0.0062 -0.0145 -0.0013 0.0017 0.0316 0.0014 0.0013 8 FE1 2px -0.1615 -0.1610 -0.0092 -0.0613 -0.1435 -0.0208 0.0178 0.3457 0.0157 0.0164 9 FE1 2px 0.1852 0.1825 0.0098 0.0707 0.1762 0.0118 -0.0214 -0.4238 -0.0177 -0.0176 10 FE1 2px -0.2717 -0.5271 -0.1021 0.0737 0.1860 -0.1369 -0.0034 0.4469 0.0232 -0.0169 11 FE1 2px 0.0187 0.1552 0.0558 0.0120 -0.0716 0.0011 0.0125 0.0141 0.0018 -0.0032 12 FE1 2pz -0.0228 0.0218 -0.0346 0.0312 -0.0180 -0.0004 -0.0146 -0.0013 0.0087 0.0354 13 FE1 2pz -0.2429 0.2285 -0.3478 0.3270 -0.1882 -0.0029 -0.1487 -0.0137 0.0872 0.3737 14 FE1 2pz 0.2039 -0.2113 0.3856 -0.3895 0.2281 0.0074 0.2094 0.0175 -0.1291 -0.4696 15 FE1 2pz 0.6015 -0.3076 0.0840 -0.4218 0.1943 -0.0538 -0.5174 0.0139 0.2695 0.3639 16 FE1 2pz 0.2860 -0.2258 -0.0210 0.0552 -0.1431 -0.1141 -0.4894 -0.0043 -0.0927 0.3273 17 FE1 3d0 0.1807 -0.0968 0.0730 0.0246 -0.0170 -0.0007 0.0164 -0.0007 -0.0328 0.0103 18 FE1 3d0 -0.5336 0.2931 -0.2663 -0.0786 0.0601 0.0061 0.0004 0.0030 0.0437 -0.0235 19 FE1 3d0 -0.0908 -0.1292 0.0329 0.1854 -0.1619 -0.0705 0.1428 0.0456 -0.3921 -0.0820 20 FE1 3d1+ -0.0245 -0.0859 -0.0077 0.0194 0.0393 -0.0163 -0.0026 -0.0979 -0.0107 0.0020 21 FE1 3d1+ 0.0714 0.1123 -0.0055 -0.1088 -0.1332 0.0885 -0.0030 0.2105 0.0277 0.0038 22 FE1 3d1+ 0.1838 0.2330 0.0134 -0.0715 0.0095 -0.0992 0.0074 -0.3970 0.0136 0.0350 23 FE1 3d2+ -0.0251 0.0018 0.0069 0.0145 0.0303 0.0185 -0.0087 -0.1769 -0.0151 0.0034 24 FE1 3d2+ 0.0471 0.0381 -0.0005 0.0070 -0.0459 -0.0721 0.0251 0.4321 0.0316 -0.0133 25 FE1 3d2+ 0.0110 0.0542 0.0073 -0.0895 0.0596 -0.0181 -0.0084 -0.3323 0.0164 0.0252 26 FE1 4f0 -0.0688 0.0500 -0.0616 -0.0850 0.0530 0.0043 0.1245 0.0309 -0.3320 -0.7377 27 FE1 4f1+ 0.0344 0.0284 0.0000 -0.0105 -0.0513 0.0418 -0.0035 0.0558 0.0206 0.0522 28 FE1 4f2+ -0.0189 -0.0116 0.0013 0.0140 0.0143 -0.0343 0.0047 0.0627 0.0045 -0.0086 29 FE1 4f3+ -0.0091 0.0134 -0.0359 -0.0056 0.0009 -0.0010 -0.0161 0.0036 -0.0006 -0.1134 30 FE2 1s -0.0360 0.0108 0.0785 -0.0238 0.0053 -0.0115 -0.1155 0.0054 -0.0433 0.0271 31 FE2 1s -0.1266 0.0346 0.3120 -0.0886 0.0209 -0.0428 -0.4481 0.0195 -0.1494 0.1199 32 FE2 1s 0.0358 0.0038 -0.2242 0.0378 -0.0129 0.0190 0.2698 -0.0034 -0.0037 -0.1315 33 FE2 1s 0.5445 -0.1547 -0.9062 0.2639 -0.0137 0.1503 0.7421 -0.1503 1.5302 0.0624 34 FE2 1s 0.6879 -0.6835 0.7306 -0.9196 -0.0182 -0.5393 -2.0829 0.1069 -1.0296 1.2357 35 FE2 1s 0.0827 -0.0698 0.0344 -0.0107 -0.0202 -0.0214 -0.0382 -0.0098 0.0504 0.0808 36 FE2 2px -0.0164 -0.0183 -0.0025 0.0046 0.0102 0.0146 -0.0010 -0.0113 -0.0006 0.0011 37 FE2 2px -0.1592 -0.1783 -0.0241 0.0501 0.1076 0.1445 -0.0101 -0.1225 -0.0071 0.0117 38 FE2 2px 0.1760 0.1914 0.0258 -0.0576 -0.1245 -0.1801 0.0130 0.1440 0.0087 -0.0148 39 FE2 2px -0.0886 0.0567 0.0233 -0.1288 -0.2979 -0.4020 0.0718 -0.3610 0.0037 0.0033 40 FE2 2px -0.0112 -0.0242 0.0019 0.1479 0.2418 0.1895 -0.0451 0.0967 -0.0142 0.0049 41 FE2 2pz -0.0182 0.0097 0.0029 -0.0094 0.0081 0.0042 0.0441 -0.0023 0.0200 0.0097 42 FE2 2pz -0.1790 0.0969 0.0159 -0.0919 0.0814 0.0441 0.4667 -0.0243 0.2124 0.1070 43 FE2 2pz 0.1638 -0.0830 -0.0658 0.1070 -0.0919 -0.0484 -0.5282 0.0298 -0.2639 -0.1419 44 FE2 2pz 0.4502 -0.2371 0.2938 -0.1076 -0.0221 -0.0865 -0.6470 0.0064 -0.0518 0.6425 45 FE2 2pz 0.2219 -0.2007 0.2135 -0.2978 0.0720 -0.0906 -0.2230 0.0012 0.0512 0.2544 46 FE2 3d0 -0.2097 0.1571 -0.2533 -0.0413 0.0338 0.0103 0.1606 0.0166 -0.1973 0.1158 47 FE2 3d0 0.5207 -0.3797 0.5716 0.1079 -0.0925 -0.0288 -0.3829 -0.0434 0.4956 -0.2309 48 FE2 3d0 0.0853 0.0394 0.1228 -0.0069 0.1272 0.0885 -0.0414 0.0322 -0.1819 0.2774 49 FE2 3d1+ 0.0185 -0.0403 -0.0031 -0.0244 -0.0451 0.0071 0.0016 -0.0557 -0.0028 0.0027 50 FE2 3d1+ -0.0551 0.0903 0.0107 0.1583 0.2701 0.0062 -0.0179 0.1366 -0.0023 -0.0065 51 FE2 3d1+ -0.0862 0.0146 0.0194 -0.1017 -0.1442 -0.0123 0.0314 -0.3152 0.0255 0.0131 52 FE2 3d2+ -0.0291 0.0467 0.0048 -0.0225 -0.0316 -0.0246 0.0016 0.0975 0.0067 -0.0026 53 FE2 3d2+ 0.0549 -0.0998 -0.0078 0.1114 0.1731 0.0762 -0.0115 -0.2221 -0.0173 0.0059 54 FE2 3d2+ -0.0461 -0.0286 -0.0057 0.0191 -0.0133 -0.0571 -0.0227 0.2045 -0.0362 0.0007 55 FE2 4f0 -0.0317 0.0184 -0.0278 -0.0085 0.0063 0.0015 0.0376 0.0020 -0.0350 0.0234 56 FE2 4f1+ 0.0224 0.0090 -0.0008 -0.0133 -0.0206 0.0237 -0.0013 0.0064 -0.0005 0.0017 57 FE2 4f2+ 0.0189 0.0168 0.0007 -0.0216 -0.0323 0.0148 -0.0009 0.0279 0.0016 -0.0011 58 FE2 4f3+ 0.0131 -0.0063 -0.0124 0.0091 -0.0074 -0.0022 -0.0356 -0.0034 0.0421 -0.0248 59 H1 1s 0.2265 0.0500 -0.0579 -0.0288 -0.0356 0.0156 0.1034 0.0353 -0.0891 0.0187 60 H1 1s 0.0357 0.1069 0.1026 -0.0478 0.0123 0.0462 -0.0243 0.0265 -0.0212 -0.0602 61 H23 1s 0.0578 -0.1798 -0.1200 0.0313 0.0363 -0.0037 0.1952 -0.0172 -0.1886 0.0396 62 H23 1s -0.2080 -0.0286 0.1816 -0.0456 0.0467 -0.0421 -0.0051 -0.0094 -0.0571 -0.1647 63 O1 1s -0.4100 -0.1716 0.1007 -0.3166 -0.2774 0.2719 -0.1137 -0.0680 0.1423 -0.2333 64 O1 1s -0.2798 -0.0643 0.0224 -0.3148 -0.3598 0.3627 -0.1843 -0.1156 0.1283 -0.3238 65 O1 2px 0.0961 0.0217 0.0039 -0.0658 -0.0807 0.0857 0.0197 0.0190 -0.0475 -0.0533 66 O1 2px -0.3091 -0.1341 0.0344 0.1878 0.2564 -0.2041 -0.0692 -0.0430 0.1730 0.1435 67 O1 2px 0.0428 -0.1490 -0.3015 0.0690 -0.1128 -0.0793 -0.0503 -0.0734 0.0657 0.0518 68 O1 2pz 0.1222 -0.0377 0.0875 -0.0138 -0.0326 -0.0048 -0.0567 0.0505 0.0390 0.0374 69 O1 2pz -0.1861 0.1095 -0.1302 0.0587 0.0502 0.0268 0.1186 -0.1909 -0.0502 -0.0704 70 O1 2pz 0.0128 -0.1054 -0.0229 -0.0936 -0.0853 -0.1260 -0.2854 0.1805 -0.2302 0.1207 71 O1 3d0 -0.1236 -0.0210 -0.2553 0.2408 0.1999 -0.5341 -0.2742 -0.1286 0.2328 -0.1657 72 O1 3d1+ -0.0109 0.1107 0.0182 -0.0006 -0.1157 -0.0538 0.0245 -0.0800 0.0425 0.1534 73 O1 3d2+ 0.4981 0.1382 -0.2586 0.1462 0.0655 -0.2691 0.0612 0.0398 -0.1366 -0.0337 74 O23 1s -0.2273 0.5355 0.3195 0.0259 0.4405 -0.2712 -0.1930 0.0605 0.2936 -0.4939 75 O23 1s -0.3299 0.4163 0.1480 0.1573 0.4359 -0.3807 -0.3055 0.1237 0.2736 -0.6865 76 O23 2px -0.0245 0.0362 -0.0130 -0.0716 -0.0887 0.1185 -0.0230 -0.0204 0.0507 0.0537 77 O23 2px 0.0724 -0.0575 -0.0202 0.1602 0.2009 -0.2278 0.0750 0.0496 -0.1852 -0.1520 78 O23 2px -0.0660 -0.0459 0.2247 -0.2420 -0.1042 -0.0252 0.0887 -0.1901 -0.0747 -0.0620 79 O23 2py 0.0871 0.0279 -0.0262 -0.0245 -0.0449 0.0301 -0.0414 0.0183 0.0874 0.1062 80 O23 2py -0.2459 -0.1781 -0.0346 0.1505 0.1524 -0.1018 0.1469 -0.0207 -0.3290 -0.3009 81 O23 2py -0.2510 0.0189 0.4638 -0.1213 0.1111 -0.0514 0.1505 0.0422 -0.0962 -0.1261 82 O23 2pz 0.2238 -0.2065 0.1704 0.0194 0.0192 -0.0124 -0.1276 -0.0585 0.0610 0.0884 83 O23 2pz -0.3819 0.2738 -0.2765 0.0334 -0.0786 0.0086 0.2732 0.2006 -0.0586 -0.1814 84 O23 2pz 0.0785 -0.1506 -0.0516 -0.3928 -0.0312 -0.2386 -0.5684 -0.1245 -0.3639 0.2912 85 O23 3d2- -0.0286 -0.3759 -0.4600 0.1993 -0.0858 0.0001 0.0766 0.1524 -0.2250 -0.0474 86 O23 3d1- 0.0532 0.0330 0.0206 -0.0331 0.0362 0.0082 -0.0372 -0.6114 -0.1292 -0.2802 87 O23 3d0 0.0280 0.1651 -0.5146 0.0209 -0.3772 0.4778 -0.6184 0.0841 0.4684 -0.3408 88 O23 3d1+ 0.0665 0.0177 0.0338 -0.0906 -0.2061 -0.1439 0.0315 0.9508 0.0570 -0.1620 89 O23 3d2+ -0.2634 0.1579 0.2929 0.0824 0.3332 -0.5063 0.0082 0.2935 0.1908 0.0426 90 N12 1s -0.0194 -0.0830 -0.0734 -0.1648 0.0963 -0.0116 -0.0224 0.0043 0.0199 0.0061 91 N12 2px 0.0452 0.1324 0.1198 0.2354 -0.1479 0.0265 0.0331 0.0268 -0.0231 0.0107 92 N12 2px 0.0571 -0.3339 -0.2346 -0.5024 0.2624 -0.0086 -0.1292 0.1752 0.0784 0.0828 93 N12 2py 0.0732 0.2153 0.2049 0.4058 -0.2421 0.0481 0.0527 -0.0383 -0.0465 0.0191 94 N12 2py 0.1341 -0.4870 -0.3935 -0.9026 0.5134 -0.1655 -0.2121 -0.0649 0.1416 0.1622 95 N12 2pz 0.0344 0.2096 0.1508 0.3446 -0.2128 0.0382 0.0373 -0.0034 -0.0256 0.0142 96 N12 2pz 0.0013 -0.3487 -0.3239 -0.8812 0.5028 -0.0444 -0.2455 0.1386 0.2609 0.1367 97 N3 1s 0.0266 0.1159 -0.0037 -0.0671 0.0270 0.0045 -0.0054 -0.0013 0.0072 0.0015 98 N3 2px 0.0339 0.2183 -0.0135 -0.1139 0.0457 0.0160 -0.0145 -0.0097 0.0158 0.0008 99 N3 2px -0.1838 -0.2774 0.0300 0.2484 -0.0815 -0.0277 0.0641 -0.0289 -0.0209 -0.0644 100 N3 2pz -0.0831 -0.4201 0.0116 0.2234 -0.0782 -0.0368 0.0187 0.0032 -0.0162 0.0167 101 N3 2pz 0.2500 0.6796 -0.0227 -0.5556 0.2448 0.0420 -0.1230 -0.1501 0.1461 0.0849 102 N45 1s 0.0183 -0.0163 -0.0135 -0.0394 -0.1054 -0.0596 0.1364 -0.0446 0.1429 -0.0330 103 N45 2px -0.0325 0.0261 0.0118 0.0584 0.1535 0.1012 -0.1757 0.0511 -0.1984 0.0541 104 N45 2px 0.0394 0.0112 -0.1008 -0.1427 -0.3407 -0.1248 0.4682 -0.2295 0.4205 -0.1163 105 N45 2py -0.0636 0.0571 0.0238 0.0893 0.2483 0.1567 -0.3104 0.1196 -0.3472 0.0934 106 N45 2py 0.0471 -0.0243 -0.1792 -0.1393 -0.4335 -0.3119 0.7502 -0.1298 0.6673 -0.1991 107 N45 2pz 0.0165 -0.0190 -0.0548 -0.0730 -0.1907 -0.1197 0.2940 -0.0806 0.2543 -0.0495 108 N45 2pz -0.0150 0.0354 0.1180 0.1639 0.4889 0.2597 -0.7376 0.2992 -0.7979 0.3161 109 N6 1s 0.0215 -0.0053 -0.0072 0.0677 0.1085 0.0839 0.0442 0.0233 0.0638 -0.0137 110 N6 2px 0.0677 -0.0178 -0.0128 0.1879 0.3019 0.2542 0.1092 0.0708 0.1803 -0.0455 111 N6 2px -0.0672 0.0012 0.1025 -0.4050 -0.6544 -0.5618 -0.3170 -0.1221 -0.3723 0.1019 112 N6 2pz 0.0366 -0.0055 -0.0283 0.1320 0.2132 0.1803 0.1061 0.0439 0.1193 -0.0203 113 N6 2pz -0.0422 0.0285 0.0661 -0.3064 -0.4514 -0.3505 -0.2433 -0.1752 -0.3462 0.1482 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0043 0.0177 0.1374 0.0637 0.0055 -0.1004 -0.3733 0.0092 0.0287 -0.1203 2 FE1 1s 0.0184 0.0735 0.5907 0.2727 0.0234 -0.4200 -1.6185 0.0405 0.1275 -0.5300 3 FE1 1s -0.0169 -0.0561 -0.5425 -0.2473 -0.0206 0.3189 1.4627 -0.0385 -0.1257 0.5072 4 FE1 1s 0.0180 -0.0349 0.2893 0.1312 0.0218 0.4107 -0.1471 0.0161 0.0468 -0.0704 5 FE1 1s -0.0624 -0.0933 1.1942 0.4335 0.0206 -0.3331 1.1505 -0.0318 -0.1419 1.0443 6 FE1 1s 0.0008 0.0083 0.0850 0.0466 0.0081 0.0090 0.0833 -0.0019 -0.0137 0.0799 7 FE1 2px 0.0089 0.0579 -0.0242 0.0373 0.0193 -0.0035 0.0008 0.0007 -0.0048 -0.0007 8 FE1 2px 0.0963 0.6581 -0.2919 0.4534 0.2305 -0.0425 0.0079 0.0162 -0.0571 -0.0086 9 FE1 2px -0.1259 -0.8136 0.3765 -0.5848 -0.3154 0.0566 -0.0104 -0.0114 0.0806 0.0117 10 FE1 2px 0.0315 0.1352 -0.3170 0.5245 0.1849 -0.0260 -0.0251 -0.2698 -0.2067 -0.0449 11 FE1 2px 0.1005 0.0253 -0.0215 0.0479 -0.0320 -0.0048 0.0106 -0.0571 -0.0045 -0.0014 12 FE1 2pz -0.0002 0.0003 -0.0190 -0.0046 0.0022 0.0553 -0.0243 0.0012 0.0021 -0.0102 13 FE1 2pz -0.0025 0.0018 -0.2398 -0.0604 0.0267 0.6729 -0.2843 0.0151 0.0275 -0.1307 14 FE1 2pz 0.0024 -0.0073 0.3146 0.0782 -0.0357 -0.8967 0.4235 -0.0213 -0.0384 0.1883 15 FE1 2pz 0.0265 0.0724 -0.5409 -0.2027 0.0113 0.7279 -1.2783 0.0421 0.1032 -0.6237 16 FE1 2pz 0.0034 -0.0068 -0.2801 -0.1253 -0.0154 -0.0727 -0.2406 0.0057 0.0402 -0.2647 17 FE1 3d0 -0.0003 0.0043 -0.0305 -0.0085 0.0017 0.0531 -0.0209 0.0008 0.0034 -0.0244 18 FE1 3d0 -0.0009 -0.0205 0.1462 0.0471 -0.0039 -0.1405 0.0901 -0.0042 -0.0183 0.1253 19 FE1 3d0 -0.0040 0.0577 0.0348 0.1044 0.0238 -0.1140 0.3688 -0.0094 -0.0265 0.0561 20 FE1 3d1+ -0.0626 -0.0497 0.0169 -0.0299 -0.0173 0.0119 -0.0095 -0.0113 -0.0138 -0.0062 21 FE1 3d1+ 0.1461 0.2476 -0.0584 0.0869 0.0912 -0.0287 0.0191 0.0661 0.0572 0.0174 22 FE1 3d1+ -0.0680 0.1289 0.0370 -0.0930 -0.0605 0.0823 -0.0834 0.1007 0.0271 -0.0346 23 FE1 3d2+ -0.1214 0.0968 -0.0246 0.0397 -0.0023 -0.0024 -0.0028 -0.0020 0.0023 -0.0022 24 FE1 3d2+ 0.3041 -0.3224 0.0731 -0.1089 -0.0225 0.0033 0.0141 -0.0188 -0.0216 0.0064 25 FE1 3d2+ -0.1250 0.0979 -0.0035 -0.0204 0.0176 0.0363 -0.0459 -0.0961 -0.0174 -0.0389 26 FE1 4f0 0.0093 0.0310 -0.2947 -0.1769 -0.0274 0.3488 0.0810 0.0037 0.0241 -0.1075 27 FE1 4f1+ 0.0537 0.6010 0.3202 -0.5215 -0.4460 0.0468 0.0228 -0.1094 -0.0634 -0.0186 28 FE1 4f2+ 0.0843 -0.2587 0.0489 -0.0853 -0.0250 0.0287 -0.0258 -0.3170 -0.1925 -0.0576 29 FE1 4f3+ 0.0049 0.0227 0.1049 0.0470 0.0003 -0.1021 -0.2685 -0.0113 -0.0656 0.2217 30 FE2 1s 0.0026 -0.0060 -0.1753 -0.1093 -0.0227 -0.1706 0.0704 -0.0008 0.0085 -0.0647 31 FE2 1s 0.0100 -0.0246 -0.7288 -0.4528 -0.0942 -0.7138 0.3043 -0.0032 0.0383 -0.2879 32 FE2 1s -0.0052 0.0183 0.5793 0.3521 0.0725 0.5626 -0.2837 0.0014 -0.0396 0.2930 33 FE2 1s -0.0316 -0.0076 0.2280 0.1765 0.0450 0.5631 0.0251 0.0031 0.0150 -0.0997 34 FE2 1s 0.0708 0.0847 -1.3016 -0.5235 -0.0522 -0.1258 -1.0607 0.0259 0.1525 -1.1121 35 FE2 1s 0.0000 -0.0032 -0.0983 -0.0482 -0.0040 0.0646 -0.1186 0.0040 0.0125 -0.0780 36 FE2 2px 0.0216 0.0186 0.0134 -0.0348 0.0602 -0.0008 0.0004 0.0367 0.0149 0.0039 37 FE2 2px 0.2373 0.2036 0.1556 -0.4041 0.7080 -0.0098 0.0043 0.4350 0.1766 0.0470 38 FE2 2px -0.2937 -0.2556 -0.1914 0.4971 -0.8683 0.0121 -0.0058 -0.5771 -0.2333 -0.0618 39 FE2 2px 0.2572 0.0060 0.1585 -0.3171 0.2113 0.0157 0.0037 0.6428 0.2298 0.0613 40 FE2 2px 0.0604 -0.0125 0.0321 -0.0641 0.0079 0.0032 -0.0012 0.0146 0.0029 0.0004 41 FE2 2pz -0.0009 -0.0010 -0.0337 -0.0212 -0.0046 -0.0498 -0.0157 0.0001 0.0039 -0.0220 42 FE2 2pz -0.0103 -0.0119 -0.3907 -0.2466 -0.0540 -0.5807 -0.1834 0.0013 0.0455 -0.2550 43 FE2 2pz 0.0124 0.0126 0.4778 0.2980 0.0654 0.7237 0.2508 -0.0027 -0.0633 0.3569 44 FE2 2pz 0.0132 0.0066 -0.3532 -0.1511 -0.0068 -0.1199 -0.7140 0.0289 0.1250 -0.7176 45 FE2 2pz 0.0102 0.0285 -0.3613 -0.1363 -0.0071 0.1920 -0.3736 0.0103 0.0381 -0.2937 46 FE2 3d0 -0.0017 -0.0058 0.0639 0.0296 0.0006 -0.0293 -0.0301 -0.0024 -0.0095 0.0492 47 FE2 3d0 0.0046 0.0168 -0.1820 -0.0781 0.0023 0.1310 0.0337 0.0087 0.0288 -0.1566 48 FE2 3d0 -0.0148 -0.0156 0.0166 0.0126 -0.0072 0.1156 -0.2859 -0.0010 0.0293 -0.1540 49 FE2 3d1+ 0.1369 0.0325 0.0129 -0.0357 0.0685 0.0014 0.0002 0.0062 -0.0152 -0.0024 50 FE2 3d1+ -0.3181 -0.1402 -0.0397 0.1203 -0.2791 -0.0041 0.0011 -0.0290 0.0254 0.0039 51 FE2 3d1+ 0.2811 0.0131 0.0292 -0.0591 -0.1104 0.0474 -0.0352 0.1169 0.0003 -0.0183 52 FE2 3d2+ -0.2433 0.0020 0.0289 -0.0601 0.0791 -0.0014 0.0017 0.0406 0.0519 0.0115 53 FE2 3d2+ 0.5803 -0.0465 -0.0774 0.1687 -0.2652 0.0073 -0.0075 -0.1158 -0.1437 -0.0333 54 FE2 3d2+ -0.2971 0.0512 0.0575 -0.0921 0.0845 -0.0421 0.0405 0.1366 0.1340 0.0476 55 FE2 4f0 0.0019 -0.0036 0.3028 0.1681 0.0256 -0.0335 0.4847 -0.0013 0.0209 0.0151 56 FE2 4f1+ 0.0409 0.0698 0.0013 -0.0400 0.2505 -0.0079 -0.0070 -0.7259 0.6026 0.0867 57 FE2 4f2+ -0.1280 0.0528 0.0436 -0.1283 0.4176 -0.0075 0.0088 -0.3876 -0.7096 -0.1341 58 FE2 4f3+ -0.0006 -0.0036 -0.2144 -0.1294 -0.0267 -0.0278 -0.1543 -0.0265 -0.1445 0.8686 59 H1 1s 0.0781 0.0369 -0.0238 0.0140 0.0557 -0.0297 -0.0214 0.0296 0.0001 0.0082 60 H1 1s 0.0439 0.0891 -0.0044 -0.1140 -0.0259 0.1063 -0.0780 -0.0983 0.0272 0.0089 61 H23 1s -0.0767 -0.0380 0.0064 -0.0356 -0.0622 -0.0412 -0.0496 -0.0304 -0.0046 0.0113 62 H23 1s -0.0370 -0.0566 -0.1573 0.0418 0.0226 0.1342 -0.0921 0.1010 -0.0425 0.0395 63 O1 1s -0.2037 0.3497 -0.0970 -0.0614 0.2642 -0.2598 -0.0431 0.1024 0.0506 0.0207 64 O1 1s -0.3345 0.4615 -0.1369 -0.0971 0.3072 -0.2511 -0.0875 0.0988 0.0416 0.0829 65 O1 2px 0.0188 0.1031 -0.0445 -0.0363 0.0894 -0.1001 -0.0493 0.0280 0.0161 -0.0013 66 O1 2px -0.0620 -0.3659 0.1200 0.1247 -0.2693 0.1472 0.1652 -0.0556 -0.0506 -0.0558 67 O1 2px -0.1242 -0.1234 0.0628 0.0853 -0.0678 -0.0241 0.0929 -0.0135 -0.0500 0.0232 68 O1 2pz -0.0261 -0.0483 -0.0963 -0.0887 0.0591 0.0255 -0.0040 -0.0279 0.0077 -0.0418 69 O1 2pz 0.0641 0.1430 0.1645 0.1603 -0.1634 -0.0514 0.0045 0.1362 0.0335 0.0623 70 O1 2pz -0.0312 -0.0574 -0.0651 -0.2223 0.0968 -0.1104 0.0791 0.1476 0.0703 -0.0212 71 O1 3d0 -0.3199 0.1251 0.0165 -0.0732 0.0264 -0.1241 0.0763 -0.0321 0.0498 -0.0370 72 O1 3d1+ 0.0334 -0.2700 -0.1049 -0.4921 0.1925 0.0388 0.1226 0.0971 0.0685 -0.0272 73 O1 3d2+ 0.0533 0.1730 -0.0832 0.0079 0.1871 -0.2174 -0.0568 0.1174 0.0260 -0.0404 74 O23 1s 0.2074 -0.2923 -0.1208 -0.0770 -0.3098 -0.4839 -0.0873 -0.1141 -0.0694 0.0065 75 O23 1s 0.3398 -0.3687 -0.2154 -0.0932 -0.3555 -0.4664 -0.1717 -0.1162 -0.1056 0.1314 76 O23 2px -0.1377 0.0915 0.0136 0.0513 0.1184 0.0879 0.0545 0.0724 0.0295 0.0143 77 O23 2px 0.2683 -0.2488 -0.0520 -0.1339 -0.2974 -0.1143 -0.1793 -0.1656 -0.0783 0.0230 78 O23 2px -0.4719 0.0191 -0.0435 -0.1047 -0.0103 0.0144 -0.0828 -0.0032 0.0187 -0.0231 79 O23 2py 0.0972 0.0556 0.0689 0.0296 0.0648 0.1774 0.0734 -0.0069 0.0032 0.0022 80 O23 2py -0.2119 -0.2318 -0.2215 -0.0485 -0.2016 -0.2650 -0.2539 0.0250 -0.0600 0.0917 81 O23 2py 0.1529 -0.1296 -0.1552 -0.0166 -0.0959 0.0469 -0.1592 0.0013 -0.0512 -0.0503 82 O23 2pz 0.0236 0.0299 -0.2310 -0.0918 -0.0867 0.0623 -0.0176 0.0290 0.0191 -0.0882 83 O23 2pz -0.0612 -0.0917 0.3875 0.1681 0.2209 -0.1294 0.0307 -0.1353 -0.0790 0.1093 84 O23 2pz 0.0822 0.1336 -0.4403 0.0740 -0.1065 -0.0793 -0.0250 -0.1549 -0.0637 -0.1922 85 O23 3d2- 0.4312 -0.1831 -0.0023 -0.1376 -0.2142 -0.3173 -0.1256 -0.1404 -0.0473 -0.1071 86 O23 3d1- 0.1953 -0.0814 0.5806 0.0906 0.2027 -0.0246 -0.2275 -0.0021 -0.0349 0.0718 87 O23 3d0 0.3281 -0.1247 -0.0506 0.0332 -0.0443 -0.2578 0.1582 0.0310 -0.0261 -0.0894 88 O23 3d1+ -0.2524 -0.3043 0.4820 -0.2186 0.1501 0.0090 -0.1417 0.2004 0.1532 0.0709 89 O23 3d2+ 0.8362 0.0534 0.0333 0.0280 0.0876 0.1852 0.0867 -0.0176 -0.0904 0.0427 90 N12 1s 0.0014 -0.0270 0.0193 -0.0164 -0.0091 -0.0070 0.0139 -0.0042 0.0011 0.0041 91 N12 2px 0.0223 0.0623 -0.0434 0.0445 0.0289 0.0222 -0.0427 0.0020 -0.0026 -0.0220 92 N12 2px 0.0689 -0.0514 -0.0258 0.0129 -0.0270 0.1010 -0.1201 -0.0054 0.0130 -0.0718 93 N12 2py -0.0272 0.0991 -0.0634 0.0591 0.0313 0.0428 -0.0774 0.0099 0.0059 -0.0374 94 N12 2py -0.0400 0.0463 -0.0669 0.0178 0.0335 0.2219 -0.2622 -0.0060 0.0109 -0.1599 95 N12 2pz 0.0015 0.0832 -0.0472 0.0466 0.0287 0.0585 -0.0985 0.0094 0.0070 -0.0382 96 N12 2pz 0.0234 -0.0235 -0.0520 -0.0214 0.0065 0.1548 -0.2726 -0.0120 0.0123 -0.0842 97 N3 1s 0.0041 0.0229 -0.0033 0.0144 0.0054 -0.0104 0.0142 0.0033 -0.0015 0.0043 98 N3 2px -0.0023 0.0393 -0.0133 0.0361 0.0154 -0.0076 0.0105 -0.0008 -0.0071 0.0049 99 N3 2px -0.0355 -0.0086 -0.0050 0.0430 0.0160 -0.0694 0.0682 -0.0257 -0.0300 0.0549 100 N3 2pz -0.0075 -0.1292 0.0371 -0.0866 -0.0386 0.0597 -0.0787 -0.0051 0.0117 -0.0323 101 N3 2pz 0.0312 0.0258 0.0083 -0.0518 -0.0189 0.0751 -0.1163 0.0222 0.0242 -0.0391 102 N45 1s 0.0057 -0.0032 -0.0027 0.0125 -0.0198 0.0200 0.0021 -0.0067 -0.0012 -0.0078 103 N45 2px 0.0364 0.0155 0.0213 -0.0299 0.0569 -0.0252 0.0062 0.0399 0.0119 0.0150 104 N45 2px 0.1648 -0.0315 0.0575 0.0389 -0.0408 0.1448 0.0548 -0.0278 -0.0319 0.0346 105 N45 2py -0.0545 0.0172 0.0346 -0.0453 0.0796 -0.0431 0.0093 0.0390 0.0146 0.0234 106 N45 2py -0.0942 0.0152 0.1142 0.0376 0.0723 0.2017 0.1312 0.0878 0.0300 0.0960 107 N45 2pz 0.0021 -0.0191 -0.0133 0.0380 -0.0641 0.0113 -0.0204 -0.0257 -0.0082 -0.0224 108 N45 2pz -0.0971 -0.0160 -0.0508 -0.0075 -0.0157 -0.1685 -0.1349 -0.0531 -0.0076 -0.0851 109 N6 1s -0.0116 0.0050 0.0018 -0.0075 0.0196 0.0076 0.0003 0.0063 0.0028 -0.0031 110 N6 2px -0.0446 0.0279 0.0102 -0.0571 0.0949 0.0205 -0.0060 0.0515 0.0234 -0.0051 111 N6 2px 0.0460 -0.0056 -0.0344 -0.0620 0.0305 -0.1238 -0.0598 0.0786 0.0368 -0.0313 112 N6 2pz -0.0138 0.0224 0.0102 -0.0325 0.0638 0.0028 -0.0096 0.0249 0.0128 -0.0073 113 N6 2pz 0.1194 -0.0002 -0.0058 -0.0414 0.0010 -0.0592 -0.0766 0.0543 0.0328 -0.0412 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.2715 -0.0697 0.0763 0.1091 0.0052 -0.0051 0.0293 0.0046 -0.1307 0.0718 2 FE1 1s 1.2094 -0.3078 0.3370 0.4928 0.0347 -0.0297 0.1763 0.0236 -0.7160 0.3907 3 FE1 1s -1.2087 0.2947 -0.3212 -0.5035 -0.0879 0.0586 -0.3768 -0.0267 1.0506 -0.5405 4 FE1 1s 0.7288 -0.1788 0.2293 0.5351 0.2259 -0.1524 1.5692 0.1981 -1.5239 1.0649 5 FE1 1s -0.0972 0.5946 -0.8310 2.0502 1.2625 -0.4632 2.3486 -0.5431 -2.2331 0.3644 6 FE1 1s 0.0053 0.0214 -0.0545 0.1737 -0.0413 0.0203 0.0297 -0.0038 0.0064 0.0790 7 FE1 2px -0.0020 -0.0187 -0.0103 0.0005 -0.0089 -0.0063 0.0028 -0.0062 -0.0024 -0.0032 8 FE1 2px -0.0229 -0.2273 -0.1237 0.0064 -0.1138 -0.0808 0.0643 -0.1047 -0.0696 -0.0911 9 FE1 2px 0.0346 0.3191 0.1746 -0.0082 0.2423 0.1470 -0.1310 0.1868 0.1483 0.1647 10 FE1 2px -0.0649 -0.4225 -0.2291 -0.0052 -1.4232 -0.3366 0.6312 0.0546 -0.9170 -0.4666 11 FE1 2px 0.0104 0.0202 0.0070 -0.0023 0.1145 -0.1434 0.0640 -0.1431 -0.1066 -0.2031 12 FE1 2pz 0.0044 -0.0092 0.0188 -0.0044 -0.0005 0.0002 0.0003 0.0008 0.0056 -0.0020 13 FE1 2pz 0.0619 -0.1147 0.2339 -0.0557 -0.0049 0.0027 -0.0013 0.0187 0.0986 -0.0218 14 FE1 2pz -0.0768 0.1672 -0.3392 0.0976 0.0245 -0.0120 0.0424 -0.0353 -0.2559 0.0718 15 FE1 2pz 0.0095 -0.3781 0.7018 -0.7219 -0.3994 0.2048 -1.5904 0.0681 1.9420 -0.9727 16 FE1 2pz -0.0190 -0.1151 0.1903 -0.6780 -0.1041 0.0347 -0.3164 0.1134 0.3968 -0.2538 17 FE1 3d0 0.0018 -0.0275 0.0433 -0.0355 -0.0515 0.0215 -0.1109 0.0048 0.0936 -0.0219 18 FE1 3d0 0.0071 0.1005 -0.1557 0.1881 0.1990 -0.0879 0.5134 -0.0182 -0.4413 0.1591 19 FE1 3d0 -0.0331 0.0446 -0.2124 -0.0064 -0.4443 0.1547 -0.6094 0.0153 0.2759 0.0953 20 FE1 3d1+ -0.0053 -0.0247 -0.0058 -0.0016 -0.1924 0.0261 0.0491 0.0178 -0.0563 -0.0364 21 FE1 3d1+ 0.0223 0.0683 0.0228 0.0072 0.7995 -0.1416 -0.2394 -0.2175 0.2955 0.1036 22 FE1 3d1+ 0.0475 -0.0015 0.0727 0.0251 -0.2391 0.2093 -0.0616 0.0368 0.1809 -0.1786 23 FE1 3d2+ 0.0011 -0.0400 -0.0167 0.0058 0.1556 -0.0178 -0.0178 0.0118 0.0000 -0.0503 24 FE1 3d2+ -0.0121 0.1050 0.0368 -0.0211 -0.6352 0.1083 0.1029 0.0329 -0.0534 0.2115 25 FE1 3d2+ 0.0571 -0.0898 0.0076 0.0471 0.7718 -0.8161 0.1071 -0.0530 -0.3965 -0.9602 26 FE1 4f0 0.0477 -0.0390 0.0849 -0.1163 0.0221 -0.0083 0.0321 0.0031 -0.0073 -0.0295 27 FE1 4f1+ -0.0089 -0.0546 -0.0413 -0.0049 -0.0754 0.0174 0.0183 0.0717 -0.0272 0.0374 28 FE1 4f2+ -0.1012 -0.7506 -0.3842 0.0211 0.1410 0.0144 -0.0325 -0.0414 0.0588 0.0255 29 FE1 4f3+ -0.6980 -0.1754 0.5421 -0.0426 0.0351 -0.0131 0.0453 -0.0044 -0.0804 0.0181 30 FE2 1s 0.0202 -0.0667 0.1360 0.3988 -0.0297 0.0144 -0.1517 -0.0011 0.0884 -0.1180 31 FE2 1s 0.0823 -0.2909 0.5940 1.7575 -0.1426 0.0713 -0.7815 -0.0032 0.4902 -0.6449 32 FE2 1s -0.0527 0.2722 -0.5586 -1.6713 0.1665 -0.0868 0.9514 -0.0103 -0.7696 0.9250 33 FE2 1s -0.1238 -0.1345 0.3502 0.8769 -0.0640 0.0596 -0.9542 0.1302 1.6934 -1.7267 34 FE2 1s 0.0164 -0.4899 0.6474 -2.5603 -1.1025 0.4058 -1.9742 0.3915 2.1173 -0.4514 35 FE2 1s -0.0011 -0.0330 0.0748 -0.0998 0.0002 -0.0046 -0.1262 0.0144 0.0059 -0.0180 36 FE2 2px -0.0028 -0.0131 -0.0071 0.0005 0.0101 0.0130 -0.0016 -0.0023 0.0026 0.0017 37 FE2 2px -0.0340 -0.1608 -0.0876 0.0061 0.1326 0.2276 -0.0193 -0.0450 0.0312 0.0243 38 FE2 2px 0.0435 0.2065 0.1121 -0.0087 -0.2241 -0.4186 0.0397 0.0405 -0.0659 -0.0732 39 FE2 2px -0.0317 -0.0686 -0.0363 0.0100 0.4752 1.7434 -0.2301 0.8425 0.3421 0.7164 40 FE2 2px -0.0021 0.0217 0.0099 -0.0067 0.0050 0.0386 -0.0790 -0.1191 0.0856 0.0655 41 FE2 2pz 0.0064 -0.0061 0.0069 -0.0439 -0.0019 0.0008 -0.0071 -0.0001 0.0025 -0.0033 42 FE2 2pz 0.0784 -0.0737 0.0848 -0.5435 -0.0213 0.0095 -0.1323 -0.0031 0.0376 -0.0641 43 FE2 2pz -0.0969 0.0996 -0.1136 0.7712 0.0448 -0.0211 0.2614 0.0009 -0.1362 0.1726 44 FE2 2pz -0.0533 -0.2224 0.3437 -1.7566 -0.2288 0.1350 -0.9586 0.1402 2.0046 -1.4916 45 FE2 2pz -0.0048 -0.1403 0.2238 -0.3963 -0.3120 0.1117 -0.6618 0.0947 0.4891 -0.0041 46 FE2 3d0 0.0054 0.0290 -0.0497 0.0855 0.0104 -0.0061 0.0045 -0.0116 -0.1123 0.0641 47 FE2 3d0 -0.0288 -0.1003 0.1787 -0.2667 -0.0569 0.0304 -0.0639 0.0529 0.5460 -0.2902 48 FE2 3d0 0.0059 0.0468 -0.0747 -0.2872 0.0960 -0.0148 -0.2933 -0.1432 -0.5075 -0.1498 49 FE2 3d1+ 0.0015 -0.0048 -0.0016 0.0020 -0.0300 -0.2502 -0.0176 -0.0491 0.0207 0.0107 50 FE2 3d1+ -0.0036 0.0378 0.0166 -0.0090 0.0746 0.9860 0.0683 0.3530 -0.0934 0.0264 51 FE2 3d1+ 0.0388 0.0500 0.0710 0.0250 0.1691 -0.4239 -0.2223 0.3810 0.3754 0.6542 52 FE2 3d2+ -0.0097 -0.0417 -0.0232 0.0018 -0.0451 -0.1213 -0.0088 0.0159 0.0056 -0.0284 53 FE2 3d2+ 0.0282 0.1245 0.0718 -0.0054 0.1269 0.5049 0.0397 0.0344 -0.0336 0.1415 54 FE2 3d2+ -0.0343 -0.0212 -0.0496 -0.0155 0.1804 -0.2470 -0.2109 0.3790 0.1740 -0.2082 55 FE2 4f0 0.3911 -0.3656 0.5510 -0.1806 -0.0218 0.0081 -0.0422 -0.0037 0.0024 0.0118 56 FE2 4f1+ -0.0037 0.0932 0.0437 0.0023 0.0049 0.0694 -0.0013 0.0866 -0.0018 0.0447 57 FE2 4f2+ 0.0685 0.2515 0.1333 -0.0104 0.0378 0.1015 -0.0062 0.0824 0.0000 0.0194 58 FE2 4f3+ 0.3344 -0.0570 -0.0032 -0.0578 -0.0073 0.0041 -0.0153 0.0024 0.0456 -0.0407 59 H1 1s 0.0001 -0.0245 -0.0103 0.0099 0.0455 0.0185 -0.4912 -0.8210 -0.2567 0.4492 60 H1 1s -0.0101 0.0820 0.0603 0.0273 -0.1691 0.2838 -0.2183 -0.8010 -0.0256 -0.9056 61 H23 1s 0.0045 0.0198 0.0174 0.0121 -0.0987 0.0178 -1.0015 0.6775 -0.8973 -0.4365 62 H23 1s -0.0885 -0.0751 -0.0416 0.0750 0.0691 -0.2151 -0.7151 0.6902 0.0617 1.2181 63 O1 1s -0.0043 -0.0826 -0.0389 0.0342 0.3219 -0.5942 -0.1108 -0.0274 0.4051 0.2678 64 O1 1s -0.0447 -0.0294 0.0063 0.0559 0.4990 -0.9163 -0.2480 -0.0586 0.7943 0.6279 65 O1 2px 0.0105 -0.0307 0.0064 0.0282 -0.0107 -0.0247 -0.1696 -0.3701 -0.0066 -0.1215 66 O1 2px 0.0115 0.0394 -0.0438 -0.0944 -0.2177 0.3085 0.7866 1.4680 -0.0364 0.2418 67 O1 2px -0.0267 0.0463 -0.0245 -0.1137 -0.3690 0.2766 0.0188 0.3819 0.1146 0.3460 68 O1 2pz 0.0138 -0.0510 0.0390 -0.0587 -0.1140 -0.1749 0.0884 -0.1216 -0.2370 -0.0034 69 O1 2pz -0.0624 0.1370 -0.0174 0.0956 0.5413 0.6955 -0.4584 0.3793 0.9461 -0.0269 70 O1 2pz -0.0378 -0.0168 -0.0218 -0.2880 -0.0956 0.6553 -0.6594 0.0506 0.5417 0.3244 71 O1 3d0 0.0050 0.0143 -0.0469 -0.0684 0.0492 -0.0667 -0.1592 -0.3536 -0.0626 0.1029 72 O1 3d1+ -0.0348 -0.0591 0.1060 0.0193 -0.3976 -0.3193 0.1656 -0.0209 -0.1929 0.0679 73 O1 3d2+ 0.0508 -0.1178 -0.0220 0.0809 0.1425 -0.2374 0.2413 0.4642 0.1785 -0.0720 74 O23 1s -0.0137 0.0443 0.0215 0.0379 -0.5772 0.6760 0.4150 0.0794 0.1136 0.1294 75 O23 1s -0.1408 -0.0233 0.0104 0.0766 -0.9425 1.0642 0.6984 0.1623 0.1798 0.1307 76 O23 2px -0.0292 -0.0810 -0.0648 -0.0168 -0.0860 0.0993 0.2135 -0.0797 0.1164 0.1120 77 O23 2px 0.0145 0.1785 0.1573 0.0647 0.1074 -0.1507 -0.7809 0.3554 -0.4415 -0.2600 78 O23 2px 0.0220 0.0242 0.0666 0.1341 0.2368 -0.4155 -0.0826 0.3677 0.0986 0.0405 79 O23 2py -0.0057 0.0457 -0.0065 -0.0500 0.1156 -0.1280 0.2737 -0.3313 0.1117 -0.3791 80 O23 2py -0.0934 -0.1284 0.0148 0.1487 -0.6028 0.6019 -1.0843 1.2752 -0.5954 1.1825 81 O23 2py 0.0091 -0.0014 0.0687 0.1725 -0.4637 0.5242 0.0338 0.0931 -0.0983 0.6190 82 O23 2pz 0.0495 -0.0332 0.1289 -0.1149 0.1892 0.1353 0.0082 0.0892 -0.2254 0.1851 83 O23 2pz -0.2040 -0.0125 -0.2256 0.1762 -0.8295 -0.5466 -0.2048 -0.2799 0.8636 -0.8557 84 O23 2pz 0.0772 -0.1328 0.0765 -0.4915 -0.7357 -0.3719 -0.7824 0.1504 0.4126 -0.4328 85 O23 3d2- 0.1478 0.1783 0.1773 0.1189 -0.0421 0.0988 0.5271 -0.3937 0.3906 0.1115 86 O23 3d1- 0.0144 0.0382 -0.2230 -0.0518 -0.5169 -0.3249 -0.1129 -0.0322 0.1487 -0.2395 87 O23 3d0 0.0088 0.0423 -0.0953 -0.1421 -0.0359 0.0678 -0.2688 0.2883 -0.3624 -0.1256 88 O23 3d1+ 0.0270 0.1248 -0.0596 -0.0224 -0.0084 -0.0133 -0.1135 0.0157 0.1348 -0.1077 89 O23 3d2+ -0.0335 0.2033 0.0533 -0.0745 0.1177 -0.2456 -0.3645 0.1076 -0.1232 -0.0637 90 N12 1s 0.0039 0.0136 -0.0031 0.0079 0.0231 -0.0189 0.0157 -0.0004 -0.0010 -0.0123 91 N12 2px 0.0215 -0.0477 0.0130 -0.0044 -0.0415 -0.0254 0.1483 -0.0039 -0.2580 -0.2048 92 N12 2px 0.0668 -0.0042 0.0756 -0.0353 -0.0522 0.1218 -0.1336 0.0500 0.1455 0.1410 93 N12 2py 0.0395 -0.0645 0.0339 -0.0085 -0.0369 0.0345 0.1117 -0.0081 -0.0857 0.2027 94 N12 2py 0.1502 -0.1433 0.1132 -0.0266 -0.0616 -0.1364 -0.1314 0.0492 0.0830 -0.2374 95 N12 2pz 0.0333 -0.0514 0.0344 -0.0080 -0.0547 0.0340 -0.1977 -0.0457 0.2241 -0.0954 96 N12 2pz 0.1145 -0.0950 0.1145 0.0385 -0.0196 -0.0730 0.0691 0.0350 -0.0013 0.0897 97 N3 1s -0.0017 -0.0046 -0.0112 0.0041 -0.0059 0.0114 0.0250 -0.0077 -0.0138 -0.0032 98 N3 2px -0.0106 -0.0187 -0.0250 0.0023 -0.1364 0.0631 -0.0674 0.0717 0.1014 0.1546 99 N3 2px -0.0509 0.0083 -0.0634 0.0372 0.0591 -0.0950 0.0756 0.0498 -0.1335 0.0308 100 N3 2pz 0.0423 0.0270 0.0685 -0.0069 0.0826 -0.0336 -0.0542 0.0616 0.0155 0.0436 101 N3 2pz 0.0789 -0.0116 0.0746 0.0336 0.0723 0.0654 0.0997 -0.0166 -0.0089 0.0486 102 N45 1s 0.0006 0.0029 0.0090 0.0150 0.0111 -0.0143 -0.0067 0.0074 0.0108 -0.0177 103 N45 2px -0.0041 -0.0126 -0.0117 0.0314 0.0051 0.1005 -0.0102 0.1123 0.0708 -0.0588 104 N45 2px 0.0106 0.0390 0.0206 0.3217 -0.0198 -0.1842 -0.0242 0.0132 -0.0543 0.2129 105 N45 2py -0.0062 -0.0207 -0.0191 0.0556 -0.0131 0.0360 0.0225 -0.0684 0.0643 -0.0169 106 N45 2py -0.0256 -0.0015 -0.0446 0.5409 0.1133 0.0738 -0.0437 0.1129 -0.2479 -0.0551 107 N45 2pz 0.0058 0.0150 0.0113 -0.0625 0.0052 -0.0246 -0.0095 0.1103 0.1758 -0.0302 108 N45 2pz 0.0176 0.0308 -0.0884 -0.5293 -0.1072 -0.0131 -0.0282 -0.1226 -0.2741 -0.0814 109 N6 1s -0.0020 -0.0070 0.0001 0.0056 -0.0131 0.0111 0.0035 -0.0064 0.0052 0.0060 110 N6 2px -0.0049 -0.0308 -0.0111 -0.0325 -0.0068 0.0706 0.0111 -0.0142 -0.0580 0.0944 111 N6 2px -0.0042 -0.0261 -0.0121 -0.3136 0.0000 0.0150 -0.0533 0.1837 0.1991 0.0661 112 N6 2pz -0.0025 -0.0194 -0.0074 -0.0309 -0.0052 0.0269 0.0198 -0.0945 0.0503 -0.1645 113 N6 2pz 0.0189 0.0064 -0.0324 -0.2378 0.1360 0.0234 -0.0603 0.0542 -0.0622 0.0281 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0141 -0.0623 -0.0223 -0.1646 0.0280 -0.0346 -0.0256 -0.0602 0.1351 -0.0340 2 FE1 1s -0.0745 -0.3511 -0.1322 -0.9105 0.1607 -0.2091 -0.1504 -0.3628 0.8276 -0.2112 3 FE1 1s 0.0918 0.5434 0.2475 1.2191 -0.2354 0.3681 0.2191 0.5629 -1.2546 0.3548 4 FE1 1s 0.0819 -1.4294 -0.6073 -3.0701 0.7429 -1.2154 -0.8591 -1.7099 4.6644 -0.7048 5 FE1 1s -1.1363 0.5466 -0.2292 -2.2060 -1.7853 -0.5679 1.5789 1.1748 -0.1028 0.8686 6 FE1 1s -0.1146 0.0916 0.0618 -0.5004 -0.0672 -0.1901 0.0566 -0.0384 0.0442 -0.0063 7 FE1 2px -0.0004 -0.0008 0.0008 0.0000 0.0012 0.0002 -0.0034 0.0005 -0.0008 -0.0058 8 FE1 2px -0.0026 0.0234 -0.0493 0.0005 -0.0231 0.0363 -0.0303 -0.0105 -0.0026 0.1430 9 FE1 2px -0.0410 -0.0531 0.0635 -0.0022 0.0436 -0.0735 0.0622 -0.0014 0.0048 -0.2808 10 FE1 2px 1.1216 0.4327 0.4697 0.0298 0.1571 0.2677 0.2614 0.3411 0.0247 1.2432 11 FE1 2px -0.0918 0.0650 -0.2070 0.0228 -0.0372 0.0980 0.2593 -0.0453 0.0499 0.5844 12 FE1 2pz 0.0017 0.0003 0.0001 0.0031 -0.0002 0.0011 0.0006 -0.0002 0.0035 -0.0011 13 FE1 2pz 0.0372 -0.0053 0.0086 0.1219 0.0303 -0.0270 -0.0187 0.0228 -0.0197 0.0294 14 FE1 2pz -0.0799 -0.0193 -0.0366 -0.2627 -0.0484 0.0058 0.0301 -0.0673 0.0705 -0.0814 15 FE1 2pz 0.6613 0.4521 0.4001 1.8242 -0.0597 1.0111 0.0950 0.7437 -1.2537 0.6669 16 FE1 2pz 0.5416 -0.4637 -0.1686 0.7528 0.3979 0.5420 -0.3547 -0.2417 0.1774 -0.1097 17 FE1 3d0 0.0001 0.0460 0.0402 0.0101 0.0028 0.0130 -0.0049 -0.0018 0.0014 0.0030 18 FE1 3d0 -0.0730 -0.1378 -0.1313 -0.1138 -0.0003 -0.0875 0.0085 -0.0066 0.0125 -0.0145 19 FE1 3d0 -0.2974 0.2599 0.1653 -0.8196 -0.0410 -0.6669 0.0139 -0.3678 0.2025 -0.4641 20 FE1 3d1+ 0.0723 0.0533 0.0087 0.0019 -0.0788 -0.0024 0.0456 0.0292 0.0199 -0.0373 21 FE1 3d1+ -0.4456 -0.2628 -0.0847 -0.0167 0.2992 0.0039 -0.3068 -0.1403 -0.0859 0.2073 22 FE1 3d1+ -0.3568 0.1789 -0.2267 -0.0209 -1.1003 -0.2538 0.2796 -0.5001 0.1030 -0.6963 23 FE1 3d2+ 0.0044 0.0280 0.0355 -0.0090 -0.0370 -0.0153 -0.0518 -0.0026 0.0024 0.0230 24 FE1 3d2+ 0.0978 -0.0624 -0.1012 0.0429 0.1641 0.0625 0.2665 0.0346 -0.0057 -0.1346 25 FE1 3d2+ 0.4016 0.5343 0.4443 -0.1424 -0.7909 -0.0863 -0.3818 -0.0760 0.0636 0.2078 26 FE1 4f0 0.0573 -0.0723 -0.0467 0.0350 0.0097 0.0199 -0.0083 -0.0168 0.0438 -0.0150 27 FE1 4f1+ 0.0685 0.0139 0.0116 0.0043 0.0183 0.0111 0.0100 0.0155 -0.0040 0.0205 28 FE1 4f2+ -0.0994 -0.0585 -0.0295 0.0031 -0.0086 -0.0033 0.0002 -0.0030 0.0034 0.0084 29 FE1 4f3+ -0.0014 -0.0347 -0.0294 -0.0042 0.0034 -0.0119 0.0011 -0.0134 0.0076 -0.0207 30 FE2 1s 0.1376 -0.0971 -0.0581 0.1568 0.0126 0.0848 -0.0143 -0.0140 0.1137 -0.0044 31 FE2 1s 0.7571 -0.5408 -0.3232 0.8715 0.0694 0.4678 -0.0829 -0.0844 0.6988 -0.0265 32 FE2 1s -1.0995 0.8068 0.4781 -1.2117 -0.0887 -0.5752 0.1174 0.1260 -1.0312 0.0337 33 FE2 1s 2.3010 -1.7416 -0.9794 2.8868 0.5393 1.2596 -0.6017 -0.5739 3.5610 0.0909 34 FE2 1s 0.6584 0.0293 0.3065 2.4377 1.1360 0.2027 -0.8574 -0.3474 -3.1083 -0.8238 35 FE2 1s 0.0612 -0.0204 0.0116 0.4960 0.1027 0.1848 -0.0961 0.0529 -0.0540 0.0241 36 FE2 2px -0.0033 -0.0009 -0.0025 0.0000 -0.0021 0.0000 -0.0023 0.0027 0.0008 0.0073 37 FE2 2px -0.0199 0.0162 -0.0324 0.0007 -0.0375 -0.0144 -0.0671 -0.0866 -0.0170 -0.1341 38 FE2 2px 0.0397 -0.0354 0.0933 -0.0036 0.0961 0.0257 0.1362 0.1573 0.0293 0.2606 39 FE2 2px -0.0573 0.2901 -0.7488 0.0456 -0.4975 -0.1424 -0.1239 -0.5536 -0.0532 -1.2357 40 FE2 2px 0.0036 0.0043 0.1299 0.0071 0.1650 -0.0890 0.0291 -0.4094 -0.1134 -0.7158 41 FE2 2pz 0.0035 -0.0021 -0.0012 0.0032 -0.0001 -0.0003 0.0002 0.0007 -0.0018 0.0001 42 FE2 2pz 0.0678 -0.0377 -0.0205 0.1060 0.0008 0.0929 -0.0013 -0.0003 0.0057 -0.0051 43 FE2 2pz -0.1922 0.1240 0.0684 -0.2494 -0.0013 -0.1618 0.0054 0.0017 -0.0355 0.0121 44 FE2 2pz 1.7474 -1.0716 -0.5409 2.1029 0.1657 0.5236 -0.1974 0.0629 0.5209 0.2112 45 FE2 2pz 0.0165 0.2245 0.2470 1.1493 0.3337 -0.0147 -0.2792 0.0804 -0.8193 -0.0613 46 FE2 3d0 -0.0790 0.0610 0.0280 0.0161 0.0097 0.0142 -0.0025 -0.0070 0.0161 -0.0062 47 FE2 3d0 0.3362 -0.2188 -0.0899 0.0213 -0.0346 -0.0330 -0.0002 0.0499 -0.0553 0.0518 48 FE2 3d0 0.0254 0.1264 -0.1001 1.6992 0.1153 0.3346 0.0919 0.0242 -0.0913 0.1034 49 FE2 3d1+ -0.0201 -0.0282 0.0339 0.0073 -0.0431 -0.0039 -0.0204 -0.0343 -0.0057 -0.0331 50 FE2 3d1+ 0.1438 0.1481 -0.1526 -0.0174 0.1570 0.0148 0.1876 0.1407 0.0397 0.1870 51 FE2 3d1+ -0.1033 -0.0454 -0.1810 0.1047 -1.4470 -0.1325 -0.4338 -0.0669 0.1021 -0.9551 52 FE2 3d2+ -0.0292 0.0302 -0.0760 -0.0156 0.0615 0.0028 -0.0352 0.0137 -0.0091 -0.0149 53 FE2 3d2+ 0.1524 -0.0834 0.2634 0.0638 -0.2544 -0.0106 0.1870 -0.0131 0.0517 0.0691 54 FE2 3d2+ -0.4724 0.3986 -1.1156 -0.1690 0.7976 0.0284 -0.4823 -0.3637 -0.1827 0.0677 55 FE2 4f0 -0.0329 0.0547 0.0321 0.0529 0.0037 0.0124 0.0021 0.0141 -0.0394 0.0102 56 FE2 4f1+ 0.0323 0.0158 -0.0137 0.0071 -0.0381 0.0007 0.0102 -0.0017 0.0031 -0.0048 57 FE2 4f2+ 0.0117 0.0435 -0.0657 -0.0015 -0.0219 0.0003 -0.0063 -0.0015 0.0040 0.0038 58 FE2 4f3+ 0.0488 -0.0427 -0.0243 0.0067 -0.0074 -0.0054 0.0049 0.0007 -0.0043 -0.0020 59 H1 1s 0.4697 0.0986 -0.4330 -0.1118 -0.1821 -0.2522 -0.2192 0.1066 -0.1595 0.1717 60 H1 1s -1.5188 -0.1141 0.5499 -0.4437 -0.2439 1.2148 -0.3927 -0.0363 -0.8131 -0.2237 61 H23 1s -0.2189 -0.6623 0.1139 -0.1444 0.0002 -0.5773 0.2853 0.1390 -0.3018 -0.0074 62 H23 1s 0.5110 1.7041 0.5234 -0.8647 -0.2163 2.3163 0.9560 0.6860 -1.3273 0.2184 63 O1 1s -0.4087 0.2354 0.3590 0.1988 0.4263 -0.3986 0.3755 -0.1112 -0.0150 0.1478 64 O1 1s -0.7051 0.4523 0.7025 0.3569 0.8698 -0.8130 0.9253 -0.1679 -0.0538 0.3644 65 O1 2px -0.3811 -0.0164 0.1031 -0.1382 -0.0646 0.2355 -0.1774 -0.0040 -0.1435 0.0339 66 O1 2px 1.3431 -0.1541 -0.3395 0.5158 0.2087 -0.7393 0.6446 -0.0490 0.8492 -0.2265 67 O1 2px 0.4001 -0.5335 0.0583 0.1358 0.2471 -0.0841 0.0798 -0.1028 1.4352 0.0529 68 O1 2pz 0.0967 0.0285 0.2096 0.1090 0.1335 0.0248 0.0005 -0.0165 -0.0532 -0.2456 69 O1 2pz -0.2723 -0.1316 -0.6562 -0.1017 -0.4241 -0.0302 -0.0504 0.0278 0.1293 0.6812 70 O1 2pz 0.1110 -0.0381 0.1965 0.4129 1.4080 -0.0506 -0.3584 -0.5799 -0.7022 -2.5082 71 O1 3d0 0.0275 -0.0883 -0.0812 -0.0371 -0.0632 -0.0459 -0.0690 0.0891 -0.1029 0.0006 72 O1 3d1+ -0.0623 0.0481 -0.0150 -0.2199 -0.0268 -0.0569 0.0453 0.0107 0.0508 0.0955 73 O1 3d2+ -0.2111 0.0083 0.2144 0.0804 0.0627 0.0161 0.0487 0.0371 -0.0698 -0.0159 74 O23 1s -0.3612 0.8833 0.2826 0.4119 -0.1938 -0.5354 -0.5418 0.1020 -0.0319 0.1857 75 O23 1s -0.7388 1.6703 0.5499 0.7258 -0.4519 -1.0508 -1.2456 0.2699 -0.1684 0.4249 76 O23 2px -0.0176 -0.4480 0.0483 0.1682 -0.1654 -0.1822 -0.2506 0.2983 0.1591 -0.0232 77 O23 2px -0.1366 1.3676 0.0975 -0.5576 0.3593 0.6122 0.8564 -0.6710 -0.8481 0.1842 78 O23 2px -0.4252 0.0290 0.4017 -0.2010 -0.4540 0.0028 -0.2756 1.7397 -1.1079 0.4291 79 O23 2py -0.0882 -0.2385 -0.2610 0.1875 0.1264 -0.4041 -0.1594 -0.3521 0.1597 -0.0386 80 O23 2py 0.1488 1.0986 1.0252 -0.6714 -0.4903 1.3067 0.7332 1.3800 -1.1064 0.2554 81 O23 2py -0.1594 0.4870 0.3703 -0.0181 -0.2414 0.1247 1.0805 0.2976 -2.3471 0.1120 82 O23 2pz -0.2835 0.0587 -0.2328 0.2316 -0.0292 0.0655 -0.0326 -0.0424 -0.0143 0.1304 83 O23 2pz 1.1042 -0.1674 0.6847 -0.2396 0.0855 -0.0051 0.1705 0.2885 0.0112 -0.2216 84 O23 2pz -0.0552 0.2401 -0.0843 0.9302 -0.5759 0.2184 -0.2723 -0.1745 -0.4490 1.1551 85 O23 3d2- -0.1073 0.2684 0.0413 0.1015 0.0120 0.0400 0.0071 -0.0033 -0.1189 0.0415 86 O23 3d1- 0.1951 -0.0226 -0.0913 0.3909 0.0526 0.1817 0.0504 0.0901 -0.0590 0.1489 87 O23 3d0 0.0477 -0.1066 -0.0580 -0.0679 -0.0486 -0.1014 0.1545 0.0019 -0.2171 -0.0133 88 O23 3d1+ 0.1023 -0.0160 -0.0029 0.2292 -0.1344 0.0727 0.0077 0.0413 -0.0128 0.0153 89 O23 3d2+ -0.1208 -0.3278 0.0694 -0.0606 0.0816 -0.0430 0.0804 -0.0063 0.0703 0.0053 90 N12 1s -0.0101 0.0036 -0.0056 -0.0188 -0.0121 -0.0021 0.0102 0.0070 -0.0418 -0.0254 91 N12 2px 0.2701 0.0864 0.1144 -0.0153 -0.1322 0.0685 -0.4439 0.0853 -0.0260 0.1843 92 N12 2px 0.0702 -0.1728 0.1064 -0.1269 0.3017 0.0272 -0.4995 0.1924 0.1054 0.4741 93 N12 2py -0.0805 -0.3232 -0.2299 0.0803 0.1598 0.2137 0.2343 -0.1118 -0.1266 -0.0622 94 N12 2py 0.1989 0.0596 0.1330 -0.2575 -0.0979 -0.0553 -0.0591 -0.4020 0.1601 -0.2045 95 N12 2pz -0.1221 0.2422 0.0737 0.0045 -0.1705 -0.2360 0.1755 0.1004 0.1258 -0.0748 96 N12 2pz 0.0108 0.1305 0.1223 0.1491 0.2586 -0.0700 -0.1501 0.2200 0.0495 0.0335 97 N3 1s 0.0104 0.0008 -0.0089 -0.0045 -0.0229 0.0112 0.0227 0.0172 -0.0118 0.0233 98 N3 2px 0.0379 -0.0342 0.1397 -0.0183 0.2782 -0.0374 -0.3120 -0.2046 -0.1935 0.1491 99 N3 2px 0.0715 0.0324 0.2235 0.1046 0.1156 0.0168 -0.3217 -0.1103 -0.2482 0.2060 100 N3 2pz 0.0621 -0.0181 0.0921 -0.0002 0.1507 -0.0008 -0.2055 -0.0501 -0.1083 0.1060 101 N3 2pz -0.0775 0.0008 -0.0470 0.0807 -0.0915 -0.0205 0.0230 -0.2721 -0.0135 -0.0722 102 N45 1s -0.0027 0.0058 -0.0107 0.0257 -0.0004 0.0157 0.0020 -0.0037 -0.0618 0.0239 103 N45 2px -0.0199 0.0546 -0.3806 -0.1415 -0.0065 0.0388 -0.3421 0.2084 -0.1700 -0.3487 104 N45 2px 0.0017 -0.0906 -0.0185 0.2268 -0.4389 0.0929 -0.3341 0.2755 0.0786 -0.6778 105 N45 2py 0.1729 -0.2393 0.2091 -0.1056 -0.1951 0.0097 0.2327 -0.3757 -0.2195 0.1874 106 N45 2py -0.1451 0.1138 -0.3978 0.3318 0.2040 0.2159 0.0089 -0.5182 0.0253 0.3026 107 N45 2pz 0.1501 -0.1826 -0.1362 -0.0973 -0.3213 0.0745 -0.0805 -0.3080 -0.2892 -0.0500 108 N45 2pz 0.0143 -0.0589 -0.0469 0.2678 0.2593 0.1567 0.1343 -0.3721 -0.4736 -0.0020 109 N6 1s 0.0097 -0.0035 0.0067 0.0143 -0.0052 0.0067 0.0057 0.0004 -0.0285 -0.0270 110 N6 2px -0.0503 0.0223 0.1022 0.1410 -0.1429 0.0101 -0.0251 -0.1796 0.0842 0.0407 111 N6 2px -0.1035 0.0574 -0.2446 -0.1856 -0.1065 -0.0725 -0.2068 -0.1815 -0.1367 -0.0616 112 N6 2pz 0.1039 -0.0600 0.0062 -0.1171 0.2824 -0.0003 0.1428 0.2530 -0.0587 0.0104 113 N6 2pz 0.0143 0.0183 -0.0889 0.0956 -0.1310 0.0179 -0.0582 0.2123 -0.1175 -0.1653 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1132 -0.0301 -0.0406 0.0441 0.0055 -0.0080 -0.0431 0.0233 -0.0071 0.0045 2 FE1 1s 0.7112 -0.1907 -0.2576 0.2822 0.0389 -0.0528 -0.3144 0.2035 -0.0391 -0.0727 3 FE1 1s -1.1954 0.3439 0.4946 -0.5144 -0.0436 0.1012 0.5088 -0.3018 0.1390 0.1102 4 FE1 1s 2.4566 -0.3983 0.0644 0.2501 -0.2019 0.2144 -0.3019 1.3381 -1.2749 0.4078 5 FE1 1s -4.0648 0.4198 -1.0584 1.4811 -2.5631 -2.8634 5.7720 -15.6233 0.5748 1.2368 6 FE1 1s 0.1276 -0.0407 0.0243 0.0396 -0.1548 -0.1937 0.1254 -0.8201 -0.7072 -0.5282 7 FE1 2px -0.0001 -0.0007 -0.0048 -0.0070 0.0063 -0.0007 0.0025 -0.0034 0.0014 -0.0013 8 FE1 2px -0.0021 0.0050 0.1275 0.1606 -0.0446 -0.0018 -0.0191 0.0112 -0.0068 0.0006 9 FE1 2px 0.0075 -0.0115 -0.3037 -0.3733 0.0934 -0.0035 0.0554 -0.0224 0.0201 -0.0026 10 FE1 2px 0.1113 0.5705 1.4829 1.9027 -0.4284 -0.2726 -0.3422 0.1690 -0.1821 -0.1151 11 FE1 2px -0.0277 0.0520 0.4191 0.4589 0.0002 -0.5473 0.0196 0.1650 -0.0789 0.0029 12 FE1 2pz 0.0016 -0.0011 -0.0017 0.0014 -0.0049 -0.0031 0.0061 -0.0194 -0.0314 0.0591 13 FE1 2pz -0.0926 0.0468 0.0876 -0.0719 0.0398 0.0317 -0.0158 0.0878 0.0842 -0.0391 14 FE1 2pz 0.2641 -0.1262 -0.2404 0.2031 -0.0883 -0.0861 0.0011 -0.2266 -0.2439 0.1348 15 FE1 2pz -2.3470 0.7791 0.9790 -0.8715 0.6790 0.3686 -0.0336 1.3922 3.1183 -0.6295 16 FE1 2pz 0.4014 0.0437 0.3830 -0.4879 0.5763 0.8124 -0.7507 3.9220 0.8606 1.2676 17 FE1 3d0 0.0096 -0.0006 -0.0063 0.0086 0.0059 -0.0171 -0.0713 -0.0028 -0.0299 0.0002 18 FE1 3d0 0.0172 -0.0050 0.0718 -0.0471 -0.0601 0.0954 0.4305 -0.0222 0.1105 -0.0230 19 FE1 3d0 1.5587 -0.4231 -0.7679 0.2951 0.1762 -0.6687 -3.4952 0.2922 -3.3800 0.4035 20 FE1 3d1+ -0.0017 0.0045 -0.0039 -0.0115 -0.0360 0.0209 -0.0094 0.0071 0.0051 0.0004 21 FE1 3d1+ 0.0206 -0.0443 -0.0070 0.0060 0.2274 -0.0717 0.0227 -0.0483 -0.0280 -0.0181 22 FE1 3d1+ -0.2870 -0.5419 -1.4698 -1.5138 -1.9329 -0.0183 0.2066 0.4462 0.2711 -0.1732 23 FE1 3d2+ 0.0081 0.0002 -0.0311 -0.0198 -0.0684 0.0267 -0.0129 0.0058 0.0061 -0.0028 24 FE1 3d2+ -0.0247 0.0130 0.1670 0.1191 0.3832 -0.1649 0.0968 -0.0289 -0.0343 0.0324 25 FE1 3d2+ -0.2349 0.0120 -0.0157 0.2187 -2.5903 0.9645 -0.8066 0.2853 0.1941 -0.2665 26 FE1 4f0 0.0342 -0.0179 -0.0445 0.0395 0.0014 0.0066 0.0172 0.0165 0.0158 0.0159 27 FE1 4f1+ -0.0011 0.0035 0.0343 0.0382 0.0078 0.0065 -0.0117 -0.0043 -0.0035 -0.0058 28 FE1 4f2+ 0.0099 0.0034 -0.0539 -0.0576 0.0036 -0.0084 0.0156 0.0025 0.0041 0.0003 29 FE1 4f3+ 0.0613 -0.0280 -0.0576 0.0481 -0.0029 -0.0120 -0.0182 -0.0196 -0.0158 0.0023 30 FE2 1s -0.0298 -0.0018 -0.0493 0.0401 -0.0033 -0.0150 -0.0014 -0.0416 0.0208 0.0084 31 FE2 1s -0.1883 -0.0105 -0.3129 0.2562 -0.0288 -0.1076 0.0021 -0.3727 0.1887 -0.0340 32 FE2 1s 0.3162 0.0226 0.5615 -0.4668 0.0135 0.1739 0.0458 0.5649 -0.3719 0.0331 33 FE2 1s -0.9181 0.3174 0.2534 -0.0444 -0.3847 0.1444 1.7198 -0.9161 1.4945 0.3383 34 FE2 1s 3.8264 -0.6866 -0.0820 -0.6968 2.8805 2.6329 -6.5452 15.6800 -0.8906 0.3424 35 FE2 1s -0.1573 0.0550 0.0045 -0.0550 0.1666 0.1991 -0.1334 0.7223 0.7773 -0.2516 36 FE2 2px 0.0033 0.0079 0.0000 0.0031 -0.0039 -0.0079 -0.0002 0.0030 -0.0012 -0.0009 37 FE2 2px -0.0704 -0.1808 0.0014 -0.0489 0.0403 0.0401 0.0065 -0.0114 0.0033 -0.0004 38 FE2 2px 0.1453 0.4060 -0.0066 0.1065 -0.0949 -0.0868 -0.0149 0.0291 -0.0097 -0.0016 39 FE2 2px -0.5345 -1.7351 -0.3607 -0.9044 0.5652 0.1942 0.2797 -0.1462 0.0973 0.0189 40 FE2 2px -0.2233 -0.4018 -0.0077 -0.1512 0.4696 -0.1982 0.2056 -0.0445 -0.0215 0.0413 41 FE2 2pz 0.0000 -0.0001 0.0023 -0.0015 -0.0044 -0.0025 0.0091 -0.0311 -0.0287 -0.0640 42 FE2 2pz -0.0251 -0.0109 -0.0937 0.0685 0.0436 0.0064 -0.0726 0.1022 0.0754 0.0422 43 FE2 2pz 0.0681 0.0311 0.2601 -0.1981 -0.1077 -0.0023 0.1974 -0.2391 -0.2215 -0.1561 44 FE2 2pz -1.2560 0.1654 -0.8158 0.6926 0.6631 0.2620 -0.3756 1.8464 2.6433 0.9748 45 FE2 2pz 0.4014 -0.0630 -0.2681 0.0422 0.8185 0.5825 -1.7093 3.4192 1.2211 -1.1984 46 FE2 3d0 0.0244 -0.0109 -0.0144 0.0105 -0.0069 -0.0224 -0.0184 -0.0373 0.0478 0.0105 47 FE2 3d0 -0.2151 0.0840 0.0872 -0.0687 0.0532 0.1367 0.1047 0.2443 -0.2233 -0.0627 48 FE2 3d0 -0.1835 -0.2008 -0.7182 0.6872 -0.0163 -1.0110 -0.4529 -1.8721 4.2407 0.7441 49 FE2 3d1+ -0.0143 -0.0192 0.0069 0.0021 -0.0126 -0.0310 0.0063 0.0090 0.0036 -0.0032 50 FE2 3d1+ 0.0763 0.0742 -0.0554 -0.0397 0.0951 0.1327 -0.0124 -0.0420 -0.0180 0.0215 51 FE2 3d1+ -0.6585 -1.8338 -0.1088 -0.5108 -0.8368 -1.1182 0.3308 0.4713 0.0589 -0.1131 52 FE2 3d2+ 0.0083 0.0232 -0.0139 -0.0116 0.0190 0.0714 -0.0163 -0.0266 0.0056 0.0045 53 FE2 3d2+ -0.0404 -0.1200 0.0592 0.0477 -0.1032 -0.4078 0.0972 0.1507 -0.0303 -0.0219 54 FE2 3d2+ 0.1904 0.0070 -0.2397 -0.3788 1.1289 2.4238 -0.5045 -0.8948 0.1239 0.1676 55 FE2 4f0 -0.0165 0.0105 0.0365 -0.0315 0.0002 -0.0003 0.0001 -0.0020 0.0283 -0.0094 56 FE2 4f1+ -0.0065 -0.0315 0.0000 -0.0079 -0.0024 0.0038 -0.0002 0.0005 0.0022 -0.0014 57 FE2 4f2+ -0.0126 -0.0523 0.0095 -0.0029 0.0106 0.0016 0.0005 -0.0026 -0.0004 0.0019 58 FE2 4f3+ -0.0067 -0.0092 -0.0520 0.0427 0.0125 -0.0080 -0.0294 0.0039 0.0141 0.0043 59 H1 1s -0.1556 -0.0018 0.1550 -0.0560 -0.1366 0.4116 0.1045 0.0302 -0.0224 -0.0349 60 H1 1s -0.2839 -0.2214 0.1721 0.1137 0.3004 -0.2506 0.1111 0.0199 -0.0440 -0.3379 61 H23 1s -0.3238 0.2082 0.2346 -0.2125 0.1089 -0.0779 0.6099 0.2291 -0.1489 0.0864 62 H23 1s -0.0626 0.1553 -0.3157 -0.1933 -0.0375 0.2651 -0.1427 -0.1092 0.1557 -1.2380 63 O1 1s 0.0679 0.7569 0.0553 -1.0027 -0.0875 -0.4181 0.1420 0.0432 0.0326 0.1221 64 O1 1s 0.0956 1.8010 0.0291 -2.3614 -0.2332 -0.8267 0.5470 0.1936 0.0587 0.2495 65 O1 2px -0.0996 0.0198 0.1373 -0.1041 -0.0304 0.1053 0.0744 0.0161 0.0035 -0.0393 66 O1 2px 0.5531 -0.2537 -0.6601 0.7203 0.1596 -0.5300 -0.4691 -0.1016 -0.0033 0.2589 67 O1 2px 0.5394 0.3327 -0.1792 -0.3671 -0.2437 -0.2498 -0.0366 0.0331 0.1345 0.7077 68 O1 2pz 0.1526 0.0843 0.1112 0.0770 -0.0247 0.0478 -0.0113 0.0305 -0.0594 -0.0165 69 O1 2pz -0.6818 -0.3896 -0.4957 -0.4632 0.1592 -0.1548 0.0739 -0.1512 0.2788 0.0766 70 O1 2pz 1.7517 -0.1009 0.2453 -0.5840 2.2423 1.6549 -1.5286 2.3566 -2.8345 -0.1084 71 O1 3d0 0.0161 -0.0139 -0.0742 0.0629 0.0418 -0.0540 -0.0037 -0.0139 -0.0031 -0.0049 72 O1 3d1+ 0.0944 0.0384 0.0534 0.0834 -0.0407 -0.0385 -0.0141 -0.0336 -0.0437 -0.0012 73 O1 3d2+ -0.0009 -0.0104 0.0182 0.0100 0.0570 -0.1005 -0.0036 -0.0169 0.0019 -0.0281 74 O23 1s -0.4566 -0.2517 1.8361 -0.6386 -0.1542 0.2886 -0.3801 -0.1892 0.0462 0.2682 75 O23 1s -1.2526 -0.5814 4.2834 -1.3479 -0.2896 0.8275 -0.4848 -0.2620 0.0046 0.6374 76 O23 2px 0.1282 -0.1047 -0.0627 0.1548 0.0066 0.0707 -0.1457 -0.0657 0.0065 0.0546 77 O23 2px -0.6297 0.5309 0.4742 -0.8325 -0.1343 0.0211 0.6808 0.2710 -0.0295 -0.3373 78 O23 2px 0.3390 0.8982 -1.2250 -0.7387 -1.2262 2.9298 -0.8140 -0.5530 0.3014 -0.9086 79 O23 2py 0.0968 -0.0595 -0.2419 0.1823 -0.0130 -0.0621 -0.1670 -0.0313 0.0178 0.0305 80 O23 2py -0.7970 0.2875 1.5387 -0.9440 0.1527 0.2219 1.0124 0.2451 -0.1160 -0.3189 81 O23 2py -0.6822 -0.1212 -0.0809 0.3898 0.9585 -1.6279 0.9298 0.4059 -0.2340 -1.7963 82 O23 2pz 0.3638 -0.2005 -0.0193 -0.1580 -0.0232 -0.0037 0.0481 0.1059 -0.1082 -0.0370 83 O23 2pz -1.4330 0.8864 0.2113 0.6685 0.0599 0.0086 -0.2292 -0.4223 0.4905 0.1610 84 O23 2pz 3.7703 -0.9376 0.3084 -0.5910 -1.2334 0.0701 -3.2579 7.0272 -5.6753 -0.9581 85 O23 3d2- 0.0340 0.1150 -0.1288 -0.1079 -0.0836 0.1124 -0.0760 -0.0491 0.0383 -0.0617 86 O23 3d1- -0.0777 0.1274 0.0667 0.0790 0.0987 0.0621 -0.0018 0.0578 0.0650 0.0125 87 O23 3d0 -0.0138 -0.0452 -0.1613 0.1228 -0.0093 0.0339 -0.0408 -0.0327 0.0045 -0.0216 88 O23 3d1+ -0.1043 -0.0537 -0.0210 -0.0347 -0.1623 -0.0827 0.0002 0.1138 0.0489 -0.0157 89 O23 3d2+ 0.0735 0.1903 -0.1828 -0.1495 -0.0605 0.0796 0.0253 0.0103 0.0088 0.0298 90 N12 1s -0.0164 -0.0213 -0.0653 -0.0042 -0.0199 -0.0461 0.0608 -0.1654 -0.1204 0.6410 91 N12 2px -0.0453 0.0108 -0.3162 -0.5381 0.4330 -0.2686 0.0246 -0.0494 -0.0317 0.0012 92 N12 2px 0.3472 0.0362 0.0142 -0.0527 1.1590 -0.4629 -0.3801 0.1622 -0.3590 0.0759 93 N12 2py -0.3893 0.0645 0.1405 -0.0522 -0.3082 -0.0426 -0.2951 -0.0318 -0.0382 0.0977 94 N12 2py -0.0344 -0.0594 -0.0207 0.0645 -0.8737 0.1891 -1.2351 0.6041 -0.3330 -0.2419 95 N12 2pz 0.3503 -0.0550 0.0002 0.3132 0.0445 0.1635 0.5192 -0.0474 0.1788 0.1925 96 N12 2pz 0.4591 0.0306 0.4603 0.4483 0.4556 0.5085 0.7872 0.4803 0.4165 -0.7401 97 N3 1s -0.0077 0.0120 0.0230 0.0494 0.0056 0.0132 -0.0032 -0.0759 -0.0611 0.2747 98 N3 2px 0.0358 -0.0919 -0.1632 0.1031 -0.2778 -0.0349 0.2284 -0.0344 -0.0401 0.1779 99 N3 2px -0.1578 -0.0380 0.0166 0.1304 -0.4968 0.0802 0.4196 -0.1882 0.2259 -0.2847 100 N3 2pz -0.0204 -0.0203 -0.0023 0.0981 -0.1035 0.0382 0.0656 -0.1026 -0.0088 0.1989 101 N3 2pz 0.0274 -0.1509 -0.2833 -0.3250 -0.4232 -0.0285 0.5211 0.5419 0.3194 -0.5927 102 N45 1s 0.0383 0.0220 -0.0243 0.0401 0.0428 -0.0096 -0.0779 0.2165 0.0726 0.4495 103 N45 2px 0.2239 0.5584 0.1350 0.0743 -0.2231 -0.3851 0.0305 0.0925 0.0715 -0.0069 104 N45 2px -0.0354 -0.0091 0.0786 0.1178 -0.5140 -1.0468 0.2367 -0.2836 0.4054 -0.0109 105 N45 2py 0.3140 -0.0904 0.1964 -0.1665 0.1435 0.1351 -0.0579 -0.1650 0.0530 0.0859 106 N45 2py 0.2812 -0.0706 -0.0688 -0.0543 0.3475 0.5647 -0.1073 -1.2049 0.8291 -0.0090 107 N45 2pz 0.3848 0.1947 0.2822 -0.1197 -0.0027 -0.0539 -0.0127 -0.3647 0.2822 -0.0760 108 N45 2pz 0.9072 0.3119 0.1034 0.0536 0.3014 -0.0861 -0.5055 0.1301 0.6206 0.6091 109 N6 1s -0.0036 -0.0398 -0.0225 -0.0060 0.0168 0.0335 -0.0372 0.1112 0.0263 0.2522 110 N6 2px -0.1211 0.2916 -0.0951 0.1576 0.1120 0.0226 0.0367 0.0101 -0.0680 -0.0154 111 N6 2px -0.0869 0.0533 0.0055 -0.0690 0.2946 0.5017 -0.0983 0.3942 -0.3954 0.0068 112 N6 2pz 0.1385 -0.2888 0.0928 -0.1678 -0.1502 -0.1198 -0.0015 -0.0859 0.1618 -0.0755 113 N6 2pz 0.2445 -0.6363 0.0182 -0.1580 -0.2972 -0.3204 -0.2187 0.1731 0.3351 0.3085 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0002 0.0004 -0.0005 0.0075 -0.0097 0.0016 0.0059 0.0017 0.0038 -0.0141 2 FE1 1s 0.0334 -0.0233 -0.0218 -0.1416 0.0012 0.0070 -0.0308 -0.0178 -0.0348 0.0501 3 FE1 1s -0.0624 0.0442 0.0432 0.2682 0.0059 -0.0242 0.0789 0.0440 0.0795 -0.1258 4 FE1 1s 0.1668 -0.0710 -0.1177 -0.3846 -0.6716 0.3097 -0.6246 -0.2241 -0.8160 0.5382 5 FE1 1s -1.1735 0.2711 0.6670 5.7997 1.1833 1.4410 -0.6413 -0.7997 4.5363 -1.3900 6 FE1 1s 0.0017 -0.1039 -0.0348 -0.0405 0.4831 0.0473 -0.0524 -0.1418 0.2349 0.0888 7 FE1 2px -0.0214 0.0157 -0.0208 -0.0070 0.0039 0.0483 0.0181 -0.0342 0.0000 -0.0919 8 FE1 2px -0.0008 -0.0039 0.0126 0.0012 -0.0014 0.0013 0.0021 -0.0035 0.0012 -0.0228 9 FE1 2px -0.0164 0.0203 -0.0606 -0.0114 0.0096 0.0560 0.0256 -0.0374 -0.0079 -0.0600 10 FE1 2px -0.2182 -0.1506 0.6597 0.0765 -0.1075 0.0024 -0.1335 0.2324 0.0858 0.3082 11 FE1 2px 0.5079 -0.1378 -0.2813 0.0605 0.0416 -0.2457 -0.0177 0.0636 -0.1478 0.0807 12 FE1 2pz -0.0074 0.0005 -0.0016 0.0332 -0.0513 0.0171 0.0001 -0.0099 0.0452 0.0000 13 FE1 2pz 0.0040 0.0062 -0.0002 0.0058 -0.0001 -0.0078 0.0126 0.0008 0.0113 -0.0030 14 FE1 2pz -0.0192 -0.0175 0.0010 0.0175 -0.0582 0.0467 -0.0446 -0.0161 0.0256 0.0090 15 FE1 2pz 0.2422 0.2456 -0.1084 -0.2268 0.5875 -0.4113 0.5145 0.0659 0.2199 0.1076 16 FE1 2pz 0.0213 0.2500 -0.0205 -0.3984 -1.1246 -0.4166 0.6279 0.5073 -0.6187 -0.2406 17 FE1 3d0 -0.0005 0.0012 0.0031 0.0100 -0.0034 -0.0028 -0.0016 0.0023 -0.0062 -0.0009 18 FE1 3d0 -0.0013 -0.0005 -0.0152 -0.0381 0.0148 0.0425 -0.0221 -0.0259 0.0591 0.0201 19 FE1 3d0 0.1284 -0.4373 0.0343 -0.5326 -0.2260 -1.1171 0.9701 0.5709 -1.7351 -0.4559 20 FE1 3d1+ 0.0207 -0.0069 -0.0090 0.0003 0.0016 0.0018 0.0046 0.0030 -0.0016 0.0058 21 FE1 3d1+ -0.1473 0.0407 0.0485 0.0003 -0.0138 0.0011 -0.0533 -0.0519 0.0226 -0.0695 22 FE1 3d1+ 0.2535 -0.3802 -0.4077 -0.0260 0.1472 0.4332 -0.0053 0.9653 -0.0070 -0.5394 23 FE1 3d2+ -0.0147 0.0118 0.0003 -0.0066 0.0023 0.0078 -0.0005 -0.0012 0.0011 -0.0078 24 FE1 3d2+ 0.1075 -0.0537 -0.0120 0.0322 -0.0101 -0.0472 0.0408 -0.0219 -0.0201 0.0804 25 FE1 3d2+ -0.3427 -0.0303 0.2940 -0.0656 0.0864 -0.1569 -0.6349 1.3316 0.1655 -0.2764 26 FE1 4f0 -0.0020 0.0015 -0.0002 0.0048 -0.0085 0.0077 -0.0053 -0.0017 0.0049 -0.0011 27 FE1 4f1+ -0.0155 -0.0100 0.0176 0.0045 -0.0019 -0.0017 -0.0058 0.0099 0.0015 -0.0077 28 FE1 4f2+ 0.0004 -0.0088 -0.0068 0.0014 0.0011 0.0035 0.0081 0.0044 -0.0028 0.0023 29 FE1 4f3+ -0.0009 -0.0034 0.0010 0.0003 0.0017 -0.0020 0.0027 0.0029 -0.0042 -0.0040 30 FE2 1s -0.0014 0.0017 -0.0001 0.0022 -0.0191 0.0004 0.0052 0.0050 -0.0001 -0.0017 31 FE2 1s -0.0003 0.0048 0.0141 0.0863 0.0505 0.0248 -0.0433 -0.0191 0.0082 0.0010 32 FE2 1s 0.0014 -0.0113 -0.0280 -0.1717 -0.0920 -0.0583 0.1019 0.0434 -0.0073 -0.0074 33 FE2 1s -0.1196 0.1724 0.0619 0.8397 -0.2609 0.8585 -0.9751 -0.4244 0.7665 0.2192 34 FE2 1s 0.8564 -0.0909 -0.5383 -4.8129 -2.8815 -1.3920 0.9838 1.1152 -4.0374 0.6960 35 FE2 1s 0.1149 0.0621 0.0043 -0.3132 0.0564 -0.1477 0.0335 0.0939 -0.4060 0.0786 36 FE2 2px -0.0179 0.0256 -0.0040 -0.0112 0.0051 0.0298 0.0209 0.0126 0.0004 0.0467 37 FE2 2px 0.0002 -0.0101 -0.0078 0.0026 0.0001 0.0031 0.0053 0.0013 0.0009 0.0142 38 FE2 2px -0.0204 0.0482 0.0243 -0.0186 0.0052 0.0305 0.0145 0.0136 -0.0037 0.0254 39 FE2 2px -0.0018 -0.3397 -0.3194 0.1255 -0.0181 0.0431 0.1938 -0.0913 -0.0338 -0.1014 40 FE2 2px 0.1675 0.1841 0.3163 -0.0653 0.0202 0.1186 -0.0014 -0.1858 0.1269 -0.0183 41 FE2 2pz 0.0040 -0.0057 -0.0019 -0.0229 0.0660 -0.0062 -0.0005 -0.0168 0.0433 0.0194 42 FE2 2pz -0.0003 0.0024 0.0014 0.0069 0.0081 0.0055 -0.0095 -0.0047 0.0025 0.0086 43 FE2 2pz 0.0035 -0.0128 -0.0069 -0.0440 0.0561 -0.0242 0.0309 -0.0075 0.0562 0.0002 44 FE2 2pz -0.0213 0.2439 0.0055 0.3520 -0.5641 0.3932 -0.3562 -0.0277 0.1389 0.0685 45 FE2 2pz 0.4163 0.0155 -0.1029 -1.3907 0.1175 -0.1812 -0.3426 0.0530 -1.4791 0.5830 46 FE2 3d0 0.0012 0.0001 -0.0009 -0.0043 -0.0099 0.0023 -0.0002 -0.0003 0.0078 0.0004 47 FE2 3d0 -0.0015 0.0027 0.0043 0.0159 0.0408 -0.0128 -0.0051 0.0023 -0.0861 0.0066 48 FE2 3d0 -0.1188 0.2700 0.0026 0.6640 0.1378 0.1928 0.2755 -0.0943 2.5830 -0.2951 49 FE2 3d1+ -0.0157 -0.0021 -0.0153 0.0004 0.0009 -0.0006 -0.0016 0.0052 0.0019 0.0003 50 FE2 3d1+ 0.0990 -0.0065 0.0846 0.0040 -0.0099 -0.0053 0.0190 -0.0614 -0.0125 0.0083 51 FE2 3d1+ -0.0059 0.2156 -0.6955 -0.1663 0.1883 0.4748 0.0070 0.8466 -0.0601 -0.5322 52 FE2 3d2+ -0.0116 0.0072 -0.0117 0.0018 -0.0010 -0.0017 0.0014 -0.0006 0.0019 0.0056 53 FE2 3d2+ 0.0763 -0.0323 0.0612 -0.0149 0.0081 0.0314 0.0082 0.0160 -0.0162 -0.0387 54 FE2 3d2+ -0.2751 -0.2848 -0.1221 0.2946 -0.1995 -0.8768 -0.3234 -0.9602 0.1885 0.3472 55 FE2 4f0 0.0012 0.0014 0.0010 0.0004 0.0042 -0.0009 0.0003 -0.0002 0.0021 0.0000 56 FE2 4f1+ -0.0070 -0.0137 -0.0035 0.0050 -0.0012 -0.0061 0.0017 -0.0055 0.0001 0.0043 57 FE2 4f2+ 0.0064 0.0081 -0.0106 -0.0016 0.0018 0.0009 -0.0031 0.0064 -0.0001 -0.0012 58 FE2 4f3+ 0.0002 -0.0004 -0.0003 -0.0023 0.0014 -0.0031 0.0047 0.0006 0.0077 -0.0013 59 H1 1s -0.4351 -0.0259 0.0341 0.0849 -0.1344 0.2975 0.1228 -0.0660 -0.0382 0.0802 60 H1 1s 1.8015 0.1780 -0.1917 -0.4343 0.7235 -1.5559 -0.7932 0.3150 0.1753 -0.4933 61 H23 1s 0.3830 0.0639 -0.0086 0.1355 -0.2518 -0.0235 -0.4593 -0.0178 0.0768 -0.0579 62 H23 1s -1.5509 -0.2495 0.0474 -0.7385 1.3402 0.2648 2.4000 0.0483 -0.6090 0.4465 63 O1 1s 0.0015 -0.0106 -0.0103 -0.0014 0.0040 0.0970 0.2884 -0.0061 0.0464 -0.0781 64 O1 1s -0.2270 -0.0706 -0.0023 0.0478 -0.0742 0.5397 0.8938 -0.1015 0.0413 -0.1458 65 O1 2px -0.0366 -0.0013 -0.0040 -0.0025 0.0085 -0.0158 0.0051 0.0053 0.0080 -0.0125 66 O1 2px 0.0529 -0.0334 0.0441 0.0538 -0.1238 0.1870 0.0232 -0.0464 -0.0556 0.1217 67 O1 2px -1.9780 -0.2393 0.1769 0.4823 -0.8056 1.6850 1.2218 -0.2615 -0.0797 0.3520 68 O1 2pz -0.0116 0.0039 0.0180 -0.0189 -0.0025 0.0064 -0.0025 0.0257 0.0106 0.0301 69 O1 2pz 0.0498 -0.0242 -0.1167 0.1349 0.0279 -0.0409 0.0339 -0.1626 -0.1285 -0.2489 70 O1 2pz 0.0547 -0.2435 -0.1318 -1.2040 -0.5157 -0.6565 0.4558 -0.2200 -1.3247 1.1192 71 O1 3d0 -0.0150 0.0333 -0.0168 -0.0156 0.0084 0.0326 0.0206 -0.0123 -0.0062 -0.0008 72 O1 3d1+ 0.0105 -0.0070 -0.0023 -0.0002 0.0017 -0.0108 -0.0035 -0.0070 0.0030 0.0050 73 O1 3d2+ -0.0005 0.0198 -0.0079 -0.0145 0.0224 -0.0048 0.0037 -0.0008 0.0000 -0.0033 74 O23 1s -0.0140 0.0146 0.0095 0.0749 -0.0391 -0.3625 0.0931 0.1326 0.2380 -0.1004 75 O23 1s 0.1588 0.1008 0.0189 0.2887 -0.2814 -0.9795 -0.2176 0.3490 0.6606 -0.2952 76 O23 2px 0.0233 0.0281 -0.0147 0.0013 -0.0095 -0.0071 -0.0225 -0.0033 0.0008 0.0063 77 O23 2px -0.1375 -0.1862 0.0939 -0.0105 0.1168 -0.0156 0.2023 0.0400 -0.0221 -0.0031 78 O23 2px -1.3253 -0.0282 -0.0467 -0.4008 0.6493 0.0049 0.7558 0.1367 -0.2960 0.4601 79 O23 2py -0.0587 -0.0328 0.0101 0.0080 -0.0118 0.0198 -0.0334 -0.0023 -0.0078 -0.0033 80 O23 2py 0.1756 0.1495 -0.0454 -0.0993 0.1904 -0.0885 0.3504 0.0110 -0.0116 0.0655 81 O23 2py -1.1387 -0.3265 0.0666 -0.8037 1.3290 0.8421 2.1057 -0.2269 -0.9939 0.5389 82 O23 2pz 0.0132 -0.0122 -0.0272 -0.0431 -0.0021 0.0104 -0.0086 -0.0306 0.0137 -0.0187 83 O23 2pz -0.0651 0.0686 0.1905 0.2897 0.0348 -0.0803 0.0479 0.2308 -0.1768 0.1214 84 O23 2pz 0.6016 -0.5637 -0.2974 -2.9497 -0.6651 -0.7207 0.2723 0.9264 -3.0594 -0.4828 85 O23 3d2- -0.0076 -0.0377 0.0107 -0.0104 0.0376 -0.0145 0.0186 0.0043 -0.0038 0.0042 86 O23 3d1- 0.0142 -0.0018 -0.0028 0.0092 -0.0101 -0.0321 0.0056 -0.0326 -0.0151 0.0161 87 O23 3d0 0.0174 -0.0405 0.0163 0.0048 0.0043 -0.0285 -0.0281 0.0090 0.0051 0.0018 88 O23 3d1+ 0.0041 0.0095 -0.0006 -0.0159 0.0075 0.0269 -0.0089 0.0582 -0.0033 -0.0259 89 O23 3d2+ -0.0316 -0.0189 0.0041 0.0149 -0.0246 0.0134 -0.0009 0.0005 0.0043 -0.0061 90 N12 1s -0.5555 0.0956 0.3086 -0.9556 0.1387 -0.1516 -0.4640 -0.1093 -0.0205 0.0937 91 N12 2px -0.0967 -0.1992 0.1417 0.0587 -0.0430 -0.0582 -0.1823 0.4729 0.1313 0.4853 92 N12 2px 0.1973 0.3817 -0.1832 -0.2949 0.0439 -0.1311 0.4855 -1.3579 -0.5096 -1.0298 93 N12 2py 0.0664 0.2623 -0.1289 -0.1970 0.0019 0.1480 -0.1196 -0.4538 0.0812 0.1064 94 N12 2py -0.2221 -0.5086 0.3101 -0.0462 0.0733 -0.4924 0.2909 1.3997 -0.5168 -0.2933 95 N12 2pz -0.1411 -0.1874 0.1355 -0.0894 0.1249 -0.2592 0.2307 0.2515 -0.2049 -0.4400 96 N12 2pz 0.1279 0.4191 -0.1800 -0.2560 -0.0939 0.7912 -0.9218 -0.9120 0.7131 1.3873 97 N3 1s 0.3810 -0.6925 -0.3138 -0.2349 0.0252 0.4250 0.0410 0.0521 0.0091 0.0152 98 N3 2px 0.1662 0.1570 -0.1022 0.0200 0.0088 -0.2516 0.2394 -0.0289 -0.1236 0.2924 99 N3 2px -0.4356 -0.1796 0.3024 0.1300 -0.0470 0.6638 -0.6913 0.1527 0.5173 -0.6531 100 N3 2pz 0.1185 -0.0475 -0.1002 -0.0174 0.0067 -0.0629 0.1623 -0.0122 -0.0477 0.1224 101 N3 2pz 0.0256 -0.0804 -0.0273 -0.2020 0.1149 0.4221 -0.5393 0.0836 0.1892 -0.1670 102 N45 1s -0.4182 0.0544 -0.6301 0.5933 0.8249 0.0290 -0.4168 0.0276 -0.1042 -0.0115 103 N45 2px -0.0851 -0.3228 0.1175 0.1605 -0.0407 -0.2455 -0.1650 -0.3939 -0.1668 -0.1335 104 N45 2px 0.1410 0.6144 -0.3919 -0.2116 0.2688 0.6965 0.3410 1.1708 0.6078 0.1462 105 N45 2py 0.0896 0.3394 -0.1523 -0.0107 0.1254 0.2682 -0.1250 0.2794 -0.3075 -0.0171 106 N45 2py -0.3042 -0.5887 0.1953 0.3550 -0.0779 -0.6706 0.1781 -0.9173 1.1852 0.0889 107 N45 2pz 0.1687 0.2014 0.0760 -0.0533 -0.2140 0.1999 -0.2091 0.0756 -0.5256 -0.0828 108 N45 2pz -0.2355 -0.2642 0.0249 0.0352 0.0554 -0.4921 0.7073 -0.2341 1.8843 0.1146 109 N6 1s 0.3316 -0.0256 0.7477 0.2302 0.3835 0.2461 0.0537 -0.1537 -0.0418 0.0673 110 N6 2px 0.0236 0.1300 -0.1132 -0.0918 -0.0204 -0.0060 0.0365 0.0669 0.1429 -0.1532 111 N6 2px -0.1164 -0.2682 0.0051 0.0688 -0.1046 -0.1304 -0.1132 -0.1462 -0.5842 0.3791 112 N6 2pz -0.1220 -0.1933 -0.0404 0.0817 -0.1430 -0.0614 -0.1090 -0.0928 -0.2359 0.1898 113 N6 2pz 0.1126 0.3283 -0.1568 -0.1940 0.1394 0.1344 0.3633 0.3879 0.8577 -0.5698 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0008 -0.0483 0.0056 0.0021 -0.0061 -0.0117 0.0067 0.0192 -0.1950 0.8772 2 FE1 1s -0.0062 0.0521 0.0063 -0.0071 -0.0396 0.0008 0.0151 0.0154 -0.1871 0.8951 3 FE1 1s 0.0130 -0.1699 -0.0052 0.0175 0.0734 -0.0136 -0.0144 -0.0047 0.1087 -0.5561 4 FE1 1s 0.1313 1.5561 0.0253 -0.0976 -0.2613 0.0504 -0.0291 -0.1266 0.2943 0.4973 5 FE1 1s 0.4419 -0.1524 -0.8524 0.2330 -1.1215 -0.2583 -0.6725 1.0531 -8.5485 0.1962 6 FE1 1s -0.0342 -0.0094 -0.1296 0.0445 -0.0642 -0.0334 -0.1639 0.0912 -0.7974 0.0728 7 FE1 2px 0.0076 -0.0193 0.4966 0.0562 -0.0501 0.9187 -0.6466 0.1778 0.0249 0.0019 8 FE1 2px -0.0029 -0.0091 0.3353 0.0374 -0.0339 0.6334 -0.4469 0.1354 0.0197 0.0015 9 FE1 2px 0.0210 0.0009 -0.1927 -0.0186 0.0187 -0.3787 0.2688 -0.1096 -0.0158 -0.0009 10 FE1 2px -0.1693 -0.1256 -0.5493 -0.0254 -0.0200 0.4847 -0.4400 0.2910 0.0979 -0.0023 11 FE1 2px 0.0629 0.4231 1.0480 0.6017 0.0579 -0.6509 0.5809 3.2644 0.1403 -0.0407 12 FE1 2pz 0.0006 0.0246 0.0325 0.2254 1.1472 -0.2118 -0.3570 -0.0559 0.0728 -0.0071 13 FE1 2pz -0.0002 0.0055 0.0228 0.1550 0.7933 -0.1483 -0.2502 -0.0416 0.0581 -0.0121 14 FE1 2pz 0.0016 0.0199 -0.0146 -0.0935 -0.4864 0.0903 0.1539 0.0312 -0.0525 0.0244 15 FE1 2pz -0.1307 -0.3504 -0.0151 0.1467 0.7514 0.0667 0.0083 -0.0609 0.2009 -0.0564 16 FE1 2pz -0.0728 -0.9718 0.4120 -0.1414 0.1476 0.0452 0.4651 -0.3016 3.9092 -0.1995 17 FE1 3d0 0.0015 0.0033 -0.0010 0.0007 0.0041 0.0010 -0.0003 -0.0010 0.0007 0.0013 18 FE1 3d0 -0.0169 -0.0542 0.0091 -0.0057 -0.0311 -0.0269 -0.0226 0.0119 -0.0113 -0.0238 19 FE1 3d0 0.3453 1.1848 0.0035 -0.0930 -0.2081 0.1265 0.0638 -0.2468 0.2462 0.0551 20 FE1 3d1+ -0.0026 0.0036 0.0033 -0.0027 0.0009 -0.0019 0.0020 0.0044 0.0002 0.0001 21 FE1 3d1+ 0.0395 -0.0393 -0.0032 0.0202 -0.0066 0.0098 -0.0094 -0.0305 -0.0038 -0.0013 22 FE1 3d1+ -0.3191 0.0646 -0.0720 -0.0156 -0.0001 -0.0442 0.0355 -0.5962 -0.0417 0.0066 23 FE1 3d2+ -0.0028 -0.0021 0.0009 -0.0011 0.0003 0.0005 -0.0003 -0.0039 -0.0011 0.0000 24 FE1 3d2+ 0.0191 0.0220 -0.0122 -0.0031 -0.0010 -0.0019 0.0010 0.0141 0.0083 0.0008 25 FE1 3d2+ -0.4739 0.1083 0.4169 0.1534 0.0438 -0.1087 0.1159 0.8262 -0.0340 -0.0116 26 FE1 4f0 0.0003 0.0018 -0.0002 0.0013 0.0050 0.0019 0.0036 0.0006 0.0016 0.0052 27 FE1 4f1+ 0.0014 -0.0017 -0.0040 -0.0022 0.0002 0.0006 -0.0007 -0.0001 -0.0002 -0.0001 28 FE1 4f2+ -0.0008 0.0031 0.0001 0.0025 -0.0002 -0.0016 0.0013 0.0030 0.0003 0.0000 29 FE1 4f3+ 0.0008 -0.0018 0.0008 -0.0006 -0.0030 0.0001 0.0016 0.0003 0.0019 0.0027 30 FE2 1s -0.0047 -0.0422 0.0075 0.0017 0.0078 -0.0005 0.0113 0.0169 0.1269 1.4774 31 FE2 1s 0.0140 0.0383 -0.0039 0.0058 0.0198 0.0259 0.0367 0.0119 0.1197 1.5231 32 FE2 1s -0.0338 -0.1267 0.0170 -0.0107 -0.0376 -0.0514 -0.0567 -0.0004 -0.0684 -0.9608 33 FE2 1s 0.1307 1.1223 -0.1253 0.0692 0.1636 0.1321 0.0657 0.0350 -0.3888 0.8531 34 FE2 1s -0.1999 0.4265 0.8460 -0.2394 0.9640 0.4322 1.0267 -0.9537 8.7826 -0.6538 35 FE2 1s -0.0484 -0.1654 0.0858 -0.0482 0.0969 0.0064 0.0453 -0.1903 0.6111 -0.0236 36 FE2 2px 0.0841 -0.0125 0.1708 1.1622 -0.2486 -0.0837 0.0479 -0.3112 0.0030 0.0014 37 FE2 2px 0.0232 -0.0036 0.1207 0.7941 -0.1709 -0.0608 0.0360 -0.2331 0.0021 0.0012 38 FE2 2px 0.0562 -0.0085 -0.0831 -0.4624 0.1014 0.0453 -0.0299 0.1759 -0.0005 -0.0012 39 FE2 2px -0.5038 0.0583 -0.4755 0.3389 -0.1130 0.0145 -0.0722 -0.6306 0.0433 0.0104 40 FE2 2px 0.1375 -0.0323 2.3545 -0.9082 0.1331 -0.4080 0.6153 -2.3792 -0.3976 0.0176 41 FE2 2pz -0.0134 -0.0179 -0.1026 0.1104 0.3985 0.7194 0.9195 -0.0135 0.0593 0.0068 42 FE2 2pz -0.0049 -0.0013 -0.0700 0.0757 0.2741 0.5015 0.6421 -0.0104 0.0496 0.0172 43 FE2 2pz -0.0045 -0.0235 0.0414 -0.0459 -0.1702 -0.3130 -0.4014 0.0096 -0.0501 -0.0426 44 FE2 2pz -0.0054 0.2465 -0.0647 0.1187 0.5069 0.3887 0.4719 -0.0214 0.1972 0.2321 45 FE2 2pz -0.0130 0.7027 0.3318 -0.1514 0.2901 -0.0084 0.1302 -0.4942 4.0704 -0.0306 46 FE2 3d0 0.0000 0.0024 0.0007 -0.0006 -0.0026 -0.0026 -0.0025 0.0006 -0.0011 -0.0033 47 FE2 3d0 -0.0032 -0.0399 0.0019 0.0081 0.0433 0.0065 0.0046 -0.0041 0.0049 0.0036 48 FE2 3d0 0.0516 0.5388 -0.1518 0.0567 0.0512 0.1109 0.1257 0.0699 -0.0346 0.2093 49 FE2 3d1+ 0.0043 -0.0003 -0.0012 0.0011 -0.0002 0.0030 -0.0025 0.0013 0.0001 0.0000 50 FE2 3d1+ -0.0302 0.0015 -0.0046 -0.0148 0.0018 -0.0171 0.0134 -0.0201 0.0005 0.0000 51 FE2 3d1+ -0.3377 0.1686 0.4715 -0.0465 0.0183 -0.1913 0.2076 -0.5350 -0.0709 0.0049 52 FE2 3d2+ 0.0017 -0.0003 -0.0028 0.0016 -0.0004 0.0003 -0.0004 0.0029 -0.0005 0.0000 53 FE2 3d2+ -0.0107 0.0077 0.0074 -0.0119 0.0036 -0.0052 0.0049 -0.0115 0.0034 0.0002 54 FE2 3d2+ -0.1337 -0.1246 0.5885 -0.1206 -0.0142 -0.0901 0.1348 -0.6455 -0.1084 0.0047 55 FE2 4f0 -0.0009 -0.0024 -0.0002 0.0009 0.0044 -0.0003 -0.0008 -0.0004 0.0022 -0.0030 56 FE2 4f1+ 0.0022 -0.0001 -0.0027 0.0010 -0.0004 -0.0012 0.0005 -0.0016 0.0003 0.0001 57 FE2 4f2+ -0.0017 0.0011 -0.0018 0.0026 -0.0004 -0.0013 0.0007 0.0021 0.0007 0.0000 58 FE2 4f3+ -0.0007 -0.0015 -0.0003 0.0004 0.0008 0.0019 0.0025 0.0003 -0.0018 0.0032 59 H1 1s -0.1149 0.2501 -0.0564 0.0210 -0.0206 0.0383 -0.0133 -0.0098 0.0096 0.0035 60 H1 1s 0.6776 -1.5710 1.0521 -0.0231 0.1333 -0.3500 0.2064 0.2340 -0.1314 -0.1542 61 H23 1s 0.2232 0.4002 0.0182 -0.0285 -0.0178 0.0116 0.0393 -0.0211 0.0075 0.0060 62 H23 1s -1.3629 -2.6635 -0.7998 0.0734 0.1181 -0.0230 -0.4228 -0.0200 0.0199 -0.2860 63 O1 1s 0.1365 0.0686 -0.2021 -0.0119 -0.0087 0.0379 -0.0563 -0.0418 0.0192 -0.0483 64 O1 1s 0.3199 0.3745 -0.7357 -0.0588 -0.0052 0.0955 -0.1995 -0.1531 0.0777 -0.1311 65 O1 2px 0.0105 -0.0250 0.0163 0.0196 -0.0071 0.0140 -0.0062 0.0028 -0.0018 -0.0147 66 O1 2px -0.1188 0.3143 -0.1445 -0.0573 -0.0177 0.0293 0.0421 -0.0311 0.0233 0.1475 67 O1 2px -0.6298 1.4857 -2.8049 0.1581 -0.2563 0.9108 -0.7633 -0.6970 0.3059 0.2165 68 O1 2pz 0.0107 -0.0012 -0.0077 0.0018 0.0049 0.0028 -0.0015 0.0073 -0.0011 -0.0032 69 O1 2pz -0.0733 0.0144 0.0185 0.0474 0.0082 -0.0400 0.0563 -0.0684 0.0377 0.0266 70 O1 2pz 0.3701 0.1115 0.3858 -0.3678 0.0720 0.1001 0.0873 -1.6923 0.3627 -0.0737 71 O1 3d0 0.0089 0.0092 0.0009 -0.0012 -0.0051 0.0045 0.0076 0.0035 -0.0004 0.0017 72 O1 3d1+ 0.0002 0.0025 -0.0078 0.0045 -0.0033 -0.0060 -0.0030 0.0281 -0.0010 -0.0065 73 O1 3d2+ -0.0028 -0.0252 -0.0010 0.0030 -0.0013 0.0028 -0.0061 -0.0006 -0.0010 -0.0093 74 O23 1s -0.0693 0.1892 0.1786 0.0056 -0.0091 -0.0380 0.0310 0.0024 -0.0119 -0.0987 75 O23 1s -0.0578 0.8179 0.6588 0.0487 0.0066 -0.1298 0.0551 0.0195 -0.0178 -0.2721 76 O23 2px -0.0073 0.0197 -0.0111 0.0123 -0.0012 0.0130 -0.0144 -0.0094 0.0003 0.0148 77 O23 2px -0.0175 -0.2495 0.1218 -0.0461 0.0435 -0.1213 0.0272 0.0723 -0.0070 -0.1472 78 O23 2px -1.4665 -1.6835 -2.5803 0.2307 -0.0382 0.6451 -1.0287 -0.6238 0.0899 -0.1778 79 O23 2py 0.0260 0.0298 0.0240 0.0170 0.0034 0.0058 -0.0088 0.0051 -0.0021 0.0252 80 O23 2py -0.2657 -0.4327 -0.1798 -0.0243 0.0344 -0.0525 -0.1119 -0.0361 0.0175 -0.2508 81 O23 2py -0.7893 -2.4979 -1.4525 0.1181 0.1111 0.1563 -0.7039 -0.2099 0.0755 -0.3279 82 O23 2pz -0.0221 0.0028 0.0082 0.0022 0.0095 -0.0009 0.0047 -0.0041 -0.0021 -0.0064 83 O23 2pz 0.1611 -0.0279 -0.0214 -0.0430 0.0452 0.0775 -0.0120 0.0316 0.0719 0.0530 84 O23 2pz -0.4924 0.7853 -0.1169 0.2672 0.2028 0.1163 0.0879 1.2528 1.1260 -0.2008 85 O23 3d2- -0.0056 -0.0439 -0.0193 -0.0055 0.0016 -0.0060 -0.0037 0.0002 -0.0035 -0.0159 86 O23 3d1- 0.0047 0.0045 -0.0093 -0.0013 0.0065 0.0103 0.0024 0.0165 0.0088 0.0110 87 O23 3d0 -0.0067 0.0134 -0.0062 -0.0012 -0.0106 0.0115 0.0116 -0.0047 0.0000 0.0036 88 O23 3d1+ -0.0101 0.0060 -0.0043 0.0157 0.0037 -0.0089 0.0122 0.0195 0.0036 0.0061 89 O23 3d2+ 0.0082 0.0149 -0.0395 -0.0034 0.0004 0.0084 -0.0064 -0.0065 0.0000 0.0092 90 N12 1s 0.0251 0.0593 0.0391 0.0089 -0.0391 -0.0291 0.0382 0.1515 0.1557 -0.0018 91 N12 2px -0.2823 0.0122 0.1147 0.0249 0.0030 -0.0088 0.0084 0.1218 0.0087 0.0003 92 N12 2px 0.7838 0.0217 -0.5921 -0.1104 0.0230 0.1411 -0.1276 -0.6634 -0.0017 0.0324 93 N12 2py 0.0269 -0.0904 -0.0246 -0.0024 0.0051 -0.0058 -0.0121 0.0192 0.0185 0.0025 94 N12 2py -0.1512 0.4473 0.0764 0.0047 0.0806 0.1022 -0.0083 -0.1509 -0.0547 0.0455 95 N12 2pz 0.1694 0.1080 0.0228 0.0086 0.0140 -0.0109 0.0273 0.0116 0.0963 0.0026 96 N12 2pz -0.4569 -0.4106 -0.1990 -0.0385 0.0548 0.1079 -0.2244 -0.1746 -0.5526 0.0243 97 N3 1s -0.0464 -0.0248 -0.0155 -0.0316 -0.0330 0.0270 -0.0099 -0.1529 0.0912 -0.0010 98 N3 2px -0.0799 0.1382 0.0310 -0.0005 -0.0135 0.0248 -0.0056 0.0309 0.0047 0.0008 99 N3 2px 0.0941 -0.4841 -0.2096 -0.0379 -0.0396 0.0254 -0.0803 -0.2516 -0.0058 -0.0330 100 N3 2pz -0.0513 0.0206 -0.0112 -0.0171 -0.0078 0.0197 -0.0090 -0.0676 0.0591 0.0009 101 N3 2pz -0.0055 -0.0135 0.1410 0.1114 0.0716 -0.1572 0.0762 0.3995 -0.2971 0.0077 102 N45 1s -0.0377 0.0732 0.0809 -0.0406 0.0283 0.0037 0.0490 -0.1168 -0.1751 0.0128 103 N45 2px -0.5002 0.0232 0.1445 0.0043 -0.0037 -0.0303 0.0316 -0.1030 -0.0277 0.0024 104 N45 2px 1.0916 0.0400 -0.7333 0.0549 -0.0350 0.1147 -0.2068 0.4479 0.1434 0.0499 105 N45 2py 0.0045 -0.0211 -0.0169 0.0011 0.0096 -0.0057 -0.0041 0.0018 -0.0322 0.0025 106 N45 2py -0.0385 0.1180 -0.0602 0.0685 -0.1120 -0.0155 -0.0779 0.0321 0.1334 0.0904 107 N45 2pz -0.2976 -0.0074 -0.0149 0.0224 0.0174 0.0069 0.0159 0.0097 0.0747 -0.0036 108 N45 2pz 0.6867 0.0517 0.1613 -0.1336 -0.0075 0.0356 0.0681 -0.0979 -0.4943 -0.0282 109 N6 1s 0.0204 0.0329 -0.1253 0.0598 -0.0002 0.0405 -0.0277 0.1209 -0.0619 0.0053 110 N6 2px -0.2336 0.0633 0.0569 0.0019 -0.0033 -0.0180 0.0256 -0.0432 0.0133 -0.0014 111 N6 2px 0.4553 -0.2127 -0.3807 0.1004 0.0200 0.1231 -0.0999 0.2009 -0.0213 -0.0524 112 N6 2pz 0.3079 -0.0834 0.0383 -0.0254 0.0139 0.0100 0.0099 -0.0297 0.0262 -0.0019 113 N6 2pz -0.7311 0.2425 -0.3029 0.1824 -0.0419 0.0227 -0.0211 0.2076 -0.1776 -0.0146 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4689 0.0227 -0.0725 2 FE1 1s -1.5360 0.0291 -0.0936 3 FE1 1s 1.0029 -0.0324 0.0865 4 FE1 1s -1.0815 0.0812 -0.4123 5 FE1 1s 2.1315 3.4906 7.1440 6 FE1 1s -0.1153 0.1580 5.0763 7 FE1 2px -0.0063 -0.0037 -0.0028 8 FE1 2px -0.0052 -0.0034 -0.0023 9 FE1 2px 0.0047 0.0038 0.0019 10 FE1 2px -0.0165 -0.0020 -0.0283 11 FE1 2px -0.0132 -0.2314 0.0030 12 FE1 2pz -0.0058 -0.0362 -0.0021 13 FE1 2pz 0.0060 -0.0302 -0.0019 14 FE1 2pz -0.0356 0.0286 0.0034 15 FE1 2pz 0.4885 -0.0655 -0.1209 16 FE1 2pz -0.5191 -1.3060 -3.9087 17 FE1 3d0 0.0095 0.0003 0.0007 18 FE1 3d0 -0.0517 -0.0087 0.0000 19 FE1 3d0 -0.3945 0.1440 -0.2470 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0025 0.0022 -0.0010 22 FE1 3d1+ 0.0060 0.0549 0.0112 23 FE1 3d2+ 0.0001 0.0004 0.0007 24 FE1 3d2+ -0.0015 -0.0029 -0.0036 25 FE1 3d2+ 0.0028 -0.0222 0.0337 26 FE1 4f0 0.0010 -0.0013 0.0001 27 FE1 4f1+ 0.0003 0.0004 -0.0002 28 FE1 4f2+ 0.0000 -0.0001 0.0001 29 FE1 4f3+ -0.0041 -0.0013 -0.0007 30 FE2 1s 0.8789 -0.0006 0.0260 31 FE2 1s 0.9279 0.0022 0.0387 32 FE2 1s -0.6150 -0.0094 -0.0416 33 FE2 1s 0.7266 0.2139 0.3987 34 FE2 1s -1.9973 -1.4741 -7.5172 35 FE2 1s 0.0894 -2.0924 -4.6937 36 FE2 2px 0.0008 0.0047 -0.0025 37 FE2 2px 0.0007 0.0042 -0.0020 38 FE2 2px -0.0008 -0.0046 0.0014 39 FE2 2px -0.0038 0.0469 -0.0134 40 FE2 2px 0.0459 0.0799 0.0500 41 FE2 2pz -0.0095 0.0087 -0.0099 42 FE2 2pz -0.0024 0.0058 -0.0096 43 FE2 2pz -0.0153 -0.0003 0.0140 44 FE2 2pz 0.3761 -0.1297 -0.1305 45 FE2 2pz -0.6200 -1.2649 -4.0787 46 FE2 3d0 -0.0098 0.0000 -0.0020 47 FE2 3d0 0.0632 -0.0099 0.0125 48 FE2 3d0 0.3109 0.2129 0.1065 49 FE2 3d1+ 0.0000 0.0008 0.0004 50 FE2 3d1+ -0.0001 -0.0036 -0.0022 51 FE2 3d1+ 0.0062 0.0363 0.0102 52 FE2 3d2+ 0.0002 0.0002 0.0005 53 FE2 3d2+ -0.0014 -0.0010 -0.0031 54 FE2 3d2+ 0.0180 0.0102 0.0228 55 FE2 4f0 0.0039 0.0003 -0.0002 56 FE2 4f1+ 0.0000 0.0001 -0.0001 57 FE2 4f2+ -0.0001 -0.0001 -0.0001 58 FE2 4f3+ 0.0015 -0.0010 0.0007 59 H1 1s -0.0016 0.0105 0.0004 60 H1 1s 0.0586 -0.1550 0.0449 61 H23 1s -0.0005 0.0179 0.0053 62 H23 1s 0.0653 -0.2324 0.0070 63 O1 1s 0.0107 -0.0222 0.0015 64 O1 1s 0.0354 -0.0367 -0.0019 65 O1 2px 0.0039 0.0050 0.0011 66 O1 2px -0.0509 -0.0095 -0.0147 67 O1 2px -0.0899 0.4512 -0.1266 68 O1 2pz -0.0085 0.0011 -0.0024 69 O1 2pz 0.0969 -0.0085 0.0136 70 O1 2pz -0.3746 -0.0918 -0.5865 71 O1 3d0 -0.0028 -0.0011 0.0004 72 O1 3d1+ -0.0211 0.0017 0.0021 73 O1 3d2+ 0.0026 -0.0012 0.0011 74 O23 1s 0.0261 -0.0571 0.0186 75 O23 1s 0.0892 -0.1211 0.0505 76 O23 2px -0.0035 -0.0034 0.0004 77 O23 2px 0.0472 0.0003 0.0042 78 O23 2px 0.0293 -0.2300 0.0535 79 O23 2py -0.0056 -0.0081 -0.0005 80 O23 2py 0.0747 0.0188 0.0083 81 O23 2py 0.0631 -0.5685 0.0397 82 O23 2pz -0.0167 0.0020 -0.0050 83 O23 2pz 0.1893 -0.0178 0.0306 84 O23 2pz -0.7931 -0.3880 -1.2059 85 O23 3d2- 0.0049 -0.0022 0.0027 86 O23 3d1- 0.0355 -0.0066 -0.0045 87 O23 3d0 -0.0054 -0.0008 0.0003 88 O23 3d1+ 0.0203 -0.0025 -0.0015 89 O23 3d2+ -0.0021 0.0036 0.0002 90 N12 1s -0.0413 -0.1037 0.0042 91 N12 2px -0.0058 -0.0253 0.0180 92 N12 2px -0.0460 0.1506 -0.1253 93 N12 2py -0.0056 -0.0378 0.0269 94 N12 2py -0.0906 0.2258 -0.1727 95 N12 2pz -0.0110 -0.0408 -0.0099 96 N12 2pz 0.0104 0.1925 0.1577 97 N3 1s -0.0206 -0.0464 -0.0066 98 N3 2px -0.0032 0.0142 -0.0108 99 N3 2px 0.0703 -0.0835 0.0912 100 N3 2pz -0.0093 -0.0233 -0.0067 101 N3 2pz 0.0148 0.0880 0.0913 102 N45 1s 0.0399 -0.0639 0.0261 103 N45 2px 0.0031 -0.0242 -0.0053 104 N45 2px 0.0256 0.1517 0.0313 105 N45 2py 0.0025 -0.0394 -0.0114 106 N45 2py 0.0658 0.2417 0.0720 107 N45 2pz -0.0101 0.0064 -0.0177 108 N45 2pz 0.0372 0.0290 0.1990 109 N6 1s 0.0172 -0.0349 0.0127 110 N6 2px -0.0016 0.0254 0.0080 111 N6 2px -0.0403 -0.1482 -0.0501 112 N6 2pz -0.0032 -0.0010 -0.0111 113 N6 2pz 0.0085 0.0264 0.0999 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9871 1.9852 1.9735 1.9708 1.9705 1.9663 1.0027 1 FE1 2py 0.0685 0.0318 -0.0091 0.0800 -0.0002 0.0083 0.0029 0.0139 0.0063 -0.0008 2 FE1 2py 0.4498 0.2094 -0.0602 0.5326 -0.0011 0.0566 0.0199 0.0957 0.0436 -0.0061 3 FE1 2py 0.2329 0.1074 -0.0148 0.3036 -0.0039 0.0217 0.0094 0.0459 0.0168 -0.0007 4 FE1 2py 0.0282 -0.0143 0.0002 -0.0063 0.0341 -0.0083 -0.0117 -0.0558 -0.0746 0.0060 5 FE1 2py 0.1341 0.0904 -0.0991 -0.1906 -0.0531 0.0081 0.0022 0.0025 0.0195 -0.0088 6 FE1 3d2- 0.0092 0.0083 -0.0229 -0.0189 -0.0014 -0.0196 0.0092 0.0494 0.0244 -0.3301 7 FE1 3d2- 0.0187 0.0126 -0.0239 -0.0286 -0.0044 -0.0190 0.0055 0.0289 0.0182 -0.1016 8 FE1 3d2- 0.0385 -0.0075 -0.0542 -0.0458 0.0695 0.0493 0.0014 0.0068 -0.0057 -0.0066 9 FE1 3d1- 0.0104 0.0150 -0.0317 -0.0277 -0.0026 0.0331 0.0100 0.0509 0.0127 0.2739 10 FE1 3d1- 0.0254 0.0219 -0.0359 -0.0426 -0.0051 0.0240 0.0054 0.0257 0.0157 0.0876 11 FE1 3d1- 0.1151 0.0815 -0.0793 -0.1687 -0.0640 -0.0017 0.0083 0.0380 0.0617 -0.0068 12 FE1 4f3- 0.0003 0.0001 -0.0002 -0.0003 -0.0001 0.0000 0.0017 -0.0003 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0005 -0.0003 0.0000 0.0012 -0.0003 -0.0021 -0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0016 0.0008 -0.0033 0.0001 -0.0010 -0.0002 -0.0014 0.0009 -0.0002 15 FE2 2py 0.0220 -0.0818 -0.0365 0.0097 -0.0634 0.0074 -0.0002 0.0007 -0.0167 -0.0007 16 FE2 2py 0.1452 -0.5411 -0.2427 0.0646 -0.4263 0.0512 -0.0017 0.0051 -0.1163 -0.0055 17 FE2 2py 0.0731 -0.2748 -0.1115 0.0343 -0.2267 0.0163 0.0004 0.0034 -0.0404 0.0002 18 FE2 2py 0.0448 -0.0235 -0.0194 -0.0427 0.0519 -0.0361 0.0000 0.0311 0.1445 0.0101 19 FE2 2py 0.0043 -0.1192 -0.0576 0.0444 0.2432 0.0319 -0.0072 -0.0260 -0.0126 0.0026 20 FE2 3d2- 0.0017 -0.0117 -0.0184 0.0064 0.0401 -0.0419 -0.0032 0.0074 -0.0923 -0.6629 21 FE2 3d2- -0.0001 -0.0169 -0.0166 0.0091 0.0451 -0.0290 -0.0021 0.0023 -0.0577 -0.1489 22 FE2 3d2- 0.0628 0.0007 -0.0624 -0.0724 0.0496 -0.0102 -0.0033 0.0126 -0.0271 0.0071 23 FE2 3d1- 0.0032 0.0187 0.0349 -0.0075 -0.0641 -0.0535 -0.0005 -0.0147 0.1001 -0.4291 24 FE2 3d1- 0.0010 0.0281 0.0338 -0.0092 -0.0750 -0.0352 0.0010 -0.0035 0.0584 -0.0970 25 FE2 3d1- 0.0308 0.0979 0.0178 -0.0772 -0.1802 -0.0543 -0.0004 0.0363 0.0793 0.0128 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 -0.0001 0.0018 -0.0003 0.0000 0.0000 27 FE2 4f2- -0.0006 0.0012 -0.0002 0.0001 -0.0011 -0.0014 0.0001 0.0010 -0.0020 0.0008 28 FE2 4f1- 0.0005 -0.0007 0.0003 0.0000 0.0002 -0.0007 -0.0003 -0.0016 0.0003 0.0003 29 H23 1s -0.0451 0.0339 -0.1469 0.0387 0.0015 -0.0841 -0.0457 -0.2796 0.1433 0.0145 30 H23 1s -0.0834 0.0156 0.0736 0.0973 -0.1131 -0.0395 -0.0218 -0.1078 0.0628 0.0147 31 O1 2py 0.0270 -0.0157 0.0035 -0.0043 0.0088 -0.4535 0.3666 0.0676 -0.0635 0.0813 32 O1 2py 0.0125 -0.0129 0.0105 0.0083 -0.0008 -0.3754 0.3110 0.0577 -0.0578 0.0735 33 O1 2py -0.0819 0.0118 0.0941 0.0914 -0.1094 -0.0932 0.0881 0.0148 -0.0107 0.0128 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 -0.0010 0.0038 0.0012 -0.0010 0.0014 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0004 0.0020 -0.0018 -0.0003 0.0004 -0.0005 36 O23 1s 0.2738 -0.1770 0.5149 -0.1326 0.0335 0.0208 -0.0138 -0.0857 0.0541 0.0064 37 O23 1s -0.3932 0.2251 -0.5382 0.2260 -0.1229 -0.0863 0.0261 0.1806 -0.0781 0.0006 38 O23 2px -0.0357 0.0173 0.0320 -0.0108 -0.0120 0.4660 0.6454 0.0771 -0.1333 -0.0832 39 O23 2px -0.0425 0.0217 0.0230 0.0010 -0.0270 0.3813 0.5410 0.0661 -0.1070 -0.0762 40 O23 2px 0.0144 0.0070 -0.0037 -0.0249 0.0033 0.0916 0.1404 -0.0028 -0.0233 -0.0098 41 O23 2py -0.0109 0.0016 0.0546 -0.0251 -0.0046 -0.0687 -0.2603 0.6441 -0.2834 0.0209 42 O23 2py -0.0508 0.0165 0.0580 0.0193 -0.0535 -0.0606 -0.2206 0.5431 -0.2388 0.0172 43 O23 2py -0.1359 0.0215 0.1732 0.1423 -0.1906 -0.0295 -0.0673 0.1189 -0.0454 0.0069 44 O23 2pz -0.0452 -0.0701 -0.0442 0.0064 0.0243 0.0341 0.0906 0.3698 0.6970 -0.0237 45 O23 2pz -0.0525 -0.0915 -0.0301 0.0366 0.0649 0.0405 0.0752 0.2960 0.5594 -0.0212 46 O23 2pz 0.1073 0.1404 -0.0512 -0.1897 -0.2124 -0.0487 0.0246 0.1081 0.1321 -0.0073 47 O23 3d2- -0.0097 0.0060 -0.0172 0.0051 -0.0016 -0.0069 -0.0063 -0.0126 0.0068 0.0020 48 O23 3d1- -0.0019 -0.0051 0.0007 0.0021 0.0040 0.0006 0.0013 -0.0042 0.0010 -0.0001 49 O23 3d0 0.0009 -0.0003 0.0082 -0.0017 -0.0015 0.0022 0.0015 0.0125 -0.0123 -0.0022 50 O23 3d1+ -0.0018 -0.0039 0.0000 0.0016 0.0028 -0.0023 -0.0034 -0.0002 0.0011 0.0006 51 O23 3d2+ 0.0045 -0.0030 0.0102 -0.0031 0.0007 0.0033 -0.0040 0.0113 -0.0049 0.0004 52 N12 1s 0.0729 0.0376 -0.0580 -0.0966 -0.0056 0.0104 0.0015 0.0056 0.0079 -0.0033 53 N12 2px -0.1820 -0.0922 0.1450 0.2454 0.0114 -0.0260 -0.0009 -0.0116 -0.0167 0.0046 54 N12 2px -0.1821 -0.0901 0.1515 0.2465 0.0002 -0.0336 -0.0081 -0.0148 -0.0162 0.0133 55 N12 2py -0.3098 -0.1569 0.2482 0.4187 0.0193 -0.0433 -0.0077 -0.0233 -0.0336 0.0141 56 N12 2py -0.3931 -0.1984 0.3072 0.5279 0.0266 -0.0492 -0.0044 -0.0216 -0.0385 0.0219 57 N12 2pz -0.2591 -0.1308 0.2064 0.3490 0.0159 -0.0309 -0.0047 -0.0181 -0.0238 0.0129 58 N12 2pz -0.3059 -0.1613 0.2398 0.4165 0.0361 -0.0378 -0.0077 -0.0289 -0.0530 0.0164 59 N3 2py 0.0024 0.0012 -0.0012 -0.0028 -0.0002 0.0008 0.0008 -0.0022 -0.0023 0.0030 60 N3 2py -0.0390 -0.0224 0.0218 0.0510 0.0146 0.0035 -0.0015 0.0045 -0.0038 -0.0008 61 N45 1s 0.0135 -0.0550 -0.0378 0.0071 0.1190 0.0123 -0.0010 -0.0043 -0.0151 -0.0023 62 N45 2px -0.0347 0.1352 0.0937 -0.0154 -0.2999 -0.0300 0.0045 0.0080 0.0309 0.0020 63 N45 2px -0.0492 0.1258 0.1034 0.0046 -0.2899 -0.0168 0.0059 0.0063 0.0378 0.0048 64 N45 2py -0.0594 0.2307 0.1601 -0.0267 -0.5132 -0.0486 0.0027 0.0173 0.0616 0.0089 65 N45 2py -0.0783 0.3009 0.2009 -0.0349 -0.6562 -0.0576 0.0027 0.0241 0.0625 0.0086 66 N45 2pz 0.0493 -0.1897 -0.1312 0.0214 0.4201 0.0340 -0.0029 -0.0104 -0.0457 -0.0084 67 N45 2pz 0.0335 -0.2117 -0.1296 0.0489 0.4597 0.0723 -0.0027 -0.0364 -0.0730 -0.0071 68 N6 2py 0.0004 -0.0021 -0.0013 0.0001 0.0039 0.0017 0.0018 0.0009 0.0037 0.0027 69 N6 2py 0.0043 0.0367 0.0082 -0.0204 -0.0676 -0.0138 0.0004 0.0056 -0.0036 -0.0001 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0027 1.0027 1.0027 0.0216 0.0192 0.0182 0.0136 0.0092 0.0070 0.0064 1 FE1 2py -0.0009 0.0013 0.0006 0.0074 0.0086 0.0174 -0.0001 0.0364 -0.0061 -0.0312 2 FE1 2py -0.0063 0.0094 0.0041 0.0592 0.0707 0.1435 -0.0009 0.3226 -0.0556 -0.2914 3 FE1 2py 0.0009 -0.0051 -0.0036 -0.0195 -0.0044 -0.0335 0.0007 -0.1908 0.0482 0.2291 4 FE1 2py 0.0271 -0.0359 0.0237 -0.0005 -0.2002 -0.3764 0.0058 -0.3836 -0.0231 0.5945 5 FE1 2py -0.0263 0.0501 0.0175 0.0144 0.0297 0.0203 0.0031 -0.0517 -0.1404 -0.0935 6 FE1 3d2- 0.7485 -0.1499 -0.2997 0.0868 -0.0119 -0.0179 -0.0037 -0.1752 0.1980 -0.3512 7 FE1 3d2- 0.2241 -0.0357 -0.0917 -0.0666 -0.0132 -0.0005 0.0032 0.2331 -0.2647 0.6883 8 FE1 3d2- -0.0025 0.0333 0.0507 0.0749 0.0292 0.0480 -0.0052 0.0711 -0.1408 -0.0174 9 FE1 3d1- -0.0981 -0.8100 -0.2051 -0.0645 0.0425 -0.0285 0.0028 -0.0943 -0.4152 -0.2667 10 FE1 3d1- -0.0391 -0.2522 -0.0630 0.0308 -0.0669 0.0143 -0.0036 0.1382 0.7526 0.5946 11 FE1 3d1- -0.0574 0.1009 -0.0024 -0.0480 0.1237 0.2016 -0.0016 0.0727 0.0745 -0.2936 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0001 0.0001 0.0002 0.0104 0.0001 0.0001 -0.0003 13 FE1 4f2- 0.0003 -0.0003 -0.0003 0.0049 0.0004 0.0017 -0.0001 -0.0049 -0.0037 -0.0022 14 FE1 4f1- -0.0001 0.0003 -0.0002 -0.0028 0.0026 0.0060 0.0002 -0.0012 -0.0125 -0.0070 15 FE2 2py 0.0011 -0.0004 0.0017 0.0179 -0.0052 -0.0199 0.0001 0.0301 -0.0217 0.0132 16 FE2 2py 0.0078 -0.0028 0.0121 0.1440 -0.0421 -0.1621 0.0012 0.2612 -0.1947 0.1204 17 FE2 2py -0.0009 0.0018 -0.0084 -0.0381 0.0150 0.0411 0.0014 -0.1607 0.1445 -0.0907 18 FE2 2py -0.0367 0.0378 -0.0192 -0.3584 0.1129 0.5223 -0.0302 -0.3817 0.3647 -0.3901 19 FE2 2py 0.0260 -0.0222 0.0510 0.0628 -0.0271 0.0066 -0.0096 -0.1075 -0.0276 0.0228 20 FE2 3d2- -0.4686 -0.0687 -0.4064 0.0675 0.0203 0.1053 0.0011 -0.1303 -0.0271 0.2178 21 FE2 3d2- -0.0992 -0.0227 -0.0793 -0.0649 -0.0186 -0.1031 -0.0010 0.1996 0.0768 -0.4055 22 FE2 3d2- 0.0023 0.0269 0.0447 -0.0527 -0.0020 -0.1274 -0.0141 0.1185 -0.0933 -0.1145 23 FE2 3d1- 0.0308 -0.3380 0.7307 0.0756 -0.0128 0.0021 -0.0032 0.1021 0.2220 -0.0821 24 FE2 3d1- -0.0003 -0.0714 0.1497 -0.0591 0.0170 -0.0018 0.0052 -0.1729 -0.4281 0.1960 25 FE2 3d1- -0.0548 0.0678 -0.0862 -0.2412 0.0654 0.1990 -0.0250 -0.0181 0.0802 -0.2630 26 FE2 4f3- -0.0001 0.0001 -0.0001 0.0001 0.0000 0.0001 0.0096 0.0000 0.0001 -0.0001 27 FE2 4f2- 0.0006 0.0002 0.0008 -0.0044 -0.0001 -0.0030 0.0001 0.0089 0.0006 -0.0046 28 FE2 4f1- 0.0003 0.0004 -0.0008 -0.0008 -0.0018 -0.0042 0.0002 -0.0071 -0.0130 -0.0026 29 H23 1s -0.0024 -0.0255 -0.0498 -0.0342 -0.5340 0.2155 -0.0058 0.1758 0.1027 -0.0153 30 H23 1s 0.0017 -0.0460 -0.0918 -0.0917 -0.6584 0.2566 -0.0163 0.1452 0.0625 0.0104 31 O1 2py -0.0152 -0.0030 0.0031 0.6306 -0.0553 0.2162 -0.5508 -0.1991 -0.0593 0.0076 32 O1 2py -0.0160 -0.0084 0.0008 -0.3638 0.0471 -0.1560 0.5206 0.2461 0.1553 -0.0217 33 O1 2py -0.0038 -0.0296 -0.0507 -0.1750 0.0275 -0.0717 0.3450 0.1934 0.1768 0.0371 34 O1 3d2- -0.0010 -0.0006 0.0003 0.0127 0.0079 -0.0029 0.0422 0.0578 0.1140 -0.0067 35 O1 3d1- 0.0013 0.0005 -0.0004 0.0107 -0.0044 -0.0079 -0.0047 -0.0025 -0.0707 0.1423 36 O23 1s 0.0076 -0.0481 -0.0972 0.1944 -0.3426 0.1301 -0.0015 1.1063 0.0488 -0.0713 37 O23 1s -0.0240 0.0859 0.1357 -0.1517 0.2575 -0.0341 -0.0072 0.2345 -0.1051 -0.1399 38 O23 2px 0.0142 0.0264 0.0625 -0.7394 -0.4723 0.0003 -0.9124 -0.0001 -0.0940 -0.0454 39 O23 2px 0.0112 0.0396 0.0640 0.3643 0.0633 0.1198 0.8521 -0.0930 -0.1057 -0.0337 40 O23 2px 0.0029 0.0312 0.0347 0.2024 -0.0220 0.0507 0.5455 0.0161 -0.0999 -0.0326 41 O23 2py -0.0047 0.0404 0.1144 0.0320 -0.9468 0.4422 0.5263 -0.4161 -0.2548 -0.0834 42 O23 2py -0.0112 0.0519 0.1128 -0.1275 0.2148 -0.1155 -0.5015 0.3513 0.0921 -0.0732 43 O23 2py -0.0061 -0.0046 -0.0433 -0.0633 0.0426 -0.0563 -0.3338 0.4441 0.1853 0.0026 44 O23 2pz -0.1357 0.1056 -0.0929 0.2691 -0.4550 -1.0635 -0.0098 -0.1357 0.0732 -0.2520 45 O23 2pz -0.1220 0.0994 -0.0676 -0.0776 0.2657 0.5682 0.0133 0.1304 -0.1324 0.0433 46 O23 2pz -0.0762 0.1068 -0.0434 -0.1906 0.2265 0.2493 0.0148 0.1866 -0.1563 0.0148 47 O23 3d2- -0.0003 -0.0033 -0.0040 0.0034 -0.0552 0.0198 -0.0437 0.1243 0.1812 0.0240 48 O23 3d1- 0.0039 -0.0058 0.0005 0.0037 -0.0122 -0.0129 0.0049 -0.0288 0.0000 0.1369 49 O23 3d0 0.0022 0.0016 0.0028 -0.0062 0.0354 -0.0423 0.0002 0.1023 -0.2130 -0.0366 50 O23 3d1+ 0.0006 -0.0037 0.0007 -0.0116 -0.0010 0.0028 -0.0108 -0.0141 0.0822 -0.0861 51 O23 3d2+ -0.0009 0.0013 0.0028 0.0119 0.0430 -0.0155 -0.0696 -0.0019 0.0264 -0.0197 52 N12 1s -0.0081 0.0176 0.0063 0.0152 0.0056 0.0235 -0.0002 0.0369 -0.0136 -0.0287 53 N12 2px 0.0291 -0.0496 -0.0216 -0.0353 -0.0138 -0.0475 0.0095 -0.0507 0.0231 0.1214 54 N12 2px 0.0307 -0.0823 -0.0422 -0.0374 -0.0457 -0.0474 -0.0156 -0.0204 0.1657 0.2197 55 N12 2py 0.0419 -0.0917 -0.0351 -0.0535 -0.0350 -0.0987 -0.0044 -0.1153 0.0943 0.2002 56 N12 2py 0.0780 -0.1723 -0.0682 -0.0366 -0.0701 -0.0852 0.0089 0.0921 0.2127 0.4607 57 N12 2pz 0.0304 -0.0770 -0.0289 -0.0327 -0.0233 -0.0637 0.0004 -0.0915 0.0899 0.1504 58 N12 2pz 0.0708 -0.1437 -0.0466 -0.0246 -0.0943 -0.1381 0.0006 0.0241 0.1333 0.4449 59 N3 2py -0.0041 -0.0028 0.0011 0.0038 -0.0053 -0.0080 0.0049 -0.0136 0.0252 -0.0052 60 N3 2py 0.0121 -0.0144 0.0021 0.0098 0.0070 0.0008 -0.0091 0.0643 -0.0368 0.0372 61 N45 1s 0.0099 -0.0084 0.0250 0.0317 -0.0118 -0.0237 0.0003 0.0308 -0.0564 0.0320 62 N45 2px -0.0278 0.0209 -0.0709 -0.0669 0.0191 0.0398 0.0094 -0.0414 0.1211 -0.0926 63 N45 2px -0.0281 0.0167 -0.0875 -0.0122 0.0111 0.0782 0.0097 -0.0200 0.0980 -0.0172 64 N45 2py -0.0468 0.0395 -0.1231 -0.1157 0.0420 0.0990 -0.0071 -0.0881 0.2247 -0.1455 65 N45 2py -0.0725 0.0597 -0.1860 -0.0837 0.0179 0.0641 -0.0098 0.1053 0.1253 -0.1535 66 N45 2pz 0.0352 -0.0319 0.0998 0.0731 -0.0273 -0.0706 0.0010 0.0745 -0.1795 0.1075 67 N45 2pz 0.0647 -0.0576 0.1441 0.1973 -0.0471 -0.1148 0.0152 -0.0578 -0.1357 0.2216 68 N6 2py 0.0008 0.0015 0.0001 0.0006 0.0042 0.0147 0.0056 -0.0086 0.0079 0.0074 69 N6 2py -0.0112 0.0146 -0.0157 -0.0310 -0.0010 -0.0376 -0.0018 0.0697 -0.0195 -0.0638 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0047 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0403 0.0032 -0.0428 -0.0311 -0.0003 0.0135 -0.0004 -0.0030 0.0002 -0.0315 2 FE1 2py 0.3787 0.0279 -0.4154 -0.3104 -0.0011 0.1340 -0.0036 -0.0225 0.0024 -0.3441 3 FE1 2py -0.3277 -0.0321 0.4018 0.3505 -0.0004 -0.1590 0.0055 0.0429 -0.0019 0.4207 4 FE1 2py -0.4812 -0.1594 0.4805 -0.2603 -0.5592 -0.2125 0.0116 0.1702 0.0115 -0.4506 5 FE1 2py -0.1830 -0.1476 0.1168 -0.0616 0.2883 0.0559 -0.0034 -0.0331 -0.0012 -0.0136 6 FE1 3d2- 0.0527 -0.3038 0.0474 0.0505 -0.0278 0.0294 -0.0009 0.0044 0.0002 -0.1777 7 FE1 3d2- -0.0233 0.6482 -0.0675 -0.0783 -0.0363 -0.0394 -0.0002 -0.0410 -0.0025 0.4270 8 FE1 3d2- 0.0336 0.0666 -0.0865 0.0750 0.0006 0.0339 -0.0054 -0.0361 -0.0009 -0.3028 9 FE1 3d1- -0.1989 0.0195 -0.1706 -0.0416 -0.0500 -0.0346 0.0027 0.0303 0.0012 0.1011 10 FE1 3d1- 0.4502 0.0772 0.3447 0.1458 -0.0509 0.1295 -0.0104 -0.1240 -0.0060 -0.2257 11 FE1 3d1- 0.0531 -0.0159 -0.0344 0.2143 0.1382 0.0580 0.0077 0.1083 0.0038 0.3749 12 FE1 4f3- -0.0001 0.0000 0.0005 -0.0003 0.0010 0.0006 0.0171 0.0014 -0.0627 0.0000 13 FE1 4f2- -0.0026 0.0115 0.0054 0.0310 -0.0134 0.0111 -0.0021 -0.0308 -0.0019 0.0660 14 FE1 4f1- 0.0211 -0.0011 0.0271 0.0617 0.0033 0.0362 -0.0044 -0.0534 -0.0029 -0.0731 15 FE2 2py -0.0137 -0.0467 0.0200 -0.0240 -0.0114 -0.0144 -0.0005 -0.0109 -0.0005 0.0119 16 FE2 2py -0.1259 -0.4346 0.1860 -0.2329 -0.1109 -0.1483 -0.0047 -0.1045 -0.0051 0.1293 17 FE2 2py 0.1050 0.3770 -0.1858 0.2601 0.1168 0.1709 0.0060 0.1322 0.0064 -0.1526 18 FE2 2py 0.2694 0.6075 -0.2414 -0.1931 0.1724 0.4705 0.0196 0.3374 0.0134 0.3478 19 FE2 2py 0.2177 0.1202 -0.1267 -0.0055 0.0004 -0.3458 -0.0042 -0.1384 -0.0044 -0.0877 20 FE2 3d2- -0.0040 -0.2027 -0.2961 0.0614 -0.0469 -0.0299 0.0005 -0.0119 -0.0006 0.0989 21 FE2 3d2- -0.0820 0.4326 0.6215 -0.1123 0.0772 0.1848 -0.0033 0.0206 0.0007 -0.2298 22 FE2 3d2- 0.0341 -0.0419 0.1616 0.0270 0.0078 -0.0175 -0.0028 -0.0586 -0.0034 0.1869 23 FE2 3d1- -0.3501 0.1545 -0.1488 0.0425 -0.0528 0.0515 -0.0013 -0.0175 -0.0007 0.0533 24 FE2 3d1- 0.7677 -0.3551 0.2212 -0.1212 0.1599 -0.3073 0.0076 0.0618 0.0037 -0.1214 25 FE2 3d1- 0.0555 0.1298 0.1007 -0.2193 0.0958 0.1680 -0.0006 -0.0318 -0.0020 0.2909 26 FE2 4f3- -0.0004 -0.0001 0.0003 -0.0004 0.0000 -0.0001 -0.0499 0.0043 -0.0202 0.0008 27 FE2 4f2- -0.0064 -0.0100 0.0001 -0.0303 0.0007 -0.0312 0.0025 0.0245 0.0018 0.0287 28 FE2 4f1- 0.0019 0.0163 -0.0101 0.0385 -0.0100 0.0158 -0.0025 -0.0298 -0.0016 -0.0069 29 H23 1s -0.0731 -0.1614 -0.0900 -0.3855 0.0213 -0.0769 0.0024 0.0358 0.0003 0.0536 30 H23 1s -0.0502 -0.1183 -0.0346 -0.2346 -0.0520 0.0083 0.0069 0.0892 0.0029 0.0464 31 O1 2py 0.0007 0.1637 0.1094 -0.0613 0.0051 0.0302 0.0254 -0.0628 0.0728 0.0181 32 O1 2py 0.0076 -0.2949 -0.1943 0.1711 -0.0075 -0.0485 -0.0468 0.1076 -0.1293 -0.0375 33 O1 2py -0.0117 -0.1680 -0.1178 0.0949 -0.1107 0.1107 0.0696 -0.0256 0.1582 0.1043 34 O1 3d2- -0.0058 -0.1832 -0.1627 0.2502 -0.0892 0.1276 0.2161 -0.3128 0.4971 0.2031 35 O1 3d1- -0.1514 -0.0050 -0.1798 0.0208 0.0280 0.1297 0.5201 0.0033 -0.2357 -0.6612 36 O23 1s -0.0644 0.0594 0.0698 0.4883 0.4736 -0.5183 0.0510 0.5898 0.0326 -0.0957 37 O23 1s -0.0720 -0.0520 0.0805 0.1511 0.4361 -0.6011 0.0662 0.7682 0.0436 -0.1854 38 O23 2px 0.0250 -0.1748 -0.0876 0.1911 -0.0562 0.0392 0.0471 -0.0498 0.1291 -0.0304 39 O23 2px -0.0351 0.0946 0.0846 -0.5527 0.1123 -0.1732 -0.0794 0.1567 -0.2255 0.0673 40 O23 2px -0.0203 0.0700 0.0748 -0.1149 -0.0071 0.0177 0.1281 0.0565 0.2805 -0.0254 41 O23 2py 0.0477 0.0532 0.0725 0.1877 -0.0845 0.1336 -0.0440 -0.1779 -0.0873 -0.0144 42 O23 2py -0.0480 -0.4665 -0.2487 -0.5837 0.1763 -0.3997 0.0884 0.4282 0.1593 0.0382 43 O23 2py -0.0674 -0.1951 -0.1111 -0.0119 -0.2325 0.2112 -0.0679 0.1135 -0.1604 0.1608 44 O23 2pz 0.0719 0.2442 -0.3287 -0.0257 -0.0417 -0.0374 0.0038 0.0237 0.0006 0.0962 45 O23 2pz -0.5213 -0.4350 0.5682 0.0262 -0.0184 0.0711 -0.0077 -0.0269 0.0003 -0.3415 46 O23 2pz -0.7287 -0.6575 0.8289 -0.0548 -0.0686 -0.0830 0.0009 -0.0037 -0.0001 0.2340 47 O23 3d2- -0.0744 -0.1419 -0.1366 -0.6174 -0.0844 0.1383 -0.2745 -0.5297 -0.5403 0.1551 48 O23 3d1- 0.3494 0.2004 -0.4521 -0.0007 0.2343 0.2437 -0.5198 0.0736 0.2377 -0.2128 49 O23 3d0 0.0725 0.1834 0.1807 0.2663 -0.0523 0.2972 -0.0706 -0.9955 -0.0518 -0.1704 50 O23 3d1+ 0.3760 0.1214 -0.0502 -0.0283 0.1023 0.0093 0.9013 -0.0408 -0.4158 0.6340 51 O23 3d2+ 0.0341 -0.1320 -0.1119 0.6446 -0.0526 0.0465 -0.4032 0.0874 -0.8893 0.1396 52 N12 1s 0.0604 0.0288 -0.0098 -0.0066 -0.2425 -0.0187 0.0018 0.0234 0.0009 -0.0088 53 N12 2px -0.1063 -0.0083 0.0319 0.0003 0.3802 0.0263 -0.0029 -0.0530 -0.0032 0.0387 54 N12 2px 0.1210 0.1469 0.0969 0.0066 -0.6604 -0.0519 0.0608 0.1510 -0.0678 0.0580 55 N12 2py -0.1620 -0.0470 0.0765 0.0053 0.6694 0.0510 -0.0071 -0.0946 -0.0035 0.0176 56 N12 2py 0.2320 0.2628 0.1777 0.0312 -1.1901 -0.0815 -0.0170 0.1642 0.0502 -0.0969 57 N12 2pz -0.1206 -0.0491 0.0798 0.0169 0.5479 0.0478 -0.0056 -0.0758 -0.0031 0.0038 58 N12 2pz 0.1632 0.2222 0.1342 -0.0291 -0.9981 -0.0745 0.0048 0.0797 0.0047 -0.2541 59 N3 2py 0.0104 -0.0148 0.0088 0.0005 0.0045 0.0024 0.0004 -0.0015 -0.0004 -0.0227 60 N3 2py 0.0095 0.0062 0.0046 0.0061 -0.0251 0.0035 0.0244 -0.0486 -0.0447 -0.0988 61 N45 1s -0.0004 -0.0687 0.0370 -0.0244 -0.0052 0.2319 0.0021 0.0778 0.0025 0.0399 62 N45 2px -0.0179 0.1678 -0.0308 0.0254 0.0137 -0.3317 -0.0051 -0.1271 -0.0042 -0.0699 63 N45 2px -0.1601 0.0706 0.0370 -0.0186 -0.0398 0.6672 -0.0713 0.3211 -0.0017 0.0476 64 N45 2py -0.0683 0.2808 -0.0988 0.0533 0.0177 -0.5798 -0.0072 -0.2244 -0.0077 -0.1014 65 N45 2py -0.2521 0.1271 0.1596 -0.0493 -0.0461 1.2831 0.0623 0.4741 0.0238 0.2287 66 N45 2pz 0.0634 -0.2334 0.1041 -0.0544 -0.0082 0.4878 0.0064 0.1889 0.0063 0.0803 67 N45 2pz 0.1808 -0.1649 -0.1605 0.1018 -0.0062 -0.9733 -0.0085 -0.3113 -0.0098 -0.3050 68 N6 2py -0.0183 -0.0043 -0.0234 0.0046 -0.0033 -0.0070 -0.0005 -0.0038 0.0000 0.0090 69 N6 2py 0.0139 0.0092 0.0433 -0.0079 0.0106 0.0424 -0.0504 -0.0379 -0.0099 0.0699 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0106 -0.0548 -0.0460 -0.0173 -0.0011 0.0054 -0.0012 -0.0013 0.0246 0.0135 2 FE1 2py 0.1139 -0.6244 -0.5604 -0.2069 -0.0059 0.0659 -0.0144 -0.0151 0.3010 0.1981 3 FE1 2py -0.1473 0.7738 0.7180 0.2828 0.0182 -0.0912 0.0200 0.0205 -0.4186 -0.3779 4 FE1 2py 0.0470 -0.1062 -0.5166 -0.1181 -0.3008 0.2002 -0.0447 -0.0149 0.4912 1.5824 5 FE1 2py 0.0852 -0.0298 -0.0789 0.0200 -0.0514 0.0091 -0.0057 0.0038 -0.0062 0.0733 6 FE1 3d2- 0.1191 0.1101 0.0538 -0.0048 0.0046 -0.0009 0.0006 0.0034 -0.0547 0.1219 7 FE1 3d2- -0.2949 -0.3595 -0.1635 -0.0206 0.0124 -0.0096 0.0007 -0.0095 0.1512 -0.4985 8 FE1 3d2- 0.1476 0.1649 0.0517 0.0466 0.0919 -0.0402 0.0127 0.0040 -0.1488 0.1220 9 FE1 3d1- -0.0628 0.0466 0.0479 0.0202 -0.0107 0.0108 -0.0025 -0.0004 0.0175 0.1978 10 FE1 3d1- 0.1525 -0.2420 -0.1538 -0.1003 0.0641 -0.0452 0.0103 -0.0001 -0.0413 -0.8002 11 FE1 3d1- -0.0732 -0.1705 0.0588 0.0259 0.1181 -0.0248 0.0029 0.0015 -0.0166 0.4955 12 FE1 4f3- 0.0005 -0.0106 0.0070 0.0072 0.0073 0.0087 0.0674 0.9932 0.0488 -0.0001 13 FE1 4f2- -0.0837 -0.2197 -0.2021 -0.0845 0.3470 -0.1799 0.0422 0.0368 -0.8343 0.1133 14 FE1 4f1- 0.0827 -0.6393 0.6001 0.4291 -0.0599 0.0319 -0.0079 -0.0116 -0.0382 0.0388 15 FE2 2py 0.0224 -0.0189 0.0328 -0.0614 0.0366 -0.0151 0.0033 -0.0012 0.0167 -0.0132 16 FE2 2py 0.2454 -0.2074 0.3828 -0.7225 0.4342 -0.1789 0.0391 -0.0143 0.2058 -0.1946 17 FE2 2py -0.3038 0.2600 -0.4689 0.8877 -0.5759 0.2363 -0.0514 0.0187 -0.2650 0.3439 18 FE2 2py 0.2694 0.0012 0.3228 -0.2300 0.6359 -0.2361 0.0513 -0.0111 0.0783 -1.0917 19 FE2 2py 0.0672 0.0108 0.0791 -0.0194 0.0232 -0.0068 0.0038 -0.0026 -0.0241 -0.0695 20 FE2 3d2- 0.2440 0.0102 -0.0675 0.0775 -0.0399 0.0534 -0.0106 0.0032 -0.0467 -0.0678 21 FE2 3d2- -0.5799 -0.0670 0.1825 -0.2585 0.1111 -0.1463 0.0298 -0.0103 0.1423 0.2340 22 FE2 3d2- 0.2892 0.0314 -0.1047 0.0463 -0.1141 0.1309 -0.0313 0.0103 -0.0170 0.3463 23 FE2 3d1- 0.1388 -0.0333 0.0329 -0.0732 0.0082 0.0143 -0.0025 -0.0005 0.0085 0.1103 24 FE2 3d1- -0.3246 0.1486 -0.1036 0.2929 -0.0329 -0.0244 0.0038 0.0034 -0.0576 -0.4074 25 FE2 3d1- 0.2759 -0.0373 0.0341 0.0613 0.1397 -0.0006 -0.0030 0.0050 -0.0517 0.1170 26 FE2 4f3- 0.0016 -0.0007 -0.0003 -0.0018 0.0041 -0.1982 -0.9756 0.0676 -0.0016 -0.0003 27 FE2 4f2- 0.1267 0.0686 -0.1310 0.4203 0.3833 -0.7133 0.1440 -0.0216 0.2805 0.0667 28 FE2 4f1- 0.0415 -0.0760 0.0270 -0.2546 -0.7215 -0.5968 0.1196 0.0095 -0.1253 -0.0363 29 H23 1s -0.1369 0.0595 0.0569 0.0987 -0.0464 -0.0001 -0.0005 0.0030 -0.0581 0.0731 30 H23 1s -0.0688 0.1583 -0.1426 -0.0228 0.1470 0.0550 -0.0102 -0.0046 0.1764 -0.3655 31 O1 2py -0.0947 -0.0280 -0.0127 -0.0361 0.0357 -0.0179 -0.0052 0.0073 0.0595 0.0212 32 O1 2py 0.1893 0.0502 0.0394 0.0793 -0.0842 0.0308 0.0054 -0.0052 -0.1398 -0.0691 33 O1 2py -0.2790 -0.0568 0.0374 -0.0139 -0.0109 -0.0131 0.0248 -0.0354 -0.0187 -0.1613 34 O1 3d2- -0.5413 -0.0502 -0.0112 -0.0058 0.0434 -0.0649 -0.0116 0.0246 0.1780 0.0261 35 O1 3d1- -0.1878 0.1184 0.1357 -0.0383 0.1085 -0.0915 -0.0078 -0.0225 -0.0577 -0.1473 36 O23 1s 0.3388 0.5971 0.0648 0.4896 -0.1763 0.0859 -0.0195 0.0138 -0.1876 0.3953 37 O23 1s 0.5618 0.7855 0.0649 0.5777 -0.1791 0.0917 -0.0228 0.0097 -0.0806 0.6972 38 O23 2px 0.0989 -0.0634 0.0019 -0.0533 -0.0092 -0.0011 -0.0138 0.0186 -0.0256 0.0198 39 O23 2px -0.2207 0.2728 -0.0167 0.1864 0.0272 0.0251 0.0115 -0.0224 0.0805 0.1010 40 O23 2px 0.1524 0.1635 -0.0380 0.0922 -0.0116 0.0571 0.0259 -0.0514 -0.0454 0.2693 41 O23 2py -0.0168 -0.1643 -0.0189 -0.1684 0.0615 -0.0292 0.0145 -0.0148 0.0729 0.0690 42 O23 2py -0.0040 0.5706 0.0420 0.4899 -0.1331 0.0958 -0.0311 0.0234 -0.1385 0.0536 43 O23 2py -0.3031 0.1716 0.0306 0.1164 -0.0222 0.0408 -0.0275 0.0432 -0.1068 0.1066 44 O23 2pz 0.0484 -0.0690 -0.0647 0.1123 0.0528 -0.0001 -0.0005 0.0020 -0.0444 -0.3019 45 O23 2pz -0.1179 0.2146 0.1506 -0.2909 -0.2452 0.0735 -0.0141 -0.0062 0.1773 1.3880 46 O23 2pz 0.0457 -0.2025 -0.4014 0.1233 -0.2325 0.1344 -0.0410 0.0137 0.0905 1.3133 47 O23 3d2- -0.3585 0.2259 0.1097 0.2948 -0.1421 -0.0053 0.0232 -0.0285 -0.1081 0.1405 48 O23 3d1- -0.0481 0.4192 0.6579 -0.3520 0.2150 -0.1450 0.0559 0.0279 -0.0450 0.6596 49 O23 3d0 0.5398 0.2376 -0.1071 0.0616 0.0485 0.0733 -0.0139 0.0021 -0.0041 0.0178 50 O23 3d1+ 0.1903 0.1043 0.2211 -0.1601 -0.0030 0.0053 -0.0455 -0.0453 0.0356 0.5536 51 O23 3d2+ -0.4174 -0.1895 -0.0821 -0.1756 0.1299 -0.0554 0.0498 -0.0726 0.2638 -0.0496 52 N12 1s -0.0011 0.0442 0.0383 0.0127 -0.0052 -0.0026 0.0005 0.0010 -0.0193 -0.0198 53 N12 2px -0.0217 -0.0997 -0.0833 -0.0264 0.0036 0.0036 0.0003 -0.0001 0.0456 0.0538 54 N12 2px -0.0561 -0.0367 -0.0229 -0.0276 -0.0143 0.0203 -0.0032 0.0368 0.0715 0.0757 55 N12 2py 0.0008 -0.1770 -0.1591 -0.0567 0.0016 0.0122 -0.0034 -0.0065 0.0936 0.1598 56 N12 2py 0.0015 0.0396 -0.0158 0.0129 -0.0292 0.0209 -0.0059 -0.0188 0.0124 -0.1179 57 N12 2pz 0.0106 -0.1386 -0.1100 -0.0412 0.0067 0.0033 -0.0009 -0.0035 0.0578 0.1020 58 N12 2pz 0.0252 0.0536 -0.0010 0.0028 -0.0441 0.0134 -0.0012 -0.0035 0.0438 0.0064 59 N3 2py 0.0174 -0.0011 -0.0057 -0.0050 -0.0023 0.0032 0.0000 0.0012 0.0074 0.0182 60 N3 2py 0.0483 0.0532 0.0159 0.0297 -0.0011 -0.0070 0.0038 0.0236 -0.0508 -0.1412 61 N45 1s 0.0171 0.0065 -0.0164 0.0348 -0.0147 0.0046 -0.0012 0.0004 -0.0116 -0.0118 62 N45 2px -0.0644 -0.0225 0.0477 -0.0805 0.0414 -0.0194 0.0018 -0.0029 0.0298 0.0047 63 N45 2px -0.0615 -0.0063 0.0324 -0.0450 0.0759 -0.0491 -0.0206 -0.0025 0.0310 -0.1724 64 N45 2py -0.0425 -0.0413 0.0843 -0.1498 0.0883 -0.0357 0.0091 -0.0025 0.0526 -0.0307 65 N45 2py 0.1122 0.0189 0.0296 -0.0146 0.0664 -0.0219 0.0258 -0.0036 0.0055 -0.0371 66 N45 2pz 0.0182 0.0383 -0.0611 0.1176 -0.0512 0.0223 -0.0047 0.0024 -0.0391 0.0066 67 N45 2pz -0.1920 0.0297 -0.0322 0.0411 -0.0961 0.0402 -0.0057 -0.0002 -0.0232 0.1306 68 N6 2py 0.0344 -0.0015 0.0012 -0.0059 0.0089 -0.0021 -0.0008 -0.0008 0.0007 -0.0211 69 N6 2py 0.1079 0.0140 -0.0101 0.0278 -0.0298 0.0196 -0.0245 0.0048 -0.0234 0.1251 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0012 -0.0045 0.0029 0.0032 -0.0004 -0.0011 0.0017 0.0021 0.0016 0.0010 2 FE1 2py -0.0060 -0.0596 0.0418 0.0370 0.0314 -0.0435 0.0518 0.0629 0.0480 -0.0202 3 FE1 2py 0.0108 0.0971 -0.1417 -0.0510 -0.0464 0.0876 -0.1025 -0.1298 -0.0988 0.0241 4 FE1 2py -0.1936 0.4468 1.7974 -0.1830 -0.0092 -0.5018 0.0160 0.1944 0.1023 0.1726 5 FE1 2py 0.0348 -0.0791 -0.1022 0.0527 0.0566 -0.1391 -0.0405 -0.0290 -0.0316 -0.0673 6 FE1 3d2- -0.0466 -0.0096 -0.0083 -0.0420 -0.0198 -0.0854 -0.0183 -0.0179 -0.0191 -0.0194 7 FE1 3d2- 0.2286 -0.0558 -0.0901 0.2336 0.0731 0.3503 0.1143 0.1093 0.1119 0.0554 8 FE1 3d2- -0.6992 -0.1569 -0.6314 -0.4385 -0.2499 -1.0587 -0.2773 -0.3076 -0.3056 0.0120 9 FE1 3d1- -0.0990 0.0526 0.0682 -0.0463 0.0071 0.0592 -0.0101 -0.0153 -0.0113 0.0246 10 FE1 3d1- 0.4289 -0.3709 -0.4252 0.3001 -0.0110 -0.2106 0.1168 0.1376 0.1129 -0.1130 11 FE1 3d1- -0.4949 0.0659 -0.9956 -0.1294 0.0566 1.2906 -0.1409 -0.4037 -0.2597 -0.2435 12 FE1 4f3- 0.0002 -0.0012 -0.0006 -0.0001 0.0018 0.0016 -0.0175 -0.0035 0.0193 -0.0023 13 FE1 4f2- -0.0159 0.0611 0.1285 -0.0302 0.0350 0.0059 -0.0004 0.0082 0.0030 -0.0021 14 FE1 4f1- -0.0177 0.0765 0.0687 -0.0617 -0.0145 -0.0393 -0.0068 0.0015 -0.0004 0.0065 15 FE2 2py -0.0094 -0.0029 -0.0056 -0.0006 0.0000 0.0013 0.0017 0.0013 0.0014 0.0032 16 FE2 2py -0.1774 -0.0492 -0.0563 -0.0274 0.0270 0.0768 0.0418 0.0297 0.0227 -0.0882 17 FE2 2py 0.3271 0.0521 0.1388 0.0918 -0.0502 -0.1492 -0.0878 -0.0620 -0.0500 0.1560 18 FE2 2py -1.3841 0.7012 -0.9117 -0.9862 0.3125 0.5555 0.0820 -0.1021 -0.0685 -0.4533 19 FE2 2py 0.0397 -0.1783 0.0457 0.0533 0.0936 0.1553 -0.0619 -0.1134 -0.1345 -0.3856 20 FE2 3d2- -0.1033 -0.0126 0.0305 -0.0244 -0.0970 0.0603 -0.0133 -0.0261 -0.0186 -0.0089 21 FE2 3d2- 0.4450 -0.0518 -0.1140 0.1749 0.3656 -0.2327 0.0780 0.1303 0.0980 -0.0059 22 FE2 3d2- -0.3863 -0.2725 0.5410 -0.2258 -1.2824 0.6971 -0.2467 -0.3343 -0.2457 0.4249 23 FE2 3d1- 0.2268 -0.0588 -0.0221 0.0161 -0.0344 0.0501 0.0153 0.0068 0.0088 -0.0308 24 FE2 3d1- -0.8957 0.3888 0.0950 -0.1849 0.1293 -0.1990 -0.1148 -0.0944 -0.0918 0.1248 25 FE2 3d1- 0.4471 0.2666 -0.9888 -0.8759 -0.4874 1.2651 0.3190 0.1184 0.1789 0.1303 26 FE2 4f3- 0.0004 0.0001 0.0011 0.0001 0.0003 -0.0001 0.0083 0.0077 -0.0163 -0.0015 27 FE2 4f2- 0.0823 -0.0814 0.0344 0.0629 -0.0473 -0.0094 -0.0092 -0.0070 -0.0057 -0.0008 28 FE2 4f1- -0.0516 0.0840 -0.0063 -0.0728 -0.0115 0.0207 -0.0017 -0.0075 -0.0040 0.0001 29 H23 1s 0.0246 1.3852 -0.1983 1.1192 -0.3847 -0.0656 -0.3334 -0.3384 -0.2789 -0.0835 30 H23 1s 0.7842 1.0925 1.0394 -2.6284 0.5165 -0.1513 -0.6292 -0.7165 -0.6243 0.5513 31 O1 2py -0.0685 0.0509 -0.0040 -0.1033 -0.2753 -0.0364 0.1134 -0.0485 0.1181 0.2328 32 O1 2py 0.2049 -0.1803 -0.0369 0.3525 0.7060 0.0984 -0.2835 0.0919 -0.3036 -0.6826 33 O1 2py 0.4091 0.1332 -0.0780 0.3062 -0.0521 0.0262 0.4185 -0.1841 0.5403 0.7396 34 O1 3d2- -0.1077 0.0835 0.0672 -0.0977 0.0545 0.0268 0.0204 0.0786 0.0144 0.0057 35 O1 3d1- -0.0478 0.0080 -0.0470 -0.0215 -0.0347 0.1038 -0.0213 -0.0149 0.0341 0.0048 36 O23 1s -1.2667 0.3523 0.3478 -0.2683 0.0144 0.1715 0.6313 0.7140 0.5968 0.0760 37 O23 1s -2.0229 0.7093 0.6601 -0.3087 0.0652 0.3814 1.4487 1.6537 1.3849 0.0912 38 O23 2px 0.0651 -0.3422 -0.1199 0.3751 0.2205 0.0272 0.1963 -0.1012 0.1519 -0.2749 39 O23 2px -0.4437 1.3874 0.5209 -1.1698 -0.6396 -0.1172 -0.5897 0.1132 -0.4744 0.8591 40 O23 2px -0.5279 0.1328 0.2428 -0.4809 -0.1482 -0.1854 0.0973 -1.1694 0.0502 -0.5163 41 O23 2py -0.0372 -0.4819 -0.2782 0.4206 -0.2375 0.0269 0.1618 0.3477 0.1615 0.0421 42 O23 2py -0.3318 2.0260 0.9780 -1.2691 0.4692 -0.1181 -0.6348 -1.0911 -0.6137 -0.0191 43 O23 2py -0.1350 0.5204 0.0035 -0.3051 -0.6960 -0.1598 -0.4630 0.1579 -0.4466 0.9685 44 O23 2pz -0.2078 0.1483 -0.5412 -0.1429 0.0677 0.0359 0.0589 0.0173 0.0302 0.0419 45 O23 2pz 0.7387 -0.3878 1.8761 0.4459 -0.1848 -0.2453 -0.1773 -0.0203 -0.0773 -0.0638 46 O23 2pz 0.2970 0.3548 -0.6441 -0.2445 -0.5876 1.0046 0.2286 0.1462 0.2636 0.8390 47 O23 3d2- -0.4930 -0.5855 0.1236 -0.3438 0.2048 0.0488 0.1250 0.0735 0.1003 -0.0397 48 O23 3d1- 0.2219 0.0293 0.0576 -0.0377 0.0052 -0.0312 0.0313 0.0164 -0.0261 0.0436 49 O23 3d0 -0.1134 0.6117 0.0668 0.1219 0.0471 -0.0039 -0.1040 -0.1090 -0.0955 -0.1186 50 O23 3d1+ 0.1814 0.0018 0.0811 0.0024 0.0466 -0.1317 -0.0545 -0.0032 0.0632 0.0154 51 O23 3d2+ 0.1623 0.4315 0.0181 0.0874 -0.0398 -0.0013 0.0164 -0.0615 0.0276 0.0135 52 N12 1s 0.0345 0.0028 -0.0003 0.0225 0.0190 0.0173 0.0107 0.0017 -0.0002 -0.0006 53 N12 2px -0.0650 -0.0191 -0.1683 -0.0866 -0.1501 -0.4551 0.4879 -0.3351 -0.3700 -0.2194 54 N12 2px 0.1355 0.0995 0.2592 0.0813 0.0322 0.1354 0.5380 -0.0884 -0.2407 -0.2809 55 N12 2py -0.1079 0.0296 0.1156 -0.0533 -0.0945 -0.1432 -0.2456 0.3125 0.3083 -0.1893 56 N12 2py 0.1929 0.0644 0.3917 0.1012 -0.0760 -0.0519 -0.0555 0.4227 0.4492 -0.1155 57 N12 2pz -0.0934 -0.0908 -0.2633 0.0510 0.1733 0.4873 -0.1276 -0.2891 -0.2338 0.3608 58 N12 2pz 0.1561 -0.0047 0.2602 0.0744 0.1544 -0.1211 0.0154 0.0463 0.0186 0.4577 59 N3 2py 0.0122 0.0508 0.2708 0.0706 0.0794 0.1887 0.4694 0.0265 -0.0138 0.1554 60 N3 2py -0.0103 -0.0229 0.0494 0.0043 -0.0774 -0.2390 0.3541 0.0549 -0.0499 0.2513 61 N45 1s 0.0286 0.0042 -0.0070 0.0224 0.0280 -0.0097 -0.0024 -0.0017 0.0040 0.0126 62 N45 2px -0.0320 -0.0684 0.1219 -0.0021 -0.2888 0.1740 -0.0788 -0.5639 0.4045 -0.3256 63 N45 2px -0.0399 0.1278 -0.1298 0.0490 0.3596 -0.2007 0.0016 -0.2867 0.4416 -0.4385 64 N45 2py -0.1271 0.0414 -0.0657 -0.0990 -0.0872 0.1233 0.1259 0.3468 -0.1908 -0.2197 65 N45 2py 0.1120 0.1786 -0.3709 -0.2088 0.1625 0.0987 0.2822 0.4197 -0.0082 -0.1953 66 N45 2pz 0.0684 0.1601 -0.2116 -0.2372 -0.1531 0.3191 0.2136 0.1431 0.1658 -0.4573 67 N45 2pz 0.0082 -0.0917 0.2266 0.1703 0.0345 -0.2450 -0.0164 -0.0217 -0.0455 -0.5878 68 N6 2py -0.0392 0.0761 -0.1278 -0.0382 0.2278 -0.1296 0.1076 -0.0763 0.4323 0.1935 69 N6 2py 0.0818 -0.0309 -0.0687 -0.1368 -0.2195 0.1852 0.0456 -0.1020 0.3226 0.3089 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0054 -0.0025 0.0085 -0.0055 -0.0049 0.0054 0.0175 -0.0272 -0.0182 2 FE1 2py -0.0121 -0.1298 0.0324 -0.1995 0.0579 0.0271 0.0001 -0.0075 0.0026 0.0103 3 FE1 2py 0.0205 0.2487 -0.0601 0.4653 -0.1313 -0.0655 0.0064 0.0292 -0.0316 -0.0491 4 FE1 2py -0.1025 -0.9617 0.7345 -2.2739 0.9271 0.0925 0.0486 -0.2347 0.0270 0.4853 5 FE1 2py -0.0882 -0.6728 0.1444 -0.5070 0.4854 -0.4218 -0.2311 0.1276 0.5068 -0.2980 6 FE1 3d2- 0.0085 0.0280 -0.0097 -0.0336 -0.0414 -0.0654 -0.0015 -0.0083 0.0167 -0.0018 7 FE1 3d2- -0.0471 -0.1688 0.0301 0.2008 0.2276 0.3887 0.0121 0.0360 -0.0997 0.0086 8 FE1 3d2- 0.1220 0.4538 0.1177 -0.0822 -1.9048 -2.4925 -0.0045 0.1324 0.1405 -0.1875 9 FE1 3d1- 0.0028 0.0261 -0.0040 0.0115 0.0227 0.0412 -0.0081 0.0039 0.0207 -0.0075 10 FE1 3d1- -0.0208 -0.1670 0.0124 -0.0134 -0.1662 -0.1868 0.0457 -0.0141 -0.1305 0.0290 11 FE1 3d1- -0.0179 0.1679 -0.6502 2.1515 1.1877 1.0231 -0.0539 -0.2278 0.3374 -0.3487 12 FE1 4f3- -0.0261 0.0054 -0.0018 -0.0022 -0.0018 -0.0010 -0.0206 -0.0047 -0.0049 0.0017 13 FE1 4f2- 0.0077 0.0102 -0.0127 -0.0714 0.0153 0.0104 -0.0034 0.0115 -0.0015 0.0054 14 FE1 4f1- -0.0009 -0.0095 0.0041 -0.0460 -0.0043 0.0041 0.0058 -0.0183 -0.0043 0.0109 15 FE2 2py -0.0010 -0.0055 0.0100 -0.0019 0.0095 -0.0031 0.0011 0.0241 -0.0249 -0.0015 16 FE2 2py 0.0310 0.0823 -0.2077 0.0315 -0.0790 0.0025 0.0000 -0.0092 0.0024 -0.0097 17 FE2 2py -0.0602 -0.1465 0.4566 -0.0638 0.1827 -0.0009 0.0034 0.0414 -0.0306 0.0311 18 FE2 2py 0.2528 0.6981 -1.9490 0.8108 -0.9687 -0.2800 0.0375 -0.3117 0.0715 -0.3475 19 FE2 2py 0.1783 0.5319 -0.5671 0.0967 -0.2723 -0.5259 0.0033 0.3083 0.0037 0.3430 20 FE2 3d2- -0.0007 -0.0326 -0.0216 -0.0106 0.0616 -0.0534 -0.0010 -0.0045 0.0119 0.0122 21 FE2 3d2- 0.0068 0.1603 0.1124 0.0331 -0.3317 0.3084 0.0071 0.0148 -0.0702 -0.0683 22 FE2 3d2- -0.0031 -0.3060 -0.1684 -0.0313 2.4388 -1.4944 -0.0542 0.3666 0.0712 0.2617 23 FE2 3d1- 0.0076 0.0159 -0.0287 0.0017 0.0310 -0.0174 0.0025 -0.0055 -0.0102 -0.0168 24 FE2 3d1- -0.0436 -0.1144 0.1413 0.0148 -0.1834 0.0504 -0.0141 0.0136 0.0766 0.0912 25 FE2 3d1- 0.1783 0.1102 -2.0885 0.6870 1.1074 -0.5569 -0.0623 0.3371 -0.2013 -0.5895 26 FE2 4f3- -0.0220 0.0043 -0.0009 -0.0005 -0.0010 -0.0004 0.0174 0.0041 0.0062 -0.0014 27 FE2 4f2- -0.0013 0.0203 0.0492 0.0064 0.0148 0.0051 0.0040 -0.0124 -0.0004 0.0082 28 FE2 4f1- 0.0012 -0.0037 -0.0307 0.0048 -0.0063 0.0041 0.0028 -0.0160 0.0007 -0.0059 29 H23 1s 0.0125 0.1890 0.0494 0.0965 0.1134 -0.6689 -0.2168 0.2663 0.5429 0.0768 30 H23 1s -0.0622 -0.2733 0.5698 0.3480 -0.0626 0.8189 0.9897 -1.2083 -2.2737 -0.2411 31 O1 2py -0.2074 0.0708 -0.0423 -0.0496 -0.0558 0.0303 -0.0082 0.0324 0.0100 -0.0041 32 O1 2py 0.5456 -0.1925 0.2070 0.2558 0.1716 0.0565 0.0429 -0.1792 -0.0202 0.0249 33 O1 2py -1.5158 0.3945 0.4799 0.5494 -0.4538 2.2186 0.0243 -0.0392 -0.2583 -0.0841 34 O1 3d2- 0.1182 -0.0403 -0.1302 -0.1486 0.0122 -0.0930 -0.0107 0.0291 0.0029 -0.0019 35 O1 3d1- 0.0018 -0.0106 -0.0789 0.0677 0.1246 0.0121 -0.0478 -0.0013 -0.0176 0.0065 36 O23 1s 0.0988 -0.1012 -1.1130 -1.2154 -0.2309 0.5729 -0.0602 0.0359 0.0082 -0.0293 37 O23 1s 0.2365 -0.2325 -2.6640 -2.9657 -0.4921 1.2115 -0.2912 0.2951 0.2947 -0.0543 38 O23 2px -0.3241 0.0087 -0.0235 0.0179 0.0405 0.0188 0.0246 -0.0428 -0.0300 -0.0034 39 O23 2px 0.8962 -0.0145 -0.0639 -0.2710 -0.1171 -0.2896 -0.0683 0.1647 0.0465 0.0060 40 O23 2px -2.1893 0.1940 -0.3298 -0.2796 0.4010 -2.0788 0.5271 -0.7356 -0.9776 -0.0384 41 O23 2py 0.1924 -0.0187 -0.0351 -0.0384 -0.0473 0.1352 0.0048 -0.0146 -0.0334 -0.0114 42 O23 2py -0.5048 0.0669 0.0464 -0.0463 0.1592 -0.5116 0.0284 -0.0551 0.0543 0.0508 43 O23 2py 1.2084 -0.1064 1.0825 0.8837 -0.2600 1.1774 1.0401 -1.3678 -2.3045 -0.2112 44 O23 2pz -0.0748 -0.4280 -0.0753 0.1762 -0.0704 -0.0432 -0.0026 -0.0025 0.0129 -0.0287 45 O23 2pz 0.2043 1.2147 0.5390 -0.9653 0.4332 0.2213 0.0142 0.0277 -0.0479 0.2028 46 O23 2pz -0.7403 -4.1269 0.4896 0.1363 3.6788 0.5781 -0.1742 0.0053 0.3057 0.0415 47 O23 3d2- -0.0936 -0.0284 -0.0550 -0.0585 -0.0032 0.1113 -0.0030 -0.0158 0.0234 0.0067 48 O23 3d1- -0.0270 -0.1460 0.0820 -0.0940 0.1252 0.0169 0.0375 0.0129 0.0322 -0.0060 49 O23 3d0 0.0011 -0.0015 -0.0158 -0.0006 -0.0043 0.0965 -0.0037 -0.0620 0.0562 0.0185 50 O23 3d1+ -0.0132 -0.0709 0.1394 -0.1354 -0.0744 -0.0067 -0.0842 -0.0304 -0.0078 0.0024 51 O23 3d2+ -0.1517 0.0222 -0.1483 -0.1493 0.0179 -0.1855 -0.0098 0.0443 -0.0061 -0.0072 52 N12 1s 0.0068 0.0232 -0.0335 0.0840 0.0058 -0.0382 0.2838 0.1907 -1.0706 0.6524 53 N12 2px 0.2317 0.0638 -0.1000 -0.0123 0.2948 0.1977 -0.6027 0.2127 -0.2055 -0.0072 54 N12 2px 0.3043 -0.0469 -0.1740 0.0446 0.8175 0.9040 0.9219 -0.3730 0.1839 0.1049 55 N12 2py -0.1411 -0.0730 -0.0659 0.4867 0.0072 -0.1769 0.2953 0.2204 0.0004 -0.0176 56 N12 2py -0.2159 -0.3187 0.0188 -0.0725 0.2018 0.0644 -0.3563 -0.3329 -0.2307 0.2331 57 N12 2pz 0.0155 0.1031 0.1400 -0.3856 -0.2106 -0.0565 0.1438 -0.3806 -0.1192 0.2080 58 N12 2pz 0.0329 0.1620 0.2539 -0.9832 -0.6663 -0.1971 -0.1243 0.5991 -0.0982 -0.1242 59 N3 2py 0.1024 -0.1455 0.0874 0.3212 -0.2326 -0.2551 -0.2867 -0.2700 -0.0096 0.0543 60 N3 2py 0.1366 -0.2048 0.1978 -0.0291 -0.5880 -0.7177 0.4025 0.4754 0.0230 -0.0735 61 N45 1s -0.0058 -0.0358 0.0640 -0.0281 0.0361 -0.0301 0.0719 -0.0541 -0.5924 -1.2448 62 N45 2px 0.3181 -0.2550 0.0914 -0.0671 -0.2995 0.0760 0.3740 0.5196 0.0609 -0.1366 63 N45 2px 0.3084 -0.2132 0.1592 -0.0661 -0.9745 0.5171 -0.5174 -0.9352 -0.1385 0.0955 64 N45 2py -0.1890 0.2437 0.5109 -0.1130 0.1303 -0.1594 -0.2770 0.0207 -0.1505 -0.0844 65 N45 2py -0.1242 0.3697 -0.0950 0.0113 -0.2158 0.0433 0.4116 -0.0875 0.1349 -0.1594 66 N45 2pz 0.0219 0.1545 0.4557 -0.1532 -0.1258 -0.0110 -0.1104 0.4642 0.0046 0.1495 67 N45 2pz -0.0130 0.1986 0.9785 -0.2953 -0.5119 -0.0134 0.1709 -0.7062 0.1031 0.0803 68 N6 2py 0.2211 0.2544 0.2039 0.0146 0.3305 -0.1230 0.3039 -0.2440 0.1620 0.0086 69 N6 2py 0.2550 0.2890 -0.1521 0.0754 0.7321 -0.4220 -0.4620 0.4739 -0.2477 -0.0545 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0192 -0.0398 -0.0249 -0.0601 -0.0820 0.0942 -0.5578 0.9532 -0.5636 2 FE1 2py -0.0010 -0.0047 -0.0045 -0.0176 -0.0163 0.0631 -0.3765 0.6507 -0.4064 3 FE1 2py -0.0233 -0.0407 -0.0206 -0.0332 -0.0744 -0.0405 0.2114 -0.3774 0.2800 4 FE1 2py 0.0296 -0.0282 0.0826 0.2706 0.5729 -0.6692 -0.0746 0.2144 -0.6297 5 FE1 2py 0.0746 0.1732 0.0018 0.0021 -0.0912 2.0515 1.6737 -0.5207 -2.4275 6 FE1 3d2- -0.0006 0.0013 0.0008 0.0055 0.0026 0.0020 0.0027 -0.0011 -0.0026 7 FE1 3d2- 0.0134 0.0161 0.0195 -0.0482 -0.0189 -0.0058 -0.0103 0.0141 0.0129 8 FE1 3d2- -0.2770 -0.6130 -1.3088 0.4965 -0.3081 -0.5849 -0.3483 0.0281 0.6470 9 FE1 3d1- -0.0024 -0.0009 0.0040 0.0003 0.0028 0.0039 -0.0002 -0.0036 -0.0028 10 FE1 3d1- 0.0203 0.0151 -0.0635 0.0064 -0.0330 -0.0117 -0.0044 0.0311 0.0266 11 FE1 3d1- -0.1495 -0.0557 1.1407 -0.7189 -0.3810 -0.2828 -0.1841 0.0472 0.6085 12 FE1 4f3- 0.0156 -0.0087 0.0004 0.0002 0.0004 0.0003 -0.0009 0.0002 0.0011 13 FE1 4f2- 0.0045 0.0074 -0.0081 0.0031 0.0049 -0.0009 -0.0041 0.0007 0.0009 14 FE1 4f1- 0.0014 0.0008 0.0093 -0.0032 -0.0014 -0.0024 -0.0010 -0.0018 -0.0010 15 FE2 2py -0.0115 -0.0282 0.0134 0.0898 -0.0137 0.0977 0.8216 0.7754 0.5133 16 FE2 2py -0.0040 -0.0068 0.0031 0.0203 0.0003 0.0671 0.5556 0.5312 0.3727 17 FE2 2py -0.0056 -0.0218 0.0108 0.0695 -0.0229 -0.0458 -0.3126 -0.3113 -0.2617 18 FE2 2py -0.1364 -0.1900 -0.0174 -0.5482 0.1485 -0.5997 0.1646 0.2068 0.5820 19 FE2 2py -0.1042 -0.1074 -0.0854 -0.0412 0.0190 1.8411 -1.7754 0.1567 2.4958 20 FE2 3d2- -0.0020 -0.0011 0.0021 -0.0056 -0.0027 0.0008 -0.0034 0.0002 0.0037 21 FE2 3d2- 0.0210 0.0262 -0.0257 0.0363 0.0285 0.0036 0.0155 0.0074 -0.0179 22 FE2 3d2- -0.3301 -0.5904 1.0935 -0.1754 -0.6025 -0.5394 0.3899 -0.1311 -0.6579 23 FE2 3d1- 0.0028 0.0042 0.0062 0.0038 -0.0037 -0.0016 0.0019 0.0024 -0.0056 24 FE2 3d1- -0.0156 -0.0238 -0.0687 -0.0158 0.0277 -0.0019 -0.0144 -0.0215 0.0347 25 FE2 3d1- -0.1429 -0.1285 1.0049 -0.7339 -0.3303 0.2973 -0.2048 0.0291 0.6553 26 FE2 4f3- 0.0173 -0.0085 0.0000 -0.0004 0.0005 -0.0002 -0.0005 0.0001 0.0007 27 FE2 4f2- -0.0013 -0.0035 -0.0066 0.0021 0.0004 0.0009 -0.0038 0.0005 0.0010 28 FE2 4f1- 0.0002 -0.0001 -0.0045 0.0030 0.0010 -0.0011 0.0013 -0.0009 0.0024 29 H23 1s 0.2463 0.5766 0.0400 0.1347 -0.2069 0.0939 -0.0464 -0.0324 0.0406 30 H23 1s -1.3968 -3.1505 -0.1922 -0.6951 1.2071 -1.8609 0.2218 -0.0629 -0.2104 31 O1 2py 0.0027 0.0095 -0.0057 -0.0026 0.0102 -0.0176 -0.0013 0.0026 0.0031 32 O1 2py -0.0433 -0.0051 0.0372 0.0170 -0.0624 0.1518 0.0054 -0.0273 -0.0129 33 O1 2py 0.5733 0.1042 0.0581 -0.2114 0.5314 -1.0228 0.0026 0.1108 0.0008 34 O1 3d2- -0.0193 0.0162 -0.0045 0.0000 0.0057 0.0254 0.0009 0.0059 -0.0009 35 O1 3d1- -0.0054 -0.0047 0.0425 -0.0143 -0.0077 -0.0011 0.0101 -0.0012 0.0027 36 O23 1s 0.1778 0.3482 0.0263 -0.1112 0.2878 0.3731 -0.0095 0.0364 0.0159 37 O23 1s 0.7117 1.4602 0.1217 -0.2213 0.7391 1.3174 -0.0503 0.2105 0.0414 38 O23 2px -0.0011 -0.0014 0.0082 0.0060 -0.0178 0.0235 0.0050 0.0229 -0.0055 39 O23 2px -0.1239 -0.0976 -0.0551 -0.0588 0.1756 -0.2391 -0.0051 -0.0494 0.0072 40 O23 2px -0.2772 -2.4963 -0.1071 -0.1561 0.0401 -1.7671 0.1345 0.0134 -0.0933 41 O23 2py 0.0151 0.0204 0.0022 0.0059 -0.0118 0.0058 0.0055 0.0452 -0.0036 42 O23 2py -0.1201 -0.3117 -0.0120 -0.0834 0.1845 -0.1083 0.0006 -0.1416 -0.0072 43 O23 2py -1.6882 -2.7611 -0.1550 -0.5575 1.1124 -5.1304 0.2622 0.2451 -0.2124 44 O23 2pz -0.0003 0.0100 -0.0453 -0.0481 -0.0201 0.0046 -0.0095 0.0037 0.0186 45 O23 2pz 0.0101 -0.0364 0.2947 0.3919 0.1958 -0.0107 -0.0523 -0.0057 -0.1868 46 O23 2pz 0.1114 0.3861 0.7968 -1.5043 -0.8318 -0.0583 1.4178 -0.2895 -2.3260 47 O23 3d2- 0.0201 -0.0113 0.0040 -0.0038 0.0050 0.0203 0.0003 -0.0065 0.0031 48 O23 3d1- 0.0100 0.0192 0.0082 -0.0003 -0.0013 -0.0036 0.0321 -0.0105 -0.0370 49 O23 3d0 0.0245 0.0553 0.0154 -0.0095 0.0216 -0.0020 -0.0022 0.0017 0.0052 50 O23 3d1+ 0.0057 0.0129 -0.0433 0.0186 0.0063 -0.0005 0.0053 -0.0045 -0.0232 51 O23 3d2+ 0.0408 -0.0175 -0.0047 -0.0022 0.0044 0.0184 0.0001 0.0105 -0.0012 52 N12 1s 0.3657 0.5113 -0.1501 0.1034 0.0670 0.1608 0.1465 -0.0598 -0.2243 53 N12 2px 0.4165 -0.2323 -0.3827 0.0654 -0.0605 -0.0366 -0.0072 -0.0066 -0.0004 54 N12 2px -0.7027 0.5265 1.1598 -0.2689 0.2031 0.0403 -0.0427 0.0752 0.0153 55 N12 2py -0.2046 0.1720 0.0160 0.1974 0.5008 0.0996 0.0442 0.0067 -0.1196 56 N12 2py 0.4383 -0.2074 -0.0732 -0.4037 -1.0476 -0.6886 -0.3162 0.0835 0.5222 57 N12 2pz 0.0565 0.1084 0.2743 -0.2378 -0.5046 0.0818 0.0536 -0.0190 -0.0340 58 N12 2pz -0.0411 -0.1886 -0.8587 0.7368 1.2230 -0.5380 -0.3755 0.1600 0.2692 59 N3 2py 0.2468 -0.0916 0.3603 0.0197 0.2938 0.0830 0.0180 0.0113 -0.0470 60 N3 2py -0.4309 0.1408 -1.0936 0.0719 -0.6918 -0.3883 -0.0974 -0.0277 0.2181 61 N45 1s 0.2106 0.3713 0.1834 -0.0428 -0.0322 0.1347 -0.1571 -0.0074 0.2130 62 N45 2px 0.4509 -0.2826 0.3180 -0.0503 -0.0905 -0.0313 0.0154 -0.0110 -0.0080 63 N45 2px -0.6954 0.6568 -0.9827 0.1552 0.3458 0.0298 0.0383 0.0679 -0.0136 64 N45 2py -0.2520 0.2270 -0.0678 -0.4810 0.1669 0.0814 -0.0274 0.0211 0.1001 65 N45 2py 0.4879 -0.3316 0.2069 1.0060 -0.3516 -0.6167 0.3127 -0.0390 -0.5096 66 N45 2pz -0.0617 -0.0398 0.1627 -0.5954 0.1373 -0.0742 0.0733 -0.0051 -0.0463 67 N45 2pz 0.1265 0.0791 -0.6367 1.4571 -0.1781 0.4727 -0.4363 -0.0041 0.2942 68 N6 2py 0.3263 -0.0347 -0.2919 -0.2395 0.1703 0.0703 -0.0268 0.0209 0.0614 69 N6 2py -0.6291 -0.0279 0.9207 0.4501 -0.4921 -0.3372 0.1237 -0.0803 -0.2543 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1199 2.3322 0.4658 0.9310 1.8297 3.6580 0.0627 0.0314 0.0628 0.0313 2px 2.0905 2.2035 0.0000 0.0000 1.5311 3.6186 0.6078 0.3494 0.5683 1.1734 2pz 2.2712 2.4520 0.0000 0.0000 1.6514 3.2782 1.2600 1.5733 1.1561 0.5872 3d0 1.9571 1.0611 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1181 1.2409 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0508 1.1105 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0907 2.1860 0.0000 0.0000 1.9054 3.2392 1.8309 -0.0146 1.7387 -0.0179 3d2- 1.0388 1.1099 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1299 1.2310 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8822 14.9412 0.4658 0.9310 6.9400 13.8389 3.7615 1.9396 3.5260 1.7739 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17820074 0.00000000 -4.07943422 Total nuclear -0.00113384 0.00000000 1.98421229 Total 0.17706691 0.00000000 -2.09522194 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59917491 0.00000000 0.92553655 -214.60271908 0.00000000 -454.30480970 Total nuclear 184.04612900 0.00000000 -0.00007624 184.03777158 0.00000000 456.93258165 Total -30.55304591 0.00000000 0.92546031 -30.56494749 0.00000000 2.62777195 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01952064) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.85458948 0.00000000 1.38830482 119.84927323 0.00000000 -239.70386271 Total nuclear -136.43904762 0.00000000 -0.00011436 -136.45158374 0.00000000 272.89063136 Total -16.58445814 0.00000000 1.38819046 -16.60231051 0.00000000 33.18676866 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 7866.5410529.83 Properties 590.09 650.43 Gradients 0.00 0.00 Total time10055.3614027.17 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.09 4.00 0.19 2.00 0.09 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 181.38 27.00 155.00 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 17801.0025197440.27 8427.0011607028.29 60 LUSCR2 22974.69 3614.00 422319.34 120.00 14168.61 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 36120.0028178433.89 13341.0011885721.52 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1445.50 0.14 TR2NSB 8 148.87 0.01 SIGMA1 14163 0.34 0.00 CNTRCT 390 0.24 0.00 SBDIAG 1 134.09 0.01 PCG 1 367.91 0.04 RESDIA 12 106.80 0.01 SIGMA 13 7147.16 0.71 DIADNS 24 351.78 0.03 TRDNS2O 1 183.49 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 10055.37 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Fri Dec 27 15:45:00 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Fri Dec 27 15:45:01 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Wed Jan 8 14:50:36 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Wed Jan 8 14:50:36 CET 2003 Input File: yannick.temp_interpret.25315 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 14:50:36 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H23 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H23 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H23 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H23 5.444795 5.444795 8.487148 0.000000 5 H23 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N12 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N3 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 12 N45 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 13 N45 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 14 N6 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.960609 5.765740 0.000000 10 N12 5.765740 7.960609 5.847568 0.000000 11 N3 5.765651 5.765651 5.847684 5.847684 0.000000 12 N45 7.960609 5.765740 9.599808 11.240568 11.240628 0.000000 13 N45 5.765740 7.960609 11.240568 9.599808 11.240628 5.847568 14 N6 5.765651 5.765651 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H23 2.881262 2.881262 4.491206 0.000000 5 H23 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N12 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N3 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 12 N45 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 13 N45 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 14 N6 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.212573 3.051098 0.000000 10 N12 3.051098 4.212573 3.094400 0.000000 11 N3 3.051051 3.051051 3.094461 3.094461 0.000000 12 N45 4.212573 3.051098 5.080000 5.948253 5.948285 0.000000 13 N45 3.051098 4.212573 5.948253 5.080000 5.948285 3.094400 14 N6 3.051051 3.051051 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992974 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.86 0.02 ONEEL_ 11 128.00 0.05 M1INT 336 0.13 0.00 DRV2EL 1 2011.76 0.72 SORT2 1 599.13 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2801.94 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357582.00 5718471.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2011.76 k2 2.89 Seward 2801.94 Communication 0.00 Elapsed times: 1 k4 2864.11 k2 2.97 Seward 7457.62 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Wed Jan 8 15:03:02 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Wed Jan 8 15:03:03 CET 2003 Input File: yannick.temp_interpret.12300 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 15:03:03 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 14:50:42 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 No convergence in the CI section: MAXJT will be increased to 54 1 52 11 0 -303.56144090 0.00E+00 4 98 1 0.90E-01 -0.36E+00 0.92 0.00 SX NO 20.23 No convergence in the CI section: MAXJT will be increased to 56 WARNING: large rotation in molecular orbital 19 of symmetry 1 MO space 2 weight is 0.370339 2 54 10 0 -303.56466305 -0.32E-02 2 65 2 0.42E-01 -0.50E+00 0.92 2.50 LS NO 10.70 No convergence in the CI section: MAXJT will be increased to 58 WARNING: large rotation in molecular orbital 19 of symmetry 1 MO space 2 weight is 0.423562 3 56 19 0 -303.55801754 0.66E-02 4 98 1 -0.14E+00 -0.48E+00 0.91 0.06 LS NO 10.89 4 49 10 0 -303.56494292 -0.69E-02 4 96 1 -0.56E-01 -0.22E+00 0.91 0.98 QN YES 10.03 No convergence in the CI section: MAXJT will be increased to 60 5 58 10 0 -303.56808342 -0.31E-02 4 96 1 -0.20E-01 -0.11E+00 0.90 1.50 LS YES 10.85 No convergence in the CI section: MAXJT will be increased to 62 6 60 10 0 -303.56880377 -0.72E-03 3 96 1 0.75E-02 -0.95E-01 0.90 1.23 QN YES 11.06 No convergence in the CI section: MAXJT will be increased to 64 7 62 9 0 -303.56911917 -0.32E-03 3 96 1 0.35E-02 -0.22E-01 0.90 1.19 QN YES 11.22 No convergence in the CI section: MAXJT will be increased to 66 8 64 9 0 -303.56921114 -0.92E-04 4 98 1 0.16E-02 -0.97E-02 0.90 1.24 QN YES 11.41 No convergence in the CI section: MAXJT will be increased to 68 9 66 8 0 -303.56923391 -0.23E-04 4 98 1 0.14E-02 0.38E-02 0.90 1.16 QN YES 11.60 10 66 8 0 -303.56923836 -0.44E-05 3 96 1 -0.46E-03 -0.16E-02 0.90 1.19 QN YES 11.60 No convergence in the CI section: MAXJT will be increased to 70 11 68 7 0 -303.56923959 -0.12E-05 3 96 1 0.16E-03 0.69E-03 0.90 1.08 QN YES 11.75 12 57 7 0 -303.56923985 -0.26E-06 4 98 1 -0.13E-03 0.71E-03 0.90 1.34 QN YES 10.75 No convergence in the CI section: MAXJT will be increased to 72 13 70 6 0 -303.56923997 -0.11E-06 4 96 1 0.13E-03 0.11E-03 0.90 0.95 QN YES 12.95 14 32 6 0 -303.56923999 -0.27E-07 14 21 1 0.41E-04 -0.14E-03 0.90 1.66 QN YES 10.83 No convergence in the CI section: MAXJT will be increased to 74 15 72 6 0 -303.56924002 -0.25E-07 3 96 1 -0.52E-04 0.13E-03 0.90 1.63 QN YES 15.33 16 36 6 0 -303.56924004 -0.25E-07 4 96 1 -0.50E-04 0.20E-03 0.90 1.93 QN YES 9.73 17 29 6 0 -303.56924008 -0.34E-07 14 22 1 0.39E-04 0.21E-03 0.90 2.03 LS YES 8.20 18 21 7 0 -303.56924009 -0.13E-07 14 22 1 0.44E-04 0.11E-03 0.90 1.07 QN YES 7.50 19 13 6 0 -303.56924013 -0.34E-07 14 22 1 0.40E-04 0.16E-03 0.90 2.50 LS YES 6.77 20 9 6 0 -303.56924016 -0.39E-07 3 96 1 0.42E-04 0.24E-03 0.90 2.50 LS YES 6.41 21 16 6 0 -303.56924019 -0.29E-07 3 96 1 0.63E-04 -0.18E-03 0.90 1.30 QN YES 7.04 22 13 6 0 -303.56924022 -0.31E-07 4 96 1 0.44E-04 -0.26E-03 0.90 2.50 LS YES 6.83 23 17 6 0 -303.56924024 -0.19E-07 4 96 1 0.60E-04 0.11E-03 0.90 1.08 QN YES 7.14 24 9 6 0 -303.56924026 -0.15E-07 14 23 1 0.23E-04 0.13E-03 0.90 1.82 QN YES 6.40 25 9 5 0 -303.56924027 -0.84E-08 4 96 1 -0.18E-04 0.76E-04 0.90 1.38 QN YES 6.41 26 14 5 0 -303.56924027 -0.41E-08 4 96 1 -0.21E-04 0.11E-03 0.90 2.12 QN YES 6.85 27 45 6 0 -303.56924028 -0.62E-08 14 18 1 0.17E-04 -0.74E-04 0.90 1.66 QN YES 9.65 28 13 6 0 -303.56924028 -0.55E-08 14 18 1 0.14E-04 -0.10E-03 0.90 2.05 QN YES 6.79 29 15 6 0 -303.56924029 -0.68E-08 4 96 1 0.18E-04 0.87E-04 0.90 1.73 QN YES 6.97 30 11 5 0 -303.56924029 -0.49E-08 4 96 1 0.18E-04 -0.68E-04 0.90 1.59 QN YES 6.66 31 13 5 0 -303.56924030 -0.24E-08 4 96 1 0.68E-05 -0.46E-04 0.90 1.41 QN YES 6.82 32 8 4 0 -303.56924030 -0.68E-09 3 96 1 -0.29E-05 0.20E-04 0.90 1.36 QN YES 6.32 33 8 4 0 -303.56924030 -0.18E-09 4 96 1 -0.24E-05 0.95E-05 0.90 1.40 QN YES 6.33 Convergence after 33 iterations 34 1 4 0 -303.56924030 -0.52E-10 4 96 1 -0.13E-05 0.95E-05 0.90 1.40 QN YES 5.68 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.624242 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 0.10066 0.01013 3017 u220du d20u -0.12739 0.01623 3019 u220du dudu -0.22211 0.04933 3020 u220du uddu -0.16163 0.02613 3022 u220du d02u 0.12135 0.01473 3025 u220du u20d -0.06519 0.00425 3027 u220du duud -0.15949 0.02544 3028 u220du udud -0.07269 0.00528 3030 u220du uudd -0.08514 0.00725 3031 u220du u02d 0.06210 0.00386 3040 u220du 0ud2 -0.09631 0.00928 3115 u2dudu 2ud0 -0.07970 0.00635 3122 u2dudu d20u 0.10098 0.01020 3124 u2dudu dudu 0.17597 0.03097 3125 u2dudu uddu 0.12808 0.01640 3127 u2dudu d02u -0.09618 0.00925 3130 u2dudu u20d 0.05168 0.00267 3132 u2dudu duud 0.12638 0.01597 3133 u2dudu udud 0.05759 0.00332 3135 u2dudu uudd 0.06747 0.00455 3145 u2dudu 0ud2 0.07628 0.00582 3299 u2uddu dudu -0.05660 0.00320 3395 u202du 2ud0 -0.09851 0.00970 3402 u202du d20u 0.12476 0.01556 3404 u202du dudu 0.21748 0.04730 3405 u202du uddu 0.15828 0.02505 3407 u202du d02u -0.11885 0.01413 3410 u202du u20d 0.06385 0.00408 3412 u202du duud 0.15618 0.02439 3413 u202du udud 0.07118 0.00507 3415 u202du uudd 0.08338 0.00695 3416 u202du u02d -0.06083 0.00370 3425 u202du 0ud2 0.09430 0.00889 4968 u220ud 2ud0 -0.05811 0.00338 4978 u220ud d20u 0.07348 0.00540 4980 u220ud dudu 0.12812 0.01641 4981 u220ud uddu 0.09327 0.00870 4982 u220uu dddu 0.13437 0.01806 4984 u220ud d02u -0.06999 0.00490 4989 u220uu d20d 0.06359 0.00404 4991 u220ud duud 0.09201 0.00847 4993 u220uu ddud 0.05831 0.00340 4997 u220uu dudd 0.09561 0.00914 4998 u220uu uddd 0.07705 0.00594 5001 u220uu d02d -0.06056 0.00367 5013 u220ud 0ud2 0.05560 0.00309 5131 u2duud d20u -0.05841 0.00341 5133 u2duud dudu -0.10179 0.01036 5134 u2duud uddu -0.07411 0.00549 5135 u2duuu dddu -0.10656 0.01136 5137 u2duud d02u 0.05563 0.00309 5142 u2duuu d20d -0.05042 0.00254 5144 u2duud duud -0.07312 0.00535 5150 u2duuu dudd -0.07578 0.00574 5151 u2duuu uddd -0.06110 0.00373 5529 u202ud 2ud0 0.05687 0.00323 5539 u202ud d20u -0.07196 0.00518 5541 u202ud dudu -0.12545 0.01574 5542 u202ud uddu -0.09133 0.00834 5543 u202uu dddu -0.13158 0.01731 5545 u202ud d02u 0.06855 0.00470 5550 u202uu d20d -0.06227 0.00388 5552 u202ud duud -0.09011 0.00812 5554 u202uu ddud -0.05709 0.00326 5558 u202uu dudd -0.09361 0.00876 5559 u202uu uddd -0.07545 0.00569 5562 u202uu d02d 0.05931 0.00352 5574 u202ud 0ud2 -0.05444 0.00296 5937 u2uudd 2ud0 0.06681 0.00446 5938 u2uudu 2dd0 -0.05540 0.00307 5947 u2uudd d20u -0.08457 0.00715 5949 u2uudd dudu -0.14745 0.02174 5950 u2uudd uddu -0.10736 0.01153 5951 u2uudu dddu -0.15457 0.02389 5953 u2uudd d02u 0.08057 0.00649 5958 u2uudu d20d -0.07308 0.00534 5960 u2uudd duud -0.10588 0.01121 5962 u2uudu ddud -0.06694 0.00448 5965 u2uudd uudd -0.05656 0.00320 5966 u2uudu dudd -0.10992 0.01208 5967 u2uudu uddd -0.08853 0.00784 5970 u2uudu d02d 0.06961 0.00485 5982 u2uudd 0ud2 -0.06395 0.00409 5983 u2uudu 0dd2 0.05302 0.00281 11497 u2uuud dddu 0.11972 0.01433 11499 u2uuud d20d 0.05670 0.00321 11500 u2uuud ddud 0.05206 0.00271 11502 u2uuud dudd 0.08521 0.00726 11503 u2uuud uddd 0.06877 0.00473 11504 u2uuuu dddd 0.09990 0.00998 11506 u2uuud d02d -0.05401 0.00292 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.514238 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 0.05651 0.00319 1676 u22020 2du0 0.11154 0.01244 1680 u22020 2ud0 0.05047 0.00255 1685 u22020 ud20 0.06136 0.00376 1701 u22020 u20d -0.17320 0.03000 1705 u22020 udud -0.39739 0.15792 1707 u22020 uudd -0.08640 0.00746 1708 u22020 u02d 0.16464 0.02711 1713 u22020 ud02 -0.05905 0.00349 1716 u22020 0du2 -0.10659 0.01136 1719 u22020 0022 0.05124 0.00263 1829 u2du20 2du0 -0.08822 0.00778 1854 u2du20 u20d 0.13717 0.01882 1858 u2du20 udud 0.31467 0.09902 1860 u2du20 uudd 0.06835 0.00467 1861 u2du20 u02d -0.13040 0.01700 1869 u2du20 0du2 0.08438 0.00712 2113 u2ud20 udud -0.10149 0.01030 2234 u20220 2200 -0.05519 0.00305 2237 u20220 2du0 -0.10895 0.01187 2246 u20220 ud20 -0.05991 0.00359 2262 u20220 u20d 0.16936 0.02868 2266 u20220 udud 0.38860 0.15101 2268 u20220 uudd 0.08448 0.00714 2269 u20220 u02d -0.16105 0.02594 2274 u20220 ud02 0.05773 0.00333 2277 u20220 0du2 0.10422 0.01086 2280 u20220 0022 -0.05012 0.00251 3009 u220du d2u0 -0.11039 0.01219 3011 u220du u2d0 0.06369 0.00406 3114 u2dudu d2u0 0.08737 0.00763 3116 u2dudu u2d0 -0.05041 0.00254 3394 u202du d2u0 0.10799 0.01166 3396 u202du u2d0 -0.06231 0.00388 4494 u2uu20 2dd0 -0.08207 0.00674 4501 u2uu20 d20d -0.10835 0.01174 4502 u2uu20 ddud -0.24090 0.05803 4505 u2uu20 dudd -0.06234 0.00389 4506 u2uu20 uddd -0.20884 0.04361 4508 u2uu20 d02d 0.10300 0.01061 4512 u2uu20 0dd2 0.07848 0.00616 4967 u220ud d2u0 0.06360 0.00405 4971 u220uu d2d0 -0.05199 0.00270 5120 u2duud d2u0 -0.05051 0.00255 5528 u202ud d2u0 -0.06226 0.00388 5532 u202uu d2d0 0.05091 0.00259 5936 u2uudd d2u0 -0.07320 0.00536 5940 u2uudu d2d0 0.05978 0.00357 6979 u22002 udud 0.05278 0.00279 7540 u20202 udud -0.05203 0.00271 Natural orbitals and occupation numbers for root 1 sym 1: 0.986884 1.999991 1.021719 0.978282 1.000000 1.013124 sym 2: 1.010122 1.020459 0.979541 0.989878 Natural orbitals and occupation numbers for root 2 sym 1: 1.000011 1.985626 1.016870 0.989046 1.862660 0.145706 sym 2: 1.001507 1.096605 0.996810 0.905158 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56924030 RASSCF energy for state 2 -303.51423826 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.642E-05 Max non-diagonal density matrix element 0.950E-05 Maximum BLB matrix element -0.131E-05 (orbital pair 4, 96 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.62424233 a.u. root number 2 E = -303.51423826 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8154 -4.5314 -3.2473 -3.2434 -2.9727 -2.9716 -1.5544 -1.5329 -0.9743 -0.8928 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0006 0.0181 0.0034 -0.0312 -0.0208 2 FE1 1s 0.0009 0.7579 -0.0005 -0.0002 0.0010 -0.0022 0.0380 0.0070 -0.0660 -0.0456 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0029 0.0271 0.0054 -0.0540 -0.0314 4 FE1 1s 0.0021 0.0257 0.0086 0.0007 0.0016 -0.0074 -0.0626 -0.0141 0.0651 -0.0055 5 FE1 1s -0.0081 -0.0164 0.0322 0.0126 -0.0017 0.0059 0.0093 0.0186 -0.0766 0.0865 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0001 -0.0015 0.0037 0.0016 0.0056 -0.0416 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1073 -0.0279 0.0009 -0.0045 -0.0004 -0.0055 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7097 -0.1843 0.0060 -0.0311 -0.0027 -0.0391 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3843 -0.0991 0.0022 -0.0111 -0.0017 -0.0187 10 FE1 2px -0.0026 0.0002 0.0007 -0.0038 -0.0060 -0.0016 -0.0040 0.0213 0.0027 0.0336 11 FE1 2px 0.0008 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0071 -0.0010 -0.0023 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0275 -0.1064 -0.0050 -0.0009 0.0073 0.0016 13 FE1 2pz -0.0001 -0.0007 -0.0053 -0.0018 0.1823 -0.7047 -0.0344 -0.0066 0.0515 0.0111 14 FE1 2pz -0.0001 0.0003 -0.0030 -0.0010 0.1011 -0.3885 -0.0143 -0.0025 0.0218 -0.0025 15 FE1 2pz 0.0000 -0.0050 -0.0128 -0.0031 0.0005 -0.0016 0.0150 0.0027 -0.0069 0.0836 16 FE1 2pz 0.0012 0.0035 -0.0098 -0.0035 0.0000 0.0021 -0.0062 -0.0052 0.0213 0.0486 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0006 0.0015 -0.0082 0.0017 0.1340 0.0083 18 FE1 3d0 -0.0004 0.0022 0.0037 0.0010 0.0004 -0.0004 -0.0023 0.0009 0.0544 -0.0035 19 FE1 3d0 0.0017 0.0026 -0.0009 -0.0009 0.0022 -0.0074 0.0015 -0.0031 0.0162 -0.1078 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0028 -0.0128 -0.0102 -0.0338 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0022 -0.0106 -0.0042 -0.0164 22 FE1 3d1+ 0.0039 0.0000 -0.0005 0.0009 0.0000 -0.0002 0.0004 -0.0053 -0.0004 -0.0242 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 -0.0020 0.0096 0.0019 0.0153 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0011 0.0076 0.0003 0.0074 25 FE1 3d2+ 0.0034 -0.0001 0.0000 -0.0023 -0.0007 0.0002 -0.0003 -0.0024 -0.0008 -0.0160 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0018 -0.0001 0.0006 0.0000 0.0010 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0002 0.0005 30 FE2 1s 0.4360 -0.0006 0.0014 0.0006 0.0002 -0.0006 0.0213 0.0043 -0.0498 0.0372 31 FE2 1s 0.7786 -0.0012 0.0022 0.0011 0.0000 -0.0002 0.0461 0.0094 -0.1092 0.0785 32 FE2 1s 0.5027 -0.0003 0.0040 0.0012 0.0012 -0.0041 0.0324 0.0066 -0.0871 0.0789 33 FE2 1s 0.0096 -0.0016 -0.0084 -0.0021 -0.0035 0.0117 -0.1027 -0.0207 0.1940 -0.0767 34 FE2 1s 0.0032 0.0086 -0.0350 -0.0125 0.0019 -0.0055 0.0086 -0.0148 0.0114 -0.0671 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0014 0.0001 0.0007 -0.0013 -0.0012 0.0079 0.0242 36 FE2 2px 0.0000 0.0000 0.0346 -0.1072 0.0001 0.0000 0.0008 -0.0044 -0.0002 -0.0058 37 FE2 2px -0.0002 0.0000 0.2298 -0.7131 0.0009 0.0003 0.0058 -0.0312 -0.0012 -0.0419 38 FE2 2px 0.0007 0.0000 0.1171 -0.3636 0.0006 0.0002 0.0020 -0.0092 -0.0012 -0.0192 39 FE2 2px 0.0021 -0.0001 0.0002 0.0027 -0.0001 -0.0002 -0.0053 0.0245 0.0017 0.0416 40 FE2 2px -0.0054 0.0001 -0.0013 0.0004 -0.0002 -0.0001 -0.0039 0.0135 0.0067 0.0673 41 FE2 2pz -0.0003 0.0000 0.1070 0.0345 0.0003 -0.0013 0.0050 0.0009 -0.0073 -0.0049 42 FE2 2pz -0.0018 0.0003 0.7112 0.2292 0.0023 -0.0088 0.0354 0.0067 -0.0525 -0.0352 43 FE2 2pz -0.0019 0.0000 0.3661 0.1181 0.0012 -0.0044 0.0108 0.0021 -0.0090 -0.0358 44 FE2 2pz 0.0000 -0.0027 -0.0141 -0.0039 -0.0029 0.0098 -0.0395 -0.0088 0.0280 0.1783 45 FE2 2pz 0.0006 0.0022 -0.0100 -0.0037 0.0005 -0.0017 0.0002 -0.0028 -0.0242 0.1012 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0001 0.0001 -0.0001 -0.0016 0.0002 0.0285 0.0163 47 FE2 3d0 0.0017 -0.0002 -0.0023 -0.0009 -0.0013 0.0044 -0.0030 -0.0008 0.0196 0.0078 48 FE2 3d0 -0.0076 -0.0019 -0.0040 0.0029 -0.0011 0.0034 0.0020 0.0052 -0.0176 0.1102 49 FE2 3d1+ 0.0078 -0.0001 0.0000 0.0031 0.0000 0.0000 0.0008 0.0080 -0.0028 0.0245 50 FE2 3d1+ 0.0047 -0.0001 -0.0003 0.0020 -0.0004 -0.0001 0.0004 0.0068 -0.0025 0.0002 51 FE2 3d1+ 0.0067 -0.0002 -0.0007 0.0031 0.0004 0.0002 0.0029 -0.0138 -0.0046 -0.0434 52 FE2 3d2+ 0.0074 -0.0001 0.0004 0.0014 0.0003 0.0001 0.0011 0.0044 -0.0050 -0.0070 53 FE2 3d2+ 0.0042 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0008 0.0033 -0.0033 -0.0118 54 FE2 3d2+ 0.0017 0.0001 0.0000 0.0014 -0.0006 -0.0002 0.0010 0.0010 0.0016 -0.0119 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0005 0.0000 0.0001 0.0007 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0014 0.0034 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0014 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0007 58 FE2 4f3+ -0.0001 0.0000 -0.0010 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0006 -0.0001 59 H1 1s -0.0019 0.0001 -0.0004 -0.0001 0.0000 0.0002 -0.0811 0.0877 -0.1235 -0.1405 60 H1 1s -0.0029 -0.0008 0.0005 0.0012 0.0004 0.0001 -0.0039 0.0161 -0.0454 -0.0444 61 H23 1s 0.0023 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1031 -0.1213 -0.2354 0.0963 62 H23 1s 0.0027 -0.0018 0.0024 -0.0002 -0.0001 -0.0005 0.0002 -0.0160 -0.0904 0.0001 63 O1 1s -0.0026 -0.0006 -0.0028 0.0016 0.0037 -0.0018 0.3117 -0.3041 -0.0071 -0.0487 64 O1 1s 0.0015 -0.0007 0.0053 -0.0028 -0.0041 0.0009 -0.3658 0.3653 0.0150 0.0969 65 O1 2px -0.0059 -0.0004 -0.0035 0.0012 0.0032 -0.0017 -0.0236 0.0438 -0.2669 -0.3045 66 O1 2px -0.0048 0.0006 -0.0033 -0.0007 0.0021 -0.0020 -0.0098 0.0184 -0.2152 -0.2567 67 O1 2px 0.0015 0.0018 -0.0001 -0.0007 0.0003 0.0008 -0.0224 0.0077 -0.0172 -0.0672 68 O1 2pz -0.0113 0.0006 -0.0034 0.0006 -0.0034 0.0010 -0.0059 0.0231 -0.0032 0.1663 69 O1 2pz -0.0080 -0.0003 -0.0033 0.0012 -0.0032 0.0008 -0.0047 0.0158 0.0014 0.1313 70 O1 2pz -0.0020 0.0019 -0.0042 -0.0002 0.0016 -0.0036 -0.0025 0.0103 0.0346 -0.0664 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0004 -0.0004 0.0038 -0.0042 0.0056 0.0063 72 O1 3d1+ 0.0003 -0.0003 0.0012 -0.0008 0.0015 -0.0007 -0.0008 0.0007 0.0024 0.0012 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0007 0.0007 -0.0126 0.0125 -0.0068 -0.0082 74 O23 1s 0.0011 -0.0012 -0.0026 -0.0031 -0.0015 -0.0061 0.4258 0.4430 -0.0080 0.0117 75 O23 1s -0.0001 -0.0011 0.0054 0.0066 0.0032 0.0044 -0.4964 -0.5277 0.0210 -0.0481 76 O23 2px -0.0015 0.0005 0.0017 0.0010 -0.0001 0.0025 0.0059 0.0280 0.2577 0.0012 77 O23 2px -0.0001 -0.0005 0.0030 -0.0008 -0.0014 0.0018 0.0010 0.0088 0.2058 -0.0216 78 O23 2px 0.0065 -0.0020 0.0014 -0.0020 0.0012 -0.0004 0.0171 0.0020 0.0119 -0.0830 79 O23 2py -0.0041 0.0009 0.0025 0.0033 0.0016 0.0048 0.0130 0.0389 0.4352 -0.2289 80 O23 2py -0.0017 -0.0007 0.0037 0.0020 0.0017 0.0038 0.0026 0.0158 0.3499 -0.2041 81 O23 2py -0.0018 -0.0034 0.0017 0.0003 0.0005 -0.0013 0.0312 0.0212 0.0195 -0.0358 82 O23 2pz 0.0072 0.0007 -0.0015 -0.0021 0.0019 0.0043 0.0109 -0.0155 -0.0442 0.1316 83 O23 2pz 0.0055 -0.0009 -0.0018 -0.0035 0.0021 0.0037 0.0084 -0.0087 -0.0270 0.1129 84 O23 2pz 0.0124 0.0034 -0.0075 -0.0064 0.0012 -0.0070 0.0062 -0.0242 0.0547 -0.2986 85 O23 3d2- 0.0005 0.0003 0.0011 0.0003 -0.0003 0.0013 -0.0148 -0.0154 -0.0109 0.0063 86 O23 3d1- -0.0007 0.0005 -0.0010 -0.0017 0.0010 0.0019 0.0010 0.0011 -0.0037 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 0.0002 0.0006 -0.0004 0.0047 0.0056 0.0106 -0.0065 88 O23 3d1+ -0.0004 0.0003 -0.0009 -0.0002 -0.0002 0.0010 0.0004 0.0003 -0.0023 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0084 0.0095 0.0068 -0.0018 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0014 -0.0009 0.0066 0.0133 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0014 0.0021 0.0018 -0.0150 -0.0330 92 N12 2px -0.0011 -0.0005 -0.0008 0.0001 0.0018 0.0013 0.0034 -0.0041 -0.0089 -0.0479 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0040 0.0017 -0.0263 -0.0595 94 N12 2py 0.0010 -0.0005 -0.0016 -0.0014 0.0008 0.0012 0.0030 0.0017 -0.0125 -0.0772 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0008 0.0019 0.0036 0.0015 -0.0197 -0.0499 96 N12 2pz -0.0013 -0.0012 0.0008 -0.0001 0.0001 0.0045 0.0012 0.0029 -0.0216 -0.0414 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0057 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0006 -0.0017 0.0002 0.0079 0.0160 99 N3 2px -0.0004 -0.0015 0.0008 0.0000 -0.0006 0.0014 -0.0005 0.0000 -0.0020 0.0189 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 -0.0001 -0.0120 -0.0293 101 N3 2pz 0.0012 -0.0015 0.0002 0.0004 -0.0036 0.0018 0.0035 -0.0009 -0.0145 -0.0343 102 N45 1s -0.0002 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0036 0.0035 0.0226 -0.0403 103 N45 2px 0.0046 -0.0001 0.0013 0.0017 0.0001 0.0000 0.0069 -0.0093 -0.0531 0.0982 104 N45 2px 0.0044 -0.0003 0.0023 0.0039 0.0007 0.0006 0.0101 -0.0230 -0.0474 0.0501 105 N45 2py 0.0078 -0.0001 0.0023 0.0032 0.0002 0.0000 0.0121 -0.0173 -0.0919 0.1676 106 N45 2py 0.0033 -0.0003 0.0034 0.0046 -0.0004 0.0006 0.0111 -0.0118 -0.0702 0.1380 107 N45 2pz -0.0063 0.0001 -0.0018 -0.0027 -0.0002 0.0000 -0.0106 0.0141 0.0754 -0.1338 108 N45 2pz -0.0087 0.0003 -0.0035 -0.0015 -0.0002 -0.0003 -0.0005 0.0191 0.0717 -0.1497 109 N6 1s 0.0026 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0045 0.0086 -0.0467 110 N6 2px 0.0092 -0.0002 -0.0012 0.0027 0.0002 0.0002 0.0041 -0.0232 0.0396 -0.2320 111 N6 2px 0.0118 -0.0001 -0.0014 0.0026 0.0003 -0.0003 0.0056 -0.0283 0.0280 -0.2309 112 N6 2pz 0.0066 -0.0001 -0.0008 0.0020 0.0001 0.0001 0.0027 -0.0168 0.0280 -0.1640 113 N6 2pz 0.0070 -0.0001 -0.0016 0.0029 0.0003 0.0000 0.0070 -0.0178 0.0253 -0.1808 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8839 -0.8119 -0.8020 -0.7709 -0.7591 -0.7302 -0.7172 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9911 1.0145 1 FE1 1s -0.0245 -0.0412 0.0105 0.0019 0.0113 -0.0041 0.0045 -0.0003 -0.0014 0.0003 2 FE1 1s -0.0531 -0.0781 0.0204 0.0030 0.0198 -0.0077 0.0072 -0.0006 -0.0030 0.0017 3 FE1 1s -0.0382 -0.1073 0.0249 0.0085 0.0398 -0.0201 0.0121 -0.0012 -0.0028 -0.0042 4 FE1 1s -0.0026 0.0615 0.0125 0.0329 0.0651 0.1910 0.0903 0.0070 0.0034 0.0176 5 FE1 1s 0.0270 -0.1344 -0.1221 -0.1406 -0.2900 -0.4033 -0.1833 -0.0178 0.0428 -0.0003 6 FE1 1s -0.0497 0.0016 -0.0040 -0.0013 0.0290 0.0078 0.0644 -0.0037 0.0020 -0.0013 7 FE1 2px 0.0051 -0.0023 -0.0050 0.0057 -0.0007 0.0040 -0.0040 -0.0001 -0.0017 -0.0005 8 FE1 2px 0.0362 -0.0162 -0.0356 0.0408 -0.0053 0.0284 -0.0280 -0.0006 -0.0121 -0.0039 9 FE1 2px 0.0157 -0.0103 -0.0107 0.0264 0.0041 0.0267 -0.0337 0.0027 -0.0062 0.0046 10 FE1 2px -0.0308 0.0180 0.0393 -0.0025 0.0043 -0.0172 0.0064 0.0025 0.0690 0.0100 11 FE1 2px 0.0183 0.0476 0.0278 -0.1121 -0.0274 -0.1138 0.1510 -0.0171 -0.0376 -0.0249 12 FE1 2pz 0.0019 -0.0035 0.0012 0.0028 0.0069 0.0031 0.0042 0.0000 0.0001 0.0002 13 FE1 2pz 0.0135 -0.0250 0.0087 0.0201 0.0489 0.0219 0.0295 0.0002 0.0009 0.0016 14 FE1 2pz -0.0041 -0.0353 0.0118 0.0198 0.0523 0.0268 0.0369 0.0001 0.0015 0.0013 15 FE1 2pz 0.1017 0.0611 -0.0349 -0.0737 -0.1985 -0.1854 -0.1761 -0.0012 -0.0091 -0.0286 16 FE1 2pz 0.0747 0.1235 -0.0049 0.0047 -0.0830 0.0284 -0.1217 0.0096 -0.0106 -0.0015 17 FE1 3d0 -0.0256 -0.2094 0.0859 -0.1983 -0.5138 0.5220 0.1946 -0.0065 0.0282 0.0691 18 FE1 3d0 -0.0177 -0.0801 0.0327 -0.0791 -0.2009 0.2145 0.0880 -0.0036 0.0120 0.0280 19 FE1 3d0 -0.1084 0.0576 0.0279 0.0696 0.0808 0.2146 0.0577 0.0093 -0.0020 0.0215 20 FE1 3d1+ 0.0349 0.0127 -0.0341 0.0049 0.0272 -0.0612 0.0215 -0.1751 -0.0088 0.5684 21 FE1 3d1+ 0.0180 0.0095 -0.0213 -0.0124 0.0036 -0.0478 0.0419 -0.0615 -0.0114 0.1828 22 FE1 3d1+ 0.0245 0.0060 0.0128 -0.1469 -0.0058 -0.1192 0.1851 -0.0391 -0.0830 -0.0602 23 FE1 3d2+ -0.0161 0.0041 0.0383 0.0336 -0.0126 0.0091 -0.0174 -0.8612 0.0183 -0.1268 24 FE1 3d2+ -0.0076 0.0006 0.0233 0.0377 -0.0091 0.0164 -0.0268 -0.2618 0.0169 -0.0343 25 FE1 3d2+ 0.0030 -0.0062 0.0781 -0.0186 0.0383 0.0204 -0.0282 0.0121 -0.0580 0.0238 26 FE1 4f0 0.0004 0.0008 -0.0002 0.0000 0.0010 0.0000 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0010 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0008 0.0001 28 FE1 4f2+ 0.0008 0.0000 -0.0014 -0.0009 0.0003 0.0007 -0.0012 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0004 0.0000 0.0004 0.0009 0.0008 0.0009 -0.0001 0.0001 0.0001 30 FE2 1s 0.0369 0.0007 0.0014 0.0017 0.0043 0.0114 0.0092 0.0000 0.0203 0.0021 31 FE2 1s 0.0771 0.0084 0.0006 0.0039 0.0079 0.0247 0.0189 0.0000 0.0384 0.0043 32 FE2 1s 0.0801 -0.0222 0.0122 0.0039 0.0152 0.0268 0.0250 0.0000 0.0245 0.0043 33 FE2 1s -0.0722 -0.1227 -0.0099 -0.0574 -0.1015 -0.2042 -0.1351 -0.0032 -0.0135 -0.0309 34 FE2 1s -0.0069 0.1963 0.1129 0.1521 0.2752 0.4181 0.1687 0.0187 -0.0393 0.0056 35 FE2 1s 0.0316 0.0279 -0.0046 -0.0089 -0.0400 -0.0156 -0.0634 0.0026 -0.0040 -0.0003 36 FE2 2px 0.0052 0.0028 0.0114 -0.0017 0.0006 -0.0003 -0.0006 0.0006 0.0021 -0.0001 37 FE2 2px 0.0376 0.0205 0.0819 -0.0122 0.0041 -0.0020 -0.0041 0.0041 0.0156 -0.0005 38 FE2 2px 0.0190 0.0100 0.0402 -0.0081 0.0055 0.0053 -0.0078 0.0020 -0.0163 0.0004 39 FE2 2px -0.0339 -0.0343 -0.1340 -0.0209 -0.0112 -0.0232 0.0443 -0.0239 -0.0620 -0.0176 40 FE2 2px -0.0738 -0.0413 -0.1528 0.0853 -0.0321 -0.0015 -0.0040 0.0035 0.1587 -0.0026 41 FE2 2pz -0.0057 0.0084 -0.0016 0.0013 0.0018 0.0031 0.0022 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0411 0.0604 -0.0118 0.0091 0.0129 0.0224 0.0162 0.0001 0.0058 -0.0015 43 FE2 2pz -0.0402 0.0389 -0.0080 0.0067 0.0103 0.0219 0.0175 -0.0003 0.0023 0.0025 44 FE2 2pz 0.2100 -0.1607 0.0273 -0.0593 -0.1241 -0.1825 -0.1386 0.0003 -0.0115 -0.0281 45 FE2 2pz 0.1193 -0.0383 0.0298 -0.0050 0.0075 0.0123 -0.0366 0.0031 -0.0069 -0.0025 46 FE2 3d0 0.0148 0.0220 0.0000 0.0059 0.0098 0.0534 0.0384 0.0045 0.0059 -0.3578 47 FE2 3d0 0.0109 0.0183 -0.0020 0.0007 -0.0035 0.0166 0.0067 0.0012 0.0014 -0.0906 48 FE2 3d0 0.1086 0.0087 -0.0392 -0.0254 -0.1355 -0.1030 -0.0377 -0.0005 0.0231 -0.0099 49 FE2 3d1+ -0.0130 0.0046 0.0034 -0.0228 0.0148 0.0178 -0.0103 -0.0219 -0.1784 0.2614 50 FE2 3d1+ 0.0045 0.0107 0.0288 -0.0284 0.0141 0.0129 -0.0101 -0.0089 -0.1270 0.0658 51 FE2 3d1+ 0.0563 0.0195 0.1069 -0.1189 0.0242 -0.0338 0.0417 -0.0171 -0.1708 -0.0259 52 FE2 3d2+ 0.0148 -0.0016 -0.0071 0.0463 -0.0259 -0.0114 0.0286 -0.0146 -0.1319 -0.5157 53 FE2 3d2+ 0.0194 0.0041 0.0162 0.0206 -0.0144 -0.0080 0.0206 -0.0053 -0.0906 -0.1233 54 FE2 3d2+ -0.0037 0.0134 -0.0022 0.0692 0.0038 0.0721 -0.0774 0.0125 -0.0542 0.0376 55 FE2 4f0 0.0003 0.0013 0.0005 -0.0001 0.0000 0.0021 0.0012 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0002 57 FE2 4f2+ -0.0011 -0.0002 -0.0013 0.0021 -0.0010 -0.0005 0.0010 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0002 -0.0003 -0.0005 -0.0013 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0892 -0.0025 -0.0205 -0.0442 -0.0114 0.0358 -0.0085 -0.0034 0.0615 -0.0162 60 H1 1s 0.0059 0.0256 -0.0669 -0.0431 -0.0335 -0.0247 0.0542 -0.0117 0.0733 -0.0275 61 H23 1s -0.1584 0.0184 0.0223 0.0122 -0.0714 0.0245 0.0247 0.0032 -0.0557 0.0069 62 H23 1s -0.0654 0.0711 0.0410 0.0218 -0.0488 0.0533 -0.0683 0.0118 -0.0686 0.0265 63 O1 1s 0.0202 0.0056 -0.0326 -0.0310 -0.0117 0.0032 -0.0006 -0.0162 0.0541 -0.0297 64 O1 1s -0.0542 0.0013 0.0177 0.0577 0.0000 -0.0651 0.0590 0.0316 -0.0318 0.0537 65 O1 2px 0.1878 0.0028 -0.0565 -0.0930 -0.0223 0.0590 -0.0146 -0.0132 0.1537 -0.0361 66 O1 2px 0.1752 -0.0134 -0.0183 -0.0711 -0.0122 0.0782 -0.0283 -0.0159 0.1082 -0.0440 67 O1 2px 0.0686 -0.0279 0.0667 0.0140 0.0152 0.0742 -0.0736 0.0021 -0.0380 -0.0028 68 O1 2pz 0.0175 0.2432 0.3005 -0.0075 0.1252 0.1363 0.0890 0.0365 0.3071 0.0249 69 O1 2pz 0.0186 0.2037 0.2578 -0.0300 0.1005 0.0989 0.0812 0.0375 0.2306 0.0267 70 O1 2pz -0.1742 0.0478 -0.0111 0.1950 0.1694 0.2794 0.0419 0.0260 0.1233 0.0439 71 O1 3d0 -0.0052 -0.0007 -0.0016 0.0032 -0.0002 -0.0044 0.0002 -0.0010 -0.0050 0.0007 72 O1 3d1+ -0.0043 -0.0024 -0.0015 0.0032 0.0004 0.0012 -0.0010 0.0009 0.0006 0.0019 73 O1 3d2+ 0.0059 -0.0013 -0.0014 -0.0023 -0.0018 0.0025 0.0004 -0.0003 0.0034 -0.0014 74 O23 1s -0.0605 0.0319 0.0210 0.0123 -0.0412 0.0030 -0.0247 0.0167 -0.0450 0.0254 75 O23 1s 0.1094 -0.0205 -0.0116 -0.0128 0.1003 0.0196 -0.0471 -0.0335 0.0193 -0.0440 76 O23 2px 0.0745 -0.0506 -0.1935 -0.5401 0.3605 0.1675 -0.2534 -0.0724 0.0578 -0.0528 77 O23 2px 0.0688 -0.0203 -0.1451 -0.4444 0.3051 0.1456 -0.2340 -0.0756 0.0293 -0.0496 78 O23 2px 0.0560 0.0225 0.1048 -0.0365 0.1085 0.1530 -0.2430 0.0080 -0.1393 0.0398 79 O23 2py 0.3585 -0.0376 0.0532 0.2744 -0.0474 -0.1419 0.1161 0.0260 0.1253 0.0095 80 O23 2py 0.2931 0.0027 0.0466 0.2251 -0.0452 -0.1293 0.0639 0.0221 0.0860 0.0011 81 O23 2py 0.0406 0.0351 -0.0118 0.0171 -0.0204 -0.0732 0.0483 -0.0084 0.0293 -0.0254 82 O23 2pz 0.2725 0.2516 -0.3718 0.1601 0.1639 0.3542 0.3103 -0.0403 -0.2396 0.0305 83 O23 2pz 0.2185 0.1960 -0.3193 0.1473 0.1239 0.2995 0.2286 -0.0424 -0.1755 0.0239 84 O23 2pz -0.1763 0.1350 0.1350 0.0412 0.3859 0.3545 0.4287 -0.0165 -0.1534 -0.0097 85 O23 3d2- -0.0082 -0.0008 0.0024 0.0011 -0.0050 0.0020 0.0033 0.0013 -0.0032 0.0007 86 O23 3d1- 0.0000 0.0020 -0.0031 0.0010 -0.0010 0.0012 -0.0042 -0.0003 0.0015 0.0014 87 O23 3d0 0.0061 -0.0010 0.0014 -0.0017 0.0038 -0.0048 -0.0052 0.0010 0.0040 -0.0008 88 O23 3d1+ 0.0014 0.0016 0.0000 0.0032 -0.0022 -0.0014 0.0018 0.0022 -0.0002 0.0001 89 O23 3d2+ 0.0030 0.0004 -0.0008 0.0016 0.0015 -0.0025 0.0001 0.0017 0.0010 -0.0003 90 N12 1s 0.0180 0.0732 -0.0238 -0.0570 -0.0702 -0.0634 0.0085 -0.0035 -0.0048 -0.0068 91 N12 2px -0.0443 -0.1699 0.0609 0.1406 0.1721 0.1503 -0.0238 0.0044 0.0125 0.0235 92 N12 2px -0.0498 -0.1667 0.0390 0.2184 0.1719 0.2424 -0.1158 0.0361 0.0288 0.0493 93 N12 2py -0.0746 -0.2981 0.0980 0.2469 0.2993 0.2681 -0.0471 0.0267 0.0162 0.0339 94 N12 2py -0.0867 -0.2565 0.1180 0.2328 0.2854 0.2916 -0.0394 0.0299 0.0021 0.0572 95 N12 2pz -0.0619 -0.2474 0.0828 0.1980 0.2269 0.2279 -0.0359 0.0140 0.0138 0.0312 96 N12 2pz -0.0660 -0.2997 0.0912 0.2367 0.3100 0.2467 -0.0122 0.0300 0.0321 0.0531 97 N3 1s 0.0071 0.0255 -0.0059 0.0294 -0.0242 0.0275 -0.0832 0.0046 0.0032 0.0056 98 N3 2px 0.0201 0.0667 -0.0146 0.0750 -0.0727 0.0796 -0.2217 0.0152 0.0080 0.0122 99 N3 2px 0.0249 0.0237 -0.0044 0.1004 -0.0425 0.0841 -0.2432 0.0281 0.0080 0.0387 100 N3 2pz -0.0388 -0.1274 0.0280 -0.1611 0.1247 -0.1505 0.4442 -0.0318 -0.0150 -0.0389 101 N3 2pz -0.0349 -0.1599 0.0408 -0.1946 0.1664 -0.1922 0.5499 -0.0567 -0.0341 -0.0718 102 N45 1s -0.0806 0.0416 -0.0567 0.0245 -0.0002 0.0167 0.0231 0.0006 0.0501 0.0010 103 N45 2px 0.2002 -0.1018 0.1358 -0.0574 -0.0041 -0.0423 -0.0568 -0.0014 -0.1262 -0.0046 104 N45 2px 0.2240 -0.0566 0.2318 -0.1206 0.0030 -0.0531 -0.0495 -0.0050 -0.1914 -0.0079 105 N45 2py 0.3473 -0.1711 0.2535 -0.1080 -0.0025 -0.0714 -0.1039 -0.0008 -0.2178 0.0012 106 N45 2py 0.2942 -0.1255 0.1946 -0.0711 -0.0296 -0.0571 -0.1057 0.0016 -0.1929 0.0059 107 N45 2pz -0.2833 0.1331 -0.2077 0.0834 0.0021 0.0540 0.0791 0.0001 0.1794 0.0048 108 N45 2pz -0.3174 0.2106 -0.2344 0.1411 -0.0018 0.1096 0.1333 0.0047 0.2128 0.0023 109 N6 1s -0.0111 0.0392 0.0406 -0.0131 0.0123 0.0176 0.0015 -0.0007 -0.0529 0.0013 110 N6 2px -0.0519 0.1933 0.2079 -0.0630 0.0636 0.0896 0.0057 -0.0020 -0.2620 0.0083 111 N6 2px -0.0177 0.1781 0.2495 -0.0680 0.0816 0.1002 -0.0035 -0.0011 -0.2908 0.0136 112 N6 2pz -0.0336 0.1339 0.1523 -0.0434 0.0427 0.0595 0.0020 -0.0004 -0.1863 0.0059 113 N6 2pz -0.0354 0.1683 0.1583 -0.0603 0.0521 0.0757 0.0327 -0.0026 -0.2049 0.0024 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1979 -0.1740 -0.1608 -0.1421 -0.1324 -0.1045 -0.0893 Occ. No. 0.9882 1.0145 1.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0064 -0.0173 -0.0009 -0.0002 0.0002 0.0004 -0.0244 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0173 -0.0371 -0.0010 0.0029 0.0004 0.0025 -0.0540 3 FE1 1s -0.0044 -0.0114 -0.0007 0.0007 -0.0399 -0.0065 -0.0123 0.0016 -0.0066 -0.0519 4 FE1 1s 0.0102 0.0406 -0.0080 -0.0259 0.3510 0.0636 0.1080 -0.0673 0.1303 0.6264 5 FE1 1s 0.0351 0.0052 0.0611 -1.7367 -2.0005 -0.4883 0.5168 0.2915 -3.3569 -0.2437 6 FE1 1s 0.0090 0.0055 0.0030 -0.0844 0.6440 0.0253 -0.7473 -0.0879 -3.5546 -1.9674 7 FE1 2px 0.0016 -0.0003 -0.0002 0.0001 0.0000 0.0018 -0.0001 -0.0021 0.0004 0.0005 8 FE1 2px 0.0114 -0.0023 -0.0012 0.0007 -0.0002 0.0128 -0.0010 -0.0151 0.0032 0.0039 9 FE1 2px -0.0025 -0.0006 -0.0018 0.0011 0.0040 -0.0104 -0.0023 -0.0006 0.0037 0.0066 10 FE1 2px -0.0277 -0.0011 0.0411 -0.0088 -0.0385 0.2736 0.0065 -0.0544 -0.0128 -0.0598 11 FE1 2px 0.0294 -0.0034 -0.0129 -0.0508 0.0129 0.1264 -0.3169 2.1995 0.0192 -0.0966 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0008 -0.0003 0.0033 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0082 -0.0056 -0.0023 0.0240 0.0025 -0.0189 0.0038 14 FE1 2pz 0.0002 0.0018 0.0007 -0.0114 0.0169 0.0019 -0.0103 -0.0021 0.0007 0.0271 15 FE1 2pz -0.0058 -0.0454 -0.0010 0.0503 -0.1996 -0.0382 0.1855 0.0645 -0.1218 -0.3334 16 FE1 2pz -0.0190 -0.0140 -0.0139 0.5992 0.8586 0.2328 -1.2669 -0.2470 2.5378 1.2048 17 FE1 3d0 -0.0302 0.0553 0.0066 0.0000 -0.0202 -0.0043 0.0228 0.0039 -0.0204 -0.0268 18 FE1 3d0 -0.0031 0.0313 0.0038 0.0145 -0.0026 -0.0044 0.0118 0.0018 0.0067 -0.0182 19 FE1 3d0 -0.0167 0.0186 -0.0096 0.0916 0.1433 0.0732 0.0251 -0.0254 -0.0022 0.1219 20 FE1 3d1+ -0.6474 -0.0260 -0.0124 -0.0004 0.0033 -0.0088 -0.0071 -0.0206 0.0064 0.0062 21 FE1 3d1+ -0.2032 -0.0104 -0.0060 -0.0004 0.0022 -0.0163 -0.0062 0.0022 0.0037 0.0027 22 FE1 3d1+ 0.0791 0.0045 -0.0503 0.0103 0.0221 -0.0396 0.1056 -0.3769 -0.0251 0.0878 23 FE1 3d2+ 0.1474 0.0010 -0.0208 -0.0006 -0.0029 0.0150 0.0062 -0.0016 -0.0049 -0.0016 24 FE1 3d2+ 0.0395 -0.0005 0.0000 -0.0013 -0.0058 0.0056 0.0003 -0.0104 -0.0024 -0.0112 25 FE1 3d2+ -0.0290 0.0045 -0.0441 0.0041 0.0463 0.0765 0.0130 0.2084 0.0021 0.1429 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0001 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 30 FE2 1s 0.0018 0.0021 -0.0018 0.0171 -0.0125 0.0004 -0.0115 0.0008 0.0139 -0.0316 31 FE2 1s 0.0037 0.0037 -0.0038 0.0423 -0.0280 0.0002 -0.0214 0.0023 0.0313 -0.0748 32 FE2 1s 0.0030 0.0082 -0.0026 0.0235 -0.0276 0.0034 -0.0430 0.0001 0.0324 -0.0594 33 FE2 1s -0.0138 -0.0563 0.0136 -0.2697 0.1540 0.0060 0.1435 -0.0163 -0.2742 0.4785 34 FE2 1s -0.0394 -0.0024 -0.0606 1.4720 1.6483 0.5086 -1.3760 -0.3245 2.7789 2.6037 35 FE2 1s -0.0058 -0.0042 -0.0040 -0.5214 0.1481 0.0107 1.1012 0.0787 3.9496 0.3136 36 FE2 2px 0.0002 -0.0003 0.0023 -0.0002 -0.0005 0.0035 -0.0001 0.0000 -0.0003 0.0000 37 FE2 2px 0.0012 -0.0021 0.0171 -0.0012 -0.0037 0.0256 -0.0008 0.0000 -0.0025 -0.0003 38 FE2 2px -0.0003 0.0005 -0.0103 -0.0020 -0.0012 -0.0046 -0.0050 0.0113 -0.0008 0.0003 39 FE2 2px 0.0245 0.0086 -0.0371 0.0367 0.0206 0.1471 0.0992 -0.2192 0.0138 -0.0244 40 FE2 2px -0.0107 -0.0050 0.0762 -0.0304 -0.0001 -1.7243 -0.0239 -1.3833 0.0034 0.0240 41 FE2 2pz -0.0001 -0.0004 0.0000 -0.0019 -0.0021 -0.0002 -0.0012 -0.0003 -0.0006 -0.0007 42 FE2 2pz -0.0005 -0.0030 -0.0001 -0.0143 -0.0155 -0.0012 -0.0086 -0.0024 -0.0048 -0.0052 43 FE2 2pz 0.0021 0.0055 0.0005 0.0317 0.0013 -0.0021 0.0140 0.0006 0.0183 -0.0301 44 FE2 2pz -0.0120 -0.0509 -0.0038 -0.3568 -0.1009 0.0301 -0.2803 0.0021 -0.1620 0.2765 45 FE2 2pz -0.0083 -0.0052 -0.0124 1.3087 1.3206 0.0679 0.8129 0.0200 1.9499 0.6278 46 FE2 3d0 -0.2877 -0.7625 -0.0745 0.0203 0.0158 -0.0011 0.0171 0.0000 0.0214 0.0020 47 FE2 3d0 -0.0725 -0.2101 -0.0192 0.0007 -0.0032 0.0012 0.0128 -0.0028 0.0012 0.0037 48 FE2 3d0 0.0126 -0.0144 0.0301 -0.1451 -0.1113 -0.0815 0.0562 0.1125 -0.2337 -0.0865 49 FE2 3d1+ 0.2305 -0.2796 0.7828 0.0028 0.0025 -0.0180 0.0024 -0.0210 0.0042 0.0007 50 FE2 3d1+ 0.0575 -0.0731 0.1535 0.0001 -0.0011 0.0134 0.0009 -0.0050 -0.0004 -0.0030 51 FE2 3d1+ 0.0259 0.0114 -0.1211 -0.0169 -0.0106 -0.2483 0.0391 -0.2470 -0.0361 -0.0134 52 FE2 3d2+ -0.4680 0.3675 0.4392 0.0003 -0.0010 0.0102 0.0007 -0.0058 -0.0011 0.0042 53 FE2 3d2+ -0.1037 0.0945 0.0796 -0.0030 -0.0050 0.0110 -0.0001 0.0071 -0.0042 -0.0057 54 FE2 3d2+ -0.0111 -0.0018 -0.0488 0.0263 0.0412 -0.1422 -0.0028 -0.1764 0.0415 0.0878 55 FE2 4f0 0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0004 59 H1 1s 0.0135 -0.0114 0.0276 -0.0074 0.0181 -0.0044 0.0193 0.0088 -0.0173 0.0355 60 H1 1s 0.0249 -0.0057 0.0449 0.0378 -0.0586 -0.0651 -0.0445 0.0014 0.0698 -0.1598 61 H23 1s -0.0235 -0.0143 -0.0302 -0.0155 0.0311 0.0034 0.0353 -0.0046 -0.0308 0.0738 62 H23 1s -0.0264 -0.0006 -0.0446 0.0983 -0.0693 0.0368 -0.0110 -0.0022 0.1317 -0.3199 63 O1 1s 0.0251 -0.0046 0.0453 -0.0233 0.0417 -0.0337 0.0300 0.0240 -0.0226 0.0521 64 O1 1s -0.0383 0.0058 -0.0562 0.0794 -0.1355 0.1800 -0.0796 -0.1054 0.0820 -0.2100 65 O1 2px 0.0273 -0.0204 0.0709 0.0187 -0.0263 0.0513 -0.0075 -0.0399 0.0156 -0.0148 66 O1 2px 0.0343 -0.0228 0.0692 -0.0103 -0.0294 0.1047 -0.0342 -0.0744 0.0089 0.0081 67 O1 2px 0.0051 -0.0018 -0.0075 -0.1520 0.1940 0.3722 0.1575 -0.0607 -0.2392 0.5477 68 O1 2pz -0.0487 0.0478 0.1095 -0.0190 -0.0059 -0.0386 0.0287 -0.0471 -0.0039 0.0199 69 O1 2pz -0.0510 0.0437 0.0937 -0.0237 -0.0003 -0.0508 0.0561 -0.0617 -0.0134 0.0412 70 O1 2pz -0.0488 0.0156 0.0487 0.1851 0.1531 -0.1387 -0.1749 -0.5300 0.2658 0.0374 71 O1 3d0 -0.0009 0.0007 -0.0021 -0.0008 0.0005 -0.0037 -0.0019 0.0018 0.0006 0.0002 72 O1 3d1+ -0.0022 0.0003 0.0024 0.0010 0.0012 0.0006 -0.0007 0.0014 0.0008 0.0000 73 O1 3d2+ 0.0013 -0.0011 0.0024 0.0013 -0.0021 0.0032 -0.0010 -0.0021 0.0005 -0.0010 74 O23 1s -0.0301 -0.0058 -0.0452 -0.0439 0.0746 0.0321 0.0629 -0.0169 -0.0404 0.1129 75 O23 1s 0.0497 0.0198 0.0566 0.1512 -0.2213 -0.1713 -0.2198 0.0844 0.1773 -0.4108 76 O23 2px -0.0556 0.0624 0.0271 -0.0148 0.0044 0.0880 0.0141 -0.0565 -0.0109 -0.0068 77 O23 2px -0.0484 0.0634 0.0198 0.0127 -0.0019 0.0487 0.0337 -0.0392 -0.0010 -0.0537 78 O23 2px -0.0351 0.0199 -0.0835 0.2487 -0.0309 0.6159 0.2020 -0.2424 0.2085 -0.2870 79 O23 2py 0.0850 -0.0071 0.0704 -0.0259 0.0427 0.0109 0.0339 -0.0060 -0.0238 0.0583 80 O23 2py 0.0958 -0.0007 0.0685 0.0298 0.0385 0.0745 0.1152 -0.0441 -0.0146 0.0122 81 O23 2py 0.0390 0.0026 0.0325 0.2771 -0.3487 -0.0038 -0.0589 0.0555 0.3050 -1.3214 82 O23 2pz 0.0846 0.0630 -0.0961 -0.0403 -0.0152 0.0302 0.0562 0.0484 -0.0196 0.0381 83 O23 2pz 0.0810 0.0546 -0.0828 -0.0551 -0.0120 0.0291 0.0879 0.0608 -0.0346 0.0728 84 O23 2pz 0.0246 0.0355 -0.1005 0.2773 0.2382 0.5140 -0.4267 0.3416 0.4019 0.0813 85 O23 3d2- -0.0010 -0.0014 -0.0024 0.0020 -0.0028 -0.0039 -0.0027 0.0022 0.0008 -0.0019 86 O23 3d1- -0.0024 -0.0012 0.0020 -0.0018 -0.0019 -0.0004 -0.0003 0.0004 -0.0004 0.0003 87 O23 3d0 0.0013 0.0003 0.0022 -0.0014 0.0002 0.0040 -0.0027 -0.0023 0.0009 0.0010 88 O23 3d1+ -0.0006 -0.0003 0.0011 -0.0012 -0.0011 0.0010 0.0004 0.0029 -0.0008 0.0000 89 O23 3d2+ 0.0022 0.0001 0.0009 -0.0012 0.0018 -0.0006 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0088 -0.0310 0.0037 0.0248 -0.0047 -0.0130 -0.0357 91 N12 2px -0.0262 0.0065 0.0037 -0.0106 0.0197 -0.0222 0.0041 0.0645 -0.0069 0.0285 92 N12 2px -0.0585 0.0053 0.0176 0.0027 -0.0114 -0.0022 0.0532 -0.0047 -0.0442 -0.0082 93 N12 2py -0.0368 0.0117 0.0047 -0.0170 0.0295 -0.0001 0.0255 -0.0398 -0.0132 0.0726 94 N12 2py -0.0661 0.0127 -0.0096 0.0098 0.0155 0.0300 0.1484 -0.1389 -0.0881 0.1548 95 N12 2pz -0.0325 0.0101 0.0038 -0.0054 0.0447 0.0084 -0.0729 -0.0241 0.0783 0.0920 96 N12 2pz -0.0550 0.0124 0.0138 -0.0131 0.0121 0.0039 -0.0322 -0.0764 0.0765 0.0837 97 N3 1s -0.0098 -0.0008 0.0010 0.0045 -0.0128 -0.0082 0.0063 0.0096 -0.0035 -0.0161 98 N3 2px -0.0223 -0.0011 0.0024 0.0071 0.0033 -0.0074 -0.0374 0.0007 0.0326 0.0140 99 N3 2px -0.0528 -0.0010 0.0028 -0.0062 0.0349 0.0175 -0.0838 -0.1478 0.0914 0.0631 100 N3 2pz 0.0618 0.0046 -0.0044 -0.0108 0.0193 0.0139 0.0039 0.0071 0.0087 0.0532 101 N3 2pz 0.1042 0.0070 -0.0142 -0.0241 0.0017 0.0080 0.0492 0.0724 -0.0264 0.0652 102 N45 1s 0.0002 0.0021 0.0198 0.0446 -0.0005 0.0139 0.0085 0.0053 0.0233 -0.0398 103 N45 2px -0.0007 -0.0006 -0.0569 -0.0153 0.0274 -0.0978 0.0203 -0.0351 -0.0068 0.0294 104 N45 2px 0.0138 -0.0026 -0.1019 0.0333 0.0569 -0.1011 0.1181 -0.0307 0.0069 -0.0210 105 N45 2py 0.0025 -0.0084 -0.0966 -0.0275 0.0367 0.0454 0.0382 0.0439 -0.0346 0.0973 106 N45 2py -0.0001 -0.0079 -0.1011 0.0714 0.1040 0.1298 0.1747 0.1445 -0.0165 0.1662 107 N45 2pz 0.0020 0.0111 0.0807 0.0930 0.0407 -0.0052 0.0745 0.0165 0.1070 -0.0605 108 N45 2pz -0.0037 0.0011 0.1229 0.0322 -0.0582 -0.0443 -0.0410 0.0662 0.1614 -0.2274 109 N6 1s 0.0016 0.0030 -0.0201 0.0228 0.0019 -0.0150 0.0041 -0.0001 0.0136 -0.0193 110 N6 2px 0.0085 0.0124 -0.1119 0.0153 -0.0205 -0.0057 -0.0243 0.0174 0.0180 -0.0464 111 N6 2px 0.0097 0.0179 -0.1577 -0.0225 -0.0470 0.1129 -0.1027 0.0574 0.0265 -0.0535 112 N6 2pz 0.0058 0.0137 -0.0794 0.0485 0.0236 0.0018 0.0462 0.0010 0.0551 -0.0388 113 N6 2pz 0.0132 0.0114 -0.1088 0.0284 -0.0065 0.0413 0.0389 0.0152 0.0780 -0.1110 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0766 -0.0552 -0.0395 -0.0292 -0.0237 -0.0198 -0.0042 0.0076 0.0128 0.0375 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0020 -0.0021 -0.0017 -0.0026 0.0057 -0.0075 0.0032 0.0168 0.0166 -0.0009 2 FE1 1s 0.0040 -0.0042 -0.0005 -0.0029 0.0126 -0.0160 0.0020 0.0397 0.0159 0.0054 3 FE1 1s 0.0056 -0.0063 -0.0166 -0.0180 0.0107 -0.0176 0.0244 0.0300 0.1196 -0.0310 4 FE1 1s -0.1198 0.0040 0.3799 0.1337 0.5706 -0.0663 0.3480 0.7209 -2.0997 0.4237 5 FE1 1s -0.2383 0.5120 3.7600 0.2606 -2.8053 0.0515 -0.4150 -4.8557 -1.0717 -2.8608 6 FE1 1s 0.1739 0.3747 1.8532 0.3958 -0.6436 0.1272 -0.5908 -1.6702 -0.8974 -0.6274 7 FE1 2px 0.0023 0.0001 0.0007 -0.0008 -0.0012 0.0027 -0.0015 0.0007 0.0000 -0.0014 8 FE1 2px 0.0167 0.0007 0.0051 -0.0059 -0.0087 0.0194 -0.0111 0.0050 0.0000 -0.0104 9 FE1 2px 0.0194 -0.0033 0.0039 -0.0159 0.0017 0.0083 0.0027 -0.0110 -0.0084 0.0057 10 FE1 2px -0.5059 -0.1270 -0.0484 0.4030 0.0030 0.1182 -0.0873 0.0401 0.0315 -0.0351 11 FE1 2px 0.1668 1.1385 -0.0067 0.2428 -0.4569 0.4942 -0.3942 1.0871 0.3918 -0.9994 12 FE1 2pz -0.0008 -0.0007 0.0000 -0.0006 -0.0006 -0.0030 0.0037 0.0084 -0.0037 -0.0010 13 FE1 2pz -0.0055 -0.0052 0.0003 -0.0041 -0.0041 -0.0220 0.0265 0.0610 -0.0268 -0.0072 14 FE1 2pz -0.0088 -0.0038 0.0060 0.0033 -0.0403 -0.0209 0.0157 -0.0145 0.0052 -0.0155 15 FE1 2pz 0.0831 0.0065 -0.3159 -0.1574 0.2392 0.2767 -0.5453 0.2884 0.6750 0.2554 16 FE1 2pz -0.1703 -0.3785 -1.2465 -0.2831 1.2601 -0.3225 1.3430 3.4606 0.7124 1.5400 17 FE1 3d0 0.0037 -0.0001 0.0017 -0.0001 0.0308 -0.0090 0.0773 0.0265 0.0801 0.0170 18 FE1 3d0 0.0029 0.0017 0.0198 0.0022 0.0248 -0.0080 0.0868 0.0079 -0.0058 -0.0223 19 FE1 3d0 0.0214 0.0123 -0.3430 0.2273 -0.5058 -0.1226 -0.4347 -0.9698 0.0376 0.0955 20 FE1 3d1+ -0.0163 -0.0239 0.0034 0.0188 -0.0164 0.0625 -0.0048 -0.0074 -0.0077 0.0079 21 FE1 3d1+ 0.0145 0.0031 0.0021 0.0064 -0.0230 0.0405 -0.0035 0.0037 0.0035 0.0054 22 FE1 3d1+ 0.1482 -0.0286 -0.0231 0.0252 0.3168 -0.1892 0.1782 -0.2635 -0.2266 0.1813 23 FE1 3d2+ 0.0143 0.0156 -0.0017 0.0019 -0.0229 0.0384 0.0102 0.0244 0.0128 -0.0104 24 FE1 3d2+ -0.0174 -0.0227 0.0038 -0.0059 -0.0308 0.0291 -0.0057 0.0242 0.0239 -0.0102 25 FE1 3d2+ 0.3427 0.5020 -0.0783 0.3411 0.3133 -0.0935 0.1606 -0.1225 -0.2617 0.0904 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0010 -0.0020 -0.0007 0.0007 0.0006 27 FE1 4f1+ -0.0005 -0.0006 0.0001 -0.0003 0.0003 -0.0003 -0.0004 0.0003 0.0000 -0.0011 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0006 0.0003 -0.0014 0.0002 -0.0008 0.0001 0.0009 29 FE1 4f3+ -0.0001 0.0000 0.0005 -0.0001 0.0006 -0.0002 -0.0008 0.0000 -0.0012 0.0001 30 FE2 1s -0.0005 -0.0013 0.0072 0.0063 -0.0324 -0.0045 -0.0364 0.0108 0.0438 0.0952 31 FE2 1s 0.0004 -0.0038 0.0093 0.0132 -0.0751 -0.0112 -0.0725 0.0242 0.0790 0.1971 32 FE2 1s -0.0077 0.0002 0.0449 0.0205 -0.0735 -0.0081 -0.1279 0.0268 0.1869 0.3084 33 FE2 1s -0.0369 -0.0452 -0.2337 0.0336 -0.2221 -0.3417 1.4013 -0.0127 -2.3967 -2.3464 34 FE2 1s -0.2233 -0.5547 -3.3654 -0.2841 1.9400 -0.3378 -0.0737 4.8530 4.1768 4.2917 35 FE2 1s 0.1162 -0.3402 -2.0548 -0.4130 1.0281 0.1168 0.4690 1.4573 0.5126 0.3728 36 FE2 2px 0.0019 0.0000 0.0003 -0.0031 -0.0039 0.0035 -0.0014 0.0034 0.0027 -0.0045 37 FE2 2px 0.0141 0.0002 0.0022 -0.0226 -0.0288 0.0260 -0.0105 0.0251 0.0199 -0.0332 38 FE2 2px 0.0067 0.0057 -0.0013 0.0097 -0.0181 0.0185 -0.0088 0.0197 0.0105 -0.0231 39 FE2 2px -0.3525 -0.3367 0.0201 -0.1180 0.3675 -0.3188 0.2122 -0.4763 -0.2478 0.5443 40 FE2 2px 1.0603 -0.4007 0.2445 -1.5594 -0.5333 -0.3533 -0.2216 0.0341 0.3155 -0.1087 41 FE2 2pz 0.0014 0.0005 -0.0020 -0.0019 0.0101 0.0041 -0.0002 -0.0031 0.0027 -0.0052 42 FE2 2pz 0.0101 0.0037 -0.0146 -0.0138 0.0744 0.0305 -0.0016 -0.0229 0.0202 -0.0382 43 FE2 2pz 0.0084 0.0026 -0.0035 0.0017 0.0117 0.0069 0.0112 -0.0429 -0.0304 -0.0254 44 FE2 2pz -0.1785 -0.0803 0.1067 0.0288 -0.6074 -0.2997 -0.0902 1.1677 0.2226 0.8704 45 FE2 2pz 0.1903 -0.3196 -2.8584 -0.6752 2.1938 0.5922 -0.5839 2.0189 1.4335 1.0634 46 FE2 3d0 -0.0040 0.0096 0.0719 0.0133 0.0104 -0.0016 0.0257 -0.0288 0.0229 -0.0019 47 FE2 3d0 0.0025 0.0063 0.0368 0.0090 0.0656 0.0010 0.0500 0.0102 -0.0471 -0.0190 48 FE2 3d0 -0.0693 -0.1207 -0.4433 -0.3946 -0.7132 0.1640 -1.1163 0.9584 0.9213 0.5201 49 FE2 3d1+ 0.0012 0.0497 -0.0032 0.0083 0.0057 -0.0119 0.0051 -0.0052 -0.0063 0.0130 50 FE2 3d1+ -0.0333 0.0057 -0.0061 0.0104 -0.0021 0.0035 -0.0006 0.0006 0.0037 -0.0116 51 FE2 3d1+ 0.0171 -0.2956 0.0930 -0.2697 0.0473 -0.0146 -0.0956 0.0499 0.0869 -0.0908 52 FE2 3d2+ 0.0442 -0.0327 0.0069 -0.0118 0.0000 -0.0068 -0.0076 0.0043 -0.0002 -0.0029 53 FE2 3d2+ -0.0168 -0.0291 0.0073 -0.0045 -0.0017 0.0102 -0.0113 0.0105 0.0109 -0.0071 54 FE2 3d2+ 0.4092 0.2996 -0.0924 0.0632 0.0065 -0.2422 0.1566 -0.2148 -0.1024 0.1961 55 FE2 4f0 -0.0007 0.0005 0.0021 0.0007 0.0006 -0.0003 0.0013 0.0003 -0.0015 -0.0008 56 FE2 4f1+ -0.0012 0.0006 0.0003 -0.0018 -0.0012 0.0009 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0011 -0.0014 0.0007 -0.0014 -0.0008 0.0006 0.0003 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0015 0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0009 0.0006 59 H1 1s -0.0318 -0.0490 -0.0117 0.0033 -0.0154 0.0140 0.0199 0.0146 -0.0801 -0.0167 60 H1 1s 0.3015 0.2756 0.0434 -0.1420 -0.1276 -0.0985 0.0679 0.1779 -0.2267 -0.2246 61 H23 1s 0.0108 0.0390 -0.0261 -0.0045 -0.0442 -0.0517 -0.0026 0.0541 -0.1218 -0.0543 62 H23 1s -0.2320 -0.2720 0.0571 0.1319 0.0878 0.0497 0.2848 0.0674 -0.5589 -0.3246 63 O1 1s -0.0462 -0.0378 0.0002 0.0281 0.0108 -0.0115 0.0467 -0.0167 -0.0451 -0.0083 64 O1 1s 0.0466 0.0353 0.0172 -0.0423 -0.0431 0.0498 -0.1210 0.0645 0.1454 0.0398 65 O1 2px 0.0815 0.1165 0.0205 -0.0116 0.0453 -0.0454 0.0148 -0.0224 0.0659 -0.0570 66 O1 2px 0.0362 0.1304 0.0221 -0.0016 0.0452 -0.0807 -0.0304 -0.0594 0.1910 -0.0385 67 O1 2px -1.5824 -1.5775 -0.1539 0.7053 -0.0420 0.2603 0.3047 -0.1916 -0.9118 0.7937 68 O1 2pz -0.0159 0.0180 0.0495 0.0638 0.0849 0.0343 -0.0214 0.0506 -0.0381 -0.0585 69 O1 2pz -0.0137 0.0184 0.0784 0.0720 0.2108 0.0573 -0.0138 0.0832 -0.0900 -0.0623 70 O1 2pz 0.2241 -0.3442 -0.3924 -0.4498 -0.6653 -0.7599 0.5142 -1.1710 0.1172 0.3547 71 O1 3d0 -0.0020 0.0015 -0.0001 0.0017 0.0022 -0.0028 0.0008 -0.0033 0.0009 0.0027 72 O1 3d1+ 0.0003 -0.0011 -0.0013 -0.0007 -0.0028 -0.0026 0.0038 -0.0061 -0.0026 -0.0054 73 O1 3d2+ 0.0016 0.0016 -0.0012 -0.0031 -0.0026 -0.0006 -0.0004 0.0039 -0.0085 -0.0055 74 O23 1s 0.0201 0.0372 0.0122 -0.0255 -0.0401 -0.0164 0.0378 0.0353 -0.0465 -0.0995 75 O23 1s 0.0405 -0.0286 0.0145 0.0632 0.1143 0.0345 -0.0690 -0.0915 0.0988 0.4004 76 O23 2px -0.0831 0.0409 -0.0162 -0.0992 -0.1070 -0.0520 -0.1129 0.0987 0.0139 -0.0408 77 O23 2px -0.1133 0.0490 -0.0117 -0.1479 -0.1475 -0.0883 -0.1488 0.1817 -0.0367 -0.1222 78 O23 2px -0.1027 -0.2435 -0.2131 1.4341 1.7509 0.3454 1.1933 -1.6999 -0.6010 0.9631 79 O23 2py 0.1121 0.0865 -0.0467 0.0420 -0.0558 -0.0849 -0.0477 0.0573 -0.0884 0.1167 80 O23 2py 0.0965 0.1022 -0.0479 0.0778 0.0392 -0.1213 0.0068 0.0841 -0.2921 0.1409 81 O23 2py -1.2276 -1.4472 0.2913 -0.1417 0.7783 0.9598 0.0161 -0.6504 1.1405 -0.6443 82 O23 2pz 0.0131 -0.0038 0.1141 -0.0954 0.1487 0.0092 0.0101 0.0396 -0.0636 -0.0482 83 O23 2pz 0.0137 0.0093 0.1757 -0.1408 0.3190 0.0613 0.0099 0.1040 -0.1233 -0.0369 84 O23 2pz -0.1355 0.3069 -0.9839 1.4451 -1.0756 -0.3302 0.5036 -0.8835 0.2618 -0.9045 85 O23 3d2- -0.0032 -0.0039 -0.0029 0.0025 -0.0005 -0.0022 0.0012 0.0024 -0.0155 -0.0042 86 O23 3d1- 0.0016 -0.0033 0.0037 -0.0011 0.0064 -0.0007 -0.0078 0.0055 0.0021 0.0146 87 O23 3d0 0.0020 -0.0010 0.0017 -0.0012 -0.0012 0.0047 -0.0005 -0.0012 0.0040 -0.0008 88 O23 3d1+ -0.0027 0.0046 0.0009 -0.0030 0.0012 0.0066 0.0002 0.0034 0.0018 0.0108 89 O23 3d2+ -0.0032 -0.0019 0.0017 -0.0013 0.0006 -0.0013 -0.0018 -0.0013 0.0104 0.0026 90 N12 1s 0.0054 -0.0033 0.0041 0.0011 0.0150 -0.0006 -0.0023 0.0665 -0.0295 0.0107 91 N12 2px -0.0546 -0.0138 -0.0164 -0.0711 0.0533 -0.2203 0.0348 -0.1574 0.0164 0.1031 92 N12 2px -0.2999 -0.2061 -0.0927 -0.1975 0.0640 -0.6098 -0.0185 -0.4708 0.1292 0.3897 93 N12 2py 0.0195 0.0014 -0.0281 0.0741 -0.0784 0.1444 0.1119 -0.0667 0.0478 0.0396 94 N12 2py 0.1501 0.1186 -0.2040 0.3294 -0.1562 0.4029 0.2905 -0.2602 0.0834 0.2859 95 N12 2pz -0.0331 -0.0180 0.0463 -0.0274 0.0200 -0.0149 -0.2376 -0.1657 -0.0848 -0.1074 96 N12 2pz -0.0833 -0.0504 0.1529 -0.0966 0.0969 -0.0079 -0.6308 -0.4435 -0.1953 -0.4681 97 N3 1s 0.0001 0.0014 0.0017 -0.0037 0.0123 -0.0075 0.0034 0.0245 -0.0187 0.0146 98 N3 2px 0.0148 0.0146 0.0164 0.0220 0.0022 0.0865 -0.0401 -0.0827 -0.0640 0.1109 99 N3 2px -0.0020 0.0242 0.0871 0.0986 0.0799 0.2291 -0.0148 -0.2728 -0.2335 0.3506 100 N3 2pz 0.0161 0.0316 0.0046 0.0134 -0.0430 0.0699 -0.0614 -0.0852 -0.0055 -0.0176 101 N3 2pz 0.0766 0.1033 0.0347 0.0278 -0.0387 0.2035 -0.1148 -0.2211 -0.0247 -0.0644 102 N45 1s 0.0008 -0.0116 -0.0016 0.0060 -0.0740 -0.0141 -0.0095 0.0057 -0.0156 0.0250 103 N45 2px -0.1836 0.1705 0.0039 0.2203 0.0908 -0.0570 -0.0273 0.0207 0.0376 -0.0855 104 N45 2px -0.6972 0.3843 0.0081 0.6233 0.2348 -0.1328 -0.1746 0.0517 0.1318 -0.3071 105 N45 2py 0.1083 -0.1355 0.1008 0.0309 0.0819 -0.0059 0.0186 0.0063 0.0206 -0.1235 106 N45 2py 0.4398 -0.3285 0.2142 0.0238 0.1081 -0.0628 0.0150 -0.0919 -0.0141 -0.3833 107 N45 2pz 0.0649 -0.0696 0.2560 0.1444 -0.1785 -0.1190 -0.0399 0.0237 0.0780 0.0527 108 N45 2pz 0.1138 -0.2517 0.6610 0.4446 -1.3140 -0.4654 -0.5463 0.4291 0.7162 0.3286 109 N6 1s -0.0024 0.0057 -0.0016 0.0116 -0.0236 -0.0157 0.0022 -0.0069 -0.0222 0.0284 110 N6 2px 0.0123 -0.0453 -0.0553 0.1589 -0.0092 -0.0677 -0.0543 0.0038 0.0054 0.0579 111 N6 2px 0.0320 -0.1126 -0.1438 0.5215 0.0980 -0.2965 -0.0525 -0.0514 -0.0445 0.3613 112 N6 2pz -0.0981 0.0887 0.1233 -0.0733 -0.0857 0.0340 0.0607 -0.0290 -0.0187 0.0732 113 N6 2pz -0.3033 0.2287 0.3296 -0.2752 -0.4819 0.0535 0.0695 -0.0071 0.0410 0.4420 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0496 0.0765 0.0879 0.1168 0.1223 0.1566 0.1606 0.1958 0.2059 0.2176 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0347 -0.0073 -0.0650 0.0032 0.0818 -0.0114 0.0354 -0.0064 0.0103 -0.0083 2 FE1 1s -0.0682 -0.0143 -0.1245 0.0153 0.1599 -0.0062 0.0469 0.0029 0.0146 -0.0140 3 FE1 1s -0.1124 -0.0277 -0.2338 -0.0316 0.2765 -0.1122 0.2250 -0.0866 0.0591 -0.0389 4 FE1 1s 0.8028 0.7135 1.8346 1.2172 -0.3878 1.7645 -2.8289 0.2529 -0.3900 0.1777 5 FE1 1s -1.2370 4.4211 5.2979 5.1254 6.6899 -2.5060 6.2153 3.7345 3.0540 -2.2887 6 FE1 1s -0.1173 0.5099 0.5460 0.5125 0.4089 -0.1763 0.5139 0.3219 0.0571 -0.1006 7 FE1 2px 0.0021 0.0046 -0.0028 0.0029 0.0007 -0.0145 -0.0081 -0.0024 -0.0058 -0.0006 8 FE1 2px 0.0154 0.0331 -0.0200 0.0207 0.0050 -0.1053 -0.0592 -0.0172 -0.0420 -0.0043 9 FE1 2px 0.0129 0.0326 -0.0290 0.0274 -0.0043 -0.0805 -0.0457 -0.0111 -0.0449 -0.0204 10 FE1 2px -0.2025 -0.8151 0.6314 -0.3875 0.1971 1.0674 0.6503 0.0757 0.7143 0.3349 11 FE1 2px -0.3703 0.3268 0.6874 -0.6355 0.4323 -0.7755 -0.5099 0.1750 0.0048 -0.4894 12 FE1 2pz -0.0006 -0.0003 -0.0025 -0.0021 -0.0001 -0.0064 0.0129 0.0003 -0.0006 -0.0002 13 FE1 2pz -0.0042 -0.0023 -0.0185 -0.0154 -0.0010 -0.0464 0.0942 0.0021 -0.0043 -0.0013 14 FE1 2pz -0.0201 0.0151 0.0024 0.0115 0.0272 -0.0463 0.0948 0.0401 -0.0120 -0.0040 15 FE1 2pz 0.2812 -0.6416 -0.1321 -0.9073 -1.7307 0.3334 -1.1950 -0.7437 0.3629 0.1825 16 FE1 2pz 0.5365 -1.4790 -1.6500 -1.5129 -1.5052 0.5791 -1.5816 -1.2217 -0.5824 0.4877 17 FE1 3d0 -0.0085 0.0180 0.0216 0.0270 0.0471 0.0299 -0.0399 -0.0927 0.0249 -0.0090 18 FE1 3d0 0.0137 0.0523 0.0711 0.0510 0.0511 0.0244 -0.0273 -0.1257 0.0278 -0.0092 19 FE1 3d0 -0.4870 -0.2129 -0.9574 -0.0186 0.2869 -0.1561 0.5706 3.2198 -1.3037 0.1894 20 FE1 3d1+ 0.0190 -0.0007 -0.0011 -0.0051 0.0043 -0.0512 -0.0198 -0.0044 0.0038 -0.0320 21 FE1 3d1+ 0.0208 0.0083 0.0008 -0.0291 0.0079 0.0234 0.0243 -0.0027 0.0479 -0.0263 22 FE1 3d1+ -0.2951 -0.0679 0.0060 0.0852 -0.0949 0.1507 -0.0637 -0.0188 -0.2829 -0.3067 23 FE1 3d2+ 0.0084 0.0156 -0.0018 0.0017 -0.0014 0.0234 0.0213 0.0042 0.0501 -0.0047 24 FE1 3d2+ 0.0275 0.0109 -0.0049 0.0215 0.0006 -0.0205 0.0112 0.0032 0.0483 0.0439 25 FE1 3d2+ -0.5459 -0.1529 0.1185 -0.1694 -0.0264 -0.1433 -0.3636 0.1124 -0.7331 -0.0846 26 FE1 4f0 -0.0013 0.0009 -0.0003 0.0011 0.0016 0.0010 0.0000 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0019 0.0004 0.0002 0.0003 -0.0012 -0.0001 -0.0004 -0.0004 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0001 -0.0003 0.0002 0.0009 0.0006 0.0005 0.0013 0.0016 29 FE1 4f3+ -0.0001 -0.0004 -0.0005 0.0007 0.0013 0.0009 -0.0020 -0.0010 0.0005 0.0000 30 FE2 1s -0.0333 0.0236 0.0253 0.0272 0.0059 0.0089 -0.0110 -0.0167 -0.0136 0.0046 31 FE2 1s -0.0710 0.0480 0.0536 0.0632 0.0215 0.0270 -0.0402 -0.0428 -0.0224 0.0103 32 FE2 1s -0.0996 0.0817 0.0787 0.0598 -0.0239 -0.0115 0.0461 -0.0203 -0.0748 0.0135 33 FE2 1s 0.7181 -0.4087 -0.4479 0.1619 1.1385 1.1026 -2.1416 -1.1446 1.1526 -0.1802 34 FE2 1s -0.0357 -4.5543 -6.2995 -5.5154 -6.2552 1.4742 -4.4269 -3.1196 -3.2559 2.2536 35 FE2 1s 0.3683 -0.5010 -0.3679 -0.5989 -0.7129 0.0779 -0.3436 -0.5203 -0.1177 0.1260 36 FE2 2px 0.0021 -0.0099 -0.0004 0.0160 -0.0028 -0.0009 0.0012 -0.0024 -0.0042 -0.0016 37 FE2 2px 0.0152 -0.0729 -0.0031 0.1186 -0.0206 -0.0069 0.0087 -0.0176 -0.0312 -0.0119 38 FE2 2px -0.0067 -0.0529 -0.0026 0.0685 -0.0208 -0.0100 -0.0020 -0.0090 -0.0186 -0.0377 39 FE2 2px 0.1664 1.2458 -0.2060 -1.3115 0.2792 0.1393 -0.0691 0.1529 0.3095 0.7077 40 FE2 2px 1.0203 0.1172 -0.4095 0.5334 -0.1122 0.8252 0.4860 -0.0642 -0.1242 -0.1692 41 FE2 2pz 0.0004 -0.0007 -0.0020 0.0041 0.0100 0.0060 -0.0100 0.0032 0.0043 -0.0025 42 FE2 2pz 0.0027 -0.0052 -0.0147 0.0304 0.0739 0.0447 -0.0739 0.0234 0.0319 -0.0188 43 FE2 2pz -0.0048 0.0356 0.0331 0.0559 0.0683 0.0232 -0.0213 0.0192 0.0014 -0.0099 44 FE2 2pz 0.0853 -0.5342 -0.3270 -0.8737 -1.2941 -0.0056 -0.4848 -1.5892 0.2762 0.2519 45 FE2 2pz 0.4204 -1.4654 -1.6493 -1.7455 -2.0336 0.3884 -1.2723 -1.0342 -0.6823 0.5503 46 FE2 3d0 -0.0114 0.0217 0.0032 0.0215 0.0462 0.0143 -0.0063 -0.0455 -0.0182 0.0032 47 FE2 3d0 0.0222 0.0270 0.0197 0.0180 0.0122 0.0298 -0.0322 -0.0524 -0.0126 0.0022 48 FE2 3d0 0.0067 -1.0858 -0.3919 -0.9503 -1.2307 -0.4004 -0.2333 0.2908 1.3279 -0.1810 49 FE2 3d1+ -0.0167 0.0127 0.0149 -0.0433 0.0194 -0.0002 -0.0104 -0.0036 -0.0449 0.0375 50 FE2 3d1+ 0.0035 -0.0328 -0.0137 0.0414 -0.0099 -0.0003 -0.0068 -0.0082 -0.0561 0.0145 51 FE2 3d1+ 0.3695 0.2197 0.0884 0.1821 0.0856 -0.2400 0.1101 0.1776 1.4481 0.2772 52 FE2 3d2+ 0.0027 0.0211 0.0128 -0.0144 0.0072 -0.0284 -0.0047 0.0057 0.0878 -0.0238 53 FE2 3d2+ 0.0232 0.0090 -0.0051 0.0323 -0.0091 -0.0366 -0.0063 0.0094 0.0689 0.0326 54 FE2 3d2+ -0.1823 -0.3494 -0.2112 -0.0853 -0.0445 0.8967 0.2272 -0.1772 -2.0641 0.4663 55 FE2 4f0 0.0008 0.0006 0.0010 0.0010 -0.0004 -0.0002 0.0011 0.0009 -0.0010 0.0003 56 FE2 4f1+ -0.0003 0.0000 -0.0008 0.0014 -0.0011 0.0000 0.0000 -0.0004 0.0000 -0.0038 57 FE2 4f2+ -0.0002 -0.0007 -0.0009 0.0013 -0.0010 -0.0001 -0.0004 -0.0003 -0.0013 -0.0027 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0019 0.0018 0.0012 -0.0022 -0.0005 0.0010 -0.0004 59 H1 1s -0.0044 0.0005 0.0016 -0.0330 -0.0836 -0.0157 0.0477 0.0313 0.0009 -0.1605 60 H1 1s 0.1099 0.0073 0.0814 -0.3604 -0.7847 -0.0855 0.6337 0.1319 -0.2272 -2.2099 61 H23 1s 0.0785 -0.0217 0.0304 -0.0450 -0.0996 -0.0671 0.0767 0.0697 -0.0291 0.1745 62 H23 1s 0.5250 -0.0884 0.3403 -0.3417 -0.8201 -0.8722 0.9689 0.3145 -0.1126 2.2360 63 O1 1s 0.0112 0.0029 0.0234 -0.0542 -0.0695 0.0066 0.0617 -0.0116 0.0155 -0.0247 64 O1 1s -0.0062 -0.0762 -0.1402 0.5471 0.3543 -0.1176 -0.6101 -0.0339 -0.0154 0.2074 65 O1 2px 0.0667 0.0126 0.0392 -0.0388 0.0060 -0.0089 0.0080 -0.0062 0.0521 0.2228 66 O1 2px 0.1084 -0.0113 0.0321 -0.1130 0.0862 -0.0074 0.0223 0.0764 0.2077 0.7212 67 O1 2px -0.4566 -0.2538 -0.3844 0.6027 0.5869 0.1132 -1.0581 0.1616 0.6769 1.8205 68 O1 2pz -0.0447 -0.0146 0.0293 -0.0691 0.0941 -0.0824 0.0113 0.0361 -0.0149 -0.0022 69 O1 2pz -0.0825 -0.0068 0.1635 -0.1248 0.2126 -0.1916 0.0256 0.0929 -0.0419 0.0151 70 O1 2pz 0.7367 0.8481 -3.0063 -0.3830 -1.0901 1.2178 -0.3994 -0.1680 -1.7720 0.8147 71 O1 3d0 -0.0004 -0.0005 0.0007 -0.0016 0.0070 0.0122 -0.0095 -0.0018 -0.0077 0.0070 72 O1 3d1+ 0.0012 0.0064 -0.0149 -0.0042 0.0031 -0.0030 -0.0001 -0.0016 0.0001 -0.0013 73 O1 3d2+ 0.0030 -0.0010 0.0009 -0.0026 -0.0078 -0.0002 -0.0020 0.0069 -0.0039 -0.0158 74 O23 1s 0.0846 0.0008 0.0600 -0.0176 -0.1072 -0.0865 0.0690 -0.0529 -0.0485 0.0398 75 O23 1s -0.3329 0.0483 -0.1552 -0.0366 0.7131 0.8690 -0.6830 0.2081 0.2840 -0.3079 76 O23 2px 0.0790 0.0052 0.0183 -0.0034 0.1085 0.0118 -0.0423 0.0016 -0.1920 0.0697 77 O23 2px 0.2193 0.0436 0.1216 -0.0751 0.2093 0.0927 -0.0563 -0.0513 -0.4783 0.2126 78 O23 2px -1.6582 -0.7584 -0.3728 0.6202 -1.4276 -0.7749 0.6828 -0.4816 -1.4709 1.5242 79 O23 2py -0.0415 0.0224 -0.0267 0.0176 0.0703 0.0069 0.0168 0.0607 0.1753 0.1941 80 O23 2py 0.0385 0.1359 0.0893 0.0544 0.1149 -0.0247 0.0868 0.0107 0.5117 0.6569 81 O23 2py 0.9225 0.5041 0.6074 -0.6834 -0.6737 -1.2358 1.6587 -0.3914 0.9299 1.3169 82 O23 2pz 0.0594 0.0068 -0.1272 0.0830 0.0593 0.0379 0.1359 0.0793 0.0090 -0.0272 83 O23 2pz 0.1543 0.1150 -0.1477 0.2338 0.0795 0.0993 0.2899 0.2018 -0.0033 -0.0711 84 O23 2pz -1.5565 -2.6216 -1.3320 -1.8339 -0.4036 -0.1545 -1.7187 -0.0371 -1.3528 0.6438 85 O23 3d2- 0.0086 -0.0023 0.0030 -0.0114 -0.0091 0.0040 0.0019 0.0172 0.0144 0.0143 86 O23 3d1- 0.0042 0.0146 0.0094 0.0000 -0.0110 -0.0047 -0.0099 0.0034 -0.0003 -0.0027 87 O23 3d0 -0.0001 0.0012 -0.0001 0.0110 0.0099 0.0055 -0.0215 -0.0057 0.0137 -0.0096 88 O23 3d1+ 0.0043 0.0012 0.0039 0.0078 -0.0084 0.0107 0.0031 0.0022 -0.0056 0.0018 89 O23 3d2+ -0.0001 0.0071 0.0025 -0.0097 0.0106 0.0087 0.0061 -0.0045 0.0165 -0.0099 90 N12 1s -0.0027 -0.0130 -0.0571 -0.0181 0.0295 -0.0563 -0.0065 -0.0242 -0.0188 0.0053 91 N12 2px 0.1283 -0.1844 0.1161 0.0488 0.0047 -0.0809 -0.0411 0.0284 0.0236 -0.0417 92 N12 2px 0.5183 -0.8539 0.4365 0.1532 -0.0698 -0.1916 -0.1932 0.4751 0.3482 -0.1609 93 N12 2py 0.0926 0.0662 0.0627 -0.0171 -0.0594 0.0600 -0.0528 0.0885 -0.0551 0.0400 94 N12 2py 0.1348 0.0628 0.1456 -0.2482 -0.4792 0.8309 -0.3762 1.0789 -0.4460 0.0967 95 N12 2pz -0.1020 0.0565 0.0162 0.0330 -0.1334 0.0455 -0.0231 -0.1624 0.0062 0.0823 96 N12 2pz -0.2260 0.1887 0.2792 0.0227 -0.8131 0.7457 -0.3137 -1.6622 0.5582 0.3033 97 N3 1s -0.0076 -0.0193 -0.0280 -0.0050 0.0051 0.0444 0.0384 -0.0088 0.0099 0.0009 98 N3 2px 0.1319 -0.0849 -0.0432 -0.0335 0.0740 -0.0390 0.0275 -0.0565 0.0119 -0.0092 99 N3 2px 0.4060 -0.3763 -0.0138 -0.1727 0.4872 0.0877 0.4928 -0.6604 0.3038 -0.1605 100 N3 2pz 0.0823 0.0012 0.0715 -0.0438 0.0005 -0.0237 -0.0516 -0.0936 -0.0018 -0.0585 101 N3 2pz 0.2949 0.0298 0.2954 -0.1293 -0.1108 -0.3573 -0.5950 -0.7033 -0.0368 -0.1369 102 N45 1s 0.0057 0.0084 0.0309 0.0637 -0.0006 0.0047 0.0409 -0.0151 -0.0089 0.0129 103 N45 2px 0.1159 0.0487 -0.1358 0.0266 -0.0544 -0.0267 -0.0410 0.0311 0.1080 -0.0550 104 N45 2px 0.5077 0.3925 -0.5863 0.2117 -0.2154 -0.3648 -0.2827 0.3579 1.3257 -0.4281 105 N45 2py 0.0371 -0.1030 -0.0308 -0.1296 0.0170 0.0385 -0.0448 0.0374 0.0139 0.0217 106 N45 2py -0.0994 -0.4502 -0.0894 -0.8869 0.2646 0.3723 -0.3476 0.4145 -0.4353 0.0680 107 N45 2pz 0.0296 -0.0107 -0.0489 -0.0071 -0.0321 0.0392 -0.0323 0.0343 -0.0335 -0.0380 108 N45 2pz 0.1643 -0.7466 -0.6260 -0.2490 -0.7875 0.1825 -0.1833 0.0979 -0.1036 -0.0867 109 N6 1s -0.0251 0.0361 0.0263 -0.0309 0.0093 -0.0206 -0.0014 -0.0039 0.0026 -0.0108 110 N6 2px 0.0124 0.0724 0.0343 0.0064 0.0194 0.0019 0.0255 -0.0113 -0.0439 0.0246 111 N6 2px -0.0090 0.5293 0.1657 -0.3408 0.0938 0.0346 0.1345 -0.2573 -0.4498 0.0460 112 N6 2pz -0.1104 -0.0427 -0.0068 -0.0185 -0.0312 -0.0332 -0.0348 0.0306 0.0416 0.0616 113 N6 2pz -0.4925 -0.1999 -0.0921 -0.5845 -0.3099 -0.3414 -0.2710 0.1601 0.6827 0.1371 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2629 0.2828 0.3178 0.3449 0.3670 0.3885 0.6483 0.7201 0.7887 0.8043 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0043 0.0025 0.0181 -0.0167 0.0921 0.0269 0.0303 -0.0038 0.0046 -0.0047 2 FE1 1s -0.0022 0.0000 0.0367 -0.0297 0.1678 0.0476 0.0897 -0.0098 -0.0061 0.0014 3 FE1 1s -0.0422 0.0296 0.0624 -0.0758 0.4029 0.1239 -0.0037 -0.0060 0.0902 -0.0631 4 FE1 1s 0.5739 -0.3732 -0.1411 0.4643 -2.6125 -1.6095 0.3544 0.0319 -0.9023 -0.5684 5 FE1 1s -2.8570 3.0419 1.2447 2.0267 -2.5791 12.8685 1.7654 -0.3540 3.0107 3.3845 6 FE1 1s -0.1031 0.1878 -0.2776 0.1988 -0.2523 0.7935 -0.0782 -0.0393 0.0544 0.0288 7 FE1 2px 0.0012 -0.0021 0.0000 -0.0176 -0.0034 0.0044 0.0022 0.0041 -0.0148 0.0031 8 FE1 2px 0.0084 -0.0151 -0.0001 -0.1286 -0.0246 0.0325 0.0165 0.0309 -0.1111 0.0233 9 FE1 2px 0.0330 -0.0073 0.0011 -0.1340 -0.0288 0.0247 -0.0083 -0.0178 0.0683 -0.0175 10 FE1 2px -0.9197 -0.6340 -0.0593 2.1928 0.4923 -0.4108 0.0839 0.3652 -0.2657 0.0747 11 FE1 2px 0.0282 0.5081 -0.0556 1.0450 0.2049 -0.5680 -0.1171 -0.3449 0.4301 -0.0871 12 FE1 2pz -0.0021 0.0013 -0.0025 0.0036 -0.0164 0.0073 0.0128 -0.0012 -0.0080 -0.0053 13 FE1 2pz -0.0152 0.0095 -0.0179 0.0260 -0.1197 0.0539 0.0953 -0.0087 -0.0599 -0.0399 14 FE1 2pz -0.0135 0.0093 -0.0371 0.0406 -0.1723 0.0099 -0.0649 0.0090 0.0200 0.0845 15 FE1 2pz 0.0537 -0.0749 1.4348 -0.8007 3.2999 -0.0231 0.4603 -0.0935 0.4620 -0.0970 16 FE1 2pz 0.5506 -0.7044 0.0299 -0.5792 0.6669 -3.0846 -0.4818 0.1361 -0.4807 -0.7854 17 FE1 3d0 -0.0090 0.0206 -0.0616 0.0281 -0.0511 0.0659 -0.1461 0.0196 0.0319 0.3354 18 FE1 3d0 -0.0023 0.0191 -0.0837 0.0016 0.0274 0.0257 0.1986 -0.0268 -0.0401 -0.4999 19 FE1 3d0 0.5264 -0.8327 -0.7290 -0.0951 -1.3624 -2.7950 -1.2187 0.2688 -1.0777 0.0584 20 FE1 3d1+ 0.0809 0.0174 0.0051 0.0140 -0.0017 0.0041 -0.0111 -0.0289 0.1607 -0.0684 21 FE1 3d1+ 0.0841 0.0037 0.0012 0.0551 0.0170 -0.0203 0.0565 0.0991 -0.4986 0.1573 22 FE1 3d1+ -1.7074 0.6766 -0.1203 -2.3257 -0.4006 -0.0818 -0.1439 -0.5160 0.7915 -0.1838 23 FE1 3d2+ 0.0740 -0.0671 -0.0035 -0.0042 -0.0100 0.0008 0.0028 0.0544 -0.0272 -0.0107 24 FE1 3d2+ 0.1070 -0.0748 0.0059 -0.0032 -0.0053 0.0383 -0.0280 -0.1136 0.1878 0.0008 25 FE1 3d2+ -2.3314 1.8221 -0.0360 0.4903 0.2703 -0.5825 0.0312 -0.2919 -0.1740 -0.0595 26 FE1 4f0 0.0004 -0.0006 -0.0029 -0.0007 0.0017 -0.0014 -0.0036 0.0005 0.0001 0.0046 27 FE1 4f1+ -0.0003 0.0002 -0.0003 -0.0032 -0.0007 -0.0006 -0.0005 0.0006 0.0018 -0.0012 28 FE1 4f2+ -0.0003 0.0014 0.0001 0.0036 0.0011 -0.0006 0.0003 0.0007 -0.0009 -0.0001 29 FE1 4f3+ 0.0011 -0.0006 0.0005 -0.0005 0.0030 -0.0004 0.0004 -0.0001 -0.0001 -0.0011 30 FE2 1s 0.0063 0.0021 -0.0992 0.0010 -0.0041 -0.0192 0.0119 0.0009 -0.0057 0.0009 31 FE2 1s 0.0118 0.0066 -0.2067 0.0000 -0.0076 -0.0532 0.0764 -0.0002 0.0083 0.0413 32 FE2 1s 0.0276 -0.0023 -0.3532 0.0128 -0.0204 -0.0159 -0.1836 0.0133 -0.1160 -0.1671 33 FE2 1s -0.1613 0.2215 2.7112 0.0835 -0.0741 0.7022 1.8175 -0.2207 0.9170 0.4488 34 FE2 1s 2.5890 -3.0089 -1.1208 -2.1053 2.4605 -12.7303 -2.1539 0.4153 -3.0745 -3.3646 35 FE2 1s 0.1236 -0.1799 0.0592 -0.2104 0.4834 -0.7750 -0.1292 0.0448 -0.0329 -0.0350 36 FE2 2px -0.0088 -0.0115 -0.0003 0.0130 0.0034 -0.0016 -0.0006 -0.0186 -0.0051 0.0008 37 FE2 2px -0.0656 -0.0854 -0.0024 0.0969 0.0253 -0.0119 -0.0044 -0.1413 -0.0387 0.0059 38 FE2 2px -0.0484 -0.0447 0.0007 0.0710 0.0149 -0.0077 0.0048 0.0927 0.0246 -0.0051 39 FE2 2px 0.7642 0.3198 -0.0033 -1.9916 -0.4738 0.4180 -0.0752 -0.4140 0.2099 -0.0288 40 FE2 2px 0.7028 0.8326 0.0296 -0.7083 -0.1511 -0.0363 0.0547 0.6745 -0.0734 0.0609 41 FE2 2pz -0.0004 0.0022 -0.0114 0.0028 -0.0011 0.0149 -0.0238 0.0015 -0.0074 -0.0026 42 FE2 2pz -0.0029 0.0166 -0.0850 0.0208 -0.0084 0.1111 -0.1799 0.0117 -0.0565 -0.0199 43 FE2 2pz 0.0061 0.0094 -0.1474 0.0148 -0.0321 0.0163 0.0872 -0.0070 0.0158 -0.0282 44 FE2 2pz -0.0991 -0.0830 3.1542 -0.5014 1.4264 -0.6165 0.4902 -0.0797 0.4223 -0.0549 45 FE2 2pz 0.6175 -0.7219 -0.1597 -0.5676 0.9518 -3.0327 -0.0154 0.0667 -0.2701 -0.1586 46 FE2 3d0 0.0181 -0.0179 0.0668 -0.0252 0.1007 -0.1137 -0.1283 0.0266 0.0674 0.3840 47 FE2 3d0 0.0150 -0.0042 -0.0702 0.0027 0.0104 0.0651 0.2418 -0.0534 -0.1495 -0.8319 48 FE2 3d0 -0.8608 0.7243 1.9814 0.0627 0.1450 3.0032 0.4452 -0.1055 1.2438 1.9168 49 FE2 3d1+ 0.0201 -0.0454 0.0051 -0.0138 -0.0030 0.0380 -0.0104 -0.1781 -0.0974 0.1047 50 FE2 3d1+ -0.0159 -0.0358 0.0044 0.0427 0.0070 0.0185 0.0347 0.6106 0.2753 -0.2285 51 FE2 3d1+ -0.5560 1.5597 -0.1999 -1.8451 -0.2957 -0.7259 -0.1223 -1.0304 -0.1385 0.1886 52 FE2 3d2+ -0.0420 -0.0182 -0.0170 -0.0108 -0.0014 -0.0701 -0.0077 -0.0481 0.0973 -0.1435 53 FE2 3d2+ -0.0485 -0.0008 0.0020 0.0066 0.0018 0.0619 0.0236 0.2507 -0.1673 0.3038 54 FE2 3d2+ 1.7982 0.4410 0.2897 -0.0635 -0.0867 0.8978 0.0351 -0.0857 -0.0652 -0.2844 55 FE2 4f0 0.0004 0.0000 0.0001 0.0004 -0.0043 -0.0024 0.0010 -0.0002 -0.0022 -0.0047 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0026 0.0004 -0.0010 0.0000 0.0019 0.0011 -0.0007 57 FE2 4f2+ -0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0000 0.0000 0.0014 -0.0003 0.0004 58 FE2 4f3+ -0.0003 0.0004 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0420 0.0245 -0.0330 -0.0110 0.0066 -0.0130 0.0864 0.0675 0.1220 -0.1285 60 H1 1s 0.6028 0.7895 -0.9914 -0.0180 0.9987 0.0523 -0.3486 -0.0594 -0.1203 0.2577 61 H23 1s -0.0487 -0.0301 -0.0609 -0.0091 0.0307 0.0757 0.1820 -0.1008 -0.1520 -0.1085 62 H23 1s -0.5361 -0.7228 -2.1053 -0.4705 1.9752 0.7281 -0.7112 0.1543 0.1872 0.1822 63 O1 1s 0.0321 0.0628 0.0149 0.0349 -0.0232 -0.0274 -0.0180 0.0150 0.0097 0.0063 64 O1 1s -0.4009 -0.9770 0.0464 -0.3351 -0.0828 0.1761 -0.0260 0.1359 0.1850 -0.1530 65 O1 2px -0.0385 -0.0623 0.1543 0.0167 -0.1800 -0.0471 0.0784 0.0419 0.0500 -0.0564 66 O1 2px -0.0982 -0.0915 0.4769 0.1216 -0.4867 -0.0845 0.0171 0.0792 0.0828 0.0736 67 O1 2px -0.9016 -2.0473 0.9674 -0.3617 -1.1012 0.2537 0.2600 0.0178 0.0289 0.1008 68 O1 2pz 0.0829 0.0278 0.1113 -0.1671 0.0601 0.0272 0.0059 0.0538 -0.0270 0.0254 69 O1 2pz 0.2260 0.0792 0.2442 -0.5321 0.1200 0.0002 0.0595 0.0376 0.0665 0.0194 70 O1 2pz 2.5152 -1.3336 -0.8662 -0.7118 -0.3124 -2.4313 -0.7465 0.6540 -1.4098 -1.1379 71 O1 3d0 -0.0034 0.0074 0.0015 0.0028 0.0054 0.0044 -0.0243 0.0000 -0.0014 0.0491 72 O1 3d1+ -0.0004 0.0020 0.0105 -0.0103 0.0132 -0.0032 0.0088 0.0222 -0.0032 0.0068 73 O1 3d2+ -0.0015 -0.0057 0.0037 -0.0043 -0.0095 0.0003 0.0238 0.0148 0.0272 -0.0428 74 O23 1s -0.0367 -0.0668 0.0165 -0.0182 -0.0617 -0.0241 -0.0368 -0.0070 -0.0136 0.0224 75 O23 1s 0.4439 0.9859 0.2016 0.3314 0.0574 -0.1788 -0.0097 -0.1348 -0.2439 -0.1937 76 O23 2px -0.0991 -0.0353 -0.1604 -0.0569 0.1777 0.0924 -0.0686 -0.0903 -0.1695 0.1190 77 O23 2px -0.2074 0.0323 -0.4799 -0.1038 0.5099 0.1891 -0.0258 0.1487 0.2714 -0.1970 78 O23 2px -1.1825 -0.7932 -0.8872 -0.5164 0.9610 1.1691 -0.2168 -0.2972 -0.3081 -0.2715 79 O23 2py 0.0408 -0.0291 -0.2862 -0.0384 0.3039 0.0689 -0.1582 0.1236 0.1794 -0.0388 80 O23 2py 0.1210 -0.0690 -0.8717 -0.0725 0.8843 0.1817 -0.0360 -0.0056 -0.0809 -0.1035 81 O23 2py -0.3166 -1.7977 -1.9736 -0.5974 1.6283 0.4100 -0.4645 0.2170 0.2343 -0.1081 82 O23 2pz -0.0861 -0.0524 0.2225 0.1071 0.2219 -0.0184 0.0063 -0.0510 0.0380 -0.0007 83 O23 2pz -0.2329 -0.1554 0.5012 0.3561 0.5463 -0.1660 0.1152 -0.0402 0.1394 0.0464 84 O23 2pz -0.1924 -1.1237 -2.3607 -0.2450 0.0416 -7.7234 -1.6969 -0.2590 -2.2299 -2.3016 85 O23 3d2- 0.0073 0.0121 0.0061 0.0096 -0.0115 -0.0050 0.0418 -0.0104 -0.0147 -0.0600 86 O23 3d1- -0.0096 0.0108 -0.0175 -0.0071 -0.0281 0.0092 -0.0074 0.0370 -0.0304 -0.0050 87 O23 3d0 0.0066 -0.0068 -0.0013 -0.0027 0.0074 -0.0092 -0.0494 0.0101 0.0181 0.0643 88 O23 3d1+ 0.0135 -0.0076 -0.0070 0.0152 -0.0136 0.0180 -0.0081 -0.0153 -0.0066 0.0100 89 O23 3d2+ 0.0122 0.0129 -0.0060 0.0064 0.0083 -0.0169 -0.0260 0.0293 0.0538 -0.0067 90 N12 1s 0.0101 0.0223 -0.0048 0.0491 -0.0093 -0.0158 0.0539 0.0181 -0.1033 0.0064 91 N12 2px 0.0874 -0.0537 -0.0206 0.0592 -0.0546 -0.0710 -0.2126 0.0104 0.1436 0.0332 92 N12 2px 1.2547 -1.0773 0.0985 -0.0756 0.1526 -0.2516 0.1778 0.2984 -0.7728 0.0623 93 N12 2py -0.0482 0.0482 -0.0415 0.0441 -0.1157 -0.1408 -0.4342 -0.0928 0.5828 -0.0283 94 N12 2py -1.0783 0.2334 0.0917 -0.3246 0.3543 -0.9770 0.1842 0.0945 -0.8401 -0.0615 95 N12 2pz 0.0715 0.0305 -0.0268 0.0873 -0.0629 -0.0358 -0.2214 -0.0936 0.3682 -0.0600 96 N12 2pz 0.4039 -0.1841 0.0296 0.3995 0.4867 0.6964 0.7767 0.1322 -0.6043 -0.0758 97 N3 1s -0.0054 -0.0268 -0.0053 -0.0433 -0.0234 0.0056 0.0066 -0.0251 0.0623 -0.0162 98 N3 2px -0.0290 0.0345 0.0221 0.0149 0.0592 0.0659 0.1274 -0.0856 0.1624 -0.0686 99 N3 2px -0.6848 0.1875 -0.1016 0.0587 -0.0938 0.3896 0.1170 0.1355 -0.2640 0.1644 100 N3 2pz -0.0575 -0.0253 -0.0397 -0.0711 -0.0609 -0.0816 -0.0961 0.1697 -0.3335 0.0808 101 N3 2pz -0.3627 0.5094 0.0025 -0.2942 0.2182 0.2221 0.3146 -0.3917 0.6506 -0.2479 102 N45 1s 0.0129 0.0432 0.0203 -0.0306 -0.0046 -0.0205 0.0746 -0.0906 0.0173 0.0416 103 N45 2px -0.0385 0.0250 0.0926 -0.0442 -0.0027 0.1280 -0.3154 0.0294 -0.1154 -0.0955 104 N45 2px -0.8381 -0.0504 -0.2350 -0.1569 -0.1974 0.1845 0.3381 -0.7305 0.1954 0.5288 105 N45 2py 0.0190 0.0516 0.1804 0.0201 0.0206 0.2603 -0.5256 0.5081 -0.0928 -0.2631 106 N45 2py 0.5004 -0.0778 -0.0717 0.2705 -0.3093 1.3904 0.6725 -0.5651 0.4611 0.6885 107 N45 2pz 0.0009 -0.0810 -0.1055 0.0096 -0.0181 -0.0201 0.2891 -0.3313 0.1086 0.1957 108 N45 2pz 0.0337 0.0214 0.6045 0.3276 -0.0020 0.9941 -0.6519 0.6867 -0.0434 -0.0448 109 N6 1s -0.0173 -0.0398 0.0103 0.0274 0.0043 0.0022 0.0445 0.0816 0.0351 0.0182 110 N6 2px 0.0493 0.0195 -0.0936 -0.0252 -0.0195 -0.0776 0.3499 0.4012 0.2222 0.1205 111 N6 2px 0.3595 -0.4680 0.1329 -0.0594 0.1379 -0.3571 -0.4381 -0.7348 -0.4033 -0.4418 112 N6 2pz -0.0095 0.0884 -0.0529 -0.0338 -0.0122 -0.0302 0.1649 0.3000 0.0908 0.1043 113 N6 2pz -0.4134 0.2586 0.2132 -0.3522 -0.0819 0.2158 -0.4135 -0.6513 -0.1442 0.0198 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8367 0.8965 0.9963 1.1114 1.1531 1.1768 1.2117 1.2179 1.2451 1.2726 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 0.0015 -0.0019 -0.0019 0.0145 -0.0024 -0.0002 -0.0407 0.0037 -0.0061 2 FE1 1s -0.0579 -0.0251 -0.0114 -0.0058 0.0356 -0.0036 0.0018 -0.1009 0.0065 -0.0116 3 FE1 1s 0.2558 0.1339 0.0250 -0.0008 0.0472 -0.0115 -0.0116 -0.1063 0.0220 -0.0330 4 FE1 1s -1.4461 -1.1176 -0.1579 0.0550 -0.9899 -0.1394 0.0941 0.9662 -0.0741 0.1263 5 FE1 1s 3.2983 3.7557 0.4565 0.0343 -0.6157 0.0881 -0.3616 1.7700 0.0500 0.4810 6 FE1 1s -0.1129 -0.0389 0.0076 -0.0317 0.1567 -0.1246 0.0283 -0.1889 -0.0325 0.0339 7 FE1 2px -0.0004 0.0117 0.0013 0.0028 0.0018 -0.0011 0.0055 -0.0001 0.0004 0.0043 8 FE1 2px -0.0028 0.0882 0.0101 0.0210 0.0136 -0.0081 0.0419 -0.0012 0.0029 0.0329 9 FE1 2px -0.0113 -0.0407 -0.0016 -0.0105 -0.0036 -0.0072 -0.0271 0.0047 0.0013 -0.0274 10 FE1 2px 0.1501 -0.1270 -0.2139 0.1698 -0.0977 0.2323 -0.1462 -0.1126 0.1516 -0.0735 11 FE1 2px 0.0531 -0.4278 0.1312 -0.0633 0.0705 -0.2071 0.1662 0.1531 -0.2567 0.1244 12 FE1 2pz -0.0158 -0.0103 -0.0021 0.0000 -0.0011 0.0039 0.0010 0.0040 -0.0020 0.0015 13 FE1 2pz -0.1183 -0.0776 -0.0159 0.0001 -0.0079 0.0294 0.0076 0.0303 -0.0153 0.0110 14 FE1 2pz -0.0019 0.0251 0.0062 0.0018 -0.0126 -0.0089 -0.0040 0.0500 0.0029 0.0062 15 FE1 2pz 0.7595 0.4184 0.0697 -0.0635 0.7593 -0.1248 -0.0182 -1.4392 0.1377 -0.2575 16 FE1 2pz 0.1267 -0.2927 -0.0400 0.0401 0.0091 0.1788 0.0068 -0.2465 -0.0403 -0.0935 17 FE1 3d0 -0.2029 0.0042 -0.0009 0.0008 -0.0010 -0.0776 0.0026 -0.3481 0.0184 -0.0476 18 FE1 3d0 0.3292 0.0014 0.0023 0.0063 -0.0959 0.1542 -0.0047 0.8664 -0.0489 0.1252 19 FE1 3d0 -1.5469 -0.9277 -0.1596 0.0529 0.0627 0.3293 0.0523 -0.4003 -0.1450 -0.0562 20 FE1 3d1+ -0.0658 0.0468 -0.3073 -0.0223 -0.1091 0.2887 -0.0401 -0.0744 -0.1242 -0.0104 21 FE1 3d1+ 0.1267 0.0115 0.6325 0.0183 0.2393 -0.6362 0.0493 0.1553 0.2809 -0.0260 22 FE1 3d1+ -0.1924 -0.3412 -0.7782 -0.2403 0.0137 -0.0367 0.2222 0.0983 0.0085 -0.3754 23 FE1 3d2+ -0.0296 0.1297 -0.4200 -0.2225 0.0802 -0.2301 0.0191 0.0683 0.1227 -0.1032 24 FE1 3d2+ 0.0621 -0.3280 0.8834 0.5017 -0.1747 0.5074 -0.0252 -0.1406 -0.3086 0.3044 25 FE1 3d2+ -0.1956 0.2731 -1.1733 -0.5822 0.0810 -0.2967 0.1002 0.0978 0.4629 -0.8157 26 FE1 4f0 -0.0036 -0.0013 -0.0003 0.0002 -0.0023 0.0007 0.0002 0.0067 -0.0006 0.0008 27 FE1 4f1+ -0.0012 0.0010 -0.0006 0.0012 0.0007 -0.0013 0.0003 0.0001 -0.0007 0.0000 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0012 -0.0007 0.0022 0.0017 -0.0007 -0.0008 0.0015 29 FE1 4f3+ 0.0001 -0.0005 0.0002 0.0000 0.0002 -0.0012 0.0002 -0.0029 0.0006 -0.0009 30 FE2 1s -0.0154 -0.0134 -0.0035 0.0012 -0.0088 0.0106 0.0014 0.0551 -0.0037 0.0067 31 FE2 1s -0.0318 -0.0227 -0.0090 0.0032 -0.0225 0.0310 0.0027 0.1617 -0.0036 0.0131 32 FE2 1s -0.0723 -0.0850 -0.0094 0.0014 -0.0139 0.0144 0.0084 0.0501 -0.0384 0.0373 33 FE2 1s 1.0187 0.7021 0.1265 -0.0141 -0.4395 -0.6022 -0.0268 -0.7132 0.2592 -0.2206 34 FE2 1s -3.1277 -3.5578 -0.4602 0.0146 0.1652 -0.1928 0.3759 -2.0071 -0.1877 -0.4327 35 FE2 1s 0.1174 0.0242 -0.0015 0.0150 0.0545 0.1815 -0.0399 0.2481 0.0777 -0.0556 36 FE2 2px -0.0005 0.0069 -0.0054 0.0041 0.0006 0.0010 0.0070 0.0008 -0.0037 0.0053 37 FE2 2px -0.0042 0.0523 -0.0412 0.0319 0.0049 0.0079 0.0540 0.0060 -0.0286 0.0408 38 FE2 2px 0.0034 -0.0379 0.0193 -0.0498 -0.0102 0.0039 -0.0466 -0.0099 0.0359 -0.0285 39 FE2 2px -0.0890 0.0561 0.1322 0.5518 0.0212 0.0264 -0.0248 -0.0294 0.1175 -0.0703 40 FE2 2px 0.1491 -0.2349 0.1362 -0.3091 -0.0053 -0.0275 -0.1923 0.0433 -0.4813 -0.0327 41 FE2 2pz -0.0101 -0.0050 -0.0006 0.0002 -0.0031 -0.0003 0.0001 0.0015 0.0001 -0.0003 42 FE2 2pz -0.0766 -0.0379 -0.0044 0.0017 -0.0242 -0.0022 0.0007 0.0111 0.0008 -0.0027 43 FE2 2pz 0.0455 0.0091 0.0012 0.0003 -0.0060 0.0121 0.0017 0.0722 -0.0122 0.0200 44 FE2 2pz 0.6694 0.3772 0.0644 -0.0267 0.0571 -0.5030 0.0003 -1.4835 0.1944 -0.3278 45 FE2 2pz -0.3966 -0.4699 -0.0581 0.0080 0.0641 0.0899 -0.0003 0.0102 0.1933 -0.2057 46 FE2 3d0 -0.1326 0.0166 -0.0063 0.0133 -0.1405 0.0133 0.0050 0.2241 -0.0296 0.0433 47 FE2 3d0 0.2838 -0.0599 0.0104 -0.0325 0.3176 -0.0834 -0.0061 -0.6930 0.0803 -0.1311 48 FE2 3d0 0.9384 1.3306 0.1606 -0.0061 0.1032 -0.0414 -0.0653 -0.1052 -0.1068 0.1859 49 FE2 3d1+ 0.1535 -0.1999 0.0297 -0.3812 -0.0907 0.1435 -0.0130 -0.0552 0.1018 -0.0803 50 FE2 3d1+ -0.3257 0.4117 -0.0407 0.9415 0.2182 -0.3435 0.0204 0.1425 -0.2886 0.2042 51 FE2 3d1+ 0.3005 -0.7204 -0.3269 -0.2590 -0.0464 0.0620 0.5735 0.0134 0.2933 -0.4350 52 FE2 3d2+ -0.2459 0.3024 0.2251 -0.2341 -0.0374 0.0438 -0.0987 -0.0268 0.0581 -0.0145 53 FE2 3d2+ 0.5671 -0.7706 -0.5221 0.5681 0.0968 -0.1136 0.2484 0.0760 -0.1973 0.0385 54 FE2 3d2+ -0.6338 1.4625 0.5153 -0.1188 -0.0502 0.0720 -0.8443 -0.1425 0.0032 0.0494 55 FE2 4f0 -0.0001 -0.0019 -0.0004 0.0005 -0.0020 0.0013 0.0006 0.0083 -0.0006 0.0011 56 FE2 4f1+ -0.0004 -0.0006 -0.0018 -0.0032 -0.0012 0.0023 0.0005 -0.0008 -0.0015 -0.0029 57 FE2 4f2+ 0.0007 -0.0019 0.0013 -0.0037 -0.0001 -0.0011 -0.0032 0.0000 0.0002 -0.0014 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0006 0.0003 0.0046 0.0002 0.0012 59 H1 1s 0.0086 -0.1071 -0.0871 0.3955 -0.7851 -0.0073 -0.2404 -0.2294 0.6701 -0.3744 60 H1 1s 0.1193 -0.0897 0.3182 -1.0690 1.4607 -0.1281 0.4908 0.4945 -1.4493 0.8678 61 H23 1s 0.1035 0.1392 0.0701 -0.2881 -1.1465 -0.8326 0.3139 0.1718 -0.6731 0.3421 62 H23 1s -0.1827 0.1731 -0.2914 0.8915 2.0096 1.7647 -0.6137 -0.4655 1.3147 -0.7147 63 O1 1s -0.0079 -0.0147 -0.0259 0.1387 -0.0184 0.0490 -0.0034 -0.0266 0.0133 -0.0022 64 O1 1s 0.0632 -0.1117 0.0072 0.0565 -0.2246 -0.0273 -0.0395 -0.0726 0.2533 -0.0341 65 O1 2px -0.0380 0.0093 -0.0525 -0.0039 0.2448 0.0708 0.0086 0.0655 -0.2952 0.0891 66 O1 2px -0.0390 -0.0055 -0.0746 0.4299 -0.2052 0.0744 0.0508 -0.0827 0.1284 -0.0033 67 O1 2px -0.1053 0.0758 -0.2194 0.9637 -0.8737 0.2787 -0.2346 -0.4381 0.9906 -0.4686 68 O1 2pz 0.0213 -0.0046 -0.0852 0.0619 0.0285 -0.0830 0.0541 0.1395 0.0168 0.1272 69 O1 2pz 0.1275 0.1154 0.0320 0.1787 0.1488 -0.2199 -0.0205 -0.1865 -0.0011 -0.2400 70 O1 2pz -1.5654 -0.7830 0.4698 0.1177 -0.0319 0.1934 -0.2287 -0.5637 -0.1558 0.5400 71 O1 3d0 0.0019 -0.0198 0.0208 -0.0007 0.0402 0.0008 0.0183 0.0082 -0.0730 0.0438 72 O1 3d1+ 0.0197 0.0137 -0.0100 0.0446 0.0400 -0.0811 0.0159 -0.0125 0.0158 -0.0088 73 O1 3d2+ 0.0037 -0.0135 -0.0234 0.0740 -0.1088 0.0078 -0.0452 -0.0294 0.0804 -0.0509 74 O23 1s -0.0165 -0.0029 0.0257 -0.1373 0.0065 -0.0750 0.0049 0.0214 -0.0046 -0.0090 75 O23 1s 0.1821 0.1535 -0.0015 -0.0188 -0.3452 -0.2209 0.0658 0.0159 -0.2926 0.0391 76 O23 2px 0.1160 -0.0570 0.1420 0.0835 -0.1747 -0.1898 -0.0301 0.0227 -0.0592 -0.0029 77 O23 2px -0.0679 0.0162 -0.1980 0.0595 0.1168 0.2242 -0.0120 -0.0222 -0.0765 0.0729 78 O23 2px -0.4799 1.4641 -0.6022 0.3375 0.5011 0.6770 -0.4254 -0.2993 1.0980 -0.8417 79 O23 2py -0.1034 0.1078 -0.1411 -0.0103 -0.3567 -0.1879 0.0397 0.0000 -0.2558 0.0516 80 O23 2py 0.1715 -0.0248 0.0259 0.4355 0.2463 0.3172 0.0719 -0.0230 0.0638 0.0595 81 O23 2py 0.3653 -0.7817 0.1120 0.7799 0.9807 0.8883 -0.1196 -0.1113 0.5766 -0.0430 82 O23 2pz -0.0327 0.0101 0.0786 -0.0620 -0.0812 0.1337 -0.0536 0.1847 -0.1091 0.0429 83 O23 2pz 0.3021 0.1662 0.0159 -0.1767 0.0193 0.1502 -0.0211 -0.5717 0.2229 -0.1159 84 O23 2pz -2.8849 -3.5104 -1.0287 -0.1349 0.1808 -0.3152 0.6828 -0.6499 -0.2319 -0.6706 85 O23 3d2- 0.0067 0.0458 -0.0133 -0.0519 -0.1323 -0.1075 0.0407 0.0325 -0.0821 0.0418 86 O23 3d1- -0.0338 0.0043 0.0301 0.0520 0.0133 -0.0450 0.0081 0.0796 -0.0020 0.0227 87 O23 3d0 -0.0474 0.0265 -0.0188 -0.0022 0.0529 0.0389 -0.0218 -0.0318 0.0674 -0.0400 88 O23 3d1+ 0.0084 -0.0285 -0.0826 0.0029 0.0062 -0.0247 0.0157 0.0497 0.0046 0.0000 89 O23 3d2+ -0.0656 0.0520 -0.0660 0.0291 0.0806 0.0541 -0.0412 -0.0114 0.0240 -0.0263 90 N12 1s -0.0741 -0.0090 -0.0111 -0.0005 -0.0049 0.0109 -0.0007 0.0005 0.0049 -0.0071 91 N12 2px 0.2947 0.0900 0.1820 0.0511 0.1160 -0.2614 -0.2798 -0.0329 0.0335 -0.1798 92 N12 2px -0.3874 -0.1464 0.2130 0.0890 0.0636 0.1123 0.1566 -0.1323 -0.1004 0.2767 93 N12 2py 0.4812 0.0971 -0.0730 -0.0989 0.0630 -0.0859 0.2585 -0.1760 -0.0481 0.1858 94 N12 2py -0.8440 -0.3523 -0.4235 -0.1114 0.1429 0.0027 -0.0909 -0.1426 0.2614 -0.4508 95 N12 2pz 0.2725 0.0384 0.1159 0.0096 -0.0704 -0.0762 -0.1020 0.3328 0.0871 -0.0572 96 N12 2pz -0.4505 -0.0774 0.0336 0.0101 -0.0181 -0.1241 0.0210 -0.1650 0.0547 0.1002 97 N3 1s -0.0416 -0.0646 0.0024 -0.0019 0.0067 -0.0191 0.0056 0.0119 -0.0037 0.0063 98 N3 2px -0.1843 -0.2427 -0.0998 -0.0087 -0.1165 0.2193 0.0915 0.0517 -0.2114 0.1943 99 N3 2px 0.3722 0.4105 -0.0998 -0.0820 0.0291 -0.2967 -0.0474 0.1500 0.3255 -0.2435 100 N3 2pz 0.2856 0.3908 -0.0631 0.0706 -0.1798 0.4059 -0.0071 -0.0937 -0.1543 0.0853 101 N3 2pz -0.4549 -0.6989 -0.0976 -0.1237 0.1236 -0.4461 0.1237 0.1823 0.0485 -0.0869 102 N45 1s 0.0204 0.0514 -0.0066 0.0171 0.0071 -0.0005 0.0026 -0.0037 0.0184 -0.0003 103 N45 2px -0.0270 -0.1769 -0.0127 -0.0528 -0.0055 -0.0319 -0.7738 0.2315 -0.5899 -0.6704 104 N45 2px 0.3419 0.0246 -0.0685 -0.0773 0.0228 0.1149 0.8472 -0.0196 0.6226 0.6327 105 N45 2py -0.1568 -0.1566 0.1650 -0.2164 -0.0938 0.2470 0.6219 0.3166 0.3190 -0.1718 106 N45 2py 0.1801 0.9998 0.1608 0.1279 0.0859 0.0077 -0.7319 -0.0592 -0.1204 0.2334 107 N45 2pz 0.0536 0.2589 0.0120 0.2193 0.0586 0.2126 0.3254 0.6024 0.1234 -0.6111 108 N45 2pz -0.1377 -0.0354 0.0694 -0.1075 0.0427 -0.1937 -0.3262 -0.5870 -0.4064 0.7093 109 N6 1s 0.0205 -0.0111 0.0114 -0.0171 0.0009 0.0014 -0.0086 0.0006 -0.0093 -0.0033 110 N6 2px 0.1053 -0.0305 0.1656 -0.2267 -0.0224 0.0259 0.2092 -0.1735 -0.2211 -0.3667 111 N6 2px -0.3372 0.0408 -0.0041 0.0808 -0.0661 0.0170 -0.1791 -0.0740 0.3510 0.3085 112 N6 2pz 0.0895 -0.0602 0.0023 -0.2073 -0.0068 0.0858 -0.4546 0.2336 0.2797 0.3982 113 N6 2pz -0.0830 0.0006 -0.0794 0.0951 0.0195 -0.0394 0.4680 -0.2718 -0.1184 -0.3868 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2768 1.2954 1.3218 1.3268 1.3783 1.4176 1.4465 1.4574 1.6346 2.1238 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0378 0.0050 0.0052 -0.0044 -0.0068 -0.0005 -0.0017 -0.0007 0.0235 0.0354 2 FE1 1s -0.0947 0.0093 -0.0020 0.0028 -0.0259 -0.0043 -0.0315 -0.0142 0.0208 0.1474 3 FE1 1s -0.0973 0.0278 0.0840 -0.0765 0.0241 0.0143 0.1417 0.0639 0.2659 -0.1542 4 FE1 1s 0.1948 -0.1043 -0.4876 0.4181 -0.0742 -0.0314 -0.7978 -0.3478 -1.6123 0.5500 5 FE1 1s 2.6793 -0.4179 -0.2478 0.4012 0.6202 0.2198 4.4727 1.9355 0.0312 3.0148 6 FE1 1s 0.2577 -0.0444 -0.2138 0.1755 0.0650 0.0075 0.1826 0.0757 0.1070 0.3579 7 FE1 2px 0.0013 -0.0006 -0.0059 -0.0044 0.0069 0.0372 -0.0038 -0.0023 0.0009 0.0010 8 FE1 2px 0.0096 -0.0045 -0.0449 -0.0340 0.0530 0.2857 -0.0297 -0.0172 0.0069 0.0083 9 FE1 2px -0.0092 -0.0134 0.0566 0.0424 -0.0268 -0.2455 0.0456 -0.0328 -0.0067 -0.0105 10 FE1 2px 0.0983 0.0772 -0.2430 -0.1565 -0.1197 0.4413 -0.5074 1.0705 0.0231 0.0353 11 FE1 2px -0.1261 0.3954 0.1712 0.1280 -0.2666 0.1090 0.0518 -0.1852 -0.0088 0.0040 12 FE1 2pz -0.0002 -0.0004 0.0021 -0.0017 -0.0040 0.0014 0.0159 0.0059 0.0164 0.0133 13 FE1 2pz -0.0020 -0.0033 0.0160 -0.0135 -0.0304 0.0111 0.1226 0.0455 0.1278 0.1048 14 FE1 2pz 0.0675 -0.0098 -0.0339 0.0300 0.0278 -0.0068 -0.0781 -0.0289 -0.1980 -0.0960 15 FE1 2pz -1.0099 0.1955 0.3214 -0.3147 -0.0054 0.0323 0.2504 0.1217 1.0511 -0.8777 16 FE1 2pz -0.5465 0.1321 0.5724 -0.4978 -0.1788 -0.0471 -0.8760 -0.3718 -0.1455 -1.0380 17 FE1 3d0 -0.2578 0.0450 0.0842 -0.0734 -0.0325 -0.0194 -0.2014 -0.0833 0.0920 -0.0275 18 FE1 3d0 0.6525 -0.1166 -0.2067 0.1844 0.0752 0.0449 0.5160 0.2127 -0.1912 0.1597 19 FE1 3d0 -0.6287 0.1407 0.6926 -0.5989 -0.2944 -0.0135 -0.8108 -0.3601 -0.9002 0.2283 20 FE1 3d1+ 0.0179 0.2048 -0.1406 -0.0854 0.2175 0.0690 -0.0229 -0.0118 0.0041 0.0013 21 FE1 3d1+ -0.0382 -0.4985 0.3882 0.2890 -0.4081 -0.4665 0.1426 -0.0943 -0.0141 -0.0072 22 FE1 3d1+ 0.1511 0.6807 0.1359 -0.0836 0.3677 0.0975 0.1943 -0.6782 -0.0080 -0.0223 23 FE1 3d2+ 0.0385 -0.0366 0.0239 -0.0601 -0.1348 -0.0218 0.0295 -0.0491 -0.0032 -0.0002 24 FE1 3d2+ -0.1033 0.1184 -0.0718 0.1146 0.2639 0.2576 -0.1335 0.2097 0.0105 0.0027 25 FE1 3d2+ 0.3560 0.6600 0.3498 0.2027 -0.1314 -0.3476 -0.0823 0.2348 -0.0056 0.0001 26 FE1 4f0 0.0038 -0.0003 -0.0009 0.0005 0.0002 0.0015 0.0129 0.0051 0.0076 0.0082 27 FE1 4f1+ -0.0007 0.0006 0.0024 0.0042 -0.0023 -0.0128 0.0010 0.0016 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0007 0.0025 0.0034 0.0012 0.0113 -0.0052 0.0089 0.0005 0.0004 29 FE1 4f3+ -0.0043 0.0002 -0.0001 -0.0006 0.0011 0.0010 0.0082 0.0036 0.0063 0.0042 30 FE2 1s 0.0330 -0.0071 -0.0161 0.0138 -0.0018 -0.0010 -0.0008 -0.0023 0.0347 0.1601 31 FE2 1s 0.0739 -0.0183 -0.0510 0.0429 -0.0015 0.0010 0.0173 0.0023 0.0677 0.6219 32 FE2 1s 0.1431 -0.0198 0.0026 0.0036 -0.0231 -0.0216 -0.1077 -0.0515 0.2264 -0.4613 33 FE2 1s -0.8741 0.1244 -0.2261 0.1581 0.2571 0.1135 0.5484 0.2937 -1.6431 -0.1289 34 FE2 1s -2.4509 0.4333 0.6160 -0.7014 -0.6888 -0.2325 -4.4181 -1.9261 0.1382 -3.5008 35 FE2 1s -0.3054 0.0413 0.1261 -0.1061 -0.0395 -0.0088 -0.1855 -0.0736 0.0569 -0.2505 36 FE2 2px -0.0021 -0.0053 -0.0055 -0.0071 0.0037 0.0461 -0.0041 -0.0048 0.0016 -0.0050 37 FE2 2px -0.0160 -0.0409 -0.0424 -0.0551 0.0288 0.3598 -0.0317 -0.0383 0.0123 -0.0404 38 FE2 2px 0.0164 0.0484 0.0521 0.0696 -0.0297 -0.3486 0.0103 0.0880 -0.0121 0.0510 39 FE2 2px 0.0606 -0.1587 -0.1452 -0.2056 0.1124 0.5121 0.4268 -1.1624 -0.0032 -0.0501 40 FE2 2px -0.1449 -0.1089 0.0515 0.1092 0.1259 0.1792 -0.0850 0.1070 0.0114 -0.0194 41 FE2 2pz -0.0017 0.0002 0.0002 -0.0005 0.0013 0.0025 0.0173 0.0078 -0.0266 -0.1214 42 FE2 2pz -0.0137 0.0015 0.0015 -0.0037 0.0103 0.0195 0.1356 0.0609 -0.2094 -0.9742 43 FE2 2pz 0.0888 -0.0141 -0.0188 0.0200 -0.0091 -0.0189 -0.1002 -0.0485 0.2947 1.2250 44 FE2 2pz -1.2384 0.2224 0.1587 -0.1982 0.1203 0.0794 0.1578 0.1169 -1.1567 -1.5898 45 FE2 2pz -1.0694 0.1371 0.0168 -0.0547 -0.0922 -0.0364 -0.9109 -0.3775 0.0833 -0.9048 46 FE2 3d0 0.1969 -0.0310 -0.0324 0.0302 0.0101 0.0119 0.1647 0.0650 0.0552 0.0070 47 FE2 3d0 -0.6059 0.0991 0.1040 -0.0973 -0.0301 -0.0336 -0.4922 -0.1942 -0.1163 -0.0569 48 FE2 3d0 1.1657 -0.1462 0.0267 0.0297 0.1399 0.0097 0.8231 0.3462 -1.0155 -0.1874 49 FE2 3d1+ 0.0441 0.0245 0.0339 0.0518 0.0141 -0.0377 0.0038 0.0000 -0.0011 0.0011 50 FE2 3d1+ -0.1202 -0.1361 -0.1559 -0.2244 -0.0158 0.3819 0.0344 -0.1864 0.0078 -0.0036 51 FE2 3d1+ 0.1366 0.3768 -0.0090 -0.2241 0.2084 0.0234 0.1896 -0.6797 -0.0118 -0.0265 52 FE2 3d2+ 0.0283 -0.0424 -0.0335 -0.0166 -0.0606 -0.0157 -0.0011 0.0373 -0.0012 0.0042 53 FE2 3d2+ -0.0923 0.0795 0.0730 0.0056 0.2022 0.2322 0.0254 -0.2330 0.0055 -0.0125 54 FE2 3d2+ 0.0192 -0.6074 0.1582 0.4925 -0.3118 -0.4249 0.2674 -0.1562 0.0005 -0.0008 55 FE2 4f0 0.0055 -0.0007 -0.0010 0.0008 0.0014 0.0017 0.0150 0.0063 -0.0105 -0.0028 56 FE2 4f1+ 0.0001 0.0024 0.0024 0.0037 0.0022 -0.0146 0.0010 0.0013 -0.0003 -0.0003 57 FE2 4f2+ 0.0009 0.0013 -0.0033 -0.0039 -0.0034 -0.0129 -0.0035 0.0127 -0.0002 0.0011 58 FE2 4f3+ 0.0034 -0.0005 -0.0020 0.0019 -0.0008 -0.0014 -0.0098 -0.0043 0.0084 0.0119 59 H1 1s 0.1456 -0.1813 0.0197 0.1221 -0.1514 -0.2663 0.0306 0.0332 0.2906 -0.0493 60 H1 1s -0.3035 0.4522 0.3912 -0.0717 0.3372 -0.6830 0.0988 0.0498 1.0375 -0.1287 61 H23 1s -0.4139 0.2300 -0.1085 -0.0628 0.1825 0.2609 -0.0680 -0.0510 0.5922 -0.0889 62 H23 1s 1.1028 -0.5463 0.1537 -0.3430 -0.5934 0.6047 0.1952 0.0188 2.0958 -0.2193 63 O1 1s 0.0024 0.0105 -0.1055 -0.0765 0.0416 0.0693 -0.0452 -0.0015 -0.2885 0.2759 64 O1 1s 0.0753 -0.1068 0.0012 -0.0590 -0.0297 0.1880 -0.0629 -0.0068 -0.1992 0.5059 65 O1 2px -0.0266 0.1800 0.0991 0.0602 0.1109 -0.7193 0.0792 0.0732 0.5164 -0.0739 66 O1 2px -0.0404 -0.1307 -0.4230 -0.2757 0.0170 1.5961 -0.2060 -0.1623 -1.5995 0.1223 67 O1 2px 0.3335 -0.3238 -0.2469 -0.1479 -0.0942 0.1227 -0.0424 0.0184 -0.7909 0.0440 68 O1 2pz 0.2215 0.0663 -0.0710 0.0899 -0.2305 -0.0252 -0.7762 0.5240 0.0161 -0.0364 69 O1 2pz -0.5270 -0.2539 0.2540 -0.2069 0.2878 0.0336 1.4073 -1.0886 -0.0341 0.0017 70 O1 2pz -0.4891 -0.1088 -0.1719 0.1500 -0.4946 -0.0354 -1.5461 -0.1411 0.0795 -0.3324 71 O1 3d0 -0.0202 0.0264 0.0133 -0.0019 0.0313 0.0587 -0.0156 -0.0072 -0.0062 0.2651 72 O1 3d1+ -0.0379 -0.0263 0.0306 -0.0074 -0.0225 -0.0134 0.0906 -0.0975 0.0045 0.1530 73 O1 3d2+ 0.0233 -0.0083 0.0089 0.0295 -0.0032 -0.0759 0.0080 0.0092 0.0557 0.1279 74 O23 1s -0.0298 -0.0067 0.0663 0.1103 -0.0087 -0.0573 -0.0405 -0.0255 -0.5667 0.5442 75 O23 1s -0.0715 0.1241 0.0370 0.0292 0.0560 -0.1817 -0.0570 -0.0397 -0.3762 0.9727 76 O23 2px -0.0730 0.0871 -0.7419 -0.7928 -0.0581 -0.6296 0.0138 0.0216 -0.5381 0.0652 77 O23 2px 0.0882 -0.0171 1.1026 1.1201 0.1604 1.0603 -0.0188 -0.0409 1.6462 -0.1036 78 O23 2px 0.6443 -0.3323 -0.3897 -0.1844 -0.4554 -0.8597 0.2262 0.1320 0.7751 -0.0051 79 O23 2py -0.1906 0.1806 0.3978 0.6412 0.2604 -0.4409 -0.0336 0.0499 -0.9127 0.1109 80 O23 2py 0.2402 -0.1604 -0.7916 -1.2323 -0.2949 1.1408 0.0303 -0.1256 2.8225 -0.1756 81 O23 2py 0.2529 -0.2384 -0.0583 -0.0531 0.0764 0.5822 0.0032 -0.0016 1.3788 -0.0459 82 O23 2pz 0.3913 -0.1936 -0.1387 0.1482 0.0986 -0.1739 -0.6396 -1.1478 0.0208 -0.0786 83 O23 2pz -0.8498 0.5271 0.2510 -0.3173 -0.0682 0.3052 0.9932 2.1601 -0.0390 0.0472 84 O23 2pz -0.7869 0.3008 0.1563 -0.2771 -0.1892 -0.2228 -2.7687 -1.7761 0.1441 -0.6366 85 O23 3d2- -0.0436 0.0237 -0.0615 -0.0683 0.0042 0.0681 -0.0091 -0.0152 0.0972 0.2000 86 O23 3d1- 0.0482 -0.0496 0.0083 0.0218 -0.0325 -0.0254 -0.0121 -0.1460 -0.0177 -0.2490 87 O23 3d0 0.0351 -0.0262 0.0098 -0.0166 -0.0363 -0.0601 -0.0012 -0.0006 -0.0188 0.4911 88 O23 3d1+ 0.0331 -0.0077 0.0033 0.0012 -0.0322 -0.0192 -0.0209 -0.0436 -0.0107 -0.1223 89 O23 3d2+ 0.0264 0.0138 -0.0623 -0.0774 -0.0061 -0.0322 0.0043 -0.0035 -0.0548 -0.1229 90 N12 1s 0.0060 -0.0102 -0.0078 0.0183 0.0124 -0.0106 -0.0018 0.0071 -0.0103 0.0005 91 N12 2px 0.1517 0.9683 -0.2530 0.3288 -0.4980 0.1340 0.1310 -0.2134 0.0576 -0.0090 92 N12 2px -0.3719 -1.1305 0.1623 -0.4013 0.4899 -0.1978 -0.1383 0.0011 -0.1610 -0.0150 93 N12 2py -0.1628 -0.6406 -0.4064 0.2584 -0.0759 -0.0751 0.0285 0.0668 0.1097 -0.0112 94 N12 2py -0.0179 0.6403 0.5663 -0.1563 -0.0281 -0.0302 -0.2694 0.0464 -0.2924 -0.0378 95 N12 2pz 0.0662 0.1083 0.8414 -0.7344 0.1048 0.0018 -0.1750 -0.0350 -0.0364 -0.0056 96 N12 2pz 0.1327 -0.3577 -1.1572 0.8958 -0.1403 -0.0852 -0.0548 0.1553 0.2919 -0.0895 97 N3 1s -0.0011 0.0082 -0.0125 -0.0035 -0.0031 0.0124 0.0008 -0.0063 -0.0040 0.0001 98 N3 2px -0.1311 -0.0655 0.1326 -0.0769 -0.7296 -0.0147 0.0978 -0.0962 -0.0898 0.0093 99 N3 2px 0.2950 -0.1042 -0.0230 0.1642 0.5535 -0.1306 0.0099 0.2024 0.1849 0.0180 100 N3 2pz -0.0508 -0.0289 0.1230 -0.0312 -0.2420 -0.0382 0.0027 -0.0291 -0.0116 -0.0001 101 N3 2pz 0.1145 0.2012 -0.2557 0.2414 0.3418 0.0760 -0.0249 -0.2007 0.1417 -0.0566 102 N45 1s -0.0101 0.0033 0.0066 0.0116 -0.0001 -0.0124 0.0037 -0.0026 -0.0129 0.0025 103 N45 2px -0.2182 -0.3510 -0.0648 0.0579 -0.0712 0.1037 -0.0821 0.1260 0.0713 0.0627 104 N45 2px 0.4095 0.5677 -0.0383 -0.1707 0.1375 -0.1303 0.0746 0.0887 -0.1935 0.0872 105 N45 2py -0.2572 0.2038 -0.1082 -0.0189 0.0103 -0.0140 -0.0213 -0.0499 0.1121 0.1080 106 N45 2py 0.5686 -0.4428 0.1638 0.2967 -0.0546 -0.1291 0.3286 -0.0205 -0.3118 0.1410 107 N45 2pz -0.6398 0.0568 -0.1157 0.1439 -0.0251 -0.0247 -0.1549 -0.0308 0.0114 -0.0798 108 N45 2pz 1.0153 -0.1849 0.1734 -0.0387 -0.0190 0.0150 -0.0419 0.1450 -0.2404 0.0529 109 N6 1s -0.0107 -0.0021 -0.0079 -0.0085 0.0026 0.0119 -0.0040 0.0033 -0.0052 0.0008 110 N6 2px 0.2154 -0.0345 -0.0054 -0.0792 -0.0327 0.0338 -0.0151 0.0344 -0.0660 -0.0664 111 N6 2px -0.3096 0.0299 0.0860 0.1460 -0.0289 -0.1585 -0.0292 -0.1148 0.1750 -0.0728 112 N6 2pz -0.3851 0.0166 -0.0945 0.0290 0.0547 0.0178 -0.0548 -0.0359 0.0082 -0.0410 113 N6 2pz 0.6711 0.0217 0.0556 -0.1313 -0.0548 -0.0677 0.0570 -0.1880 -0.1324 0.0213 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2111 2.2435 2.2590 2.3177 2.4532 2.4737 2.5131 2.5692 2.6782 2.6933 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0034 -0.0096 -0.1329 -0.0062 -0.0132 -0.2202 -0.0022 -0.0078 -0.0058 -0.0556 2 FE1 1s 0.0132 -0.0344 -0.4823 -0.0236 -0.0522 -0.8740 -0.0022 -0.0316 -0.0197 -0.1900 3 FE1 1s -0.0098 0.0158 0.2443 0.0158 0.0417 0.6936 -0.0041 0.0277 0.0018 0.0142 4 FE1 1s -0.0054 0.0981 0.9343 0.0069 -0.0364 -0.6380 0.2318 -0.0336 0.0630 0.5741 5 FE1 1s 0.1382 0.3312 4.1035 0.1260 0.0299 0.8837 -1.3900 0.0642 -0.1640 -1.0420 6 FE1 1s 0.0112 0.0332 0.3779 0.0096 0.0009 0.0316 -0.1337 0.0024 -0.0053 -0.0046 7 FE1 2px -0.0419 0.0145 -0.0001 -0.0819 -0.0416 0.0050 0.0004 -0.0984 0.0335 -0.0139 8 FE1 2px -0.3327 0.1147 -0.0008 -0.6528 -0.3339 0.0401 0.0030 -0.7934 0.2722 -0.1128 9 FE1 2px 0.4150 -0.1330 0.0001 0.7961 0.4406 -0.0527 -0.0054 1.0310 -0.3027 0.1294 10 FE1 2px -1.0098 0.0296 0.0011 -0.6006 -0.9501 0.0847 0.0161 -1.0793 0.0100 0.0375 11 FE1 2px -0.2949 0.0092 -0.0009 -0.1901 -0.1934 0.0206 0.0002 -0.2884 0.0861 0.0030 12 FE1 2pz 0.0024 -0.0086 -0.1021 -0.0036 -0.0026 -0.0416 0.0648 0.0001 0.0095 0.0878 13 FE1 2pz 0.0187 -0.0686 -0.8107 -0.0284 -0.0207 -0.3342 0.5214 0.0007 0.0770 0.7109 14 FE1 2pz -0.0214 0.0858 1.0210 0.0360 0.0279 0.4548 -0.6252 0.0008 -0.0928 -0.8550 15 FE1 2pz 0.0006 -0.1748 -2.0148 -0.0578 -0.0430 -0.8032 0.6910 -0.0064 0.0259 0.1151 16 FE1 2pz -0.0362 -0.1017 -1.1981 -0.0332 -0.0080 -0.2435 0.4560 -0.0121 0.0287 0.1271 17 FE1 3d0 -0.0017 0.0002 -0.0066 -0.0002 -0.0011 -0.0269 0.0014 -0.0008 0.0067 0.0578 18 FE1 3d0 0.0074 0.0072 0.1018 0.0033 0.0026 0.0658 -0.0586 0.0027 -0.0148 -0.1044 19 FE1 3d0 -0.0161 0.0405 0.3976 0.0062 0.0172 0.2220 -0.1757 -0.0154 0.0108 0.0145 20 FE1 3d1+ -0.0503 0.0466 -0.0044 0.0117 -0.0458 0.0053 0.0024 -0.0472 -0.0742 0.0201 21 FE1 3d1+ 0.2455 -0.0885 0.0100 -0.0140 0.1921 -0.0169 -0.0074 0.0928 0.2181 -0.0909 22 FE1 3d1+ 0.3271 0.1651 -0.0177 0.0316 0.4424 -0.0313 -0.0084 0.5495 -0.1370 0.0060 23 FE1 3d2+ 0.0250 0.0072 -0.0037 0.0952 -0.0017 -0.0004 -0.0006 -0.0225 0.0441 -0.0162 24 FE1 3d2+ -0.1207 -0.0438 0.0120 -0.2434 -0.0466 0.0041 0.0029 0.0564 -0.1415 0.0681 25 FE1 3d2+ -0.1832 -0.1050 0.0124 -0.3751 -0.0051 0.0141 0.0013 -0.2840 0.0117 -0.0226 26 FE1 4f0 0.0005 -0.0001 -0.0039 -0.0002 -0.0006 -0.0088 -0.0110 -0.0005 -0.0020 -0.0186 27 FE1 4f1+ 0.0119 0.0033 -0.0005 -0.0016 0.0088 -0.0006 0.0000 0.0013 0.0036 -0.0028 28 FE1 4f2+ -0.0121 -0.0082 0.0009 -0.0138 -0.0072 0.0005 0.0005 -0.0040 -0.0115 0.0061 29 FE1 4f3+ 0.0003 -0.0011 -0.0142 -0.0004 -0.0008 -0.0134 -0.0069 -0.0004 -0.0020 -0.0188 30 FE2 1s 0.0055 0.0093 0.0705 -0.0012 -0.0054 -0.1433 0.2443 -0.0010 0.0049 -0.0359 31 FE2 1s 0.0221 0.0359 0.2703 -0.0056 -0.0235 -0.6116 0.9911 -0.0051 0.0236 -0.1201 32 FE2 1s -0.0194 -0.0245 -0.1785 0.0066 0.0247 0.6123 -0.8363 0.0079 -0.0354 -0.0184 33 FE2 1s 0.0191 -0.0318 -0.4100 -0.0246 -0.0688 -1.3605 0.3704 -0.0330 0.0712 0.5056 34 FE2 1s -0.1539 -0.3496 -4.1082 -0.1077 0.0332 0.2216 1.0451 -0.0345 0.1095 0.5825 35 FE2 1s -0.0078 -0.0364 -0.4331 -0.0126 -0.0053 -0.0760 0.1284 -0.0033 0.0172 0.1308 36 FE2 2px 0.1206 -0.0087 0.0032 -0.0237 0.0728 -0.0022 0.0011 -0.0481 -0.0346 0.0026 37 FE2 2px 0.9721 -0.0705 0.0260 -0.1917 0.5933 -0.0178 0.0089 -0.3948 -0.2859 0.0216 38 FE2 2px -1.2269 0.0965 -0.0331 0.2347 -0.7911 0.0254 -0.0095 0.4875 0.2928 -0.0176 39 FE2 2px 1.2856 -0.2673 0.0389 0.1611 1.1355 -0.0690 -0.0154 0.1810 0.5654 -0.0388 40 FE2 2px 0.3846 -0.0886 0.0111 0.0548 0.2662 -0.0141 -0.0029 -0.0068 0.1188 0.0046 41 FE2 2pz -0.0042 -0.0046 -0.0419 0.0000 0.0026 0.0454 0.0664 0.0019 -0.0024 -0.0383 42 FE2 2pz -0.0334 -0.0372 -0.3381 -0.0003 0.0211 0.3711 0.5431 0.0154 -0.0197 -0.3154 43 FE2 2pz 0.0411 0.0509 0.4639 0.0015 -0.0267 -0.4654 -0.6502 -0.0186 0.0236 0.3863 44 FE2 2pz -0.0283 -0.1580 -1.5824 -0.0336 0.0044 0.0076 0.3834 0.0032 0.0516 0.3449 45 FE2 2pz -0.0338 -0.1131 -1.3262 -0.0363 -0.0019 -0.0252 0.3491 -0.0084 0.0463 0.3376 46 FE2 3d0 0.0008 0.0029 0.0332 0.0010 -0.0010 -0.0113 -0.0160 0.0000 0.0043 0.0477 47 FE2 3d0 -0.0032 -0.0158 -0.1861 -0.0064 -0.0005 -0.0076 0.0654 -0.0009 -0.0036 -0.0575 48 FE2 3d0 0.0418 -0.0535 -0.3260 0.0013 0.0100 -0.0193 0.1874 0.0204 0.0093 0.0752 49 FE2 3d1+ -0.0207 -0.0304 0.0037 -0.0347 -0.0416 0.0038 0.0033 -0.0455 -0.1036 0.0149 50 FE2 3d1+ 0.0596 0.0349 -0.0065 0.1441 0.1025 -0.0145 -0.0143 0.2618 0.4842 -0.0475 51 FE2 3d1+ 0.3305 -0.2166 0.0119 0.0797 0.6602 -0.0317 -0.0057 -0.0526 0.1798 0.0066 52 FE2 3d2+ -0.0558 0.0207 -0.0029 0.0262 0.0511 -0.0015 0.0026 -0.0471 -0.0714 0.0074 53 FE2 3d2+ 0.1382 -0.0857 0.0086 -0.0474 -0.1277 0.0011 -0.0104 0.2026 0.3325 -0.0274 54 FE2 3d2+ 0.5040 -0.2176 0.0418 -0.0579 0.0979 -0.0075 0.0054 -0.1267 0.0077 -0.0229 55 FE2 4f0 0.0000 0.0004 0.0077 0.0004 -0.0001 0.0014 -0.0251 -0.0004 0.0006 0.0109 56 FE2 4f1+ -0.0022 0.0061 -0.0006 -0.0078 -0.0061 0.0009 0.0007 -0.0138 -0.0203 0.0009 57 FE2 4f2+ -0.0122 0.0136 -0.0012 0.0002 0.0016 0.0003 0.0007 -0.0172 -0.0394 0.0038 58 FE2 4f3+ 0.0003 0.0004 0.0023 0.0000 0.0003 0.0004 0.0229 0.0005 -0.0011 -0.0139 59 H1 1s 0.1019 -0.0093 0.0208 -0.1109 0.0178 -0.1565 0.1069 -0.0186 -0.4043 -0.4214 60 H1 1s 0.1805 -0.2868 -0.0007 -0.2603 0.1278 0.3215 -0.1413 -0.4377 0.2731 0.1312 61 H23 1s -0.1133 0.0246 0.0259 0.1088 -0.0394 -0.3054 0.2005 0.0164 0.2903 -0.6716 62 H23 1s -0.1999 0.2697 -0.1108 0.2744 -0.0888 0.6269 -0.2847 0.4651 -0.2472 0.2519 63 O1 1s -0.0446 0.7792 -0.2097 0.2637 -0.0967 -0.4583 0.3074 0.3923 -0.4819 -0.4680 64 O1 1s -0.2275 1.1981 -0.3598 0.5785 -0.2614 -0.8443 0.4843 1.0006 -0.8557 -0.6869 65 O1 2px 0.1490 0.0301 0.0062 -0.1429 0.0596 -0.0225 0.0635 -0.1865 -0.1003 -0.1998 66 O1 2px -0.3671 0.0088 0.0294 0.3461 -0.1448 0.1803 -0.1888 0.4024 0.4679 0.6716 67 O1 2px -0.1876 0.2608 0.0730 0.2709 -0.1522 -0.4156 0.1909 0.5361 -0.3569 -0.1387 68 O1 2pz -0.0226 -0.0031 -0.0135 -0.0145 -0.0295 0.0411 0.1106 -0.0537 -0.1293 0.0560 69 O1 2pz 0.3130 -0.0427 -0.0690 0.1348 0.2711 -0.1336 -0.1952 0.2827 0.4681 -0.1495 70 O1 2pz 0.6411 -0.1256 -0.3102 0.2562 0.3031 -0.0018 0.0478 0.1961 0.0146 0.0961 71 O1 3d0 -0.2106 -0.3953 -0.2379 0.3943 0.1770 0.2392 0.0286 -0.1238 -0.3309 -0.3690 72 O1 3d1+ -0.2557 0.0689 0.2847 -0.1517 -0.0407 0.2084 0.4151 -0.2365 -0.6294 0.2068 73 O1 3d2+ -0.0885 -0.2957 -0.1210 0.1821 0.1523 0.3071 -0.0838 -0.3153 0.3335 0.2383 74 O23 1s 0.0864 -0.7905 -0.1671 -0.2970 0.0355 -0.9118 0.6103 -0.4157 0.3641 -0.9000 75 O23 1s 0.3009 -1.2140 -0.3107 -0.6369 0.1458 -1.6623 0.9685 -1.0438 0.6767 -1.3625 76 O23 2px 0.0673 -0.0034 -0.0027 -0.0137 0.0790 0.0256 -0.0579 -0.1947 0.0186 0.1645 77 O23 2px -0.1576 0.0902 -0.0524 0.0205 -0.2165 -0.1819 0.1714 0.5230 -0.0182 -0.5457 78 O23 2px -0.0950 -0.0323 -0.1059 0.1378 -0.1027 0.3970 -0.1847 0.4991 -0.4115 0.1045 79 O23 2py 0.1486 0.0290 -0.0021 -0.1592 0.0285 0.0456 -0.1020 -0.1064 -0.0671 0.2886 80 O23 2py -0.3665 -0.0236 -0.0886 0.3834 -0.0789 -0.3181 0.3020 0.1689 0.3425 -0.9495 81 O23 2py -0.1758 0.2771 -0.2254 0.2413 -0.0602 0.7011 -0.3328 0.3694 -0.1513 0.2434 82 O23 2pz 0.0185 -0.0016 -0.0317 0.0142 0.0384 0.0698 0.2101 0.0611 0.1448 0.0326 83 O23 2pz -0.3068 0.0256 -0.1384 -0.1423 -0.2966 -0.1881 -0.3446 -0.2993 -0.4937 -0.0231 84 O23 2pz -0.7486 0.0699 -0.6898 -0.2950 -0.2794 0.0837 0.0924 -0.2461 0.0472 0.1769 85 O23 3d2- 0.1412 -0.2359 -0.2068 -0.4959 -0.2608 0.5363 -0.1521 0.6047 -0.3423 0.3393 86 O23 3d1- 0.0673 -0.0680 -0.4897 0.1130 -0.6340 -0.2909 -0.6678 -0.4021 -0.6573 -0.0183 87 O23 3d0 0.2531 0.3179 -0.5266 -0.4133 -0.1369 0.5256 0.0341 0.1485 0.2297 -0.6103 88 O23 3d1+ -0.6307 0.1002 -0.2951 -0.5423 0.9484 -0.2399 -0.4019 0.1577 -0.2136 -0.0329 89 O23 3d2+ 0.0283 -0.9045 0.2390 -0.4828 -0.2335 -0.3139 0.0847 0.3869 -0.0649 -0.1868 90 N12 1s 0.0014 0.0004 -0.0024 0.0004 -0.0007 -0.0074 0.0060 -0.0011 0.0025 0.0103 91 N12 2px 0.0352 0.0085 -0.0583 -0.0214 0.0086 -0.0310 0.0255 -0.0147 0.0229 0.0248 92 N12 2px -0.0097 -0.0062 -0.0576 0.2730 -0.0269 -0.0677 0.0333 0.1329 0.0191 0.0131 93 N12 2py -0.0170 -0.0042 -0.1012 -0.0147 -0.0347 -0.0517 0.0453 -0.0426 0.0259 0.0454 94 N12 2py -0.0001 -0.0306 -0.0821 -0.1668 0.0564 -0.1030 0.0577 -0.0607 0.0147 0.0240 95 N12 2pz 0.0034 0.0143 -0.0592 -0.0251 -0.0205 -0.0437 0.0466 -0.0284 0.0235 0.0348 96 N12 2pz -0.0580 -0.0681 0.0082 0.0466 -0.0818 0.0469 -0.0338 -0.1188 0.0306 0.0774 97 N3 1s -0.0011 -0.0004 -0.0015 -0.0006 0.0006 -0.0037 0.0029 0.0019 -0.0010 0.0064 98 N3 2px 0.0003 0.0154 0.0645 -0.0200 -0.0220 0.0355 -0.0281 -0.0504 0.0285 -0.0440 99 N3 2px 0.0042 -0.0216 0.0483 0.0017 0.0431 0.0568 -0.0338 0.0304 0.0063 -0.0254 100 N3 2pz -0.0011 -0.0217 -0.0276 0.0203 0.0156 -0.0251 0.0235 0.0253 -0.0144 0.0264 101 N3 2pz 0.0501 0.0677 -0.0059 -0.0444 0.0841 0.0158 -0.0208 0.1230 -0.0241 0.0429 102 N45 1s 0.0000 0.0016 0.0031 -0.0012 0.0000 -0.0086 -0.0026 -0.0020 -0.0022 0.0056 103 N45 2px 0.0109 0.0193 0.0344 -0.0291 -0.0036 -0.0204 -0.0165 -0.0328 -0.0183 0.0148 104 N45 2px -0.2343 0.0458 0.0511 0.1346 0.0273 -0.0651 0.0306 0.0790 -0.1046 0.0120 105 N45 2py 0.0440 0.0063 0.0607 -0.0033 0.0493 -0.0404 -0.0291 -0.0215 -0.0242 0.0255 106 N45 2py 0.1636 -0.0478 0.1287 -0.0625 -0.0544 -0.1036 0.0540 -0.0621 -0.0068 -0.0220 107 N45 2pz -0.0426 -0.0176 -0.0444 0.0171 -0.0273 0.0463 0.0227 0.0194 0.0215 -0.0172 108 N45 2pz 0.0015 0.0539 -0.0485 -0.0325 -0.1405 -0.0256 0.0464 0.0323 -0.0431 -0.0611 109 N6 1s 0.0008 -0.0013 0.0015 0.0010 -0.0011 -0.0041 -0.0016 0.0014 0.0028 0.0025 110 N6 2px 0.0401 0.0026 -0.0352 -0.0175 0.0454 0.0214 0.0180 -0.0315 -0.0333 -0.0090 111 N6 2px -0.0044 -0.0285 -0.0591 0.0063 -0.0281 0.0610 -0.0268 -0.0198 -0.0555 0.0101 112 N6 2pz 0.0353 0.0124 -0.0214 -0.0185 0.0283 0.0218 0.0123 -0.0182 -0.0238 -0.0048 113 N6 2pz 0.0248 -0.0720 -0.0214 0.0355 0.1541 -0.0233 0.0220 -0.0238 0.0368 -0.0307 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7122 2.8565 3.0682 3.2817 3.5341 4.9673 4.9712 5.0189 5.0281 5.2204 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0130 -0.2709 -0.0038 0.4572 0.4239 -0.0249 -0.0013 0.0121 0.0291 0.0162 2 FE1 1s -0.0472 -1.1223 -0.0163 2.0297 1.9547 -0.1219 -0.0063 0.0606 0.1457 0.0804 3 FE1 1s 0.0170 1.0320 0.0172 -2.2694 -2.4083 0.1640 0.0089 -0.0866 -0.2076 -0.1107 4 FE1 1s 0.0826 -0.3044 -0.0096 3.1470 3.1117 -0.3524 -0.0147 0.1202 0.2918 0.1706 5 FE1 1s -0.1081 -0.1728 0.0211 -1.5350 -0.8183 -0.2073 0.0018 0.0656 0.1606 0.2951 6 FE1 1s 0.0016 -0.0108 0.0015 0.1856 0.0260 -0.0358 0.0000 0.0037 0.0092 0.0392 7 FE1 2px 0.0657 -0.0001 0.0197 -0.0002 0.0000 0.0000 -0.0014 0.0029 -0.0013 -0.0001 8 FE1 2px 0.5340 -0.0006 0.1632 -0.0015 0.0001 -0.0002 -0.0127 0.0266 -0.0116 -0.0005 9 FE1 2px -0.6193 -0.0008 -0.1277 0.0020 0.0004 0.0003 0.0184 -0.0400 0.0173 0.0011 10 FE1 2px -0.2578 0.0182 -0.7058 -0.0019 -0.0058 -0.0011 0.0057 0.0500 -0.0210 0.0035 11 FE1 2px -0.0611 0.0060 -0.1045 0.0017 0.0054 -0.0005 -0.0123 -0.0044 0.0026 0.0026 12 FE1 2pz 0.0137 0.0486 0.0003 -0.0115 -0.0074 0.0013 0.0001 -0.0006 -0.0014 -0.0007 13 FE1 2pz 0.1111 0.3980 0.0026 -0.0948 -0.0614 0.0117 0.0005 -0.0054 -0.0130 -0.0086 14 FE1 2pz -0.1328 -0.4733 -0.0035 0.2029 0.2306 -0.0292 -0.0015 0.0166 0.0393 0.0258 15 FE1 2pz 0.0065 -0.1287 -0.0040 -2.1510 -1.7720 0.2903 0.0088 -0.0815 -0.2010 -0.2262 16 FE1 2pz 0.0089 0.0657 -0.0047 -0.0043 -0.0122 0.0793 -0.0002 -0.0183 -0.0460 -0.1154 17 FE1 3d0 0.0078 -0.0434 -0.0005 -0.0622 -0.0551 0.0183 0.0007 -0.0066 -0.0161 -0.0083 18 FE1 3d0 -0.0123 0.1749 0.0034 0.3414 0.1372 -0.0674 -0.0017 0.0152 0.0390 0.0357 19 FE1 3d0 -0.0050 -0.1973 -0.0061 1.0266 0.6828 -0.0605 -0.0049 0.0407 0.0964 0.0941 20 FE1 3d1+ -0.0795 0.0021 -0.1128 -0.0004 -0.0009 0.0001 -0.0015 -0.0029 0.0010 0.0005 21 FE1 3d1+ 0.4313 -0.0091 0.5180 -0.0006 0.0026 -0.0003 -0.0087 0.0331 -0.0138 -0.0028 22 FE1 3d1+ 0.0677 -0.0051 0.2274 0.0059 0.0048 -0.0006 0.0051 -0.0329 0.0127 -0.0020 23 FE1 3d2+ 0.0733 -0.0004 0.0298 0.0000 -0.0004 0.0000 -0.0006 0.0014 -0.0006 0.0002 24 FE1 3d2+ -0.3354 0.0036 -0.2039 0.0000 0.0007 0.0002 0.0067 -0.0179 0.0080 -0.0003 25 FE1 3d2+ 0.1297 0.0060 -0.2478 0.0044 -0.0028 -0.0007 -0.0035 0.0272 -0.0136 0.0018 26 FE1 4f0 -0.0030 -0.0018 0.0006 0.0329 -0.0705 -0.0173 0.0029 -0.0443 -0.1038 -0.6775 27 FE1 4f1+ 0.0181 -0.0005 0.0364 0.0004 0.0011 -0.0006 -0.0163 0.0730 -0.0326 0.1463 28 FE1 4f2+ -0.0302 0.0007 -0.0515 0.0002 -0.0002 0.0006 0.0139 -0.0679 0.0306 0.0799 29 FE1 4f3+ -0.0032 -0.0078 0.0004 -0.0133 -0.0760 0.0266 0.0029 -0.0412 -0.1012 0.7115 30 FE2 1s -0.0078 -0.3754 -0.0075 -0.4793 0.1925 0.0157 -0.0006 0.0133 0.0302 -0.0186 31 FE2 1s -0.0283 -1.6240 -0.0333 -2.2027 0.9187 0.0785 -0.0034 0.0693 0.1575 -0.0927 32 FE2 1s 0.0072 1.6860 0.0376 2.6683 -1.2187 -0.1082 0.0058 -0.1069 -0.2432 0.1263 33 FE2 1s 0.0643 -1.4543 -0.0419 -3.9614 1.4512 0.1728 -0.0102 0.1766 0.4011 -0.2819 34 FE2 1s 0.0488 0.8308 -0.0112 1.5620 0.1174 0.2576 -0.0003 -0.0887 -0.2169 -0.2574 35 FE2 1s 0.0171 -0.0226 -0.0011 -0.1729 -0.0411 0.0399 0.0006 -0.0084 -0.0202 -0.0356 36 FE2 2px 0.0066 -0.0003 0.0137 0.0000 0.0000 -0.0002 0.0001 0.0003 0.0000 -0.0002 37 FE2 2px 0.0534 -0.0021 0.1161 0.0002 0.0005 -0.0011 -0.0001 0.0047 -0.0009 -0.0019 38 FE2 2px -0.0860 0.0019 -0.0779 -0.0010 -0.0007 -0.0001 0.0026 0.0058 -0.0025 0.0028 39 FE2 2px -0.1011 0.0080 -0.6752 0.0080 -0.0016 0.0034 0.0168 -0.2710 0.1160 0.0028 40 FE2 2px -0.0942 0.0042 -0.1106 0.0025 0.0028 0.0024 -0.0019 -0.0115 0.0045 -0.0023 41 FE2 2pz -0.0059 -0.0313 -0.0005 -0.0061 0.0038 0.0011 -0.0004 -0.0002 -0.0004 -0.0006 42 FE2 2pz -0.0485 -0.2606 -0.0038 -0.0503 0.0323 0.0109 -0.0028 -0.0022 -0.0056 -0.0055 43 FE2 2pz 0.0597 0.3546 0.0067 0.2126 -0.1425 -0.0278 0.0002 -0.0054 -0.0089 0.0172 44 FE2 2pz 0.0478 -0.5261 -0.0280 -2.7587 0.6669 0.2463 -0.0083 0.1115 0.2372 -0.2271 45 FE2 2pz 0.0410 0.0742 -0.0036 -0.0300 0.0598 0.1106 0.0010 -0.0225 -0.0523 -0.0888 46 FE2 3d0 0.0074 -0.0141 0.0006 0.0850 -0.0223 -0.0078 -0.0001 0.0001 0.0007 0.0151 47 FE2 3d0 -0.0098 0.0578 -0.0016 -0.3953 -0.0219 0.0400 0.0004 -0.0037 -0.0114 -0.0581 48 FE2 3d0 0.0184 -0.5311 -0.0147 -1.1781 0.1514 0.1116 -0.0003 0.0409 0.0900 -0.0373 49 FE2 3d1+ -0.0295 -0.0015 0.0962 -0.0008 0.0004 -0.0001 -0.0022 0.0210 -0.0092 0.0000 50 FE2 3d1+ -0.0037 0.0078 -0.4687 0.0039 -0.0021 0.0011 0.0134 -0.1148 0.0499 0.0027 51 FE2 3d1+ -0.1243 0.0078 -0.2271 0.0106 0.0074 0.0008 0.0079 -0.1052 0.0423 0.0009 52 FE2 3d2+ -0.0037 -0.0012 0.0226 -0.0010 -0.0003 0.0000 0.0011 0.0116 -0.0050 -0.0002 53 FE2 3d2+ -0.0317 0.0054 -0.1762 0.0033 0.0019 0.0002 -0.0025 -0.0687 0.0295 0.0020 54 FE2 3d2+ 0.0975 -0.0031 -0.2427 -0.0082 -0.0133 0.0049 -0.0107 -0.0334 0.0146 -0.0012 55 FE2 4f0 0.0019 0.0014 -0.0004 -0.0001 0.0959 0.7149 0.0266 -0.2588 -0.6318 -0.0205 56 FE2 4f1+ 0.0066 -0.0004 0.0406 0.0000 0.0004 -0.0003 0.8650 -0.4447 0.2176 0.0048 57 FE2 4f2+ 0.0028 -0.0009 0.0573 -0.0007 0.0008 0.0152 -0.5004 -0.7971 0.3221 0.0054 58 FE2 4f3+ -0.0022 0.0037 0.0006 0.0530 -0.0729 0.6965 -0.0161 0.2841 0.6441 -0.0176 59 H1 1s 0.5449 0.3034 -0.3978 -0.0543 0.1115 -0.0029 -0.0058 0.0032 -0.0062 -0.0038 60 H1 1s -0.1620 0.0465 -0.1145 0.0697 -0.3528 0.0203 -0.0348 0.0088 -0.0866 0.0050 61 H23 1s -0.7090 0.6201 0.4051 -0.1122 0.2375 -0.0065 0.0057 -0.0080 -0.0052 -0.0048 62 H23 1s 0.2276 0.0695 0.1291 0.1371 -0.7183 0.0414 0.0441 -0.1002 -0.1212 0.0289 63 O1 1s 0.2897 -0.2320 1.4404 0.2893 -0.9319 0.0027 0.0029 0.0849 -0.2122 -0.0068 64 O1 1s 0.4248 -0.2010 2.5667 0.5304 -1.8511 0.0041 0.0145 0.1382 -0.4180 -0.0147 65 O1 2px 0.1684 -0.0395 0.0849 0.0540 -0.1716 0.0014 -0.0134 0.0250 -0.0562 -0.0037 66 O1 2px -0.6916 -0.2007 -0.3405 -0.2271 0.9358 -0.0111 0.0389 -0.0714 0.2657 0.0118 67 O1 2px 0.2211 -0.2458 0.3510 -0.0563 0.4031 -0.0265 0.0247 0.0456 0.0581 -0.0128 68 O1 2pz -0.0788 0.0232 -0.0089 0.0566 0.0143 -0.0034 0.0110 0.0170 -0.0364 0.0018 69 O1 2pz 0.2748 -0.1057 0.0317 -0.4875 -0.1159 0.0366 -0.0213 -0.0856 0.1127 -0.0283 70 O1 2pz -0.0473 0.1535 -0.0089 0.7885 0.1999 -0.0131 0.0068 -0.0265 -0.0407 -0.0062 71 O1 3d0 0.4235 0.1578 -0.0361 -0.0630 0.1649 -0.0021 0.0026 0.0178 0.0044 -0.0003 72 O1 3d1+ -0.3810 0.0840 -0.0289 0.2387 0.0511 -0.0156 0.0019 0.0364 -0.0403 0.0133 73 O1 3d2+ -0.3641 -0.3721 0.5228 0.0918 -0.2294 0.0023 -0.0002 0.0145 -0.0359 0.0002 74 O23 1s -0.5202 -0.3927 -1.4310 0.5979 -1.8897 0.0133 0.0122 -0.2788 -0.2359 -0.0038 75 O23 1s -0.7712 -0.2726 -2.5379 1.0942 -3.7463 0.0239 0.0163 -0.5334 -0.4957 -0.0140 76 O23 2px 0.1084 0.0378 -0.0850 -0.0541 0.1709 -0.0023 0.0063 0.0387 0.0291 0.0015 77 O23 2px -0.3917 0.2117 0.2789 0.2280 -0.9325 0.0136 -0.0034 -0.1379 -0.1754 -0.0028 78 O23 2px 0.4234 0.2166 0.2421 0.0482 -0.4246 0.0239 0.0234 0.0290 -0.0903 0.0160 79 O23 2py 0.2299 0.0610 0.1423 -0.0960 0.2977 -0.0035 -0.0236 0.0641 0.0508 -0.0027 80 O23 2py -0.8925 0.3850 -0.5172 0.4025 -1.6209 0.0229 0.0708 -0.3000 -0.2765 0.0078 81 O23 2py 0.0954 0.3972 0.2912 0.0948 -0.6997 0.0408 0.0253 -0.0634 -0.1051 0.0274 82 O23 2pz 0.0945 0.0465 0.0094 0.1153 0.0297 -0.0052 -0.0090 -0.0492 -0.0385 0.0085 83 O23 2pz -0.3069 -0.2089 -0.0372 -0.9854 -0.2362 0.0677 0.0164 0.1703 0.0804 -0.0667 84 O23 2pz 0.0546 0.3271 0.0031 1.5974 0.4190 -0.0312 -0.0088 -0.0307 -0.0923 -0.0050 85 O23 3d2- 0.4355 -0.6549 -0.2178 0.1634 -0.4055 0.0047 -0.0027 -0.0307 -0.0387 0.0008 86 O23 3d1- -0.4020 -0.1455 -0.0327 -0.4208 -0.0903 0.0258 -0.0042 0.0588 0.0177 -0.0238 87 O23 3d0 -0.5688 0.3333 0.0352 -0.1271 0.3337 -0.0036 -0.0038 -0.0045 0.0259 -0.0015 88 O23 3d1+ -0.1684 -0.0846 -0.0109 -0.2403 -0.0503 0.0148 0.0079 0.0263 0.0136 -0.0151 89 O23 3d2+ -0.1520 0.3660 0.6807 -0.0966 0.2359 -0.0030 -0.0105 0.0413 0.0120 -0.0028 90 N12 1s 0.0046 -0.0016 0.0066 -0.0061 -0.0085 0.0322 0.0083 -0.0268 -0.0439 -0.0372 91 N12 2px 0.0286 0.0029 0.0059 -0.0064 0.0027 0.0037 0.0008 -0.0047 -0.0041 -0.0034 92 N12 2px 0.0250 -0.0740 0.2058 0.1244 0.0976 -0.0027 -0.0044 0.0168 0.0131 0.0005 93 N12 2py 0.0429 0.0049 0.0281 -0.0116 0.0046 0.0064 0.0008 -0.0021 -0.0096 -0.0076 94 N12 2py 0.0432 -0.1193 -0.0868 0.2210 0.1669 -0.0052 -0.0007 0.0218 0.0237 0.0084 95 N12 2pz 0.0352 -0.0126 0.0219 0.0054 0.0178 0.0039 0.0013 -0.0011 -0.0054 -0.0028 96 N12 2pz 0.0009 0.0868 -0.0748 0.1188 0.1648 -0.0137 -0.0014 0.0046 -0.0106 -0.0116 97 N3 1s -0.0023 -0.0005 -0.0060 -0.0029 -0.0042 0.0157 -0.0056 -0.0008 -0.0278 -0.0271 98 N3 2px 0.0438 -0.0035 0.0295 0.0049 -0.0048 -0.0027 0.0001 0.0022 0.0035 0.0030 99 N3 2px 0.0474 0.0696 0.0329 -0.1254 -0.0963 0.0024 -0.0002 0.0061 -0.0226 -0.0044 100 N3 2pz -0.0233 -0.0057 -0.0218 0.0008 0.0061 0.0030 -0.0013 -0.0019 -0.0037 -0.0035 101 N3 2pz 0.0174 0.0421 0.0751 0.0631 0.0880 -0.0074 0.0016 -0.0100 -0.0002 -0.0044 102 N45 1s 0.0011 -0.0047 0.0060 0.0113 -0.0031 -0.0252 0.0008 0.0171 -0.0420 0.0762 103 N45 2px 0.0013 0.0006 0.0036 0.0073 0.0050 -0.0035 0.0025 0.0078 -0.0047 0.0058 104 N45 2px -0.0461 -0.1221 0.1964 -0.1315 0.0356 0.0009 -0.0005 0.0219 0.0010 -0.0035 105 N45 2py 0.0012 -0.0001 0.0241 0.0126 0.0096 -0.0067 -0.0025 0.0054 -0.0052 0.0102 106 N45 2py 0.0381 -0.2079 -0.0818 -0.2333 0.0477 0.0105 0.0037 -0.0157 0.0278 -0.0056 107 N45 2pz -0.0005 0.0224 -0.0182 0.0079 -0.0127 0.0028 -0.0023 -0.0084 -0.0032 -0.0069 108 N45 2pz 0.0104 -0.0306 0.0698 0.1875 -0.0986 0.0122 0.0037 0.0283 -0.0271 0.0118 109 N6 1s 0.0002 -0.0015 -0.0064 0.0066 -0.0022 -0.0194 -0.0007 -0.0203 -0.0020 0.0371 110 N6 2px -0.0038 -0.0003 0.0225 -0.0068 -0.0047 0.0041 -0.0014 0.0094 -0.0028 -0.0058 111 N6 2px 0.0107 0.1154 0.0325 0.1284 -0.0331 -0.0047 0.0013 -0.0130 -0.0055 0.0026 112 N6 2pz -0.0027 0.0104 0.0195 0.0032 -0.0063 0.0017 0.0023 0.0039 -0.0051 -0.0033 113 N6 2pz -0.0224 -0.0127 -0.0749 0.0988 -0.0476 0.0057 -0.0027 -0.0343 0.0063 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2254 5.2754 5.2799 5.4515 5.5433 5.5767 5.6718 40.1216 40.1449 40.4567 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 0.0407 -0.0068 0.0071 -0.0167 0.0000 -0.0008 -0.0001 -0.0005 0.0001 2 FE1 1s -0.0168 0.2091 -0.0351 0.0292 -0.0956 0.0005 -0.0048 -0.0002 -0.0017 -0.0004 3 FE1 1s 0.0227 -0.3140 0.0531 -0.0174 0.1747 -0.0023 0.0097 0.0015 0.0099 0.0009 4 FE1 1s -0.0332 0.5026 -0.0890 0.0166 -0.6135 0.0139 -0.0395 -0.0200 -0.1314 -0.0012 5 FE1 1s -0.0427 -0.2335 0.0531 -0.4951 1.2421 -0.0274 0.0938 -0.0846 -0.5563 -0.0103 6 FE1 1s -0.0066 -0.0208 0.0045 -0.0158 0.0346 -0.0006 0.0029 -0.0114 -0.0749 -0.0008 7 FE1 2px -0.0001 0.0002 0.0011 0.0000 0.0001 -0.0011 -0.0031 0.0511 -0.0081 1.2422 8 FE1 2px -0.0010 0.0022 0.0113 -0.0001 0.0014 -0.0103 -0.0306 0.0306 -0.0049 0.7948 9 FE1 2px 0.0072 -0.0005 -0.0040 0.0004 -0.0018 0.0230 0.0437 -0.0098 0.0016 -0.4201 10 FE1 2px 0.0124 -0.0447 -0.2627 -0.0141 -0.0012 -0.3046 -0.0326 -0.1185 0.0180 0.2409 11 FE1 2px -0.0002 -0.0029 -0.0089 -0.0087 -0.0157 -0.1563 0.1610 -0.0349 0.0053 0.0623 12 FE1 2pz 0.0001 0.0005 0.0000 0.0033 0.0108 -0.0003 0.0007 0.0125 0.0865 0.0208 13 FE1 2pz 0.0010 0.0080 -0.0003 0.0307 0.1023 -0.0029 0.0071 0.0076 0.0526 0.0133 14 FE1 2pz -0.0030 0.0116 -0.0042 -0.0567 -0.1918 0.0052 -0.0130 -0.0039 -0.0270 -0.0072 15 FE1 2pz 0.0371 -0.2971 0.0590 0.0341 0.9138 -0.0165 0.0587 0.0338 0.2223 0.0059 16 FE1 2pz 0.0188 0.0528 -0.0136 0.0846 -0.2853 0.0065 -0.0214 0.0310 0.2035 0.0027 17 FE1 3d0 0.0014 -0.0034 0.0008 -0.0041 0.0214 -0.0002 0.0015 0.0001 0.0004 0.0001 18 FE1 3d0 -0.0058 0.0037 -0.0014 0.0405 -0.0913 -0.0002 -0.0059 -0.0035 -0.0228 -0.0003 19 FE1 3d0 -0.0156 0.1309 -0.0275 0.1083 -0.4345 0.0085 -0.0339 -0.0050 -0.0334 -0.0018 20 FE1 3d1+ 0.0034 -0.0036 -0.0231 -0.0004 0.0007 -0.0044 -0.0094 -0.0033 0.0005 -0.0011 21 FE1 3d1+ -0.0156 0.0199 0.1258 0.0018 -0.0064 0.0220 0.0857 0.0243 -0.0037 0.0121 22 FE1 3d1+ -0.0117 0.0210 0.0949 0.0126 0.0360 0.3017 -0.4347 0.0544 -0.0082 -0.0925 23 FE1 3d2+ 0.0010 0.0019 0.0133 0.0002 -0.0004 0.0056 0.0061 0.0004 -0.0001 0.0010 24 FE1 3d2+ 0.0008 -0.0119 -0.0757 -0.0008 0.0038 -0.0280 -0.0579 -0.0067 0.0010 -0.0086 25 FE1 3d2+ -0.0141 -0.0043 -0.0238 -0.0012 -0.0189 0.0948 0.3392 -0.0197 0.0030 0.0590 26 FE1 4f0 0.1126 0.6881 -0.1152 -0.1539 0.0229 0.0014 0.0096 0.0003 0.0018 0.0000 27 FE1 4f1+ 0.8571 -0.0770 -0.4797 -0.0004 0.0068 -0.0276 0.0037 -0.0017 0.0003 -0.0002 28 FE1 4f2+ 0.4860 0.1426 0.8536 -0.0014 -0.0078 0.0192 -0.0298 0.0013 -0.0002 0.0002 29 FE1 4f3+ -0.1222 0.6638 -0.1084 -0.0773 -0.0558 0.0029 -0.0024 0.0000 0.0002 0.0000 30 FE2 1s 0.0031 0.0335 -0.0055 -0.0101 0.0168 -0.0005 0.0013 -0.0004 -0.0030 0.0000 31 FE2 1s 0.0152 0.1718 -0.0280 -0.0640 0.0878 -0.0022 0.0065 0.0041 0.0266 0.0000 32 FE2 1s -0.0205 -0.2522 0.0411 0.1358 -0.1331 0.0011 -0.0097 -0.0080 -0.0520 -0.0001 33 FE2 1s 0.0464 0.3522 -0.0555 -0.4779 0.4211 0.0026 0.0288 0.0145 0.0948 0.0020 34 FE2 1s 0.0381 0.1705 -0.0426 0.5620 -1.2123 0.0244 -0.0913 0.0978 0.6423 0.0086 35 FE2 1s 0.0057 0.0046 -0.0017 0.0098 -0.0374 0.0017 -0.0031 0.0082 0.0540 0.0012 36 FE2 2px -0.0012 0.0005 0.0027 -0.0001 0.0001 -0.0022 -0.0021 1.2283 -0.1875 -0.0528 37 FE2 2px -0.0115 0.0045 0.0259 -0.0006 0.0006 -0.0218 -0.0202 0.7867 -0.1201 -0.0359 38 FE2 2px 0.0165 -0.0065 -0.0377 0.0007 -0.0015 0.0281 0.0364 -0.4158 0.0635 0.0253 39 FE2 2px 0.0199 0.0020 -0.0082 0.0070 0.0206 0.0937 -0.2834 0.2284 -0.0348 -0.1390 40 FE2 2px -0.0076 -0.0005 -0.0122 0.0085 0.0082 0.2146 -0.0741 0.0587 -0.0089 -0.0402 41 FE2 2pz 0.0001 0.0001 0.0000 -0.0102 0.0036 0.0004 0.0002 0.1873 1.2269 -0.0012 42 FE2 2pz 0.0008 0.0002 0.0002 -0.0977 0.0347 0.0039 0.0016 0.1204 0.7886 -0.0008 43 FE2 2pz -0.0025 -0.0217 0.0032 0.1867 -0.0688 -0.0072 -0.0034 -0.0649 -0.4251 0.0005 44 FE2 2pz 0.0359 0.1895 -0.0271 -0.7629 0.5445 0.0245 0.0339 0.0577 0.3780 0.0030 45 FE2 2pz 0.0134 0.0474 -0.0111 0.1477 -0.2558 0.0025 -0.0195 0.0271 0.1779 0.0032 46 FE2 3d0 -0.0024 -0.0143 0.0023 0.0169 -0.0155 -0.0006 -0.0011 -0.0006 -0.0040 0.0000 47 FE2 3d0 0.0094 0.0318 -0.0046 -0.0576 0.0855 0.0020 0.0057 0.0027 0.0179 0.0004 48 FE2 3d0 0.0061 0.0973 -0.0118 -0.2504 0.3635 -0.0103 0.0254 0.0182 0.1182 0.0000 49 FE2 3d1+ 0.0001 0.0012 0.0070 0.0005 -0.0005 0.0069 0.0073 0.0013 -0.0002 0.0032 50 FE2 3d1+ 0.0146 -0.0094 -0.0563 -0.0039 0.0031 -0.0705 -0.0532 -0.0141 0.0022 -0.0233 51 FE2 3d1+ 0.0033 0.0043 0.0031 0.0179 0.0149 0.5291 -0.0891 0.0871 -0.0132 -0.0622 52 FE2 3d2+ -0.0012 0.0006 0.0038 0.0005 -0.0004 0.0033 0.0070 0.0010 -0.0002 0.0003 53 FE2 3d2+ 0.0100 -0.0051 -0.0322 -0.0038 0.0028 -0.0418 -0.0468 -0.0091 0.0014 -0.0059 54 FE2 3d2+ 0.0020 0.0032 0.0217 0.0202 -0.0110 0.2673 0.2178 0.0567 -0.0087 -0.0248 55 FE2 4f0 0.0032 -0.0979 0.0184 0.0314 0.0546 -0.0090 0.0016 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0224 -0.0106 -0.0683 -0.0037 0.0027 0.0137 -0.0102 -0.0004 0.0001 -0.0017 57 FE2 4f2+ 0.0246 -0.0133 -0.0779 -0.0056 0.0027 0.0234 -0.0005 -0.0004 0.0000 -0.0013 58 FE2 4f3+ 0.0028 0.0918 -0.0161 -0.0559 -0.0018 0.0017 0.0001 0.0001 0.0006 0.0000 59 H1 1s -0.0056 -0.0046 0.0088 0.0059 0.0001 0.0264 0.0401 0.0155 0.0011 0.0138 60 H1 1s -0.0387 -0.0676 0.0653 0.1476 0.0664 0.0051 0.0220 0.0311 -0.0159 0.0305 61 H23 1s 0.0072 -0.0127 -0.0059 0.0072 0.0069 -0.0259 -0.0392 -0.0140 0.0092 -0.0140 62 H23 1s 0.0328 -0.1605 -0.0237 0.2953 0.1397 -0.0262 -0.0065 -0.0362 -0.0167 -0.0299 63 O1 1s -0.0116 -0.1543 0.2101 0.0798 0.0336 -0.0460 -0.0661 0.0012 -0.0004 0.0011 64 O1 1s -0.0136 -0.3199 0.3877 0.1885 0.0885 -0.1453 -0.2096 -0.0454 -0.0192 -0.0380 65 O1 2px -0.0165 -0.0378 0.0599 0.0355 0.0132 0.0117 0.0200 0.0186 0.0026 0.0163 66 O1 2px 0.0529 0.2062 -0.2382 -0.2045 -0.0809 -0.0595 -0.1061 -0.0568 0.0140 -0.0533 67 O1 2px 0.0229 0.0726 0.0070 -0.1536 -0.0584 -0.1257 -0.2068 -0.0429 0.0268 -0.0429 68 O1 2pz -0.0115 0.0150 -0.0262 -0.0016 -0.0019 -0.0107 0.0068 0.0015 0.0041 -0.0009 69 O1 2pz 0.0291 -0.0372 0.1031 -0.0285 0.0743 0.0604 -0.0336 0.0264 0.0012 -0.0280 70 O1 2pz -0.0044 0.0544 -0.0105 0.1991 -0.4276 0.0644 -0.0707 0.0915 0.0181 -0.0944 71 O1 3d0 0.0021 0.0124 0.0143 -0.0175 -0.0093 0.0103 0.0130 0.0033 0.0043 0.0023 72 O1 3d1+ -0.0051 0.0107 -0.0401 0.0095 -0.0208 -0.0006 -0.0014 0.0027 0.0002 -0.0028 73 O1 3d2+ -0.0026 -0.0253 0.0350 0.0152 0.0051 0.0053 0.0087 0.0049 0.0008 0.0043 74 O23 1s 0.0169 -0.3979 -0.1178 0.1619 0.0600 0.0343 0.0683 -0.0013 -0.0003 -0.0011 75 O23 1s 0.0256 -0.8016 -0.1998 0.3879 0.1464 0.1178 0.2177 0.0337 -0.0575 0.0395 76 O23 2px 0.0051 0.0507 0.0195 -0.0350 -0.0147 -0.0040 -0.0106 0.0083 -0.0067 0.0085 77 O23 2px -0.0044 -0.2485 -0.0251 0.2006 0.0895 -0.0097 0.0081 -0.0367 0.0002 -0.0330 78 O23 2px 0.0068 -0.0579 0.0882 0.1561 0.0677 0.0769 0.1326 -0.0584 -0.0113 -0.0509 79 O23 2py -0.0233 0.0876 0.0307 -0.0585 -0.0278 0.0210 0.0260 0.0139 -0.0115 0.0143 80 O23 2py 0.0688 -0.4439 -0.1196 0.3404 0.1616 -0.0930 -0.1075 -0.0472 -0.0020 -0.0421 81 O23 2py 0.0129 -0.1222 0.0019 0.2509 0.1404 -0.2108 -0.2945 -0.0264 -0.0310 -0.0188 82 O23 2pz 0.0091 0.0419 0.0170 -0.0018 -0.0027 0.0103 -0.0068 0.0004 0.0087 0.0011 83 O23 2pz -0.0112 -0.1228 -0.0758 -0.0655 0.1407 -0.0583 0.0461 -0.0241 0.0140 0.0282 84 O23 2pz 0.0030 0.1073 -0.0299 0.3752 -0.8651 -0.0413 -0.0245 -0.0772 0.0760 0.0963 85 O23 3d2- -0.0033 -0.0545 -0.0049 0.0256 0.0109 -0.0048 -0.0044 -0.0060 0.0035 -0.0059 86 O23 3d1- 0.0058 -0.0349 -0.0297 -0.0150 0.0368 0.0037 -0.0011 -0.0013 -0.0008 0.0012 87 O23 3d0 -0.0018 0.0172 -0.0195 -0.0362 -0.0156 -0.0075 -0.0147 -0.0012 0.0098 -0.0026 88 O23 3d1+ -0.0056 -0.0190 -0.0115 -0.0097 0.0208 -0.0072 0.0063 0.0071 -0.0017 -0.0079 89 O23 3d2+ -0.0109 0.0361 0.0310 -0.0144 -0.0065 0.0063 0.0079 -0.0018 -0.0012 -0.0015 90 N12 1s 0.0155 -0.0987 0.0272 -0.3811 -1.1878 -0.1417 0.7671 -0.0027 -0.0011 -0.0036 91 N12 2px 0.0025 -0.0048 0.0087 -0.0236 -0.0588 0.0004 0.0238 0.0022 0.0005 0.0028 92 N12 2px 0.0005 0.0220 0.0171 0.0374 0.0270 -0.0856 0.0411 -0.0108 0.0122 -0.0246 93 N12 2py -0.0013 -0.0099 0.0081 -0.0414 -0.1035 -0.0169 0.0650 -0.0005 0.0015 0.0058 94 N12 2py -0.0028 0.0324 -0.0249 0.0702 0.0571 0.0584 0.0037 0.0068 0.0173 0.0171 95 N12 2pz 0.0027 0.0012 0.0054 -0.0303 -0.0811 -0.0149 0.0457 0.0007 0.0015 0.0045 96 N12 2pz -0.0024 0.0066 -0.0300 0.0079 0.0289 -0.0254 0.0400 -0.0114 -0.0019 0.0169 97 N3 1s -0.0018 -0.0443 -0.0266 -0.1706 -0.5029 0.1932 -0.8864 0.0024 -0.0011 0.0031 98 N3 2px -0.0020 0.0043 0.0091 0.0128 0.0247 -0.0102 0.0363 0.0003 -0.0009 0.0062 99 N3 2px 0.0015 -0.0205 -0.0045 -0.0405 -0.0330 0.0113 0.0177 -0.0042 -0.0099 0.0021 100 N3 2pz -0.0017 -0.0029 -0.0079 -0.0209 -0.0567 0.0267 -0.0910 -0.0004 0.0009 -0.0044 101 N3 2pz 0.0030 0.0121 0.0304 0.0037 0.0178 0.0242 -0.0353 0.0105 -0.0034 -0.0165 102 N45 1s -0.0013 -0.1773 0.0167 -1.0732 0.3912 0.8920 0.2004 -0.0006 0.0190 -0.0022 103 N45 2px -0.0005 -0.0125 0.0007 -0.0579 0.0157 0.0291 0.0103 0.0020 -0.0061 0.0019 104 N45 2px -0.0043 0.0285 0.0073 0.0565 0.0197 0.0664 -0.0565 -0.0267 -0.0043 -0.0105 105 N45 2py -0.0011 -0.0209 0.0054 -0.1003 0.0284 0.0805 0.0124 0.0040 -0.0107 -0.0012 106 N45 2py 0.0036 0.0459 0.0002 0.1033 0.0194 -0.0412 0.0545 0.0149 -0.0169 0.0023 107 N45 2pz -0.0001 0.0117 -0.0032 0.0746 -0.0246 -0.0566 -0.0059 -0.0035 0.0068 -0.0001 108 N45 2pz -0.0019 0.0023 -0.0016 -0.0232 0.0107 -0.0478 0.0061 -0.0128 0.0199 0.0120 109 N6 1s -0.0194 -0.0880 0.0321 -0.5928 0.1938 -0.8242 -0.1736 0.0049 0.0087 0.0022 110 N6 2px 0.0018 0.0126 -0.0014 0.0622 -0.0157 0.0755 0.0139 0.0071 0.0048 -0.0001 111 N6 2px -0.0011 -0.0236 0.0156 -0.0521 -0.0155 0.0186 0.0144 0.0032 0.0079 -0.0027 112 N6 2pz 0.0020 0.0064 -0.0001 0.0412 -0.0116 0.0521 0.0045 0.0049 0.0024 0.0001 113 N6 2pz -0.0014 0.0023 0.0019 -0.0112 0.0073 0.0436 -0.0054 0.0169 0.0064 -0.0123 Orbital 111 112 113 Energy 40.5059 56.1767 56.5484 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3141 -1.6690 2 FE1 1s -0.0269 0.2893 -1.6315 3 FE1 1s 0.0515 -0.1482 0.9747 4 FE1 1s -0.0779 0.0179 -0.8205 5 FE1 1s -0.5728 0.1733 0.4975 6 FE1 1s -0.0441 -0.0081 -0.0191 7 FE1 2px -0.0207 0.0000 0.0000 8 FE1 2px -0.0133 0.0000 0.0000 9 FE1 2px 0.0070 0.0000 0.0000 10 FE1 2px -0.0041 0.0000 0.0000 11 FE1 2px -0.0010 0.0000 -0.0001 12 FE1 2pz 1.2409 -0.0038 0.0113 13 FE1 2pz 0.7972 -0.0059 0.0202 14 FE1 2pz -0.4292 0.0081 -0.0454 15 FE1 2pz 0.3526 0.1187 0.3979 16 FE1 2pz 0.1515 -0.0286 -0.0447 17 FE1 3d0 0.0041 0.0041 0.0088 18 FE1 3d0 -0.0149 -0.0354 -0.0428 19 FE1 3d0 -0.1157 -0.0553 -0.2253 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0016 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0001 0.0000 0.0000 25 FE1 3d2+ -0.0010 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0011 1.6676 0.3235 31 FE2 1s -0.0020 1.6249 0.3329 32 FE2 1s -0.0027 -0.9625 -0.2218 33 FE2 1s 0.1202 0.7720 0.2858 34 FE2 1s 0.4731 -0.4006 -0.3436 35 FE2 1s 0.0683 0.0149 0.0145 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0024 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0889 0.0119 0.0007 42 FE2 2pz -0.0600 0.0210 0.0020 43 FE2 2pz 0.0337 -0.0453 -0.0092 44 FE2 2pz 0.1720 0.3274 0.2566 45 FE2 2pz 0.1813 -0.0313 -0.0429 46 FE2 3d0 0.0002 -0.0067 -0.0070 47 FE2 3d0 0.0207 0.0268 0.0486 48 FE2 3d0 0.0170 0.1901 0.1345 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0011 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0014 0.0032 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0029 0.0001 59 H1 1s -0.0042 -0.0017 0.0012 60 H1 1s 0.0122 -0.0613 0.0415 61 H23 1s -0.0077 -0.0034 0.0023 62 H23 1s 0.0257 -0.1227 0.0830 63 O1 1s 0.0002 -0.0340 0.0230 64 O1 1s 0.0302 -0.1018 0.0689 65 O1 2px -0.0064 -0.0087 0.0058 66 O1 2px -0.0052 0.0903 -0.0611 67 O1 2px -0.0223 0.0932 -0.0629 68 O1 2pz 0.0038 -0.0035 -0.0051 69 O1 2pz 0.0049 0.0446 0.0654 70 O1 2pz 0.0289 -0.1010 -0.1480 71 O1 3d0 -0.0055 0.0020 -0.0013 72 O1 3d1+ 0.0006 -0.0096 -0.0141 73 O1 3d2+ -0.0018 -0.0055 0.0038 74 O23 1s 0.0005 -0.0680 0.0461 75 O23 1s 0.0587 -0.2036 0.1378 76 O23 2px 0.0060 0.0087 -0.0058 77 O23 2px 0.0066 -0.0903 0.0611 78 O23 2px 0.0237 -0.0931 0.0631 79 O23 2py 0.0104 0.0150 -0.0101 80 O23 2py 0.0112 -0.1564 0.1058 81 O23 2py 0.0401 -0.1614 0.1091 82 O23 2pz 0.0075 -0.0070 -0.0102 83 O23 2pz 0.0084 0.0891 0.1308 84 O23 2pz 0.0530 -0.2022 -0.2962 85 O23 3d2- -0.0029 -0.0096 0.0065 86 O23 3d1- -0.0009 0.0167 0.0245 87 O23 3d0 -0.0108 0.0040 -0.0027 88 O23 3d1+ -0.0004 0.0096 0.0141 89 O23 3d2+ 0.0017 0.0055 -0.0037 90 N12 1s -0.0185 -0.0045 -0.0027 91 N12 2px 0.0056 0.0011 -0.0005 92 N12 2px 0.0072 0.0034 -0.0402 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0115 0.0059 -0.0696 95 N12 2pz 0.0059 0.0021 -0.0026 96 N12 2pz 0.0182 -0.0082 -0.0298 97 N3 1s -0.0093 -0.0022 -0.0014 98 N3 2px -0.0058 -0.0011 0.0005 99 N3 2px -0.0068 -0.0034 0.0402 100 N3 2pz 0.0031 0.0011 -0.0013 101 N3 2pz 0.0095 -0.0041 -0.0149 102 N45 1s -0.0011 0.0009 0.0051 103 N45 2px 0.0000 0.0009 -0.0009 104 N45 2px -0.0092 0.0388 0.0116 105 N45 2py 0.0000 0.0016 -0.0015 106 N45 2py -0.0162 0.0673 0.0203 107 N45 2pz 0.0007 -0.0032 0.0010 108 N45 2pz -0.0064 -0.0247 -0.0184 109 N6 1s -0.0006 0.0005 0.0026 110 N6 2px 0.0000 -0.0009 0.0009 111 N6 2px 0.0094 -0.0388 -0.0116 112 N6 2pz 0.0003 -0.0016 0.0005 113 N6 2pz -0.0029 -0.0124 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2442 -2.9732 -1.5329 -0.9098 -0.8337 -0.7834 -0.7713 -0.7363 -0.7155 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0028 1 FE1 2py -0.0001 0.1108 -0.0045 0.0056 -0.0016 -0.0096 -0.0008 0.0056 -0.0004 0.0003 2 FE1 2py -0.0007 0.7330 -0.0309 0.0399 -0.0115 -0.0681 -0.0054 0.0400 -0.0026 0.0019 3 FE1 2py 0.0000 0.3969 -0.0109 0.0172 -0.0106 -0.0328 -0.0097 0.0481 -0.0034 -0.0032 4 FE1 2py -0.0039 0.0064 0.0161 -0.0068 0.0459 0.0814 -0.0442 -0.0067 0.0041 -0.0003 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0110 -0.0344 0.0678 0.1085 -0.2347 0.0148 0.0214 6 FE1 3d2- -0.0002 0.0004 -0.0084 0.0138 0.0066 -0.0209 0.0530 -0.0201 -0.0025 -0.8401 7 FE1 3d2- -0.0001 0.0007 -0.0061 0.0028 0.0049 -0.0055 0.0472 -0.0311 -0.0010 -0.2573 8 FE1 3d2- 0.0035 -0.0006 -0.0056 0.0303 0.0710 -0.0102 -0.0244 -0.0801 0.0091 0.0225 9 FE1 3d1- 0.0000 0.0002 -0.0127 0.0402 -0.0048 -0.0277 0.0249 -0.0488 0.0033 0.1336 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0183 -0.0048 -0.0115 0.0258 -0.0662 0.0046 0.0499 11 FE1 3d1- -0.0008 0.0000 0.0041 -0.0095 -0.0482 0.0173 0.1353 -0.2063 0.0088 0.0314 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 0.0008 -0.0016 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0002 -0.0048 0.0068 -0.0093 0.0081 -0.0022 0.0006 0.0003 0.0000 16 FE2 2py -0.7495 -0.0010 -0.0338 0.0493 -0.0672 0.0587 -0.0157 0.0043 0.0019 -0.0002 17 FE2 2py -0.3819 -0.0006 -0.0084 0.0118 -0.0469 0.0192 0.0038 0.0097 0.0002 -0.0039 18 FE2 2py 0.0035 0.0001 0.0321 -0.0667 0.0516 -0.1057 0.0798 -0.0588 -0.0122 0.0170 19 FE2 2py 0.0004 0.0000 -0.0011 0.0113 0.2584 -0.0570 -0.1147 0.0036 0.0043 0.0097 20 FE2 3d2- -0.0013 0.0002 -0.0142 0.0407 0.0671 0.0817 0.0021 0.0332 -0.0062 -0.1764 21 FE2 3d2- 0.0001 -0.0001 -0.0108 0.0229 0.0630 0.0454 -0.0048 0.0244 -0.0033 -0.0400 22 FE2 3d2- -0.0045 -0.0008 -0.0013 0.0196 0.0781 0.0378 0.0309 -0.0890 -0.0005 0.0244 23 FE2 3d1- 0.0028 0.0001 0.0217 -0.0937 -0.0697 -0.0429 0.0652 0.0097 -0.0066 0.1483 24 FE2 3d1- 0.0016 0.0005 0.0166 -0.0534 -0.0795 -0.0155 0.0528 0.0074 -0.0044 0.0347 25 FE2 3d1- 0.0002 -0.0004 0.0068 -0.0461 -0.1796 0.0097 0.1502 -0.0571 -0.0154 -0.0029 26 FE2 4f3- -0.0003 0.0000 0.0000 0.0000 -0.0005 0.0002 0.0003 0.0002 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0009 0.0021 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0006 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0006 0.0001 -0.1618 -0.3181 0.0231 0.0021 -0.0691 -0.0392 0.0073 -0.0151 30 H23 1s -0.0035 0.0008 -0.0174 -0.1349 -0.1340 -0.0146 -0.0419 0.1178 -0.0118 -0.0391 31 O1 2py -0.0006 0.0005 0.0039 -0.0703 0.1455 0.1458 0.3978 0.2317 0.3047 0.0466 32 O1 2py -0.0009 0.0011 0.0009 -0.0531 0.1077 0.1210 0.3265 0.2050 0.2576 0.0455 33 O1 2py -0.0005 -0.0003 0.0007 -0.0157 -0.1106 0.0116 0.0627 0.1774 0.0646 -0.0163 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0001 0.0004 0.0019 0.0015 0.0035 0.0013 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0004 -0.0016 -0.0019 -0.0017 -0.0012 36 O23 1s -0.0041 0.0055 0.6239 -0.0934 -0.0249 0.0119 -0.0539 0.0072 0.0058 -0.0455 37 O23 1s 0.0092 -0.0068 -0.7401 0.1470 -0.0600 -0.0260 0.1321 0.1254 -0.0287 0.0792 38 O23 2px 0.0030 -0.0029 0.0214 0.3988 -0.1312 -0.1237 -0.1939 -0.0795 0.6508 -0.0171 39 O23 2px 0.0009 -0.0025 0.0035 0.3276 -0.1241 -0.1065 -0.1544 -0.0529 0.5426 -0.0132 40 O23 2px 0.0000 -0.0002 0.0105 0.0649 -0.0172 -0.0148 -0.0360 -0.0444 0.1471 0.0098 41 O23 2py 0.0039 -0.0040 0.0459 0.5585 0.0410 0.0595 0.2878 0.1164 -0.3935 0.0644 42 O23 2py 0.0003 -0.0020 0.0116 0.4668 -0.0240 0.0444 0.2407 0.1425 -0.3368 0.0696 43 O23 2py -0.0045 -0.0010 0.0214 0.0852 -0.2242 -0.0092 0.0317 0.2368 -0.1090 -0.0140 44 O23 2pz -0.0047 -0.0047 0.0068 -0.0539 -0.0214 -0.7285 0.3185 -0.0767 -0.0121 0.0297 45 O23 2pz -0.0061 -0.0047 0.0083 -0.0341 0.0220 -0.6115 0.2211 -0.0257 -0.0082 0.0343 46 O23 2pz -0.0076 0.0012 0.0028 -0.0182 -0.1954 -0.0156 0.2653 -0.1969 0.0001 0.0227 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0005 0.0007 -0.0018 -0.0006 -0.0043 -0.0005 48 O23 3d1- -0.0015 -0.0017 0.0013 -0.0036 0.0044 -0.0018 -0.0049 0.0026 0.0023 -0.0014 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0020 0.0054 0.0027 0.0045 -0.0008 -0.0009 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0038 -0.0016 -0.0008 0.0030 -0.0038 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0116 -0.0004 -0.0001 0.0022 0.0008 -0.0062 0.0018 52 N12 1s -0.0001 0.0020 -0.0005 0.0018 0.0060 0.0290 0.0488 -0.1276 0.0083 0.0067 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0044 -0.0182 -0.0757 -0.1201 0.3209 -0.0190 -0.0279 54 N12 2px -0.0014 -0.0011 0.0030 -0.0118 -0.0299 -0.0696 -0.1137 0.3232 -0.0254 -0.0340 55 N12 2py 0.0000 -0.0024 0.0004 -0.0077 -0.0312 -0.1240 -0.2093 0.5472 -0.0369 -0.0374 56 N12 2py -0.0004 -0.0037 -0.0038 -0.0034 -0.0374 -0.1648 -0.2624 0.6864 -0.0431 -0.0736 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0053 -0.0278 -0.1089 -0.1760 0.4542 -0.0292 -0.0271 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0005 -0.0104 -0.1103 -0.2232 0.5389 -0.0337 -0.0604 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0034 -0.0004 -0.0036 0.0015 0.0053 60 N3 2py 0.0007 -0.0009 -0.0046 0.0086 0.0092 -0.0236 -0.0319 0.0632 -0.0053 -0.0076 61 N45 1s -0.0020 0.0000 -0.0008 0.0150 0.1296 -0.0173 -0.0424 -0.0116 0.0036 0.0047 62 N45 2px 0.0013 0.0000 0.0004 -0.0354 -0.3241 0.0487 0.1024 0.0320 -0.0060 -0.0157 63 N45 2px 0.0034 0.0004 0.0011 -0.0336 -0.3248 0.0303 0.0839 0.0483 -0.0049 -0.0234 64 N45 2py 0.0021 0.0000 0.0014 -0.0618 -0.5560 0.0742 0.1766 0.0517 -0.0165 -0.0260 65 N45 2py 0.0054 -0.0002 -0.0045 -0.0667 -0.7127 0.1076 0.2213 0.0653 -0.0210 -0.0420 66 N45 2pz -0.0020 0.0000 -0.0006 0.0483 0.4569 -0.0639 -0.1374 -0.0408 0.0112 0.0224 67 N45 2pz -0.0010 0.0002 -0.0042 0.0618 0.4908 -0.0650 -0.2069 -0.0285 0.0214 0.0275 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 -0.0052 -0.0004 -0.0015 0.0018 0.0006 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0028 -0.0645 0.0267 0.0346 -0.0088 -0.0023 -0.0005 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1609 -0.1326 -0.0812 -0.0539 -0.0263 -0.0179 -0.0163 Occ. No. 1.0531 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0003 0.0015 0.0000 -0.0020 0.0017 -0.0024 -0.0003 0.0013 0.0005 0.0008 2 FE1 2py -0.0019 0.0108 -0.0002 -0.0142 0.0126 -0.0175 -0.0019 0.0092 0.0035 0.0056 3 FE1 2py -0.0033 -0.0051 -0.0019 0.0075 0.0008 -0.0152 0.0035 0.0122 0.0058 -0.0014 4 FE1 2py -0.0048 -0.0320 0.0397 -0.2762 0.0512 0.5121 0.1551 -0.2546 -0.0850 0.1341 5 FE1 2py 0.0095 0.0535 -0.0059 0.2782 -2.2856 -0.3168 -1.1465 -0.3039 -0.1053 0.4450 6 FE1 3d2- 0.0009 -0.1926 0.1901 0.0135 0.0015 0.0168 0.0164 0.0095 -0.0093 -0.0506 7 FE1 3d2- 0.0037 -0.0495 0.0536 0.0143 -0.0110 -0.0230 -0.0139 -0.0082 -0.0098 -0.0323 8 FE1 3d2- 0.0104 0.0393 0.0397 -0.0856 0.2714 0.4738 0.3371 0.4357 0.1307 0.0125 9 FE1 3d1- -0.2924 -0.8130 -0.1303 0.0053 0.0226 0.0223 0.0265 -0.0010 0.0089 0.0462 10 FE1 3d1- -0.0957 -0.2537 -0.0443 0.0169 -0.0003 -0.0106 0.0015 -0.0007 0.0077 0.0329 11 FE1 3d1- 0.0279 0.0991 -0.0487 0.0489 0.3209 -0.2305 0.0420 -0.0839 -0.0475 -0.1267 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 -0.0001 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0002 0.0017 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0001 0.0000 0.0003 0.0002 0.0007 0.0000 -0.0004 15 FE2 2py -0.0003 0.0000 0.0025 -0.0034 -0.0005 -0.0020 -0.0017 0.0033 0.0019 0.0035 16 FE2 2py -0.0024 0.0002 0.0183 -0.0251 -0.0034 -0.0150 -0.0122 0.0242 0.0137 0.0257 17 FE2 2py 0.0011 -0.0002 -0.0075 0.0080 -0.0100 -0.0034 -0.0034 -0.0020 0.0061 0.0191 18 FE2 2py 0.0146 0.0328 -0.0481 -0.2613 0.2278 0.3828 0.3123 0.0360 -0.0746 -0.3446 19 FE2 2py -0.0020 -0.0146 0.0634 1.5574 1.4890 -1.0419 0.0689 1.6169 0.3643 -0.4023 20 FE2 3d2- -0.6891 0.2933 -0.4797 0.0071 -0.0010 0.0467 -0.0312 -0.0210 -0.0025 0.0091 21 FE2 3d2- -0.1642 0.0616 -0.0975 0.0112 0.0170 -0.0092 -0.0050 -0.0048 0.0022 -0.0094 22 FE2 3d2- 0.0195 0.0248 0.0380 -0.0893 -0.2969 0.2463 0.0228 0.1399 -0.0225 0.2054 23 FE2 3d1- -0.5066 0.0874 0.7347 0.0211 0.0248 -0.0072 -0.0339 -0.0202 -0.0081 -0.0087 24 FE2 3d1- -0.1205 0.0214 0.1553 -0.0233 0.0092 0.0441 -0.0079 -0.0153 -0.0019 0.0017 25 FE2 3d1- 0.0283 0.0434 -0.1198 0.2577 0.1605 -0.1646 0.0496 0.2884 0.0018 -0.0287 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 -0.0003 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0004 0.0006 0.0010 -0.0010 -0.0021 -0.0011 -0.0009 28 FE2 4f1- 0.0004 -0.0001 -0.0005 0.0000 0.0001 0.0009 -0.0004 0.0015 0.0006 0.0008 29 H23 1s -0.0019 -0.0335 -0.0454 0.0006 0.0085 -0.0567 -0.0734 -0.0200 -0.0166 -0.0436 30 H23 1s -0.0092 -0.0584 -0.0795 -0.2562 0.0249 0.7101 0.5429 -0.2578 -0.0186 0.1179 31 O1 2py 0.0503 -0.0374 -0.0126 -0.0483 0.0294 0.0700 -0.0279 0.0897 -0.0349 -0.0168 32 O1 2py 0.0461 -0.0400 -0.0144 -0.0070 0.0245 0.0958 -0.0264 0.1659 -0.0626 -0.0305 33 O1 2py -0.0052 -0.0384 -0.0444 -0.3167 0.1364 -0.2574 0.1096 -1.0995 0.2104 0.0170 34 O1 3d2- 0.0003 -0.0007 -0.0001 -0.0014 0.0005 -0.0028 -0.0019 -0.0015 0.0020 0.0010 35 O1 3d1- 0.0004 0.0004 0.0003 -0.0002 -0.0016 0.0012 -0.0039 -0.0002 -0.0013 0.0060 36 O23 1s -0.0151 -0.0575 -0.0730 -0.0525 0.0270 -0.0818 -0.0767 0.0309 0.0031 -0.0062 37 O23 1s 0.0342 0.0952 0.0962 0.3549 -0.1437 0.0095 0.0769 -0.0270 -0.0304 -0.0140 38 O23 2px -0.0429 0.0677 0.0663 0.0081 -0.0022 -0.1369 -0.0513 -0.0672 -0.0968 -0.0202 39 O23 2px -0.0359 0.0792 0.0670 -0.0782 0.0222 -0.1136 -0.0585 -0.1251 -0.1966 -0.0332 40 O23 2px 0.0088 0.0363 0.0293 -0.2963 -0.0150 1.6537 1.1272 0.2579 0.7020 0.3132 41 O23 2py 0.0314 0.0406 0.0896 -0.0946 0.0593 -0.1058 -0.1661 -0.0203 0.0133 -0.1007 42 O23 2py 0.0349 0.0548 0.0878 -0.1724 0.0902 -0.0389 -0.2066 -0.0705 0.0160 -0.1752 43 O23 2py 0.0038 -0.0132 -0.0418 -1.0561 0.2571 2.5682 2.4225 -0.8877 -0.2955 0.7728 44 O23 2pz -0.0152 0.1108 -0.1548 -0.0652 -0.0873 -0.0179 -0.0137 0.1011 0.0338 -0.0179 45 O23 2pz -0.0136 0.1105 -0.1371 -0.0869 -0.1016 -0.0021 -0.0270 0.1295 0.0559 -0.0239 46 O23 2pz 0.0231 0.0986 -0.0985 -0.0246 -1.0399 -0.0364 -0.4615 -1.0306 -0.3453 0.8506 47 O23 3d2- 0.0000 -0.0031 -0.0035 0.0039 -0.0021 0.0022 0.0032 -0.0038 -0.0022 0.0012 48 O23 3d1- -0.0015 -0.0043 0.0036 -0.0004 -0.0028 0.0009 -0.0002 0.0015 0.0034 -0.0006 49 O23 3d0 0.0000 0.0018 0.0038 -0.0069 0.0025 -0.0038 0.0007 0.0035 0.0019 0.0049 50 O23 3d1+ -0.0012 -0.0027 0.0015 0.0000 0.0001 -0.0013 0.0045 0.0025 -0.0047 -0.0042 51 O23 3d2+ 0.0003 0.0010 0.0020 -0.0039 0.0018 -0.0042 -0.0037 0.0026 -0.0022 0.0011 52 N12 1s 0.0037 0.0191 -0.0011 -0.0114 0.0135 -0.0065 0.0034 -0.0001 0.0007 0.0094 53 N12 2px -0.0112 -0.0539 0.0036 -0.0023 0.0424 -0.0229 0.0207 -0.0734 0.0392 0.1865 54 N12 2px -0.0221 -0.0888 -0.0102 0.0021 0.1311 -0.1742 -0.0159 -0.3134 0.0492 0.5752 55 N12 2py -0.0219 -0.0985 0.0041 0.0208 -0.0069 0.0371 0.0306 -0.0085 -0.0061 -0.0252 56 N12 2py -0.0461 -0.1847 0.0061 -0.0505 0.2020 0.1726 0.1394 -0.0982 -0.0129 -0.0471 57 N12 2pz -0.0198 -0.0823 0.0013 -0.0058 0.0246 0.0424 0.0227 0.0722 -0.0258 -0.1750 58 N12 2pz -0.0376 -0.1519 0.0180 -0.0820 0.1641 0.2113 0.1135 0.1938 -0.0584 -0.5160 59 N3 2py -0.0013 -0.0025 -0.0010 0.0111 -0.0354 0.0310 -0.0046 0.0362 -0.0118 -0.1324 60 N3 2py -0.0040 -0.0149 0.0114 -0.0280 0.0048 0.2194 0.0854 0.1751 -0.0366 -0.3755 61 N45 1s -0.0032 -0.0027 0.0283 -0.0254 -0.0055 -0.0046 0.0039 0.0127 0.0074 0.0082 62 N45 2px 0.0039 0.0074 -0.0790 -0.0471 -0.0475 -0.0779 0.1504 -0.0459 0.2895 -0.0911 63 N45 2px 0.0047 0.0008 -0.0965 -0.1647 -0.0857 -0.2631 0.4993 -0.1616 0.9044 -0.3745 64 N45 2py 0.0136 0.0128 -0.1381 0.0384 -0.0021 0.0596 0.0693 -0.2185 -0.2493 -0.0634 65 N45 2py 0.0170 0.0227 -0.2130 -0.1106 -0.0616 0.2035 0.3043 -0.7055 -0.7953 -0.2920 66 N45 2pz -0.0132 -0.0091 0.1105 0.0057 -0.0112 -0.1279 0.2155 -0.1122 -0.0473 -0.1294 67 N45 2pz -0.0165 -0.0282 0.1732 0.0301 0.0392 -0.2559 0.6383 -0.3486 -0.1115 -0.4115 68 N6 2py 0.0034 -0.0001 -0.0003 0.0603 0.0451 0.1200 -0.1072 -0.1739 0.1182 -0.0759 69 N6 2py 0.0041 0.0103 -0.0210 0.0892 0.0621 0.4173 -0.3060 -0.5194 0.3636 -0.2151 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0062 0.0271 0.0360 0.0719 0.0796 0.1115 0.1443 0.1939 0.2289 0.2494 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0011 -0.0013 0.0041 -0.0016 -0.0023 -0.0156 -0.0082 0.0037 0.0018 2 FE1 2py 0.0250 0.0079 -0.0097 0.0296 -0.0115 -0.0165 -0.1136 -0.0598 0.0268 0.0128 3 FE1 2py -0.0139 0.0003 -0.0125 0.0377 -0.0207 -0.0064 -0.0929 -0.0478 0.0485 0.0233 4 FE1 2py 0.2753 -0.0115 0.4187 -0.8011 0.3838 0.2761 1.4006 0.5186 -0.7627 -0.4907 5 FE1 2py 1.6993 0.3728 0.1026 -0.3758 0.6394 -0.7993 -0.5130 -0.2249 0.5689 0.1628 6 FE1 3d2- -0.0138 -0.0120 0.0319 -0.0072 0.0019 -0.0013 -0.0328 -0.0284 0.0299 -0.0906 7 FE1 3d2- -0.0173 -0.0113 0.0583 -0.0084 0.0073 -0.0220 0.0090 0.0253 0.0613 -0.1266 8 FE1 3d2- 0.0637 0.0613 -0.9638 0.2801 -0.2889 0.3505 0.3958 -0.0981 -0.6016 2.7247 9 FE1 3d1- 0.0188 0.0076 -0.0026 0.0009 0.0027 -0.0129 -0.0454 0.0002 0.0241 0.0818 10 FE1 3d1- 0.0111 0.0091 -0.0313 0.0157 -0.0049 -0.0115 0.0454 0.0365 -0.0090 0.0980 11 FE1 3d1- -0.2976 -0.0990 0.7019 -0.1406 0.1694 -0.0803 -0.0744 0.3735 0.6034 -1.9167 12 FE1 4f3- 0.0006 -0.0016 0.0004 -0.0003 0.0016 0.0001 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0001 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0002 0.0001 -0.0011 0.0014 0.0025 0.0006 15 FE2 2py 0.0043 0.0002 -0.0054 -0.0059 -0.0046 0.0170 -0.0059 0.0010 0.0007 -0.0066 16 FE2 2py 0.0317 0.0015 -0.0395 -0.0439 -0.0340 0.1260 -0.0434 0.0075 0.0047 -0.0493 17 FE2 2py 0.0272 -0.0012 -0.0110 -0.0266 -0.0289 0.0754 -0.0334 0.0169 0.0233 -0.0293 18 FE2 2py -0.6918 -0.0223 0.1273 0.8422 0.3292 -1.5750 0.5265 -0.4084 -0.5202 0.5454 19 FE2 2py -0.2113 -0.0596 -1.4520 0.1862 -0.3559 0.4423 0.4348 0.6108 -0.0055 0.1726 20 FE2 3d2- -0.0172 -0.0056 -0.0190 0.0091 -0.0339 0.0398 0.0267 -0.0733 0.0388 0.0025 21 FE2 3d2- -0.0333 -0.0099 -0.0189 0.0314 -0.0390 0.0080 0.0532 -0.0441 0.0521 0.0382 22 FE2 3d2- 0.7309 0.1984 0.6088 -0.5991 1.0016 -0.7881 -1.1081 1.9114 -0.8348 -0.8983 23 FE2 3d1- -0.0152 -0.0005 0.0139 0.0127 0.0066 -0.0303 0.0243 -0.0781 -0.0062 0.0159 24 FE2 3d1- -0.0075 -0.0058 -0.0283 0.0048 -0.0432 0.0637 -0.0040 -0.0643 0.0252 -0.0120 25 FE2 3d1- 0.3215 0.1168 0.2341 -0.4813 0.7598 -0.4118 -0.4828 1.4166 -0.8690 -0.7518 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0005 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0004 0.0010 -0.0017 0.0010 -0.0007 -0.0020 0.0015 28 FE2 4f1- -0.0001 -0.0002 -0.0007 0.0007 -0.0014 0.0013 -0.0006 0.0018 0.0023 0.0012 29 H23 1s 0.0076 0.0063 -0.0461 -0.0341 0.0294 0.0134 -0.0043 -0.1598 -0.2274 -0.0992 30 H23 1s -0.2065 0.0157 0.0580 -0.0942 0.1276 0.2364 -0.0977 -2.1481 -3.3572 -0.9886 31 O1 2py 0.0592 0.0571 -0.0767 0.0176 0.0450 0.0295 -0.0008 -0.0963 0.1019 -0.0899 32 O1 2py 0.0863 0.1216 -0.1902 0.0810 0.1155 0.0689 0.0498 -0.2275 0.2835 -0.2215 33 O1 2py -1.0440 -0.9110 1.1592 -0.2355 -1.7300 0.3146 -0.1817 -0.8103 0.2247 -0.7428 34 O1 3d2- 0.0000 -0.0034 0.0013 -0.0017 -0.0095 0.0055 -0.0081 -0.0103 0.0055 -0.0082 35 O1 3d1- -0.0024 -0.0036 -0.0032 -0.0013 -0.0011 0.0064 0.0062 -0.0013 -0.0004 0.0073 36 O23 1s 0.0610 0.0152 -0.0511 -0.0134 -0.0023 0.0385 -0.0662 -0.0775 -0.0294 -0.0419 37 O23 1s -0.1456 -0.0316 0.2609 0.0588 0.1620 -0.4724 0.7371 0.6448 0.3968 0.2887 38 O23 2px -0.0785 0.0925 0.0398 0.0545 0.1215 0.0299 0.0291 -0.0047 -0.2555 0.0489 39 O23 2px -0.1397 0.2310 0.1397 0.1365 0.4005 0.0935 0.0523 -0.0555 -0.8012 0.1206 40 O23 2px 0.7028 -0.9218 -0.4340 -1.4090 -1.0686 -1.4176 -0.1368 0.0973 -2.0881 0.3677 41 O23 2py 0.0484 -0.0342 -0.1040 -0.0732 0.0174 -0.0676 0.0375 -0.1813 -0.2759 -0.0827 42 O23 2py 0.0834 -0.0791 -0.1851 -0.2203 0.0612 -0.1959 0.1696 -0.5054 -0.8995 -0.2240 43 O23 2py -1.6088 0.2799 1.7865 1.0594 0.3164 1.4025 -0.4635 -1.7896 -2.5699 -0.9658 44 O23 2pz -0.1167 -0.0218 -0.1256 0.0482 -0.0736 0.0856 0.0202 0.1545 -0.0634 -0.1395 45 O23 2pz -0.1629 -0.0344 -0.3040 0.1710 -0.2241 0.1775 0.0561 0.3607 -0.1576 -0.3306 46 O23 2pz 2.2190 0.2651 3.1534 -3.5010 2.3823 0.0475 -0.6882 0.5939 0.4213 -2.1639 47 O23 3d2- -0.0044 0.0024 0.0023 0.0019 0.0037 0.0075 -0.0027 -0.0119 -0.0193 -0.0065 48 O23 3d1- -0.0058 0.0030 -0.0049 0.0106 -0.0052 -0.0075 -0.0041 0.0039 -0.0013 0.0004 49 O23 3d0 0.0066 0.0019 0.0000 0.0000 -0.0004 0.0034 -0.0129 0.0153 -0.0005 0.0170 50 O23 3d1+ 0.0006 -0.0064 -0.0004 0.0093 0.0002 -0.0112 -0.0096 0.0039 -0.0006 -0.0076 51 O23 3d2+ 0.0006 0.0054 0.0007 0.0076 0.0025 0.0119 -0.0070 -0.0063 0.0197 -0.0062 52 N12 1s 0.0215 0.0070 -0.0043 0.0012 0.0089 -0.0285 -0.0858 -0.0361 0.0068 0.0122 53 N12 2px 0.0123 -0.2255 -0.0738 0.1299 0.1654 0.0021 0.0264 0.0035 -0.0082 -0.0965 54 N12 2px 0.0056 -0.7224 0.0299 0.4363 0.7383 -0.0309 0.4723 0.3047 0.1242 -1.4173 55 N12 2py -0.2563 0.1096 -0.0693 -0.2278 0.0170 -0.0262 -0.0373 0.0188 -0.0002 0.0030 56 N12 2py -0.7826 0.3386 -0.1000 -0.9835 0.0833 -0.0135 0.4776 0.3825 -0.0197 -0.1181 57 N12 2pz 0.1053 -0.0241 0.1469 0.1410 -0.1383 0.0927 0.0211 -0.0107 -0.1086 0.0525 58 N12 2pz 0.2787 -0.0818 0.2611 0.6519 -0.7153 0.5930 0.8730 0.1169 -0.6552 0.8117 59 N3 2py -0.0722 -0.1770 -0.0022 -0.0460 0.1331 0.0913 -0.0436 -0.0028 0.0196 0.0844 60 N3 2py -0.1972 -0.5382 -0.1729 -0.1449 0.4763 0.4703 -0.1742 -0.1088 -0.0631 1.1713 61 N45 1s 0.0137 0.0014 -0.0483 -0.0238 -0.0188 0.0757 -0.0025 0.0245 -0.0145 -0.0144 62 N45 2px 0.0142 0.0794 0.0201 0.0249 0.1109 0.0307 0.0752 -0.0953 0.0257 0.0229 63 N45 2px -0.2099 0.2696 -0.0016 0.4052 0.2593 -0.0146 0.7335 -1.1332 0.4393 0.5365 64 N45 2py 0.0446 -0.0284 -0.0751 0.0054 -0.0444 -0.0672 -0.0169 0.0158 -0.0038 0.0173 65 N45 2py -0.0031 -0.1330 -0.1948 0.2535 -0.1188 -0.7602 0.0500 -0.0126 0.0362 0.2727 66 N45 2pz 0.0895 0.0201 -0.1975 0.0075 -0.0064 -0.0015 0.0389 0.0164 0.0801 0.0259 67 N45 2pz 0.2915 0.0286 -1.2600 0.0946 -0.5322 0.7532 0.2979 -0.3519 0.4742 0.2689 68 N6 2py 0.0163 0.0570 -0.0356 0.0701 0.0391 0.0170 -0.0664 0.0813 -0.0027 -0.0158 69 N6 2py 0.1691 0.2707 -0.0281 0.1793 0.3695 -0.0419 -0.5852 0.9394 -0.2963 -0.3411 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2745 0.3516 0.7197 0.7863 0.8618 0.9949 1.1107 1.2005 1.2158 1.2311 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0018 -0.0182 0.0052 0.0167 0.0094 -0.0017 0.0025 0.0052 0.0046 -0.0012 2 FE1 2py -0.0132 -0.1337 0.0388 0.1249 0.0706 -0.0130 0.0192 0.0395 0.0351 -0.0091 3 FE1 2py 0.0020 -0.1375 -0.0181 -0.0727 -0.0238 0.0094 -0.0082 -0.0193 -0.0299 0.0079 4 FE1 2py -0.8675 2.2740 0.3436 0.2672 -0.1532 -0.1705 0.1541 -0.3612 0.1617 -0.0291 5 FE1 2py 0.3310 1.2080 -0.3855 -0.5211 -0.3032 0.2207 -0.0656 0.3636 -0.2399 0.0513 6 FE1 3d2- 0.0412 0.0123 -0.0529 -0.0102 -0.0817 0.4591 0.2042 -0.1162 0.0942 -0.0270 7 FE1 3d2- 0.0354 0.0184 0.1218 0.1722 0.2360 -0.9773 -0.4609 0.2185 -0.1889 0.0543 8 FE1 3d2- -0.9588 -0.7617 0.2203 -0.2099 -0.4072 1.2226 0.5339 0.1117 -0.2125 0.0762 9 FE1 3d1- 0.0358 0.0119 -0.0369 -0.1967 0.0516 -0.2798 -0.0338 -0.2281 0.1690 -0.0551 10 FE1 3d1- 0.0213 0.0511 0.1242 0.5848 -0.0033 0.5511 0.0443 0.4613 -0.3790 0.1214 11 FE1 3d1- 0.1018 -2.2690 -0.4536 -0.7779 -0.1749 -0.7203 -0.1848 -0.0114 0.2597 -0.1057 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0002 13 FE1 4f2- -0.0018 -0.0037 -0.0009 -0.0009 -0.0014 0.0015 -0.0009 0.0001 -0.0022 0.0006 14 FE1 4f1- -0.0001 -0.0029 0.0006 -0.0026 0.0013 -0.0002 0.0014 0.0015 -0.0013 0.0003 15 FE2 2py -0.0137 0.0134 -0.0190 0.0051 0.0066 -0.0060 0.0031 0.0066 0.0031 -0.0006 16 FE2 2py -0.1022 0.1000 -0.1441 0.0388 0.0502 -0.0460 0.0236 0.0507 0.0238 -0.0047 17 FE2 2py -0.0635 0.0720 0.0947 -0.0263 -0.0361 0.0243 -0.0428 -0.0548 -0.0098 0.0030 18 FE2 2py 0.6736 -2.1214 -0.3987 -0.1905 0.0805 0.1289 0.5471 -0.0410 0.0834 -0.0257 19 FE2 2py 1.0191 -0.7983 0.6683 0.0895 -0.3480 0.1263 -0.2722 -0.0030 -0.3187 0.0433 20 FE2 3d2- 0.0423 0.0192 0.0247 0.1320 -0.4173 -0.2008 0.2528 0.1002 0.0266 -0.0132 21 FE2 3d2- 0.0140 -0.0152 -0.2022 -0.2448 1.0236 0.4563 -0.6135 -0.2606 -0.0467 0.0315 22 FE2 3d2- -1.2303 0.0328 0.1151 0.0565 -1.5152 -0.3501 0.2002 0.4771 0.5652 -0.1664 23 FE2 3d1- -0.0293 -0.0195 -0.1912 0.1301 -0.2562 0.0487 -0.3852 -0.1559 0.1295 -0.0273 24 FE2 3d1- -0.0347 0.0566 0.6288 -0.3489 0.5169 -0.0824 0.9424 0.3889 -0.3410 0.0716 25 FE2 3d1- 1.2572 -1.8973 -0.9702 0.2345 -0.6790 -0.2506 -0.2029 0.1240 0.6279 -0.1757 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0003 0.0013 0.0044 27 FE2 4f2- 0.0036 -0.0019 -0.0015 -0.0005 0.0019 -0.0012 0.0032 0.0021 0.0026 -0.0009 28 FE2 4f1- -0.0020 0.0024 0.0019 -0.0016 -0.0001 -0.0016 -0.0029 -0.0021 0.0017 -0.0008 29 H23 1s -0.0196 -0.0064 -0.1332 0.2580 0.0861 0.0579 -0.6094 1.0976 -0.6061 0.0889 30 H23 1s -1.0479 -0.4155 0.1604 -0.3344 0.3354 -0.4319 1.6725 -2.3068 1.4435 -0.2507 31 O1 2py -0.0228 -0.0046 -0.0845 0.1697 -0.0871 0.1026 0.0368 0.0114 -0.0503 -0.0494 32 O1 2py 0.0001 -0.0066 0.0822 -0.1785 0.0540 -0.0962 -0.0803 -0.0491 0.0111 0.0898 33 O1 2py 0.0914 -0.0313 -0.2024 0.1878 0.9508 -0.4459 -0.1031 -0.2873 0.1064 -0.2141 34 O1 3d2- -0.0114 -0.0059 -0.0132 0.0312 -0.0490 0.0394 0.0007 0.0024 0.0101 -0.0047 35 O1 3d1- -0.0026 0.0090 -0.0219 -0.0054 -0.0274 -0.0487 -0.0129 0.0007 0.0019 -0.0185 36 O23 1s -0.1118 -0.0539 -0.0194 0.0248 0.0056 0.0278 -0.2341 0.0952 -0.0974 0.0233 37 O23 1s 1.7892 0.6840 -0.2457 0.3528 0.1875 -0.0420 -0.0811 0.2805 -0.2088 0.0193 38 O23 2px -0.0065 -0.0069 0.1159 -0.2049 0.1050 -0.1330 -0.0198 0.0889 -0.1169 -0.1083 39 O23 2px -0.0099 0.0366 -0.0143 0.0656 -0.0679 0.0359 0.4158 -0.0371 0.2399 0.1203 40 O23 2px -1.7288 -0.6657 0.2020 -0.1746 -0.7883 0.2382 0.8602 -0.5330 0.4342 -0.4147 41 O23 2py -0.0668 -0.0439 0.0341 -0.0231 -0.0010 -0.0261 0.0494 0.1697 -0.1745 0.0786 42 O23 2py -0.0174 0.0247 0.1331 -0.2300 -0.0085 -0.1252 0.5495 -0.1556 0.2595 -0.1513 43 O23 2py -2.7931 -0.9794 -0.0371 0.0536 0.5650 -0.4921 1.2853 -1.4881 1.2367 -0.0485 44 O23 2pz -0.1068 0.2504 -0.0893 -0.0565 0.0443 0.1487 -0.1185 -0.1717 0.0519 -0.0227 45 O23 2pz -0.3050 0.8231 -0.0781 -0.0229 -0.0482 0.0143 -0.3214 -0.2561 0.2669 -0.0495 46 O23 2pz -0.4268 1.0662 -0.8079 -0.2597 -0.7242 -0.9665 -0.1220 0.3006 0.3272 -0.1393 47 O23 3d2- 0.0058 0.0034 -0.0327 0.0674 -0.0204 0.0414 -0.1018 0.1524 -0.0631 0.0139 48 O23 3d1- 0.0027 -0.0071 0.0240 0.0180 -0.0168 -0.0507 0.0679 0.0954 -0.0512 0.0304 49 O23 3d0 -0.0130 -0.0065 0.0080 -0.0201 0.0496 -0.0360 -0.0015 -0.0805 0.0491 -0.0063 50 O23 3d1+ 0.0042 -0.0144 0.0389 0.0165 0.0214 0.0261 0.0540 0.0523 -0.0449 -0.0184 51 O23 3d2+ -0.0163 -0.0072 0.0039 -0.0034 -0.0434 0.0206 0.0592 -0.0845 0.0491 -0.0025 52 N12 1s 0.0414 0.0851 0.0431 0.1384 0.0606 -0.0183 -0.0008 -0.0283 0.0221 -0.0052 53 N12 2px 0.0475 0.0290 -0.1481 -0.4528 -0.1894 -0.0814 -0.0986 0.2689 0.1146 0.2549 54 N12 2px 0.0944 -0.0330 0.1286 0.4871 0.2207 -0.3885 -0.0817 -0.2460 0.0651 -0.1717 55 N12 2py 0.0199 0.0665 -0.1780 -0.5443 -0.2838 0.0461 -0.0481 0.2463 -0.2505 -0.0916 56 N12 2py -0.4782 -0.1301 0.4490 1.1592 0.3515 -0.2331 -0.0139 -0.1602 0.1820 0.0482 57 N12 2pz 0.0950 0.0995 -0.2130 -0.5023 -0.1897 0.1944 0.0053 0.0956 -0.2627 0.0648 58 N12 2pz -0.3059 0.5795 0.4344 0.9763 0.3721 0.0316 0.0548 -0.1657 0.1327 -0.0115 59 N3 2py -0.0298 0.0159 0.0395 0.1175 0.0242 0.0857 0.0539 -0.0884 -0.1177 0.1640 60 N3 2py -0.3208 -0.0136 0.1160 0.1619 -0.0130 0.2243 0.0687 0.1182 -0.0246 -0.0557 61 N45 1s 0.0824 -0.0521 -0.1422 0.0312 0.0469 -0.0201 0.0283 0.0060 0.0170 -0.0019 62 N45 2px 0.0619 0.0217 0.4783 -0.1244 -0.0652 0.1733 -0.2602 0.3207 0.3776 -1.0694 63 N45 2px 0.0401 0.1709 -0.5010 0.0309 0.5497 0.0551 0.1201 -0.4208 -0.3532 0.8528 64 N45 2py 0.0611 -0.0453 0.5642 -0.1282 -0.2055 0.2110 -0.3277 0.0161 0.0725 0.4616 65 N45 2py -0.4820 -0.1175 -1.2339 0.1873 0.4031 -0.0070 0.0692 -0.1234 0.1604 -0.3783 66 N45 2pz -0.1454 0.0324 -0.5406 0.0475 0.2256 -0.0201 0.3221 0.5359 0.4576 -0.2057 67 N45 2pz -0.0691 0.5998 1.1138 -0.1776 -0.1139 0.1236 -0.1580 -0.3528 -0.6539 0.2295 68 N6 2py -0.0172 -0.0312 -0.1309 0.0422 -0.0462 -0.0482 0.0527 -0.3089 -0.6680 -0.4317 69 N6 2py -0.2640 -0.1818 -0.1791 0.0653 -0.2728 -0.0499 -0.0653 0.3343 0.6734 0.2898 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2585 1.2660 1.2833 1.2952 1.3099 1.3208 1.3338 1.4232 1.4606 2.2091 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 -0.0003 -0.0066 -0.0011 -0.0003 0.0058 0.0048 0.0381 0.0027 -0.0425 2 FE1 2py -0.0013 -0.0025 -0.0504 -0.0087 -0.0026 0.0443 0.0369 0.2929 0.0201 -0.3370 3 FE1 2py 0.0063 0.0035 0.0485 0.0199 0.0034 -0.0603 -0.0120 -0.2556 0.0350 0.4191 4 FE1 2py -0.0201 -0.0143 -0.0414 -0.0359 0.0158 0.2616 -0.1446 0.4868 -1.1686 -0.9985 5 FE1 2py 0.0034 0.0356 -0.0128 -0.3291 -0.1144 -0.2436 -0.1928 0.0830 0.1447 -0.2912 6 FE1 3d2- -0.1129 -0.0057 -0.2442 -0.0363 -0.0168 -0.0502 0.0617 0.0169 -0.0430 -0.0250 7 FE1 3d2- 0.2382 0.0130 0.6039 0.1286 0.0528 0.0909 -0.1372 -0.2530 0.2107 0.1181 8 FE1 3d2- 0.0967 -0.0766 -0.9804 0.4502 0.2128 0.3941 0.3714 0.3646 0.3000 0.1792 9 FE1 3d1- -0.2489 -0.0134 -0.1989 -0.1916 -0.0770 0.1120 0.0703 0.0598 0.0182 -0.0506 10 FE1 3d1- 0.5308 0.0336 0.4665 0.4803 0.1831 -0.3651 -0.1373 -0.4587 0.1047 0.2437 11 FE1 3d1- -0.3479 0.0286 0.3579 -0.6314 -0.3223 -0.1097 0.1367 0.0498 0.6900 0.3197 12 FE1 4f3- -0.0002 0.0088 0.0002 -0.0008 0.0015 0.0006 0.0007 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0006 -0.0004 0.0032 -0.0005 -0.0003 0.0047 -0.0013 -0.0112 0.0099 0.0111 14 FE1 4f1- 0.0005 0.0002 0.0000 0.0005 0.0003 -0.0043 -0.0024 -0.0127 -0.0017 0.0115 15 FE2 2py -0.0015 0.0000 -0.0075 0.0020 0.0009 0.0067 0.0087 0.0462 0.0042 0.1205 16 FE2 2py -0.0119 0.0004 -0.0580 0.0159 0.0071 0.0519 0.0675 0.3601 0.0331 0.9710 17 FE2 2py 0.0200 0.0014 0.0473 -0.0231 -0.0106 -0.0706 -0.0674 -0.3491 -0.0873 -1.2253 18 FE2 2py 0.0157 -0.0210 0.0943 0.1004 0.0454 0.2542 0.1034 0.5027 1.2670 1.2848 19 FE2 2py -0.3692 0.0052 -0.1984 0.1120 0.0331 -0.1300 0.1298 0.1819 -0.1092 0.3881 20 FE2 3d2- -0.0422 0.0026 -0.0299 -0.0438 -0.0286 -0.0441 0.0514 0.0107 0.0349 0.0579 21 FE2 3d2- 0.1477 -0.0056 0.0985 0.1006 0.0740 0.0890 -0.1975 -0.2139 -0.2307 -0.1459 22 FE2 3d2- -0.1560 -0.0232 0.0648 -0.6267 -0.3199 0.3714 0.2980 0.4199 -0.2668 -0.4897 23 FE2 3d1- 0.0014 0.0047 0.0554 -0.0017 -0.0023 -0.0636 -0.0256 -0.0412 0.0003 -0.0174 24 FE2 3d1- -0.0352 -0.0171 -0.1592 0.0500 0.0274 0.2687 0.1249 0.3887 0.1975 0.0508 25 FE2 3d1- -0.1155 -0.0003 0.4422 -0.3082 -0.1617 0.1362 0.0553 0.0041 0.6787 0.3520 26 FE2 4f3- -0.0007 0.0091 0.0002 0.0003 -0.0006 0.0007 0.0000 -0.0002 0.0004 0.0001 27 FE2 4f2- 0.0003 0.0004 -0.0023 0.0007 -0.0002 -0.0058 0.0032 0.0121 0.0135 0.0121 28 FE2 4f1- -0.0034 0.0001 0.0002 -0.0008 -0.0005 -0.0044 -0.0010 -0.0149 -0.0011 -0.0015 29 H23 1s -0.4755 -0.0028 -0.8076 -0.4630 -0.2118 0.0755 0.4054 0.4217 0.0427 -0.1851 30 H23 1s 0.8144 -0.0281 1.6052 1.0504 0.5512 0.5166 -0.9044 1.2694 0.0911 -0.3360 31 O1 2py 0.0201 -0.6270 0.0557 -0.0763 0.1033 0.7230 -0.0469 -0.1503 0.0018 -0.0074 32 O1 2py -0.0172 0.8536 -0.0450 0.0761 -0.1464 -1.1606 0.0747 0.1409 -0.0117 0.0204 33 O1 2py 0.0687 -0.5625 0.4084 0.2347 0.0142 0.2107 -0.4047 -0.5603 -0.0277 0.0019 34 O1 3d2- 0.0144 0.0151 0.0041 0.0211 -0.0054 -0.0742 -0.0003 -0.0062 -0.0053 -0.0867 35 O1 3d1- -0.0019 0.0028 0.0100 -0.0141 0.0052 0.0043 -0.0005 -0.0017 -0.0228 -0.3684 36 O23 1s 0.0395 0.0214 0.0638 0.0205 -0.0017 -0.2015 -0.0169 -0.1238 0.0140 0.1612 37 O23 1s -0.3001 0.0129 -0.2370 -0.1562 -0.0554 -0.0920 -0.0157 -0.3436 0.0206 0.5235 38 O23 2px -0.1609 -0.9442 -0.1447 -0.1958 0.0357 -0.8447 0.0915 -0.4823 -0.0507 0.1378 39 O23 2px -0.0116 1.2234 -0.1017 0.1399 -0.0445 1.5386 -0.0232 1.2344 0.1234 -0.3432 40 O23 2px 0.2783 -0.9824 0.0954 0.2450 -0.1649 0.0476 0.0698 0.6608 0.0397 -0.1619 41 O23 2py -0.2774 0.5397 -0.2712 -0.2151 -0.1807 0.2567 0.0007 -1.1779 -0.0838 0.2220 42 O23 2py 0.0038 -0.7458 -0.0949 0.0640 0.1475 -0.0101 0.1793 2.4809 0.1943 -0.5482 43 O23 2py 0.5040 0.4872 0.9454 0.6258 0.4777 0.6743 -0.5397 -0.0542 -0.0207 -0.2971 44 O23 2pz -0.1917 -0.0053 -0.0263 0.1461 0.0404 -0.0042 0.2290 -0.1246 1.3914 0.0344 45 O23 2pz 0.0938 -0.0012 -0.2441 -0.4747 -0.1443 0.0418 -0.4273 0.2289 -2.7262 -0.5320 46 O23 2pz -0.5137 0.0413 1.0134 -0.2571 -0.2531 -0.0589 0.4627 -0.1893 0.7975 -1.1547 47 O23 3d2- -0.0267 -0.0088 -0.0786 -0.0285 -0.0035 -0.0079 0.0469 0.1091 0.0061 0.0801 48 O23 3d1- 0.0510 0.0000 0.0690 0.0387 0.0032 -0.0079 -0.0065 -0.0290 0.1737 -0.5339 49 O23 3d0 0.0585 -0.0022 0.1027 0.0583 0.0301 0.0269 -0.0584 -0.0957 -0.0050 0.3477 50 O23 3d1+ 0.0381 0.0046 0.0293 0.0245 0.0283 -0.0104 0.0035 -0.0152 0.1245 0.0530 51 O23 3d2+ 0.0306 -0.0122 0.0532 0.0264 0.0255 -0.0843 -0.0219 -0.0695 -0.0104 -0.1372 52 N12 1s -0.0090 0.0005 -0.0018 0.0164 0.0043 -0.0169 0.0095 -0.0209 -0.0115 0.0023 53 N12 2px 0.1298 -0.2074 -0.3383 0.9546 -0.5684 0.1176 -0.1084 -0.0544 -0.0474 -0.0193 54 N12 2px -0.0554 0.2314 0.5984 -0.7730 0.4002 -0.2930 -0.0018 -0.0576 -0.1679 0.0068 55 N12 2py 0.1421 0.1085 -0.0968 -0.2665 0.6371 -0.0037 -0.7541 0.0727 0.1539 0.0123 56 N12 2py 0.0348 -0.1037 0.3014 0.4675 -0.4201 -0.0896 0.7145 -0.2695 -0.1973 0.0009 57 N12 2pz 0.1356 0.0239 0.7275 -0.3466 -0.3377 0.0612 0.7123 0.0231 -0.0620 0.0030 58 N12 2pz 0.0983 -0.0386 -0.5463 0.5977 0.4231 0.1364 -0.6365 -0.0818 -0.2841 -0.0890 59 N3 2py -0.0881 -0.0732 0.1608 -0.3109 -0.6545 -0.0599 -0.5626 0.1032 0.1360 0.0221 60 N3 2py 0.0902 0.0611 -0.3034 0.4056 0.5648 0.1781 0.5710 -0.1030 0.0314 -0.0044 61 N45 1s 0.0155 0.0015 0.0087 -0.0015 -0.0002 -0.0179 -0.0087 -0.0202 0.0063 -0.0012 62 N45 2px 0.0997 0.0590 0.0804 -0.0287 -0.2950 0.0937 -0.0779 -0.0119 0.0349 0.0445 63 N45 2px 0.0465 0.0252 -0.0590 0.2335 0.3719 -0.2796 -0.0072 -0.1292 0.1540 0.1367 64 N45 2py -0.7994 -0.0345 0.3696 0.2026 0.2583 0.0666 -0.0736 0.0882 -0.1043 0.0584 65 N45 2py 0.8682 -0.0041 -0.2738 -0.2148 -0.2454 -0.1499 -0.0236 -0.2635 0.1101 -0.0747 66 N45 2pz -0.6778 0.0152 0.4775 0.1581 0.0696 -0.0702 -0.1675 -0.0319 -0.0457 -0.0622 67 N45 2pz 0.4545 -0.0028 -0.6519 -0.0358 -0.0164 -0.1117 0.1850 0.0879 -0.2851 -0.0409 68 N6 2py -0.3247 0.0386 0.0506 0.3229 -0.0321 -0.0108 -0.0302 0.0589 -0.0765 -0.0067 69 N6 2py 0.2678 -0.0052 -0.0342 -0.4893 -0.0575 0.1397 0.0550 -0.0277 -0.0850 -0.1611 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2383 2.2462 2.2777 2.3180 2.4496 2.5677 2.6833 2.7170 3.0729 4.9613 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0023 -0.0085 0.0015 0.0807 0.0446 -0.0996 0.0330 -0.0655 -0.0200 0.0011 2 FE1 2py 0.0177 -0.0673 0.0119 0.6432 0.3578 -0.8035 0.2687 -0.5321 -0.1659 0.0101 3 FE1 2py -0.0186 0.0761 -0.0130 -0.7828 -0.4705 1.0429 -0.2953 0.6169 0.1319 -0.0146 4 FE1 2py -0.0437 0.0374 -0.0299 0.5596 0.9819 -1.0899 -0.0320 0.2675 0.6950 -0.0061 5 FE1 2py -0.0116 0.0096 -0.0051 0.1806 0.2164 -0.2861 0.0635 0.0611 0.0946 0.0071 6 FE1 3d2- -0.0093 0.0109 0.0043 0.0939 0.0003 0.0223 -0.0459 0.0738 0.0302 -0.0004 7 FE1 3d2- 0.0377 -0.0530 -0.0074 -0.2345 -0.0507 -0.0568 0.1510 -0.3393 -0.2055 0.0051 8 FE1 3d2- 0.0677 -0.1093 -0.0111 -0.3701 -0.0337 0.2884 0.0002 0.1329 -0.2399 0.0018 9 FE1 3d1- 0.0213 -0.0392 -0.0034 -0.0132 0.0466 -0.0454 -0.0779 0.0795 0.1119 0.0012 10 FE1 3d1- -0.0349 0.0671 0.0137 0.0244 -0.1955 0.0882 0.2349 -0.4345 -0.5154 0.0075 11 FE1 3d1- 0.0884 -0.1592 0.0226 -0.0119 -0.4384 0.5617 -0.1237 -0.0752 -0.2246 -0.0068 12 FE1 4f3- -0.0043 -0.0025 0.0050 -0.0003 0.0002 0.0001 -0.0001 -0.0002 -0.0004 -0.0045 13 FE1 4f2- 0.0049 -0.0084 0.0000 -0.0126 -0.0072 0.0039 0.0126 -0.0310 -0.0517 0.0107 14 FE1 4f1- 0.0019 -0.0034 0.0007 0.0022 -0.0088 0.0014 0.0040 -0.0179 -0.0360 0.0124 15 FE2 2py -0.0001 0.0024 0.0066 0.0257 -0.0737 -0.0469 -0.0342 -0.0069 -0.0134 0.0001 16 FE2 2py -0.0012 0.0199 0.0530 0.2083 -0.6008 -0.3848 -0.2830 -0.0561 -0.1135 0.0014 17 FE2 2py 0.0040 -0.0308 -0.0676 -0.2567 0.8011 0.4768 0.2879 0.0886 0.0748 -0.0020 18 FE2 2py -0.0642 0.1648 0.0611 -0.1379 -1.1656 0.1740 0.5924 0.1136 0.6859 -0.0101 19 FE2 2py -0.0235 0.0573 0.0157 -0.0544 -0.2802 -0.0030 0.1248 0.0977 0.1152 0.0023 20 FE2 3d2- -0.0104 0.0173 0.0020 0.0235 0.0509 0.0466 0.0728 -0.0030 0.0229 0.0010 21 FE2 3d2- 0.0415 -0.0732 -0.0044 -0.0377 -0.1270 -0.2002 -0.3370 -0.0362 -0.1771 -0.0023 22 FE2 3d2- 0.0856 -0.1696 -0.0208 -0.0698 0.1104 0.1506 -0.0189 0.0932 -0.2483 -0.0138 23 FE2 3d1- -0.0177 0.0291 -0.0003 0.0317 0.0427 -0.0435 -0.1061 0.0281 -0.0963 0.0015 24 FE2 3d1- 0.0276 -0.0382 -0.0010 -0.1391 -0.1081 0.2523 0.4931 0.0116 0.4696 -0.0093 25 FE2 3d1- -0.0793 0.1662 0.0215 -0.0835 -0.6654 -0.0383 0.1809 0.1254 0.2274 -0.0109 26 FE2 4f3- -0.0055 -0.0030 -0.0047 0.0004 -0.0003 -0.0005 0.0001 0.0001 0.0002 0.5388 27 FE2 4f2- -0.0061 0.0114 0.0003 -0.0004 0.0017 0.0162 0.0401 0.0036 0.0572 -0.4306 28 FE2 4f1- 0.0024 -0.0050 0.0002 0.0080 0.0061 -0.0133 -0.0208 -0.0073 -0.0407 -0.7239 29 H23 1s 0.0155 -0.0205 -0.0150 -0.1961 0.0461 0.0306 0.6031 1.0556 -0.6988 -0.0088 30 H23 1s 0.2261 -0.4189 -0.0343 -0.4423 0.1709 0.7830 -0.4208 -0.3245 -0.1923 -0.0512 31 O1 2py 0.0075 0.0110 -0.0023 -0.0397 -0.0331 -0.0660 0.0278 0.0129 0.0827 -0.0030 32 O1 2py 0.0151 -0.0388 0.0075 0.1049 0.0913 0.2117 -0.1047 -0.0649 -0.2871 0.0080 33 O1 2py -0.1498 0.0302 0.0062 0.0016 0.0289 0.1329 -0.1505 -0.1870 -0.0335 0.0046 34 O1 3d2- 0.7776 -0.1986 -0.0571 -0.3404 -0.1890 -0.3616 0.1223 0.0516 0.2722 -0.0028 35 O1 3d1- 0.0516 -0.0193 0.5952 0.2935 -0.6313 0.1893 0.0852 -0.0300 -0.0030 -0.0024 36 O23 1s -0.6445 1.1960 0.0224 0.4075 -0.1345 -0.7331 0.7459 0.6638 2.4893 -0.0017 37 O23 1s -0.9819 1.8262 0.0604 0.9325 -0.3792 -1.8238 1.3345 0.9850 4.4227 0.0076 38 O23 2px 0.0277 -0.0207 0.0116 0.1645 -0.0221 -0.1050 -0.0943 -0.1840 -0.1438 0.0274 39 O23 2px -0.0051 0.0286 -0.0261 -0.4012 0.0515 0.1661 0.4315 0.7470 0.5325 -0.0669 40 O23 2px -0.0415 -0.3508 -0.0058 -0.2414 0.0635 0.3617 -0.1442 -0.0528 -0.2668 -0.0016 41 O23 2py 0.0115 -0.0443 0.0193 0.2044 -0.1021 -0.3154 -0.1087 -0.2938 -0.0857 0.0082 42 O23 2py 0.0173 -0.0238 -0.0473 -0.4869 0.2631 0.7119 0.5420 1.1672 0.3528 -0.0350 43 O23 2py 0.2478 -0.2203 -0.0384 -0.3879 0.1961 0.8947 -0.5633 -0.4721 -0.5417 -0.0393 44 O23 2pz 0.0040 -0.0053 0.0025 -0.0215 -0.0567 0.0932 0.2411 -0.1450 -0.0151 0.0154 45 O23 2pz -0.0008 -0.0233 -0.0219 0.2182 0.4945 -0.4873 -0.8588 0.4919 0.0541 -0.0304 46 O23 2pz 0.0287 -0.0963 -0.0262 0.4423 0.5773 -0.3552 -0.0311 -0.0965 -0.0345 -0.0003 47 O23 3d2- -0.1880 -0.8736 0.0501 0.0973 0.1179 0.3010 -0.3802 -0.5768 0.9287 -0.0056 48 O23 3d1- -0.0203 -0.0751 -0.5683 0.4172 -0.2485 -0.2569 -0.9577 0.5792 0.0416 -0.0071 49 O23 3d0 0.2806 -0.5573 0.0454 0.7173 0.3101 0.2248 0.4958 0.8353 -0.0627 0.0046 50 O23 3d1+ 0.0524 0.0549 0.9752 -0.1970 0.6306 -0.3734 -0.6537 0.3680 0.0272 0.0058 51 O23 3d2+ -0.7517 -0.6752 0.0483 -0.5058 -0.3004 -0.6031 0.3646 0.3926 -0.2185 -0.0078 52 N12 1s 0.0005 -0.0010 0.0000 -0.0008 0.0004 -0.0016 0.0025 -0.0051 -0.0113 -0.0091 53 N12 2px -0.0095 -0.0083 0.0304 0.0088 0.0316 -0.0427 0.0204 -0.0347 -0.0282 -0.0004 54 N12 2px 0.0139 0.0437 -0.0483 0.1660 -0.0510 -0.0540 0.0047 -0.0440 0.0815 -0.0028 55 N12 2py 0.0142 -0.0130 -0.0168 0.0339 0.0261 -0.0634 0.0435 -0.0641 -0.0388 -0.0009 56 N12 2py -0.0308 0.0172 0.0299 -0.0894 -0.0472 0.0747 0.0271 -0.0762 -0.1108 0.0024 57 N12 2pz 0.0141 -0.0279 0.0013 0.0400 0.0342 -0.0477 0.0315 -0.0507 -0.0392 -0.0020 58 N12 2pz -0.0541 0.1041 -0.0118 -0.0857 0.1325 -0.2179 0.0452 0.0251 0.1324 0.0046 59 N3 2py -0.0030 -0.0089 0.0199 0.0060 -0.0143 0.0053 0.0043 -0.0018 0.0053 -0.0003 60 N3 2py 0.0279 -0.0002 -0.0432 -0.1814 0.0213 0.0842 0.0086 -0.0006 -0.1270 0.0027 61 N45 1s 0.0011 -0.0021 0.0002 0.0020 -0.0016 -0.0025 -0.0040 -0.0003 -0.0104 -0.0060 62 N45 2px -0.0123 -0.0091 -0.0251 0.0046 -0.0536 -0.0170 -0.0258 0.0015 -0.0238 0.0049 63 N45 2px 0.0147 0.0640 0.0575 0.0709 0.0522 -0.0776 -0.0025 -0.0370 0.0806 -0.0088 64 N45 2py 0.0162 -0.0102 0.0209 0.0342 -0.0569 -0.0516 -0.0497 0.0020 -0.0308 -0.0013 65 N45 2py -0.0327 0.0064 -0.0357 -0.0537 0.0266 -0.0004 -0.1089 0.0004 -0.1065 0.0052 66 N45 2pz -0.0132 0.0240 -0.0048 -0.0348 0.0493 0.0322 0.0395 -0.0028 0.0324 0.0030 67 N45 2pz 0.0468 -0.0939 -0.0035 0.0638 0.2577 0.0399 -0.0663 -0.0313 -0.1257 -0.0010 68 N6 2py -0.0051 -0.0102 -0.0158 0.0141 0.0159 -0.0105 -0.0022 -0.0002 0.0053 0.0001 69 N6 2py 0.0373 -0.0162 0.0204 -0.0891 -0.0270 0.0659 -0.0532 0.0317 -0.1237 -0.0064 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9673 5.0245 5.2124 5.2250 5.2831 5.5816 5.6590 40.1195 40.4570 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 -0.0001 0.0013 0.0009 0.0031 0.0514 1.2424 2 FE1 2py 0.0069 0.0291 -0.0001 -0.0001 0.0125 0.0087 0.0304 0.0307 0.7949 3 FE1 2py -0.0101 -0.0437 0.0001 -0.0065 -0.0049 -0.0208 -0.0437 -0.0098 -0.4201 4 FE1 2py -0.0013 0.0537 0.0007 -0.0079 -0.2645 0.3049 0.0458 -0.1200 0.2409 5 FE1 2py 0.0097 -0.0064 -0.0038 0.0002 -0.0074 0.1659 -0.1550 -0.0353 0.0623 6 FE1 3d2- -0.0003 -0.0016 0.0000 0.0015 -0.0134 0.0052 0.0064 -0.0004 -0.0010 7 FE1 3d2- 0.0036 0.0201 -0.0008 -0.0022 0.0764 -0.0247 -0.0591 0.0067 0.0086 8 FE1 3d2- -0.0033 -0.0312 0.0045 -0.0111 0.0233 0.0725 0.3427 0.0200 -0.0590 9 FE1 3d1- 0.0009 -0.0031 0.0000 -0.0027 -0.0233 0.0041 0.0095 -0.0033 -0.0011 10 FE1 3d1- 0.0041 0.0362 -0.0003 0.0125 0.1270 -0.0187 -0.0862 0.0246 0.0122 11 FE1 3d1- -0.0022 -0.0346 -0.0019 0.0068 0.0973 -0.3232 0.4235 0.0550 -0.0926 12 FE1 4f3- 0.0073 0.0004 1.0000 0.0051 0.0026 0.0009 -0.0042 0.0000 0.0000 13 FE1 4f2- 0.0068 0.0751 -0.0006 0.5124 -0.8539 0.0205 -0.0279 -0.0013 -0.0002 14 FE1 4f1- 0.0079 0.0799 0.0056 -0.8581 -0.5058 0.0275 -0.0024 -0.0018 -0.0002 15 FE2 2py 0.0002 0.0007 0.0000 0.0012 0.0028 0.0021 0.0022 1.2425 -0.0525 16 FE2 2py 0.0016 0.0071 0.0002 0.0113 0.0265 0.0207 0.0216 0.7958 -0.0358 17 FE2 2py -0.0018 0.0054 -0.0004 -0.0161 -0.0380 -0.0260 -0.0385 -0.4206 0.0253 18 FE2 2py -0.0063 -0.2933 0.0026 -0.0192 -0.0101 -0.1135 0.2799 0.2312 -0.1391 19 FE2 2py -0.0025 -0.0131 0.0038 0.0107 -0.0140 -0.2111 0.0663 0.0594 -0.0402 20 FE2 3d2- 0.0008 -0.0127 -0.0001 -0.0011 -0.0038 0.0035 0.0075 -0.0010 -0.0003 21 FE2 3d2- -0.0022 0.0749 0.0002 0.0093 0.0323 -0.0418 -0.0504 0.0092 0.0060 22 FE2 3d2- -0.0039 0.0338 -0.0039 0.0006 -0.0184 0.2628 0.2360 -0.0574 0.0246 23 FE2 3d1- 0.0010 0.0228 -0.0001 -0.0003 0.0072 -0.0069 -0.0078 0.0013 0.0032 24 FE2 3d1- -0.0061 -0.1246 0.0008 -0.0132 -0.0575 0.0695 0.0577 -0.0142 -0.0233 25 FE2 3d1- -0.0041 -0.1149 -0.0018 -0.0044 0.0044 -0.5292 0.0653 0.0881 -0.0624 26 FE2 4f3- -0.8424 -0.0020 0.0087 0.0001 -0.0001 0.0027 0.0009 0.0000 0.0000 27 FE2 4f2- -0.2774 0.8528 -0.0006 0.0230 0.0800 0.0243 0.0007 0.0003 0.0013 28 FE2 4f1- -0.4618 -0.5063 0.0006 -0.0207 -0.0691 -0.0086 0.0111 -0.0004 -0.0017 29 H23 1s -0.0052 -0.0104 0.0003 -0.0098 -0.0138 0.0430 0.0719 -0.0263 -0.0240 30 H23 1s -0.0353 -0.0726 -0.0006 -0.0658 -0.0911 0.0161 0.0303 -0.0573 -0.0526 31 O1 2py -0.0139 0.0006 0.0099 -0.0094 0.0007 0.0077 0.0131 0.0002 0.0001 32 O1 2py 0.0283 0.0198 -0.0198 0.0218 0.0227 -0.0212 -0.0359 -0.0048 -0.0043 33 O1 2py -0.0142 0.0377 0.0129 -0.0029 0.0428 -0.0943 -0.1575 -0.0218 -0.0199 34 O1 3d2- -0.0066 -0.0129 0.0041 -0.0060 -0.0144 0.0019 0.0026 0.0027 0.0024 35 O1 3d1- -0.0059 -0.0042 -0.0036 0.0045 0.0030 0.0051 -0.0028 0.0040 -0.0043 36 O23 1s 0.0007 -0.2810 0.0021 -0.0151 -0.3157 -0.0646 -0.1206 -0.0022 -0.0020 37 O23 1s 0.0092 -0.5067 0.0040 -0.0151 -0.5723 -0.2113 -0.3830 0.0728 0.0667 38 O23 2px -0.0036 0.0389 0.0165 0.0220 0.0454 -0.0175 -0.0286 0.0154 0.0141 39 O23 2px -0.0011 -0.1656 -0.0316 -0.0625 -0.1935 0.0744 0.1216 -0.0463 -0.0424 40 O23 2px -0.0301 -0.0178 0.0224 -0.0183 -0.0189 0.1811 0.3169 -0.0212 -0.0197 41 O23 2py 0.0173 0.0690 -0.0102 0.0190 0.0799 -0.0151 -0.0233 0.0270 0.0247 42 O23 2py -0.0456 -0.2486 0.0206 -0.0642 -0.2897 0.0867 0.1389 -0.0897 -0.0821 43 O23 2py -0.0124 0.0495 -0.0139 -0.0365 0.0521 0.1272 0.2326 -0.0806 -0.0738 44 O23 2pz 0.0103 -0.0519 -0.0004 -0.0198 0.0403 -0.0191 0.0111 -0.0016 0.0017 45 O23 2pz -0.0211 0.2127 0.0013 0.0447 -0.1645 0.1076 -0.0616 -0.0449 0.0486 46 O23 2pz 0.0148 0.0138 -0.0125 -0.0129 0.0034 0.1103 -0.0602 -0.1522 0.1645 47 O23 3d2- 0.0016 -0.0478 -0.0037 -0.0059 -0.0527 0.0094 0.0144 -0.0058 -0.0053 48 O23 3d1- 0.0003 0.0721 0.0033 0.0078 -0.0547 0.0028 -0.0019 0.0059 -0.0064 49 O23 3d0 0.0032 -0.0251 0.0002 0.0043 -0.0280 0.0151 0.0246 -0.0046 -0.0042 50 O23 3d1+ -0.0042 0.0465 -0.0058 -0.0008 -0.0350 -0.0041 0.0023 -0.0012 0.0013 51 O23 3d2+ 0.0037 0.0125 -0.0067 -0.0037 0.0138 -0.0034 -0.0052 0.0064 0.0059 52 N12 1s -0.0061 -0.0167 -0.0066 -0.0125 0.0446 0.3852 -1.4515 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0022 0.0076 0.0241 -0.0712 -0.0007 0.0056 54 N12 2px 0.0005 0.0114 -0.0175 -0.0003 -0.0203 -0.0586 -0.0032 0.0041 0.0169 55 N12 2py -0.0007 -0.0010 -0.0031 0.0003 0.0166 0.0309 -0.1100 0.0013 0.0092 56 N12 2py 0.0008 0.0227 0.0096 -0.0006 -0.0009 0.0170 -0.0393 -0.0077 -0.0052 57 N12 2pz -0.0009 0.0015 -0.0007 -0.0041 0.0116 0.0350 -0.0872 0.0009 0.0077 58 N12 2pz 0.0001 0.0160 0.0039 0.0065 -0.0562 0.0441 -0.0618 -0.0189 0.0288 59 N3 2py 0.0000 -0.0019 0.0028 -0.0019 0.0020 -0.0055 0.0067 0.0013 -0.0003 60 N3 2py 0.0011 0.0020 -0.0090 0.0003 0.0162 0.0596 -0.0171 -0.0074 -0.0172 61 N45 1s -0.0090 0.0361 -0.0002 -0.0208 -0.0280 -1.4492 -0.3946 -0.0061 -0.0038 62 N45 2px -0.0030 0.0063 -0.0001 -0.0007 0.0017 -0.0740 -0.0149 0.0056 -0.0012 63 N45 2px 0.0139 -0.0219 0.0001 -0.0019 0.0062 0.0254 -0.0534 0.0172 0.0027 64 N45 2py 0.0027 0.0165 0.0001 -0.0012 0.0006 -0.1090 -0.0278 0.0093 0.0005 65 N45 2py -0.0085 -0.0082 0.0006 0.0015 0.0192 -0.0536 -0.0077 -0.0059 -0.0072 66 N45 2pz 0.0024 -0.0101 -0.0003 0.0022 -0.0016 0.0932 0.0137 -0.0077 -0.0002 67 N45 2pz -0.0050 0.0604 0.0021 0.0011 -0.0042 0.0767 -0.0070 -0.0273 0.0212 68 N6 2py -0.0035 0.0026 0.0000 0.0000 -0.0012 0.0087 -0.0012 -0.0002 0.0013 69 N6 2py 0.0087 0.0159 -0.0016 0.0026 0.0043 -0.0459 0.0428 -0.0179 -0.0059 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1104 2.3380 0.4602 0.9252 1.8373 3.6692 0.0627 0.0314 0.0629 0.0314 2px 2.0945 2.1963 0.0000 0.0000 1.5424 3.6392 0.6069 0.3515 0.5733 1.1785 2pz 2.2646 2.4466 0.0000 0.0000 1.6515 3.2863 1.2656 1.5753 1.1657 0.5909 3d0 1.9633 1.0476 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1129 1.2528 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0391 1.1150 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0965 2.1803 0.0000 0.0000 1.9159 3.2581 1.8334 -0.0153 1.7527 -0.0175 3d2- 1.0280 1.1076 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1234 1.2269 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8331 14.9117 0.4602 0.9252 6.9541 13.8665 3.7685 1.9429 3.5546 1.7833 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17351436 0.00000000 -1.84425436 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.17238052 0.00000000 -1.84425436 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.39673997 0.00000000 1.03390890 -214.49826755 0.00000000 -454.02003506 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.35061098 0.00000000 1.03390890 -30.46049596 0.00000000 2.77776331 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.86241133 0.00000000 1.55086334 119.71011997 0.00000000 -239.57253130 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.50924465 0.00000000 1.55086334 -16.67407213 0.00000000 33.18331678 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33274323 0.00023199 0.00103616 0.00093921 0.00156983 0.11682846 0.00117102 0.00144568 0.39661352 0.01731606 -0.00367735 0.00031166 0.01498460 -0.01561612 0.46703184 -0.02071270 -0.02181714 0.00369768 -0.00403820 0.00013216 0.46465365 symmetry species 2 -0.28299016 0.04687236 0.37790633 -0.03798899 -0.24287404 -0.24012553 0.18457077 -0.04010746 -0.07336185 0.41108642 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 0.0010 -0.0019 0.0012 -0.0019 0.0000 0.0000 0.0001 0.0000 2px 0.0000 0.0001 0.0000 0.0000 0.0019 0.0039 -0.0017 0.0006 0.0014 -0.0001 2pz -0.0007 -0.0008 0.0000 0.0000 -0.0076 0.0190 -0.0011 -0.0022 0.0028 0.0018 3d0 -0.0006 0.4518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.3044 0.3275 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0683 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0003 0.0000 0.0000 -0.0010 0.0004 0.0005 0.0002 0.0048 0.0002 3d2- -0.1559 0.2972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- -0.1345 0.2426 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.5272 1.5050 0.0010 -0.0019 -0.0055 0.0214 -0.0023 -0.0015 0.0091 0.0019 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1107 2.3378 0.4556 0.9223 1.8326 3.6664 0.0627 0.0314 0.0624 0.0305 2px 2.0936 2.1963 0.0000 0.0000 1.5295 3.6423 0.6065 0.3515 0.5670 1.1436 2pz 2.2638 2.4454 0.0000 0.0000 1.6145 3.2709 1.2656 1.5753 1.1561 0.5753 3d0 1.9648 1.6687 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.8005 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0410 1.1024 0.0000 0.0000 0.0042 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0965 2.1803 0.0000 0.0000 1.9166 3.2511 1.8333 -0.0153 1.7405 -0.0175 3d2- 1.0281 1.1416 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1235 1.1992 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8363 15.0727 0.4556 0.9223 6.8999 13.8443 3.7681 1.9428 3.5260 1.7319 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18111514 0.00000000 -1.89166202 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.17998130 0.00000000 -1.89166202 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.93130979 0.00000000 1.76171161 -213.92863964 0.00000000 -452.97317749 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -28.88518079 0.00000000 1.76171161 -29.89086806 0.00000000 3.82462087 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.51959878 0.00000000 2.64256742 119.02360400 0.00000000 -239.54320278 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -15.85205720 0.00000000 2.64256742 -17.36058810 0.00000000 33.21264530 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50010437 -0.00106183 0.00072090 -0.00080401 0.00088592 0.03316337 -0.00082915 0.00065114 -0.41165108 0.13614377 0.00199451 -0.00018441 -0.00679370 0.00916865 -0.03121279 0.00948835 0.03173282 -0.00750821 -0.00182152 -0.00253298 -0.03596612 symmetry species 2 0.44968559 -0.04711799 -0.21310284 0.03830221 0.24327587 0.40650353 -0.18482609 0.03931424 0.07374102 -0.24603979 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0015 0.0011 0.0014 0.0010 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0023 -0.0017 0.0023 -0.0007 -0.0007 0.0033 2pz 0.0002 0.0002 0.0000 0.0000 0.0078 -0.0017 0.0040 0.0069 -0.0026 0.0016 3d0 0.0024 -0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4808 -0.0949 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4920 -0.2038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0003 0.0003 0.0000 0.0000 -0.0016 -0.0006 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4843 -0.2665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.4639 -0.2782 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9236 -0.9495 0.0015 0.0011 0.0102 -0.0029 0.0127 0.0061 -0.0078 0.0051 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.26 0.00 - Input processing : 0.75 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.51 0.00 2) Wave function optimization : 19278.51 0.98 - transformation section : 11925.78 0.61 . AO=>MO integral transformation : 4630.63 0.24 . Fock-matrix generation : 4413.81 0.22 - CI optimization : 7154.21 0.36 . construct Hdiag : 3.55 0.00 . construct Hsel : 90.75 0.00 . Davidson diagonalization : 6820.73 0.35 .. sigma vector generation : 5200.35 0.27 .. HCSCE : 3.17 0.00 .. page_in/page_out : 753.88 0.04 . density matrix generation : 235.94 0.01 - orbital optimization : 198.15 0.01 3) Output section : 337.76 0.02 - Create/update the file RELAX : 330.30 0.02 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 7.45 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 19617.53 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 34.00 13376.34 37.00 14556.61 15 JOBIPH 1336.76 172.00 16824.33 538.00 18276.84 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 1330.59 890.00 20775.94 153.00 3571.59 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 139935.0035823120.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 141077.0035877181.14 749.00 36699.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Jan 8 15:52:24 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Wed Jan 8 15:52:24 CET 2003 Input File: yannick.temp_interpret.19420 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 15:52:24 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 14:50:42 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8531 -4.5356 -3.2842 -3.2792 -2.9767 -2.9760 -1.5548 -1.5306 -0.9776 -0.8938 1 FE1 1s 0.0005 0.4306 -0.0006 0.0000 0.0004 -0.0008 0.0185 -0.0007 -0.0302 -0.0292 2 FE1 1s 0.0008 0.7579 -0.0005 0.0000 0.0011 -0.0026 0.0388 -0.0015 -0.0638 -0.0639 3 FE1 1s 0.0006 0.5167 -0.0028 0.0001 -0.0006 0.0025 0.0277 -0.0007 -0.0522 -0.0441 4 FE1 1s 0.0021 0.0257 0.0084 -0.0021 0.0023 -0.0071 -0.0641 0.0000 0.0634 -0.0056 5 FE1 1s -0.0081 -0.0164 0.0342 0.0022 -0.0023 0.0057 0.0128 0.0165 -0.0755 0.0934 6 FE1 1s -0.0001 -0.0001 0.0040 0.0000 0.0002 -0.0015 0.0039 0.0008 0.0067 -0.0579 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1040 -0.0383 -0.0001 -0.0046 0.0000 -0.0029 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6880 -0.2536 -0.0010 -0.0317 -0.0002 -0.0207 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3726 -0.1367 -0.0003 -0.0113 -0.0006 -0.0106 10 FE1 2px -0.0026 0.0002 -0.0005 -0.0038 -0.0059 -0.0022 0.0008 0.0218 0.0005 0.0177 11 FE1 2px 0.0008 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0077 -0.0010 0.0039 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0379 -0.1032 -0.0051 0.0002 0.0072 0.0025 13 FE1 2pz -0.0001 -0.0011 -0.0049 0.0000 0.2512 -0.6832 -0.0352 0.0011 0.0508 0.0175 14 FE1 2pz -0.0001 0.0001 -0.0028 0.0000 0.1391 -0.3766 -0.0146 0.0007 0.0217 -0.0028 15 FE1 2pz 0.0000 -0.0050 -0.0133 0.0011 0.0006 -0.0015 0.0150 -0.0006 -0.0080 0.1171 16 FE1 2pz 0.0012 0.0035 -0.0104 -0.0003 -0.0002 0.0021 -0.0072 -0.0037 0.0194 0.0729 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0010 0.0018 -0.0081 0.0037 0.1361 0.0091 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0003 -0.0023 0.0015 0.0554 -0.0057 19 FE1 3d0 0.0016 0.0026 -0.0009 -0.0007 0.0029 -0.0072 0.0010 -0.0034 0.0181 -0.1435 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 -0.0132 -0.0083 -0.0176 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 0.0000 -0.0001 -0.0109 -0.0032 -0.0080 22 FE1 3d1+ 0.0039 0.0000 -0.0002 0.0010 0.0000 -0.0002 -0.0008 -0.0054 0.0011 -0.0124 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 0.0001 0.0098 0.0008 0.0070 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0003 -0.0001 0.0006 0.0077 -0.0003 0.0033 25 FE1 3d2+ 0.0034 -0.0001 -0.0007 -0.0023 -0.0007 0.0001 -0.0008 -0.0024 -0.0004 -0.0142 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0014 -0.0023 -0.0004 0.0000 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0041 0.0022 0.0001 0.0006 -0.0001 0.0005 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0002 0.0006 30 FE2 1s 0.4360 -0.0006 0.0018 0.0000 0.0002 -0.0006 0.0219 -0.0006 -0.0508 0.0467 31 FE2 1s 0.7787 -0.0011 0.0028 0.0001 0.0000 -0.0002 0.0475 -0.0011 -0.1114 0.0981 32 FE2 1s 0.5028 -0.0003 0.0044 -0.0003 0.0016 -0.0040 0.0334 -0.0007 -0.0893 0.1011 33 FE2 1s 0.0094 -0.0016 -0.0090 0.0007 -0.0046 0.0113 -0.1063 0.0027 0.1983 -0.0885 34 FE2 1s 0.0033 0.0086 -0.0366 -0.0012 0.0025 -0.0054 0.0059 -0.0167 0.0094 -0.0712 35 FE2 1s 0.0009 0.0006 -0.0038 -0.0002 0.0000 0.0007 -0.0016 -0.0009 0.0073 0.0348 36 FE2 2px -0.0001 0.0000 -0.0008 -0.1127 0.0001 0.0000 -0.0002 -0.0045 0.0001 -0.0034 37 FE2 2px -0.0004 0.0000 -0.0052 -0.7494 0.0008 0.0003 -0.0013 -0.0315 0.0006 -0.0245 38 FE2 2px 0.0005 0.0000 -0.0027 -0.3820 0.0005 0.0002 -0.0001 -0.0093 -0.0004 -0.0106 39 FE2 2px 0.0021 -0.0001 0.0010 0.0027 -0.0001 -0.0002 0.0002 0.0254 0.0004 0.0271 40 FE2 2px -0.0054 0.0001 -0.0011 0.0010 -0.0002 -0.0001 -0.0009 0.0146 0.0039 0.0350 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0008 0.0004 -0.0012 0.0051 -0.0002 -0.0072 -0.0071 42 FE2 2pz -0.0022 0.0003 0.7474 -0.0052 0.0029 -0.0078 0.0358 -0.0012 -0.0514 -0.0514 43 FE2 2pz -0.0021 0.0000 0.3847 -0.0026 0.0015 -0.0039 0.0108 -0.0002 -0.0080 -0.0497 44 FE2 2pz 0.0001 -0.0027 -0.0151 0.0008 -0.0038 0.0095 -0.0409 0.0001 0.0248 0.2521 45 FE2 2pz 0.0006 0.0022 -0.0108 -0.0004 0.0007 -0.0016 -0.0002 -0.0029 -0.0271 0.1399 46 FE2 3d0 0.0016 0.0007 -0.0003 0.0000 0.0001 -0.0001 -0.0015 0.0006 0.0275 0.0212 47 FE2 3d0 0.0017 -0.0002 -0.0025 -0.0001 -0.0017 0.0042 -0.0031 -0.0001 0.0192 0.0118 48 FE2 3d0 -0.0076 -0.0019 -0.0031 0.0041 -0.0014 0.0032 0.0031 0.0047 -0.0203 0.1444 49 FE2 3d1+ 0.0078 -0.0001 0.0009 0.0029 0.0000 0.0000 0.0026 0.0077 -0.0041 0.0171 50 FE2 3d1+ 0.0047 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0019 0.0064 -0.0026 0.0015 51 FE2 3d1+ 0.0067 -0.0002 0.0004 0.0029 0.0004 0.0002 -0.0002 -0.0145 -0.0025 -0.0188 52 FE2 3d2+ 0.0074 -0.0001 0.0008 0.0012 0.0003 0.0001 0.0021 0.0040 -0.0045 -0.0009 53 FE2 3d2+ 0.0042 -0.0001 0.0004 0.0006 0.0000 0.0000 0.0015 0.0029 -0.0027 -0.0036 54 FE2 3d2+ 0.0017 0.0001 0.0004 0.0013 -0.0006 -0.0003 0.0012 0.0008 0.0018 -0.0127 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 0.0000 0.0001 0.0007 -0.0001 -0.0002 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0028 0.0000 0.0000 0.0001 0.0007 0.0000 0.0006 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0011 0.0002 0.0002 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 0.0000 59 H1 1s -0.0019 0.0001 -0.0004 -0.0001 -0.0001 0.0002 -0.0594 0.1027 -0.1163 -0.0971 60 H1 1s -0.0029 -0.0008 0.0009 0.0010 0.0004 0.0001 -0.0001 0.0165 -0.0431 -0.0395 61 H23 1s 0.0024 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1259 -0.0955 -0.2418 0.0163 62 H23 1s 0.0027 -0.0018 0.0023 -0.0010 0.0000 -0.0005 -0.0027 -0.0157 -0.0916 -0.0310 63 O1 1s -0.0026 -0.0005 -0.0019 0.0022 0.0039 -0.0014 0.2375 -0.3651 -0.0029 -0.0361 64 O1 1s 0.0014 -0.0007 0.0038 -0.0039 -0.0041 0.0005 -0.2770 0.4369 0.0079 0.0667 65 O1 2px -0.0058 -0.0004 -0.0027 0.0020 0.0034 -0.0013 -0.0123 0.0467 -0.2506 -0.2125 66 O1 2px -0.0047 0.0006 -0.0032 0.0001 0.0023 -0.0018 -0.0046 0.0190 -0.2013 -0.1720 67 O1 2px 0.0015 0.0018 -0.0003 -0.0007 0.0002 0.0008 -0.0201 0.0121 -0.0137 -0.0349 68 O1 2pz -0.0112 0.0006 -0.0029 0.0013 -0.0035 0.0006 0.0000 0.0236 -0.0149 0.1497 69 O1 2pz -0.0080 -0.0003 -0.0026 0.0018 -0.0032 0.0005 -0.0005 0.0162 -0.0080 0.1197 70 O1 2pz -0.0020 0.0019 -0.0037 0.0011 0.0020 -0.0034 0.0000 0.0109 0.0333 -0.1313 71 O1 3d0 0.0002 0.0001 -0.0003 -0.0004 -0.0003 -0.0004 0.0028 -0.0049 0.0053 0.0039 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0015 -0.0005 -0.0006 0.0009 0.0023 -0.0005 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0008 0.0006 -0.0096 0.0149 -0.0064 -0.0054 74 O23 1s 0.0012 -0.0012 -0.0031 -0.0020 -0.0009 -0.0062 0.5125 0.3392 -0.0072 -0.0152 75 O23 1s -0.0002 -0.0011 0.0069 0.0044 0.0028 0.0047 -0.6000 -0.4065 0.0216 0.0014 76 O23 2px -0.0016 0.0005 0.0017 0.0004 -0.0003 0.0025 0.0106 0.0262 0.2596 0.0462 77 O23 2px -0.0002 -0.0005 0.0025 -0.0018 -0.0015 0.0017 0.0019 0.0084 0.2081 0.0194 78 O23 2px 0.0065 -0.0020 0.0008 -0.0026 0.0012 -0.0003 0.0171 -0.0023 0.0154 -0.0545 79 O23 2py -0.0042 0.0009 0.0031 0.0022 0.0012 0.0050 0.0187 0.0344 0.4487 -0.0530 80 O23 2py -0.0017 -0.0007 0.0039 0.0006 0.0014 0.0039 0.0040 0.0143 0.3614 -0.0598 81 O23 2py -0.0018 -0.0034 0.0017 -0.0003 0.0006 -0.0013 0.0350 0.0137 0.0215 -0.0169 82 O23 2pz 0.0074 0.0007 -0.0018 -0.0013 0.0015 0.0045 0.0085 -0.0175 -0.0499 0.2247 83 O23 2pz 0.0057 -0.0009 -0.0026 -0.0026 0.0017 0.0039 0.0072 -0.0102 -0.0317 0.1875 84 O23 2pz 0.0123 0.0034 -0.0085 -0.0041 0.0019 -0.0069 0.0012 -0.0255 0.0607 -0.3485 85 O23 3d2- 0.0005 0.0003 0.0011 -0.0001 -0.0004 0.0013 -0.0178 -0.0118 -0.0113 0.0021 86 O23 3d1- -0.0007 0.0005 -0.0015 -0.0013 0.0008 0.0020 0.0013 0.0008 -0.0039 0.0048 87 O23 3d0 0.0000 0.0002 -0.0006 0.0004 0.0006 -0.0004 0.0058 0.0044 0.0110 -0.0032 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0001 -0.0003 0.0009 0.0004 0.0002 -0.0024 0.0026 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0007 -0.0011 0.0103 0.0075 0.0069 -0.0002 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0005 -0.0018 -0.0016 -0.0005 0.0062 0.0187 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0002 0.0014 0.0025 0.0012 -0.0141 -0.0464 92 N12 2px -0.0011 -0.0005 -0.0007 0.0004 0.0017 0.0014 0.0024 -0.0047 -0.0075 -0.0619 93 N12 2py -0.0006 0.0002 -0.0001 -0.0001 0.0006 0.0026 0.0044 0.0007 -0.0245 -0.0816 94 N12 2py 0.0010 -0.0005 -0.0019 -0.0009 0.0006 0.0012 0.0033 0.0009 -0.0106 -0.1032 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0006 0.0019 0.0039 0.0006 -0.0181 -0.0680 96 N12 2pz -0.0012 -0.0012 0.0007 -0.0004 -0.0004 0.0044 0.0019 0.0025 -0.0206 -0.0614 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0001 -0.0009 0.0003 0.0024 0.0078 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0005 -0.0017 0.0006 0.0073 0.0221 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0007 0.0014 -0.0005 0.0001 -0.0025 0.0270 100 N3 2pz 0.0005 0.0001 0.0001 0.0001 -0.0016 0.0004 0.0030 -0.0009 -0.0109 -0.0410 101 N3 2pz 0.0013 -0.0015 0.0004 0.0003 -0.0037 0.0014 0.0033 -0.0018 -0.0132 -0.0437 102 N45 1s -0.0003 0.0000 -0.0021 -0.0013 -0.0001 0.0002 -0.0028 0.0043 0.0232 -0.0686 103 N45 2px 0.0047 -0.0001 0.0016 0.0011 0.0001 0.0000 0.0048 -0.0110 -0.0545 0.1688 104 N45 2px 0.0045 -0.0003 0.0033 0.0027 0.0006 0.0007 0.0049 -0.0254 -0.0470 0.1326 105 N45 2py 0.0080 -0.0001 0.0029 0.0021 0.0002 0.0000 0.0083 -0.0204 -0.0942 0.2901 106 N45 2py 0.0034 -0.0003 0.0043 0.0031 -0.0005 0.0006 0.0084 -0.0146 -0.0720 0.2422 107 N45 2pz -0.0064 0.0001 -0.0023 -0.0018 -0.0002 0.0000 -0.0075 0.0167 0.0773 -0.2337 108 N45 2pz -0.0089 0.0003 -0.0034 -0.0001 -0.0002 -0.0003 0.0037 0.0195 0.0730 -0.2638 109 N6 1s 0.0026 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0046 0.0100 -0.0482 110 N6 2px 0.0091 -0.0002 0.0001 0.0025 0.0002 0.0002 -0.0011 -0.0242 0.0463 -0.2384 111 N6 2px 0.0117 -0.0001 -0.0002 0.0024 0.0003 -0.0002 -0.0007 -0.0297 0.0349 -0.2244 112 N6 2pz 0.0065 -0.0001 0.0001 0.0018 0.0001 0.0001 -0.0011 -0.0175 0.0328 -0.1674 113 N6 2pz 0.0069 -0.0001 -0.0003 0.0029 0.0003 0.0001 0.0030 -0.0194 0.0304 -0.1844 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8869 -0.8139 -0.8037 -0.7736 -0.7614 -0.7326 -0.7194 -0.8991 -0.8147 -1.2101 1 FE1 1s -0.0130 -0.0432 0.0017 0.0023 0.0118 -0.0032 0.0049 -0.0004 -0.0011 -0.0014 2 FE1 1s -0.0282 -0.0822 0.0037 0.0039 0.0207 -0.0062 0.0079 -0.0009 -0.0021 -0.0022 3 FE1 1s -0.0203 -0.1109 0.0019 0.0093 0.0416 -0.0175 0.0138 -0.0009 -0.0026 -0.0071 4 FE1 1s -0.0009 0.0607 0.0182 0.0296 0.0578 0.1982 0.0813 0.0060 0.0014 0.0224 5 FE1 1s -0.0139 -0.1150 -0.1253 -0.1279 -0.2795 -0.4260 -0.1664 -0.0196 0.0505 0.0323 6 FE1 1s -0.0290 0.0017 -0.0053 -0.0018 0.0273 0.0121 0.0643 -0.0027 0.0006 0.0058 7 FE1 2px 0.0067 -0.0012 -0.0057 0.0055 -0.0008 0.0037 -0.0043 0.0004 -0.0019 0.0006 8 FE1 2px 0.0477 -0.0084 -0.0406 0.0393 -0.0054 0.0264 -0.0308 0.0030 -0.0139 0.0040 9 FE1 2px 0.0216 -0.0076 -0.0139 0.0251 0.0044 0.0251 -0.0355 0.0028 -0.0049 0.0016 10 FE1 2px -0.0403 0.0102 0.0436 -0.0015 0.0062 -0.0160 0.0080 -0.0122 0.0826 -0.0040 11 FE1 2px 0.0184 0.0388 0.0389 -0.1078 -0.0301 -0.1074 0.1581 -0.0052 -0.0486 -0.0021 12 FE1 2pz 0.0010 -0.0034 0.0002 0.0027 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-0.0090 -0.0032 0.0229 0.0382 -0.0068 0.0153 -0.0280 -0.2502 -0.0383 0.0016 25 FE1 3d2+ 0.0113 -0.0216 0.0742 -0.0191 0.0393 0.0217 -0.0274 0.0147 -0.0584 -0.0067 26 FE1 4f0 0.0002 0.0008 -0.0001 0.0000 0.0010 0.0001 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0013 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0003 -0.0008 0.0000 28 FE1 4f2+ 0.0010 0.0002 -0.0014 -0.0010 0.0002 0.0007 -0.0012 -0.0003 -0.0004 0.0000 29 FE1 4f3+ 0.0002 0.0004 0.0000 0.0003 0.0008 0.0009 0.0009 -0.0001 0.0001 0.0002 30 FE2 1s 0.0204 0.0011 0.0009 0.0016 0.0036 0.0118 0.0085 -0.0029 0.0176 0.0023 31 FE2 1s 0.0425 0.0096 0.0010 0.0035 0.0064 0.0254 0.0174 -0.0055 0.0332 0.0048 32 FE2 1s 0.0449 -0.0223 0.0062 0.0041 0.0140 0.0285 0.0238 -0.0036 0.0212 0.0052 33 FE2 1s -0.0429 -0.1220 -0.0239 -0.0515 -0.0924 -0.2143 -0.1249 0.0001 -0.0086 -0.0352 34 FE2 1s 0.0263 0.1775 0.1281 0.1383 0.2642 0.4392 0.1502 0.0190 -0.0458 -0.0308 35 FE2 1s 0.0187 0.0282 0.0032 -0.0086 -0.0388 -0.0204 -0.0631 0.0025 -0.0036 -0.0050 36 FE2 2px 0.0074 0.0005 0.0113 -0.0016 0.0008 -0.0001 -0.0004 0.0003 0.0028 0.0004 37 FE2 2px 0.0530 0.0035 0.0817 -0.0113 0.0055 -0.0008 -0.0030 0.0018 0.0204 0.0028 38 FE2 2px 0.0260 0.0017 0.0400 -0.0079 0.0060 0.0057 -0.0075 0.0043 -0.0179 -0.0013 39 FE2 2px -0.0517 -0.0077 -0.1355 -0.0214 -0.0155 -0.0239 0.0442 -0.0095 -0.0785 -0.0021 40 FE2 2px -0.0987 -0.0089 -0.1550 0.0848 -0.0317 -0.0050 -0.0071 -0.0212 0.1717 0.0015 41 FE2 2pz -0.0031 0.0083 -0.0002 0.0010 0.0015 0.0032 0.0020 -0.0001 0.0008 -0.0003 42 FE2 2pz -0.0221 0.0598 -0.0015 0.0071 0.0110 0.0230 0.0146 -0.0006 0.0052 -0.0019 43 FE2 2pz -0.0223 0.0386 -0.0014 0.0054 0.0088 0.0228 0.0161 -0.0006 0.0021 0.0038 44 FE2 2pz 0.1202 -0.1610 0.0051 -0.0509 -0.1149 -0.1937 -0.1295 0.0032 -0.0121 -0.0344 45 FE2 2pz 0.0705 -0.0408 0.0219 -0.0045 0.0085 0.0111 -0.0366 0.0033 -0.0087 -0.0096 46 FE2 3d0 0.0065 0.0228 0.0029 0.0055 0.0073 0.0556 0.0357 0.0030 -0.0027 -0.5411 47 FE2 3d0 0.0064 0.0188 0.0015 0.0006 -0.0042 0.0168 0.0058 0.0009 -0.0010 -0.1386 48 FE2 3d0 0.0544 0.0166 -0.0299 -0.0199 -0.1327 -0.1110 -0.0346 -0.0015 0.0280 0.0038 49 FE2 3d1+ -0.0216 0.0037 0.0050 -0.0235 0.0135 0.0176 -0.0105 0.0062 0.0845 0.4482 50 FE2 3d1+ 0.0049 0.0045 0.0303 -0.0288 0.0132 0.0132 -0.0097 0.0104 -0.0683 0.1060 51 FE2 3d1+ 0.0716 -0.0041 0.1078 -0.1175 0.0220 -0.0297 0.0466 0.0143 -0.2054 -0.0200 52 FE2 3d2+ 0.0166 0.0007 -0.0082 0.0476 -0.0242 -0.0108 0.0278 -0.0103 0.0660 -0.5675 53 FE2 3d2+ 0.0233 0.0012 0.0158 0.0217 -0.0132 -0.0071 0.0205 0.0055 -0.0480 -0.1333 54 FE2 3d2+ 0.0015 0.0149 -0.0014 0.0668 0.0053 0.0687 -0.0821 0.0156 -0.0584 0.0135 55 FE2 4f0 0.0004 0.0012 0.0007 -0.0001 -0.0001 0.0021 0.0010 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0002 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0010 -0.0005 0.0010 0.0002 -0.0012 0.0007 58 FE2 4f3+ 0.0000 -0.0015 0.0000 -0.0002 -0.0004 -0.0014 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1402 -0.0019 -0.0261 -0.0463 -0.0169 0.0342 -0.0110 -0.0092 0.0607 -0.0010 60 H1 1s 0.0222 0.0358 -0.0607 -0.0429 -0.0379 -0.0248 0.0544 -0.0167 0.0729 0.0011 61 H23 1s -0.1767 0.0117 0.0306 0.0168 -0.0715 0.0228 0.0225 0.0079 -0.0555 -0.0155 62 H23 1s -0.0564 0.0603 0.0556 0.0223 -0.0478 0.0485 -0.0717 0.0160 -0.0684 -0.0035 63 O1 1s 0.0358 0.0101 -0.0322 -0.0317 -0.0147 0.0017 -0.0012 -0.0181 0.0547 0.0001 64 O1 1s -0.0861 0.0006 0.0212 0.0603 0.0055 -0.0611 0.0621 0.0262 -0.0313 0.0075 65 O1 2px 0.2979 0.0061 -0.0669 -0.0980 -0.0338 0.0555 -0.0191 -0.0289 0.1530 -0.0020 66 O1 2px 0.2671 -0.0155 -0.0317 -0.0752 -0.0215 0.0753 -0.0333 -0.0233 0.1089 -0.0035 67 O1 2px 0.0918 -0.0403 0.0557 0.0126 0.0156 0.0723 -0.0768 0.0085 -0.0377 0.0002 68 O1 2pz -0.0394 0.1851 0.3391 -0.0089 0.1263 0.1500 0.0879 -0.0181 0.3319 0.0069 69 O1 2pz -0.0262 0.1531 0.2905 -0.0306 0.1010 0.1105 0.0814 -0.0063 0.2581 0.0048 70 O1 2pz -0.1325 0.0534 -0.0128 0.1854 0.1659 0.2887 0.0273 -0.0029 0.1448 0.0102 71 O1 3d0 -0.0075 -0.0002 -0.0014 0.0033 0.0001 -0.0044 0.0004 -0.0004 -0.0052 -0.0002 72 O1 3d1+ -0.0046 -0.0020 -0.0019 0.0032 0.0005 0.0012 -0.0011 0.0004 0.0021 0.0005 73 O1 3d2+ 0.0088 -0.0012 -0.0020 -0.0024 -0.0021 0.0024 0.0002 -0.0005 0.0035 0.0000 74 O23 1s -0.0583 0.0259 0.0297 0.0139 -0.0395 0.0000 -0.0256 0.0171 -0.0459 -0.0076 75 O23 1s 0.1174 -0.0160 -0.0215 -0.0189 0.0988 0.0216 -0.0463 -0.0257 0.0188 0.0098 76 O23 2px 0.0512 -0.0178 -0.1979 -0.5638 0.3295 0.1621 -0.2483 -0.0817 0.0547 -0.0636 77 O23 2px 0.0585 0.0032 -0.1457 -0.4651 0.2798 0.1404 -0.2300 -0.0800 0.0249 -0.0574 78 O23 2px 0.0864 0.0010 0.1020 -0.0453 0.1076 0.1464 -0.2472 0.0205 -0.1435 -0.0024 79 O23 2py 0.4116 -0.0382 0.0312 0.2781 -0.0307 -0.1335 0.1178 0.0166 0.1277 0.0697 80 O23 2py 0.3435 0.0005 0.0352 0.2273 -0.0306 -0.1242 0.0659 0.0206 0.0883 0.0711 81 O23 2py 0.0510 0.0367 -0.0056 0.0179 -0.0185 -0.0715 0.0509 -0.0055 0.0272 0.0108 82 O23 2pz 0.1909 0.3308 -0.3347 0.1422 0.1385 0.3695 0.2872 0.0036 -0.2681 0.0701 83 O23 2pz 0.1492 0.2642 -0.2902 0.1325 0.1036 0.3102 0.2087 -0.0077 -0.2059 0.0633 84 O23 2pz -0.0373 0.1071 0.1325 0.0279 0.3678 0.3931 0.4168 0.0106 -0.1808 -0.0029 85 O23 3d2- -0.0097 -0.0013 0.0025 0.0015 -0.0050 0.0020 0.0032 0.0015 -0.0032 -0.0006 86 O23 3d1- -0.0021 0.0026 -0.0025 0.0009 -0.0010 0.0008 -0.0043 -0.0009 0.0025 -0.0003 87 O23 3d0 0.0079 -0.0013 0.0010 -0.0020 0.0041 -0.0049 -0.0048 0.0006 0.0043 0.0005 88 O23 3d1+ 0.0005 0.0016 0.0003 0.0033 -0.0020 -0.0014 0.0018 0.0021 0.0007 -0.0002 89 O23 3d2+ 0.0033 0.0007 -0.0008 0.0015 0.0017 -0.0025 0.0002 0.0018 0.0011 0.0012 90 N12 1s 0.0099 0.0748 -0.0051 -0.0550 -0.0712 -0.0664 0.0111 -0.0012 -0.0073 -0.0010 91 N12 2px -0.0242 -0.1744 0.0170 0.1355 0.1750 0.1577 -0.0299 -0.0029 0.0200 0.0023 92 N12 2px -0.0240 -0.1655 -0.0059 0.2105 0.1757 0.2451 -0.1281 0.0192 0.0526 0.0031 93 N12 2py -0.0393 -0.3043 0.0211 0.2379 0.3040 0.2805 -0.0583 0.0160 0.0302 0.0038 94 N12 2py -0.0433 -0.2680 0.0489 0.2240 0.2889 0.3041 -0.0516 0.0155 0.0202 0.0008 95 N12 2pz -0.0326 -0.2531 0.0196 0.1915 0.2303 0.2374 -0.0457 0.0047 0.0246 0.0044 96 N12 2pz -0.0388 -0.3042 0.0143 0.2279 0.3143 0.2611 -0.0220 0.0129 0.0530 0.0082 97 N3 1s 0.0039 0.0266 -0.0001 0.0284 -0.0226 0.0224 -0.0854 0.0023 0.0062 -0.0020 98 N3 2px 0.0111 0.0692 0.0007 0.0725 -0.0688 0.0657 -0.2280 0.0098 0.0156 -0.0048 99 N3 2px 0.0150 0.0259 0.0011 0.0972 -0.0370 0.0707 -0.2495 0.0162 0.0255 -0.0041 100 N3 2pz -0.0222 -0.1327 -0.0007 -0.1554 0.1162 -0.1236 0.4563 -0.0176 -0.0346 0.0099 101 N3 2pz -0.0159 -0.1672 0.0041 -0.1879 0.1564 -0.1583 0.5652 -0.0309 -0.0696 0.0109 102 N45 1s -0.0598 0.0511 -0.0477 0.0229 -0.0018 0.0170 0.0212 -0.0069 0.0522 0.0038 103 N45 2px 0.1492 -0.1245 0.1138 -0.0535 0.0000 -0.0433 -0.0523 0.0176 -0.1340 -0.0118 104 N45 2px 0.1925 -0.1007 0.2160 -0.1158 0.0069 -0.0522 -0.0424 0.0260 -0.2118 -0.0121 105 N45 2py 0.2604 -0.2143 0.2161 -0.1012 0.0049 -0.0730 -0.0957 0.0316 -0.2305 -0.0117 106 N45 2py 0.2214 -0.1585 0.1676 -0.0652 -0.0229 -0.0606 -0.1000 0.0296 -0.2082 -0.0109 107 N45 2pz -0.2137 0.1685 -0.1781 0.0779 -0.0038 0.0550 0.0727 -0.0266 0.1899 0.0172 108 N45 2pz -0.2387 0.2507 -0.1915 0.1343 -0.0094 0.1129 0.1226 -0.0277 0.2360 0.0174 109 N6 1s 0.0094 0.0297 0.0461 -0.0138 0.0118 0.0188 0.0013 0.0072 -0.0550 -0.0004 110 N6 2px 0.0499 0.1447 0.2344 -0.0665 0.0614 0.0955 0.0048 0.0371 -0.2762 -0.0024 111 N6 2px 0.0823 0.1221 0.2709 -0.0715 0.0800 0.1070 -0.0041 0.0420 -0.3174 -0.0045 112 N6 2pz 0.0382 0.0986 0.1705 -0.0456 0.0416 0.0636 0.0016 0.0272 -0.1961 -0.0014 113 N6 2pz 0.0436 0.1308 0.1821 -0.0631 0.0490 0.0816 0.0318 0.0292 -0.2249 -0.0043 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8509 -1.2036 -1.1643 -0.1984 -0.1744 -0.1610 -0.1427 -0.1325 -0.1048 -0.0902 1 FE1 1s -0.0020 -0.0019 0.0005 0.0065 -0.0176 -0.0006 -0.0002 0.0002 0.0007 -0.0245 2 FE1 1s -0.0053 -0.0029 0.0009 0.0176 -0.0376 -0.0002 0.0028 0.0002 0.0032 -0.0542 3 FE1 1s -0.0011 -0.0107 0.0016 0.0006 -0.0407 -0.0055 -0.0121 0.0015 -0.0064 -0.0523 4 FE1 1s -0.0043 0.0384 -0.0128 -0.0243 0.3596 0.0545 0.1100 -0.0666 0.1277 0.6333 5 FE1 1s 0.0417 0.0022 0.0377 -1.7443 -1.9960 -0.4017 0.5675 0.2807 -3.3282 -0.2665 6 FE1 1s 0.0085 0.0049 0.0012 -0.0871 0.6348 0.0027 -0.7473 -0.0805 -3.5210 -1.9927 7 FE1 2px 0.0012 -0.0004 0.0003 0.0001 0.0001 0.0018 -0.0002 -0.0021 0.0004 0.0006 8 FE1 2px 0.0085 -0.0026 0.0023 0.0007 0.0004 0.0128 -0.0012 -0.0151 0.0032 0.0044 9 FE1 2px -0.0064 -0.0007 0.0002 0.0011 0.0039 -0.0105 -0.0021 -0.0003 0.0036 0.0072 10 FE1 2px -0.0101 -0.0007 0.0156 -0.0070 -0.0334 0.2739 -0.0003 -0.0588 -0.0108 -0.0743 11 FE1 2px 0.0311 -0.0032 0.0015 -0.0428 -0.0006 0.1328 -0.3026 2.2025 0.0009 -0.0710 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0012 -0.0007 -0.0002 0.0034 0.0003 -0.0026 0.0005 13 FE1 2pz -0.0031 -0.0023 -0.0001 -0.0084 -0.0052 -0.0017 0.0245 0.0022 -0.0191 0.0039 14 FE1 2pz -0.0003 0.0017 -0.0001 -0.0114 0.0171 0.0016 -0.0102 -0.0021 0.0005 0.0268 15 FE1 2pz 0.0120 -0.0425 0.0071 0.0471 -0.2027 -0.0314 0.1828 0.0638 -0.1221 -0.3344 16 FE1 2pz -0.0175 -0.0123 -0.0068 0.6005 0.8550 0.1869 -1.2838 -0.2322 2.5080 1.2293 17 FE1 3d0 -0.0588 0.0515 -0.0088 0.0001 -0.0205 -0.0037 0.0229 0.0036 -0.0199 -0.0277 18 FE1 3d0 -0.0167 0.0291 -0.0040 0.0147 -0.0025 -0.0043 0.0120 0.0017 0.0070 -0.0177 19 FE1 3d0 -0.0281 0.0180 -0.0093 0.0951 0.1450 0.0673 0.0208 -0.0282 0.0015 0.1120 20 FE1 3d1+ -0.8166 -0.0257 0.0116 -0.0004 0.0031 -0.0089 -0.0075 -0.0206 0.0067 0.0056 21 FE1 3d1+ -0.2601 -0.0106 0.0046 -0.0004 0.0018 -0.0164 -0.0061 0.0026 0.0038 0.0031 22 FE1 3d1+ 0.0807 0.0043 -0.0181 0.0081 0.0255 -0.0422 0.1051 -0.3769 -0.0248 0.0890 23 FE1 3d2+ 0.2963 -0.0026 0.0081 -0.0006 -0.0024 0.0151 0.0060 -0.0016 -0.0049 -0.0012 24 FE1 3d2+ 0.0862 -0.0016 0.0045 -0.0012 -0.0057 0.0059 0.0000 -0.0104 -0.0020 -0.0118 25 FE1 3d2+ -0.0528 0.0053 -0.0201 0.0036 0.0482 0.0734 0.0152 0.2084 -0.0043 0.1554 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0001 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 30 FE2 1s 0.0037 0.0016 -0.0093 0.0181 -0.0134 0.0005 -0.0125 0.0009 0.0154 -0.0339 31 FE2 1s 0.0071 0.0028 -0.0181 0.0447 -0.0303 0.0005 -0.0238 0.0025 0.0349 -0.0802 32 FE2 1s 0.0041 0.0074 -0.0120 0.0253 -0.0296 0.0034 -0.0451 0.0005 0.0357 -0.0649 33 FE2 1s 0.0081 -0.0526 0.0235 -0.2831 0.1696 0.0068 0.1623 -0.0217 -0.2974 0.5211 34 FE2 1s -0.0476 0.0005 -0.0387 1.4740 1.6384 0.4298 -1.4210 -0.3213 2.7331 2.5718 35 FE2 1s -0.0055 -0.0037 -0.0016 -0.5115 0.1567 0.0157 1.0864 0.0876 3.9360 0.3507 36 FE2 2px 0.0007 -0.0003 0.0014 -0.0001 -0.0004 0.0036 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0052 -0.0023 0.0100 -0.0011 -0.0030 0.0267 -0.0011 0.0002 -0.0026 0.0001 38 FE2 2px -0.0047 0.0006 -0.0038 -0.0019 -0.0013 -0.0046 -0.0048 0.0115 -0.0009 0.0006 39 FE2 2px 0.0169 0.0087 -0.0124 0.0366 0.0245 0.1410 0.0944 -0.2268 0.0184 -0.0366 40 FE2 2px 0.0305 -0.0056 0.0158 -0.0465 -0.0304 -1.7208 -0.0077 -1.3581 0.0077 0.0417 41 FE2 2pz 0.0002 -0.0004 -0.0003 -0.0020 -0.0022 -0.0002 -0.0012 -0.0003 -0.0007 -0.0007 42 FE2 2pz 0.0016 -0.0029 -0.0019 -0.0147 -0.0161 -0.0012 -0.0086 -0.0023 -0.0051 -0.0050 43 FE2 2pz 0.0005 0.0051 -0.0010 0.0323 0.0012 -0.0023 0.0136 0.0005 0.0188 -0.0298 44 FE2 2pz 0.0061 -0.0475 0.0061 -0.3607 -0.0989 0.0358 -0.2770 0.0041 -0.1648 0.2709 45 FE2 2pz -0.0073 -0.0043 -0.0077 1.3071 1.3198 0.0312 0.7847 0.0201 1.9190 0.6341 46 FE2 3d0 0.0057 -0.7104 0.0171 0.0208 0.0161 -0.0013 0.0172 0.0004 0.0219 0.0022 47 FE2 3d0 0.0016 -0.1968 0.0043 0.0003 -0.0025 0.0007 0.0136 -0.0032 0.0007 0.0054 48 FE2 3d0 0.0226 -0.0147 0.0195 -0.1520 -0.1201 -0.0720 0.0479 0.1144 -0.2385 -0.1027 49 FE2 3d1+ 0.0377 -0.3150 0.7322 0.0022 0.0023 -0.0190 0.0025 -0.0215 0.0037 0.0016 50 FE2 3d1+ 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-0.0021 -0.0013 -0.0011 0.0019 -0.0029 -0.0039 -0.0026 0.0022 0.0008 -0.0017 86 O23 3d1- -0.0022 -0.0012 0.0015 -0.0018 -0.0019 -0.0003 -0.0002 0.0005 -0.0003 0.0002 87 O23 3d0 0.0022 0.0002 0.0005 -0.0013 0.0002 0.0039 -0.0029 -0.0023 0.0010 0.0009 88 O23 3d1+ -0.0007 -0.0003 0.0011 -0.0012 -0.0011 0.0010 0.0004 0.0030 -0.0008 -0.0001 89 O23 3d2+ 0.0018 0.0000 0.0002 -0.0011 0.0017 -0.0006 0.0014 0.0005 -0.0006 -0.0003 90 N12 1s 0.0090 -0.0029 0.0003 0.0089 -0.0308 0.0046 0.0249 -0.0051 -0.0126 -0.0356 91 N12 2px -0.0319 0.0064 -0.0008 -0.0105 0.0188 -0.0222 0.0050 0.0642 -0.0077 0.0272 92 N12 2px -0.0716 0.0053 0.0058 0.0033 -0.0116 -0.0014 0.0522 -0.0071 -0.0427 -0.0188 93 N12 2py -0.0482 0.0115 -0.0022 -0.0172 0.0303 -0.0005 0.0251 -0.0401 -0.0133 0.0718 94 N12 2py -0.0888 0.0129 -0.0098 0.0092 0.0189 0.0294 0.1466 -0.1410 -0.0878 0.1532 95 N12 2pz -0.0423 0.0098 -0.0018 -0.0054 0.0449 0.0064 -0.0734 -0.0233 0.0775 0.0922 96 N12 2pz -0.0703 0.0118 0.0004 -0.0136 0.0126 0.0032 -0.0328 -0.0762 0.0763 0.0832 97 N3 1s -0.0106 -0.0005 0.0002 0.0045 -0.0131 -0.0078 0.0066 0.0096 -0.0035 -0.0159 98 N3 2px -0.0243 -0.0006 0.0000 0.0071 0.0028 -0.0080 -0.0376 0.0014 0.0326 0.0151 99 N3 2px -0.0649 -0.0003 0.0004 -0.0068 0.0357 0.0147 -0.0857 -0.1460 0.0915 0.0648 100 N3 2pz 0.0707 0.0033 -0.0004 -0.0108 0.0201 0.0137 0.0038 0.0071 0.0081 0.0538 101 N3 2pz 0.1212 0.0054 -0.0030 -0.0244 0.0026 0.0092 0.0500 0.0720 -0.0277 0.0684 102 N45 1s 0.0108 0.0015 0.0003 0.0455 -0.0003 0.0142 0.0079 0.0052 0.0243 -0.0404 103 N45 2px -0.0267 0.0011 -0.0073 -0.0167 0.0261 -0.1014 0.0216 -0.0362 -0.0084 0.0282 104 N45 2px -0.0299 -0.0010 -0.0269 0.0322 0.0559 -0.1096 0.1183 -0.0368 0.0045 -0.0294 105 N45 2py -0.0492 -0.0065 -0.0125 -0.0283 0.0391 0.0461 0.0399 0.0444 -0.0357 0.1005 106 N45 2py -0.0499 -0.0063 -0.0258 0.0709 0.1100 0.1313 0.1778 0.1451 -0.0184 0.1766 107 N45 2pz 0.0400 0.0087 0.0102 0.0960 0.0416 -0.0050 0.0748 0.0178 0.1113 -0.0607 108 N45 2pz 0.0468 -0.0010 0.0382 0.0389 -0.0609 -0.0392 -0.0418 0.0713 0.1754 -0.2376 109 N6 1s -0.0115 0.0033 -0.0003 0.0230 0.0015 -0.0152 0.0040 -0.0002 0.0138 -0.0193 110 N6 2px -0.0589 0.0137 -0.0129 0.0170 -0.0208 -0.0062 -0.0238 0.0170 0.0203 -0.0478 111 N6 2px -0.0709 0.0190 -0.0458 -0.0189 -0.0446 0.1121 -0.1013 0.0552 0.0325 -0.0574 112 N6 2pz -0.0422 0.0145 -0.0091 0.0488 0.0230 0.0004 0.0440 0.0004 0.0550 -0.0400 113 N6 2pz -0.0403 0.0123 -0.0299 0.0279 -0.0093 0.0403 0.0312 0.0137 0.0781 -0.1184 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0773 -0.0557 -0.0408 -0.0296 -0.0257 -0.0203 -0.0053 0.0070 0.0111 0.0329 1 FE1 1s 0.0027 -0.0017 -0.0019 -0.0029 0.0049 -0.0082 0.0021 0.0177 0.0161 -0.0016 2 FE1 1s 0.0057 -0.0032 -0.0008 -0.0039 0.0113 -0.0177 0.0005 0.0408 0.0150 0.0054 3 FE1 1s 0.0071 -0.0055 -0.0183 -0.0171 0.0081 -0.0192 0.0193 0.0365 0.1176 -0.0390 4 FE1 1s -0.1307 -0.0073 0.3907 0.0322 0.6059 -0.1004 0.4070 0.6046 -2.0691 0.6301 5 FE1 1s -0.1746 0.2193 3.8090 0.2631 -2.5274 0.3975 -0.1131 -5.0864 -0.9707 -2.4801 6 FE1 1s 0.2413 0.2740 1.9149 0.3244 -0.5213 0.2357 -0.4863 -1.7626 -0.8753 -0.5359 7 FE1 2px 0.0023 0.0001 0.0006 -0.0008 -0.0012 0.0027 -0.0014 0.0006 -0.0003 -0.0016 8 FE1 2px 0.0169 0.0010 0.0043 -0.0058 -0.0084 0.0199 -0.0101 0.0045 -0.0022 -0.0113 9 FE1 2px 0.0196 -0.0031 0.0022 -0.0160 0.0011 0.0077 0.0030 -0.0115 -0.0070 0.0068 10 FE1 2px -0.5014 -0.1354 -0.0279 0.3965 0.0457 0.1291 -0.0907 0.0488 0.0170 -0.0488 11 FE1 2px 0.1076 1.1433 0.0598 0.2444 -0.4346 0.5102 -0.3458 1.0719 0.2280 -1.0340 12 FE1 2pz -0.0008 -0.0007 0.0001 -0.0004 -0.0008 -0.0032 0.0040 0.0081 -0.0041 -0.0007 13 FE1 2pz -0.0057 -0.0054 0.0005 -0.0031 -0.0057 -0.0228 0.0287 0.0588 -0.0300 -0.0050 14 FE1 2pz -0.0092 -0.0052 0.0068 0.0080 -0.0398 -0.0181 0.0176 -0.0157 0.0058 -0.0135 15 FE1 2pz 0.0843 0.0258 -0.3340 -0.1598 0.1805 0.2497 -0.5914 0.3473 0.6212 0.1104 16 FE1 2pz -0.2051 -0.2992 -1.2846 -0.3048 1.1149 -0.4846 1.1871 3.5749 0.6721 1.3857 17 FE1 3d0 0.0043 -0.0006 0.0018 -0.0028 0.0311 -0.0103 0.0701 0.0327 0.0856 0.0154 18 FE1 3d0 0.0033 0.0008 0.0203 -0.0019 0.0279 -0.0088 0.0857 0.0080 -0.0014 -0.0136 19 FE1 3d0 0.0124 0.0368 -0.3173 0.3126 -0.4808 -0.0921 -0.4243 -0.9764 0.0809 0.1051 20 FE1 3d1+ -0.0150 -0.0243 0.0020 0.0194 -0.0101 0.0640 -0.0040 -0.0075 -0.0083 0.0071 21 FE1 3d1+ 0.0146 0.0037 0.0020 0.0079 -0.0196 0.0415 -0.0025 0.0036 0.0019 0.0033 22 FE1 3d1+ 0.1522 -0.0218 -0.0261 0.0038 0.3205 -0.2120 0.1578 -0.2647 -0.1626 0.2388 23 FE1 3d2+ 0.0138 0.0161 -0.0013 0.0035 -0.0203 0.0396 0.0112 0.0249 0.0101 -0.0117 24 FE1 3d2+ -0.0160 -0.0238 0.0022 -0.0031 -0.0303 0.0310 -0.0042 0.0247 0.0186 -0.0148 25 FE1 3d2+ 0.3189 0.5250 -0.0369 0.3053 0.3511 -0.1159 0.1379 -0.1228 -0.2016 0.1573 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0010 -0.0021 -0.0006 0.0007 0.0006 27 FE1 4f1+ -0.0004 -0.0006 0.0000 -0.0003 0.0002 -0.0003 -0.0004 0.0003 -0.0001 -0.0010 28 FE1 4f2+ -0.0003 0.0002 -0.0001 -0.0006 0.0002 -0.0014 0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 0.0005 -0.0002 -0.0008 0.0000 -0.0013 0.0002 30 FE2 1s 0.0005 -0.0015 0.0092 0.0106 -0.0371 -0.0026 -0.0431 0.0154 0.0498 0.0939 31 FE2 1s 0.0026 -0.0037 0.0141 0.0235 -0.0855 -0.0071 -0.0864 0.0330 0.0930 0.1980 32 FE2 1s -0.0057 -0.0024 0.0498 0.0283 -0.0872 -0.0029 -0.1498 0.0438 0.2023 0.2918 33 FE2 1s -0.0403 -0.0304 -0.2494 0.0579 -0.0510 -0.3289 1.6611 -0.2411 -2.5213 -2.1493 34 FE2 1s -0.3307 -0.3665 -3.3911 -0.1662 1.5106 -0.6195 -0.5849 5.2958 4.1566 3.6758 35 FE2 1s 0.0752 -0.1913 -2.1262 -0.3881 0.9350 -0.0178 0.3882 1.5330 0.4760 0.2981 36 FE2 2px 0.0020 0.0000 0.0000 -0.0028 -0.0044 0.0039 -0.0011 0.0036 0.0019 -0.0053 37 FE2 2px 0.0150 -0.0003 0.0002 -0.0209 -0.0325 0.0289 -0.0085 0.0265 0.0141 -0.0395 38 FE2 2px 0.0065 0.0058 -0.0008 0.0105 -0.0166 0.0197 -0.0074 0.0195 0.0066 -0.0249 39 FE2 2px -0.3446 -0.3426 0.0034 -0.1306 0.3687 -0.3492 0.1861 -0.4840 -0.1629 0.6019 40 FE2 2px 1.1007 -0.4300 0.1252 -1.4891 -0.7381 -0.3332 -0.1861 0.0244 0.2538 -0.2125 41 FE2 2pz 0.0014 0.0007 -0.0025 -0.0030 0.0105 0.0036 -0.0006 -0.0029 0.0028 -0.0052 42 FE2 2pz 0.0103 0.0050 -0.0183 -0.0225 0.0778 0.0267 -0.0046 -0.0216 0.0206 -0.0387 43 FE2 2pz 0.0089 0.0040 -0.0036 0.0002 0.0133 0.0062 0.0121 -0.0441 -0.0268 -0.0158 44 FE2 2pz -0.1806 -0.1042 0.1318 0.1120 -0.6767 -0.2777 -0.0950 1.1828 0.1654 0.7413 45 FE2 2pz 0.1252 -0.1337 -2.9606 -0.7184 1.9746 0.3536 -0.7995 2.2075 1.3614 0.8411 46 FE2 3d0 -0.0035 0.0048 0.0738 0.0065 0.0129 0.0006 0.0237 -0.0271 0.0274 0.0000 47 FE2 3d0 0.0019 0.0065 0.0358 -0.0018 0.0704 -0.0019 0.0507 0.0083 -0.0460 -0.0134 48 FE2 3d0 -0.0647 -0.1216 -0.4827 -0.2696 -0.8394 0.1786 -1.1338 1.0038 0.7787 0.2822 49 FE2 3d1+ -0.0005 0.0513 0.0000 0.0068 0.0061 -0.0126 0.0048 -0.0055 -0.0044 0.0147 50 FE2 3d1+ -0.0343 0.0026 -0.0033 0.0102 -0.0018 0.0052 -0.0009 0.0012 0.0042 -0.0118 51 FE2 3d1+ 0.0373 -0.3151 0.0552 -0.2658 0.0169 -0.0246 -0.0926 0.0470 0.0542 -0.1126 52 FE2 3d2+ 0.0463 -0.0322 0.0045 -0.0109 -0.0013 -0.0075 -0.0076 0.0038 -0.0008 -0.0028 53 FE2 3d2+ -0.0168 -0.0301 0.0040 -0.0042 -0.0020 0.0109 -0.0110 0.0112 0.0071 -0.0106 54 FE2 3d2+ 0.3880 0.3291 -0.0687 0.0717 0.0037 -0.2447 0.1478 -0.2162 -0.0537 0.2213 55 FE2 4f0 -0.0008 0.0004 0.0021 0.0004 0.0007 -0.0003 0.0014 0.0002 -0.0015 -0.0006 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0017 -0.0014 0.0010 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0014 0.0005 -0.0013 -0.0009 0.0007 0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 -0.0001 0.0000 -0.0009 0.0008 59 H1 1s -0.0305 -0.0487 -0.0142 0.0065 -0.0114 0.0137 0.0251 0.0087 -0.0799 -0.0082 60 H1 1s 0.2998 0.2908 0.0530 -0.1405 -0.1416 -0.0972 0.0946 0.1508 -0.2339 -0.2134 61 H23 1s 0.0070 0.0405 -0.0228 0.0018 -0.0473 -0.0509 0.0088 0.0435 -0.1318 -0.0502 62 H23 1s -0.2130 -0.2691 0.0485 0.1169 0.1283 0.0427 0.3222 0.0344 -0.5835 -0.2828 63 O1 1s -0.0461 -0.0395 0.0000 0.0275 0.0157 -0.0115 0.0479 -0.0189 -0.0413 -0.0015 64 O1 1s 0.0531 0.0369 0.0161 -0.0434 -0.0530 0.0564 -0.1264 0.0744 0.1334 0.0155 65 O1 2px 0.0758 0.1165 0.0264 -0.0194 0.0413 -0.0468 0.0139 -0.0189 0.0609 -0.0658 66 O1 2px 0.0290 0.1268 0.0308 -0.0078 0.0369 -0.0810 -0.0356 -0.0482 0.1798 -0.0686 67 O1 2px -1.5341 -1.6120 -0.1936 0.7548 0.0850 0.2714 0.3082 -0.2208 -0.8406 0.9054 68 O1 2pz -0.0168 0.0160 0.0521 0.0479 0.0931 0.0297 -0.0206 0.0482 -0.0447 -0.0528 69 O1 2pz -0.0162 0.0157 0.0797 0.0410 0.2223 0.0440 -0.0155 0.0801 -0.0961 -0.0467 70 O1 2pz 0.2315 -0.3111 -0.4010 -0.3092 -0.7019 -0.7195 0.5257 -1.1739 0.2178 0.3252 71 O1 3d0 -0.0020 0.0015 0.0001 0.0014 0.0022 -0.0028 0.0005 -0.0032 0.0015 0.0027 72 O1 3d1+ 0.0003 -0.0010 -0.0014 -0.0003 -0.0025 -0.0024 0.0042 -0.0064 -0.0024 -0.0049 73 O1 3d2+ 0.0016 0.0017 -0.0013 -0.0028 -0.0028 -0.0006 0.0005 0.0030 -0.0092 -0.0050 74 O23 1s 0.0158 0.0351 0.0126 -0.0228 -0.0426 -0.0139 0.0468 0.0293 -0.0556 -0.0978 75 O23 1s 0.0530 -0.0208 0.0131 0.0551 0.1266 0.0258 -0.1016 -0.0777 0.1393 0.4092 76 O23 2px -0.0847 0.0370 -0.0163 -0.0879 -0.1278 -0.0465 -0.1047 0.0932 -0.0053 -0.0537 77 O23 2px -0.1153 0.0441 -0.0121 -0.1346 -0.1774 -0.0804 -0.1320 0.1682 -0.0710 -0.1367 78 O23 2px -0.0920 -0.1728 -0.1660 1.2639 1.9873 0.2590 1.0494 -1.6220 -0.2572 1.2174 79 O23 2py 0.1070 0.0937 -0.0371 0.0531 -0.0592 -0.0849 -0.0490 0.0513 -0.0819 0.1255 80 O23 2py 0.0924 0.1129 -0.0348 0.0784 0.0411 -0.1282 0.0065 0.0688 -0.2768 0.1772 81 O23 2py -1.1436 -1.4962 0.1855 -0.2505 0.8234 0.9398 -0.0328 -0.5555 1.0909 -0.7484 82 O23 2pz 0.0135 -0.0112 0.1048 -0.1212 0.1393 0.0018 0.0116 0.0379 -0.0684 -0.0473 83 O23 2pz 0.0132 -0.0017 0.1626 -0.1943 0.3041 0.0450 0.0094 0.1038 -0.1309 -0.0375 84 O23 2pz -0.1611 0.3853 -0.8554 1.6388 -0.8802 -0.2678 0.5408 -0.8972 0.2939 -0.8524 85 O23 3d2- -0.0032 -0.0036 -0.0029 0.0028 0.0000 -0.0025 0.0023 0.0014 -0.0165 -0.0035 86 O23 3d1- 0.0016 -0.0035 0.0036 -0.0020 0.0057 -0.0011 -0.0088 0.0060 0.0025 0.0140 87 O23 3d0 0.0022 -0.0012 0.0014 -0.0012 -0.0010 0.0050 -0.0006 -0.0010 0.0042 -0.0010 88 O23 3d1+ -0.0028 0.0044 0.0010 -0.0034 0.0009 0.0066 -0.0003 0.0038 0.0023 0.0103 89 O23 3d2+ -0.0033 -0.0023 0.0017 -0.0015 0.0002 -0.0012 -0.0025 -0.0007 0.0108 0.0018 90 N12 1s 0.0064 -0.0024 0.0041 -0.0010 0.0142 -0.0025 -0.0016 0.0650 -0.0332 0.0107 91 N12 2px -0.0562 -0.0175 -0.0167 -0.0697 0.0328 -0.2215 0.0293 -0.1560 0.0353 0.0939 92 N12 2px -0.2958 -0.2174 -0.0984 -0.1779 0.0002 -0.6065 -0.0325 -0.4633 0.1708 0.3308 93 N12 2py 0.0181 0.0032 -0.0255 0.0828 -0.0565 0.1507 0.1093 -0.0618 0.0573 0.0374 94 N12 2py 0.1418 0.1381 -0.1821 0.3556 -0.0844 0.4121 0.2708 -0.2411 0.1309 0.2849 95 N12 2pz -0.0338 -0.0220 0.0423 -0.0339 0.0125 -0.0134 -0.2302 -0.1728 -0.0905 -0.0953 96 N12 2pz -0.0817 -0.0616 0.1399 -0.1233 0.0770 -0.0021 -0.6073 -0.4608 -0.2222 -0.4327 97 N3 1s 0.0004 0.0017 0.0016 -0.0050 0.0110 -0.0087 0.0033 0.0239 -0.0187 0.0155 98 N3 2px 0.0148 0.0153 0.0164 0.0184 0.0098 0.0878 -0.0402 -0.0835 -0.0569 0.1023 99 N3 2px 0.0002 0.0222 0.0877 0.0772 0.1097 0.2315 -0.0187 -0.2749 -0.2000 0.3313 100 N3 2pz 0.0138 0.0312 0.0058 0.0151 -0.0378 0.0743 -0.0581 -0.0866 -0.0069 -0.0229 101 N3 2pz 0.0720 0.1021 0.0357 0.0228 -0.0223 0.2109 -0.1086 -0.2240 -0.0262 -0.0773 102 N45 1s 0.0021 -0.0109 0.0000 0.0146 -0.0746 -0.0097 -0.0061 0.0035 -0.0165 0.0245 103 N45 2px -0.1928 0.1671 0.0315 0.2007 0.1105 -0.0557 -0.0291 0.0225 0.0260 -0.1013 104 N45 2px -0.7148 0.3686 0.0822 0.5700 0.2913 -0.1259 -0.1750 0.0557 0.0815 -0.3672 105 N45 2py 0.1104 -0.1368 0.0888 0.0187 0.0926 -0.0083 0.0194 0.0053 0.0093 -0.1308 106 N45 2py 0.4446 -0.3198 0.1757 0.0101 0.1316 -0.0672 0.0263 -0.1048 -0.0401 -0.3861 107 N45 2pz 0.0700 -0.0788 0.2654 0.1490 -0.1704 -0.0988 -0.0390 0.0242 0.0718 0.0340 108 N45 2pz 0.1326 -0.2849 0.6985 0.5612 -1.3221 -0.3606 -0.5316 0.4409 0.6248 0.1400 109 N6 1s -0.0022 0.0064 0.0005 0.0144 -0.0227 -0.0145 0.0030 -0.0084 -0.0189 0.0322 110 N6 2px 0.0115 -0.0362 -0.0425 0.1640 0.0007 -0.0667 -0.0580 0.0051 0.0061 0.0559 111 N6 2px 0.0246 -0.0836 -0.0977 0.5277 0.1336 -0.3007 -0.0768 -0.0443 -0.0100 0.3698 112 N6 2pz -0.0957 0.0754 0.1217 -0.0727 -0.0888 0.0402 0.0617 -0.0304 -0.0066 0.0838 113 N6 2pz -0.2939 0.1871 0.3236 -0.2373 -0.5075 0.0806 0.0713 -0.0095 0.0750 0.4491 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0488 0.0752 0.0875 0.1137 0.1203 0.1554 0.1588 0.1948 0.2030 0.2183 1 FE1 1s -0.0342 -0.0105 -0.0658 0.0011 0.0803 -0.0203 0.0342 -0.0062 0.0104 -0.0073 2 FE1 1s -0.0671 -0.0204 -0.1260 0.0112 0.1581 -0.0204 0.0479 0.0027 0.0135 -0.0122 3 FE1 1s -0.1104 -0.0391 -0.2373 -0.0385 0.2659 -0.1579 0.2058 -0.0836 0.0642 -0.0346 4 FE1 1s 0.7442 0.8081 1.8435 1.2413 -0.2395 2.2158 -2.4729 0.2075 -0.4486 0.1852 5 FE1 1s -1.5787 4.6868 5.0128 4.9217 6.6421 -3.6981 5.7794 3.9519 2.9371 -2.3619 6 FE1 1s -0.1975 0.5423 0.5266 0.5065 0.4062 -0.2712 0.4810 0.3321 0.0468 -0.1052 7 FE1 2px 0.0020 0.0045 -0.0029 0.0028 0.0003 -0.0130 -0.0104 -0.0025 -0.0057 -0.0005 8 FE1 2px 0.0144 0.0330 -0.0207 0.0207 0.0024 -0.0945 -0.0758 -0.0184 -0.0415 -0.0032 9 FE1 2px 0.0126 0.0316 -0.0298 0.0270 -0.0059 -0.0715 -0.0583 -0.0129 -0.0440 -0.0191 10 FE1 2px -0.1937 -0.7971 0.6556 -0.3850 0.2176 0.9334 0.8260 0.1030 0.6965 0.3000 11 FE1 2px -0.4379 0.3924 0.6751 -0.6423 0.4186 -0.6912 -0.6353 0.1696 0.0087 -0.4895 12 FE1 2pz -0.0007 -0.0004 -0.0025 -0.0021 -0.0007 -0.0084 0.0116 0.0005 -0.0005 -0.0005 13 FE1 2pz -0.0051 -0.0029 -0.0184 -0.0156 -0.0051 -0.0613 0.0843 0.0033 -0.0037 -0.0038 14 FE1 2pz -0.0213 0.0153 0.0013 0.0104 0.0236 -0.0619 0.0854 0.0408 -0.0129 -0.0071 15 FE1 2pz 0.3445 -0.6625 -0.1063 -0.8729 -1.7101 0.5829 -1.1397 -0.7366 0.4013 0.2141 16 FE1 2pz 0.6969 -1.5744 -1.5765 -1.4759 -1.4933 0.8770 -1.4833 -1.2676 -0.5405 0.5065 17 FE1 3d0 -0.0066 0.0186 0.0206 0.0269 0.0509 0.0342 -0.0345 -0.0921 0.0283 -0.0052 18 FE1 3d0 0.0092 0.0569 0.0706 0.0512 0.0537 0.0258 -0.0213 -0.1242 0.0317 -0.0038 19 FE1 3d0 -0.4690 -0.2573 -0.9516 -0.0359 0.2508 -0.2378 0.5379 3.1565 -1.4342 0.0942 20 FE1 3d1+ 0.0191 -0.0003 -0.0014 -0.0056 0.0037 -0.0464 -0.0287 -0.0042 0.0053 -0.0301 21 FE1 3d1+ 0.0208 0.0098 -0.0001 -0.0298 0.0083 0.0194 0.0268 -0.0012 0.0483 -0.0239 22 FE1 3d1+ -0.2829 -0.0715 0.0143 0.0839 -0.0926 0.1488 -0.0360 -0.0414 -0.2771 -0.3362 23 FE1 3d2+ 0.0074 0.0161 -0.0025 0.0013 -0.0007 0.0207 0.0245 0.0060 0.0500 -0.0031 24 FE1 3d2+ 0.0267 0.0113 -0.0061 0.0203 0.0007 -0.0217 0.0070 0.0065 0.0471 0.0468 25 FE1 3d2+ -0.5372 -0.1586 0.1309 -0.1569 -0.0318 -0.0991 -0.3746 0.0821 -0.7311 -0.1361 26 FE1 4f0 -0.0013 0.0009 -0.0003 0.0010 0.0016 0.0010 0.0002 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 0.0002 0.0004 -0.0012 0.0000 -0.0005 -0.0005 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0001 -0.0003 0.0003 0.0008 0.0008 0.0006 0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 -0.0005 0.0007 0.0014 0.0012 -0.0018 -0.0010 0.0005 0.0000 30 FE2 1s -0.0256 0.0221 0.0235 0.0266 0.0078 0.0100 -0.0096 -0.0169 -0.0127 0.0059 31 FE2 1s -0.0561 0.0457 0.0507 0.0622 0.0260 0.0317 -0.0351 -0.0436 -0.0212 0.0136 32 FE2 1s -0.0712 0.0741 0.0706 0.0572 -0.0204 -0.0181 0.0407 -0.0190 -0.0696 0.0150 33 FE2 1s 0.4678 -0.3304 -0.3970 0.1662 1.2099 1.3963 -1.8888 -1.1428 1.1372 -0.1292 34 FE2 1s 0.5064 -4.9394 -6.0660 -5.3555 -6.2934 2.3728 -4.1948 -3.3109 -3.1313 2.2902 35 FE2 1s 0.4239 -0.5173 -0.3387 -0.5808 -0.7205 0.1529 -0.3328 -0.5327 -0.0951 0.1337 36 FE2 2px 0.0019 -0.0103 0.0002 0.0165 -0.0025 -0.0012 0.0011 -0.0025 -0.0042 -0.0018 37 FE2 2px 0.0139 -0.0764 0.0016 0.1225 -0.0184 -0.0089 0.0080 -0.0186 -0.0311 -0.0132 38 FE2 2px -0.0076 -0.0523 0.0005 0.0671 -0.0183 -0.0089 -0.0041 -0.0095 -0.0169 -0.0386 39 FE2 2px 0.1840 1.2539 -0.2786 -1.3288 0.2350 0.1473 -0.0397 0.1637 0.2834 0.7207 40 FE2 2px 1.0090 0.1205 -0.4078 0.5229 -0.0727 0.7455 0.6090 -0.0710 -0.1047 -0.1349 41 FE2 2pz -0.0001 -0.0005 -0.0018 0.0041 0.0110 0.0076 -0.0091 0.0033 0.0040 -0.0022 42 FE2 2pz -0.0004 -0.0034 -0.0137 0.0306 0.0814 0.0566 -0.0672 0.0242 0.0301 -0.0162 43 FE2 2pz -0.0094 0.0387 0.0329 0.0546 0.0696 0.0233 -0.0153 0.0178 -0.0010 -0.0075 44 FE2 2pz 0.1860 -0.5906 -0.3258 -0.8619 -1.3248 0.0919 -0.4709 -1.5703 0.3461 0.2562 45 FE2 2pz 0.5801 -1.5550 -1.5657 -1.6926 -2.0510 0.6523 -1.2101 -1.0839 -0.6417 0.5668 46 FE2 3d0 -0.0124 0.0211 0.0021 0.0214 0.0461 0.0122 -0.0018 -0.0473 -0.0159 0.0046 47 FE2 3d0 0.0182 0.0275 0.0192 0.0176 0.0138 0.0340 -0.0261 -0.0522 -0.0129 0.0055 48 FE2 3d0 0.1190 -1.1182 -0.3744 -0.9596 -1.2383 -0.2984 -0.3376 0.3646 1.3330 -0.2030 49 FE2 3d1+ -0.0161 0.0129 0.0142 -0.0455 0.0175 -0.0001 -0.0093 -0.0048 -0.0470 0.0377 50 FE2 3d1+ 0.0033 -0.0344 -0.0118 0.0460 -0.0095 0.0016 -0.0053 -0.0109 -0.0537 0.0111 51 FE2 3d1+ 0.3602 0.2556 0.0801 0.1550 0.1000 -0.2490 0.0540 0.2479 1.4492 0.3078 52 FE2 3d2+ 0.0024 0.0232 0.0117 -0.0144 0.0073 -0.0274 -0.0103 0.0083 0.0888 -0.0242 53 FE2 3d2+ 0.0233 0.0078 -0.0063 0.0330 -0.0102 -0.0332 -0.0118 0.0139 0.0643 0.0334 54 FE2 3d2+ -0.1689 -0.3695 -0.1858 -0.1005 -0.0361 0.8398 0.3891 -0.2516 -2.0479 0.4820 55 FE2 4f0 0.0007 0.0007 0.0010 0.0010 -0.0004 -0.0004 0.0011 0.0009 -0.0011 0.0002 56 FE2 4f1+ -0.0003 -0.0001 -0.0007 0.0015 -0.0011 0.0000 0.0000 -0.0005 0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0009 -0.0009 0.0015 -0.0009 0.0000 -0.0005 -0.0004 -0.0013 -0.0028 58 FE2 4f3+ 0.0000 0.0011 0.0006 0.0020 0.0020 0.0015 -0.0019 -0.0005 0.0009 -0.0004 59 H1 1s -0.0076 0.0015 0.0017 -0.0297 -0.0833 -0.0182 0.0399 0.0280 0.0040 -0.1597 60 H1 1s 0.0918 0.0192 0.0850 -0.3214 -0.7749 -0.1388 0.5559 0.0848 -0.1653 -2.1972 61 H23 1s 0.0718 -0.0176 0.0332 -0.0431 -0.1040 -0.0743 0.0631 0.0726 -0.0332 0.1700 62 H23 1s 0.4825 -0.0546 0.3591 -0.3265 -0.8645 -0.9802 0.7943 0.3604 -0.1354 2.2124 63 O1 1s 0.0091 0.0042 0.0231 -0.0508 -0.0709 -0.0004 0.0591 -0.0113 0.0178 -0.0257 64 O1 1s -0.0001 -0.0889 -0.1352 0.5414 0.3694 -0.0338 -0.6064 -0.0347 -0.0372 0.2055 65 O1 2px 0.0638 0.0164 0.0393 -0.0415 0.0008 -0.0122 0.0112 0.0001 0.0469 0.2183 66 O1 2px 0.1132 -0.0085 0.0307 -0.1230 0.0725 -0.0185 0.0335 0.0995 0.1886 0.7144 67 O1 2px -0.4229 -0.2993 -0.3859 0.5785 0.5903 0.2500 -0.9792 0.2096 0.5891 1.7817 68 O1 2pz -0.0491 -0.0108 0.0292 -0.0732 0.0881 -0.0858 -0.0004 0.0352 -0.0158 -0.0015 69 O1 2pz -0.0891 0.0050 0.1623 -0.1380 0.2020 -0.2016 -0.0011 0.0925 -0.0442 0.0173 70 O1 2pz 0.7458 0.7139 -3.0214 -0.3221 -1.0991 1.3134 -0.1970 -0.2650 -1.7865 0.8457 71 O1 3d0 -0.0002 -0.0005 0.0007 -0.0017 0.0074 0.0130 -0.0069 -0.0021 -0.0077 0.0071 72 O1 3d1+ 0.0006 0.0059 -0.0151 -0.0039 0.0025 -0.0030 -0.0005 -0.0018 0.0000 -0.0013 73 O1 3d2+ 0.0024 -0.0007 0.0010 -0.0023 -0.0076 0.0006 -0.0022 0.0062 -0.0040 -0.0162 74 O23 1s 0.0751 0.0063 0.0627 -0.0139 -0.1121 -0.0935 0.0526 -0.0533 -0.0451 0.0368 75 O23 1s -0.3023 0.0415 -0.1671 -0.0600 0.7617 0.9485 -0.5220 0.2037 0.2705 -0.2771 76 O23 2px 0.0749 0.0094 0.0184 -0.0050 0.1113 0.0148 -0.0379 -0.0056 -0.1941 0.0680 77 O23 2px 0.2038 0.0592 0.1226 -0.0766 0.2148 0.0920 -0.0348 -0.0696 -0.4786 0.2103 78 O23 2px -1.5805 -0.8697 -0.3199 0.6609 -1.4930 -0.8598 0.5521 -0.4965 -1.4582 1.4761 79 O23 2py -0.0351 0.0222 -0.0296 0.0145 0.0766 0.0063 0.0152 0.0712 0.1720 0.1990 80 O23 2py 0.0366 0.1453 0.0831 0.0522 0.1259 -0.0339 0.0770 0.0424 0.5030 0.6763 81 O23 2py 0.8878 0.5482 0.5849 -0.6623 -0.7642 -1.4631 1.4138 -0.3175 0.9412 1.3183 82 O23 2pz 0.0530 -0.0009 -0.1280 0.0839 0.0562 0.0116 0.1433 0.0783 0.0051 -0.0315 83 O23 2pz 0.1449 0.0993 -0.1556 0.2369 0.0742 0.0434 0.3103 0.1991 -0.0129 -0.0837 84 O23 2pz -1.5737 -2.6413 -1.1762 -1.8001 -0.4188 0.1375 -1.7290 -0.1323 -1.3613 0.6171 85 O23 3d2- 0.0081 -0.0017 0.0032 -0.0114 -0.0091 0.0042 0.0023 0.0181 0.0136 0.0144 86 O23 3d1- 0.0053 0.0148 0.0086 0.0004 -0.0108 -0.0026 -0.0108 0.0036 -0.0005 -0.0032 87 O23 3d0 -0.0003 0.0014 0.0000 0.0110 0.0110 0.0088 -0.0204 -0.0057 0.0139 -0.0090 88 O23 3d1+ 0.0051 0.0009 0.0038 0.0079 -0.0079 0.0105 0.0048 0.0022 -0.0056 0.0018 89 O23 3d2+ 0.0003 0.0075 0.0019 -0.0100 0.0109 0.0074 0.0074 -0.0042 0.0170 -0.0096 90 N12 1s -0.0022 -0.0154 -0.0564 -0.0184 0.0269 -0.0558 -0.0156 -0.0245 -0.0180 0.0056 91 N12 2px 0.1395 -0.1801 0.1232 0.0475 0.0074 -0.0712 -0.0551 0.0295 0.0244 -0.0399 92 N12 2px 0.5653 -0.8362 0.4669 0.1419 -0.0531 -0.1383 -0.2302 0.4857 0.3330 -0.1437 93 N12 2py 0.0938 0.0701 0.0597 -0.0154 -0.0566 0.0709 -0.0422 0.0863 -0.0591 0.0362 94 N12 2py 0.1558 0.0662 0.1423 -0.2358 -0.4546 0.8972 -0.2308 1.0463 -0.4963 0.0444 95 N12 2pz -0.1122 0.0561 0.0174 0.0381 -0.1321 0.0517 -0.0156 -0.1604 0.0127 0.0870 96 N12 2pz -0.2691 0.1977 0.2884 0.0568 -0.7816 0.8046 -0.1899 -1.6374 0.6181 0.3573 97 N3 1s -0.0067 -0.0210 -0.0272 -0.0055 0.0053 0.0370 0.0452 -0.0088 0.0101 0.0005 98 N3 2px 0.1396 -0.0868 -0.0416 -0.0359 0.0719 -0.0458 0.0218 -0.0557 0.0143 -0.0082 99 N3 2px 0.4290 -0.3760 -0.0066 -0.1819 0.4788 -0.0193 0.5054 -0.6492 0.3305 -0.1594 100 N3 2pz 0.0803 0.0071 0.0720 -0.0424 0.0004 -0.0156 -0.0550 -0.0955 0.0023 -0.0578 101 N3 2pz 0.2879 0.0535 0.2992 -0.1219 -0.1080 -0.2557 -0.6461 -0.7053 -0.0054 -0.1187 102 N45 1s 0.0070 0.0088 0.0303 0.0620 0.0002 -0.0031 0.0418 -0.0141 -0.0073 0.0136 103 N45 2px 0.1110 0.0453 -0.1362 0.0323 -0.0523 -0.0152 -0.0480 0.0343 0.1071 -0.0544 104 N45 2px 0.4874 0.3807 -0.5997 0.2396 -0.2061 -0.2909 -0.3612 0.3997 1.3064 -0.4278 105 N45 2py 0.0300 -0.0986 -0.0262 -0.1318 0.0184 0.0480 -0.0395 0.0384 0.0111 0.0212 106 N45 2py -0.1218 -0.4323 -0.0704 -0.8985 0.2646 0.4272 -0.2827 0.3889 -0.4660 0.0624 107 N45 2pz 0.0358 -0.0157 -0.0499 -0.0060 -0.0298 0.0459 -0.0272 0.0318 -0.0352 -0.0391 108 N45 2pz 0.2320 -0.7895 -0.6047 -0.2458 -0.7680 0.2483 -0.1766 0.1033 -0.0957 -0.0965 109 N6 1s -0.0236 0.0363 0.0235 -0.0309 0.0071 -0.0209 -0.0042 -0.0042 0.0024 -0.0126 110 N6 2px 0.0169 0.0742 0.0308 0.0045 0.0181 -0.0043 0.0272 -0.0130 -0.0435 0.0251 111 N6 2px 0.0162 0.5254 0.1353 -0.3333 0.0703 0.0007 0.1529 -0.2806 -0.4464 0.0391 112 N6 2pz -0.1059 -0.0452 -0.0060 -0.0226 -0.0310 -0.0258 -0.0420 0.0347 0.0420 0.0622 113 N6 2pz -0.4513 -0.2177 -0.0990 -0.5933 -0.3230 -0.2756 -0.3431 0.1966 0.6811 0.1303 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2614 0.2816 0.3123 0.3432 0.3645 0.3846 0.6458 0.7174 0.7863 0.8001 1 FE1 1s -0.0043 0.0021 0.0194 -0.0149 0.0904 0.0313 0.0308 -0.0030 0.0042 -0.0051 2 FE1 1s -0.0027 -0.0011 0.0397 -0.0267 0.1645 0.0552 0.0907 -0.0066 -0.0033 0.0028 3 FE1 1s -0.0406 0.0296 0.0659 -0.0667 0.3962 0.1448 -0.0012 -0.0100 0.0730 -0.0737 4 FE1 1s 0.5447 -0.3948 -0.1165 0.3977 -2.5425 -1.7457 0.3506 0.0614 -0.8460 -0.4883 5 FE1 1s -2.6649 3.1342 1.0742 2.0520 -3.2048 12.7187 1.8145 -0.3215 3.0970 3.2485 6 FE1 1s -0.0910 0.1906 -0.2935 0.1993 -0.2873 0.7778 -0.0725 -0.0386 0.0666 0.0327 7 FE1 2px 0.0013 -0.0018 -0.0001 -0.0177 -0.0032 0.0044 0.0021 0.0042 -0.0143 0.0037 8 FE1 2px 0.0095 -0.0129 -0.0005 -0.1293 -0.0237 0.0320 0.0160 0.0314 -0.1072 0.0278 9 FE1 2px 0.0345 -0.0049 0.0004 -0.1345 -0.0264 0.0242 -0.0081 -0.0176 0.0675 -0.0200 10 FE1 2px -0.9642 -0.6562 -0.0440 2.1885 0.4509 -0.3957 0.0749 0.3682 -0.2799 0.0827 11 FE1 2px 0.0458 0.4826 -0.0480 1.0549 0.2180 -0.5674 -0.1075 -0.3477 0.4104 -0.1083 12 FE1 2pz -0.0018 0.0015 -0.0031 0.0033 -0.0168 0.0065 0.0127 -0.0005 -0.0073 -0.0044 13 FE1 2pz -0.0134 0.0112 -0.0227 0.0240 -0.1227 0.0481 0.0945 -0.0041 -0.0545 -0.0332 14 FE1 2pz -0.0120 0.0106 -0.0408 0.0369 -0.1720 0.0013 -0.0660 0.0074 0.0244 0.0836 15 FE1 2pz 0.0317 -0.0823 1.4860 -0.7292 3.2943 0.1556 0.4619 -0.0951 0.4020 -0.1470 16 FE1 2pz 0.5057 -0.7181 0.0730 -0.5849 0.8129 -3.0374 -0.4940 0.1148 -0.5459 -0.7868 17 FE1 3d0 -0.0086 0.0206 -0.0611 0.0274 -0.0527 0.0623 -0.1488 0.0166 0.0554 0.3378 18 FE1 3d0 -0.0021 0.0185 -0.0830 0.0036 0.0245 0.0257 0.2044 -0.0223 -0.0747 -0.5025 19 FE1 3d0 0.5031 -0.8508 -0.7293 -0.1568 -1.2179 -2.8674 -1.2412 0.2499 -1.0109 0.1286 20 FE1 3d1+ 0.0826 0.0152 0.0047 0.0148 -0.0006 0.0034 -0.0111 -0.0267 0.1628 -0.0723 21 FE1 3d1+ 0.0835 0.0003 0.0011 0.0548 0.0153 -0.0189 0.0554 0.0948 -0.4990 0.1726 22 FE1 3d1+ -1.6700 0.7651 -0.1290 -2.3286 -0.3436 -0.0857 -0.1311 -0.5171 0.7849 -0.2110 23 FE1 3d2+ 0.0723 -0.0693 -0.0035 -0.0046 -0.0103 0.0003 0.0014 0.0556 -0.0234 -0.0083 24 FE1 3d2+ 0.1036 -0.0778 0.0063 -0.0050 -0.0076 0.0385 -0.0252 -0.1154 0.1772 -0.0095 25 FE1 3d2+ -2.2823 1.8762 -0.0328 0.5154 0.2949 -0.5773 0.0384 -0.2913 -0.1593 -0.0479 26 FE1 4f0 0.0004 -0.0006 -0.0028 -0.0007 0.0019 -0.0014 -0.0037 0.0005 0.0004 0.0047 27 FE1 4f1+ -0.0002 0.0003 -0.0004 -0.0032 -0.0006 -0.0006 -0.0005 0.0006 0.0019 -0.0012 28 FE1 4f2+ -0.0003 0.0013 0.0002 0.0036 0.0010 -0.0006 0.0003 0.0007 -0.0008 0.0000 29 FE1 4f3+ 0.0010 -0.0006 0.0006 -0.0005 0.0031 -0.0003 0.0005 -0.0001 -0.0002 -0.0011 30 FE2 1s 0.0059 0.0012 -0.0976 0.0010 -0.0022 -0.0205 0.0122 0.0015 -0.0049 0.0017 31 FE2 1s 0.0110 0.0042 -0.2053 0.0000 -0.0030 -0.0570 0.0769 0.0028 0.0116 0.0423 32 FE2 1s 0.0266 -0.0041 -0.3435 0.0129 -0.0158 -0.0164 -0.1819 0.0081 -0.1193 -0.1606 33 FE2 1s -0.1657 0.2233 2.6990 0.0860 -0.1477 0.7006 1.8236 -0.1776 0.8920 0.3947 34 FE2 1s 2.4107 -3.0818 -0.9518 -2.1344 3.0744 -12.5656 -2.2129 0.3676 -3.1708 -3.2326 35 FE2 1s 0.1126 -0.1842 0.0710 -0.2046 0.5224 -0.7512 -0.1332 0.0383 -0.0469 -0.0415 36 FE2 2px -0.0091 -0.0114 -0.0002 0.0129 0.0031 -0.0015 0.0000 -0.0188 -0.0047 0.0009 37 FE2 2px -0.0681 -0.0853 -0.0018 0.0966 0.0230 -0.0112 -0.0001 -0.1424 -0.0357 0.0069 38 FE2 2px -0.0462 -0.0408 0.0001 0.0667 0.0127 -0.0061 0.0017 0.0953 0.0227 -0.0061 39 FE2 2px 0.7442 0.3034 -0.0026 -1.9680 -0.4447 0.3981 -0.0627 -0.4142 0.2219 -0.0327 40 FE2 2px 0.7385 0.8368 0.0214 -0.7032 -0.1293 -0.0419 0.0372 0.6597 -0.0957 0.0609 41 FE2 2pz -0.0003 0.0022 -0.0119 0.0029 -0.0018 0.0149 -0.0242 0.0010 -0.0072 -0.0023 42 FE2 2pz -0.0024 0.0164 -0.0882 0.0213 -0.0137 0.1115 -0.1828 0.0075 -0.0549 -0.0172 43 FE2 2pz 0.0062 0.0072 -0.1438 0.0139 -0.0305 0.0089 0.0939 -0.0049 0.0153 -0.0274 44 FE2 2pz -0.1131 -0.0652 3.1822 -0.4698 1.4168 -0.4901 0.4685 -0.0772 0.3671 -0.1045 45 FE2 2pz 0.5752 -0.7426 -0.1138 -0.5676 1.1015 -2.9882 -0.0306 0.0649 -0.2810 -0.1519 46 FE2 3d0 0.0164 -0.0187 0.0694 -0.0242 0.1063 -0.1098 -0.1340 0.0251 0.0891 0.3851 47 FE2 3d0 0.0153 -0.0050 -0.0680 0.0040 0.0055 0.0701 0.2543 -0.0522 -0.1999 -0.8362 48 FE2 3d0 -0.8310 0.7616 1.9419 0.0875 -0.0148 3.0214 0.4308 -0.0991 1.2960 1.8513 49 FE2 3d1+ 0.0176 -0.0481 0.0062 -0.0139 -0.0061 0.0404 -0.0040 -0.1920 -0.1109 0.1022 50 FE2 3d1+ -0.0162 -0.0293 0.0027 0.0417 0.0079 0.0123 0.0143 0.6443 0.3034 -0.2243 51 FE2 3d1+ -0.5204 1.5766 -0.1946 -1.8265 -0.2215 -0.7266 -0.0855 -1.0605 -0.1753 0.1793 52 FE2 3d2+ -0.0433 -0.0190 -0.0163 -0.0118 0.0029 -0.0721 -0.0094 -0.0454 0.1160 -0.1413 53 FE2 3d2+ -0.0471 0.0021 0.0024 0.0079 -0.0042 0.0679 0.0242 0.2450 -0.2154 0.2970 54 FE2 3d2+ 1.8065 0.4186 0.2731 -0.0510 -0.1128 0.8735 0.0279 -0.0653 0.0185 -0.2612 55 FE2 4f0 0.0004 0.0000 0.0001 0.0003 -0.0043 -0.0026 0.0010 -0.0002 -0.0024 -0.0047 56 FE2 4f1+ 0.0002 -0.0017 0.0001 0.0026 0.0004 -0.0009 0.0000 0.0019 0.0011 -0.0007 57 FE2 4f2+ -0.0022 -0.0028 -0.0002 0.0020 0.0003 0.0001 0.0000 0.0013 -0.0004 0.0004 58 FE2 4f3+ -0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0003 -0.0003 0.0001 -0.0001 59 H1 1s 0.0471 0.0257 -0.0365 -0.0111 0.0100 -0.0128 0.0838 0.0714 0.1128 -0.1282 60 H1 1s 0.6797 0.7923 -1.0226 0.0106 1.0371 0.0919 -0.3425 -0.0860 -0.1268 0.2501 61 H23 1s -0.0527 -0.0299 -0.0647 -0.0074 0.0285 0.0756 0.1844 -0.0962 -0.1545 -0.1012 62 H23 1s -0.6014 -0.7310 -2.1039 -0.4276 1.9669 0.8020 -0.7086 0.1485 0.2075 0.1767 63 O1 1s 0.0337 0.0613 0.0110 0.0357 -0.0210 -0.0281 -0.0190 0.0157 0.0103 0.0062 64 O1 1s -0.4299 -0.9636 0.0634 -0.3577 -0.0988 0.1786 -0.0264 0.1375 0.1719 -0.1611 65 O1 2px -0.0443 -0.0610 0.1533 0.0126 -0.1807 -0.0541 0.0754 0.0486 0.0516 -0.0562 66 O1 2px -0.1201 -0.0969 0.4808 0.1138 -0.4998 -0.1050 0.0120 0.0871 0.0901 0.0706 67 O1 2px -1.0027 -2.0327 0.9903 -0.4138 -1.1492 0.2200 0.2531 0.0436 0.0484 0.1093 68 O1 2pz 0.0836 0.0277 0.1102 -0.1633 0.0612 0.0308 0.0049 0.0547 -0.0271 0.0262 69 O1 2pz 0.2299 0.0801 0.2468 -0.5284 0.1308 0.0105 0.0580 0.0413 0.0612 0.0141 70 O1 2pz 2.4546 -1.3890 -0.8544 -0.7357 -0.1773 -2.4526 -0.7728 0.6468 -1.3815 -1.0540 71 O1 3d0 -0.0036 0.0072 0.0019 0.0031 0.0050 0.0044 -0.0240 -0.0011 -0.0004 0.0480 72 O1 3d1+ -0.0004 0.0020 0.0102 -0.0096 0.0131 -0.0025 0.0083 0.0224 -0.0038 0.0064 73 O1 3d2+ -0.0010 -0.0051 0.0031 -0.0048 -0.0091 -0.0001 0.0233 0.0160 0.0249 -0.0426 74 O23 1s -0.0368 -0.0635 0.0106 -0.0207 -0.0601 -0.0253 -0.0379 -0.0088 -0.0121 0.0226 75 O23 1s 0.4591 0.9542 0.2261 0.3490 0.0613 -0.1871 0.0037 -0.1419 -0.2574 -0.1870 76 O23 2px -0.1011 -0.0325 -0.1577 -0.0543 0.1755 0.0997 -0.0649 -0.0943 -0.1719 0.1211 77 O23 2px -0.2109 0.0366 -0.4735 -0.0916 0.5096 0.2045 -0.0261 0.1534 0.2676 -0.2025 78 O23 2px -1.2201 -0.7393 -0.8984 -0.5042 0.9219 1.2092 -0.2101 -0.2739 -0.2349 -0.2447 79 O23 2py 0.0333 -0.0358 -0.2801 -0.0311 0.3042 0.0795 -0.1618 0.1246 0.1849 -0.0426 80 O23 2py 0.0952 -0.0936 -0.8538 -0.0479 0.8835 0.2110 -0.0259 -0.0048 -0.0935 -0.1013 81 O23 2py -0.3894 -1.8119 -1.9682 -0.5772 1.6255 0.4902 -0.4560 0.2016 0.1779 -0.1307 82 O23 2pz -0.0871 -0.0516 0.2227 0.1090 0.2164 -0.0067 0.0067 -0.0513 0.0397 -0.0017 83 O23 2pz -0.2366 -0.1555 0.5082 0.3599 0.5369 -0.1345 0.1145 -0.0452 0.1207 0.0298 84 O23 2pz -0.2613 -1.1517 -2.2950 -0.2960 0.4151 -7.7217 -1.6994 -0.2803 -2.2574 -2.1734 85 O23 3d2- 0.0070 0.0114 0.0056 0.0099 -0.0112 -0.0060 0.0423 -0.0090 -0.0156 -0.0587 86 O23 3d1- -0.0092 0.0114 -0.0174 -0.0074 -0.0280 0.0078 -0.0085 0.0377 -0.0282 -0.0025 87 O23 3d0 0.0065 -0.0071 -0.0005 -0.0028 0.0077 -0.0091 -0.0500 0.0092 0.0233 0.0643 88 O23 3d1+ 0.0135 -0.0080 -0.0071 0.0150 -0.0148 0.0174 -0.0076 -0.0154 -0.0072 0.0100 89 O23 3d2+ 0.0125 0.0124 -0.0055 0.0069 0.0092 -0.0169 -0.0274 0.0305 0.0582 -0.0070 90 N12 1s 0.0107 0.0214 -0.0052 0.0492 -0.0096 -0.0169 0.0530 0.0204 -0.0981 0.0127 91 N12 2px 0.0871 -0.0564 -0.0203 0.0562 -0.0516 -0.0728 -0.2112 0.0005 0.1274 0.0182 92 N12 2px 1.2268 -1.1124 0.1075 -0.0901 0.1602 -0.2402 0.1676 0.3068 -0.7494 0.1015 93 N12 2py -0.0482 0.0483 -0.0409 0.0422 -0.1073 -0.1461 -0.4294 -0.1099 0.5491 -0.0662 94 N12 2py -1.0834 0.2583 0.1086 -0.3212 0.4040 -0.9599 0.1760 0.1053 -0.8013 -0.0095 95 N12 2pz 0.0705 0.0277 -0.0270 0.0870 -0.0618 -0.0389 -0.2177 -0.1020 0.3481 -0.0822 96 N12 2pz 0.3850 -0.2008 0.0347 0.4172 0.4387 0.7176 0.7745 0.1589 -0.5735 -0.0356 97 N3 1s -0.0060 -0.0256 -0.0060 -0.0443 -0.0230 0.0047 0.0068 -0.0240 0.0626 -0.0175 98 N3 2px -0.0281 0.0349 0.0218 0.0171 0.0552 0.0683 0.1283 -0.0786 0.1657 -0.0692 99 N3 2px -0.6760 0.2082 -0.1101 0.0607 -0.1158 0.3869 0.1177 0.1320 -0.2694 0.1680 100 N3 2pz -0.0566 -0.0219 -0.0395 -0.0730 -0.0551 -0.0830 -0.0980 0.1615 -0.3390 0.0862 101 N3 2pz -0.3447 0.5241 0.0043 -0.2790 0.2173 0.2324 0.3232 -0.3747 0.6533 -0.2604 102 N45 1s 0.0142 0.0434 0.0216 -0.0302 -0.0030 -0.0204 0.0768 -0.0884 0.0199 0.0403 103 N45 2px -0.0366 0.0273 0.0866 -0.0434 -0.0090 0.1299 -0.3153 0.0176 -0.1226 -0.0925 104 N45 2px -0.8338 -0.0389 -0.2415 -0.1624 -0.2041 0.1737 0.3638 -0.7287 0.1987 0.5127 105 N45 2py 0.0211 0.0533 0.1708 0.0223 0.0056 0.2645 -0.5385 0.4898 -0.1046 -0.2556 106 N45 2py 0.4943 -0.0931 -0.0928 0.2740 -0.3699 1.3521 0.6868 -0.5377 0.5209 0.6742 107 N45 2pz -0.0012 -0.0819 -0.1022 0.0086 -0.0161 -0.0221 0.2966 -0.3185 0.1234 0.1899 108 N45 2pz 0.0425 0.0350 0.5834 0.3288 -0.0635 1.0061 -0.6773 0.6718 -0.0421 -0.0396 109 N6 1s -0.0187 -0.0403 0.0115 0.0273 0.0034 0.0028 0.0419 0.0825 0.0335 0.0167 110 N6 2px 0.0490 0.0169 -0.0883 -0.0257 -0.0133 -0.0803 0.3368 0.4039 0.2138 0.1122 111 N6 2px 0.3407 -0.4829 0.1432 -0.0561 0.1532 -0.3427 -0.4190 -0.7402 -0.3919 -0.4251 112 N6 2pz -0.0092 0.0879 -0.0506 -0.0333 -0.0094 -0.0311 0.1565 0.2978 0.0845 0.0993 113 N6 2pz -0.4165 0.2673 0.2103 -0.3438 -0.0893 0.2225 -0.3979 -0.6617 -0.1362 0.0236 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8299 0.8903 0.9912 1.0946 1.1531 1.1740 1.2116 1.2145 1.2458 1.2722 1 FE1 1s 0.0001 0.0012 -0.0020 -0.0020 0.0158 -0.0015 -0.0136 -0.0396 0.0013 -0.0245 2 FE1 1s -0.0556 -0.0301 -0.0116 -0.0062 0.0390 -0.0014 -0.0315 -0.0988 0.0000 -0.0582 3 FE1 1s 0.2485 0.1512 0.0249 0.0001 0.0494 -0.0091 -0.0459 -0.0999 0.0184 -0.0765 4 FE1 1s -1.4296 -1.2050 -0.1537 0.0300 -1.0057 -0.1803 0.4042 0.8531 -0.0329 0.1745 5 FE1 1s 3.1820 4.0121 0.4668 0.0159 -0.6836 0.0471 0.2752 1.9770 0.1875 1.8813 6 FE1 1s -0.1060 -0.0456 0.0072 -0.0183 0.1628 -0.1167 -0.0398 -0.1653 -0.0384 0.1762 7 FE1 2px -0.0022 0.0121 0.0010 0.0031 0.0017 -0.0009 0.0053 -0.0021 -0.0003 0.0044 8 FE1 2px -0.0166 0.0909 0.0073 0.0236 0.0130 -0.0065 0.0401 -0.0161 -0.0019 0.0337 9 FE1 2px -0.0042 -0.0430 -0.0011 -0.0107 -0.0031 -0.0082 -0.0246 0.0139 0.0052 -0.0281 10 FE1 2px 0.1536 -0.1155 -0.2042 0.1225 -0.1081 0.2483 -0.1836 -0.0582 0.1608 -0.0096 11 FE1 2px 0.1091 -0.4325 0.1327 -0.0157 0.0684 -0.2186 0.2054 0.0833 -0.2641 0.0105 12 FE1 2pz -0.0159 -0.0113 -0.0021 0.0000 -0.0015 0.0037 0.0024 0.0037 -0.0020 0.0012 13 FE1 2pz -0.1190 -0.0850 -0.0159 -0.0002 -0.0107 0.0279 0.0181 0.0282 -0.0152 0.0087 14 FE1 2pz 0.0006 0.0251 0.0061 0.0019 -0.0129 -0.0092 0.0123 0.0498 0.0063 0.0397 15 FE1 2pz 0.7559 0.4518 0.0653 -0.0456 0.7997 -0.0836 -0.4961 -1.3813 0.0637 -0.7238 16 FE1 2pz 0.1158 -0.2874 -0.0416 0.0282 0.0114 0.1818 -0.0816 -0.2733 -0.0558 -0.3861 17 FE1 3d0 -0.1845 -0.0146 -0.0033 -0.0070 0.0129 -0.0703 -0.1185 -0.3479 0.0030 -0.1768 18 FE1 3d0 0.2986 0.0342 0.0074 0.0188 -0.1274 0.1347 0.2943 0.8612 -0.0080 0.4496 19 FE1 3d0 -1.5011 -1.0377 -0.1683 0.0275 0.0679 0.3398 -0.0967 -0.4400 -0.1741 -0.4025 20 FE1 3d1+ -0.0560 0.0322 -0.3060 -0.0590 -0.1188 0.2856 -0.0654 -0.0477 -0.1238 -0.0057 21 FE1 3d1+ 0.0885 0.0435 0.6303 0.0925 0.2625 -0.6300 0.1041 0.1118 0.2858 -0.0262 22 FE1 3d1+ -0.1095 -0.3872 -0.7788 -0.2616 0.0216 -0.0458 0.2356 0.0264 0.0308 -0.2535 23 FE1 3d2+ -0.0356 0.1203 -0.4134 -0.2254 0.1012 -0.2371 0.0434 0.0588 0.1276 -0.0599 24 FE1 3d2+ 0.0868 -0.3104 0.8685 0.5106 -0.2230 0.5224 -0.0757 -0.1275 -0.3250 0.1839 25 FE1 3d2+ -0.2124 0.2353 -1.1561 -0.6405 0.1309 -0.3067 0.1187 0.0671 0.5158 -0.5057 26 FE1 4f0 -0.0033 -0.0016 -0.0003 0.0002 -0.0025 0.0005 0.0025 0.0064 -0.0002 0.0026 27 FE1 4f1+ -0.0011 0.0008 -0.0006 0.0012 0.0006 -0.0012 0.0002 -0.0001 -0.0006 -0.0005 28 FE1 4f2+ -0.0003 0.0014 -0.0018 0.0009 -0.0008 0.0023 0.0014 -0.0013 -0.0010 0.0011 29 FE1 4f3+ 0.0001 -0.0005 0.0002 0.0000 0.0003 -0.0012 -0.0007 -0.0030 0.0004 -0.0030 30 FE2 1s -0.0148 -0.0145 -0.0033 0.0012 -0.0106 0.0096 0.0205 0.0541 -0.0014 0.0230 31 FE2 1s -0.0301 -0.0259 -0.0083 0.0035 -0.0279 0.0286 0.0599 0.1599 0.0026 0.0510 32 FE2 1s -0.0735 -0.0863 -0.0086 0.0013 -0.0160 0.0122 0.0207 0.0460 -0.0334 0.1026 33 FE2 1s 1.0021 0.7611 0.1263 -0.0239 -0.4002 -0.6016 -0.2630 -0.7119 0.2289 -0.6308 34 FE2 1s -3.0282 -3.7993 -0.4719 0.0031 0.2353 -0.1597 -0.3601 -2.2025 -0.3125 -1.7248 35 FE2 1s 0.1157 0.0303 -0.0011 0.0126 0.0473 0.1783 0.0549 0.2259 0.0799 -0.2174 36 FE2 2px -0.0018 0.0072 -0.0060 0.0048 0.0004 0.0011 0.0071 -0.0017 -0.0047 0.0036 37 FE2 2px -0.0135 0.0548 -0.0460 0.0370 0.0027 0.0088 0.0549 -0.0133 -0.0359 0.0280 38 FE2 2px 0.0103 -0.0411 0.0253 -0.0571 -0.0072 0.0020 -0.0490 0.0070 0.0417 -0.0180 39 FE2 2px -0.0950 0.0600 0.0968 0.5667 -0.0075 0.0596 -0.0352 -0.0249 0.1308 -0.0079 40 FE2 2px 0.1764 -0.2238 0.1548 -0.2953 0.0062 -0.0519 -0.1707 0.1290 -0.4840 -0.1124 41 FE2 2pz -0.0102 -0.0057 -0.0006 0.0001 -0.0032 -0.0004 0.0006 0.0013 0.0002 -0.0012 42 FE2 2pz -0.0775 -0.0436 -0.0049 0.0011 -0.0249 -0.0033 0.0044 0.0097 0.0018 -0.0094 43 FE2 2pz 0.0454 0.0150 0.0023 0.0010 -0.0080 0.0110 0.0259 0.0721 -0.0085 0.0633 44 FE2 2pz 0.6619 0.4030 0.0580 -0.0324 0.1120 -0.4768 -0.5059 -1.4652 0.1283 -0.9141 45 FE2 2pz -0.3632 -0.5098 -0.0587 0.0032 0.0744 0.0907 0.0142 -0.0703 0.1705 -0.7612 46 FE2 3d0 -0.1178 0.0046 -0.0063 0.0074 -0.1464 0.0064 0.0794 0.2179 -0.0153 0.1377 47 FE2 3d0 0.2577 -0.0367 0.0096 -0.0216 0.3385 -0.0645 -0.2388 -0.6809 0.0394 -0.4246 48 FE2 3d0 0.9349 1.3841 0.1583 -0.0081 0.0996 -0.0318 -0.1039 0.0087 -0.0855 0.7993 49 FE2 3d1+ 0.1636 -0.1863 0.0513 -0.3938 -0.0658 0.1188 -0.0201 -0.0370 0.0917 -0.0347 50 FE2 3d1+ -0.3402 0.3830 -0.0924 0.9760 0.1567 -0.2840 0.0412 0.1051 -0.2669 0.0896 51 FE2 3d1+ 0.3507 -0.6979 -0.3171 -0.2609 -0.0283 0.0463 0.5454 -0.1758 0.2903 -0.2894 52 FE2 3d2+ -0.2681 0.2797 0.2293 -0.2373 -0.0182 0.0306 -0.0924 0.0105 0.0535 0.0085 53 FE2 3d2+ 0.6311 -0.7212 -0.5332 0.5798 0.0496 -0.0824 0.2360 -0.0173 -0.1880 -0.0305 54 FE2 3d2+ -0.7807 1.4256 0.5051 -0.1419 -0.0298 0.0720 -0.8274 0.1621 0.0226 0.0804 55 FE2 4f0 -0.0003 -0.0018 -0.0004 0.0006 -0.0023 0.0011 0.0034 0.0081 -0.0002 0.0039 56 FE2 4f1+ -0.0002 -0.0008 -0.0016 -0.0037 -0.0012 0.0022 0.0001 -0.0008 -0.0014 -0.0026 57 FE2 4f2+ 0.0008 -0.0019 0.0016 -0.0038 0.0002 -0.0013 -0.0031 0.0013 0.0004 -0.0007 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0005 0.0019 0.0043 0.0004 0.0027 59 H1 1s 0.0206 -0.1072 -0.0865 0.2950 -0.7883 0.0118 -0.3158 -0.1688 0.7224 -0.2139 60 H1 1s 0.1342 -0.0836 0.3371 -0.8582 1.4745 -0.1924 0.6540 0.3660 -1.5455 0.5082 61 H23 1s 0.0683 0.1562 0.0741 -0.2610 -1.1221 -0.9028 0.3344 0.0235 -0.6839 0.0225 62 H23 1s -0.1611 0.1504 -0.3161 0.8058 1.9438 1.9181 -0.7092 -0.1551 1.3525 0.0855 63 O1 1s -0.0057 -0.0151 -0.0299 0.1290 -0.0280 0.0578 -0.0158 -0.0262 0.0162 -0.0007 64 O1 1s 0.0820 -0.1107 0.0120 0.0272 -0.2184 -0.0254 -0.0611 -0.0647 0.2591 0.0233 65 O1 2px -0.0360 0.0032 -0.0560 0.0160 0.2297 0.0720 0.0263 0.0717 -0.2949 0.0429 66 O1 2px -0.0336 -0.0069 -0.0928 0.4091 -0.2220 0.0990 0.0141 -0.1101 0.1201 -0.0124 67 O1 2px -0.1151 0.0724 -0.2429 0.8170 -0.9038 0.3402 -0.3894 -0.3725 1.0504 -0.1745 68 O1 2pz 0.0203 -0.0015 -0.0868 0.0678 0.0237 -0.0793 0.0942 0.1132 0.0212 0.2107 69 O1 2pz 0.1228 0.1239 0.0172 0.2005 0.1476 -0.2043 -0.0826 -0.1838 -0.0015 -0.4568 70 O1 2pz -1.5994 -0.8737 0.4613 0.1177 -0.0256 0.2028 -0.3987 -0.4999 -0.2142 0.1820 71 O1 3d0 0.0049 -0.0188 0.0202 0.0058 0.0387 0.0003 0.0196 0.0032 -0.0765 0.0226 72 O1 3d1+ 0.0186 0.0150 -0.0117 0.0475 0.0388 -0.0751 0.0091 -0.0203 0.0165 -0.0258 73 O1 3d2+ 0.0052 -0.0137 -0.0235 0.0578 -0.1114 0.0116 -0.0549 -0.0168 0.0896 -0.0284 74 O23 1s -0.0167 -0.0046 0.0296 -0.1284 0.0187 -0.0832 0.0151 0.0191 -0.0083 -0.0234 75 O23 1s 0.1460 0.1758 -0.0035 -0.0139 -0.3428 -0.2374 0.0554 -0.0090 -0.2860 -0.0220 76 O23 2px 0.1063 -0.0373 0.1396 0.0985 -0.1753 -0.1950 -0.0297 0.0254 -0.0513 -0.0442 77 O23 2px -0.0489 -0.0002 -0.2001 0.0384 0.1033 0.2351 -0.0144 -0.0104 -0.0778 0.1020 78 O23 2px -0.6241 1.4270 -0.6256 0.2159 0.4956 0.7491 -0.4963 -0.1165 1.1613 -0.3029 79 O23 2py -0.0922 0.0896 -0.1440 -0.0257 -0.3566 -0.1990 0.0255 -0.0312 -0.2478 -0.0861 80 O23 2py 0.1602 0.0002 0.0105 0.4424 0.2117 0.3457 0.0592 -0.0254 0.0585 0.2027 81 O23 2py 0.4517 -0.7536 0.0981 0.7736 0.9170 0.9711 -0.1347 -0.0531 0.5739 0.1362 82 O23 2pz -0.0326 0.0065 0.0822 -0.0673 -0.0847 0.1258 0.0110 0.2166 -0.0960 0.2443 83 O23 2pz 0.3002 0.1806 0.0258 -0.2019 0.0409 0.1470 -0.1995 -0.5731 0.1815 -0.5472 84 O23 2pz -2.7336 -3.7298 -1.0297 -0.1243 0.2178 -0.3039 0.3792 -0.9045 -0.2644 -1.0257 85 O23 3d2- -0.0007 0.0469 -0.0130 -0.0481 -0.1290 -0.1174 0.0479 0.0140 -0.0843 0.0074 86 O23 3d1- -0.0359 0.0028 0.0277 0.0561 0.0097 -0.0423 0.0331 0.0715 0.0032 0.0432 87 O23 3d0 -0.0441 0.0209 -0.0190 -0.0072 0.0553 0.0430 -0.0300 -0.0216 0.0690 -0.0110 88 O23 3d1+ 0.0103 -0.0279 -0.0820 0.0021 0.0052 -0.0247 0.0303 0.0426 0.0079 0.0169 89 O23 3d2+ -0.0632 0.0430 -0.0681 0.0229 0.0782 0.0608 -0.0428 0.0049 0.0273 -0.0068 90 N12 1s -0.0796 -0.0127 -0.0112 -0.0026 -0.0050 0.0110 -0.0006 0.0011 0.0053 -0.0024 91 N12 2px 0.2964 0.1127 0.1798 0.0687 0.1202 -0.2476 -0.2810 0.0632 0.0654 -0.0962 92 N12 2px -0.4211 -0.1577 0.2087 0.1069 0.0601 0.1114 0.1092 -0.1873 -0.1451 0.0666 93 N12 2py 0.5120 0.1206 -0.0671 -0.0857 0.0733 -0.0922 0.1913 -0.2483 -0.0905 0.0941 94 N12 2py -0.8545 -0.4144 -0.4236 -0.1437 0.1608 0.0159 -0.1418 -0.1205 0.2882 -0.4048 95 N12 2pz 0.2888 0.0538 0.1163 0.0197 -0.0724 -0.0836 0.0140 0.3347 0.1179 -0.0258 96 N12 2pz -0.4935 -0.0953 0.0364 0.0101 -0.0116 -0.1185 -0.0312 -0.1476 0.0354 0.1764 97 N3 1s -0.0333 -0.0689 0.0024 0.0012 0.0069 -0.0194 0.0094 0.0090 -0.0039 0.0042 98 N3 2px -0.1578 -0.2609 -0.0969 -0.0191 -0.1275 0.2071 0.1040 0.0208 -0.2265 0.0875 99 N3 2px 0.3263 0.4445 -0.0963 -0.0825 0.0449 -0.2932 0.0068 0.1611 0.3542 -0.0358 100 N3 2pz 0.2386 0.4183 -0.0641 0.0307 -0.1957 0.4031 -0.0404 -0.0794 -0.1615 0.0419 101 N3 2pz -0.3691 -0.7484 -0.0961 -0.0804 0.1365 -0.4509 0.1778 0.1293 0.0573 -0.0195 102 N45 1s 0.0164 0.0529 -0.0081 0.0170 0.0065 0.0009 0.0015 -0.0062 0.0183 -0.0056 103 N45 2px -0.0238 -0.1730 -0.0074 -0.0489 -0.0065 -0.0391 -0.6749 0.5177 -0.5252 -0.6813 104 N45 2px 0.3549 0.0471 -0.0677 -0.0696 0.0243 0.1090 0.8194 -0.3280 0.5637 0.7462 105 N45 2py -0.1428 -0.1716 0.1755 -0.2263 -0.0874 0.2261 0.7080 0.0585 0.2972 -0.2904 106 N45 2py 0.1170 1.0191 0.1497 0.1270 0.0795 0.0222 -0.7063 0.2387 -0.0899 0.5236 107 N45 2pz 0.0381 0.2614 -0.0027 0.2214 0.0353 0.2179 0.5070 0.4162 0.1458 -0.8767 108 N45 2pz -0.1294 -0.0453 0.0787 -0.1046 0.0514 -0.1892 -0.5161 -0.3705 -0.4191 1.1526 109 N6 1s 0.0254 -0.0109 0.0130 -0.0174 0.0019 0.0003 -0.0077 0.0038 -0.0098 -0.0086 110 N6 2px 0.1316 -0.0311 0.1777 -0.2322 -0.0075 0.0162 0.1232 -0.2005 -0.2179 -0.1940 111 N6 2px -0.3883 0.0278 -0.0144 0.0804 -0.0619 0.0193 -0.1716 -0.0537 0.3323 0.1016 112 N6 2pz 0.1074 -0.0567 0.0190 -0.2153 0.0056 0.0687 -0.3162 0.3378 0.2651 0.1364 113 N6 2pz -0.0998 -0.0011 -0.0937 0.0990 0.0172 -0.0259 0.3202 -0.3642 -0.1021 0.0364 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2774 1.2947 1.3201 1.3252 1.3773 1.4155 1.4456 1.4579 1.6333 2.1045 1 FE1 1s -0.0266 0.0032 0.0033 -0.0048 -0.0068 0.0000 -0.0010 -0.0006 0.0239 0.0327 2 FE1 1s -0.0683 0.0049 -0.0033 0.0045 -0.0257 -0.0039 -0.0324 -0.0035 0.0223 0.1386 3 FE1 1s -0.0609 0.0230 0.0621 -0.0914 0.0224 0.0200 0.1567 0.0088 0.2650 -0.1546 4 FE1 1s 0.0626 -0.0850 -0.3691 0.5084 -0.0634 -0.0632 -0.8850 -0.0381 -1.6077 0.6098 5 FE1 1s 1.9294 -0.3203 -0.1297 0.4299 0.5511 0.2589 4.7977 0.2966 0.0925 3.2224 6 FE1 1s 0.2172 -0.0392 -0.1687 0.2165 0.0598 0.0111 0.1922 0.0104 0.1131 0.3769 7 FE1 2px -0.0010 -0.0003 -0.0064 -0.0029 0.0075 0.0369 -0.0047 -0.0009 0.0001 0.0004 8 FE1 2px -0.0080 -0.0027 -0.0493 -0.0225 0.0575 0.2840 -0.0362 -0.0062 0.0010 0.0028 9 FE1 2px 0.0062 -0.0147 0.0628 0.0286 -0.0314 -0.2443 0.0335 -0.0464 -0.0010 -0.0034 10 FE1 2px 0.1058 0.0740 -0.2677 -0.1054 -0.1002 0.4362 -0.1074 1.1807 0.0148 0.0050 11 FE1 2px -0.1618 0.3981 0.1971 0.0894 -0.2686 0.1058 -0.0196 -0.1885 -0.0103 -0.0040 12 FE1 2pz -0.0010 -0.0004 0.0016 -0.0022 -0.0042 0.0017 0.0169 0.0000 0.0165 0.0096 13 FE1 2pz -0.0078 -0.0030 0.0124 -0.0167 -0.0320 0.0134 0.1303 -0.0002 0.1283 0.0755 14 FE1 2pz 0.0505 -0.0068 -0.0248 0.0358 0.0288 -0.0099 -0.0846 0.0015 -0.1983 -0.0594 15 FE1 2pz -0.6499 0.1458 0.2195 -0.3611 -0.0073 0.0520 0.3117 0.0091 1.0426 -0.9610 16 FE1 2pz -0.4168 0.1150 0.4455 -0.6082 -0.1613 -0.0585 -0.9297 -0.0541 -0.1634 -1.0979 17 FE1 3d0 -0.1780 0.0335 0.0612 -0.0870 -0.0289 -0.0187 -0.2131 -0.0119 0.0913 -0.0274 18 FE1 3d0 0.4485 -0.0876 -0.1488 0.2174 0.0662 0.0445 0.5431 0.0295 -0.1886 0.1644 19 FE1 3d0 -0.5018 0.1263 0.5405 -0.7327 -0.2740 -0.0352 -0.8765 -0.0624 -0.9005 0.2472 20 FE1 3d1+ 0.0262 0.2049 -0.1552 -0.0510 0.2172 0.0653 -0.0229 -0.0053 0.0038 -0.0003 21 FE1 3d1+ -0.0293 -0.5004 0.4382 0.1942 -0.4146 -0.4575 0.0987 -0.1335 -0.0086 0.0008 22 FE1 3d1+ 0.3293 0.6746 0.1149 -0.1088 0.3573 0.0957 -0.0498 -0.7056 -0.0070 -0.0100 23 FE1 3d2+ 0.0774 -0.0389 0.0094 -0.0656 -0.1353 -0.0188 0.0088 -0.0547 -0.0034 -0.0002 24 FE1 3d2+ -0.2270 0.1255 -0.0418 0.1314 0.2697 0.2496 -0.0506 0.2397 0.0080 0.0005 25 FE1 3d2+ 0.7022 0.6402 0.3834 0.1113 -0.1404 -0.3399 0.0064 0.2522 -0.0010 -0.0037 26 FE1 4f0 0.0025 -0.0001 -0.0007 0.0006 0.0000 0.0017 0.0137 0.0003 0.0077 0.0081 27 FE1 4f1+ -0.0004 0.0005 0.0032 0.0036 -0.0025 -0.0127 0.0016 0.0012 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0007 0.0033 0.0028 0.0015 0.0112 -0.0019 0.0101 0.0003 0.0000 29 FE1 4f3+ -0.0029 0.0000 -0.0003 -0.0004 0.0009 0.0012 0.0090 0.0004 0.0064 0.0038 30 FE2 1s 0.0226 -0.0058 -0.0122 0.0167 -0.0021 -0.0006 -0.0033 -0.0013 0.0368 0.1628 31 FE2 1s 0.0511 -0.0152 -0.0399 0.0530 -0.0026 0.0017 0.0117 -0.0023 0.0767 0.6355 32 FE2 1s 0.0963 -0.0146 0.0072 -0.0015 -0.0223 -0.0187 -0.1212 -0.0099 0.2173 -0.4814 33 FE2 1s -0.5734 0.0872 -0.2044 0.2256 0.2519 0.0949 0.6456 0.0762 -1.6325 -0.0800 34 FE2 1s -1.7546 0.3400 0.4265 -0.8074 -0.6200 -0.2681 -4.7415 -0.3069 0.0658 -3.7369 35 FE2 1s -0.2493 0.0351 0.0973 -0.1291 -0.0346 -0.0100 -0.1953 -0.0078 0.0523 -0.2707 36 FE2 2px -0.0044 -0.0052 -0.0067 -0.0058 0.0046 0.0472 -0.0061 -0.0034 0.0007 -0.0010 37 FE2 2px -0.0337 -0.0404 -0.0523 -0.0449 0.0356 0.3692 -0.0474 -0.0269 0.0058 -0.0081 38 FE2 2px 0.0272 0.0484 0.0655 0.0572 -0.0361 -0.3621 0.0453 0.0811 -0.0054 0.0099 39 FE2 2px 0.0943 -0.1602 -0.1867 -0.1645 0.1074 0.5287 -0.0112 -1.2411 -0.0131 -0.0065 40 FE2 2px -0.0948 -0.1084 0.0750 0.0934 0.1323 0.1821 -0.0416 0.1260 0.0097 -0.0073 41 FE2 2pz -0.0014 0.0002 0.0001 -0.0004 0.0012 0.0023 0.0198 0.0012 -0.0279 -0.1249 42 FE2 2pz -0.0108 0.0018 0.0009 -0.0032 0.0095 0.0181 0.1554 0.0095 -0.2205 -1.0035 43 FE2 2pz 0.0619 -0.0115 -0.0131 0.0217 -0.0094 -0.0158 -0.1224 -0.0091 0.3092 1.2637 44 FE2 2pz -0.7996 0.1679 0.0876 -0.2054 0.1238 0.0648 0.2407 0.0373 -1.1746 -1.6430 45 FE2 2pz -0.8044 0.1042 -0.0065 -0.0484 -0.0759 -0.0427 -0.9660 -0.0490 0.0649 -0.9736 46 FE2 3d0 0.1337 -0.0225 -0.0212 0.0342 0.0072 0.0140 0.1707 0.0062 0.0548 0.0089 47 FE2 3d0 -0.4118 0.0728 0.0686 -0.1103 -0.0218 -0.0387 -0.5111 -0.0188 -0.1164 -0.0649 48 FE2 3d0 0.8904 -0.1104 0.0474 0.0160 0.1264 -0.0004 0.8923 0.0481 -1.0160 -0.1880 49 FE2 3d1+ 0.0696 0.0210 0.0414 0.0406 0.0132 -0.0350 0.0054 -0.0007 -0.0004 0.0002 50 FE2 3d1+ -0.1836 -0.1265 -0.1926 -0.1779 -0.0102 0.3747 -0.0392 -0.1890 0.0014 -0.0010 51 FE2 3d1+ 0.3521 0.3634 -0.0634 -0.2191 0.1978 0.0308 -0.0547 -0.7042 -0.0133 -0.0158 52 FE2 3d2+ 0.0210 -0.0412 -0.0362 -0.0105 -0.0585 -0.0136 0.0106 0.0353 -0.0015 0.0020 53 FE2 3d2+ -0.0701 0.0776 0.0735 -0.0056 0.1994 0.2251 -0.0547 -0.2287 0.0031 -0.0071 54 FE2 3d2+ -0.0347 -0.6052 0.2608 0.4447 -0.3182 -0.4113 0.1928 -0.2375 0.0051 0.0159 55 FE2 4f0 0.0038 -0.0004 -0.0007 0.0010 0.0012 0.0017 0.0163 0.0008 -0.0106 -0.0012 56 FE2 4f1+ 0.0018 0.0024 0.0032 0.0031 0.0020 -0.0148 0.0014 0.0010 0.0000 -0.0002 57 FE2 4f2+ 0.0013 0.0014 -0.0042 -0.0032 -0.0035 -0.0130 0.0011 0.0136 0.0000 0.0005 58 FE2 4f3+ 0.0020 -0.0004 -0.0014 0.0022 -0.0007 -0.0015 -0.0111 -0.0006 0.0086 0.0110 59 H1 1s 0.2997 -0.2036 0.0390 0.1112 -0.1606 -0.2476 0.0370 0.0227 0.2913 -0.0481 60 H1 1s -0.6680 0.4930 0.3678 -0.1510 0.3328 -0.6841 0.1174 0.0059 1.0482 -0.1376 61 H23 1s -0.4858 0.2329 -0.1180 -0.0309 0.1862 0.2601 -0.0864 -0.0291 0.5867 -0.0988 62 H23 1s 1.2248 -0.5536 0.0768 -0.3893 -0.5912 0.6493 0.1709 -0.0423 2.0826 -0.2580 63 O1 1s 0.0057 0.0106 -0.1176 -0.0498 0.0426 0.0616 -0.0425 0.0152 -0.2843 0.2712 64 O1 1s 0.0715 -0.1088 -0.0090 -0.0568 -0.0276 0.1781 -0.0642 0.0185 -0.1914 0.4903 65 O1 2px -0.0560 0.1847 0.1071 0.0379 0.0990 -0.7150 0.1055 0.0397 0.5281 -0.0755 66 O1 2px -0.0328 -0.1287 -0.4613 -0.1722 0.0451 1.5646 -0.2545 -0.0805 -1.6223 0.1315 67 O1 2px 0.5051 -0.3447 -0.2743 -0.0919 -0.0960 0.1161 -0.0329 0.0363 -0.7917 0.0535 68 O1 2pz 0.1081 0.0741 -0.0432 0.0954 -0.2172 -0.0265 -0.5534 0.7668 0.0133 -0.0440 69 O1 2pz -0.2896 -0.2711 0.1900 -0.2407 0.2631 0.0389 0.9539 -1.5190 -0.0299 0.0218 70 O1 2pz -0.6880 -0.1126 -0.1356 0.1841 -0.4662 -0.0356 -1.5002 0.4015 0.0690 -0.3380 71 O1 3d0 -0.0368 0.0281 0.0131 -0.0041 0.0320 0.0559 -0.0174 -0.0014 -0.0066 0.2326 72 O1 3d1+ -0.0236 -0.0272 0.0271 -0.0122 -0.0241 -0.0137 0.0513 -0.1220 0.0059 0.1470 73 O1 3d2+ 0.0443 -0.0114 0.0142 0.0265 -0.0056 -0.0738 0.0106 0.0062 0.0570 0.1106 74 O23 1s -0.0221 -0.0073 0.0882 0.0933 -0.0085 -0.0624 -0.0468 -0.0106 -0.5613 0.5376 75 O23 1s -0.0621 0.1226 0.0416 0.0208 0.0527 -0.1787 -0.0715 -0.0210 -0.3656 0.9686 76 O23 2px -0.0549 0.0891 -0.9002 -0.6092 -0.0625 -0.6300 0.0256 0.0147 -0.5313 0.0750 77 O23 2px 0.0367 -0.0194 1.3265 0.8501 0.1661 1.0700 -0.0447 -0.0327 1.6343 -0.1312 78 O23 2px 0.9383 -0.3525 -0.4263 -0.1087 -0.4737 -0.8310 0.2551 0.0523 0.7833 -0.0278 79 O23 2py -0.1674 0.1775 0.5280 0.5437 0.2518 -0.4596 -0.0035 0.0576 -0.9028 0.1302 80 O23 2py 0.1676 -0.1551 -1.0382 -1.0361 -0.2789 1.1854 -0.0442 -0.1313 2.7991 -0.2295 81 O23 2py 0.2095 -0.2401 -0.0688 -0.0418 0.0808 0.5990 -0.0054 -0.0025 1.3689 -0.0824 82 O23 2pz 0.3023 -0.1801 -0.0943 0.1703 0.0987 -0.1844 -1.0008 -0.8511 0.0152 -0.0894 83 O23 2pz -0.6502 0.4957 0.1559 -0.3542 -0.0652 0.3202 1.6948 1.6719 -0.0295 0.0530 84 O23 2pz -0.2516 0.2566 0.0892 -0.3083 -0.1580 -0.2552 -3.1933 -0.7154 0.1225 -0.7076 85 O23 3d2- -0.0545 0.0247 -0.0745 -0.0526 0.0057 0.0695 -0.0157 -0.0119 0.0965 0.1867 86 O23 3d1- 0.0267 -0.0467 0.0149 0.0191 -0.0334 -0.0267 -0.0631 -0.1322 -0.0203 -0.2524 87 O23 3d0 0.0473 -0.0273 0.0056 -0.0191 -0.0370 -0.0590 -0.0025 0.0000 -0.0167 0.4662 88 O23 3d1+ 0.0263 -0.0068 0.0041 -0.0003 -0.0330 -0.0206 -0.0353 -0.0323 -0.0119 -0.1376 89 O23 3d2+ 0.0337 0.0142 -0.0773 -0.0619 -0.0060 -0.0316 0.0029 -0.0053 -0.0559 -0.1137 90 N12 1s 0.0087 -0.0102 -0.0036 0.0195 0.0122 -0.0109 0.0010 0.0073 -0.0102 0.0006 91 N12 2px 0.2167 0.9635 -0.1726 0.3765 -0.5069 0.1452 0.0386 -0.2380 0.0564 -0.0099 92 N12 2px -0.4427 -1.1266 0.0659 -0.4224 0.4997 -0.2130 -0.1151 0.0392 -0.1595 -0.0181 93 N12 2py -0.2022 -0.6437 -0.3433 0.3405 -0.0769 -0.0718 0.0503 0.0542 0.1096 -0.0162 94 N12 2py 0.1985 0.6256 0.5159 -0.2770 -0.0243 -0.0341 -0.2293 0.1339 -0.2919 -0.0370 95 N12 2pz 0.0405 0.1158 0.6624 -0.9015 0.1144 -0.0041 -0.1730 0.0226 -0.0369 -0.0072 96 N12 2pz 0.0936 -0.3598 -0.9325 1.1237 -0.1475 -0.0745 -0.0059 0.1725 0.2899 -0.0958 97 N3 1s -0.0042 0.0085 -0.0128 -0.0006 -0.0030 0.0123 -0.0017 -0.0061 -0.0041 0.0001 98 N3 2px -0.2106 -0.0649 0.1126 -0.1076 -0.7300 -0.0085 0.0498 -0.1170 -0.0902 0.0126 99 N3 2px 0.3616 -0.1031 0.0139 0.1640 0.5503 -0.1308 0.0833 0.1833 0.1873 0.0179 100 N3 2pz -0.0832 -0.0298 0.1130 -0.0589 -0.2425 -0.0370 -0.0087 -0.0265 -0.0113 -0.0014 101 N3 2pz 0.1486 0.2035 -0.1944 0.2934 0.3384 0.0744 -0.0934 -0.1803 0.1404 -0.0557 102 N45 1s -0.0086 0.0029 0.0088 0.0102 -0.0004 -0.0128 0.0031 -0.0038 -0.0130 0.0019 103 N45 2px 0.1627 -0.3648 -0.0487 0.0633 -0.0653 0.1085 -0.0334 0.1432 0.0713 0.0661 104 N45 2px 0.0054 0.5875 -0.0746 -0.1537 0.1310 -0.1392 0.0994 0.0633 -0.1892 0.0845 105 N45 2py -0.1321 0.1917 -0.1150 0.0045 0.0093 -0.0089 -0.0394 -0.0397 0.1142 0.1145 106 N45 2py 0.3360 -0.4200 0.2327 0.2512 -0.0606 -0.1305 0.2955 -0.1279 -0.3073 0.1575 107 N45 2pz -0.2249 0.0299 -0.0861 0.1654 -0.0234 -0.0255 -0.1518 0.0213 0.0094 -0.0868 108 N45 2pz 0.5004 -0.1430 0.1756 -0.0811 -0.0178 0.0070 0.0044 0.1573 -0.2403 0.0517 109 N6 1s -0.0075 -0.0023 -0.0097 -0.0067 0.0031 0.0121 -0.0025 0.0043 -0.0056 0.0004 110 N6 2px 0.4019 -0.0399 -0.0200 -0.0854 -0.0328 0.0368 0.0001 0.0381 -0.0685 -0.0682 111 N6 2px -0.4453 0.0268 0.1093 0.1324 -0.0301 -0.1570 -0.0654 -0.0988 0.1762 -0.0789 112 N6 2pz -0.5857 0.0202 -0.0925 0.0589 0.0602 0.0184 -0.0644 -0.0170 0.0074 -0.0423 113 N6 2pz 0.8078 0.0239 0.0331 -0.1525 -0.0624 -0.0672 -0.0128 -0.1917 -0.1328 0.0211 Orbital 81 82 83 Energy 2.1959 2.2430 2.2553 1 FE1 1s 0.0004 -0.0011 -0.1328 2 FE1 1s 0.0017 -0.0039 -0.4823 3 FE1 1s -0.0016 0.0024 0.2454 4 FE1 1s -0.0125 0.0124 0.9189 5 FE1 1s 0.0893 -0.0125 3.9997 6 FE1 1s 0.0043 0.0002 0.3650 7 FE1 2px -0.0416 0.0111 -0.0004 8 FE1 2px -0.3299 0.0879 -0.0034 9 FE1 2px 0.4105 -0.1000 0.0042 10 FE1 2px -1.0202 -0.0249 -0.0094 11 FE1 2px -0.2963 -0.0064 -0.0028 12 FE1 2pz 0.0009 -0.0009 -0.1032 13 FE1 2pz 0.0073 -0.0074 -0.8194 14 FE1 2pz -0.0078 0.0090 1.0299 15 FE1 2pz 0.0028 -0.0145 -1.9821 16 FE1 2pz -0.0173 0.0001 -1.1612 17 FE1 3d0 -0.0012 0.0005 -0.0051 18 FE1 3d0 0.0046 -0.0014 0.0947 19 FE1 3d0 -0.0185 0.0097 0.3898 20 FE1 3d1+ -0.0532 0.0451 -0.0010 21 FE1 3d1+ 0.2566 -0.0792 0.0049 22 FE1 3d1+ 0.3269 0.1790 -0.0043 23 FE1 3d2+ 0.0233 0.0113 0.0000 24 FE1 3d2+ -0.1183 -0.0567 0.0000 25 FE1 3d2+ -0.1664 -0.1205 -0.0032 26 FE1 4f0 0.0001 0.0001 -0.0041 27 FE1 4f1+ 0.0121 0.0038 -0.0003 28 FE1 4f2+ -0.0117 -0.0091 -0.0002 29 FE1 4f3+ 0.0000 -0.0001 -0.0143 30 FE2 1s -0.0001 0.0007 0.0643 31 FE2 1s -0.0004 0.0027 0.2477 32 FE2 1s -0.0008 -0.0014 -0.1662 33 FE2 1s 0.0109 -0.0065 -0.3798 34 FE2 1s -0.0862 0.0096 -3.9955 35 FE2 1s -0.0049 -0.0002 -0.4245 36 FE2 2px 0.1239 -0.0039 0.0011 37 FE2 2px 0.9997 -0.0324 0.0086 38 FE2 2px -1.2641 0.0479 -0.0112 39 FE2 2px 1.3151 -0.2047 0.0153 40 FE2 2px 0.3951 -0.0703 0.0028 41 FE2 2pz -0.0008 0.0000 -0.0377 42 FE2 2pz -0.0061 0.0003 -0.3052 43 FE2 2pz 0.0074 0.0002 0.4223 44 FE2 2pz 0.0024 -0.0133 -1.5167 45 FE2 2pz -0.0196 0.0007 -1.2971 46 FE2 3d0 0.0011 -0.0003 0.0330 47 FE2 3d0 -0.0042 0.0003 -0.1840 48 FE2 3d0 0.0442 -0.0223 -0.3176 49 FE2 3d1+ -0.0170 -0.0322 0.0002 50 FE2 3d1+ 0.0436 0.0412 0.0002 51 FE2 3d1+ 0.3567 -0.1950 -0.0024 52 FE2 3d2+ -0.0530 0.0196 0.0001 53 FE2 3d2+ 0.1277 -0.0825 -0.0011 54 FE2 3d2+ 0.5230 -0.2005 0.0181 55 FE2 4f0 -0.0001 -0.0001 0.0084 56 FE2 4f1+ -0.0015 0.0059 -0.0003 57 FE2 4f2+ -0.0114 0.0134 -0.0001 58 FE2 4f3+ -0.0002 0.0001 0.0013 59 H1 1s 0.1121 -0.0116 0.0185 60 H1 1s 0.2127 -0.2791 -0.0304 61 H23 1s -0.1205 0.0165 0.0323 62 H23 1s -0.2182 0.2801 -0.0791 63 O1 1s -0.0934 0.7852 -0.1477 64 O1 1s -0.3159 1.2016 -0.2621 65 O1 2px 0.1635 0.0315 0.0061 66 O1 2px -0.4046 0.0043 0.0383 67 O1 2px -0.2133 0.2445 0.1049 68 O1 2pz -0.0191 -0.0033 -0.0157 69 O1 2pz 0.3083 -0.0200 -0.0626 70 O1 2pz 0.6565 -0.0644 -0.3085 71 O1 3d0 -0.2027 -0.3703 -0.2686 72 O1 3d1+ -0.2477 0.0307 0.2725 73 O1 3d2+ -0.0772 -0.2788 -0.1449 74 O23 1s 0.0990 -0.7885 -0.2613 75 O23 1s 0.3256 -1.2069 -0.4664 76 O23 2px 0.0743 0.0011 -0.0040 77 O23 2px -0.1804 0.0797 -0.0465 78 O23 2px -0.0958 -0.0256 -0.1073 79 O23 2py 0.1545 0.0314 -0.0063 80 O23 2py -0.3892 -0.0274 -0.0813 81 O23 2py -0.1997 0.2975 -0.2006 82 O23 2pz 0.0183 0.0038 -0.0313 83 O23 2pz -0.3079 0.0177 -0.1329 84 O23 2pz -0.7431 0.0949 -0.6620 85 O23 3d2- 0.1346 -0.2264 -0.2533 86 O23 3d1- 0.0630 -0.0246 -0.4749 87 O23 3d0 0.2149 0.3590 -0.5414 88 O23 3d1+ -0.5981 0.0890 -0.2773 89 O23 3d2+ 0.0674 -0.9377 0.1566 90 N12 1s 0.0013 0.0006 -0.0022 91 N12 2px 0.0352 0.0140 -0.0578 92 N12 2px -0.0169 0.0037 -0.0489 93 N12 2py -0.0184 0.0026 -0.1007 94 N12 2py 0.0070 -0.0277 -0.0857 95 N12 2pz 0.0020 0.0181 -0.0582 96 N12 2pz -0.0531 -0.0683 0.0070 97 N3 1s -0.0011 -0.0003 -0.0015 98 N3 2px 0.0006 0.0101 0.0651 99 N3 2px 0.0071 -0.0250 0.0455 100 N3 2pz -0.0006 -0.0192 -0.0288 101 N3 2pz 0.0505 0.0690 0.0000 102 N45 1s -0.0003 0.0012 0.0030 103 N45 2px 0.0102 0.0155 0.0326 104 N45 2px -0.2394 0.0339 0.0584 105 N45 2py 0.0444 0.0022 0.0571 106 N45 2py 0.1640 -0.0553 0.1170 107 N45 2pz -0.0425 -0.0143 -0.0426 108 N45 2pz -0.0063 0.0544 -0.0481 109 N6 1s 0.0009 -0.0014 0.0012 110 N6 2px 0.0451 0.0079 -0.0334 111 N6 2px -0.0008 -0.0227 -0.0590 112 N6 2pz 0.0383 0.0159 -0.0200 113 N6 2pz 0.0305 -0.0669 -0.0264 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2792 -2.9772 -1.5369 -0.9154 -0.8390 -0.7881 -0.7703 -0.7361 -0.7159 -0.8970 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 -0.0095 -0.0023 0.0056 -0.0001 0.0001 2 FE1 2py -0.0006 0.7330 -0.0310 0.0386 -0.0117 -0.0674 -0.0162 0.0396 -0.0006 0.0006 3 FE1 2py 0.0000 0.3969 -0.0109 0.0166 -0.0106 -0.0313 -0.0161 0.0476 -0.0002 -0.0014 4 FE1 2py -0.0040 0.0064 0.0159 -0.0046 0.0468 0.0866 -0.0316 -0.0084 0.0026 -0.0069 5 FE1 2py 0.0001 0.0003 -0.0017 -0.0113 -0.0368 0.0520 0.1244 -0.2309 0.0005 0.0137 6 FE1 3d2- -0.0002 0.0004 -0.0084 0.0134 0.0049 -0.0280 0.0509 -0.0177 -0.0011 -0.8210 7 FE1 3d2- -0.0001 0.0007 -0.0061 0.0026 0.0035 -0.0118 0.0475 -0.0290 -0.0008 -0.2518 8 FE1 3d2- 0.0035 -0.0006 -0.0057 0.0309 0.0719 -0.0078 -0.0202 -0.0811 0.0003 0.0034 9 FE1 3d1- 0.0000 0.0001 -0.0128 0.0394 -0.0057 -0.0317 0.0227 -0.0481 -0.0004 0.3025 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0177 -0.0054 -0.0155 0.0265 -0.0654 -0.0004 0.1037 11 FE1 3d1- -0.0008 0.0000 0.0042 -0.0108 -0.0513 -0.0015 0.1430 -0.2012 -0.0020 0.0275 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 0.0011 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0068 -0.0094 0.0081 -0.0014 0.0004 0.0002 -0.0007 16 FE2 2py -0.7496 -0.0009 -0.0338 0.0489 -0.0674 0.0588 -0.0104 0.0028 0.0014 -0.0052 17 FE2 2py -0.3819 -0.0006 -0.0083 0.0113 -0.0472 0.0181 0.0043 0.0093 0.0011 -0.0016 18 FE2 2py 0.0036 0.0001 0.0326 -0.0679 0.0512 -0.1140 0.0704 -0.0535 -0.0134 0.0239 19 FE2 2py 0.0006 0.0000 -0.0011 0.0143 0.2622 -0.0411 -0.1127 0.0006 -0.0012 -0.0069 20 FE2 3d2- -0.0013 0.0002 -0.0145 0.0432 0.0656 0.0804 0.0137 0.0340 -0.0006 0.0057 21 FE2 3d2- 0.0001 -0.0001 -0.0110 0.0247 0.0623 0.0455 0.0023 0.0247 0.0003 -0.0005 22 FE2 3d2- -0.0044 -0.0009 -0.0014 0.0210 0.0771 0.0329 0.0420 -0.0868 -0.0053 0.0067 23 FE2 3d1- 0.0028 0.0001 0.0222 -0.0954 -0.0701 -0.0494 0.0567 0.0127 -0.0026 -0.0289 24 FE2 3d1- 0.0016 0.0005 0.0168 -0.0548 -0.0803 -0.0215 0.0476 0.0094 -0.0011 -0.0019 25 FE2 3d1- 0.0001 -0.0004 0.0070 -0.0490 -0.1832 -0.0097 0.1474 -0.0506 -0.0123 0.0228 26 FE2 4f3- -0.0003 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0020 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0014 -0.0010 0.0019 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0006 0.0007 -0.0004 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1606 -0.3184 0.0303 0.0161 -0.0654 -0.0410 0.0001 0.0035 30 H23 1s -0.0035 0.0008 -0.0169 -0.1367 -0.1311 -0.0064 -0.0519 0.1162 -0.0048 -0.0053 31 O1 2py -0.0005 0.0005 0.0039 -0.0641 0.1279 0.0920 0.3860 0.2168 0.3567 0.0472 32 O1 2py -0.0009 0.0011 0.0009 -0.0482 0.0930 0.0767 0.3154 0.1918 0.3015 0.0474 33 O1 2py -0.0006 -0.0003 0.0007 -0.0164 -0.1143 0.0035 0.0476 0.1717 0.0844 0.0030 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0001 0.0017 0.0012 0.0038 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0002 -0.0015 -0.0018 -0.0020 -0.0013 36 O23 1s -0.0038 0.0055 0.6242 -0.0910 -0.0219 0.0214 -0.0529 0.0049 0.0029 -0.0127 37 O23 1s 0.0088 -0.0068 -0.7407 0.1431 -0.0670 -0.0461 0.1210 0.1313 -0.0090 0.0307 38 O23 2px 0.0028 -0.0029 0.0202 0.3958 -0.1352 -0.1118 -0.2524 -0.1532 0.6201 -0.0396 39 O23 2px 0.0007 -0.0026 0.0025 0.3249 -0.1277 -0.0974 -0.2047 -0.1142 0.5185 -0.0384 40 O23 2px 0.0000 -0.0002 0.0104 0.0645 -0.0179 -0.0128 -0.0460 -0.0605 0.1386 -0.0049 41 O23 2py 0.0038 -0.0040 0.0435 0.5596 0.0253 0.0167 0.3133 0.1637 -0.3599 0.0262 42 O23 2py 0.0001 -0.0021 0.0096 0.4668 -0.0373 0.0087 0.2580 0.1822 -0.3051 0.0294 43 O23 2py -0.0047 -0.0010 0.0210 0.0824 -0.2270 -0.0130 0.0193 0.2454 -0.0865 0.0001 44 O23 2pz -0.0043 -0.0048 0.0083 -0.0674 -0.0253 -0.7630 0.2239 -0.0624 -0.0116 0.0594 45 O23 2pz -0.0058 -0.0047 0.0095 -0.0446 0.0198 -0.6344 0.1417 -0.0156 -0.0068 0.0585 46 O23 2pz -0.0076 0.0012 0.0031 -0.0224 -0.2023 -0.0512 0.2625 -0.1870 -0.0033 0.0341 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0008 0.0012 -0.0013 -0.0002 -0.0043 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0013 -0.0036 0.0046 -0.0011 -0.0052 0.0022 0.0022 -0.0016 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0024 0.0048 0.0031 0.0046 -0.0002 -0.0022 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0023 0.0039 -0.0014 -0.0008 0.0034 -0.0035 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0006 -0.0005 0.0025 0.0015 -0.0060 0.0010 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0050 0.0217 0.0573 -0.1258 0.0000 0.0037 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0157 -0.0577 -0.1422 0.3163 0.0020 -0.0190 54 N12 2px -0.0014 -0.0011 0.0031 -0.0122 -0.0275 -0.0523 -0.1351 0.3194 -0.0037 -0.0149 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0267 -0.0927 -0.2459 0.5396 -0.0012 -0.0210 56 N12 2py -0.0004 -0.0036 -0.0038 -0.0040 -0.0319 -0.1256 -0.3096 0.6766 0.0015 -0.0417 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0057 -0.0240 -0.0826 -0.2073 0.4476 0.0001 -0.0129 58 N12 2pz 0.0001 -0.0022 -0.0021 0.0007 -0.0057 -0.0775 -0.2570 0.5306 0.0006 -0.0379 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 0.0034 0.0001 -0.0037 0.0012 0.0058 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0098 -0.0191 -0.0368 0.0622 -0.0018 -0.0080 61 N45 1s -0.0020 0.0000 -0.0008 0.0167 0.1309 -0.0116 -0.0397 -0.0126 0.0007 -0.0030 62 N45 2px 0.0011 0.0000 0.0005 -0.0394 -0.3272 0.0350 0.0959 0.0340 0.0013 0.0065 63 N45 2px 0.0032 0.0005 0.0012 -0.0379 -0.3273 0.0191 0.0744 0.0495 0.0023 0.0051 64 N45 2py 0.0018 0.0000 0.0016 -0.0689 -0.5612 0.0507 0.1648 0.0559 -0.0044 0.0120 65 N45 2py 0.0050 -0.0002 -0.0043 -0.0756 -0.7196 0.0777 0.2078 0.0705 -0.0058 0.0168 66 N45 2pz -0.0018 0.0000 -0.0007 0.0541 0.4610 -0.0454 -0.1281 -0.0438 0.0019 -0.0080 67 N45 2pz -0.0008 0.0002 -0.0044 0.0681 0.4968 -0.0377 -0.1970 -0.0350 0.0089 -0.0184 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 -0.0051 -0.0010 -0.0016 0.0016 0.0003 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0034 -0.0656 0.0218 0.0361 -0.0077 -0.0010 0.0037 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2098 -0.8481 -1.1399 -0.1615 -0.1330 -0.0816 -0.0550 -0.0266 -0.0188 -0.0170 1 FE1 2py -0.0007 0.0014 -0.0001 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0003 0.0008 2 FE1 2py -0.0049 0.0100 -0.0010 -0.0144 0.0127 -0.0178 -0.0018 0.0100 0.0025 0.0058 3 FE1 2py -0.0017 -0.0065 -0.0021 0.0074 0.0009 -0.0151 0.0033 0.0132 0.0030 -0.0020 4 FE1 2py 0.0023 -0.0289 0.0417 -0.2746 0.0494 0.5118 0.1573 -0.2621 -0.0140 0.1420 5 FE1 2py -0.0051 0.0565 -0.0063 0.2749 -2.2804 -0.3372 -1.1364 -0.3434 0.0294 0.4664 6 FE1 3d2- 0.0049 -0.3230 -0.0254 0.0137 0.0014 0.0167 0.0164 0.0076 -0.0185 -0.0487 7 FE1 3d2- 0.0024 -0.0894 -0.0133 0.0144 -0.0109 -0.0230 -0.0136 -0.0103 -0.0131 -0.0308 8 FE1 3d2- -0.0029 0.0466 0.0393 -0.0863 0.2687 0.4767 0.3265 0.4566 0.0590 0.0004 9 FE1 3d1- -0.0283 -0.8300 0.0096 0.0054 0.0226 0.0226 0.0264 0.0015 0.0159 0.0448 10 FE1 3d1- -0.0124 -0.2590 0.0017 0.0169 -0.0002 -0.0105 0.0014 0.0007 0.0126 0.0314 11 FE1 3d1- 0.0023 0.1035 -0.0498 0.0498 0.3216 -0.2293 0.0466 -0.0891 -0.0571 -0.1242 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0005 0.0005 0.0016 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0001 -0.0003 15 FE2 2py -0.0005 0.0001 0.0024 -0.0036 -0.0005 -0.0021 -0.0018 0.0038 0.0019 0.0035 16 FE2 2py -0.0035 0.0007 0.0173 -0.0261 -0.0037 -0.0156 -0.0130 0.0278 0.0140 0.0256 17 FE2 2py 0.0014 -0.0011 -0.0082 0.0078 -0.0100 -0.0035 -0.0033 -0.0001 0.0093 0.0185 18 FE2 2py 0.0082 0.0349 -0.0451 -0.2524 0.2289 0.3897 0.3116 0.0084 -0.1414 -0.3501 19 FE2 2py -0.0011 -0.0083 0.0649 1.5507 1.4874 -1.0335 0.0402 1.6587 0.0358 -0.4286 20 FE2 3d2- -0.7208 0.0179 -0.5497 0.0073 -0.0010 0.0476 -0.0318 -0.0227 0.0033 0.0081 21 FE2 3d2- -0.1703 -0.0021 -0.1134 0.0111 0.0172 -0.0100 -0.0042 -0.0039 0.0015 -0.0106 22 FE2 3d2- 0.0102 0.0357 0.0401 -0.0922 -0.3004 0.2317 0.0283 0.1460 -0.0146 0.2203 23 FE2 3d1- -0.5473 0.0151 0.7249 0.0215 0.0254 -0.0072 -0.0342 -0.0229 -0.0055 -0.0087 24 FE2 3d1- -0.1292 0.0028 0.1536 -0.0239 0.0084 0.0447 -0.0069 -0.0152 0.0017 0.0016 25 FE2 3d1- 0.0217 0.0404 -0.1201 0.2565 0.1587 -0.1702 0.0529 0.2854 -0.0542 -0.0213 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0020 -0.0006 27 FE2 4f2- 0.0009 0.0001 0.0010 0.0004 0.0006 0.0010 -0.0010 -0.0024 -0.0009 -0.0009 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0005 0.0008 29 H23 1s 0.0100 -0.0378 -0.0433 0.0002 0.0088 -0.0578 -0.0728 -0.0248 -0.0190 -0.0412 30 H23 1s 0.0113 -0.0698 -0.0794 -0.2527 0.0233 0.7095 0.5389 -0.2523 0.0385 0.1109 31 O1 2py 0.0618 -0.0132 0.0060 -0.0481 0.0290 0.0695 -0.0297 0.0811 -0.0493 -0.0093 32 O1 2py 0.0586 -0.0171 0.0042 -0.0073 0.0243 0.0964 -0.0307 0.1524 -0.0905 -0.0171 33 O1 2py 0.0082 -0.0434 -0.0421 -0.3143 0.1405 -0.2447 0.1239 -1.0454 0.3779 -0.0477 34 O1 3d2- 0.0006 -0.0004 0.0003 -0.0014 0.0005 -0.0029 -0.0018 -0.0012 0.0024 0.0007 35 O1 3d1- 0.0002 0.0003 -0.0001 -0.0002 -0.0016 0.0012 -0.0040 -0.0004 -0.0003 0.0060 36 O23 1s 0.0047 -0.0714 -0.0751 -0.0533 0.0275 -0.0825 -0.0769 0.0296 -0.0025 -0.0053 37 O23 1s 0.0028 0.1200 0.1021 0.3588 -0.1432 0.0149 0.0767 -0.0386 -0.0278 -0.0165 38 O23 2px -0.0656 0.0528 0.0497 0.0083 -0.0015 -0.1375 -0.0501 -0.0826 -0.0881 -0.0057 39 O23 2px -0.0621 0.0663 0.0501 -0.0773 0.0228 -0.1155 -0.0561 -0.1569 -0.1784 -0.0041 40 O23 2px -0.0035 0.0403 0.0262 -0.2954 -0.0222 1.6575 1.1191 0.3860 0.6900 0.1993 41 O23 2py 0.0156 0.0647 0.0984 -0.0952 0.0599 -0.1068 -0.1638 -0.0237 0.0019 -0.1037 42 O23 2py 0.0152 0.0798 0.0964 -0.1730 0.0908 -0.0405 -0.2031 -0.0781 0.0023 -0.1811 43 O23 2py 0.0094 -0.0167 -0.0421 -1.0412 0.2476 2.5796 2.4127 -0.8617 -0.0493 0.7933 44 O23 2pz -0.0356 0.0952 -0.1533 -0.0663 -0.0879 -0.0182 -0.0161 0.1068 0.0133 -0.0215 45 O23 2pz -0.0349 0.0973 -0.1351 -0.0894 -0.1032 -0.0037 -0.0299 0.1415 0.0295 -0.0290 46 O23 2pz 0.0007 0.0969 -0.0997 -0.0220 -1.0343 -0.0539 -0.4366 -1.0763 -0.0210 0.8998 47 O23 3d2- 0.0011 -0.0032 -0.0031 0.0039 -0.0021 0.0020 0.0031 -0.0041 -0.0014 0.0014 48 O23 3d1- -0.0004 -0.0045 0.0036 -0.0004 -0.0029 0.0009 -0.0002 0.0022 0.0029 -0.0012 49 O23 3d0 -0.0007 0.0017 0.0031 -0.0069 0.0025 -0.0038 0.0008 0.0040 0.0020 0.0050 50 O23 3d1+ -0.0004 -0.0027 0.0020 0.0000 0.0001 -0.0013 0.0045 0.0019 -0.0057 -0.0034 51 O23 3d2+ 0.0000 0.0015 0.0023 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0024 0.0016 52 N12 1s -0.0016 0.0202 -0.0015 -0.0114 0.0135 -0.0066 0.0036 0.0002 0.0021 0.0098 53 N12 2px 0.0035 -0.0586 0.0023 -0.0024 0.0426 -0.0219 0.0213 -0.0636 0.0776 0.1753 54 N12 2px 0.0037 -0.0966 -0.0083 0.0022 0.1323 -0.1720 -0.0115 -0.2945 0.1835 0.5484 55 N12 2py 0.0057 -0.1053 0.0056 0.0210 -0.0073 0.0375 0.0297 -0.0091 -0.0086 -0.0260 56 N12 2py 0.0058 -0.1997 0.0079 -0.0495 0.2006 0.1748 0.1385 -0.0974 -0.0030 -0.0525 57 N12 2pz 0.0036 -0.0878 0.0038 -0.0055 0.0243 0.0424 0.0222 0.0659 -0.0637 -0.1669 58 N12 2pz 0.0043 -0.1632 0.0190 -0.0814 0.1628 0.2132 0.1107 0.1793 -0.1660 -0.4950 59 N3 2py -0.0001 -0.0018 0.0008 0.0112 -0.0358 0.0310 -0.0051 0.0324 -0.0378 -0.1311 60 N3 2py -0.0005 -0.0158 0.0105 -0.0275 0.0033 0.2204 0.0816 0.1650 -0.1217 -0.3697 61 N45 1s -0.0038 -0.0007 0.0286 -0.0258 -0.0057 -0.0047 0.0040 0.0143 0.0063 0.0079 62 N45 2px 0.0058 0.0000 -0.0805 -0.0476 -0.0482 -0.0811 0.1563 0.0015 0.2726 -0.1328 63 N45 2px 0.0091 -0.0085 -0.0985 -0.1645 -0.0865 -0.2695 0.5152 -0.0177 0.8413 -0.5084 64 N45 2py 0.0167 0.0020 -0.1403 0.0398 -0.0017 0.0601 0.0725 -0.2548 -0.2191 -0.0264 65 N45 2py 0.0209 0.0045 -0.2173 -0.1056 -0.0603 0.2040 0.3156 -0.8200 -0.7157 -0.1744 66 N45 2pz -0.0157 -0.0009 0.1124 0.0051 -0.0118 -0.1298 0.2204 -0.1129 -0.0527 -0.1157 67 N45 2pz -0.0170 -0.0147 0.1760 0.0272 0.0364 -0.2590 0.6517 -0.3464 -0.1268 -0.3730 68 N6 2py 0.0033 0.0010 -0.0001 0.0587 0.0437 0.1149 -0.0990 -0.1550 0.1319 -0.0958 69 N6 2py 0.0022 0.0093 -0.0214 0.0844 0.0573 0.4000 -0.2801 -0.4615 0.4076 -0.2749 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0054 0.0268 0.0350 0.0711 0.0790 0.1084 0.1432 0.1921 0.2273 0.2482 1 FE1 2py 0.0034 0.0010 -0.0013 0.0042 -0.0015 -0.0020 -0.0156 -0.0084 0.0037 0.0018 2 FE1 2py 0.0248 0.0075 -0.0098 0.0303 -0.0108 -0.0148 -0.1138 -0.0610 0.0269 0.0131 3 FE1 2py -0.0139 -0.0003 -0.0124 0.0381 -0.0202 -0.0053 -0.0922 -0.0487 0.0484 0.0239 4 FE1 2py 0.2768 0.0049 0.4150 -0.8138 0.3668 0.2641 1.3945 0.5353 -0.7564 -0.5241 5 FE1 2py 1.6930 0.3769 0.1114 -0.3514 0.6612 -0.7870 -0.5226 -0.2251 0.5746 0.1532 6 FE1 3d2- -0.0132 -0.0105 0.0321 -0.0078 0.0009 0.0002 -0.0327 -0.0284 0.0287 -0.0901 7 FE1 3d2- -0.0170 -0.0092 0.0585 -0.0087 0.0058 -0.0206 0.0078 0.0258 0.0600 -0.1257 8 FE1 3d2- 0.0672 0.0334 -0.9687 0.2895 -0.2648 0.3152 0.4066 -0.1037 -0.5723 2.7089 9 FE1 3d1- 0.0182 0.0072 -0.0026 0.0013 0.0034 -0.0126 -0.0450 -0.0001 0.0246 0.0826 10 FE1 3d1- 0.0102 0.0076 -0.0312 0.0170 -0.0035 -0.0136 0.0451 0.0365 -0.0083 0.0982 11 FE1 3d1- -0.2986 -0.0761 0.7074 -0.1502 0.1498 -0.0683 -0.0846 0.3717 0.5832 -1.9023 12 FE1 4f3- 0.0006 -0.0016 0.0005 -0.0003 0.0016 0.0001 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 0.0010 0.0002 -0.0002 0.0001 -0.0011 0.0014 0.0025 0.0006 15 FE2 2py 0.0045 0.0000 -0.0058 -0.0064 -0.0050 0.0174 -0.0057 0.0010 0.0006 -0.0071 16 FE2 2py 0.0335 -0.0001 -0.0427 -0.0473 -0.0372 0.1286 -0.0420 0.0072 0.0045 -0.0528 17 FE2 2py 0.0271 -0.0016 -0.0119 -0.0269 -0.0300 0.0730 -0.0313 0.0166 0.0231 -0.0297 18 FE2 2py -0.7055 -0.0165 0.1591 0.8720 0.3695 -1.5750 0.4979 -0.4060 -0.5148 0.5669 19 FE2 2py -0.2038 -0.1103 -1.4576 0.1906 -0.3343 0.4006 0.4561 0.6029 -0.0143 0.2128 20 FE2 3d2- -0.0170 -0.0060 -0.0201 0.0092 -0.0347 0.0390 0.0287 -0.0743 0.0390 0.0034 21 FE2 3d2- -0.0325 -0.0101 -0.0186 0.0311 -0.0374 0.0052 0.0525 -0.0403 0.0507 0.0375 22 FE2 3d2- 0.7265 0.2151 0.6210 -0.5993 1.0006 -0.7384 -1.1458 1.9013 -0.8314 -0.9225 23 FE2 3d1- -0.0156 0.0001 0.0144 0.0136 0.0071 -0.0306 0.0242 -0.0791 -0.0057 0.0150 24 FE2 3d1- -0.0060 -0.0063 -0.0303 0.0035 -0.0442 0.0644 -0.0037 -0.0603 0.0254 -0.0140 25 FE2 3d1- 0.3175 0.1217 0.2473 -0.4788 0.7671 -0.4101 -0.4906 1.4005 -0.8858 -0.6941 26 FE2 4f3- 0.0004 0.0009 0.0010 -0.0005 0.0012 -0.0001 -0.0001 0.0003 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0003 0.0011 -0.0018 0.0011 -0.0007 -0.0021 0.0016 28 FE2 4f1- -0.0001 -0.0002 -0.0007 0.0007 -0.0015 0.0013 -0.0006 0.0018 0.0023 0.0011 29 H23 1s 0.0086 0.0049 -0.0465 -0.0345 0.0302 0.0135 -0.0032 -0.1603 -0.2285 -0.0986 30 H23 1s -0.2074 0.0194 0.0527 -0.1009 0.1293 0.2371 -0.0843 -2.1480 -3.3555 -0.9879 31 O1 2py 0.0590 0.0545 -0.0775 0.0177 0.0461 0.0302 0.0003 -0.0958 0.1006 -0.0908 32 O1 2py 0.0865 0.1161 -0.1930 0.0817 0.1196 0.0709 0.0526 -0.2274 0.2831 -0.2255 33 O1 2py -1.0322 -0.8683 1.1496 -0.2492 -1.7749 0.2992 -0.1746 -0.8058 0.2098 -0.7367 34 O1 3d2- 0.0001 -0.0033 0.0012 -0.0018 -0.0096 0.0054 -0.0078 -0.0102 0.0053 -0.0083 35 O1 3d1- -0.0023 -0.0037 -0.0030 -0.0014 -0.0011 0.0061 0.0062 -0.0013 -0.0003 0.0070 36 O23 1s 0.0618 0.0136 -0.0522 -0.0136 -0.0019 0.0389 -0.0653 -0.0787 -0.0294 -0.0441 37 O23 1s -0.1526 -0.0240 0.2722 0.0663 0.1693 -0.4854 0.7332 0.6495 0.3886 0.3246 38 O23 2px -0.0804 0.0927 0.0390 0.0524 0.1211 0.0324 0.0297 -0.0037 -0.2545 0.0513 39 O23 2px -0.1440 0.2331 0.1383 0.1291 0.3983 0.1044 0.0533 -0.0555 -0.7981 0.1246 40 O23 2px 0.7185 -0.9239 -0.4176 -1.3660 -1.0290 -1.4734 -0.1665 0.0887 -2.0729 0.3426 41 O23 2py 0.0503 -0.0366 -0.1024 -0.0700 0.0216 -0.0717 0.0378 -0.1804 -0.2751 -0.0818 42 O23 2py 0.0874 -0.0826 -0.1817 -0.2142 0.0707 -0.2039 0.1691 -0.5033 -0.8989 -0.2201 43 O23 2py -1.6290 0.3345 1.7666 0.9992 0.2535 1.4740 -0.4536 -1.7887 -2.5643 -1.0133 44 O23 2pz -0.1153 -0.0269 -0.1273 0.0457 -0.0743 0.0863 0.0203 0.1553 -0.0645 -0.1425 45 O23 2pz -0.1602 -0.0459 -0.3083 0.1661 -0.2244 0.1803 0.0557 0.3628 -0.1595 -0.3403 46 O23 2pz 2.2158 0.3693 3.1587 -3.5319 2.3045 0.0875 -0.6998 0.5893 0.4130 -2.1836 47 O23 3d2- -0.0045 0.0025 0.0021 0.0016 0.0037 0.0078 -0.0025 -0.0123 -0.0199 -0.0063 48 O23 3d1- -0.0061 0.0029 -0.0050 0.0111 -0.0050 -0.0074 -0.0043 0.0040 -0.0012 0.0005 49 O23 3d0 0.0067 0.0019 0.0000 -0.0001 -0.0004 0.0035 -0.0130 0.0154 0.0000 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 0.0095 0.0003 -0.0110 -0.0099 0.0039 -0.0006 -0.0076 51 O23 3d2+ 0.0005 0.0054 0.0006 0.0075 0.0023 0.0124 -0.0069 -0.0062 0.0201 -0.0066 52 N12 1s 0.0212 0.0065 -0.0042 0.0019 0.0096 -0.0267 -0.0858 -0.0366 0.0067 0.0127 53 N12 2px 0.0094 -0.2310 -0.0608 0.1297 0.1660 0.0070 0.0269 0.0044 -0.0091 -0.0959 54 N12 2px -0.0063 -0.7320 0.0755 0.4307 0.7325 -0.0082 0.4657 0.3128 0.1123 -1.4175 55 N12 2py -0.2548 0.1056 -0.0756 -0.2289 0.0169 -0.0289 -0.0381 0.0185 0.0001 0.0033 56 N12 2py -0.7773 0.3305 -0.1217 -0.9887 0.0783 -0.0340 0.4687 0.3856 -0.0163 -0.1285 57 N12 2pz 0.1072 -0.0150 0.1453 0.1393 -0.1415 0.0928 0.0240 -0.0108 -0.1094 0.0555 58 N12 2pz 0.2849 -0.0580 0.2502 0.6450 -0.7239 0.5748 0.8839 0.1226 -0.6484 0.8066 59 N3 2py -0.0691 -0.1766 0.0049 -0.0490 0.1295 0.0948 -0.0421 -0.0034 0.0206 0.0839 60 N3 2py -0.1866 -0.5419 -0.1512 -0.1549 0.4669 0.4768 -0.1642 -0.1131 -0.0504 1.1648 61 N45 1s 0.0143 -0.0003 -0.0494 -0.0248 -0.0193 0.0736 -0.0002 0.0237 -0.0157 -0.0110 62 N45 2px 0.0119 0.0800 0.0199 0.0255 0.1106 0.0304 0.0763 -0.0947 0.0260 0.0242 63 N45 2px -0.2186 0.2700 -0.0024 0.4099 0.2622 -0.0164 0.7376 -1.1242 0.4471 0.5252 64 N45 2py 0.0451 -0.0301 -0.0734 0.0084 -0.0415 -0.0693 -0.0184 0.0161 -0.0039 0.0195 65 N45 2py -0.0029 -0.1376 -0.1833 0.2683 -0.1023 -0.7505 0.0283 -0.0079 0.0444 0.2530 66 N45 2pz 0.0900 0.0131 -0.1983 0.0088 -0.0047 -0.0005 0.0378 0.0170 0.0818 0.0206 67 N45 2pz 0.2990 -0.0123 -1.2747 0.0967 -0.5262 0.7282 0.3181 -0.3495 0.4756 0.2641 68 N6 2py 0.0177 0.0568 -0.0378 0.0699 0.0398 0.0218 -0.0684 0.0825 -0.0032 -0.0164 69 N6 2py 0.1724 0.2728 -0.0346 0.1782 0.3721 -0.0115 -0.6020 0.9416 -0.2994 -0.3436 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2715 0.3493 0.7160 0.7840 0.8521 0.9906 1.0970 1.1975 1.2171 1.2318 1 FE1 2py -0.0014 -0.0182 0.0049 0.0164 0.0102 -0.0020 0.0027 0.0045 0.0055 -0.0002 2 FE1 2py -0.0107 -0.1336 0.0369 0.1226 0.0763 -0.0150 0.0205 0.0343 0.0417 -0.0012 3 FE1 2py 0.0046 -0.1370 -0.0173 -0.0725 -0.0271 0.0101 -0.0082 -0.0155 -0.0335 0.0014 4 FE1 2py -0.9025 2.2526 0.3464 0.2815 -0.1471 -0.1679 0.1222 -0.3868 0.1183 -0.0099 5 FE1 2py 0.3100 1.2186 -0.3772 -0.5115 -0.3225 0.2231 -0.0337 0.3954 -0.2031 0.0146 6 FE1 3d2- 0.0438 0.0127 -0.0530 -0.0089 -0.0756 0.4525 0.2169 -0.1332 0.0870 -0.0111 7 FE1 3d2- 0.0386 0.0176 0.1196 0.1666 0.2298 -0.9626 -0.4909 0.2537 -0.1762 0.0228 8 FE1 3d2- -1.0239 -0.7606 0.2243 -0.1937 -0.3948 1.2056 0.5994 0.1269 -0.2030 0.0396 9 FE1 3d1- 0.0337 0.0136 -0.0341 -0.1992 0.0369 -0.2790 -0.0552 -0.2466 0.1515 -0.0243 10 FE1 3d1- 0.0176 0.0505 0.1156 0.5858 0.0342 0.5500 0.0860 0.5031 -0.3443 0.0521 11 FE1 3d1- 0.1942 -2.2779 -0.4481 -0.7722 -0.2251 -0.7174 -0.2123 -0.0409 0.2745 -0.0525 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 0.0001 -0.0001 0.0002 -0.0001 13 FE1 4f2- -0.0017 -0.0038 -0.0008 -0.0009 -0.0014 0.0015 -0.0008 0.0004 -0.0023 0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 -0.0026 0.0011 -0.0003 0.0014 0.0016 -0.0011 0.0000 15 FE2 2py -0.0138 0.0133 -0.0192 0.0046 0.0070 -0.0065 0.0035 0.0063 0.0042 0.0003 16 FE2 2py -0.1027 0.0993 -0.1458 0.0347 0.0531 -0.0496 0.0270 0.0484 0.0323 0.0024 17 FE2 2py -0.0601 0.0674 0.0978 -0.0236 -0.0395 0.0289 -0.0475 -0.0539 -0.0200 -0.0024 18 FE2 2py 0.6639 -2.0880 -0.4025 -0.2031 0.0818 0.1011 0.5581 -0.0726 0.0883 -0.0130 19 FE2 2py 1.0365 -0.7883 0.6600 0.1177 -0.3448 0.1427 -0.2648 0.0576 -0.3022 0.0087 20 FE2 3d2- 0.0432 0.0200 0.0224 0.1520 -0.4137 -0.2045 0.2505 0.0819 0.0428 -0.0045 21 FE2 3d2- 0.0103 -0.0153 -0.1977 -0.2971 1.0201 0.4661 -0.6104 -0.2197 -0.0914 0.0104 22 FE2 3d2- -1.2033 0.0077 0.1056 0.1368 -1.5310 -0.3445 0.2065 0.3862 0.6347 -0.0491 23 FE2 3d1- -0.0312 -0.0195 -0.1998 0.1398 -0.2486 0.0683 -0.3910 -0.1514 0.1041 -0.0091 24 FE2 3d1- -0.0320 0.0560 0.6499 -0.3654 0.4982 -0.1289 0.9594 0.3829 -0.2760 0.0261 25 FE2 3d1- 1.3025 -1.8791 -0.9904 0.2553 -0.6742 -0.2395 -0.2089 0.0492 0.6527 -0.0560 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0047 27 FE2 4f2- 0.0036 -0.0019 -0.0016 -0.0006 0.0018 -0.0014 0.0034 0.0016 0.0031 -0.0004 28 FE2 4f1- -0.0021 0.0024 0.0020 -0.0015 -0.0003 -0.0014 -0.0032 -0.0023 0.0016 -0.0004 29 H23 1s -0.0196 -0.0061 -0.1372 0.2514 0.1024 0.0645 -0.5255 1.2020 -0.4597 0.0357 30 H23 1s -1.0429 -0.4299 0.1777 -0.3518 0.3119 -0.4712 1.4911 -2.5621 1.1609 -0.0927 31 O1 2py -0.0193 -0.0056 -0.0858 0.1687 -0.0736 0.1005 0.0427 0.0156 -0.0422 -0.0601 32 O1 2py 0.0084 -0.0084 0.0830 -0.1747 0.0394 -0.0902 -0.0875 -0.0460 -0.0086 0.0908 33 O1 2py 0.1143 -0.0363 -0.1968 0.1353 0.9579 -0.4518 -0.1440 -0.2985 0.1097 -0.2009 34 O1 3d2- -0.0107 -0.0062 -0.0139 0.0326 -0.0458 0.0399 0.0025 0.0014 0.0101 -0.0032 35 O1 3d1- -0.0028 0.0088 -0.0216 -0.0045 -0.0275 -0.0471 -0.0144 0.0011 0.0045 -0.0178 36 O23 1s -0.1094 -0.0568 -0.0209 0.0247 0.0069 0.0353 -0.2249 0.1191 -0.0903 0.0079 37 O23 1s 1.7616 0.7175 -0.2535 0.3399 0.2071 -0.0461 -0.0592 0.3113 -0.1610 0.0042 38 O23 2px -0.0096 -0.0064 0.1213 -0.2084 0.0903 -0.1367 -0.0205 0.1010 -0.0781 -0.1291 39 O23 2px -0.0217 0.0406 -0.0135 0.0679 -0.0605 0.0214 0.4188 -0.0820 0.2136 0.1756 40 O23 2px -1.7465 -0.6859 0.2061 -0.1366 -0.7980 0.2197 0.8324 -0.6202 0.4295 -0.3677 41 O23 2py -0.0652 -0.0450 0.0380 -0.0241 -0.0032 -0.0305 0.0643 0.1850 -0.1552 0.0647 42 O23 2py -0.0223 0.0281 0.1400 -0.2278 -0.0194 -0.1466 0.5340 -0.2063 0.2702 -0.1116 43 O23 2py -2.7718 -1.0260 -0.0234 0.0218 0.5570 -0.5306 1.1603 -1.7109 1.0253 0.1067 44 O23 2pz -0.1068 0.2467 -0.0889 -0.0597 0.0420 0.1530 -0.1204 -0.1687 0.0408 -0.0089 45 O23 2pz -0.3074 0.8120 -0.0798 -0.0210 -0.0504 0.0300 -0.3380 -0.2735 0.2199 -0.0213 46 O23 2pz -0.3757 1.0444 -0.8015 -0.2301 -0.7593 -0.9563 -0.1506 0.2548 0.3992 -0.0416 47 O23 3d2- 0.0057 0.0036 -0.0342 0.0679 -0.0156 0.0435 -0.0887 0.1662 -0.0453 0.0092 48 O23 3d1- 0.0028 -0.0070 0.0243 0.0193 -0.0165 -0.0526 0.0679 0.0956 -0.0436 0.0226 49 O23 3d0 -0.0132 -0.0067 0.0085 -0.0220 0.0474 -0.0360 -0.0086 -0.0870 0.0376 -0.0018 50 O23 3d1+ 0.0046 -0.0144 0.0390 0.0163 0.0222 0.0241 0.0558 0.0545 -0.0336 -0.0259 51 O23 3d2+ -0.0156 -0.0078 0.0040 -0.0016 -0.0433 0.0205 0.0538 -0.0940 0.0370 0.0017 52 N12 1s 0.0402 0.0859 0.0412 0.1361 0.0665 -0.0184 -0.0036 -0.0312 0.0196 -0.0016 53 N12 2px 0.0487 0.0294 -0.1418 -0.4455 -0.2097 -0.0766 -0.0891 0.2571 0.1065 0.2912 54 N12 2px 0.1296 -0.0414 0.1201 0.4812 0.2334 -0.3859 -0.1144 -0.2549 0.0551 -0.1757 55 N12 2py 0.0188 0.0669 -0.1699 -0.5333 -0.3054 0.0498 -0.0330 0.2788 -0.2079 -0.1361 56 N12 2py -0.4749 -0.1416 0.4324 1.1504 0.3973 -0.2332 -0.0353 -0.1843 0.1559 0.0801 57 N12 2pz 0.0911 0.1016 -0.2051 -0.4964 -0.2089 0.1935 0.0210 0.1292 -0.2634 0.0098 58 N12 2pz -0.3436 0.5762 0.4226 0.9632 0.4187 0.0313 0.0424 -0.1844 0.1138 0.0117 59 N3 2py -0.0316 0.0153 0.0380 0.1165 0.0306 0.0837 0.0539 -0.0788 -0.1539 0.1360 60 N3 2py -0.3499 -0.0130 0.1147 0.1624 -0.0011 0.2219 0.0861 0.1224 0.0018 -0.0528 61 N45 1s 0.0842 -0.0513 -0.1424 0.0265 0.0488 -0.0221 0.0284 0.0020 0.0170 0.0001 62 N45 2px 0.0607 0.0221 0.4765 -0.1116 -0.0740 0.1826 -0.2541 0.2953 0.6003 -0.9737 63 N45 2px 0.0144 0.1802 -0.4970 -0.0065 0.5613 0.0462 0.1150 -0.3859 -0.5522 0.7580 64 N45 2py 0.0603 -0.0447 0.5608 -0.1084 -0.2116 0.2274 -0.3267 0.0207 0.0268 0.5187 65 N45 2py -0.4993 -0.1150 -1.2357 0.1470 0.4183 -0.0180 0.0732 -0.1453 0.1630 -0.4039 66 N45 2pz -0.1467 0.0316 -0.5363 0.0280 0.2268 -0.0403 0.3375 0.4583 0.5923 -0.0585 67 N45 2pz -0.0755 0.5928 1.1189 -0.1548 -0.1222 0.1379 -0.1642 -0.2579 -0.7476 0.0682 68 N6 2py -0.0165 -0.0312 -0.1291 0.0403 -0.0407 -0.0464 0.0459 -0.2074 -0.5912 -0.5301 69 N6 2py -0.2508 -0.1898 -0.1865 0.0786 -0.2764 -0.0490 -0.0569 0.2336 0.6206 0.3907 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2576 1.2661 1.2816 1.2951 1.3091 1.3226 1.3329 1.4174 1.4575 2.1956 1 FE1 2py -0.0001 -0.0003 -0.0068 -0.0008 -0.0004 0.0062 0.0049 0.0377 0.0023 -0.0410 2 FE1 2py -0.0004 -0.0019 -0.0519 -0.0063 -0.0028 0.0477 0.0371 0.2901 0.0172 -0.3251 3 FE1 2py 0.0060 0.0011 0.0500 0.0170 0.0041 -0.0628 -0.0113 -0.2519 0.0375 0.4048 4 FE1 2py -0.0140 0.0031 -0.0425 -0.0296 0.0065 0.2647 -0.1538 0.4648 -1.1732 -1.0128 5 FE1 2py -0.0130 0.0201 -0.0186 -0.3354 -0.0915 -0.2482 -0.1871 0.0860 0.1453 -0.2927 6 FE1 3d2- -0.1194 -0.0104 -0.2413 -0.0251 -0.0105 -0.0506 0.0598 0.0168 -0.0433 -0.0227 7 FE1 3d2- 0.2555 0.0233 0.6001 0.1016 0.0367 0.0903 -0.1328 -0.2512 0.2132 0.1160 8 FE1 3d2- 0.0757 -0.0689 -0.9684 0.5011 0.1880 0.3998 0.3532 0.3587 0.2952 0.1659 9 FE1 3d1- -0.2581 -0.0001 -0.2021 -0.1752 -0.0718 0.1112 0.0661 0.0599 0.0178 -0.0524 10 FE1 3d1- 0.5518 -0.0017 0.4779 0.4424 0.1737 -0.3668 -0.1268 -0.4550 0.1085 0.2535 11 FE1 3d1- -0.3531 0.0367 0.3384 -0.6452 -0.2927 -0.1067 0.1477 0.0648 0.6902 0.3324 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 0.0015 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0032 -0.0006 -0.0006 0.0047 -0.0014 -0.0111 0.0100 0.0111 14 FE1 4f1- 0.0005 -0.0001 0.0001 0.0004 0.0005 -0.0045 -0.0024 -0.0126 -0.0016 0.0119 15 FE2 2py -0.0014 0.0001 -0.0078 0.0026 0.0008 0.0074 0.0089 0.0469 0.0037 0.1238 16 FE2 2py -0.0105 0.0010 -0.0601 0.0202 0.0062 0.0576 0.0694 0.3666 0.0299 0.9994 17 FE2 2py 0.0188 -0.0008 0.0494 -0.0282 -0.0085 -0.0766 -0.0697 -0.3593 -0.0845 -1.2637 18 FE2 2py 0.0243 -0.0069 0.0945 0.1085 0.0320 0.2640 0.1081 0.5283 1.2638 1.3147 19 FE2 2py -0.3837 -0.0014 -0.1839 0.1361 0.0370 -0.1271 0.1316 0.1890 -0.1118 0.3961 20 FE2 3d2- -0.0415 -0.0008 -0.0280 -0.0416 -0.0229 -0.0429 0.0502 0.0112 0.0344 0.0549 21 FE2 3d2- 0.1468 0.0020 0.0933 0.0919 0.0601 0.0838 -0.1956 -0.2159 -0.2276 -0.1344 22 FE2 3d2- -0.1485 0.0063 0.0335 -0.6371 -0.3053 0.3845 0.2899 0.4068 -0.2712 -0.4997 23 FE2 3d1- 0.0056 0.0011 0.0510 -0.0070 -0.0006 -0.0618 -0.0217 -0.0395 0.0002 -0.0166 24 FE2 3d1- -0.0446 -0.0024 -0.1481 0.0691 0.0175 0.2687 0.1149 0.3847 0.1947 0.0417 25 FE2 3d1- -0.0902 0.0171 0.4226 -0.3311 -0.1568 0.1447 0.0621 0.0167 0.6797 0.3715 26 FE2 4f3- -0.0003 0.0093 0.0001 0.0003 -0.0006 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 -0.0001 -0.0023 0.0007 0.0001 -0.0058 0.0035 0.0126 0.0138 0.0114 28 FE2 4f1- -0.0035 0.0000 0.0004 -0.0008 -0.0003 -0.0046 -0.0010 -0.0151 -0.0011 -0.0013 29 H23 1s -0.5322 0.0014 -0.8162 -0.4209 -0.1868 0.0762 0.3963 0.4125 0.0394 -0.1999 30 H23 1s 0.9482 0.0001 1.6263 0.9910 0.4713 0.5380 -0.8908 1.2682 0.0760 -0.3618 31 O1 2py 0.0010 -0.5726 0.0510 -0.0657 0.0730 0.7694 -0.0679 -0.1624 0.0047 -0.0063 32 O1 2py 0.0059 0.7666 -0.0378 0.0575 -0.0964 -1.2214 0.1070 0.1585 -0.0156 0.0191 33 O1 2py 0.0701 -0.5370 0.4226 0.2179 -0.0125 0.2323 -0.4109 -0.5648 -0.0215 0.0010 34 O1 3d2- 0.0157 0.0092 0.0049 0.0186 -0.0029 -0.0741 0.0014 -0.0055 -0.0056 -0.0728 35 O1 3d1- -0.0026 0.0034 0.0095 -0.0135 0.0056 0.0050 -0.0008 -0.0023 -0.0225 -0.3198 36 O23 1s 0.0395 0.0077 0.0644 0.0132 0.0052 -0.2050 -0.0105 -0.1163 0.0175 0.1649 37 O23 1s -0.3185 0.0133 -0.2307 -0.1372 -0.0436 -0.1030 -0.0173 -0.3281 0.0295 0.5510 38 O23 2px -0.2012 -0.9927 -0.1254 -0.2022 0.0835 -0.7761 0.0980 -0.4785 -0.0468 0.1491 39 O23 2px 0.0360 1.3170 -0.1275 0.1766 -0.1165 1.4529 -0.0431 1.2232 0.1134 -0.3707 40 O23 2px 0.2722 -0.9855 0.1063 0.2250 -0.1722 0.1174 0.0687 0.6528 0.0305 -0.1783 41 O23 2py -0.2906 0.5670 -0.2760 -0.1938 -0.1847 0.1955 -0.0136 -1.1747 -0.0708 0.2426 42 O23 2py 0.0046 -0.7603 -0.0859 0.0733 0.1555 0.0776 0.1881 2.4695 0.1686 -0.5988 43 O23 2py 0.6121 0.5328 0.9497 0.5974 0.4114 0.6460 -0.5451 -0.0617 -0.0216 -0.3163 44 O23 2pz -0.1900 -0.0033 -0.0174 0.1587 0.0359 -0.0035 0.2326 -0.1117 1.3910 0.0332 45 O23 2pz 0.0812 0.0030 -0.2682 -0.4834 -0.1282 0.0384 -0.4356 0.2007 -2.7262 -0.5347 46 O23 2pz -0.4770 0.0571 1.0142 -0.2898 -0.2421 -0.0493 0.4719 -0.1937 0.7968 -1.1618 47 O23 3d2- -0.0313 -0.0104 -0.0803 -0.0255 -0.0010 -0.0052 0.0470 0.1078 0.0049 0.0737 48 O23 3d1- 0.0547 -0.0012 0.0711 0.0347 0.0016 -0.0086 -0.0063 -0.0293 0.1736 -0.5257 49 O23 3d0 0.0650 0.0001 0.1033 0.0534 0.0251 0.0265 -0.0581 -0.0953 -0.0036 0.3579 50 O23 3d1+ 0.0374 0.0031 0.0309 0.0242 0.0276 -0.0101 0.0037 -0.0146 0.1247 0.0669 51 O23 3d2+ 0.0346 -0.0173 0.0551 0.0226 0.0276 -0.0831 -0.0203 -0.0690 -0.0102 -0.1488 52 N12 1s -0.0081 -0.0007 -0.0009 0.0164 0.0045 -0.0170 0.0097 -0.0211 -0.0114 0.0023 53 N12 2px 0.1715 -0.2172 -0.3122 0.9286 -0.6079 0.0811 -0.1100 -0.0590 -0.0480 -0.0191 54 N12 2px -0.0686 0.2280 0.5753 -0.7757 0.4381 -0.2682 0.0076 -0.0523 -0.1664 0.0132 55 N12 2py 0.1221 0.1133 -0.0953 -0.2358 0.6411 0.0046 -0.7594 0.0787 0.1565 0.0127 56 N12 2py 0.0635 -0.1163 0.3058 0.4299 -0.4307 -0.0916 0.7211 -0.2768 -0.1986 0.0008 57 N12 2pz 0.1312 0.0316 0.6996 -0.3876 -0.3266 0.0760 0.7216 0.0195 -0.0637 0.0036 58 N12 2pz 0.1112 -0.0373 -0.5181 0.6299 0.3916 0.1247 -0.6495 -0.0864 -0.2824 -0.0952 59 N3 2py -0.0954 -0.0730 0.1538 -0.3407 -0.6437 -0.0880 -0.5531 0.1123 0.1373 0.0236 60 N3 2py 0.0935 0.0655 -0.2938 0.4395 0.5462 0.1990 0.5586 -0.1125 0.0300 -0.0122 61 N45 1s 0.0165 0.0000 0.0087 -0.0030 0.0005 -0.0182 -0.0084 -0.0204 0.0065 -0.0013 62 N45 2px 0.0778 0.0697 0.0741 -0.0371 -0.2985 0.0802 -0.0765 -0.0101 0.0348 0.0464 63 N45 2px 0.0676 -0.0005 -0.0466 0.2388 0.3735 -0.2743 -0.0025 -0.1243 0.1556 0.1409 64 N45 2py -0.7526 -0.0151 0.3961 0.2151 0.2443 0.0779 -0.0730 0.0914 -0.1055 0.0644 65 N45 2py 0.8350 -0.0288 -0.3063 -0.2417 -0.2295 -0.1593 -0.0199 -0.2650 0.1132 -0.0774 66 N45 2pz -0.6315 0.0256 0.5081 0.1552 0.0642 -0.0704 -0.1665 -0.0327 -0.0459 -0.0669 67 N45 2pz 0.4038 -0.0254 -0.6644 -0.0188 -0.0056 -0.1144 0.1822 0.0840 -0.2865 -0.0475 68 N6 2py -0.3667 0.0455 0.0818 0.3554 -0.0463 -0.0195 -0.0313 0.0620 -0.0801 -0.0075 69 N6 2py 0.2972 0.0000 -0.0720 -0.5173 -0.0423 0.1474 0.0527 -0.0345 -0.0826 -0.1619 Orbital 51 52 Energy 2.2393 2.2432 1 FE1 2py 0.0002 -0.0107 2 FE1 2py 0.0018 -0.0846 3 FE1 2py -0.0023 0.0962 4 FE1 2py 0.0095 0.0321 5 FE1 2py 0.0035 0.0070 6 FE1 3d2- 0.0001 0.0115 7 FE1 3d2- -0.0008 -0.0576 8 FE1 3d2- -0.0037 -0.1197 9 FE1 3d1- 0.0000 -0.0445 10 FE1 3d1- -0.0015 0.0772 11 FE1 3d1- -0.0047 -0.1801 12 FE1 4f3- -0.0049 -0.0001 13 FE1 4f2- -0.0002 -0.0093 14 FE1 4f1- -0.0001 -0.0038 15 FE2 2py -0.0012 0.0033 16 FE2 2py -0.0100 0.0270 17 FE2 2py 0.0126 -0.0410 18 FE2 2py -0.0125 0.1982 19 FE2 2py -0.0034 0.0685 20 FE2 3d2- -0.0005 0.0195 21 FE2 3d2- 0.0010 -0.0830 22 FE2 3d2- 0.0023 -0.1953 23 FE2 3d1- 0.0002 0.0322 24 FE2 3d1- 0.0003 -0.0413 25 FE2 3d1- -0.0031 0.1932 26 FE2 4f3- -0.0063 0.0001 27 FE2 4f2- -0.0001 0.0133 28 FE2 4f1- -0.0001 -0.0058 29 H23 1s 0.0025 -0.0228 30 H23 1s -0.0024 -0.4767 31 O1 2py 0.0097 0.0083 32 O1 2py 0.0003 -0.0471 33 O1 2py -0.1156 0.0984 34 O1 3d2- 0.5744 -0.5386 35 O1 3d1- 0.0501 -0.0481 36 O23 1s 0.0095 1.3594 37 O23 1s 0.0116 2.0774 38 O23 2px 0.0152 -0.0336 39 O23 2px 0.0052 0.0344 40 O23 2px -0.2059 -0.2875 41 O23 2py -0.0124 -0.0433 42 O23 2py 0.0053 -0.0291 43 O23 2py 0.1157 -0.3135 44 O23 2pz -0.0003 -0.0064 45 O23 2pz 0.0042 -0.0304 46 O23 2pz 0.0117 -0.1225 47 O23 3d2- -0.5830 -0.6777 48 O23 3d1- -0.0413 -0.0700 49 O23 3d0 -0.0103 -0.6375 50 O23 3d1+ 0.0770 0.0276 51 O23 3d2+ -0.9982 -0.2140 52 N12 1s 0.0000 -0.0010 53 N12 2px -0.0115 -0.0030 54 N12 2px 0.0359 0.0282 55 N12 2py 0.0064 -0.0189 56 N12 2py -0.0200 0.0318 57 N12 2pz -0.0003 -0.0323 58 N12 2pz 0.0017 0.1195 59 N3 2py -0.0071 -0.0063 60 N3 2py 0.0207 -0.0101 61 N45 1s 0.0001 -0.0024 62 N45 2px -0.0165 -0.0016 63 N45 2px 0.0433 0.0490 64 N45 2py 0.0085 -0.0164 65 N45 2py -0.0251 0.0211 66 N45 2pz 0.0008 0.0272 67 N45 2pz 0.0003 -0.1086 68 N6 2py -0.0091 -0.0070 69 N6 2py 0.0264 -0.0320 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu -0.061854 0.003826 3124 u2dudu dudu 0.395768 0.156632 3125 u2dudu uddu 0.228679 0.052294 3132 u2dudu duud 0.228790 0.052345 3133 u2dudu udud 0.131823 0.017377 3135 u2dudu uudd 0.186105 0.034635 3299 u2uddu dudu 0.228441 0.052185 3300 u2uddu uddu 0.131995 0.017423 3307 u2uddu duud 0.132059 0.017440 3308 u2uddu udud 0.076089 0.005790 3310 u2uddu uudd 0.107421 0.011539 3544 uud2du dudu -0.098683 0.009738 3545 uud2du uddu -0.057022 0.003251 3552 uud2du duud -0.057050 0.003255 5133 u2duud dudu -0.228492 0.052209 5134 u2duud uddu -0.132029 0.017432 5135 u2duuu dddu -0.187115 0.035012 5144 u2duud duud -0.132090 0.017448 5145 u2duud udud -0.076567 0.005862 5146 u2duuu ddud -0.108025 0.011669 5149 u2duud uudd -0.107610 0.011580 5150 u2duuu dudd -0.152770 0.023339 5151 u2duuu uddd -0.118223 0.013977 5388 u2udud dudu -0.132209 0.017479 5389 u2udud uddu -0.076394 0.005836 5390 u2uduu dddu -0.107746 0.011609 5399 u2udud duud -0.076429 0.005841 5401 u2uduu ddud -0.062204 0.003869 5404 u2udud uudd -0.062265 0.003877 5405 u2uduu dudd -0.087997 0.007743 5406 u2uduu uddd -0.068083 0.004635 5745 uud2ud dudu 0.057523 0.003309 5949 u2uudd dudu -0.186615 0.034825 5950 u2uudd uddu -0.107844 0.011630 5951 u2uudu dddu -0.152641 0.023299 5960 u2uudd duud -0.107880 0.011638 5961 u2uudd udud -0.062315 0.003883 5962 u2uudu ddud -0.088042 0.007751 5965 u2uudd uudd -0.087819 0.007712 5966 u2uudu dudd -0.124605 0.015527 5967 u2uudu uddd -0.096384 0.009290 8344 ududu2 dudu 0.123736 0.015311 8345 ududu2 uddu 0.071485 0.005110 8355 ududu2 duud 0.071519 0.005115 8359 ududu2 uudd 0.058245 0.003392 8446 uuddu2 dudu -0.065708 0.004317 9211 uduud2 dudu 0.071423 0.005101 9466 uuudd2 dudu -0.056563 0.003199 11497 u2uuud dddu 0.118377 0.014013 11500 u2uuud ddud 0.068485 0.004690 11502 u2uuud dudd 0.096707 0.009352 11503 u2uuud uddd 0.074919 0.005613 11504 u2uuuu dddd 0.091904 0.008446 11785 uduuu2 dddu 0.058479 0.003420 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.21 0.82 Integral section 0.00 0.00 Orbital transfm. 17.91 18.46 3-part. density 1156.36 1159.03 Integral section 0.94 1.51 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 490 494 Cond nr: .30E+10 .23E+10 CPU sec: 1275.3 1280.6 2555.9 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .22E+08 .15E+06 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .18E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .40E+10 .56E+09 CPU sec: 1321.8 1193.1 2514.9 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .24E+08 .55E+07 CPU sec: 2.9 2.1 5.0 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .11E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .11E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .28E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.3 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2600.2 2476.0 5076.2 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916094 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002057-0.050122-0.008355-0.168799-0.151318-0.067826-0.248548-0.753979-1.446891 0.010669 2 0.001993-0.050248-0.008465-0.168742-0.151542-0.067984-0.248953-0.754210-1.448150 0.002404 3 0.001985-0.050229-0.008470-0.168764-0.151510-0.067990-0.248958-0.754183-1.448119 0.000568 4 0.001990-0.050231-0.008469-0.168769-0.151519-0.067992-0.248955-0.754189-1.448132 0.000890 5 0.001988-0.050221-0.008471-0.168783-0.151505-0.067996-0.248957-0.754177-1.448123 0.000026 6 0.001988-0.050221-0.008471-0.168783-0.151505-0.067996-0.248956-0.754177-1.448121 0.000009 7 0.001988-0.050221-0.008471-0.168783-0.151505-0.067996-0.248956-0.754177-1.448121 0.000008 8 0.001988-0.050221-0.008471-0.168783-0.151505-0.067996-0.248956-0.754177-1.448120 0.000011 9 0.001988-0.050221-0.008471-0.168783-0.151505-0.067996-0.248956-0.754177-1.448121 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00051712 0.00147091 0.00198803 VJTIP 0.00006833 0.00005959 0.00012792 VJTIM -0.01468051 -0.03566856 -0.05034908 ATVX -0.00605569 -0.00241557 -0.00847126 AIVX -0.10027398 -0.06850853 -0.16878251 VJAIP -0.04268646 -0.03815410 -0.08084056 VJAIM -0.03662046 -0.03404371 -0.07066417 BVATP -0.00591339 -0.00056340 -0.00647679 BVATM -0.02184085 -0.03967792 -0.06151877 BJATP -0.08053721 -0.03668920 -0.11722642 BJATM -0.08373395 -0.04799599 -0.13172994 BJAIP -0.30857738 -0.18026365 -0.48884103 BJAIM -0.12655244 -0.13878350 -0.26533595 Summed: -0.82688689 -0.62123363 -1.44812052 Reference energy: -303.6242423346 E2 (Non-variational): -1.4481205196 Shift correction: -0.0249114906 E2 (Variational): -1.4730320102 Total energy: -305.0972743448 Residual norm: 0.0000000278 Reference weight: 0.73257 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0764668168 One Inactive Excited: -0.4157508362 Two Inactive Excited: -0.9559028666 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.31924448 0.00006489 0.00008216 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.31355524 0.00006747 0.00008357 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.28783139 -0.00002181 -0.00002789 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.26596941 -0.00000671 -0.00000968 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.26372833 -0.00001070 -0.00001310 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.24686353 -0.00000354 -0.00000487 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.23426078 -0.00002512 -0.00002850 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.22375175 -0.00000298 -0.00000455 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.22196985 -0.00000805 -0.00001075 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.21676683 0.00001137 0.00001631 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.21492036 -0.00001597 -0.00001716 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.20376725 0.00002251 0.00003396 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.19718788 0.00000053 -0.00000013 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.19299300 0.00001883 0.00002657 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.18757400 -0.00000117 -0.00000212 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.18448252 0.00000241 0.00000051 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.18141489 -0.00000964 -0.00000924 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.17069552 0.00000981 0.00001180 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.16301199 0.00006753 0.00006377 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.14501523 -0.00001319 -0.00001043 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.13734407 0.00001135 0.00000870 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.05679629 0.00001221 0.00000597 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.04313606 0.00005016 0.00001567 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.03963261 0.00000574 -0.00000075 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.03590557 0.00000838 0.00000160 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.02959500 0.00007394 0.00001603 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.02759771 0.00007512 0.00001560 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.02526341 0.00005888 0.00001060 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.01852990 -0.00016933 -0.00002271 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.01661398 -0.00001904 -0.00000253 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.01439037 0.00004419 0.00000476 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.01392168 -0.00000465 -0.00000094 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.01001625 0.00000680 0.00000070 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.00917336 -0.00004178 -0.00000268 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.00852170 0.00002151 0.00000117 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.00634481 -0.00005542 -0.00000234 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.00445174 0.00001717 0.00000066 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.00272679 0.00004781 0.00000101 0.00000000 VJTU 1 Mu1.0039 In1.007 0.00006300 0.00005071 -0.00000002 0.00000000 VJTU 1 Mu1.0040 In1.007 0.00155144 -0.00002265 0.00000027 0.00000000 VJTU 1 Mu1.0041 In1.007 0.00374936 -0.00000743 0.00000019 0.00000000 VJTU 1 Mu1.0042 In1.007 0.00718047 -0.00008692 0.00000453 0.00000000 VJTU 1 Mu1.0043 In1.007 0.01134718 -0.00013833 0.00001205 0.00000000 VJTU 1 Mu1.0044 In1.007 0.01453332 -0.00004434 0.00000523 0.00000000 VJTU 1 Mu1.0045 In1.007 0.01690220 0.00015690 -0.00001835 0.00000000 VJTU 1 Mu1.0046 In1.007 0.01772710 -0.00003433 0.00000339 0.00000000 VJTU 1 Mu1.0047 In1.007 0.02162395 -0.00005183 0.00000722 0.00000000 VJTU 1 Mu1.0048 In1.007 0.02342886 -0.00005075 0.00000675 0.00000000 VJTU 1 Mu1.0049 In1.007 0.02514544 0.00021090 -0.00003569 -0.00000001 VJTU 1 Mu1.0050 In1.007 0.02676975 0.00006953 -0.00001138 0.00000000 VJTU 1 Mu1.0051 In1.007 0.03165731 -0.00004447 0.00000791 0.00000000 VJTU 1 Mu1.0052 In1.007 0.03226580 -0.00006325 0.00001324 0.00000000 VJTU 1 Mu1.0053 In1.007 0.03362849 -0.00006495 0.00001363 0.00000000 VJTU 1 Mu1.0054 In1.007 0.03422818 -0.00014521 0.00003386 0.00000000 VJTU 1 Mu1.0055 In1.007 0.03454129 -0.00043439 0.00010025 -0.00000004 VJTU 1 Mu1.0056 In1.007 0.03577450 0.00006043 -0.00001491 0.00000000 VJTU 1 Mu1.0057 In1.007 0.03606360 -0.00017412 0.00004144 -0.00000001 VJTU 1 Mu1.0058 In1.007 0.03638678 -0.00011857 0.00002936 0.00000000 VJTU 1 Mu1.0059 In1.007 0.03848665 -0.00021833 0.00005542 -0.00000001 VJTU 1 Mu1.0060 In1.007 0.03935699 0.00043767 -0.00011456 -0.00000005 VJTU 1 Mu1.0061 In1.007 0.03970422 -0.00055878 0.00014792 -0.00000008 VJTU 1 Mu1.0062 In1.007 0.04049808 0.00061035 -0.00016385 -0.00000010 VJTU 1 Mu1.0063 In1.007 0.04109292 -0.00003346 0.00000929 0.00000000 VJTU 1 Mu1.0064 In1.007 0.04164049 -0.00004662 0.00001275 0.00000000 VJTU 1 Mu1.0065 In1.007 0.04388224 0.00011134 -0.00003208 0.00000000 VJTU 1 Mu1.0066 In1.007 0.04479212 -0.00005471 0.00001647 0.00000000 VJTU 1 Mu1.0067 In1.007 0.04661594 -0.00004980 0.00001464 0.00000000 VJTU 1 Mu1.0068 In1.007 0.04858214 0.00000272 -0.00000039 0.00000000 VJTU 1 Mu1.0069 In1.007 0.05130284 -0.00007297 0.00002594 0.00000000 VJTU 1 Mu1.0070 In1.007 0.05161483 0.00009327 -0.00003135 0.00000000 VJTU 1 Mu1.0071 In1.007 0.05370271 0.00004450 -0.00001505 0.00000000 VJTU 1 Mu1.0072 In1.007 0.05427914 -0.00001048 0.00000532 0.00000000 VJTU 1 Mu1.0073 In1.007 0.05513901 0.00008872 -0.00003186 0.00000000 VJTU 1 Mu1.0074 In1.007 0.05569742 0.00012475 -0.00004615 -0.00000001 VJTU 1 Mu1.0075 In1.007 0.05645394 0.00002676 -0.00001156 0.00000000 VJTU 1 Mu1.0076 In1.007 0.05834473 -0.00002478 0.00000845 0.00000000 VJTU 1 Mu1.0077 In1.007 0.06194776 -0.00005109 0.00001873 0.00000000 VJTU 1 Mu1.0078 In1.007 0.06338461 -0.00001229 0.00000530 0.00000000 VJTU 1 Mu1.0079 In1.007 0.06461788 0.00001150 -0.00000545 0.00000000 VJTU 1 Mu1.0080 In1.007 0.06559142 0.00001748 -0.00000568 0.00000000 VJTU 1 Mu1.0081 In1.007 0.06605716 -0.00000491 0.00000284 0.00000000 VJTU 1 Mu1.0082 In1.007 0.06632613 -0.00001851 0.00001073 0.00000000 VJTU 1 Mu1.0083 In1.007 0.06752038 0.00002830 -0.00001106 0.00000000 VJTU 1 Mu1.0084 In1.007 0.06859202 -0.00011329 0.00004924 -0.00000001 VJTU 1 Mu1.0085 In1.007 0.06980065 0.00002523 -0.00001200 0.00000000 VJTU 1 Mu1.0086 In1.007 0.07118053 -0.00004822 0.00002325 0.00000000 VJTU 1 Mu1.0087 In1.007 0.07149301 0.00006927 -0.00003168 0.00000000 VJTU 1 Mu1.0088 In1.007 0.07187275 -0.00000154 0.00000126 0.00000000 VJTU 1 Mu1.0089 In1.007 0.07286688 -0.00002331 0.00000975 0.00000000 VJTU 1 Mu1.0090 In1.007 0.07561462 -0.00015535 0.00007188 -0.00000001 VJTU 1 Mu1.0091 In1.007 0.07744240 -0.00002910 0.00001122 0.00000000 VJTU 1 Mu1.0092 In1.007 0.07802336 0.00001011 -0.00000109 0.00000000 VJTU 1 Mu1.0093 In1.007 0.07976754 0.00002160 -0.00000998 0.00000000 VJTU 1 Mu1.0094 In1.007 0.08154486 -0.00000048 -0.00000047 0.00000000 VJTU 1 Mu1.0095 In1.007 0.08281376 0.00004040 -0.00002045 0.00000000 VJTU 1 Mu1.0096 In1.007 0.08420130 -0.00000175 0.00000035 0.00000000 VJTU 1 Mu1.0097 In1.007 0.08519391 -0.00001769 0.00000532 0.00000000 VJTU 1 Mu1.0098 In1.007 0.08630690 0.00007659 -0.00005200 0.00000000 VJTU 1 Mu1.0099 In1.007 0.08884645 0.00004146 -0.00002110 0.00000000 VJTU 1 Mu1.0100 In1.007 0.08907297 -0.00002174 0.00001341 0.00000000 VJTU 1 Mu1.0101 In1.007 0.09068689 0.00000198 0.00000682 0.00000000 VJTU 1 Mu1.0102 In1.007 0.09204327 -0.00004122 0.00003270 0.00000000 VJTU 1 Mu1.0103 In1.007 0.09247882 0.00002217 -0.00001317 0.00000000 VJTU 1 Mu1.0104 In1.007 0.09429134 -0.00004296 0.00002564 0.00000000 VJTU 1 Mu1.0105 In1.007 0.09507751 -0.00002078 0.00001298 0.00000000 VJTU 1 Mu1.0106 In1.007 0.09742115 0.00002495 -0.00001800 0.00000000 VJTU 1 Mu1.0107 In1.007 0.09865841 0.00000298 -0.00000120 0.00000000 VJTU 1 Mu1.0108 In1.007 0.09982361 -0.00001810 0.00001424 0.00000000 VJTU 1 Mu1.0109 In1.007 0.10146727 0.00000837 -0.00000728 0.00000000 VJTU 1 Mu1.0110 In1.007 0.10309901 0.00001250 -0.00000938 0.00000000 VJTU 1 Mu1.0111 In1.007 0.10661633 -0.00001568 0.00001271 0.00000000 VJTU 1 Mu1.0112 In1.007 0.10821846 -0.00003484 0.00002609 0.00000000 VJTU 1 Mu1.0113 In1.007 0.10964156 0.00002013 -0.00001320 0.00000000 VJTU 1 Mu1.0114 In1.007 0.11061634 0.00000524 -0.00000394 0.00000000 VJTU 1 Mu1.0115 In1.007 0.11339644 0.00003570 -0.00002402 0.00000000 VJTU 1 Mu1.0116 In1.007 0.11470252 0.00001626 -0.00001147 0.00000000 VJTU 1 Mu1.0117 In1.007 0.11590654 0.00008447 -0.00006266 -0.00000001 VJTU 1 Mu1.0118 In1.007 0.11659602 0.00001168 -0.00001034 0.00000000 VJTU 1 Mu1.0119 In1.007 0.11790550 -0.00005176 0.00003879 0.00000000 VJTU 1 Mu1.0120 In1.007 0.11938362 -0.00000926 0.00001109 0.00000000 VJTU 1 Mu1.0121 In1.007 0.12120956 -0.00001249 0.00001453 0.00000000 VJTU 1 Mu1.0122 In1.007 0.12345012 -0.00002605 0.00002702 0.00000000 VJTU 1 Mu1.0123 In1.007 0.12550538 -0.00001582 0.00001692 0.00000000 VJTU 1 Mu1.0124 In1.007 0.12961555 0.00000556 -0.00000544 0.00000000 VJTU 1 Mu1.0125 In1.007 0.13276796 0.00000662 -0.00000657 0.00000000 VJTU 1 Mu1.0126 In1.007 0.13370087 -0.00001733 0.00001849 0.00000000 VJTU 1 Mu1.0127 In1.007 0.13402611 -0.00006191 0.00004539 0.00000000 VJTU 1 Mu1.0128 In1.007 0.13591099 0.00004415 -0.00004009 0.00000000 VJTU 1 Mu1.0129 In1.007 0.13683404 0.00004790 -0.00004520 0.00000000 VJTU 1 Mu1.0130 In1.007 0.13781576 0.00002229 -0.00001281 0.00000000 VJTU 1 Mu1.0131 In1.007 0.13922597 -0.00001558 0.00001160 0.00000000 VJTU 1 Mu1.0132 In1.007 0.14048863 0.00001304 -0.00000714 0.00000000 VJTU 1 Mu1.0133 In1.007 0.14162382 -0.00000183 -0.00000411 0.00000000 VJTU 1 Mu1.0134 In1.007 0.14259033 0.00003437 -0.00002999 0.00000000 VJTU 1 Mu1.0135 In1.007 0.14388560 -0.00002401 0.00001967 0.00000000 VJTU 1 Mu1.0136 In1.007 0.15241828 0.00001921 -0.00001842 0.00000000 VJTU 1 Mu1.0137 In1.007 0.15386043 0.00001873 -0.00002668 0.00000000 VJTU 1 Mu1.0138 In1.007 0.15777984 -0.00000190 0.00000392 0.00000000 VJTU 1 Mu1.0139 In1.007 0.15870288 0.00002467 -0.00002848 0.00000000 VJTU 1 Mu1.0140 In1.007 0.16216278 0.00000881 -0.00001467 0.00000000 VJTU 1 Mu1.0141 In1.007 0.16938752 0.00000243 -0.00001151 0.00000000 VJTU 1 Mu1.0142 In1.007 0.17117965 0.00000305 -0.00000230 0.00000000 VJTU 1 Mu1.0143 In1.007 0.17241475 0.00001679 -0.00001115 0.00000000 VJTU 1 Mu1.0144 In1.007 0.17686940 -0.00002664 0.00001900 0.00000000 VJTU 1 Mu1.0145 In1.007 0.18073142 0.00000838 0.00000115 0.00000000 VJTU 1 Mu1.0146 In1.007 0.18315808 -0.00003142 0.00002034 0.00000000 VJTU 1 Mu1.0147 In1.007 0.18571531 0.00002874 -0.00003365 0.00000000 VJTU 1 Mu1.0148 In1.007 0.18883801 -0.00004607 0.00005102 0.00000000 VJTU 1 Mu1.0149 In1.007 0.19003034 -0.00001595 0.00001549 0.00000000 VJTU 1 Mu1.0150 In1.007 0.19141910 -0.00001035 0.00001130 0.00000000 VJTU 1 Mu1.0151 In1.007 0.19611010 0.00004142 -0.00004775 0.00000000 VJTU 1 Mu1.0152 In1.007 0.19718559 0.00001873 -0.00002966 0.00000000 VJTU 1 Mu1.0153 In1.007 0.20140580 0.00001073 -0.00001206 0.00000000 VJTU 1 Mu1.0154 In1.007 0.20349544 0.00001446 -0.00001724 0.00000000 VJTU 1 Mu1.0155 In1.007 0.21040854 0.00003058 -0.00003830 0.00000000 VJTU 1 Mu1.0156 In1.007 0.21418106 0.00000802 -0.00001266 0.00000000 VJTU 1 Mu1.0157 In1.007 0.21504804 0.00001333 -0.00001023 0.00000000 VJTU 1 Mu1.0158 In1.007 0.21705561 0.00000023 -0.00000399 0.00000000 VJTU 1 Mu1.0159 In1.007 0.21964264 -0.00002671 0.00003331 0.00000000 VJTU 1 Mu1.0160 In1.007 0.22034353 -0.00003260 0.00004723 0.00000000 VJTU 1 Mu1.0161 In1.007 0.22699694 0.00000272 -0.00000670 0.00000000 VJTU 1 Mu1.0162 In1.007 0.23232112 0.00000212 0.00000685 0.00000000 VJTU 1 Mu1.0163 In1.007 0.23413534 0.00000867 -0.00000310 0.00000000 VJTU 1 Mu1.0164 In1.007 0.23844091 0.00000636 -0.00000740 0.00000000 VJTU 1 Mu1.0165 In1.007 0.24394439 -0.00002291 0.00001632 0.00000000 VJTU 1 Mu1.0166 In1.007 0.24661823 -0.00001224 0.00001253 0.00000000 VJTU 1 Mu1.0167 In1.007 0.25634409 0.00000561 -0.00000473 0.00000000 VJTU 1 Mu1.0168 In1.007 0.25910669 -0.00002615 0.00003614 0.00000000 VJTU 1 Mu1.0169 In1.007 0.26051770 -0.00003630 0.00005127 0.00000000 VJTU 1 Mu1.0170 In1.007 0.26122068 0.00002221 -0.00003559 0.00000000 VJTU 1 Mu1.0171 In1.007 0.26877712 0.00001002 -0.00000417 0.00000000 VJTU 1 Mu1.0172 In1.007 0.27277246 -0.00001630 0.00001880 0.00000000 VJTU 1 Mu1.0173 In1.007 0.27613386 0.00003580 -0.00004759 0.00000000 VJTU 1 Mu1.0174 In1.007 0.27911172 0.00001960 -0.00001660 0.00000000 VJTU 1 Mu1.0175 In1.007 0.28102797 -0.00000260 0.00000920 0.00000000 VJTU 1 Mu1.0176 In1.007 0.28330245 0.00006515 -0.00008767 -0.00000001 VJTU 1 Mu1.0177 In1.007 0.28540978 -0.00003019 0.00003842 0.00000000 VJTU 1 Mu1.0178 In1.007 0.28868859 0.00003301 -0.00004209 0.00000000 VJTU 1 Mu1.0179 In1.007 0.28937813 0.00001328 -0.00001407 0.00000000 VJTU 1 Mu1.0180 In1.007 0.29149417 -0.00007888 0.00010419 -0.00000001 VJTU 1 Mu1.0181 In1.007 0.29454226 -0.00003735 0.00004526 0.00000000 VJTU 1 Mu1.0182 In1.007 0.29645414 -0.00002649 0.00002853 0.00000000 VJTU 1 Mu1.0183 In1.007 0.29686273 0.00001628 -0.00005702 0.00000000 VJTU 1 Mu1.0184 In1.007 0.29735430 0.00007542 -0.00009693 -0.00000001 VJTU 1 Mu1.0185 In1.007 0.29922482 0.00001896 -0.00001420 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.34348065 -0.00000044 -0.00000023 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.33779140 -0.00004174 -0.00005451 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.31206755 0.00000019 -0.00000156 0.00000000 VJTU 1 Mu1.0004 In1.008 -0.29020557 -0.00000155 0.00000371 0.00000000 VJTU 1 Mu1.0005 In1.008 -0.28796449 -0.00000649 -0.00000682 0.00000000 VJTU 1 Mu1.0006 In1.008 -0.27109969 0.00000877 0.00001187 0.00000000 VJTU 1 Mu1.0007 In1.008 -0.25849694 0.00001260 0.00001713 0.00000000 VJTU 1 Mu1.0008 In1.008 -0.24798791 0.00000192 0.00000088 0.00000000 VJTU 1 Mu1.0009 In1.008 -0.24620601 -0.00000361 -0.00000395 0.00000000 VJTU 1 Mu1.0010 In1.008 -0.24100300 -0.00000037 0.00000485 0.00000000 VJTU 1 Mu1.0011 In1.008 -0.23915652 -0.00000370 -0.00000307 0.00000000 VJTU 1 Mu1.0012 In1.008 -0.22800341 0.00002219 0.00002699 0.00000000 VJTU 1 Mu1.0013 In1.008 -0.22142404 -0.00000734 -0.00000629 0.00000000 VJTU 1 Mu1.0014 In1.008 -0.21722916 -0.00000280 -0.00000276 0.00000000 VJTU 1 Mu1.0015 In1.008 -0.21181016 0.00002063 0.00002201 0.00000000 VJTU 1 Mu1.0016 In1.008 -0.20871868 -0.00001900 -0.00002008 0.00000000 VJTU 1 Mu1.0017 In1.008 -0.20565105 -0.00000012 0.00000148 0.00000000 VJTU 1 Mu1.0018 In1.008 -0.19493168 0.00001630 0.00001607 0.00000000 VJTU 1 Mu1.0019 In1.008 -0.18724815 -0.00000580 -0.00000530 0.00000000 VJTU 1 Mu1.0020 In1.008 -0.16925139 -0.00000594 -0.00000670 0.00000000 VJTU 1 Mu1.0021 In1.008 -0.16158023 0.00000286 0.00000161 0.00000000 VJTU 1 Mu1.0022 In1.008 -0.08103245 -0.00001969 -0.00001352 0.00000000 VJTU 1 Mu1.0023 In1.008 -0.06737222 -0.00008138 -0.00003567 0.00000000 VJTU 1 Mu1.0024 In1.008 -0.06386877 -0.00000541 0.00000345 0.00000000 VJTU 1 Mu1.0025 In1.008 -0.06014173 -0.00003921 -0.00001415 0.00000000 VJTU 1 Mu1.0026 In1.008 -0.05383116 -0.00002353 -0.00000982 0.00000000 VJTU 1 Mu1.0027 In1.008 -0.05183387 -0.00002553 -0.00001151 0.00000000 VJTU 1 Mu1.0028 In1.008 -0.04949957 -0.00000233 -0.00000162 0.00000000 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0.29533298 0.00041263 -0.00056699 -0.00000023 VJTIP 2 Mu2.0001 In2.003 In1.014 -0.10455364 0.00003701 0.00002215 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.014 -0.09739377 -0.00002382 -0.00001353 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.08424092 -0.00013049 -0.00007174 0.00000001 VJTIP 2 Mu2.0004 In2.003 In1.014 -0.06048187 0.00002409 0.00002041 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.014 -0.05156786 -0.00012541 -0.00004231 0.00000001 VJTIP 2 Mu2.0006 In2.003 In1.014 -0.04729180 -0.00005557 -0.00001739 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.04204224 -0.00000044 0.00000009 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 -0.03664444 0.00016669 0.00003873 0.00000001 VJTIP 2 Mu2.0009 In2.003 In1.014 -0.01372474 -0.00007879 -0.00001220 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 -0.00121244 0.00024686 0.00000202 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.00796241 0.00005724 -0.00000408 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.014 0.04217113 0.00002875 -0.00001029 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.014 0.16262786 0.00003846 -0.00003541 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.014 0.20441903 -0.00005046 0.00005019 0.00000000 VJTIP 2 Mu2.0015 In2.003 In1.014 0.23425414 0.00005504 -0.00006061 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.014 0.23628404 -0.00032931 0.00043015 -0.00000014 VJTIP 2 Mu2.0017 In2.003 In1.014 0.25211697 -0.00047018 0.00063640 -0.00000030 VJTIP 2 Mu2.0018 In2.003 In1.014 0.26525918 0.00123058 -0.00168578 -0.00000207 VJTIP 2 Mu2.0019 In2.003 In1.014 0.28330654 -0.00076937 0.00106240 -0.00000082 VJTIP 2 Mu2.0020 In2.003 In1.014 0.28487331 -0.00000511 0.00001073 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.014 0.28958422 0.00013717 -0.00025268 -0.00000003 VJTIP 2 Mu2.0001 In2.003 In1.015 -0.11677465 0.00002488 0.00002039 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.015 -0.10961478 0.00001611 0.00000951 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.015 -0.09646194 0.00006354 0.00003720 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.015 -0.07270289 -0.00002857 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In1.015 0.23989595 -0.00066302 0.00081504 -0.00000054 VJTIP 2 Mu2.0018 In2.003 In1.015 0.25303817 -0.00059293 0.00079607 -0.00000047 VJTIP 2 Mu2.0019 In2.003 In1.015 0.27108553 0.00014578 -0.00019941 -0.00000003 VJTIP 2 Mu2.0020 In2.003 In1.015 0.27265230 -0.00004839 0.00007307 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.015 0.27736321 -0.00038328 0.00051924 -0.00000020 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.14558470 0.00000746 -0.00000097 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.13842483 -0.00003766 -0.00003323 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.12527198 0.00006320 0.00004978 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.10151294 -0.00003482 -0.00003718 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.09259892 0.00004906 0.00003241 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.08832286 0.00005201 0.00003199 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.08307330 -0.00001142 -0.00001427 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.07767550 -0.00001379 -0.00000544 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 -0.05475580 0.00005497 0.00002740 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 -0.04224350 -0.00000845 0.00000903 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 -0.03306865 -0.00007503 -0.00002055 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 0.00114007 -0.00002208 0.00000024 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.12159680 0.00006380 -0.00006099 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.16338797 -0.00014818 0.00013010 -0.00000002 VJTIP 2 Mu2.0015 In2.003 In1.016 0.19322308 -0.00005670 0.00005679 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.016 0.19525298 0.00004956 -0.00006468 0.00000000 VJTIP 2 Mu2.0017 In2.003 In1.016 0.21108590 0.00002839 -0.00001566 0.00000000 VJTIP 2 Mu2.0018 In2.003 In1.016 0.22422812 -0.00053845 0.00068117 -0.00000037 VJTIP 2 Mu2.0019 In2.003 In1.016 0.24227548 0.00011074 -0.00014832 -0.00000002 VJTIP 2 Mu2.0020 In2.003 In1.016 0.24384225 -0.00006836 0.00010885 -0.00000001 VJTIP 2 Mu2.0021 In2.003 In1.016 0.24855316 0.00025741 -0.00032709 -0.00000008 VJTIP 2 Mu2.0022 In2.003 In1.016 0.27640508 -0.00033483 0.00046315 -0.00000016 VJTIP 2 Mu2.0023 In2.003 In1.016 0.29311534 0.00038928 -0.00055156 -0.00000021 VJTIP 2 Mu2.0024 In2.003 In1.016 0.29520819 0.00025920 -0.00032515 -0.00000008 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.15874251 0.00003141 0.00002413 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.15158264 -0.00003078 -0.00002468 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.13842979 -0.00007257 -0.00005401 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.11467074 0.00001532 0.00001293 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.017 -0.10575673 -0.00005851 -0.00003752 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.017 -0.10148067 -0.00001135 -0.00000838 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.017 -0.09623111 -0.00000537 -0.00000145 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.017 -0.09083331 0.00007186 0.00004297 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.017 -0.06791361 -0.00007140 -0.00002173 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.017 -0.05540131 0.00015703 0.00005370 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.017 -0.04622646 0.00000643 0.00000464 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.017 -0.01201774 0.00000412 0.00000094 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.017 0.10843899 0.00005476 -0.00003960 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.017 0.15023016 -0.00017709 0.00017038 -0.00000003 VJTIP 2 Mu2.0015 In2.003 In1.017 0.18006527 -0.00000369 0.00000426 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.017 0.18209517 -0.00018307 0.00020923 -0.00000004 VJTIP 2 Mu2.0017 In2.003 In1.017 0.19792809 -0.00019746 0.00026168 -0.00000005 VJTIP 2 Mu2.0018 In2.003 In1.017 0.21107031 0.00056122 -0.00069156 -0.00000039 VJTIP 2 Mu2.0019 In2.003 In1.017 0.22911767 -0.00037512 0.00050036 -0.00000019 VJTIP 2 Mu2.0020 In2.003 In1.017 0.23068444 -0.00005313 0.00007657 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.017 0.23539535 0.00012741 -0.00017019 -0.00000002 VJTIP 2 Mu2.0022 In2.003 In1.017 0.26324727 0.00021524 -0.00027647 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0.00008619 -0.00008257 -0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.007 0.20184404 -0.00004309 0.00005160 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 0.03088312 0.00000629 -0.00000086 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 0.03804299 -0.00000973 0.00000085 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 0.05119583 0.00003444 -0.00000760 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 0.07495488 -0.00001864 0.00000879 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.008 0.08386890 0.00001841 -0.00001128 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.008 0.08814495 0.00000425 -0.00000513 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.008 0.09339451 0.00001550 -0.00000294 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.008 0.09879231 -0.00000182 0.00001835 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.008 0.12171201 0.00009321 -0.00005283 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.008 0.13422432 -0.00007876 0.00004442 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.008 0.14339916 0.00002540 -0.00001998 0.00000000 VJTIP 2 Mu2.0012 In2.004 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0.00000003 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.75311430 0.00008014 0.00007435 0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.015 -0.71890558 0.00004946 0.00003579 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.015 -0.59844885 -0.00022954 -0.00026033 0.00000006 VJTIP 2 Mu2.0014 In2.006 In1.015 -0.55665769 -0.00043020 -0.00060292 0.00000026 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.52682257 -0.00041170 -0.00059417 0.00000024 VJTIP 2 Mu2.0016 In2.006 In1.015 -0.52479267 -0.00018324 -0.00025447 0.00000005 VJTIP 2 Mu2.0017 In2.006 In1.015 -0.50895975 -0.00172483 -0.00220562 0.00000380 VJTIP 2 Mu2.0018 In2.006 In1.015 -0.49581753 -0.00043167 -0.00056760 0.00000025 VJTIP 2 Mu2.0019 In2.006 In1.015 -0.47777017 -0.00067305 -0.00092604 0.00000062 VJTIP 2 Mu2.0020 In2.006 In1.015 -0.47620340 0.00015924 0.00020394 0.00000003 VJTIP 2 Mu2.0021 In2.006 In1.015 -0.47149249 -0.00137650 -0.00200709 0.00000276 VJTIP 2 Mu2.0022 In2.006 In1.015 -0.44364057 0.00011409 0.00026145 0.00000003 VJTIP 2 Mu2.0023 In2.006 In1.015 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In1.017 -0.64041671 0.00005821 0.00005515 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.017 -0.59862554 -0.00059276 -0.00080532 0.00000048 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.56879043 -0.00013334 -0.00017048 0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.56676053 -0.00000504 0.00000193 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.55092760 -0.00025750 -0.00039902 0.00000010 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.53778539 0.00052958 0.00069123 0.00000037 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.51973802 0.00021166 0.00018340 0.00000004 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.51817126 0.00103667 0.00146389 0.00000152 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.51346035 0.00012098 0.00027978 0.00000003 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.48560843 -0.00010083 -0.00021691 0.00000002 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.46889817 0.00085569 0.00108404 0.00000093 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.46680532 0.00090178 0.00143912 0.00000130 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.08997952 0.00002251 0.00002227 0.00000000 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In1.008 -0.05170428 0.00006107 0.00002473 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.04630648 -0.00010140 -0.00002096 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 -0.02338679 -0.00007128 -0.00000866 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 -0.01087448 -0.00000256 -0.00000038 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 -0.00169963 0.00010779 0.00000149 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.03250909 0.00009665 -0.00001933 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.008 0.15296582 -0.00000096 -0.00002028 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.008 0.19475698 -0.00012037 0.00012346 -0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.008 0.22459210 -0.00017319 0.00024272 -0.00000004 VJTIP 2 Mu2.0016 In2.007 In1.008 0.22662200 0.00005608 -0.00004852 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.008 0.24245492 -0.00011552 0.00011957 -0.00000001 VJTIP 2 Mu2.0018 In2.007 In1.008 0.25559714 0.00128994 -0.00172673 -0.00000223 VJTIP 2 Mu2.0019 In2.007 In1.008 0.27364450 -0.00007807 0.00012294 -0.00000001 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In1.008 0.11877798 -0.00000046 -0.00000981 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.008 0.16056914 0.00001979 -0.00002297 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.008 0.19040425 -0.00001219 0.00003005 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.008 0.19243416 0.00003586 -0.00003368 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.008 0.20826708 0.00004091 -0.00006802 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.008 0.22140929 0.00081718 -0.00100823 -0.00000082 VJTIP 2 Mu2.0019 In2.008 In1.008 0.23945666 -0.00008758 0.00014588 -0.00000001 VJTIP 2 Mu2.0020 In2.008 In1.008 0.24102342 -0.00058375 0.00082451 -0.00000048 VJTIP 2 Mu2.0021 In2.008 In1.008 0.24573433 -0.00002074 0.00005030 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.008 0.27358625 0.00015620 -0.00024927 -0.00000004 VJTIP 2 Mu2.0023 In2.008 In1.008 0.29029652 -0.00018870 0.00031853 -0.00000006 VJTIP 2 Mu2.0024 In2.008 In1.008 0.29238936 -0.00007029 0.00011097 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.70133520 -0.00001556 -0.00001508 0.00000000 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0.00000459 0.00001271 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.009 -0.36252742 0.00002566 0.00004451 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.009 -0.36049752 0.00001213 -0.00000283 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.009 -0.34466460 0.00031069 0.00026932 0.00000008 VJTIP 2 Mu2.0018 In2.008 In1.009 -0.33152238 -0.00010971 -0.00014626 0.00000002 VJTIP 2 Mu2.0019 In2.008 In1.009 -0.31347502 0.00032449 0.00036324 0.00000012 VJTIP 2 Mu2.0020 In2.008 In1.009 -0.31190825 -0.00060007 -0.00080593 0.00000048 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.30719734 0.00014417 0.00014776 0.00000002 VJTIP 2 Mu2.0022 In2.008 In1.009 -0.27934542 -0.00020724 -0.00032793 0.00000007 VJTIP 2 Mu2.0023 In2.008 In1.009 -0.26263516 0.00040683 0.00049658 0.00000020 VJTIP 2 Mu2.0024 In2.008 In1.009 -0.26054231 0.00025898 0.00029591 0.00000008 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.78521291 -0.00001832 -0.00002036 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.77805304 0.00001690 0.00001664 0.00000000 VJTIP 2 Mu2.0003 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0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.44437523 -0.00004973 -0.00008564 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.42854231 0.00026198 0.00029933 0.00000008 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.41540010 0.00027955 0.00035757 0.00000010 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.39735273 0.00019295 0.00028132 0.00000005 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.39578597 -0.00012597 -0.00018619 0.00000002 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.39107506 -0.00024568 -0.00049027 0.00000012 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.36322314 0.00023361 0.00030367 0.00000007 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34651287 -0.00003997 -0.00004784 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.34442003 0.00007115 0.00007710 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.79211563 0.00000524 0.00001173 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.78495576 0.00000518 0.00000876 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.77180291 0.00008464 0.00003342 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.74804386 0.00004195 0.00007048 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.73912984 0.00005649 0.00003871 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.73485379 0.00002886 0.00001029 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.72960423 -0.00001182 0.00000602 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 -0.72420643 0.00000753 -0.00017749 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 -0.70128673 0.00001031 -0.00006301 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.011 -0.68877442 -0.00009080 -0.00025333 0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.011 -0.67959958 -0.00005462 -0.00002340 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.011 -0.64539086 -0.00000187 0.00002777 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 -0.52493413 0.00003657 0.00002537 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.011 -0.48314296 -0.00010613 -0.00017839 0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.011 -0.45330785 -0.00017602 -0.00027350 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.011 -0.45127795 0.00012532 0.00017838 0.00000002 VJTIP 2 Mu2.0017 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0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.80781678 -0.00005484 -0.00006338 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.80256722 -0.00002974 -0.00002191 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.79716942 -0.00000816 0.00001070 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 -0.77424973 -0.00011778 -0.00012224 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.012 -0.76173742 -0.00000088 0.00003889 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.012 -0.75256257 0.00002892 0.00002057 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.71835385 0.00001268 0.00000698 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.59789712 -0.00009017 -0.00008087 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.55610596 0.00023495 0.00031484 0.00000007 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.52627084 0.00011991 0.00018179 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.52424094 -0.00016098 -0.00029051 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.50840802 -0.00018064 -0.00028360 0.00000005 VJTIP 2 Mu2.0018 In2.008 In1.012 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0.00105799 0.00000072 VJTIP 2 Mu2.0020 In2.008 In1.013 -0.48583538 0.00045453 0.00060018 0.00000027 VJTIP 2 Mu2.0021 In2.008 In1.013 -0.48112447 0.00020852 0.00019695 0.00000004 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.45327255 -0.00027052 -0.00040331 0.00000011 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.43656229 0.00021407 0.00039014 0.00000008 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.43446944 0.00014262 0.00015543 0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.90533612 -0.00000490 -0.00000450 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.89817625 0.00008563 -0.00002421 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.88502341 -0.00003863 0.00004336 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.86126436 0.00001344 0.00007104 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.85235034 0.00000795 0.00007226 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.84807429 0.00000723 0.00004099 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.84282472 -0.00002842 -0.00005410 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 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VJTIM 1 Mu1.0005 In1.009 In1.008 0.16963902 0.00001869 0.00023758 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.17613924 0.00021694 0.00023142 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.19215823 0.00000659 0.00001396 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.26410718 0.00001671 -0.00002211 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.16435178 -0.00000753 -0.00000705 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.11051208 -0.00001213 -0.00000751 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.03576635 -0.00010815 0.00002420 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.09994215 -0.00006032 0.00004873 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.10999747 0.00000445 -0.00001476 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.007 0.11649769 0.00010623 -0.00011345 -0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.007 0.13251667 -0.00002550 0.00001231 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.007 0.20446563 -0.00005223 0.00004038 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.007 0.24613366 0.00004816 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0.00004471 0.00003783 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.46348264 -0.00007004 -0.00005313 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 -0.42181460 0.00001283 0.00000674 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 -0.32557987 0.00001543 0.00004938 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.010 -0.32476446 -0.00005289 -0.00005878 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.010 -0.31818324 -0.00009832 -0.00008324 0.00000001 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.27768261 -0.00019097 -0.00022503 0.00000004 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.27663700 0.00005450 0.00007750 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.010 -0.26899680 -0.00014884 -0.00017683 0.00000003 VJTIM 1 Mu1.0016 In1.011 In1.010 -0.25015368 -0.00018929 -0.00020291 0.00000004 VJTIM 1 Mu1.0017 In1.011 In1.010 -0.24561053 -0.00017542 -0.00017102 0.00000003 VJTIM 1 Mu1.0018 In1.011 In1.010 -0.20671923 0.00040336 0.00038632 0.00000016 VJTIM 1 Mu1.0019 In1.011 In1.010 -0.19759841 0.00032892 0.00029590 0.00000010 VJTIM 1 Mu1.0020 In1.011 In1.010 0.03524635 0.00008046 -0.00001189 0.00000000 VJTIM 1 Mu1.0021 In1.011 In1.010 0.03843715 -0.00006494 0.00001543 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.24421748 -0.00001079 -0.00001007 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 -0.19037779 0.00001817 0.00001609 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 -0.04409935 -0.00000690 -0.00000278 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.007 0.02007644 -0.00027105 0.00003014 -0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.007 0.03013176 0.00026239 -0.00004671 -0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.007 0.03663198 -0.00010777 0.00001718 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.007 0.05265097 -0.00003937 0.00001033 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.007 0.12459992 -0.00003954 0.00002199 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.007 0.16626796 0.00004436 -0.00003570 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.007 0.26250269 -0.00001089 0.00001132 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.007 0.26331809 0.00000097 0.00000352 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.007 0.26989932 0.00001913 -0.00002100 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.26845364 -0.00002799 -0.00000645 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.21461395 0.00000177 0.00001358 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 -0.06833551 0.00005289 0.00002696 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 -0.00415972 -0.00000878 0.00000114 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.008 0.00589560 0.00024997 -0.00000295 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.01239582 0.00037152 -0.00000156 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.02841481 0.00004695 -0.00000411 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.10036376 0.00001434 -0.00000193 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.14203180 -0.00005078 0.00003620 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.23826653 0.00007939 -0.00007204 -0.00000001 VJTIM 1 Mu1.0011 In1.012 In1.008 0.23908193 0.00006669 -0.00006246 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.008 0.24566316 0.00021421 -0.00020716 -0.00000004 VJTIM 1 Mu1.0013 In1.012 In1.008 0.28616379 0.00015336 -0.00015720 -0.00000002 VJTIM 1 Mu1.0014 In1.012 In1.008 0.28720939 0.00006432 -0.00005695 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.008 0.29484959 0.00037925 -0.00039020 -0.00000015 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.82138532 0.00003100 0.00002651 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.76754563 -0.00004248 -0.00003851 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.62126719 0.00004309 0.00004344 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.55709140 0.00059047 0.00061334 0.00000036 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.54703608 -0.00060154 -0.00062246 0.00000037 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.54053585 0.00021236 0.00024249 0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.52451687 0.00004049 0.00005034 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.45256792 0.00002088 0.00002695 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.41089988 -0.00007793 -0.00009378 0.00000001 VJTIM 1 Mu1.0010 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In1.010 -0.34960000 -0.00000973 -0.00001320 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.34195980 0.00017206 0.00019263 0.00000003 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.32311668 0.00018021 0.00018232 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.31857352 -0.00027914 -0.00032892 0.00000009 VJTIM 1 Mu1.0018 In1.012 In1.010 -0.27968223 -0.00008003 -0.00009713 0.00000001 VJTIM 1 Mu1.0019 In1.012 In1.010 -0.27056140 0.00067939 0.00076175 0.00000052 VJTIM 1 Mu1.0020 In1.012 In1.010 -0.03771665 0.00032798 0.00007234 0.00000002 VJTIM 1 Mu1.0021 In1.012 In1.010 -0.03452585 0.00023256 0.00005032 0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.91216575 0.00012344 0.00007359 0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.85832605 0.00005036 0.00002790 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.71204761 0.00061830 0.00058462 0.00000036 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.64787182 0.00031542 0.00023752 0.00000007 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.63781650 -0.00090597 -0.00077733 0.00000070 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0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.22889823 -0.00002001 0.00001752 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.008 0.23547945 0.00011697 -0.00011264 -0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.008 0.27598008 -0.00006122 0.00006821 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.008 0.27702569 -0.00010961 0.00010421 -0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.008 0.28466588 0.00030642 -0.00028954 -0.00000009 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.83156903 -0.00009717 -0.00013776 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.77772933 -0.00010117 -0.00012374 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.63145089 0.00004068 0.00002704 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.56727510 -0.00091159 -0.00103692 0.00000095 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.55721978 0.00030326 0.00054241 0.00000016 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.55071956 0.00180168 0.00234309 0.00000422 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.53470057 0.00010342 0.00011962 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.46275162 0.00001221 -0.00002287 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.42108358 -0.00010590 -0.00012351 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.32484885 -0.00006865 -0.00006316 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.32403345 0.00009522 0.00013575 0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.31745223 0.00008633 0.00014670 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.27695160 0.00023143 0.00032333 0.00000007 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.27590599 0.00006812 0.00009787 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26826579 0.00041101 0.00057226 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.24942267 0.00004086 0.00004968 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24487951 -0.00010573 -0.00013512 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20598822 0.00092647 0.00092915 0.00000086 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19686739 0.00095573 0.00092808 0.00000089 VJTIM 1 Mu1.0020 In1.013 In1.009 0.03597736 0.00039648 -0.00008500 -0.00000003 VJTIM 1 Mu1.0021 In1.013 In1.009 0.03916816 0.00030613 -0.00007270 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.91544674 -0.00004312 -0.00006703 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.86160705 -0.00006279 -0.00009182 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.71532861 -0.00012708 -0.00010109 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.65115281 0.00010005 0.00002837 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.64109750 0.00002866 0.00010763 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.63459727 0.00098573 0.00133836 0.00000132 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.61857829 0.00006463 0.00008401 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.54662934 0.00001955 -0.00000408 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.50496130 -0.00014577 -0.00017272 0.00000003 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.40872657 0.00000577 0.00001189 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.40791116 0.00006245 0.00007506 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.40132994 0.00015341 0.00020863 0.00000003 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.36082931 0.00013288 0.00015914 0.00000002 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.35978370 0.00001118 0.00000664 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.010 -0.35214351 0.00018783 0.00031148 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.33330038 0.00000140 0.00004747 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.32875723 -0.00023429 -0.00028729 0.00000007 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.28986594 -0.00008019 -0.00007670 0.00000001 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.28074511 0.00074603 0.00087276 0.00000065 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.04790035 -0.00010200 -0.00002394 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.04470955 0.00093280 0.00023549 0.00000022 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.92234945 0.00009009 0.00005216 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.86850976 0.00011511 0.00013165 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.72223132 -0.00021457 -0.00019179 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.65805552 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In1.013 In1.011 -0.33565994 0.00024460 0.00032439 0.00000008 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29676865 0.00070661 0.00081638 0.00000058 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28764782 -0.00097357 -0.00112609 0.00000110 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.05480306 -0.00006125 -0.00001672 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.05161226 -0.00225067 -0.00064694 0.00000146 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.99531245 0.00002982 0.00000628 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.94147275 0.00002680 0.00002053 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.79519431 0.00036479 0.00028444 0.00000010 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.73101852 0.00030605 0.00037509 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.72096320 -0.00021030 -0.00009267 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.71446298 -0.00059615 -0.00056506 0.00000034 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.69844399 -0.00003712 -0.00003615 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.62649504 -0.00004932 -0.00006351 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58482700 0.00008192 0.00008742 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48859227 0.00004482 0.00005581 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48777687 -0.00016182 -0.00013321 0.00000002 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.48119565 -0.00026109 -0.00021039 0.00000005 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44069502 -0.00016552 -0.00017443 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43964941 -0.00003317 -0.00001675 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43200921 -0.00025826 -0.00025176 0.00000007 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.41316609 -0.00009231 -0.00008168 0.00000001 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.40862293 -0.00000645 0.00000382 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.36973164 -0.00033573 -0.00039492 0.00000013 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.36061082 -0.00027877 -0.00033422 0.00000009 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.12776606 -0.00051897 -0.00036180 0.00000019 VJTIM 1 Mu1.0021 In1.013 In1.012 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0.00001793 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19800903 -0.00002712 0.00003856 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19882443 -0.00002339 0.00001623 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20540565 0.00003603 -0.00006785 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24590628 0.00004756 -0.00002278 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24695189 -0.00011767 0.00011321 -0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25459209 0.00023916 -0.00022857 -0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27343521 -0.00012028 0.00009667 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27797837 0.00006340 -0.00002600 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.86164282 0.00010149 0.00006785 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.80780313 -0.00010256 -0.00011060 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.66152469 -0.00232684 -0.00228761 0.00000532 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.59734890 -0.00085615 -0.00088454 0.00000076 VJTIM 1 Mu1.0005 In1.014 In1.009 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In1.011 -0.95242325 0.00003847 0.00001310 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.89858355 -0.00011145 -0.00001355 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.75230512 -0.00112688 -0.00097950 0.00000110 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.68812932 -0.00027214 -0.00023064 0.00000006 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.67807400 -0.00096023 -0.00043521 0.00000042 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.67157378 0.00061734 0.00029710 0.00000018 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.65555480 0.00007502 0.00008404 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.58360584 0.00000275 0.00002480 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54193781 0.00027696 0.00028962 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44570307 0.00023105 0.00024487 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44488767 -0.00007441 -0.00000512 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43830645 -0.00016270 -0.00024839 0.00000004 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39780582 -0.00010953 0.00000408 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39676021 0.00040881 0.00046064 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.38912001 -0.00031951 -0.00038052 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37027689 0.00021515 0.00023877 0.00000005 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36573373 -0.00006750 -0.00010669 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.32684244 -0.00036842 -0.00042661 0.00000016 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.31772162 0.00015980 0.00024863 0.00000004 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.08487686 -0.00097600 -0.00044860 0.00000044 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.08168606 -0.00291567 -0.00132119 0.00000385 VJTIM 1 Mu1.0001 In1.014 In1.012 -1.02538624 0.00001365 0.00000984 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.97154655 0.00012239 0.00007746 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.82526811 -0.00196863 -0.00158512 0.00000312 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.76109232 0.00094368 0.00081687 0.00000077 VJTIM 1 Mu1.0005 In1.014 In1.012 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In1.015 In1.007 -0.29669600 0.00000850 0.00000848 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.24285631 -0.00000467 -0.00000335 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.09657787 -0.00016340 -0.00008686 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.03240207 -0.00031722 -0.00005710 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.02234676 -0.00011644 -0.00001781 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.01584653 0.00005084 0.00000651 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.00017245 -0.00001952 0.00000002 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.07212140 0.00000640 -0.00000273 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.11378944 0.00002680 -0.00001919 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.21002417 0.00001022 -0.00001014 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.21083958 -0.00000154 0.00000231 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21742080 0.00007056 -0.00006879 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25792143 -0.00006077 0.00007765 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25896704 0.00015646 -0.00014105 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26660724 0.00000376 -0.00000588 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.28545036 0.00002640 -0.00002609 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28999351 0.00018610 -0.00018521 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.32093216 0.00000649 0.00001369 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.26709247 -0.00001361 0.00001718 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.12081403 0.00005830 0.00005737 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.05663823 -0.00014571 -0.00002498 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.04658292 -0.00008336 0.00003970 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.04008269 0.00032017 -0.00001030 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.02406371 0.00004047 0.00000331 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.04788524 0.00006639 -0.00001755 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08955328 -0.00004556 0.00002379 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18578801 0.00007506 -0.00006467 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18660342 0.00005501 -0.00006093 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.19318464 0.00017283 -0.00016442 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23368527 0.00025833 -0.00024231 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23473088 0.00015972 -0.00015172 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.24237107 0.00049904 -0.00047911 -0.00000024 VJTIM 1 Mu1.0016 In1.015 In1.008 0.26121420 0.00013670 -0.00012483 -0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26575735 -0.00007808 0.00005577 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.87386384 -0.00003872 -0.00004055 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.82002414 0.00001648 0.00001370 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.67374570 0.00119298 0.00115902 0.00000138 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.60956991 0.00080897 0.00081798 0.00000066 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.59951459 0.00033175 0.00037476 0.00000012 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.59301437 -0.00001538 -0.00001734 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.57699538 0.00003732 0.00003870 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.50504643 -0.00001946 -0.00002992 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46337839 -0.00005769 -0.00006806 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.36714366 -0.00006982 -0.00005463 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.36632826 0.00000322 -0.00001397 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.35974704 -0.00002259 -0.00006585 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.31924641 0.00008478 0.00012430 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.31820080 -0.00018851 -0.00021352 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31056060 -0.00008671 -0.00005811 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29171748 -0.00010116 -0.00009862 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28717432 -0.00035043 -0.00036203 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.24828303 -0.00052477 -0.00058262 0.00000031 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23916221 0.00059168 0.00065734 0.00000039 VJTIM 1 Mu1.0020 In1.015 In1.009 -0.00631745 0.00028049 0.00000968 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 -0.00312665 0.00029337 0.00000487 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.95774155 -0.00002315 -0.00002271 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.90390186 -0.00007592 -0.00005603 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.75762342 0.00073137 0.00070982 0.00000052 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.69344762 -0.00032235 -0.00028131 0.00000009 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.68339231 -0.00026563 -0.00022115 0.00000006 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.67689208 0.00084420 0.00074697 0.00000063 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.66087310 0.00004646 0.00004142 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.58892415 0.00003756 0.00003738 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54725611 -0.00004970 -0.00004788 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45102138 -0.00008063 -0.00007797 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45020597 -0.00003845 -0.00003079 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44362475 -0.00012842 -0.00013761 0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40312412 0.00040360 0.00044717 0.00000018 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40207851 -0.00004478 -0.00003116 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39443832 0.00029806 0.00030437 0.00000009 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37559519 0.00013428 0.00015163 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37105204 -0.00007664 -0.00009652 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33216075 0.00018201 0.00020852 0.00000004 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32303992 0.00030253 0.00035167 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.09019516 0.00079783 0.00039544 0.00000032 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.08700436 0.00013442 0.00006955 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.96464426 -0.00000246 -0.00000669 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.91080457 0.00007045 0.00002710 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.76452613 0.00069980 0.00053689 0.00000038 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.70035034 0.00030853 0.00024916 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.69029502 0.00026441 0.00006954 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.68379479 -0.00090627 -0.00061982 0.00000056 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.66777581 -0.00006079 -0.00004799 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.59582686 -0.00009382 -0.00010635 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55415882 0.00010771 0.00012326 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.45792409 -0.00015431 -0.00017359 0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.45710868 0.00014916 0.00009951 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45052746 0.00022165 0.00018862 0.00000004 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41002683 -0.00064973 -0.00064443 0.00000042 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.40898122 -0.00022649 -0.00026314 0.00000006 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40134103 -0.00092476 -0.00095367 0.00000088 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38249790 -0.00024227 -0.00024533 0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.37795475 0.00010620 0.00012666 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.33906346 -0.00025725 -0.00029125 0.00000007 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.32994263 -0.00039137 -0.00045153 0.00000018 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.09709787 -0.00080340 -0.00047484 0.00000038 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.09390707 -0.00040215 -0.00023650 0.00000010 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.03760726 -0.00001146 -0.00001534 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.98376756 -0.00004172 -0.00002833 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.83748913 0.00099150 0.00079834 0.00000079 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.77331333 -0.00065807 -0.00056522 0.00000037 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.76325801 -0.00023439 -0.00020846 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.75675779 0.00038935 0.00031101 0.00000012 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74073880 -0.00000765 -0.00000819 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.66878985 -0.00000194 -0.00000620 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62712182 0.00006690 0.00008180 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53088708 -0.00013673 -0.00013761 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53007168 0.00013694 0.00010902 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52349046 0.00007781 0.00007988 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48298983 0.00004071 0.00005847 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48194422 0.00001289 0.00000946 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47430402 -0.00020027 -0.00020969 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45546090 0.00001899 0.00004249 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45091774 0.00028768 0.00028515 0.00000008 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41202645 0.00043866 0.00052677 0.00000023 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40290563 -0.00027781 -0.00035934 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.17006087 0.00027678 0.00018850 0.00000005 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.16687007 -0.00052043 -0.00042777 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.04779096 0.00003734 0.00001310 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.99395127 0.00000824 0.00004422 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.84767283 -0.00017452 -0.00010281 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.78349704 0.00043193 0.00038885 0.00000017 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.77344172 0.00006004 0.00020783 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.76694149 0.00003856 -0.00011220 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75092251 0.00003702 0.00002705 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.67897356 0.00014334 0.00014372 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 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Mu1.0001 In1.015 In1.014 -1.07786476 0.00003093 0.00001518 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.02402507 -0.00003672 0.00000462 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.87774663 0.00073074 0.00046527 0.00000034 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.81357083 -0.00033825 -0.00028218 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.80351552 -0.00018297 -0.00014315 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.79701529 0.00043782 0.00033147 0.00000015 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.78099631 0.00004799 0.00003758 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.70904736 0.00012278 0.00012387 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.66737932 -0.00002885 -0.00002096 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57114458 -0.00039526 -0.00037760 0.00000015 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57032918 0.00061372 0.00057873 0.00000036 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56374796 0.00060599 0.00057341 0.00000035 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52324733 0.00057997 0.00064304 0.00000037 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52220172 -0.00037175 -0.00042688 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51456152 0.00028348 0.00019848 0.00000006 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49571840 0.00013990 0.00013368 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49117524 0.00005691 0.00007662 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45228395 0.00021728 0.00025619 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44316313 0.00012067 0.00015366 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.21031837 0.00070022 0.00065775 0.00000046 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.20712757 -0.00017523 -0.00013667 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.32550605 -0.00002151 -0.00002216 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.27166635 -0.00000964 -0.00001029 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.12538791 -0.00013515 -0.00009809 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.06121212 -0.00032650 -0.00011332 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.05115680 0.00013743 0.00004656 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.04465658 0.00025271 0.00008082 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.02863759 -0.00001680 -0.00000132 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.04331136 -0.00003430 0.00000617 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.08497940 0.00007271 -0.00003203 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.18121413 0.00002141 -0.00001111 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.18202953 0.00001165 -0.00001335 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18861075 0.00007570 -0.00007005 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22911138 0.00000219 -0.00000206 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.23015699 0.00015008 -0.00014047 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23779719 -0.00002152 0.00003191 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.25664031 -0.00022331 0.00022072 -0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.007 0.26118347 0.00025264 -0.00023217 -0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.34974221 -0.00005763 -0.00003040 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.29590251 -0.00003222 0.00000149 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.14962408 -0.00022579 -0.00016305 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.08544828 -0.00011226 -0.00001574 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.07539296 0.00019915 -0.00000202 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.06889274 0.00047258 -0.00011105 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.05287376 0.00003121 -0.00000240 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.01907520 -0.00007156 0.00000921 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.06074323 0.00007305 -0.00002692 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15697797 0.00004767 -0.00004532 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15779337 -0.00003052 0.00004648 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.16437459 -0.00005720 0.00009064 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.20487522 -0.00024828 0.00023807 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.20592083 0.00011475 -0.00010051 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.21356103 -0.00022416 0.00023169 -0.00000005 VJTIM 1 Mu1.0016 In1.016 In1.008 0.23240415 -0.00018587 0.00018653 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23694731 -0.00012603 0.00008564 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.27583860 0.00027729 -0.00026587 -0.00000007 VJTIM 1 Mu1.0019 In1.016 In1.008 0.28495942 0.00018701 -0.00023096 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.90267388 0.00005904 0.00004546 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.84883419 0.00002273 0.00001462 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.70255575 0.00081281 0.00078296 0.00000064 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.63837996 0.00090255 0.00091106 0.00000082 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.62832464 -0.00041926 -0.00040509 0.00000017 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.62182442 -0.00064867 -0.00064736 0.00000042 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.60580543 0.00001772 0.00001447 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.53385648 0.00003646 0.00002436 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49218844 -0.00012273 -0.00014078 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.39595371 -0.00001528 0.00000013 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.39513831 0.00000414 0.00000988 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.38855708 -0.00007285 -0.00011100 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.34805645 0.00014067 0.00017098 0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.34701084 -0.00011106 -0.00015746 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.33937065 -0.00003846 0.00002493 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32052753 0.00027816 0.00035531 0.00000010 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.31598437 -0.00052731 -0.00054858 0.00000029 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.27709308 -0.00098524 -0.00111438 0.00000110 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26797225 0.00067605 0.00076058 0.00000051 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.03512750 -0.00010473 -0.00001835 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.03193670 0.00073934 0.00012835 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.98655160 -0.00010610 -0.00008100 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.93271190 -0.00010008 -0.00007996 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.78643347 -0.00026842 -0.00024854 0.00000007 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.72225767 -0.00009347 -0.00003483 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.71220235 0.00026216 0.00021028 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.70570213 0.00136775 0.00122765 0.00000168 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.68968315 0.00008052 0.00008545 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.61773419 -0.00004676 -0.00003373 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57606616 0.00000202 0.00000351 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.47983142 -0.00004449 -0.00001846 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.47901602 0.00003122 0.00004276 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47243480 -0.00012870 -0.00013446 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43193417 -0.00029761 -0.00029151 0.00000009 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43088856 -0.00002938 -0.00002562 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42324836 -0.00042866 -0.00042063 0.00000018 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40440524 -0.00002370 -0.00003101 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.39986208 -0.00025043 -0.00027597 0.00000007 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36097079 -0.00000792 -0.00001622 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35184997 0.00052951 0.00064083 0.00000034 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11900521 -0.00063230 -0.00042232 0.00000027 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.11581441 -0.00011327 -0.00013340 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.99345431 0.00018459 0.00009812 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.93961462 0.00009774 0.00005290 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.79333618 0.00238240 0.00215478 0.00000513 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.72916038 0.00052590 0.00042271 0.00000022 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.71910507 -0.00106762 -0.00080848 0.00000086 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.71260484 -0.00172564 -0.00111285 0.00000192 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.69658586 -0.00009383 -0.00007531 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.62463691 0.00020412 0.00017808 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58296887 -0.00023733 -0.00022901 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.48673413 -0.00011755 -0.00014495 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.48591873 0.00012922 0.00014324 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.47933751 0.00024467 0.00025580 0.00000006 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.43883688 0.00082245 0.00092860 0.00000076 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.43779127 -0.00022737 -0.00025639 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43015107 0.00094081 0.00105085 0.00000099 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41130795 0.00047376 0.00056664 0.00000027 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.40676479 0.00030492 0.00033290 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.36787350 -0.00082867 -0.00096246 0.00000080 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.35875268 -0.00021176 -0.00027637 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.12590792 0.00104381 0.00075699 0.00000079 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.12271712 0.00163052 0.00111893 0.00000182 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.06641730 -0.00001254 -0.00001263 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.01257761 -0.00005346 -0.00003643 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.86629917 0.00053754 0.00041512 0.00000022 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.80212338 -0.00024860 -0.00023849 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.79206806 -0.00026361 -0.00020399 0.00000005 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.78556784 0.00052127 0.00043409 0.00000023 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.76954885 -0.00001431 -0.00000684 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.69759990 -0.00002277 -0.00002729 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.65593186 -0.00004945 -0.00003003 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.55969713 -0.00004568 -0.00003902 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.55888173 0.00017297 0.00013683 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55230050 0.00000453 0.00000981 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51179987 -0.00004423 -0.00001055 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51075427 0.00000140 0.00000144 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50311407 -0.00010939 -0.00008531 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.48427095 -0.00015752 -0.00016131 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.47972779 0.00036954 0.00035456 0.00000013 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44083650 0.00020085 0.00024436 0.00000005 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43171567 0.00016901 0.00018065 0.00000003 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19887092 -0.00048209 -0.00043390 0.00000021 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.19568012 0.00027938 0.00018898 0.00000005 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.07660101 -0.00011453 -0.00002821 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.02276132 -0.00009348 -0.00002635 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.87648288 -0.00094111 -0.00072176 0.00000068 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.81230708 -0.00009740 -0.00011097 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.80225177 0.00021325 0.00003445 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.79575154 0.00077882 0.00033926 0.00000026 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.77973256 0.00002421 0.00002148 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.70778361 -0.00018742 -0.00012664 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.66611557 0.00016558 0.00015658 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.56988083 0.00015980 0.00015461 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.56906543 -0.00051142 -0.00049643 0.00000025 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56248421 -0.00097552 -0.00103579 0.00000101 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52198358 -0.00062982 -0.00068004 0.00000043 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52093797 0.00007635 0.00006239 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51329777 -0.00088124 -0.00102521 0.00000090 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49445465 -0.00014115 -0.00018271 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.48991149 0.00014165 0.00011767 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45102020 0.00016773 0.00017507 0.00000003 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44189938 0.00059569 0.00068360 0.00000041 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20905462 -0.00065737 -0.00069436 0.00000046 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.20586382 -0.00169399 -0.00162347 0.00000275 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.10667481 -0.00011207 -0.00008029 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.05283511 -0.00017971 -0.00008469 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.90655667 0.00435158 0.00349807 0.00001522 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.84238088 -0.00101053 -0.00081783 0.00000083 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.83232556 -0.00091373 -0.00071087 0.00000065 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.82582534 0.00156584 0.00121018 0.00000189 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.80980635 0.00002902 0.00003595 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.73785740 -0.00009841 -0.00004875 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.69618936 0.00016015 0.00013428 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.59995463 -0.00018873 -0.00015878 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.59913923 -0.00019226 -0.00027762 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59255801 -0.00072501 -0.00082993 0.00000060 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55205738 -0.00039575 -0.00026690 0.00000011 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55101177 -0.00028552 -0.00033654 0.00000010 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54337157 -0.00086395 -0.00094406 0.00000082 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.52452845 0.00008335 0.00006305 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.51998529 0.00029944 0.00031240 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48109400 0.00013643 0.00014164 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47197317 0.00014664 0.00020028 0.00000003 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23912842 -0.00027228 -0.00034493 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.23593762 -0.00154877 -0.00154012 0.00000239 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.11889582 0.00002833 0.00003689 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.06505613 0.00003655 0.00002188 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.91877769 -0.00195751 -0.00162693 0.00000318 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.85460189 0.00062389 0.00049102 0.00000031 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.84454658 0.00019278 0.00014436 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.83804635 -0.00047843 -0.00036295 0.00000017 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.82202737 0.00001720 0.00002246 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.75007842 -0.00005902 -0.00004350 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.70841038 0.00008564 0.00008051 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61217565 0.00003634 0.00004400 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.61136024 0.00030180 0.00029575 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.60477902 0.00043866 0.00044687 0.00000020 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.56427839 -0.00058368 -0.00058103 0.00000034 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56323278 0.00003254 0.00004360 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.55559259 -0.00065151 -0.00060938 0.00000040 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.53674946 -0.00019389 -0.00020037 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53220631 -0.00022001 -0.00020605 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.49331502 -0.00041347 -0.00047363 0.00000020 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.48419419 0.00035892 0.00043411 0.00000016 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.25134943 -0.00115493 -0.00124584 0.00000144 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24815863 -0.00076589 -0.00086822 0.00000066 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.33866386 -0.00002112 -0.00002169 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.28482416 0.00002356 0.00002530 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.13854572 0.00016279 0.00011340 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.07436993 0.00002722 0.00000846 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.06431461 0.00039691 0.00016026 0.00000006 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.05781439 -0.00006915 -0.00001524 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.04179540 -0.00001193 -0.00000166 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.03015355 -0.00002617 0.00000264 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.07182159 0.00003755 -0.00001465 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16805632 -0.00005465 0.00004110 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16887172 0.00001634 -0.00000915 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.17545294 0.00000252 -0.00000256 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21595357 0.00019799 -0.00017655 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21699918 -0.00003955 0.00003714 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.22463938 0.00011168 -0.00011742 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24348250 -0.00024072 0.00022297 -0.00000005 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24802566 0.00003038 -0.00003175 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28691695 0.00035728 -0.00039440 -0.00000014 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29603777 -0.00030989 0.00031905 -0.00000010 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.36290002 -0.00004112 -0.00001396 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.30906032 0.00000652 -0.00001028 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.16278189 -0.00009583 -0.00008922 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.09860609 0.00006140 0.00003011 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.08855077 0.00033872 -0.00011031 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.08205055 0.00014861 -0.00000189 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.06603157 0.00001794 0.00000074 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.00591739 -0.00004784 0.00000207 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04758542 -0.00000740 0.00000318 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.14382016 -0.00000468 0.00000524 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.14463556 0.00002422 -0.00000684 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.15121678 0.00001126 0.00000191 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.19171741 -0.00007875 0.00009304 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.19276302 -0.00002521 0.00002677 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.20040322 -0.00007298 0.00010925 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21924634 -0.00016005 0.00013168 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22378950 -0.00015127 0.00013631 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.26268079 0.00020571 -0.00020478 -0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.008 0.27180161 0.00027743 -0.00021428 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.91583169 0.00008243 0.00009820 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.86199200 -0.00006496 -0.00003791 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.71571356 -0.00126429 -0.00120088 0.00000152 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.65153777 -0.00005775 -0.00003728 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.64148245 -0.00109074 -0.00116591 0.00000127 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.63498223 0.00009501 0.00002938 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.61896324 0.00001853 0.00003115 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.54701429 0.00005208 0.00008163 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.50534625 -0.00005742 -0.00006516 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.40911152 0.00008200 0.00010044 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.40829612 -0.00003039 -0.00002910 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40171489 -0.00001517 -0.00003410 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36121426 -0.00023282 -0.00035712 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36016865 0.00017511 0.00017959 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35252846 -0.00018681 -0.00029239 0.00000005 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33368534 0.00048843 0.00048325 0.00000024 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.32914218 0.00002269 -0.00001511 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29025089 -0.00060093 -0.00070424 0.00000042 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28113006 0.00067674 0.00076735 0.00000052 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04828531 -0.00072421 -0.00018999 0.00000014 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.04509451 -0.00015523 -0.00003864 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.99970941 -0.00005800 -0.00002172 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.94586971 0.00002134 0.00002927 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.79959128 -0.00128876 -0.00116398 0.00000150 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.73541548 0.00020126 0.00020877 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.72536016 0.00068993 0.00051729 0.00000036 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.71885994 0.00015245 0.00008455 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.70284096 0.00003504 0.00003328 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.63089200 -0.00005587 -0.00001999 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.58922397 0.00002430 0.00000602 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49298923 0.00009850 0.00011250 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49217383 -0.00004242 -0.00003662 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48559261 0.00001418 -0.00000951 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44509198 -0.00034320 -0.00041351 0.00000014 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44404637 0.00006568 0.00007664 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43640617 -0.00022589 -0.00034738 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.41756305 -0.00013936 -0.00016891 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41301989 -0.00019636 -0.00023040 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37412860 -0.00004385 -0.00004971 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36500778 0.00040912 0.00049008 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.13216302 -0.00037734 -0.00024764 0.00000009 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.12897222 -0.00029435 -0.00018101 0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.00661212 0.00012779 0.00007224 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.95277243 -0.00000298 -0.00001390 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.80649399 0.00061196 0.00058360 0.00000036 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.74231819 0.00009928 0.00007943 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.73226288 -0.00115478 -0.00069846 0.00000081 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.72576265 -0.00064937 -0.00046103 0.00000030 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.70974367 -0.00005180 -0.00004498 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.63779472 0.00013737 0.00011694 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59612668 -0.00006930 -0.00006011 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.49989194 0.00012235 0.00010266 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.49907654 -0.00003083 -0.00001590 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49249532 -0.00001851 -0.00000188 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45199469 0.00041074 0.00043890 0.00000018 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45094908 0.00010548 0.00012496 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44330888 0.00046152 0.00055172 0.00000025 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42446576 0.00043864 0.00047818 0.00000021 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.41992260 0.00021318 0.00025704 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38103131 -0.00055830 -0.00066591 0.00000037 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37191049 -0.00052462 -0.00063809 0.00000033 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13906573 0.00004725 0.00010307 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.13587493 0.00054423 0.00038652 0.00000021 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.07957511 0.00000911 0.00002344 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.02573542 0.00004909 0.00003983 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.87945698 -0.00106472 -0.00083829 0.00000089 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.81528119 0.00040421 0.00031772 0.00000013 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.80522587 0.00043325 0.00036000 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.79872565 -0.00040081 -0.00034741 0.00000014 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.78270666 -0.00002675 -0.00002405 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.71075771 -0.00001761 0.00000512 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.66908967 -0.00002660 -0.00003921 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57285494 0.00015755 0.00011825 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57203954 -0.00003772 -0.00003848 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.56545831 -0.00005299 -0.00004463 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.52495768 0.00019729 0.00016699 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.52391208 0.00005268 0.00006484 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.51627188 0.00033271 0.00028788 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.49742876 -0.00030515 -0.00030416 0.00000009 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49288560 -0.00004046 -0.00003376 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45399431 0.00003224 0.00005469 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44487348 -0.00028672 -0.00033611 0.00000010 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.21202873 0.00029802 0.00034368 0.00000010 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.20883793 0.00052377 0.00052987 0.00000028 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.08975882 -0.00005444 0.00001157 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.03591913 -0.00001883 -0.00003331 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.88964069 -0.00018586 -0.00016000 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.82546489 -0.00047584 -0.00045142 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.81540958 0.00018225 -0.00018881 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.80890935 0.00020038 0.00014309 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.79289037 -0.00005518 -0.00003919 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.72094142 -0.00005421 -0.00003801 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.67927338 -0.00007280 -0.00007121 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58303864 -0.00011502 -0.00009151 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58222324 -0.00018345 -0.00025668 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57564202 -0.00018395 -0.00019848 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53514139 -0.00040853 -0.00052355 0.00000021 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53409578 -0.00012362 -0.00013492 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.52645558 -0.00067510 -0.00077269 0.00000052 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50761246 0.00012701 0.00008953 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50306930 0.00019701 0.00018716 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46417801 0.00022515 0.00024733 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45505719 -0.00040941 -0.00041454 0.00000017 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.22221243 0.00000891 -0.00006603 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21902163 0.00127564 0.00113276 0.00000144 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.11983262 -0.00005286 -0.00001669 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.06599292 -0.00007434 -0.00009544 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.91971448 0.00244367 0.00195089 0.00000477 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.85553869 -0.00047804 -0.00039366 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.84548337 -0.00038803 -0.00040526 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.83898315 0.00082740 0.00069079 0.00000057 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.82296416 -0.00002458 -0.00002232 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.75101521 -0.00002442 -0.00001499 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.70934717 -0.00026979 -0.00023264 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61311244 -0.00016581 -0.00010982 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61229704 -0.00018417 -0.00025567 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60571582 -0.00027865 -0.00027094 0.00000008 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.56521519 0.00017236 -0.00004526 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.56416958 -0.00012722 -0.00011672 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.55652938 0.00000468 0.00003640 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.53768626 0.00004950 0.00007330 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53314310 0.00004327 0.00004473 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.49425181 0.00004871 0.00004959 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48513098 0.00037081 0.00038934 0.00000014 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.25228623 0.00054325 0.00055833 0.00000030 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24909543 0.00248666 0.00244053 0.00000607 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.13205363 0.00005471 0.00004344 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.07821394 0.00005555 0.00005510 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.93193550 -0.00161564 -0.00120531 0.00000195 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.86775970 0.00047985 0.00038286 0.00000018 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.85770439 0.00019287 0.00018706 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.85120416 -0.00044785 -0.00036966 0.00000017 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.83518518 0.00002226 0.00001100 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.76323623 0.00012238 0.00011958 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72156819 -0.00004617 -0.00006502 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.62533346 0.00023178 0.00016726 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.62451805 -0.00005355 0.00000335 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.61793683 0.00005138 0.00005198 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.57743620 0.00049692 0.00044253 0.00000022 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.57639059 0.00012826 0.00014360 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.56875040 0.00094951 0.00082339 0.00000078 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.54990727 0.00014988 0.00010628 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.54536412 -0.00010536 -0.00009990 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.50647283 -0.00032493 -0.00036579 0.00000012 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49735200 -0.00001648 -0.00000666 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.26450724 0.00079787 0.00095237 0.00000076 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.26131644 0.00001128 0.00016890 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.16086368 0.00000397 0.00004660 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.10702398 0.00007901 0.00007033 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.96074555 -0.00313366 -0.00247266 0.00000775 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.89656975 0.00055044 0.00042460 0.00000023 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.88651443 0.00063791 0.00043839 0.00000028 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.88001421 -0.00089331 -0.00077239 0.00000069 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.86399522 -0.00001158 -0.00000509 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.79204627 -0.00017053 -0.00010267 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75037823 0.00030542 0.00024311 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.65414350 0.00028465 0.00023450 0.00000007 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.65332810 -0.00000955 -0.00000626 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.64674688 0.00021218 0.00014670 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.60624625 -0.00090330 -0.00097380 0.00000088 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.60520064 0.00017046 0.00018637 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.59756044 -0.00097360 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In2.004 In2.003 0.13628864 0.00001388 -0.00001664 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.20823759 0.00003653 -0.00006080 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24990563 -0.00001839 0.00002751 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.23697132 0.00001358 0.00001054 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.18313163 -0.00000258 -0.00000405 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.03685319 0.00002074 0.00000372 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.02732260 0.00063184 -0.00010881 -0.00000007 VJTIM 1 Mu1.0005 In2.005 In2.003 0.03737792 -0.00013464 0.00002779 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.04387815 -0.00009845 0.00002557 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05989713 -0.00000367 -0.00000198 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.13184608 -0.00001032 -0.00001364 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17351412 0.00000290 0.00000462 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.26974885 -0.00001111 0.00001547 0.00000000 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0.00001407 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.005 -0.40368066 0.00029272 0.00041464 0.00000012 VJTIM 1 Mu1.0017 In2.006 In2.005 -0.39913750 -0.00015659 -0.00017758 0.00000003 VJTIM 1 Mu1.0018 In2.006 In2.005 -0.36024621 -0.00020418 -0.00049384 0.00000010 VJTIM 1 Mu1.0019 In2.006 In2.005 -0.35112539 0.00008267 0.00010682 0.00000001 VJTIM 1 Mu1.0020 In2.006 In2.005 -0.11828063 -0.00064192 -0.00041940 0.00000027 VJTIM 1 Mu1.0021 In2.006 In2.005 -0.11508983 -0.00012053 -0.00006709 0.00000001 VJTIM 1 Mu1.0001 In2.007 In2.003 -0.30567861 -0.00001602 -0.00001645 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.003 -0.25183891 0.00001959 0.00002075 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.10556048 0.00009342 0.00004994 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.04138468 0.00110625 0.00028306 0.00000031 VJTIM 1 Mu1.0005 In2.007 In2.003 -0.03132936 0.00037047 0.00006286 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.003 -0.02482914 -0.00011619 -0.00001710 0.00000000 VJTIM 1 Mu1.0007 In2.007 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0.00015463 0.00020356 0.00000003 VJTIM 1 Mu1.0016 In2.007 In2.004 -0.34502810 -0.00005428 -0.00026165 0.00000001 VJTIM 1 Mu1.0017 In2.007 In2.004 -0.34048494 0.00020263 0.00019811 0.00000004 VJTIM 1 Mu1.0018 In2.007 In2.004 -0.30159365 -0.00055464 -0.00034671 0.00000019 VJTIM 1 Mu1.0019 In2.007 In2.004 -0.29247282 0.00031641 0.00035604 0.00000011 VJTIM 1 Mu1.0020 In2.007 In2.004 -0.05962806 -0.00334381 -0.00109859 0.00000367 VJTIM 1 Mu1.0021 In2.007 In2.004 -0.05643726 -0.00031891 -0.00009838 0.00000003 VJTIM 1 Mu1.0001 In2.007 In2.005 -1.00356596 -0.00001895 -0.00002530 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.94972627 -0.00001031 -0.00001797 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.80344783 0.00003853 0.00000764 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.73927204 -0.00534962 -0.00471805 0.00002524 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.72921672 0.00011922 0.00014135 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.72271650 0.00021776 0.00022568 0.00000005 VJTIM 1 Mu1.0007 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1 Mu1.0001 In2.008 In2.005 -1.03775381 -0.00000488 -0.00000599 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.98391411 -0.00000011 0.00000041 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.83763568 -0.00005892 -0.00007521 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.77345988 -0.00364907 -0.00317382 0.00001158 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.76340456 0.00004808 0.00005856 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.75690434 0.00006387 0.00007342 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.74088535 -0.00003336 -0.00003404 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.66893640 -0.00007545 -0.00008561 0.00000001 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.62726836 0.00002752 0.00003282 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.005 -0.53103363 0.00000946 -0.00000224 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.005 -0.53021823 0.00005968 0.00003594 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.005 -0.52363701 0.00003617 0.00002397 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.005 -0.48313638 -0.00001632 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0.00000006 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.46314134 -0.00037946 -0.00076694 0.00000029 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.45402052 0.00024960 0.00028072 0.00000007 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.22117576 0.00130892 0.00120457 0.00000158 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.21798496 0.00036850 0.00032357 0.00000012 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.10646109 -0.00000933 -0.00000408 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.05262140 0.00002572 0.00002007 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.90634296 -0.00020017 -0.00015263 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.84216717 0.00199400 0.00167584 0.00000334 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.83211185 0.00023254 0.00019448 0.00000005 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.82561163 -0.00016642 -0.00015312 0.00000003 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.80959264 0.00002363 0.00001776 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.73764369 0.00002760 0.00000682 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.69597565 0.00002353 0.00002744 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.59974092 -0.00008135 -0.00017637 0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.59892552 -0.00024553 -0.00023857 0.00000006 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.59234429 -0.00001812 -0.00003452 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.55184366 0.00005196 0.00002819 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.55079805 0.00005318 -0.00026738 -0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.54315786 0.00001876 0.00004967 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.52431474 0.00008196 0.00012900 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.51977158 -0.00005249 -0.00004862 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.48088029 -0.00020938 -0.00002311 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.47175946 -0.00005966 -0.00006718 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.23891470 -0.00359520 -0.00342909 0.00001233 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.23572390 -0.00022635 -0.00020459 0.00000005 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.36013448 0.00001168 0.00001250 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.30629479 -0.00002853 -0.00002993 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.16001635 -0.00005244 -0.00002953 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.09584055 -0.00056221 -0.00028499 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.08578524 -0.00041909 -0.00018315 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.07928501 0.00030947 0.00012985 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.06326603 0.00000309 0.00000111 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.00868292 0.00004151 -0.00000165 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.05035096 -0.00000052 -0.00000054 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14658569 0.00007822 -0.00005770 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14740110 -0.00001239 0.00001130 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15398232 0.00006602 -0.00004617 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19448295 -0.00024786 0.00020492 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19552856 0.00035649 -0.00030047 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.20316875 0.00011060 -0.00009668 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22201188 0.00023837 -0.00021587 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22655503 0.00027474 -0.00024791 -0.00000007 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26544632 0.00005700 -0.00005232 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27456715 0.00008114 -0.00007997 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.98163033 -0.00004125 -0.00003199 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.92779063 0.00011918 0.00008940 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.78151219 0.00075199 0.00060959 0.00000046 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.71733640 0.00176408 0.00166550 0.00000294 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.70728108 0.00137412 0.00124535 0.00000171 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.70078086 -0.00097422 -0.00091004 0.00000089 VJTIM 1 Mu1.0007 In2.009 In2.004 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VJTIM 1 Mu1.0020 In2.009 In2.004 -0.11408394 0.00073178 0.00040713 0.00000030 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.11089314 0.00067768 0.00036434 0.00000025 VJTIM 1 Mu1.0001 In2.009 In2.005 -1.05802184 0.00001296 0.00000552 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.005 -1.00418214 -0.00001465 -0.00001128 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.85790371 -0.00024209 -0.00016565 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.79372791 -0.00003182 0.00001150 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.78367259 -0.00025439 -0.00022878 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.77717237 0.00006456 0.00007420 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.76115339 -0.00000600 0.00000085 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.68920443 0.00000803 0.00003595 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64753640 -0.00000374 -0.00001002 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55130166 0.00013346 0.00009931 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.55048626 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0.00000036 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52684382 -0.00055111 -0.00057011 0.00000031 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52230066 -0.00082448 -0.00085416 0.00000070 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.48340937 -0.00009496 -0.00008429 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47428855 -0.00012630 -0.00012057 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.24144379 -0.00088900 -0.00082277 0.00000073 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.23825299 -0.00081725 -0.00075878 0.00000062 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.12672912 0.00000137 0.00000151 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.07288943 -0.00002368 -0.00001701 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.92661099 0.00073174 0.00053556 0.00000039 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.86243520 -0.00005648 -0.00006689 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.85237988 -0.00004504 -0.00003523 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.84587966 0.00009499 0.00008216 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.007 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VJTIM 1 Mu1.0020 In2.009 In2.007 -0.25918273 0.00038756 0.00036242 0.00000014 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.25599193 0.00036523 0.00034409 0.00000013 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.16091697 -0.00000729 -0.00000522 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.10707727 0.00002787 0.00001809 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.96079883 -0.00006208 -0.00006439 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.89662304 0.00040026 0.00032484 0.00000013 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.88656772 0.00026813 0.00021219 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.88006750 -0.00020874 -0.00017240 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.86404851 0.00000185 0.00000236 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.79209956 -0.00001961 -0.00001575 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.75043152 0.00001060 0.00000793 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.65419679 0.00012485 0.00007047 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.65338139 -0.00005492 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In1.005 4.16175595 -0.13339538 0.03226769 -0.00430436 VJTIM 2 Mu2.0022 In2.002 In1.005 4.20917276 0.12832257 -0.03068221 -0.00393722 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21013006 0.12488940 -0.02985934 -0.00372911 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.05759352 -0.00001006 -0.00000364 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.03478280 0.00002223 0.00000543 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.09572470 0.00015382 -0.00008943 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.10242521 0.00018428 -0.00011415 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.16529142 -0.00073853 0.00070195 -0.00000052 VJTIM 2 Mu2.0006 In2.003 In1.009 0.17198543 -0.00064329 0.00062663 -0.00000040 VJTIM 2 Mu2.0007 In2.003 In1.009 0.17631108 -0.00014499 0.00014741 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.24617476 0.00015109 -0.00017196 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26434570 -0.00000299 0.00000329 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.14147123 -0.00000815 -0.00000880 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.11866052 -0.00002486 -0.00001483 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.01184698 0.00011040 -0.00000877 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.01854750 0.00013328 -0.00001646 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.08141371 -0.00028161 0.00014940 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.08810771 -0.00069853 0.00038427 -0.00000027 VJTIM 2 Mu2.0007 In2.003 In1.010 0.09243337 -0.00024589 0.00015389 -0.00000004 VJTIM 2 Mu2.0008 In2.003 In1.010 0.16229705 -0.00024123 0.00026207 -0.00000006 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18046799 -0.00001888 0.00001632 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23953100 0.00000293 -0.00001117 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.14837394 0.00001660 0.00001415 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.12556323 0.00000287 -0.00000041 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.00494427 0.00005383 -0.00000162 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.01164479 0.00005581 -0.00000389 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.07451100 -0.00120478 0.00054918 -0.00000066 VJTIM 2 Mu2.0006 In2.003 In1.011 0.08120500 0.00022447 -0.00012875 -0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.011 0.08553066 0.00008654 -0.00005978 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.011 0.15539434 0.00006861 -0.00016284 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.011 0.17356527 0.00000059 -0.00000434 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.011 0.23262829 -0.00006657 0.00007369 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.22133694 0.00001041 0.00001231 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.19852623 -0.00001568 -0.00000744 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.06801872 -0.00001662 -0.00000506 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.06131821 -0.00000833 -0.00000018 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.00154800 -0.00054745 0.00000440 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.012 0.00824201 -0.00067774 0.00003295 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.012 0.01256766 -0.00002372 -0.00000155 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.08243134 -0.00013899 0.00007425 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.10060228 -0.00001076 0.00000472 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15966529 -0.00004888 0.00003724 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24397120 0.00019072 -0.00017258 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24575809 -0.00009850 0.00009046 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.25067540 -0.00007540 0.00007110 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29289408 -0.00027920 0.00027675 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29324613 0.00003837 -0.00003591 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29957660 -0.00021600 0.00022903 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.23152065 0.00002263 0.00002817 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.20870993 -0.00001239 -0.00000681 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.07820243 -0.00006119 -0.00003311 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.07150191 0.00011676 0.00005081 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.00863570 0.00021969 0.00000816 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.00194170 0.00012272 0.00000132 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 0.00238396 0.00030973 -0.00000500 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.07224764 -0.00026020 0.00013553 -0.00000004 VJTIM 2 Mu2.0009 In2.003 In1.013 0.09041857 0.00001334 -0.00000571 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14948159 0.00011808 -0.00010179 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23378749 -0.00007788 0.00006040 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23557439 0.00012045 -0.00010303 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.24049169 0.00006967 -0.00006718 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28271038 0.00017150 -0.00016015 -0.00000003 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28306242 -0.00011251 0.00011078 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28939289 0.00028606 -0.00028146 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.26159444 0.00001476 0.00001605 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.23878373 -0.00004144 -0.00005741 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.10827622 0.00013068 0.00007670 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.10157571 -0.00000905 -0.00001013 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.03870950 -0.00183887 -0.00041890 0.00000077 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.03201549 0.00116892 0.00022995 0.00000027 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.02768984 0.00020766 0.00002851 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.04217384 -0.00018952 0.00005783 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.014 0.06034478 0.00002735 -0.00001068 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11940779 0.00006984 -0.00004685 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.20371370 0.00024438 -0.00021886 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20550059 0.00008909 -0.00008205 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.21041790 0.00005230 -0.00006020 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.25263658 -0.00034779 0.00032161 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.25298862 -0.00021508 0.00020307 -0.00000004 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25931910 0.00010236 -0.00009310 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27463051 -0.00015325 0.00017859 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28477994 0.00020714 -0.00020949 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.27381546 -0.00000516 -0.00000520 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.25100474 0.00000840 0.00001606 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.12049724 -0.00010483 -0.00006811 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.11379672 -0.00003947 -0.00002243 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.05093051 0.00062867 0.00020859 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.04423651 -0.00083081 -0.00020594 0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.03991085 -0.00016483 -0.00003160 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.02995283 0.00005058 -0.00001010 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04812376 0.00001124 -0.00000348 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10718678 -0.00005000 0.00002636 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.19149268 0.00006895 -0.00005560 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.19327958 -0.00011591 0.00010396 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19819688 -0.00010962 0.00009864 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.24041557 -0.00030519 0.00028682 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.015 0.24076761 0.00010531 -0.00010216 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24709808 -0.00045461 0.00042288 -0.00000019 VJTIM 2 Mu2.0017 In2.003 In1.015 0.26240950 0.00017057 -0.00017415 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27255893 -0.00001866 0.00001348 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.30262550 -0.00000163 -0.00000025 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.27981479 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In2.003 In1.016 0.21195756 0.00011305 -0.00010096 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21828804 0.00024335 -0.00023892 -0.00000006 VJTIM 2 Mu2.0017 In2.003 In1.016 0.23359945 0.00031053 -0.00029072 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.24374888 0.00016249 -0.00016132 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.016 0.28126932 0.00033225 -0.00032986 -0.00000011 VJTIM 2 Mu2.0020 In2.003 In1.016 0.29277779 0.00032872 -0.00034742 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.31578331 0.00001438 0.00001652 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.29297260 -0.00001950 -0.00000848 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.16246510 0.00016711 0.00014367 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.15576458 0.00011094 0.00009588 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09289837 -0.00159445 -0.00085064 0.00000136 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.08620437 -0.00014976 -0.00009197 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.08187871 0.00003465 0.00001545 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.01201503 -0.00019714 -0.00001531 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00615591 -0.00004123 0.00000156 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.06521892 -0.00006831 0.00002598 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14952483 0.00008534 -0.00006958 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.15131172 -0.00001043 0.00000410 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15622903 0.00004921 -0.00003643 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19844771 -0.00011218 0.00007440 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19879975 0.00004167 -0.00004314 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.20513023 0.00015218 -0.00014649 -0.00000002 VJTIM 2 Mu2.0017 In2.003 In1.017 0.22044164 -0.00001715 0.00000730 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.23059107 0.00020597 -0.00018805 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26811151 0.00015156 -0.00020251 -0.00000003 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27961998 0.00021659 -0.00023226 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.10192153 -0.00000422 -0.00000366 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.07911081 0.00002236 0.00000982 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.05139669 0.00014207 -0.00004378 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 0.05809720 0.00017656 -0.00006299 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.12096341 -0.00037981 0.00027907 -0.00000011 VJTIM 2 Mu2.0006 In2.004 In1.007 0.12765742 -0.00026182 0.00018881 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.007 0.13198308 -0.00000525 -0.00000905 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.20184675 0.00023507 -0.00033251 -0.00000008 VJTIM 2 Mu2.0009 In2.004 In1.007 0.22001769 -0.00000411 0.00000235 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27908071 -0.00001140 0.00002573 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.12615769 0.00001295 0.00000091 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.10334697 0.00004920 -0.00001764 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.02716053 -0.00001128 0.00000054 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.03386104 -0.00002882 0.00000760 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.09672725 -0.00023691 0.00017761 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.008 0.10342126 0.00032188 -0.00018412 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.008 0.10774691 0.00028037 0.00006807 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.17761059 0.00042939 0.00073030 0.00000031 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19578153 0.00002047 -0.00000441 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25484454 -0.00008997 0.00009600 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.67908937 0.00000486 -0.00000223 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.65627865 -0.00007800 -0.00009438 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.52577115 -0.00077980 -0.00083987 0.00000065 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.51907063 -0.00097217 -0.00108351 0.00000105 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.45620442 0.00258311 0.00296392 0.00000766 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.44951042 0.00263060 0.00303178 0.00000798 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.44518476 0.00016717 0.00020241 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37532108 -0.00049965 -0.00068809 0.00000034 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35715015 0.00001282 0.00001306 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.29808713 -0.00002807 -0.00004402 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21378122 0.00000121 -0.00002494 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21199433 0.00001162 0.00000884 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.20707703 -0.00001721 0.00000823 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16485834 -0.00018119 -0.00018779 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16450630 -0.00006081 -0.00006752 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.15817583 -0.00030971 -0.00028304 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14286441 0.00000124 0.00000754 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13271498 0.00000932 0.00001741 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09519454 0.00005088 0.00003990 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08368607 0.00001946 0.00000616 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10094422 0.00000222 -0.00000284 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.14836103 0.00039041 -0.00032799 -0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.009 0.14997375 -0.00048105 0.00040045 -0.00000019 VJTIM 2 Mu2.0024 In2.004 In1.009 0.19732507 0.00013287 -0.00011571 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.76296708 0.00003787 0.00001856 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.74015636 0.00008208 0.00004371 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.60964886 -0.00037886 -0.00038623 0.00000015 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.60294835 -0.00088447 -0.00091307 0.00000081 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54008214 0.00117898 0.00128881 0.00000152 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.53338813 0.00318535 0.00354825 0.00001130 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.52906248 0.00090190 0.00093887 0.00000085 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.45919880 0.00103868 0.00086430 0.00000090 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44102786 0.00004725 0.00006215 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38196485 -0.00002888 -0.00006098 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29765894 0.00002615 0.00000678 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29587205 -0.00002890 -0.00000449 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29095474 -0.00001602 -0.00000489 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24873606 -0.00010075 -0.00008546 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24838401 -0.00008989 -0.00008943 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24205354 -0.00018823 -0.00021547 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22674213 -0.00020542 -0.00019670 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21659269 -0.00014298 -0.00013077 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17907225 -0.00064158 -0.00057718 0.00000037 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16756378 -0.00024271 -0.00023497 0.00000006 VJTIM 2 Mu2.0021 In2.004 In1.010 0.01706651 -0.00010235 0.00001114 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.06448331 0.00017424 -0.00006565 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.06609603 0.00035695 -0.00012076 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.010 0.11344735 -0.00118569 0.00077750 -0.00000092 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.76986979 -0.00002323 0.00000177 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.74705908 -0.00001384 0.00008665 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.61655157 -0.00084864 -0.00084853 0.00000072 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.60985106 0.00012681 0.00014100 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.54698485 0.00433287 0.00475212 0.00002059 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.54029084 -0.00126729 -0.00141545 0.00000179 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.53596519 -0.00031048 -0.00006614 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.46610151 -0.00035742 0.00065051 -0.00000023 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44793057 -0.00003860 -0.00004080 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.38886756 0.00023605 0.00028489 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30456165 0.00003701 -0.00000237 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30277476 0.00003524 0.00003573 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29785745 -0.00003876 -0.00005205 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25563877 0.00009101 0.00008959 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25528672 0.00007467 0.00001024 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.24895625 0.00002588 0.00006784 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23364484 0.00006023 0.00006674 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22349541 -0.00020028 -0.00022210 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18597496 0.00013610 0.00018943 0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17446649 -0.00071005 -0.00057640 0.00000041 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01016380 0.00022417 -0.00001481 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.05758060 -0.00081509 0.00024497 -0.00000020 VJTIM 2 Mu2.0023 In2.004 In1.011 0.05919332 -0.00027687 0.00009987 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.10654464 0.00287300 -0.00177685 -0.00000510 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.84283279 0.00001289 0.00000125 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.82002207 0.00003424 0.00001166 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.68951457 -0.00039597 -0.00037484 0.00000015 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.68281405 -0.00054773 -0.00053503 0.00000029 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.61994784 0.00255261 0.00244280 0.00000624 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.61325384 0.00274852 0.00279078 0.00000767 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.60892818 0.00048517 0.00039041 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.53906450 0.00046254 0.00042721 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52089357 -0.00000966 -0.00000857 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46183055 0.00012177 0.00012309 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.37752465 0.00004306 0.00002503 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37573775 -0.00001478 0.00000911 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37082045 -0.00003391 -0.00004464 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.32860176 0.00036392 0.00038435 0.00000014 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.32824972 -0.00005027 -0.00005231 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32191925 0.00026986 0.00030593 0.00000008 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30660783 -0.00010988 -0.00015635 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29645840 -0.00015293 -0.00020722 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.25893796 -0.00072638 -0.00076768 0.00000056 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24742949 -0.00067507 -0.00071382 0.00000048 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.06279920 -0.00003440 -0.00001204 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.01538239 -0.00064273 -0.00005855 0.00000004 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.01376967 0.00073649 0.00005984 0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.012 0.03358165 0.00009131 -0.00001927 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.85301649 -0.00009082 -0.00010860 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.83020578 0.00008014 -0.00009155 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.69969827 0.00017808 0.00015333 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.69299776 -0.00043251 -0.00041939 0.00000018 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.63013155 -0.00132334 -0.00123418 0.00000163 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.62343754 -0.00036825 -0.00042471 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.61911189 -0.00075524 -0.00110383 0.00000083 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.54924821 0.00107517 0.00027706 0.00000030 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53107727 0.00006136 0.00007271 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47201426 -0.00031796 -0.00038558 0.00000012 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38770835 -0.00001131 -0.00000878 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38592146 0.00003381 -0.00001334 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38100415 0.00001503 0.00000599 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.33878547 -0.00000256 -0.00002540 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.33843342 0.00002368 0.00011720 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33210295 -0.00032253 -0.00041353 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31679154 0.00003361 -0.00002945 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30664211 0.00002121 0.00004268 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.26912166 0.00024601 0.00015251 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25761319 0.00033091 0.00037085 0.00000012 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.07298290 -0.00033158 -0.00011504 0.00000004 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.02556610 0.00061251 0.00008418 0.00000005 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.02395338 -0.00201388 -0.00027425 0.00000055 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02339794 -0.00221799 0.00032056 -0.00000071 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.88309029 -0.00004378 -0.00004996 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.86027957 0.00014517 0.00007565 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.72977207 -0.00183530 -0.00160596 0.00000295 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.72307156 0.00052843 0.00049239 0.00000026 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.66020534 0.00732358 0.00708829 0.00005191 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.65351134 -0.00447705 -0.00453846 0.00002032 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.64918568 -0.00044324 -0.00046203 0.00000020 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.57932201 0.00068455 0.00053161 0.00000036 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56115107 -0.00000277 0.00000668 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50208805 -0.00024211 -0.00023282 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.41778215 0.00008447 0.00002328 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41599525 0.00009394 0.00000122 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41107795 -0.00017853 -0.00021693 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.36885927 0.00054820 0.00052883 0.00000029 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.36850722 0.00037070 0.00043848 0.00000016 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36217675 -0.00002786 -0.00006367 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34686533 0.00041490 0.00025044 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33671590 -0.00037960 -0.00040799 0.00000015 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.29919546 -0.00045904 -0.00059126 0.00000027 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28768699 -0.00009556 -0.00018053 0.00000002 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.10305670 -0.00002224 0.00003205 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.05563990 -0.00065546 -0.00021324 0.00000014 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.05402718 -0.00239572 -0.00071546 0.00000171 VJTIM 2 Mu2.0024 In2.004 In1.014 -0.00667586 -0.00136430 -0.00005529 0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.89531130 0.00003754 0.00002518 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.87250059 -0.00005004 -0.00007431 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.74199308 0.00078961 0.00072291 0.00000057 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.73529257 -0.00045228 -0.00037069 0.00000017 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.67242636 -0.00261161 -0.00270514 0.00000706 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.66573235 0.00316103 0.00297790 0.00000941 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.66140670 0.00053067 0.00048001 0.00000025 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.59154302 -0.00023301 -0.00023991 0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57337208 -0.00005576 -0.00006344 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51430907 0.00016039 0.00016880 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43000316 0.00006947 0.00007972 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.42821627 -0.00006734 -0.00001041 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42329896 -0.00003146 -0.00001826 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38108028 0.00054946 0.00057123 0.00000031 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38072824 -0.00014542 -0.00014102 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37439776 0.00095748 0.00096930 0.00000093 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.35908635 -0.00035020 -0.00029484 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34893692 0.00006913 0.00006794 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31141647 -0.00033435 -0.00047641 0.00000016 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29990800 -0.00053346 -0.00060040 0.00000032 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11527771 0.00000977 -0.00001253 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06786091 -0.00081640 -0.00034330 0.00000028 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06624819 0.00234504 0.00087756 0.00000206 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01889687 -0.00080189 -0.00008656 0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.92412135 0.00003134 0.00000335 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.90131063 0.00000600 -0.00004845 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.77080313 -0.00067553 -0.00066166 0.00000045 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.76410262 -0.00170555 -0.00161310 0.00000275 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.70123641 0.00323375 0.00314801 0.00001018 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.69454240 0.00750141 0.00750158 0.00005627 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.69021674 0.00102312 0.00089292 0.00000091 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.62035307 0.00074694 0.00059838 0.00000045 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60218213 0.00009245 0.00011384 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.54311911 -0.00003166 -0.00007042 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.45881321 -0.00003007 -0.00004467 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.45702631 -0.00006220 -0.00002336 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45210901 0.00009444 0.00012485 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.40989033 -0.00087908 -0.00093074 0.00000082 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.40953828 -0.00035182 -0.00031410 0.00000011 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.40320781 -0.00095774 -0.00108002 0.00000103 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.38789639 -0.00050653 -0.00053051 0.00000027 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.37774696 -0.00021038 -0.00027534 0.00000006 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34022652 -0.00061474 -0.00087597 0.00000054 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.32871805 -0.00087962 -0.00100227 0.00000088 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.14408776 0.00004627 0.00002100 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09667096 0.00108713 0.00059358 0.00000065 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09505824 -0.00018434 -0.00017858 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04770692 -0.00166212 -0.00044240 0.00000074 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.93727916 -0.00001271 -0.00000140 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.91446844 0.00009647 0.00015040 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.78396094 -0.00167050 -0.00146020 0.00000244 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.77726043 -0.00056589 -0.00053758 0.00000030 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.71439422 0.00698642 0.00664012 0.00004639 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.70770021 0.00095404 0.00096891 0.00000092 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.70337455 0.00023574 0.00024376 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.63351088 0.00081696 0.00091192 0.00000074 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.61533994 0.00005563 0.00004885 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.55627692 0.00019582 0.00017619 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47197102 0.00007815 0.00000126 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47018412 0.00002850 0.00003923 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.46526682 -0.00009870 -0.00009846 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42304814 -0.00008969 -0.00013707 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42269609 0.00013920 0.00000922 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41636562 -0.00052643 -0.00053469 0.00000028 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40105420 0.00005538 0.00005457 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39090477 -0.00046198 -0.00048875 0.00000023 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35338433 -0.00070573 -0.00051409 0.00000036 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34187586 -0.00039877 -0.00048596 0.00000019 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15724557 -0.00003585 -0.00001550 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10982877 -0.00029578 -0.00008033 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10821605 -0.00056446 -0.00032654 0.00000018 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.06086473 0.00305408 0.00103888 0.00000317 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.17831304 -0.00000531 -0.00000254 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.15550232 0.00002861 0.00002179 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.02499482 -0.00010502 -0.00001606 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.01829431 -0.00012812 -0.00001445 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.04457190 -0.00015294 0.00002538 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.05126591 -0.00038791 0.00011450 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.05559156 0.00005800 -0.00002487 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.12545524 0.00030646 -0.00028953 -0.00000009 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14362618 0.00000166 -0.00000192 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20268920 -0.00000111 0.00000059 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28699510 -0.00006161 0.00006746 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28878199 0.00002257 -0.00002605 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29369930 0.00002368 -0.00002514 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.20254920 -0.00002933 -0.00000022 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.17973849 0.00005715 -0.00002112 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.04923098 0.00005037 0.00001125 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.04253047 0.00000024 0.00000274 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.02033574 -0.00008739 0.00000483 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.02702975 -0.00000675 -0.00001058 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.03135540 -0.00021266 0.00001000 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.10121908 0.00053740 0.00046220 0.00000025 VJTIM 2 Mu2.0009 In2.005 In1.008 0.11939002 -0.00000752 0.00002555 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.17845303 0.00001100 -0.00001046 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.26275894 -0.00000212 0.00001142 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26454583 -0.00005911 0.00006066 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.26946314 -0.00005579 0.00005013 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.75548088 0.00000056 -0.00000453 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.73267016 -0.00008212 -0.00009226 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.60216266 0.00030091 0.00030254 0.00000009 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.59546215 0.00038568 0.00039762 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.53259593 0.00209118 0.00207879 0.00000435 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.52590193 0.00304849 0.00327695 0.00000999 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.52157627 -0.00019768 -0.00024285 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45171259 -0.00053848 -0.00071591 0.00000039 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43354166 -0.00001207 -0.00001871 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37447864 0.00000682 0.00000665 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.29017274 -0.00000110 0.00001559 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.28838584 -0.00002408 -0.00002693 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.28346854 0.00004435 0.00003775 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.24124985 -0.00000131 -0.00000640 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.24089781 0.00003771 0.00006271 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.23456734 0.00008521 0.00011226 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21925592 -0.00012640 -0.00012973 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20910649 -0.00011689 -0.00010924 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.17158605 0.00004219 0.00007191 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.16007758 0.00008408 0.00006933 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.009 0.02455271 -0.00000050 -0.00000027 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.07196952 -0.00017850 0.00006992 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.009 0.07358224 0.00023260 -0.00009171 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.12093356 -0.00001353 0.00000619 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.83935859 -0.00003471 -0.00002928 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.81654788 0.00005396 0.00001419 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.68604037 0.00029538 0.00023794 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.67933986 0.00059049 0.00057539 0.00000034 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.61647365 0.00056932 0.00053810 0.00000031 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.60977964 0.00239087 0.00241013 0.00000576 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.60545399 -0.00024569 -0.00028029 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.53559031 0.00106096 0.00078850 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51741937 -0.00001294 -0.00002070 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45835636 0.00001214 0.00001580 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.37405045 -0.00001791 0.00000565 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.37226356 -0.00002347 -0.00005738 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36734625 0.00009943 0.00011310 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32512757 -0.00001710 -0.00002349 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32477552 0.00008382 0.00011548 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31844505 0.00001529 0.00003252 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.30313364 0.00011668 0.00014789 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.29298421 -0.00000111 -0.00000280 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25546376 0.00005987 0.00002834 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.24395529 0.00004753 0.00005533 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.05932500 0.00002272 0.00000883 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 -0.01190820 -0.00049174 -0.00003430 0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.010 -0.01029548 0.00004705 0.00000264 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.03705584 0.00018304 -0.00003856 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.84626130 0.00003504 0.00000467 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.82345059 0.00000203 0.00009373 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.69294308 0.00031372 0.00033012 0.00000010 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.68624257 -0.00027590 -0.00033464 0.00000009 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.62337636 0.00279695 0.00264056 0.00000739 VJTIM 2 Mu2.0006 In2.005 In1.011 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VJTIM 2 Mu2.0019 In2.005 In1.011 -0.26236647 -0.00004554 0.00013815 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.25085800 0.00008907 0.00010419 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.06622771 -0.00012532 -0.00004703 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.01881091 0.00086783 0.00009960 0.00000009 VJTIM 2 Mu2.0023 In2.005 In1.011 -0.01719819 0.00019909 0.00001727 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.03015313 -0.00042622 0.00007241 -0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.91922430 0.00000759 0.00002048 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.89641358 0.00001515 -0.00000644 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.76590608 -0.00002513 0.00000013 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.75920557 0.00004698 0.00006943 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.69633935 0.00141735 0.00141410 0.00000200 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.68964535 0.00158425 0.00147596 0.00000234 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.68531969 0.00014527 0.00025350 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.61545602 0.00042142 0.00033817 0.00000014 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59728508 -0.00001080 -0.00001391 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53822206 -0.00000305 -0.00000449 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.45391616 -0.00010098 -0.00007718 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.45212926 -0.00002304 -0.00004358 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.44721196 0.00016651 0.00017427 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.40499328 -0.00006669 -0.00007911 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.40464123 0.00003981 0.00005794 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39831076 -0.00001868 -0.00001661 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38299934 0.00014771 0.00018755 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.37284991 0.00017200 0.00020149 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33532947 -0.00001840 0.00000409 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32382100 0.00001490 0.00002237 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.13919071 0.00000548 0.00000340 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.09177391 0.00000857 0.00001277 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.09016119 -0.00003383 -0.00002254 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.04280987 0.00001028 0.00000249 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.92940800 0.00004321 0.00009374 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.90659729 0.00010792 -0.00006311 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.77608978 -0.00044044 -0.00030356 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.76938927 0.00072865 0.00061440 0.00000045 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.70652306 -0.00075311 -0.00074703 0.00000056 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.69982905 0.00133466 0.00139306 0.00000186 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.69550340 0.00061470 0.00085592 0.00000053 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.62563972 0.00128340 0.00035360 0.00000045 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60746878 -0.00008023 -0.00009134 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54840577 0.00004923 0.00005416 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46409986 -0.00001769 -0.00002352 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46231297 0.00001220 0.00002209 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45739566 0.00008638 0.00009934 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41517698 -0.00002431 -0.00000451 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41482494 0.00010704 0.00012845 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40849446 -0.00006932 -0.00007890 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39318305 -0.00030203 -0.00044362 0.00000013 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38303362 0.00019557 0.00021876 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34551317 0.00011334 -0.00009025 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33400470 -0.00013179 -0.00016095 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.14937441 0.00053159 0.00038701 0.00000021 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.10195761 -0.00081755 -0.00046694 0.00000038 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.10034489 0.00011462 0.00006288 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.05299357 0.00036120 0.00010578 0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.95948180 -0.00006545 -0.00003974 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.93667108 0.00009307 0.00003206 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.80616358 0.00081133 0.00065365 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.79946307 -0.00073752 -0.00065884 0.00000049 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.73659686 0.00486109 0.00437286 0.00002126 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.72990285 -0.00328940 -0.00304348 0.00001001 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.72557719 -0.00029093 -0.00028176 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.65571352 0.00057121 0.00038879 0.00000022 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63754258 -0.00002737 -0.00002327 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57847956 0.00002542 0.00002727 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49417366 -0.00006676 -0.00003398 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49238676 0.00006574 0.00010920 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48746946 0.00013360 0.00014331 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44525078 -0.00005220 -0.00004149 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44489873 -0.00002983 -0.00003448 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43856826 0.00000225 0.00000485 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42325684 0.00003410 -0.00021465 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41310741 0.00000569 0.00001489 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37558697 0.00032154 0.00022755 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36407850 0.00003906 0.00004988 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.17944821 0.00024721 0.00024574 0.00000006 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.13203141 -0.00028000 -0.00019902 0.00000006 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.13041869 0.00024662 0.00015661 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.08306737 0.00013777 0.00006158 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.97170281 0.00003617 0.00004273 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.94889210 -0.00006203 -0.00007800 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.81838460 -0.00038326 -0.00031991 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.81168408 0.00043283 0.00037446 0.00000016 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.74881787 -0.00204508 -0.00193596 0.00000396 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.74212386 0.00229588 0.00193910 0.00000445 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.73779821 0.00015479 0.00019318 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.66793453 -0.00021669 -0.00022031 0.00000005 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.64976359 -0.00000962 -0.00001091 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59070058 -0.00001517 -0.00001765 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 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2 Mu2.0024 In2.005 In1.015 -0.09528838 0.00007834 0.00003804 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.016 -1.00051286 0.00000569 0.00002051 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.97770214 -0.00001758 -0.00006278 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.84719464 0.00003870 0.00005722 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.84049413 0.00055423 0.00051842 0.00000029 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.77762792 0.00230195 0.00217878 0.00000502 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.77093391 0.00544615 0.00500639 0.00002727 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.76660826 0.00014258 0.00022916 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.69674458 0.00083006 0.00060383 0.00000050 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.67857364 -0.00001970 -0.00002495 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.61951063 0.00001157 0.00001250 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.53520472 0.00009990 0.00010092 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.53341783 -0.00004840 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-1.01367067 -0.00003152 -0.00004470 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.99085995 0.00008164 0.00012383 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.86035245 0.00058724 0.00048239 0.00000028 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.85365194 -0.00021245 -0.00017998 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.79078573 0.00503256 0.00444724 0.00002238 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.78409172 0.00057562 0.00053008 0.00000031 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.77976607 -0.00005769 -0.00004225 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.70990239 0.00072804 0.00076451 0.00000056 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69173145 0.00002138 0.00001561 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63266844 -0.00001036 -0.00001088 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.54836253 0.00000356 0.00004322 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54657564 -0.00001363 -0.00002532 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54165833 0.00006853 0.00007273 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.49943965 -0.00001962 -0.00001409 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.49908760 0.00008086 0.00015105 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49275713 0.00005738 0.00006618 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47744572 -0.00005349 -0.00000226 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46729628 0.00014179 0.00015090 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.42977584 -0.00036618 -0.00000776 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41826737 0.00002196 0.00003202 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.23363708 -0.00004698 -0.00004558 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.18622028 0.00037896 0.00034931 0.00000013 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.18460756 0.00014758 0.00012197 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.13725624 -0.00027016 -0.00017811 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.22928138 -0.00002323 -0.00002700 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.20647067 -0.00000597 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In1.007 0.28530169 -0.00003441 0.00005068 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.29163216 -0.00046089 0.00051362 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.25351754 -0.00002918 0.00002464 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.23070683 0.00002455 -0.00002003 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.10019932 -0.00012924 -0.00009072 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.09349881 0.00013675 0.00009605 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.03063260 -0.00049009 -0.00008439 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.02393859 -0.00002439 0.00001821 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.01961294 -0.00032520 0.00003235 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.05025074 0.00031889 0.00019874 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06842168 0.00000038 0.00001296 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12748469 0.00001974 -0.00001416 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.21179060 0.00014873 -0.00011852 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21357749 -0.00010593 0.00007945 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21849480 -0.00006855 0.00005353 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.26071348 -0.00023901 0.00021856 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.26106552 0.00007362 -0.00007441 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26739600 -0.00016970 0.00013762 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.28270741 0.00019671 -0.00015900 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29285684 0.00013841 -0.00023654 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.80644922 0.00008622 0.00007875 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.78363850 -0.00000968 -0.00001821 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.65313100 0.00066853 0.00063572 0.00000042 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.64643049 0.00086463 0.00085277 0.00000074 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58356427 0.00372080 0.00394660 0.00001468 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.57687027 0.00372733 0.00402679 0.00001501 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.57254461 0.00079418 0.00091105 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.50268094 -0.00030083 -0.00041742 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48451000 -0.00001443 -0.00000936 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42544698 0.00015847 0.00019281 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34114108 -0.00005192 -0.00009435 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.33935418 -0.00009727 -0.00007313 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33443688 0.00021861 0.00023427 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29221820 0.00026166 0.00041888 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29186615 0.00008693 0.00011711 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28553568 0.00044209 0.00061136 0.00000027 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27022426 -0.00039168 -0.00045309 0.00000018 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26007483 -0.00035617 -0.00040790 0.00000015 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22255439 -0.00107559 -0.00109992 0.00000118 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21104592 -0.00110637 -0.00112050 0.00000124 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.02641563 -0.00004785 -0.00000755 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02100117 -0.00074298 0.00008974 -0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02261389 0.00086373 -0.00011218 -0.00000010 VJTIM 2 Mu2.0024 In2.006 In1.009 0.06996521 -0.00015707 0.00005456 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.89032693 -0.00003819 -0.00000982 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.86751622 0.00004996 0.00002865 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.73700871 -0.00003138 -0.00002521 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.73030820 0.00108298 0.00101127 0.00000110 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.66744199 0.00020824 0.00028331 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.66074798 0.00195618 0.00205715 0.00000402 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.65642233 -0.00046297 -0.00023620 0.00000011 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.58655865 0.00078238 0.00058669 0.00000046 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56838771 0.00001781 0.00001790 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50932470 0.00006052 0.00008677 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42501879 -0.00012903 -0.00012059 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42323190 -0.00001003 -0.00003197 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41831459 0.00023040 0.00026563 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37609591 0.00013987 0.00017140 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37574387 0.00005616 0.00006807 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36941339 0.00018187 0.00029157 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35410198 -0.00005695 -0.00004931 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34395255 -0.00012089 -0.00010735 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30643210 -0.00021569 -0.00029431 0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29492363 -0.00012342 -0.00013814 0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.11029334 0.00023181 0.00012515 0.00000003 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.06287654 0.00014527 0.00004900 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.06126382 -0.00018767 -0.00005867 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.010 -0.01391250 0.00097456 0.00008299 0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.89722964 0.00005271 -0.00001364 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.87441893 0.00001273 0.00006385 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.74391143 0.00145378 0.00131216 0.00000191 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.73721091 -0.00111481 -0.00101934 0.00000114 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.67434470 0.00446321 0.00442781 0.00001976 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.66765069 -0.00028226 -0.00041032 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.66332504 0.00085468 0.00034730 0.00000030 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.59346136 -0.00023578 0.00054865 -0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57529042 -0.00000627 0.00002194 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51622741 -0.00003299 -0.00004443 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43192150 -0.00003009 -0.00005822 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43013461 -0.00006135 -0.00006842 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42521730 -0.00003021 -0.00003190 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38299862 -0.00000660 0.00008463 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38264658 0.00003402 0.00008460 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37631610 0.00025789 0.00025636 0.00000007 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36100469 -0.00006264 -0.00006794 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35085526 -0.00012354 -0.00019739 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31333481 -0.00037785 -0.00026610 0.00000010 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30182635 -0.00065512 -0.00076506 0.00000050 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11719605 -0.00056888 -0.00032232 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06977925 -0.00078103 -0.00029164 0.00000023 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06816653 0.00086214 0.00030499 0.00000026 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.02081521 -0.00244709 -0.00030731 0.00000075 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.97019264 0.00002197 0.00001753 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.94738192 0.00000671 -0.00000711 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.81687442 0.00066261 0.00052658 0.00000035 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.81017391 0.00089121 0.00074245 0.00000066 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.74730770 0.00091067 0.00069271 0.00000063 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74061369 0.00095745 0.00084284 0.00000081 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.73628803 0.00008471 0.00002408 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.66642436 0.00030622 0.00025032 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64825342 -0.00000128 0.00000616 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.58919040 -0.00005794 -0.00005406 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50488450 0.00015249 0.00011359 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50309760 -0.00012384 -0.00011158 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49818030 0.00000085 0.00002759 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45596162 -0.00030843 -0.00030635 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45560957 0.00006838 0.00007428 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.44927910 -0.00018854 -0.00019635 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43396768 0.00023524 0.00026802 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42381825 0.00019147 0.00023077 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38629781 0.00021329 0.00027946 0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37478934 0.00028750 0.00034773 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.19015905 0.00005412 0.00004018 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.14274225 0.00027080 0.00022390 0.00000006 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.14112953 -0.00037880 -0.00030577 0.00000012 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.09377821 -0.00008310 -0.00004253 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.98037634 -0.00003794 0.00003802 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.95756563 0.00008935 -0.00000938 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.82705813 0.00024562 0.00018906 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.82035761 0.00055336 0.00051130 0.00000028 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.75749140 -0.00026556 -0.00010433 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.75079740 0.00041541 0.00037247 0.00000015 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.74647174 -0.00007135 0.00013557 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.67660806 0.00090824 0.00029850 0.00000027 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65843712 0.00007593 0.00005303 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.59937411 0.00015241 0.00017976 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51506820 -0.00004313 -0.00002181 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51328131 0.00013138 0.00019570 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50836400 0.00027035 0.00031221 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46614532 -0.00013416 -0.00016491 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46579328 -0.00011714 -0.00022080 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.45946280 0.00013780 0.00021047 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44415139 -0.00013715 -0.00030112 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43400196 0.00016076 0.00024880 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39648152 -0.00042915 -0.00071291 0.00000031 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38497305 0.00055234 0.00064657 0.00000036 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.20034275 -0.00049730 -0.00041843 0.00000021 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.15292595 0.00059901 0.00043476 0.00000026 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.15131323 0.00139534 0.00106119 0.00000148 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.10396191 0.00182630 0.00107124 0.00000196 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.01045014 -0.00022639 -0.00013811 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.98763942 0.00008058 0.00004231 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.85713192 0.00315754 0.00246853 0.00000779 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.85043141 -0.00132161 -0.00113191 0.00000150 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.78756520 0.00592612 0.00518278 0.00003071 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.78087119 -0.00472798 -0.00430905 0.00002037 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.77654554 -0.00178558 -0.00148131 0.00000265 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.70668186 0.00052992 0.00034604 0.00000018 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.68851092 0.00024134 0.00020787 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.62944791 0.00020554 0.00020673 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54514200 -0.00000535 -0.00003471 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54335511 0.00017032 0.00024733 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.53843780 0.00031698 0.00034351 0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49621912 -0.00066525 -0.00058985 0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49586707 -0.00048252 -0.00055785 0.00000027 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.48953660 0.00023322 0.00025680 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47422519 0.00065492 0.00053310 0.00000035 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46407575 -0.00039834 -0.00043165 0.00000017 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42655531 -0.00007517 -0.00017793 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41504684 0.00003211 0.00004084 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.23041655 -0.00177453 -0.00154791 0.00000275 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.18299975 0.00111849 0.00098774 0.00000110 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.18138703 0.00233909 0.00197835 0.00000463 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.13403571 0.00097843 0.00070400 0.00000069 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.02267115 0.00013246 0.00010924 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.99986044 -0.00002159 -0.00003783 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.86935294 -0.00147050 -0.00118745 0.00000175 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.86265242 0.00083849 0.00066529 0.00000056 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.79978621 -0.00230807 -0.00215594 0.00000498 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.79309221 0.00280696 0.00239899 0.00000673 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.78876655 0.00110711 0.00093514 0.00000104 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.71890287 -0.00019022 -0.00016644 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70073193 -0.00002663 -0.00001288 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64166892 -0.00002976 -0.00002771 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.55736301 0.00033685 0.00033793 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.55557612 -0.00013241 -0.00016740 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55065881 -0.00041979 -0.00040856 0.00000017 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.50844013 -0.00024115 -0.00023236 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.50808809 0.00018384 0.00017426 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50175762 -0.00064545 -0.00060653 0.00000039 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.48644620 -0.00041244 -0.00035005 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47629677 0.00016403 0.00019998 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.43877633 -0.00029976 -0.00044464 0.00000013 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42726786 -0.00037062 -0.00044523 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.24263757 0.00069170 0.00061082 0.00000042 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19522076 0.00051574 0.00052798 0.00000027 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.19360804 -0.00163069 -0.00149440 0.00000244 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14625672 0.00067568 0.00048932 0.00000033 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.05148120 0.00006114 0.00006275 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.02867049 -0.00000448 -0.00003574 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.89816298 0.00061075 0.00049626 0.00000030 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.89146247 0.00241460 0.00199744 0.00000482 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.82859626 0.00119896 0.00106199 0.00000127 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.82190225 0.00495789 0.00450017 0.00002231 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.81757660 0.00038660 0.00035560 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.74771292 0.00051971 0.00036574 0.00000019 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.72954198 -0.00003631 -0.00003414 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67047897 0.00007647 0.00010277 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.58617306 -0.00048153 -0.00048781 0.00000023 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58438617 -0.00002704 -0.00004932 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.57946886 0.00051206 0.00055274 0.00000028 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.53725018 0.00089859 0.00100341 0.00000090 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.53689814 0.00022135 0.00019571 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53056766 0.00086540 0.00106874 0.00000092 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.51525625 -0.00024675 -0.00018775 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50510682 0.00008993 0.00010602 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.46758637 0.00019532 0.00006668 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45607790 0.00009360 0.00008195 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.27144761 0.00025756 0.00023060 0.00000006 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.22403081 -0.00025412 -0.00033113 0.00000008 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.22241809 0.00009821 0.00023856 0.00000002 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.17506677 0.00135971 0.00110902 0.00000151 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.06463901 -0.00008777 -0.00010222 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.04182830 0.00005214 0.00007936 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.91132079 0.00251616 0.00193324 0.00000486 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.90462028 0.00034031 0.00023948 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.84175407 0.00500561 0.00428497 0.00002145 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.83506006 -0.00037543 -0.00030713 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.83073441 -0.00081347 -0.00072319 0.00000059 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.76087073 0.00061959 0.00062075 0.00000038 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74269979 -0.00002298 -0.00001401 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68363678 -0.00011742 -0.00009087 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.59933087 -0.00042472 -0.00038369 0.00000016 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.59754398 -0.00001243 -0.00002065 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59262667 0.00057190 0.00052105 0.00000030 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55040799 -0.00003566 0.00007938 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55005594 0.00003894 0.00015148 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54372547 0.00053476 0.00057304 0.00000031 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.52841406 0.00036225 0.00040494 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.51826463 -0.00036457 -0.00033554 0.00000012 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48074418 0.00000697 0.00030344 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.46923571 0.00008709 0.00008072 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28460542 -0.00022718 -0.00018158 0.00000004 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23718862 -0.00102831 -0.00105664 0.00000109 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23557590 0.00071151 0.00066709 0.00000047 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18822458 -0.00254403 -0.00219113 0.00000557 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.24702033 0.00000722 0.00000862 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.22420961 -0.00000686 -0.00000590 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.09370211 -0.00021880 -0.00011266 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.08700159 -0.00027192 -0.00013570 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.02413538 0.00071544 0.00009792 0.00000007 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.01744138 0.00003707 0.00000335 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.01311572 0.00027296 0.00001364 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.05674796 -0.00009030 0.00004295 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07491889 -0.00000721 0.00000830 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13398191 0.00000395 0.00000772 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21828782 -0.00023490 0.00021176 -0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.007 0.22007471 0.00005179 -0.00004493 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22499201 0.00015347 -0.00014595 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26721070 0.00046649 -0.00046903 -0.00000022 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26756274 -0.00021777 0.00022642 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27389321 0.00004097 -0.00005096 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28920463 0.00012104 -0.00012607 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29935406 0.00010560 -0.00011721 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.27125649 -0.00004472 0.00000667 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.24844577 -0.00001694 0.00001851 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.11793827 -0.00000053 -0.00001642 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.11123776 0.00019575 0.00015954 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.04837154 0.00030651 0.00005946 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.04167754 -0.00015419 -0.00002719 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.03735188 -0.00074179 0.00002259 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.03251180 -0.00013518 -0.00006437 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.05068273 -0.00009000 0.00002816 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10974575 -0.00005314 0.00003386 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19405165 -0.00013068 0.00012626 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19583855 -0.00015231 0.00015256 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.008 0.20075585 -0.00011406 0.00009239 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24297454 0.00021230 -0.00019350 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24332658 0.00037246 -0.00036057 -0.00000013 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24965705 -0.00006291 0.00009413 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26496847 0.00004488 -0.00001757 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27511790 -0.00025718 0.00027208 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.82418816 -0.00004130 -0.00002355 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.80137745 0.00001911 0.00002252 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.67086994 0.00138502 0.00130297 0.00000180 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.66416943 0.00174711 0.00170764 0.00000298 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60130322 -0.00248919 -0.00254144 0.00000633 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.59460921 -0.00081407 -0.00084807 0.00000069 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59028356 -0.00101994 -0.00099174 0.00000101 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.52041988 0.00017455 0.00022660 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50224894 0.00002655 0.00001708 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44318593 -0.00001812 -0.00003040 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35888002 0.00016508 0.00029220 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35709313 -0.00006674 -0.00007248 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35217582 -0.00007327 -0.00017699 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30995714 -0.00052953 -0.00067881 0.00000036 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30960510 0.00023615 0.00029782 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30327462 -0.00005610 -0.00010529 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28796321 -0.00029511 -0.00030185 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27781378 -0.00028046 -0.00028112 0.00000008 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24029333 0.00040276 0.00040000 0.00000016 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22878486 0.00040264 0.00040844 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.04415457 0.00003115 0.00000943 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.00326223 -0.00000430 0.00000009 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.00487495 0.00010127 -0.00000196 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.05222627 0.00015625 -0.00004156 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.90806588 -0.00002799 0.00000096 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.88525516 -0.00001048 0.00000779 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.75474766 0.00067405 0.00060746 0.00000041 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.74804715 0.00205982 0.00186453 0.00000384 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.68518093 0.00030368 0.00024796 0.00000008 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.67848693 -0.00114934 -0.00111809 0.00000129 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.67416127 -0.00108988 -0.00088992 0.00000097 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.60429759 -0.00034443 -0.00024194 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58612666 -0.00011827 -0.00015486 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52706364 -0.00000808 -0.00002182 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44275774 0.00015248 0.00017386 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44097084 -0.00018193 -0.00023530 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43605354 0.00012568 0.00006274 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39383486 -0.00030572 -0.00035450 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39348281 0.00048334 0.00053779 0.00000026 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38715234 -0.00007938 -0.00013807 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37184092 0.00011514 0.00011557 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36169149 -0.00010660 -0.00009888 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32417105 -0.00012557 -0.00009339 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31266258 0.00003737 0.00003363 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.12803229 -0.00005993 -0.00001530 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.08061548 -0.00195526 -0.00085848 0.00000168 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.07900276 0.00043528 0.00017199 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.03165144 -0.00088855 -0.00017340 0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.91496859 0.00009974 0.00001818 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.89215787 -0.00000318 -0.00004675 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.76165037 0.00151871 0.00132564 0.00000201 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.75494986 -0.00135744 -0.00121225 0.00000165 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69208364 -0.00178185 -0.00165464 0.00000295 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.68538964 0.00066536 0.00060768 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.68106398 0.00165143 0.00098381 0.00000162 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.61120031 0.00001132 -0.00036463 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59302937 0.00022058 0.00025924 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53396635 0.00013707 0.00014355 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44966045 0.00017843 0.00031667 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44787355 -0.00000628 0.00003762 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44295625 -0.00010309 -0.00004198 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40073757 -0.00031032 -0.00044234 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40038552 -0.00051302 -0.00052737 0.00000027 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39405505 0.00030917 0.00038768 0.00000012 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37874363 -0.00015382 -0.00014096 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36859420 0.00032341 0.00032037 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33107376 0.00022335 0.00011202 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31956529 -0.00015612 -0.00015432 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.13493500 -0.00011395 -0.00012814 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.08751820 0.00370658 0.00177916 0.00000659 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.08590548 0.00011958 0.00006763 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03855416 0.00230644 0.00053810 0.00000124 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.98793158 0.00011463 0.00009235 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.96512087 0.00002185 0.00002561 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.83461337 0.00114411 0.00087795 0.00000100 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.82791285 0.00153978 0.00123608 0.00000190 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.76504664 0.00060112 0.00053806 0.00000032 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.75835263 -0.00097084 -0.00087948 0.00000085 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.75402698 0.00092020 0.00086778 0.00000080 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.68416330 -0.00014293 -0.00010679 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66599236 -0.00006060 -0.00007194 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60692935 0.00008375 0.00006921 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52262344 -0.00019476 -0.00014622 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52083655 -0.00013614 -0.00016757 0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51591924 0.00046428 0.00045144 0.00000021 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47370056 0.00006126 0.00002053 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47334852 0.00022103 0.00026165 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46701804 0.00028359 0.00029689 0.00000008 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45170663 0.00023469 0.00025892 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44155720 0.00027521 0.00032010 0.00000009 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40403676 -0.00025321 -0.00029587 0.00000007 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39252829 -0.00030841 -0.00034585 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.20789799 -0.00000155 -0.00000037 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.16048119 -0.00048445 -0.00038128 0.00000018 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.15886847 0.00054590 0.00043013 0.00000023 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.11151715 0.00017978 0.00010603 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.99811529 0.00020115 0.00022517 0.00000005 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.97530457 -0.00002281 0.00005212 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.84479707 -0.00052342 -0.00040752 0.00000021 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.83809656 0.00158570 0.00131285 0.00000208 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.77523034 -0.00064006 -0.00061940 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.76853634 0.00007708 0.00006610 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.76421068 0.00162913 0.00191110 0.00000311 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.69434701 -0.00058437 -0.00023372 0.00000014 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67617607 -0.00043142 -0.00045842 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61711305 -0.00016266 -0.00018616 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53280715 -0.00008680 -0.00012649 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53102025 -0.00005969 -0.00001040 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52610295 0.00005004 0.00003944 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48388427 0.00020739 0.00026664 0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48353222 0.00076550 0.00076702 0.00000059 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47720175 -0.00045601 -0.00053303 0.00000024 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46189033 -0.00013805 -0.00010195 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45174090 0.00039310 0.00046581 0.00000018 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41422046 0.00015787 0.00031733 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40271199 -0.00040509 -0.00041796 0.00000017 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.21808170 0.00234116 0.00210788 0.00000493 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.17066490 -0.00343470 -0.00279667 0.00000961 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16905218 -0.00179727 -0.00147859 0.00000266 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.12170086 -0.00176737 -0.00119182 0.00000211 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.02818908 -0.00010856 -0.00004276 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.00537837 -0.00004523 -0.00001031 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.87487087 0.00164712 0.00129776 0.00000214 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.86817035 -0.00121116 -0.00099229 0.00000120 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.80530414 -0.00141217 -0.00121582 0.00000172 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.79861014 0.00108242 0.00098155 0.00000106 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.79428448 -0.00103254 -0.00078495 0.00000081 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.72442080 -0.00016000 -0.00009944 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70624987 -0.00030598 -0.00030207 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64718685 -0.00021549 -0.00017954 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56288094 0.00018190 0.00030468 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56109405 0.00026622 0.00038888 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55617674 0.00042065 0.00046757 0.00000020 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51395806 0.00031288 0.00020125 0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51360602 0.00036931 0.00030993 0.00000011 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50727555 0.00009982 0.00013127 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49196413 0.00000370 0.00012863 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48181470 -0.00012096 -0.00014487 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44429426 -0.00024709 -0.00019978 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43278579 0.00008268 0.00006473 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.24815550 0.00208421 0.00206861 0.00000431 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.20073869 -0.00235171 -0.00210006 0.00000494 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.19912597 -0.00196884 -0.00172316 0.00000339 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.15177465 -0.00145119 -0.00110926 0.00000161 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.04041010 0.00010228 0.00008209 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.01759938 0.00004067 0.00004235 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.88709188 -0.00035616 -0.00035972 0.00000013 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.88039137 0.00134014 0.00100135 0.00000134 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.81752516 0.00080802 0.00074363 0.00000060 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.81083115 -0.00089624 -0.00073549 0.00000066 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.80650549 0.00071546 0.00061672 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.73664182 0.00006041 0.00006183 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.71847088 -0.00005209 -0.00006123 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.65940786 0.00010418 0.00008802 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57510196 -0.00078795 -0.00080274 0.00000063 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57331506 -0.00029464 -0.00031757 0.00000009 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.56839776 0.00091453 0.00084325 0.00000077 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52617908 0.00017675 0.00014342 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52582703 0.00021828 0.00021673 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.51949656 0.00099578 0.00095878 0.00000095 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50418514 0.00002927 -0.00000529 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49403571 0.00010842 0.00012149 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45651527 -0.00004986 -0.00001323 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44500680 -0.00010259 -0.00010688 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.26037651 -0.00079368 -0.00078981 0.00000063 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.21295971 -0.00143237 -0.00135999 0.00000195 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.21134699 0.00194028 0.00182447 0.00000354 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.16399567 -0.00068870 -0.00054375 0.00000037 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.06922015 0.00011850 0.00010823 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.04640943 0.00003726 0.00005040 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.91590193 0.00193896 0.00149664 0.00000290 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.90920141 0.00327464 0.00265737 0.00000870 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.84633520 0.00018048 0.00008025 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.83964120 -0.00250375 -0.00220185 0.00000551 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.83531554 0.00058181 0.00055160 0.00000032 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.76545186 -0.00028142 -0.00019079 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.74728093 -0.00004817 -0.00007250 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.68821791 -0.00003843 -0.00006016 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60391201 0.00092036 0.00093269 0.00000086 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60212511 -0.00040030 -0.00037334 0.00000015 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.59720781 -0.00083136 -0.00093640 0.00000078 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.55498912 -0.00102824 -0.00106379 0.00000109 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.55463708 -0.00021393 -0.00029576 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.54830661 -0.00062433 -0.00071795 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53299519 0.00024914 0.00024843 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52284576 0.00024538 0.00028588 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.48532532 -0.00035766 -0.00029759 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47381685 -0.00034022 -0.00034918 0.00000012 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28918656 -0.00050903 -0.00047447 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.24176975 -0.00109242 -0.00094396 0.00000103 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.24015703 0.00030817 0.00018632 0.00000006 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.19280571 -0.00164481 -0.00140934 0.00000232 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.08237796 0.00002092 -0.00002096 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.05956724 -0.00001954 -0.00004408 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.92905974 0.00238628 0.00183282 0.00000437 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.92235922 0.00091874 0.00070660 0.00000065 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.85949301 -0.00119049 -0.00101526 0.00000121 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.85279901 -0.00052721 -0.00046387 0.00000024 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.84847335 -0.00012819 -0.00015859 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.77860967 -0.00025249 -0.00025424 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76043874 0.00016533 0.00014843 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70137572 0.00018660 0.00014387 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.61706982 0.00070578 0.00076642 0.00000054 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.61528292 -0.00004226 -0.00007323 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61036562 -0.00018398 -0.00018869 0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.56814693 -0.00025628 -0.00041066 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.56779489 0.00035201 0.00053401 0.00000019 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56146442 -0.00034569 -0.00031660 0.00000011 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54615300 0.00022376 0.00020996 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53600357 0.00016638 0.00018560 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49848313 0.00000710 -0.00018185 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48697466 -0.00010379 -0.00011368 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.30234437 -0.00006601 -0.00010413 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25492756 0.00268442 0.00266487 0.00000715 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.25331484 -0.00011857 -0.00013328 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20596352 0.00302211 0.00269928 0.00000816 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.28120817 -0.00000358 -0.00000404 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.25839745 -0.00000130 -0.00000040 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.12788995 -0.00012806 -0.00008462 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.12118944 -0.00015811 -0.00010385 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.05832323 0.00012473 0.00003780 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.05162922 -0.00019669 -0.00005882 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.04730356 0.00005560 -0.00000252 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.02256011 0.00001686 -0.00000359 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.04073105 -0.00000161 -0.00000016 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09979407 -0.00000880 -0.00000785 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18409997 -0.00004876 0.00004019 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18588687 0.00004042 -0.00003265 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.19080417 -0.00002626 0.00002005 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23302285 -0.00002997 0.00003903 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23337490 -0.00009957 0.00010200 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23970537 -0.00020942 0.00021447 -0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25501679 0.00014346 -0.00013662 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26516622 0.00011725 -0.00010772 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.30544433 -0.00003159 0.00001337 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.28263361 0.00000144 0.00000272 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.15212611 -0.00003168 -0.00004109 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.14542560 0.00013300 0.00013397 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.08255939 0.00003587 -0.00000016 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.07586538 -0.00006291 0.00000115 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.07153973 -0.00043434 0.00007399 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.00167605 0.00004035 -0.00000082 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01649489 0.00000269 0.00000079 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07555790 0.00011475 -0.00005190 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15986381 -0.00003624 0.00003456 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.16165070 -0.00008491 0.00007322 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16656801 -0.00000135 -0.00000638 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20878669 -0.00004490 0.00004878 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20913874 0.00017835 -0.00016312 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21546921 -0.00001708 0.00000816 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.23078062 0.00006688 -0.00003377 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.24093006 -0.00016348 0.00011003 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27845050 -0.00001008 0.00000544 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28995897 -0.00010140 0.00005849 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.85837601 0.00000343 0.00001115 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.83556529 -0.00000035 -0.00000191 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.70505779 0.00094009 0.00087119 0.00000082 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.69835727 0.00119210 0.00114971 0.00000137 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.63549106 -0.00018640 -0.00014585 0.00000003 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.62879706 0.00072709 0.00077854 0.00000057 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.62447140 -0.00031760 -0.00025715 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.55460772 -0.00003654 -0.00004961 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.53643679 -0.00000712 -0.00001328 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.47737377 0.00002894 0.00004979 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39306787 0.00004474 0.00005061 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39128097 -0.00006957 -0.00006912 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.38636367 0.00006732 0.00007005 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34414498 -0.00003024 0.00008098 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34379294 0.00015900 0.00021580 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.33746247 0.00029453 0.00043628 0.00000013 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32215105 -0.00035358 -0.00034562 0.00000012 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31200162 -0.00032831 -0.00031560 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27448118 0.00009818 0.00010060 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26297271 0.00009830 0.00009340 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07834242 -0.00001242 -0.00000397 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.03092561 -0.00058935 -0.00010122 0.00000006 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02931289 0.00069235 0.00011373 0.00000008 VJTIM 2 Mu2.0024 In2.008 In1.009 0.01803843 -0.00018978 0.00001651 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.94225372 -0.00002781 -0.00000597 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.91944300 0.00001129 0.00001250 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.78893550 0.00035604 0.00031381 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.78223499 0.00138701 0.00124610 0.00000173 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.71936878 0.00025197 0.00021782 0.00000005 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.71267477 0.00012758 0.00014506 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.70834912 -0.00069768 -0.00053794 0.00000038 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.63848544 0.00011934 0.00009433 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62031450 -0.00001883 -0.00002280 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56125149 0.00012229 0.00016688 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47694558 0.00001736 0.00001253 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47515869 -0.00011297 -0.00013274 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47024138 0.00021616 0.00021067 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42802270 0.00000332 0.00002705 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.42767065 0.00026124 0.00026048 0.00000007 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42134018 0.00008831 0.00021300 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40602877 0.00009672 0.00008810 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39587933 -0.00011862 -0.00011068 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.35835889 -0.00013917 -0.00015682 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34685042 -0.00007360 -0.00011050 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.16222013 -0.00002444 -0.00000940 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.11480333 -0.00060063 -0.00032156 0.00000019 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.11319061 0.00002041 0.00002281 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.06583929 0.00168357 0.00062827 0.00000106 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.94915643 0.00006148 0.00000080 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.92634572 -0.00000122 -0.00000466 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.79583821 0.00120037 0.00104877 0.00000126 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.78913770 -0.00100162 -0.00088862 0.00000089 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.72627149 0.00039994 0.00041640 0.00000017 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.71957748 0.00011996 0.00006666 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.71525183 0.00101855 0.00052421 0.00000053 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.64538815 -0.00009576 -0.00000382 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.62721721 0.00000666 0.00002764 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.56815420 -0.00024126 -0.00029255 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48384829 0.00010903 0.00010372 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48206140 -0.00005201 -0.00001485 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.47714409 -0.00013327 -0.00009994 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43492541 -0.00007941 0.00005114 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43457336 -0.00031852 -0.00023218 0.00000007 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.42824289 0.00025304 0.00021264 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41293148 -0.00013359 -0.00010831 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40278205 0.00028979 0.00026215 0.00000008 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36526160 0.00009979 0.00010885 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35375313 0.00000396 0.00006367 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16912284 -0.00006886 -0.00006266 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.12170604 0.00071881 0.00043449 0.00000031 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.12009332 0.00046768 0.00019961 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.07274200 -0.00417323 -0.00170090 0.00000710 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.02211943 0.00005905 0.00004653 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.99930871 0.00001381 0.00001146 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.86880121 0.00075862 0.00057997 0.00000044 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.86210070 0.00102741 0.00082239 0.00000084 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.79923448 0.00063378 0.00050948 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.79254048 -0.00010216 -0.00011176 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.78821482 0.00045848 0.00041265 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.71835114 0.00004011 0.00003199 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70018021 -0.00000319 0.00000812 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64111719 -0.00002310 -0.00001023 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.55681129 -0.00002638 -0.00002629 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55502439 -0.00011340 -0.00009678 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55010709 0.00023165 0.00020081 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.50788841 -0.00029582 -0.00026104 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.50753636 0.00002483 0.00004798 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50120589 -0.00029770 -0.00025794 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.48589447 0.00027225 0.00025559 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47574504 0.00030142 0.00029036 0.00000009 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.43822460 -0.00019927 -0.00022407 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.42671613 -0.00021273 -0.00025683 0.00000005 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.24208584 -0.00006772 -0.00005289 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.19466903 0.00037690 0.00040553 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.19305631 -0.00051760 -0.00050706 0.00000026 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.14570499 -0.00017483 -0.00013164 0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.03230313 0.00008618 0.00012426 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.00949242 0.00001656 0.00001538 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.87898491 -0.00025477 -0.00019235 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.87228440 0.00098793 0.00081493 0.00000081 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.80941819 -0.00044945 -0.00037257 0.00000017 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.80272418 0.00026728 0.00025210 0.00000007 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.79839853 0.00075964 0.00097641 0.00000074 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.72853485 0.00001699 -0.00004753 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71036391 -0.00009776 -0.00009801 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65130090 0.00033097 0.00038698 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56699499 -0.00009092 -0.00008294 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56520810 0.00005025 0.00009588 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56029079 0.00023003 0.00020144 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51807211 0.00008672 0.00007389 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.51772007 0.00043655 0.00036457 0.00000016 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51138959 -0.00012391 -0.00013438 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49607818 -0.00020070 -0.00021755 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48592875 0.00049174 0.00050852 0.00000025 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.44840830 0.00008009 0.00008207 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43689983 0.00038536 0.00036230 0.00000014 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.25226954 0.00025607 0.00021623 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.20485274 -0.00081196 -0.00068526 0.00000056 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.20324002 0.00185307 0.00172420 0.00000320 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.15588870 0.00360257 0.00276487 0.00000996 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.06237693 -0.00011079 -0.00005338 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.03956621 0.00000528 0.00000901 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.90905871 0.00174419 0.00137031 0.00000239 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.90235820 -0.00106560 -0.00088499 0.00000094 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.83949198 0.00111883 0.00093208 0.00000104 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.83279798 -0.00084893 -0.00074251 0.00000063 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.82847232 -0.00093082 -0.00072638 0.00000068 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.75860865 0.00010194 0.00007212 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74043771 0.00005745 0.00003723 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68137469 0.00033340 0.00031094 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.59706879 0.00012993 0.00009496 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.59528189 0.00020319 0.00027995 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59036459 0.00021584 0.00019876 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.54814591 -0.00012043 0.00007743 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.54779386 0.00017764 0.00014116 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54146339 -0.00048365 -0.00055019 0.00000027 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.52615197 0.00020312 0.00017515 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51600254 -0.00023781 -0.00022870 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.47848210 -0.00015167 -0.00017334 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46697363 -0.00014322 -0.00013945 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.28234334 -0.00000443 -0.00001236 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.23492654 0.00033248 0.00036185 0.00000012 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.23331382 0.00212621 0.00193459 0.00000411 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.18596250 0.00254032 0.00214417 0.00000545 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.07459794 0.00008369 0.00006755 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.05178723 0.00000755 0.00000399 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.92127972 -0.00059381 -0.00052976 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.91457921 0.00098111 0.00072908 0.00000072 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.85171300 -0.00033766 -0.00030121 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.84501899 0.00040777 0.00033773 0.00000014 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.84069334 0.00060699 0.00051164 0.00000031 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.77082966 -0.00004126 -0.00003504 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75265872 0.00005417 0.00006264 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.69359571 -0.00008801 -0.00008401 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.60928980 -0.00017260 -0.00014122 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.60750291 -0.00022226 -0.00020906 0.00000005 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60258560 0.00018608 0.00014687 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56036692 -0.00107207 -0.00106042 0.00000114 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56001488 -0.00009875 -0.00011739 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.55368440 -0.00103981 -0.00086738 0.00000090 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.53837299 -0.00005249 -0.00004087 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.52822356 0.00017848 0.00017749 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49070311 -0.00005606 -0.00007315 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.47919464 -0.00007679 -0.00009310 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.29456435 0.00009093 0.00007654 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24714755 0.00131057 0.00144906 0.00000190 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24553483 -0.00226786 -0.00239452 0.00000543 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19818351 0.00091997 0.00080597 0.00000074 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.10340799 0.00007708 0.00007036 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.08059727 0.00001601 0.00001256 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.95008977 0.00116967 0.00090495 0.00000106 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.94338926 0.00240996 0.00195803 0.00000472 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.88052305 0.00059172 0.00045127 0.00000027 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.87382904 0.00044407 0.00038781 0.00000017 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.86950338 0.00034603 0.00032151 0.00000011 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.79963971 0.00005984 0.00004096 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.78146877 -0.00011665 -0.00011091 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.72240575 0.00025026 0.00027501 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.63809985 0.00016363 0.00013246 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.63631295 -0.00030638 -0.00025764 0.00000008 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63139565 -0.00006394 -0.00002862 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.58917697 0.00084072 0.00082990 0.00000070 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.58882492 0.00013802 0.00006163 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.58249445 0.00129413 0.00144248 0.00000187 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.56718303 0.00020951 0.00018699 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.55703360 0.00025468 0.00022544 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.51951316 -0.00022019 -0.00025227 0.00000006 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.50800469 -0.00013057 -0.00018724 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.32337440 0.00019356 0.00016578 0.00000003 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27595760 -0.00154624 -0.00170704 0.00000264 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27434488 0.00142978 0.00157300 0.00000225 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22699356 0.00218918 0.00200224 0.00000438 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.11656580 -0.00001876 -0.00004403 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.09375508 0.00001073 0.00000807 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.96324758 0.00196815 0.00150614 0.00000296 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.95654707 0.00053260 0.00040283 0.00000021 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.89368086 0.00104866 0.00084165 0.00000088 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.88698685 -0.00027696 -0.00023952 0.00000007 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.88266119 -0.00028248 -0.00027569 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.81279752 0.00009484 0.00008987 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.79462658 -0.00004441 -0.00002528 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.73556356 -0.00022115 -0.00017612 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65125766 0.00025539 0.00019118 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.64947076 0.00000544 -0.00001984 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.64455346 0.00018568 0.00015525 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.60233478 0.00027427 0.00041858 0.00000011 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60198273 0.00015814 0.00035225 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59565226 0.00044928 0.00042795 0.00000019 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58034084 0.00023576 0.00021367 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57019141 0.00004927 0.00004039 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53267097 -0.00013493 -0.00011983 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52116250 -0.00019153 -0.00021457 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33653221 -0.00034630 -0.00029068 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28911541 -0.00073163 -0.00074378 0.00000054 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28750269 0.00040903 0.00046734 0.00000019 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.24015137 -0.00425439 -0.00399535 0.00001700 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.30147620 0.00004215 0.00004402 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.27866548 -0.00000620 -0.00000805 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.14815798 0.00014461 0.00010737 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.14145747 -0.00011059 -0.00008434 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.07859126 -0.00064743 -0.00027496 0.00000018 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07189725 0.00052216 0.00020608 0.00000011 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.06757159 0.00070529 0.00024945 0.00000018 VJTIM 2 Mu2.0008 In2.009 In1.007 0.00229208 -0.00014873 0.00000193 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.02046302 -0.00000454 0.00000020 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07952604 0.00000839 -0.00000302 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16383194 0.00007921 -0.00005123 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16561884 0.00007020 -0.00004426 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.17053614 0.00005309 -0.00003093 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21275482 -0.00030715 0.00027416 -0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21310687 -0.00049084 0.00044300 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21943734 0.00030660 -0.00028394 -0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23474876 -0.00038632 0.00036561 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24489819 0.00037717 -0.00034897 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28241863 0.00005456 -0.00005513 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29392710 -0.00003678 0.00003221 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.32571236 -0.00001052 0.00000197 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.30290164 0.00000280 0.00000236 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.17239414 0.00007448 0.00008686 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.16569363 0.00009907 0.00011445 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.10282742 -0.00027881 -0.00009688 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.09613341 0.00023911 0.00008639 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.09180776 -0.00031368 -0.00008208 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02194408 0.00000884 -0.00000193 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00377314 -0.00000113 -0.00000044 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05528987 0.00001956 -0.00000789 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13959578 0.00008221 -0.00005129 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.14138267 -0.00008239 0.00007865 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14629998 0.00005621 -0.00008011 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18851866 -0.00028096 0.00023820 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18887071 0.00029421 -0.00025454 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19520118 0.00019644 -0.00016380 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.21051259 -0.00017957 0.00010311 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22066203 -0.00017683 0.00008413 -0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25818247 0.00005929 -0.00004441 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26969094 0.00006392 -0.00004625 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.87864404 -0.00013635 -0.00010450 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.85583332 0.00000269 0.00000530 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.72532582 -0.00049009 -0.00047037 0.00000023 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.71862530 0.00033054 0.00030688 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.65575909 0.00164289 0.00159527 0.00000262 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.64906509 -0.00128687 -0.00128664 0.00000166 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.64473943 -0.00190033 -0.00183971 0.00000350 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.57487575 0.00022914 0.00024125 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55670482 0.00002807 0.00002229 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.49764180 -0.00002458 -0.00001472 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41333590 0.00004760 0.00003534 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41154900 0.00010097 0.00009591 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40663170 0.00006154 0.00006216 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36441301 0.00044498 0.00051845 0.00000023 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36406097 0.00073548 0.00086036 0.00000063 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35773050 -0.00045650 -0.00053851 0.00000025 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34241908 0.00080188 0.00085977 0.00000069 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33226965 -0.00080867 -0.00085987 0.00000070 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29474921 -0.00016285 -0.00014607 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28324074 0.00014182 0.00011721 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09861045 0.00002992 0.00002377 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.05119364 -0.00076535 -0.00020779 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04958092 -0.00074249 -0.00019339 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 -0.00222960 0.00036182 0.00000416 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.96252175 0.00005612 0.00004354 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.93971103 0.00001287 0.00001054 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.80920353 -0.00025370 -0.00021720 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.80250302 0.00073194 0.00060045 0.00000044 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.73963681 -0.00073225 -0.00062101 0.00000045 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.73294280 0.00072166 0.00064332 0.00000046 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.72861715 0.00008559 0.00008903 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.65875347 0.00005377 0.00006983 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64058253 -0.00008161 -0.00008333 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58151952 0.00002302 0.00002611 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49721361 -0.00014375 -0.00012472 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49542672 -0.00017715 -0.00017611 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49050941 0.00013599 0.00015419 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44829073 0.00008455 0.00010827 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44793868 0.00077983 0.00089731 0.00000070 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44160821 -0.00022372 -0.00025767 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42629680 -0.00030989 -0.00032285 0.00000010 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41614736 -0.00007928 -0.00005718 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37862692 0.00011456 0.00012361 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36711845 -0.00000366 -0.00001812 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.18248816 0.00053464 0.00038113 0.00000020 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.13507136 -0.00086317 -0.00055752 0.00000048 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.13345864 -0.00024145 -0.00015553 0.00000004 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.08610732 0.00032693 0.00014037 0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.96942446 0.00005935 0.00003303 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.94661375 0.00000373 0.00000296 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.81610624 -0.00101260 -0.00082653 0.00000084 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.80940573 -0.00069333 -0.00057069 0.00000040 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.74653952 0.00060146 0.00049727 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.73984551 -0.00058481 -0.00050201 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.73551986 0.00108225 0.00088390 0.00000096 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.66565618 0.00000603 0.00003476 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64748524 -0.00002217 0.00000993 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58842223 -0.00005325 -0.00006573 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50411632 0.00007727 0.00004466 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50232943 0.00018744 0.00022370 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49741212 -0.00056619 -0.00059892 0.00000034 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45519344 0.00075268 0.00084137 0.00000063 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45484139 -0.00022442 -0.00025818 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44851092 -0.00045039 -0.00053779 0.00000024 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43319951 0.00035403 0.00032772 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42305008 0.00040308 0.00037860 0.00000015 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38552963 -0.00010165 -0.00009079 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37402116 -0.00016382 -0.00016538 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18939087 0.00026618 0.00020000 0.00000005 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.14197407 0.00037379 0.00025678 0.00000010 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.14036135 -0.00099477 -0.00065932 0.00000066 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.09301003 0.00004823 0.00001560 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.04238746 0.00018477 0.00013030 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.01957674 -0.00000150 -0.00000453 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.88906924 -0.00068732 -0.00045113 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.88236873 0.00059770 0.00039867 0.00000024 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.81950251 -0.00133172 -0.00111824 0.00000149 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.81280851 0.00118451 0.00102728 0.00000122 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.80848285 0.00184208 0.00156604 0.00000288 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.73861918 -0.00032169 -0.00030580 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72044824 -0.00013846 -0.00011491 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66138522 0.00001340 0.00000593 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57707932 0.00002541 -0.00001437 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57529242 0.00005639 -0.00000947 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57037512 0.00005248 0.00002234 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52815644 0.00018566 0.00019629 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52780439 0.00044930 0.00048181 0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52147392 -0.00023175 -0.00024925 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50616250 -0.00065176 -0.00067721 0.00000044 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49601307 0.00072712 0.00076882 0.00000056 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.45849263 0.00016557 0.00016646 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44698416 -0.00017698 -0.00017868 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.26235387 0.00052710 0.00045471 0.00000024 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.21493706 -0.00047594 -0.00041589 0.00000020 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.21332434 -0.00033874 -0.00029534 0.00000010 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.16597303 0.00022572 0.00016451 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.05257116 0.00015988 0.00012121 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.02976045 0.00002525 0.00001563 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.89925294 0.00096688 0.00072236 0.00000070 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.89255243 0.00105461 0.00080830 0.00000085 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.82968622 0.00100006 0.00087979 0.00000088 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.82299221 -0.00072741 -0.00065861 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.81866656 0.00130271 0.00114825 0.00000150 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.74880288 -0.00000631 -0.00002064 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73063194 -0.00009261 -0.00011029 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67156893 0.00007571 0.00007614 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58726302 -0.00011457 -0.00006621 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58547613 -0.00032700 -0.00036064 0.00000012 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58055882 0.00065130 0.00068004 0.00000044 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53834014 -0.00061314 -0.00064639 0.00000040 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53798810 0.00050264 0.00053926 0.00000027 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53165762 0.00025877 0.00030754 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51634621 0.00050411 0.00055231 0.00000028 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50619678 0.00054061 0.00060089 0.00000032 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46867633 -0.00006762 -0.00007361 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45716786 -0.00007202 -0.00007334 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.27253757 -0.00008754 -0.00008512 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.22512077 -0.00070655 -0.00062822 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.22350805 0.00080076 0.00071894 0.00000058 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.17615673 0.00008074 0.00006602 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.08264496 -0.00001479 -0.00000319 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.05983424 -0.00000184 -0.00000065 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.92932674 -0.00030549 -0.00022711 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.92262623 0.00021434 0.00017787 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.85976001 -0.00061787 -0.00049255 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.85306601 0.00050148 0.00041656 0.00000021 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.84874035 -0.00036795 -0.00028023 0.00000010 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.77887668 -0.00002571 -0.00002713 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76070574 -0.00000645 -0.00003093 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70164272 0.00000364 0.00001310 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61733682 0.00004283 0.00000468 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61554992 -0.00006800 -0.00002459 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61063262 0.00001879 0.00000311 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.56841394 0.00010569 0.00011731 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.56806189 0.00022413 0.00023381 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56173142 -0.00013334 -0.00014596 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54642000 -0.00033333 -0.00034349 0.00000011 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53627057 -0.00016697 -0.00016262 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.49875013 0.00009064 0.00008769 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48724166 0.00001694 0.00001180 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.30261137 0.00012486 0.00010310 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.25519457 -0.00019341 -0.00018867 0.00000004 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.25358185 -0.00012688 -0.00012257 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.20623053 0.00010525 0.00008981 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.09486597 0.00008541 0.00005810 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.07205526 0.00000570 0.00000257 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.94154775 -0.00043572 -0.00027090 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.93484724 0.00046265 0.00031337 0.00000014 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.87198103 -0.00006138 -0.00005918 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.86528702 0.00009021 0.00007928 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.86096137 0.00066592 0.00054919 0.00000037 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.79109769 -0.00006053 -0.00005768 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77292675 -0.00008328 -0.00006753 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71386374 -0.00000086 -0.00000315 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.62955783 0.00001860 0.00002423 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.62777094 0.00000309 0.00000254 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62285363 0.00002835 0.00003371 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58063495 0.00033554 0.00035281 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58028291 0.00059132 0.00061748 0.00000037 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57395243 -0.00037899 -0.00040367 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.55864102 0.00002232 0.00001122 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.54849159 0.00023630 0.00025172 0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51097114 0.00005137 0.00005560 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49946267 -0.00011445 -0.00012155 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31483238 0.00038918 0.00035715 0.00000014 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26741558 -0.00056430 -0.00054865 0.00000031 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26580286 -0.00054641 -0.00054272 0.00000030 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21845154 0.00020869 0.00017546 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.12367602 0.00018665 0.00012514 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.10086530 0.00000245 -0.00000259 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.97035780 -0.00067130 -0.00044964 0.00000030 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.96365729 0.00018542 0.00009695 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.90079108 -0.00131048 -0.00100965 0.00000132 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.89409707 0.00122923 0.00098958 0.00000122 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.88977142 0.00181952 0.00143855 0.00000262 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.81990774 -0.00028519 -0.00025298 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80173680 -0.00013198 -0.00011296 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74267378 0.00001464 0.00000908 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.65836788 -0.00022034 -0.00022810 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.65658099 -0.00030311 -0.00025248 0.00000008 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65166368 -0.00024333 -0.00021774 0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.60944500 0.00039212 0.00041081 0.00000016 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.60909295 0.00031131 0.00033231 0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60276248 -0.00031679 -0.00034859 0.00000011 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.58745107 -0.00064454 -0.00062956 0.00000041 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.57730163 0.00071718 0.00070469 0.00000051 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.53978119 0.00013571 0.00012876 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.52827272 -0.00017182 -0.00017274 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.34364243 0.00081416 0.00074521 0.00000061 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29622563 -0.00018969 -0.00019600 0.00000004 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.29461291 -0.00043450 -0.00045169 0.00000020 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24726159 0.00021611 0.00019818 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.13683383 0.00010484 0.00006324 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.11402311 0.00000272 -0.00000182 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.98351561 -0.00057440 -0.00041837 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.97681510 0.00026169 0.00015752 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.91394889 -0.00093968 -0.00072979 0.00000069 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.90725488 0.00087250 0.00070026 0.00000061 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.90292922 0.00088115 0.00068223 0.00000060 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.83306555 -0.00016592 -0.00014314 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.81489461 -0.00009509 -0.00005301 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.75583159 0.00000739 -0.00000501 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67152569 -0.00023143 -0.00017509 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.66973879 -0.00011011 -0.00011955 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.66482149 -0.00020400 -0.00017511 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62260281 0.00017855 0.00018839 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62225076 0.00047853 0.00051414 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.61592029 -0.00019405 -0.00020966 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60060888 -0.00051021 -0.00049042 0.00000025 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59045944 0.00030929 0.00030716 0.00000010 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55293900 0.00012828 0.00013531 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54143053 -0.00008382 -0.00008472 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35680024 0.00058872 0.00054311 0.00000032 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30938344 -0.00045981 -0.00048753 0.00000022 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30777072 -0.00027295 -0.00027663 0.00000008 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.26041940 0.00011120 0.00009691 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.04437530 0.00011909 0.00003154 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.02219154 -0.00001014 -0.00000183 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.01369666 0.00001561 0.00000176 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.01053442 0.00000790 0.00000091 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.00858634 0.00000366 0.00000016 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.00229684 0.00000381 -0.00000004 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.02576011 -0.00003454 0.00000502 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.03314283 -0.00001672 0.00000400 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.03609947 -0.00000053 0.00000060 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.04521250 0.00000588 -0.00000176 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.04812014 -0.00000474 0.00000122 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.05015459 0.00000837 -0.00000242 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.05745909 -0.00000044 0.00000025 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.05987600 -0.00000178 0.00000085 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.06232928 -0.00000117 0.00000077 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.07564910 -0.00000797 0.00000316 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.07999260 -0.00000073 0.00000026 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.08627747 -0.00000520 0.00000193 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.08845529 0.00002371 -0.00001221 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.09277831 -0.00001857 0.00000966 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.09642886 0.00001396 -0.00000667 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.10059780 0.00003625 -0.00001805 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.11774553 -0.00000029 0.00000012 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.12122699 -0.00000336 0.00000225 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.12362622 0.00000420 -0.00000408 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.12907538 -0.00001866 0.00001584 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.13423764 -0.00001076 0.00000625 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.13858056 0.00000114 -0.00000048 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.14580245 0.00000164 -0.00000097 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.15347572 -0.00000301 0.00000343 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.15837663 0.00000247 -0.00000298 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.16443050 0.00000602 -0.00000641 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.17291427 0.00000054 -0.00000035 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.19346079 -0.00001326 0.00001576 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.20460367 -0.00000393 0.00000539 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.22590048 -0.00000507 0.00000431 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.23374028 -0.00001020 0.00001145 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.24690193 0.00001606 -0.00001887 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.24922205 -0.00001164 0.00001123 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.25890098 -0.00003684 0.00004249 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.26109574 0.00004763 -0.00004287 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.26505746 0.00000670 -0.00000498 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.26575885 -0.00001690 0.00001985 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.27177767 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Se1.030 In2.006 In1.015 0.25021681 -0.00019204 0.00020806 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.26315167 0.00035771 -0.00046516 -0.00000017 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.28467665 -0.00007794 0.00013971 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.29958053 -0.00065393 0.00084720 -0.00000055 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.11316267 0.00035239 -0.00023371 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.18272532 -0.00099186 0.00093829 -0.00000093 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.13717221 0.00005013 -0.00002619 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.20673487 0.00008638 -0.00017560 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.15055566 -0.00039668 0.00035040 -0.00000014 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.22011832 0.00092553 -0.00102220 -0.00000095 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.16891817 -0.00057712 0.00056465 -0.00000033 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.23848082 0.00136428 -0.00157623 -0.00000215 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.17912120 -0.00012986 0.00011565 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.24868386 0.00063372 -0.00068980 -0.00000044 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.20679331 0.00023093 -0.00021687 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.27635596 -0.00067847 0.00075028 -0.00000051 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.22140676 -0.00037197 0.00043527 -0.00000016 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.29096942 0.00120854 -0.00157047 -0.00000190 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.23434162 0.00025641 -0.00032301 -0.00000008 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.25586661 -0.00000056 0.00003577 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.27077048 -0.00085356 0.00116226 -0.00000099 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.28196753 0.00114487 -0.00144712 -0.00000166 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.28584706 -0.00089368 0.00115642 -0.00000103 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.29126121 -0.00013385 0.00022363 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.10000486 0.00008318 -0.00004363 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.16956751 -0.00074903 0.00067072 -0.00000050 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.12401441 -0.00004928 0.00004032 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.19357706 0.00012839 -0.00017142 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.13739785 0.00007344 -0.00004636 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.20696051 0.00012985 -0.00020501 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.15576036 -0.00018347 0.00017912 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.22532301 0.00118941 -0.00135207 -0.00000161 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.16596340 -0.00016274 0.00017342 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.23552605 0.00102507 -0.00119016 -0.00000122 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.19363550 0.00006877 -0.00005562 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.26319815 -0.00056649 0.00064619 -0.00000037 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.20824895 -0.00023555 0.00026296 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.27781161 0.00120334 -0.00149797 -0.00000180 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.22118381 -0.00020422 0.00027642 -0.00000006 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.29074646 0.00060155 -0.00085375 -0.00000051 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.24270880 0.00000419 -0.00001547 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.25761267 -0.00024174 0.00037551 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.26880972 -0.00002300 -0.00000349 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.27268926 -0.00043581 0.00058505 -0.00000025 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27810340 -0.00004491 0.00004259 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.29316838 -0.00033174 0.00042499 -0.00000014 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.25657800 0.00091006 -0.00105418 -0.00000096 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.28058754 -0.00008510 0.00008192 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.29397099 0.00033085 -0.00045314 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24967528 0.00033206 -0.00038137 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.27368483 -0.00009707 0.00012185 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28706828 -0.00037230 0.00052409 -0.00000020 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.17671229 -0.00004267 0.00004915 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.24627494 -0.00058850 0.00072351 -0.00000043 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.20072183 -0.00044600 0.00046485 -0.00000021 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.27028449 0.00024927 -0.00030091 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.21410528 0.00043685 -0.00049472 -0.00000022 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.28366793 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Mu2.0001 Se1.027 In2.007 In1.013 0.22228408 -0.00042779 0.00049834 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.29184673 0.00004081 -0.00008274 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23248712 0.00048030 -0.00059075 -0.00000028 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26015922 0.00007414 -0.00008875 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27477268 -0.00033408 0.00046042 -0.00000015 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28770753 -0.00000134 -0.00002218 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13645479 -0.00008757 0.00007339 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.20601744 -0.00005452 0.00007286 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.16046433 0.00018936 -0.00017336 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.23002698 -0.00002277 0.00004564 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.17384778 0.00012826 -0.00012187 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.24341043 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Mu2.0002 Se1.024 In2.007 In1.015 0.19379643 -0.00001961 0.00002671 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.14824332 -0.00012867 0.00008881 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.21780597 -0.00005680 0.00004554 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.16162677 0.00016418 -0.00016848 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.23118942 0.00001128 -0.00002919 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.17998927 -0.00026839 0.00028250 -0.00000008 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.24955192 0.00001078 0.00000120 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.19019231 0.00036190 -0.00038710 -0.00000014 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.25975496 -0.00003733 0.00003789 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.21786441 0.00013087 -0.00015558 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.28742707 0.00002824 -0.00004480 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.23247787 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Mu2.0001 Se1.025 In2.009 In1.012 0.14626596 -0.00003674 0.00003424 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.21582861 0.00014761 -0.00015638 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15964941 0.00074143 -0.00069227 -0.00000051 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.012 0.22921206 -0.00079161 0.00087219 -0.00000069 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17801191 -0.00004809 0.00004553 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.24757456 0.00007632 -0.00008775 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18821495 0.00017601 -0.00017279 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.25777760 0.00047570 -0.00055734 -0.00000027 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21588706 -0.00001828 0.00002267 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.012 0.28544971 -0.00002602 0.00003059 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.23050051 -0.00005933 0.00007422 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24343536 0.00000891 -0.00000953 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26496035 -0.00027258 0.00031486 -0.00000009 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27986422 0.00004017 -0.00004480 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.29106127 -0.00100394 0.00127480 -0.00000128 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29494081 -0.00061026 0.00079331 -0.00000048 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.11207271 0.00037728 -0.00026149 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.18163536 -0.00013214 0.00013633 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13608225 0.00030665 -0.00024625 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.20564491 -0.00005525 0.00005011 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14946570 0.00001545 -0.00003691 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.21902836 0.00053988 -0.00058612 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16782821 -0.00044216 0.00042750 -0.00000019 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23739086 0.00002759 -0.00003941 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17803124 0.00062034 -0.00062530 -0.00000039 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24759390 -0.00035304 0.00042295 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20570335 0.00009257 -0.00009414 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.27526600 -0.00007418 0.00009286 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.22031680 -0.00003458 0.00005080 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28987946 0.00001432 -0.00003313 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23325166 0.00077277 -0.00091468 -0.00000071 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25477665 0.00010840 -0.00011568 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26968052 -0.00080521 0.00103373 -0.00000083 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.28087757 0.00042399 -0.00050063 -0.00000021 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28475710 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Mu2.0001 Se1.029 In2.009 In1.014 0.17562955 -0.00022184 0.00021582 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.24519221 -0.00022941 0.00027845 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.19024301 0.00083995 -0.00085682 -0.00000072 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25980566 0.00080708 -0.00099295 -0.00000080 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20317786 0.00152196 -0.00163235 -0.00000248 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.27274052 0.00043083 -0.00048391 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22470285 0.00016969 -0.00018458 -0.00000003 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.29426550 -0.00003083 0.00003708 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23960672 0.00015763 -0.00016643 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.25080377 0.00106805 -0.00126471 -0.00000135 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25468331 0.00144232 -0.00172637 -0.00000249 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.26009746 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Mu2.0001 Se1.028 In2.009 In1.015 0.13573643 -0.00006375 0.00005155 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.20529909 -0.00005023 0.00004954 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16340854 0.00005598 -0.00004891 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.23297119 0.00010680 -0.00012774 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17802199 -0.00045487 0.00044958 -0.00000020 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.24758464 -0.00032720 0.00040462 -0.00000013 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19095685 -0.00076181 0.00077894 -0.00000059 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.26051950 -0.00005062 0.00006637 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21248184 0.00004507 -0.00006262 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.28204449 0.00002925 -0.00003282 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22738571 -0.00008206 0.00009361 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.29694836 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Mu2.0002 Se1.026 In2.009 In1.016 0.14792350 -0.00075005 0.00062821 -0.00000047 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09672335 -0.00006829 0.00004112 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.16628600 -0.00001894 0.00002342 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10692639 0.00022985 -0.00015152 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.17648904 0.00041862 -0.00039943 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13459849 -0.00001669 0.00001458 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.20416115 0.00004709 -0.00005770 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14921194 -0.00030809 0.00026970 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.21877460 0.00009256 -0.00007846 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.16214680 -0.00070416 0.00064262 -0.00000045 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.23170945 0.00096945 -0.00106001 -0.00000103 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.18367179 -0.00033365 0.00032503 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.25323444 0.00011770 -0.00013679 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19857566 0.00005840 -0.00005769 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.26813831 -0.00011514 0.00013199 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20977271 -0.00129145 0.00141521 -0.00000183 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.27933536 0.00103336 -0.00122959 -0.00000127 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21365225 -0.00053687 0.00062805 -0.00000034 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.28321490 0.00069106 -0.00085207 -0.00000059 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21906639 -0.00023144 0.00021729 -0.00000005 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.28862905 0.00004529 -0.00000721 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23413137 -0.00023254 0.00026016 -0.00000006 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24639733 0.00022429 -0.00028047 -0.00000006 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.25045148 0.00018178 -0.00023262 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27230858 -0.00041558 0.00051512 -0.00000021 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28821921 0.00071449 -0.00091053 -0.00000065 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02781004 -0.00005869 0.00001076 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09737269 -0.00013999 0.00008724 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.05181959 0.00005671 -0.00001886 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.12138224 0.00023404 -0.00017665 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06520304 -0.00008607 0.00003136 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.13476569 -0.00047003 0.00035746 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08356554 0.00017002 -0.00009272 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.15312819 0.00017370 -0.00015375 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09376858 0.00054659 -0.00032336 -0.00000018 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.16333123 0.00034571 -0.00030372 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.12144068 -0.00008957 0.00006741 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.19100334 -0.00012155 0.00012711 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13605414 0.00027590 -0.00022132 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20561679 0.00051436 -0.00055519 -0.00000029 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14898899 0.00062447 -0.00054318 -0.00000034 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21855164 0.00066471 -0.00070188 -0.00000047 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.17051398 0.00002135 -0.00003220 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.24007663 0.00002302 -0.00002545 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18541785 0.00012111 -0.00012621 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.25498050 0.00008978 -0.00010556 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19661490 0.00000436 0.00001114 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26617755 0.00053162 -0.00061168 -0.00000033 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.20049444 0.00045088 -0.00048010 -0.00000022 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.27005709 0.00058276 -0.00067693 -0.00000039 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20590858 -0.00000507 0.00002925 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27547124 0.00002392 0.00000754 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.22097356 0.00036455 -0.00040486 -0.00000015 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.29053621 0.00065888 -0.00080459 -0.00000053 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23323952 -0.00036733 0.00041599 -0.00000015 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23729367 -0.00014613 0.00016551 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25915077 0.00040473 -0.00047346 -0.00000019 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27506140 0.00009886 -0.00012015 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25723547 -0.00025712 0.00034242 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28567207 -0.00017521 0.00023583 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24705176 0.00015873 -0.00017374 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27548837 0.00009128 -0.00010471 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23686806 -0.00020438 0.00025762 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26530467 -0.00039629 0.00051395 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29684367 -0.00014710 0.00018900 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28994096 0.00025560 -0.00033824 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21697796 0.00019346 -0.00022121 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28654062 0.00057741 -0.00068056 -0.00000039 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24541457 0.00020479 -0.00024396 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29684035 0.00028759 -0.00038329 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20679426 0.00019596 -0.00022372 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27635691 -0.00023279 0.00028555 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23523087 -0.00023702 0.00028734 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28665664 -0.00021353 0.00026120 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17672046 0.00040374 -0.00040027 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.24628312 0.00041653 -0.00047338 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.20515707 -0.00011672 0.00013859 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.27471972 0.00005421 -0.00004599 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25658285 -0.00053373 0.00065152 -0.00000035 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.28324886 0.00028419 -0.00037810 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28462266 0.00008022 -0.00010690 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27771995 -0.00027694 0.00035760 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20475695 -0.00022790 0.00025016 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.27431960 0.00004428 -0.00005133 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23319356 -0.00023646 0.00028672 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28461933 -0.00027206 0.00035873 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19457325 0.00010105 -0.00010649 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26413590 -0.00008414 0.00010479 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22300985 0.00026988 -0.00031520 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.29257251 -0.00022735 0.00028420 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27443563 0.00014979 -0.00018013 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16449945 -0.00023575 0.00022340 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.23406210 -0.00009172 0.00010942 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.19293606 0.00020583 -0.00022715 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.26249871 0.00005970 -0.00007655 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.24436183 0.00052154 -0.00062269 -0.00000032 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.27102784 -0.00019205 0.00024750 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29941172 0.00033064 -0.00041240 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.15227844 -0.00000394 0.00000653 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.22184109 0.00006861 -0.00007958 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.18071504 -0.00023057 0.00023720 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.25027770 0.00003807 -0.00003734 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.23214082 -0.00038217 0.00045268 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25880683 -0.00000190 0.00000470 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28719071 -0.00004652 0.00005756 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29493855 -0.00027384 0.00035244 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29678268 -0.00006611 0.00009007 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25581261 0.00005556 -0.00007771 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28424922 -0.00012562 0.00013978 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24890990 -0.00020628 0.00025684 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27734651 -0.00003819 0.00007165 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17594690 -0.00023463 0.00023693 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.24550956 0.00059569 -0.00067641 -0.00000040 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20438351 -0.00031793 0.00035773 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.27394616 0.00086560 -0.00101659 -0.00000088 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25580929 -0.00022735 0.00029132 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.28247530 0.00015126 -0.00020615 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16576320 0.00019916 -0.00019305 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23532585 -0.00032873 0.00039002 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19419981 0.00035817 -0.00037779 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26376246 -0.00076065 0.00091336 -0.00000069 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24562558 0.00010435 -0.00011908 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27229159 0.00018738 -0.00025766 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13568940 -0.00012861 0.00010069 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20525205 0.00046556 -0.00048073 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.16412601 0.00035578 -0.00034024 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.23368866 0.00011650 -0.00011520 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21555179 0.00037825 -0.00042528 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.28511444 -0.00043651 0.00052397 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.24221780 -0.00022608 0.00026280 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.27060167 0.00009187 -0.00010124 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27834952 0.00041312 -0.00052591 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.28019365 -0.00014926 0.00017888 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12346839 -0.00008205 0.00006754 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19303104 0.00006717 -0.00007223 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.15190500 -0.00041837 0.00037589 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22146765 0.00030556 -0.00033166 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20333077 -0.00041040 0.00045660 -0.00000019 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27289342 0.00044106 -0.00053613 -0.00000024 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22999678 0.00005941 -0.00006380 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29955943 0.00002313 -0.00004494 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25838066 0.00010278 -0.00012814 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26612850 -0.00023131 0.00028861 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26797264 0.00005094 -0.00005554 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.29037074 -0.00060855 0.00076823 -0.00000047 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.09465834 -0.00010061 0.00006586 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.16422099 0.00029261 -0.00027495 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.12309495 -0.00036289 0.00027604 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.19265760 0.00075213 -0.00074361 -0.00000056 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.17452072 -0.00025209 0.00026105 -0.00000007 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.24408338 0.00036324 -0.00044129 -0.00000016 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.20118673 0.00009388 -0.00010120 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.27074939 -0.00012039 0.00010209 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22957061 0.00017709 -0.00021027 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.29913327 -0.00046526 0.00056624 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23731846 -0.00009217 0.00011055 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23916259 0.00009147 -0.00010388 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.26156069 -0.00046414 0.00055555 -0.00000026 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.28290175 0.00015783 -0.00019944 -0.00000003 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.29112252 -0.00017089 0.00021378 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24265480 -0.00008043 0.00009483 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27109141 -0.00006829 0.00007975 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23575209 0.00005769 -0.00006564 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26418870 -0.00006930 0.00008789 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16278909 0.00000769 -0.00000143 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23235175 0.00050962 -0.00057119 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19122570 -0.00006081 0.00007370 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26078835 0.00057346 -0.00065691 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24265148 0.00005152 -0.00006045 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26931749 0.00001492 -0.00002885 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29770137 0.00002758 -0.00004702 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15260539 0.00022961 -0.00021311 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22216804 -0.00020912 0.00025126 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18104200 0.00007935 -0.00007969 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25060465 -0.00045426 0.00053541 -0.00000024 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23246777 -0.00008400 0.00009374 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25913378 0.00006920 -0.00009369 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28751766 -0.00043915 0.00056663 -0.00000025 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29526550 -0.00011363 0.00015033 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29710964 0.00004826 -0.00004780 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.12253159 0.00023845 -0.00018265 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.19209424 0.00047606 -0.00047963 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.15096820 0.00011770 -0.00009977 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.22053085 0.00018360 -0.00018009 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.20239398 -0.00026916 0.00028423 -0.00000008 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.27195663 -0.00043471 0.00048285 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22905999 0.00011510 -0.00014700 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29862264 0.00023524 -0.00030946 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25744387 -0.00039578 0.00047604 -0.00000019 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26519171 -0.00026147 0.00032318 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26703584 0.00026184 -0.00030258 -0.00000008 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28943394 -0.00002925 0.00003879 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11031058 -0.00012648 0.00009059 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17987323 -0.00002068 0.00002137 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13874719 -0.00012328 0.00010201 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20830984 0.00016291 -0.00017639 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19017296 0.00016548 -0.00016595 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25973561 0.00025778 -0.00029983 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21683897 -0.00003339 0.00004211 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28640162 -0.00002205 0.00002247 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24522285 0.00025999 -0.00031002 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25297069 0.00018047 -0.00022122 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25481483 -0.00020168 0.00022806 -0.00000005 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27721293 -0.00006297 0.00007886 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29855398 -0.00037988 0.00047662 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08150053 -0.00009585 0.00005228 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15106318 0.00036722 -0.00032096 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10993714 -0.00009378 0.00006809 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17949979 0.00068025 -0.00064703 -0.00000044 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.16136291 0.00010503 -0.00009078 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23092557 -0.00013895 0.00013221 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18802892 -0.00002287 0.00001677 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25759158 -0.00001598 -0.00001483 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21641280 0.00019316 -0.00022128 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.28597546 -0.00066783 0.00081266 -0.00000054 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22416065 0.00012110 -0.00014049 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29372330 -0.00011327 0.00014998 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22600478 -0.00019714 0.00021643 -0.00000004 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29556743 0.00037717 -0.00043574 -0.00000016 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24840288 -0.00003748 0.00004467 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26974394 -0.00031628 0.00038698 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27796471 -0.00018028 0.00022929 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06834272 0.00004916 -0.00002134 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.13790537 0.00028571 -0.00023446 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09677933 0.00002683 -0.00001409 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.16634198 0.00032043 -0.00028489 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14820510 -0.00009625 0.00008440 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.21776776 -0.00023681 0.00023151 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.17487111 0.00003586 -0.00004216 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.24443377 0.00006395 -0.00009164 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.20325499 -0.00009285 0.00009382 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.27281765 -0.00050269 0.00060877 -0.00000031 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.21100284 -0.00005303 0.00005687 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.28056549 -0.00019897 0.00025140 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.21284697 0.00007391 -0.00007834 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.28240962 0.00033344 -0.00037061 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23524507 0.00001263 -0.00001754 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25658613 0.00013487 -0.00016131 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.26480690 0.00011709 -0.00014407 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25653719 0.00036891 -0.00048191 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28497380 0.00006793 -0.00014344 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.20556885 -0.00096704 0.00109006 -0.00000105 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.27513150 0.00239692 -0.00294432 -0.00000706 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23400546 -0.00078536 0.00093413 -0.00000073 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28543123 -0.00083312 0.00126120 -0.00000105 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23879824 0.00111357 -0.00133804 -0.00000149 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26723485 0.00007516 -0.00015892 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18782990 0.00016445 -0.00017391 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25739256 -0.00098452 0.00113823 -0.00000112 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21626651 -0.00017559 0.00020531 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28582916 -0.00023410 0.00022451 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26769229 -0.00073522 0.00101511 -0.00000075 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29435830 0.00059888 -0.00084866 -0.00000051 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17009096 0.00093475 -0.00087922 -0.00000082 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.23965361 -0.00025210 0.00033394 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19852757 -0.00059405 0.00068921 -0.00000041 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26809022 0.00011004 -0.00007682 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24995334 -0.00146647 0.00173788 -0.00000255 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27661935 0.00091719 -0.00130625 -0.00000120 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.28100191 -0.00014392 0.00010392 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20461040 0.00070039 -0.00077626 -0.00000054 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27417305 0.00040873 -0.00060067 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23304701 0.00000423 -0.00005222 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28447278 -0.00030926 0.00049744 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15364206 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Mu2.0001 Se2.014 In2.009 In2.005 0.18434237 0.00033729 -0.00033622 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25390502 -0.00030867 0.00033206 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21277898 -0.00011748 0.00010853 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28234163 0.00001459 0.00000686 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26420475 -0.00025071 0.00030326 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29087076 0.00012824 -0.00016033 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.13337403 0.00054931 -0.00045089 -0.00000025 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.20293668 0.00087927 -0.00090923 -0.00000080 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16181064 0.00058549 -0.00055415 -0.00000032 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.23137329 -0.00055777 0.00063540 -0.00000035 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21323641 0.00008758 -0.00013007 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.28279907 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Mu2.0002 Se2.017 In2.009 In2.007 0.29172613 -0.00005152 0.00008320 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25054736 -0.00187894 0.00222532 -0.00000418 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25829520 0.00179167 -0.00213894 -0.00000383 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26013933 -0.00026601 0.00039619 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28253744 -0.00138749 0.00173739 -0.00000241 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08144724 0.00054371 -0.00028096 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.15100989 0.00008309 -0.00006596 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10988385 -0.00025160 0.00016832 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17944650 -0.00014394 0.00013184 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16130962 -0.00095063 0.00086395 -0.00000082 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.23087228 -0.00018739 0.00021039 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18797563 0.00032639 -0.00032190 -0.00000011 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25753829 0.00008630 -0.00009506 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21635951 -0.00121949 0.00134485 -0.00000164 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.28592217 0.00000242 -0.00001179 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22410736 0.00114394 -0.00128949 -0.00000148 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.29367001 -0.00026531 0.00033274 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22595149 0.00013224 -0.00009652 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29551414 0.00017371 -0.00021327 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24834959 -0.00042866 0.00050444 -0.00000022 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26969065 -0.00106502 0.00131730 -0.00000140 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27791142 0.00089876 -0.00112345 -0.00000101 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.06117921 0.00159954 -0.00063476 -0.00000102 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.13074186 0.00009885 -0.00007845 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08961582 -0.00101262 0.00057829 -0.00000059 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15917847 0.00019727 -0.00016607 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.14104159 -0.00203196 0.00168708 -0.00000343 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.21060425 0.00028472 -0.00033118 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16770760 0.00114011 -0.00107564 -0.00000123 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.23727026 -0.00001557 0.00001111 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19609148 -0.00225321 0.00234127 -0.00000528 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.26565414 -0.00017611 0.00020109 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20383933 0.00010515 -0.00008381 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.27340198 -0.00010050 0.00011800 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20568346 0.00060513 -0.00057405 -0.00000035 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.27524611 -0.00013884 0.00017070 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22808156 -0.00206643 0.00236131 -0.00000488 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29764422 0.00004890 -0.00004618 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24942262 0.00000883 0.00000161 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25764339 0.00250289 -0.00304668 -0.00000763 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29377336 0.00033295 -0.00040929 -0.00000014 VJAIM 1 Mu1.0001 Se1.024 In1.010 In1.009 0.28902925 -0.00000775 0.00001997 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.009 0.28212654 -0.00000384 -0.00002666 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.010 0.19824883 0.00010177 -0.00006178 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.011 In1.010 0.22225837 -0.00002537 0.00002352 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.011 In1.010 0.23564182 0.00004736 -0.00004600 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.011 In1.010 0.25400432 -0.00001357 0.00000425 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.011 In1.010 0.26420736 -0.00002593 0.00003726 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.011 In1.010 0.29187947 0.00004603 -0.00001985 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.009 0.20916354 0.00001572 -0.00001854 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.009 0.23317309 -0.00001017 0.00001412 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.009 0.24655654 0.00017748 -0.00019872 -0.00000004 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.009 0.26491904 0.00000250 -0.00000186 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.009 0.27512208 -0.00006347 0.00008002 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.010 0.12528583 0.00001057 -0.00000882 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.010 0.29948737 0.00031992 -0.00041660 -0.00000013 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.010 0.14929537 -0.00004282 0.00003679 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.010 0.16267882 0.00000889 -0.00000306 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.010 0.18104133 -0.00001402 0.00001173 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.010 0.19124436 -0.00002707 0.00003026 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.012 In1.010 0.21891647 -0.00000307 0.00000248 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.012 In1.010 0.23352992 -0.00002382 0.00002891 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.012 In1.010 0.24646478 0.00005582 -0.00005872 0.00000000 VJAIM 1 Mu1.0001 Se1.032 In1.012 In1.010 0.26798977 0.00010165 -0.00011448 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.012 In1.010 0.28289364 -0.00003110 0.00003537 0.00000000 VJAIM 1 Mu1.0001 Se1.034 In1.012 In1.010 0.29409069 0.00001745 -0.00003265 0.00000000 VJAIM 1 Mu1.0001 Se1.035 In1.012 In1.010 0.29797022 0.00006597 -0.00007067 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.011 0.11838312 -0.00003287 0.00003268 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.011 0.29258466 0.00016065 -0.00019371 -0.00000003 VJAIM 1 Mu1.0003 Se1.024 In1.012 In1.011 0.29927477 0.00013207 -0.00017673 -0.00000002 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.011 0.14239266 0.00012345 -0.00010054 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.011 0.15577611 -0.00012372 0.00009407 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.011 0.17413861 0.00004796 -0.00003972 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.011 0.18434165 0.00003106 -0.00003479 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.012 In1.011 0.21201376 0.00002012 -0.00001450 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.012 In1.011 0.22662721 0.00009679 -0.00011842 -0.00000001 VJAIM 1 Mu1.0001 Se1.031 In1.012 In1.011 0.23956207 -0.00008646 0.00007911 -0.00000001 VJAIM 1 Mu1.0001 Se1.032 In1.012 In1.011 0.26108706 -0.00004854 0.00004913 0.00000000 VJAIM 1 Mu1.0001 Se1.033 In1.012 In1.011 0.27599093 0.00008830 -0.00009445 -0.00000001 VJAIM 1 Mu1.0001 Se1.034 In1.012 In1.011 0.28718798 0.00008364 -0.00005872 0.00000000 VJAIM 1 Mu1.0001 Se1.035 In1.012 In1.011 0.29106751 0.00006301 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Mu2.0001 Se1.032 In2.009 In1.017 0.17051398 -0.00002055 0.00001491 0.00000000 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.24007663 0.00001851 -0.00000284 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18541785 -0.00021893 0.00023265 -0.00000005 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.25498050 0.00000207 -0.00000955 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19661490 0.00040918 -0.00041782 -0.00000017 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26617755 0.00100484 -0.00116837 -0.00000117 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.20049444 -0.00039193 0.00044183 -0.00000017 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.27005709 0.00090181 -0.00106378 -0.00000096 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20590858 -0.00001828 0.00003138 0.00000000 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27547124 -0.00001725 0.00001427 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.22097356 -0.00025901 0.00028793 -0.00000007 VJAIM 2 Mu2.0002 Se1.037 In2.009 In1.017 0.29053621 0.00058723 -0.00069627 -0.00000041 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23323952 0.00033177 -0.00038308 -0.00000013 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23729367 0.00014135 -0.00017469 -0.00000002 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25915077 -0.00023793 0.00029231 -0.00000007 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27506140 -0.00041276 0.00048922 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24705176 -0.00009956 0.00009835 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27548837 0.00002714 -0.00005911 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29684367 -0.00000793 -0.00000581 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28994096 -0.00052110 0.00067252 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21697796 -0.00055090 0.00061050 -0.00000034 VJAIM 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28654062 0.00021596 -0.00027021 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24541457 -0.00029706 0.00034393 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29684035 0.00000281 -0.00000141 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20679426 0.00049458 -0.00053796 -0.00000027 VJAIM 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27635691 -0.00024595 0.00032261 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23523087 0.00027439 -0.00031717 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28665664 -0.00021749 0.00026670 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28462266 -0.00006415 0.00008956 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27771995 0.00038639 -0.00048564 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20475695 0.00034579 -0.00037053 -0.00000013 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.27431960 0.00001206 -0.00001369 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23319356 0.00007010 -0.00006945 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28461933 -0.00002176 0.00002971 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19457325 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Mu2.0001 Se2.014 In1.016 In1.010 0.25581261 -0.00006316 0.00007826 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28424922 0.00002147 -0.00004063 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24890990 0.00030930 -0.00036413 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27734651 -0.00015098 0.00018141 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17594690 0.00024290 -0.00023316 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.24550956 -0.00043906 0.00049147 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20438351 -0.00006006 0.00007876 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.012 0.27394616 0.00030701 -0.00036102 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25580929 0.00000418 0.00000385 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.28247530 0.00003435 -0.00005231 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16576320 -0.00008308 0.00008355 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23532585 0.00011313 -0.00012816 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19419981 0.00005058 -0.00003793 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26376246 -0.00006474 0.00006406 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24562558 0.00005624 -0.00007766 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27229159 -0.00017020 0.00019814 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13568940 0.00040687 -0.00032197 -0.00000013 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20525205 -0.00055360 0.00057082 -0.00000032 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.16412601 0.00047415 -0.00043254 -0.00000021 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.23368866 0.00044654 -0.00049272 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21555179 -0.00010485 0.00010503 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.28511444 0.00094189 -0.00112571 -0.00000106 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.24221780 0.00007526 -0.00009101 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.27060167 -0.00061494 0.00074307 -0.00000046 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27834952 -0.00035602 0.00044460 -0.00000016 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.28019365 0.00005078 -0.00006395 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12346839 -0.00009517 0.00006942 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19303104 -0.00001049 0.00000868 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.15190500 -0.00022733 0.00019760 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22146765 -0.00034858 0.00037484 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20333077 0.00009835 -0.00009885 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27289342 -0.00061888 0.00072806 -0.00000045 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22999678 0.00009913 -0.00010892 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29955943 0.00001108 -0.00003114 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25838066 0.00022593 -0.00026930 -0.00000006 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26612850 0.00016244 -0.00019706 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26797264 0.00020193 -0.00024453 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.29037074 -0.00022907 0.00028748 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24265480 -0.00002379 0.00002829 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27109141 -0.00008467 0.00008895 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23575209 -0.00010767 0.00012343 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26418870 -0.00006291 0.00009087 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16278909 -0.00017539 0.00015766 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23235175 -0.00022963 0.00024993 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19122570 -0.00021599 0.00022817 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26078835 0.00010812 -0.00013651 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24265148 0.00003635 -0.00004346 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26931749 0.00003184 -0.00004523 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29770137 0.00030956 -0.00038761 -0.00000012 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15260539 0.00021974 -0.00019778 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22216804 0.00003325 -0.00002342 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.18104200 0.00021772 -0.00020921 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.25060465 0.00000728 -0.00001105 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23246777 -0.00014959 0.00016653 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25913378 0.00015559 -0.00019365 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28751766 -0.00039835 0.00051635 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29526550 -0.00025200 0.00033216 -0.00000008 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29710964 0.00025678 -0.00032486 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.12253159 0.00013585 -0.00010224 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.19209424 -0.00033397 0.00033686 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.15096820 0.00030970 -0.00027402 -0.00000008 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.22053085 0.00029584 -0.00032189 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.20239398 -0.00014094 0.00015414 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.27195663 0.00036315 -0.00043353 -0.00000016 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22905999 -0.00000465 0.00000303 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29862264 -0.00031070 0.00039248 -0.00000012 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25744387 -0.00036200 0.00044992 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26519171 -0.00010622 0.00013710 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26703584 0.00028214 -0.00034951 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28943394 0.00029032 -0.00036571 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.11031058 -0.00017637 0.00011823 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17987323 -0.00000525 0.00000282 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13874719 -0.00030440 0.00024991 -0.00000008 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20830984 -0.00025512 0.00026569 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.19017296 0.00012923 -0.00013590 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25973561 -0.00049039 0.00056519 -0.00000028 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21683897 -0.00003754 0.00004132 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28640162 0.00004327 -0.00006555 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24522285 0.00038735 -0.00046125 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25297069 0.00011747 -0.00014515 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25481483 -0.00033413 0.00040149 -0.00000013 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27721293 -0.00029461 0.00035879 -0.00000011 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29855398 -0.00047911 0.00061620 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.08150053 -0.00019000 0.00009627 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.15106318 0.00019584 -0.00016419 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10993714 -0.00031875 0.00021315 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17949979 -0.00009765 0.00008287 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.16136291 0.00011894 -0.00010706 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.23092557 -0.00068319 0.00075403 -0.00000052 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18802892 -0.00001466 0.00001615 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25759158 0.00026479 -0.00030917 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21641280 0.00039502 -0.00043348 -0.00000017 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.28597546 -0.00045759 0.00055626 -0.00000025 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22416065 0.00014009 -0.00015940 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29372330 -0.00044354 0.00053209 -0.00000024 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22600478 -0.00025305 0.00028857 -0.00000007 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29556743 0.00066895 -0.00081451 -0.00000054 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24840288 -0.00029750 0.00034378 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26974394 -0.00041108 0.00050679 -0.00000021 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27796471 -0.00039809 0.00048270 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25653719 -0.00084221 0.00100640 -0.00000085 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28497380 -0.00049486 0.00064674 -0.00000032 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23879824 -0.00061731 0.00072995 -0.00000045 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26723485 -0.00035431 0.00045936 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18782990 0.00094168 -0.00093478 -0.00000088 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25739256 -0.00095246 0.00107033 -0.00000102 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21626651 0.00026168 -0.00024864 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28582916 -0.00035855 0.00043477 -0.00000016 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26769229 0.00039483 -0.00053591 -0.00000021 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29435830 0.00048284 -0.00065240 -0.00000032 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.28100191 -0.00000281 0.00004634 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20461040 -0.00053976 0.00059345 -0.00000032 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27417305 0.00076289 -0.00090378 -0.00000069 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23304701 -0.00042995 0.00052094 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28447278 -0.00008662 0.00002501 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15364206 0.00064551 -0.00057296 -0.00000037 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.22320471 -0.00076197 0.00081101 -0.00000062 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.18207867 -0.00014319 0.00016659 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.25164132 0.00025529 -0.00029344 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23350444 0.00021176 -0.00028381 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.26017045 0.00011146 -0.00014993 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28855433 -0.00077131 0.00099343 -0.00000077 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29630217 -0.00032303 0.00041190 -0.00000013 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29814631 -0.00024330 0.00029495 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13590311 -0.00010143 0.00007316 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20546577 0.00008833 -0.00008381 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16433972 -0.00011810 0.00008468 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23390238 0.00020009 -0.00024590 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21576550 -0.00021372 0.00024159 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28532815 0.00012274 -0.00015887 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24243151 -0.00023775 0.00027057 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27081539 0.00000977 -0.00002661 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27856323 0.00030796 -0.00038972 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28040736 0.00055556 -0.00068242 -0.00000038 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.26073388 0.00084019 -0.00104439 -0.00000088 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28917049 -0.00063696 0.00080656 -0.00000051 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18434237 -0.00030202 0.00033868 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25390502 -0.00042106 0.00043601 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21277898 -0.00000600 -0.00000633 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28234163 0.00014263 -0.00014223 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26420475 -0.00031871 0.00036180 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.29087076 0.00012618 -0.00013579 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.13337403 -0.00105659 0.00083879 -0.00000089 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.20293668 0.00145490 -0.00150548 -0.00000219 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16181064 -0.00075351 0.00068381 -0.00000052 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.23137329 -0.00071122 0.00078971 -0.00000056 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21323641 0.00027664 -0.00030716 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.28279907 -0.00149119 0.00182748 -0.00000273 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23990242 -0.00055523 0.00065329 -0.00000036 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26828630 0.00140929 -0.00174233 -0.00000246 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27603414 0.00088430 -0.00112544 -0.00000100 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27787828 -0.00032371 0.00040931 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11563508 0.00066247 -0.00045051 -0.00000030 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18519774 -0.00007277 0.00008439 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14407169 0.00007155 -0.00007530 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21363435 0.00004685 -0.00005661 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19549747 0.00009456 -0.00010710 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26506012 0.00019841 -0.00025373 -0.00000005 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22216348 0.00044338 -0.00047973 -0.00000021 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29172613 -0.00008695 0.00011893 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25054736 -0.00049057 0.00056540 -0.00000028 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25829520 -0.00032041 0.00039226 -0.00000013 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26013933 0.00054173 -0.00065258 -0.00000035 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28253744 -0.00003152 0.00000818 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08144724 0.00019393 -0.00008898 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.15100989 0.00023447 -0.00019666 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10988385 -0.00023853 0.00015533 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17944650 -0.00011016 0.00010372 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16130962 0.00022280 -0.00022038 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.23087228 -0.00023710 0.00026427 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18797563 0.00018348 -0.00016776 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25753829 0.00014870 -0.00017866 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21635951 0.00023707 -0.00029385 -0.00000007 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.28592217 -0.00027810 0.00033476 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22410736 -0.00020957 0.00022761 -0.00000005 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.29367001 -0.00032904 0.00040103 -0.00000013 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22595149 -0.00033087 0.00039067 -0.00000013 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29551414 0.00025481 -0.00031290 -0.00000008 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24834959 -0.00034096 0.00038288 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26969065 0.00076660 -0.00093236 -0.00000071 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27791142 0.00020187 -0.00021293 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9903 1.9900 1.9891 1.9890 1.9875 1.9873 1 FE1 1s 0.0228 0.4149 0.0046 0.0215 0.0061 0.0891 0.0065 0.0346 -0.0102 0.0604 2 FE1 1s 0.0400 0.7284 0.0075 0.0367 0.0110 0.1664 0.0110 0.0623 -0.0186 0.1122 3 FE1 1s 0.0248 0.4880 0.0077 0.0439 0.0108 0.1363 0.0137 0.0628 -0.0198 0.1066 4 FE1 1s 0.0124 0.0263 -0.0183 0.0381 -0.0270 -0.0248 -0.0320 -0.0435 0.0060 0.0923 5 FE1 1s -0.0002 0.0070 0.1302 -0.0969 0.0857 -0.1306 0.0819 0.0795 -0.0298 -0.2374 6 FE1 1s 0.0069 -0.0084 0.0024 0.0137 0.0259 0.0299 0.0024 -0.0223 -0.0368 0.0583 7 FE1 2px 0.0000 0.0000 -0.0006 0.0014 0.0648 -0.0049 0.0284 -0.0134 0.0494 -0.0132 8 FE1 2px -0.0003 0.0001 -0.0039 0.0095 0.4255 -0.0322 0.1873 -0.0887 0.3288 -0.0881 9 FE1 2px -0.0008 -0.0003 -0.0058 0.0070 0.2209 -0.0164 0.0924 -0.0435 0.1935 -0.0448 10 FE1 2px 0.0108 -0.0005 0.0501 -0.0006 0.0260 -0.0021 0.0007 -0.0038 0.0081 0.0075 11 FE1 2px -0.0112 0.0049 -0.0508 -0.0148 0.1223 -0.0104 0.0748 -0.0299 -0.1472 -0.0208 12 FE1 2pz -0.0006 0.0009 0.0001 -0.0973 -0.0019 -0.0101 0.0002 0.0057 -0.0058 0.0435 13 FE1 2pz -0.0042 0.0061 0.0008 -0.6425 -0.0130 -0.0667 0.0011 0.0384 -0.0389 0.2912 14 FE1 2pz -0.0024 -0.0025 0.0012 -0.3412 -0.0060 -0.0134 0.0006 0.0276 -0.0272 0.1927 15 FE1 2pz -0.0117 0.0321 0.0051 -0.1004 0.0028 -0.1172 0.0245 0.0112 0.0375 -0.2581 16 FE1 2pz -0.0054 0.0321 -0.0258 -0.0496 -0.0585 -0.0833 -0.0279 -0.0215 0.0801 -0.1492 17 FE1 3d0 0.0117 -0.0055 0.0160 -0.0009 0.0034 -0.0487 0.0167 0.0308 0.0061 -0.0073 18 FE1 3d0 0.0062 0.0015 0.0069 0.0011 0.0039 -0.0156 0.0066 0.0100 -0.0024 0.0066 19 FE1 3d0 0.0146 -0.0126 -0.0312 0.0338 -0.0545 0.0674 -0.0643 -0.0631 0.0335 0.1364 20 FE1 3d1+ -0.0010 0.0005 -0.0014 -0.0016 0.0116 0.0032 0.0181 -0.0104 -0.0333 -0.0050 21 FE1 3d1+ -0.0013 0.0004 -0.0042 -0.0024 0.0265 0.0003 0.0233 -0.0112 -0.0430 -0.0049 22 FE1 3d1+ -0.0180 -0.0008 -0.0876 -0.0028 0.1465 0.0055 0.0844 -0.0204 -0.1819 0.0090 23 FE1 3d2+ 0.0019 -0.0002 0.0068 0.0007 -0.0130 -0.0011 -0.0116 0.0046 0.0284 0.0027 24 FE1 3d2+ 0.0020 -0.0002 0.0096 0.0007 -0.0228 -0.0006 -0.0153 0.0060 0.0352 0.0011 25 FE1 3d2+ -0.0172 -0.0028 -0.0908 0.0103 -0.0135 0.0142 -0.0062 0.0142 0.0046 0.0157 26 FE1 4f0 -0.0001 -0.0002 0.0000 -0.0023 0.0001 -0.0003 0.0001 -0.0002 -0.0010 0.0013 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0017 0.0008 -0.0017 0.0006 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0008 -0.0002 0.0001 -0.0001 0.0001 -0.0006 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0002 -0.0002 0.0005 30 FE2 1s 0.4149 -0.0266 -0.0784 -0.0166 0.0027 0.0277 0.0227 0.0676 0.0076 -0.0438 31 FE2 1s 0.7392 -0.0473 -0.1373 -0.0329 0.0051 0.0533 0.0435 0.1281 0.0163 -0.0894 32 FE2 1s 0.4692 -0.0325 -0.0881 -0.0180 0.0036 0.0394 0.0389 0.1115 0.0095 -0.0526 33 FE2 1s 0.0324 0.0089 -0.0008 0.0133 0.0101 -0.1035 -0.0088 -0.0565 -0.0190 -0.0037 34 FE2 1s -0.0097 -0.0088 -0.1282 0.0749 -0.0971 0.1268 -0.0864 -0.0825 0.0513 0.1898 35 FE2 1s -0.0024 0.0117 -0.0058 -0.0224 -0.0188 -0.0353 -0.0058 0.0011 0.0296 -0.0667 36 FE2 2px 0.0011 -0.0001 0.0098 0.0003 0.0203 -0.0050 -0.0716 0.0253 -0.0502 -0.0296 37 FE2 2px 0.0072 -0.0007 0.0631 0.0018 0.1342 -0.0330 -0.4746 0.1677 -0.3348 -0.1977 38 FE2 2px -0.0010 0.0001 0.0110 0.0011 0.0682 -0.0169 -0.2487 0.0895 -0.1656 -0.1002 39 FE2 2px 0.0008 -0.0001 0.0144 -0.0017 0.0491 -0.0060 -0.0115 0.0046 -0.0307 0.0060 40 FE2 2px 0.0483 -0.0042 0.2326 0.0008 -0.0113 -0.0047 -0.0245 -0.0092 0.0497 0.0163 41 FE2 2pz -0.0002 0.0006 0.0033 0.0091 -0.0023 -0.0463 0.0300 0.0723 -0.0058 0.0170 42 FE2 2pz -0.0011 0.0036 0.0218 0.0596 -0.0150 -0.3055 0.1986 0.4789 -0.0389 0.1132 43 FE2 2pz 0.0026 0.0013 0.0092 0.0352 -0.0072 -0.1572 0.0953 0.2293 -0.0240 0.0740 44 FE2 2pz -0.0288 0.0183 0.0083 -0.0209 0.0003 -0.1112 0.0639 0.1224 0.0249 -0.1733 45 FE2 2pz -0.0206 0.0075 -0.0122 -0.0042 -0.0212 -0.0179 0.0191 0.0677 0.0304 -0.0576 46 FE2 3d0 0.0024 0.0021 0.0014 0.0061 0.0003 -0.0019 -0.0012 -0.0043 -0.0013 0.0078 47 FE2 3d0 0.0020 0.0030 -0.0019 0.0027 -0.0016 -0.0087 -0.0024 -0.0075 0.0025 -0.0097 48 FE2 3d0 -0.0124 0.0199 0.0511 -0.0481 0.0216 -0.0794 0.0398 0.0346 0.0082 -0.1534 49 FE2 3d1+ -0.0261 0.0026 -0.1231 -0.0004 0.0068 -0.0004 -0.0179 0.0145 -0.0070 -0.0074 50 FE2 3d1+ -0.0239 0.0024 -0.1141 -0.0008 0.0054 0.0002 -0.0095 0.0101 -0.0076 -0.0067 51 FE2 3d1+ -0.0460 0.0033 -0.2187 -0.0020 0.0488 0.0032 0.0420 0.0075 -0.0887 -0.0146 52 FE2 3d2+ -0.0176 0.0016 -0.0838 -0.0004 0.0013 0.0003 -0.0104 0.0095 -0.0102 -0.0060 53 FE2 3d2+ -0.0162 0.0015 -0.0762 -0.0005 0.0036 0.0005 -0.0030 0.0071 -0.0115 -0.0054 54 FE2 3d2+ -0.0084 0.0025 -0.0500 0.0009 -0.0706 -0.0007 -0.0489 0.0061 0.0751 -0.0063 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 -0.0001 0.0006 -0.0002 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0004 -0.0003 0.0001 0.0003 0.0005 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0005 0.0002 -0.0009 -0.0005 0.0004 0.0004 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0006 0.0000 0.0001 0.0000 0.0001 59 H1 1s 0.0047 -0.0001 0.0137 0.0053 0.0225 -0.0418 -0.0453 -0.0116 0.0446 0.0505 60 H1 1s 0.0175 -0.0001 0.0788 -0.0142 0.0456 -0.0086 0.0147 -0.0311 -0.0331 -0.0028 61 H23 1s -0.0044 0.0014 -0.0172 0.0088 -0.0314 -0.0729 0.0193 -0.0715 -0.0590 0.0136 62 H23 1s -0.0134 0.0043 -0.0770 -0.0224 -0.0481 -0.0148 -0.0340 -0.0237 0.0419 -0.0392 63 O1 1s 0.0004 -0.0173 0.0808 -0.0614 -0.1395 0.2049 0.2060 0.0049 -0.1349 -0.1781 64 O1 1s 0.0091 0.0187 -0.0446 0.0691 0.2064 -0.2435 -0.2285 -0.0131 0.1252 0.2132 65 O1 2px 0.0092 -0.0088 0.0687 -0.0191 -0.0151 0.0106 0.0014 -0.0222 0.0286 0.0238 66 O1 2px -0.0003 -0.0079 0.0301 -0.0115 -0.0387 0.0193 0.0051 -0.0051 0.0328 0.0173 67 O1 2px -0.0167 0.0009 -0.0804 0.0140 -0.0619 -0.0049 -0.0295 0.0247 0.0618 0.0160 68 O1 2pz 0.0225 0.0075 0.1232 0.0110 0.0216 -0.0062 0.0420 -0.0344 0.0426 0.0145 69 O1 2pz 0.0140 0.0065 0.0760 0.0067 0.0299 -0.0074 0.0440 -0.0314 0.0174 0.0064 70 O1 2pz 0.0477 -0.0247 0.1115 0.0688 -0.1048 0.1025 -0.1081 -0.0668 0.1117 0.2138 71 O1 3d0 -0.0002 0.0001 -0.0009 -0.0008 -0.0003 0.0019 0.0016 0.0002 -0.0026 -0.0028 72 O1 3d1+ 0.0012 -0.0006 0.0025 0.0002 -0.0016 -0.0001 -0.0029 0.0010 0.0009 0.0030 73 O1 3d2+ 0.0008 0.0005 0.0002 0.0026 0.0053 -0.0080 -0.0073 -0.0004 0.0056 0.0072 74 O23 1s -0.0409 -0.0305 -0.0471 -0.1189 0.1800 0.3460 -0.1349 0.2448 0.2013 -0.0932 75 O23 1s 0.0386 0.0359 0.0046 0.1380 -0.2582 -0.4071 0.1434 -0.2791 -0.1987 0.1011 76 O23 2px 0.0140 0.0066 0.0269 0.0190 0.0331 -0.0102 -0.0138 0.0275 0.0089 0.0077 77 O23 2px 0.0079 0.0068 -0.0071 0.0136 0.0082 -0.0151 -0.0155 0.0131 0.0135 -0.0025 78 O23 2px -0.0398 0.0017 -0.2123 0.0015 -0.1362 0.0166 -0.0773 0.0397 0.1344 -0.0211 79 O23 2py 0.0275 0.0109 0.0528 0.0341 -0.0363 -0.0118 0.0353 0.0240 0.0258 0.0110 80 O23 2py 0.0222 0.0127 0.0221 0.0188 -0.0461 -0.0288 0.0258 0.0017 0.0243 -0.0131 81 O23 2py 0.0040 -0.0013 0.0249 -0.0179 0.0366 0.0122 0.0204 -0.0040 -0.0256 -0.0242 82 O23 2pz -0.0398 0.0230 -0.0883 0.0214 -0.0243 -0.0127 -0.0525 -0.0133 -0.0331 -0.0335 83 O23 2pz -0.0267 0.0178 -0.0465 0.0162 -0.0352 -0.0140 -0.0559 -0.0078 -0.0037 -0.0317 84 O23 2pz -0.0034 -0.0481 -0.2514 0.1387 0.0515 0.2329 -0.0406 -0.1533 -0.1793 0.4265 85 O23 3d2- 0.0008 0.0009 -0.0010 0.0045 -0.0050 -0.0118 0.0040 -0.0079 -0.0076 0.0029 86 O23 3d1- -0.0005 0.0009 0.0035 -0.0002 -0.0020 -0.0001 -0.0031 0.0008 0.0027 -0.0048 87 O23 3d0 0.0005 0.0001 0.0006 -0.0014 0.0007 0.0036 -0.0009 0.0025 0.0034 -0.0008 88 O23 3d1+ -0.0006 0.0005 0.0006 0.0002 0.0003 0.0000 0.0001 -0.0001 0.0003 -0.0022 89 O23 3d2+ -0.0004 -0.0006 0.0007 -0.0025 0.0048 0.0067 -0.0029 0.0047 0.0039 -0.0016 90 N12 1s 0.0007 0.0169 -0.0033 -0.0379 0.0406 -0.0488 0.0209 -0.0309 -0.0342 -0.0798 91 N12 2px -0.0013 -0.0364 0.0065 0.0889 -0.0981 0.1162 -0.0511 0.0719 0.0849 0.1925 92 N12 2px 0.0059 -0.0361 0.0284 0.0905 -0.1876 0.1155 -0.1010 0.0733 0.1786 0.1899 93 N12 2py -0.0027 -0.0632 0.0093 0.1547 -0.1765 0.2019 -0.0920 0.1262 0.1518 0.3336 94 N12 2py -0.0030 -0.0602 -0.0202 0.1472 -0.1739 0.1950 -0.0984 0.1030 0.1480 0.3264 95 N12 2pz -0.0019 -0.0512 0.0078 0.1244 -0.1443 0.1626 -0.0747 0.1031 0.1248 0.2692 96 N12 2pz -0.0006 -0.0650 0.0286 0.1596 -0.1524 0.2005 -0.0769 0.1276 0.1280 0.3380 97 N3 1s 0.0012 0.0079 0.0018 -0.0145 -0.0498 -0.0226 -0.0284 -0.0003 0.0611 -0.0398 98 N3 2px 0.0027 0.0198 0.0038 -0.0396 -0.1323 -0.0619 -0.0749 -0.0002 0.1644 -0.1098 99 N3 2px -0.0003 0.0123 0.0055 -0.0240 -0.1510 -0.0447 -0.0798 0.0243 0.1838 -0.0874 100 N3 2pz -0.0049 -0.0372 -0.0071 0.0731 0.2659 0.1158 0.1506 -0.0026 -0.3296 0.2086 101 N3 2pz -0.0108 -0.0478 -0.0254 0.0943 0.3288 0.1445 0.1884 0.0031 -0.4089 0.2579 102 N45 1s 0.0269 -0.0019 0.0640 0.0006 0.0044 0.0074 -0.0251 -0.0562 -0.0004 0.0326 103 N45 2px -0.0623 0.0049 -0.1594 -0.0021 -0.0112 -0.0196 0.0584 0.1356 0.0003 -0.0839 104 N45 2px -0.0856 0.0088 -0.2770 -0.0076 0.0023 -0.0218 0.0811 0.1214 -0.0383 -0.0976 105 N45 2py -0.1096 0.0087 -0.2853 -0.0037 -0.0205 -0.0337 0.1034 0.2342 0.0008 -0.1457 106 N45 2py -0.0949 0.0119 -0.2425 -0.0118 -0.0298 -0.0421 0.0757 0.1907 0.0188 -0.1443 107 N45 2pz 0.0896 -0.0072 0.2353 0.0029 0.0171 0.0264 -0.0834 -0.1882 -0.0002 0.1178 108 N45 2pz 0.1027 -0.0063 0.2748 0.0000 0.0116 0.0384 -0.1018 -0.2305 0.0098 0.1328 109 N6 1s -0.0089 0.0012 -0.0761 -0.0001 -0.0037 0.0057 -0.0070 -0.0227 -0.0096 0.0079 110 N6 2px -0.0489 0.0058 -0.3791 0.0001 -0.0203 0.0292 -0.0353 -0.1066 -0.0478 0.0393 111 N6 2px -0.0613 0.0046 -0.4282 0.0055 -0.0311 0.0358 -0.0286 -0.0848 -0.0460 0.0395 112 N6 2pz -0.0354 0.0041 -0.2707 0.0000 -0.0151 0.0200 -0.0236 -0.0732 -0.0334 0.0264 113 N6 2pz -0.0394 0.0051 -0.3004 -0.0016 -0.0027 0.0256 -0.0204 -0.0898 -0.0530 0.0302 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9808 1.9748 1.9725 1.9722 1.9704 1.9680 1.0236 1.0151 1 FE1 1s -0.0240 0.0061 0.0055 -0.0012 -0.0502 0.0042 -0.0009 -0.0246 0.0017 -0.0005 2 FE1 1s -0.0451 0.0055 0.0101 -0.0020 -0.1027 0.0077 -0.0020 -0.0476 0.0038 -0.0012 3 FE1 1s -0.0408 0.0341 0.0016 -0.0038 -0.0749 0.0100 -0.0006 -0.0568 0.0039 -0.0004 4 FE1 1s -0.0502 -0.0339 0.0587 0.0099 0.0936 -0.0411 0.0008 0.1740 -0.0143 -0.0077 5 FE1 1s 0.1611 0.0838 -0.0111 -0.0809 -0.1804 0.1117 0.0210 -0.3744 0.0122 0.0497 6 FE1 1s -0.0053 -0.0432 0.0009 0.0004 0.0003 0.0066 0.0012 0.0176 -0.0036 0.0062 7 FE1 2px -0.0662 0.0001 -0.0002 0.0007 -0.0003 0.0079 0.0145 0.0011 -0.0006 0.0002 8 FE1 2px -0.4400 0.0006 -0.0009 0.0049 -0.0019 0.0546 0.0996 0.0078 -0.0042 0.0017 9 FE1 2px -0.2426 0.0009 -0.0011 0.0021 -0.0013 0.0180 0.0470 0.0021 0.0029 -0.0044 10 FE1 2px 0.0178 -0.0008 -0.0077 0.0317 0.0047 -0.0301 -0.0655 -0.0036 0.0245 0.0155 11 FE1 2px 0.0801 -0.0014 -0.0051 0.0290 -0.0008 0.0116 -0.0041 0.0036 -0.0210 0.0142 12 FE1 2pz -0.0176 0.0133 0.0002 0.0001 0.0161 -0.0007 0.0004 0.0033 0.0004 -0.0002 13 FE1 2pz -0.1179 0.0894 0.0012 0.0007 0.1108 -0.0045 0.0026 0.0229 0.0029 -0.0013 14 FE1 2pz -0.0767 0.0525 0.0017 0.0007 0.0593 -0.0034 0.0008 0.0225 0.0002 0.0002 15 FE1 2pz 0.1016 0.0448 -0.0192 -0.0052 -0.0445 0.0279 0.0013 -0.1551 0.0037 0.0015 16 FE1 2pz 0.0189 -0.0097 -0.0003 0.0140 0.0229 -0.0229 -0.0062 0.0254 0.0033 -0.0173 17 FE1 3d0 0.0111 -0.0305 0.8060 0.0053 -0.0333 -0.0083 0.0108 0.1807 0.0297 -0.0068 18 FE1 3d0 0.0028 -0.0219 0.3181 0.0021 -0.0126 -0.0035 0.0051 0.0785 0.0062 0.0007 19 FE1 3d0 -0.0895 -0.1289 0.0478 0.0192 0.0156 -0.0387 -0.0084 0.1443 0.0042 -0.0164 20 FE1 3d1+ 0.0071 0.0022 -0.0612 0.0138 0.0023 0.0277 0.0514 -0.0124 0.6080 -0.1284 21 FE1 3d1+ 0.0156 0.0002 -0.0258 0.0052 0.0009 0.0251 0.0274 -0.0033 0.1947 -0.0389 22 FE1 3d1+ 0.0814 0.0127 0.0054 0.0013 -0.0025 0.0145 0.0381 -0.0060 -0.0646 0.0233 23 FE1 3d2+ -0.0049 -0.0008 0.0070 0.0235 0.0011 0.0043 -0.0483 -0.0020 0.1167 0.6133 24 FE1 3d2+ -0.0109 -0.0008 0.0043 0.0186 0.0003 0.0057 -0.0290 -0.0006 0.0413 0.1864 25 FE1 3d2+ -0.0272 0.0096 0.0002 0.0168 0.0007 -0.0455 -0.0182 -0.0130 0.0051 -0.0416 26 FE1 4f0 0.0001 0.0007 -0.0010 0.0001 0.0005 -0.0001 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0027 0.0000 0.0000 -0.0012 0.0000 -0.0001 -0.0013 0.0000 -0.0001 -0.0003 28 FE1 4f2+ -0.0005 -0.0001 0.0000 -0.0008 -0.0001 -0.0009 0.0020 0.0000 -0.0002 0.0004 29 FE1 4f3+ -0.0001 0.0004 -0.0002 0.0001 0.0008 -0.0001 0.0000 0.0013 0.0000 0.0001 30 FE2 1s 0.0117 0.0688 -0.0209 -0.0013 -0.0334 -0.0010 -0.0024 0.0576 -0.0006 -0.0009 31 FE2 1s 0.0249 0.1325 -0.0447 -0.0015 -0.0711 -0.0030 -0.0053 0.1217 -0.0011 -0.0018 32 FE2 1s 0.0133 0.1270 -0.0240 0.0014 -0.0452 -0.0036 -0.0044 0.0957 -0.0026 -0.0012 33 FE2 1s 0.0162 -0.0238 0.0571 -0.0303 0.0697 0.0386 0.0182 -0.3504 0.0139 0.0081 34 FE2 1s -0.1499 -0.0860 -0.0198 0.0899 0.1342 -0.1134 -0.0285 0.4314 -0.0089 -0.0510 35 FE2 1s 0.0132 0.0084 -0.0022 -0.0014 0.0025 -0.0076 0.0000 -0.0224 0.0011 -0.0051 36 FE2 2px -0.0486 0.0015 0.0010 0.0279 0.0000 -0.0104 -0.0018 -0.0020 0.0006 0.0010 37 FE2 2px -0.3241 0.0100 0.0065 0.1922 0.0003 -0.0719 -0.0124 -0.0137 0.0044 0.0074 38 FE2 2px -0.1650 0.0054 0.0033 0.0834 0.0000 -0.0357 -0.0031 -0.0044 -0.0033 -0.0069 39 FE2 2px 0.0342 0.0019 0.0006 -0.1375 -0.0029 0.0632 0.0459 0.0062 -0.0253 0.0041 40 FE2 2px 0.0114 -0.0092 -0.0028 -0.0738 0.0015 0.0668 -0.0155 0.0032 0.0227 0.0388 41 FE2 2pz -0.0083 -0.0602 -0.0139 0.0008 -0.0130 -0.0010 -0.0010 0.0128 0.0001 0.0000 42 FE2 2pz -0.0553 -0.4050 -0.0945 0.0056 -0.0903 -0.0074 -0.0067 0.0889 0.0005 -0.0002 43 FE2 2pz -0.0334 -0.2286 -0.0407 0.0027 -0.0350 -0.0042 -0.0027 0.0463 -0.0013 0.0008 44 FE2 2pz 0.0670 0.2609 0.0274 -0.0066 0.0333 0.0313 0.0070 -0.1948 0.0071 -0.0032 45 FE2 2pz 0.0042 0.1311 -0.0032 0.0056 0.0203 -0.0239 -0.0012 0.0253 -0.0020 -0.0098 46 FE2 3d0 -0.0018 -0.0034 0.0266 0.0033 0.0409 -0.0070 -0.0006 0.0593 0.1920 -0.0897 47 FE2 3d0 0.0030 -0.0045 0.0102 0.0018 0.0239 -0.0038 0.0007 0.0198 0.0519 -0.0244 48 FE2 3d0 0.0815 0.0859 0.0080 -0.0004 -0.0122 0.0550 -0.0023 -0.0379 0.0057 0.0193 49 FE2 3d1+ -0.0064 0.0026 -0.0001 -0.0793 -0.0006 0.0083 -0.0032 0.0116 0.5266 0.3554 50 FE2 3d1+ -0.0051 0.0013 0.0012 -0.0330 -0.0010 -0.0104 0.0020 0.0054 0.1195 0.0685 51 FE2 3d1+ 0.0133 0.0184 0.0062 0.0204 -0.0040 -0.0478 0.0258 -0.0146 -0.0579 -0.0443 52 FE2 3d2+ -0.0044 0.0024 -0.0016 -0.0233 -0.0001 0.0859 0.0102 0.0139 -0.3163 0.5305 53 FE2 3d2+ -0.0022 0.0034 0.0002 0.0001 0.0005 0.0477 0.0063 0.0078 -0.0828 0.1141 54 FE2 3d2+ -0.0488 -0.0213 0.0002 -0.0221 0.0025 0.0152 0.0032 0.0200 0.0118 -0.0495 55 FE2 4f0 -0.0003 -0.0011 0.0007 0.0004 0.0002 -0.0004 0.0000 0.0025 -0.0002 0.0000 56 FE2 4f1+ 0.0005 -0.0007 -0.0001 -0.0012 0.0000 0.0000 -0.0017 0.0001 -0.0005 -0.0004 57 FE2 4f2+ 0.0006 -0.0003 0.0000 -0.0011 0.0001 0.0029 -0.0007 0.0003 0.0004 -0.0010 58 FE2 4f3+ 0.0000 0.0008 0.0002 -0.0002 0.0000 0.0002 0.0001 -0.0022 0.0000 0.0000 59 H1 1s 0.0496 0.0200 0.0000 0.1104 -0.1297 -0.0395 0.1468 0.0279 -0.0006 0.0212 60 H1 1s 0.0503 -0.0269 -0.0020 0.0232 -0.0544 0.0042 0.0583 0.0217 -0.0066 0.0425 61 H23 1s -0.0671 0.0424 0.0048 -0.0992 -0.2465 0.0371 -0.1594 0.0766 0.0085 -0.0252 62 H23 1s -0.0335 -0.0482 0.0023 -0.0188 -0.1052 -0.0041 -0.0653 0.0358 0.0092 -0.0431 63 O1 1s -0.1481 -0.0890 0.0109 -0.0014 -0.0006 -0.0252 0.0458 0.0041 -0.0068 0.0498 64 O1 1s 0.2041 0.1038 -0.0356 -0.0073 0.0122 0.0797 -0.0971 -0.0064 0.0179 -0.0740 65 O1 2px 0.0376 0.0030 -0.0137 0.2273 -0.2712 -0.0834 0.3115 0.0591 0.0014 0.0589 66 O1 2px 0.0042 0.0154 0.0064 0.1999 -0.2157 -0.0807 0.2618 0.0519 -0.0038 0.0614 67 O1 2px -0.0431 0.0270 0.0259 0.0640 -0.0168 -0.0385 0.0512 -0.0033 -0.0045 -0.0046 68 O1 2pz 0.0347 0.0180 -0.0433 0.2629 0.0984 -0.2630 -0.2869 0.2492 0.0233 0.0334 69 O1 2pz 0.0353 0.0143 -0.0328 0.2164 0.0817 -0.2227 -0.2329 0.1959 0.0226 0.0217 70 O1 2pz -0.1331 -0.1398 0.0004 0.0062 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0.0471 0.0200 -0.0267 94 N12 2py -0.2436 0.0641 0.0236 0.0070 0.0387 -0.0459 -0.0226 0.0664 0.0372 -0.0462 95 N12 2pz -0.1990 0.0782 0.0237 -0.0029 0.0233 -0.0229 -0.0118 0.0394 0.0212 -0.0179 96 N12 2pz -0.2295 0.1129 -0.0043 -0.0051 0.0471 -0.0287 -0.0163 0.0549 0.0386 -0.0313 97 N3 1s -0.0150 -0.0130 -0.0012 -0.0023 -0.0037 -0.0071 -0.0038 -0.0070 0.0055 -0.0051 98 N3 2px -0.0400 -0.0350 0.0066 -0.0061 -0.0109 -0.0196 -0.0096 -0.0167 0.0105 -0.0144 99 N3 2px -0.0633 -0.0074 -0.0052 -0.0078 -0.0130 -0.0194 -0.0094 -0.0321 0.0322 -0.0333 100 N3 2pz 0.0867 0.0654 0.0052 0.0116 0.0200 0.0371 0.0196 0.0377 -0.0357 0.0362 101 N3 2pz 0.1040 0.0912 -0.0047 0.0156 0.0318 0.0492 0.0274 0.0468 -0.0647 0.0610 102 N45 1s -0.0017 -0.0843 -0.0031 -0.0159 0.0034 0.0144 -0.0016 0.0154 0.0048 0.0104 103 N45 2px 0.0038 0.2088 0.0092 0.0382 -0.0066 -0.0295 0.0066 -0.0388 -0.0177 -0.0287 104 N45 2px 0.0061 0.1897 0.0144 0.0948 -0.0076 -0.0795 0.0020 -0.0491 -0.0335 -0.0503 105 N45 2py 0.0054 0.3610 0.0162 0.0766 -0.0116 -0.0666 0.0043 -0.0695 -0.0214 -0.0543 106 N45 2py 0.0060 0.2855 0.0168 0.0579 -0.0084 -0.0324 0.0090 -0.0579 -0.0203 -0.0603 107 N45 2pz -0.0037 -0.2901 -0.0130 -0.0658 0.0085 0.0509 -0.0030 0.0487 0.0193 0.0446 108 N45 2pz -0.0059 -0.3560 -0.0177 -0.0477 0.0161 0.0806 -0.0201 0.1415 0.0342 0.0651 109 N6 1s -0.0120 -0.0395 0.0005 0.0196 0.0012 -0.0178 0.0007 0.0076 -0.0061 -0.0100 110 N6 2px -0.0645 -0.1949 0.0016 0.1026 0.0047 -0.0907 0.0022 0.0392 -0.0320 -0.0590 111 N6 2px -0.0781 -0.1633 0.0010 0.1203 0.0042 -0.1065 0.0044 0.0422 -0.0446 -0.0869 112 N6 2pz -0.0457 -0.1345 0.0014 0.0766 0.0029 -0.0625 -0.0001 0.0232 -0.0252 -0.0416 113 N6 2pz -0.0414 -0.1573 0.0009 0.0822 0.0041 -0.0727 0.0062 0.0567 -0.0358 -0.0560 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0022 0.9892 0.9807 0.0251 0.0218 0.0211 0.0191 0.0180 0.0171 0.0128 1 FE1 1s -0.0020 0.0000 -0.0008 0.0194 -0.1123 0.0161 0.0014 0.0018 -0.0434 0.0524 2 FE1 1s -0.0032 -0.0005 -0.0027 0.0512 -0.2989 0.0434 0.0028 0.0036 -0.1065 0.1643 3 FE1 1s -0.0107 0.0017 0.0022 0.0234 -0.0917 0.0113 0.0049 0.0056 -0.0732 -0.0379 4 FE1 1s 0.0367 -0.0033 -0.0143 -0.1652 0.6582 -0.1271 -0.0228 -0.0136 0.4052 -0.2092 5 FE1 1s 0.0265 -0.0128 0.0377 1.0243 -0.9465 0.2185 0.0037 -0.0681 -0.4474 -0.2673 6 FE1 1s 0.0069 0.0027 0.0042 0.0117 -0.0314 0.0119 -0.0022 -0.0092 -0.0061 -0.0080 7 FE1 2px 0.0002 0.0008 0.0013 -0.0004 0.0010 0.0085 -0.0075 -0.0172 -0.0020 -0.0012 8 FE1 2px 0.0017 0.0056 0.0095 -0.0035 0.0079 0.0689 -0.0623 -0.1416 -0.0173 -0.0107 9 FE1 2px 0.0009 -0.0015 -0.0020 0.0025 -0.0017 -0.0230 0.0041 0.0332 0.0071 0.0059 10 FE1 2px -0.0042 -0.0361 -0.0083 -0.0097 -0.0001 -0.0211 0.1830 0.3775 0.0387 0.0214 11 FE1 2px -0.0034 0.0295 0.0184 -0.0128 0.0075 0.0576 -0.0105 -0.0075 -0.0067 -0.0054 12 FE1 2pz -0.0003 -0.0001 -0.0002 0.0046 0.0133 -0.0012 0.0002 -0.0003 0.0057 -0.0078 13 FE1 2pz -0.0020 -0.0010 -0.0016 0.0362 0.1095 -0.0104 0.0015 -0.0029 0.0474 -0.0668 14 FE1 2pz 0.0016 -0.0007 -0.0006 -0.0164 0.0014 -0.0015 -0.0013 0.0001 -0.0025 0.0346 15 FE1 2pz -0.0441 0.0079 0.0200 0.0912 -0.2042 0.0554 0.0132 0.0106 -0.1761 0.0101 16 FE1 2pz -0.0194 -0.0022 -0.0091 -0.1817 0.1674 -0.0375 0.0032 0.0188 0.0908 0.0962 17 FE1 3d0 0.0640 -0.0228 -0.0600 -0.1585 -0.0437 -0.0221 0.0262 0.0405 -0.4082 -0.4127 18 FE1 3d0 0.0339 -0.0074 -0.0213 0.1252 0.0401 0.0203 -0.0362 -0.0521 0.5501 0.6565 19 FE1 3d0 0.0139 -0.0102 -0.0248 -0.1819 0.1165 -0.0443 -0.0051 0.0158 0.2064 0.1595 20 FE1 3d1+ -0.0006 -0.1295 -0.6101 0.0075 -0.0002 -0.0630 -0.0431 0.0204 0.0284 0.0324 21 FE1 3d1+ 0.0006 -0.0345 -0.1914 -0.0102 -0.0020 0.0270 0.0633 -0.0064 -0.0377 -0.0537 22 FE1 3d1+ 0.0016 0.0832 0.0391 0.0260 -0.0043 -0.0074 -0.1042 -0.1864 -0.0177 -0.0095 23 FE1 3d2+ -0.0003 0.6147 -0.1171 0.0031 -0.0081 -0.0795 -0.0199 -0.0342 -0.0051 -0.0058 24 FE1 3d2+ -0.0001 0.1793 -0.0376 -0.0032 0.0063 0.0598 -0.0049 0.0119 0.0065 0.0123 25 FE1 3d2+ -0.0015 0.0070 -0.0365 0.0182 -0.0027 -0.0315 0.0340 0.0539 -0.0070 -0.0294 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0070 -0.0070 0.0003 -0.0005 -0.0002 -0.0024 0.0060 27 FE1 4f1+ 0.0000 0.0000 0.0000 0.0005 -0.0001 -0.0024 -0.0020 -0.0059 -0.0005 -0.0003 28 FE1 4f2+ 0.0000 0.0003 0.0002 0.0002 -0.0005 -0.0049 -0.0006 0.0011 0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0001 -0.0001 -0.0019 0.0003 -0.0002 -0.0001 -0.0001 0.0008 -0.0018 30 FE2 1s 0.0024 0.0009 -0.0006 -0.1403 -0.0186 -0.0076 -0.0025 0.0006 -0.0060 0.0744 31 FE2 1s 0.0048 0.0019 -0.0011 -0.3788 -0.0485 -0.0219 -0.0066 0.0025 -0.0213 0.2085 32 FE2 1s 0.0077 0.0010 -0.0029 -0.1210 -0.0176 -0.0025 -0.0031 -0.0032 0.0212 0.0619 33 FE2 1s -0.0548 0.0007 0.0231 1.3055 0.0712 0.0852 0.0284 0.0072 -0.1214 -0.8601 34 FE2 1s -0.0244 0.0092 -0.0424 -1.3252 0.8602 -0.2122 -0.0036 0.0686 0.4260 0.5455 35 FE2 1s -0.0055 -0.0005 -0.0029 -0.0002 0.0226 -0.0156 0.0009 0.0094 -0.0050 -0.0100 36 FE2 2px 0.0001 -0.0017 0.0012 -0.0009 0.0020 0.0169 0.0056 0.0209 0.0016 -0.0003 37 FE2 2px 0.0006 -0.0121 0.0086 -0.0068 0.0160 0.1360 0.0453 0.1715 0.0131 -0.0024 38 FE2 2px -0.0005 0.0045 -0.0031 0.0007 -0.0039 -0.0390 -0.0181 -0.0457 -0.0033 0.0016 39 FE2 2px 0.0033 0.0441 -0.0006 0.0310 -0.0458 -0.3259 -0.1071 -0.5195 -0.0412 0.0066 40 FE2 2px -0.0026 -0.0490 0.0180 -0.0038 0.0049 0.0441 0.0209 0.0068 0.0042 0.0049 41 FE2 2pz -0.0004 0.0001 0.0002 -0.0095 -0.0118 0.0004 0.0005 0.0014 -0.0150 -0.0133 42 FE2 2pz -0.0032 0.0004 0.0013 -0.0772 -0.0950 0.0031 0.0040 0.0117 -0.1217 -0.1093 43 FE2 2pz 0.0058 -0.0004 -0.0013 -0.0145 0.0236 -0.0029 -0.0035 -0.0062 0.0636 0.0857 44 FE2 2pz -0.0513 0.0077 0.0171 0.3735 0.1801 0.0356 0.0103 -0.0134 0.0884 -0.0448 45 FE2 2pz -0.0094 0.0034 -0.0064 -0.1755 0.1670 -0.0606 -0.0016 0.0244 0.0439 0.0368 46 FE2 3d0 -0.8489 0.0882 0.1881 0.0331 -0.1015 0.0073 0.0061 0.0072 -0.1294 -0.0403 47 FE2 3d0 -0.2138 0.0238 0.0496 -0.0150 0.0714 -0.0062 -0.0035 -0.0031 0.0880 -0.0143 48 FE2 3d0 -0.0055 -0.0107 0.0255 0.0944 0.0498 0.0978 0.0050 -0.0326 0.0760 0.0041 49 FE2 3d1+ 0.1644 -0.3505 0.5224 -0.0069 0.0092 0.0735 0.0199 -0.0051 -0.0031 -0.0008 50 FE2 3d1+ 0.0362 -0.0618 0.1143 0.0063 -0.0091 -0.0614 -0.0275 0.0004 0.0016 0.0004 51 FE2 3d1+ -0.0059 0.0901 -0.0229 0.0406 -0.0330 -0.1757 -0.0488 -0.1652 -0.0198 -0.0115 52 FE2 3d2+ -0.2549 -0.5289 -0.3107 0.0067 -0.0110 -0.0760 0.0160 0.1061 0.0123 0.0021 53 FE2 3d2+ -0.0563 -0.1068 -0.0746 -0.0057 0.0105 0.0742 -0.0156 -0.1023 -0.0121 -0.0027 54 FE2 3d2+ 0.0095 0.0167 -0.0247 -0.0265 0.0121 -0.0007 -0.0170 -0.1731 -0.0063 0.0115 55 FE2 4f0 0.0009 0.0000 -0.0004 -0.0002 0.0048 -0.0007 -0.0005 -0.0008 0.0070 0.0075 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 0.0001 -0.0008 0.0014 0.0050 0.0010 0.0011 57 FE2 4f2+ 0.0003 0.0008 0.0002 -0.0004 0.0006 0.0050 0.0003 -0.0020 -0.0004 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0013 -0.0026 0.0003 0.0000 -0.0001 -0.0008 -0.0022 59 H1 1s -0.0070 -0.0060 0.0252 -0.0057 -0.0619 0.0387 -0.3259 0.0979 0.2113 -0.1210 60 H1 1s -0.0026 -0.0084 0.0352 -0.0993 -0.1380 0.0916 -0.3942 0.1251 0.1488 -0.0684 61 H23 1s -0.0189 0.0092 -0.0205 -0.0227 -0.1421 -0.0038 0.2880 -0.1433 0.4555 -0.2435 62 H23 1s -0.0013 0.0084 -0.0335 -0.1794 -0.3317 -0.0427 0.3595 -0.1586 0.3298 -0.1364 63 O1 1s -0.0037 -0.0069 0.0365 0.1262 0.1128 -0.1126 -0.2138 0.0495 0.2187 -0.3125 64 O1 1s 0.0105 -0.0009 -0.0489 -0.0589 0.0050 0.0689 0.1612 0.0049 -0.0926 -0.0680 65 O1 2px -0.0140 -0.0178 0.0551 0.2240 0.3629 -0.2546 0.6226 -0.2041 -0.1744 0.1611 66 O1 2px -0.0164 -0.0123 0.0594 0.0230 -0.0241 0.0551 -0.1251 0.0250 0.0745 -0.0560 67 O1 2px -0.0009 0.0049 0.0032 0.0759 0.0324 0.0167 -0.0130 0.0086 0.0620 -0.0192 68 O1 2pz 0.0316 -0.1163 -0.0214 0.3662 -0.2612 -0.0409 -0.2396 -0.6347 -0.1143 0.0375 69 O1 2pz 0.0259 -0.1030 -0.0241 -0.0937 0.1161 -0.0034 0.1399 0.3452 0.0635 -0.0398 70 O1 2pz 0.0140 -0.0651 -0.0282 -0.3810 0.2673 -0.0578 0.0964 0.1488 0.1547 0.1033 71 O1 3d0 0.0002 0.0014 -0.0021 -0.0055 -0.0110 0.0037 0.0240 -0.0187 -0.0436 -0.0246 72 O1 3d1+ 0.0004 -0.0033 -0.0010 0.0095 -0.0001 -0.0014 0.0048 0.0060 0.0067 0.0059 73 O1 3d2+ -0.0006 -0.0006 0.0025 0.0146 0.0148 0.0032 -0.0434 0.0090 0.0583 -0.0122 74 O23 1s -0.0082 0.0069 -0.0346 0.2326 0.2570 0.0876 0.1969 -0.0860 0.4555 -0.6658 75 O23 1s 0.0166 0.0005 0.0444 -0.0870 -0.0080 -0.0759 -0.1380 0.0205 -0.1947 -0.1264 76 O23 2px -0.0160 -0.0034 -0.0770 -0.2867 -0.2945 0.8956 0.4436 -0.3603 0.1850 -0.1440 77 O23 2px -0.0092 0.0055 -0.0693 0.0080 -0.0332 -0.5579 -0.1808 0.1880 -0.0595 0.0526 78 O23 2px 0.0104 0.0268 -0.0619 -0.0177 -0.0815 -0.3086 -0.0811 0.0628 -0.0597 0.0128 79 O23 2py 0.0504 -0.0244 0.0969 -0.3441 -0.7832 -0.6769 0.3977 -0.0669 0.3931 -0.2396 80 O23 2py 0.0519 -0.0182 0.0964 -0.0452 0.0898 0.3578 -0.0242 -0.0661 -0.1512 0.1002 81 O23 2py 0.0086 -0.0001 0.0383 -0.1157 -0.0460 0.1595 0.0299 -0.0157 -0.1040 0.0493 82 O23 2pz 0.0921 0.1037 -0.0119 0.7263 -0.5007 0.2084 0.2549 0.6276 -0.0497 0.1138 83 O23 2pz 0.0765 0.0933 -0.0057 -0.1977 0.2358 -0.0821 -0.1475 -0.3402 0.0389 -0.0819 84 O23 2pz 0.0157 0.0708 -0.0309 -0.7159 0.5357 -0.1600 -0.1071 -0.0895 0.2452 0.1403 85 O23 3d2- -0.0012 0.0006 -0.0007 0.0255 0.0231 -0.0105 0.0375 -0.0220 0.1048 -0.0227 86 O23 3d1- -0.0008 -0.0020 -0.0010 -0.0157 -0.0032 -0.0126 0.0015 0.0000 -0.0112 -0.0137 87 O23 3d0 0.0009 -0.0015 0.0020 -0.0081 -0.0234 -0.0027 -0.0178 0.0285 -0.0840 -0.0466 88 O23 3d1+ -0.0005 -0.0026 0.0006 -0.0121 0.0021 0.0114 0.0087 0.0149 -0.0044 -0.0049 89 O23 3d2+ 0.0012 -0.0010 0.0028 -0.0131 -0.0152 -0.0192 -0.0077 0.0054 -0.0587 0.0179 90 N12 1s -0.0023 0.0065 0.0063 0.0132 -0.0322 0.0156 -0.0010 -0.0128 -0.0175 0.0222 91 N12 2px 0.0050 -0.0162 -0.0235 -0.0313 0.0747 -0.0293 0.0141 0.0431 0.0318 -0.0584 92 N12 2px 0.0046 -0.0563 -0.0376 -0.0533 0.0705 -0.0220 0.0053 0.0206 0.0467 0.0101 93 N12 2py 0.0088 -0.0359 -0.0290 -0.0534 0.1289 -0.0604 0.0061 0.0442 0.0557 -0.0977 94 N12 2py 0.0074 -0.0401 -0.0577 -0.0687 0.1126 -0.0468 0.0404 0.0532 0.0737 0.0038 95 N12 2pz 0.0085 -0.0254 -0.0284 -0.0301 0.0984 -0.0363 0.0044 0.0310 0.0875 -0.0244 96 N12 2pz 0.0120 -0.0499 -0.0414 -0.0627 0.1296 -0.0496 0.0392 0.0646 0.0236 -0.0603 97 N3 1s -0.0018 -0.0071 -0.0061 0.0075 -0.0181 -0.0089 0.0022 0.0149 -0.0041 0.0177 98 N3 2px -0.0040 -0.0192 -0.0129 0.0200 -0.0420 -0.0210 0.0031 0.0339 0.0079 0.0603 99 N3 2px -0.0032 -0.0388 -0.0353 0.0388 -0.0503 -0.0097 0.0289 0.0364 -0.0277 -0.0103 100 N3 2pz 0.0094 0.0451 0.0393 -0.0336 0.0895 0.0391 -0.0188 -0.0744 0.0284 -0.0725 101 N3 2pz 0.0110 0.0816 0.0640 -0.0402 0.0921 0.0380 -0.0541 -0.0943 -0.0043 -0.0420 102 N45 1s 0.0037 -0.0120 0.0049 -0.0520 0.0139 0.0130 0.0053 0.0127 0.0174 0.0631 103 N45 2px -0.0085 0.0337 -0.0166 0.1163 -0.0235 -0.0251 -0.0160 -0.0542 -0.0336 -0.1250 104 N45 2px -0.0083 0.0684 -0.0189 0.1044 -0.0248 -0.0309 0.0029 0.0411 -0.0090 -0.0445 105 N45 2py -0.0117 0.0590 -0.0231 0.2028 -0.0424 -0.0485 -0.0142 -0.0401 -0.0533 -0.2177 106 N45 2py -0.0109 0.0591 -0.0272 0.1454 -0.0209 0.0031 -0.0117 -0.1015 -0.0227 -0.0685 107 N45 2pz 0.0175 -0.0482 0.0196 -0.1496 0.0264 0.0278 0.0115 0.0406 0.0365 0.1762 108 N45 2pz 0.0102 -0.0771 0.0339 -0.2812 0.1110 0.1145 0.0199 0.0402 0.1030 0.1361 109 N6 1s 0.0015 0.0118 -0.0065 -0.0241 0.0036 -0.0200 -0.0081 -0.0162 0.0067 0.0314 110 N6 2px 0.0061 0.0657 -0.0341 -0.1085 0.0103 -0.0857 -0.0318 -0.0717 0.0230 0.1242 111 N6 2px 0.0085 0.0922 -0.0501 -0.0945 0.0110 -0.0658 -0.0147 -0.0607 0.0081 0.0454 112 N6 2pz 0.0070 0.0451 -0.0262 -0.0694 0.0051 -0.0481 -0.0187 -0.0476 0.0121 0.0880 113 N6 2pz 0.0042 0.0674 -0.0286 -0.1102 0.0302 -0.0742 -0.0207 -0.0620 0.0382 0.0612 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0060 0.0056 0.0055 0.0049 0.0042 1 FE1 1s 0.0329 0.0673 -0.0879 0.0014 -0.0011 -0.0066 -0.1409 -0.0238 0.0016 0.0702 2 FE1 1s 0.1042 0.2122 -0.2716 0.0037 -0.0023 -0.0233 -0.4815 -0.0831 0.0104 0.2785 3 FE1 1s -0.0149 -0.0242 0.0114 0.0019 -0.0044 0.0104 0.1358 0.0303 -0.0215 -0.2134 4 FE1 1s -0.3206 -0.7436 0.7554 0.0309 0.0108 0.0383 1.4798 0.2387 0.0722 -0.2354 5 FE1 1s -0.0011 0.0550 -1.5107 -0.1006 0.4472 -0.0886 1.8990 0.0236 0.1979 1.3200 6 FE1 1s -0.0342 -0.0650 -0.0787 -0.0017 0.0230 -0.0098 0.2070 0.0179 0.0189 0.1052 7 FE1 2px 0.0307 -0.0139 0.0000 -0.0076 0.0359 0.0266 -0.0031 -0.0055 0.0474 -0.0073 8 FE1 2px 0.2715 -0.1230 0.0004 -0.0692 0.3354 0.2486 -0.0295 -0.0551 0.4581 -0.0740 9 FE1 2px -0.1589 0.0694 0.0036 0.0556 -0.2585 -0.2054 0.0263 0.0414 -0.4316 0.0745 10 FE1 2px -0.3107 0.1364 -0.0258 -0.0202 -0.6651 -0.3294 0.0412 -0.0051 -0.5851 0.1247 11 FE1 2px -0.0454 0.0156 -0.0149 -0.0883 0.0441 -0.1839 0.0131 -0.0947 -0.1436 -0.0385 12 FE1 2pz 0.0166 0.0354 -0.0449 0.0009 0.0042 -0.0037 0.0364 0.0021 0.0038 0.0362 13 FE1 2pz 0.1462 0.3124 -0.4019 0.0084 0.0394 -0.0357 0.3445 0.0196 0.0376 0.3736 14 FE1 2pz -0.1007 -0.2188 0.2990 -0.0081 -0.0314 0.0288 -0.3045 -0.0197 -0.0262 -0.3228 15 FE1 2pz -0.1017 -0.1416 0.4746 -0.0031 -0.1410 0.0605 -1.2026 -0.1057 -0.1658 -0.7663 16 FE1 2pz 0.0785 0.1649 0.3485 0.0042 -0.0927 0.0179 -0.5532 -0.0242 -0.0593 -0.3752 17 FE1 3d0 0.0573 0.1673 0.0147 -0.0233 0.0050 -0.0173 -0.0395 -0.0051 -0.0311 -0.2289 18 FE1 3d0 -0.1183 -0.3322 0.0070 0.0357 -0.0003 0.0245 0.1309 0.0149 0.0967 0.6868 19 FE1 3d0 0.0235 -0.0031 -0.0537 0.0683 -0.1075 0.0314 0.2487 0.1014 -0.0067 0.1361 20 FE1 3d1+ -0.1081 0.0095 -0.0070 -0.3403 0.2688 -0.3155 -0.0193 0.0067 0.1388 -0.0338 21 FE1 3d1+ 0.1567 -0.0047 0.0148 0.6016 -0.5511 0.6570 0.0224 0.1027 -0.2417 0.0792 22 FE1 3d1+ 0.0400 -0.0579 0.0523 0.0564 0.3347 0.0108 0.0106 -0.0857 0.1149 -0.0596 23 FE1 3d2+ 0.1601 -0.0671 -0.0178 -0.1874 -0.2946 -0.0495 -0.0272 0.3504 0.0888 -0.0098 24 FE1 3d2+ -0.2133 0.0836 0.0239 0.2575 0.5582 0.0088 0.0559 -0.7180 -0.1744 0.0067 25 FE1 3d2+ -0.0553 0.0144 0.0274 0.1225 0.0376 -0.0217 0.0300 -0.0949 -0.0600 -0.0388 26 FE1 4f0 -0.0111 -0.0261 0.0319 -0.0022 -0.0014 -0.0007 -0.0131 -0.0008 0.0126 0.0888 27 FE1 4f1+ 0.0005 0.0035 -0.0051 -0.0135 0.0073 0.0214 0.0015 0.0065 -0.0186 0.0091 28 FE1 4f2+ 0.0046 -0.0033 0.0012 0.0022 -0.0030 0.0020 0.0017 -0.0123 0.0010 -0.0030 29 FE1 4f3+ -0.0018 -0.0037 0.0006 0.0005 -0.0004 -0.0005 -0.0063 -0.0013 0.0017 0.0180 30 FE2 1s 0.0346 0.0694 0.0488 -0.0061 0.0091 0.0025 0.1305 0.0132 0.0019 0.0255 31 FE2 1s 0.1156 0.2343 0.1490 -0.0208 0.0308 0.0087 0.4526 0.0451 0.0042 0.0821 32 FE2 1s -0.0347 -0.0781 0.0098 0.0064 -0.0081 -0.0039 -0.1424 -0.0116 0.0090 0.0044 33 FE2 1s -0.3481 -0.6804 -0.5292 0.0440 -0.0699 -0.0143 -1.3954 -0.1667 -0.0515 -0.4484 34 FE2 1s 0.2966 0.5838 1.4749 0.0595 -0.4126 0.0813 -1.8862 -0.0620 -0.1978 -0.9955 35 FE2 1s -0.0001 -0.0134 0.0852 0.0069 -0.0210 0.0083 -0.2039 -0.0154 -0.0176 -0.1206 36 FE2 2px 0.0279 -0.0146 -0.0005 -0.0261 -0.0157 -0.0129 0.0064 -0.0387 -0.0266 0.0030 37 FE2 2px 0.2421 -0.1268 -0.0046 -0.2350 -0.1440 -0.1180 0.0591 -0.3605 -0.2485 0.0283 38 FE2 2px -0.1489 0.0789 0.0026 0.1783 0.1090 0.0977 -0.0517 0.3132 0.2447 -0.0297 39 FE2 2px -0.3664 0.2029 0.0377 0.4158 0.4337 0.2275 -0.0842 0.4758 0.3696 -0.0330 40 FE2 2px -0.1022 0.0429 -0.0196 -0.0560 0.0191 0.2066 -0.0181 0.0927 0.1507 -0.0143 41 FE2 2pz -0.0170 -0.0380 -0.0298 0.0033 0.0027 -0.0012 0.0325 0.0045 0.0046 0.0245 42 FE2 2pz -0.1468 -0.3287 -0.2603 0.0295 0.0244 -0.0106 0.2986 0.0416 0.0435 0.2404 43 FE2 2pz 0.0908 0.2022 0.1825 -0.0222 -0.0180 0.0091 -0.2553 -0.0370 -0.0344 -0.2067 44 FE2 2pz 0.2338 0.5927 0.4605 -0.0516 -0.0989 0.0129 -1.2035 -0.1349 -0.1480 -0.6592 45 FE2 2pz 0.0150 0.0033 0.3760 0.0197 -0.1000 0.0288 -0.5563 -0.0347 -0.0567 -0.3206 46 FE2 3d0 0.0092 0.0403 0.2735 -0.0267 -0.0027 -0.0183 -0.0194 -0.0109 0.0515 0.3318 47 FE2 3d0 -0.0010 -0.0289 -0.4290 0.0481 0.0017 0.0313 -0.0073 0.0183 -0.1172 -0.7977 48 FE2 3d0 -0.0110 0.0978 -0.1563 -0.0787 -0.0082 0.0064 -0.4435 -0.0879 -0.0553 -0.1638 49 FE2 3d1+ 0.0999 -0.0357 0.0326 0.2941 0.0174 -0.3462 -0.0148 0.0968 0.1289 -0.0138 50 FE2 3d1+ -0.1780 0.0649 -0.0604 -0.5931 -0.0695 0.7550 0.0376 -0.2572 -0.1869 0.0195 51 FE2 3d1+ -0.0269 0.0007 0.0309 0.0851 0.2900 0.0388 -0.0018 0.0934 -0.0074 -0.0403 52 FE2 3d2+ 0.1311 -0.0578 0.0055 0.0725 0.2382 0.0118 -0.0360 0.2146 -0.2707 0.0220 53 FE2 3d2+ -0.2081 0.0879 -0.0147 -0.1863 -0.4377 0.0669 0.0770 -0.4662 0.5869 -0.0556 54 FE2 3d2+ -0.1031 0.0663 -0.0164 0.1187 -0.1305 -0.0558 -0.0253 0.0379 0.0775 0.0290 55 FE2 4f0 -0.0015 -0.0038 -0.0056 0.0016 0.0003 0.0003 0.0175 0.0020 0.0063 0.0410 56 FE2 4f1+ -0.0053 0.0040 0.0007 -0.0119 0.0056 -0.0033 -0.0040 0.0162 0.0129 -0.0018 57 FE2 4f2+ -0.0081 0.0033 -0.0009 -0.0005 -0.0027 0.0062 -0.0008 0.0110 0.0035 0.0006 58 FE2 4f3+ -0.0001 0.0013 0.0059 -0.0004 0.0005 0.0005 0.0005 0.0010 -0.0009 -0.0138 59 H1 1s -0.0653 0.1008 -0.0292 -0.0497 0.0094 0.0356 -0.0312 0.1013 -0.0344 -0.0762 60 H1 1s -0.0581 0.0725 0.0043 -0.0242 0.0272 0.0117 -0.0202 0.0638 0.0043 0.0367 61 H23 1s 0.1328 0.0690 -0.0459 0.0584 -0.0223 -0.0390 -0.0259 -0.1071 0.0065 -0.1938 62 H23 1s 0.1082 0.0549 0.0228 0.0154 -0.0237 -0.0090 0.0000 -0.0670 -0.0035 0.1015 63 O1 1s -0.5171 0.4321 0.0988 -0.0479 -0.0271 0.0059 0.0152 -0.0210 0.0314 0.2381 64 O1 1s -0.1074 0.1106 0.0878 0.0341 -0.0586 0.0101 -0.0021 0.0279 0.0476 0.2354 65 O1 2px -0.1750 0.1204 -0.0283 -0.1502 0.0628 0.0175 0.0063 -0.0095 -0.0089 -0.0115 66 O1 2px 0.0939 -0.1427 -0.0002 0.0007 -0.0012 -0.0229 0.0384 -0.2123 0.0554 0.0174 67 O1 2px 0.1668 -0.1543 0.0018 0.0335 -0.0375 -0.0173 -0.0029 -0.0824 0.0106 -0.0403 68 O1 2pz 0.0919 0.0318 0.1209 -0.0793 -0.1405 0.0129 0.1840 -0.0728 -0.2379 -0.1484 69 O1 2pz -0.1044 -0.0209 -0.1525 0.0810 0.0561 0.2379 -0.3833 0.1362 0.4485 0.2320 70 O1 2pz -0.0803 0.0473 0.1080 0.1483 -0.0625 0.3643 -0.4644 0.2968 0.4990 0.0063 71 O1 3d0 -0.0670 -0.0039 0.0569 0.1103 -0.0429 -0.0388 0.0140 -0.1234 0.0745 0.0714 72 O1 3d1+ -0.0222 0.0113 0.0090 0.0159 -0.0265 0.2441 -0.3145 0.0670 0.2943 -0.0110 73 O1 3d2+ -0.0469 0.0504 -0.0390 -0.0777 0.0301 0.0370 -0.0226 0.0460 -0.0224 -0.1539 74 O23 1s 0.6934 0.0429 0.2621 -0.0147 0.0270 -0.0530 0.0166 0.0127 0.0304 0.4281 75 O23 1s 0.1394 0.0268 0.1807 -0.0777 0.0359 -0.0423 -0.0057 -0.0215 0.0026 0.4284 76 O23 2px -0.3982 0.1331 0.0053 -0.1215 0.0533 0.0027 -0.0367 0.2765 -0.1252 0.0415 77 O23 2px 0.4401 -0.1235 0.0184 0.1536 -0.0315 -0.0038 0.0499 -0.6270 0.2537 -0.0959 78 O23 2px 0.4068 -0.0972 0.0638 0.2292 -0.0739 -0.0395 0.0739 -0.3439 0.1362 0.0939 79 O23 2py -0.0510 -0.0819 0.0186 -0.1048 0.0398 0.0135 -0.0038 -0.1714 0.0721 0.0210 80 O23 2py -0.0226 0.1750 -0.0059 -0.0929 0.0188 -0.0281 -0.0233 0.1094 -0.1070 -0.0730 81 O23 2py 0.0761 0.1017 0.0326 -0.0994 0.0681 -0.0068 0.0260 0.0711 -0.0451 0.1129 82 O23 2pz -0.0100 0.1659 0.2672 0.0417 0.1583 0.0111 0.2967 0.1410 0.1787 -0.3645 83 O23 2pz 0.0179 -0.1880 -0.3184 -0.0199 -0.1205 -0.2688 -0.6679 -0.2708 -0.3775 0.5846 84 O23 2pz 0.0917 -0.1566 0.2675 0.0112 -0.2374 -0.3407 -0.7273 -0.3069 -0.5087 0.0016 85 O23 3d2- 0.0217 0.0409 -0.0617 -0.0016 -0.0135 -0.0234 -0.0398 0.1388 -0.1335 -0.2862 86 O23 3d1- -0.0090 0.0197 -0.0173 0.0746 0.1517 0.3354 0.4979 0.1535 0.1528 -0.0492 87 O23 3d0 0.0179 -0.0869 0.0991 -0.1334 0.0508 0.0239 -0.0229 0.1260 -0.0398 0.1923 88 O23 3d1+ -0.0140 0.0102 -0.0183 -0.0991 -0.2204 -0.0989 0.3012 0.0939 0.3580 -0.0931 89 O23 3d2+ -0.1186 0.0226 0.0224 -0.1865 0.0707 0.0202 -0.0271 0.3306 -0.1874 0.1909 90 N12 1s 0.0601 0.0762 -0.1026 -0.0060 0.0307 0.0207 -0.0156 0.0074 0.0198 0.0401 91 N12 2px -0.1189 -0.1218 0.1940 0.0549 -0.0857 -0.0004 0.0422 -0.0186 -0.0622 -0.0782 92 N12 2px 0.0916 -0.0667 0.0301 0.0074 -0.2045 0.1284 -0.0510 0.1283 -0.0500 0.0010 93 N12 2py -0.1676 -0.2333 0.3323 0.0123 -0.1528 -0.0569 0.0637 0.0294 -0.0644 -0.1416 94 N12 2py -0.0300 -0.0411 0.0819 0.1478 -0.2019 0.1685 -0.0680 0.1582 -0.0470 -0.0497 95 N12 2pz -0.1618 -0.2237 0.2896 0.0405 -0.1157 -0.0218 0.0601 -0.0001 -0.0675 -0.0722 96 N12 2pz -0.0167 -0.0681 0.0732 0.0408 -0.2112 0.1206 -0.1090 0.1248 -0.0396 0.0636 97 N3 1s -0.0020 0.0410 -0.0435 0.0096 -0.0289 -0.0348 0.0011 -0.0186 -0.0052 -0.0046 98 N3 2px -0.0142 0.0551 -0.0745 0.0082 -0.0635 -0.0803 -0.0044 -0.0304 0.0006 -0.0010 99 N3 2px 0.0386 0.0181 -0.0448 0.0602 -0.1237 0.1194 0.0075 0.1179 -0.0315 0.1445 100 N3 2pz 0.0011 -0.1631 0.1836 -0.0691 0.2020 0.1015 0.0113 0.0296 0.0509 0.0016 101 N3 2pz -0.0588 -0.0427 0.0473 -0.0653 0.2730 -0.2055 -0.0357 -0.2457 0.0836 -0.1596 102 N45 1s 0.0620 0.0917 0.0647 -0.0454 -0.0180 0.0021 0.0002 -0.0293 -0.0249 -0.0292 103 N45 2px -0.1172 -0.1536 -0.1122 0.1168 0.0303 -0.0546 -0.0113 0.0606 0.0649 0.0524 104 N45 2px 0.0905 -0.0999 -0.0508 0.0297 0.1349 -0.0618 -0.0061 0.0485 -0.0521 -0.0267 105 N45 2py -0.1750 -0.2808 -0.1988 0.1729 0.0923 -0.0296 -0.0229 0.1316 0.0471 0.0951 106 N45 2py -0.0648 -0.0626 -0.1257 0.1269 -0.0048 -0.1473 -0.0236 0.0646 -0.0516 -0.0198 107 N45 2pz 0.1577 0.2429 0.2046 -0.1501 -0.0584 0.0454 0.0214 -0.1026 -0.0578 -0.0271 108 N45 2pz -0.0227 0.0827 -0.0487 -0.1328 -0.1372 0.0970 -0.1549 -0.1109 0.0388 0.0161 109 N6 1s 0.0083 0.0593 0.0342 0.0364 0.0190 0.0015 -0.0076 0.0269 0.0175 -0.0204 110 N6 2px 0.0362 0.2019 0.1231 0.1766 0.0992 -0.0345 -0.0256 0.1389 0.0446 -0.0749 111 N6 2px 0.0725 0.0333 0.0905 0.1425 0.0455 -0.1664 -0.0167 0.1020 -0.0773 0.0563 112 N6 2pz 0.0270 0.1554 0.1114 0.1234 0.0603 -0.0362 -0.0149 0.0989 0.0524 -0.0300 113 N6 2pz 0.0374 0.0242 0.0121 0.0874 0.1011 -0.0997 -0.0832 0.0771 -0.0593 0.0128 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0008 0.0013 -0.1062 0.0122 -0.0713 0.0043 0.0112 -0.0029 0.0235 0.1352 2 FE1 1s 0.0007 0.0017 -0.4030 0.0431 -0.2502 0.0160 0.0453 -0.0111 0.0985 0.5397 3 FE1 1s 0.0089 0.0121 0.2276 -0.0104 0.0500 -0.0067 -0.0436 0.0056 -0.0944 -0.3601 4 FE1 1s -0.0522 -0.1244 1.2753 -0.2508 1.2298 -0.1089 0.2615 0.0383 0.5799 -0.3371 5 FE1 1s -0.2498 -0.3143 -0.2283 0.6243 -1.3602 0.4937 -1.7347 0.0121 0.0625 1.2728 6 FE1 1s -0.0256 -0.0382 0.0360 0.0149 0.0434 0.0209 -0.0769 0.0090 -0.0272 0.0999 7 FE1 2px -0.0292 0.0123 0.0006 -0.0148 -0.0037 -0.0002 -0.0009 0.0308 -0.0022 -0.0025 8 FE1 2px -0.2923 0.1203 0.0055 -0.1480 -0.0362 -0.0095 -0.0092 0.3357 -0.0225 -0.0292 9 FE1 2px 0.3219 -0.1392 -0.0056 0.1742 0.0474 0.0012 0.0110 -0.4102 0.0291 0.0334 10 FE1 2px 0.0557 0.5911 0.1118 0.1828 0.0562 -0.1595 0.0146 0.4156 -0.0111 0.0123 11 FE1 2px -0.1211 -0.1865 -0.0550 -0.0585 -0.0554 0.0024 -0.0152 0.0149 -0.0083 -0.0054 12 FE1 2pz -0.0033 -0.0105 0.0268 0.0049 -0.0397 0.0003 0.0126 -0.0013 0.0059 -0.0372 13 FE1 2pz -0.0340 -0.1068 0.2642 0.0522 -0.4189 0.0039 0.1271 -0.0143 0.0581 -0.3949 14 FE1 2pz 0.0291 0.1081 -0.3054 -0.0582 0.4939 -0.0009 -0.1784 0.0176 -0.0944 0.4970 15 FE1 2pz 0.0384 0.0195 -0.0387 -0.1021 0.4968 -0.0534 0.4543 0.0191 0.2720 -0.5128 16 FE1 2pz 0.0718 0.0989 0.0325 -0.0908 -0.0625 -0.1089 0.4868 -0.0258 -0.0634 -0.3385 17 FE1 3d0 0.0086 0.0019 -0.0121 -0.0003 -0.0108 0.0004 -0.0220 -0.0060 -0.0438 -0.0115 18 FE1 3d0 -0.0312 -0.0170 0.0942 0.0047 0.0427 0.0017 0.0236 0.0145 0.0677 0.0291 19 FE1 3d0 0.1258 0.1962 -0.0375 -0.0232 -0.1838 -0.0649 -0.1229 0.0111 -0.3916 0.1455 20 FE1 3d1+ -0.0174 0.0638 0.0066 0.0428 0.0078 -0.0175 0.0028 -0.0981 0.0029 0.0068 21 FE1 3d1+ 0.1249 -0.0446 0.0123 -0.1618 0.0088 0.0940 0.0034 0.2095 -0.0032 -0.0260 22 FE1 3d1+ 0.0653 -0.2755 -0.0174 -0.0412 0.0581 -0.0830 -0.0183 -0.4001 0.0475 -0.0308 23 FE1 3d2+ -0.0601 0.0044 -0.0062 0.0403 0.0088 0.0209 0.0081 -0.1809 0.0065 0.0094 24 FE1 3d2+ 0.0751 -0.0651 -0.0038 -0.0533 -0.0379 -0.0770 -0.0232 0.4336 -0.0202 -0.0166 25 FE1 3d2+ -0.1035 -0.0847 -0.0014 -0.0107 0.1060 -0.0125 0.0011 -0.3406 0.0474 -0.0151 26 FE1 4f0 -0.0162 -0.0172 0.0308 -0.0112 0.1056 0.0003 -0.0863 0.0169 -0.2926 0.7418 27 FE1 4f1+ 0.0569 -0.0179 0.0008 -0.0416 -0.0244 0.0432 0.0030 0.0452 0.0124 -0.0700 28 FE1 4f2+ -0.0293 0.0070 -0.0012 0.0162 -0.0032 -0.0340 -0.0043 0.0607 -0.0031 0.0004 29 FE1 4f3+ -0.0045 -0.0095 0.0261 -0.0032 0.0085 -0.0014 0.0142 0.0045 0.0061 0.0972 30 FE2 1s 0.0013 0.0107 -0.0873 -0.0080 0.0180 -0.0101 0.1096 -0.0007 -0.0319 -0.0271 31 FE2 1s 0.0065 0.0429 -0.3444 -0.0285 0.0688 -0.0371 0.4179 -0.0035 -0.1058 -0.1219 32 FE2 1s -0.0093 -0.0328 0.2387 0.0073 -0.0339 0.0142 -0.2206 0.0049 -0.0260 0.1426 33 FE2 1s -0.0420 -0.1606 1.0337 0.1242 -0.1942 0.1362 -0.9109 -0.0113 1.4473 -0.1873 34 FE2 1s 0.2878 0.4314 -0.8384 -0.5724 0.9428 -0.5042 2.0731 -0.0313 -0.8238 -1.2347 35 FE2 1s 0.0229 0.0340 -0.0308 -0.0230 0.0090 -0.0186 0.0231 -0.0077 0.0573 -0.0920 36 FE2 2px -0.0171 0.0213 0.0033 0.0107 0.0028 0.0139 0.0003 -0.0108 -0.0006 -0.0031 37 FE2 2px -0.1659 0.2077 0.0329 0.1146 0.0289 0.1367 0.0024 -0.1177 -0.0065 -0.0332 38 FE2 2px 0.1922 -0.2253 -0.0360 -0.1307 -0.0339 -0.1747 -0.0033 0.1362 0.0085 0.0419 39 FE2 2px -0.2953 -0.0569 -0.0293 -0.3294 -0.0849 -0.3705 -0.0880 -0.3407 0.0090 -0.0330 40 FE2 2px -0.0308 0.0274 0.0007 0.3045 0.0325 0.1793 0.0448 0.1020 -0.0176 -0.0096 41 FE2 2pz -0.0009 -0.0004 -0.0061 0.0008 0.0116 0.0040 -0.0468 0.0004 0.0114 -0.0123 42 FE2 2pz -0.0101 -0.0063 -0.0476 0.0092 0.1146 0.0423 -0.4931 0.0046 0.1207 -0.1349 43 FE2 2pz 0.0055 -0.0029 0.0958 -0.0090 -0.1361 -0.0473 0.5628 -0.0044 -0.1549 0.1774 44 FE2 2pz 0.0305 0.0318 -0.2796 -0.0695 0.1098 -0.0679 0.5898 -0.0200 -0.0626 -0.7129 45 FE2 2pz 0.0716 0.1089 -0.2237 -0.1178 0.3199 -0.0804 0.1735 -0.0017 0.0892 -0.2813 46 FE2 3d0 -0.0355 -0.0582 0.1750 0.0019 0.0415 0.0088 -0.1273 0.0051 -0.2114 -0.0976 47 FE2 3d0 0.0849 0.1320 -0.3866 -0.0094 -0.1075 -0.0243 0.2997 -0.0156 0.5274 0.1811 48 FE2 3d0 -0.0698 -0.0900 -0.1048 0.1111 0.0496 0.0871 0.0736 0.0147 -0.2278 -0.3028 49 FE2 3d1+ 0.0706 0.0310 0.0026 -0.0452 -0.0077 0.0120 -0.0021 -0.0398 -0.0050 -0.0153 50 FE2 3d1+ -0.2102 -0.0736 -0.0098 0.3026 0.0375 -0.0164 0.0167 0.1018 0.0044 0.0366 51 FE2 3d1+ -0.2759 -0.0286 -0.0120 -0.1852 -0.0077 0.0075 -0.0490 -0.2950 0.0303 -0.0457 52 FE2 3d2+ -0.0757 -0.0410 -0.0046 -0.0382 -0.0022 -0.0230 0.0033 0.0832 0.0080 0.0238 53 FE2 3d2+ 0.1284 0.0854 0.0086 0.2091 0.0190 0.0658 -0.0016 -0.1923 -0.0201 -0.0571 54 FE2 3d2+ -0.0169 0.0509 -0.0049 0.0065 -0.0216 -0.0590 0.0394 0.1885 -0.0383 0.0290 55 FE2 4f0 -0.0019 -0.0029 0.0166 -0.0008 0.0091 0.0003 -0.0311 0.0012 -0.0429 -0.0081 56 FE2 4f1+ 0.0415 -0.0101 0.0007 -0.0207 -0.0016 0.0284 0.0068 0.0073 -0.0047 -0.0043 57 FE2 4f2+ 0.0308 -0.0187 -0.0020 -0.0388 -0.0018 0.0188 0.0020 0.0246 0.0072 0.0132 58 FE2 4f3+ -0.0002 -0.0023 0.0197 -0.0008 -0.0133 -0.0030 0.0375 0.0002 0.0517 0.0196 59 H1 1s 0.2057 -0.1000 0.0878 -0.0425 0.0150 0.0196 -0.0931 0.0283 -0.1102 -0.0252 60 H1 1s 0.1092 -0.0800 -0.1196 -0.0126 0.0388 0.0494 0.0252 0.0303 -0.0106 0.0449 61 H23 1s -0.2091 0.0694 0.1775 0.0362 0.0207 -0.0089 -0.1741 -0.0301 -0.2085 -0.0256 62 H23 1s -0.1102 0.1004 -0.2152 0.0143 0.0530 -0.0411 0.0087 -0.0182 -0.0274 0.1514 63 O1 1s -0.1682 0.3251 -0.1609 -0.3870 0.0698 0.2926 0.1138 -0.0632 0.1902 0.2323 64 O1 1s -0.0079 0.2131 -0.0857 -0.4445 0.0264 0.3864 0.1972 -0.1051 0.2011 0.3287 65 O1 2px 0.1542 -0.0262 0.0002 -0.0984 0.0091 0.0918 -0.0112 0.0135 -0.0480 0.0491 66 O1 2px -0.4434 0.1438 -0.0499 0.3021 -0.0124 -0.2222 0.0376 -0.0337 0.1774 -0.1247 67 O1 2px 0.0050 0.0988 0.3203 -0.0663 -0.1104 -0.0816 0.0500 -0.0738 0.0710 -0.0323 68 O1 2pz 0.0171 -0.0121 -0.0428 -0.0343 -0.0041 -0.0111 0.0523 0.0449 0.0332 -0.0418 69 O1 2pz -0.0540 -0.0177 0.0585 0.0822 -0.0218 0.0388 -0.1238 -0.1768 -0.0407 0.0631 70 O1 2pz 0.0923 0.1206 -0.0273 -0.1137 0.0809 -0.1251 0.2989 0.1618 -0.1891 -0.0895 71 O1 3d0 -0.1627 0.0241 0.2308 0.2763 -0.0798 -0.5507 0.2636 -0.1143 0.2910 0.1819 72 O1 3d1+ -0.0749 -0.1102 -0.0417 -0.0785 -0.0883 -0.0540 -0.0091 -0.0708 0.0542 -0.1505 73 O1 3d2+ 0.4349 -0.2644 0.3155 0.1273 -0.0470 -0.2742 -0.0404 0.0250 -0.1604 0.0339 74 O23 1s 0.1194 -0.3377 -0.4548 0.3519 0.1938 -0.2969 0.1630 0.0985 0.3394 0.4276 75 O23 1s -0.0359 -0.2355 -0.2882 0.4156 0.0970 -0.4104 0.2903 0.1520 0.3332 0.5901 76 O23 2px -0.0258 -0.0212 0.0073 -0.1054 0.0024 0.1252 0.0159 -0.0256 0.0583 -0.0395 77 O23 2px 0.0281 0.0062 0.0346 0.2368 0.0022 -0.2432 -0.0482 0.0456 -0.1981 0.1190 78 O23 2px 0.1836 0.1224 -0.2529 -0.2310 0.1181 -0.0171 -0.0791 -0.2149 -0.0288 0.1043 79 O23 2py 0.1873 -0.0233 0.0208 -0.0476 -0.0123 0.0343 0.0302 0.0259 0.0787 -0.1120 80 O23 2py -0.5309 0.1322 0.0549 0.1959 -0.0052 -0.1180 -0.1017 -0.0515 -0.3068 0.3075 81 O23 2py -0.1063 0.0885 -0.4997 0.0150 0.1389 -0.0532 -0.1562 0.0420 -0.0941 0.1006 82 O23 2pz 0.0250 0.0804 -0.0765 0.0263 0.0067 -0.0046 0.1159 -0.0512 0.0585 -0.1064 83 O23 2pz 0.0057 -0.0692 0.1240 -0.0478 -0.0907 -0.0038 -0.2653 0.1877 -0.0744 0.1941 84 O23 2pz 0.1110 0.1378 -0.0169 -0.2935 0.4014 -0.2251 0.5668 -0.1735 -0.2573 -0.2563 85 O23 3d2- -0.6049 0.1771 0.5693 0.0356 -0.1529 -0.0035 -0.0529 0.1470 -0.2930 0.0137 86 O23 3d1- -0.0769 -0.0775 0.0082 0.0194 0.0872 0.0038 -0.0025 -0.6170 -0.0979 0.2639 87 O23 3d0 0.1020 -0.1542 0.4770 -0.2646 -0.2320 0.4898 0.5865 0.1256 0.5080 0.2794 88 O23 3d1+ -0.0074 -0.0598 -0.0331 -0.2223 -0.0481 -0.1371 -0.0183 0.9611 -0.0143 0.1807 89 O23 3d2+ -0.1639 -0.0310 -0.3439 0.3004 0.0933 -0.5176 -0.0515 0.3194 0.1256 -0.1432 90 N12 1s 0.0342 0.0921 0.0662 -0.0240 0.1904 -0.0149 0.0247 0.0084 0.0257 -0.0107 91 N12 2px -0.0563 -0.1514 -0.1031 0.0267 -0.2749 0.0308 -0.0360 0.0203 -0.0367 -0.0062 92 N12 2px 0.1673 0.3242 0.2380 -0.0966 0.5732 -0.0192 0.1276 0.1931 0.0742 -0.1116 93 N12 2py -0.1046 -0.2498 -0.1764 0.0566 -0.4663 0.0562 -0.0580 -0.0489 -0.0588 -0.0046 94 N12 2py 0.2016 0.4279 0.3994 -0.1444 1.0547 -0.1772 0.2034 -0.0626 0.1718 -0.1960 95 N12 2pz -0.0835 -0.2209 -0.1388 0.0421 -0.4026 0.0454 -0.0441 -0.0113 -0.0395 -0.0069 96 N12 2pz 0.1168 0.3442 0.3037 -0.1289 0.9907 -0.0625 0.2377 0.1655 0.2794 -0.1835 97 N3 1s -0.0600 -0.1366 -0.0051 -0.0197 0.0699 0.0043 0.0056 -0.0010 0.0097 -0.0034 98 N3 2px -0.1283 -0.2543 -0.0065 -0.0325 0.1177 0.0159 0.0134 -0.0089 0.0213 -0.0044 99 N3 2px 0.1713 0.3988 -0.0229 0.0901 -0.2616 -0.0260 -0.0587 -0.0346 -0.0235 0.0761 100 N3 2pz 0.2189 0.4822 0.0211 0.0712 -0.2248 -0.0362 -0.0195 0.0037 -0.0253 -0.0101 101 N3 2pz -0.3978 -0.8651 -0.0153 -0.1472 0.5802 0.0433 0.1073 -0.1342 0.1738 -0.1119 102 N45 1s -0.0064 0.0038 0.0254 -0.1142 -0.0329 -0.0546 -0.1487 -0.0302 0.1309 0.0229 103 N45 2px 0.0115 -0.0061 -0.0314 0.1674 0.0475 0.0951 0.1926 0.0354 -0.1865 -0.0444 104 N45 2px -0.0275 -0.0461 0.1364 -0.3776 -0.1025 -0.1104 -0.5048 -0.1744 0.3825 0.0760 105 N45 2py 0.0021 -0.0199 -0.0587 0.2678 0.0802 0.1464 0.3428 0.0850 -0.3224 -0.0649 106 N45 2py 0.0019 -0.0115 0.2296 -0.4574 -0.1663 -0.2929 -0.7927 -0.0671 0.6091 0.1695 107 N45 2pz -0.0184 0.0045 0.0717 -0.2105 -0.0584 -0.1126 -0.3155 -0.0567 0.2291 0.0334 108 N45 2pz 0.0230 -0.0113 -0.1593 0.5183 0.1715 0.2327 0.8287 0.2112 -0.7681 -0.2677 109 N6 1s 0.0085 -0.0040 0.0144 0.1313 0.0136 0.0770 -0.0501 0.0298 0.0589 0.0112 110 N6 2px 0.0164 -0.0150 0.0368 0.3665 0.0384 0.2366 -0.1256 0.0913 0.1698 0.0392 111 N6 2px 0.0243 0.0416 -0.1450 -0.7868 -0.0778 -0.5184 0.3486 -0.1629 -0.3432 -0.0888 112 N6 2pz 0.0193 -0.0112 0.0404 0.2591 0.0281 0.1683 -0.1168 0.0597 0.1076 0.0151 113 N6 2pz -0.0554 -0.0165 -0.0869 -0.5604 -0.0356 -0.3169 0.2792 -0.2036 -0.3334 -0.1471 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0259 -0.0203 -0.1956 -0.0378 -0.0149 -0.0885 -0.3711 0.0133 0.0195 -0.0542 2 FE1 1s -0.1059 -0.0838 -0.8345 -0.1604 -0.0630 -0.3660 -1.6119 0.0579 0.0851 -0.2350 3 FE1 1s 0.0811 0.0641 0.7385 0.1388 0.0527 0.2602 1.4726 -0.0526 -0.0776 0.2080 4 FE1 1s -0.0184 0.0321 -0.1443 -0.0211 0.0063 0.4964 -0.3039 -0.0212 -0.0261 0.1441 5 FE1 1s -0.0500 0.0880 -1.3134 -0.1265 -0.0372 -0.0798 1.3177 -0.2518 -0.1186 0.9079 6 FE1 1s -0.0091 -0.0093 -0.0851 -0.0199 -0.0055 0.0308 0.0842 -0.0209 -0.0169 0.0801 7 FE1 2px -0.0051 -0.0618 0.0131 -0.0405 -0.0162 -0.0029 0.0010 0.0016 -0.0054 -0.0017 8 FE1 2px -0.0532 -0.7016 0.1567 -0.4937 -0.1933 -0.0356 0.0103 0.0268 -0.0623 -0.0171 9 FE1 2px 0.0730 0.8621 -0.2022 0.6389 0.2655 0.0472 -0.0143 -0.0273 0.0917 0.0274 10 FE1 2px 0.0090 -0.1807 0.1748 -0.5994 -0.1638 -0.0275 -0.0231 -0.1935 -0.2984 -0.1459 11 FE1 2px -0.0935 -0.0350 0.0067 -0.0438 0.0280 -0.0046 0.0139 -0.0526 -0.0204 -0.0157 12 FE1 2pz 0.0044 0.0003 0.0350 0.0037 0.0006 0.0445 -0.0326 0.0025 0.0004 -0.0044 13 FE1 2pz 0.0490 0.0054 0.4318 0.0467 0.0070 0.5387 -0.3872 0.0322 0.0067 -0.0572 14 FE1 2pz -0.0581 -0.0016 -0.5614 -0.0601 -0.0085 -0.7087 0.5639 -0.0471 -0.0109 0.0890 15 FE1 2pz 0.0121 -0.0576 0.6740 0.0993 0.0094 0.4119 -1.3838 0.1626 0.1066 -0.5300 16 FE1 2pz 0.0249 0.0076 0.2670 0.0341 0.0086 -0.1208 -0.2450 0.0690 0.0422 -0.2583 17 FE1 3d0 0.0030 -0.0032 0.0367 0.0035 0.0013 0.0379 -0.0289 0.0052 -0.0002 -0.0150 18 FE1 3d0 -0.0010 0.0188 -0.1525 -0.0138 -0.0035 -0.0761 0.1127 -0.0302 -0.0110 0.1009 19 FE1 3d0 0.0081 -0.0666 -0.0545 -0.0898 -0.0158 -0.0149 0.3663 -0.0154 -0.0346 0.0482 20 FE1 3d1+ 0.0619 0.0678 -0.0074 0.0352 0.0146 0.0091 -0.0105 -0.0064 -0.0179 -0.0099 21 FE1 3d1+ -0.1417 -0.2850 0.0294 -0.0944 -0.0782 -0.0199 0.0202 0.0452 0.0782 0.0401 22 FE1 3d1+ 0.0524 -0.1061 -0.0003 0.1209 0.0668 0.0611 -0.0956 0.0963 0.0569 0.0164 23 FE1 3d2+ 0.1167 -0.0993 0.0101 -0.0413 0.0047 -0.0022 -0.0039 -0.0038 0.0017 -0.0032 24 FE1 3d2+ -0.2864 0.3194 -0.0323 0.1089 0.0123 0.0024 0.0184 -0.0070 -0.0255 0.0001 25 FE1 3d2+ 0.1286 -0.0945 0.0144 0.0098 -0.0213 0.0285 -0.0559 -0.0709 -0.0413 -0.0455 26 FE1 4f0 -0.0519 -0.0347 0.4430 0.1403 0.0519 0.2483 0.0144 0.0253 0.0101 -0.0814 27 FE1 4f1+ -0.0329 -0.5538 -0.1918 0.6562 0.3951 0.0355 0.0176 -0.0925 -0.1017 -0.0571 28 FE1 4f2+ -0.0725 0.2389 -0.0083 0.0455 0.0019 0.0143 -0.0253 -0.2638 -0.3190 -0.1985 29 FE1 4f3+ -0.0159 -0.0176 -0.0934 -0.0176 -0.0075 -0.0424 -0.2140 -0.0382 -0.0394 0.1272 30 FE2 1s 0.0015 0.0047 0.1244 0.0420 0.0122 -0.1977 0.1047 0.0102 0.0224 -0.0709 31 FE2 1s 0.0066 0.0189 0.5134 0.1721 0.0499 -0.8244 0.4507 0.0467 0.0985 -0.3148 32 FE2 1s -0.0067 -0.0140 -0.3955 -0.1253 -0.0366 0.6373 -0.4073 -0.0529 -0.0949 0.3161 33 FE2 1s -0.0151 0.0117 -0.1428 -0.0941 -0.0213 0.6341 -0.0304 0.0324 0.0198 -0.0983 34 FE2 1s 0.0685 -0.0822 1.2954 0.1513 0.0410 -0.3747 -1.1362 0.2725 0.1501 -1.0240 35 FE2 1s 0.0078 0.0050 0.1171 0.0245 0.0053 0.0272 -0.1319 0.0203 0.0147 -0.0711 36 FE2 2px -0.0217 -0.0168 -0.0023 0.0326 -0.0588 0.0007 0.0011 0.0319 0.0251 0.0145 37 FE2 2px -0.2384 -0.1819 -0.0268 0.3782 -0.6944 0.0084 0.0133 0.3805 0.2993 0.1728 38 FE2 2px 0.2972 0.2323 0.0331 -0.4673 0.8531 -0.0104 -0.0167 -0.5042 -0.3976 -0.2285 39 FE2 2px -0.3081 0.0147 -0.0544 0.3242 -0.1733 0.0184 0.0021 0.5401 0.4117 0.2392 40 FE2 2px -0.0591 0.0197 -0.0120 0.0657 -0.0049 0.0028 -0.0009 0.0131 0.0058 0.0039 41 FE2 2pz 0.0034 0.0010 0.0187 0.0070 0.0015 -0.0573 -0.0074 0.0041 0.0063 -0.0232 42 FE2 2pz 0.0386 0.0125 0.2197 0.0830 0.0175 -0.6699 -0.0845 0.0476 0.0744 -0.2713 43 FE2 2pz -0.0463 -0.0135 -0.2648 -0.0975 -0.0203 0.8349 0.1270 -0.0704 -0.1001 0.3774 44 FE2 2pz 0.0554 0.0083 0.2462 0.0204 -0.0117 -0.2064 -0.6704 0.1981 0.1443 -0.7033 45 FE2 2pz 0.0174 -0.0246 0.4104 0.0531 0.0134 0.0782 -0.4224 0.0714 0.0411 -0.2615 46 FE2 3d0 0.0314 0.0071 -0.0682 -0.0124 -0.0042 -0.0080 -0.0151 -0.0151 -0.0074 0.0478 47 FE2 3d0 -0.0728 -0.0188 0.2093 0.0335 0.0098 0.0654 -0.0108 0.0481 0.0228 -0.1488 48 FE2 3d0 0.0658 0.0262 -0.0240 -0.0011 0.0011 0.0563 -0.2626 0.0354 0.0385 -0.1541 49 FE2 3d1+ -0.1339 -0.0273 0.0029 0.0330 -0.0635 0.0016 0.0013 0.0140 -0.0145 0.0002 50 FE2 3d1+ 0.3095 0.1300 -0.0095 -0.1146 0.2780 -0.0072 -0.0023 -0.0504 0.0173 -0.0087 51 FE2 3d1+ -0.3000 -0.0047 0.0018 0.0785 0.1183 0.0303 -0.0447 0.1101 0.0207 0.0238 52 FE2 3d2+ 0.2361 0.0053 -0.0169 0.0526 -0.0731 0.0021 0.0010 0.0219 0.0620 0.0207 53 FE2 3d2+ -0.5753 0.0300 0.0421 -0.1521 0.2612 -0.0046 -0.0074 -0.0685 -0.1773 -0.0614 54 FE2 3d2+ 0.3041 -0.0548 -0.0489 0.0875 -0.0708 -0.0243 0.0463 0.0814 0.1862 0.0781 55 FE2 4f0 0.0016 0.0046 -0.3022 -0.0952 -0.0118 0.2308 0.4522 -0.0235 -0.0670 0.1690 56 FE2 4f1+ -0.0487 -0.0686 0.0036 0.0394 -0.2893 0.0364 0.0194 -0.8312 0.4108 -0.1112 57 FE2 4f2+ 0.1387 -0.0431 -0.0046 0.1405 -0.4799 -0.0124 0.0028 -0.0974 -0.7313 -0.1790 58 FE2 4f3+ -0.0022 0.0047 0.2337 0.0729 0.0326 -0.2198 -0.1489 -0.2381 -0.2015 0.8470 59 H1 1s -0.0680 -0.0423 0.0115 -0.0168 -0.0509 -0.0342 -0.0134 0.0304 0.0108 0.0166 60 H1 1s -0.0476 -0.0810 0.0563 0.1250 0.0149 0.0682 -0.0958 -0.1084 -0.0002 -0.0131 61 H23 1s 0.0921 0.0456 -0.0129 0.0297 0.0518 -0.0567 -0.0354 -0.0387 -0.0119 0.0001 62 H23 1s 0.0291 0.0519 0.1732 -0.0677 -0.0005 0.0647 -0.1268 0.0983 -0.0104 0.0600 63 O1 1s 0.1861 -0.3529 0.0387 0.0150 -0.2716 -0.2713 -0.0059 0.0843 0.0961 0.0253 64 O1 1s 0.3115 -0.4556 0.0911 0.0508 -0.3240 -0.2904 -0.0512 0.0636 0.0859 0.0768 65 O1 2px -0.0178 -0.1074 0.0204 0.0154 -0.0926 -0.1121 -0.0313 0.0245 0.0307 0.0032 66 O1 2px 0.0560 0.3695 -0.1009 -0.0919 0.2796 0.2020 0.1344 -0.0321 -0.0829 -0.0642 67 O1 2px 0.1145 0.1254 -0.0796 -0.0687 0.0648 0.0166 0.0958 -0.0020 -0.0576 0.0086 68 O1 2pz 0.0309 0.0556 0.1150 0.0521 -0.0593 -0.0087 -0.0082 -0.0141 -0.0029 -0.0433 69 O1 2pz -0.0905 -0.1559 -0.2054 -0.0878 0.1739 0.0203 0.0119 0.0949 0.0807 0.0831 70 O1 2pz 0.0456 0.0688 0.1138 0.1727 -0.0938 -0.0861 0.0631 0.1310 0.1089 0.0188 71 O1 3d0 0.2881 -0.1215 -0.0428 0.0580 -0.0346 -0.1023 0.0809 -0.0283 0.0516 -0.0618 72 O1 3d1+ -0.0050 0.3022 0.2302 0.4133 -0.2080 -0.0350 0.1316 0.0984 0.1060 -0.0048 73 O1 3d2+ -0.0441 -0.1817 0.0029 -0.0475 -0.1869 -0.2159 -0.0187 0.1184 0.0677 -0.0055 74 O23 1s -0.2800 0.2837 0.0057 0.0172 0.2811 -0.5309 -0.0179 -0.0985 -0.0785 -0.0829 75 O23 1s -0.4329 0.3504 0.1206 0.0115 0.3406 -0.5744 -0.1018 -0.1203 -0.1078 0.0130 76 O23 2px 0.1321 -0.0910 0.0033 -0.0432 -0.1033 0.1063 0.0383 0.0596 0.0414 0.0331 77 O23 2px -0.2579 0.2429 0.0472 0.1087 0.2712 -0.1893 -0.1528 -0.1531 -0.1097 -0.0273 78 O23 2px 0.4665 -0.0099 0.0515 0.0847 0.0042 -0.0261 -0.0910 -0.0044 0.0341 -0.0091 79 O23 2py -0.0847 -0.0583 -0.0122 0.0035 -0.0553 0.2015 0.0449 -0.0006 -0.0032 0.0150 80 O23 2py 0.1909 0.2377 0.1354 -0.0315 0.1939 -0.3769 -0.2059 -0.0043 -0.0423 0.0515 81 O23 2py -0.1649 0.1294 0.1528 -0.0096 0.0934 -0.0365 -0.1669 0.0154 -0.0522 -0.0446 82 O23 2pz -0.0201 -0.0347 0.2414 0.0395 0.0902 -0.0130 -0.0313 0.0399 0.0235 -0.0633 83 O23 2pz 0.0722 0.1006 -0.4136 -0.0942 -0.2395 0.0285 0.0606 -0.1151 -0.1011 0.0212 84 O23 2pz -0.0585 -0.1590 0.4116 -0.1666 0.1108 -0.0795 -0.0811 -0.0918 -0.1292 -0.1932 85 O23 3d2- -0.4270 0.1768 -0.0811 0.1053 0.1699 -0.3352 -0.0647 -0.1052 -0.0792 -0.1301 86 O23 3d1- -0.2442 0.1022 -0.5508 0.0463 -0.2218 0.1094 -0.2335 -0.0025 -0.0407 0.0855 87 O23 3d0 -0.3951 0.1080 -0.0346 -0.0656 0.0343 -0.2220 0.1671 0.0719 -0.0107 -0.1179 88 O23 3d1+ 0.2648 0.3201 -0.3926 0.2998 -0.1622 0.0868 -0.1507 0.1367 0.2106 0.1434 89 O23 3d2+ -0.8322 -0.0725 0.0490 0.0126 -0.0838 0.1933 0.0522 0.0114 -0.1035 0.0438 90 N12 1s -0.0020 0.0290 -0.0118 0.0192 0.0069 0.0007 0.0117 -0.0050 0.0002 0.0025 91 N12 2px -0.0175 -0.0684 0.0296 -0.0518 -0.0232 0.0094 -0.0440 0.0058 -0.0061 -0.0133 92 N12 2px -0.0645 0.0491 0.0536 -0.0068 0.0284 0.0939 -0.1516 0.0012 0.0011 -0.0489 93 N12 2py 0.0293 -0.1054 0.0437 -0.0671 -0.0234 0.0201 -0.0803 0.0130 0.0033 -0.0190 94 N12 2py 0.0515 -0.0431 0.1266 -0.0253 -0.0201 0.1984 -0.3273 0.0238 -0.0068 -0.1027 95 N12 2pz 0.0022 -0.0898 0.0380 -0.0503 -0.0215 0.0348 -0.1044 0.0131 0.0053 -0.0202 96 N12 2pz -0.0133 0.0241 0.0991 0.0137 -0.0030 0.1124 -0.3173 -0.0038 -0.0037 -0.0507 97 N3 1s -0.0032 -0.0244 -0.0015 -0.0128 -0.0038 -0.0050 0.0144 0.0028 -0.0002 0.0036 98 N3 2px 0.0022 -0.0417 0.0043 -0.0351 -0.0122 -0.0019 0.0100 -0.0002 -0.0072 0.0004 99 N3 2px 0.0265 0.0053 -0.0247 -0.0559 -0.0192 -0.0671 0.0892 -0.0276 -0.0326 0.0260 100 N3 2pz 0.0060 0.1385 -0.0048 0.0871 0.0312 0.0388 -0.0858 -0.0021 0.0072 -0.0163 101 N3 2pz -0.0288 -0.0191 0.0238 0.0691 0.0214 0.0602 -0.1393 0.0221 0.0293 -0.0077 102 N45 1s -0.0133 0.0015 0.0053 -0.0088 0.0193 0.0149 -0.0017 -0.0050 -0.0025 -0.0095 103 N45 2px -0.0254 -0.0128 -0.0197 0.0268 -0.0548 -0.0126 0.0123 0.0331 0.0230 0.0268 104 N45 2px -0.1898 0.0350 -0.0167 -0.0016 0.0377 0.1349 0.0355 -0.0288 -0.0451 0.0310 105 N45 2py 0.0731 -0.0109 -0.0364 0.0402 -0.0784 -0.0216 0.0191 0.0301 0.0257 0.0352 106 N45 2py 0.0509 -0.0229 -0.0506 0.0057 -0.0571 0.2037 0.1032 0.0467 0.0641 0.1182 107 N45 2pz -0.0121 0.0149 0.0074 -0.0328 0.0613 0.0013 -0.0235 -0.0193 -0.0146 -0.0300 108 N45 2pz 0.1648 0.0202 -0.0122 -0.0226 0.0043 -0.1666 -0.0998 -0.0217 -0.0226 -0.0981 109 N6 1s 0.0098 -0.0036 0.0026 0.0064 -0.0175 0.0060 -0.0009 0.0068 0.0046 -0.0014 110 N6 2px 0.0383 -0.0220 0.0131 0.0516 -0.0882 0.0124 -0.0101 0.0484 0.0380 0.0091 111 N6 2px -0.0383 0.0032 0.0125 0.0372 -0.0376 -0.1194 -0.0431 0.0751 0.0596 -0.0128 112 N6 2pz 0.0116 -0.0184 0.0014 0.0292 -0.0600 0.0004 -0.0099 0.0247 0.0204 -0.0004 113 N6 2pz -0.1058 0.0026 -0.0041 0.0336 -0.0067 -0.0638 -0.0630 0.0537 0.0452 -0.0230 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2281 0.0263 -0.1799 0.0905 -0.0047 0.0061 -0.0333 -0.0002 0.1317 -0.0552 2 FE1 1s -1.0175 0.1173 -0.7963 0.4091 -0.0312 0.0342 -0.1971 -0.0009 0.7169 -0.3001 3 FE1 1s 1.0239 -0.1170 0.7660 -0.4194 0.0773 -0.0612 0.4004 0.0020 -1.0348 0.4123 4 FE1 1s -0.5962 0.0715 -0.4353 0.4852 -0.1624 0.1463 -1.4556 -0.2045 1.4182 -0.8781 5 FE1 1s 0.0677 -0.0373 1.0707 1.8098 -1.2842 0.4381 -2.3847 0.5017 2.1115 0.1324 6 FE1 1s 0.0000 0.0117 0.0648 0.1645 0.0353 -0.0168 -0.0221 0.0013 -0.0236 -0.0313 7 FE1 2px 0.0027 0.0186 0.0001 0.0001 0.0115 0.0062 -0.0034 0.0061 0.0026 0.0031 8 FE1 2px 0.0315 0.2247 0.0004 0.0021 0.1497 0.0807 -0.0758 0.1031 0.0714 0.0830 9 FE1 2px -0.0461 -0.3146 -0.0021 -0.0021 -0.2952 -0.1459 0.1522 -0.1828 -0.1526 -0.1338 10 FE1 2px 0.0721 0.3721 0.0117 -0.0047 1.4301 0.3538 -0.6682 0.0235 0.9327 0.0470 11 FE1 2px -0.0126 -0.0320 0.0030 -0.0047 -0.1237 0.1437 -0.0704 0.1486 0.0926 0.2245 12 FE1 2pz -0.0028 -0.0009 -0.0166 -0.0033 0.0010 -0.0003 0.0004 -0.0010 -0.0061 0.0011 13 FE1 2pz -0.0443 -0.0108 -0.2081 -0.0429 0.0103 -0.0042 0.0102 -0.0227 -0.1070 0.0076 14 FE1 2pz 0.0508 0.0164 0.3051 0.0779 -0.0333 0.0145 -0.0644 0.0426 0.2660 -0.0353 15 FE1 2pz 0.0073 -0.0364 -0.7561 -0.6852 0.3815 -0.2005 1.5978 -0.0557 -1.8144 0.5869 16 FE1 2pz 0.0183 -0.0116 -0.2414 -0.6404 0.1287 -0.0398 0.3416 -0.1078 -0.3418 0.0424 17 FE1 3d0 0.0018 0.0016 -0.0422 -0.0283 0.0501 -0.0205 0.1106 -0.0036 -0.0950 0.0163 18 FE1 3d0 -0.0125 -0.0041 0.1616 0.1645 -0.1934 0.0852 -0.5233 0.0107 0.4396 -0.1059 19 FE1 3d0 0.0065 0.0555 0.2069 0.0585 0.4321 -0.1400 0.5947 -0.0086 -0.3276 -0.0087 20 FE1 3d1+ 0.0070 0.0207 -0.0042 -0.0014 0.2016 -0.0214 -0.0497 -0.0154 0.0580 0.0050 21 FE1 3d1+ -0.0251 -0.0531 0.0029 0.0054 -0.8066 0.1152 0.2318 0.1960 -0.3032 0.0723 22 FE1 3d1+ -0.0379 -0.0210 -0.0683 0.0215 0.2362 -0.2033 0.1023 -0.0688 -0.2327 0.2457 23 FE1 3d2+ 0.0005 0.0375 -0.0065 0.0046 -0.1543 0.0132 0.0124 -0.0096 0.0047 0.0434 24 FE1 3d2+ 0.0066 -0.0976 0.0258 -0.0168 0.6114 -0.0919 -0.0762 -0.0331 0.0342 -0.2246 25 FE1 3d2+ -0.0497 0.0567 -0.0642 0.0391 -0.7343 0.7668 -0.1799 0.0893 0.4187 0.6843 26 FE1 4f0 -0.0613 -0.0027 -0.0832 -0.1128 -0.0187 0.0072 -0.0274 -0.0034 0.0133 0.0103 27 FE1 4f1+ 0.0148 0.0685 0.0090 -0.0050 0.0874 -0.0089 -0.0188 -0.0702 0.0364 -0.0584 28 FE1 4f2+ 0.1337 0.8107 -0.0157 0.0161 -0.1420 -0.0169 0.0339 0.0372 -0.0630 0.0154 29 FE1 4f3+ 0.8472 -0.1484 -0.3890 -0.0530 -0.0314 0.0111 -0.0436 0.0048 0.0730 -0.0110 30 FE2 1s -0.0124 -0.0074 -0.2045 0.3910 0.0269 -0.0128 0.1474 0.0075 -0.0565 0.0558 31 FE2 1s -0.0509 -0.0325 -0.8926 1.7254 0.1296 -0.0636 0.7640 0.0359 -0.3198 0.3066 32 FE2 1s 0.0327 0.0326 0.8299 -1.6463 -0.1524 0.0776 -0.9403 -0.0253 0.5412 -0.4459 33 FE2 1s 0.1211 -0.0475 -0.3572 0.8342 0.0684 -0.0484 0.9562 -0.1181 -1.3080 0.7965 34 FE2 1s -0.0383 0.0275 -0.8722 -2.3010 1.1235 -0.3969 1.9937 -0.3809 -2.0864 0.0944 35 FE2 1s -0.0010 -0.0104 -0.0816 -0.0873 0.0010 0.0040 0.1151 -0.0078 0.0069 -0.0092 36 FE2 2px 0.0035 0.0212 -0.0011 -0.0002 -0.0094 -0.0109 0.0016 0.0026 -0.0029 0.0000 37 FE2 2px 0.0427 0.2607 -0.0131 -0.0028 -0.1204 -0.1988 0.0174 0.0509 -0.0342 -0.0139 38 FE2 2px -0.0554 -0.3390 0.0173 0.0025 0.2069 0.3756 -0.0402 -0.0496 0.0714 0.0531 39 FE2 2px 0.0425 0.1883 -0.0078 0.0049 -0.4447 -1.7278 0.3157 -0.9595 -0.3236 -0.7429 40 FE2 2px 0.0021 -0.0136 0.0020 -0.0067 -0.0104 -0.0545 0.0681 0.1211 -0.0733 -0.0591 41 FE2 2pz -0.0071 0.0006 -0.0172 -0.0455 0.0018 -0.0008 0.0068 0.0004 -0.0014 0.0015 42 FE2 2pz -0.0855 0.0079 -0.2095 -0.5637 0.0196 -0.0108 0.1235 0.0095 -0.0186 0.0297 43 FE2 2pz 0.1103 -0.0103 0.2771 0.7946 -0.0414 0.0228 -0.2516 -0.0127 0.0891 -0.0819 44 FE2 2pz 0.0045 -0.0198 -0.4433 -1.7151 0.2085 -0.1358 0.9517 -0.1444 -1.7165 0.7483 45 FE2 2pz -0.0054 -0.0039 -0.2653 -0.3294 0.2989 -0.1042 0.6317 -0.0816 -0.4758 -0.0327 46 FE2 3d0 0.0015 0.0020 0.0581 0.0865 -0.0108 0.0059 -0.0158 0.0147 0.1025 -0.0312 47 FE2 3d0 0.0125 -0.0092 -0.1991 -0.2661 0.0572 -0.0284 0.0999 -0.0659 -0.4953 0.1426 48 FE2 3d0 -0.0481 -0.0048 0.0982 -0.3091 -0.1136 0.0041 0.1980 0.1794 0.5741 0.1353 49 FE2 3d1+ -0.0007 0.0048 -0.0020 -0.0004 0.0221 0.2435 0.0137 0.0570 -0.0212 0.0060 50 FE2 3d1+ 0.0006 -0.0454 0.0087 -0.0004 -0.0482 -0.9912 -0.0456 -0.4054 0.1077 -0.1262 51 FE2 3d1+ -0.0344 -0.0555 -0.0464 0.0171 -0.1823 0.4891 0.2459 -0.3714 -0.3616 -0.5871 52 FE2 3d2+ 0.0100 0.0534 -0.0001 0.0016 0.0451 0.1206 0.0121 -0.0131 -0.0089 0.0410 53 FE2 3d2+ -0.0301 -0.1655 -0.0012 -0.0037 -0.1285 -0.5248 -0.0460 -0.0610 0.0505 -0.2129 54 FE2 3d2+ 0.0303 0.0685 0.0313 -0.0118 -0.2018 0.2833 0.2856 -0.3983 -0.2142 0.4104 55 FE2 4f0 -0.2478 0.0528 -0.6892 -0.2198 0.0223 -0.0084 0.0410 0.0058 -0.0039 -0.0032 56 FE2 4f1+ -0.0231 -0.1099 -0.0115 -0.0151 0.0020 -0.0599 0.0044 -0.0863 0.0077 -0.0600 57 FE2 4f2+ -0.0658 -0.3371 0.0139 0.0060 -0.0407 -0.1011 0.0125 -0.0894 0.0021 -0.0272 58 FE2 4f3+ -0.1570 0.0745 0.0128 -0.0476 0.0084 -0.0039 0.0198 -0.0025 -0.0437 0.0232 59 H1 1s 0.0063 0.0276 -0.0040 0.0101 -0.0396 -0.0172 0.4578 0.8602 0.2443 -0.5831 60 H1 1s 0.0019 -0.1003 0.0069 0.0361 0.1269 -0.3329 0.1734 0.7941 -0.0655 1.4018 61 H23 1s 0.0039 -0.0278 -0.0054 0.0166 0.0872 -0.0167 1.0523 -0.5913 0.9430 0.5043 62 H23 1s 0.0817 0.0870 0.0475 0.0908 -0.0652 0.2749 0.6562 -0.6416 -0.0055 -1.4198 63 O1 1s 0.0151 0.1021 -0.0487 0.0142 -0.3350 0.5976 0.0966 0.0340 -0.4227 -0.0980 64 O1 1s 0.0612 0.0410 -0.0437 0.0371 -0.4855 0.9611 0.2006 0.0827 -0.7875 -0.3308 65 O1 2px -0.0020 0.0267 -0.0369 0.0233 -0.0065 0.0051 0.1583 0.3760 -0.0314 0.2569 66 O1 2px -0.0356 -0.0278 0.0689 -0.0865 0.2389 -0.2750 -0.7168 -1.5100 0.1553 -0.7261 67 O1 2px 0.0264 -0.0367 0.0505 -0.1151 0.3777 -0.2600 0.0117 -0.3847 -0.0635 -0.4538 68 O1 2pz -0.0135 0.0218 -0.0610 -0.0615 0.1231 0.1608 -0.1162 0.1281 0.2400 -0.0349 69 O1 2pz 0.0555 -0.0938 0.0857 0.1102 -0.5523 -0.6829 0.5376 -0.4293 -0.9300 0.1088 70 O1 2pz 0.0366 0.0523 0.0030 -0.2185 0.1254 -0.6753 0.6539 -0.0769 -0.5054 -0.3757 71 O1 3d0 -0.0210 0.0048 0.0197 -0.0845 -0.0645 0.0443 0.1586 0.3615 0.0336 -0.0910 72 O1 3d1+ 0.0286 0.0377 -0.1283 0.0096 0.3877 0.3309 -0.1613 0.0429 0.1664 -0.0134 73 O1 3d2+ -0.0325 0.1205 -0.0810 0.0718 -0.1354 0.2447 -0.2199 -0.4779 -0.1776 0.1425 74 O23 1s 0.0224 -0.0750 -0.0623 0.0129 0.5681 -0.6687 -0.4045 -0.1327 -0.1939 -0.0398 75 O23 1s 0.1604 -0.0213 -0.0422 0.0553 0.8811 -1.0834 -0.6908 -0.2626 -0.3062 0.0272 76 O23 2px 0.0241 0.1054 0.0318 -0.0138 0.0831 -0.1047 -0.2100 0.0647 -0.1162 -0.0790 77 O23 2px 0.0016 -0.2394 -0.0522 0.0650 -0.1124 0.1601 0.7728 -0.3057 0.4364 0.2202 78 O23 2px -0.0250 -0.0519 -0.0507 0.1456 -0.2295 0.4168 0.1037 -0.3733 -0.1423 0.1078 79 O23 2py -0.0075 -0.0318 0.0503 -0.0439 -0.1246 0.1051 -0.2751 0.3106 -0.1265 0.4050 80 O23 2py 0.1302 0.0875 -0.0683 0.1482 0.5888 -0.5526 1.0987 -1.2044 0.6385 -1.2594 81 O23 2py -0.0125 -0.0346 -0.0540 0.1867 0.4483 -0.5053 -0.0257 -0.1016 0.0572 -0.5544 82 O23 2pz -0.0480 -0.0311 -0.1351 -0.1195 -0.1907 -0.1248 -0.0012 -0.0886 0.1944 -0.0582 83 O23 2pz 0.1905 0.0947 0.2153 0.2028 0.8148 0.5455 0.1868 0.3100 -0.7532 0.3732 84 O23 2pz -0.0687 0.0158 -0.1621 -0.3653 0.7313 0.4165 0.7858 -0.1095 -0.4687 0.3702 85 O23 3d2- -0.1298 -0.2437 -0.1382 0.1138 0.0382 -0.1119 -0.5369 0.3447 -0.4443 -0.0705 86 O23 3d1- 0.0019 0.0794 0.2279 -0.0399 0.5052 0.3390 0.1155 0.0575 -0.1288 0.1625 87 O23 3d0 -0.0365 0.0064 0.0523 -0.1715 0.0604 -0.0526 0.3043 -0.2613 0.3548 0.1118 88 O23 3d1+ -0.0177 -0.0139 0.1138 -0.0142 0.0058 0.0145 0.1108 -0.0076 -0.1191 0.0619 89 O23 3d2+ 0.0144 -0.1914 0.0875 -0.0683 -0.1342 0.2485 0.3652 -0.0742 0.1504 0.1208 90 N12 1s -0.0066 -0.0082 0.0050 0.0083 -0.0219 0.0181 -0.0168 -0.0005 0.0019 0.0143 91 N12 2px -0.0140 0.0304 -0.0341 -0.0070 0.0475 0.0236 -0.1614 0.0139 0.2647 0.0958 92 N12 2px -0.0650 -0.0265 -0.0827 -0.0225 0.0498 -0.1181 0.1343 -0.0468 -0.1283 -0.1362 93 N12 2py -0.0273 0.0330 -0.0606 -0.0125 0.0365 -0.0329 -0.0955 0.0016 0.0762 -0.1393 94 N12 2py -0.1395 0.0607 -0.2013 -0.0109 0.0799 0.1318 0.1188 -0.0412 -0.0667 0.1244 95 N12 2pz -0.0228 0.0234 -0.0537 -0.0084 0.0493 -0.0338 0.2038 0.0440 -0.2377 0.1163 96 N12 2pz -0.0927 0.0274 -0.1727 0.0307 0.0295 0.0728 -0.0754 -0.0301 0.0114 -0.0847 97 N3 1s 0.0003 0.0081 0.0059 0.0038 0.0048 -0.0109 -0.0256 0.0067 0.0143 -0.0013 98 N3 2px 0.0081 0.0236 0.0130 0.0036 0.1297 -0.0589 0.0755 -0.0700 -0.0993 -0.1540 99 N3 2px 0.0498 0.0187 0.0707 0.0279 -0.0500 0.0884 -0.0874 -0.0431 0.1395 -0.0548 100 N3 2pz -0.0347 -0.0468 -0.0483 -0.0069 -0.0770 0.0312 0.0531 -0.0571 -0.0084 -0.0620 101 N3 2pz -0.0712 -0.0211 -0.0906 0.0264 -0.0867 -0.0652 -0.0892 0.0067 -0.0022 -0.0215 102 N45 1s -0.0031 -0.0074 -0.0068 0.0101 -0.0117 0.0170 0.0053 -0.0068 -0.0073 0.0171 103 N45 2px 0.0083 0.0234 0.0029 0.0378 -0.0038 -0.1003 0.0306 -0.1290 -0.0711 0.0635 104 N45 2px -0.0138 -0.0386 0.0074 0.2986 0.0206 0.2004 0.0091 0.0009 0.0747 -0.2022 105 N45 2py 0.0128 0.0340 0.0053 0.0669 0.0145 -0.0469 -0.0279 0.0704 -0.0523 -0.0468 106 N45 2py 0.0169 0.0482 0.0499 0.5068 -0.1163 -0.0534 0.0448 -0.1079 0.2539 0.1158 107 N45 2pz -0.0099 -0.0235 -0.0032 -0.0712 -0.0056 0.0367 0.0220 -0.1127 -0.1516 -0.0251 108 N45 2pz -0.0279 -0.0018 0.0927 -0.5053 0.1057 -0.0118 0.0080 0.1339 0.2735 0.0823 109 N6 1s 0.0011 0.0067 -0.0035 0.0038 0.0131 -0.0126 -0.0050 0.0057 -0.0036 -0.0104 110 N6 2px 0.0035 0.0403 -0.0054 -0.0388 0.0078 -0.0800 -0.0182 0.0111 0.0541 -0.0782 111 N6 2px 0.0089 0.0333 -0.0082 -0.2959 0.0019 0.0075 0.0894 -0.1903 -0.2177 -0.0217 112 N6 2pz 0.0017 0.0238 -0.0039 -0.0355 0.0053 -0.0379 -0.0240 0.0916 -0.0398 0.1214 113 N6 2pz -0.0219 0.0168 0.0276 -0.2322 -0.1309 -0.0091 0.0553 -0.0491 0.0687 -0.0328 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0679 -0.0197 0.0562 -0.1622 -0.0357 -0.0371 0.0219 0.0580 -0.1354 0.0469 2 FE1 1s 0.3722 -0.1064 0.3206 -0.8977 -0.2035 -0.2233 0.1282 0.3483 -0.8277 0.2907 3 FE1 1s -0.5304 0.1326 -0.5207 1.2056 0.2938 0.3911 -0.1836 -0.5356 1.2517 -0.4785 4 FE1 1s 0.9055 -0.3714 1.3024 -3.0856 -0.8488 -1.1766 0.7336 1.5261 -4.4853 0.8854 5 FE1 1s 1.2298 0.5033 -0.2256 -2.6405 1.7446 -0.2389 -1.6053 -0.9962 -0.3880 -1.1122 6 FE1 1s 0.1127 0.0095 -0.1126 -0.5192 0.0460 -0.1585 -0.0602 0.0465 -0.1027 0.0341 7 FE1 2px -0.0009 -0.0010 0.0000 0.0000 -0.0012 0.0003 0.0032 -0.0004 0.0007 0.0048 8 FE1 2px -0.0290 0.0517 0.0142 -0.0004 0.0245 0.0328 0.0252 0.0004 0.0043 -0.1148 9 FE1 2px 0.0938 -0.0815 -0.0105 0.0006 -0.0448 -0.0650 -0.0518 0.0202 -0.0097 0.2186 10 FE1 2px -1.1306 -0.0540 -0.3701 0.0012 -0.1614 0.2173 -0.2285 -0.3749 -0.0002 -1.0383 11 FE1 2px 0.0434 0.1759 0.0716 0.0258 0.0431 0.0970 -0.2609 0.0176 -0.0398 -0.5208 12 FE1 2pz -0.0028 0.0001 -0.0005 0.0032 0.0004 0.0011 -0.0006 0.0000 -0.0033 0.0010 13 FE1 2pz -0.0522 -0.0103 -0.0049 0.1266 -0.0246 -0.0229 0.0188 -0.0267 0.0356 -0.0423 14 FE1 2pz 0.1332 0.0172 0.0417 -0.2714 0.0351 -0.0043 -0.0321 0.0749 -0.1052 0.1157 15 FE1 2pz -1.3587 -0.0441 -0.3822 1.9175 0.1242 1.0033 -0.0317 -0.6854 1.3300 -0.8629 16 FE1 2pz -0.5257 -0.1552 0.5067 0.8576 -0.3868 0.4606 0.3730 0.2123 -0.0397 0.1137 17 FE1 3d0 -0.0330 -0.0027 -0.0566 0.0121 -0.0021 0.0101 0.0055 0.0003 0.0003 -0.0025 18 FE1 3d0 0.2262 0.0178 0.1609 -0.1272 -0.0049 -0.0757 -0.0115 0.0134 -0.0286 0.0237 19 FE1 3d0 0.2582 0.0364 -0.3810 -0.7904 -0.0101 -0.7401 -0.0384 0.3138 -0.0808 0.5774 20 FE1 3d1+ -0.0784 0.0306 -0.0288 -0.0030 0.0775 -0.0043 -0.0453 -0.0260 -0.0174 0.0340 21 FE1 3d1+ 0.4270 -0.1197 0.1511 0.0061 -0.2903 0.0135 0.2967 0.1190 0.0730 -0.1843 22 FE1 3d1+ 0.2522 0.2877 -0.0219 -0.0628 1.0855 -0.2341 -0.2916 0.5376 -0.1207 0.4766 23 FE1 3d2+ -0.0369 -0.0059 -0.0412 -0.0116 0.0377 -0.0161 0.0511 0.0036 -0.0041 -0.0247 24 FE1 3d2+ 0.0559 0.0273 0.1278 0.0514 -0.1672 0.0639 -0.2557 -0.0361 0.0131 0.1389 25 FE1 3d2+ -0.8018 0.0312 -0.5327 -0.1844 0.7986 -0.1063 0.3657 0.0627 -0.0463 -0.2244 26 FE1 4f0 -0.0450 -0.0080 0.0907 0.0387 -0.0090 0.0190 0.0074 0.0142 -0.0418 0.0149 27 FE1 4f1+ -0.0518 -0.0016 -0.0082 0.0035 -0.0204 0.0096 -0.0079 -0.0164 0.0055 -0.0129 28 FE1 4f2+ 0.0992 -0.0170 0.0410 0.0046 0.0099 -0.0008 -0.0037 0.0040 -0.0050 -0.0150 29 FE1 4f3+ 0.0219 0.0013 0.0405 -0.0029 -0.0035 -0.0141 -0.0024 0.0116 -0.0056 0.0242 30 FE2 1s -0.1550 -0.0159 0.1350 0.1602 -0.0086 0.0837 0.0158 0.0145 -0.1178 0.0003 31 FE2 1s -0.8553 -0.0896 0.7580 0.8943 -0.0476 0.4596 0.0911 0.0876 -0.7263 0.0010 32 FE2 1s 1.2537 0.1397 -1.1547 -1.2502 0.0617 -0.5569 -0.1262 -0.1319 1.0741 0.0054 33 FE2 1s -2.6380 -0.3520 2.6384 3.0444 -0.4765 1.1681 0.6379 0.6204 -3.9179 -0.1720 34 FE2 1s -0.9316 -0.2187 -0.3374 2.8069 -1.1038 -0.1369 0.9011 0.2267 3.6811 1.0738 35 FE2 1s -0.0636 -0.0233 -0.0029 0.5146 -0.0775 0.1555 0.1007 -0.0622 0.1104 -0.0569 36 FE2 2px 0.0038 0.0011 0.0017 -0.0001 0.0021 0.0000 0.0023 -0.0028 -0.0009 -0.0072 37 FE2 2px 0.0245 0.0361 0.0048 -0.0007 0.0300 -0.0146 0.0664 0.0926 0.0197 0.1388 38 FE2 2px -0.0614 -0.0963 -0.0253 -0.0004 -0.0850 0.0261 -0.1368 -0.1691 -0.0348 -0.2745 39 FE2 2px 0.3170 0.8277 0.2409 0.0347 0.5119 -0.1285 0.1112 0.5926 0.0531 1.2064 40 FE2 2px -0.0301 -0.0714 -0.1042 0.0129 -0.1948 -0.0823 -0.0376 0.4475 0.1195 0.7101 41 FE2 2pz -0.0037 -0.0003 0.0023 0.0030 0.0002 -0.0003 -0.0003 -0.0008 0.0019 0.0000 42 FE2 2pz -0.0751 -0.0058 0.0382 0.1031 0.0031 0.0941 0.0015 -0.0009 0.0070 -0.0020 43 FE2 2pz 0.2156 0.0216 -0.1493 -0.2474 -0.0061 -0.1615 -0.0049 0.0014 0.0075 0.0040 44 FE2 2pz -2.1775 -0.2676 1.6497 2.1686 -0.1169 0.4478 0.1974 -0.0497 -0.5159 -0.3603 45 FE2 2pz -0.1183 -0.0560 -0.3859 1.2196 -0.2829 -0.0979 0.2821 -0.1150 0.9897 0.0560 46 FE2 3d0 0.0917 0.0159 -0.0813 0.0107 -0.0054 0.0145 0.0016 0.0078 -0.0184 0.0070 47 FE2 3d0 -0.4102 -0.0664 0.2995 0.0419 0.0216 -0.0374 0.0047 -0.0523 0.0715 -0.0660 48 FE2 3d0 -0.1024 0.1593 0.0340 1.6720 -0.0438 0.3238 -0.0951 0.0337 -0.0251 -0.1189 49 FE2 3d1+ 0.0177 -0.0509 -0.0070 0.0058 0.0386 -0.0044 0.0173 0.0372 0.0050 0.0313 50 FE2 3d1+ -0.1108 0.2516 0.0211 -0.0127 -0.1315 0.0176 -0.1758 -0.1578 -0.0408 -0.1860 51 FE2 3d1+ 0.2751 0.0566 0.1167 0.0426 1.4407 -0.1336 0.4089 0.1142 -0.0990 0.9677 52 FE2 3d2+ 0.0263 0.0698 0.0215 -0.0107 -0.0606 0.0036 0.0356 -0.0180 0.0094 0.0122 53 FE2 3d2+ -0.1257 -0.2169 -0.0796 0.0433 0.2560 -0.0137 -0.1890 0.0307 -0.0531 -0.0601 54 FE2 3d2+ 0.4963 1.1252 0.3333 -0.1055 -0.7778 0.0369 0.4947 0.3229 0.1800 -0.1004 55 FE2 4f0 0.0240 0.0096 -0.0762 0.0530 -0.0003 0.0127 -0.0012 -0.0144 0.0434 -0.0121 56 FE2 4f1+ -0.0172 0.0203 0.0003 0.0052 0.0385 0.0002 -0.0103 0.0019 -0.0028 0.0078 57 FE2 4f2+ -0.0006 0.0858 0.0124 -0.0029 0.0234 0.0000 0.0057 0.0037 -0.0036 -0.0005 58 FE2 4f3+ -0.0608 -0.0097 0.0655 0.0088 0.0059 -0.0059 -0.0053 -0.0006 0.0042 0.0009 59 H1 1s -0.1671 0.4015 0.2575 -0.1228 0.1680 -0.2537 0.2204 -0.1181 0.1674 -0.1674 60 H1 1s 0.9262 -0.5274 -0.5521 -0.3945 0.2555 1.2438 0.3997 0.0820 0.8377 0.2886 61 H23 1s 0.1308 -0.5177 0.2978 -0.1571 -0.0051 -0.5532 -0.2942 -0.1254 0.3159 -0.0231 62 H23 1s -0.3205 0.7062 -1.5480 -0.8023 0.2058 2.3777 -0.8471 -0.6591 1.3387 -0.3037 63 O1 1s 0.3338 -0.1601 -0.5111 0.2061 -0.4195 -0.3714 -0.3798 0.0983 -0.0144 -0.2913 64 O1 1s 0.6109 -0.3230 -1.0025 0.3503 -0.8636 -0.7539 -0.9344 0.1389 -0.0143 -0.7089 65 O1 2px 0.2790 -0.1011 -0.1302 -0.1242 0.0660 0.2461 0.1789 0.0091 0.1460 -0.0270 66 O1 2px -1.0257 0.2131 0.6343 0.4897 -0.2082 -0.7822 -0.6496 0.0317 -0.8578 0.2312 67 O1 2px -0.1727 -0.3790 0.4457 0.1415 -0.2315 -0.0943 -0.0872 0.0769 -1.4931 -0.1029 68 O1 2pz -0.1032 -0.1300 -0.1405 0.1133 -0.1318 0.0144 0.0018 0.0198 0.0471 0.2581 69 O1 2pz 0.2326 0.3961 0.4843 -0.1107 0.4322 0.0051 0.0352 -0.0327 -0.1192 -0.7554 70 O1 2pz -0.0435 -0.1178 -0.1878 0.5864 -1.4369 -0.1356 0.3644 0.5932 0.7613 2.5826 71 O1 3d0 0.0307 0.0006 0.1185 -0.0262 0.0578 -0.0429 0.0711 -0.0870 0.1080 0.0064 72 O1 3d1+ 0.1138 0.0309 -0.0327 -0.2302 0.0172 -0.0561 -0.0427 -0.0162 -0.0458 -0.0785 73 O1 3d2+ 0.1034 -0.1711 -0.1734 0.0774 -0.0557 0.0162 -0.0495 -0.0320 0.0697 0.0249 74 O23 1s 0.2637 0.3687 -0.8840 0.3800 0.2393 -0.5495 0.5291 -0.1141 0.0377 -0.1107 75 O23 1s 0.5685 0.6945 -1.7078 0.6195 0.5387 -1.0897 1.2279 -0.2739 0.1854 -0.2260 76 O23 2px 0.0985 -0.3442 0.3081 0.1492 0.1725 -0.2008 0.2428 -0.2990 -0.1587 0.0656 77 O23 2px -0.1155 0.8533 -1.1576 -0.5282 -0.3785 0.6738 -0.8195 0.6844 0.8532 -0.3489 78 O23 2px 0.3597 -0.3260 -0.3372 -0.2183 0.5086 0.0186 0.3149 -1.7537 1.1203 -0.5679 79 O23 2py 0.0192 0.0507 0.3540 0.1787 -0.1309 -0.4250 0.1370 0.3456 -0.1634 0.0435 80 O23 2py 0.0352 -0.0839 -1.5686 -0.6894 0.5138 1.3750 -0.6392 -1.3337 1.1310 -0.2719 81 O23 2py 0.2328 0.0086 -0.7000 -0.0517 0.2279 0.1499 -1.0470 -0.2385 2.3984 -0.1489 82 O23 2pz 0.3665 0.2039 0.0408 0.2401 0.0450 0.0497 0.0356 0.0397 -0.0109 -0.0949 83 O23 2pz -1.4576 -0.6181 -0.0430 -0.2588 -0.1248 0.0358 -0.1563 -0.2780 0.0657 0.0885 84 O23 2pz -0.0865 0.1530 -0.2296 1.0989 0.5986 -0.0125 0.3273 0.0600 0.5210 -0.7819 85 O23 3d2- 0.0830 0.1355 -0.2184 0.0972 -0.0040 0.0364 -0.0041 0.0011 0.1190 -0.0724 86 O23 3d1- -0.2481 0.0424 0.1077 0.4067 -0.0416 0.1716 -0.0323 -0.0950 0.0545 -0.1551 87 O23 3d0 -0.0817 -0.0212 0.1142 -0.0470 0.0446 -0.0908 -0.1550 -0.0038 0.2292 0.0046 88 O23 3d1+ -0.1444 -0.0110 0.0341 0.2298 0.1374 0.0676 -0.0060 -0.0299 0.0121 -0.0304 89 O23 3d2+ 0.1062 -0.2798 0.1504 -0.0510 -0.0768 -0.0335 -0.0841 0.0040 -0.0794 -0.0424 90 N12 1s 0.0065 0.0057 -0.0001 -0.0202 0.0106 -0.0034 -0.0099 -0.0055 0.0397 0.0202 91 N12 2px -0.3151 0.0008 -0.0752 -0.0347 0.1360 0.0420 0.4530 -0.0736 0.0282 -0.2547 92 N12 2px -0.0204 -0.1867 0.0544 -0.1100 -0.3124 0.0016 0.5150 -0.2075 -0.0878 -0.4130 93 N12 2py 0.2308 -0.0447 0.3595 0.0917 -0.1602 0.2117 -0.2354 0.1066 0.1667 0.0074 94 N12 2py -0.2830 -0.0530 -0.0765 -0.2447 0.0812 -0.0775 0.0501 0.3772 -0.0897 0.1839 95 N12 2pz 0.0024 0.0918 -0.2480 0.0002 0.1730 -0.2138 -0.1832 -0.0959 -0.1706 0.1485 96 N12 2pz -0.0059 -0.0122 -0.1904 0.1655 -0.2478 -0.0575 0.1526 -0.2198 -0.1038 0.0946 97 N3 1s -0.0073 0.0089 0.0076 -0.0060 0.0222 0.0094 -0.0222 -0.0171 0.0132 -0.0201 98 N3 2px 0.0087 -0.1283 -0.0594 -0.0112 -0.2839 -0.0390 0.3204 0.2066 0.1616 -0.1467 99 N3 2px -0.0800 -0.1465 -0.1456 0.0889 -0.1095 0.0189 0.3317 0.1134 0.2022 -0.2050 100 N3 2pz -0.0555 -0.0821 -0.0373 0.0023 -0.1511 -0.0038 0.2119 0.0460 0.0970 -0.0980 101 N3 2pz 0.1075 0.0394 0.0138 0.0809 0.0926 -0.0124 -0.0227 0.2824 -0.0146 0.0282 102 N45 1s -0.0040 0.0135 0.0024 0.0266 0.0004 0.0149 -0.0026 0.0044 0.0637 -0.0224 103 N45 2px 0.0410 0.3215 0.2127 -0.1280 0.0219 0.0426 0.3383 -0.1917 0.1549 0.3408 104 N45 2px 0.0729 -0.0750 0.0812 0.2146 0.4391 0.0922 0.3192 -0.2187 -0.1078 0.6945 105 N45 2py -0.1802 -0.3112 0.0921 -0.1120 0.1721 0.0113 -0.2278 0.3755 0.1815 -0.1589 106 N45 2py 0.1810 0.3916 0.1568 0.3527 -0.1868 0.2166 -0.0038 0.5184 -0.0990 -0.2891 107 N45 2pz -0.1272 -0.0198 0.2730 -0.0957 0.3068 0.0751 0.0778 0.3258 0.2397 0.0734 108 N45 2pz -0.0078 0.0070 0.0781 0.2953 -0.2573 0.1424 -0.1287 0.3870 0.4086 0.0474 109 N6 1s -0.0065 -0.0084 0.0004 0.0146 0.0061 0.0066 -0.0044 0.0009 0.0318 0.0303 110 N6 2px 0.0700 -0.0661 -0.1001 0.1312 0.1541 0.0017 0.0229 0.1776 -0.0683 -0.0751 111 N6 2px 0.1406 0.2140 0.0854 -0.1843 0.0997 -0.0772 0.1952 0.1752 0.1742 0.0388 112 N6 2pz -0.1521 -0.0314 0.0724 -0.1029 -0.2918 0.0104 -0.1338 -0.2551 0.0374 0.0275 113 N6 2pz -0.0039 0.0789 0.0489 0.0942 0.1307 0.0148 0.0614 -0.1993 0.0877 0.2260 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1044 0.0245 -0.0255 0.0513 0.0091 0.0019 0.0520 -0.0255 0.0081 -0.0045 2 FE1 1s 0.6531 0.1548 -0.1603 0.3268 0.0634 0.0089 0.3789 -0.2267 0.0548 0.0648 3 FE1 1s -1.0853 -0.2812 0.3043 -0.5835 -0.0813 -0.0308 -0.6053 0.3348 -0.1582 -0.0903 4 FE1 1s 1.9008 0.0953 0.2451 0.0415 -0.0839 -0.3790 0.5057 -1.6717 1.3823 -0.4441 5 FE1 1s -3.9217 -0.0946 -0.7005 1.5675 -2.5733 3.6448 -5.7969 15.7620 -0.5167 -0.8300 6 FE1 1s 0.1184 0.0205 0.0516 0.0044 -0.1475 0.2006 -0.1102 0.7892 0.7641 0.3749 7 FE1 2px -0.0003 0.0008 -0.0070 -0.0059 0.0062 -0.0005 -0.0027 0.0036 -0.0018 0.0011 8 FE1 2px 0.0035 -0.0183 0.1831 0.1330 -0.0453 0.0136 0.0208 -0.0118 0.0076 -0.0009 9 FE1 2px -0.0018 0.0445 -0.4205 -0.3003 0.0947 -0.0246 -0.0564 0.0247 -0.0219 0.0036 10 FE1 2px 0.1459 -0.7070 1.8664 1.4396 -0.4087 0.4040 0.3640 -0.1864 0.1954 0.0922 11 FE1 2px 0.0068 -0.0685 0.5627 0.3549 0.0206 0.5792 0.0564 -0.1683 0.0866 -0.0040 12 FE1 2pz 0.0008 0.0009 -0.0011 0.0014 -0.0048 0.0044 -0.0061 0.0231 0.0244 -0.0610 13 FE1 2pz -0.0953 -0.0488 0.0636 -0.0927 0.0405 -0.0395 0.0131 -0.1030 -0.0722 0.0441 14 FE1 2pz 0.2664 0.1293 -0.1709 0.2564 -0.0883 0.0999 0.0078 0.2648 0.2111 -0.1521 15 FE1 2pz -2.0761 -0.6118 0.5359 -0.8631 0.6622 -0.3863 0.0312 -1.5073 -2.9393 0.8845 16 FE1 2pz 0.4087 -0.0818 0.2169 -0.5054 0.5752 -0.9261 0.7859 -3.9963 -0.9835 -1.2100 17 FE1 3d0 0.0059 -0.0014 -0.0017 0.0086 0.0093 0.0063 0.0724 0.0049 0.0294 -0.0054 18 FE1 3d0 0.0377 0.0066 0.0518 -0.0643 -0.0804 -0.0335 -0.4387 0.0010 -0.0983 0.0477 19 FE1 3d0 1.4459 0.3281 -0.5383 0.3632 0.3252 0.1473 3.5318 -0.1922 3.2738 -0.7501 20 FE1 3d1+ -0.0067 -0.0055 -0.0135 -0.0131 -0.0353 -0.0181 0.0075 -0.0078 -0.0050 -0.0002 21 FE1 3d1+ 0.0446 0.0529 0.0562 0.0387 0.2241 0.0509 -0.0164 0.0505 0.0280 0.0138 22 FE1 3d1+ -0.2802 0.7003 -1.8061 -1.1173 -1.8808 -0.0020 -0.0933 -0.4070 -0.2358 0.1781 23 FE1 3d2+ 0.0109 0.0028 -0.0289 -0.0069 -0.0696 -0.0267 0.0135 -0.0051 -0.0056 0.0025 24 FE1 3d2+ -0.0384 -0.0266 0.1450 0.0406 0.3913 0.1710 -0.0988 0.0255 0.0299 -0.0291 25 FE1 3d2+ -0.2248 -0.0261 0.0698 0.2509 -2.5656 -0.8705 0.7676 -0.2876 -0.1555 0.2517 26 FE1 4f0 0.0239 0.0162 -0.0290 0.0450 0.0003 -0.0027 -0.0187 -0.0127 -0.0213 -0.0147 27 FE1 4f1+ -0.0016 -0.0083 0.0450 0.0295 0.0062 -0.0066 0.0102 0.0036 0.0036 0.0056 28 FE1 4f2+ 0.0119 0.0035 -0.0611 -0.0378 0.0027 0.0050 -0.0126 -0.0021 -0.0039 0.0006 29 FE1 4f3+ 0.0541 0.0260 -0.0380 0.0545 -0.0021 0.0109 0.0203 0.0228 0.0132 -0.0038 30 FE2 1s -0.0388 0.0055 -0.0390 0.0526 -0.0001 0.0135 0.0065 0.0384 -0.0196 -0.0082 31 FE2 1s -0.2446 0.0344 -0.2487 0.3375 -0.0068 0.0983 0.0359 0.3463 -0.1671 0.0567 32 FE2 1s 0.4008 -0.0716 0.4515 -0.6299 -0.0229 -0.1570 -0.1034 -0.5352 0.3469 -0.0774 33 FE2 1s -1.1909 -0.2840 0.0045 0.1444 -0.3148 0.0441 -1.4215 0.6548 -1.3745 -0.2618 34 FE2 1s 4.0169 0.5135 -0.1181 -0.5784 2.8195 -3.4386 6.3434 -15.5120 0.5602 -0.7950 35 FE2 1s -0.1553 -0.0349 -0.0309 -0.0199 0.1592 -0.2061 0.1249 -0.7114 -0.7671 0.4148 36 FE2 2px 0.0037 -0.0077 0.0007 0.0034 -0.0030 0.0088 0.0015 -0.0028 0.0015 0.0002 37 FE2 2px -0.0751 0.1697 -0.0035 -0.0508 0.0326 -0.0450 -0.0120 0.0106 -0.0033 0.0012 38 FE2 2px 0.1540 -0.3902 -0.0010 0.1115 -0.0776 0.1002 0.0265 -0.0276 0.0105 -0.0011 39 FE2 2px -0.5767 1.8344 -0.4881 -0.8449 0.5148 -0.2676 -0.3090 0.1425 -0.1026 0.0037 40 FE2 2px -0.2681 0.3610 -0.0854 -0.1924 0.4686 0.1819 -0.1982 0.0491 0.0145 -0.0484 41 FE2 2pz 0.0001 -0.0002 0.0019 -0.0025 -0.0041 0.0030 -0.0083 0.0280 0.0361 0.0629 42 FE2 2pz -0.0255 0.0184 -0.0676 0.0874 0.0414 -0.0112 0.0632 -0.0843 -0.0908 -0.0383 43 FE2 2pz 0.0719 -0.0522 0.1896 -0.2547 -0.1048 0.0175 -0.1753 0.1962 0.2634 0.1424 44 FE2 2pz -1.3172 0.0114 -0.7547 1.1298 0.6506 -0.2342 0.2903 -1.6335 -2.9107 -0.7931 45 FE2 2pz 0.4391 0.0862 -0.2423 0.1769 0.7891 -0.7592 1.6209 -3.2937 -1.2121 1.3240 46 FE2 3d0 0.0190 0.0104 -0.0107 0.0127 -0.0053 0.0222 0.0199 0.0404 -0.0527 -0.0024 47 FE2 3d0 -0.1884 -0.0746 0.0586 -0.0759 0.0448 -0.1347 -0.1202 -0.2693 0.2437 0.0247 48 FE2 3d0 -0.1708 0.2880 -0.5401 0.8648 0.0106 1.0427 0.5197 2.1054 -4.3529 -0.3040 49 FE2 3d1+ -0.0157 0.0118 0.0029 -0.0021 -0.0122 0.0345 -0.0009 -0.0091 -0.0036 0.0034 50 FE2 3d1+ 0.0860 -0.0181 -0.0355 -0.0132 0.0950 -0.1524 -0.0112 0.0428 0.0166 -0.0223 51 FE2 3d1+ -0.6966 1.8408 -0.1761 -0.5611 -0.8408 1.1841 -0.0982 -0.4692 -0.0303 0.1092 52 FE2 3d2+ 0.0088 -0.0267 -0.0161 -0.0038 0.0154 -0.0735 0.0043 0.0263 -0.0061 -0.0035 53 FE2 3d2+ -0.0432 0.1497 0.0682 0.0073 -0.0816 0.4228 -0.0313 -0.1485 0.0357 0.0167 54 FE2 3d2+ 0.2415 0.0224 -0.2141 -0.1836 0.9886 -2.6240 0.1113 0.8883 -0.1841 -0.1373 55 FE2 4f0 -0.0112 -0.0126 0.0294 -0.0445 -0.0009 -0.0003 -0.0007 0.0002 -0.0244 0.0127 56 FE2 4f1+ -0.0068 0.0325 0.0020 -0.0080 -0.0039 -0.0040 0.0003 -0.0007 -0.0021 0.0019 57 FE2 4f2+ -0.0120 0.0576 0.0148 -0.0059 0.0099 -0.0047 -0.0008 0.0027 0.0004 -0.0017 58 FE2 4f3+ -0.0087 0.0137 -0.0415 0.0597 0.0143 0.0050 0.0294 -0.0013 -0.0176 -0.0040 59 H1 1s -0.1132 0.0005 0.1626 -0.0666 -0.1603 -0.3893 -0.1566 -0.0552 0.0332 0.0329 60 H1 1s -0.2203 0.1927 0.2068 0.0569 0.2753 0.2831 -0.0959 0.0228 0.0642 0.3271 61 H23 1s -0.2819 -0.1910 0.1281 -0.2801 0.0928 0.1407 -0.6064 -0.2793 0.1699 -0.0961 62 H23 1s 0.1480 -0.0377 -0.3558 -0.0970 -0.0782 -0.2452 0.0962 0.2073 -0.0985 1.2453 63 O1 1s 0.0550 -0.7536 -0.2635 -0.9646 -0.0567 0.3869 -0.0889 -0.0329 -0.0511 -0.1151 64 O1 1s 0.1112 -1.7917 -0.6959 -2.2227 -0.1855 0.7830 -0.4300 -0.1913 -0.0749 -0.2332 65 O1 2px -0.0792 -0.0282 0.1104 -0.1267 -0.0383 -0.0943 -0.0826 -0.0241 0.0072 0.0394 66 O1 2px 0.4165 0.2925 -0.4794 0.8059 0.2051 0.4776 0.5161 0.1516 -0.0725 -0.2564 67 O1 2px 0.4010 -0.3295 -0.3141 -0.3156 -0.1955 0.2169 0.1457 -0.0765 -0.1656 -0.6841 68 O1 2pz 0.1264 -0.1228 0.0912 0.0328 -0.0259 -0.0378 0.0116 -0.0312 0.0610 0.0060 69 O1 2pz -0.5988 0.5506 -0.4728 -0.2638 0.1587 0.0948 -0.0814 0.1539 -0.2835 -0.0279 70 O1 2pz 1.5690 -0.2077 -0.0764 -0.7666 2.1531 -2.0194 1.2926 -2.4085 2.7585 -0.2877 71 O1 3d0 0.0196 0.0216 -0.0561 0.0740 0.0444 0.0540 0.0084 0.0133 0.0005 0.0042 72 O1 3d1+ 0.0992 -0.0492 0.0727 0.0673 -0.0375 0.0424 0.0195 0.0318 0.0465 -0.0016 73 O1 3d2+ 0.0014 0.0101 0.0154 -0.0047 0.0590 0.0967 0.0143 0.0130 0.0051 0.0282 74 O23 1s -0.5197 0.1220 1.6241 -1.0909 -0.1521 -0.3226 0.3030 0.1872 -0.1045 -0.2569 75 O23 1s -1.3209 0.3227 3.8007 -2.4229 -0.3062 -0.8540 0.2827 0.2159 -0.0945 -0.6208 76 O23 2px 0.1007 0.0975 -0.0072 0.1650 0.0057 -0.0749 0.1297 0.0718 -0.0215 -0.0534 77 O23 2px -0.4748 -0.4956 0.1874 -0.9141 -0.1397 0.0133 -0.6632 -0.3149 0.1220 0.3328 78 O23 2px 0.5115 -0.7156 -1.3198 -0.2715 -1.3455 -2.9594 0.3933 0.6018 -0.2935 0.9276 79 O23 2py 0.0672 0.0554 -0.1739 0.2419 -0.0024 0.0370 0.1682 0.0461 -0.0318 -0.0308 80 O23 2py -0.6054 -0.2579 1.1625 -1.3412 0.0841 -0.0773 -1.0269 -0.3439 0.2327 0.3188 81 O23 2py -0.4392 0.2323 -0.0230 0.3152 0.9178 1.7637 -0.8200 -0.3396 0.3460 1.7807 82 O23 2pz 0.3857 0.2028 -0.0215 -0.1366 -0.0268 0.0064 -0.0237 -0.1036 0.1122 0.0173 83 O23 2pz -1.4944 -0.8984 0.2132 0.5852 0.0829 -0.0069 0.1287 0.4111 -0.5018 -0.0712 84 O23 2pz 3.8626 0.8079 0.5442 -0.6742 -1.1040 -0.4010 3.5513 -7.0931 5.6994 0.0824 85 O23 3d2- 0.0529 -0.1043 -0.1460 -0.0604 -0.0862 -0.1245 0.0642 0.0424 -0.0239 0.0649 86 O23 3d1- -0.0695 -0.1239 0.0849 0.0713 0.0989 -0.0513 -0.0126 -0.0553 -0.0709 -0.0077 87 O23 3d0 -0.0007 0.0556 -0.1145 0.1584 -0.0103 -0.0388 0.0365 0.0302 -0.0081 0.0216 88 O23 3d1+ -0.1000 0.0546 -0.0403 -0.0346 -0.1652 0.0819 0.0206 -0.1101 -0.0479 0.0180 89 O23 3d2+ 0.0704 -0.1787 -0.2241 -0.0831 -0.0664 -0.0794 -0.0305 -0.0067 -0.0185 -0.0293 90 N12 1s -0.0139 0.0255 -0.0616 0.0058 -0.0207 0.0493 -0.0664 0.1929 0.0756 -0.5884 91 N12 2px -0.0206 0.0589 -0.4294 -0.4277 0.4526 0.2078 -0.0035 0.0509 0.0332 0.0066 92 N12 2px 0.3740 -0.0103 0.0664 -0.0346 1.2054 0.3315 0.4074 -0.1719 0.3543 -0.1227 93 N12 2py -0.4046 -0.0713 0.0925 -0.0910 -0.2877 0.0131 0.2942 0.0388 0.0363 -0.1075 94 N12 2py -0.0669 0.0163 -0.0121 0.0543 -0.8369 -0.3236 1.2601 -0.6300 0.3693 0.1957 95 N12 2pz 0.3423 0.0300 0.0907 0.2940 0.0071 -0.0652 -0.5265 0.0570 -0.2038 -0.1420 96 N12 2pz 0.4660 -0.1001 0.5624 0.3184 0.3847 -0.3702 -0.8372 -0.5475 -0.3341 0.7166 97 N3 1s -0.0067 -0.0129 0.0369 0.0418 0.0048 -0.0059 -0.0068 0.0846 0.0389 -0.2475 98 N3 2px 0.0761 0.1104 -0.1013 0.1383 -0.2877 0.0851 -0.2173 0.0525 0.0229 -0.1666 99 N3 2px -0.1169 0.0483 0.0624 0.1296 -0.5222 0.0090 -0.4175 0.1949 -0.2093 0.2838 100 N3 2pz -0.0068 0.0217 0.0424 0.0996 -0.1092 -0.0153 -0.0734 0.1174 -0.0136 -0.1831 101 N3 2pz 0.0555 0.1904 -0.3549 -0.2484 -0.4379 0.0949 -0.4653 -0.5731 -0.2444 0.5866 102 N45 1s 0.0483 -0.0190 -0.0122 0.0474 0.0411 0.0095 0.0731 -0.1945 -0.1189 -0.5194 103 N45 2px 0.1672 -0.6153 0.0477 -0.0041 -0.1977 0.4127 0.0210 -0.0892 -0.0656 0.0124 104 N45 2px -0.1119 -0.0549 -0.0105 -0.0022 -0.4521 1.1038 -0.0620 0.2985 -0.3738 0.0526 105 N45 2py 0.3349 0.0818 0.1964 -0.2093 0.1395 -0.1594 0.0250 0.1675 -0.0533 -0.0744 106 N45 2py 0.3242 0.0973 0.0044 0.0082 0.3093 -0.5967 0.0232 1.1955 -0.8142 0.1097 107 N45 2pz 0.3769 -0.2383 0.2373 -0.2130 0.0042 0.0469 0.0072 0.3622 -0.2544 0.1509 108 N45 2pz 0.9041 -0.3710 0.1102 -0.0036 0.3110 0.0350 0.4907 -0.0686 -0.7207 -0.6414 109 N6 1s -0.0009 0.0432 -0.0212 -0.0003 0.0124 -0.0391 0.0313 -0.1013 -0.0539 -0.2896 110 N6 2px -0.1241 -0.2644 -0.0775 0.1906 0.1191 -0.0201 -0.0426 -0.0108 0.0678 0.0053 111 N6 2px -0.0867 -0.0452 -0.0027 -0.0420 0.2663 -0.5312 0.0072 -0.4030 0.3707 -0.0438 112 N6 2pz 0.1484 0.2640 0.0746 -0.2066 -0.1531 0.1238 0.0226 0.0855 -0.1450 0.1158 113 N6 2pz 0.2424 0.6072 0.0268 -0.1949 -0.2895 0.3111 0.2804 -0.1359 -0.3773 -0.3296 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 -0.0004 -0.0002 0.0069 0.0103 0.0020 -0.0042 0.0011 0.0041 0.0142 2 FE1 1s -0.0369 0.0248 0.0408 -0.1435 -0.0108 0.0008 0.0255 -0.0140 -0.0418 -0.0510 3 FE1 1s 0.0684 -0.0464 -0.0785 0.2700 0.0118 -0.0094 -0.0650 0.0348 0.0941 0.1260 4 FE1 1s -0.2167 0.0937 0.2119 -0.5859 0.6013 0.1439 0.5486 -0.1739 -1.0794 -0.5067 5 FE1 1s 1.2233 -0.3124 -1.3532 5.8406 -0.7300 1.5791 0.8693 -0.9422 4.6082 1.0186 6 FE1 1s 0.0145 0.0899 0.0320 0.0598 -0.4257 0.0802 0.0211 -0.1364 0.3075 -0.0880 7 FE1 2px 0.0212 -0.0161 0.0223 -0.0041 -0.0021 0.0507 -0.0168 -0.0324 0.0077 0.0927 8 FE1 2px 0.0002 0.0050 -0.0136 -0.0001 0.0017 0.0005 -0.0013 -0.0031 0.0024 0.0220 9 FE1 2px 0.0168 -0.0239 0.0645 -0.0039 -0.0084 0.0596 -0.0251 -0.0351 -0.0012 0.0625 10 FE1 2px 0.2254 0.1881 -0.6565 0.0030 0.1157 0.0055 0.1383 0.2041 0.0499 -0.2981 11 FE1 2px -0.4804 0.1154 0.2387 0.0847 -0.0548 -0.2447 0.0093 0.0943 -0.1380 -0.1070 12 FE1 2pz 0.0074 -0.0002 -0.0018 0.0293 0.0592 0.0152 0.0030 -0.0086 0.0415 -0.0048 13 FE1 2pz -0.0042 -0.0065 -0.0006 0.0042 0.0001 -0.0078 -0.0127 0.0014 0.0085 0.0020 14 FE1 2pz 0.0200 0.0185 -0.0023 0.0179 0.0676 0.0443 0.0481 -0.0160 0.0292 -0.0121 15 FE1 2pz -0.2428 -0.2546 0.1156 -0.2055 -0.6408 -0.3370 -0.4852 0.0592 0.1968 -0.1486 16 FE1 2pz -0.0497 -0.2106 0.0779 -0.6217 1.0783 -0.5093 -0.6532 0.5621 -0.7915 0.3004 17 FE1 3d0 0.0007 -0.0013 -0.0046 0.0100 0.0043 -0.0030 0.0019 0.0021 -0.0063 0.0018 18 FE1 3d0 0.0007 0.0017 0.0216 -0.0407 -0.0200 0.0420 0.0195 -0.0240 0.0596 -0.0264 19 FE1 3d0 -0.1407 0.4339 0.0391 -0.5301 0.2019 -1.1242 -1.0188 0.5556 -1.6939 0.6232 20 FE1 3d1+ -0.0207 0.0056 0.0098 0.0014 -0.0018 0.0013 -0.0043 0.0034 -0.0021 -0.0060 21 FE1 3d1+ 0.1444 -0.0344 -0.0544 -0.0057 0.0168 0.0005 0.0529 -0.0536 0.0305 0.0683 22 FE1 3d1+ -0.2478 0.3602 0.4457 0.0729 -0.1410 0.3760 0.0481 0.9718 0.0316 0.4924 23 FE1 3d2+ 0.0145 -0.0113 0.0002 -0.0065 -0.0021 0.0080 0.0009 -0.0005 0.0019 0.0074 24 FE1 3d2+ -0.1047 0.0495 0.0113 0.0315 0.0080 -0.0443 -0.0448 -0.0255 -0.0287 -0.0748 25 FE1 3d2+ 0.3443 0.0644 -0.2806 -0.0739 -0.1012 -0.2021 0.6481 1.2916 0.1824 0.2478 26 FE1 4f0 0.0021 -0.0017 -0.0004 0.0045 0.0085 0.0067 0.0052 -0.0012 0.0047 0.0009 27 FE1 4f1+ 0.0157 0.0110 -0.0179 0.0028 0.0020 -0.0020 0.0063 0.0092 0.0023 0.0081 28 FE1 4f2+ -0.0002 0.0093 0.0062 0.0030 -0.0009 0.0024 -0.0073 0.0055 -0.0032 -0.0032 29 FE1 4f3+ 0.0009 0.0033 -0.0011 0.0012 -0.0022 -0.0028 -0.0037 0.0032 -0.0037 0.0051 30 FE2 1s 0.0015 -0.0017 -0.0003 0.0016 0.0203 -0.0008 -0.0068 0.0064 0.0007 0.0036 31 FE2 1s -0.0010 -0.0061 -0.0243 0.0856 -0.0463 0.0260 0.0515 -0.0226 0.0015 -0.0035 32 FE2 1s 0.0011 0.0137 0.0480 -0.1690 0.0850 -0.0614 -0.1226 0.0520 0.0097 0.0143 33 FE2 1s 0.1018 -0.1529 -0.1349 0.7091 0.4018 0.7854 1.0472 -0.4147 0.5181 -0.3268 34 FE2 1s -0.9080 0.1322 1.1146 -5.0014 2.5777 -1.5903 -1.1618 1.2707 -4.1794 -0.3606 35 FE2 1s -0.1257 -0.0593 0.0287 -0.3257 -0.1802 -0.1405 -0.0143 0.0756 -0.4063 -0.0617 36 FE2 2px 0.0192 -0.0255 0.0040 -0.0108 -0.0042 0.0317 -0.0208 0.0140 -0.0003 -0.0430 37 FE2 2px 0.0007 0.0090 0.0081 0.0036 0.0002 0.0040 -0.0057 0.0015 0.0004 -0.0136 38 FE2 2px 0.0199 -0.0447 -0.0248 -0.0216 -0.0051 0.0312 -0.0134 0.0150 -0.0033 -0.0219 39 FE2 2px -0.0120 0.3179 0.3344 0.1725 0.0302 0.0374 -0.1910 -0.1028 -0.0584 0.0823 40 FE2 2px -0.1853 -0.1654 -0.2885 -0.0950 -0.0221 0.1193 0.0061 -0.2076 0.1425 0.0490 41 FE2 2pz -0.0042 0.0052 0.0041 -0.0164 -0.0724 -0.0031 -0.0039 -0.0178 0.0469 -0.0229 42 FE2 2pz 0.0004 -0.0027 -0.0022 0.0068 -0.0100 0.0059 0.0096 -0.0053 0.0045 -0.0094 43 FE2 2pz -0.0035 0.0131 0.0114 -0.0365 -0.0578 -0.0218 -0.0380 -0.0065 0.0561 -0.0028 44 FE2 2pz 0.0196 -0.2433 -0.0477 0.2867 0.6096 0.3814 0.4520 -0.0280 0.0511 -0.1144 45 FE2 2pz -0.4252 -0.0247 0.2498 -1.3335 -0.3609 -0.1711 0.3580 0.0322 -1.4010 -0.5048 46 FE2 3d0 -0.0017 0.0002 0.0016 -0.0053 0.0092 0.0017 0.0009 -0.0004 0.0059 -0.0015 47 FE2 3d0 0.0033 -0.0033 -0.0058 0.0165 -0.0398 -0.0107 0.0015 0.0020 -0.0797 0.0032 48 FE2 3d0 0.1262 -0.2748 -0.1030 0.6790 -0.0495 0.2441 -0.1909 -0.1036 2.5459 0.0148 49 FE2 3d1+ 0.0161 0.0005 0.0150 0.0019 -0.0008 -0.0008 0.0016 0.0048 0.0018 -0.0003 50 FE2 3d1+ -0.1047 0.0142 -0.0827 -0.0049 0.0094 -0.0045 -0.0201 -0.0620 -0.0140 -0.0075 51 FE2 3d1+ 0.0200 -0.2543 0.6923 -0.0708 -0.1934 0.4449 0.0458 0.8997 -0.0142 0.5087 52 FE2 3d2+ 0.0121 -0.0082 0.0109 0.0024 0.0009 -0.0012 -0.0019 -0.0003 0.0014 -0.0057 53 FE2 3d2+ -0.0799 0.0369 -0.0577 -0.0183 -0.0080 0.0297 -0.0042 0.0165 -0.0117 0.0401 54 FE2 3d2+ 0.2639 0.2681 0.1291 0.2872 0.2063 -0.8934 0.2707 -1.0458 0.1411 -0.3237 55 FE2 4f0 -0.0013 -0.0013 -0.0010 -0.0002 -0.0052 -0.0009 -0.0007 -0.0003 0.0028 -0.0003 56 FE2 4f1+ 0.0072 0.0134 0.0036 0.0057 0.0015 -0.0064 -0.0021 -0.0062 -0.0005 -0.0042 57 FE2 4f2+ -0.0060 -0.0075 0.0101 -0.0002 -0.0019 -0.0003 0.0037 0.0064 0.0002 0.0011 58 FE2 4f3+ -0.0002 0.0001 0.0003 -0.0014 -0.0007 -0.0024 -0.0040 0.0006 0.0069 0.0007 59 H1 1s 0.4282 0.0314 -0.0309 0.0613 0.1555 0.2918 -0.1120 -0.0628 -0.0775 -0.0911 60 H1 1s -1.7622 -0.2062 0.1722 -0.3069 -0.8452 -1.5294 0.7273 0.2943 0.4420 0.5440 61 H23 1s -0.3876 -0.0653 -0.0030 0.0847 0.2541 -0.0620 0.4563 -0.0180 0.0558 0.0470 62 H23 1s 1.5735 0.2446 0.0242 -0.4796 -1.3931 0.4890 -2.4022 0.0441 -0.4299 -0.3540 63 O1 1s -0.0030 0.0096 0.0068 0.0010 0.0050 0.1072 -0.2837 0.0103 0.0432 0.0775 64 O1 1s 0.2196 0.0718 -0.0042 0.0332 0.1125 0.5666 -0.8698 -0.0441 0.0158 0.1253 65 O1 2px 0.0369 0.0017 0.0043 -0.0009 -0.0092 -0.0162 -0.0066 0.0045 0.0105 0.0125 66 O1 2px -0.0575 0.0328 -0.0447 0.0394 0.1380 0.1857 -0.0064 -0.0433 -0.0931 -0.1208 67 O1 2px 1.9340 0.2746 -0.1541 0.3384 0.9574 1.6634 -1.1473 -0.2078 -0.3874 -0.4183 68 O1 2pz 0.0126 -0.0028 -0.0154 -0.0199 0.0031 0.0058 0.0033 0.0263 0.0085 -0.0315 69 O1 2pz -0.0603 0.0181 0.0986 0.1436 -0.0306 -0.0349 -0.0292 -0.1662 -0.1158 0.2521 70 O1 2pz -0.0769 0.2651 0.3077 -1.1961 0.4830 -0.7027 -0.5807 -0.2182 -1.3865 -0.9078 71 O1 3d0 0.0154 -0.0346 0.0167 -0.0125 -0.0083 0.0351 -0.0194 -0.0083 -0.0067 0.0033 72 O1 3d1+ -0.0083 0.0043 0.0027 -0.0009 -0.0024 -0.0096 0.0021 -0.0068 0.0037 -0.0054 73 O1 3d2+ 0.0007 -0.0200 0.0091 -0.0127 -0.0240 -0.0027 -0.0053 0.0006 0.0017 0.0034 74 O23 1s 0.0155 -0.0116 -0.0198 0.0670 0.0470 -0.3661 -0.1044 0.1173 0.2220 0.0795 75 O23 1s -0.1597 -0.0932 -0.0445 0.2203 0.3009 -1.0162 0.1856 0.2899 0.6200 0.2358 76 O23 2px -0.0229 -0.0293 0.0114 -0.0002 0.0101 -0.0072 0.0239 -0.0015 -0.0007 -0.0082 77 O23 2px 0.1369 0.1940 -0.0764 0.0006 -0.1230 -0.0098 -0.2142 0.0152 -0.0066 0.0162 78 O23 2px 1.3213 0.0264 0.1127 -0.2482 -0.6873 0.1107 -0.7660 0.1156 -0.2383 -0.4276 79 O23 2py 0.0582 0.0342 -0.0080 0.0090 0.0148 0.0163 0.0364 -0.0049 -0.0084 0.0036 80 O23 2py -0.1717 -0.1545 0.0448 -0.0939 -0.2122 -0.0505 -0.3682 0.0291 0.0040 -0.0521 81 O23 2py 1.1679 0.3104 0.0044 -0.5333 -1.4095 1.0653 -2.0863 -0.1990 -0.7658 -0.4118 82 O23 2pz -0.0127 0.0120 0.0314 -0.0371 0.0035 0.0123 0.0069 -0.0289 0.0156 0.0156 83 O23 2pz 0.0701 -0.0682 -0.2203 0.2521 -0.0446 -0.0775 -0.0240 0.2114 -0.1942 -0.0942 84 O23 2pz -0.5912 0.5603 0.6343 -2.8857 0.5669 -0.8184 -0.4584 1.0510 -2.9425 0.7313 85 O23 3d2- 0.0075 0.0383 -0.0087 -0.0073 -0.0393 -0.0133 -0.0206 0.0023 -0.0025 -0.0030 86 O23 3d1- -0.0135 -0.0060 0.0039 0.0062 0.0091 -0.0289 -0.0061 -0.0344 -0.0184 -0.0147 87 O23 3d0 -0.0179 0.0399 -0.0163 0.0084 -0.0049 -0.0318 0.0274 0.0061 0.0023 -0.0029 88 O23 3d1+ -0.0011 -0.0028 -0.0014 -0.0126 -0.0075 0.0242 0.0115 0.0611 -0.0010 0.0243 89 O23 3d2+ 0.0306 0.0194 -0.0042 0.0133 0.0273 0.0118 0.0020 0.0005 0.0023 0.0044 90 N12 1s 0.5437 -0.0337 -0.2002 -1.0389 -0.1654 -0.1604 0.4246 -0.1136 -0.0176 -0.0911 91 N12 2px 0.1159 0.2295 -0.1511 0.0534 0.0499 -0.0907 0.1883 0.4628 0.0759 -0.5060 92 N12 2px -0.2240 -0.4295 0.2074 -0.3086 -0.0624 -0.0497 -0.5234 -1.3348 -0.3943 1.0885 93 N12 2py -0.0754 -0.2741 0.1441 -0.2008 0.0036 0.1608 0.1091 -0.4349 0.0824 -0.1165 94 N12 2py 0.2245 0.5415 -0.2768 -0.0454 -0.1009 -0.5301 -0.2721 1.3529 -0.5202 0.3449 95 N12 2pz 0.1366 0.2020 -0.1161 -0.1053 -0.1515 -0.2556 -0.2352 0.2353 -0.1706 0.4673 96 N12 2pz -0.1191 -0.4314 0.1913 -0.2172 0.1174 0.7924 0.9080 -0.8751 0.6401 -1.4616 97 N3 1s -0.3840 0.6869 0.3982 -0.1839 -0.0047 0.4001 -0.0325 0.0691 0.0028 -0.0225 98 N3 2px -0.1654 -0.1659 0.0825 0.0181 -0.0205 -0.2456 -0.2460 -0.0203 -0.1603 -0.2923 99 N3 2px 0.4383 0.2026 -0.2889 0.1248 0.0820 0.6436 0.7167 0.1305 0.5997 0.6283 100 N3 2pz -0.1203 0.0428 0.1057 -0.0124 -0.0072 -0.0627 -0.1650 -0.0055 -0.0685 -0.1225 101 N3 2pz -0.0169 0.0786 0.0535 -0.1605 -0.1233 0.4062 0.5490 0.0863 0.2470 0.1400 102 N45 1s 0.4364 -0.0854 0.5586 0.6496 -0.7745 0.0211 0.4303 0.0050 -0.1050 0.0095 103 N45 2px 0.0636 0.2914 -0.1088 0.1299 0.0375 -0.2296 0.1515 -0.4086 -0.1781 0.1265 104 N45 2px -0.1029 -0.5809 0.3519 -0.1305 -0.2569 0.6651 -0.2881 1.2250 0.6427 -0.1806 105 N45 2py -0.0800 -0.3285 0.1337 -0.0062 -0.1371 0.2578 0.1469 0.2961 -0.2992 0.0325 106 N45 2py 0.2896 0.5740 -0.1974 0.3493 0.1197 -0.6434 -0.2263 -0.9807 1.1425 -0.1714 107 N45 2pz -0.1773 -0.1992 -0.0748 -0.0924 0.1718 0.1930 0.2312 0.0910 -0.5239 0.1015 108 N45 2pz 0.2468 0.2795 -0.0207 0.0657 0.0621 -0.4764 -0.7603 -0.2541 1.8463 -0.2226 109 N6 1s -0.3310 0.0847 -0.7556 0.1480 -0.3527 0.2797 -0.0439 -0.1514 -0.0494 -0.0700 110 N6 2px -0.0242 -0.1408 0.1123 -0.0761 0.0198 -0.0012 -0.0382 0.0808 0.1473 0.1213 111 N6 2px 0.1177 0.2767 0.0059 0.0588 0.0958 -0.1506 0.1032 -0.1787 -0.5958 -0.2839 112 N6 2pz 0.1185 0.1863 0.0441 0.0759 0.1273 -0.0782 0.1093 -0.1155 -0.2394 -0.1415 113 N6 2pz -0.1050 -0.3330 0.1498 -0.1642 -0.0906 0.1566 -0.3556 0.4519 0.8588 0.4262 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 -0.0449 -0.0060 0.0020 -0.0055 -0.0123 -0.0046 0.0258 -0.1798 0.7932 2 FE1 1s 0.0006 0.0507 -0.0066 -0.0068 -0.0394 -0.0015 -0.0144 0.0200 -0.1733 0.8073 3 FE1 1s 0.0013 -0.1605 0.0052 0.0170 0.0746 -0.0106 0.0151 -0.0052 0.1019 -0.4971 4 FE1 1s -0.2275 1.4316 -0.0341 -0.0940 -0.2395 0.0471 0.0303 -0.1568 0.3339 0.3988 5 FE1 1s -0.1655 -0.1863 0.9360 0.2894 -1.2738 -0.1851 0.4802 1.5172 -8.3704 0.2890 6 FE1 1s 0.0508 -0.0913 0.1262 0.0521 -0.0719 -0.0213 0.1444 0.1409 -0.8844 0.0573 7 FE1 2px -0.0016 -0.0122 -0.3972 0.1162 -0.0707 1.0462 0.5046 0.1417 0.0251 0.0016 8 FE1 2px 0.0047 -0.0059 -0.2675 0.0780 -0.0480 0.7213 0.3488 0.1096 0.0202 0.0012 9 FE1 2px -0.0179 0.0017 0.1531 -0.0417 0.0271 -0.4319 -0.2101 -0.0921 -0.0168 -0.0007 10 FE1 2px 0.1416 -0.1346 0.5804 -0.0002 -0.0345 0.5196 0.3224 0.2576 0.1081 -0.0039 11 FE1 2px -0.0714 0.3959 -1.1063 0.5072 0.0914 -0.5939 -0.3467 3.2633 0.3048 -0.0495 12 FE1 2pz -0.0001 0.0255 -0.0233 0.2024 1.1309 -0.1612 0.4403 -0.0612 0.0692 -0.0097 13 FE1 2pz 0.0005 0.0066 -0.0167 0.1392 0.7830 -0.1130 0.3086 -0.0459 0.0556 -0.0142 14 FE1 2pz -0.0021 0.0177 0.0116 -0.0843 -0.4826 0.0689 -0.1905 0.0348 -0.0511 0.0251 15 FE1 2pz 0.1354 -0.2804 0.0206 0.1418 0.7657 0.0586 0.0134 -0.0730 0.1972 -0.0097 16 FE1 2pz 0.0512 -0.8251 -0.4580 -0.1783 0.2035 0.0219 -0.4099 -0.5333 3.9527 -0.2285 17 FE1 3d0 -0.0019 0.0033 0.0010 0.0008 0.0045 0.0008 0.0004 -0.0009 0.0005 0.0021 18 FE1 3d0 0.0206 -0.0564 -0.0097 -0.0071 -0.0339 -0.0207 0.0251 0.0113 -0.0089 -0.0286 19 FE1 3d0 -0.3907 1.1274 -0.0043 -0.0763 -0.1924 0.0919 -0.0704 -0.2434 0.1979 0.0292 20 FE1 3d1+ 0.0023 0.0031 -0.0034 -0.0030 0.0010 -0.0013 -0.0010 0.0039 0.0003 0.0001 21 FE1 3d1+ -0.0318 -0.0343 0.0040 0.0216 -0.0067 0.0060 0.0043 -0.0261 -0.0045 -0.0011 22 FE1 3d1+ 0.3509 0.0938 0.0723 -0.0133 -0.0031 -0.0700 -0.0389 -0.6297 -0.0720 0.0088 23 FE1 3d2+ 0.0034 -0.0014 -0.0007 -0.0009 0.0002 0.0003 0.0001 -0.0036 -0.0013 0.0000 24 FE1 3d2+ -0.0259 0.0163 0.0129 -0.0032 -0.0009 -0.0005 0.0004 0.0126 0.0091 0.0006 25 FE1 3d2+ 0.4834 0.1357 -0.4310 0.1342 0.0475 -0.0830 -0.0627 0.7964 0.0006 -0.0125 26 FE1 4f0 -0.0004 0.0013 0.0003 0.0012 0.0050 0.0012 -0.0036 0.0004 0.0019 0.0051 27 FE1 4f1+ -0.0011 -0.0013 0.0039 -0.0023 0.0001 0.0007 0.0004 -0.0001 -0.0004 -0.0001 28 FE1 4f2+ 0.0009 0.0031 -0.0008 0.0023 -0.0001 -0.0021 -0.0011 0.0037 0.0005 0.0000 29 FE1 4f3+ -0.0008 -0.0019 -0.0009 -0.0007 -0.0031 0.0000 -0.0016 0.0000 0.0021 0.0022 30 FE2 1s 0.0060 -0.0460 -0.0097 0.0014 0.0110 -0.0012 -0.0115 0.0166 0.1316 1.5243 31 FE2 1s -0.0160 0.0373 0.0029 0.0065 0.0219 0.0194 -0.0415 0.0132 0.1249 1.5751 32 FE2 1s 0.0406 -0.1301 -0.0179 -0.0122 -0.0370 -0.0399 0.0658 -0.0032 -0.0727 -1.0005 33 FE2 1s -0.1851 1.2218 0.1426 0.0739 0.1584 0.1256 -0.1205 0.0469 -0.3198 0.9360 34 FE2 1s -0.0454 0.5278 -0.9386 -0.3018 1.1134 0.3054 -0.8737 -1.4449 8.7066 -0.7549 35 FE2 1s 0.0307 -0.1102 -0.0719 -0.0450 0.1102 0.0061 -0.0201 -0.2131 0.5900 0.0043 36 FE2 2px -0.0894 -0.0161 -0.1794 1.1631 -0.2310 -0.1520 -0.0454 -0.2896 -0.0016 0.0017 37 FE2 2px -0.0258 -0.0047 -0.1259 0.7955 -0.1590 -0.1083 -0.0336 -0.2180 -0.0018 0.0015 38 FE2 2px -0.0578 -0.0109 0.0856 -0.4646 0.0946 0.0745 0.0265 0.1662 0.0032 -0.0014 39 FE2 2px 0.5346 0.0771 0.5037 0.3540 -0.1133 -0.0471 0.0308 -0.6247 0.0253 0.0111 40 FE2 2px -0.1274 0.0038 -2.4282 -0.8993 0.1353 -0.3544 -0.4502 -2.3658 -0.5424 0.0276 41 FE2 2pz 0.0167 -0.0166 0.0897 0.1306 0.4486 0.5396 -1.0127 -0.0142 0.0583 0.0041 42 FE2 2pz 0.0054 -0.0006 0.0613 0.0898 0.3087 0.3760 -0.7067 -0.0109 0.0483 0.0151 43 FE2 2pz 0.0082 -0.0241 -0.0366 -0.0545 -0.1909 -0.2343 0.4406 0.0101 -0.0477 -0.0421 44 FE2 2pz -0.0307 0.3078 0.0700 0.1239 0.5267 0.2974 -0.5119 -0.0287 0.1954 0.2855 45 FE2 2pz -0.1014 0.7496 -0.3407 -0.1774 0.3144 -0.0038 -0.0534 -0.6951 3.9822 -0.0475 46 FE2 3d0 0.0001 0.0026 -0.0007 -0.0007 -0.0027 -0.0017 0.0024 0.0006 -0.0012 -0.0038 47 FE2 3d0 0.0013 -0.0417 -0.0032 0.0079 0.0447 0.0036 -0.0016 -0.0036 0.0045 0.0069 48 FE2 3d0 0.0239 0.6734 0.1889 0.0584 0.0251 0.0985 -0.1661 0.0679 -0.0245 0.2355 49 FE2 3d1+ -0.0045 -0.0004 0.0014 0.0015 -0.0003 0.0031 0.0018 0.0012 0.0001 0.0001 50 FE2 3d1+ 0.0356 0.0022 0.0005 -0.0180 0.0024 -0.0199 -0.0110 -0.0211 -0.0005 0.0000 51 FE2 3d1+ 0.3707 0.2050 -0.4784 -0.0460 0.0224 -0.1978 -0.1499 -0.5019 -0.0940 0.0063 52 FE2 3d2+ -0.0021 -0.0005 0.0028 0.0017 -0.0005 0.0002 0.0003 0.0028 -0.0003 0.0000 53 FE2 3d2+ 0.0151 0.0089 -0.0101 -0.0136 0.0039 -0.0057 -0.0039 -0.0115 0.0027 0.0001 54 FE2 3d2+ 0.1817 -0.1158 -0.5976 -0.1053 -0.0147 -0.0891 -0.1047 -0.6430 -0.1465 0.0077 55 FE2 4f0 0.0013 -0.0022 0.0003 0.0009 0.0045 -0.0002 0.0011 -0.0005 0.0021 -0.0032 56 FE2 4f1+ -0.0017 -0.0002 0.0027 0.0008 -0.0003 -0.0013 -0.0005 -0.0015 0.0003 0.0001 57 FE2 4f2+ 0.0026 0.0013 0.0009 0.0022 -0.0003 -0.0019 -0.0007 0.0020 0.0008 0.0000 58 FE2 4f3+ 0.0008 -0.0011 0.0003 0.0004 0.0009 0.0014 -0.0028 0.0004 -0.0019 0.0038 59 H1 1s 0.1011 0.2530 0.0608 0.0241 -0.0195 0.0338 0.0011 -0.0126 0.0109 0.0031 60 H1 1s -0.5917 -1.5882 -1.0905 -0.0451 0.1359 -0.2940 -0.0750 0.2515 -0.1445 -0.1514 61 H23 1s -0.2293 0.3967 -0.0183 -0.0275 -0.0144 0.0092 -0.0424 -0.0193 0.0099 0.0054 62 H23 1s 1.4117 -2.6683 0.8032 0.0711 0.1014 -0.0241 0.3941 -0.0272 -0.0114 -0.2843 63 O1 1s -0.1376 0.0706 0.2085 -0.0066 -0.0049 0.0313 0.0350 -0.0383 0.0191 -0.0477 64 O1 1s -0.3395 0.3761 0.7568 -0.0514 -0.0016 0.0785 0.1400 -0.1341 0.0747 -0.1319 65 O1 2px -0.0087 -0.0246 -0.0145 0.0223 -0.0055 0.0141 0.0028 0.0019 -0.0010 -0.0145 66 O1 2px 0.1020 0.3125 0.1428 -0.0614 -0.0225 0.0162 -0.0508 -0.0332 0.0198 0.1479 67 O1 2px 0.5414 1.5093 2.9190 0.2301 -0.2734 0.7911 0.4245 -0.6920 0.3323 0.2105 68 O1 2pz -0.0112 -0.0031 0.0062 0.0024 0.0048 0.0035 0.0010 0.0064 -0.0013 -0.0027 69 O1 2pz 0.0897 0.0286 -0.0169 0.0430 0.0132 -0.0581 -0.0466 -0.0617 0.0381 0.0307 70 O1 2pz -0.4952 0.0031 -0.3535 -0.3354 0.0946 0.0761 -0.0707 -1.7152 0.2471 -0.0887 71 O1 3d0 -0.0097 0.0091 -0.0011 -0.0004 -0.0039 0.0030 -0.0093 0.0023 0.0003 0.0022 72 O1 3d1+ -0.0002 0.0010 0.0045 0.0059 -0.0051 -0.0028 0.0025 0.0277 0.0005 -0.0069 73 O1 3d2+ 0.0035 -0.0243 0.0012 0.0045 -0.0001 0.0023 0.0041 -0.0012 -0.0007 -0.0093 74 O23 1s 0.0843 0.2054 -0.1782 0.0068 0.0017 -0.0253 -0.0194 -0.0003 -0.0139 -0.0968 75 O23 1s 0.1006 0.8586 -0.6578 0.0541 0.0218 -0.0900 -0.0082 0.0035 -0.0297 -0.2712 76 O23 2px 0.0047 0.0196 0.0128 0.0133 -0.0033 0.0128 0.0117 -0.0085 -0.0010 0.0147 77 O23 2px 0.0334 -0.2494 -0.1350 -0.0571 0.0498 -0.1074 0.0025 0.0610 -0.0025 -0.1478 78 O23 2px 1.4922 -1.6862 2.6726 0.2962 -0.0743 0.5716 0.7583 -0.6196 0.0410 -0.1754 79 O23 2py -0.0276 0.0302 -0.0216 0.0181 -0.0002 0.0061 0.0097 0.0043 -0.0034 0.0249 80 O23 2py 0.2836 -0.4335 0.1735 -0.0271 0.0426 -0.0416 0.1095 -0.0358 0.0212 -0.2525 81 O23 2py 0.7959 -2.5452 1.4895 0.1337 0.0857 0.1453 0.6094 -0.1772 0.0190 -0.3243 82 O23 2pz 0.0239 0.0017 -0.0067 0.0011 0.0100 -0.0017 -0.0041 -0.0040 -0.0024 -0.0053 83 O23 2pz -0.1850 -0.0293 0.0174 -0.0361 0.0476 0.0804 0.0071 0.0263 0.0718 0.0609 84 O23 2pz 0.4341 0.6663 0.0308 0.2413 0.2703 0.0696 -0.0321 1.2007 1.1364 -0.2456 85 O23 3d2- 0.0068 -0.0439 0.0185 -0.0065 0.0041 -0.0046 0.0037 0.0004 -0.0028 -0.0159 86 O23 3d1- -0.0056 0.0040 0.0075 0.0016 0.0083 0.0097 0.0004 0.0161 0.0090 0.0114 87 O23 3d0 0.0058 0.0135 0.0069 -0.0006 -0.0084 0.0105 -0.0150 -0.0043 0.0012 0.0047 88 O23 3d1+ 0.0089 0.0076 0.0003 0.0151 0.0056 -0.0121 -0.0082 0.0195 0.0042 0.0063 89 O23 3d2+ -0.0093 0.0150 0.0405 -0.0029 -0.0012 0.0055 0.0027 -0.0061 -0.0006 0.0093 90 N12 1s -0.0295 0.0412 -0.0464 0.0031 -0.0350 -0.0276 -0.0286 0.1423 0.1579 -0.0053 91 N12 2px 0.2512 0.0048 -0.1195 0.0209 0.0035 0.0010 -0.0003 0.1158 0.0117 -0.0002 92 N12 2px -0.7219 0.0284 0.6091 -0.0901 0.0212 0.0998 0.0688 -0.6456 -0.0275 0.0309 93 N12 2py -0.0268 -0.0975 0.0238 -0.0035 0.0047 -0.0040 0.0114 0.0197 0.0193 0.0021 94 N12 2py 0.1375 0.4636 -0.0646 0.0155 0.0846 0.0959 0.0052 -0.1619 -0.0661 0.0410 95 N12 2pz -0.1489 0.1162 -0.0221 0.0080 0.0167 -0.0143 -0.0207 0.0072 0.0960 0.0016 96 N12 2pz 0.3977 -0.4507 0.2086 -0.0279 0.0403 0.1247 0.1840 -0.1483 -0.5582 0.0263 97 N3 1s 0.0455 -0.0246 0.0178 -0.0280 -0.0333 0.0252 0.0016 -0.1598 0.0835 -0.0024 98 N3 2px 0.0562 0.1233 -0.0308 0.0004 -0.0125 0.0274 0.0040 0.0306 0.0051 0.0004 99 N3 2px -0.0289 -0.4455 0.2216 -0.0319 -0.0505 0.0238 0.0505 -0.2620 -0.0152 -0.0280 100 N3 2pz 0.0417 0.0168 0.0120 -0.0151 -0.0074 0.0193 0.0041 -0.0703 0.0555 0.0002 101 N3 2pz 0.0274 -0.0144 -0.1488 0.0958 0.0718 -0.1515 -0.0321 0.4085 -0.2766 0.0086 102 N45 1s 0.0381 0.0829 -0.0770 -0.0348 0.0288 0.0000 -0.0461 -0.1004 -0.1811 0.0163 103 N45 2px 0.5162 0.0367 -0.1407 0.0089 -0.0037 -0.0286 -0.0191 -0.0951 -0.0314 0.0032 104 N45 2px -1.1468 0.0152 0.7425 0.0402 -0.0432 0.1138 0.1486 0.4196 0.1699 0.0484 105 N45 2py -0.0266 -0.0303 0.0143 -0.0006 0.0107 -0.0064 0.0053 0.0031 -0.0332 0.0034 106 N45 2py 0.1162 0.1608 0.0730 0.0749 -0.1256 -0.0077 0.0606 0.0278 0.1477 0.0910 107 N45 2pz 0.2764 -0.0154 0.0144 0.0213 0.0185 0.0018 -0.0152 0.0087 0.0783 -0.0041 108 N45 2pz -0.6253 0.1004 -0.1583 -0.1285 -0.0116 0.0443 -0.0745 -0.0895 -0.5055 -0.0269 109 N6 1s -0.0305 0.0317 0.1261 0.0588 0.0002 0.0356 0.0150 0.1190 -0.0570 0.0066 110 N6 2px 0.2397 0.0765 -0.0555 0.0021 -0.0034 -0.0182 -0.0191 -0.0421 0.0127 -0.0018 111 N6 2px -0.4843 -0.2578 0.3795 0.1036 0.0260 0.1033 0.0621 0.1998 -0.0167 -0.0537 112 N6 2pz -0.3149 -0.1018 -0.0429 -0.0254 0.0144 0.0101 -0.0106 -0.0319 0.0243 -0.0018 113 N6 2pz 0.7750 0.3040 0.3260 0.1845 -0.0435 0.0058 0.0053 0.2204 -0.1597 -0.0156 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5182 0.0131 0.0693 2 FE1 1s -1.5859 0.0180 0.0895 3 FE1 1s 1.0316 -0.0235 -0.0825 4 FE1 1s -1.0956 0.0218 0.4254 5 FE1 1s 2.0655 3.8534 -6.9447 6 FE1 1s -0.0979 0.2450 -5.0753 7 FE1 2px -0.0063 -0.0034 0.0028 8 FE1 2px -0.0053 -0.0031 0.0023 9 FE1 2px 0.0047 0.0037 -0.0020 10 FE1 2px -0.0158 -0.0049 0.0261 11 FE1 2px -0.0177 -0.2205 -0.0087 12 FE1 2pz -0.0048 -0.0325 0.0032 13 FE1 2pz 0.0069 -0.0269 0.0031 14 FE1 2pz -0.0365 0.0254 -0.0052 15 FE1 2pz 0.4670 -0.0427 0.1303 16 FE1 2pz -0.5160 -1.5134 3.9010 17 FE1 3d0 0.0099 0.0006 -0.0008 18 FE1 3d0 -0.0537 -0.0105 0.0013 19 FE1 3d0 -0.3923 0.1327 0.2302 20 FE1 3d1+ -0.0002 -0.0003 0.0000 21 FE1 3d1+ 0.0026 0.0014 0.0010 22 FE1 3d1+ 0.0058 0.0569 -0.0100 23 FE1 3d2+ 0.0001 0.0004 -0.0006 24 FE1 3d2+ -0.0015 -0.0027 0.0035 25 FE1 3d2+ 0.0011 -0.0179 -0.0334 26 FE1 4f0 0.0012 -0.0013 -0.0003 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ -0.0001 -0.0001 -0.0001 29 FE1 4f3+ -0.0037 -0.0016 0.0006 30 FE2 1s 0.7943 0.0147 -0.0259 31 FE2 1s 0.8418 0.0210 -0.0384 32 FE2 1s -0.5624 -0.0256 0.0413 33 FE2 1s 0.6640 0.2566 -0.3521 34 FE2 1s -1.9446 -1.8790 7.3648 35 FE2 1s 0.1026 -2.1547 4.6533 36 FE2 2px 0.0008 0.0046 0.0029 37 FE2 2px 0.0007 0.0041 0.0024 38 FE2 2px -0.0008 -0.0044 -0.0016 39 FE2 2px -0.0040 0.0447 0.0117 40 FE2 2px 0.0503 0.0759 -0.0337 41 FE2 2pz -0.0095 0.0101 0.0088 42 FE2 2pz -0.0025 0.0073 0.0082 43 FE2 2pz -0.0150 -0.0029 -0.0117 44 FE2 2pz 0.3726 -0.1103 0.1257 45 FE2 2pz -0.5771 -1.4341 3.9264 46 FE2 3d0 -0.0091 -0.0003 0.0018 47 FE2 3d0 0.0598 -0.0074 -0.0108 48 FE2 3d0 0.2960 0.2167 -0.1108 49 FE2 3d1+ 0.0000 0.0008 -0.0005 50 FE2 3d1+ 0.0001 -0.0037 0.0025 51 FE2 3d1+ 0.0054 0.0364 -0.0078 52 FE2 3d2+ 0.0002 0.0003 -0.0005 53 FE2 3d2+ -0.0013 -0.0011 0.0031 54 FE2 3d2+ 0.0202 0.0076 -0.0204 55 FE2 4f0 0.0038 0.0003 0.0003 56 FE2 4f1+ 0.0000 0.0001 0.0001 57 FE2 4f2+ -0.0001 -0.0001 0.0001 58 FE2 4f3+ 0.0016 -0.0008 -0.0006 59 H1 1s -0.0027 0.0080 -0.0001 60 H1 1s 0.0688 -0.1399 -0.0473 61 H23 1s -0.0027 0.0134 -0.0031 62 H23 1s 0.0862 -0.2088 -0.0261 63 O1 1s 0.0144 -0.0232 -0.0018 64 O1 1s 0.0364 -0.0408 0.0009 65 O1 2px 0.0051 0.0044 -0.0006 66 O1 2px -0.0519 -0.0086 0.0106 67 O1 2px -0.1073 0.4264 0.1340 68 O1 2pz -0.0087 0.0006 0.0024 69 O1 2pz 0.0968 -0.0062 -0.0142 70 O1 2pz -0.3649 -0.1209 0.5790 71 O1 3d0 -0.0008 -0.0013 -0.0004 72 O1 3d1+ -0.0215 0.0009 -0.0023 73 O1 3d2+ 0.0031 -0.0013 -0.0006 74 O23 1s 0.0337 -0.0592 -0.0177 75 O23 1s 0.0921 -0.1276 -0.0464 76 O23 2px -0.0048 -0.0030 -0.0008 77 O23 2px 0.0486 0.0000 -0.0004 78 O23 2px 0.0462 -0.2181 -0.0796 79 O23 2py -0.0076 -0.0071 -0.0004 80 O23 2py 0.0766 0.0167 -0.0020 81 O23 2py 0.0925 -0.5428 -0.0775 82 O23 2pz -0.0170 0.0012 0.0049 83 O23 2pz 0.1892 -0.0135 -0.0302 84 O23 2pz -0.7814 -0.4344 1.1709 85 O23 3d2- 0.0058 -0.0024 -0.0018 86 O23 3d1- 0.0360 -0.0051 0.0044 87 O23 3d0 -0.0016 -0.0017 -0.0004 88 O23 3d1+ 0.0206 -0.0016 0.0015 89 O23 3d2+ -0.0026 0.0038 -0.0008 90 N12 1s -0.0406 -0.1108 -0.0059 91 N12 2px -0.0053 -0.0261 -0.0184 92 N12 2px -0.0501 0.1523 0.1259 93 N12 2py -0.0047 -0.0388 -0.0276 94 N12 2py -0.0995 0.2317 0.1758 95 N12 2pz -0.0108 -0.0425 0.0103 96 N12 2pz 0.0102 0.2116 -0.1616 97 N3 1s -0.0200 -0.0516 0.0071 98 N3 2px -0.0037 0.0153 0.0110 99 N3 2px 0.0761 -0.0898 -0.0917 100 N3 2pz -0.0090 -0.0258 0.0074 101 N3 2pz 0.0134 0.1040 -0.0952 102 N45 1s 0.0383 -0.0557 -0.0233 103 N45 2px 0.0035 -0.0237 0.0049 104 N45 2px 0.0186 0.1488 -0.0318 105 N45 2py 0.0029 -0.0369 0.0114 106 N45 2py 0.0562 0.2298 -0.0720 107 N45 2pz -0.0094 0.0063 0.0145 108 N45 2pz 0.0315 0.0345 -0.1744 109 N6 1s 0.0162 -0.0305 -0.0120 110 N6 2px -0.0020 0.0243 -0.0074 111 N6 2px -0.0344 -0.1431 0.0468 112 N6 2pz -0.0025 -0.0013 0.0100 113 N6 2pz 0.0038 0.0306 -0.0907 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9894 1.9879 1.9872 1.9852 1.9735 1.9706 1.9704 1.9662 1.0223 1 FE1 2py 0.0676 0.0336 -0.0054 0.0805 -0.0003 -0.0074 0.0041 0.0129 -0.0061 0.0003 2 FE1 2py 0.4443 0.2214 -0.0358 0.5354 -0.0022 -0.0509 0.0284 0.0887 -0.0421 0.0023 3 FE1 2py 0.2296 0.1134 -0.0024 0.3047 -0.0043 -0.0190 0.0132 0.0422 -0.0163 -0.0033 4 FE1 2py 0.0297 -0.0115 -0.0014 -0.0085 0.0341 0.0064 -0.0167 -0.0553 0.0742 -0.0248 5 FE1 2py 0.1326 0.0944 -0.0933 -0.1853 -0.0558 -0.0063 0.0027 0.0027 -0.0189 0.0236 6 FE1 3d2- 0.0107 0.0086 -0.0218 -0.0193 -0.0018 0.0177 0.0116 0.0442 -0.0228 0.1670 7 FE1 3d2- 0.0195 0.0131 -0.0230 -0.0282 -0.0045 0.0181 0.0068 0.0262 -0.0174 0.0581 8 FE1 3d2- 0.0367 -0.0071 -0.0527 -0.0399 0.0710 -0.0484 0.0033 0.0053 0.0069 0.0096 9 FE1 3d1- 0.0121 0.0155 -0.0303 -0.0275 -0.0026 -0.0306 0.0152 0.0477 -0.0139 -0.5975 10 FE1 3d1- 0.0264 0.0228 -0.0349 -0.0419 -0.0051 -0.0225 0.0083 0.0242 -0.0166 -0.1904 11 FE1 3d1- 0.1155 0.0850 -0.0758 -0.1664 -0.0656 0.0038 0.0115 0.0384 -0.0614 0.0618 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0015 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0004 -0.0019 0.0003 -0.0001 14 FE1 4f1- -0.0028 -0.0017 0.0007 -0.0034 0.0001 0.0009 -0.0004 -0.0013 -0.0008 0.0002 15 FE2 2py 0.0252 -0.0811 -0.0370 0.0103 -0.0626 -0.0078 0.0002 0.0010 0.0173 -0.0007 16 FE2 2py 0.1661 -0.5366 -0.2458 0.0687 -0.4211 -0.0540 0.0012 0.0068 0.1208 -0.0055 17 FE2 2py 0.0836 -0.2728 -0.1121 0.0361 -0.2244 -0.0173 0.0018 0.0044 0.0421 0.0035 18 FE2 2py 0.0461 -0.0191 -0.0177 -0.0431 0.0460 0.0371 0.0000 0.0312 -0.1414 0.0285 19 FE2 2py 0.0085 -0.1162 -0.0638 0.0447 0.2486 -0.0345 -0.0088 -0.0268 0.0139 -0.0230 20 FE2 3d2- 0.0014 -0.0099 -0.0199 0.0073 0.0394 0.0402 -0.0051 0.0084 0.0966 -0.2821 21 FE2 3d2- -0.0002 -0.0157 -0.0177 0.0099 0.0453 0.0283 -0.0032 0.0024 0.0597 -0.0730 22 FE2 3d2- 0.0640 0.0017 -0.0629 -0.0700 0.0541 0.0078 -0.0033 0.0125 0.0271 0.0097 23 FE2 3d1- 0.0033 0.0157 0.0373 -0.0078 -0.0621 0.0532 -0.0056 -0.0182 -0.1005 -0.5814 24 FE2 3d1- 0.0006 0.0258 0.0352 -0.0100 -0.0743 0.0353 -0.0014 -0.0052 -0.0580 -0.1306 25 FE2 3d1- 0.0295 0.0962 0.0218 -0.0779 -0.1826 0.0566 0.0002 0.0381 -0.0788 0.0638 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0019 -0.0005 0.0001 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0011 0.0022 0.0003 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0005 -0.0016 -0.0002 0.0006 29 H23 1s -0.0433 0.0332 -0.1464 0.0404 -0.0001 0.0806 -0.0727 -0.2729 -0.1476 -0.0020 30 H23 1s -0.0845 0.0113 0.0739 0.0935 -0.1155 0.0380 -0.0324 -0.1032 -0.0665 -0.0034 31 O1 2py 0.0271 -0.0165 0.0034 -0.0050 0.0105 0.4668 0.3569 0.0325 0.0631 0.0115 32 O1 2py 0.0135 -0.0120 0.0098 0.0054 -0.0019 0.3855 0.3028 0.0280 0.0570 0.0067 33 O1 2py -0.0824 0.0087 0.0938 0.0863 -0.1121 0.0960 0.0855 0.0078 0.0088 -0.0061 34 O1 3d2- -0.0009 0.0004 0.0002 -0.0001 -0.0001 0.0012 0.0039 0.0009 0.0010 -0.0005 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 -0.0023 -0.0020 -0.0001 -0.0005 0.0009 36 O23 1s 0.2659 -0.1803 0.5159 -0.1383 0.0430 -0.0225 -0.0207 -0.0824 -0.0534 -0.0056 37 O23 1s -0.3850 0.2261 -0.5392 0.2290 -0.1376 0.0898 0.0389 0.1774 0.0725 0.0203 38 O23 2px -0.0353 0.0197 0.0318 -0.0106 -0.0135 -0.4444 0.6637 0.0184 0.1371 -0.0140 39 O23 2px -0.0430 0.0218 0.0232 0.0020 -0.0276 -0.3626 0.5559 0.0175 0.1093 -0.0036 40 O23 2px 0.0140 0.0073 -0.0032 -0.0238 0.0034 -0.0880 0.1412 -0.0153 0.0233 0.0133 41 O23 2py -0.0106 0.0043 0.0530 -0.0259 -0.0049 0.0655 -0.2049 0.6600 0.2921 0.0028 42 O23 2py -0.0501 0.0184 0.0563 0.0153 -0.0576 0.0582 -0.1738 0.5582 0.2430 0.0100 43 O23 2py -0.1374 0.0161 0.1727 0.1345 -0.1952 0.0293 -0.0566 0.1258 0.0433 0.0103 44 O23 2pz -0.0387 -0.0721 -0.0463 0.0069 0.0266 -0.0305 0.1266 0.3717 -0.6919 0.0560 45 O23 2pz -0.0510 -0.0925 -0.0298 0.0406 0.0638 -0.0362 0.1049 0.2994 -0.5544 0.0500 46 O23 2pz 0.1067 0.1414 -0.0451 -0.1881 -0.2147 0.0529 0.0326 0.1097 -0.1326 0.0698 47 O23 3d2- -0.0095 0.0062 -0.0172 0.0051 -0.0021 0.0066 -0.0076 -0.0120 -0.0068 -0.0003 48 O23 3d1- -0.0015 -0.0053 0.0009 0.0019 0.0043 -0.0005 0.0010 -0.0050 -0.0015 -0.0035 49 O23 3d0 0.0006 -0.0005 0.0083 -0.0017 -0.0013 -0.0021 0.0026 0.0119 0.0127 0.0003 50 O23 3d1+ -0.0016 -0.0041 0.0002 0.0016 0.0028 0.0024 -0.0039 -0.0001 -0.0014 -0.0030 51 O23 3d2+ 0.0044 -0.0031 0.0102 -0.0031 0.0010 -0.0033 -0.0029 0.0116 0.0049 -0.0003 52 N12 1s 0.0739 0.0404 -0.0567 -0.0954 -0.0060 -0.0100 0.0022 0.0051 -0.0078 0.0090 53 N12 2px -0.1845 -0.0993 0.1419 0.2424 0.0123 0.0251 -0.0028 -0.0109 0.0167 -0.0229 54 N12 2px -0.1831 -0.0957 0.1477 0.2407 -0.0008 0.0328 -0.0095 -0.0130 0.0152 -0.0413 55 N12 2py -0.3142 -0.1691 0.2429 0.4136 0.0209 0.0416 -0.0106 -0.0214 0.0332 -0.0471 56 N12 2py -0.3980 -0.2135 0.3006 0.5211 0.0287 0.0471 -0.0078 -0.0202 0.0380 -0.0901 57 N12 2pz -0.2628 -0.1410 0.2021 0.3450 0.0172 0.0300 -0.0070 -0.0167 0.0237 -0.0415 58 N12 2pz -0.3085 -0.1729 0.2328 0.4100 0.0394 0.0347 -0.0113 -0.0284 0.0524 -0.0762 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0006 -0.0021 0.0021 -0.0036 60 N3 2py -0.0404 -0.0250 0.0217 0.0524 0.0165 -0.0040 -0.0008 0.0039 0.0046 -0.0089 61 N45 1s 0.0150 -0.0524 -0.0397 0.0080 0.1195 -0.0130 -0.0010 -0.0044 0.0157 -0.0108 62 N45 2px -0.0382 0.1285 0.0981 -0.0177 -0.3008 0.0318 0.0045 0.0079 -0.0321 0.0271 63 N45 2px -0.0523 0.1206 0.1077 0.0007 -0.2942 0.0192 0.0061 0.0067 -0.0393 0.0308 64 N45 2py -0.0654 0.2192 0.1677 -0.0306 -0.5149 0.0516 0.0028 0.0181 -0.0640 0.0522 65 N45 2py -0.0864 0.2870 0.2108 -0.0397 -0.6599 0.0613 0.0034 0.0251 -0.0651 0.0781 66 N45 2pz 0.0542 -0.1804 -0.1374 0.0246 0.4217 -0.0362 -0.0029 -0.0108 0.0476 -0.0436 67 N45 2pz 0.0397 -0.2034 -0.1387 0.0514 0.4654 -0.0766 -0.0034 -0.0383 0.0748 -0.0672 68 N6 2py 0.0005 -0.0020 -0.0013 0.0001 0.0039 -0.0017 0.0021 0.0008 -0.0039 0.0025 69 N6 2py 0.0030 0.0343 0.0093 -0.0193 -0.0656 0.0136 0.0000 0.0054 0.0037 0.0115 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0121 0.9921 0.9819 0.0215 0.0192 0.0182 0.0135 0.0092 0.0068 0.0062 1 FE1 2py 0.0003 -0.0009 -0.0011 0.0076 0.0084 0.0176 -0.0002 -0.0337 0.0095 -0.0332 2 FE1 2py 0.0024 -0.0063 -0.0079 0.0615 0.0696 0.1446 -0.0016 -0.2982 0.0867 -0.3108 3 FE1 2py -0.0051 0.0019 0.0027 -0.0202 -0.0067 -0.0347 0.0010 0.1745 -0.0716 0.2466 4 FE1 2py 0.0105 0.0407 0.0029 -0.0090 -0.1972 -0.3808 0.0075 0.3307 -0.0178 0.6022 5 FE1 2py 0.0254 -0.0371 -0.0278 0.0137 0.0267 0.0182 0.0027 0.0443 0.1237 -0.0774 6 FE1 3d2- -0.6019 0.6020 -0.1674 0.0814 -0.0159 -0.0247 -0.0042 0.1691 -0.1915 -0.3231 7 FE1 3d2- -0.1821 0.1758 -0.0544 -0.0625 -0.0085 0.0042 0.0036 -0.2228 0.2529 0.6254 8 FE1 3d2- 0.0445 0.0006 -0.0377 0.0800 0.0227 0.0428 -0.0050 -0.0520 0.1384 -0.0163 9 FE1 3d1- -0.1813 0.1825 0.5996 -0.0625 0.0357 -0.0282 0.0034 0.1080 0.3869 -0.2655 10 FE1 3d1- -0.0529 0.0493 0.1876 0.0279 -0.0584 0.0104 -0.0040 -0.1542 -0.6986 0.5773 11 FE1 3d1- 0.0271 -0.0878 -0.0315 -0.0474 0.1223 0.2073 -0.0027 -0.0611 -0.0673 -0.2869 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0098 -0.0001 -0.0001 -0.0001 13 FE1 4f2- -0.0004 0.0003 0.0001 0.0048 -0.0003 0.0013 -0.0001 0.0053 0.0031 -0.0030 14 FE1 4f1- -0.0001 -0.0002 -0.0001 -0.0025 0.0022 0.0058 0.0002 0.0019 0.0127 -0.0077 15 FE2 2py 0.0010 0.0016 -0.0014 0.0178 -0.0056 -0.0200 0.0001 -0.0316 0.0236 0.0141 16 FE2 2py 0.0073 0.0117 -0.0100 0.1437 -0.0452 -0.1636 0.0008 -0.2751 0.2129 0.1294 17 FE2 2py -0.0060 -0.0031 0.0032 -0.0390 0.0171 0.0411 0.0019 0.1697 -0.1618 -0.0984 18 FE2 2py 0.0025 -0.0512 0.0080 -0.3496 0.1141 0.5217 -0.0333 0.4203 -0.3739 -0.4133 19 FE2 2py 0.0331 0.0452 -0.0177 0.0672 -0.0295 0.0005 -0.0096 0.1212 0.0386 0.0142 20 FE2 3d2- -0.5791 -0.5783 -0.2773 0.0744 0.0205 0.1021 0.0012 0.1394 0.0478 0.2411 21 FE2 3d2- -0.1268 -0.1198 -0.0659 -0.0704 -0.0209 -0.0977 -0.0013 -0.2185 -0.1265 -0.4548 22 FE2 3d2- 0.0452 0.0066 -0.0237 -0.0524 -0.0021 -0.1275 -0.0166 -0.1220 0.0905 -0.1024 23 FE2 3d1- 0.2845 0.2820 -0.5765 0.0694 -0.0153 0.0122 -0.0034 -0.1094 -0.2549 -0.0723 24 FE2 3d1- 0.0568 0.0519 -0.1246 -0.0501 0.0208 -0.0144 0.0052 0.1934 0.5055 0.1804 25 FE2 3d1- -0.0391 -0.0937 0.0336 -0.2417 0.0669 0.2029 -0.0278 0.0270 -0.0862 -0.2627 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0104 0.0000 -0.0003 -0.0003 27 FE2 4f2- 0.0010 0.0008 0.0002 -0.0049 0.0000 -0.0022 0.0002 -0.0090 0.0001 -0.0038 28 FE2 4f1- -0.0004 -0.0001 0.0005 -0.0007 -0.0016 -0.0048 0.0002 0.0074 0.0126 -0.0044 29 H23 1s -0.0380 -0.0080 0.0428 -0.0432 -0.5354 0.2102 -0.0071 -0.1745 -0.0975 -0.0008 30 H23 1s -0.0774 -0.0099 0.0678 -0.1058 -0.6585 0.2591 -0.0183 -0.1456 -0.0544 0.0126 31 O1 2py 0.0449 0.0012 0.0654 0.6319 -0.0753 0.1948 -0.5561 0.2011 0.0400 -0.0076 32 O1 2py 0.0387 0.0003 0.0623 -0.3664 0.0608 -0.1411 0.5278 -0.2504 -0.1210 0.0132 33 O1 2py -0.0402 -0.0055 0.0427 -0.1767 0.0375 -0.0574 0.3437 -0.1984 -0.1520 0.0461 34 O1 3d2- 0.0010 -0.0003 0.0012 0.0133 0.0078 -0.0029 0.0418 -0.0593 -0.1041 0.0153 35 O1 3d1- -0.0006 0.0008 -0.0006 0.0098 -0.0044 -0.0083 -0.0045 0.0029 0.0725 0.1498 36 O23 1s -0.0874 -0.0069 0.0647 0.1882 -0.3504 0.1296 -0.0035 -1.1044 -0.0262 -0.0664 37 O23 1s 0.1329 -0.0061 -0.0865 -0.1483 0.2624 -0.0185 -0.0086 -0.2315 0.1135 -0.1025 38 O23 2px 0.0115 0.0098 -0.1064 -0.7570 -0.4495 0.0143 -0.9081 0.0039 0.1085 -0.0198 39 O23 2px 0.0194 0.0043 -0.1053 0.3731 0.0464 0.1083 0.8471 0.0976 0.0839 -0.0517 40 O23 2px 0.0290 -0.0001 -0.0338 0.2101 -0.0323 0.0451 0.5413 -0.0095 0.0849 -0.0378 41 O23 2py 0.1128 0.0219 -0.0486 0.0210 -0.9536 0.4302 0.5232 0.4264 0.2364 -0.0737 42 O23 2py 0.1138 0.0105 -0.0538 -0.1272 0.2178 -0.1107 -0.5000 -0.3504 -0.0546 -0.0293 43 O23 2py -0.0313 -0.0151 0.0277 -0.0704 0.0500 -0.0441 -0.3328 -0.4485 -0.1638 0.0110 44 O23 2pz -0.0377 -0.1838 -0.0046 0.2296 -0.4508 -1.0766 -0.0089 0.1219 -0.0910 -0.2564 45 O23 2pz -0.0225 -0.1633 -0.0111 -0.0660 0.2573 0.5803 0.0134 -0.1473 0.1183 0.0664 46 O23 2pz -0.0036 -0.1178 -0.0120 -0.1920 0.2247 0.2683 0.0124 -0.2138 0.1434 0.0553 47 O23 3d2- -0.0028 -0.0008 0.0044 0.0023 -0.0553 0.0196 -0.0437 -0.1276 -0.1789 0.0402 48 O23 3d1- -0.0005 0.0054 0.0006 0.0028 -0.0111 -0.0142 0.0046 0.0369 -0.0019 0.1329 49 O23 3d0 0.0010 0.0021 -0.0036 -0.0067 0.0365 -0.0395 0.0002 -0.0968 0.2159 -0.0519 50 O23 3d1+ 0.0004 0.0020 0.0010 -0.0110 -0.0003 0.0026 -0.0104 0.0188 -0.0856 -0.0974 51 O23 3d2+ 0.0029 0.0002 -0.0012 0.0126 0.0432 -0.0157 -0.0691 0.0014 -0.0158 -0.0032 52 N12 1s 0.0089 -0.0122 -0.0106 0.0155 0.0051 0.0234 -0.0003 -0.0352 0.0176 -0.0370 53 N12 2px -0.0322 0.0385 0.0269 -0.0354 -0.0127 -0.0474 0.0091 0.0473 -0.0307 0.1334 54 N12 2px -0.0519 0.0457 0.0534 -0.0400 -0.0407 -0.0455 -0.0140 0.0080 -0.1565 0.1929 55 N12 2py -0.0500 0.0623 0.0534 -0.0553 -0.0322 -0.0988 -0.0033 0.1070 -0.1055 0.2241 56 N12 2py -0.0982 0.1150 0.0972 -0.0372 -0.0638 -0.0840 0.0079 -0.1024 -0.1886 0.4108 57 N12 2pz -0.0400 0.0484 0.0461 -0.0346 -0.0216 -0.0647 0.0009 0.0844 -0.0982 0.1699 58 N12 2pz -0.0747 0.1033 0.0739 -0.0243 -0.0900 -0.1389 0.0013 -0.0332 -0.1182 0.4061 59 N3 2py 0.0028 -0.0021 0.0033 0.0031 -0.0050 -0.0081 0.0045 0.0125 -0.0242 -0.0038 60 N3 2py -0.0045 0.0174 0.0022 0.0119 0.0059 -0.0002 -0.0082 -0.0586 0.0406 0.0353 61 N45 1s 0.0150 0.0180 -0.0116 0.0312 -0.0123 -0.0240 0.0002 -0.0311 0.0594 0.0315 62 N45 2px -0.0456 -0.0500 0.0300 -0.0663 0.0198 0.0405 0.0103 0.0409 -0.1321 -0.0954 63 N45 2px -0.0590 -0.0540 0.0413 -0.0134 0.0107 0.0810 0.0091 0.0168 -0.1120 -0.0239 64 N45 2py -0.0760 -0.0862 0.0554 -0.1146 0.0435 0.1013 -0.0071 0.0880 -0.2440 -0.1472 65 N45 2py -0.1181 -0.1326 0.0802 -0.0864 0.0171 0.0712 -0.0103 -0.1117 -0.1552 -0.1605 66 N45 2pz 0.0614 0.0672 -0.0456 0.0720 -0.0280 -0.0719 0.0005 -0.0746 0.1962 0.1089 67 N45 2pz 0.0888 0.1150 -0.0603 0.2015 -0.0496 -0.1219 0.0167 0.0623 0.1600 0.2239 68 N6 2py 0.0016 0.0004 0.0016 0.0009 0.0044 0.0155 0.0061 0.0090 -0.0079 0.0091 69 N6 2py -0.0072 -0.0183 0.0036 -0.0311 -0.0011 -0.0363 -0.0026 -0.0703 0.0166 -0.0615 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0049 0.0039 0.0037 0.0035 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0337 -0.0043 -0.0468 0.0311 0.0043 -0.0137 0.0005 -0.0042 0.0001 0.0304 2 FE1 2py 0.3165 -0.0432 -0.4518 0.3101 0.0456 -0.1366 0.0045 -0.0352 0.0013 0.3309 3 FE1 2py -0.2640 0.0343 0.4267 -0.3462 -0.0528 0.1568 -0.0072 0.0539 -0.0007 -0.4031 4 FE1 2py -0.4208 -0.0499 0.5421 0.2383 -0.5445 0.2141 -0.0279 0.1915 0.0134 0.4201 5 FE1 2py -0.1780 -0.1232 0.1638 0.0253 0.2870 -0.0654 0.0045 -0.0374 -0.0014 0.0139 6 FE1 3d2- 0.0525 -0.3353 0.0733 -0.0559 -0.0256 -0.0347 -0.0020 0.0038 -0.0006 0.1828 7 FE1 3d2- -0.0195 0.6936 -0.1338 0.1016 -0.0457 0.0563 0.0088 -0.0384 -0.0009 -0.4318 8 FE1 3d2- 0.0280 0.0508 -0.1021 -0.0661 0.0029 -0.0295 0.0022 -0.0336 -0.0013 0.3194 9 FE1 3d1- -0.2541 0.0113 -0.1528 0.0404 -0.0256 0.0346 -0.0042 0.0302 0.0020 -0.1026 10 FE1 3d1- 0.5483 0.0943 0.2769 -0.1168 -0.1095 -0.1169 0.0174 -0.1241 -0.0083 0.2275 11 FE1 3d1- 0.0467 -0.0371 -0.0508 -0.2014 0.1255 -0.0675 -0.0149 0.0905 0.0048 -0.3851 12 FE1 4f3- -0.0002 0.0003 0.0005 0.0003 0.0010 -0.0005 0.0041 0.0035 -0.0550 -0.0012 13 FE1 4f2- -0.0022 0.0121 0.0005 -0.0248 -0.0162 -0.0072 0.0045 -0.0294 -0.0020 -0.0640 14 FE1 4f1- 0.0225 -0.0009 0.0200 -0.0553 -0.0060 -0.0291 0.0071 -0.0517 -0.0031 0.0633 15 FE2 2py -0.0153 -0.0418 0.0260 0.0256 -0.0104 0.0132 0.0017 -0.0093 -0.0006 -0.0118 16 FE2 2py -0.1404 -0.3907 0.2429 0.2487 -0.1006 0.1361 0.0164 -0.0878 -0.0059 -0.1281 17 FE2 2py 0.1181 0.3426 -0.2394 -0.2797 0.1077 -0.1562 -0.0214 0.1169 0.0077 0.1491 18 FE2 2py 0.2696 0.5124 -0.3276 0.2290 0.1840 -0.4961 -0.0515 0.2923 0.0170 -0.3228 19 FE2 2py 0.2093 0.0907 -0.1552 0.0240 0.0138 0.3583 0.0244 -0.1134 -0.0060 0.0895 20 FE2 3d2- -0.0314 -0.2245 -0.2727 -0.0482 -0.0397 0.0242 0.0015 -0.0087 -0.0010 -0.0843 21 FE2 3d2- -0.0281 0.4893 0.5830 0.0789 0.0555 -0.1722 -0.0031 0.0039 0.0012 0.2003 22 FE2 3d2- 0.0408 -0.0301 0.1511 -0.0400 0.0043 0.0110 0.0102 -0.0614 -0.0044 -0.1756 23 FE2 3d1- -0.3531 0.1332 -0.1465 -0.0463 -0.0467 -0.0404 0.0028 -0.0226 -0.0013 -0.0364 24 FE2 3d1- 0.7701 -0.3326 0.2189 0.1419 0.1590 0.2804 -0.0085 0.0880 0.0057 0.0834 25 FE2 3d1- 0.0463 0.1183 0.0800 0.2295 0.1040 -0.1770 0.0091 -0.0547 -0.0031 -0.2733 26 FE2 4f3- -0.0002 0.0002 0.0005 0.0003 0.0002 0.0001 -0.0606 -0.0089 -0.0125 -0.0003 27 FE2 4f2- -0.0070 -0.0113 0.0026 0.0349 0.0047 0.0296 -0.0037 0.0278 0.0023 -0.0242 28 FE2 4f1- 0.0001 0.0172 -0.0135 -0.0415 -0.0125 -0.0115 0.0045 -0.0322 -0.0022 0.0087 29 H23 1s -0.0761 -0.1771 -0.0584 0.3840 0.0564 0.0659 -0.0057 0.0404 0.0014 -0.0540 30 H23 1s -0.0522 -0.1113 -0.0193 0.2339 -0.0326 -0.0209 -0.0135 0.0889 0.0041 -0.0547 31 O1 2py 0.0044 0.1781 0.0948 0.0577 0.0040 -0.0250 0.0534 -0.0560 0.0643 -0.0235 32 O1 2py -0.0067 -0.3225 -0.1763 -0.1653 -0.0115 0.0410 -0.0963 0.0953 -0.1145 0.0452 33 O1 2py -0.0270 -0.1766 -0.1051 -0.0834 -0.1179 -0.1074 0.1097 -0.0103 0.1362 -0.1165 34 O1 3d2- -0.0170 -0.2008 -0.1409 -0.2437 -0.1071 -0.1090 0.3762 -0.2529 0.4404 -0.2173 35 O1 3d1- -0.1551 0.0002 -0.1414 -0.0188 0.0313 -0.1258 0.4528 0.1060 -0.3354 0.6615 36 O23 1s -0.0183 0.0490 0.0349 -0.5204 0.4612 0.4690 -0.0850 0.6157 0.0384 0.1142 37 O23 1s -0.0059 -0.0534 0.0603 -0.1846 0.4685 0.5277 -0.1098 0.7980 0.0513 0.1924 38 O23 2px 0.0223 -0.1837 -0.0768 -0.1846 -0.0648 -0.0327 0.0818 -0.0367 0.1143 0.0330 39 O23 2px -0.0228 0.1066 0.0988 0.5405 0.1598 0.1487 -0.1569 0.1390 -0.1978 -0.0774 40 O23 2px -0.0110 0.0782 0.0666 0.1109 0.0031 -0.0279 0.1737 0.0908 0.2431 0.0350 41 O23 2py 0.0538 0.0657 0.0613 -0.1825 -0.1017 -0.1150 -0.0173 -0.1945 -0.0815 0.0075 42 O23 2py -0.0595 -0.4982 -0.1863 0.5728 0.2501 0.3458 0.0147 0.4669 0.1505 -0.0393 43 O23 2py -0.0809 -0.2061 -0.1040 0.0257 -0.2282 -0.2199 -0.1263 0.0783 -0.1366 -0.1695 44 O23 2pz 0.0309 0.1907 -0.3654 0.0309 -0.0283 0.0302 -0.0006 0.0118 0.0002 -0.0868 45 O23 2pz -0.4738 -0.3247 0.6732 -0.0622 -0.0308 -0.0594 -0.0019 -0.0114 0.0006 0.3202 46 O23 2pz -0.6656 -0.5083 0.9586 0.0267 -0.0885 0.0647 0.0028 -0.0136 -0.0005 -0.2506 47 O23 3d2- -0.0812 -0.1626 -0.0964 0.6211 -0.0376 -0.1093 -0.2422 -0.5967 -0.4894 -0.1570 48 O23 3d1- 0.3108 0.1572 -0.4806 0.0095 0.2492 -0.2452 -0.4658 -0.0454 0.3353 0.2232 49 O23 3d0 0.0899 0.2035 0.1334 -0.2645 -0.0780 -0.2269 0.1517 -1.0024 -0.0653 0.1805 50 O23 3d1+ 0.3583 0.0914 -0.1123 0.0291 0.1072 -0.0179 0.7838 0.1703 -0.5815 -0.6360 51 O23 3d2+ 0.0248 -0.1412 -0.1094 -0.6380 -0.0983 -0.0401 -0.5754 -0.0301 -0.7910 -0.1593 52 N12 1s 0.0550 0.0220 -0.0304 0.0260 -0.2415 0.0223 -0.0038 0.0254 0.0010 0.0114 53 N12 2px -0.0942 0.0099 0.0613 -0.0297 0.3742 -0.0298 0.0092 -0.0547 -0.0032 -0.0430 54 N12 2px 0.1367 0.1540 0.0442 0.0450 -0.6673 0.0606 0.0056 0.1628 -0.0694 -0.0699 55 N12 2py -0.1368 -0.0190 0.1305 -0.0583 0.6575 -0.0570 0.0148 -0.0974 -0.0042 -0.0253 56 N12 2py 0.2661 0.2808 0.0741 0.0651 -1.2057 0.1018 -0.0430 0.1675 0.0531 0.0988 57 N12 2pz -0.0970 -0.0267 0.1223 -0.0596 0.5360 -0.0528 0.0120 -0.0788 -0.0037 -0.0099 58 N12 2pz 0.1871 0.2400 0.0572 0.1053 -1.0045 0.0977 -0.0147 0.0948 0.0052 0.2617 59 N3 2py 0.0122 -0.0165 0.0103 -0.0015 0.0039 -0.0023 0.0006 -0.0011 -0.0004 0.0226 60 N3 2py 0.0127 0.0089 -0.0018 -0.0027 -0.0260 -0.0011 0.0231 -0.0418 -0.0470 0.1089 61 N45 1s -0.0054 -0.0514 0.0426 0.0212 -0.0102 -0.2374 -0.0136 0.0611 0.0033 -0.0367 62 N45 2px -0.0064 0.1397 -0.0459 -0.0234 0.0208 0.3449 0.0212 -0.1052 -0.0055 0.0654 63 N45 2px -0.1558 0.0893 0.0424 0.0104 -0.0558 -0.6789 -0.1416 0.2516 0.0199 -0.0451 64 N45 2py -0.0515 0.2279 -0.1193 -0.0480 0.0314 0.6026 0.0392 -0.1859 -0.0100 0.0979 65 N45 2py -0.2488 0.1694 0.1493 0.0263 -0.0752 -1.3069 -0.0317 0.3922 0.0180 -0.2084 66 N45 2pz 0.0512 -0.1892 0.1209 0.0496 -0.0201 -0.5085 -0.0325 0.1563 0.0084 -0.0790 67 N45 2pz 0.1798 -0.1859 -0.1457 -0.0847 0.0143 0.9948 0.0532 -0.2339 -0.0127 0.2798 68 N6 2py -0.0200 -0.0067 -0.0207 -0.0035 -0.0024 0.0071 0.0001 -0.0035 -0.0001 -0.0070 69 N6 2py 0.0116 0.0125 0.0326 0.0043 0.0106 -0.0429 -0.0441 -0.0527 0.0001 -0.0615 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0073 -0.0604 0.0423 -0.0134 -0.0010 0.0027 0.0068 -0.0015 0.0217 -0.0155 2 FE1 2py 0.0770 -0.6896 0.5176 -0.1601 -0.0046 0.0311 0.0817 -0.0184 0.2645 -0.2279 3 FE1 2py -0.1014 0.8501 -0.6655 0.2202 0.0166 -0.0455 -0.1145 0.0249 -0.3666 0.4224 4 FE1 2py 0.0003 -0.1722 0.5231 -0.0849 -0.2770 0.1492 0.2510 -0.0163 0.4033 -1.6158 5 FE1 2py 0.0756 -0.0425 0.0718 0.0237 -0.0519 0.0127 0.0155 0.0052 -0.0185 -0.0507 6 FE1 3d2- 0.1131 0.1150 -0.0439 -0.0079 0.0045 -0.0015 -0.0024 0.0041 -0.0475 -0.1250 7 FE1 3d2- -0.2729 -0.3630 0.1286 -0.0086 0.0089 -0.0058 -0.0072 -0.0117 0.1316 0.4977 8 FE1 3d2- 0.1491 0.1636 -0.0537 0.0420 0.0796 -0.0295 -0.0487 0.0041 -0.1198 -0.1654 9 FE1 3d1- -0.0616 0.0657 -0.0492 0.0158 -0.0095 0.0063 0.0122 -0.0004 0.0145 -0.2134 10 FE1 3d1- 0.1499 -0.2830 0.1426 -0.0829 0.0571 -0.0309 -0.0523 -0.0009 -0.0302 0.8421 11 FE1 3d1- -0.0493 -0.1452 -0.0837 0.0267 0.1181 -0.0410 -0.0380 0.0006 -0.0156 -0.4995 12 FE1 4f3- -0.0005 -0.0065 -0.0031 0.0028 0.0208 0.0404 -0.0336 0.9935 0.0690 0.0000 13 FE1 4f2- -0.0696 -0.2012 0.1632 -0.0664 0.3484 -0.1624 -0.2565 0.0466 -0.8163 -0.1159 14 FE1 4f1- 0.0691 -0.5740 -0.7038 0.3622 -0.0540 0.0228 0.0306 -0.0023 -0.0467 -0.0547 15 FE2 2py 0.0236 -0.0158 -0.0276 -0.0620 0.0343 -0.0143 -0.0176 -0.0023 0.0216 0.0112 16 FE2 2py 0.2590 -0.1721 -0.3212 -0.7315 0.4084 -0.1705 -0.2105 -0.0275 0.2655 0.1606 17 FE2 2py -0.3231 0.2202 0.3955 0.9020 -0.5439 0.2259 0.2790 0.0361 -0.3459 -0.2887 18 FE2 2py 0.3251 0.0352 -0.2950 -0.2194 0.6061 -0.2323 -0.2822 -0.0252 0.1676 0.9449 19 FE2 2py 0.0698 0.0198 -0.0747 -0.0237 0.0239 -0.0070 -0.0110 -0.0028 -0.0113 0.0756 20 FE2 3d2- 0.2417 0.0016 0.0562 0.0746 -0.0323 0.0289 0.0550 0.0055 -0.0523 0.0597 21 FE2 3d2- -0.5867 -0.0464 -0.1550 -0.2608 0.0920 -0.0812 -0.1543 -0.0171 0.1620 -0.2042 22 FE2 3d2- 0.2971 0.0321 0.0950 0.0391 -0.0979 0.0746 0.1540 0.0145 -0.0397 -0.3852 23 FE2 3d1- 0.1393 -0.0264 -0.0260 -0.0679 0.0094 0.0035 0.0149 -0.0003 0.0063 -0.0829 24 FE2 3d1- -0.3244 0.1329 0.0843 0.2890 -0.0351 -0.0003 -0.0243 0.0040 -0.0536 0.3097 25 FE2 3d1- 0.2984 -0.0280 -0.0439 0.0648 0.1314 -0.0307 0.0009 0.0051 -0.0378 -0.0856 26 FE2 4f3- 0.0002 -0.0001 0.0029 0.0060 -0.1767 -0.9115 0.3600 0.0529 -0.0040 0.0005 27 FE2 4f2- 0.1380 0.0548 0.1247 0.4841 0.2597 -0.3062 -0.6476 -0.0388 0.3359 -0.0612 28 FE2 4f1- 0.0476 -0.0684 -0.0120 -0.2538 -0.7685 -0.0690 -0.5498 0.0079 -0.1042 0.0231 29 H23 1s -0.1373 0.0721 -0.0500 0.0895 -0.0560 0.0124 0.0027 0.0049 -0.0576 -0.0617 30 H23 1s -0.0703 0.1415 0.1521 -0.0071 0.1640 -0.0133 0.0498 -0.0101 0.1758 0.3274 31 O1 2py -0.0886 -0.0279 0.0135 -0.0332 0.0307 -0.0215 -0.0114 0.0048 0.0605 -0.0324 32 O1 2py 0.1805 0.0485 -0.0383 0.0745 -0.0779 0.0394 0.0227 -0.0004 -0.1415 0.0975 33 O1 2py -0.2787 -0.0508 -0.0360 -0.0158 -0.0056 0.0157 -0.0344 -0.0318 -0.0210 0.1871 34 O1 3d2- -0.5359 -0.0408 0.0104 0.0006 0.0329 -0.0588 -0.0506 0.0146 0.1726 -0.0416 35 O1 3d1- -0.2128 0.1217 -0.1177 -0.0436 0.0928 -0.0842 -0.0866 -0.0216 -0.0281 0.1410 36 O23 1s 0.3503 0.5979 -0.0573 0.4809 -0.1606 0.0749 0.1027 0.0210 -0.1978 -0.5054 37 O23 1s 0.5754 0.7695 -0.0382 0.5844 -0.1514 0.0749 0.1121 0.0154 -0.0996 -0.7876 38 O23 2px 0.0938 -0.0663 -0.0022 -0.0514 -0.0110 -0.0132 0.0036 0.0179 -0.0264 0.0117 39 O23 2px -0.2137 0.2759 0.0276 0.1858 0.0323 0.0232 0.0239 -0.0224 0.0797 -0.1770 40 O23 2px 0.1611 0.1610 0.0371 0.0907 -0.0013 0.0652 0.0428 -0.0444 -0.0472 -0.3198 41 O23 2py -0.0163 -0.1696 0.0199 -0.1607 0.0588 -0.0179 -0.0376 -0.0164 0.0745 -0.0375 42 O23 2py -0.0051 0.5729 -0.0211 0.4812 -0.1249 0.0607 0.1150 0.0277 -0.1452 -0.1275 43 O23 2py -0.2926 0.1822 -0.0266 0.1088 -0.0196 -0.0004 0.0498 0.0423 -0.1093 -0.1443 44 O23 2pz 0.0574 -0.0838 0.0434 0.1097 0.0525 -0.0127 -0.0069 0.0023 -0.0393 0.2925 45 O23 2pz -0.1677 0.2405 -0.0887 -0.3011 -0.2294 0.0828 0.0992 -0.0063 0.1527 -1.3320 46 O23 2pz 0.0490 -0.2459 0.3615 0.1385 -0.2223 0.0950 0.1660 0.0186 0.0227 -1.2335 47 O23 3d2- -0.3545 0.2443 -0.1062 0.2826 -0.1425 0.0568 -0.0108 -0.0194 -0.1139 -0.1695 48 O23 3d1- -0.0711 0.4872 -0.5733 -0.3964 0.2068 -0.0883 -0.1857 0.0177 0.0250 -0.6322 49 O23 3d0 0.5451 0.2215 0.1053 0.0657 0.0561 0.0216 0.0787 0.0022 -0.0015 -0.0693 50 O23 3d1+ 0.2079 0.1383 -0.1932 -0.1775 -0.0075 -0.0421 0.0301 -0.0408 0.0407 -0.5309 51 O23 3d2+ -0.4206 -0.1919 0.0779 -0.1606 0.1352 -0.0114 -0.0856 -0.0709 0.2612 0.0484 52 N12 1s 0.0005 0.0492 -0.0335 0.0089 -0.0058 0.0002 -0.0025 0.0012 -0.0161 0.0203 53 N12 2px -0.0216 -0.1095 0.0739 -0.0189 0.0040 0.0018 0.0040 -0.0004 0.0381 -0.0550 54 N12 2px -0.0528 -0.0355 0.0316 -0.0246 -0.0102 0.0109 0.0234 0.0374 0.0626 -0.0818 55 N12 2py -0.0030 -0.1971 0.1438 -0.0416 0.0023 0.0047 0.0162 -0.0078 0.0791 -0.1660 56 N12 2py 0.0080 0.0387 0.0241 0.0115 -0.0290 0.0155 0.0274 -0.0194 0.0116 0.1093 57 N12 2pz 0.0071 -0.1547 0.0980 -0.0303 0.0071 0.0001 0.0047 -0.0042 0.0484 -0.0971 58 N12 2pz 0.0186 0.0481 0.0129 0.0003 -0.0450 0.0195 0.0222 -0.0037 0.0435 -0.0196 59 N3 2py 0.0156 -0.0023 0.0064 -0.0042 -0.0020 0.0025 0.0036 0.0013 0.0070 -0.0209 60 N3 2py 0.0482 0.0522 -0.0182 0.0259 -0.0041 -0.0002 -0.0085 0.0248 -0.0414 0.1408 61 N45 1s 0.0170 0.0042 0.0134 0.0354 -0.0156 0.0055 0.0060 0.0010 -0.0138 0.0139 62 N45 2px -0.0636 -0.0164 -0.0409 -0.0817 0.0409 -0.0197 -0.0214 -0.0044 0.0359 -0.0063 63 N45 2px -0.0569 -0.0094 -0.0234 -0.0374 0.0618 -0.0614 -0.0409 -0.0057 0.0386 0.1634 64 N45 2py -0.0404 -0.0314 -0.0718 -0.1516 0.0878 -0.0344 -0.0434 -0.0055 0.0654 0.0207 65 N45 2py 0.1197 0.0209 -0.0246 -0.0097 0.0595 -0.0031 -0.0356 -0.0041 0.0100 0.0381 66 N45 2pz 0.0167 0.0302 0.0519 0.1185 -0.0519 0.0219 0.0267 0.0044 -0.0466 -0.0052 67 N45 2pz -0.2069 0.0243 0.0294 0.0348 -0.0841 0.0365 0.0407 0.0018 -0.0324 -0.1183 68 N6 2py 0.0350 -0.0018 -0.0008 -0.0057 0.0085 -0.0039 -0.0020 -0.0010 0.0019 0.0170 69 N6 2py 0.1074 0.0183 0.0052 0.0240 -0.0308 -0.0013 0.0374 0.0056 -0.0275 -0.1176 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0018 -0.0042 -0.0030 -0.0038 -0.0003 0.0012 0.0016 0.0018 -0.0017 0.0008 2 FE1 2py -0.0061 -0.0566 -0.0457 -0.0424 -0.0393 0.0431 0.0484 0.0551 -0.0516 -0.0116 3 FE1 2py 0.0129 0.0905 0.1470 0.0744 0.0663 -0.0859 -0.0947 -0.1125 0.1053 0.0084 4 FE1 2py 0.0582 0.3763 -1.6685 -0.1711 -0.1612 0.4673 0.0037 0.1673 -0.1232 0.2108 5 FE1 2py -0.0498 -0.0904 0.1116 -0.0496 -0.0297 0.1389 -0.0449 -0.0285 0.0344 -0.0341 6 FE1 3d2- 0.0326 -0.0108 0.0045 0.0389 0.0238 0.0862 -0.0178 -0.0149 0.0200 -0.0195 7 FE1 3d2- -0.1704 -0.0410 0.0905 -0.1993 -0.0863 -0.3503 0.1103 0.0918 -0.1157 0.0572 8 FE1 3d2- 0.6514 -0.1405 0.4988 0.4814 0.2833 1.0466 -0.2708 -0.2531 0.3167 -0.0179 9 FE1 3d1- 0.0786 0.0479 -0.0656 0.0344 -0.0073 -0.0606 -0.0104 -0.0149 0.0132 0.0219 10 FE1 3d1- -0.3351 -0.3377 0.4027 -0.2196 0.0156 0.2197 0.1161 0.1272 -0.1251 -0.0953 11 FE1 3d1- 0.4078 0.0472 0.9983 0.3357 0.1165 -1.2519 -0.1332 -0.3781 0.3067 -0.2555 12 FE1 4f3- -0.0001 -0.0012 0.0012 0.0005 -0.0017 -0.0018 -0.0186 -0.0041 -0.0188 -0.0022 13 FE1 4f2- 0.0057 0.0587 -0.1199 0.0120 -0.0414 -0.0081 0.0000 0.0081 -0.0048 -0.0007 14 FE1 4f1- 0.0101 0.0771 -0.0829 0.0446 0.0116 0.0385 -0.0066 0.0023 -0.0007 0.0063 15 FE2 2py 0.0084 -0.0035 0.0052 0.0010 0.0005 -0.0012 0.0018 0.0012 -0.0016 0.0033 16 FE2 2py 0.1652 -0.0569 0.0484 0.0334 -0.0210 -0.0732 0.0434 0.0286 -0.0254 -0.0957 17 FE2 2py -0.3128 0.0660 -0.1182 -0.1126 0.0300 0.1446 -0.0929 -0.0608 0.0575 0.1700 18 FE2 2py 1.4505 0.7845 0.7591 1.2993 -0.1066 -0.5654 0.1046 -0.0791 0.0714 -0.4893 19 FE2 2py -0.0217 -0.1688 -0.0471 -0.0426 -0.1377 -0.1509 -0.0679 -0.0990 0.1518 -0.4197 20 FE2 3d2- 0.1080 -0.0107 -0.0439 0.0150 0.0915 -0.0576 -0.0136 -0.0254 0.0218 -0.0108 21 FE2 3d2- -0.4787 -0.0726 0.1718 -0.1569 -0.3571 0.2265 0.0787 0.1256 -0.1126 0.0007 22 FE2 3d2- 0.3719 -0.3057 -0.7317 -0.0028 1.2841 -0.6557 -0.2637 -0.3348 0.2890 0.4077 23 FE2 3d1- -0.2320 -0.0659 0.0177 -0.0303 0.0337 -0.0473 0.0135 0.0040 -0.0070 -0.0332 24 FE2 3d1- 0.9396 0.4381 -0.0979 0.2619 -0.1145 0.1834 -0.1080 -0.0771 0.0908 0.1413 25 FE2 3d1- -0.5431 0.2173 0.7424 0.9574 0.7405 -1.2361 0.3297 0.0973 -0.1848 0.1092 26 FE2 4f3- 0.0000 -0.0002 -0.0012 -0.0006 -0.0012 0.0002 0.0090 0.0081 0.0150 -0.0016 27 FE2 4f2- -0.0872 -0.0862 -0.0306 -0.0820 0.0394 0.0115 -0.0098 -0.0068 0.0065 0.0003 28 FE2 4f1- 0.0469 0.0817 -0.0120 0.0760 0.0216 -0.0210 -0.0017 -0.0073 0.0048 -0.0002 29 H23 1s -0.0261 1.3997 0.3390 -1.0854 0.3142 0.0501 -0.3391 -0.3152 0.3144 -0.0931 30 H23 1s -0.8048 1.0727 -1.3401 2.5084 -0.3740 0.1650 -0.6182 -0.6226 0.6575 0.5720 31 O1 2py 0.0627 0.0461 -0.0430 0.0698 0.2832 0.0394 0.1181 -0.0598 -0.1125 0.2288 32 O1 2py -0.1896 -0.1687 0.1659 -0.2623 -0.7358 -0.0998 -0.2974 0.1212 0.2944 -0.6716 33 O1 2py -0.3834 0.1370 0.1483 -0.2857 0.0420 -0.0149 0.4530 -0.2320 -0.5088 0.7596 34 O1 3d2- 0.1030 0.0836 -0.0676 0.0977 -0.0508 -0.0268 0.0191 0.0765 -0.0235 0.0032 35 O1 3d1- 0.0614 0.0106 0.0374 0.0300 0.0447 -0.0998 -0.0201 -0.0226 -0.0301 -0.0006 36 O23 1s 1.2255 0.3620 -0.3021 0.2593 -0.0080 -0.1981 0.6442 0.6459 -0.6612 0.0698 37 O23 1s 1.9926 0.7309 -0.4860 0.3129 -0.0654 -0.4512 1.4770 1.4919 -1.5298 0.0717 38 O23 2px -0.0516 -0.3388 0.1995 -0.3362 -0.2515 -0.0261 0.1956 -0.1216 -0.1328 -0.2692 39 O23 2px 0.4059 1.3831 -0.7214 1.0505 0.7252 0.0980 -0.5850 0.1758 0.4335 0.8399 40 O23 2px 0.4899 0.1278 -0.3332 0.4146 0.1396 0.1865 0.1229 -1.1777 0.0925 -0.5075 41 O23 2py 0.0501 -0.4852 0.3070 -0.4169 0.2256 -0.0241 0.1597 0.3256 -0.1898 0.0359 42 O23 2py 0.2957 2.0416 -1.0321 1.2355 -0.4356 0.0945 -0.6244 -1.0109 0.6983 -0.0063 43 O23 2py 0.1224 0.5163 -0.0820 0.2392 0.7446 0.1577 -0.4732 0.2093 0.3968 0.9584 44 O23 2pz 0.2018 0.1389 0.5216 0.2364 0.0119 -0.0371 0.0613 0.0147 -0.0314 0.0571 45 O23 2pz -0.8184 -0.4184 -1.7628 -0.8238 -0.0772 0.2442 -0.1804 -0.0093 0.0706 -0.1032 46 O23 2pz -0.5117 0.2270 0.6079 0.2135 0.8136 -0.9834 0.2316 0.0971 -0.2801 1.0009 47 O23 3d2- 0.4862 -0.5832 -0.1403 0.3449 -0.1910 -0.0431 0.1284 0.0650 -0.1071 -0.0356 48 O23 3d1- -0.2919 -0.0102 -0.0353 -0.0140 -0.0071 0.0287 0.0308 0.0223 0.0219 0.0472 49 O23 3d0 0.0904 0.6149 -0.0406 -0.1116 -0.0603 -0.0023 -0.1051 -0.0991 0.1057 -0.1150 50 O23 3d1+ -0.2378 -0.0234 -0.0563 -0.0403 -0.0580 0.1273 -0.0486 -0.0080 -0.0677 0.0241 51 O23 3d2+ -0.1637 0.4305 -0.0067 -0.0881 0.0324 -0.0008 0.0181 -0.0653 -0.0189 0.0109 52 N12 1s -0.0310 0.0036 0.0045 -0.0203 -0.0187 -0.0168 0.0107 0.0018 0.0001 -0.0005 53 N12 2px 0.0554 -0.0194 0.1314 0.0904 0.1602 0.4709 0.4848 -0.2821 0.4112 -0.2228 54 N12 2px -0.1333 0.0974 -0.2308 -0.1104 -0.0524 -0.1265 0.5310 -0.0626 0.2577 -0.2704 55 N12 2py 0.0900 0.0249 -0.1148 0.0199 0.0735 0.1365 -0.2413 0.2741 -0.3446 -0.1940 56 N12 2py -0.1662 0.0695 -0.3873 -0.1749 0.0168 0.0455 -0.0496 0.3708 -0.4948 -0.0944 57 N12 2pz 0.0785 -0.0941 0.2879 0.0183 -0.1268 -0.4873 -0.1324 -0.2685 0.2662 0.3578 58 N12 2pz -0.1407 0.0004 -0.2407 -0.1073 -0.1910 0.1112 0.0103 0.0437 -0.0243 0.4531 59 N3 2py -0.0105 0.0506 -0.2384 -0.1022 -0.1175 -0.2007 0.4647 0.0282 0.0200 0.1608 60 N3 2py 0.0245 -0.0170 -0.0730 -0.0301 0.0468 0.2301 0.3504 0.0652 0.0434 0.2535 61 N45 1s -0.0289 0.0036 0.0120 -0.0199 -0.0319 0.0090 -0.0037 -0.0031 -0.0033 0.0137 62 N45 2px 0.0392 -0.0729 -0.1482 -0.0483 0.2703 -0.1601 -0.0720 -0.6112 -0.3379 -0.3161 63 N45 2px 0.0461 0.1361 0.1889 0.0158 -0.3669 0.1878 0.0089 -0.3294 -0.4093 -0.4254 64 N45 2py 0.1371 0.0465 0.0402 0.1059 0.1157 -0.1291 0.1263 0.3639 0.1550 -0.2276 65 N45 2py -0.1389 0.1651 0.3379 0.2649 -0.0940 -0.1046 0.2834 0.4174 -0.0253 -0.2266 66 N45 2pz -0.0878 0.1476 0.1505 0.2460 0.2119 -0.3170 0.2184 0.1185 -0.1695 -0.4701 67 N45 2pz 0.0143 -0.0849 -0.1811 -0.2035 -0.0950 0.2365 -0.0193 -0.0227 0.0556 -0.5936 68 N6 2py 0.0380 0.0842 0.1443 0.0884 -0.2014 0.1180 0.1188 -0.1143 -0.4229 0.1774 69 N6 2py -0.1000 -0.0426 0.0074 0.1125 0.2581 -0.1743 0.0483 -0.1374 -0.3069 0.2779 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 -0.0048 -0.0015 -0.0092 -0.0065 0.0032 -0.0044 0.0121 -0.0307 -0.0163 2 FE1 2py -0.0127 0.1055 0.0178 0.2182 0.0668 -0.0117 -0.0002 -0.0072 0.0056 0.0108 3 FE1 2py 0.0211 -0.1947 -0.0319 -0.4959 -0.1515 0.0279 -0.0050 0.0238 -0.0407 -0.0484 4 FE1 2py -0.1245 0.8230 0.6214 2.2556 0.9573 0.1326 -0.0539 -0.2434 0.0862 0.4687 5 FE1 2py -0.0995 0.6262 0.0625 0.5758 0.4330 0.4950 0.1973 0.2073 0.4407 -0.3088 6 FE1 3d2- 0.0087 -0.0312 -0.0078 0.0263 -0.0505 0.0604 0.0006 -0.0051 0.0177 -0.0024 7 FE1 3d2- -0.0473 0.1797 0.0187 -0.1477 0.2838 -0.3638 -0.0064 0.0173 -0.1013 0.0138 8 FE1 3d2- 0.1294 -0.4775 0.1475 0.0184 -2.2099 2.1290 -0.0069 0.1546 0.0964 -0.1785 9 FE1 3d1- 0.0034 -0.0239 -0.0015 -0.0169 0.0287 -0.0347 0.0074 0.0087 0.0186 -0.0087 10 FE1 3d1- -0.0220 0.1510 -0.0066 0.0678 -0.1894 0.1490 -0.0402 -0.0415 -0.1191 0.0382 11 FE1 3d1- -0.0211 -0.0141 -0.6200 -2.1409 1.2308 -0.9141 0.0532 -0.1424 0.3511 -0.3871 12 FE1 4f3- -0.0229 -0.0059 -0.0012 0.0016 -0.0018 0.0006 0.0207 -0.0051 -0.0028 0.0017 13 FE1 4f2- 0.0080 -0.0175 -0.0122 0.0639 0.0161 -0.0043 0.0033 0.0121 -0.0040 0.0056 14 FE1 4f1- -0.0004 0.0025 0.0029 0.0470 -0.0013 -0.0043 -0.0055 -0.0192 -0.0001 0.0110 15 FE2 2py -0.0011 0.0061 0.0095 0.0029 0.0088 0.0051 -0.0006 0.0184 -0.0309 0.0002 16 FE2 2py 0.0346 -0.1007 -0.1941 -0.0408 -0.0743 -0.0183 0.0001 -0.0079 0.0028 -0.0098 17 FE2 2py -0.0677 0.1878 0.4373 0.0815 0.1744 0.0394 -0.0031 0.0325 -0.0363 0.0329 18 FE2 2py 0.2785 -0.7758 -1.9619 -0.8956 -1.0173 0.0743 -0.0291 -0.2845 0.1197 -0.3664 19 FE2 2py 0.1903 -0.5570 -0.5029 -0.1729 -0.3353 0.4741 -0.0013 0.3305 -0.0192 0.3693 20 FE2 3d2- -0.0017 0.0314 -0.0292 0.0095 0.0522 0.0599 0.0007 -0.0019 0.0136 0.0117 21 FE2 3d2- 0.0122 -0.1599 0.1607 -0.0264 -0.2762 -0.3477 -0.0053 -0.0002 -0.0774 -0.0656 22 FE2 3d2- -0.0126 0.2853 -0.2284 -0.0293 2.2180 1.8945 0.0457 0.3670 -0.0051 0.2893 23 FE2 3d1- 0.0074 -0.0166 -0.0218 -0.0052 0.0304 0.0222 -0.0020 -0.0065 -0.0104 -0.0163 24 FE2 3d1- -0.0449 0.1280 0.0897 0.0081 -0.1895 -0.0809 0.0114 0.0258 0.0827 0.0864 25 FE2 3d1- 0.1870 -0.2094 -2.1017 -0.7545 1.0539 0.6634 0.0718 0.3101 -0.3074 -0.5538 26 FE2 4f3- -0.0250 -0.0054 -0.0008 0.0002 -0.0011 0.0003 -0.0184 0.0054 0.0048 -0.0018 27 FE2 4f2- -0.0014 -0.0162 0.0566 -0.0078 0.0172 -0.0005 -0.0038 -0.0113 0.0019 0.0079 28 FE2 4f1- 0.0019 -0.0007 -0.0323 -0.0043 -0.0046 -0.0055 -0.0027 -0.0159 0.0034 -0.0064 29 H23 1s 0.0094 -0.1598 0.0544 -0.1411 0.0253 0.6730 0.1930 0.3827 0.4933 0.0640 30 H23 1s -0.0784 0.3959 0.5289 -0.3200 -0.0091 -0.8248 -0.8865 -1.7039 -2.0508 -0.2037 31 O1 2py -0.2010 -0.0913 -0.0403 0.0388 -0.0466 -0.0346 0.0091 0.0332 0.0025 -0.0024 32 O1 2py 0.5279 0.2718 0.2148 -0.2096 0.1538 -0.0432 -0.0429 -0.1805 0.0191 0.0167 33 O1 2py -1.4980 -0.3510 0.5383 -0.5173 -0.1692 -2.2628 -0.0320 -0.0776 -0.2339 -0.1041 34 O1 3d2- 0.1194 0.0113 -0.1428 0.1386 -0.0041 0.0967 0.0109 0.0286 -0.0036 -0.0008 35 O1 3d1- 0.0036 0.0122 -0.0756 -0.0746 0.1237 -0.0046 0.0470 -0.0095 -0.0123 0.0086 36 O23 1s 0.1184 -0.1299 -1.1766 1.1632 -0.1452 -0.5694 0.0580 0.0401 0.0043 -0.0304 37 O23 1s 0.2835 -0.3219 -2.8430 2.7929 -0.3342 -1.1922 0.2725 0.3670 0.2460 -0.0683 38 O23 2px -0.3224 -0.0173 -0.0168 -0.0102 0.0407 -0.0159 -0.0193 -0.0491 -0.0216 -0.0036 39 O23 2px 0.8925 0.0164 -0.1171 0.2031 -0.1448 0.2861 0.0566 0.1713 0.0095 0.0107 40 O23 2px -2.1876 -0.2821 -0.3589 0.1935 0.1318 2.1017 -0.5239 -0.9390 -0.8325 -0.0232 41 O23 2py 0.1960 -0.0010 -0.0309 0.0464 -0.0241 -0.1360 -0.0053 -0.0200 -0.0298 -0.0096 42 O23 2py -0.5183 -0.0066 -0.0004 -0.0235 0.0625 0.5239 -0.0273 -0.0507 0.0604 0.0431 43 O23 2py 1.1951 0.3120 1.0770 -0.8509 -0.1231 -1.2025 -0.9004 -1.8724 -2.0498 -0.1936 44 O23 2pz -0.0835 0.4288 -0.1238 -0.1265 -0.0808 0.0228 0.0012 -0.0017 0.0126 -0.0293 45 O23 2pz 0.2269 -1.2287 0.6994 0.7964 0.4867 -0.0908 -0.0128 0.0220 -0.0574 0.2040 46 O23 2pz -0.8218 4.1315 -0.0505 0.3587 3.6762 0.0351 0.1551 0.0726 0.2438 0.0157 47 O23 3d2- -0.0932 0.0195 -0.0582 0.0641 0.0080 -0.1075 0.0009 -0.0110 0.0264 0.0059 48 O23 3d1- -0.0344 0.1427 0.0764 0.0987 0.1279 0.0010 -0.0397 0.0171 0.0235 -0.0082 49 O23 3d0 -0.0016 0.0097 -0.0111 0.0088 0.0098 -0.0990 0.0027 -0.0492 0.0705 0.0139 50 O23 3d1+ -0.0095 0.0685 0.1334 0.1459 -0.0723 0.0076 0.0846 -0.0242 -0.0040 0.0003 51 O23 3d2+ -0.1474 -0.0620 -0.1585 0.1301 -0.0089 0.1871 0.0073 0.0433 -0.0146 -0.0065 52 N12 1s 0.0066 -0.0196 -0.0281 -0.0876 -0.0033 0.0290 -0.2482 -0.0327 -1.0472 0.7272 53 N12 2px 0.2365 -0.0505 -0.0869 -0.0033 0.3122 -0.1515 0.5906 0.2017 -0.2175 0.0040 54 N12 2px 0.2933 0.0721 -0.1619 -0.0513 0.9357 -0.7793 -0.8860 -0.3757 0.2205 0.0857 55 N12 2py -0.1551 0.1309 -0.0662 -0.4832 -0.0336 0.1595 -0.2891 0.1937 -0.0593 -0.0049 56 N12 2py -0.2224 0.3068 -0.0125 0.1081 0.1993 -0.0395 0.3526 -0.3354 -0.1272 0.2234 57 N12 2pz 0.0279 -0.1562 0.1383 0.3773 -0.1951 0.0372 -0.1356 -0.4013 -0.0296 0.2055 58 N12 2pz 0.0489 -0.2706 0.2645 0.9592 -0.6642 0.1332 0.1195 0.5671 -0.2162 -0.1019 59 N3 2py 0.1008 0.1867 0.0728 -0.3025 -0.2701 0.2115 0.2744 -0.2736 0.0651 0.0483 60 N3 2py 0.1326 0.1976 0.1649 0.0593 -0.6891 0.6270 -0.3862 0.4780 -0.1068 -0.0563 61 N45 1s -0.0064 0.0367 0.0610 0.0337 0.0305 0.0421 -0.0480 -0.1437 -0.6501 -1.2022 62 N45 2px 0.3074 0.2721 0.0562 0.1029 -0.2968 -0.1197 -0.4068 0.5122 -0.0548 -0.1260 63 N45 2px 0.3092 0.2374 0.1366 0.1291 -0.8862 -0.6509 0.5739 -0.9442 0.0658 0.0685 64 N45 2py -0.1923 -0.1862 0.5248 0.0991 0.1025 0.1881 0.2997 0.0129 -0.1562 -0.0685 65 N45 2py -0.1196 -0.3758 -0.0586 -0.0418 -0.2087 -0.0767 -0.4449 -0.0937 0.1425 -0.1810 66 N45 2pz 0.0144 -0.0943 0.4599 0.1586 -0.1349 -0.0009 0.1071 0.4602 -0.0777 0.1639 67 N45 2pz -0.0227 -0.1056 1.0023 0.3003 -0.5091 -0.0398 -0.1733 -0.6900 0.2555 0.0510 68 N6 2py 0.2282 -0.2290 0.2371 -0.0470 0.3185 0.1762 -0.3155 -0.1817 0.1956 -0.0102 69 N6 2py 0.2670 -0.2966 -0.1170 -0.1400 0.6584 0.5214 0.4838 0.3853 -0.3295 -0.0125 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0198 0.0388 0.0226 0.0826 -0.0637 0.0900 -0.4649 1.0006 -0.5658 2 FE1 2py 0.0004 0.0037 0.0039 0.0214 -0.0108 0.0597 -0.3130 0.6828 -0.4075 3 FE1 2py 0.0251 0.0408 0.0191 0.0550 -0.0633 -0.0368 0.1747 -0.3959 0.2797 4 FE1 2py -0.0304 0.0356 -0.0593 -0.4161 0.4524 -0.6703 -0.0621 0.2317 -0.6086 5 FE1 2py -0.0691 -0.1559 -0.0149 -0.0082 -0.0363 1.9543 1.6787 -0.6342 -2.4356 6 FE1 3d2- 0.0008 -0.0012 -0.0002 -0.0058 0.0007 0.0019 0.0023 -0.0010 -0.0025 7 FE1 3d2- -0.0160 -0.0185 -0.0233 0.0485 -0.0003 -0.0036 -0.0081 0.0128 0.0124 8 FE1 3d2- 0.2951 0.6214 1.2872 -0.3813 -0.4162 -0.5476 -0.3570 0.0466 0.6262 9 FE1 3d1- 0.0025 0.0007 -0.0040 -0.0012 0.0028 0.0035 -0.0008 -0.0031 -0.0028 10 FE1 3d1- -0.0228 -0.0155 0.0625 0.0026 -0.0285 -0.0076 0.0009 0.0277 0.0246 11 FE1 3d1- 0.1425 0.0138 -1.1354 0.7732 -0.1629 -0.2843 -0.2008 0.0608 0.6366 12 FE1 4f3- -0.0163 0.0094 -0.0005 -0.0002 0.0003 0.0003 -0.0009 0.0002 0.0011 13 FE1 4f2- -0.0042 -0.0062 0.0088 -0.0037 0.0030 -0.0016 -0.0044 0.0013 0.0014 14 FE1 4f1- -0.0019 -0.0013 -0.0092 0.0034 -0.0008 -0.0023 -0.0014 -0.0017 -0.0011 15 FE2 2py 0.0125 0.0291 -0.0134 -0.0863 -0.0410 0.0943 0.8775 0.6994 0.5296 16 FE2 2py 0.0044 0.0074 -0.0036 -0.0219 -0.0069 0.0648 0.5942 0.4800 0.3838 17 FE2 2py 0.0060 0.0215 -0.0095 -0.0605 -0.0420 -0.0449 -0.3357 -0.2826 -0.2683 18 FE2 2py 0.1409 0.1825 0.0184 0.5121 0.3089 -0.6072 0.1674 0.1844 0.6026 19 FE2 2py 0.1027 0.0957 0.0609 0.0494 0.0024 1.9399 -1.7771 0.2898 2.4477 20 FE2 3d2- 0.0020 0.0008 -0.0019 0.0063 -0.0007 0.0012 -0.0036 0.0003 0.0038 21 FE2 3d2- -0.0218 -0.0242 0.0249 -0.0451 0.0147 0.0003 0.0182 0.0072 -0.0189 22 FE2 3d2- 0.3511 0.5801 -1.1271 0.2642 -0.5695 -0.5663 0.3833 -0.1626 -0.6702 23 FE2 3d1- -0.0033 -0.0046 -0.0056 -0.0030 -0.0050 -0.0018 0.0029 0.0023 -0.0062 24 FE2 3d1- 0.0178 0.0256 0.0689 0.0134 0.0371 0.0015 -0.0213 -0.0210 0.0389 25 FE2 3d1- 0.1382 0.0912 -1.0505 0.7824 -0.1167 0.2979 -0.1896 0.0369 0.6157 26 FE2 4f3- -0.0166 0.0087 -0.0001 0.0003 0.0005 -0.0002 -0.0004 0.0001 0.0006 27 FE2 4f2- 0.0016 0.0042 0.0065 -0.0028 -0.0010 0.0002 -0.0035 0.0009 0.0006 28 FE2 4f1- -0.0003 0.0001 0.0050 -0.0028 0.0008 -0.0012 0.0010 -0.0010 0.0025 29 H23 1s -0.2510 -0.5715 -0.0304 -0.0697 -0.2316 0.0954 -0.0457 -0.0296 0.0321 30 H23 1s 1.4360 3.1233 0.1635 0.3616 1.3038 -1.8663 0.1760 -0.0775 -0.1534 31 O1 2py -0.0020 -0.0081 0.0047 -0.0012 0.0103 -0.0171 -0.0016 0.0026 0.0025 32 O1 2py 0.0385 -0.0023 -0.0224 0.0015 -0.0620 0.1497 0.0023 -0.0264 -0.0099 33 O1 2py -0.5763 -0.0881 -0.0546 0.0777 0.5643 -1.0233 0.0037 0.1087 0.0289 34 O1 3d2- 0.0195 -0.0160 0.0040 -0.0011 0.0057 0.0250 0.0017 0.0060 -0.0009 35 O1 3d1- 0.0067 0.0027 -0.0439 0.0146 -0.0050 -0.0002 0.0097 -0.0026 0.0031 36 O23 1s -0.1847 -0.3416 -0.0186 0.0303 0.3173 0.3713 -0.0113 0.0423 0.0205 37 O23 1s -0.7355 -1.4361 -0.0805 0.0432 0.7975 1.3116 -0.0314 0.2270 0.0716 38 O23 2px -0.0004 -0.0004 -0.0072 -0.0007 -0.0183 0.0230 0.0086 0.0222 -0.0036 39 O23 2px 0.1332 0.1037 0.0418 0.0178 0.1786 -0.2384 -0.0169 -0.0477 0.0074 40 O23 2px 0.3124 2.4865 0.0778 0.1347 0.0463 -1.7651 0.1237 -0.0053 -0.0929 41 O23 2py -0.0163 -0.0210 -0.0021 -0.0040 -0.0125 0.0055 0.0114 0.0442 -0.0015 42 O23 2py 0.1293 0.3141 0.0155 0.0475 0.1940 -0.1085 -0.0261 -0.1370 -0.0011 43 O23 2py 1.7217 2.7186 0.1331 0.2620 1.1544 -5.1352 0.2439 0.2082 -0.1522 44 O23 2pz 0.0011 -0.0077 0.0450 0.0532 -0.0074 0.0032 -0.0090 0.0017 0.0179 45 O23 2pz -0.0139 0.0285 -0.2879 -0.4439 0.0621 -0.0080 -0.0530 0.0133 -0.1860 46 O23 2pz -0.1106 -0.3695 -0.8106 1.6401 -0.2777 -0.0590 1.4341 -0.3908 -2.3168 47 O23 3d2- -0.0201 0.0117 -0.0022 0.0030 0.0068 0.0198 -0.0025 -0.0054 0.0017 48 O23 3d1- -0.0116 -0.0172 -0.0078 -0.0006 -0.0008 -0.0022 0.0329 -0.0077 -0.0374 49 O23 3d0 -0.0268 -0.0562 -0.0104 0.0009 0.0256 -0.0024 -0.0027 0.0021 0.0029 50 O23 3d1+ -0.0034 -0.0131 0.0457 -0.0191 0.0024 -0.0002 0.0062 -0.0013 -0.0239 51 O23 3d2+ -0.0397 0.0193 0.0024 0.0009 0.0045 0.0187 0.0027 0.0101 -0.0005 52 N12 1s -0.3847 -0.4908 0.1668 -0.1125 0.0423 0.1550 0.1467 -0.0702 -0.2263 53 N12 2px -0.4285 0.2624 0.3734 -0.0449 -0.0683 -0.0343 -0.0090 -0.0062 -0.0002 54 N12 2px 0.7077 -0.5893 -1.1348 0.2015 0.2432 0.0245 -0.0347 0.0806 0.0224 55 N12 2py 0.2154 -0.1782 -0.0232 -0.3400 0.4242 0.0974 0.0440 0.0053 -0.1185 56 N12 2py -0.4561 0.2215 0.0950 0.7001 -0.8846 -0.6764 -0.3165 0.1021 0.5270 57 N12 2pz -0.0675 -0.1183 -0.2541 0.3799 -0.4193 0.0774 0.0575 -0.0244 -0.0358 58 N12 2pz 0.0611 0.2202 0.8260 -1.0545 0.9521 -0.5080 -0.3773 0.1892 0.2697 59 N3 2py -0.2625 0.0940 -0.3609 -0.1063 0.2676 0.0800 0.0190 0.0112 -0.0461 60 N3 2py 0.4588 -0.1275 1.0914 0.1325 -0.6532 -0.3696 -0.1040 -0.0251 0.2141 61 N45 1s -0.2293 -0.3876 -0.1805 0.0543 -0.0175 0.1422 -0.1577 0.0041 0.2070 62 N45 2px -0.4225 0.2773 -0.3332 0.0550 -0.0827 -0.0330 0.0145 -0.0129 -0.0098 63 N45 2px 0.6491 -0.6431 1.0261 -0.1841 0.3224 0.0390 0.0455 0.0658 -0.0022 64 N45 2py 0.2400 -0.2177 0.0476 0.4102 0.2988 0.0815 -0.0247 0.0235 0.0976 65 N45 2py -0.4751 0.3130 -0.1616 -0.8707 -0.6369 -0.6238 0.3041 -0.0642 -0.4910 66 N45 2pz 0.0713 0.0488 -0.1998 0.5098 0.2952 -0.0817 0.0753 -0.0110 -0.0492 67 N45 2pz -0.1405 -0.0833 0.7140 -1.3043 -0.5853 0.5079 -0.4468 0.0320 0.2996 68 N6 2py -0.3111 0.0461 0.2882 0.1942 0.2409 0.0694 -0.0238 0.0238 0.0608 69 N6 2py 0.6089 -0.0040 -0.9240 -0.3477 -0.6373 -0.3444 0.1113 -0.0912 -0.2529 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1138 2.3430 0.4643 0.9299 1.8306 3.6574 0.0627 0.0314 0.0629 0.0314 2px 2.0922 2.1946 0.0000 0.0000 1.5327 3.6208 0.6057 0.3500 0.5718 1.1779 2pz 2.2653 2.4460 0.0000 0.0000 1.6476 3.2724 1.2615 1.5707 1.1611 0.5900 3d0 1.9565 1.0559 0.0000 0.0000 0.0049 0.0097 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1189 1.2532 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0467 1.1197 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0938 2.1773 0.0000 0.0000 1.9069 3.2396 1.8276 -0.0149 1.7469 -0.0173 3d2- 1.0349 1.1121 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1296 1.2286 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8669 14.9446 0.4643 0.9299 6.9403 13.8348 3.7575 1.9372 3.5426 1.7820 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17079704 0.00000000 -1.82197064 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.16966320 0.00000000 -1.82197064 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.62794958 0.00000000 0.96753791 -214.63063691 0.00000000 -454.41963964 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.58182058 0.00000000 0.96753791 -30.59286533 0.00000000 2.37815873 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.89718870 0.00000000 1.45130686 119.89315770 0.00000000 -239.79034639 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.47446728 0.00000000 1.45130686 -16.49103440 0.00000000 32.96550168 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000020 0.00000018 0.00000037 VJTIP -0.00000046 -0.00000194 -0.00000240 VJTIM 0.00000363 0.00000066 0.00000429 ATVX -0.00001196 -0.00000317 -0.00001513 AIVX -0.00000441 -0.00000050 -0.00000491 VJAIP -0.00000223 0.00000149 -0.00000074 VJAIM -0.00000232 0.00000118 -0.00000113 BVATP 0.00000034 -0.00000015 0.00000019 BVATM -0.00000006 -0.00000094 -0.00000100 BJATP 0.00000292 -0.00000071 0.00000221 BJATM 0.00000204 -0.00000055 0.00000149 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001230 -0.00000445 -0.00001675 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7777 -4.5272 -3.2114 -3.2065 -2.9688 -2.9671 -1.5565 -1.5329 -0.9713 -0.8933 1 FE1 1s 0.0006 0.4306 -0.0005 -0.0003 0.0004 -0.0003 0.0168 0.0074 -0.0322 -0.0148 2 FE1 1s 0.0010 0.7579 -0.0005 -0.0004 0.0010 -0.0017 0.0352 0.0154 -0.0682 -0.0324 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0032 0.0250 0.0114 -0.0558 -0.0221 4 FE1 1s 0.0021 0.0257 0.0078 0.0034 0.0014 -0.0074 -0.0578 -0.0278 0.0668 -0.0063 5 FE1 1s -0.0080 -0.0164 0.0271 0.0222 -0.0015 0.0059 0.0053 0.0201 -0.0778 0.0760 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0000 -0.0015 0.0032 0.0023 0.0045 -0.0318 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1083 -0.0238 0.0019 -0.0041 -0.0008 -0.0065 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7162 -0.1571 0.0129 -0.0288 -0.0055 -0.0459 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3878 -0.0844 0.0046 -0.0103 -0.0030 -0.0215 10 FE1 2px -0.0026 0.0002 0.0019 -0.0034 -0.0061 -0.0014 -0.0087 0.0198 0.0052 0.0398 11 FE1 2px 0.0008 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0043 -0.0062 -0.0011 -0.0043 12 FE1 2pz 0.0000 0.0000 -0.0008 -0.0006 0.0235 -0.1074 -0.0046 -0.0020 0.0074 0.0008 13 FE1 2pz -0.0001 -0.0002 -0.0051 -0.0040 0.1554 -0.7112 -0.0318 -0.0140 0.0520 0.0060 14 FE1 2pz -0.0001 0.0006 -0.0029 -0.0022 0.0863 -0.3921 -0.0133 -0.0056 0.0219 -0.0027 15 FE1 2pz 0.0000 -0.0050 -0.0110 -0.0069 0.0004 -0.0016 0.0141 0.0060 -0.0058 0.0624 16 FE1 2pz 0.0012 0.0035 -0.0082 -0.0064 0.0001 0.0021 -0.0049 -0.0064 0.0233 0.0343 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0079 -0.0002 0.1313 -0.0003 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0006 -0.0023 0.0003 0.0531 -0.0055 19 FE1 3d0 0.0017 0.0026 -0.0009 -0.0013 0.0019 -0.0075 0.0020 -0.0027 0.0143 -0.0843 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0056 -0.0117 -0.0123 -0.0393 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0046 -0.0098 -0.0053 -0.0194 22 FE1 3d1+ 0.0039 0.0000 -0.0008 0.0007 -0.0001 -0.0002 0.0016 -0.0049 -0.0020 -0.0281 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0002 0.0000 -0.0041 0.0089 0.0032 0.0190 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0028 0.0072 0.0010 0.0093 25 FE1 3d2+ 0.0034 -0.0001 0.0006 -0.0021 -0.0007 0.0002 0.0002 -0.0022 -0.0011 -0.0144 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0011 -0.0024 -0.0004 -0.0002 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0016 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0007 -0.0001 -0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0005 -0.0002 0.0003 0.0004 30 FE2 1s 0.4359 -0.0007 0.0008 0.0010 0.0001 -0.0006 0.0196 0.0089 -0.0486 0.0326 31 FE2 1s 0.7785 -0.0013 0.0012 0.0017 0.0000 -0.0002 0.0423 0.0194 -0.1064 0.0691 32 FE2 1s 0.5026 -0.0004 0.0031 0.0024 0.0011 -0.0042 0.0296 0.0137 -0.0844 0.0675 33 FE2 1s 0.0097 -0.0016 -0.0069 -0.0045 -0.0030 0.0118 -0.0939 -0.0429 0.1888 -0.0759 34 FE2 1s 0.0031 0.0086 -0.0298 -0.0229 0.0017 -0.0055 0.0108 -0.0125 0.0139 -0.0563 35 FE2 1s 0.0009 0.0006 -0.0028 -0.0024 0.0001 0.0007 -0.0010 -0.0014 0.0085 0.0175 36 FE2 2px 0.0000 0.0000 0.0667 -0.0908 0.0002 0.0001 0.0018 -0.0042 -0.0005 -0.0064 37 FE2 2px 0.0000 0.0000 0.4433 -0.6038 0.0010 0.0004 0.0128 -0.0292 -0.0032 -0.0461 38 FE2 2px 0.0008 0.0000 0.2260 -0.3079 0.0006 0.0002 0.0041 -0.0086 -0.0022 -0.0214 39 FE2 2px 0.0021 -0.0001 -0.0005 0.0025 -0.0001 -0.0002 -0.0105 0.0224 0.0030 0.0429 40 FE2 2px -0.0054 0.0001 -0.0011 -0.0003 -0.0002 -0.0001 -0.0065 0.0118 0.0098 0.0751 41 FE2 2pz -0.0002 0.0000 0.0906 0.0665 0.0003 -0.0015 0.0047 0.0021 -0.0075 -0.0033 42 FE2 2pz -0.0014 0.0002 0.6021 0.4422 0.0022 -0.0098 0.0332 0.0145 -0.0535 -0.0236 43 FE2 2pz -0.0017 0.0000 0.3099 0.2277 0.0012 -0.0049 0.0102 0.0045 -0.0100 -0.0268 44 FE2 2pz 0.0000 -0.0027 -0.0117 -0.0079 -0.0025 0.0099 -0.0360 -0.0172 0.0312 0.1316 45 FE2 2pz 0.0005 0.0022 -0.0083 -0.0066 0.0005 -0.0017 0.0007 -0.0026 -0.0210 0.0787 46 FE2 3d0 0.0016 0.0007 -0.0003 -0.0002 0.0001 -0.0001 -0.0016 -0.0002 0.0296 0.0123 47 FE2 3d0 0.0017 -0.0002 -0.0019 -0.0016 -0.0011 0.0044 -0.0027 -0.0014 0.0201 0.0049 48 FE2 3d0 -0.0077 -0.0019 -0.0045 0.0015 -0.0009 0.0034 0.0007 0.0055 -0.0148 0.0877 49 FE2 3d1+ 0.0078 -0.0001 -0.0010 0.0029 0.0000 0.0000 -0.0010 0.0079 -0.0013 0.0265 50 FE2 3d1+ 0.0047 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0012 0.0067 -0.0022 0.0002 51 FE2 3d1+ 0.0067 -0.0002 -0.0017 0.0029 0.0004 0.0001 0.0057 -0.0124 -0.0068 -0.0502 52 FE2 3d2+ 0.0074 -0.0001 -0.0001 0.0015 0.0003 0.0001 0.0001 0.0045 -0.0056 -0.0092 53 FE2 3d2+ 0.0042 -0.0001 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0034 -0.0040 -0.0143 54 FE2 3d2+ 0.0017 0.0001 -0.0005 0.0013 -0.0006 -0.0002 0.0007 0.0012 0.0014 -0.0107 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0007 0.0002 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0037 0.0000 0.0000 -0.0002 0.0007 0.0002 0.0017 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0008 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0008 -0.0003 0.0005 -0.0001 59 H1 1s -0.0019 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.0995 0.0675 -0.1314 -0.1487 60 H1 1s -0.0029 -0.0008 0.0000 0.0012 0.0004 0.0001 -0.0077 0.0148 -0.0480 -0.0438 61 H23 1s 0.0023 0.0001 0.0000 -0.0003 -0.0001 0.0003 -0.0742 -0.1422 -0.2274 0.1359 62 H23 1s 0.0027 -0.0018 0.0021 0.0006 -0.0001 -0.0005 0.0034 -0.0158 -0.0886 0.0186 63 O1 1s -0.0027 -0.0006 -0.0036 0.0007 0.0037 -0.0020 0.3721 -0.2260 -0.0117 -0.0527 64 O1 1s 0.0016 -0.0007 0.0064 -0.0011 -0.0041 0.0011 -0.4385 0.2733 0.0227 0.1061 65 O1 2px -0.0060 -0.0004 -0.0040 0.0001 0.0032 -0.0018 -0.0344 0.0380 -0.2848 -0.3215 66 O1 2px -0.0048 0.0006 -0.0032 -0.0017 0.0021 -0.0021 -0.0149 0.0163 -0.2305 -0.2742 67 O1 2px 0.0015 0.0018 0.0001 -0.0006 0.0003 0.0008 -0.0238 0.0028 -0.0212 -0.0766 68 O1 2pz -0.0114 0.0006 -0.0038 -0.0004 -0.0034 0.0011 -0.0117 0.0211 0.0104 0.1729 69 O1 2pz -0.0081 -0.0003 -0.0038 0.0002 -0.0032 0.0010 -0.0087 0.0143 0.0122 0.1360 70 O1 2pz -0.0020 0.0019 -0.0041 -0.0017 0.0015 -0.0036 -0.0049 0.0092 0.0361 -0.0325 71 O1 3d0 0.0002 0.0001 0.0000 -0.0005 -0.0004 -0.0004 0.0047 -0.0032 0.0060 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0014 -0.0004 0.0014 -0.0007 -0.0009 0.0005 0.0025 0.0018 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0152 0.0094 -0.0073 -0.0089 74 O23 1s 0.0010 -0.0012 -0.0017 -0.0041 -0.0018 -0.0060 0.3151 0.5274 -0.0085 0.0251 75 O23 1s 0.0000 -0.0011 0.0032 0.0085 0.0034 0.0042 -0.3648 -0.6256 0.0196 -0.0703 76 O23 2px -0.0014 0.0005 0.0014 0.0016 0.0000 0.0025 0.0006 0.0290 0.2545 -0.0352 77 O23 2px 0.0000 -0.0005 0.0032 0.0003 -0.0013 0.0018 -0.0001 0.0092 0.2022 -0.0515 78 O23 2px 0.0065 -0.0020 0.0018 -0.0013 0.0012 -0.0005 0.0161 0.0062 0.0079 -0.0901 79 O23 2py -0.0041 0.0009 0.0015 0.0043 0.0018 0.0047 0.0059 0.0425 0.4188 -0.3091 80 O23 2py -0.0016 -0.0007 0.0030 0.0034 0.0019 0.0036 0.0005 0.0174 0.3359 -0.2685 81 O23 2py -0.0018 -0.0034 0.0015 0.0008 0.0004 -0.0014 0.0257 0.0278 0.0172 -0.0428 82 O23 2pz 0.0069 0.0007 -0.0009 -0.0028 0.0021 0.0042 0.0130 -0.0132 -0.0385 0.0798 83 O23 2pz 0.0053 -0.0009 -0.0006 -0.0042 0.0022 0.0036 0.0093 -0.0071 -0.0223 0.0701 84 O23 2pz 0.0124 0.0033 -0.0059 -0.0085 0.0009 -0.0070 0.0109 -0.0219 0.0481 -0.2548 85 O23 3d2- 0.0005 0.0003 0.0010 0.0006 -0.0003 0.0013 -0.0110 -0.0184 -0.0104 0.0082 86 O23 3d1- -0.0007 0.0005 -0.0004 -0.0019 0.0010 0.0019 0.0008 0.0012 -0.0034 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 -0.0001 0.0006 -0.0004 0.0034 0.0066 0.0102 -0.0080 88 O23 3d1+ -0.0004 0.0003 -0.0007 -0.0005 -0.0002 0.0010 0.0003 0.0004 -0.0021 0.0023 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0012 -0.0008 -0.0010 0.0061 0.0112 0.0066 -0.0026 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0012 0.0070 0.0095 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0015 0.0016 0.0023 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-0.7148 -0.8920 -0.8283 -1.1091 1 FE1 1s -0.0287 -0.0379 0.0176 0.0013 0.0107 -0.0048 0.0039 -0.0003 -0.0004 -0.0012 2 FE1 1s -0.0621 -0.0716 0.0338 0.0018 0.0188 -0.0090 0.0062 -0.0007 -0.0004 -0.0020 3 FE1 1s -0.0453 -0.1003 0.0438 0.0072 0.0378 -0.0226 0.0100 -0.0007 -0.0022 -0.0060 4 FE1 1s -0.0032 0.0617 0.0088 0.0362 0.0715 0.1827 0.1000 0.0052 0.0058 0.0198 5 FE1 1s 0.0440 -0.1523 -0.1195 -0.1520 -0.2978 -0.3790 -0.2013 -0.0199 0.0175 0.0241 6 FE1 1s -0.0565 0.0021 -0.0030 -0.0010 0.0306 0.0031 0.0642 -0.0029 -0.0030 0.0048 7 FE1 2px 0.0041 -0.0031 -0.0042 0.0059 -0.0007 0.0043 -0.0035 0.0005 -0.0022 0.0005 8 FE1 2px 0.0288 -0.0218 -0.0297 0.0422 -0.0053 0.0303 -0.0250 0.0033 -0.0160 0.0036 9 FE1 2px 0.0121 -0.0120 -0.0072 0.0275 0.0037 0.0284 -0.0315 0.0030 -0.0024 0.0017 10 FE1 2px -0.0246 0.0236 0.0341 -0.0036 0.0027 -0.0180 0.0047 -0.0133 0.0720 -0.0065 11 FE1 2px 0.0178 0.0533 0.0159 -0.1161 -0.0245 -0.1207 0.1427 -0.0046 -0.0538 -0.0022 12 FE1 2pz 0.0021 -0.0034 0.0022 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-0.0027 0.0163 0.0077 0.0027 0.0034 -0.1133 48 FE2 3d0 0.1281 -0.0005 -0.0464 -0.0300 -0.1373 -0.0951 -0.0409 -0.0016 0.0113 0.0017 49 FE2 3d1+ -0.0083 0.0049 0.0019 -0.0221 0.0159 0.0180 -0.0101 0.0348 -0.1967 0.3355 50 FE2 3d1+ 0.0042 0.0159 0.0264 -0.0280 0.0147 0.0128 -0.0104 0.0194 -0.1192 0.0800 51 FE2 3d1+ 0.0460 0.0400 0.1016 -0.1204 0.0258 -0.0377 0.0362 0.0169 -0.1637 -0.0119 52 FE2 3d2+ 0.0132 -0.0033 -0.0057 0.0449 -0.0274 -0.0124 0.0293 -0.0046 -0.0735 -0.7090 53 FE2 3d2+ 0.0166 0.0068 0.0161 0.0194 -0.0155 -0.0091 0.0206 0.0082 -0.0709 -0.1674 54 FE2 3d2+ -0.0057 0.0121 -0.0021 0.0715 0.0023 0.0757 -0.0720 0.0168 -0.0281 0.0192 55 FE2 4f0 0.0003 0.0014 0.0003 -0.0001 0.0001 0.0020 0.0013 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0002 0.0004 -0.0003 57 FE2 4f2+ -0.0010 -0.0004 -0.0013 0.0020 -0.0011 -0.0005 0.0011 0.0002 -0.0008 0.0009 58 FE2 4f3+ -0.0001 -0.0014 0.0004 -0.0003 -0.0005 -0.0013 -0.0010 0.0000 -0.0002 -0.0002 59 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0.1781 0.2390 0.2797 0.2796 -0.0262 0.0160 0.0499 0.0017 95 N12 2pz -0.0754 -0.2312 0.1384 0.2023 0.2217 0.2186 -0.0253 0.0047 0.0359 0.0038 96 N12 2pz -0.0790 -0.2823 0.1594 0.2427 0.3035 0.2328 -0.0017 0.0127 0.0696 0.0071 97 N3 1s 0.0085 0.0235 -0.0106 0.0307 -0.0255 0.0329 -0.0804 0.0023 0.0091 -0.0018 98 N3 2px 0.0240 0.0616 -0.0271 0.0780 -0.0759 0.0942 -0.2138 0.0098 0.0222 -0.0045 99 N3 2px 0.0284 0.0206 -0.0082 0.1040 -0.0476 0.0986 -0.2354 0.0167 0.0440 -0.0036 100 N3 2pz -0.0459 -0.1175 0.0511 -0.1678 0.1321 -0.1790 0.4292 -0.0179 -0.0543 0.0089 101 N3 2pz -0.0437 -0.1467 0.0704 -0.2026 0.1748 -0.2281 0.5307 -0.0314 -0.1012 0.0098 102 N45 1s -0.0851 0.0320 -0.0629 0.0263 0.0016 0.0160 0.0251 -0.0082 0.0426 0.0035 103 N45 2px 0.2112 -0.0789 0.1510 -0.0620 -0.0085 -0.0403 -0.0617 0.0206 -0.1076 -0.0104 104 N45 2px 0.2248 -0.0162 0.2377 -0.1260 -0.0015 -0.0528 -0.0571 0.0300 -0.1697 -0.0070 105 N45 2py 0.3657 -0.1283 0.2786 -0.1159 -0.0103 -0.0681 -0.1127 0.0369 -0.1846 -0.0086 106 N45 2py 0.3097 -0.0932 0.2125 -0.0777 -0.0365 -0.0522 -0.1118 0.0340 -0.1604 -0.0053 107 N45 2pz -0.2978 0.0981 -0.2273 0.0898 0.0085 0.0517 0.0859 -0.0310 0.1518 0.0141 108 N45 2pz -0.3332 0.1697 -0.2643 0.1489 0.0063 0.1043 0.1447 -0.0322 0.1820 0.0101 109 N6 1s -0.0197 0.0468 0.0342 -0.0124 0.0126 0.0165 0.0017 0.0085 -0.0451 -0.0008 110 N6 2px -0.0947 0.2320 0.1765 -0.0596 0.0647 0.0841 0.0067 0.0433 -0.2224 -0.0019 111 N6 2px -0.0620 0.2241 0.2213 -0.0648 0.0819 0.0940 -0.0027 0.0482 -0.2447 0.0017 112 N6 2pz -0.0641 0.1622 0.1305 -0.0413 0.0431 0.0557 0.0025 0.0316 -0.1577 -0.0015 113 N6 2pz -0.0687 0.1979 0.1313 -0.0575 0.0544 0.0699 0.0336 0.0335 -0.1774 -0.0003 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8464 -0.9603 -0.2256 -0.1974 -0.1737 -0.1605 -0.1416 -0.1323 -0.1042 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0063 -0.0170 -0.0013 -0.0002 0.0003 0.0002 -0.0242 2 FE1 1s -0.0057 -0.0031 -0.0007 0.0171 -0.0366 -0.0018 0.0030 0.0005 0.0020 -0.0536 3 FE1 1s -0.0019 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0.0274 15 FE1 2pz 0.0079 -0.0456 -0.0014 0.0534 -0.1963 -0.0449 0.1881 0.0653 -0.1208 -0.3329 16 FE1 2pz -0.0171 -0.0138 -0.0143 0.5977 0.8597 0.2788 -1.2496 -0.2618 2.5628 1.1878 17 FE1 3d0 -0.0451 0.0551 0.0078 -0.0002 -0.0198 -0.0050 0.0227 0.0042 -0.0207 -0.0260 18 FE1 3d0 -0.0119 0.0313 0.0043 0.0142 -0.0026 -0.0045 0.0116 0.0019 0.0064 -0.0188 19 FE1 3d0 -0.0244 0.0188 -0.0096 0.0882 0.1412 0.0788 0.0291 -0.0226 -0.0058 0.1309 20 FE1 3d1+ -0.7489 -0.0275 -0.0070 -0.0004 0.0036 -0.0086 -0.0067 -0.0207 0.0061 0.0070 21 FE1 3d1+ -0.2416 -0.0108 -0.0044 -0.0004 0.0026 -0.0161 -0.0063 0.0019 0.0036 0.0023 22 FE1 3d1+ 0.0478 0.0054 -0.0523 0.0125 0.0188 -0.0373 0.1065 -0.3767 -0.0255 0.0865 23 FE1 3d2+ 0.2104 -0.0116 -0.0111 -0.0006 -0.0034 0.0148 0.0063 -0.0016 -0.0048 -0.0020 24 FE1 3d2+ 0.0635 -0.0045 0.0033 -0.0014 -0.0059 0.0053 0.0007 -0.0104 -0.0028 -0.0104 25 FE1 3d2+ -0.0610 0.0058 -0.0455 0.0045 0.0444 0.0796 0.0108 0.2083 0.0079 0.1287 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 30 FE2 1s 0.0099 0.0017 -0.0013 0.0162 -0.0117 0.0003 -0.0106 0.0007 0.0127 -0.0295 31 FE2 1s 0.0188 0.0031 -0.0029 0.0401 -0.0260 -0.0001 -0.0193 0.0021 0.0285 -0.0700 32 FE2 1s 0.0116 0.0078 -0.0020 0.0220 -0.0259 0.0034 -0.0410 -0.0003 0.0298 -0.0545 33 FE2 1s 0.0017 -0.0565 0.0131 -0.2580 0.1405 0.0049 0.1266 -0.0111 -0.2557 0.4416 34 FE2 1s -0.0484 -0.0017 -0.0618 1.4701 1.6538 0.5872 -1.3322 -0.3274 2.8184 2.6362 35 FE2 1s -0.0056 -0.0041 -0.0042 -0.5311 0.1395 0.0055 1.1150 0.0705 3.9602 0.2866 36 FE2 2px 0.0011 -0.0003 0.0024 -0.0002 -0.0006 0.0034 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0084 -0.0024 0.0174 -0.0012 -0.0043 0.0246 -0.0006 -0.0002 -0.0024 -0.0007 38 FE2 2px -0.0084 0.0008 -0.0107 -0.0021 -0.0011 -0.0046 -0.0052 0.0111 -0.0007 0.0000 39 FE2 2px -0.0029 0.0094 -0.0384 0.0367 0.0164 0.1523 0.1039 -0.2116 0.0093 -0.0107 40 FE2 2px 0.0712 -0.0079 0.0799 -0.0141 0.0311 -1.7263 -0.0393 -1.4075 0.0003 0.0041 41 FE2 2pz 0.0005 -0.0004 0.0000 -0.0019 -0.0020 -0.0002 -0.0012 -0.0003 -0.0006 -0.0007 42 FE2 2pz 0.0033 -0.0031 0.0000 -0.0139 -0.0150 -0.0012 -0.0085 -0.0024 -0.0045 -0.0053 43 FE2 2pz 0.0011 0.0055 0.0006 0.0312 0.0014 -0.0019 0.0143 0.0007 0.0178 -0.0303 44 FE2 2pz 0.0023 -0.0510 -0.0043 -0.3528 -0.1026 0.0246 -0.2832 0.0000 -0.1592 0.2813 45 FE2 2pz -0.0074 -0.0051 -0.0126 1.3095 1.3204 0.1047 0.8397 0.0203 1.9768 0.6242 46 FE2 3d0 0.0140 -0.7679 -0.0771 0.0198 0.0155 -0.0009 0.0170 -0.0002 0.0209 0.0018 47 FE2 3d0 0.0036 -0.2114 -0.0199 0.0010 -0.0039 0.0016 0.0120 -0.0024 0.0016 0.0021 48 FE2 3d0 0.0249 -0.0148 0.0306 -0.1382 -0.1024 -0.0903 0.0644 0.1105 -0.2281 -0.0723 49 FE2 3d1+ -0.0964 -0.2718 0.7805 0.0033 0.0026 -0.0169 0.0023 -0.0204 0.0047 -0.0002 50 FE2 3d1+ -0.0643 -0.0697 0.1510 -0.0003 -0.0014 0.0129 0.0014 -0.0058 -0.0005 -0.0019 51 FE2 3d1+ -0.0498 0.0141 -0.1252 -0.0160 -0.0062 -0.2489 0.0382 -0.2504 -0.0386 -0.0098 52 FE2 3d2+ -0.0719 0.3615 0.4319 0.0002 -0.0015 0.0097 0.0004 -0.0060 -0.0014 0.0035 53 FE2 3d2+ -0.0404 0.0942 0.0764 -0.0027 -0.0050 0.0107 0.0003 0.0067 -0.0040 -0.0052 54 FE2 3d2+ -0.0555 -0.0003 -0.0500 0.0270 0.0411 -0.1362 -0.0060 -0.1781 0.0413 0.0784 55 FE2 4f0 -0.0002 0.0008 -0.0001 -0.0002 0.0005 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0005 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0002 0.0000 -0.0007 -0.0001 0.0000 -0.0004 59 H1 1s 0.0480 -0.0126 0.0291 -0.0075 0.0182 -0.0048 0.0193 0.0093 -0.0172 0.0369 60 H1 1s 0.0680 -0.0073 0.0466 0.0377 -0.0559 -0.0681 -0.0459 -0.0010 0.0694 -0.1706 61 H23 1s -0.0465 -0.0134 -0.0316 -0.0148 0.0298 0.0035 0.0345 -0.0041 -0.0295 0.0722 62 H23 1s -0.0661 0.0008 -0.0463 0.0958 -0.0702 0.0362 -0.0104 -0.0002 0.1292 -0.3218 63 O1 1s 0.0601 -0.0059 0.0466 -0.0233 0.0426 -0.0339 0.0296 0.0244 -0.0223 0.0539 64 O1 1s -0.0722 0.0070 -0.0569 0.0782 -0.1387 0.1788 -0.0755 -0.1051 0.0794 -0.2106 65 O1 2px 0.1134 -0.0235 0.0745 0.0197 -0.0293 0.0529 -0.0081 -0.0405 0.0168 -0.0204 66 O1 2px 0.1004 -0.0251 0.0717 -0.0086 -0.0342 0.1066 -0.0342 -0.0747 0.0106 0.0027 67 O1 2px -0.0137 -0.0011 -0.0085 -0.1573 0.1881 0.3689 0.1701 -0.0436 -0.2466 0.6103 68 O1 2pz 0.1020 0.0425 0.1167 -0.0184 -0.0062 -0.0385 0.0281 -0.0475 -0.0037 0.0189 69 O1 2pz 0.0621 0.0399 0.0990 -0.0225 -0.0015 -0.0496 0.0544 -0.0620 -0.0128 0.0386 70 O1 2pz 0.0018 0.0137 0.0517 0.1836 0.1553 -0.1290 -0.1735 -0.5267 0.2580 0.0425 71 O1 3d0 -0.0033 0.0007 -0.0022 -0.0008 0.0007 -0.0036 -0.0019 0.0018 0.0006 0.0002 72 O1 3d1+ -0.0023 0.0003 0.0024 0.0010 0.0012 0.0006 -0.0007 0.0014 0.0008 0.0000 73 O1 3d2+ 0.0033 -0.0011 0.0025 0.0014 -0.0022 0.0032 -0.0010 -0.0021 0.0006 -0.0011 74 O23 1s -0.0566 -0.0047 -0.0464 -0.0431 0.0719 0.0325 0.0623 -0.0165 -0.0387 0.1111 75 O23 1s 0.0682 0.0189 0.0571 0.1475 -0.2088 -0.1705 -0.2170 0.0816 0.1709 -0.4054 76 O23 2px 0.0255 0.0594 0.0289 -0.0150 0.0023 0.0878 0.0163 -0.0551 -0.0112 -0.0033 77 O23 2px 0.0146 0.0609 0.0210 0.0118 -0.0027 0.0480 0.0353 -0.0374 -0.0019 -0.0493 78 O23 2px -0.1133 0.0227 -0.0867 0.2426 -0.0481 0.6261 0.2142 -0.2314 0.2017 -0.2838 79 O23 2py 0.1096 -0.0083 0.0733 -0.0263 0.0423 0.0118 0.0344 -0.0064 -0.0240 0.0581 80 O23 2py 0.1025 -0.0012 0.0704 0.0283 0.0364 0.0754 0.1176 -0.0430 -0.0161 0.0132 81 O23 2py 0.0545 0.0020 0.0331 0.2689 -0.3396 -0.0128 -0.0514 0.0598 0.2882 -1.2913 82 O23 2pz -0.0765 0.0677 -0.1012 -0.0397 -0.0168 0.0280 0.0545 0.0483 -0.0184 0.0350 83 O23 2pz -0.0438 0.0579 -0.0864 -0.0537 -0.0148 0.0259 0.0843 0.0603 -0.0324 0.0670 84 O23 2pz -0.0514 0.0381 -0.1041 0.2651 0.2308 0.5334 -0.4168 0.3509 0.4021 0.0869 85 O23 3d2- -0.0026 -0.0013 -0.0025 0.0020 -0.0026 -0.0040 -0.0028 0.0023 0.0008 -0.0020 86 O23 3d1- -0.0017 -0.0012 0.0020 -0.0017 -0.0018 -0.0005 -0.0004 0.0003 -0.0004 0.0003 87 O23 3d0 0.0032 0.0002 0.0023 -0.0014 0.0002 0.0040 -0.0025 -0.0024 0.0009 0.0011 88 O23 3d1+ -0.0006 -0.0003 0.0011 -0.0012 -0.0010 0.0010 0.0004 0.0029 -0.0008 0.0000 89 O23 3d2+ 0.0020 0.0001 0.0009 -0.0012 0.0018 -0.0006 0.0015 0.0005 -0.0007 0.0003 90 N12 1s 0.0064 -0.0030 -0.0017 0.0088 -0.0311 0.0028 0.0247 -0.0043 -0.0134 -0.0359 91 N12 2px -0.0247 0.0064 0.0041 -0.0107 0.0206 -0.0222 0.0033 0.0647 -0.0061 0.0298 92 N12 2px -0.0541 0.0053 0.0182 0.0022 -0.0111 -0.0031 0.0541 -0.0023 -0.0456 0.0029 93 N12 2py -0.0366 0.0119 0.0050 -0.0169 0.0287 0.0003 0.0259 -0.0395 -0.0132 0.0731 94 N12 2py -0.0760 0.0132 -0.0096 0.0103 0.0122 0.0305 0.1503 -0.1366 -0.0886 0.1554 95 N12 2pz -0.0329 0.0101 0.0042 -0.0053 0.0445 0.0104 -0.0723 -0.0249 0.0788 0.0921 96 N12 2pz -0.0520 0.0123 0.0145 -0.0125 0.0116 0.0046 -0.0314 -0.0766 0.0765 0.0848 97 N3 1s -0.0082 -0.0008 0.0011 0.0044 -0.0125 -0.0085 0.0061 0.0096 -0.0036 -0.0161 98 N3 2px -0.0183 -0.0011 0.0025 0.0070 0.0037 -0.0067 -0.0371 0.0000 0.0326 0.0130 99 N3 2px -0.0539 -0.0008 0.0029 -0.0056 0.0338 0.0203 -0.0818 -0.1496 0.0911 0.0619 100 N3 2pz 0.0567 0.0045 -0.0046 -0.0107 0.0185 0.0141 0.0040 0.0071 0.0091 0.0524 101 N3 2pz 0.0951 0.0069 -0.0148 -0.0239 0.0009 0.0068 0.0484 0.0727 -0.0253 0.0615 102 N45 1s 0.0239 0.0012 0.0210 0.0437 -0.0006 0.0137 0.0089 0.0054 0.0224 -0.0392 103 N45 2px -0.0589 0.0017 -0.0599 -0.0140 0.0287 -0.0943 0.0191 -0.0341 -0.0055 0.0307 104 N45 2px -0.0789 0.0008 -0.1065 0.0342 0.0580 -0.0929 0.1183 -0.0247 0.0089 -0.0112 105 N45 2py -0.1047 -0.0044 -0.1019 -0.0268 0.0345 0.0448 0.0365 0.0435 -0.0338 0.0941 106 N45 2py -0.0969 -0.0043 -0.1058 0.0716 0.0983 0.1282 0.1717 0.1438 -0.0153 0.1554 107 N45 2pz 0.0855 0.0079 0.0851 0.0902 0.0400 -0.0053 0.0742 0.0153 0.1032 -0.0605 108 N45 2pz 0.0990 -0.0027 0.1280 0.0260 -0.0557 -0.0489 -0.0406 0.0613 0.1495 -0.2182 109 N6 1s -0.0254 0.0040 -0.0214 0.0227 0.0024 -0.0148 0.0041 -0.0001 0.0133 -0.0193 110 N6 2px -0.1261 0.0173 -0.1182 0.0136 -0.0203 -0.0053 -0.0250 0.0178 0.0159 -0.0450 111 N6 2px -0.1420 0.0234 -0.1646 -0.0260 -0.0497 0.1134 -0.1044 0.0594 0.0208 -0.0498 112 N6 2pz -0.0898 0.0172 -0.0839 0.0482 0.0241 0.0032 0.0484 0.0016 0.0555 -0.0375 113 N6 2pz -0.0917 0.0152 -0.1137 0.0291 -0.0038 0.0424 0.0466 0.0167 0.0788 -0.1033 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0760 -0.0547 -0.0383 -0.0288 -0.0220 -0.0193 -0.0033 0.0082 0.0142 0.0422 1 FE1 1s 0.0012 -0.0025 -0.0014 -0.0026 0.0065 -0.0063 0.0039 0.0163 0.0163 -0.0035 2 FE1 1s 0.0022 -0.0051 -0.0003 -0.0025 0.0145 -0.0133 0.0032 0.0392 0.0154 -0.0006 3 FE1 1s 0.0039 -0.0068 -0.0147 -0.0193 0.0133 -0.0150 0.0282 0.0269 0.1190 -0.0345 4 FE1 1s -0.1075 0.0130 0.3605 0.2014 0.5366 -0.0060 0.2984 0.7851 -2.1069 0.3316 5 FE1 1s -0.2945 0.8005 3.6742 0.3781 -2.9818 -0.5119 -0.6683 -4.6665 -1.0261 -3.2371 6 FE1 1s 0.1044 0.4703 1.7758 0.4891 -0.7284 -0.0404 -0.6695 -1.6097 -0.8755 -0.6898 7 FE1 2px 0.0023 0.0001 0.0008 -0.0008 -0.0014 0.0025 -0.0016 0.0007 0.0002 -0.0011 8 FE1 2px 0.0165 0.0005 0.0061 -0.0055 -0.0104 0.0184 -0.0119 0.0052 0.0018 -0.0080 9 FE1 2px 0.0192 -0.0034 0.0057 -0.0158 0.0009 0.0089 0.0023 -0.0106 -0.0091 0.0059 10 FE1 2px -0.5089 -0.1216 -0.0732 0.4054 -0.0256 0.1034 -0.0820 0.0307 0.0388 -0.0393 11 FE1 2px 0.2214 1.1268 -0.0730 0.2633 -0.4937 0.4514 -0.4340 1.0959 0.4986 -0.9896 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0007 -0.0002 -0.0029 0.0034 0.0086 -0.0034 -0.0012 13 FE1 2pz -0.0054 -0.0050 0.0002 -0.0048 -0.0012 -0.0212 0.0246 0.0622 -0.0249 -0.0088 14 FE1 2pz -0.0083 -0.0024 0.0052 0.0006 -0.0385 -0.0261 0.0139 -0.0131 0.0051 -0.0188 15 FE1 2pz 0.0807 -0.0116 -0.2936 -0.1573 0.2628 0.3275 -0.5016 0.2421 0.6964 0.3912 16 FE1 2pz -0.1355 -0.4555 -1.1980 -0.3110 1.3687 -0.0624 1.4629 3.3799 0.6726 1.6829 17 FE1 3d0 0.0031 0.0004 0.0013 0.0009 0.0304 -0.0061 0.0825 0.0236 0.0747 0.0158 18 FE1 3d0 0.0023 0.0025 0.0188 0.0046 0.0220 -0.0065 0.0872 0.0084 -0.0084 -0.0286 19 FE1 3d0 0.0307 -0.0127 -0.3616 0.1612 -0.5014 -0.1835 -0.4425 -0.9615 0.0178 0.0451 20 FE1 3d1+ -0.0175 -0.0233 0.0046 0.0188 -0.0251 0.0591 -0.0053 -0.0077 -0.0069 0.0106 21 FE1 3d1+ 0.0143 0.0026 0.0025 0.0059 -0.0282 0.0377 -0.0043 0.0036 0.0050 0.0093 22 FE1 3d1+ 0.1442 -0.0341 -0.0209 0.0292 0.3199 -0.1492 0.1944 -0.2616 -0.2732 0.1013 23 FE1 3d2+ 0.0146 0.0151 -0.0018 0.0014 -0.0273 0.0356 0.0093 0.0242 0.0147 -0.0083 24 FE1 3d2+ -0.0187 -0.0215 0.0055 -0.0069 -0.0327 0.0253 -0.0069 0.0238 0.0279 -0.0035 25 FE1 3d2+ 0.3646 0.4768 -0.1212 0.3544 0.2897 -0.0575 0.1796 -0.1225 -0.3113 -0.0200 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0007 0.0011 -0.0019 -0.0008 0.0006 0.0004 27 FE1 4f1+ -0.0005 -0.0006 0.0001 -0.0002 0.0003 -0.0002 -0.0004 0.0003 0.0000 -0.0014 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0006 0.0005 -0.0013 0.0002 -0.0008 0.0001 0.0011 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0006 -0.0001 -0.0008 0.0001 -0.0012 0.0001 30 FE2 1s -0.0014 -0.0013 0.0057 0.0045 -0.0274 -0.0075 -0.0313 0.0083 0.0377 0.0899 31 FE2 1s -0.0017 -0.0042 0.0059 0.0081 -0.0641 -0.0179 -0.0619 0.0193 0.0655 0.1826 32 FE2 1s -0.0095 0.0024 0.0407 0.0187 -0.0596 -0.0154 -0.1105 0.0169 0.1700 0.3023 33 FE2 1s -0.0350 -0.0570 -0.2230 -0.0096 -0.3340 -0.3930 1.1887 0.1342 -2.2464 -2.3430 34 FE2 1s -0.1102 -0.7409 -3.2973 -0.4512 2.2808 0.1347 0.3423 4.5499 4.0230 4.6768 35 FE2 1s 0.1524 -0.4832 -1.9679 -0.4844 1.0632 0.3282 0.5328 1.3994 0.5082 0.4532 36 FE2 2px 0.0018 0.0001 0.0006 -0.0030 -0.0037 0.0030 -0.0016 0.0032 0.0032 -0.0035 37 FE2 2px 0.0133 0.0008 0.0042 -0.0223 -0.0275 0.0221 -0.0118 0.0236 0.0234 -0.0260 38 FE2 2px 0.0070 0.0056 -0.0019 0.0098 -0.0200 0.0161 -0.0099 0.0197 0.0132 -0.0215 39 FE2 2px -0.3596 -0.3295 0.0368 -0.1256 0.3760 -0.2695 0.2301 -0.4664 -0.2988 0.5005 40 FE2 2px 1.0215 -0.3598 0.3731 -1.5773 -0.3767 -0.3812 -0.2513 0.0441 0.3680 0.0760 41 FE2 2pz 0.0013 0.0004 -0.0016 -0.0013 0.0092 0.0052 0.0001 -0.0032 0.0027 -0.0050 42 FE2 2pz 0.0098 0.0026 -0.0116 -0.0092 0.0674 0.0380 0.0009 -0.0236 0.0200 -0.0367 43 FE2 2pz 0.0078 0.0014 -0.0033 0.0024 0.0093 0.0078 0.0104 -0.0423 -0.0318 -0.0338 44 FE2 2pz -0.1746 -0.0584 0.0873 -0.0154 -0.5109 -0.3437 -0.0865 1.1562 0.2400 0.9725 45 FE2 2pz 0.2534 -0.4989 -2.7347 -0.7177 2.2727 0.9960 -0.4016 1.8706 1.4205 1.2462 46 FE2 3d0 -0.0044 0.0141 0.0690 0.0194 0.0085 -0.0037 0.0272 -0.0295 0.0197 -0.0050 47 FE2 3d0 0.0029 0.0061 0.0369 0.0159 0.0604 0.0067 0.0495 0.0110 -0.0473 -0.0208 48 FE2 3d0 -0.0730 -0.1153 -0.3910 -0.4624 -0.6113 0.1291 -1.0968 0.9231 0.9972 0.7094 49 FE2 3d1+ 0.0028 0.0479 -0.0064 0.0092 0.0063 -0.0109 0.0054 -0.0050 -0.0077 0.0098 50 FE2 3d1+ -0.0320 0.0082 -0.0092 0.0105 -0.0021 0.0019 -0.0004 0.0002 0.0029 -0.0111 51 FE2 3d1+ -0.0016 -0.2724 0.1308 -0.2693 0.0657 0.0010 -0.0975 0.0513 0.1157 -0.0367 52 FE2 3d2+ 0.0423 -0.0328 0.0096 -0.0126 0.0012 -0.0060 -0.0076 0.0046 0.0003 -0.0029 53 FE2 3d2+ -0.0169 -0.0279 0.0105 -0.0043 -0.0021 0.0094 -0.0113 0.0097 0.0136 -0.0019 54 FE2 3d2+ 0.4286 0.2691 -0.1125 0.0506 0.0260 -0.2383 0.1629 -0.2110 -0.1378 0.1554 55 FE2 4f0 -0.0007 0.0007 0.0020 0.0009 0.0005 -0.0003 0.0012 0.0004 -0.0015 -0.0008 56 FE2 4f1+ -0.0012 0.0007 0.0004 -0.0018 -0.0011 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0010 -0.0013 0.0009 -0.0014 -0.0008 0.0005 0.0003 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0000 0.0001 -0.0010 0.0005 59 H1 1s -0.0329 -0.0492 -0.0089 0.0006 -0.0195 0.0128 0.0155 0.0184 -0.0796 -0.0231 60 H1 1s 0.3006 0.2600 0.0357 -0.1381 -0.1137 -0.1055 0.0451 0.1978 -0.2244 -0.2203 61 H23 1s 0.0145 0.0372 -0.0289 -0.0087 -0.0369 -0.0543 -0.0117 0.0601 -0.1129 -0.0475 62 H23 1s -0.2521 -0.2746 0.0634 0.1380 0.0533 0.0553 0.2566 0.0825 -0.5294 -0.2990 63 O1 1s -0.0459 -0.0362 -0.0001 0.0275 0.0082 -0.0115 0.0457 -0.0151 -0.0471 -0.0124 64 O1 1s 0.0395 0.0339 0.0183 -0.0377 -0.0382 0.0422 -0.1162 0.0574 0.1515 0.0583 65 O1 2px 0.0867 0.1159 0.0141 -0.0063 0.0507 -0.0407 0.0157 -0.0247 0.0702 -0.0427 66 O1 2px 0.0431 0.1332 0.0126 0.0026 0.0579 -0.0762 -0.0253 -0.0668 0.1997 -0.0033 67 O1 2px -1.6220 -1.5400 -0.1179 0.6498 -0.1390 0.2296 0.3012 -0.1782 -0.9500 0.6609 68 O1 2pz -0.0150 0.0196 0.0454 0.0750 0.0761 0.0426 -0.0216 0.0511 -0.0337 -0.0658 69 O1 2pz -0.0113 0.0207 0.0746 0.0922 0.1954 0.0810 -0.0117 0.0833 -0.0861 -0.0809 70 O1 2pz 0.2168 -0.3740 -0.3700 -0.5648 -0.5849 -0.8340 0.4995 -1.1555 0.0671 0.4474 71 O1 3d0 -0.0019 0.0016 -0.0004 0.0018 0.0024 -0.0026 0.0011 -0.0034 0.0005 0.0025 72 O1 3d1+ 0.0002 -0.0012 -0.0013 -0.0011 -0.0029 -0.0030 0.0033 -0.0058 -0.0025 -0.0055 73 O1 3d2+ 0.0017 0.0015 -0.0011 -0.0033 -0.0025 -0.0008 -0.0011 0.0044 -0.0079 -0.0054 74 O23 1s 0.0245 0.0392 0.0117 -0.0259 -0.0369 -0.0209 0.0304 0.0391 -0.0383 -0.0905 75 O23 1s 0.0269 -0.0352 0.0163 0.0649 0.1001 0.0476 -0.0435 -0.0978 0.0649 0.3532 76 O23 2px -0.0814 0.0444 -0.0154 -0.1031 -0.0865 -0.0605 -0.1195 0.1024 0.0276 -0.0215 77 O23 2px -0.1113 0.0533 -0.0104 -0.1513 -0.1174 -0.1002 -0.1624 0.1901 -0.0108 -0.0864 78 O23 2px -0.1162 -0.3161 -0.2714 1.4883 1.5328 0.4996 1.3126 -1.7556 -0.8534 0.5683 79 O23 2py 0.1171 0.0791 -0.0548 0.0331 -0.0450 -0.0872 -0.0471 0.0618 -0.0943 0.1035 80 O23 2py 0.1001 0.0912 -0.0601 0.0735 0.0469 -0.1121 0.0064 0.0935 -0.3025 0.1117 81 O23 2py -1.3100 -1.3947 0.3839 -0.0654 0.6582 1.0141 0.0621 -0.7208 1.1868 -0.4750 82 O23 2pz 0.0128 0.0038 0.1215 -0.0754 0.1498 0.0256 0.0096 0.0391 -0.0600 -0.0411 83 O23 2pz 0.0143 0.0201 0.1847 -0.1006 0.3163 0.0967 0.0118 0.1002 -0.1186 -0.0195 84 O23 2pz -0.1119 0.2232 -1.1010 1.2719 -1.1470 -0.4724 0.4715 -0.8605 0.2478 -1.0617 85 O23 3d2- -0.0033 -0.0042 -0.0029 0.0022 -0.0006 -0.0020 0.0004 0.0029 -0.0146 -0.0036 86 O23 3d1- 0.0015 -0.0032 0.0037 -0.0004 0.0069 0.0001 -0.0070 0.0051 0.0016 0.0150 87 O23 3d0 0.0019 -0.0008 0.0019 -0.0012 -0.0017 0.0044 -0.0004 -0.0012 0.0039 -0.0007 88 O23 3d1+ -0.0025 0.0048 0.0009 -0.0025 0.0009 0.0067 0.0006 0.0031 0.0013 0.0113 89 O23 3d2+ -0.0031 -0.0014 0.0017 -0.0012 0.0010 -0.0013 -0.0013 -0.0015 0.0100 0.0031 90 N12 1s 0.0043 -0.0043 0.0042 0.0025 0.0155 0.0024 -0.0027 0.0670 -0.0276 0.0109 91 N12 2px -0.0527 -0.0103 -0.0163 -0.0743 0.0832 -0.2130 0.0391 -0.1565 0.0039 0.1206 92 N12 2px -0.3023 -0.1951 -0.0869 -0.2171 0.1563 -0.5993 -0.0068 -0.4713 0.1035 0.4807 93 N12 2py 0.0211 -0.0003 -0.0301 0.0674 -0.1036 0.1304 0.1133 -0.0691 0.0424 0.0486 94 N12 2py 0.1583 0.0989 -0.2230 0.3036 -0.2335 0.3750 0.3055 -0.2713 0.0507 0.2919 95 N12 2pz -0.0320 -0.0139 0.0496 -0.0205 0.0265 -0.0143 -0.2422 -0.1630 -0.0782 -0.1246 96 N12 2pz -0.0843 -0.0391 0.1629 -0.0713 0.1112 -0.0059 -0.6455 -0.4384 -0.1683 -0.5110 97 N3 1s -0.0003 0.0011 0.0017 -0.0029 0.0134 -0.0053 0.0034 0.0248 -0.0190 0.0132 98 N3 2px 0.0147 0.0140 0.0163 0.0251 -0.0098 0.0841 -0.0393 -0.0833 -0.0680 0.1299 99 N3 2px -0.0041 0.0261 0.0845 0.1143 0.0398 0.2262 -0.0098 -0.2745 -0.2544 0.4036 100 N3 2pz 0.0185 0.0318 0.0035 0.0137 -0.0511 0.0622 -0.0637 -0.0846 -0.0028 -0.0050 101 N3 2pz 0.0811 0.1045 0.0332 0.0343 -0.0652 0.1912 -0.1186 -0.2203 -0.0192 -0.0252 102 N45 1s -0.0007 -0.0124 -0.0026 0.0009 -0.0707 -0.0226 -0.0125 0.0074 -0.0147 0.0256 103 N45 2px -0.1742 0.1707 -0.0270 0.2314 0.0845 -0.0546 -0.0248 0.0187 0.0455 -0.0598 104 N45 2px -0.6785 0.3911 -0.0762 0.6541 0.2157 -0.1304 -0.1707 0.0456 0.1688 -0.2034 105 N45 2py 0.1064 -0.1329 0.1116 0.0390 0.0730 -0.0007 0.0186 0.0068 0.0297 -0.1100 106 N45 2py 0.4347 -0.3324 0.2521 0.0325 0.0919 -0.0571 0.0076 -0.0828 0.0095 -0.3760 107 N45 2pz 0.0600 -0.0611 0.2450 0.1483 -0.1680 -0.1505 -0.0404 0.0249 0.0814 0.0697 108 N45 2pz 0.0960 -0.2200 0.6258 0.3969 -1.2287 -0.6418 -0.5562 0.4275 0.7701 0.4975 109 N6 1s -0.0027 0.0050 -0.0036 0.0097 -0.0226 -0.0184 0.0014 -0.0057 -0.0246 0.0223 110 N6 2px 0.0130 -0.0554 -0.0678 0.1519 -0.0070 -0.0695 -0.0510 0.0028 0.0043 0.0585 111 N6 2px 0.0391 -0.1450 -0.1891 0.5014 0.1046 -0.2881 -0.0329 -0.0554 -0.0734 0.3410 112 N6 2pz -0.1005 0.1022 0.1242 -0.0681 -0.0870 0.0221 0.0591 -0.0268 -0.0271 0.0530 113 N6 2pz -0.3125 0.2711 0.3367 -0.2820 -0.4657 -0.0009 0.0646 0.0003 0.0134 0.3846 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0507 0.0778 0.0884 0.1198 0.1241 0.1578 0.1626 0.1967 0.2088 0.2169 1 FE1 1s -0.0354 -0.0033 -0.0640 0.0072 0.0828 -0.0044 0.0347 -0.0065 0.0101 -0.0096 2 FE1 1s -0.0699 -0.0066 -0.1226 0.0231 0.1604 0.0047 0.0435 0.0032 0.0152 -0.0162 3 FE1 1s -0.1134 -0.0133 -0.2297 -0.0181 0.2859 -0.0755 0.2322 -0.0887 0.0537 -0.0440 4 FE1 1s 0.8632 0.5921 1.8250 1.1767 -0.5516 1.3963 -3.0368 0.2938 -0.3299 0.1668 5 FE1 1s -0.5982 4.0567 5.6037 5.4850 6.5749 -1.5726 6.3815 3.5409 3.0849 -2.2566 6 FE1 1s 0.0253 0.4648 0.5666 0.5283 0.3972 -0.1030 0.5265 0.3119 0.0620 -0.0951 7 FE1 2px 0.0023 0.0046 -0.0026 0.0029 0.0010 -0.0152 -0.0064 -0.0022 -0.0058 -0.0007 8 FE1 2px 0.0170 0.0332 -0.0188 0.0211 0.0072 -0.1110 -0.0464 -0.0163 -0.0425 -0.0046 9 FE1 2px 0.0130 0.0337 -0.0278 0.0279 -0.0033 -0.0857 -0.0358 -0.0095 -0.0461 -0.0209 10 FE1 2px -0.2127 -0.8361 0.5980 -0.3899 0.1861 1.1458 0.5066 0.0515 0.7393 0.3539 11 FE1 2px -0.2299 0.2548 0.6965 -0.6185 0.4601 -0.8204 -0.4097 0.1829 -0.0093 -0.4880 12 FE1 2pz -0.0003 -0.0002 -0.0026 -0.0020 0.0005 -0.0047 0.0137 0.0001 -0.0007 0.0002 13 FE1 2pz -0.0023 -0.0015 -0.0187 -0.0150 0.0032 -0.0345 0.0996 0.0009 -0.0049 0.0016 14 FE1 2pz -0.0172 0.0147 0.0036 0.0134 0.0301 -0.0338 0.0998 0.0391 -0.0114 -0.0003 15 FE1 2pz 0.1724 -0.6123 -0.1606 -0.9824 -1.7227 0.1387 -1.2002 -0.7459 0.3327 0.1411 16 FE1 2pz 0.2282 -1.3497 -1.7284 -1.5856 -1.4712 0.3491 -1.6161 -1.1797 -0.6021 0.4747 17 FE1 3d0 -0.0116 0.0172 0.0227 0.0279 0.0429 0.0267 -0.0434 -0.0927 0.0219 -0.0135 18 FE1 3d0 0.0218 0.0464 0.0717 0.0516 0.0473 0.0231 -0.0321 -0.1266 0.0244 -0.0155 19 FE1 3d0 -0.5125 -0.1570 -0.9618 0.0091 0.3192 -0.0965 0.5891 3.2639 -1.1896 0.3165 20 FE1 3d1+ 0.0179 -0.0011 -0.0008 -0.0046 0.0050 -0.0538 -0.0126 -0.0043 0.0016 -0.0336 21 FE1 3d1+ 0.0199 0.0070 0.0016 -0.0282 0.0080 0.0261 0.0226 -0.0036 0.0469 -0.0293 22 FE1 3d1+ -0.3097 -0.0640 -0.0026 0.0841 -0.1000 0.1513 -0.0858 0.0021 -0.2911 -0.2751 23 FE1 3d2+ 0.0100 0.0151 -0.0010 0.0019 -0.0021 0.0247 0.0191 0.0029 0.0500 -0.0070 24 FE1 3d2+ 0.0281 0.0104 -0.0037 0.0226 0.0000 -0.0193 0.0142 0.0002 0.0498 0.0402 25 FE1 3d2+ -0.5472 -0.1473 0.1054 -0.1823 -0.0166 -0.1707 -0.3561 0.1363 -0.7345 -0.0245 26 FE1 4f0 -0.0014 0.0010 -0.0002 0.0011 0.0015 0.0011 -0.0002 0.0018 -0.0005 -0.0001 27 FE1 4f1+ -0.0017 0.0004 0.0002 0.0003 -0.0012 -0.0002 -0.0003 -0.0004 -0.0001 -0.0026 28 FE1 4f2+ 0.0010 -0.0005 0.0001 -0.0003 0.0002 0.0009 0.0005 0.0004 0.0014 0.0016 29 FE1 4f3+ -0.0001 -0.0003 -0.0006 0.0007 0.0012 0.0007 -0.0021 -0.0010 0.0005 -0.0002 30 FE2 1s -0.0479 0.0251 0.0276 0.0279 0.0033 0.0080 -0.0118 -0.0166 -0.0144 0.0036 31 FE2 1s -0.0995 0.0501 0.0575 0.0644 0.0154 0.0235 -0.0434 -0.0420 -0.0234 0.0073 32 FE2 1s -0.1528 0.0896 0.0893 0.0618 -0.0292 -0.0060 0.0503 -0.0220 -0.0802 0.0138 33 FE2 1s 1.1639 -0.4908 -0.5178 0.1785 1.0716 0.8683 -2.3049 -1.1341 1.1734 -0.2665 34 FE2 1s -1.0136 -4.0482 -6.5389 -5.8157 -6.0570 0.7788 -4.4796 -2.9554 -3.3005 2.2676 35 FE2 1s 0.2716 -0.4759 -0.4005 -0.6333 -0.6882 0.0200 -0.3418 -0.5082 -0.1324 0.1196 36 FE2 2px 0.0024 -0.0094 -0.0011 0.0154 -0.0034 -0.0007 0.0012 -0.0023 -0.0042 -0.0014 37 FE2 2px 0.0177 -0.0696 -0.0081 0.1138 -0.0249 -0.0053 0.0086 -0.0168 -0.0311 -0.0103 38 FE2 2px -0.0044 -0.0533 -0.0063 0.0688 -0.0246 -0.0106 -0.0003 -0.0085 -0.0206 -0.0364 39 FE2 2px 0.1184 1.2395 -0.1228 -1.2792 0.3481 0.1302 -0.0908 0.1408 0.3433 0.6890 40 FE2 2px 1.0184 0.1160 -0.4116 0.5380 -0.1643 0.8666 0.3956 -0.0566 -0.1486 -0.1980 41 FE2 2pz 0.0012 -0.0009 -0.0022 0.0043 0.0090 0.0048 -0.0103 0.0031 0.0044 -0.0030 42 FE2 2pz 0.0085 -0.0068 -0.0160 0.0315 0.0662 0.0355 -0.0765 0.0230 0.0327 -0.0220 43 FE2 2pz 0.0038 0.0316 0.0332 0.0586 0.0653 0.0229 -0.0260 0.0207 0.0035 -0.0125 44 FE2 2pz -0.1083 -0.4659 -0.3251 -0.9123 -1.2416 -0.0794 -0.4920 -1.6046 0.2249 0.2345 45 FE2 2pz 0.1421 -1.3426 -1.7387 -1.8446 -1.9663 0.1834 -1.2832 -0.9896 -0.7006 0.5436 46 FE2 3d0 -0.0097 0.0221 0.0046 0.0226 0.0455 0.0156 -0.0105 -0.0436 -0.0200 0.0019 47 FE2 3d0 0.0285 0.0260 0.0203 0.0184 0.0102 0.0261 -0.0364 -0.0525 -0.0121 -0.0013 48 FE2 3d0 -0.1922 -1.0351 -0.4133 -0.9684 -1.1980 -0.4673 -0.1339 0.2272 1.3139 -0.1825 49 FE2 3d1+ -0.0180 0.0124 0.0158 -0.0406 0.0220 -0.0002 -0.0118 -0.0031 -0.0423 0.0380 50 FE2 3d1+ 0.0045 -0.0312 -0.0157 0.0366 -0.0106 -0.0021 -0.0080 -0.0059 -0.0575 0.0189 51 FE2 3d1+ 0.3809 0.1827 0.0947 0.2112 0.0654 -0.2268 0.1543 0.1190 1.4439 0.2215 52 FE2 3d2+ 0.0033 0.0189 0.0139 -0.0141 0.0074 -0.0284 -0.0003 0.0040 0.0862 -0.0249 53 FE2 3d2+ 0.0230 0.0101 -0.0035 0.0316 -0.0086 -0.0387 -0.0019 0.0052 0.0736 0.0303 54 FE2 3d2+ -0.2063 -0.3251 -0.2388 -0.0733 -0.0528 0.9190 0.1005 -0.1206 -2.0696 0.4900 55 FE2 4f0 0.0011 0.0005 0.0009 0.0010 -0.0003 -0.0001 0.0011 0.0009 -0.0010 0.0004 56 FE2 4f1+ -0.0003 0.0002 -0.0007 0.0013 -0.0011 0.0000 0.0001 -0.0003 -0.0002 -0.0038 57 FE2 4f2+ -0.0002 -0.0006 -0.0009 0.0012 -0.0010 -0.0001 -0.0004 -0.0002 -0.0013 -0.0025 58 FE2 4f3+ 0.0000 0.0010 0.0007 0.0019 0.0016 0.0009 -0.0023 -0.0004 0.0010 -0.0005 59 H1 1s 0.0014 -0.0009 0.0013 -0.0383 -0.0828 -0.0137 0.0551 0.0353 -0.0049 -0.1603 60 H1 1s 0.1482 -0.0073 0.0760 -0.4192 -0.7829 -0.0452 0.7092 0.1865 -0.3264 -2.2050 61 H23 1s 0.0893 -0.0265 0.0269 -0.0487 -0.0938 -0.0610 0.0857 0.0655 -0.0226 0.1799 62 H23 1s 0.5982 -0.1293 0.3158 -0.3719 -0.7648 -0.7812 1.0837 0.2582 -0.0546 2.2661 63 O1 1s 0.0150 0.0010 0.0236 -0.0590 -0.0665 0.0116 0.0638 -0.0118 0.0129 -0.0234 64 O1 1s -0.0199 -0.0617 -0.1441 0.5597 0.3274 -0.1755 -0.6100 -0.0342 0.0109 0.2046 65 O1 2px 0.0724 0.0084 0.0389 -0.0354 0.0117 -0.0067 0.0030 -0.0131 0.0613 0.2254 66 O1 2px 0.1007 -0.0137 0.0333 -0.0997 0.1012 0.0003 0.0069 0.0519 0.2377 0.7213 67 O1 2px -0.5372 -0.2027 -0.3799 0.6429 0.5703 0.0114 -1.1219 0.1089 0.7955 1.8327 68 O1 2pz -0.0349 -0.0185 0.0286 -0.0626 0.1011 -0.0784 0.0186 0.0370 -0.0143 -0.0025 69 O1 2pz -0.0683 -0.0199 0.1633 -0.1064 0.2242 -0.1805 0.0414 0.0929 -0.0404 0.0142 70 O1 2pz 0.6921 1.0101 -2.9743 -0.4621 -1.0672 1.1183 -0.5287 -0.0886 -1.7386 0.8181 71 O1 3d0 -0.0008 -0.0005 0.0007 -0.0013 0.0068 0.0114 -0.0114 -0.0015 -0.0075 0.0070 72 O1 3d1+ 0.0022 0.0070 -0.0147 -0.0044 0.0037 -0.0031 0.0001 -0.0014 0.0002 -0.0013 73 O1 3d2+ 0.0041 -0.0014 0.0007 -0.0031 -0.0078 -0.0007 -0.0016 0.0075 -0.0041 -0.0153 74 O23 1s 0.1017 -0.0060 0.0567 -0.0235 -0.1014 -0.0801 0.0799 -0.0530 -0.0503 0.0439 75 O23 1s -0.3919 0.0604 -0.1418 0.0000 0.6638 0.7971 -0.7889 0.2166 0.2867 -0.3457 76 O23 2px 0.0835 0.0010 0.0179 0.0005 0.1059 0.0098 -0.0459 0.0069 -0.1884 0.0746 77 O23 2px 0.2411 0.0263 0.1192 -0.0696 0.2058 0.0917 -0.0739 -0.0374 -0.4733 0.2229 78 O23 2px -1.7559 -0.6449 -0.4218 0.5507 -1.3747 -0.7017 0.7568 -0.4849 -1.4485 1.5967 79 O23 2py -0.0551 0.0233 -0.0236 0.0222 0.0637 0.0072 0.0190 0.0510 0.1804 0.1866 80 O23 2py 0.0366 0.1248 0.0954 0.0593 0.1035 -0.0178 0.0945 -0.0187 0.5286 0.6293 81 O23 2py 0.9916 0.4478 0.6300 -0.7137 -0.5694 -1.0495 1.8107 -0.4623 0.9437 1.3041 82 O23 2pz 0.0691 0.0151 -0.1259 0.0835 0.0599 0.0562 0.1267 0.0802 0.0122 -0.0231 83 O23 2pz 0.1659 0.1300 -0.1374 0.2329 0.0780 0.1375 0.2668 0.2039 0.0045 -0.0589 84 O23 2pz -1.4659 -2.5734 -1.5161 -1.8810 -0.3349 -0.3628 -1.6826 0.0462 -1.3229 0.6926 85 O23 3d2- 0.0094 -0.0030 0.0027 -0.0115 -0.0087 0.0036 0.0017 0.0164 0.0153 0.0141 86 O23 3d1- 0.0018 0.0142 0.0103 -0.0005 -0.0112 -0.0062 -0.0090 0.0032 -0.0003 -0.0023 87 O23 3d0 0.0001 0.0011 -0.0001 0.0112 0.0086 0.0031 -0.0218 -0.0055 0.0134 -0.0106 88 O23 3d1+ 0.0026 0.0015 0.0041 0.0074 -0.0091 0.0106 0.0019 0.0021 -0.0055 0.0019 89 O23 3d2+ -0.0008 0.0067 0.0031 -0.0092 0.0106 0.0094 0.0052 -0.0045 0.0158 -0.0105 90 N12 1s -0.0043 -0.0097 -0.0577 -0.0168 0.0324 -0.0553 -0.0003 -0.0241 -0.0194 0.0054 91 N12 2px 0.1070 -0.1894 0.1071 0.0496 0.0014 -0.0866 -0.0293 0.0278 0.0219 -0.0435 92 N12 2px 0.4275 -0.8730 0.3972 0.1600 -0.0877 -0.2293 -0.1555 0.4680 0.3562 -0.1809 93 N12 2py 0.0881 0.0614 0.0661 -0.0200 -0.0615 0.0504 -0.0587 0.0899 -0.0510 0.0448 94 N12 2py 0.0919 0.0586 0.1498 -0.2720 -0.4962 0.7635 -0.4707 1.1044 -0.3995 0.1551 95 N12 2pz -0.0809 0.0560 0.0155 0.0248 -0.1349 0.0397 -0.0279 -0.1643 0.0022 0.0772 96 N12 2pz -0.1383 0.1740 0.2704 -0.0321 -0.8399 0.6871 -0.3955 -1.6796 0.5147 0.2353 97 N3 1s -0.0097 -0.0173 -0.0288 -0.0046 0.0048 0.0491 0.0326 -0.0087 0.0100 0.0011 98 N3 2px 0.1131 -0.0821 -0.0454 -0.0294 0.0766 -0.0329 0.0302 -0.0569 0.0098 -0.0106 99 N3 2px 0.3491 -0.3745 -0.0248 -0.1534 0.4974 0.1677 0.4678 -0.6677 0.2799 -0.1689 100 N3 2pz 0.0845 -0.0056 0.0704 -0.0453 0.0019 -0.0290 -0.0485 -0.0912 -0.0059 -0.0594 101 N3 2pz 0.3041 0.0029 0.2898 -0.1395 -0.1085 -0.4243 -0.5487 -0.6990 -0.0656 -0.1570 102 N45 1s 0.0022 0.0075 0.0317 0.0652 -0.0032 0.0103 0.0391 -0.0161 -0.0104 0.0123 103 N45 2px 0.1242 0.0532 -0.1349 0.0199 -0.0563 -0.0347 -0.0333 0.0290 0.1073 -0.0573 104 N45 2px 0.5399 0.4083 -0.5686 0.1811 -0.2259 -0.4115 -0.2093 0.3276 1.3328 -0.4520 105 N45 2py 0.0516 -0.1065 -0.0371 -0.1272 0.0190 0.0307 -0.0468 0.0364 0.0166 0.0221 106 N45 2py -0.0509 -0.4634 -0.1156 -0.8701 0.2858 0.3253 -0.3861 0.4352 -0.4063 0.0822 107 N45 2pz 0.0159 -0.0047 -0.0472 -0.0090 -0.0341 0.0337 -0.0344 0.0366 -0.0325 -0.0361 108 N45 2pz 0.0341 -0.6885 -0.6482 -0.2716 -0.7971 0.1308 -0.1714 0.0915 -0.1144 -0.0739 109 N6 1s -0.0279 0.0356 0.0294 -0.0304 0.0120 -0.0199 0.0003 -0.0036 0.0029 -0.0093 110 N6 2px 0.0036 0.0702 0.0385 0.0090 0.0200 0.0063 0.0231 -0.0100 -0.0438 0.0249 111 N6 2px -0.0581 0.5308 0.2027 -0.3429 0.1225 0.0572 0.1126 -0.2384 -0.4487 0.0599 112 N6 2pz -0.1185 -0.0394 -0.0077 -0.0151 -0.0309 -0.0376 -0.0284 0.0267 0.0416 0.0603 113 N6 2pz -0.5668 -0.1760 -0.0843 -0.5812 -0.2828 -0.3807 -0.2077 0.1286 0.6836 0.1315 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2645 0.2840 0.3234 0.3466 0.3695 0.3925 0.6505 0.7226 0.7905 0.8085 1 FE1 1s -0.0043 0.0029 0.0166 -0.0186 0.0934 0.0230 0.0298 -0.0046 0.0049 -0.0045 2 FE1 1s -0.0018 0.0012 0.0337 -0.0328 0.1704 0.0409 0.0887 -0.0129 -0.0081 0.0001 3 FE1 1s -0.0440 0.0293 0.0588 -0.0850 0.4076 0.1053 -0.0058 -0.0021 0.1027 -0.0537 4 FE1 1s 0.6040 -0.3462 -0.1632 0.5307 -2.6648 -1.4865 0.3572 0.0012 -0.9452 -0.6341 5 FE1 1s -3.0438 2.9408 1.4086 2.0023 -2.0228 12.9726 1.7081 -0.3679 2.9514 3.4722 6 FE1 1s -0.1155 0.1836 -0.2617 0.1983 -0.2212 0.8060 -0.0843 -0.0394 0.0447 0.0237 7 FE1 2px 0.0010 -0.0024 0.0001 -0.0175 -0.0035 0.0045 0.0023 0.0041 -0.0151 0.0028 8 FE1 2px 0.0074 -0.0174 0.0005 -0.1279 -0.0258 0.0330 0.0169 0.0304 -0.1134 0.0209 9 FE1 2px 0.0315 -0.0098 0.0019 -0.1334 -0.0313 0.0252 -0.0086 -0.0179 0.0684 -0.0163 10 FE1 2px -0.8726 -0.6104 -0.0738 2.1948 0.5356 -0.4262 0.0926 0.3605 -0.2548 0.0707 11 FE1 2px 0.0091 0.5333 -0.0646 1.0341 0.1955 -0.5671 -0.1263 -0.3418 0.4433 -0.0733 12 FE1 2pz -0.0023 0.0010 -0.0018 0.0038 -0.0159 0.0080 0.0129 -0.0018 -0.0085 -0.0061 13 FE1 2pz -0.0168 0.0076 -0.0133 0.0279 -0.1166 0.0586 0.0958 -0.0133 -0.0637 -0.0455 14 FE1 2pz -0.0149 0.0078 -0.0334 0.0444 -0.1721 0.0174 -0.0638 0.0108 0.0167 0.0848 15 FE1 2pz 0.0746 -0.0649 1.3825 -0.8726 3.2942 -0.1806 0.4600 -0.0921 0.5071 -0.0533 16 FE1 2pz 0.5952 -0.6880 -0.0124 -0.5735 0.5366 -3.1206 -0.4670 0.1527 -0.4336 -0.7754 17 FE1 3d0 -0.0095 0.0204 -0.0620 0.0290 -0.0497 0.0693 -0.1435 0.0229 0.0155 0.3315 18 FE1 3d0 -0.0028 0.0195 -0.0844 -0.0004 0.0301 0.0257 0.1927 -0.0313 -0.0160 -0.4950 19 FE1 3d0 0.5520 -0.8128 -0.7265 -0.0335 -1.4841 -2.7252 -1.1951 0.2834 -1.1259 0.0030 20 FE1 3d1+ 0.0791 0.0197 0.0054 0.0132 -0.0028 0.0048 -0.0113 -0.0306 0.1578 -0.0673 21 FE1 3d1+ 0.0846 0.0074 0.0011 0.0553 0.0188 -0.0217 0.0577 0.1019 -0.4950 0.1506 22 FE1 3d1+ -1.7436 0.5796 -0.1106 -2.3198 -0.4575 -0.0757 -0.1561 -0.5128 0.7927 -0.1705 23 FE1 3d2+ 0.0759 -0.0645 -0.0034 -0.0038 -0.0097 0.0013 0.0041 0.0532 -0.0305 -0.0128 24 FE1 3d2+ 0.1103 -0.0712 0.0057 -0.0015 -0.0033 0.0380 -0.0307 -0.1114 0.1959 0.0079 25 FE1 3d2+ -2.3840 1.7581 -0.0411 0.4657 0.2489 -0.5852 0.0245 -0.2933 -0.1851 -0.0683 26 FE1 4f0 0.0005 -0.0005 -0.0030 -0.0007 0.0016 -0.0014 -0.0036 0.0006 -0.0002 0.0045 27 FE1 4f1+ -0.0004 0.0001 -0.0003 -0.0031 -0.0008 -0.0006 -0.0004 0.0005 0.0017 -0.0012 28 FE1 4f2+ -0.0002 0.0015 0.0001 0.0035 0.0011 -0.0006 0.0003 0.0007 -0.0009 -0.0001 29 FE1 4f3+ 0.0011 -0.0005 0.0004 -0.0006 0.0030 -0.0005 0.0004 -0.0001 0.0000 -0.0011 30 FE2 1s 0.0065 0.0029 -0.1006 0.0010 -0.0059 -0.0178 0.0115 0.0003 -0.0063 0.0003 31 FE2 1s 0.0121 0.0084 -0.2079 -0.0001 -0.0116 -0.0492 0.0758 -0.0031 0.0062 0.0403 32 FE2 1s 0.0281 -0.0013 -0.3628 0.0127 -0.0252 -0.0150 -0.1851 0.0180 -0.1144 -0.1718 33 FE2 1s -0.1542 0.2282 2.7225 0.0807 -0.0045 0.6989 1.8098 -0.2595 0.9373 0.4900 34 FE2 1s 2.7638 -2.9285 -1.2854 -2.0767 1.9133 -12.8506 -2.0860 0.4433 -3.0068 -3.4472 35 FE2 1s 0.1343 -0.1753 0.0478 -0.2162 0.4479 -0.7939 -0.1247 0.0504 -0.0221 -0.0278 36 FE2 2px -0.0085 -0.0115 -0.0004 0.0131 0.0037 -0.0017 -0.0011 -0.0185 -0.0053 0.0008 37 FE2 2px -0.0628 -0.0855 -0.0028 0.0971 0.0275 -0.0127 -0.0085 -0.1399 -0.0401 0.0059 38 FE2 2px -0.0502 -0.0487 0.0013 0.0755 0.0173 -0.0093 0.0077 0.0897 0.0252 -0.0048 39 FE2 2px 0.7795 0.3384 -0.0030 -2.0147 -0.5062 0.4379 -0.0876 -0.4105 0.2023 -0.0276 40 FE2 2px 0.6637 0.8280 0.0358 -0.7127 -0.1721 -0.0304 0.0728 0.6867 -0.0577 0.0610 41 FE2 2pz -0.0005 0.0022 -0.0110 0.0027 -0.0005 0.0148 -0.0235 0.0021 -0.0076 -0.0029 42 FE2 2pz -0.0036 0.0165 -0.0817 0.0203 -0.0037 0.1104 -0.1770 0.0156 -0.0573 -0.0217 43 FE2 2pz 0.0058 0.0112 -0.1505 0.0156 -0.0333 0.0238 0.0805 -0.0087 0.0155 -0.0294 44 FE2 2pz -0.0811 -0.0932 3.1218 -0.5324 1.4307 -0.7348 0.5131 -0.0831 0.4649 -0.0108 45 FE2 2pz 0.6586 -0.6995 -0.2043 -0.5678 0.8181 -3.0641 0.0011 0.0658 -0.2609 -0.1613 46 FE2 3d0 0.0197 -0.0169 0.0642 -0.0263 0.0956 -0.1167 -0.1228 0.0285 0.0530 0.3811 47 FE2 3d0 0.0147 -0.0036 -0.0726 0.0014 0.0142 0.0602 0.2302 -0.0555 -0.1159 -0.8238 48 FE2 3d0 -0.8876 0.6891 2.0172 0.0384 0.2852 2.9777 0.4571 -0.1062 1.2119 1.9613 49 FE2 3d1+ 0.0224 -0.0427 0.0041 -0.0139 -0.0005 0.0355 -0.0159 -0.1656 -0.0857 0.1086 50 FE2 3d1+ -0.0151 -0.0419 0.0062 0.0440 0.0069 0.0243 0.0530 0.5803 0.2498 -0.2368 51 FE2 3d1+ -0.5988 1.5382 -0.2063 -1.8629 -0.3671 -0.7215 -0.1561 -1.0022 -0.1063 0.1997 52 FE2 3d2+ -0.0408 -0.0175 -0.0177 -0.0097 -0.0050 -0.0678 -0.0063 -0.0502 0.0825 -0.1467 53 FE2 3d2+ -0.0497 -0.0035 0.0014 0.0054 0.0068 0.0557 0.0239 0.2547 -0.1304 0.3120 54 FE2 3d2+ 1.7857 0.4667 0.3049 -0.0762 -0.0635 0.9191 0.0400 -0.1024 -0.1277 -0.3035 55 FE2 4f0 0.0004 -0.0001 0.0002 0.0005 -0.0044 -0.0023 0.0010 -0.0003 -0.0021 -0.0047 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0026 0.0004 -0.0010 0.0001 0.0019 0.0012 -0.0007 57 FE2 4f2+ -0.0021 -0.0029 -0.0001 0.0021 0.0005 0.0000 0.0001 0.0014 -0.0002 0.0004 58 FE2 4f3+ -0.0003 0.0004 -0.0030 0.0001 -0.0002 0.0009 0.0001 -0.0003 0.0000 -0.0001 59 H1 1s 0.0371 0.0231 -0.0298 -0.0108 0.0035 -0.0130 0.0890 0.0636 0.1282 -0.1308 60 H1 1s 0.5265 0.7817 -0.9639 -0.0455 0.9599 0.0216 -0.3533 -0.0350 -0.1145 0.2666 61 H23 1s -0.0450 -0.0306 -0.0569 -0.0108 0.0325 0.0759 0.1794 -0.1053 -0.1490 -0.1123 62 H23 1s -0.4776 -0.7222 -2.1006 -0.5143 1.9743 0.6665 -0.7142 0.1616 0.1705 0.1835 63 O1 1s 0.0303 0.0645 0.0185 0.0341 -0.0251 -0.0267 -0.0170 0.0144 0.0092 0.0061 64 O1 1s -0.3683 -0.9898 0.0324 -0.3123 -0.0685 0.1726 -0.0257 0.1344 0.1925 -0.1481 65 O1 2px -0.0325 -0.0629 0.1555 0.0210 -0.1787 -0.0414 0.0810 0.0356 0.0479 -0.0574 66 O1 2px -0.0769 -0.0837 0.4735 0.1288 -0.4726 -0.0683 0.0217 0.0727 0.0772 0.0752 67 O1 2px -0.7940 -2.0556 0.9504 -0.3098 -1.0547 0.2779 0.2654 -0.0057 0.0151 0.0921 68 O1 2pz 0.0822 0.0282 0.1124 -0.1708 0.0585 0.0241 0.0069 0.0530 -0.0268 0.0250 69 O1 2pz 0.2217 0.0790 0.2415 -0.5355 0.1085 -0.0085 0.0610 0.0346 0.0706 0.0239 70 O1 2pz 2.5736 -1.2723 -0.8754 -0.6883 -0.4310 -2.4062 -0.7192 0.6563 -1.4327 -1.1985 71 O1 3d0 -0.0033 0.0075 0.0012 0.0025 0.0058 0.0043 -0.0246 0.0011 -0.0020 0.0502 72 O1 3d1+ -0.0004 0.0019 0.0109 -0.0109 0.0132 -0.0039 0.0094 0.0219 -0.0028 0.0072 73 O1 3d2+ -0.0019 -0.0063 0.0043 -0.0038 -0.0099 0.0007 0.0244 0.0137 0.0287 -0.0435 74 O23 1s -0.0362 -0.0705 0.0226 -0.0154 -0.0630 -0.0234 -0.0355 -0.0053 -0.0145 0.0224 75 O23 1s 0.4245 1.0197 0.1748 0.3126 0.0547 -0.1698 -0.0225 -0.1281 -0.2331 -0.1956 76 O23 2px -0.0973 -0.0390 -0.1626 -0.0595 0.1790 0.0862 -0.0722 -0.0866 -0.1661 0.1198 77 O23 2px -0.2054 0.0253 -0.4851 -0.1159 0.5082 0.1770 -0.0258 0.1448 0.2713 -0.1963 78 O23 2px -1.1447 -0.8544 -0.8717 -0.5276 0.9906 1.1330 -0.2256 -0.3170 -0.3630 -0.2907 79 O23 2py 0.0470 -0.0228 -0.2918 -0.0459 0.3024 0.0602 -0.1548 0.1230 0.1736 -0.0384 80 O23 2py 0.1426 -0.0455 -0.8877 -0.0981 0.8817 0.1585 -0.0462 -0.0057 -0.0713 -0.1039 81 O23 2py -0.2445 -1.7882 -1.9730 -0.6180 1.6229 0.3413 -0.4720 0.2315 0.2737 -0.0910 82 O23 2pz -0.0844 -0.0528 0.2222 0.1050 0.2269 -0.0292 0.0059 -0.0507 0.0369 -0.0003 83 O23 2pz -0.2276 -0.1544 0.4938 0.3520 0.5550 -0.1948 0.1163 -0.0359 0.1537 0.0608 84 O23 2pz -0.1259 -1.0998 -2.4211 -0.1946 -0.2843 -7.7073 -1.6890 -0.2498 -2.2142 -2.3960 85 O23 3d2- 0.0075 0.0129 0.0066 0.0093 -0.0118 -0.0041 0.0413 -0.0118 -0.0142 -0.0609 86 O23 3d1- -0.0099 0.0102 -0.0176 -0.0068 -0.0281 0.0105 -0.0064 0.0362 -0.0320 -0.0070 87 O23 3d0 0.0067 -0.0064 -0.0020 -0.0025 0.0072 -0.0091 -0.0489 0.0112 0.0144 0.0639 88 O23 3d1+ 0.0135 -0.0072 -0.0069 0.0153 -0.0125 0.0184 -0.0087 -0.0153 -0.0060 0.0099 89 O23 3d2+ 0.0119 0.0135 -0.0066 0.0058 0.0075 -0.0167 -0.0247 0.0284 0.0500 -0.0073 90 N12 1s 0.0094 0.0233 -0.0044 0.0489 -0.0087 -0.0149 0.0548 0.0158 -0.1068 0.0019 91 N12 2px 0.0879 -0.0508 -0.0208 0.0620 -0.0570 -0.0694 -0.2137 0.0201 0.1552 0.0458 92 N12 2px 1.2853 -1.0362 0.0905 -0.0616 0.1462 -0.2617 0.1877 0.2884 -0.7873 0.0360 93 N12 2py -0.0484 0.0478 -0.0420 0.0462 -0.1230 -0.1358 -0.4382 -0.0750 0.6055 -0.0005 94 N12 2py -1.0729 0.2055 0.0755 -0.3278 0.3097 -0.9895 0.1925 0.0815 -0.8667 -0.1000 95 N12 2pz 0.0719 0.0335 -0.0267 0.0876 -0.0636 -0.0331 -0.2248 -0.0847 0.3817 -0.0439 96 N12 2pz 0.4215 -0.1655 0.0245 0.3811 0.5286 0.6760 0.7776 0.1055 -0.6248 -0.1052 97 N3 1s -0.0047 -0.0279 -0.0047 -0.0423 -0.0238 0.0063 0.0064 -0.0260 0.0617 -0.0160 98 N3 2px -0.0300 0.0339 0.0222 0.0127 0.0625 0.0638 0.1263 -0.0921 0.1593 -0.0709 99 N3 2px -0.6929 0.1644 -0.0933 0.0569 -0.0742 0.3908 0.1163 0.1383 -0.2585 0.1657 100 N3 2pz -0.0581 -0.0289 -0.0397 -0.0691 -0.0662 -0.0803 -0.0940 0.1769 -0.3283 0.0814 101 N3 2pz -0.3824 0.4920 0.0004 -0.3090 0.2167 0.2135 0.3056 -0.4066 0.6458 -0.2466 102 N45 1s 0.0115 0.0430 0.0189 -0.0309 -0.0060 -0.0206 0.0724 -0.0926 0.0158 0.0427 103 N45 2px -0.0402 0.0228 0.0986 -0.0450 0.0028 0.1255 -0.3149 0.0405 -0.1099 -0.0967 104 N45 2px -0.8407 -0.0639 -0.2278 -0.1515 -0.1914 0.1946 0.3127 -0.7308 0.1966 0.5416 105 N45 2py 0.0169 0.0502 0.1900 0.0180 0.0339 0.2550 -0.5122 0.5245 -0.0863 -0.2698 106 N45 2py 0.5061 -0.0609 -0.0501 0.2665 -0.2544 1.4235 0.6560 -0.5869 0.4201 0.6968 107 N45 2pz 0.0033 -0.0802 -0.1088 0.0106 -0.0199 -0.0180 0.2810 -0.3424 0.0990 0.2003 108 N45 2pz 0.0269 0.0092 0.6239 0.3266 0.0530 0.9779 -0.6268 0.7002 -0.0462 -0.0502 109 N6 1s -0.0157 -0.0393 0.0092 0.0275 0.0050 0.0017 0.0470 0.0807 0.0360 0.0189 110 N6 2px 0.0493 0.0220 -0.0991 -0.0248 -0.0252 -0.0743 0.3627 0.3979 0.2273 0.1244 111 N6 2px 0.3793 -0.4513 0.1231 -0.0630 0.1235 -0.3700 -0.4564 -0.7291 -0.4101 -0.4504 112 N6 2pz -0.0105 0.0888 -0.0553 -0.0344 -0.0150 -0.0291 0.1733 0.3015 0.0946 0.1072 113 N6 2pz -0.4108 0.2496 0.2158 -0.3604 -0.0772 0.2085 -0.4284 -0.6404 -0.1471 0.0189 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8430 0.9037 1.0011 1.1263 1.1538 1.1803 1.2109 1.2218 1.2450 1.2714 1 FE1 1s -0.0003 0.0020 -0.0018 -0.0026 0.0133 -0.0039 0.0038 -0.0387 0.0070 0.0051 2 FE1 1s -0.0598 -0.0196 -0.0110 -0.0073 0.0324 -0.0073 0.0116 -0.0958 0.0155 0.0167 3 FE1 1s 0.2622 0.1156 0.0253 -0.0046 0.0455 -0.0160 -0.0010 -0.1018 0.0276 -0.0049 4 FE1 1s -1.4695 -1.0241 -0.1653 0.1451 -0.9738 -0.0663 -0.0265 0.9792 -0.1417 0.0671 5 FE1 1s 3.4585 3.4606 0.4510 0.0918 -0.5532 0.1434 -0.5019 1.5137 -0.1111 -0.3405 6 FE1 1s -0.1177 -0.0319 0.0080 -0.0586 0.1430 -0.1361 0.0636 -0.2001 -0.0187 -0.0299 7 FE1 2px 0.0012 0.0113 0.0017 0.0022 0.0019 -0.0013 0.0053 0.0006 0.0010 0.0039 8 FE1 2px 0.0093 0.0846 0.0127 0.0164 0.0146 -0.0101 0.0400 0.0049 0.0077 0.0293 9 FE1 2px -0.0172 -0.0380 -0.0021 -0.0097 -0.0049 -0.0062 -0.0265 0.0011 -0.0029 -0.0241 10 FE1 2px 0.1415 -0.1369 -0.2235 0.2271 -0.0583 0.2054 -0.1225 -0.1206 0.1436 -0.1104 11 FE1 2px 0.0019 -0.4194 0.1276 -0.1234 0.0513 -0.1855 0.1449 0.1704 -0.2516 0.1823 12 FE1 2pz -0.0158 -0.0093 -0.0021 0.0002 -0.0007 0.0041 0.0005 0.0037 -0.0021 0.0014 13 FE1 2pz -0.1179 -0.0700 -0.0161 0.0011 -0.0047 0.0314 0.0040 0.0277 -0.0157 0.0108 14 FE1 2pz -0.0036 0.0250 0.0063 0.0022 -0.0128 -0.0081 -0.0085 0.0479 -0.0018 -0.0135 15 FE1 2pz 0.7646 0.3841 0.0764 -0.1301 0.7176 -0.1931 0.1356 -1.3794 0.2449 0.0493 16 FE1 2pz 0.1242 -0.2945 -0.0390 0.0561 0.0190 0.1732 0.0232 -0.2072 -0.0226 0.0642 17 FE1 3d0 -0.2172 0.0248 0.0024 0.0097 -0.0124 -0.0873 0.0391 -0.3221 0.0409 0.0334 18 FE1 3d0 0.3535 -0.0347 -0.0046 -0.0023 -0.0693 0.1818 -0.0955 0.8059 -0.1081 -0.0781 19 FE1 3d0 -1.5979 -0.8059 -0.1507 0.0798 0.0767 0.3138 0.0887 -0.3484 -0.1095 0.1284 20 FE1 3d1+ -0.0712 0.0626 -0.3067 0.0253 -0.0877 0.2910 -0.0255 -0.0919 -0.1191 -0.0073 21 FE1 3d1+ 0.1536 -0.0241 0.6313 -0.0797 0.1895 -0.6413 0.0202 0.1879 0.2637 -0.0315 22 FE1 3d1+ -0.2598 -0.2875 -0.7744 -0.2262 -0.0116 -0.0220 0.2204 0.1189 -0.0191 -0.3895 23 FE1 3d2+ -0.0224 0.1399 -0.4237 -0.2306 0.0368 -0.2190 0.0103 0.0728 0.1131 -0.1220 24 FE1 3d2+ 0.0372 -0.3467 0.8916 0.5151 -0.0771 0.4842 -0.0091 -0.1485 -0.2813 0.3503 25 FE1 3d2+ -0.1770 0.3145 -1.1809 -0.5333 -0.0085 -0.2829 0.1067 0.1191 0.3957 -0.9030 26 FE1 4f0 -0.0039 -0.0011 -0.0003 0.0004 -0.0021 0.0010 -0.0005 0.0063 -0.0011 -0.0004 27 FE1 4f1+ -0.0012 0.0012 -0.0005 0.0011 0.0008 -0.0014 0.0003 0.0003 -0.0009 0.0004 28 FE1 4f2+ 0.0000 0.0015 -0.0017 0.0014 -0.0003 0.0021 0.0018 -0.0004 -0.0005 0.0016 29 FE1 4f3+ 0.0001 -0.0005 0.0002 -0.0001 0.0001 -0.0013 0.0005 -0.0027 0.0008 0.0003 30 FE2 1s -0.0158 -0.0122 -0.0038 0.0016 -0.0070 0.0120 -0.0046 0.0516 -0.0073 -0.0035 31 FE2 1s -0.0329 -0.0196 -0.0097 0.0040 -0.0176 0.0346 -0.0158 0.1506 -0.0135 -0.0105 32 FE2 1s -0.0734 -0.0829 -0.0105 0.0020 -0.0115 0.0176 0.0069 0.0483 -0.0441 -0.0020 33 FE2 1s 1.0456 0.6352 0.1277 0.0271 -0.4856 -0.5965 0.0342 -0.6516 0.3033 0.0403 34 FE2 1s -3.2736 -3.2790 -0.4527 0.0191 0.1097 -0.2333 0.5631 -1.7482 -0.0294 0.3393 35 FE2 1s 0.1173 0.0184 -0.0020 0.0159 0.0666 0.1841 -0.0873 0.2564 0.0648 0.0165 36 FE2 2px 0.0005 0.0065 -0.0049 0.0033 0.0010 0.0010 0.0065 0.0015 -0.0028 0.0056 37 FE2 2px 0.0040 0.0494 -0.0373 0.0254 0.0080 0.0075 0.0502 0.0118 -0.0215 0.0434 38 FE2 2px -0.0024 -0.0344 0.0144 -0.0401 -0.0148 0.0058 -0.0431 -0.0146 0.0307 -0.0319 39 FE2 2px -0.0809 0.0505 0.1606 0.5295 0.0896 -0.0227 -0.0185 -0.0196 0.1000 -0.0901 40 FE2 2px 0.1192 -0.2436 0.1201 -0.3197 -0.0442 0.0097 -0.1833 -0.0172 -0.4745 0.0227 41 FE2 2pz -0.0100 -0.0042 -0.0005 0.0005 -0.0030 0.0000 -0.0001 0.0015 0.0000 0.0001 42 FE2 2pz -0.0763 -0.0320 -0.0040 0.0041 -0.0235 -0.0004 -0.0009 0.0113 -0.0003 0.0005 43 FE2 2pz 0.0454 0.0032 0.0001 -0.0003 -0.0043 0.0140 -0.0049 0.0666 -0.0172 -0.0056 44 FE2 2pz 0.6788 0.3498 0.0725 -0.0221 0.0009 -0.5398 0.1541 -1.3847 0.2920 0.0530 45 FE2 2pz -0.4326 -0.4237 -0.0578 0.0113 0.0592 0.0887 -0.0482 0.0841 0.2032 0.0886 46 FE2 3d0 -0.1431 0.0290 -0.0061 0.0283 -0.1339 0.0245 -0.0172 0.2114 -0.0486 -0.0149 47 FE2 3d0 0.3007 -0.0832 0.0109 -0.0634 0.2954 -0.1132 0.0630 -0.6493 0.1357 0.0507 48 FE2 3d0 0.9658 1.2663 0.1662 -0.0121 0.1042 -0.0580 -0.0058 -0.1884 -0.1136 -0.1411 49 FE2 3d1+ 0.1382 -0.2116 0.0109 -0.3457 -0.1363 0.1777 -0.0134 -0.0719 0.1165 -0.1091 50 FE2 3d1+ -0.2986 0.4363 0.0035 0.8512 0.3302 -0.4257 0.0217 0.1770 -0.3211 0.2751 51 FE2 3d1+ 0.2391 -0.7347 -0.3372 -0.2453 -0.0820 0.0859 0.5682 0.0864 0.2930 -0.4595 52 FE2 3d2+ -0.2185 0.3222 0.2241 -0.2176 -0.0710 0.0625 -0.1035 -0.0461 0.0648 -0.0368 53 FE2 3d2+ 0.4922 -0.8124 -0.5188 0.5227 0.1775 -0.1575 0.2591 0.1214 -0.2115 0.1015 54 FE2 3d2+ -0.4775 1.4836 0.5304 -0.0758 -0.0682 0.0668 -0.8275 -0.2654 -0.0111 0.0032 55 FE2 4f0 0.0001 -0.0019 -0.0005 0.0005 -0.0017 0.0017 -0.0003 0.0078 -0.0012 -0.0006 56 FE2 4f1+ -0.0006 -0.0004 -0.0019 -0.0026 -0.0014 0.0025 0.0007 -0.0009 -0.0016 -0.0026 57 FE2 4f2+ 0.0005 -0.0019 0.0011 -0.0034 -0.0006 -0.0008 -0.0030 -0.0006 0.0001 -0.0017 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0002 -0.0012 0.0007 -0.0002 0.0044 -0.0001 0.0002 59 H1 1s -0.0018 -0.1067 -0.0888 0.5600 -0.7251 -0.0368 -0.2083 -0.2038 0.6136 -0.4337 60 H1 1s 0.1007 -0.0932 0.3036 -1.3988 1.3081 -0.0300 0.4188 0.4388 -1.3416 0.9998 61 H23 1s 0.1343 0.1188 0.0661 -0.2473 -1.2201 -0.7073 0.2865 0.2177 -0.6577 0.5108 62 H23 1s -0.1966 0.1983 -0.2685 0.8591 2.2065 1.4956 -0.5257 -0.5614 1.2718 -1.1236 63 O1 1s -0.0098 -0.0141 -0.0228 0.1477 0.0046 0.0353 0.0028 -0.0218 0.0103 0.0001 64 O1 1s 0.0467 -0.1119 0.0027 0.1058 -0.2192 -0.0308 -0.0341 -0.0613 0.2472 -0.0705 65 O1 2px -0.0382 0.0155 -0.0489 -0.0476 0.2549 0.0678 0.0090 0.0482 -0.2936 0.1188 66 O1 2px -0.0421 -0.0045 -0.0602 0.4617 -0.1507 0.0406 0.0602 -0.0538 0.1350 -0.0014 67 O1 2px -0.0927 0.0772 -0.2007 1.1807 -0.7268 0.1835 -0.1685 -0.3885 0.9277 -0.5902 68 O1 2pz 0.0216 -0.0077 -0.0844 0.0479 0.0333 -0.0870 0.0409 0.1475 0.0084 0.0653 69 O1 2pz 0.1326 0.1062 0.0448 0.1380 0.1550 -0.2427 -0.0023 -0.1677 -0.0016 -0.0826 70 O1 2pz -1.5474 -0.6877 0.4760 0.1308 -0.0196 0.1804 -0.1904 -0.5514 -0.0787 0.6653 71 O1 3d0 -0.0011 -0.0205 0.0212 -0.0113 0.0399 0.0018 0.0178 0.0073 -0.0688 0.0533 72 O1 3d1+ 0.0208 0.0121 -0.0086 0.0350 0.0419 -0.0892 0.0180 -0.0046 0.0139 0.0047 73 O1 3d2+ 0.0026 -0.0133 -0.0234 0.0984 -0.0963 0.0017 -0.0399 -0.0276 0.0705 -0.0583 74 O23 1s -0.0164 -0.0011 0.0227 -0.1446 -0.0194 -0.0617 -0.0009 0.0192 -0.0013 -0.0029 75 O23 1s 0.2108 0.1293 -0.0002 -0.0041 -0.3557 -0.1905 0.0725 0.0197 -0.2967 0.0866 76 O23 2px 0.1204 -0.0776 0.1420 0.0774 -0.1748 -0.1790 -0.0271 0.0255 -0.0668 0.0237 77 O23 2px -0.0805 0.0340 -0.1947 0.0715 0.1432 0.2054 -0.0099 -0.0322 -0.0749 0.0533 78 O23 2px -0.3307 1.4905 -0.5734 0.4383 0.5780 0.5501 -0.3682 -0.3325 1.0262 -1.0717 79 O23 2py -0.1084 0.1266 -0.1367 0.0233 -0.3598 -0.1652 0.0412 0.0171 -0.2628 0.1391 80 O23 2py 0.1780 -0.0508 0.0361 0.4084 0.3186 0.2700 0.0851 -0.0276 0.0704 -0.0247 81 O23 2py 0.2757 -0.8023 0.1179 0.7213 1.1266 0.7473 -0.1089 -0.1153 0.5742 -0.1576 82 O23 2pz -0.0318 0.0133 0.0757 -0.0463 -0.0794 0.1455 -0.0643 0.1474 -0.1231 -0.0677 83 O23 2pz 0.3041 0.1515 0.0090 -0.1399 -0.0018 0.1507 0.0150 -0.5281 0.2769 0.1129 84 O23 2pz -3.0659 -3.2547 -1.0317 -0.1710 0.1267 -0.3216 0.7700 -0.4829 -0.1949 -0.3615 85 O23 3d2- 0.0138 0.0441 -0.0135 -0.0482 -0.1433 -0.0905 0.0355 0.0369 -0.0797 0.0590 86 O23 3d1- -0.0318 0.0057 0.0321 0.0440 0.0183 -0.0484 -0.0002 0.0814 -0.0102 0.0097 87 O23 3d0 -0.0494 0.0324 -0.0180 0.0005 0.0527 0.0319 -0.0178 -0.0331 0.0657 -0.0539 88 O23 3d1+ 0.0061 -0.0287 -0.0834 0.0012 0.0064 -0.0246 0.0115 0.0509 -0.0003 -0.0091 89 O23 3d2+ -0.0657 0.0612 -0.0633 0.0289 0.0874 0.0430 -0.0379 -0.0165 0.0203 -0.0352 90 N12 1s -0.0696 -0.0053 -0.0108 0.0022 -0.0043 0.0105 -0.0005 0.0002 0.0044 -0.0088 91 N12 2px 0.2928 0.0661 0.1833 0.0211 0.1076 -0.2811 -0.2635 -0.0605 -0.0014 -0.2027 92 N12 2px -0.3643 -0.1354 0.2153 0.0683 0.0728 0.1137 0.1569 -0.1072 -0.0490 0.3609 93 N12 2py 0.4563 0.0743 -0.0783 -0.1180 0.0402 -0.0754 0.2694 -0.1478 0.0030 0.2314 94 N12 2py -0.8404 -0.2851 -0.4206 -0.0880 0.1252 -0.0189 -0.0681 -0.1246 0.2290 -0.4403 95 N12 2pz 0.2599 0.0224 0.1147 0.0033 -0.0721 -0.0645 -0.1427 0.3284 0.0430 -0.0960 96 N12 2pz -0.4149 -0.0612 0.0305 0.0111 -0.0260 -0.1316 0.0418 -0.1712 0.0817 0.0695 97 N3 1s -0.0486 -0.0597 0.0021 -0.0061 0.0052 -0.0182 0.0038 0.0127 -0.0038 0.0068 98 N3 2px -0.2071 -0.2223 -0.1029 0.0122 -0.1004 0.2367 0.0824 0.0505 -0.1929 0.2312 99 N3 2px 0.4117 0.3730 -0.1019 -0.0873 0.0006 -0.3012 -0.0602 0.1498 0.2871 -0.3361 100 N3 2pz 0.3256 0.3602 -0.0610 0.1305 -0.1411 0.4071 0.0070 -0.1064 -0.1402 0.1024 101 N3 2pz -0.5279 -0.6432 -0.1003 -0.1867 0.0807 -0.4343 0.1017 0.2003 0.0321 -0.1058 102 N45 1s 0.0245 0.0494 -0.0053 0.0164 0.0089 -0.0027 0.0020 -0.0009 0.0182 0.0021 103 N45 2px -0.0338 -0.1800 -0.0186 -0.0553 -0.0095 -0.0237 -0.7493 0.0881 -0.6641 -0.5860 104 N45 2px 0.3291 0.0026 -0.0696 -0.0832 0.0149 0.1253 0.7991 0.1135 0.6874 0.4893 105 N45 2py -0.1712 -0.1395 0.1574 -0.1900 -0.1107 0.2791 0.5472 0.4166 0.3277 -0.1018 106 N45 2py 0.2541 0.9697 0.1717 0.1255 0.1041 -0.0185 -0.6968 -0.1973 -0.1430 0.0435 107 N45 2pz 0.0718 0.2543 0.0250 0.2090 0.0991 0.2050 0.2359 0.6783 0.0700 -0.4090 108 N45 2pz -0.1443 -0.0253 0.0620 -0.1157 0.0227 -0.2003 -0.2117 -0.6922 -0.3586 0.4206 109 N6 1s 0.0163 -0.0112 0.0102 -0.0166 -0.0012 0.0029 -0.0087 -0.0012 -0.0087 -0.0005 110 N6 2px 0.0834 -0.0290 0.1569 -0.2131 -0.0520 0.0412 0.2573 -0.1763 -0.2170 -0.3905 111 N6 2px -0.2938 0.0522 0.0038 0.0912 -0.0609 0.0124 -0.2102 -0.0550 0.3693 0.3548 112 N6 2pz 0.0730 -0.0628 -0.0125 -0.1907 -0.0301 0.1075 -0.5273 0.1967 0.2872 0.4383 113 N6 2pz -0.0699 0.0024 -0.0667 0.0879 0.0272 -0.0574 0.5481 -0.2439 -0.1250 -0.5240 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2788 1.2962 1.3231 1.3288 1.3793 1.4195 1.4450 1.4595 1.6359 2.1418 1 FE1 1s -0.0399 0.0074 0.0070 -0.0034 -0.0068 -0.0010 -0.0025 -0.0012 0.0231 0.0389 2 FE1 1s -0.0990 0.0152 0.0000 0.0019 -0.0263 -0.0046 -0.0288 -0.0230 0.0194 0.1586 3 FE1 1s -0.1070 0.0342 0.1011 -0.0592 0.0258 0.0085 0.1146 0.1021 0.2666 -0.1546 4 FE1 1s 0.2713 -0.1306 -0.5782 0.3165 -0.0849 0.0010 -0.6433 -0.5593 -1.6159 0.4800 5 FE1 1s 2.6988 -0.5475 -0.3487 0.3485 0.6962 0.1789 3.8140 3.1378 -0.0250 2.7605 6 FE1 1s 0.2358 -0.0510 -0.2448 0.1317 0.0706 0.0039 0.1593 0.1252 0.1013 0.3340 7 FE1 2px 0.0022 -0.0008 -0.0051 -0.0057 0.0064 0.0373 -0.0028 -0.0031 0.0017 0.0016 8 FE1 2px 0.0165 -0.0063 -0.0390 -0.0436 0.0486 0.2870 -0.0216 -0.0231 0.0128 0.0126 9 FE1 2px -0.0161 -0.0121 0.0488 0.0535 -0.0224 -0.2464 0.0511 -0.0200 -0.0124 -0.0163 10 FE1 2px 0.0866 0.0793 -0.2150 -0.1954 -0.1411 0.4462 -0.7861 0.8839 0.0315 0.0649 11 FE1 2px -0.0677 0.3922 0.1430 0.1557 -0.2640 0.1120 0.1077 -0.1634 -0.0072 0.0121 12 FE1 2pz 0.0001 -0.0005 0.0024 -0.0013 -0.0038 0.0011 0.0136 0.0102 0.0164 0.0178 13 FE1 2pz 0.0007 -0.0035 0.0187 -0.0100 -0.0288 0.0089 0.1049 0.0789 0.1272 0.1404 14 FE1 2pz 0.0698 -0.0140 -0.0412 0.0230 0.0267 -0.0037 -0.0644 -0.0502 -0.1977 -0.1405 15 FE1 2pz -1.1036 0.2635 0.4096 -0.2515 -0.0050 0.0126 0.1632 0.1820 1.0583 -0.7748 16 FE1 2pz -0.5298 0.1534 0.6614 -0.3792 -0.1981 -0.0354 -0.7566 -0.6095 -0.1290 -0.9634 17 FE1 3d0 -0.2688 0.0600 0.1029 -0.0566 -0.0365 -0.0201 -0.1761 -0.1369 0.0926 -0.0277 18 FE1 3d0 0.6832 -0.1549 -0.2540 0.1431 0.0856 0.0450 0.4529 0.3517 -0.1933 0.1540 19 FE1 3d0 -0.5976 0.1601 0.7990 -0.4558 -0.3166 0.0085 -0.6858 -0.5754 -0.8995 0.2059 20 FE1 3d1+ 0.0184 0.2048 -0.1211 -0.1125 0.2176 0.0725 -0.0224 -0.0174 0.0045 0.0026 21 FE1 3d1+ -0.0557 -0.4967 0.3268 0.3620 -0.4012 -0.4749 0.1682 -0.0526 -0.0197 -0.0144 22 FE1 3d1+ 0.0640 0.6842 0.1527 -0.0591 0.3792 0.0991 0.3735 -0.5953 -0.0090 -0.0359 23 FE1 3d2+ 0.0096 -0.0344 0.0350 -0.0525 -0.1341 -0.0249 0.0449 -0.0391 -0.0031 0.0000 24 FE1 3d2+ -0.0151 0.1116 -0.0943 0.0938 0.2576 0.2656 -0.1908 0.1652 0.0130 0.0044 25 FE1 3d2+ 0.1561 0.6746 0.3054 0.2761 -0.1232 -0.3550 -0.1457 0.1974 -0.0104 0.0049 26 FE1 4f0 0.0040 -0.0005 -0.0011 0.0003 0.0004 0.0013 0.0112 0.0087 0.0075 0.0083 27 FE1 4f1+ -0.0006 0.0006 0.0016 0.0047 -0.0021 -0.0129 0.0005 0.0017 -0.0004 -0.0009 28 FE1 4f2+ 0.0003 -0.0007 0.0017 0.0038 0.0009 0.0113 -0.0074 0.0070 0.0007 0.0007 29 FE1 4f3+ -0.0046 0.0005 0.0002 -0.0006 0.0012 0.0009 0.0068 0.0058 0.0062 0.0047 30 FE2 1s 0.0347 -0.0090 -0.0190 0.0106 -0.0015 -0.0014 0.0017 -0.0018 0.0327 0.1556 31 FE2 1s 0.0762 -0.0223 -0.0589 0.0321 -0.0002 0.0003 0.0209 0.0088 0.0592 0.6016 32 FE2 1s 0.1548 -0.0278 -0.0040 0.0064 -0.0237 -0.0247 -0.0855 -0.0792 0.2347 -0.4367 33 FE2 1s -0.9459 0.1773 -0.2236 0.0995 0.2607 0.1324 0.4116 0.4273 -1.6524 -0.1733 34 FE2 1s -2.4658 0.5541 0.7630 -0.5706 -0.7644 -0.1953 -3.7654 -3.1139 0.2049 -3.2142 35 FE2 1s -0.2875 0.0502 0.1467 -0.0803 -0.0446 -0.0075 -0.1622 -0.1232 0.0610 -0.2257 36 FE2 2px -0.0009 -0.0053 -0.0042 -0.0080 0.0029 0.0450 -0.0022 -0.0053 0.0023 -0.0091 37 FE2 2px -0.0071 -0.0410 -0.0324 -0.0623 0.0225 0.3505 -0.0170 -0.0417 0.0184 -0.0731 38 FE2 2px 0.0116 0.0479 0.0386 0.0778 -0.0242 -0.3353 -0.0180 0.0826 -0.0183 0.0924 39 FE2 2px 0.0170 -0.1565 -0.1004 -0.2345 0.1203 0.4952 0.7436 -0.9866 0.0064 -0.0932 40 FE2 2px -0.1495 -0.1075 0.0279 0.1185 0.1194 0.1763 -0.1150 0.0810 0.0130 -0.0312 41 FE2 2pz -0.0018 0.0002 0.0003 -0.0005 0.0014 0.0026 0.0137 0.0119 -0.0253 -0.1168 42 FE2 2pz -0.0138 0.0015 0.0022 -0.0041 0.0110 0.0206 0.1072 0.0933 -0.1992 -0.9364 43 FE2 2pz 0.0928 -0.0181 -0.0241 0.0173 -0.0085 -0.0218 -0.0727 -0.0697 0.2812 1.1754 44 FE2 2pz -1.3382 0.2976 0.2286 -0.1748 0.1139 0.0940 0.0638 0.1408 -1.1398 -1.5140 45 FE2 2pz -1.0572 0.1820 0.0403 -0.0529 -0.1099 -0.0298 -0.7885 -0.6226 0.1002 -0.8208 46 FE2 3d0 0.2091 -0.0427 -0.0426 0.0238 0.0134 0.0096 0.1464 0.1108 0.0557 0.0048 47 FE2 3d0 -0.6412 0.1350 0.1357 -0.0772 -0.0398 -0.0279 -0.4371 -0.3304 -0.1165 -0.0469 48 FE2 3d0 1.1454 -0.1951 0.0041 0.0337 0.1539 0.0194 0.6977 0.5586 -1.0145 -0.1816 49 FE2 3d1+ 0.0204 0.0287 0.0258 0.0617 0.0150 -0.0407 0.0021 -0.0007 -0.0018 0.0025 50 FE2 3d1+ -0.0652 -0.1465 -0.1169 -0.2619 -0.0208 0.3895 0.0910 -0.1626 0.0145 -0.0074 51 FE2 3d1+ 0.0107 0.3903 0.0414 -0.2173 0.2200 0.0157 0.3702 -0.5993 -0.0105 -0.0348 52 FE2 3d2+ 0.0254 -0.0435 -0.0306 -0.0207 -0.0627 -0.0181 -0.0104 0.0362 -0.0010 0.0069 53 FE2 3d2+ -0.0854 0.0815 0.0719 0.0131 0.2056 0.2396 0.0874 -0.2162 0.0080 -0.0190 54 FE2 3d2+ 0.0173 -0.6091 0.0602 0.5160 -0.3047 -0.4381 0.3051 -0.0736 -0.0043 -0.0168 55 FE2 4f0 0.0057 -0.0011 -0.0012 0.0006 0.0016 0.0018 0.0126 0.0102 -0.0104 -0.0044 56 FE2 4f1+ -0.0006 0.0025 0.0018 0.0041 0.0024 -0.0145 0.0005 0.0014 -0.0007 -0.0004 57 FE2 4f2+ 0.0007 0.0013 -0.0024 -0.0043 -0.0034 -0.0128 -0.0068 0.0108 -0.0004 0.0017 58 FE2 4f3+ 0.0038 -0.0007 -0.0024 0.0015 -0.0008 -0.0014 -0.0078 -0.0068 0.0082 0.0126 59 H1 1s 0.0310 -0.1602 0.0012 0.1298 -0.1420 -0.2844 0.0232 0.0402 0.2895 -0.0506 60 H1 1s -0.0325 0.4116 0.3975 -0.0003 0.3414 -0.6823 0.0692 0.0768 1.0265 -0.1181 61 H23 1s -0.2945 0.2293 -0.0935 -0.0895 0.1791 0.2614 -0.0500 -0.0610 0.5975 -0.0804 62 H23 1s 0.8328 -0.5462 0.2072 -0.2883 -0.5942 0.5596 0.2017 0.0772 2.1081 -0.1819 63 O1 1s 0.0000 0.0104 -0.0902 -0.0979 0.0404 0.0771 -0.0425 -0.0151 -0.2925 0.2761 64 O1 1s 0.0587 -0.1053 0.0100 -0.0596 -0.0320 0.1980 -0.0540 -0.0251 -0.2065 0.5140 65 O1 2px 0.0060 0.1743 0.0889 0.0781 0.1225 -0.7230 0.0483 0.0903 0.5043 -0.0727 66 O1 2px -0.0507 -0.1305 -0.3722 -0.3606 -0.0110 1.6265 -0.1442 -0.2107 -1.5756 0.1134 67 O1 2px 0.1708 -0.3049 -0.2138 -0.1908 -0.0930 0.1297 -0.0430 0.0019 -0.7897 0.0323 68 O1 2pz 0.2680 0.0538 -0.0975 0.0797 -0.2450 -0.0232 -0.8820 0.2815 0.0183 -0.0287 69 O1 2pz -0.6156 -0.2272 0.3096 -0.1659 0.3149 0.0276 1.6403 -0.6434 -0.0376 -0.0174 70 O1 2pz -0.3186 -0.1003 -0.1995 0.1160 -0.5245 -0.0343 -1.4414 -0.5714 0.0887 -0.3230 71 O1 3d0 -0.0067 0.0248 0.0131 -0.0003 0.0307 0.0614 -0.0126 -0.0110 -0.0057 0.3037 72 O1 3d1+ -0.0433 -0.0249 0.0333 -0.0027 -0.0206 -0.0131 0.1148 -0.0686 0.0033 0.1564 73 O1 3d2+ 0.0082 -0.0055 0.0040 0.0313 -0.0008 -0.0779 0.0051 0.0109 0.0543 0.1491 74 O23 1s -0.0299 -0.0058 0.0446 0.1211 -0.0090 -0.0521 -0.0319 -0.0355 -0.5718 0.5535 75 O23 1s -0.0552 0.1254 0.0320 0.0353 0.0594 -0.1843 -0.0426 -0.0489 -0.3865 0.9797 76 O23 2px -0.0720 0.0876 -0.5730 -0.9207 -0.0543 -0.6289 0.0022 0.0224 -0.5447 0.0563 77 O23 2px 0.1103 -0.0190 0.8623 1.3092 0.1561 1.0503 0.0033 -0.0364 1.6575 -0.0794 78 O23 2px 0.3686 -0.3151 -0.3464 -0.2401 -0.4373 -0.8878 0.1853 0.1862 0.7665 0.0190 79 O23 2py -0.1574 0.1829 0.2702 0.7006 0.2683 -0.4214 -0.0559 0.0329 -0.9221 0.0922 80 O23 2py 0.2266 -0.1650 -0.5473 -1.3565 -0.3089 1.0946 0.0863 -0.0924 2.8449 -0.1242 81 O23 2py 0.2150 -0.2374 -0.0480 -0.0608 0.0731 0.5650 0.0097 0.0039 1.3881 -0.0097 82 O23 2pz 0.3889 -0.2127 -0.1752 0.1192 0.0994 -0.1633 -0.2825 -1.2830 0.0260 -0.0677 83 O23 2pz -0.8469 0.5716 0.3317 -0.2632 -0.0738 0.2900 0.3207 2.3522 -0.0479 0.0432 84 O23 2pz -0.9319 0.3527 0.2083 -0.2378 -0.2232 -0.1895 -2.1726 -2.4912 0.1641 -0.5580 85 O23 3d2- -0.0295 0.0231 -0.0475 -0.0795 0.0028 0.0666 -0.0034 -0.0154 0.0979 0.2140 86 O23 3d1- 0.0542 -0.0536 0.0017 0.0223 -0.0314 -0.0241 0.0313 -0.1432 -0.0151 -0.2402 87 O23 3d0 0.0217 -0.0254 0.0128 -0.0135 -0.0356 -0.0611 0.0000 -0.0005 -0.0208 0.5148 88 O23 3d1+ 0.0333 -0.0092 0.0021 0.0021 -0.0313 -0.0177 -0.0062 -0.0485 -0.0095 -0.1026 89 O23 3d2+ 0.0189 0.0132 -0.0466 -0.0880 -0.0063 -0.0327 0.0049 -0.0018 -0.0536 -0.1294 90 N12 1s 0.0034 -0.0101 -0.0113 0.0166 0.0125 -0.0103 -0.0038 0.0062 -0.0104 0.0004 91 N12 2px 0.1328 0.9707 -0.3108 0.2733 -0.4879 0.1232 0.1994 -0.1682 0.0587 -0.0077 92 N12 2px -0.3324 -1.1284 0.2395 -0.3654 0.4788 -0.1829 -0.1510 -0.0380 -0.1625 -0.0108 93 N12 2py -0.1552 -0.6322 -0.4464 0.1774 -0.0748 -0.0784 0.0091 0.0708 0.1098 -0.0056 94 N12 2py -0.1014 0.6532 0.5895 -0.0429 -0.0330 -0.0260 -0.2796 -0.0339 -0.2930 -0.0375 95 N12 2pz 0.0901 0.0955 0.9630 -0.5595 0.0944 0.0076 -0.1639 -0.0805 -0.0359 -0.0036 96 N12 2pz 0.1098 -0.3525 -1.3092 0.6604 -0.1323 -0.0957 -0.0842 0.1316 0.2936 -0.0825 97 N3 1s 0.0011 0.0078 -0.0117 -0.0059 -0.0032 0.0125 0.0029 -0.0057 -0.0039 0.0001 98 N3 2px -0.0709 -0.0651 0.1427 -0.0466 -0.7285 -0.0206 0.1333 -0.0660 -0.0894 0.0055 99 N3 2px 0.2166 -0.1086 -0.0548 0.1575 0.5564 -0.1305 -0.0537 0.1975 0.1823 0.0177 100 N3 2pz -0.0266 -0.0276 0.1261 -0.0053 -0.2415 -0.0393 0.0131 -0.0282 -0.0120 0.0016 101 N3 2pz 0.0904 0.1976 -0.2978 0.1848 0.3458 0.0775 0.0327 -0.1985 0.1429 -0.0579 102 N45 1s -0.0096 0.0038 0.0045 0.0124 0.0002 -0.0119 0.0039 -0.0017 -0.0128 0.0030 103 N45 2px -0.3908 -0.3336 -0.0794 0.0501 -0.0774 0.0991 -0.1164 0.1003 0.0712 0.0585 104 N45 2px 0.5795 0.5417 -0.0027 -0.1785 0.1440 -0.1218 0.0509 0.1021 -0.1974 0.0898 105 N45 2py -0.2793 0.2191 -0.0970 -0.0361 0.0114 -0.0191 -0.0052 -0.0526 0.1101 0.1005 106 N45 2py 0.5963 -0.4725 0.0940 0.3215 -0.0479 -0.1277 0.3293 0.0726 -0.3160 0.1229 107 N45 2pz -0.7564 0.0908 -0.1363 0.1210 -0.0271 -0.0236 -0.1454 -0.0730 0.0132 -0.0720 108 N45 2pz 1.1407 -0.2397 0.1602 -0.0063 -0.0202 0.0230 -0.0707 0.1257 -0.2403 0.0538 109 N6 1s -0.0109 -0.0018 -0.0060 -0.0097 0.0021 0.0117 -0.0049 0.0021 -0.0049 0.0012 110 N6 2px 0.0907 -0.0305 0.0051 -0.0718 -0.0329 0.0307 -0.0256 0.0270 -0.0637 -0.0640 111 N6 2px -0.2048 0.0362 0.0654 0.1553 -0.0275 -0.1600 0.0018 -0.1186 0.1737 -0.0657 112 N6 2pz -0.2347 0.0171 -0.0898 0.0055 0.0496 0.0170 -0.0435 -0.0479 0.0089 -0.0394 113 N6 2pz 0.5127 0.0125 0.0695 -0.1114 -0.0471 -0.0682 0.1117 -0.1669 -0.1320 0.0226 Orbital 81 82 83 Energy 2.2255 2.2440 2.2633 1 FE1 1s 0.0081 -0.0146 -0.1326 2 FE1 1s 0.0306 -0.0519 -0.4809 3 FE1 1s -0.0210 0.0224 0.2423 4 FE1 1s -0.0068 0.1607 0.9469 5 FE1 1s 0.1464 0.5717 4.2090 6 FE1 1s 0.0146 0.0575 0.3914 7 FE1 2px -0.0412 0.0202 -0.0006 8 FE1 2px -0.3274 0.1603 -0.0050 9 FE1 2px 0.4100 -0.1898 0.0047 10 FE1 2px -0.9903 0.1389 -0.0098 11 FE1 2px -0.2908 0.0409 -0.0054 12 FE1 2pz 0.0049 -0.0133 -0.1004 13 FE1 2pz 0.0388 -0.1057 -0.7973 14 FE1 2pz -0.0460 0.1326 1.0067 15 FE1 2pz 0.0186 -0.2851 -2.0456 16 FE1 2pz -0.0438 -0.1753 -1.2368 17 FE1 3d0 -0.0021 -0.0001 -0.0084 18 FE1 3d0 0.0094 0.0141 0.1098 19 FE1 3d0 -0.0177 0.0627 0.4056 20 FE1 3d1+ -0.0445 0.0505 -0.0072 21 FE1 3d1+ 0.2278 -0.1101 0.0166 22 FE1 3d1+ 0.3339 0.1329 -0.0201 23 FE1 3d2+ 0.0271 0.0013 -0.0059 24 FE1 3d2+ -0.1252 -0.0230 0.0187 25 FE1 3d2+ -0.2050 -0.0764 0.0188 26 FE1 4f0 0.0009 -0.0001 -0.0036 27 FE1 4f1+ 0.0118 0.0022 -0.0005 28 FE1 4f2+ -0.0128 -0.0066 0.0014 29 FE1 4f3+ 0.0008 -0.0017 -0.0141 30 FE2 1s 0.0109 0.0167 0.0774 31 FE2 1s 0.0438 0.0641 0.2957 32 FE2 1s -0.0368 -0.0431 -0.1920 33 FE2 1s 0.0283 -0.0545 -0.4459 34 FE2 1s -0.1823 -0.6060 -4.2224 35 FE2 1s -0.0064 -0.0615 -0.4414 36 FE2 2px 0.1156 -0.0194 0.0073 37 FE2 2px 0.9301 -0.1565 0.0593 38 FE2 2px -1.1713 0.2054 -0.0747 39 FE2 2px 1.2275 -0.3949 0.0806 40 FE2 2px 0.3654 -0.1261 0.0246 41 FE2 2pz -0.0074 -0.0087 -0.0466 42 FE2 2pz -0.0590 -0.0703 -0.3752 43 FE2 2pz 0.0724 0.0951 0.5104 44 FE2 2pz -0.0484 -0.2707 -1.6531 45 FE2 2pz -0.0352 -0.1932 -1.3547 46 FE2 3d0 0.0001 0.0052 0.0332 47 FE2 3d0 -0.0005 -0.0270 -0.1876 48 FE2 3d0 0.0397 -0.0798 -0.3344 49 FE2 3d1+ -0.0260 -0.0269 0.0058 50 FE2 3d1+ 0.0770 0.0228 -0.0098 51 FE2 3d1+ 0.2879 -0.2520 0.0263 52 FE2 3d2+ -0.0570 0.0250 -0.0063 53 FE2 3d2+ 0.1428 -0.0974 0.0187 54 FE2 3d2+ 0.4681 -0.2589 0.0682 55 FE2 4f0 0.0000 0.0005 0.0068 56 FE2 4f1+ -0.0025 0.0065 -0.0009 57 FE2 4f2+ -0.0121 0.0146 -0.0022 58 FE2 4f3+ 0.0008 0.0008 0.0034 59 H1 1s 0.0906 -0.0121 0.0231 60 H1 1s 0.1311 -0.2982 0.0227 61 H23 1s -0.1035 0.0358 0.0176 62 H23 1s -0.1621 0.2675 -0.1347 63 O1 1s 0.0535 0.7732 -0.2456 64 O1 1s -0.0602 1.2030 -0.4192 65 O1 2px 0.1357 0.0219 0.0085 66 O1 2px -0.3293 0.0272 0.0170 67 O1 2px -0.1462 0.2787 0.0447 68 O1 2pz -0.0255 -0.0006 -0.0118 69 O1 2pz 0.3132 -0.0823 -0.0701 70 O1 2pz 0.6182 -0.2126 -0.3006 71 O1 3d0 -0.2342 -0.3953 -0.2157 72 O1 3d1+ -0.2617 0.1169 0.2929 73 O1 3d2+ -0.1137 -0.2993 -0.1036 74 O23 1s 0.0326 -0.7778 -0.0923 75 O23 1s 0.2127 -1.2026 -0.1820 76 O23 2px 0.0592 -0.0100 -0.0002 77 O23 2px -0.1257 0.1071 -0.0580 78 O23 2px -0.0916 -0.0305 -0.1048 79 O23 2py 0.1426 0.0204 0.0048 80 O23 2py -0.3386 -0.0013 -0.1002 81 O23 2py -0.1308 0.2687 -0.2396 82 O23 2pz 0.0191 -0.0072 -0.0310 83 O23 2pz -0.3003 0.0530 -0.1509 84 O23 2pz -0.7342 0.0999 -0.7296 85 O23 3d2- 0.1374 -0.2412 -0.1622 86 O23 3d1- 0.0745 -0.1055 -0.5040 87 O23 3d0 0.3158 0.2820 -0.4886 88 O23 3d1+ -0.6505 0.1559 -0.3276 89 O23 3d2+ -0.0644 -0.8703 0.2882 90 N12 1s 0.0015 0.0002 -0.0025 91 N12 2px 0.0362 0.0028 -0.0577 92 N12 2px -0.0014 -0.0159 -0.0649 93 N12 2py -0.0141 -0.0072 -0.1015 94 N12 2py -0.0080 -0.0303 -0.0805 95 N12 2pz 0.0063 0.0118 -0.0596 96 N12 2pz -0.0663 -0.0652 0.0062 97 N3 1s -0.0011 -0.0003 -0.0015 98 N3 2px -0.0002 0.0186 0.0639 99 N3 2px -0.0004 -0.0191 0.0503 100 N3 2pz -0.0023 -0.0231 -0.0268 101 N3 2pz 0.0529 0.0630 -0.0094 102 N45 1s 0.0003 0.0019 0.0034 103 N45 2px 0.0121 0.0222 0.0367 104 N45 2px -0.2253 0.0681 0.0410 105 N45 2py 0.0427 0.0075 0.0654 106 N45 2py 0.1574 -0.0511 0.1412 107 N45 2pz -0.0426 -0.0181 -0.0472 108 N45 2pz 0.0135 0.0543 -0.0466 109 N6 1s 0.0007 -0.0013 0.0018 110 N6 2px 0.0353 -0.0038 -0.0363 111 N6 2px -0.0086 -0.0324 -0.0598 112 N6 2pz 0.0331 0.0076 -0.0218 113 N6 2pz 0.0149 -0.0765 -0.0176 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2091 -2.9691 -1.5289 -0.9042 -0.8285 -0.7798 -0.7717 -0.7367 -0.7143 -0.8890 1 FE1 2py -0.0001 0.1108 -0.0044 0.0058 -0.0016 -0.0091 0.0025 0.0057 -0.0006 0.0001 2 FE1 2py -0.0008 0.7330 -0.0308 0.0412 -0.0114 -0.0649 0.0181 0.0402 -0.0040 0.0006 3 FE1 2py -0.0001 0.3969 -0.0108 0.0178 -0.0106 -0.0331 0.0035 0.0483 -0.0058 -0.0013 4 FE1 2py -0.0039 0.0064 0.0162 -0.0090 0.0446 0.0624 -0.0690 -0.0043 0.0054 -0.0094 5 FE1 2py 0.0001 0.0004 -0.0018 -0.0107 -0.0312 0.0963 0.0727 -0.2381 0.0256 0.0143 6 FE1 3d2- -0.0002 0.0004 -0.0084 0.0142 0.0086 -0.0037 0.0553 -0.0231 -0.0037 -0.8196 7 FE1 3d2- -0.0001 0.0007 -0.0061 0.0029 0.0066 0.0089 0.0447 -0.0336 -0.0012 -0.2510 8 FE1 3d2- 0.0034 -0.0006 -0.0055 0.0297 0.0696 -0.0191 -0.0261 -0.0782 0.0162 0.0014 9 FE1 3d1- 0.0000 0.0002 -0.0126 0.0410 -0.0038 -0.0183 0.0300 -0.0495 0.0062 0.2979 10 FE1 3d1- 0.0011 0.0011 -0.0104 0.0189 -0.0041 -0.0032 0.0253 -0.0669 0.0084 0.1023 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0083 -0.0442 0.0570 0.1154 -0.2116 0.0169 0.0307 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 -0.0002 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0004 0.0003 -0.0018 -0.0010 0.0004 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0048 0.0069 -0.0093 0.0075 -0.0042 0.0009 0.0003 -0.0009 16 FE2 2py -0.7494 -0.0011 -0.0338 0.0497 -0.0667 0.0538 -0.0307 0.0062 0.0022 -0.0062 17 FE2 2py -0.3818 -0.0007 -0.0085 0.0123 -0.0464 0.0210 -0.0002 0.0099 -0.0006 -0.0011 18 FE2 2py 0.0034 0.0001 0.0317 -0.0655 0.0522 -0.0793 0.1035 -0.0645 -0.0110 0.0266 19 FE2 2py 0.0003 0.0000 -0.0012 0.0083 0.2529 -0.0954 -0.1005 0.0078 0.0092 -0.0106 20 FE2 3d2- -0.0013 0.0002 -0.0139 0.0381 0.0689 0.0776 -0.0251 0.0323 -0.0107 0.0359 21 FE2 3d2- 0.0001 -0.0001 -0.0107 0.0211 0.0638 0.0408 -0.0203 0.0240 -0.0062 0.0057 22 FE2 3d2- -0.0045 -0.0008 -0.0012 0.0181 0.0792 0.0429 0.0102 -0.0908 0.0033 0.0046 23 FE2 3d1- 0.0028 0.0001 0.0213 -0.0920 -0.0688 -0.0206 0.0784 0.0058 -0.0099 -0.0706 24 FE2 3d1- 0.0016 0.0005 0.0163 -0.0520 -0.0781 0.0025 0.0583 0.0046 -0.0071 -0.0107 25 FE2 3d1- 0.0002 -0.0004 0.0066 -0.0433 -0.1742 0.0579 0.1428 -0.0647 -0.0182 0.0298 26 FE2 4f3- -0.0003 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0004 0.0003 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0008 0.0025 0.0008 0.0011 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0004 -0.0006 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1631 -0.3176 0.0148 -0.0253 -0.0669 -0.0364 0.0133 0.0058 30 H23 1s -0.0034 0.0007 -0.0180 -0.1329 -0.1369 -0.0249 -0.0243 0.1191 -0.0172 -0.0011 31 O1 2py -0.0006 0.0006 0.0039 -0.0773 0.1688 0.2701 0.3527 0.2307 0.2589 0.0468 32 O1 2py -0.0010 0.0011 0.0010 -0.0589 0.1271 0.2238 0.2906 0.2048 0.2189 0.0471 33 O1 2py -0.0005 -0.0003 0.0007 -0.0152 -0.1054 0.0372 0.0718 0.1789 0.0479 0.0052 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0011 0.0020 0.0017 0.0033 0.0013 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0009 -0.0015 -0.0020 -0.0014 -0.0013 36 O23 1s -0.0044 0.0054 0.6235 -0.0956 -0.0286 -0.0071 -0.0522 0.0099 0.0083 -0.0087 37 O23 1s 0.0096 -0.0067 -0.7395 0.1507 -0.0512 0.0219 0.1386 0.1172 -0.0447 0.0254 38 O23 2px 0.0032 -0.0029 0.0225 0.4015 -0.1269 -0.1464 -0.1115 -0.0183 0.6689 -0.0423 39 O23 2px 0.0010 -0.0025 0.0044 0.3302 -0.1202 -0.1225 -0.0837 -0.0023 0.5564 -0.0410 40 O23 2px 0.0001 -0.0002 0.0107 0.0652 -0.0164 -0.0192 -0.0235 -0.0311 0.1524 -0.0062 41 O23 2py 0.0041 -0.0039 0.0483 0.5568 0.0590 0.1420 0.2342 0.0740 -0.4173 0.0209 42 O23 2py 0.0005 -0.0020 0.0136 0.4663 -0.0086 0.1154 0.2015 0.1068 -0.3595 0.0243 43 O23 2py -0.0044 -0.0010 0.0219 0.0879 -0.2204 0.0070 0.0464 0.2283 -0.1261 0.0025 44 O23 2pz -0.0051 -0.0047 0.0052 -0.0404 -0.0168 -0.5951 0.5255 -0.0954 -0.0123 0.0683 45 O23 2pz -0.0064 -0.0047 0.0070 -0.0236 0.0243 -0.5141 0.3977 -0.0391 -0.0091 0.0664 46 O23 2pz -0.0075 0.0012 0.0026 -0.0142 -0.1861 0.0692 0.2545 -0.2087 0.0019 0.0401 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0001 -0.0003 -0.0021 -0.0009 -0.0041 0.0011 48 O23 3d1- -0.0015 -0.0017 0.0013 -0.0037 0.0042 -0.0033 -0.0040 0.0029 0.0023 -0.0018 49 O23 3d0 0.0007 -0.0008 0.0074 0.0165 -0.0016 0.0063 0.0010 0.0044 -0.0014 -0.0023 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0037 -0.0020 -0.0005 0.0027 -0.0040 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0116 -0.0002 0.0006 0.0018 0.0003 -0.0063 0.0008 52 N12 1s -0.0001 0.0020 -0.0005 0.0017 0.0073 0.0412 0.0314 -0.1291 0.0147 0.0038 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0041 -0.0214 -0.1055 -0.0754 0.3246 -0.0352 -0.0193 54 N12 2px -0.0014 -0.0011 0.0030 -0.0115 -0.0330 -0.0976 -0.0709 0.3261 -0.0421 -0.0148 55 N12 2py 0.0000 -0.0025 0.0004 -0.0072 -0.0368 -0.1765 -0.1346 0.5534 -0.0643 -0.0217 56 N12 2py -0.0004 -0.0037 -0.0038 -0.0027 -0.0444 -0.2299 -0.1657 0.6944 -0.0773 -0.0429 57 N12 2pz 0.0000 -0.0022 0.0000 -0.0048 -0.0326 -0.1527 -0.1119 0.4595 -0.0517 -0.0135 58 N12 2pz 0.0001 -0.0023 -0.0019 0.0004 -0.0164 -0.1681 -0.1531 0.5459 -0.0601 -0.0396 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0031 -0.0015 -0.0034 0.0017 0.0057 60 N3 2py 0.0007 -0.0009 -0.0046 0.0086 0.0082 -0.0318 -0.0206 0.0642 -0.0080 -0.0087 61 N45 1s -0.0021 0.0000 -0.0007 0.0134 0.1276 -0.0324 -0.0402 -0.0100 0.0060 -0.0046 62 N45 2px 0.0015 0.0000 0.0003 -0.0314 -0.3191 0.0853 0.0956 0.0285 -0.0122 0.0111 63 N45 2px 0.0036 0.0004 0.0010 -0.0293 -0.3206 0.0623 0.0847 0.0458 -0.0110 0.0106 64 N45 2py 0.0024 0.0000 0.0013 -0.0547 -0.5476 0.1374 0.1674 0.0452 -0.0267 0.0200 65 N45 2py 0.0058 -0.0002 -0.0047 -0.0578 -0.7020 0.1865 0.2057 0.0574 -0.0340 0.0291 66 N45 2pz -0.0023 0.0000 -0.0004 0.0426 0.4503 -0.1134 -0.1294 -0.0361 0.0191 -0.0144 67 N45 2pz -0.0012 0.0002 -0.0040 0.0555 0.4816 -0.1360 -0.1951 -0.0196 0.0321 -0.0284 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0035 -0.0051 0.0011 -0.0013 0.0020 0.0003 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0022 -0.0628 0.0373 0.0264 -0.0103 -0.0034 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1554 -0.8399 -0.9877 -0.1603 -0.1322 -0.0808 -0.0529 -0.0263 -0.0168 -0.0156 1 FE1 2py -0.0007 0.0014 -0.0001 -0.0019 0.0017 -0.0024 -0.0003 0.0012 0.0005 0.0008 2 FE1 2py -0.0049 0.0099 -0.0008 -0.0141 0.0125 -0.0173 -0.0020 0.0084 0.0035 0.0061 3 FE1 2py -0.0018 -0.0065 -0.0021 0.0075 0.0008 -0.0153 0.0037 0.0110 0.0079 0.0005 4 FE1 2py 0.0039 -0.0286 0.0413 -0.2777 0.0532 0.5121 0.1535 -0.2413 -0.1521 0.0993 5 FE1 2py -0.0055 0.0564 -0.0055 0.2808 -2.2906 -0.2935 -1.1571 -0.2500 -0.2473 0.3816 6 FE1 3d2- 0.0042 -0.3198 -0.0705 0.0133 0.0017 0.0167 0.0165 0.0105 0.0041 -0.0507 7 FE1 3d2- 0.0019 -0.0884 -0.0272 0.0141 -0.0111 -0.0230 -0.0143 -0.0066 -0.0029 -0.0339 8 FE1 3d2- -0.0015 0.0468 0.0392 -0.0849 0.2741 0.4698 0.3498 0.4092 0.1769 0.0556 9 FE1 3d1- -0.0255 -0.8312 0.0318 0.0052 0.0226 0.0218 0.0267 -0.0030 -0.0025 0.0465 10 FE1 3d1- -0.0116 -0.2594 0.0093 0.0169 -0.0004 -0.0107 0.0017 -0.0016 -0.0004 0.0336 11 FE1 3d1- 0.0002 0.1031 -0.0487 0.0481 0.3201 -0.2318 0.0367 -0.0812 -0.0242 -0.1313 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0003 -0.0003 0.0005 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0006 -0.0003 0.0016 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0001 0.0000 0.0003 0.0003 0.0007 0.0002 -0.0003 15 FE2 2py -0.0004 0.0001 0.0023 -0.0033 -0.0004 -0.0020 -0.0016 0.0029 0.0013 0.0037 16 FE2 2py -0.0029 0.0008 0.0171 -0.0241 -0.0031 -0.0144 -0.0116 0.0211 0.0098 0.0270 17 FE2 2py 0.0011 -0.0011 -0.0083 0.0081 -0.0100 -0.0033 -0.0036 -0.0034 0.0009 0.0194 18 FE2 2py 0.0064 0.0346 -0.0441 -0.2697 0.2269 0.3755 0.3145 0.0524 0.0193 -0.3284 19 FE2 2py 0.0013 -0.0079 0.0644 1.5640 1.4895 -1.0522 0.1001 1.5494 0.6435 -0.2542 20 FE2 3d2- -0.7410 0.0133 -0.5209 0.0069 -0.0009 0.0459 -0.0306 -0.0185 -0.0080 0.0081 21 FE2 3d2- -0.1744 -0.0031 -0.1067 0.0113 0.0168 -0.0084 -0.0058 -0.0055 0.0032 -0.0081 22 FE2 3d2- 0.0116 0.0359 0.0398 -0.0864 -0.2933 0.2610 0.0178 0.1328 -0.0507 0.1885 23 FE2 3d1- -0.5196 0.0176 0.7421 0.0207 0.0242 -0.0071 -0.0336 -0.0173 -0.0087 -0.0102 24 FE2 3d1- -0.1233 0.0033 0.1580 -0.0228 0.0100 0.0434 -0.0088 -0.0147 -0.0050 0.0006 25 FE2 3d1- 0.0170 0.0397 -0.1195 0.2590 0.1621 -0.1593 0.0468 0.2839 0.0495 -0.0190 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0006 -0.0007 0.0019 0.0002 27 FE2 4f2- 0.0009 0.0001 0.0010 0.0004 0.0005 0.0009 -0.0011 -0.0018 -0.0011 -0.0012 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0004 0.0014 0.0005 0.0010 29 H23 1s 0.0085 -0.0380 -0.0432 0.0011 0.0082 -0.0554 -0.0741 -0.0152 -0.0084 -0.0466 30 H23 1s 0.0084 -0.0702 -0.0796 -0.2595 0.0266 0.7096 0.5475 -0.2601 -0.0770 0.1066 31 O1 2py 0.0620 -0.0132 0.0064 -0.0486 0.0299 0.0704 -0.0256 0.0958 -0.0195 -0.0225 32 O1 2py 0.0588 -0.0172 0.0047 -0.0068 0.0248 0.0951 -0.0213 0.1742 -0.0337 -0.0404 33 O1 2py 0.0067 -0.0436 -0.0419 -0.3191 0.1323 -0.2697 0.0908 -1.1263 0.0622 0.0458 34 O1 3d2- 0.0006 -0.0004 0.0004 -0.0014 0.0005 -0.0028 -0.0019 -0.0017 0.0015 0.0014 35 O1 3d1- 0.0002 0.0003 -0.0002 -0.0002 -0.0016 0.0012 -0.0039 0.0000 -0.0028 0.0056 36 O23 1s 0.0021 -0.0718 -0.0755 -0.0517 0.0265 -0.0809 -0.0766 0.0319 0.0083 -0.0050 37 O23 1s 0.0063 0.1204 0.1029 0.3510 -0.1444 0.0041 0.0775 -0.0170 -0.0293 -0.0152 38 O23 2px -0.0638 0.0530 0.0496 0.0079 -0.0029 -0.1361 -0.0529 -0.0540 -0.0954 -0.0446 39 O23 2px -0.0603 0.0665 0.0498 -0.0790 0.0217 -0.1113 -0.0611 -0.0978 -0.1950 -0.0826 40 O23 2px -0.0026 0.0404 0.0258 -0.2972 -0.0077 1.6473 1.1381 0.1476 0.6298 0.4839 41 O23 2py 0.0192 0.0651 0.0988 -0.0939 0.0587 -0.1045 -0.1685 -0.0161 0.0333 -0.0937 42 O23 2py 0.0186 0.0802 0.0969 -0.1717 0.0897 -0.0369 -0.2101 -0.0610 0.0466 -0.1645 43 O23 2py 0.0079 -0.0169 -0.0422 -1.0705 0.2672 2.5528 2.4334 -0.9115 -0.5685 0.6567 44 O23 2pz -0.0415 0.0940 -0.1487 -0.0643 -0.0867 -0.0176 -0.0112 0.0940 0.0494 -0.0059 45 O23 2pz -0.0402 0.0963 -0.1307 -0.0846 -0.1000 -0.0004 -0.0241 0.1165 0.0751 -0.0071 46 O23 2pz -0.0033 0.0962 -0.0980 -0.0274 -1.0453 -0.0177 -0.4880 -0.9598 -0.6702 0.6866 47 O23 3d2- 0.0010 -0.0032 -0.0031 0.0038 -0.0021 0.0023 0.0033 -0.0035 -0.0028 0.0006 48 O23 3d1- -0.0003 -0.0044 0.0035 -0.0004 -0.0027 0.0010 -0.0003 0.0009 0.0035 0.0003 49 O23 3d0 -0.0006 0.0018 0.0030 -0.0069 0.0025 -0.0038 0.0006 0.0030 0.0011 0.0051 50 O23 3d1+ -0.0003 -0.0027 0.0020 -0.0001 0.0001 -0.0014 0.0046 0.0028 -0.0031 -0.0050 51 O23 3d2+ 0.0000 0.0015 0.0023 -0.0039 0.0018 -0.0042 -0.0037 0.0029 -0.0020 0.0004 52 N12 1s -0.0017 0.0201 -0.0014 -0.0114 0.0134 -0.0065 0.0033 -0.0004 -0.0014 0.0089 53 N12 2px 0.0037 -0.0585 0.0014 -0.0022 0.0421 -0.0239 0.0199 -0.0793 -0.0156 0.1899 54 N12 2px 0.0037 -0.0965 -0.0088 0.0020 0.1299 -0.1762 -0.0215 -0.3202 -0.1281 0.5680 55 N12 2py 0.0062 -0.1052 0.0047 0.0206 -0.0065 0.0366 0.0315 -0.0083 -0.0014 -0.0247 56 N12 2py 0.0065 -0.1994 0.0063 -0.0513 0.2034 0.1701 0.1404 -0.0981 -0.0165 -0.0469 57 N12 2pz 0.0039 -0.0877 0.0033 -0.0060 0.0250 0.0423 0.0234 0.0747 0.0258 -0.1745 58 N12 2pz 0.0054 -0.1629 0.0174 -0.0827 0.1654 0.2090 0.1172 0.1984 0.0896 -0.5117 59 N3 2py -0.0001 -0.0018 0.0011 0.0110 -0.0351 0.0309 -0.0039 0.0378 0.0237 -0.1277 60 N3 2py -0.0001 -0.0157 0.0102 -0.0285 0.0063 0.2181 0.0902 0.1773 0.0730 -0.3612 61 N45 1s -0.0027 -0.0006 0.0285 -0.0250 -0.0052 -0.0046 0.0039 0.0112 0.0071 0.0095 62 N45 2px 0.0027 -0.0004 -0.0802 -0.0467 -0.0469 -0.0748 0.1434 -0.0849 0.2984 -0.0230 63 N45 2px 0.0054 -0.0090 -0.0983 -0.1649 -0.0848 -0.2567 0.4799 -0.2798 0.9502 -0.1561 64 N45 2py 0.0113 0.0013 -0.1399 0.0369 -0.0025 0.0591 0.0660 -0.1866 -0.2508 -0.1280 65 N45 2py 0.0127 0.0033 -0.2167 -0.1153 -0.0627 0.2030 0.2924 -0.6072 -0.7770 -0.4937 66 N45 2pz -0.0115 -0.0003 0.1123 0.0062 -0.0107 -0.1262 0.2097 -0.1133 -0.0236 -0.1453 67 N45 2pz -0.0103 -0.0138 0.1752 0.0328 0.0418 -0.2534 0.6223 -0.3540 -0.0398 -0.4541 68 N6 2py 0.0033 0.0010 -0.0002 0.0619 0.0465 0.1254 -0.1160 -0.1848 0.1098 -0.0513 69 N6 2py 0.0013 0.0092 -0.0212 0.0943 0.0670 0.4356 -0.3334 -0.5523 0.3348 -0.1410 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0069 0.0275 0.0370 0.0727 0.0802 0.1146 0.1454 0.1957 0.2305 0.2505 1 FE1 2py 0.0035 0.0011 -0.0013 0.0040 -0.0017 -0.0025 -0.0156 -0.0080 0.0037 0.0017 2 FE1 2py 0.0251 0.0083 -0.0097 0.0288 -0.0122 -0.0184 -0.1133 -0.0585 0.0268 0.0126 3 FE1 2py -0.0138 0.0007 -0.0125 0.0373 -0.0213 -0.0078 -0.0935 -0.0468 0.0487 0.0227 4 FE1 2py 0.2740 -0.0260 0.4210 -0.7883 0.4015 0.2908 1.4059 0.5015 -0.7687 -0.4630 5 FE1 2py 1.7042 0.3703 0.0947 -0.3967 0.6209 -0.8109 -0.5014 -0.2247 0.5631 0.1731 6 FE1 3d2- -0.0144 -0.0133 0.0316 -0.0067 0.0030 -0.0029 -0.0329 -0.0284 0.0311 -0.0909 7 FE1 3d2- -0.0175 -0.0131 0.0580 -0.0081 0.0088 -0.0234 0.0102 0.0246 0.0626 -0.1272 8 FE1 3d2- 0.0604 0.0842 -0.9574 0.2708 -0.3130 0.3865 0.3827 -0.0919 -0.6326 2.7344 9 FE1 3d1- 0.0193 0.0080 -0.0026 0.0005 0.0021 -0.0133 -0.0457 0.0006 0.0236 0.0811 10 FE1 3d1- 0.0119 0.0105 -0.0314 0.0145 -0.0063 -0.0093 0.0455 0.0366 -0.0097 0.0978 11 FE1 3d1- -0.2967 -0.1182 0.6953 -0.1311 0.1887 -0.0925 -0.0633 0.3746 0.6249 -1.9271 12 FE1 4f3- 0.0006 -0.0016 0.0003 -0.0003 0.0016 0.0000 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0007 0.0023 0.0001 14 FE1 4f1- 0.0011 -0.0001 0.0010 0.0002 -0.0002 0.0000 -0.0010 0.0014 0.0025 0.0006 15 FE2 2py 0.0041 0.0004 -0.0050 -0.0056 -0.0042 0.0166 -0.0061 0.0011 0.0007 -0.0062 16 FE2 2py 0.0299 0.0026 -0.0365 -0.0410 -0.0311 0.1228 -0.0449 0.0078 0.0049 -0.0462 17 FE2 2py 0.0272 -0.0009 -0.0100 -0.0264 -0.0279 0.0774 -0.0357 0.0172 0.0236 -0.0289 18 FE2 2py -0.6786 -0.0258 0.0971 0.8165 0.2917 -1.5670 0.5580 -0.4106 -0.5258 0.5255 19 FE2 2py -0.2183 -0.0166 -1.4435 0.1819 -0.3774 0.4825 0.4116 0.6191 0.0035 0.1373 20 FE2 3d2- -0.0173 -0.0054 -0.0179 0.0089 -0.0333 0.0406 0.0247 -0.0724 0.0385 0.0018 21 FE2 3d2- -0.0341 -0.0097 -0.0191 0.0315 -0.0405 0.0109 0.0538 -0.0477 0.0535 0.0388 22 FE2 3d2- 0.7338 0.1852 0.5964 -0.5965 1.0044 -0.8382 -1.0665 1.9205 -0.8376 -0.8789 23 FE2 3d1- -0.0148 -0.0010 0.0133 0.0119 0.0061 -0.0299 0.0244 -0.0771 -0.0068 0.0166 24 FE2 3d1- -0.0089 -0.0056 -0.0265 0.0058 -0.0425 0.0630 -0.0045 -0.0682 0.0250 -0.0099 25 FE2 3d1- 0.3246 0.1136 0.2216 -0.4812 0.7548 -0.4134 -0.4736 1.4325 -0.8512 -0.8038 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0005 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0000 -0.0004 0.0009 -0.0015 0.0010 -0.0007 -0.0019 0.0013 28 FE2 4f1- -0.0002 -0.0002 -0.0006 0.0007 -0.0014 0.0012 -0.0006 0.0017 0.0022 0.0013 29 H23 1s 0.0067 0.0074 -0.0457 -0.0336 0.0287 0.0134 -0.0054 -0.1594 -0.2263 -0.1002 30 H23 1s -0.2052 0.0121 0.0624 -0.0878 0.1255 0.2364 -0.1123 -2.1478 -3.3582 -0.9960 31 O1 2py 0.0593 0.0592 -0.0760 0.0176 0.0439 0.0290 -0.0019 -0.0968 0.1032 -0.0888 32 O1 2py 0.0860 0.1260 -0.1877 0.0805 0.1112 0.0675 0.0468 -0.2276 0.2838 -0.2170 33 O1 2py -1.0541 -0.9487 1.1683 -0.2267 -1.6857 0.3231 -0.1894 -0.8150 0.2398 -0.7473 34 O1 3d2- -0.0001 -0.0034 0.0014 -0.0017 -0.0094 0.0056 -0.0083 -0.0104 0.0058 -0.0082 35 O1 3d1- -0.0024 -0.0035 -0.0033 -0.0012 -0.0011 0.0068 0.0061 -0.0014 -0.0005 0.0075 36 O23 1s 0.0602 0.0166 -0.0500 -0.0133 -0.0027 0.0378 -0.0671 -0.0763 -0.0294 -0.0401 37 O23 1s -0.1390 -0.0372 0.2500 0.0530 0.1561 -0.4561 0.7417 0.6403 0.4052 0.2590 38 O23 2px -0.0766 0.0925 0.0400 0.0568 0.1215 0.0281 0.0285 -0.0057 -0.2564 0.0462 39 O23 2px -0.1356 0.2294 0.1398 0.1442 0.4018 0.0847 0.0512 -0.0554 -0.8043 0.1154 40 O23 2px 0.6877 -0.9206 -0.4441 -1.4496 -1.0985 -1.3674 -0.1045 0.1053 -2.1032 0.3838 41 O23 2py 0.0467 -0.0321 -0.1054 -0.0760 0.0139 -0.0634 0.0371 -0.1822 -0.2767 -0.0840 42 O23 2py 0.0798 -0.0762 -0.1879 -0.2256 0.0531 -0.1871 0.1703 -0.5072 -0.8999 -0.2288 43 O23 2py -1.5890 0.2324 1.7994 1.1140 0.3694 1.3337 -0.4756 -1.7906 -2.5750 -0.9303 44 O23 2pz -0.1180 -0.0175 -0.1239 0.0503 -0.0732 0.0845 0.0201 0.1536 -0.0621 -0.1371 45 O23 2pz -0.1653 -0.0248 -0.2994 0.1749 -0.2249 0.1739 0.0563 0.3584 -0.1554 -0.3223 46 O23 2pz 2.2197 0.1776 3.1426 -3.4668 2.4652 0.0044 -0.6746 0.5973 0.4309 -2.1442 47 O23 3d2- -0.0043 0.0023 0.0024 0.0021 0.0038 0.0071 -0.0029 -0.0116 -0.0187 -0.0067 48 O23 3d1- -0.0056 0.0032 -0.0047 0.0103 -0.0054 -0.0075 -0.0039 0.0038 -0.0014 0.0003 49 O23 3d0 0.0066 0.0019 0.0000 0.0001 -0.0003 0.0031 -0.0127 0.0152 -0.0009 0.0169 50 O23 3d1+ 0.0007 -0.0063 -0.0008 0.0090 0.0000 -0.0115 -0.0092 0.0038 -0.0006 -0.0076 51 O23 3d2+ 0.0008 0.0053 0.0008 0.0076 0.0027 0.0114 -0.0072 -0.0063 0.0193 -0.0058 52 N12 1s 0.0217 0.0074 -0.0044 0.0006 0.0083 -0.0306 -0.0857 -0.0355 0.0068 0.0119 53 N12 2px 0.0152 -0.2199 -0.0853 0.1304 0.1642 -0.0020 0.0260 0.0027 -0.0072 -0.0969 54 N12 2px 0.0177 -0.7109 -0.0115 0.4428 0.7418 -0.0490 0.4794 0.2962 0.1370 -1.4157 55 N12 2py -0.2576 0.1129 -0.0637 -0.2265 0.0177 -0.0241 -0.0364 0.0192 -0.0004 0.0027 56 N12 2py -0.7875 0.3452 -0.0808 -0.9777 0.0909 0.0061 0.4862 0.3791 -0.0229 -0.1096 57 N12 2pz 0.1034 -0.0326 0.1482 0.1422 -0.1358 0.0924 0.0180 -0.0106 -0.1079 0.0497 58 N12 2pz 0.2728 -0.1047 0.2709 0.6562 -0.7093 0.6124 0.8602 0.1114 -0.6623 0.8138 59 N3 2py -0.0751 -0.1772 -0.0088 -0.0430 0.1363 0.0879 -0.0452 -0.0023 0.0185 0.0847 60 N3 2py -0.2070 -0.5346 -0.1926 -0.1352 0.4841 0.4641 -0.1853 -0.1042 -0.0766 1.1756 61 N45 1s 0.0132 0.0028 -0.0471 -0.0230 -0.0185 0.0776 -0.0050 0.0253 -0.0133 -0.0174 62 N45 2px 0.0165 0.0790 0.0199 0.0244 0.1111 0.0316 0.0739 -0.0958 0.0254 0.0218 63 N45 2px -0.2005 0.2696 -0.0024 0.4013 0.2555 -0.0081 0.7287 -1.1418 0.4309 0.5473 64 N45 2py 0.0443 -0.0269 -0.0766 0.0025 -0.0470 -0.0651 -0.0154 0.0155 -0.0038 0.0154 65 N45 2py -0.0029 -0.1288 -0.2053 0.2397 -0.1339 -0.7678 0.0736 -0.0175 0.0277 0.2897 66 N45 2pz 0.0893 0.0261 -0.1966 0.0062 -0.0081 -0.0025 0.0401 0.0158 0.0785 0.0307 67 N45 2pz 0.2856 0.0626 -1.2447 0.0908 -0.5395 0.7760 0.2752 -0.3539 0.4725 0.2736 68 N6 2py 0.0152 0.0570 -0.0337 0.0703 0.0381 0.0125 -0.0644 0.0802 -0.0023 -0.0153 69 N6 2py 0.1663 0.2681 -0.0231 0.1803 0.3658 -0.0715 -0.5678 0.9371 -0.2931 -0.3394 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2775 0.3540 0.7232 0.7884 0.8717 0.9991 1.1241 1.2028 1.2147 1.2313 1 FE1 2py -0.0022 -0.0182 0.0055 0.0169 0.0088 -0.0015 0.0023 0.0062 0.0027 -0.0019 2 FE1 2py -0.0159 -0.1336 0.0407 0.1264 0.0659 -0.0111 0.0171 0.0467 0.0207 -0.0148 3 FE1 2py -0.0009 -0.1380 -0.0189 -0.0726 -0.0211 0.0088 -0.0078 -0.0257 -0.0217 0.0129 4 FE1 2py -0.8272 2.2948 0.3402 0.2547 -0.1565 -0.1730 0.1890 -0.2968 0.2397 -0.0516 5 FE1 2py 0.3526 1.1967 -0.3939 -0.5274 -0.2880 0.2172 -0.1009 0.2861 -0.3087 0.0872 6 FE1 3d2- 0.0390 0.0119 -0.0529 -0.0111 -0.0886 0.4636 0.1953 -0.0835 0.1099 -0.0399 7 FE1 3d2- 0.0327 0.0192 0.1241 0.1763 0.2451 -0.9876 -0.4385 0.1524 -0.2165 0.0798 8 FE1 3d2- -0.9050 -0.7621 0.2163 -0.2233 -0.4235 1.2329 0.4720 0.0649 -0.2279 0.1087 9 FE1 3d1- 0.0375 0.0101 -0.0397 -0.1939 0.0649 -0.2794 -0.0114 -0.1805 0.2094 -0.0814 10 FE1 3d1- 0.0247 0.0516 0.1324 0.5820 -0.0365 0.5501 0.0006 0.3559 -0.4581 0.1805 11 FE1 3d1- 0.0151 -2.2591 -0.4589 -0.7799 -0.1297 -0.7208 -0.1610 0.0480 0.2343 -0.1457 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0002 13 FE1 4f2- -0.0019 -0.0037 -0.0009 -0.0009 -0.0014 0.0015 -0.0010 -0.0005 -0.0020 0.0009 14 FE1 4f1- -0.0001 -0.0028 0.0005 -0.0025 0.0014 -0.0002 0.0013 0.0013 -0.0017 0.0005 15 FE2 2py -0.0136 0.0135 -0.0188 0.0056 0.0063 -0.0056 0.0025 0.0069 0.0009 -0.0012 16 FE2 2py -0.1013 0.1008 -0.1422 0.0422 0.0476 -0.0429 0.0193 0.0529 0.0073 -0.0092 17 FE2 2py -0.0666 0.0768 0.0915 -0.0284 -0.0330 0.0203 -0.0373 -0.0535 0.0082 0.0055 18 FE2 2py 0.6779 -2.1552 -0.3939 -0.1795 0.0766 0.1522 0.5361 0.0039 0.0696 -0.0338 19 FE2 2py 0.9988 -0.8083 0.6755 0.0645 -0.3498 0.1110 -0.2785 -0.1122 -0.3035 0.0797 20 FE2 3d2- 0.0414 0.0184 0.0266 0.1155 -0.4187 -0.1992 0.2514 0.1184 -0.0114 -0.0173 21 FE2 3d2- 0.0175 -0.0152 -0.2056 -0.2015 1.0223 0.4516 -0.6073 -0.2967 0.0516 0.0401 22 FE2 3d2- -1.2527 0.0588 0.1224 -0.0092 -1.4950 -0.3587 0.1856 0.6178 0.3870 -0.2566 23 FE2 3d1- -0.0276 -0.0194 -0.1832 0.1219 -0.2617 0.0312 -0.3743 -0.1369 0.1771 -0.0484 24 FE2 3d1- -0.0369 0.0573 0.6091 -0.3354 0.5303 -0.0412 0.9130 0.3332 -0.4586 0.1249 25 FE2 3d1- 1.2108 -1.9155 -0.9511 0.2190 -0.6792 -0.2614 -0.1963 0.2710 0.5484 -0.2749 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0009 0.0018 0.0040 27 FE2 4f2- 0.0035 -0.0019 -0.0015 -0.0005 0.0019 -0.0011 0.0030 0.0027 0.0017 -0.0012 28 FE2 4f1- -0.0019 0.0024 0.0019 -0.0016 0.0000 -0.0017 -0.0026 -0.0018 0.0021 -0.0011 29 H23 1s -0.0193 -0.0067 -0.1291 0.2629 0.0718 0.0520 -0.7080 0.8535 -0.8433 0.1591 30 H23 1s -1.0493 -0.4006 0.1444 -0.3186 0.3551 -0.3961 1.8808 -1.7422 1.8994 -0.4297 31 O1 2py -0.0260 -0.0036 -0.0831 0.1708 -0.0997 0.1039 0.0312 0.0000 -0.0549 -0.0395 32 O1 2py -0.0071 -0.0047 0.0813 -0.1822 0.0679 -0.1011 -0.0725 -0.0470 0.0350 0.0864 33 O1 2py 0.0714 -0.0263 -0.2066 0.2318 0.9436 -0.4367 -0.0605 -0.2571 0.1410 -0.2243 34 O1 3d2- -0.0120 -0.0056 -0.0126 0.0299 -0.0519 0.0386 -0.0008 0.0046 0.0093 -0.0062 35 O1 3d1- -0.0023 0.0092 -0.0221 -0.0061 -0.0272 -0.0502 -0.0115 0.0001 -0.0002 -0.0188 36 O23 1s -0.1140 -0.0510 -0.0181 0.0247 0.0046 0.0214 -0.2432 0.0539 -0.1059 0.0364 37 O23 1s 1.8146 0.6489 -0.2377 0.3629 0.1707 -0.0383 -0.1076 0.2044 -0.2767 0.0427 38 O23 2px -0.0038 -0.0075 0.1106 -0.2015 0.1177 -0.1287 -0.0221 0.0519 -0.1540 -0.0826 39 O23 2px 0.0013 0.0324 -0.0148 0.0635 -0.0749 0.0473 0.4124 0.0450 0.2401 0.0701 40 O23 2px -1.7125 -0.6445 0.1972 -0.2048 -0.7797 0.2511 0.8949 -0.3707 0.4778 -0.4563 41 O23 2py -0.0681 -0.0428 0.0305 -0.0218 0.0009 -0.0224 0.0301 0.1226 -0.2086 0.0965 42 O23 2py -0.0117 0.0212 0.1267 -0.2316 0.0000 -0.1068 0.5647 -0.0674 0.2477 -0.1817 43 O23 2py -2.8093 -0.9310 -0.0491 0.0812 0.5723 -0.4565 1.4252 -1.0202 1.5253 -0.2137 44 O23 2pz -0.1059 0.2542 -0.0897 -0.0534 0.0459 0.1453 -0.1127 -0.1645 0.0882 -0.0337 45 O23 2pz -0.3002 0.8340 -0.0769 -0.0243 -0.0458 0.0014 -0.2995 -0.1895 0.3386 -0.0846 46 O23 2pz -0.4668 1.0882 -0.8151 -0.2810 -0.6878 -0.9753 -0.1017 0.3651 0.1911 -0.2060 47 O23 3d2- 0.0060 0.0031 -0.0312 0.0668 -0.0245 0.0393 -0.1161 0.1226 -0.0944 0.0204 48 O23 3d1- 0.0027 -0.0072 0.0237 0.0168 -0.0170 -0.0493 0.0659 0.0859 -0.0724 0.0380 49 O23 3d0 -0.0130 -0.0062 0.0075 -0.0185 0.0516 -0.0355 0.0066 -0.0633 0.0675 -0.0123 50 O23 3d1+ 0.0038 -0.0144 0.0387 0.0166 0.0206 0.0279 0.0513 0.0414 -0.0611 -0.0104 51 O23 3d2+ -0.0169 -0.0067 0.0039 -0.0049 -0.0434 0.0205 0.0658 -0.0636 0.0676 -0.0080 52 N12 1s 0.0427 0.0841 0.0451 0.1399 0.0559 -0.0180 0.0022 -0.0215 0.0269 -0.0085 53 N12 2px 0.0467 0.0285 -0.1544 -0.4576 -0.1725 -0.0860 -0.1111 0.2881 0.0681 0.2212 54 N12 2px 0.0651 -0.0247 0.1369 0.4908 0.2129 -0.3890 -0.0478 -0.2186 0.1102 -0.1694 55 N12 2py 0.0211 0.0661 -0.1862 -0.5520 -0.2665 0.0419 -0.0660 0.1696 -0.3052 -0.0498 56 N12 2py -0.4807 -0.1183 0.4655 1.1634 0.3157 -0.2319 0.0084 -0.1054 0.2134 0.0177 57 N12 2pz 0.0985 0.0973 -0.2209 -0.5058 -0.1748 0.1946 -0.0105 0.0287 -0.2573 0.1104 58 N12 2pz -0.2709 0.5826 0.4463 0.9844 0.3330 0.0322 0.0695 -0.1239 0.1621 -0.0349 59 N3 2py -0.0283 0.0165 0.0409 0.1181 0.0185 0.0874 0.0550 -0.1025 -0.0674 0.1838 60 N3 2py -0.2963 -0.0140 0.1173 0.1610 -0.0241 0.2255 0.0510 0.1018 -0.0636 -0.0552 61 N45 1s 0.0806 -0.0529 -0.1419 0.0352 0.0453 -0.0183 0.0279 0.0123 0.0142 -0.0039 62 N45 2px 0.0629 0.0212 0.4795 -0.1359 -0.0572 0.1660 -0.2662 0.3371 0.1261 -1.1192 63 N45 2px 0.0642 0.1610 -0.5038 0.0624 0.5369 0.0635 0.1293 -0.4479 -0.1018 0.9038 64 N45 2py 0.0616 -0.0460 0.5669 -0.1456 -0.2002 0.1969 -0.3259 0.0222 0.1006 0.4157 65 N45 2py -0.4653 -0.1200 -1.2309 0.2225 0.3887 0.0029 0.0677 -0.0724 0.1762 -0.3681 66 N45 2pz -0.1440 0.0333 -0.5442 0.0649 0.2243 -0.0022 0.3001 0.6271 0.2117 -0.3010 67 N45 2pz -0.0628 0.6070 1.1080 -0.1983 -0.1072 0.1109 -0.1488 -0.5007 -0.4642 0.3471 68 N6 2py -0.0179 -0.0313 -0.1326 0.0443 -0.0516 -0.0507 0.0625 -0.5071 -0.6336 -0.3297 69 N6 2py -0.2758 -0.1735 -0.1723 0.0544 -0.2675 -0.0507 -0.0772 0.5279 0.6174 0.1892 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2596 1.2654 1.2850 1.2954 1.3107 1.3196 1.3348 1.4291 1.4636 2.2215 1 FE1 2py -0.0002 -0.0004 -0.0064 -0.0016 -0.0003 0.0055 0.0048 0.0384 0.0031 -0.0440 2 FE1 2py -0.0018 -0.0030 -0.0487 -0.0120 -0.0019 0.0420 0.0364 0.2954 0.0235 -0.3496 3 FE1 2py 0.0063 0.0061 0.0465 0.0236 0.0019 -0.0583 -0.0122 -0.2590 0.0321 0.4339 4 FE1 2py -0.0248 -0.0328 -0.0394 -0.0437 0.0287 0.2556 -0.1381 0.5096 -1.1629 -0.9741 5 FE1 2py 0.0162 0.0526 -0.0002 -0.3220 -0.1409 -0.2354 -0.1953 0.0804 0.1442 -0.2872 6 FE1 3d2- -0.1073 -0.0012 -0.2445 -0.0521 -0.0245 -0.0478 0.0644 0.0171 -0.0427 -0.0272 7 FE1 3d2- 0.2234 0.0028 0.6011 0.1668 0.0718 0.0861 -0.1433 -0.2551 0.2078 0.1190 8 FE1 3d2- 0.1154 -0.0804 -0.9990 0.3788 0.2414 0.3866 0.3862 0.3687 0.3052 0.1899 9 FE1 3d1- -0.2397 -0.0294 -0.1884 -0.2102 -0.0809 0.1146 0.0737 0.0594 0.0188 -0.0492 10 FE1 3d1- 0.5093 0.0749 0.4380 0.5236 0.1879 -0.3674 -0.1452 -0.4615 0.1002 0.2330 11 FE1 3d1- -0.3418 0.0158 0.3925 -0.6064 -0.3527 -0.1031 0.1273 0.0342 0.6898 0.2986 12 FE1 4f3- -0.0004 0.0087 0.0004 -0.0010 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0005 13 FE1 4f2- 0.0007 -0.0008 0.0033 -0.0004 0.0000 0.0047 -0.0012 -0.0114 0.0098 0.0108 14 FE1 4f1- 0.0005 0.0004 -0.0002 0.0006 0.0001 -0.0041 -0.0024 -0.0128 -0.0018 0.0108 15 FE2 2py -0.0017 0.0000 -0.0073 0.0014 0.0011 0.0062 0.0084 0.0454 0.0046 0.1158 16 FE2 2py -0.0128 -0.0003 -0.0561 0.0107 0.0086 0.0478 0.0653 0.3534 0.0367 0.9323 17 FE2 2py 0.0205 0.0040 0.0456 -0.0173 -0.0135 -0.0659 -0.0647 -0.3386 -0.0903 -1.1739 18 FE2 2py 0.0101 -0.0363 0.0913 0.0943 0.0622 0.2442 0.0968 0.4750 1.2704 1.2439 19 FE2 2py -0.3560 0.0090 -0.2105 0.0849 0.0256 -0.1303 0.1293 0.1753 -0.1066 0.3775 20 FE2 3d2- -0.0428 0.0060 -0.0310 -0.0467 -0.0354 -0.0434 0.0535 0.0103 0.0354 0.0612 21 FE2 3d2- 0.1480 -0.0126 0.1013 0.1115 0.0905 0.0884 -0.2015 -0.2115 -0.2341 -0.1583 22 FE2 3d2- -0.1593 -0.0550 0.1082 -0.6123 -0.3281 0.3669 0.3033 0.4321 -0.2615 -0.4797 23 FE2 3d1- -0.0031 0.0084 0.0601 0.0052 -0.0048 -0.0655 -0.0294 -0.0430 0.0003 -0.0172 24 FE2 3d1- -0.0245 -0.0326 -0.1717 0.0265 0.0404 0.2691 0.1338 0.3919 0.2008 0.0577 25 FE2 3d1- -0.1352 -0.0211 0.4666 -0.2751 -0.1634 0.1301 0.0468 -0.0098 0.6776 0.3311 26 FE2 4f3- -0.0012 0.0089 0.0003 0.0003 -0.0004 0.0015 0.0000 -0.0001 0.0003 0.0009 27 FE2 4f2- 0.0002 0.0009 -0.0023 0.0006 -0.0007 -0.0057 0.0030 0.0115 0.0133 0.0129 28 FE2 4f1- -0.0034 0.0001 0.0001 -0.0007 -0.0008 -0.0042 -0.0009 -0.0147 -0.0011 -0.0019 29 H23 1s -0.4239 -0.0085 -0.7820 -0.5164 -0.2368 0.0861 0.4155 0.4301 0.0466 -0.1690 30 H23 1s 0.6974 -0.0577 1.5478 1.1311 0.6394 0.4696 -0.9257 1.2694 0.1079 -0.3156 31 O1 2py 0.0479 -0.6797 0.0599 -0.0821 0.1392 0.6657 -0.0348 -0.1402 -0.0010 -0.0086 32 O1 2py -0.0535 0.9393 -0.0510 0.0891 -0.2068 -1.0832 0.0561 0.1264 -0.0081 0.0208 33 O1 2py 0.0760 -0.5864 0.3854 0.2597 0.0402 0.1776 -0.4027 -0.5560 -0.0345 0.0089 34 O1 3d2- 0.0126 0.0216 0.0027 0.0235 -0.0090 -0.0735 -0.0014 -0.0067 -0.0051 -0.1291 35 O1 3d1- -0.0015 0.0023 0.0108 -0.0143 0.0049 0.0033 -0.0002 -0.0011 -0.0230 -0.4329 36 O23 1s 0.0383 0.0356 0.0623 0.0289 -0.0113 -0.1968 -0.0215 -0.1307 0.0102 0.1828 37 O23 1s -0.2829 0.0097 -0.2364 -0.1789 -0.0689 -0.0795 -0.0124 -0.3585 0.0110 0.5303 38 O23 2px -0.1158 -0.8880 -0.1623 -0.1880 -0.0352 -0.9089 0.0912 -0.4851 -0.0552 0.1238 39 O23 2px -0.0629 1.1166 -0.0731 0.0961 0.0635 1.6181 -0.0146 1.2430 0.1352 -0.3119 40 O23 2px 0.2938 -0.9696 0.0721 0.2686 -0.1655 -0.0200 0.0686 0.6674 0.0499 -0.1432 41 O23 2py -0.2706 0.5063 -0.2555 -0.2423 -0.1671 0.3176 0.0144 -1.1802 -0.0985 0.1984 42 O23 2py 0.0124 -0.7265 -0.1094 0.0547 0.1299 -0.0925 0.1698 2.4900 0.2236 -0.4924 43 O23 2py 0.4056 0.4353 0.9208 0.6635 0.5599 0.6799 -0.5418 -0.0474 -0.0197 -0.2831 44 O23 2pz -0.1922 -0.0099 -0.0355 0.1335 0.0445 -0.0041 0.2253 -0.1395 1.3914 0.0347 45 O23 2pz 0.1030 -0.0032 -0.2104 -0.4695 -0.1590 0.0447 -0.4194 0.2609 -2.7253 -0.5238 46 O23 2pz -0.5411 0.0158 1.0180 -0.2031 -0.2637 -0.0598 0.4536 -0.1864 0.7981 -1.1412 47 O23 3d2- -0.0224 -0.0071 -0.0760 -0.0326 -0.0064 -0.0095 0.0469 0.1103 0.0075 0.0884 48 O23 3d1- 0.0480 0.0017 0.0652 0.0433 0.0047 -0.0075 -0.0065 -0.0288 0.1737 -0.5293 49 O23 3d0 0.0530 -0.0044 0.1000 0.0647 0.0358 0.0252 -0.0592 -0.0961 -0.0064 0.3185 50 O23 3d1+ 0.0384 0.0065 0.0269 0.0253 0.0287 -0.0111 0.0034 -0.0159 0.1242 0.0217 51 O23 3d2+ 0.0269 -0.0068 0.0502 0.0309 0.0219 -0.0860 -0.0229 -0.0699 -0.0107 -0.0979 52 N12 1s -0.0099 0.0016 -0.0029 0.0163 0.0039 -0.0168 0.0094 -0.0207 -0.0115 0.0023 53 N12 2px 0.0971 -0.1942 -0.3893 0.9662 -0.5249 0.1601 -0.1073 -0.0500 -0.0469 -0.0197 54 N12 2px -0.0477 0.2314 0.6394 -0.7534 0.3574 -0.3212 -0.0089 -0.0620 -0.1694 0.0000 55 N12 2py 0.1569 0.1045 -0.0919 -0.2992 0.6302 -0.0309 -0.7487 0.0670 0.1515 0.0114 56 N12 2py 0.0112 -0.0905 0.2844 0.5098 -0.4086 -0.0737 0.7079 -0.2623 -0.1964 0.0019 57 N12 2pz 0.1393 0.0161 0.7602 -0.2865 -0.3449 0.0600 0.7021 0.0263 -0.0602 0.0016 58 N12 2pz 0.0872 -0.0384 -0.5870 0.5490 0.4545 0.1310 -0.6251 -0.0767 -0.2858 -0.0786 59 N3 2py -0.0802 -0.0732 0.1730 -0.2778 -0.6642 -0.0242 -0.5701 0.0946 0.1348 0.0201 60 N3 2py 0.0865 0.0570 -0.3197 0.3650 0.5846 0.1505 0.5805 -0.0945 0.0327 0.0041 61 N45 1s 0.0146 0.0031 0.0085 -0.0001 -0.0012 -0.0176 -0.0088 -0.0200 0.0060 -0.0012 62 N45 2px 0.1148 0.0511 0.0885 -0.0172 -0.2887 0.1103 -0.0801 -0.0137 0.0350 0.0430 63 N45 2px 0.0285 0.0498 -0.0774 0.2246 0.3654 -0.2896 -0.0098 -0.1337 0.1522 0.1300 64 N45 2py -0.8314 -0.0670 0.3415 0.1950 0.2718 0.0484 -0.0758 0.0852 -0.1029 0.0506 65 N45 2py 0.8889 0.0340 -0.2413 -0.1910 -0.2614 -0.1349 -0.0256 -0.2620 0.1067 -0.0690 66 N45 2pz -0.7117 -0.0057 0.4439 0.1663 0.0730 -0.0734 -0.1678 -0.0308 -0.0455 -0.0561 67 N45 2pz 0.4928 0.0288 -0.6371 -0.0629 -0.0290 -0.1044 0.1894 0.0924 -0.2836 -0.0354 68 N6 2py -0.2905 0.0300 0.0200 0.2933 -0.0199 -0.0029 -0.0291 0.0563 -0.0732 -0.0054 69 N6 2py 0.2438 -0.0091 0.0080 -0.4621 -0.0685 0.1341 0.0562 -0.0214 -0.0870 -0.1608 Orbital 51 52 53 Energy 2.2361 2.2503 2.2780 1 FE1 2py -0.0014 -0.0079 0.0010 2 FE1 2py -0.0113 -0.0623 0.0080 3 FE1 2py 0.0174 0.0706 -0.0067 4 FE1 2py -0.1180 0.0319 -0.0866 5 FE1 2py -0.0340 0.0084 -0.0194 6 FE1 3d2- -0.0153 0.0100 0.0067 7 FE1 3d2- 0.0587 -0.0488 -0.0094 8 FE1 3d2- 0.1007 -0.1010 -0.0126 9 FE1 3d1- 0.0240 -0.0365 -0.0080 10 FE1 3d1- -0.0313 0.0629 0.0323 11 FE1 3d1- 0.1224 -0.1462 0.0502 12 FE1 4f3- -0.0040 -0.0031 0.0049 13 FE1 4f2- 0.0068 -0.0077 0.0003 14 FE1 4f1- 0.0028 -0.0031 0.0016 15 FE2 2py 0.0062 0.0027 0.0152 16 FE2 2py 0.0498 0.0226 0.1223 17 FE2 2py -0.0604 -0.0335 -0.1556 18 FE2 2py 0.0020 0.1578 0.1488 19 FE2 2py -0.0043 0.0545 0.0398 20 FE2 3d2- -0.0104 0.0163 0.0057 21 FE2 3d2- 0.0441 -0.0687 -0.0139 22 FE2 3d2- 0.0775 -0.1587 -0.0515 23 FE2 3d1- -0.0240 0.0272 -0.0014 24 FE2 3d1- 0.0417 -0.0357 0.0012 25 FE2 3d1- -0.0717 0.1557 0.0489 26 FE2 4f3- -0.0050 -0.0036 -0.0047 27 FE2 4f2- -0.0065 0.0104 0.0011 28 FE2 4f1- 0.0025 -0.0045 0.0002 29 H23 1s 0.0145 -0.0196 -0.0323 30 H23 1s 0.2617 -0.3882 -0.0680 31 O1 2py 0.0088 0.0113 -0.0038 32 O1 2py 0.0127 -0.0354 0.0121 33 O1 2py -0.1529 0.0116 0.0050 34 O1 3d2- 0.8047 -0.1050 -0.0668 35 O1 3d1- 0.0176 -0.0178 0.5958 36 O23 1s -0.7736 1.1098 0.0466 37 O23 1s -1.1646 1.6950 0.1233 38 O23 2px 0.0324 -0.0163 0.0252 39 O23 2px -0.0122 0.0253 -0.0593 40 O23 2px -0.0039 -0.3524 -0.0250 41 O23 2py 0.0251 -0.0431 0.0380 42 O23 2py 0.0020 -0.0215 -0.0938 43 O23 2py 0.2577 -0.1903 -0.0671 44 O23 2pz 0.0069 -0.0042 0.0061 45 O23 2pz -0.0353 -0.0243 -0.0568 46 O23 2pz -0.0414 -0.0919 -0.0845 47 O23 3d2- -0.0821 -0.8893 0.0502 48 O23 3d1- -0.0468 -0.0725 -0.5808 49 O23 3d0 0.3402 -0.5161 0.0887 50 O23 3d1+ 0.0414 0.0525 0.9559 51 O23 3d2+ -0.6495 -0.7644 0.0100 52 N12 1s 0.0008 -0.0009 0.0001 53 N12 2px -0.0101 -0.0096 0.0287 54 N12 2px 0.0046 0.0461 -0.0407 55 N12 2py 0.0157 -0.0108 -0.0154 56 N12 2py -0.0307 0.0126 0.0273 57 N12 2pz 0.0163 -0.0257 0.0021 58 N12 2pz -0.0668 0.0958 -0.0235 59 N3 2py -0.0010 -0.0092 0.0214 60 N3 2py 0.0330 0.0026 -0.0498 61 N45 1s 0.0012 -0.0020 0.0002 62 N45 2px -0.0082 -0.0101 -0.0219 63 N45 2px 0.0120 0.0654 0.0669 64 N45 2py 0.0197 -0.0080 0.0260 65 N45 2py -0.0362 0.0024 -0.0428 66 N45 2pz -0.0186 0.0219 -0.0101 67 N45 2pz 0.0513 -0.0872 -0.0074 68 N6 2py -0.0044 -0.0105 -0.0160 69 N6 2py 0.0316 -0.0125 0.0089 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud -0.122502 0.015007 1829 u2du20 2du0 0.052419 0.002748 1858 u2du20 udud 0.586310 0.343759 1860 u2du20 uudd 0.205861 0.042379 1869 u2du20 0du2 -0.059306 0.003517 2062 2uud20 udud -0.070442 0.004962 2113 u2ud20 udud 0.338683 0.114706 2115 u2ud20 uudd 0.118959 0.014151 2470 uud220 udud -0.386257 0.149195 2472 uud220 uudd -0.135629 0.018395 3114 u2dudu d2u0 0.144464 0.020870 3116 u2dudu u2d0 -0.083401 0.006956 3289 u2uddu d2u0 0.083307 0.006940 3534 uud2du d2u0 -0.095132 0.009050 3536 uud2du u2d0 0.054920 0.003016 4480 2uuu20 ddud 0.050203 0.002520 4502 u2uu20 ddud -0.240902 0.058034 4505 u2uu20 dudd -0.086013 0.007398 4506 u2uu20 uddd -0.196213 0.038499 4546 uuu220 ddud -0.138125 0.019079 4550 uuu220 uddd -0.112501 0.012656 4686 u22u0d udud -0.056470 0.003189 5120 u2duud d2u0 -0.083420 0.006959 5124 u2duuu d2d0 0.068123 0.004641 5732 uud2ud d2u0 0.055032 0.003029 5936 u2uudd d2u0 -0.068108 0.004639 5940 u2uudu d2d0 0.055594 0.003091 7132 u2du02 udud -0.077756 0.006046 7744 uud202 udud 0.051256 0.002627 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 17128.8421841.03 Integral section 0.00 0.00 Orbital transfm. 17.57 17.69 3-part. density 1156.10 1156.29 Integral section 0.96 1.87 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .54E+09 .16E+09 CPU sec: 1370.5 1310.1 2680.7 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .34E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .15E+06 .12E+03 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .10E+10 .16E+09 CPU sec: 1388.3 1286.3 2674.6 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .35E+07 .62E+06 CPU sec: 3.0 2.3 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+03 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+03 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .13E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 31. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.2 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.2 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2762.1 2598.9 5361.0 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917316 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007790-0.052098-0.014593-0.169835-0.149198-0.074544-0.246609-0.754183-1.468850 0.012379 2 -0.008181-0.052276-0.014782-0.169877-0.149456-0.074763-0.247129-0.754525-1.470989 0.003276 3 -0.008180-0.052262-0.014780-0.169898-0.149415-0.074760-0.247120-0.754468-1.470884 0.000717 4 -0.008190-0.052248-0.014774-0.169920-0.149397-0.074758-0.247102-0.754442-1.470832 0.000589 5 -0.008190-0.052252-0.014776-0.169915-0.149406-0.074759-0.247106-0.754455-1.470860 0.000050 6 -0.008190-0.052253-0.014776-0.169914-0.149406-0.074759-0.247106-0.754454-1.470856 0.000012 7 -0.008190-0.052253-0.014776-0.169913-0.149406-0.074759-0.247106-0.754455-1.470857 0.000003 8 -0.008190-0.052253-0.014776-0.169914-0.149406-0.074759-0.247106-0.754455-1.470857 0.000001 9 -0.008190-0.052253-0.014776-0.169914-0.149406-0.074759-0.247106-0.754455-1.470857 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00283236 -0.00535721 -0.00818956 VJTIP -0.00958016 -0.00407118 -0.01365133 VJTIM -0.00694988 -0.03165161 -0.03860150 ATVX -0.01027444 -0.00450112 -0.01477556 AIVX -0.10419887 -0.06571467 -0.16991354 VJAIP -0.04193673 -0.03784595 -0.07978267 VJAIM -0.03574538 -0.03387801 -0.06962339 BVATP -0.01468383 -0.00546697 -0.02015080 BVATM -0.01771119 -0.03689676 -0.05460796 BJATP -0.07897355 -0.03669245 -0.11566599 BJATM -0.08340670 -0.04803344 -0.13144014 BJAIP -0.30868930 -0.18035604 -0.48904534 BJAIM -0.12658542 -0.13882387 -0.26540929 Summed: -0.84156781 -0.62928927 -1.47085708 Reference energy: -303.5142382591 E2 (Non-variational): -1.4708570819 Shift correction: -0.0266597267 E2 (Variational): -1.4975168086 Total energy: -305.0117550677 Residual norm: 0.0000000956 Reference weight: 0.73180 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0895343169 One Inactive Excited: -0.4252092421 Two Inactive Excited: -0.9561135229 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.01715090 -0.00001496 0.00000170 0.00000000 VJTU 1 Mu1.0002 In1.007 0.05766190 0.00003773 -0.00001187 0.00000000 VJTU 1 Mu1.0003 In1.007 0.11830334 -0.00002537 0.00001543 0.00000000 VJTU 1 Mu1.0004 In1.007 0.15712959 -0.00016247 0.00013713 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.18422668 -0.00003551 0.00003386 0.00000000 VJTU 1 Mu1.0006 In1.007 0.23489152 -0.00001368 0.00001865 0.00000000 VJTU 1 Mu1.0007 In1.007 0.23912507 0.00001917 -0.00001450 0.00000000 VJTU 1 Mu1.0008 In1.007 0.25053546 0.00000392 -0.00000269 0.00000000 VJTU 1 Mu1.0009 In1.007 0.26422014 0.00001784 -0.00000693 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26997640 0.00003440 0.00001478 0.00000000 VJTU 1 Mu1.0011 In1.007 0.28394358 0.00005786 -0.00008684 -0.00000001 VJTU 1 Mu1.0012 In1.007 0.28881441 0.00021697 -0.00023552 -0.00000005 VJTU 1 Mu1.0013 In1.007 0.29295208 0.00006144 -0.00007183 0.00000000 VJTU 1 Mu1.0014 In1.007 0.29440221 -0.00005968 0.00005429 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.00646029 0.00000935 0.00000040 0.00000000 VJTU 1 Mu1.0002 In1.008 0.03405071 0.00003679 -0.00000719 0.00000000 VJTU 1 Mu1.0003 In1.008 0.09469215 -0.00000877 0.00000517 0.00000000 VJTU 1 Mu1.0004 In1.008 0.13351839 -0.00013627 0.00011692 -0.00000002 VJTU 1 Mu1.0005 In1.008 0.16061549 -0.00003219 0.00003494 0.00000000 VJTU 1 Mu1.0006 In1.008 0.21128032 -0.00001657 0.00002426 0.00000000 VJTU 1 Mu1.0007 In1.008 0.21551388 0.00003077 -0.00003361 0.00000000 VJTU 1 Mu1.0008 In1.008 0.22692427 0.00002777 -0.00001607 0.00000000 VJTU 1 Mu1.0009 In1.008 0.24060895 -0.00000617 0.00000228 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24636521 -0.00007934 0.00006098 0.00000000 VJTU 1 Mu1.0011 In1.008 0.26033239 -0.00000871 0.00001512 0.00000000 VJTU 1 Mu1.0012 In1.008 0.26520322 0.00010889 -0.00009170 -0.00000001 VJTU 1 Mu1.0013 In1.008 0.26934089 0.00002419 -0.00000692 0.00000000 VJTU 1 Mu1.0014 In1.008 0.27079102 -0.00004941 0.00002371 0.00000000 VJTU 1 Mu1.0015 In1.008 0.28066835 0.00002226 -0.00002285 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29460110 0.00004528 -0.00006890 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29695604 -0.00012090 0.00024438 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.56800315 0.00005899 0.00006900 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.52749214 -0.00022440 -0.00026285 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.46685071 0.00013628 0.00019134 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.42802446 0.00080738 0.00103633 0.00000084 VJTU 1 Mu1.0005 In1.009 -0.40092736 0.00021809 0.00026051 0.00000006 VJTU 1 Mu1.0006 In1.009 -0.35026253 0.00001253 0.00008682 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.34602898 -0.00003608 -0.00021225 0.00000001 VJTU 1 Mu1.0008 In1.009 -0.33461859 -0.00007298 -0.00004922 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32093391 0.00000262 0.00000435 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31517765 0.00005233 0.00005558 0.00000000 VJTU 1 Mu1.0011 In1.009 -0.30121047 0.00001995 0.00007560 0.00000000 VJTU 1 Mu1.0012 In1.009 -0.29633964 -0.00051874 -0.00036812 0.00000019 VJTU 1 Mu1.0013 In1.009 -0.29220197 -0.00019274 -0.00029731 0.00000006 VJTU 1 Mu1.0014 In1.009 -0.29075184 0.00030356 0.00039243 0.00000012 VJTU 1 Mu1.0015 In1.009 -0.28087451 0.00006269 0.00005970 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.26694175 0.00001577 -0.00000692 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26458681 0.00011433 0.00013599 0.00000002 VJTU 1 Mu1.0018 In1.009 -0.25570519 -0.00005043 0.00006743 0.00000000 VJTU 1 Mu1.0019 In1.009 -0.25183000 -0.00009789 -0.00010979 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24005087 -0.00005876 -0.00006687 0.00000000 VJTU 1 Mu1.0021 In1.009 -0.23716683 -0.00004026 0.00002942 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23504320 0.00012662 -0.00002502 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23399285 -0.00005686 0.00001111 0.00000000 VJTU 1 Mu1.0024 In1.009 -0.23066280 -0.00000376 0.00001588 0.00000000 VJTU 1 Mu1.0025 In1.009 -0.22951066 0.00018149 -0.00006307 -0.00000001 VJTU 1 Mu1.0026 In1.009 -0.22200311 -0.00062231 -0.00014192 0.00000009 VJTU 1 Mu1.0027 In1.009 -0.20457425 -0.00002357 -0.00003151 0.00000000 VJTU 1 Mu1.0028 In1.009 -0.20095207 -0.00041848 -0.00026047 0.00000011 VJTU 1 Mu1.0029 In1.009 -0.19610030 0.00005486 0.00007624 0.00000000 VJTU 1 Mu1.0030 In1.009 -0.19553350 0.00001219 0.00001585 0.00000000 VJTU 1 Mu1.0031 In1.009 -0.19258196 0.00000503 0.00001102 0.00000000 VJTU 1 Mu1.0032 In1.009 -0.18851968 -0.00007804 -0.00007933 0.00000001 VJTU 1 Mu1.0033 In1.009 -0.18471357 -0.00006960 -0.00005185 0.00000000 VJTU 1 Mu1.0034 In1.009 -0.18303885 -0.00004899 -0.00008733 0.00000000 VJTU 1 Mu1.0035 In1.009 -0.17422751 0.00000090 -0.00001893 0.00000000 VJTU 1 Mu1.0036 In1.009 -0.17344852 -0.00000235 -0.00000254 0.00000000 VJTU 1 Mu1.0037 In1.009 -0.15183585 0.00002056 0.00002346 0.00000000 VJTU 1 Mu1.0038 In1.009 -0.14984656 0.00002804 0.00003356 0.00000000 VJTU 1 Mu1.0039 In1.009 -0.14652166 -0.00014001 -0.00006995 0.00000001 VJTU 1 Mu1.0040 In1.009 -0.14495973 -0.00002732 -0.00003271 0.00000000 VJTU 1 Mu1.0041 In1.009 -0.14422986 0.00002096 0.00002302 0.00000000 VJTU 1 Mu1.0042 In1.009 -0.14323893 0.00008008 0.00010354 0.00000001 VJTU 1 Mu1.0043 In1.009 -0.14126404 0.00014569 0.00012337 0.00000002 VJTU 1 Mu1.0044 In1.009 -0.12540072 -0.00005185 -0.00002193 0.00000000 VJTU 1 Mu1.0045 In1.009 -0.11924454 -0.00008692 -0.00006492 0.00000001 VJTU 1 Mu1.0046 In1.009 -0.10223144 -0.00004705 -0.00003123 0.00000000 VJTU 1 Mu1.0047 In1.009 -0.10131739 0.00003046 0.00001818 0.00000000 VJTU 1 Mu1.0048 In1.009 -0.09728747 -0.00015086 -0.00005574 0.00000001 VJTU 1 Mu1.0049 In1.009 -0.09582487 0.00015298 0.00010921 0.00000002 VJTU 1 Mu1.0050 In1.009 -0.09441185 -0.00004661 -0.00003585 0.00000000 VJTU 1 Mu1.0051 In1.009 -0.08735745 0.00008483 0.00004786 0.00000000 VJTU 1 Mu1.0052 In1.009 -0.07824554 -0.00002946 -0.00000608 0.00000000 VJTU 1 Mu1.0053 In1.009 -0.07709773 -0.00002057 -0.00000965 0.00000000 VJTU 1 Mu1.0054 In1.009 -0.07554926 -0.00025039 -0.00010570 0.00000003 VJTU 1 Mu1.0055 In1.009 -0.07157709 -0.00014211 -0.00005196 0.00000001 VJTU 1 Mu1.0056 In1.009 -0.05815870 0.00023175 0.00008339 0.00000002 VJTU 1 Mu1.0057 In1.009 -0.04742913 0.00000052 0.00001235 0.00000000 VJTU 1 Mu1.0058 In1.009 -0.04237375 0.00014026 0.00003339 0.00000000 VJTU 1 Mu1.0059 In1.009 -0.04047866 -0.00009820 -0.00001542 0.00000000 VJTU 1 Mu1.0060 In1.009 -0.03546373 -0.00009155 -0.00002120 0.00000000 VJTU 1 Mu1.0061 In1.009 -0.02940648 -0.00005634 -0.00001625 0.00000000 VJTU 1 Mu1.0062 In1.009 -0.02703527 -0.00006415 -0.00001148 0.00000000 VJTU 1 Mu1.0063 In1.009 -0.02591666 0.00001372 0.00000733 0.00000000 VJTU 1 Mu1.0064 In1.009 -0.02132545 -0.00002434 -0.00000459 0.00000000 VJTU 1 Mu1.0065 In1.009 -0.02043682 0.00018791 0.00002551 0.00000000 VJTU 1 Mu1.0066 In1.009 -0.01313056 -0.00011113 -0.00000794 0.00000000 VJTU 1 Mu1.0067 In1.009 -0.00922966 0.00020682 0.00001121 0.00000000 VJTU 1 Mu1.0068 In1.009 -0.00355722 0.00001208 -0.00000113 0.00000000 VJTU 1 Mu1.0069 In1.009 0.01041537 -0.00012251 0.00001031 0.00000000 VJTU 1 Mu1.0070 In1.009 0.01432223 -0.00005334 -0.00000249 0.00000000 VJTU 1 Mu1.0071 In1.009 0.01619989 0.00029418 -0.00002249 -0.00000001 VJTU 1 Mu1.0072 In1.009 0.02004543 0.00002148 -0.00001019 0.00000000 VJTU 1 Mu1.0073 In1.009 0.02335144 -0.00001727 0.00000534 0.00000000 VJTU 1 Mu1.0074 In1.009 0.02407803 -0.00010332 0.00001067 0.00000000 VJTU 1 Mu1.0075 In1.009 0.02806458 -0.00003791 0.00000357 0.00000000 VJTU 1 Mu1.0076 In1.009 0.02884528 -0.00007530 0.00001251 0.00000000 VJTU 1 Mu1.0077 In1.009 0.03158896 0.00015616 -0.00002668 0.00000000 VJTU 1 Mu1.0078 In1.009 0.03542318 -0.00035479 0.00005826 -0.00000002 VJTU 1 Mu1.0079 In1.009 0.03630694 -0.00014891 0.00002241 0.00000000 VJTU 1 Mu1.0080 In1.009 0.03895613 0.00024750 -0.00001242 0.00000000 VJTU 1 Mu1.0081 In1.009 0.04937098 -0.00021961 0.00000125 0.00000000 VJTU 1 Mu1.0082 In1.009 0.05047071 -0.00000200 -0.00000466 0.00000000 VJTU 1 Mu1.0083 In1.009 0.05318485 0.00007074 -0.00001729 0.00000000 VJTU 1 Mu1.0084 In1.009 0.06553434 -0.00010475 0.00006080 -0.00000001 VJTU 1 Mu1.0085 In1.009 0.06965066 -0.00036474 0.00017645 -0.00000006 VJTU 1 Mu1.0086 In1.009 0.06985657 0.00000747 0.00003763 0.00000000 VJTU 1 Mu1.0087 In1.009 0.07299814 0.00006624 -0.00003168 0.00000000 VJTU 1 Mu1.0088 In1.009 0.07431504 0.00018397 -0.00008167 -0.00000002 VJTU 1 Mu1.0089 In1.009 0.07733524 0.00000522 0.00000546 0.00000000 VJTU 1 Mu1.0090 In1.009 0.08787582 0.00002772 -0.00000299 0.00000000 VJTU 1 Mu1.0091 In1.009 0.09539881 0.00009225 -0.00006290 -0.00000001 VJTU 1 Mu1.0092 In1.009 0.09840707 -0.00009757 0.00005914 -0.00000001 VJTU 1 Mu1.0093 In1.009 0.10298711 0.00003951 -0.00002916 0.00000000 VJTU 1 Mu1.0094 In1.009 0.11098738 -0.00004520 0.00003921 0.00000000 VJTU 1 Mu1.0095 In1.009 0.12524145 -0.00011548 0.00009336 -0.00000001 VJTU 1 Mu1.0096 In1.009 0.12740131 -0.00000037 0.00000089 0.00000000 VJTU 1 Mu1.0097 In1.009 0.12965562 0.00006407 -0.00005104 0.00000000 VJTU 1 Mu1.0098 In1.009 0.14192713 -0.00001941 -0.00001286 0.00000000 VJTU 1 Mu1.0099 In1.009 0.14687158 -0.00015381 0.00011808 -0.00000002 VJTU 1 Mu1.0100 In1.009 0.16368020 0.00000362 -0.00000854 0.00000000 VJTU 1 Mu1.0101 In1.009 0.16624860 0.00000006 0.00001056 0.00000000 VJTU 1 Mu1.0102 In1.009 0.17081619 0.00000433 0.00001192 0.00000000 VJTU 1 Mu1.0103 In1.009 0.17609091 -0.00003674 0.00003819 0.00000000 VJTU 1 Mu1.0104 In1.009 0.17719637 -0.00007730 0.00005760 0.00000000 VJTU 1 Mu1.0105 In1.009 0.17762525 0.00012451 -0.00013525 -0.00000002 VJTU 1 Mu1.0106 In1.009 0.18016788 0.00006697 -0.00004984 0.00000000 VJTU 1 Mu1.0107 In1.009 0.18320205 -0.00004196 0.00004266 0.00000000 VJTU 1 Mu1.0108 In1.009 0.18436457 -0.00008973 0.00008576 -0.00000001 VJTU 1 Mu1.0109 In1.009 0.18708028 0.00005257 -0.00005158 0.00000000 VJTU 1 Mu1.0110 In1.009 0.18825000 0.00002398 -0.00001053 0.00000000 VJTU 1 Mu1.0111 In1.009 0.19483646 -0.00009188 0.00011757 -0.00000001 VJTU 1 Mu1.0112 In1.009 0.19548542 -0.00004407 0.00005403 0.00000000 VJTU 1 Mu1.0113 In1.009 0.20037254 -0.00004826 0.00006604 0.00000000 VJTU 1 Mu1.0114 In1.009 0.20423744 -0.00005327 0.00006997 0.00000000 VJTU 1 Mu1.0115 In1.009 0.21077394 0.00017788 -0.00013093 -0.00000002 VJTU 1 Mu1.0116 In1.009 0.21225620 -0.00010173 0.00008432 -0.00000001 VJTU 1 Mu1.0117 In1.009 0.22057764 0.00006779 -0.00006485 0.00000000 VJTU 1 Mu1.0118 In1.009 0.22567560 -0.00002311 0.00002496 0.00000000 VJTU 1 Mu1.0119 In1.009 0.22967571 0.00009867 -0.00008413 -0.00000001 VJTU 1 Mu1.0120 In1.009 0.23449555 -0.00004963 0.00008365 0.00000000 VJTU 1 Mu1.0121 In1.009 0.23611918 -0.00003945 -0.00000193 0.00000000 VJTU 1 Mu1.0122 In1.009 0.23971475 0.00001398 0.00000910 0.00000000 VJTU 1 Mu1.0123 In1.009 0.24272041 0.00004139 -0.00001566 0.00000000 VJTU 1 Mu1.0124 In1.009 0.24554288 0.00000941 -0.00002393 0.00000000 VJTU 1 Mu1.0125 In1.009 0.24642159 0.00004160 -0.00006941 0.00000000 VJTU 1 Mu1.0126 In1.009 0.24831260 -0.00000452 0.00004436 0.00000000 VJTU 1 Mu1.0127 In1.009 0.25569972 -0.00011919 0.00012016 -0.00000001 VJTU 1 Mu1.0128 In1.009 0.26068364 0.00010483 -0.00014259 -0.00000001 VJTU 1 Mu1.0129 In1.009 0.26306842 -0.00006432 0.00002385 0.00000000 VJTU 1 Mu1.0130 In1.009 0.27295000 -0.00011946 0.00013549 -0.00000002 VJTU 1 Mu1.0131 In1.009 0.27909930 -0.00004829 0.00007960 0.00000000 VJTU 1 Mu1.0132 In1.009 0.28096158 -0.00004347 0.00003584 0.00000000 VJTU 1 Mu1.0133 In1.009 0.28505937 0.00002722 -0.00005277 0.00000000 VJTU 1 Mu1.0134 In1.009 0.28585367 -0.00011395 0.00014243 -0.00000002 VJTU 1 Mu1.0135 In1.009 0.29260831 -0.00002997 0.00003884 0.00000000 VJTU 1 Mu1.0136 In1.009 0.29456452 -0.00011383 0.00017253 -0.00000002 VJTU 1 Mu1.0001 In1.010 -0.64606904 -0.00004295 -0.00004474 0.00000000 VJTU 1 Mu1.0002 In1.010 -0.60555804 0.00019108 0.00023065 0.00000004 VJTU 1 Mu1.0003 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0.04527684 0.00056978 -0.00015339 -0.00000009 VJTIP 2 Mu2.0008 In2.006 In1.011 0.12574764 0.00013710 -0.00008629 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.011 0.18767279 0.00057805 -0.00040397 -0.00000023 VJTIP 2 Mu2.0010 In2.006 In1.011 0.20677809 -0.00029029 0.00021660 -0.00000006 VJTIP 2 Mu2.0011 In2.006 In1.011 0.28398853 -0.00008926 -0.00012607 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.50657206 0.00008605 0.00015446 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.012 -0.45792501 -0.00035415 -0.00050682 0.00000018 VJTIP 2 Mu2.0003 In2.006 In1.012 -0.41328754 0.00022236 0.00024891 0.00000006 VJTIP 2 Mu2.0004 In2.006 In1.012 -0.36350330 -0.00038367 -0.00051983 0.00000020 VJTIP 2 Mu2.0005 In2.006 In1.012 -0.29712681 -0.00037269 -0.00043415 0.00000016 VJTIP 2 Mu2.0006 In2.006 In1.012 -0.24886408 0.00048353 0.00051348 0.00000025 VJTIP 2 Mu2.0007 In2.006 In1.012 -0.02365353 0.00017318 0.00002767 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.012 0.05681726 0.00032621 -0.00011588 -0.00000004 VJTIP 2 Mu2.0009 In2.006 In1.012 0.11874242 0.00116935 -0.00081792 -0.00000096 VJTIP 2 Mu2.0010 In2.006 In1.012 0.13784772 -0.00053447 0.00046968 -0.00000025 VJTIP 2 Mu2.0011 In2.006 In1.012 0.21505816 -0.00000002 0.00006038 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 0.26099811 0.00028580 -0.00035533 -0.00000010 VJTIP 2 Mu2.0013 In2.006 In1.012 0.28645996 0.00266780 -0.00337864 -0.00000901 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.51739232 0.00030010 0.00040277 0.00000012 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.46874528 -0.00068565 -0.00100220 0.00000069 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.42410781 -0.00008859 -0.00008424 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.37432356 0.00054575 0.00069566 0.00000038 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.30794708 0.00082210 0.00111070 0.00000091 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.25968435 -0.00026580 -0.00029665 0.00000008 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.03447380 -0.00025060 -0.00005628 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.013 0.04599700 0.00014769 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In1.014 0.01448756 -0.00017049 0.00001135 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.07641272 -0.00022376 0.00005483 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09551802 0.00010543 0.00011678 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.17272846 0.00004429 0.00003894 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21866841 0.00016935 -0.00026140 -0.00000004 VJTIP 2 Mu2.0013 In2.006 In1.014 0.24413026 0.00165000 -0.00185054 -0.00000305 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27359549 -0.00028694 -0.00005631 0.00000002 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28290112 0.00011940 0.00000018 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56020519 -0.00023271 -0.00030979 0.00000007 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51155814 0.00011425 0.00011026 0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.46692067 -0.00013321 -0.00018475 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.41713643 -0.00037202 -0.00041861 0.00000016 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35075994 -0.00086287 -0.00123829 0.00000107 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30249721 0.00037634 0.00036648 0.00000014 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.07728666 -0.00062188 -0.00026547 0.00000017 VJTIP 2 Mu2.0008 In2.006 In1.015 0.00318413 0.00017961 -0.00000292 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.06510929 0.00013474 -0.00000351 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08421458 -0.00007089 -0.00004385 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.16142503 -0.00003455 0.00009145 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20736498 0.00008759 -0.00000913 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.015 0.23282682 0.00084519 -0.00110744 -0.00000094 VJTIP 2 Mu2.0014 In2.006 In1.015 0.26229206 -0.00007445 0.00016924 -0.00000001 VJTIP 2 Mu2.0015 In2.006 In1.015 0.27159769 -0.00000008 -0.00003677 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.58930153 -0.00029910 -0.00037263 0.00000011 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54065448 0.00039034 0.00042109 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.49601701 0.00036707 0.00044291 0.00000016 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.44623277 -0.00004801 -0.00006259 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.37985628 -0.00135875 -0.00189222 0.00000257 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33159355 0.00055020 0.00055327 0.00000030 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.10638300 -0.00000644 0.00001262 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.02591221 0.00038514 0.00005527 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.016 0.03601295 0.00070809 -0.00012191 -0.00000009 VJTIP 2 Mu2.0010 In2.006 In1.016 0.05511825 -0.00031664 0.00009565 -0.00000003 VJTIP 2 Mu2.0011 In2.006 In1.016 0.13232869 -0.00001163 0.00010196 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.17826864 0.00036064 -0.00028235 -0.00000010 VJTIP 2 Mu2.0013 In2.006 In1.016 0.20373049 0.00326844 -0.00371570 -0.00001214 VJTIP 2 Mu2.0014 In2.006 In1.016 0.23319572 -0.00047252 0.00041678 -0.00000020 VJTIP 2 Mu2.0015 In2.006 In1.016 0.24250135 0.00028042 -0.00029323 -0.00000008 VJTIP 2 Mu2.0016 In2.006 In1.016 0.29090463 -0.00003905 0.00000868 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60217564 0.00018811 0.00026435 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55352859 -0.00031651 -0.00028802 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.50889112 0.00063390 0.00079908 0.00000051 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.45910688 -0.00059389 -0.00083458 0.00000050 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.39273040 -0.00025580 -0.00030831 0.00000008 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.34446766 0.00072625 0.00096683 0.00000070 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.11925712 0.00106414 0.00069029 0.00000073 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.03878632 0.00014772 0.00003662 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.02313883 0.00048119 -0.00006987 -0.00000003 VJTIP 2 Mu2.0010 In2.006 In1.017 0.04224413 -0.00022553 0.00004860 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.11945457 0.00000745 -0.00019728 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.16539452 0.00030106 -0.00036042 -0.00000011 VJTIP 2 Mu2.0013 In2.006 In1.017 0.19085637 0.00291462 -0.00306509 -0.00000893 VJTIP 2 Mu2.0014 In2.006 In1.017 0.22032161 -0.00038160 0.00068743 -0.00000026 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22962724 0.00028961 -0.00042543 -0.00000012 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27803051 -0.00000304 0.00000058 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23136947 -0.00034352 0.00043738 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28001652 0.00121518 -0.00167829 -0.00000204 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20775828 0.00018216 -0.00021117 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25640532 -0.00054125 0.00072106 -0.00000039 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35378458 0.00015059 0.00018207 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30513753 -0.00081394 -0.00096715 0.00000079 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.26050006 0.00000694 -0.00003454 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.21071582 0.00054344 0.00059904 0.00000033 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14433933 0.00002207 0.00000601 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09607660 0.00033889 0.00019326 0.00000007 VJTIP 2 Mu2.0007 In2.007 In1.009 0.12913395 -0.00008314 -0.00001223 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.20960474 -0.00041871 0.00040709 -0.00000017 VJTIP 2 Mu2.0009 In2.007 In1.009 0.27152990 -0.00154310 0.00169508 -0.00000262 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29063519 0.00069944 -0.00079798 -0.00000056 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.43185047 0.00029427 0.00034730 0.00000010 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.38320342 -0.00115934 -0.00153324 0.00000178 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.33856595 0.00001875 0.00001171 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.28878171 -0.00059154 -0.00076352 0.00000045 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.22240522 0.00019716 0.00022832 0.00000005 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17414249 -0.00062480 -0.00052400 0.00000033 VJTIP 2 Mu2.0007 In2.007 In1.010 0.05106805 -0.00002181 0.00002373 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 0.13153885 -0.00035806 0.00023674 -0.00000008 VJTIP 2 Mu2.0009 In2.007 In1.010 0.19346400 -0.00119340 0.00098092 -0.00000117 VJTIP 2 Mu2.0010 In2.007 In1.010 0.21256930 0.00052596 -0.00039687 -0.00000021 VJTIP 2 Mu2.0011 In2.007 In1.010 0.28977974 -0.00002546 0.00035586 -0.00000001 VJTIP 2 Mu2.0001 In2.007 In1.011 -0.44572612 0.00008586 0.00011813 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.011 -0.39707908 -0.00016347 -0.00020188 0.00000003 VJTIP 2 Mu2.0003 In2.007 In1.011 -0.35244160 -0.00039124 -0.00050371 0.00000020 VJTIP 2 Mu2.0004 In2.007 In1.011 -0.30265736 0.00161770 0.00210772 0.00000341 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.23628088 0.00001432 0.00001219 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.18801815 -0.00028002 -0.00031674 0.00000009 VJTIP 2 Mu2.0007 In2.007 In1.011 0.03719240 -0.00057209 0.00011527 -0.00000007 VJTIP 2 Mu2.0008 In2.007 In1.011 0.11766320 0.00006257 -0.00005715 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17958835 0.00063210 -0.00060216 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0.20697372 -0.00004210 0.00014479 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25291367 -0.00013634 0.00021096 -0.00000003 VJTIP 2 Mu2.0013 In2.007 In1.012 0.27837552 -0.00092412 0.00104575 -0.00000097 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52547676 0.00016525 0.00028379 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47682972 -0.00043664 -0.00064892 0.00000028 VJTIP 2 Mu2.0003 In2.007 In1.013 -0.43219225 0.00032021 0.00035046 0.00000011 VJTIP 2 Mu2.0004 In2.007 In1.013 -0.38240800 -0.00094823 -0.00127631 0.00000121 VJTIP 2 Mu2.0005 In2.007 In1.013 -0.31603152 -0.00005726 -0.00011930 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.013 -0.26776879 0.00071300 0.00090631 0.00000065 VJTIP 2 Mu2.0007 In2.007 In1.013 -0.04255824 0.00039518 0.00011020 0.00000004 VJTIP 2 Mu2.0008 In2.007 In1.013 0.03791256 0.00023704 -0.00006256 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.013 0.09983771 0.00092943 -0.00058526 -0.00000054 VJTIP 2 Mu2.0010 In2.007 In1.013 0.11894301 -0.00043937 0.00044126 -0.00000019 VJTIP 2 Mu2.0011 In2.007 In1.013 0.19615345 -0.00003451 0.00026521 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.013 0.24209340 -0.00004090 0.00005739 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.013 0.26755525 -0.00008865 0.00006301 -0.00000001 VJTIP 2 Mu2.0014 In2.007 In1.013 0.29702049 0.00019068 0.00037000 0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.55698620 -0.00012364 -0.00009665 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50833915 0.00004510 0.00005085 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46370168 -0.00108262 -0.00154010 0.00000167 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41391744 0.00145410 0.00204783 0.00000298 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34754095 -0.00049400 -0.00083510 0.00000041 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29927822 -0.00040892 -0.00041273 0.00000017 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.07406767 -0.00142301 -0.00058825 0.00000084 VJTIP 2 Mu2.0008 In2.007 In1.014 0.00640312 -0.00004596 0.00000375 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.06832828 -0.00029688 0.00020945 -0.00000006 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08743358 0.00012253 -0.00004012 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16464402 -0.00004578 0.00030893 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.014 0.21058397 -0.00002761 0.00052876 -0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.014 0.23604582 -0.00030932 0.00014078 -0.00000004 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26551105 -0.00001966 0.00041540 -0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27481668 -0.00027377 0.00024001 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56828963 0.00031058 0.00039551 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51964258 -0.00085347 -0.00111532 0.00000095 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47500511 -0.00043907 -0.00061069 0.00000027 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42522087 0.00134208 0.00180743 0.00000243 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.35884438 0.00039656 0.00061716 0.00000024 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31058165 -0.00021035 -0.00020813 0.00000004 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.08537110 0.00048695 0.00021312 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.00490031 0.00001586 0.00000171 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.05702485 0.00050548 -0.00024550 -0.00000012 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07613014 -0.00025003 0.00013727 -0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.015 0.15334059 -0.00003624 0.00004370 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19928054 -0.00009438 -0.00022596 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.22474238 -0.00035621 0.00055278 -0.00000020 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25420762 0.00001168 -0.00004201 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26351325 -0.00046103 0.00049085 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59738597 0.00050182 0.00068134 0.00000034 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.54873892 -0.00042057 -0.00058160 0.00000024 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50410145 0.00059528 0.00089863 0.00000053 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45431721 -0.00011554 -0.00022423 0.00000003 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.38794072 0.00034839 0.00049072 0.00000017 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.33967799 -0.00058898 -0.00061306 0.00000036 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.11446744 -0.00058389 -0.00037058 0.00000022 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.03399665 -0.00023349 -0.00002312 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.02792851 0.00019196 -0.00011432 -0.00000002 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04703381 -0.00008619 0.00008954 -0.00000001 VJTIP 2 Mu2.0011 In2.007 In1.016 0.12424425 0.00003994 0.00012901 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.016 0.17018420 -0.00014872 0.00004824 -0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.016 0.19564605 -0.00149419 0.00158665 -0.00000237 VJTIP 2 Mu2.0014 In2.007 In1.016 0.22511128 0.00038188 -0.00027010 -0.00000010 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23441691 0.00029876 -0.00054292 -0.00000016 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28282018 -0.00029740 0.00048200 -0.00000014 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61026008 0.00017029 0.00019836 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56161303 -0.00038730 -0.00041099 0.00000016 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.51697556 -0.00051033 -0.00080606 0.00000041 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.46719132 0.00077386 0.00110545 0.00000086 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40081484 -0.00006695 -0.00010616 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35255210 -0.00101113 -0.00144055 0.00000146 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.12734156 -0.00153113 -0.00102515 0.00000157 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.04687076 -0.00014289 -0.00002702 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.017 0.01505439 0.00011631 -0.00003142 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03415969 -0.00005661 0.00001484 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.11137013 -0.00000471 -0.00013012 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.15731008 -0.00008779 0.00043798 -0.00000004 VJTIP 2 Mu2.0013 In2.007 In1.017 0.18277193 -0.00107131 0.00098995 -0.00000106 VJTIP 2 Mu2.0014 In2.007 In1.017 0.21223717 0.00020509 -0.00076609 -0.00000016 VJTIP 2 Mu2.0015 In2.007 In1.017 0.22154280 0.00003976 0.00009559 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26994607 -0.00019343 0.00026148 -0.00000005 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19633700 -0.00018826 0.00021761 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24498405 0.00072801 -0.00094570 -0.00000069 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28962152 0.00010032 -0.00014018 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.17272581 0.00019020 -0.00021062 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.22137286 -0.00041539 0.00051753 -0.00000021 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26601033 -0.00007763 0.00012985 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.38881704 0.00003557 0.00002922 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34017000 -0.00038321 -0.00046658 0.00000018 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.29553253 -0.00007623 -0.00008984 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.24574828 0.00014756 0.00011448 0.00000002 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.17937180 0.00018413 0.00021527 0.00000004 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13110907 0.00029912 0.00022671 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.09410148 -0.00003678 0.00002009 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.17457228 -0.00009303 0.00011140 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.23649743 -0.00047688 0.00062709 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25560273 0.00020287 -0.00020910 -0.00000004 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46688293 0.00016576 0.00021354 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.41823589 -0.00064885 -0.00091655 0.00000059 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.37359842 -0.00005506 -0.00008614 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32381418 0.00004161 0.00008834 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.25743769 -0.00021751 -0.00029390 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.20917496 -0.00004988 -0.00008177 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.01603559 -0.00015659 0.00001490 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.09650638 -0.00011909 0.00006286 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.010 0.15843154 -0.00068477 0.00052319 -0.00000036 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17753684 0.00031284 -0.00027290 -0.00000009 VJTIP 2 Mu2.0011 In2.008 In1.010 0.25474728 0.00004602 0.00024755 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48075859 -0.00002601 -0.00004686 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43211154 0.00003044 0.00006851 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38747407 0.00014025 0.00021659 0.00000003 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33768983 0.00011318 0.00005749 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27131334 -0.00004003 -0.00004727 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22305061 0.00017208 0.00019971 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.011 0.00215994 0.00012842 -0.00000171 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.08263073 0.00009226 -0.00004469 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.14455589 0.00048360 -0.00034312 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16366118 -0.00023406 0.00023770 -0.00000006 VJTIP 2 Mu2.0011 In2.008 In1.011 0.24087163 -0.00005747 -0.00021774 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28681158 -0.00010009 -0.00004202 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.54968896 0.00002444 0.00000602 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50104191 -0.00031557 -0.00046021 0.00000015 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45640444 0.00024160 0.00037577 0.00000009 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40662020 -0.00021300 -0.00031199 0.00000007 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34024372 -0.00020646 -0.00031116 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29198098 0.00002286 0.00001420 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.06677044 -0.00002551 -0.00000848 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 0.01370036 0.00022799 -0.00002083 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.07562551 0.00105906 -0.00051662 -0.00000055 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09473081 -0.00048817 0.00031667 -0.00000015 VJTIP 2 Mu2.0011 In2.008 In1.012 0.17194125 -0.00001804 0.00003136 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21788120 0.00002500 -0.00003942 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 0.24334305 0.00061778 -0.00074899 -0.00000046 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27280829 0.00002985 -0.00007658 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28211392 -0.00009495 0.00014523 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56050923 0.00020672 0.00035254 0.00000007 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51186218 -0.00049225 -0.00073727 0.00000036 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.46722471 0.00005008 0.00004904 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.41744047 -0.00000104 -0.00004108 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35106398 0.00029310 0.00045440 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30280125 0.00012246 0.00013892 0.00000002 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.07759070 -0.00006100 -0.00002916 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 0.00288009 0.00013891 -0.00000274 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.06480525 0.00079918 -0.00033553 -0.00000027 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08391054 -0.00038527 0.00025058 -0.00000010 VJTIP 2 Mu2.0011 In2.008 In1.013 0.16112098 -0.00005984 0.00019378 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.20706094 -0.00014981 0.00019261 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.013 0.23252278 -0.00093647 0.00110485 -0.00000103 VJTIP 2 Mu2.0014 In2.008 In1.013 0.26198802 0.00031988 -0.00052201 -0.00000017 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27129365 -0.00017931 0.00026841 -0.00000005 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59201866 0.00008412 0.00020986 0.00000002 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54337162 -0.00020591 -0.00032516 0.00000007 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.49873414 0.00011156 0.00019098 0.00000002 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.44894990 -0.00018711 -0.00038920 0.00000007 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38257342 0.00004680 0.00006171 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33431069 -0.00000207 -0.00001229 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.10910014 0.00030652 0.00017841 0.00000005 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.02862934 -0.00010464 -0.00001827 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.03329581 -0.00024734 0.00005608 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.05240111 0.00012600 0.00003427 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12961155 0.00004572 -0.00016899 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.17555150 0.00006701 -0.00025151 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 0.20101335 0.00038246 -0.00033300 -0.00000013 VJTIP 2 Mu2.0014 In2.008 In1.014 0.23047859 -0.00014670 0.00018624 -0.00000003 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23978421 0.00003323 -0.00002792 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28818749 -0.00040830 0.00057472 -0.00000023 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60332209 0.00004801 0.00000940 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55467505 -0.00045922 -0.00059987 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51003758 0.00006111 0.00007915 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46025333 -0.00102588 -0.00144868 0.00000149 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.39387685 -0.00017782 -0.00026116 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.34561412 -0.00000278 -0.00002358 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.12040357 -0.00018271 -0.00011668 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.03993277 0.00012047 0.00002986 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.02199238 0.00036648 -0.00005152 -0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.015 0.04109768 -0.00017010 0.00001691 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.11830812 0.00001498 0.00009804 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.16424807 0.00002162 0.00007926 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.18970992 0.00013545 -0.00019570 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21917516 0.00002727 -0.00006174 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22848078 0.00002502 -0.00001016 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27688406 -0.00071086 0.00077474 -0.00000055 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.63241843 0.00015809 0.00019889 0.00000003 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.58377138 -0.00022311 -0.00035393 0.00000008 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.53913391 0.00005184 0.00006077 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.48934967 0.00110452 0.00157233 0.00000174 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.42297319 -0.00032008 -0.00047343 0.00000015 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.37471045 -0.00015195 -0.00023866 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.14949991 -0.00009835 -0.00006587 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.06902911 0.00017253 0.00007340 0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.00710396 0.00061444 0.00002802 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.016 0.01200134 -0.00029523 0.00002542 -0.00000001 VJTIP 2 Mu2.0011 In2.008 In1.016 0.08921178 -0.00002331 0.00004195 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.13515173 0.00005727 -0.00004116 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.016 0.16061358 0.00068226 -0.00067617 -0.00000046 VJTIP 2 Mu2.0014 In2.008 In1.016 0.19007882 -0.00002509 -0.00000173 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19938445 0.00005475 -0.00005389 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24778772 0.00051048 -0.00078355 -0.00000040 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.64529255 0.00007781 0.00008533 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.59664550 -0.00021322 -0.00017613 0.00000004 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.55200803 0.00022512 0.00033653 0.00000008 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.50222379 0.00058524 0.00069849 0.00000041 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.43584730 -0.00013713 -0.00021492 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.38758457 -0.00002582 -0.00001375 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.16237402 0.00018588 0.00015479 0.00000003 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.08190323 0.00004957 0.00002637 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.01997807 0.00032010 0.00004190 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.00087277 -0.00015021 -0.00000123 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.07633767 -0.00002574 -0.00014488 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.12227762 0.00005403 -0.00015283 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.017 0.14773947 0.00064968 -0.00054163 -0.00000035 VJTIP 2 Mu2.0014 In2.008 In1.017 0.17720470 -0.00006578 0.00018058 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18651033 0.00001559 -0.00005173 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.23491360 0.00028445 -0.00039071 -0.00000011 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17397970 -0.00031102 0.00032692 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22262675 0.00117506 -0.00146596 -0.00000172 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26726422 -0.00000627 0.00001960 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15036851 0.00008309 -0.00007154 -0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19901556 -0.00008479 0.00008835 -0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24365303 -0.00037610 0.00047874 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29343727 0.00134741 -0.00190091 -0.00000256 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41117434 0.00025727 0.00033381 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36252730 -0.00074113 -0.00087940 0.00000065 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31788983 -0.00002301 -0.00002328 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26810559 -0.00082707 -0.00091190 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20172910 -0.00108946 -0.00113055 0.00000123 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15346637 -0.00038456 -0.00033428 0.00000013 VJTIP 2 Mu2.0007 In2.009 In1.009 0.07174418 -0.00038196 0.00018231 -0.00000007 VJTIP 2 Mu2.0008 In2.009 In1.009 0.15221497 -0.00021176 0.00019298 -0.00000004 VJTIP 2 Mu2.0009 In2.009 In1.009 0.21414013 -0.00125205 0.00140296 -0.00000176 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23324543 0.00058005 -0.00069254 -0.00000040 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48924024 0.00040534 0.00049915 0.00000020 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.44059319 -0.00091871 -0.00118155 0.00000109 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39595572 -0.00020925 -0.00026486 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34617148 0.00041400 0.00050081 0.00000021 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27979499 0.00089649 0.00117691 0.00000106 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23153226 0.00025890 0.00031629 0.00000008 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.00632171 0.00027404 0.00001196 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.010 0.07414908 -0.00001767 0.00001019 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.13607424 0.00009567 -0.00005289 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15517954 -0.00008503 0.00005748 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.23238998 -0.00005817 0.00000804 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27832993 -0.00004238 0.00007508 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50311589 0.00028398 0.00040694 0.00000012 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45446884 -0.00018808 -0.00029094 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40983137 0.00087241 0.00118856 0.00000104 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.36004713 -0.00128398 -0.00167152 0.00000215 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29367064 0.00001153 0.00003446 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24540791 -0.00004765 -0.00006259 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.02019737 0.00002666 0.00000168 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.06027343 0.00012995 -0.00004991 -0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.011 0.12219858 0.00055036 -0.00041796 -0.00000023 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14130388 -0.00024159 0.00020105 -0.00000005 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21851432 0.00002716 0.00000366 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26445427 0.00004276 -0.00006482 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.011 0.28991612 0.00038587 -0.00053788 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57204626 0.00029187 0.00040014 0.00000012 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52339922 -0.00059739 -0.00077652 0.00000046 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47876175 0.00053972 0.00075398 0.00000041 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42897750 0.00000275 0.00000541 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36260102 0.00078909 0.00111412 0.00000088 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31433829 0.00015154 0.00019841 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.08912774 0.00026646 0.00015378 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.00865694 0.00031809 0.00001931 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.012 0.05326821 0.00165277 -0.00059925 -0.00000099 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07237351 -0.00078289 0.00037740 -0.00000030 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14958395 -0.00005256 0.00003436 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19552390 -0.00008041 0.00008994 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.22098575 -0.00019893 0.00023700 -0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25045099 0.00023006 -0.00030088 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.25975661 -0.00012030 0.00015940 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58286653 -0.00046688 -0.00064639 0.00000030 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53421948 -0.00063610 -0.00081892 0.00000052 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48958201 -0.00015381 -0.00019734 0.00000003 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43979777 0.00084901 0.00116087 0.00000099 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37342128 -0.00117951 -0.00161432 0.00000190 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32515855 -0.00048213 -0.00068087 0.00000033 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.09994801 -0.00046459 -0.00029882 0.00000014 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.01947721 0.00016276 0.00002173 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.04244794 0.00056576 -0.00016588 -0.00000009 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06155324 -0.00024793 0.00009830 -0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13876368 -0.00003850 0.00000293 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18470363 0.00005511 -0.00006436 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.013 0.21016548 0.00055927 -0.00068221 -0.00000038 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23963072 -0.00008720 0.00009647 -0.00000001 VJTIP 2 Mu2.0015 In2.009 In1.013 0.24893635 -0.00015217 0.00019613 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.013 0.29733962 -0.00023035 0.00029809 -0.00000007 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61437596 -0.00110794 -0.00152295 0.00000169 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56572892 -0.00055103 -0.00073061 0.00000040 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52109145 0.00155301 0.00220817 0.00000343 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47130720 -0.00027046 -0.00029281 0.00000008 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40493072 0.00061458 0.00090481 0.00000056 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35666799 -0.00016286 -0.00030276 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.13145744 0.00019222 0.00015718 0.00000003 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.05098664 -0.00003311 -0.00001507 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 0.01093851 -0.00043056 0.00003551 -0.00000002 VJTIP 2 Mu2.0010 In2.009 In1.014 0.03004381 0.00024830 -0.00006056 -0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10725425 0.00001295 -0.00001237 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.15319420 0.00008527 -0.00009080 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 0.17865605 0.00063485 -0.00074620 -0.00000047 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20812129 -0.00033743 0.00040309 -0.00000014 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21742691 -0.00013401 0.00015786 -0.00000002 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26583019 -0.00001237 0.00002481 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62567939 0.00125983 0.00174709 0.00000220 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57703235 -0.00032429 -0.00035858 0.00000012 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53239488 -0.00025779 -0.00037601 0.00000010 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48261064 -0.00080892 -0.00107809 0.00000087 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41623415 0.00021390 0.00029326 0.00000006 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.36797142 0.00017495 0.00029180 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.14276087 0.00007973 0.00006282 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.06229008 0.00010189 0.00004352 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.00036492 0.00074629 0.00000187 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01874038 -0.00039245 0.00005184 -0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.015 0.09595082 -0.00002725 0.00000688 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.14189077 -0.00008473 0.00008316 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.16735262 -0.00054062 0.00059414 -0.00000032 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19681786 0.00025880 -0.00030454 -0.00000008 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20612348 0.00008860 -0.00008856 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25452676 0.00030617 -0.00036253 -0.00000011 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65477573 0.00118936 0.00162255 0.00000193 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.60612869 0.00001308 0.00008670 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56149122 0.00022678 0.00027277 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51170697 -0.00074149 -0.00099077 0.00000073 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.44533049 0.00114201 0.00161336 0.00000184 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.39706776 0.00045797 0.00067068 0.00000031 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.17185721 0.00046415 0.00045173 0.00000021 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.09138641 0.00021484 0.00012875 0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.02946126 0.00127740 0.00025819 0.00000033 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01035596 -0.00064272 -0.00004534 0.00000003 VJTIP 2 Mu2.0011 In2.009 In1.016 0.06685448 -0.00001954 0.00000165 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.11279443 -0.00011018 0.00009471 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.016 0.13825628 -0.00052668 0.00050869 -0.00000027 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16772152 0.00026278 -0.00030041 -0.00000008 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17702714 -0.00010186 0.00010667 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22543042 0.00014011 -0.00015079 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.66764985 -0.00014435 -0.00021696 0.00000003 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.61900280 -0.00059710 -0.00081094 0.00000048 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57436533 0.00147442 0.00211587 0.00000312 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52458109 -0.00050958 -0.00062244 0.00000032 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.45820460 0.00101063 0.00140898 0.00000142 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.40994187 0.00014454 0.00017020 0.00000002 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.18473132 0.00039448 0.00040307 0.00000016 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.10426053 0.00014381 0.00009033 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.04233537 0.00062008 0.00016885 0.00000010 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02323008 -0.00028077 -0.00004126 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.05398036 -0.00001115 0.00001428 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09992032 -0.00000642 0.00000491 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.12538216 0.00015626 -0.00014059 -0.00000002 VJTIP 2 Mu2.0014 In2.009 In1.017 0.15484740 -0.00009262 0.00010537 -0.00000001 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16415303 -0.00020285 0.00018986 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.017 0.21255630 0.00002530 -0.00002022 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 0.24780903 0.00005250 -0.00009033 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.22419784 0.00001648 -0.00003460 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.33734501 -0.00028932 -0.00031612 0.00000009 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22706699 -0.00004284 -0.00002507 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17745874 0.00000957 0.00003153 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13438030 -0.00001568 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In1.009 0.08011007 -0.00025419 0.00013027 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.11850886 0.00022017 -0.00015113 -0.00000003 VJTIM 1 Mu1.0008 In1.011 In1.009 0.12034923 -0.00065978 0.00043612 -0.00000029 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13059103 -0.00059562 0.00042745 -0.00000025 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.42928656 0.00034608 0.00036516 0.00000013 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31900854 -0.00000094 0.00002743 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26940028 -0.00005553 -0.00008256 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22632184 0.00007088 0.00008607 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17805353 -0.00021105 -0.00020706 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00204418 0.00023195 -0.00000282 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.04044297 -0.00000682 -0.00000011 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 0.04228333 0.00031178 -0.00007200 -0.00000002 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05252514 0.00046058 -0.00014618 -0.00000007 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29642964 0.00043615 -0.00055476 -0.00000024 VJTIM 1 Mu1.0001 In1.012 In1.007 0.16500301 0.00011204 -0.00009558 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27528103 -0.00007176 0.00006441 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 0.14139181 0.00005290 0.00000170 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25166983 0.00007339 -0.00006375 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.42015104 -0.00017771 -0.00016478 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30987302 -0.00004277 -0.00000939 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.26026476 0.00003063 0.00003962 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21718633 0.00002903 0.00001766 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16891801 -0.00022266 -0.00019269 0.00000004 VJTIM 1 Mu1.0006 In1.012 In1.009 0.01117970 -0.00009039 0.00000725 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.04957849 -0.00019250 0.00005483 -0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.009 0.05141885 0.00002969 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0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.29045783 0.00020387 -0.00020119 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.43097131 0.00098104 0.00119214 0.00000117 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.32069329 0.00001362 0.00002928 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.27108503 -0.00011340 -0.00015008 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.22800659 -0.00008739 -0.00009226 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.17973828 0.00000008 0.00002616 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 0.00035943 0.00011065 -0.00000031 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.03875822 -0.00038040 0.00008540 -0.00000003 VJTIM 1 Mu1.0008 In1.013 In1.009 0.04059859 0.00056935 -0.00014003 -0.00000008 VJTIM 1 Mu1.0009 In1.013 In1.009 0.05084039 0.00093253 -0.00028669 -0.00000027 VJTIM 1 Mu1.0010 In1.013 In1.009 0.29474489 0.00005695 -0.00003551 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.50903720 -0.00036889 -0.00032825 0.00000012 VJTIM 1 Mu1.0002 In1.013 In1.010 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0.00001752 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.12211369 0.00042596 0.00029285 0.00000012 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.12027333 -0.00050543 -0.00033737 0.00000017 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.11003153 -0.00018044 -0.00010821 0.00000002 VJTIM 1 Mu1.0010 In1.013 In1.012 0.13387297 -0.00009437 0.00007228 -0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.012 0.22151983 -0.00009032 0.00008803 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.007 0.12267330 -0.00013745 0.00009919 -0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.007 0.23295133 -0.00002289 0.00002141 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 0.28255958 0.00012886 -0.00013402 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.008 0.09906211 -0.00026641 0.00010517 -0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.008 0.20934013 -0.00002806 0.00003569 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.25894839 0.00015294 -0.00015156 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.46248074 0.00060856 0.00063188 0.00000038 VJTIM 1 Mu1.0002 In1.014 In1.009 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1 Mu1.0005 In1.014 In1.010 -0.28931360 0.00003925 -0.00001679 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10921589 0.00030027 0.00017979 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.07081710 -0.00226609 -0.00089975 0.00000204 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.06897674 0.00077866 0.00030706 0.00000024 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05873494 0.00006299 0.00002511 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 0.18516957 0.00047387 -0.00055947 -0.00000027 VJTIM 1 Mu1.0011 In1.014 In1.010 0.27281642 0.00171486 -0.00254341 -0.00000436 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.55442229 -0.00010806 -0.00016146 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44414427 0.00018207 0.00022183 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39453601 -0.00034985 -0.00041600 0.00000015 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.35145757 0.00020967 0.00016847 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.30318925 -0.00022030 -0.00016785 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.12309155 -0.00021877 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In1.012 -0.15178277 0.00005133 0.00003854 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.14154097 0.00007838 0.00006880 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 0.10236354 0.00065624 -0.00041462 -0.00000027 VJTIM 1 Mu1.0011 In1.014 In1.012 0.19001039 0.00096729 -0.00087490 -0.00000085 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.63417293 0.00089439 0.00094561 0.00000085 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.52389491 -0.00015640 -0.00018800 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.47428665 0.00026857 0.00031415 0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.43120821 -0.00026119 -0.00022735 0.00000006 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.38293989 0.00010426 0.00006800 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.20284219 -0.00036354 -0.00032967 0.00000012 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.16444340 -0.00124169 -0.00103611 0.00000129 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.16260303 0.00070976 0.00056717 0.00000040 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.15236123 -0.00005974 -0.00005997 0.00000000 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0.00004052 0.00005609 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22255114 0.00004297 0.00004547 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04245343 0.00011229 0.00002481 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.00405464 -0.00031334 -0.00000689 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.00221428 0.00016720 0.00000190 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.00802752 -0.00074524 0.00003670 -0.00000003 VJTIM 1 Mu1.0010 In1.015 In1.009 0.25193203 -0.00040773 0.00051148 -0.00000021 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.55185007 0.00061264 0.00058744 0.00000036 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.44157204 0.00000131 0.00002595 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.39196379 -0.00015526 -0.00019785 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.34888535 0.00005353 0.00003072 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.30061703 0.00043872 0.00042804 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.12051933 -0.00005422 -0.00003365 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.08212053 0.00014382 0.00003591 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.08028017 0.00108429 0.00050675 0.00000055 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.07003837 0.00016977 0.00006473 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.010 0.17386614 -0.00015281 0.00017650 -0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.010 0.26151299 -0.00065452 0.00104752 -0.00000069 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.56572572 -0.00009465 -0.00005799 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.45544770 -0.00015173 -0.00018340 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.40583944 0.00024694 0.00027575 0.00000007 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.36276100 -0.00014593 -0.00012029 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.31449269 -0.00015800 -0.00011539 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.13439498 -0.00003603 -0.00003316 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.09599619 -0.00010048 -0.00002300 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.09415582 -0.00018041 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In1.009 -0.03315098 -0.00056159 -0.00009785 0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.03131062 -0.00044278 -0.00008161 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02106882 -0.00083546 -0.00010550 0.00000009 VJTIM 1 Mu1.0010 In1.016 In1.009 0.22283569 -0.00028436 0.00036442 -0.00000010 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.58094640 0.00046585 0.00038250 0.00000018 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47066838 0.00000499 0.00003316 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42106012 -0.00010755 -0.00013579 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.37798169 0.00012205 0.00014278 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.32971337 -0.00070637 -0.00074781 0.00000053 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.14961566 0.00012101 0.00011202 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.11121687 0.00123924 0.00081837 0.00000101 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10937651 -0.00099118 -0.00063761 0.00000063 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09913471 0.00085399 0.00047965 0.00000041 VJTIM 1 Mu1.0010 In1.016 In1.010 0.14476980 0.00048106 -0.00041946 -0.00000020 VJTIM 1 Mu1.0011 In1.016 In1.010 0.23241665 0.00048330 -0.00057335 -0.00000028 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.59482206 -0.00035059 -0.00030324 0.00000011 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48454404 -0.00007610 -0.00007988 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43493578 0.00020964 0.00024149 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39185734 -0.00021003 -0.00023767 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34358902 0.00043348 0.00049789 0.00000022 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16349132 -0.00027205 -0.00022621 0.00000006 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.12509252 -0.00139398 -0.00093404 0.00000130 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.12325216 0.00034674 0.00026575 0.00000009 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.11301036 -0.00081797 -0.00051287 0.00000042 VJTIM 1 Mu1.0010 In1.016 In1.011 0.13089414 -0.00069351 0.00054321 -0.00000038 VJTIM 1 Mu1.0011 In1.016 In1.011 0.21854100 -0.00066557 0.00076603 -0.00000051 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.66375243 0.00024564 0.00027142 0.00000007 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55347441 0.00000508 0.00000285 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50386615 -0.00003520 -0.00003787 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46078771 -0.00008742 -0.00006232 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41251940 -0.00028133 -0.00027761 0.00000008 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.23242169 0.00004637 0.00005529 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.19402290 0.00034493 0.00037568 0.00000013 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.19218254 -0.00057376 -0.00053049 0.00000030 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.18194074 0.00041462 0.00037065 0.00000015 VJTIM 1 Mu1.0010 In1.016 In1.012 0.06196377 -0.00013277 0.00004882 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 0.14961062 -0.00037886 0.00026344 -0.00000010 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.67457270 -0.00002797 -0.00004282 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.56429468 -0.00005008 -0.00004882 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.51468642 -0.00003702 -0.00002663 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.47160798 0.00043024 0.00041412 0.00000018 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.42333966 -0.00053523 -0.00058119 0.00000031 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.24324196 -0.00011173 -0.00011318 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.20484316 0.00180689 0.00168890 0.00000305 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.20300280 -0.00041029 -0.00045324 0.00000019 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.19276100 0.00015931 0.00014912 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.013 0.05114350 0.00023195 -0.00007186 -0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 0.13879036 0.00008852 -0.00004807 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.70608213 0.00089082 0.00087795 0.00000078 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.59580411 -0.00018792 -0.00019806 0.00000004 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.54619585 0.00022991 0.00026236 0.00000006 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.50311742 -0.00001362 0.00004034 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.45484910 -0.00038706 -0.00027970 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.27475139 -0.00029710 -0.00029675 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23635260 0.00178585 0.00177688 0.00000317 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.23451224 -0.00044300 -0.00050835 0.00000023 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22427044 0.00022595 0.00022775 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.014 0.01963407 -0.00142153 0.00018143 -0.00000026 VJTIM 1 Mu1.0011 In1.016 In1.014 0.10728092 -0.00102369 0.00058719 -0.00000060 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.71738556 -0.00062171 -0.00057682 0.00000036 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.60710754 0.00010455 0.00011929 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.55749928 0.00000324 0.00000050 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.51442085 -0.00019073 -0.00018522 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.46615253 -0.00047345 -0.00048601 0.00000023 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.28605482 0.00007265 0.00008307 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24765603 0.00042890 0.00054507 0.00000023 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24581567 -0.00114819 -0.00123724 0.00000142 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23557387 -0.00012688 -0.00011694 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 0.00833064 0.00064309 -0.00003523 -0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.015 0.09597749 0.00018390 -0.00011450 -0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.015 0.29727718 0.00051533 -0.00051551 -0.00000027 VJTIM 1 Mu1.0001 In1.017 In1.007 0.06939942 0.00002698 -0.00001697 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17967744 -0.00003075 0.00002316 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22928570 -0.00001098 0.00001071 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.27236414 -0.00004835 0.00006408 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.04578823 -0.00006108 0.00001532 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15606625 -0.00001024 0.00001293 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20567451 0.00000121 -0.00000970 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24875294 -0.00000331 -0.00002287 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29702126 -0.00001481 0.00001308 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.51575463 -0.00001489 -0.00007560 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40547661 0.00005291 0.00007227 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35586835 -0.00010435 -0.00008802 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31278991 0.00009104 0.00010231 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26452159 -0.00041464 -0.00052065 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.08442389 -0.00062574 -0.00027952 0.00000017 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04602509 0.00017872 0.00005042 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04418473 -0.00097408 -0.00024553 0.00000024 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03394293 -0.00048141 -0.00010368 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20996157 0.00022856 -0.00027727 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.009 0.29760843 -0.00146064 0.00159609 -0.00000233 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.59382052 -0.00007321 -0.00013393 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48354250 -0.00000760 0.00001187 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43393424 0.00001742 0.00001149 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39085580 0.00011163 0.00014496 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34258749 -0.00061037 -0.00070791 0.00000043 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16248978 0.00040266 0.00030048 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.12409099 0.00050584 0.00034178 0.00000017 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.12225062 -0.00023155 -0.00018714 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.11200882 0.00051831 0.00033177 0.00000017 VJTIM 1 Mu1.0010 In1.017 In1.010 0.13189568 0.00072841 -0.00060896 -0.00000044 VJTIM 1 Mu1.0011 In1.017 In1.010 0.21954254 0.00161599 -0.00200703 -0.00000324 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.60769617 -0.00026635 -0.00027149 0.00000007 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49741815 0.00012631 0.00012459 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44780989 -0.00008560 -0.00009830 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40473146 0.00006197 0.00003189 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35646314 0.00019468 0.00019433 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.17636543 -0.00031733 -0.00025970 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13796664 -0.00035480 -0.00026958 0.00000010 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.13612628 -0.00031475 -0.00015730 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12588448 -0.00057665 -0.00041329 0.00000024 VJTIM 1 Mu1.0010 In1.017 In1.011 0.11802003 -0.00007262 0.00008719 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 0.20566688 -0.00076181 0.00106340 -0.00000081 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.67662655 -0.00021976 -0.00017559 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.56634852 0.00006806 0.00003303 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.51674027 -0.00001897 -0.00002445 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47366183 0.00008654 0.00010355 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42539351 0.00010670 0.00007324 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.24529581 0.00028146 0.00025485 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20689701 -0.00092087 -0.00084196 0.00000078 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.20505665 0.00025208 0.00025984 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19481485 0.00007185 0.00006985 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.012 0.04908965 0.00044887 -0.00014371 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.012 0.13673651 0.00054202 -0.00039225 -0.00000021 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.68744681 0.00058972 0.00058416 0.00000034 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.57716879 -0.00020092 -0.00019418 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.52756053 0.00013069 0.00015170 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48448210 0.00009589 0.00016373 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43621378 -0.00030427 -0.00040578 0.00000012 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.25611607 -0.00048180 -0.00045226 0.00000022 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21771728 -0.00099171 -0.00082832 0.00000082 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21587692 -0.00004691 -0.00013803 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20563512 0.00021550 0.00021351 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03826939 -0.00007691 0.00001732 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.12591624 -0.00018776 0.00013125 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.71895625 0.00049851 0.00050814 0.00000025 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.60867822 -0.00018200 -0.00016629 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.55906997 0.00010651 0.00012435 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.51599153 0.00005606 0.00011392 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.46772321 0.00008473 -0.00004448 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.28762551 -0.00005188 -0.00008064 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24922671 -0.00229688 -0.00226901 0.00000521 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24738635 0.00053096 0.00055907 0.00000030 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23714455 -0.00014018 -0.00015081 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.014 0.00675995 -0.00095569 0.00004103 -0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.014 0.09440681 -0.00054613 0.00019033 -0.00000010 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29570649 -0.00024341 0.00028227 -0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.73025968 -0.00068970 -0.00065036 0.00000045 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.61998166 0.00025173 0.00020978 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57037340 -0.00013845 -0.00015863 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.52729496 0.00013383 0.00005962 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.47902664 0.00028519 0.00023809 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.29892894 0.00012592 0.00014779 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.26053014 0.00045825 0.00031820 0.00000015 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25868978 0.00037112 0.00048173 0.00000018 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.24844798 -0.00057352 -0.00062703 0.00000036 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.00454348 0.00079496 0.00002366 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.015 0.08310338 0.00035491 -0.00012988 -0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.015 0.28440306 0.00043221 -0.00045481 -0.00000020 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.75935602 -0.00059481 -0.00057288 0.00000034 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.64907799 0.00023486 0.00019748 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.59946974 -0.00014054 -0.00015393 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.55639130 0.00023722 0.00021122 0.00000005 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.50812298 -0.00072649 -0.00078381 0.00000057 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.32802528 0.00034326 0.00031309 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.28962648 0.00206249 0.00227931 0.00000470 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28778612 -0.00175731 -0.00195941 0.00000344 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.27754432 0.00037199 0.00042130 0.00000016 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.03363982 0.00119790 0.00025978 0.00000031 VJTIM 1 Mu1.0011 In1.017 In1.016 0.05400704 0.00076815 -0.00023329 -0.00000018 VJTIM 1 Mu1.0012 In1.017 In1.016 0.25530672 0.00054001 -0.00053760 -0.00000029 VJTIM 1 Mu1.0001 In2.004 In2.003 0.23119379 0.00049133 -0.00050466 -0.00000025 VJTIM 1 Mu1.0001 In2.005 In2.003 0.15540867 -0.00064895 0.00052518 -0.00000034 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26568669 -0.00002747 0.00003034 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.46921740 0.00433103 0.00486419 0.00002107 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35893937 0.00014362 0.00015344 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30933112 0.00003691 0.00008939 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26625268 0.00001017 0.00000727 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21798436 -0.00003217 -0.00005705 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03788666 0.00004729 0.00000001 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.00051214 0.00014844 -0.00000041 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 0.00235250 -0.00075859 0.00001032 -0.00000001 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01259430 0.00013124 -0.00001613 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25649880 0.00023945 -0.00017973 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 0.10673697 -0.00158526 0.00094294 -0.00000149 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21701499 -0.00014534 0.00013544 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26662325 0.00015685 -0.00016032 -0.00000003 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.51788909 0.00810004 0.00892683 0.00007231 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40761107 0.00025527 0.00027272 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35800281 0.00017740 0.00019857 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31492438 -0.00002431 -0.00003468 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26665606 0.00013989 0.00018034 0.00000003 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.08655835 0.00036136 0.00020835 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04815956 0.00032895 0.00008141 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.04631920 0.00068326 0.00017508 0.00000012 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03607740 0.00133198 0.00030453 0.00000041 VJTIM 1 Mu1.0010 In2.006 In2.004 0.20782711 0.00060795 -0.00046288 -0.00000028 VJTIM 1 Mu1.0011 In2.006 In2.004 0.29547396 0.00086776 -0.00087159 -0.00000076 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.59367421 0.00410063 0.00417691 0.00001713 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48339619 0.00012061 0.00009150 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43378793 -0.00000383 0.00001814 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.39070950 0.00007287 0.00010131 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 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VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32300882 0.00007194 0.00008573 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27474050 -0.00041667 -0.00047727 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09464279 -0.00005580 -0.00011511 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.05624400 0.00013613 0.00004470 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.05440364 -0.00396027 -0.00119648 0.00000474 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04416184 -0.00023907 -0.00010905 0.00000003 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19974267 -0.00018233 0.00013790 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.28738952 -0.00179626 0.00191036 -0.00000343 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.60175865 0.00404829 0.00420198 0.00001701 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.49148063 0.00021507 0.00026544 0.00000006 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.44187237 0.00003135 -0.00005973 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39879394 -0.00014675 -0.00016207 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.35052562 0.00000913 0.00003691 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.17042791 0.00017060 0.00001442 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.13202912 -0.00014981 -0.00009676 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.13018876 0.00081379 0.00053596 0.00000044 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11994696 -0.00036588 -0.00026461 0.00000010 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12395755 0.00014560 -0.00006244 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.21160440 0.00001983 -0.00005024 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.65043035 0.00550517 0.00561278 0.00003090 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.54015233 0.00043848 0.00057898 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.49054407 -0.00014199 -0.00032675 0.00000005 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44746563 -0.00037040 -0.00040843 0.00000015 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39919732 0.00011776 0.00013568 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.21909961 0.00001263 -0.00002004 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.18070082 -0.00037994 -0.00030469 0.00000012 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.17886045 0.00111347 0.00094227 0.00000105 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16861865 -0.00079361 -0.00070245 0.00000056 VJTIM 1 Mu1.0010 In2.007 In2.006 0.07528585 -0.00020584 0.00012910 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.006 0.16293271 -0.00137206 0.00110627 -0.00000152 VJTIM 1 Mu1.0001 In2.008 In2.003 0.06362006 -0.00069871 0.00026002 -0.00000018 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17389809 -0.00004815 0.00004221 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22350634 0.00001767 -0.00002717 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26658478 -0.00000455 -0.00000001 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.56100600 0.00349484 0.00386443 0.00001351 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45072798 0.00008990 0.00012836 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40111972 0.00016114 0.00014922 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.35804128 0.00000951 -0.00000166 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.30977296 0.00002336 0.00002945 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.12967526 0.00027070 0.00015257 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.09127647 0.00009830 0.00004163 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08943610 0.00061344 0.00028126 0.00000017 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.07919430 -0.00013566 0.00000289 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.004 0.16471020 0.00022308 -0.00014166 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.25235706 0.00006466 -0.00002805 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.63679112 0.00284867 0.00290313 0.00000827 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52651310 0.00007791 0.00004341 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47690484 0.00005274 0.00013724 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43382640 0.00000402 0.00001576 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38555809 -0.00000124 0.00001033 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20546038 0.00011461 0.00008035 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.16706159 0.00002473 0.00001740 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.16522122 -0.00068772 -0.00050861 0.00000035 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15497942 0.00088537 0.00076008 0.00000067 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08892508 0.00016883 -0.00006832 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.17657194 0.00000243 0.00000573 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.68546281 0.00080098 0.00087661 0.00000070 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57518479 0.00004379 0.00004389 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52557654 0.00007912 0.00022446 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48249810 -0.00007407 -0.00005244 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43422978 -0.00004090 -0.00005440 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.25413207 0.00010625 0.00007011 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21573328 -0.00007254 -0.00006120 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.21389292 -0.00067674 -0.00059880 0.00000041 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20365112 -0.00030457 -0.00023599 0.00000007 VJTIM 1 Mu1.0010 In2.008 In2.006 0.04025339 0.00000909 0.00000139 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.12790024 -0.00012521 0.00009418 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.69354725 -0.00262513 -0.00264974 0.00000696 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58326923 -0.00028501 -0.00035535 0.00000010 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53366098 -0.00006211 0.00013856 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49058254 0.00017093 0.00013554 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44231422 0.00010532 0.00012936 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26221651 -0.00021187 -0.00017046 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.22381772 0.00022348 0.00019931 0.00000004 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.22197736 -0.00332944 -0.00309085 0.00001029 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.21173556 0.00091597 0.00080590 0.00000074 VJTIM 1 Mu1.0010 In2.008 In2.007 0.03216895 -0.00003001 -0.00000280 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.11981580 0.00037319 -0.00023942 -0.00000009 VJTIM 1 Mu1.0001 In2.009 In2.003 0.04126276 0.00081988 -0.00018820 -0.00000015 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15154078 0.00008401 -0.00006146 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20114904 -0.00027914 0.00023476 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24422748 0.00000837 -0.00001211 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29249580 -0.00032377 0.00032729 -0.00000011 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.58336330 -0.00296680 -0.00305746 0.00000907 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47308528 -0.00017523 -0.00018838 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42347702 0.00048478 0.00052235 0.00000025 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38039858 -0.00014865 -0.00014525 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33213027 0.00055145 0.00061744 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15203256 0.00065015 0.00046114 0.00000030 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.11363377 -0.00080129 -0.00044365 0.00000036 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.11179341 0.00103169 0.00057294 0.00000059 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.10155160 -0.00042834 -0.00021502 0.00000009 VJTIM 1 Mu1.0010 In2.009 In2.004 0.14235290 -0.00003710 0.00003488 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.22999976 0.00209554 -0.00205219 -0.00000430 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.65914842 -0.00133795 -0.00130154 0.00000174 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54887040 0.00001713 -0.00000113 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49926214 -0.00000367 -0.00001086 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45618370 0.00009908 0.00006401 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40791539 0.00000608 0.00000004 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22781768 -0.00011406 -0.00012085 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.18941889 0.00001419 0.00001435 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.18757853 0.00003707 0.00002635 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17733672 -0.00007732 -0.00006780 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06656778 -0.00006737 0.00002680 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.15421464 -0.00029444 0.00025865 -0.00000008 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.70782012 -0.00253009 -0.00239873 0.00000607 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59754209 0.00020055 0.00021177 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54793384 -0.00039240 -0.00042573 0.00000017 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50485540 0.00073798 0.00076986 0.00000057 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45658708 -0.00025003 -0.00030272 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27648938 0.00068570 0.00069624 0.00000048 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23809058 0.00060937 0.00056878 0.00000035 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.23625022 -0.00067690 -0.00062621 0.00000042 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22600842 0.00016562 0.00016520 0.00000003 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01789608 0.00077826 -0.00008379 -0.00000007 VJTIM 1 Mu1.0011 In2.009 In2.006 0.10554294 0.00210542 -0.00117563 -0.00000248 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.71590456 0.00187601 0.00177846 0.00000334 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60562654 -0.00029642 -0.00025567 0.00000008 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55601828 0.00048159 0.00045289 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51293984 -0.00080244 -0.00077932 0.00000063 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46467152 0.00032386 0.00038188 0.00000012 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28457382 -0.00029847 -0.00029917 0.00000009 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.24617502 -0.00076168 -0.00071592 0.00000055 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.24433466 0.00143488 0.00134050 0.00000192 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23409286 -0.00035980 -0.00034159 0.00000012 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00981164 -0.00063569 0.00003441 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 0.09745850 -0.00105791 0.00055459 -0.00000059 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29875818 -0.00076090 0.00086745 -0.00000066 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.75093702 -0.00062385 -0.00057201 0.00000036 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64065900 0.00008626 0.00002421 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59105074 0.00009610 0.00014674 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.54797231 0.00018630 0.00015207 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.49970399 0.00012064 0.00012768 0.00000002 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.31960628 0.00015505 0.00015199 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.28120749 -0.00003464 -0.00004418 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27936713 -0.00050885 -0.00047650 0.00000024 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26912533 0.00007235 0.00007207 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.02522082 0.00011475 0.00001924 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.06242603 0.00046291 -0.00015576 -0.00000007 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26372572 0.00036991 -0.00039785 -0.00000015 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10470455 0.10386029 -0.02541078 -0.00263917 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95661798 0.14643685 -0.02986433 -0.00437324 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33806706 0.18200671 -0.04218770 -0.00767845 VJTIM 2 Mu2.0007 In2.002 In1.005 4.15718691 -0.14072182 0.03408321 -0.00479625 VJTIM 2 Mu2.0009 In2.002 In1.005 4.20547153 -0.10878803 0.02603904 -0.00283274 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20606278 -0.11406542 0.02730124 -0.00311413 VJTIM 2 Mu2.0001 In2.003 In1.009 0.18431565 -0.00013042 0.00013990 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.10624976 -0.00008552 0.00006841 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.011 0.09237410 -0.00005842 0.00003199 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.02344373 0.00008169 -0.00001239 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24701700 0.00004561 -0.00003946 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.26171572 -0.00029823 0.00028587 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29531447 -0.00003223 0.00002540 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.01262346 0.00010878 -0.00000981 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23619673 -0.00014032 0.00012720 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.25089545 0.00012582 -0.00001919 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28449420 0.00013751 -0.00014539 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.01888597 -0.00002616 -0.00000086 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20468730 -0.00006001 0.00006113 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.21938602 -0.00186910 0.00186103 -0.00000348 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25298477 0.00010926 -0.00010650 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29872451 -0.00034340 0.00036431 -0.00000013 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.03018940 0.00003039 0.00000270 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19338386 0.00012925 -0.00011498 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.20808259 0.00079508 -0.00081910 -0.00000065 VJTIM 2 Mu2.0004 In2.003 In1.015 0.24168134 -0.00016680 0.00015606 -0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28742108 -0.00001043 0.00000219 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.05928574 -0.00009720 -0.00004389 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.16428753 0.00003763 -0.00002843 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.17898625 -0.00022608 0.00021940 -0.00000005 VJTIM 2 Mu2.0004 In2.003 In1.016 0.21258500 -0.00006925 0.00004878 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25832474 0.00000338 -0.00000590 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.07215986 -0.00009655 -0.00004158 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 0.15141341 0.00001051 -0.00000430 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.16611213 -0.00165167 0.00138877 -0.00000229 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19971088 -0.00006281 0.00006694 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24545062 -0.00018942 0.00019695 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29512427 -0.00016370 0.00016717 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.007 0.14484363 -0.00011397 0.00004625 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.008 0.12123244 0.00000292 0.00003587 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.44031041 0.00057870 0.00054899 0.00000032 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21673715 0.00000464 0.00000272 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.20203843 0.00179603 0.00169576 0.00000305 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16843968 0.00006516 0.00006153 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12269993 0.00005385 0.00004540 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07302628 -0.00015684 -0.00007938 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09487436 -0.00004400 0.00002593 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10521862 -0.00003404 0.00001403 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14315899 -0.00048623 0.00038936 -0.00000019 VJTIM 2 Mu2.0010 In2.004 In1.009 0.14543421 0.00048546 -0.00039057 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0.07539331 0.00077599 -0.00027858 -0.00000022 VJTIM 2 Mu2.0012 In2.004 In1.010 0.11565584 -0.00286329 0.00182307 -0.00000522 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.53225196 0.00077449 0.00084267 0.00000065 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30867869 -0.00000944 -0.00002903 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.29397997 0.00402195 0.00459995 0.00001850 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.26038122 0.00001659 0.00007274 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21464148 0.00013355 0.00017268 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16496783 0.00018114 0.00013741 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.00293282 0.00021039 -0.00000376 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01327707 -0.00002807 0.00000176 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05121744 0.00064892 -0.00018346 -0.00000012 VJTIM 2 Mu2.0010 In2.004 In1.011 0.05349266 -0.00008026 0.00001625 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06151766 0.00010199 -0.00006871 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.011 0.10178019 0.00186887 -0.00106546 -0.00000199 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.60118233 0.00010349 0.00002658 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37760907 0.00000864 0.00000626 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.36291034 0.00137905 0.00139920 0.00000193 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32931160 0.00012196 0.00010332 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28357185 0.00004634 0.00006854 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23389820 0.00038683 0.00036102 0.00000014 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.06599756 -0.00008537 -0.00002642 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05565330 -0.00015412 -0.00004765 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01771293 0.00053699 0.00005709 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.01543771 0.00005001 0.00000102 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00741271 0.00044017 0.00001802 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 0.03284981 -0.00060644 0.00011839 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0.02202955 -0.00198999 0.00026115 -0.00000052 VJTIM 2 Mu2.0013 In2.004 In1.013 0.23991083 -0.00105057 0.00100091 -0.00000105 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.64351203 0.00153898 0.00151800 0.00000234 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.41993877 -0.00008655 -0.00001760 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.40524005 0.00745285 0.00846627 0.00006310 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37164130 -0.00019396 -0.00025643 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32590155 0.00024251 0.00032386 0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27622790 0.00061907 0.00060436 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10832726 -0.00001536 0.00000777 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09798300 0.00041973 0.00023711 0.00000010 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.06004263 0.00086933 0.00029683 0.00000026 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.05776741 0.00224342 0.00069999 0.00000157 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04974241 0.00034018 0.00007883 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00947989 -0.00136137 -0.00007493 0.00000010 VJTIM 2 Mu2.0013 In2.004 In1.014 0.20840140 -0.00044411 0.00018550 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.65481546 -0.00070979 -0.00074685 0.00000053 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43124220 0.00007489 0.00001983 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.41654348 -0.00314407 -0.00377026 0.00001185 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38294473 0.00026484 0.00028976 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.33720499 -0.00016661 -0.00018703 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.28753134 0.00037987 0.00037714 0.00000014 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11963069 0.00017593 0.00009988 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.10928643 -0.00046742 -0.00026794 0.00000013 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.07134606 0.00089542 0.00038966 0.00000035 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06907084 -0.00264310 -0.00101339 0.00000268 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06104584 0.00013188 0.00004715 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.02078332 -0.00070514 -0.00008070 0.00000006 VJTIM 2 Mu2.0013 In2.004 In1.015 0.19709797 0.00062172 -0.00037009 -0.00000023 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.68391180 0.00037835 0.00024833 0.00000009 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46033854 0.00006633 0.00002675 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.44563981 0.00146727 0.00155717 0.00000228 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41204107 0.00023939 0.00021381 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.36630132 0.00010639 0.00012419 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.31662767 -0.00063722 -0.00061016 0.00000039 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14872703 0.00015269 0.00009801 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.13838277 -0.00055440 -0.00037963 0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.10044240 -0.00100912 -0.00058174 0.00000059 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09816718 0.00033894 0.00027399 0.00000009 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09014218 0.00082217 0.00040313 0.00000033 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04987966 -0.00192924 -0.00052313 0.00000101 VJTIM 2 Mu2.0013 In2.004 In1.016 0.16800163 0.00028813 -0.00010824 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.28881157 -0.00274954 0.00392671 -0.00001080 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.69678592 0.00154766 0.00142785 0.00000221 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47321265 -0.00001249 -0.00003253 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.45851393 0.00723880 0.00825642 0.00005977 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42491518 -0.00007828 0.00002404 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.37917544 0.00025650 0.00036469 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.32950179 0.00005321 0.00001930 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.16160114 0.00001976 0.00002423 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15125688 0.00001100 -0.00001313 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11331652 0.00037772 0.00016153 0.00000006 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.11104130 0.00061231 0.00037419 0.00000023 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10301630 0.00077858 0.00049224 0.00000038 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.06275377 0.00306366 0.00104613 0.00000320 VJTIM 2 Mu2.0013 In2.004 In1.017 0.15512751 -0.00024558 0.00023183 -0.00000006 VJTIM 2 Mu2.0014 In2.004 In1.017 0.27593746 -0.00101946 0.00145447 -0.00000148 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06905851 0.00012213 -0.00004209 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29263178 -0.00005792 0.00005676 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.04544732 -0.00002903 -0.00000552 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.26902059 0.00005476 -0.00004536 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.28371931 -0.00000204 0.00012215 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.51609553 -0.00037159 -0.00049631 0.00000018 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29252227 0.00005298 0.00005781 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.27782355 0.00131540 0.00134359 0.00000177 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24422480 -0.00010499 -0.00013118 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19848506 0.00005485 0.00002595 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14881141 -0.00005486 -0.00004752 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.01908924 0.00009112 -0.00001027 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.02943350 -0.00013340 0.00002300 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.06737387 0.00031046 -0.00011172 -0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.009 0.06964909 -0.00021453 0.00008126 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.07767409 -0.00019058 0.00009447 -0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.009 0.11793661 0.00003051 -0.00001920 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59416143 0.00008270 0.00008619 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.37058816 0.00006044 0.00008979 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.35588944 -0.00135555 -0.00166684 0.00000226 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.32229069 -0.00020260 -0.00020914 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27655095 -0.00003746 -0.00005345 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22687730 0.00002257 0.00003598 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.05897665 0.00016368 0.00005517 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04863239 0.00017183 0.00005032 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.01069203 0.00115838 0.00006921 0.00000008 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.00841681 0.00007175 0.00000323 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.00039181 -0.00038690 -0.00000114 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 0.03987072 0.00026105 -0.00005630 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25775201 -0.00090628 0.00136246 -0.00000123 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.60803708 -0.00049293 -0.00055205 0.00000027 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.38446381 0.00001907 0.00003776 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.36976509 0.00268535 0.00311015 0.00000835 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33616634 0.00004243 0.00001921 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.29042660 0.00005460 0.00002404 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.24075295 -0.00007208 -0.00009433 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.07285231 -0.00015594 -0.00006636 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.06250805 0.00000667 0.00000384 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.02456768 -0.00056919 -0.00008078 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.02229246 -0.00021135 -0.00002511 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.01426746 0.00016966 0.00001849 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 0.02599507 -0.00015469 0.00002177 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 0.24387635 0.00047236 -0.00068232 -0.00000032 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.67696745 0.00030444 0.00022771 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45339419 0.00003828 0.00004887 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.43869547 0.00081415 0.00095481 0.00000078 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40509672 -0.00011222 -0.00012970 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35935697 0.00003321 0.00000507 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30968332 -0.00001159 -0.00000748 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.14178268 0.00023476 0.00014512 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.13143842 0.00009282 0.00008776 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.09349805 0.00034674 0.00016444 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.09122283 0.00001378 0.00001060 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.08319783 -0.00008743 -0.00005014 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.04293531 0.00010111 0.00002363 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.17494598 0.00042867 -0.00035583 -0.00000015 VJTIM 2 Mu2.0014 In2.005 In1.012 0.29575592 -0.00076173 0.00117543 -0.00000090 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.68778772 0.00060779 0.00053959 0.00000033 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46421445 -0.00001999 -0.00005832 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.44951573 -0.00073716 -0.00107437 0.00000079 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41591698 -0.00014224 -0.00013333 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.37017724 -0.00008076 -0.00008824 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.32050359 0.00005132 0.00008197 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.15260295 0.00074199 0.00051345 0.00000038 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.14225869 -0.00013429 -0.00005010 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.10431832 0.00083258 0.00045142 0.00000038 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.10204310 0.00002071 0.00001101 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.09401810 -0.00042895 -0.00025832 0.00000011 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.05375557 0.00019739 0.00005719 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.16412571 0.00064629 -0.00056140 -0.00000036 VJTIM 2 Mu2.0014 In2.005 In1.013 0.28493566 -0.00012296 0.00013402 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.71929715 -0.00116225 -0.00096661 0.00000112 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49572389 -0.00009878 -0.00015541 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.48102517 0.00529198 0.00599962 0.00003175 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44742642 -0.00001201 0.00001427 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.40168667 0.00019453 0.00017737 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.35201302 -0.00003808 -0.00004503 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.18411238 0.00033050 0.00027805 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.17376812 0.00020180 0.00019097 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.13582775 0.00031998 0.00019552 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.13355253 -0.00006585 -0.00004422 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12552753 -0.00043398 -0.00032178 0.00000014 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.08526501 0.00003003 0.00001311 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.13261628 -0.00000335 0.00003137 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.25342622 0.00087462 -0.00123659 -0.00000108 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.73060058 0.00062198 0.00051869 0.00000032 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50702732 0.00011383 0.00016189 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.49232860 -0.00254830 -0.00292375 0.00000745 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45872985 -0.00005043 -0.00006433 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41299011 0.00003138 0.00000511 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36331646 -0.00003723 -0.00007452 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.19541581 -0.00024456 -0.00021053 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18507155 0.00006130 0.00004049 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.14713119 0.00007370 0.00003611 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.14485596 -0.00001211 0.00000275 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13683096 -0.00013746 -0.00011067 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.09656844 0.00000889 0.00000429 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.12131285 -0.00005330 0.00004763 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 0.24212279 -0.00099059 0.00139305 -0.00000138 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.75969692 0.00002559 -0.00014221 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53612366 0.00012407 0.00013791 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.52142494 0.00118210 0.00142874 0.00000169 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48782619 0.00003438 0.00008216 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44208644 -0.00013436 -0.00013900 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39241279 -0.00001815 -0.00003224 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22451215 -0.00017671 -0.00015322 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21416789 0.00031272 0.00028925 0.00000009 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17622752 0.00047829 0.00037917 0.00000018 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.17395230 -0.00022693 -0.00019155 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16592730 -0.00041571 -0.00037869 0.00000016 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.12566478 -0.00000555 -0.00000360 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.09221651 -0.00032217 0.00026270 -0.00000008 VJTIM 2 Mu2.0014 In2.005 In1.016 0.21302645 -0.00214252 0.00284894 -0.00000610 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.77257104 -0.00094740 -0.00090545 0.00000086 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.54899777 0.00002203 0.00003734 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.53429905 0.00559290 0.00633573 0.00003544 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50070030 -0.00008749 -0.00018003 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45496056 0.00006760 0.00004383 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40528691 -0.00003095 -0.00003085 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23738626 -0.00007688 -0.00008479 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22704201 -0.00004257 -0.00002402 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18910164 -0.00037214 -0.00029799 0.00000011 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.18682642 -0.00016279 -0.00014063 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17880142 0.00050631 0.00046296 0.00000023 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13853889 -0.00005136 -0.00003643 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 0.07934239 -0.00007273 0.00006746 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 0.20015234 -0.00071116 0.00094916 -0.00000068 VJTIM 2 Mu2.0015 In2.005 In1.017 0.28835923 -0.00018892 0.00021229 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.007 0.02038682 0.00003520 0.00001225 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24396008 -0.00002476 0.00002153 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.25865880 -0.00031038 0.00029074 -0.00000009 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29225755 0.00020134 -0.00020948 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.00322438 0.00009442 0.00000498 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.22034889 0.00017219 -0.00012509 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.23504761 -0.00048611 0.00063545 -0.00000031 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26864636 -0.00017502 0.00017500 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56476723 -0.00077829 -0.00081737 0.00000064 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34119396 0.00011886 0.00010040 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.32649524 0.00175398 0.00210098 0.00000369 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29289649 -0.00022755 -0.00024436 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24715675 0.00010202 0.00011053 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19748310 0.00017142 0.00022294 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02958246 0.00022744 0.00004035 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01923820 -0.00044368 -0.00005205 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 0.01870217 0.00107946 -0.00011775 -0.00000013 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02097739 -0.00066145 0.00007870 -0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.009 0.02900239 0.00060918 -0.00011056 -0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.009 0.06926492 0.00003554 -0.00001588 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.28714620 -0.00021234 0.00043320 -0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.64283312 0.00094115 0.00100732 0.00000095 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41925986 0.00007668 0.00010161 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.40456113 -0.00173023 -0.00203472 0.00000352 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.37096238 -0.00035107 -0.00031505 0.00000011 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32522264 -0.00001067 -0.00003885 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27554899 0.00001939 -0.00000904 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10764835 0.00050924 0.00028737 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09730409 0.00024018 0.00012228 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05936372 0.00101235 0.00033202 0.00000034 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.05708850 0.00038444 0.00011813 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04906350 -0.00023878 -0.00008371 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.00880097 0.00116336 0.00006034 0.00000007 VJTIM 2 Mu2.0013 In2.006 In1.010 0.20908031 -0.00220852 0.00271142 -0.00000599 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.65670878 -0.00150904 -0.00156251 0.00000236 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43313551 0.00007832 0.00009951 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.41843679 0.00278261 0.00337421 0.00000939 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38483804 0.00001000 -0.00005028 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33909830 0.00007567 0.00007737 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28942465 0.00000682 0.00005958 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.12152400 -0.00029330 -0.00018947 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.11117974 -0.00021630 -0.00011991 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.07323938 -0.00016659 -0.00007231 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.07096415 -0.00053805 -0.00020001 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.06293916 0.00042205 0.00016780 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.02267663 -0.00076648 -0.00010209 0.00000008 VJTIM 2 Mu2.0013 In2.006 In1.011 0.19520466 0.00129453 -0.00152311 -0.00000197 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.72563915 -0.00037036 -0.00030654 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50206588 0.00010937 0.00008357 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.48736716 0.00059540 0.00059935 0.00000036 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45376841 -0.00026014 -0.00024899 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40802867 -0.00014782 -0.00015340 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35835502 -0.00020596 -0.00023014 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.19045438 0.00018978 0.00014533 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.18011012 0.00025470 0.00020763 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.14216975 0.00026725 0.00016629 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.13989453 -0.00005670 -0.00001372 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.13186953 -0.00004359 -0.00003579 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.09160700 0.00028301 0.00014578 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.012 0.12627428 0.00149831 -0.00087476 -0.00000131 VJTIM 2 Mu2.0014 In2.006 In1.012 0.24708423 0.00009495 0.00007025 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.73645942 0.00022493 0.00025405 0.00000006 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51288615 -0.00012383 -0.00021253 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.49818743 -0.00026055 -0.00016712 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46458868 -0.00015367 -0.00005017 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41884894 -0.00000659 -0.00004767 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36917529 -0.00002908 -0.00005457 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.20127464 0.00047204 0.00041868 0.00000020 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.19093038 -0.00011257 -0.00010599 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.15299002 0.00090189 0.00068931 0.00000062 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.15071479 -0.00063083 -0.00048012 0.00000030 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14268980 0.00015049 0.00010250 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.10242727 0.00073638 0.00041884 0.00000031 VJTIM 2 Mu2.0013 In2.006 In1.013 0.11545402 0.00086728 -0.00045454 -0.00000039 VJTIM 2 Mu2.0014 In2.006 In1.013 0.23626396 0.00030325 -0.00026446 -0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.76796885 -0.00378421 -0.00322157 0.00001219 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54439558 -0.00020480 -0.00030901 0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.52969686 0.00500515 0.00534571 0.00002676 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49609811 0.00015188 0.00025248 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45035837 0.00007763 0.00008975 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40068472 -0.00048446 -0.00050007 0.00000024 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.23278408 -0.00082782 -0.00069565 0.00000058 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22243982 0.00039358 0.00043236 0.00000017 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.18449945 0.00010804 0.00002328 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.18222423 -0.00113134 -0.00097748 0.00000111 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17419923 0.00021312 0.00015291 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.13393670 0.00022429 0.00016466 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 0.08394458 -0.00140486 0.00071900 -0.00000101 VJTIM 2 Mu2.0014 In2.006 In1.014 0.20475453 0.00079820 -0.00089644 -0.00000072 VJTIM 2 Mu2.0015 In2.006 In1.014 0.29296142 -0.00076314 0.00067654 -0.00000052 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.77927228 0.00205204 0.00178870 0.00000367 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55569901 0.00026145 0.00031251 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.54100029 -0.00224185 -0.00250071 0.00000561 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50740154 -0.00027654 -0.00028748 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46166180 -0.00008234 -0.00009362 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41198815 0.00010625 0.00013857 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24408751 0.00045730 0.00037718 0.00000017 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23374325 -0.00035009 -0.00033255 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19580288 0.00019708 0.00014174 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.19352766 0.00075843 0.00070552 0.00000054 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18550266 0.00024136 0.00024472 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.14524013 0.00026880 0.00018775 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.015 0.07264115 0.00142877 -0.00058810 -0.00000084 VJTIM 2 Mu2.0014 In2.006 In1.015 0.19345110 -0.00064150 0.00074691 -0.00000048 VJTIM 2 Mu2.0015 In2.006 In1.015 0.28165799 0.00039740 -0.00040866 -0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.80836862 -0.00027661 -0.00031332 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58479535 0.00017948 0.00018360 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.57009663 0.00019707 0.00032143 0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.53649788 -0.00002230 0.00004779 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49075814 -0.00000375 0.00000241 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44108449 0.00034287 0.00040321 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27318385 0.00016647 0.00014995 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26283959 -0.00021097 -0.00017384 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22489922 0.00060849 0.00060578 0.00000037 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.22262400 -0.00015884 -0.00024210 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21459900 -0.00023677 -0.00025706 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.17433647 0.00057160 0.00046877 0.00000027 VJTIM 2 Mu2.0013 In2.006 In1.016 0.04354481 0.00081722 -0.00012586 -0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.016 0.16435476 -0.00110510 0.00125089 -0.00000138 VJTIM 2 Mu2.0015 In2.006 In1.016 0.25256165 0.00027810 -0.00050333 -0.00000014 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.82124273 -0.00334524 -0.00288704 0.00000966 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.59766947 0.00004502 0.00006869 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.58297075 0.00430257 0.00467362 0.00002011 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.54937200 -0.00020681 -0.00035112 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50363226 0.00020314 0.00017274 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45395861 -0.00013599 -0.00008706 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28605796 -0.00034796 -0.00033229 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27571370 0.00036323 0.00038224 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23777333 -0.00008070 -0.00000814 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.23549811 -0.00058199 -0.00055532 0.00000032 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22747311 -0.00000528 0.00000667 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18721059 -0.00096965 -0.00084363 0.00000082 VJTIM 2 Mu2.0013 In2.006 In1.017 0.03067070 -0.00022803 0.00006749 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.017 0.15148064 -0.00016034 0.00023111 -0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.017 0.23968753 -0.00040741 0.00039457 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.007 0.01230238 0.00020184 -0.00000934 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23587564 -0.00013393 0.00011972 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.25057436 0.00059038 -0.00054306 -0.00000032 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28417311 0.00039530 -0.00040889 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.01130882 -0.00004387 0.00000249 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21226445 0.00004245 -0.00006078 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.22696317 0.00076702 -0.00081635 -0.00000063 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26056192 -0.00010928 0.00011960 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.57285167 -0.00087882 -0.00082015 0.00000072 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34927840 0.00003956 0.00006743 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.33457968 -0.00310028 -0.00341859 0.00001060 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.30098093 -0.00045598 -0.00053497 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25524119 -0.00020339 -0.00028098 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20556754 -0.00056696 -0.00061652 0.00000035 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03766690 0.00009001 0.00001920 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02732264 0.00006374 0.00001418 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01061773 0.00001797 0.00000097 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.01289295 0.00026009 -0.00002102 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02091795 -0.00086077 0.00010640 -0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.009 0.06118048 -0.00002194 0.00001548 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.27906176 -0.00154989 0.00173144 -0.00000268 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65091756 -0.00002802 0.00006067 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42734430 0.00017893 0.00022672 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.41264557 0.00251364 0.00294283 0.00000740 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37904683 -0.00067946 -0.00073946 0.00000050 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33330708 0.00005575 0.00012068 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28363343 0.00005896 0.00011341 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.11573279 0.00014919 0.00012013 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.10538853 0.00016721 0.00009334 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.06744816 0.00384434 0.00142087 0.00000546 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.06517294 -0.00023578 -0.00006799 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05714794 -0.00078645 -0.00023105 0.00000018 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.01688542 -0.00255302 -0.00025608 0.00000065 VJTIM 2 Mu2.0013 In2.007 In1.010 0.20099587 -0.00111170 0.00136363 -0.00000152 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.66479322 -0.00063566 -0.00064819 0.00000041 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.44121995 0.00005275 0.00004006 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.42652123 -0.00294507 -0.00347860 0.00001024 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.39292248 0.00008444 0.00007365 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34718274 -0.00035667 -0.00047582 0.00000017 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29750909 -0.00035721 -0.00048195 0.00000017 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.12960844 -0.00010244 -0.00010175 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11926418 -0.00004033 -0.00003238 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.08132382 -0.00209565 -0.00093596 0.00000196 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.07904859 -0.00018163 -0.00008645 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.07102360 0.00031718 0.00011483 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.03076107 0.00179845 0.00032444 0.00000058 VJTIM 2 Mu2.0013 In2.007 In1.011 0.18712022 0.00106166 -0.00115876 -0.00000123 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.73372359 0.00012647 0.00019369 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.51015032 0.00007100 0.00010201 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.49545160 0.00003595 0.00007391 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.46185285 -0.00035938 -0.00040756 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41611311 0.00008925 0.00005757 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36643946 0.00038855 0.00040045 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.19853882 0.00077987 0.00065872 0.00000051 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18819456 0.00026947 0.00021235 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.15025419 0.00148414 0.00110866 0.00000165 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.14797897 0.00020507 0.00013308 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13995397 -0.00020553 -0.00013499 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.09969144 -0.00041007 -0.00023779 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.012 0.11818984 0.00249077 -0.00159018 -0.00000396 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23899979 0.00087267 -0.00115272 -0.00000101 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.74454386 0.00094753 0.00086941 0.00000082 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.52097059 0.00010104 0.00008049 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.50627187 -0.00079250 -0.00082165 0.00000065 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.47267312 -0.00061530 -0.00065897 0.00000041 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42693338 -0.00011761 -0.00008923 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37725973 0.00031583 0.00038164 0.00000012 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20935908 0.00221399 0.00195319 0.00000432 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19901482 0.00064560 0.00052891 0.00000034 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.16107446 0.00252545 0.00195063 0.00000493 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.15879924 0.00222019 0.00173361 0.00000385 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.15077424 -0.00117556 -0.00087278 0.00000103 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.11051171 -0.00181677 -0.00110340 0.00000200 VJTIM 2 Mu2.0013 In2.007 In1.013 0.10736958 0.00175154 -0.00099596 -0.00000174 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22817952 0.00032965 -0.00031714 -0.00000010 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.77605329 -0.00015424 -0.00026948 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55248002 -0.00011535 -0.00016695 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.53778130 -0.00445590 -0.00497651 0.00002217 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50418255 -0.00041528 -0.00042656 0.00000018 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45844281 -0.00030972 -0.00040349 0.00000012 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40876916 0.00057622 0.00050596 0.00000029 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.24086852 0.00253556 0.00244585 0.00000620 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.23052426 0.00043090 0.00039959 0.00000017 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.19258389 0.00237133 0.00208123 0.00000494 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.19030867 0.00241856 0.00206564 0.00000500 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.18228367 -0.00043734 -0.00033079 0.00000014 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.14202114 -0.00143870 -0.00102114 0.00000147 VJTIM 2 Mu2.0013 In2.007 In1.014 0.07586014 -0.00043844 0.00023771 -0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.014 0.19667009 -0.00091486 0.00108570 -0.00000099 VJTIM 2 Mu2.0015 In2.007 In1.014 0.28487698 0.00054236 -0.00025700 -0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.78735672 -0.00023305 -0.00005965 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56378345 0.00021112 0.00020363 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.54908473 0.00248674 0.00286596 0.00000713 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51548598 -0.00003558 -0.00005588 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.46974624 0.00062842 0.00065647 0.00000041 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42007259 -0.00009511 -0.00015890 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.25217195 -0.00130803 -0.00126905 0.00000166 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.24182769 -0.00013097 -0.00012741 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.20388732 0.00105527 0.00098917 0.00000104 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.20161210 -0.00246000 -0.00223740 0.00000550 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19358710 -0.00034699 -0.00032126 0.00000011 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.15332457 -0.00066126 -0.00048987 0.00000032 VJTIM 2 Mu2.0013 In2.007 In1.015 0.06455671 0.00071817 -0.00030391 -0.00000022 VJTIM 2 Mu2.0014 In2.007 In1.015 0.18536666 0.00100062 -0.00115418 -0.00000115 VJTIM 2 Mu2.0015 In2.007 In1.015 0.27357355 -0.00032488 0.00018617 -0.00000006 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.81645306 -0.00086340 -0.00060041 0.00000052 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59287979 0.00030753 0.00027363 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.57818107 0.00035227 0.00034756 0.00000012 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54458232 0.00014008 0.00017061 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.49884258 -0.00079852 -0.00082339 0.00000066 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.44916893 -0.00095261 -0.00103177 0.00000098 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.28126829 -0.00048356 -0.00045893 0.00000022 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27092403 0.00011541 0.00011358 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.23298366 0.00117699 0.00101813 0.00000120 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.23070844 -0.00009942 0.00005804 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22268344 0.00015330 0.00021008 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.18242091 -0.00208703 -0.00171678 0.00000358 VJTIM 2 Mu2.0013 In2.007 In1.016 0.03546037 0.00145582 -0.00029356 -0.00000043 VJTIM 2 Mu2.0014 In2.007 In1.016 0.15627032 0.00193075 -0.00203448 -0.00000393 VJTIM 2 Mu2.0015 In2.007 In1.016 0.24447721 -0.00058466 0.00073764 -0.00000043 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.82932717 -0.00081711 -0.00073917 0.00000060 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60575391 0.00007303 0.00009410 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.59105519 -0.00390819 -0.00431856 0.00001688 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55745644 -0.00035273 -0.00044400 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51171670 -0.00096981 -0.00102572 0.00000099 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46204305 -0.00004069 -0.00018146 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29414240 -0.00003647 -0.00009050 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28379814 0.00000390 -0.00002365 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24585778 -0.00255704 -0.00254910 0.00000652 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.24358255 0.00028523 0.00030330 0.00000009 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23555755 0.00084474 0.00082531 0.00000070 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.19529503 0.00329895 0.00283476 0.00000935 VJTIM 2 Mu2.0013 In2.007 In1.017 0.02258626 0.00090356 -0.00011565 -0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.017 0.14339620 0.00060765 -0.00063904 -0.00000039 VJTIM 2 Mu2.0015 In2.007 In1.017 0.23160309 0.00013754 -0.00017395 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29990160 0.00054105 -0.00061887 -0.00000033 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.02273009 0.00006798 -0.00000102 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.20084318 -0.00007782 0.00006155 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.21554190 -0.00002920 0.00001529 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24914065 0.00019005 -0.00018752 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29488039 -0.00002893 0.00002324 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.04634128 0.00002165 0.00003073 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17723199 0.00005732 -0.00004610 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.19193071 -0.00006423 0.00009089 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22552946 -0.00011437 0.00011321 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.27126920 0.00001806 -0.00001462 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.60788414 -0.00056635 -0.00056614 0.00000032 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38431087 0.00006566 0.00006919 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.36961215 0.00024123 0.00035555 0.00000009 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33601340 -0.00027827 -0.00030979 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29027366 0.00004622 0.00005272 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24060001 0.00008208 0.00016375 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07269936 0.00010860 0.00004142 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06235510 -0.00017611 -0.00005117 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02441474 0.00075122 0.00010220 0.00000008 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.02213952 -0.00054805 -0.00007120 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01411452 -0.00020964 -0.00001642 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 0.02614801 0.00030687 -0.00004752 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.009 0.24402930 -0.00075403 0.00087732 -0.00000066 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.68595003 0.00037732 0.00042770 0.00000016 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46237676 0.00010760 0.00012828 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.44767804 -0.00032162 -0.00038425 0.00000012 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41407929 -0.00042364 -0.00037964 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36833955 0.00005182 0.00003320 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.31866590 0.00008594 0.00004268 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.15076525 0.00007384 0.00005600 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.14042100 0.00010420 0.00005066 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.10248063 0.00057718 0.00027750 0.00000016 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.10020541 -0.00004303 -0.00006956 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09218041 0.00004406 0.00002415 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.05191788 0.00412710 0.00119620 0.00000494 VJTIM 2 Mu2.0013 In2.008 In1.010 0.16596340 -0.00122232 0.00125578 -0.00000153 VJTIM 2 Mu2.0014 In2.008 In1.010 0.28677335 -0.00011812 0.00016970 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.69982568 -0.00071060 -0.00074832 0.00000053 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47625241 0.00006417 0.00004768 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.46155369 0.00061258 0.00074581 0.00000046 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42795494 0.00008647 0.00003347 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38221520 -0.00007802 -0.00004594 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33254155 0.00004663 0.00017729 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.16464091 0.00002914 0.00001426 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15429665 -0.00003171 -0.00001529 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11635628 -0.00001218 -0.00001431 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.11408106 0.00002410 0.00007386 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10605606 -0.00000682 0.00000585 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.06579353 -0.00271839 -0.00099020 0.00000269 VJTIM 2 Mu2.0013 In2.008 In1.011 0.15208775 0.00084342 -0.00077486 -0.00000065 VJTIM 2 Mu2.0014 In2.008 In1.011 0.27289770 -0.00001973 -0.00002829 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.76875606 -0.00001135 0.00000175 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54518279 0.00006348 0.00004090 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.53048407 0.00019180 0.00019543 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49688532 -0.00021132 -0.00020764 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45114558 -0.00011991 -0.00010919 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40147193 -0.00014398 -0.00012029 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.23357128 -0.00004546 -0.00004660 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22322702 0.00007263 0.00004538 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18528666 -0.00010274 -0.00016404 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.18301143 -0.00017377 -0.00011353 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17498644 0.00017716 0.00016853 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.13472391 0.00095275 0.00064535 0.00000061 VJTIM 2 Mu2.0013 In2.008 In1.012 0.08315738 0.00142155 -0.00063323 -0.00000090 VJTIM 2 Mu2.0014 In2.008 In1.012 0.20396732 0.00017513 -0.00013278 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.29217421 0.00004996 -0.00009907 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.77957632 0.00028863 0.00029118 0.00000008 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55600305 -0.00001732 -0.00005564 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.54130433 -0.00019747 -0.00017118 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50770558 -0.00034377 -0.00028811 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46196584 -0.00005181 -0.00007322 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41229219 0.00001707 0.00000688 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24439155 0.00003420 0.00000226 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23404729 -0.00016505 -0.00014151 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19610692 0.00055893 0.00047042 0.00000026 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.19383170 -0.00241156 -0.00214252 0.00000517 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18580670 -0.00021254 -0.00018848 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.14554417 0.00330753 0.00238553 0.00000789 VJTIM 2 Mu2.0013 In2.008 In1.013 0.07233711 0.00084881 -0.00033516 -0.00000028 VJTIM 2 Mu2.0014 In2.008 In1.013 0.19314706 0.00022186 -0.00018653 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.28135395 0.00015751 -0.00021533 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.81108576 -0.00162814 -0.00142702 0.00000232 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.58751249 -0.00010325 -0.00016712 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.57281377 0.00124946 0.00127299 0.00000159 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.53921502 -0.00017496 -0.00011994 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49347528 -0.00004025 0.00001459 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44380163 -0.00003720 0.00009411 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27590098 -0.00024860 -0.00026701 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26555672 0.00009312 0.00007139 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22761636 -0.00059444 -0.00061874 0.00000037 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.22534113 -0.00208293 -0.00183224 0.00000382 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21731614 0.00036070 0.00034422 0.00000012 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.17705361 0.00257109 0.00206126 0.00000530 VJTIM 2 Mu2.0013 In2.008 In1.014 0.04082768 -0.00061500 0.00015992 -0.00000010 VJTIM 2 Mu2.0014 In2.008 In1.014 0.16163762 0.00015000 -0.00013781 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.014 0.24984451 -0.00019080 0.00016318 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.82238919 0.00089648 0.00081432 0.00000073 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.59881592 0.00019134 0.00017898 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.58411720 -0.00054374 -0.00057500 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55051845 -0.00008058 -0.00007928 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50477871 0.00000739 -0.00001733 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45510506 -0.00066340 -0.00065344 0.00000043 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28720441 0.00021940 0.00018822 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27686015 0.00001185 0.00000997 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23891979 -0.00120400 -0.00130491 0.00000157 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23664457 0.00267630 0.00272198 0.00000728 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.22861957 0.00042899 0.00045525 0.00000020 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18835704 0.00066870 0.00057121 0.00000038 VJTIM 2 Mu2.0013 In2.008 In1.015 0.02952425 0.00075932 -0.00013330 -0.00000010 VJTIM 2 Mu2.0014 In2.008 In1.015 0.15033419 -0.00009133 0.00009418 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.23854108 0.00008973 -0.00008808 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.85148553 -0.00022352 -0.00021465 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.62791226 0.00027333 0.00022498 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.61321354 0.00012631 0.00017866 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.57961479 -0.00001496 0.00004455 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.53387505 -0.00006975 -0.00004727 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.48420140 0.00082112 0.00080031 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31630075 0.00041911 0.00039555 0.00000017 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30595649 0.00014461 0.00011232 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26801613 0.00138131 0.00158069 0.00000218 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26574090 -0.00144058 -0.00159506 0.00000230 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.25771591 -0.00021324 -0.00026292 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21745338 0.00255879 0.00228326 0.00000584 VJTIM 2 Mu2.0013 In2.008 In1.016 0.00042791 0.00077341 -0.00000155 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 0.12123785 -0.00019363 0.00018424 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 0.20944474 0.00004099 -0.00009791 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27774325 0.00077729 -0.00076429 -0.00000059 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.86435964 -0.00157455 -0.00138278 0.00000218 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64078637 0.00002240 0.00004098 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.62608765 0.00111499 0.00117015 0.00000130 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59248890 -0.00011896 -0.00024374 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.54674916 -0.00015800 -0.00008677 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.49707551 0.00036573 0.00051082 0.00000019 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32917487 -0.00019467 -0.00014084 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.31883061 0.00010159 0.00009614 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28089024 0.00125937 0.00129985 0.00000164 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27861502 -0.00036796 -0.00045293 0.00000017 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27059002 -0.00025314 -0.00024377 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.23032749 -0.00428981 -0.00393607 0.00001688 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.01244621 0.00024163 0.00001108 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.017 0.10836374 -0.00001219 0.00002210 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.19657063 -0.00011443 0.00009255 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.26486914 0.00021205 -0.00021607 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.04508739 -0.00001312 0.00000315 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17848588 -0.00008982 0.00007429 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.19318460 -0.00057380 0.00054967 -0.00000032 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22678335 0.00040955 -0.00038381 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27252309 -0.00013161 0.00011473 -0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.06869858 -0.00009185 -0.00005013 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15487468 0.00000608 -0.00002677 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.16957341 -0.00065270 0.00043783 -0.00000029 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20317215 -0.00005541 0.00005303 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24891190 -0.00017072 0.00017326 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29858555 -0.00043303 0.00044423 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.63024144 0.00034627 0.00035091 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40666817 -0.00002670 -0.00001520 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.39196945 0.00195728 0.00212413 0.00000416 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35837070 -0.00060653 -0.00071187 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31263096 0.00017299 0.00020241 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26295731 0.00057908 0.00062188 0.00000036 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.09505666 -0.00013187 -0.00005952 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08471240 0.00093413 0.00042158 0.00000039 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04677204 0.00069133 0.00017095 0.00000012 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.04449682 0.00082576 0.00019800 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03647182 0.00005763 0.00000916 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 0.00379071 0.00038602 -0.00000758 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 0.22167199 -0.00219833 0.00221294 -0.00000486 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.70830733 -0.00036242 -0.00032953 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48473406 0.00022444 0.00023157 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.47003534 -0.00136657 -0.00138332 0.00000189 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43643659 -0.00058688 -0.00071404 0.00000042 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.39069685 0.00006267 0.00000891 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34102320 -0.00034168 -0.00035524 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.17312256 0.00044354 0.00030158 0.00000013 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.16277830 -0.00053862 -0.00039872 0.00000021 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.12483793 0.00018524 0.00010961 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.12256271 -0.00044741 -0.00025721 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11453771 -0.00030187 -0.00016597 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.07427518 -0.00029681 -0.00011915 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.010 0.14360610 0.00025661 -0.00022349 -0.00000006 VJTIM 2 Mu2.0014 In2.009 In1.010 0.26441605 -0.00032791 0.00039345 -0.00000013 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.72218298 0.00146253 0.00129113 0.00000189 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49860972 -0.00009636 -0.00012550 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.48391099 0.00007791 0.00005887 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.45031225 -0.00015618 -0.00015382 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40457250 0.00006579 0.00010381 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35489885 0.00083993 0.00093223 0.00000078 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.18699821 0.00052144 0.00040025 0.00000021 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17665395 0.00029250 0.00019468 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13871358 0.00039772 0.00026708 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.13643836 0.00107563 0.00069487 0.00000075 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12841336 -0.00007415 -0.00005814 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.08815084 0.00060007 0.00026844 0.00000016 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12973045 0.00070675 -0.00046392 -0.00000033 VJTIM 2 Mu2.0014 In2.009 In1.011 0.25054039 0.00017136 -0.00016434 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.79111336 0.00090996 0.00067224 0.00000061 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56754009 -0.00000857 0.00006427 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.55284137 -0.00112381 -0.00112763 0.00000127 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51924262 -0.00040834 -0.00044256 0.00000018 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47350288 -0.00023625 -0.00022120 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42382923 0.00008673 0.00008794 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.25592858 0.00044006 0.00038037 0.00000017 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24558432 -0.00040889 -0.00040398 0.00000017 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20764396 0.00037215 0.00032497 0.00000012 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.20536874 0.00004422 0.00003324 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19734374 -0.00028603 -0.00023820 0.00000007 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.15708121 0.00008264 0.00005461 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.06080008 0.00232034 -0.00078116 -0.00000181 VJTIM 2 Mu2.0014 In2.009 In1.012 0.18161002 0.00009452 -0.00007271 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.26981691 -0.00003328 0.00006593 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.80193362 -0.00092101 -0.00069853 0.00000064 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57836036 0.00031963 0.00034745 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.56366164 0.00168588 0.00174066 0.00000293 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.53006289 -0.00023417 -0.00028863 0.00000007 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48432314 0.00002774 -0.00003909 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43464949 -0.00055189 -0.00060456 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.26674885 -0.00071379 -0.00068911 0.00000049 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25640459 0.00061239 0.00063911 0.00000039 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21846422 0.00008057 0.00005098 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.21618900 -0.00055255 -0.00047735 0.00000026 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20816400 0.00017590 0.00016519 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.16790148 -0.00043448 -0.00033650 0.00000015 VJTIM 2 Mu2.0013 In2.009 In1.013 0.04997981 0.00091964 -0.00024015 -0.00000022 VJTIM 2 Mu2.0014 In2.009 In1.013 0.17078975 0.00043887 -0.00038366 -0.00000017 VJTIM 2 Mu2.0015 In2.009 In1.013 0.25899664 -0.00018168 0.00015589 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.83344306 0.00102277 0.00081350 0.00000083 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.60986979 0.00009551 0.00009297 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.59517107 -0.00096552 -0.00090625 0.00000088 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.56157232 -0.00014832 -0.00018279 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.51583258 -0.00001902 0.00003438 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.46615893 0.00021078 0.00022098 0.00000005 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.29825828 0.00009846 0.00007227 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.28791402 -0.00043900 -0.00046326 0.00000020 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.24997366 -0.00003812 -0.00002168 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.24769844 0.00040100 0.00036473 0.00000015 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.23967344 -0.00017036 -0.00016104 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.19941091 -0.00015176 -0.00013191 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.014 0.01847037 -0.00022322 0.00001604 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 0.13928032 -0.00020931 0.00014828 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 0.22748721 0.00012978 -0.00014588 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.014 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Mu1.0001 Se1.031 In2.009 In2.008 0.26442400 -0.00014835 0.00016772 -0.00000002 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.28569178 -0.00007296 0.00009166 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.12067135 -0.00001572 0.00000962 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.14432982 0.00029898 -0.00025560 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.15752586 -0.00132445 0.00120907 -0.00000160 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17647824 0.00012243 -0.00012071 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18578298 0.00093022 -0.00096267 -0.00000090 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.21380312 -0.00005056 0.00005384 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22955659 0.00053783 -0.00061539 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.24206669 0.00241999 -0.00286313 -0.00000693 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.26333447 -0.00017499 0.00021675 -0.00000004 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27975663 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Mu1.0001 Se2.015 In2.006 In1.017 0.25181499 0.00065421 -0.00080528 -0.00000053 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26895983 -0.00147141 0.00184392 -0.00000271 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29700443 -0.00048249 0.00058971 -0.00000028 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25765640 0.00027234 -0.00030596 -0.00000008 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28570100 -0.00030258 0.00043693 -0.00000013 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22856006 -0.00022535 0.00026344 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25660466 -0.00062799 0.00076280 -0.00000048 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21568595 -0.00100688 0.00115133 -0.00000116 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.24373054 -0.00081114 0.00094466 -0.00000077 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.29521269 0.00000144 0.00005963 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27625707 0.00008306 -0.00010587 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.26543680 0.00003286 -0.00003679 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.29348140 -0.00013346 0.00018568 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.23392737 0.00003466 -0.00007106 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.26197196 0.00020782 -0.00028834 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.22262394 0.00005678 -0.00006148 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.25066853 -0.00014860 0.00017135 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.19352760 0.00001631 -0.00001097 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.22157219 0.00010580 -0.00012009 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.27305434 -0.00007565 0.00008685 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.18065348 0.00006716 -0.00008679 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20869808 0.00020330 -0.00024885 -0.00000005 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.26018023 -0.00008527 0.00003466 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.28801880 0.00000728 0.00000317 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.25389977 0.00074819 -0.00089878 -0.00000067 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.28194436 -0.00001561 0.00002975 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.24307950 -0.00036702 0.00046870 -0.00000017 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.27112410 -0.00046378 0.00058171 -0.00000027 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.21157007 0.00147490 -0.00164281 -0.00000242 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23961466 -0.00035042 0.00043231 -0.00000015 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.29109681 -0.00124330 0.00158792 -0.00000197 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.20026664 -0.00021039 0.00022091 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22831123 0.00046847 -0.00055874 -0.00000026 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27979338 0.00073940 -0.00094866 -0.00000070 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.17117030 0.00022918 -0.00022681 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.19921489 0.00050166 -0.00054744 -0.00000027 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.25069704 0.00019967 -0.00026448 -0.00000005 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.27853561 -0.00012284 0.00012902 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.15829618 0.00104707 -0.00097272 -0.00000102 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.18634078 0.00015322 -0.00015619 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23782293 -0.00090228 0.00105981 -0.00000096 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.26566150 0.00056932 -0.00074043 -0.00000042 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.29224089 -0.00116949 0.00147433 -0.00000172 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.27101044 0.00003596 -0.00004935 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29466891 -0.00007593 0.00010144 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25970701 0.00003866 -0.00003656 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28336548 0.00001269 -0.00002644 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29656152 -0.00029273 0.00037628 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.23061067 0.00002949 -0.00001366 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25426914 -0.00003010 0.00006310 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26746518 -0.00021461 0.00027963 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28641756 -0.00012838 0.00015605 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29572230 0.00015132 -0.00015772 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21773655 0.00005600 -0.00005122 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.24139502 -0.00006844 0.00009935 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25459107 0.00006969 -0.00005887 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27354344 -0.00011772 0.00015845 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.28284819 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Mu2.0001 Se1.026 In2.005 In1.014 0.23207983 -0.00011875 0.00013526 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25103221 -0.00004960 0.00005229 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.26033695 0.00006802 -0.00009363 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28835709 -0.00005951 0.00009030 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18392188 -0.00011995 0.00012046 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20758036 0.00002513 -0.00001915 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.22077640 0.00006324 -0.00006782 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23972878 0.00017462 -0.00020925 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24903352 -0.00010238 0.00012458 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27705366 -0.00005351 0.00007310 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29280713 0.00011273 -0.00013479 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15482555 -0.00017166 0.00014246 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17848402 0.00003769 -0.00004769 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.19168006 0.00005868 -0.00004928 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.21063244 0.00019513 -0.00020913 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21993718 -0.00011193 0.00016201 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24795732 -0.00010522 0.00010523 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26371080 0.00021364 -0.00027118 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27622090 -0.00001655 -0.00000619 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29748867 -0.00000073 -0.00004781 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14195143 -0.00013806 0.00010974 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16560990 0.00004122 -0.00004647 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17880594 -0.00010220 0.00009497 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19775832 0.00010879 -0.00011558 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20706307 0.00001178 -0.00000675 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23508320 -0.00010752 0.00011747 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.25083668 0.00020391 -0.00024842 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.26334678 0.00006070 -0.00010864 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28461456 -0.00001430 0.00001159 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.27168935 -0.00070868 0.00087924 -0.00000062 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29534782 0.00009171 -0.00011964 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25781369 -0.00097911 0.00119227 -0.00000117 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.28147217 0.00006393 -0.00005381 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29466821 0.00039873 -0.00056823 -0.00000023 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18888332 0.00001645 -0.00004136 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.21254179 0.00040460 -0.00043762 -0.00000018 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22573783 -0.00059574 0.00070318 -0.00000042 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24469021 0.00040678 -0.00050884 -0.00000021 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25399495 -0.00022461 0.00026049 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.28201509 -0.00000126 -0.00000814 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29776857 0.00049436 -0.00058957 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17806305 0.00014365 -0.00014232 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20172153 -0.00006176 0.00006810 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21491757 -0.00120908 0.00137376 -0.00000166 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23386995 -0.00025782 0.00032865 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24317469 -0.00056786 0.00067775 -0.00000038 VJAIP 2 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Se1.029 In2.008 In1.016 0.15616872 0.00000719 -0.00003803 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.17192219 0.00042682 -0.00043058 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.18443229 -0.00008365 0.00011141 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.20570007 0.00012701 -0.00016814 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.22212223 0.00024017 -0.00034808 -0.00000008 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.23157271 0.00007894 -0.00012647 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.23844131 0.00024849 -0.00030747 -0.00000008 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.24114604 0.00014465 -0.00020146 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.25713477 -0.00003122 0.00005017 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26863024 -0.00024998 0.00037379 -0.00000009 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.27464869 -0.00016926 0.00022124 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.05016283 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Se1.036 In2.008 In1.017 0.22827192 0.00002499 -0.00002185 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.24426066 0.00007123 -0.00007922 -0.00000001 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.25575613 0.00015499 -0.00016167 -0.00000003 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.26177458 -0.00016801 0.00020199 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.28970330 -0.00039550 0.00050432 -0.00000020 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.29819569 0.00003007 -0.00003154 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.28428103 -0.00013865 0.00018066 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.20621514 0.00003199 -0.00002314 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22987361 0.00012155 -0.00013690 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.24306965 -0.00059161 0.00070226 -0.00000042 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.26202203 0.00012185 -0.00016177 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.27132677 0.00001351 0.00001373 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29934691 0.00002863 -0.00003183 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.19233949 0.00029228 -0.00030505 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21599796 -0.00003972 0.00003268 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22919400 -0.00013558 0.00016871 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24814638 -0.00021928 0.00027878 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25745112 -0.00008591 0.00008359 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28547126 0.00013922 -0.00017535 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.12340911 -0.00012202 0.00009507 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14706759 -0.00012184 0.00009819 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.16026363 -0.00045243 0.00043081 -0.00000019 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17921600 0.00007160 -0.00006356 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18852075 -0.00027068 0.00026238 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21654088 -0.00000902 0.00000730 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.23229436 -0.00000607 -0.00000727 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24480446 -0.00005776 0.00007990 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26607224 0.00017952 -0.00019495 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.28249440 -0.00001437 0.00001168 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.29194488 0.00073108 -0.00094996 -0.00000069 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29881348 0.00065277 -0.00084372 -0.00000055 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.11258885 -0.00026190 0.00018103 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13624732 -0.00030732 0.00025159 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14944336 0.00048081 -0.00040990 -0.00000020 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16839574 0.00031540 -0.00031036 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17770048 -0.00042669 0.00042567 -0.00000018 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20572062 -0.00007786 0.00008262 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.22147410 -0.00002240 0.00002577 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23398420 -0.00076652 0.00090402 -0.00000069 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25525197 -0.00002190 0.00000747 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.27167413 0.00079593 -0.00100999 -0.00000080 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.28112462 -0.00060042 0.00072140 -0.00000043 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28799321 0.00045634 -0.00059205 -0.00000027 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.29069794 0.00054835 -0.00073223 -0.00000040 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.08107941 0.00012392 -0.00006262 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10473788 -0.00036183 0.00023743 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11793393 0.00064100 -0.00046775 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13688630 -0.00029008 0.00023592 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14619105 -0.00047865 0.00042538 -0.00000020 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17421118 0.00015483 -0.00015247 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18996466 -0.00062466 0.00063966 -0.00000040 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20247476 -0.00140251 0.00151858 -0.00000213 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22374254 0.00004255 -0.00007807 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.24016470 -0.00007768 0.00008378 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24961518 -0.00106022 0.00126652 -0.00000134 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25648378 -0.00098343 0.00121589 -0.00000120 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25918851 0.00011547 -0.00020416 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27517724 -0.00106463 0.00132166 -0.00000141 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28667271 0.00069814 -0.00089715 -0.00000063 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29269116 0.00063869 -0.00081496 -0.00000052 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06977598 0.00000803 -0.00000304 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09343445 0.00025092 -0.00015193 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10663049 -0.00087957 0.00059045 -0.00000052 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12558287 0.00005206 -0.00003196 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13488762 0.00013663 -0.00011562 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16290775 -0.00002268 0.00001670 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17866123 0.00034686 -0.00035235 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19117133 0.00106958 -0.00111187 -0.00000119 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21243911 -0.00012154 0.00016366 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22886126 -0.00017246 0.00020503 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23831175 0.00144039 -0.00168721 -0.00000243 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24518034 0.00049255 -0.00060411 -0.00000030 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24788508 0.00033887 -0.00035439 -0.00000012 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.26387381 0.00073596 -0.00086535 -0.00000064 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27536928 -0.00053698 0.00069022 -0.00000037 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.28138773 -0.00048179 0.00064532 -0.00000031 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.04067964 0.00008147 -0.00001930 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.29864240 0.00018346 -0.00024956 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06433811 0.00012396 -0.00004819 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07753416 -0.00061369 0.00031557 -0.00000019 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09648653 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Mu2.0001 Se1.039 In2.009 In1.016 0.25229139 -0.00031073 0.00039218 -0.00000012 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.28022012 0.00048096 -0.00060617 -0.00000029 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28871250 -0.00085648 0.00110705 -0.00000095 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02780553 0.00009195 -0.00001562 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.28576829 -0.00008751 0.00011612 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.05146400 -0.00006898 0.00002484 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06466004 0.00009286 -0.00002969 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08361242 -0.00020117 0.00011123 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09291716 -0.00049648 0.00029594 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.12093730 0.00009571 -0.00006609 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13669078 -0.00027262 0.00022107 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14920088 -0.00055393 0.00048872 -0.00000027 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.17046866 0.00003673 -0.00002545 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18689081 -0.00023572 0.00026806 -0.00000006 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19634130 -0.00005911 0.00004228 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.20320989 -0.00048926 0.00053291 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20591462 -0.00007575 0.00005595 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.22190336 -0.00042791 0.00047129 -0.00000020 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23339882 0.00030008 -0.00034860 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23941728 0.00034420 -0.00038772 -0.00000013 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26734600 -0.00015092 0.00016651 -0.00000003 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27583839 -0.00006197 0.00008494 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25663753 0.00020302 -0.00028802 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28468213 0.00017418 -0.00024490 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24581727 -0.00012069 0.00012993 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27386186 0.00003277 -0.00005607 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23499700 0.00021455 -0.00026161 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26304160 0.00037244 -0.00047467 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29711386 0.00022348 -0.00029214 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28323821 -0.00006919 0.00010192 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21430783 -0.00017156 0.00019849 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24235243 -0.00008430 0.00009844 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29383458 -0.00018232 0.00025251 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20348757 -0.00017447 0.00019685 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23153216 0.00020428 -0.00024658 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28301431 0.00022770 -0.00028174 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17197813 -0.00031971 0.00031386 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.20002273 0.00007283 -0.00008654 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25150488 0.00039209 -0.00048063 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27934345 -0.00021955 0.00029313 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28581043 -0.00024859 0.00032551 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27193478 0.00023464 -0.00030671 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29997937 0.00010043 -0.00015207 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20300440 0.00019305 -0.00021331 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23104900 0.00014583 -0.00018168 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28253115 0.00021307 -0.00028914 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19218414 -0.00016460 0.00017217 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22022873 -0.00039018 0.00045588 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27171088 -0.00029012 0.00036424 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29954945 -0.00010101 0.00014342 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16067470 0.00028336 -0.00026542 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18871930 -0.00019330 0.00021388 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.24020145 -0.00049553 0.00059348 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26804002 0.00022616 -0.00028979 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29461941 -0.00021563 0.00026368 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14937127 0.00000788 -0.00001116 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17741587 0.00033066 -0.00034062 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22889802 0.00047826 -0.00056794 -0.00000027 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25673659 -0.00001844 0.00001802 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28331598 -0.00004716 0.00006527 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29282615 0.00030095 -0.00038825 -0.00000012 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29405459 0.00019332 -0.00025749 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25671409 -0.00017403 0.00022295 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28475869 0.00009169 -0.00010288 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24283844 0.00016357 -0.00021396 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27088303 0.00011203 -0.00016160 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17390806 0.00014598 -0.00014631 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20195266 0.00016529 -0.00019190 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25343481 0.00015678 -0.00020456 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.28127338 -0.00019875 0.00026870 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16308780 -0.00020662 0.00019559 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19113239 -0.00040868 0.00043418 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24261454 -0.00017194 0.00021193 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27045311 -0.00004903 0.00006931 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29703250 0.00034490 -0.00044925 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13157836 0.00017600 -0.00013862 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15962296 -0.00025248 0.00024195 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21110511 -0.00031763 0.00035834 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23894368 0.00022297 -0.00026027 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26552307 -0.00007639 0.00008369 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27503324 -0.00042660 0.00054591 -0.00000023 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27626168 -0.00001547 0.00002959 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29879965 -0.00059520 0.00078032 -0.00000046 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12027493 0.00007616 -0.00006239 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14831953 0.00047024 -0.00042380 -0.00000020 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19980168 0.00044866 -0.00050106 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22764025 -0.00009501 0.00010274 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25421964 -0.00015630 0.00019932 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26372981 0.00023915 -0.00030153 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26495825 0.00000470 -0.00001914 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28749622 0.00070326 -0.00091088 -0.00000064 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.09117859 0.00008178 -0.00005270 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11922319 0.00032978 -0.00025166 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.17070534 0.00023336 -0.00023931 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19854391 -0.00010194 0.00010692 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22512330 -0.00015371 0.00018876 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23463347 0.00008151 -0.00009875 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23586191 -0.00008593 0.00009788 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25839988 0.00043311 -0.00054374 -0.00000024 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27895487 -0.00021648 0.00027601 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28850420 0.00014032 -0.00018461 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24383998 0.00007690 -0.00008962 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27188457 0.00002765 -0.00003309 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22996432 0.00004124 -0.00005606 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25800892 0.00011210 -0.00014252 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16103395 -0.00006104 0.00005522 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18907854 0.00004851 -0.00006129 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24056069 -0.00003379 0.00004270 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26839926 -0.00003562 0.00005644 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29497865 0.00009746 -0.00011667 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15021368 -0.00024186 0.00022267 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17825828 -0.00013827 0.00014147 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22974043 0.00008365 -0.00008699 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25757900 -0.00005283 0.00006724 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28415839 0.00040357 -0.00052381 -0.00000021 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29366856 0.00027101 -0.00035273 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29489700 0.00000137 -0.00001479 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11870425 -0.00018665 0.00014012 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14674884 -0.00010388 0.00008845 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19823099 0.00020971 -0.00021988 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22606956 -0.00007965 0.00010513 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25264895 0.00024376 -0.00029333 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26215913 0.00033164 -0.00039888 -0.00000013 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26338757 -0.00007357 0.00007689 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28592554 -0.00002779 0.00003990 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10740082 0.00017372 -0.00012191 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13544541 0.00017872 -0.00014885 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18692756 -0.00016391 0.00016051 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21476613 0.00003615 -0.00004613 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24134552 -0.00026442 0.00031731 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25085570 -0.00034705 0.00041557 -0.00000014 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25208413 0.00009532 -0.00009921 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27462211 0.00013944 -0.00018145 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29517709 0.00039545 -0.00049559 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07830448 0.00012803 -0.00006778 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10634907 0.00014280 -0.00010256 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15783122 -0.00009873 0.00008528 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18566979 0.00001967 -0.00001508 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21224918 -0.00019686 0.00022994 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22175936 -0.00024691 0.00028475 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22298780 0.00010118 -0.00010659 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24552577 0.00010964 -0.00014308 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26608075 0.00030155 -0.00037383 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27563009 0.00026037 -0.00033875 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06543036 -0.00002817 0.00001125 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09347496 -0.00000286 -0.00000189 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14495711 0.00008195 -0.00007079 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.17279568 -0.00002951 0.00003658 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19937507 0.00004131 -0.00003563 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20888524 0.00006486 -0.00006374 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.21011368 -0.00002164 0.00002215 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23265165 -0.00000251 0.00000227 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25320664 -0.00008715 0.00009984 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.26275597 -0.00007890 0.00009336 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29844170 -0.00004796 0.00006276 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29265798 -0.00018469 0.00019595 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24398628 -0.00085301 0.00107390 -0.00000092 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27203088 -0.00002978 0.00011033 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19531459 0.00045083 -0.00049376 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22335918 0.00085103 -0.00099273 -0.00000084 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27484133 0.00133187 -0.00186741 -0.00000249 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23590184 -0.00092381 0.00109898 -0.00000102 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26394644 0.00007885 -0.00007369 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18723015 -0.00122305 0.00127280 -0.00000156 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21527474 0.00008907 -0.00014059 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26675689 0.00101172 -0.00119891 -0.00000121 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29459546 -0.00085579 0.00121281 -0.00000104 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17914571 -0.00054974 0.00052498 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20719030 0.00073096 -0.00085356 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25867245 0.00122476 -0.00147485 -0.00000181 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28651102 -0.00042436 0.00061791 -0.00000026 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27665450 0.00017733 -0.00017108 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20086938 -0.00065402 0.00072181 -0.00000047 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22891397 0.00006963 -0.00004890 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28039612 0.00040918 -0.00061514 -0.00000025 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15219768 -0.00028312 0.00023586 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.18024228 0.00054164 -0.00058817 -0.00000032 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23172442 0.00096719 -0.00127446 -0.00000123 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25956299 -0.00042559 0.00055953 -0.00000024 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28614239 0.00087074 -0.00106263 -0.00000093 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29565256 -0.00030024 0.00041193 -0.00000012 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29688100 -0.00042516 0.00045247 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14411324 -0.00073910 0.00062290 -0.00000046 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17215784 0.00040049 -0.00042879 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22363998 0.00100010 -0.00113353 -0.00000113 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25147855 -0.00048614 0.00064370 -0.00000031 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27805795 0.00168561 -0.00209270 -0.00000353 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28756812 -0.00026417 0.00034906 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28879656 -0.00022391 0.00021137 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.10908077 -0.00022697 0.00013913 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.13712537 0.00023097 -0.00020933 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.18860752 0.00062287 -0.00071088 -0.00000044 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.21644609 -0.00012528 0.00013730 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.24302548 0.00066486 -0.00077064 -0.00000051 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.25253565 -0.00012915 0.00016935 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.25376409 -0.00029938 0.00030754 -0.00000009 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.27630206 0.00002618 -0.00003010 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.29685705 0.00036830 -0.00046854 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25429720 0.00037405 -0.00046149 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28234179 -0.00028493 0.00031086 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17851208 -0.00017996 0.00016642 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20655667 0.00018984 -0.00020369 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25803882 0.00029190 -0.00031954 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28587739 -0.00007931 0.00010039 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12984038 -0.00083021 0.00067331 -0.00000056 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15788497 -0.00025615 0.00024328 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20936712 0.00042520 -0.00040961 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23720569 -0.00015414 0.00016097 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26378508 0.00171142 -0.00212946 -0.00000364 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27329526 -0.00078001 0.00097289 -0.00000076 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27452370 -0.00005053 0.00005092 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29706167 -0.00015903 0.00016670 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12175594 -0.00055696 0.00041214 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14980053 0.00100043 -0.00087384 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20128268 0.00151762 -0.00164590 -0.00000250 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22912125 -0.00036500 0.00037221 -0.00000014 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25570064 0.00134427 -0.00160797 -0.00000216 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26521082 -0.00061132 0.00073655 -0.00000045 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26643926 -0.00033820 0.00035962 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28897723 0.00154218 -0.00196460 -0.00000303 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08672347 -0.00060212 0.00034053 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11476807 0.00023526 -0.00015937 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16625022 0.00083323 -0.00075541 -0.00000063 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.19408879 -0.00028439 0.00028427 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.22066818 0.00129289 -0.00145984 -0.00000189 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23017835 -0.00026401 0.00031277 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23140679 -0.00039283 0.00042114 -0.00000017 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25394476 0.00054662 -0.00067130 -0.00000037 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27449975 0.00067602 -0.00084963 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.28404908 -0.00085555 0.00108388 -0.00000093 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.06436617 -0.00118072 0.00049129 -0.00000058 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.09241077 0.00078669 -0.00046464 -0.00000037 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.14389292 0.00142785 -0.00121081 -0.00000173 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.17173149 -0.00083980 0.00081349 -0.00000068 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19831088 0.00139683 -0.00145171 -0.00000203 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20782105 0.00097935 -0.00105837 -0.00000104 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20904949 -0.00024621 0.00020656 -0.00000005 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.23158746 0.00155874 -0.00179518 -0.00000280 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.25214244 -0.00043309 0.00050427 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.26169178 -0.00182215 0.00223761 -0.00000408 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29737751 -0.00063940 0.00079887 -0.00000051 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.27061301 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0.00006694 -0.00008555 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.013 0.25624749 0.00008479 -0.00014083 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.013 0.27519986 -0.00028528 0.00038841 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.28450461 -0.00001046 0.00001170 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.18788354 -0.00020727 0.00016508 -0.00000003 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.21154201 -0.00008507 0.00008818 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.22473805 0.00038246 -0.00042916 -0.00000016 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.24369043 0.00024615 -0.00037570 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.25299517 0.00022506 -0.00029307 -0.00000007 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.28101531 -0.00010714 0.00010258 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.29676879 0.00009166 -0.00006452 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.17658011 0.00014196 -0.00011446 -0.00000002 VJAIM 1 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Mu1.0001 Se1.028 In1.017 In1.014 0.24012106 0.00052026 -0.00059453 -0.00000031 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.26814119 0.00006127 -0.00010973 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.28389467 -0.00000602 0.00005492 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.29640477 -0.00014739 0.00024865 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.16370599 0.00026618 -0.00023161 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.18736446 0.00012217 -0.00009147 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.20056051 -0.00029135 0.00031016 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.21951288 -0.00058361 0.00066429 -0.00000039 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.22881763 -0.00031546 0.00034720 -0.00000011 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.25683776 0.00031007 -0.00032742 -0.00000010 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.27259124 -0.00023324 0.00031718 -0.00000007 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.28510134 0.00042188 -0.00058420 -0.00000025 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.13460965 0.00010794 -0.00005156 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.15826813 -0.00009520 0.00009892 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.17146417 -0.00033119 0.00030147 -0.00000010 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.016 0.19041654 -0.00004941 0.00011243 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.016 0.19972129 0.00007544 -0.00008871 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.016 0.22774142 -0.00001248 0.00004634 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.016 0.24349490 -0.00022733 0.00024019 -0.00000005 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.25600500 0.00040546 -0.00055677 -0.00000023 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.27727278 0.00012619 -0.00004319 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.29369494 -0.00051767 0.00082804 -0.00000043 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.29220702 -0.00014671 0.00020649 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.24353532 -0.00040918 0.00048544 -0.00000020 VJAIM 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26719379 -0.00008460 0.00012827 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In2.007 In2.006 0.28038983 0.00043089 -0.00057599 -0.00000025 VJAIM 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29934221 0.00054112 -0.00067667 -0.00000037 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.005 0.25717455 -0.00000635 0.00001392 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.005 0.28083302 0.00001737 -0.00003400 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.005 0.29402906 -0.00002124 0.00004338 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.006 0.20850285 -0.00001345 0.00000580 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.006 0.23216133 -0.00003034 0.00004508 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.006 0.24535737 -0.00000766 0.00000537 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.006 0.26430975 0.00003037 -0.00002614 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.006 0.27361449 0.00005166 -0.00005881 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.20041841 0.00008201 -0.00008187 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.22407689 0.00000159 -0.00001649 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23727293 0.00003330 -0.00002911 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25622531 -0.00009896 0.00010890 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.007 0.26553005 -0.00015934 0.00020025 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.007 0.29355019 0.00001025 -0.00000802 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23481725 0.00006474 -0.00008452 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25847572 -0.00019050 0.00023067 -0.00000004 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.005 0.27167176 -0.00026761 0.00037386 -0.00000010 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.005 0.29062414 -0.00031776 0.00041300 -0.00000013 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29992888 0.00002412 -0.00005946 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.006 0.18614555 0.00070732 -0.00072512 -0.00000051 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20980403 0.00027429 -0.00030110 -0.00000008 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.006 0.22300007 -0.00101812 0.00114980 -0.00000117 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.006 0.24195244 -0.00093693 0.00109555 -0.00000103 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.006 0.25125719 -0.00026300 0.00034886 -0.00000009 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27927732 0.00039579 -0.00049256 -0.00000019 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.006 0.29503080 -0.00037755 0.00048591 -0.00000018 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17806111 -0.00040342 0.00040594 -0.00000016 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.20171959 -0.00064279 0.00069274 -0.00000045 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21491563 0.00138778 -0.00154317 -0.00000214 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23386800 0.00046126 -0.00053690 -0.00000025 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24317275 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Mu1.0001 Se1.032 In2.009 In2.008 0.28569178 0.00009580 -0.00011680 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.28531620 -0.00013110 0.00018369 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.27244209 -0.00058165 0.00076389 -0.00000044 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27704427 0.00068656 -0.00083468 -0.00000057 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.26574084 -0.00041509 0.00050174 -0.00000021 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.29378544 -0.00043143 0.00052191 -0.00000023 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.23664450 0.00022306 -0.00026663 -0.00000006 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.26468910 -0.00034457 0.00041756 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.22377039 0.00083729 -0.00094204 -0.00000079 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.25181499 0.00039877 -0.00046387 -0.00000018 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26895983 -0.00034813 0.00038159 -0.00000013 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29700443 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Mu2.0001 Se1.026 In2.005 In1.012 0.27440953 0.00036404 -0.00044321 -0.00000016 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29336191 -0.00009080 0.00008227 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22673475 0.00010890 -0.00013265 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25039322 -0.00003592 0.00005419 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26358926 0.00052577 -0.00065185 -0.00000034 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28254164 -0.00017699 0.00023464 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29184638 0.00037496 -0.00048030 -0.00000018 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19522532 0.00005046 -0.00006329 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21888379 -0.00005869 0.00007164 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.23207983 -0.00013383 0.00017560 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25103221 -0.00013180 0.00016494 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.26033695 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Mu2.0001 Se1.027 In2.005 In1.016 0.21063244 -0.00000773 0.00001194 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21993718 0.00011671 -0.00009674 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24795732 0.00007833 -0.00008803 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26371080 -0.00011760 0.00011742 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27622090 -0.00001875 -0.00002557 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29748867 -0.00012190 0.00015426 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14195143 0.00012011 -0.00010097 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16560990 0.00000589 -0.00000761 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17880594 -0.00001153 0.00001746 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19775832 -0.00011584 0.00012036 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20706307 -0.00001773 0.00003071 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23508320 0.00009336 -0.00011268 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.017 0.25083668 -0.00015890 0.00018552 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.017 0.26334678 -0.00011573 0.00014178 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28461456 0.00007830 -0.00012575 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.010 0.27168935 0.00085770 -0.00108347 -0.00000093 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29534782 -0.00009730 0.00013344 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25781369 0.00097982 -0.00119325 -0.00000117 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.011 0.28147217 -0.00003981 0.00005453 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29466821 -0.00016959 0.00022498 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18888332 -0.00010403 0.00013816 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.012 0.21254179 -0.00059176 0.00069327 -0.00000041 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22573783 0.00081296 -0.00095526 -0.00000078 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24469021 -0.00034916 0.00041396 -0.00000014 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25399495 0.00046698 -0.00061409 -0.00000029 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.012 0.28201509 -0.00007090 0.00014625 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29776857 -0.00070468 0.00093108 -0.00000066 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17806305 0.00034753 -0.00034723 -0.00000012 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20172153 0.00023057 -0.00027482 -0.00000006 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21491757 0.00113725 -0.00128210 -0.00000146 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23386995 -0.00029709 0.00035665 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24317469 0.00054632 -0.00068366 -0.00000037 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.013 0.27119483 0.00008231 -0.00010305 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28694830 -0.00013913 0.00015706 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29945840 0.00006310 -0.00005367 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14655362 0.00025061 -0.00022462 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.014 0.17021209 -0.00000562 0.00000270 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.014 0.18340813 -0.00001539 0.00005002 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.014 0.20236051 -0.00038917 0.00038764 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.014 0.21166525 -0.00039313 0.00043623 -0.00000017 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.014 0.23968539 0.00010100 -0.00011362 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.014 0.25543887 -0.00043020 0.00054850 -0.00000024 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.014 0.26794897 -0.00028341 0.00042248 -0.00000012 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.014 0.28921675 0.00042396 -0.00066091 -0.00000028 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.015 0.13525019 -0.00006972 0.00006213 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15890866 -0.00013769 0.00016549 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.015 0.17210470 0.00015334 -0.00016441 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.015 0.19105708 0.00003148 -0.00004437 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.015 0.20036182 0.00052629 -0.00058516 -0.00000031 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.015 0.22838196 -0.00008180 0.00013846 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.015 0.24413544 -0.00011786 0.00018539 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.015 0.25664554 0.00027153 -0.00039283 -0.00000011 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.015 0.27791332 -0.00020597 0.00035608 -0.00000007 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.015 0.29433547 0.00020954 -0.00023672 -0.00000005 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10615385 -0.00002104 0.00005044 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.016 0.12981232 -0.00011287 0.00009440 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.016 0.14300836 0.00001084 -0.00003511 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.016 0.16196074 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Mu2.0001 Se1.026 In2.006 In1.017 0.13013425 0.00011571 -0.00009442 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.017 0.14908663 -0.00048139 0.00044954 -0.00000022 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.017 0.15839137 -0.00016174 0.00013923 -0.00000002 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.017 0.18641151 0.00015893 -0.00014220 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.017 0.20216498 -0.00047241 0.00049043 -0.00000023 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.017 0.21467508 -0.00018367 0.00020799 -0.00000004 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.017 0.23594286 -0.00005205 0.00004637 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.017 0.25236502 -0.00070382 0.00096741 -0.00000068 VJAIM 2 Mu2.0001 Se1.034 In2.006 In1.017 0.26181550 -0.00024491 0.00034511 -0.00000008 VJAIM 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26868410 -0.00090821 0.00116454 -0.00000106 VJAIM 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27138883 -0.00008587 0.00010142 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28737756 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Mu2.0001 Se1.029 In2.007 In1.012 0.27393065 -0.00003504 0.00007428 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.012 0.28968413 -0.00023484 0.00027631 -0.00000006 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16997861 0.00015747 -0.00014640 -0.00000002 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19363709 0.00020060 -0.00022377 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20683313 0.00062019 -0.00067331 -0.00000042 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22578550 -0.00008366 0.00010893 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23509025 0.00091218 -0.00109799 -0.00000100 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26311039 -0.00002451 0.00004685 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27886386 0.00004135 -0.00006870 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.013 0.29137396 0.00051065 -0.00066167 -0.00000034 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13846918 -0.00026585 0.00021041 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.014 0.16212765 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Mu2.0001 Se1.027 In2.007 In1.015 0.18297264 -0.00044205 0.00042898 -0.00000019 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.015 0.19227738 0.00001327 -0.00001810 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.015 0.22029752 0.00006853 -0.00004821 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.015 0.23605100 -0.00046677 0.00054820 -0.00000026 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.015 0.24856110 -0.00049910 0.00060616 -0.00000030 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.015 0.26982888 -0.00017373 0.00023617 -0.00000004 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.015 0.28625103 -0.00077794 0.00100311 -0.00000078 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.015 0.29570152 -0.00048260 0.00064362 -0.00000031 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.016 0.09806941 0.00015127 -0.00007198 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.016 0.12172788 0.00006482 -0.00004873 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.016 0.13492392 0.00005544 -0.00007463 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.016 0.15387630 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Mu2.0001 Se1.027 In2.008 In1.011 0.27050368 -0.00005366 0.00006075 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27980842 0.00025253 -0.00032926 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.012 0.14576641 -0.00004570 0.00005319 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.012 0.16942489 -0.00026603 0.00027215 -0.00000007 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.012 0.18262093 0.00059396 -0.00060635 -0.00000036 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.012 0.20157331 -0.00025553 0.00028205 -0.00000007 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.012 0.21087805 0.00032590 -0.00038142 -0.00000012 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.012 0.23889819 -0.00000013 0.00002355 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.012 0.25465166 -0.00030066 0.00037760 -0.00000011 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.012 0.26716176 0.00022223 -0.00027995 -0.00000006 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.012 0.28842954 -0.00030608 0.00043896 -0.00000013 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.013 0.13494615 0.00022399 -0.00018067 -0.00000004 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.013 0.15860462 0.00016957 -0.00016940 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.013 0.17180066 0.00072429 -0.00071380 -0.00000052 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.013 0.19075304 -0.00018953 0.00020794 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.013 0.20005778 0.00041524 -0.00045936 -0.00000019 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.013 0.22807792 0.00001497 -0.00001645 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.013 0.24383140 -0.00010554 0.00010613 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.013 0.25634150 0.00016901 -0.00020188 -0.00000003 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.013 0.27760928 0.00001033 0.00003387 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.013 0.29403143 -0.00029286 0.00038077 -0.00000011 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.014 0.10343671 -0.00001731 0.00000571 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.014 0.12709519 0.00007177 -0.00005670 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.014 0.14029123 -0.00001144 0.00002694 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15924361 0.00002033 -0.00002892 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16854835 -0.00005310 0.00005546 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.014 0.19656849 -0.00004250 0.00004270 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.014 0.21232196 0.00001506 0.00000003 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.014 0.22483206 0.00023990 -0.00022472 -0.00000005 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.014 0.24609984 0.00029203 -0.00039755 -0.00000012 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.014 0.26252200 -0.00018728 0.00023141 -0.00000004 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.014 0.27197248 -0.00000267 -0.00000404 0.00000000 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.014 0.27884108 0.00005629 -0.00007208 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.014 0.28154581 -0.00011372 0.00015130 -0.00000002 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.014 0.29753454 0.00025164 -0.00037901 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.09213328 0.00009501 -0.00005247 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.11579176 -0.00009951 0.00009150 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.12898780 0.00012888 -0.00010638 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.14794017 -0.00025461 0.00021124 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.15724492 0.00029153 -0.00027437 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.18526505 0.00015298 -0.00013078 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.015 0.20101853 -0.00016896 0.00021075 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.015 0.21352863 -0.00005397 0.00002399 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.23479641 -0.00017487 0.00024682 -0.00000004 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.25121857 -0.00001152 0.00003065 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.015 0.26066905 -0.00039359 0.00049389 -0.00000019 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26753765 0.00013679 -0.00019826 -0.00000003 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.27024238 -0.00029165 0.00035696 -0.00000010 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28623111 -0.00048176 0.00055029 -0.00000027 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.015 0.29772658 -0.00043282 0.00051877 -0.00000022 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 0.06303694 0.00003253 -0.00000068 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 0.08669542 -0.00010534 0.00006138 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.016 0.09989146 -0.00000659 -0.00000980 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.016 0.11884384 -0.00014154 0.00014191 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.016 0.12814858 0.00035513 -0.00027827 -0.00000010 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.016 0.15616872 0.00003711 -0.00002021 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.016 0.17192219 -0.00023347 0.00020524 -0.00000005 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.016 0.18443229 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Mu2.0001 Se1.027 In2.008 In1.017 0.10596972 -0.00010242 0.00008192 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.017 0.11527446 0.00018094 -0.00013111 -0.00000002 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.017 0.14329460 0.00001997 -0.00001037 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.15904808 -0.00020651 0.00018661 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.17155818 0.00012919 -0.00012150 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.19282596 -0.00000174 -0.00000356 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.20924811 -0.00018251 0.00026329 -0.00000005 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.21869860 -0.00015477 0.00019729 -0.00000003 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.22556719 -0.00017870 0.00023160 -0.00000004 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.017 0.22827192 0.00002782 -0.00003127 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.017 0.24426066 -0.00011313 0.00021225 -0.00000002 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.017 0.25575613 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Mu2.0001 Se1.025 In2.009 In1.011 0.21599796 0.00020470 -0.00022228 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22919400 -0.00042473 0.00049099 -0.00000021 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24814638 0.00032073 -0.00040250 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25745112 0.00044335 -0.00051936 -0.00000023 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28547126 -0.00018820 0.00022865 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.012 0.12340911 0.00019788 -0.00015683 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14706759 0.00024644 -0.00022051 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.16026363 0.00035531 -0.00031119 -0.00000011 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17921600 -0.00014348 0.00014851 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18852075 0.00059925 -0.00063700 -0.00000038 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21654088 0.00003911 -0.00005541 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.23229436 0.00008244 -0.00009485 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24480446 0.00041859 -0.00050265 -0.00000021 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26607224 -0.00031541 0.00040759 -0.00000013 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.012 0.28249440 -0.00000031 -0.00000838 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.012 0.29194488 -0.00074773 0.00091464 -0.00000068 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29881348 -0.00082376 0.00107731 -0.00000089 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.013 0.11258885 0.00038934 -0.00027283 -0.00000011 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13624732 0.00018514 -0.00014869 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14944336 0.00017116 -0.00013992 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16839574 -0.00048014 0.00046669 -0.00000022 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17770048 0.00008454 -0.00010921 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20572062 0.00014953 -0.00015737 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.013 0.22147410 -0.00043613 0.00050974 -0.00000022 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23398420 -0.00068514 0.00080200 -0.00000055 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25525197 0.00028808 -0.00032585 -0.00000009 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.013 0.27167413 -0.00099192 0.00127260 -0.00000126 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.013 0.28112462 -0.00056858 0.00072031 -0.00000041 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28799321 -0.00139448 0.00180277 -0.00000251 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.29069794 -0.00084779 0.00108046 -0.00000092 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.08107941 -0.00022682 0.00011801 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10473788 0.00023162 -0.00015424 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11793393 0.00024004 -0.00017542 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13688630 0.00044756 -0.00035090 -0.00000016 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14619105 0.00003054 -0.00003175 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17421118 -0.00023095 0.00022434 -0.00000005 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18996466 0.00048764 -0.00050496 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20247476 0.00026525 -0.00028525 -0.00000008 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22374254 0.00007897 -0.00004706 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.014 0.24016470 0.00039080 -0.00042896 -0.00000017 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24961518 -0.00017645 0.00021988 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25648378 0.00071754 -0.00082115 -0.00000059 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25918851 -0.00030644 0.00038445 -0.00000012 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27517724 0.00037446 -0.00043652 -0.00000016 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28667271 -0.00011661 0.00014847 -0.00000002 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29269116 0.00018239 -0.00021143 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06977598 0.00003217 -0.00001606 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09343445 -0.00006877 0.00003316 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10663049 -0.00008134 0.00005409 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12558287 -0.00007295 0.00005608 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13488762 0.00063384 -0.00050529 -0.00000032 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16290775 0.00001092 -0.00002164 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17866123 -0.00005803 0.00004286 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.19117133 0.00059290 -0.00061103 -0.00000036 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21243911 -0.00005714 0.00005083 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22886126 0.00001075 -0.00004207 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23831175 -0.00019053 0.00021545 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24518034 0.00024486 -0.00028853 -0.00000007 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24788508 -0.00040792 0.00047205 -0.00000019 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.26387381 0.00030459 -0.00035385 -0.00000011 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27536928 -0.00013284 0.00017997 -0.00000002 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.28138773 -0.00064753 0.00082934 -0.00000054 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.04067964 -0.00008191 0.00001695 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.29864240 0.00002057 -0.00002083 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06433811 0.00004736 -0.00002156 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07753416 -0.00016049 0.00007572 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09648653 0.00003640 -0.00003460 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10579128 0.00074930 -0.00049589 -0.00000037 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13381141 -0.00006317 0.00004383 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14956489 0.00011861 -0.00009466 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.16207499 0.00038490 -0.00036687 -0.00000014 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.18334277 -0.00042535 0.00039357 -0.00000017 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19976493 0.00027522 -0.00034169 -0.00000009 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20921541 -0.00029705 0.00033274 -0.00000010 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21608401 0.00056736 -0.00063270 -0.00000036 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21878874 -0.00022146 0.00026401 -0.00000006 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23477747 0.00058158 -0.00074428 -0.00000043 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24627294 -0.00028229 0.00035129 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.25229139 -0.00058434 0.00064306 -0.00000038 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.28022012 0.00035627 -0.00044744 -0.00000016 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28871250 0.00006810 -0.00008489 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02780553 -0.00015356 0.00002627 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.28576829 -0.00001516 0.00001848 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.05146400 0.00004108 -0.00001336 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06466004 0.00004846 -0.00001732 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08361242 0.00029905 -0.00016246 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09291716 0.00066122 -0.00038320 -0.00000025 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.12093730 -0.00013709 0.00009323 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13669078 0.00035269 -0.00028205 -0.00000010 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14920088 0.00055788 -0.00050453 -0.00000028 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.17046866 -0.00003550 0.00003840 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18689081 0.00042384 -0.00047252 -0.00000020 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19634130 -0.00021006 0.00020441 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.20320989 0.00062811 -0.00069755 -0.00000044 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20591462 0.00009292 -0.00011288 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.22190336 0.00041027 -0.00049274 -0.00000020 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23339882 -0.00027851 0.00033214 -0.00000009 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23941728 -0.00042450 0.00048813 -0.00000021 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26734600 0.00005746 -0.00006866 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27583839 0.00034952 -0.00041742 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24581727 0.00008309 -0.00007831 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27386186 -0.00002458 0.00005552 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29711386 -0.00025800 0.00035070 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28323821 0.00039907 -0.00051389 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21430783 0.00028088 -0.00031063 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24235243 0.00015359 -0.00017866 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29383458 0.00003830 -0.00004688 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20348757 -0.00053610 0.00057193 -0.00000031 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23153216 -0.00027492 0.00031027 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28301431 0.00020324 -0.00024295 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28581043 0.00034391 -0.00044499 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27193478 -0.00035341 0.00044586 -0.00000016 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29997937 0.00005489 -0.00005432 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20300440 -0.00027741 0.00029536 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23104900 -0.00001530 0.00000117 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28253115 -0.00003068 0.00003727 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19218414 0.00025864 -0.00026625 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22022873 0.00008299 -0.00009587 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27171088 -0.00020052 0.00024398 -0.00000005 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29954945 0.00009633 -0.00011440 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16067470 -0.00039669 0.00036126 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18871930 -0.00025408 0.00025402 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.24020145 0.00002790 -0.00003133 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26804002 -0.00023293 0.00028698 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29461941 0.00035794 -0.00045103 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25671409 0.00025039 -0.00030382 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28475869 -0.00012923 0.00017270 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24283844 -0.00024234 0.00030292 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27088303 0.00009571 -0.00009779 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17390806 -0.00018060 0.00016796 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20195266 0.00004168 -0.00006425 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25343481 -0.00001785 0.00001586 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.28127338 0.00004207 -0.00003842 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16308780 0.00014425 -0.00013075 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19113239 -0.00005910 0.00005308 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24261454 -0.00006970 0.00009550 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27045311 0.00016401 -0.00018779 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29703250 -0.00008020 0.00010924 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13157836 -0.00037209 0.00028984 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15962296 -0.00035923 0.00032614 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21110511 0.00011490 -0.00011720 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23894368 -0.00008194 0.00010006 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26552307 0.00042242 -0.00051734 -0.00000022 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27503324 0.00046250 -0.00058099 -0.00000027 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27626168 0.00013617 -0.00016892 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29879965 -0.00029664 0.00038594 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12027493 0.00008160 -0.00005996 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14831953 0.00019204 -0.00016487 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19980168 -0.00010486 0.00010196 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22764025 -0.00011794 0.00013044 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25421964 -0.00013971 0.00017041 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26372981 -0.00012082 0.00014855 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26495825 -0.00030850 0.00037717 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28749622 0.00018423 -0.00023336 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24383998 -0.00002287 0.00002717 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27188457 0.00002306 -0.00000846 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22996432 0.00009737 -0.00010371 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25800892 0.00011601 -0.00013977 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16103395 0.00007236 -0.00006288 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18907854 0.00013552 -0.00015166 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24056069 0.00000368 -0.00000157 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26839926 -0.00008637 0.00011607 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29497865 -0.00011163 0.00013473 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15021368 -0.00024262 0.00021586 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17825828 -0.00026559 0.00025437 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22974043 0.00016677 -0.00018078 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25757900 -0.00009322 0.00012147 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28415839 0.00036399 -0.00046387 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29366856 0.00048264 -0.00062336 -0.00000030 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29489700 -0.00011414 0.00014017 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11870425 -0.00014479 0.00010670 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14674884 -0.00027034 0.00023732 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19823099 0.00014037 -0.00015248 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22606956 0.00000336 -0.00000058 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25264895 0.00028596 -0.00035999 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26215913 0.00029066 -0.00037114 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26338757 -0.00011601 0.00014381 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28592554 -0.00025711 0.00033412 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10740082 0.00023120 -0.00015299 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13544541 0.00036791 -0.00029804 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18692756 -0.00018888 0.00019401 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21476613 0.00002779 -0.00003161 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24134552 -0.00041323 0.00049440 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25085570 -0.00043974 0.00053593 -0.00000024 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25208413 0.00019837 -0.00023718 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27462211 0.00036968 -0.00045606 -0.00000017 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29517709 0.00054598 -0.00070661 -0.00000039 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07830448 0.00019740 -0.00009733 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10634907 0.00030166 -0.00019907 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15783122 -0.00014247 0.00012893 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18566979 0.00001314 -0.00001550 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21224918 -0.00033262 0.00037024 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22175936 -0.00034764 0.00039824 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22298780 0.00012272 -0.00014457 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24552577 0.00029249 -0.00034792 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26608075 0.00039952 -0.00050263 -0.00000020 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27563009 0.00043701 -0.00053811 -0.00000024 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24398628 0.00103268 -0.00125578 -0.00000130 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27203088 0.00052482 -0.00069414 -0.00000036 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23590184 0.00023450 -0.00030895 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26394644 0.00013130 -0.00019485 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18723015 -0.00072274 0.00070812 -0.00000051 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21527474 -0.00010259 0.00003871 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26675689 -0.00043258 0.00057795 -0.00000025 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29459546 -0.00039153 0.00055209 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27665450 -0.00012491 0.00012352 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20086938 0.00049602 -0.00056358 -0.00000028 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22891397 0.00034965 -0.00042475 -0.00000015 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28039612 0.00009451 -0.00003565 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15219768 -0.00031714 0.00028904 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.18024228 0.00028511 -0.00028546 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23172442 -0.00010000 0.00013388 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25956299 0.00009272 -0.00009198 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28614239 0.00034936 -0.00046059 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29565256 0.00012331 -0.00015694 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29688100 -0.00005086 0.00008003 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14411324 0.00012886 -0.00010041 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17215784 -0.00007151 0.00011789 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22363998 0.00029314 -0.00035286 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25147855 0.00015024 -0.00018124 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27805795 -0.00000419 0.00002757 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28756812 -0.00000242 0.00000943 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28879656 -0.00071554 0.00089886 -0.00000064 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25429720 -0.00078079 0.00096237 -0.00000075 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28234179 0.00054747 -0.00066127 -0.00000036 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17851208 0.00001104 -0.00002516 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20655667 -0.00008542 0.00011351 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25803882 0.00021760 -0.00028091 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28587739 -0.00012854 0.00014310 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12984038 0.00080882 -0.00060924 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15788497 0.00059757 -0.00053402 -0.00000032 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20936712 -0.00031871 0.00030399 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23720569 0.00028069 -0.00032968 -0.00000009 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26378508 -0.00101137 0.00120080 -0.00000121 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27329526 -0.00102367 0.00128470 -0.00000132 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27452370 -0.00036590 0.00046002 -0.00000017 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29706167 0.00034110 -0.00043506 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12175594 -0.00111591 0.00081538 -0.00000091 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14980053 -0.00033983 0.00028557 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20128268 -0.00003375 0.00003483 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22912125 -0.00066630 0.00076265 -0.00000051 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25570064 0.00087949 -0.00106964 -0.00000094 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26521082 0.00116959 -0.00144397 -0.00000169 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26643926 -0.00003603 0.00004684 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28897723 -0.00014671 0.00018329 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08672347 -0.00010176 0.00005692 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11476807 0.00026115 -0.00018152 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16625022 -0.00020710 0.00019031 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.19408879 -0.00011564 0.00011580 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.22066818 -0.00028734 0.00032201 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23017835 -0.00009225 0.00012494 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23140679 0.00028290 -0.00032649 -0.00000009 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25394476 0.00032521 -0.00039374 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27449975 -0.00059703 0.00072921 -0.00000044 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.28404908 -0.00009293 0.00011419 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9896 1.9882 1.9876 1.9874 1 FE1 1s 0.3940 -0.1315 0.0157 -0.0509 0.0013 0.0014 0.0825 0.0086 0.0613 -0.0221 2 FE1 1s 0.6917 -0.2307 0.0258 -0.0952 0.0029 0.0029 0.1523 0.0164 0.1144 -0.0418 3 FE1 1s 0.4625 -0.1571 0.0357 -0.0749 0.0002 0.0017 0.1343 0.0131 0.1052 -0.0361 4 FE1 1s 0.0305 0.0061 0.0390 -0.0072 0.0206 0.0158 -0.0579 0.0292 0.0939 -0.0579 5 FE1 1s -0.0028 -0.0321 -0.0812 0.1564 -0.0977 -0.0339 0.0182 -0.1142 -0.2487 0.1786 6 FE1 1s -0.0052 0.0096 0.0103 -0.0314 -0.0159 -0.0176 0.0059 -0.0124 0.0736 0.0040 7 FE1 2px 0.0000 0.0000 0.0013 -0.0032 -0.0430 -0.0544 -0.0030 -0.0109 -0.0253 -0.0814 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0210 -0.2821 -0.3574 -0.0201 -0.0722 -0.1680 -0.5410 9 FE1 2px -0.0002 0.0001 0.0068 -0.0117 -0.1463 -0.1856 -0.0104 -0.0233 -0.0941 -0.3040 10 FE1 2px 0.0004 -0.0009 -0.0012 -0.0014 -0.0250 -0.0084 -0.0013 0.0018 -0.0002 0.0081 11 FE1 2px 0.0035 -0.0018 -0.0144 -0.0015 -0.0726 -0.1205 -0.0070 -0.0881 0.0352 0.1426 12 FE1 2pz 0.0006 -0.0010 -0.0936 0.0279 0.0004 -0.0001 0.0010 0.0059 0.0426 -0.0172 13 FE1 2pz 0.0038 -0.0063 -0.6177 0.1848 0.0030 -0.0002 0.0065 0.0394 0.2851 -0.1150 14 FE1 2pz -0.0033 -0.0015 -0.3289 0.0867 0.0022 0.0007 0.0228 0.0257 0.1899 -0.0743 15 FE1 2pz 0.0246 -0.0245 -0.0916 0.0987 -0.0107 -0.0102 -0.0581 -0.0359 -0.2671 0.1007 16 FE1 2pz 0.0294 -0.0116 -0.0455 0.0503 0.0405 0.0325 -0.0817 0.0266 -0.1658 -0.0037 17 FE1 3d0 -0.0009 0.0081 0.0088 0.0522 -0.0067 -0.0087 -0.0111 0.0070 -0.0063 0.0055 18 FE1 3d0 0.0036 0.0032 0.0046 0.0179 -0.0044 -0.0049 -0.0032 0.0017 0.0094 0.0015 19 FE1 3d0 -0.0036 0.0264 0.0244 -0.0827 0.0500 0.0404 -0.0244 0.0625 0.1391 -0.1122 20 FE1 3d1+ 0.0001 -0.0005 -0.0026 -0.0037 -0.0051 -0.0141 0.0012 -0.0311 0.0081 0.0217 21 FE1 3d1+ 0.0001 -0.0002 -0.0029 -0.0023 -0.0155 -0.0262 0.0001 -0.0351 0.0116 0.0336 22 FE1 3d1+ -0.0020 0.0020 -0.0028 -0.0115 -0.0860 -0.1431 0.0110 -0.0928 0.0757 0.1593 23 FE1 3d2+ -0.0001 -0.0001 0.0009 0.0015 0.0085 0.0112 -0.0013 0.0230 -0.0088 -0.0181 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0020 0.0144 0.0203 -0.0009 0.0246 -0.0125 -0.0262 25 FE1 3d2+ -0.0035 0.0034 0.0106 -0.0084 0.0248 -0.0131 0.0089 0.0379 0.0174 -0.0205 26 FE1 4f0 -0.0002 0.0000 -0.0022 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0015 0.0005 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0017 0.0025 0.0003 0.0010 0.0010 0.0033 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0006 0.0005 -0.0002 -0.0004 -0.0005 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1285 0.4003 -0.0143 0.0161 -0.0037 0.0006 0.0756 -0.0026 -0.0561 0.0154 31 FE2 1s 0.2286 0.7119 -0.0287 0.0294 -0.0069 0.0014 0.1428 -0.0056 -0.1125 0.0312 32 FE2 1s 0.1430 0.4533 -0.0133 0.0287 -0.0050 -0.0002 0.1182 -0.0016 -0.0728 0.0198 33 FE2 1s 0.0203 0.0292 0.0168 0.0492 -0.0156 -0.0078 -0.0961 -0.0232 -0.0030 0.0228 34 FE2 1s -0.0026 0.0229 0.0587 -0.1544 0.1063 0.0412 -0.0275 0.1180 0.1984 -0.1743 35 FE2 1s 0.0102 -0.0056 -0.0199 0.0269 0.0114 0.0112 -0.0243 0.0061 -0.0750 0.0058 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0018 -0.0684 0.0689 -0.0012 -0.0221 0.0013 -0.0082 37 FE2 2px -0.0002 -0.0005 -0.0052 -0.0121 -0.4527 0.4567 -0.0080 -0.1472 0.0085 -0.0548 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0064 -0.2302 0.2325 -0.0047 -0.0620 0.0031 -0.0290 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0010 -0.0544 -0.0038 0.0028 -0.0190 0.0122 0.0408 40 FE2 2px 0.0000 -0.0007 -0.0016 0.0033 -0.0359 0.0823 0.0033 -0.0403 -0.0143 -0.0307 41 FE2 2pz 0.0003 -0.0014 0.0248 0.0875 -0.0048 -0.0034 0.0368 0.0023 0.0172 -0.0053 42 FE2 2pz 0.0019 -0.0091 0.1635 0.5795 -0.0315 -0.0228 0.2447 0.0156 0.1156 -0.0355 43 FE2 2pz 0.0019 -0.0007 0.0877 0.2907 -0.0160 -0.0121 0.1123 0.0092 0.0796 -0.0236 44 FE2 2pz 0.0048 -0.0373 -0.0046 0.1344 -0.0115 -0.0091 0.0319 -0.0251 -0.2072 0.0754 45 FE2 2pz -0.0004 -0.0212 0.0018 0.0402 0.0151 0.0089 0.0360 0.0135 -0.0788 0.0017 46 FE2 3d0 0.0039 0.0027 0.0088 -0.0028 -0.0002 -0.0019 -0.0078 0.0031 0.0108 -0.0027 47 FE2 3d0 0.0040 0.0022 0.0029 0.0013 0.0011 0.0000 -0.0117 0.0000 -0.0099 0.0025 48 FE2 3d0 0.0102 -0.0308 -0.0402 0.0796 -0.0279 -0.0134 -0.0104 -0.0447 -0.1652 0.0843 49 FE2 3d1+ 0.0011 0.0023 0.0014 -0.0019 0.0077 -0.0250 -0.0047 0.0476 0.0013 0.0068 50 FE2 3d1+ 0.0005 0.0008 0.0002 -0.0022 0.0105 -0.0272 -0.0047 0.0393 0.0017 0.0075 51 FE2 3d1+ -0.0008 0.0010 0.0004 -0.0022 0.0041 -0.1029 0.0032 0.0059 0.0270 0.0685 52 FE2 3d2+ 0.0009 0.0040 -0.0012 -0.0003 0.0076 -0.0136 0.0004 0.0248 0.0008 0.0077 53 FE2 3d2+ 0.0003 0.0015 -0.0002 -0.0004 0.0070 -0.0183 -0.0002 0.0197 0.0018 0.0092 54 FE2 3d2+ 0.0023 0.0019 0.0007 -0.0011 0.0521 0.0526 -0.0146 0.0630 -0.0275 -0.0745 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0013 0.0010 0.0014 -0.0001 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0024 -0.0032 0.0013 0.0014 0.0006 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0012 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0003 0.0056 0.0117 -0.0231 -0.0062 -0.0479 0.0833 0.0189 0.0180 60 H1 1s 0.0015 0.0000 -0.0162 -0.0038 -0.0411 -0.0196 -0.0155 -0.0424 0.0063 0.0532 61 H23 1s 0.0010 0.0004 0.0105 0.0267 0.0246 0.0076 -0.0895 -0.0851 0.0401 -0.0320 62 H23 1s 0.0038 0.0022 -0.0233 -0.0010 0.0427 0.0214 -0.0421 0.0366 -0.0404 -0.0412 63 O1 1s -0.0210 -0.0099 -0.0709 -0.0762 0.1549 0.0295 0.1950 -0.3129 -0.0776 -0.0561 64 O1 1s 0.0236 0.0106 0.0795 0.0888 -0.2218 -0.0502 -0.2258 0.3304 0.1029 0.1034 65 O1 2px -0.0103 -0.0051 -0.0231 -0.0129 0.0207 0.0000 -0.0077 0.0278 0.0048 0.0147 66 O1 2px -0.0103 -0.0058 -0.0142 -0.0110 0.0424 0.0081 0.0073 0.0306 0.0007 -0.0127 67 O1 2px -0.0008 -0.0001 0.0161 0.0084 0.0576 0.0237 -0.0035 0.0803 -0.0066 -0.0607 68 O1 2pz 0.0069 -0.0136 0.0122 -0.0078 0.0010 -0.0499 -0.0221 0.0173 -0.0090 0.0037 69 O1 2pz 0.0059 -0.0101 0.0081 -0.0055 -0.0028 -0.0594 -0.0205 0.0086 -0.0051 0.0192 70 O1 2pz -0.0112 0.0323 0.0549 -0.1137 0.0643 0.1226 -0.0088 0.0893 0.1796 -0.2045 71 O1 3d0 0.0002 0.0001 -0.0009 -0.0008 0.0002 0.0005 0.0020 -0.0046 -0.0010 -0.0007 72 O1 3d1+ -0.0003 0.0009 0.0002 0.0004 -0.0003 0.0036 0.0003 0.0013 0.0025 -0.0020 73 O1 3d2+ 0.0007 0.0004 0.0029 0.0031 -0.0058 -0.0011 -0.0074 0.0118 0.0029 0.0026 74 O23 1s -0.0418 -0.0203 -0.1393 -0.1722 -0.1524 -0.0298 0.3503 0.3156 -0.1692 0.1152 75 O23 1s 0.0488 0.0250 0.1631 0.2057 0.2222 0.0537 -0.4167 -0.3322 0.1808 -0.1747 76 O23 2px 0.0111 0.0053 0.0242 0.0105 -0.0374 -0.0032 0.0059 0.0255 0.0025 0.0171 77 O23 2px 0.0109 0.0066 0.0179 0.0097 -0.0115 0.0009 -0.0102 0.0270 -0.0039 -0.0012 78 O23 2px -0.0003 0.0055 0.0034 -0.0050 0.1272 0.0573 -0.0062 0.1622 -0.0526 -0.1338 79 O23 2py 0.0162 0.0087 0.0384 0.0267 0.0401 -0.0027 0.0195 0.0182 -0.0080 0.0113 80 O23 2py 0.0179 0.0098 0.0226 0.0286 0.0479 0.0008 -0.0118 0.0126 -0.0243 0.0042 81 O23 2py -0.0014 -0.0013 -0.0191 -0.0067 -0.0253 -0.0275 0.0125 -0.0226 -0.0139 0.0503 82 O23 2pz 0.0136 -0.0246 0.0203 -0.0136 -0.0018 0.0488 -0.0362 -0.0158 -0.0143 0.0051 83 O23 2pz 0.0108 -0.0196 0.0153 -0.0070 0.0029 0.0625 -0.0312 -0.0055 -0.0261 -0.0119 84 O23 2pz -0.0287 0.0709 0.1127 -0.2600 0.0289 -0.0977 0.0074 0.0527 0.5241 -0.0998 85 O23 3d2- 0.0012 0.0007 0.0052 0.0058 0.0040 0.0006 -0.0117 -0.0107 0.0059 -0.0039 86 O23 3d1- 0.0005 -0.0015 -0.0004 -0.0003 -0.0001 0.0042 -0.0003 0.0007 -0.0058 0.0004 87 O23 3d0 0.0003 0.0002 -0.0016 -0.0016 -0.0001 -0.0005 0.0037 0.0045 -0.0022 0.0015 88 O23 3d1+ 0.0002 -0.0009 0.0001 -0.0003 -0.0003 -0.0001 -0.0001 -0.0005 -0.0024 0.0012 89 O23 3d2+ -0.0007 -0.0004 -0.0029 -0.0035 -0.0043 -0.0007 0.0068 0.0059 -0.0031 0.0022 90 N12 1s 0.0162 -0.0048 -0.0359 0.0263 -0.0297 -0.0379 -0.0452 -0.0413 -0.0616 0.0727 91 N12 2px -0.0348 0.0107 0.0841 -0.0632 0.0723 0.0906 0.1058 0.1010 0.1483 -0.1784 92 N12 2px -0.0331 0.0130 0.0852 -0.0629 0.1303 0.1697 0.0918 0.1526 0.1158 -0.2710 93 N12 2py -0.0605 0.0185 0.1464 -0.1093 0.1295 0.1629 0.1839 0.1780 0.2556 -0.3153 94 N12 2py -0.0558 0.0236 0.1382 -0.1155 0.1332 0.1518 0.1589 0.1840 0.2565 -0.3110 95 N12 2pz -0.0489 0.0152 0.1179 -0.0872 0.1059 0.1327 0.1488 0.1452 0.2055 -0.2564 96 N12 2pz -0.0625 0.0170 0.1518 -0.1075 0.1100 0.1477 0.1901 0.1576 0.2653 -0.2919 97 N3 1s 0.0076 -0.0022 -0.0133 0.0166 0.0320 0.0403 -0.0236 0.0312 -0.0583 -0.0373 98 N3 2px 0.0191 -0.0057 -0.0361 0.0456 0.0851 0.1066 -0.0636 0.0831 -0.1593 -0.0998 99 N3 2px 0.0108 -0.0063 -0.0204 0.0423 0.0982 0.1239 -0.0375 0.1003 -0.1483 -0.1302 100 N3 2pz -0.0358 0.0108 0.0666 -0.0859 -0.1718 -0.2150 0.1202 -0.1688 0.3087 0.2067 101 N3 2pz -0.0467 0.0130 0.0867 -0.1054 -0.2102 -0.2701 0.1533 -0.2051 0.3820 0.2551 102 N45 1s 0.0047 0.0139 -0.0048 -0.0302 -0.0139 0.0194 -0.0353 -0.0155 0.0385 -0.0129 103 N45 2px -0.0099 -0.0303 0.0107 0.0729 0.0331 -0.0454 0.0830 0.0370 -0.0977 0.0321 104 N45 2px -0.0078 -0.0296 0.0061 0.0693 0.0508 -0.1022 0.0685 0.0440 -0.0881 0.0605 105 N45 2py -0.0170 -0.0524 0.0186 0.1260 0.0613 -0.0833 0.1429 0.0675 -0.1690 0.0551 106 N45 2py -0.0109 -0.0477 0.0073 0.1139 0.0583 -0.0584 0.1050 0.0638 -0.1687 0.0411 107 N45 2pz 0.0137 0.0424 -0.0150 -0.1007 -0.0510 0.0685 -0.1149 -0.0557 0.1360 -0.0444 108 N45 2pz 0.0173 0.0470 -0.0224 -0.1280 -0.0500 0.0821 -0.1401 -0.0581 0.1541 -0.0582 109 N6 1s 0.0026 0.0075 -0.0016 -0.0161 0.0179 -0.0200 -0.0203 0.0193 0.0203 -0.0038 110 N6 2px 0.0111 0.0329 -0.0070 -0.0776 0.0889 -0.0962 -0.0963 0.0966 0.1011 -0.0222 111 N6 2px 0.0081 0.0311 -0.0001 -0.0737 0.1053 -0.1029 -0.0798 0.1120 0.0999 -0.0306 112 N6 2pz 0.0077 0.0229 -0.0048 -0.0533 0.0641 -0.0689 -0.0669 0.0691 0.0697 -0.0155 113 N6 2pz 0.0090 0.0251 -0.0077 -0.0650 0.0615 -0.0875 -0.0761 0.0652 0.0849 -0.0024 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9850 1.9816 1.9745 1.9729 1.9715 1.9692 1.9682 1.8536 1.0185 1 FE1 1s 0.0107 -0.0015 0.0028 -0.0350 -0.0396 0.0076 -0.0167 0.0098 -0.0035 0.0004 2 FE1 1s 0.0138 -0.0023 0.0047 -0.0706 -0.0810 0.0155 -0.0312 0.0194 -0.0062 0.0017 3 FE1 1s 0.0436 -0.0054 -0.0024 -0.0556 -0.0583 0.0115 -0.0434 0.0201 -0.0143 -0.0038 4 FE1 1s -0.0234 0.0155 0.0632 0.0932 0.0636 -0.0184 0.1473 -0.0513 0.0494 0.0167 5 FE1 1s 0.0773 -0.1235 -0.0166 -0.1906 -0.1288 0.0240 -0.3444 0.0992 -0.0130 0.0029 6 FE1 1s -0.0386 -0.0056 0.0014 -0.0023 0.0034 -0.0002 0.0148 -0.0102 0.0063 -0.0008 7 FE1 2px 0.0000 -0.0011 -0.0005 -0.0065 0.0014 -0.0130 -0.0013 -0.0077 -0.0005 -0.0005 8 FE1 2px 0.0001 -0.0074 -0.0031 -0.0448 0.0095 -0.0891 -0.0090 -0.0530 -0.0034 -0.0034 9 FE1 2px 0.0008 -0.0016 -0.0021 -0.0171 0.0008 -0.0434 -0.0045 -0.0202 -0.0008 0.0045 10 FE1 2px -0.0018 -0.0298 -0.0067 0.0042 0.0167 0.0501 0.0266 0.0629 -0.0006 0.0087 11 FE1 2px -0.0017 0.0620 -0.0089 -0.0177 0.0110 0.0026 0.0030 -0.0118 -0.0043 -0.0236 12 FE1 2pz 0.0180 -0.0013 0.0005 0.0102 0.0129 -0.0023 0.0010 -0.0015 -0.0002 0.0001 13 FE1 2pz 0.1213 -0.0088 0.0037 0.0699 0.0888 -0.0161 0.0073 -0.0106 -0.0012 0.0010 14 FE1 2pz 0.0729 -0.0063 0.0035 0.0394 0.0474 -0.0081 0.0136 -0.0091 0.0029 0.0012 15 FE1 2pz 0.0217 0.0050 -0.0221 -0.0585 -0.0284 0.0081 -0.1350 0.0469 -0.0517 -0.0270 16 FE1 2pz -0.0272 0.0310 -0.0005 0.0258 0.0136 -0.0015 0.0269 0.0010 -0.0122 -0.0026 17 FE1 3d0 -0.0192 0.0232 0.8094 -0.0325 -0.0271 -0.0038 0.1538 -0.0617 0.0683 0.0686 18 FE1 3d0 -0.0170 0.0084 0.3192 -0.0122 -0.0105 -0.0024 0.0666 -0.0269 0.0355 0.0271 19 FE1 3d0 -0.1218 0.0225 0.0499 0.0410 0.0049 -0.0006 0.1362 -0.0348 0.0244 0.0199 20 FE1 3d1+ 0.0013 0.0020 -0.0622 -0.0240 0.0122 -0.0467 -0.0153 -0.0180 -0.0114 0.5344 21 FE1 3d1+ -0.0002 0.0043 -0.0267 -0.0172 0.0089 -0.0226 -0.0090 -0.0195 -0.0059 0.1709 22 FE1 3d1+ 0.0162 0.0821 0.0010 -0.0084 -0.0084 -0.0314 -0.0245 -0.0399 0.0027 -0.0556 23 FE1 3d2+ -0.0006 -0.0011 0.0062 -0.0125 0.0184 0.0425 0.0105 0.0219 0.0000 -0.1363 24 FE1 3d2+ -0.0009 -0.0058 0.0038 -0.0123 0.0144 0.0254 0.0086 0.0148 -0.0008 -0.0375 25 FE1 3d2+ 0.0135 0.0880 -0.0040 0.0233 -0.0160 0.0099 -0.0086 0.0197 0.0063 0.0226 26 FE1 4f0 0.0008 0.0000 -0.0008 0.0006 0.0005 -0.0001 0.0012 -0.0006 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 -0.0004 -0.0004 0.0000 0.0002 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0019 -0.0003 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0004 0.0000 -0.0002 0.0007 0.0006 -0.0001 0.0011 -0.0005 0.0003 0.0001 30 FE2 1s 0.0710 -0.0031 -0.0189 -0.0062 -0.0259 0.0072 0.0590 -0.0183 0.0029 0.0026 31 FE2 1s 0.1349 -0.0068 -0.0406 -0.0135 -0.0551 0.0150 0.1237 -0.0387 0.0053 0.0054 32 FE2 1s 0.1319 -0.0010 -0.0205 -0.0053 -0.0348 0.0104 0.0961 -0.0317 0.0099 0.0045 33 FE2 1s -0.0147 -0.0163 0.0459 -0.0319 0.0528 -0.0196 -0.3289 0.1121 -0.0645 -0.0295 34 FE2 1s -0.0901 0.1244 -0.0138 0.1735 0.0958 -0.0121 0.4036 -0.1166 0.0159 0.0018 35 FE2 1s 0.0026 0.0078 -0.0024 0.0041 -0.0022 -0.0014 -0.0196 0.0117 -0.0049 -0.0006 36 FE2 2px 0.0010 0.0506 -0.0013 -0.0070 0.0056 -0.0034 0.0078 0.0148 -0.0002 -0.0001 37 FE2 2px 0.0069 0.3414 -0.0091 -0.0482 0.0390 -0.0235 0.0539 0.1029 -0.0017 -0.0006 38 FE2 2px 0.0045 0.1856 -0.0048 -0.0162 0.0122 -0.0121 0.0203 0.0375 0.0008 0.0005 39 FE2 2px 0.0000 -0.0679 0.0061 0.0308 -0.0379 -0.0104 -0.0579 -0.1107 0.0081 -0.0163 40 FE2 2px -0.0148 -0.2348 0.0090 -0.0140 0.0197 0.0303 0.0006 -0.0031 -0.0073 -0.0036 41 FE2 2pz -0.0487 0.0028 -0.0122 -0.0039 -0.0099 0.0022 0.0140 -0.0037 -0.0003 -0.0002 42 FE2 2pz -0.3284 0.0186 -0.0835 -0.0272 -0.0689 0.0151 0.0973 -0.0256 -0.0021 -0.0013 43 FE2 2pz -0.1912 0.0090 -0.0357 -0.0086 -0.0273 0.0060 0.0492 -0.0145 0.0063 0.0025 44 FE2 2pz 0.2504 0.0066 0.0212 -0.0266 0.0315 -0.0070 -0.1836 0.0574 -0.0573 -0.0273 45 FE2 2pz 0.1284 0.0220 -0.0015 0.0303 0.0081 -0.0053 0.0232 -0.0009 -0.0045 -0.0032 46 FE2 3d0 -0.0046 0.0053 0.0352 0.0600 0.0382 -0.0061 0.0693 -0.0263 -0.7567 -0.3600 47 FE2 3d0 -0.0047 0.0030 0.0107 0.0208 0.0190 -0.0042 0.0193 -0.0075 -0.2133 -0.0935 48 FE2 3d0 0.0745 -0.0385 0.0071 -0.0472 0.0132 0.0110 -0.0374 -0.0071 -0.0206 -0.0104 49 FE2 3d1+ 0.0034 0.1103 -0.0010 0.0669 -0.0512 0.0259 -0.0525 -0.1238 -0.2764 0.2728 50 FE2 3d1+ 0.0021 0.1019 -0.0024 0.0374 -0.0342 0.0081 -0.0328 -0.0666 -0.0732 0.0708 51 FE2 3d1+ 0.0237 0.2033 -0.0036 0.0241 -0.0350 -0.0284 -0.0311 -0.0231 0.0114 -0.0230 52 FE2 3d2+ 0.0035 0.0690 -0.0087 -0.0387 0.0063 0.0146 -0.0521 -0.1254 0.3652 -0.5410 53 FE2 3d2+ 0.0047 0.0658 -0.0041 -0.0207 0.0071 0.0062 -0.0235 -0.0703 0.0960 -0.1309 54 FE2 3d2+ -0.0219 0.0245 -0.0002 0.0110 -0.0053 0.0049 -0.0004 -0.0422 0.0010 0.0354 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 0.0026 -0.0007 0.0009 0.0003 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0019 -0.0001 -0.0007 0.0002 -0.0002 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0007 0.0009 0.0013 -0.0012 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0004 0.0001 0.0000 -0.0023 0.0007 -0.0003 -0.0002 59 H1 1s 0.0241 -0.0126 -0.0058 -0.1187 -0.0869 -0.1508 0.0818 0.0474 -0.0144 -0.0159 60 H1 1s -0.0302 -0.0649 0.0002 -0.0518 -0.0313 -0.0556 0.0417 0.0125 -0.0084 -0.0266 61 H23 1s 0.0458 0.0015 0.0002 -0.0796 -0.2124 0.2084 0.0614 -0.0739 -0.0163 0.0057 62 H23 1s -0.0524 0.0608 -0.0012 -0.0300 -0.0950 0.0829 0.0316 -0.0293 -0.0005 0.0252 63 O1 1s -0.1031 0.0507 0.0142 0.0133 -0.0122 -0.0492 0.0178 0.0169 -0.0056 -0.0300 64 O1 1s 0.1186 -0.1132 -0.0362 -0.0321 0.0490 0.1051 -0.0255 -0.0293 0.0067 0.0523 65 O1 2px 0.0049 -0.0096 -0.0243 -0.2453 -0.1822 -0.3203 0.1774 0.1043 -0.0266 -0.0366 66 O1 2px 0.0187 0.0283 -0.0047 -0.1946 -0.1463 -0.2701 0.1498 0.0859 -0.0274 -0.0425 67 O1 2px 0.0324 0.0849 0.0190 -0.0214 -0.0151 -0.0603 0.0137 0.0212 -0.0018 -0.0020 68 O1 2pz 0.0220 0.0158 -0.0347 0.1221 0.1378 0.1799 0.4022 0.2806 0.0611 0.0221 69 O1 2pz 0.0180 0.0392 -0.0271 0.1038 0.1077 0.1439 0.3190 0.2285 0.0548 0.0234 70 O1 2pz -0.1316 -0.1140 0.0117 0.0787 0.0583 0.0441 0.1985 -0.0090 0.0252 0.0399 71 O1 3d0 -0.0015 -0.0002 -0.0010 0.0044 0.0037 0.0073 -0.0071 -0.0047 0.0008 0.0006 72 O1 3d1+ -0.0011 -0.0029 0.0011 0.0013 0.0012 0.0028 -0.0023 -0.0008 0.0004 0.0020 73 O1 3d2+ 0.0039 -0.0027 0.0009 -0.0086 -0.0046 -0.0097 0.0046 0.0023 -0.0014 -0.0016 74 O23 1s -0.2103 -0.0238 0.0135 0.0000 0.0127 0.0497 0.0059 -0.0205 -0.0055 0.0254 75 O23 1s 0.2425 0.0796 -0.0525 0.0338 -0.0203 -0.1064 -0.0189 0.0365 0.0205 -0.0418 76 O23 2px -0.0031 -0.0237 0.0379 0.5964 -0.1910 -0.4028 -0.1101 0.2397 0.0777 -0.0604 77 O23 2px -0.0142 0.0136 0.0170 0.4898 -0.1669 -0.3414 -0.0887 0.2011 0.0760 -0.0529 78 O23 2px -0.0177 0.1962 -0.0154 0.1149 -0.0849 -0.0848 -0.0216 0.0493 0.0265 0.0384 79 O23 2py -0.0018 0.0186 0.0080 -0.1570 0.6223 -0.2776 -0.0845 0.0441 -0.0115 0.0151 80 O23 2py -0.0217 0.0389 -0.0155 -0.1352 0.4982 -0.2276 -0.0792 0.0382 -0.0051 0.0055 81 O23 2py -0.0284 -0.0093 -0.0339 -0.0515 0.0658 -0.0313 0.0015 0.0030 0.0001 -0.0227 82 O23 2pz 0.0288 -0.0277 -0.0788 0.2181 0.0831 -0.2014 0.4000 -0.5962 0.0829 0.0364 83 O23 2pz 0.0214 -0.0501 -0.0558 0.1777 0.0724 -0.1653 0.3200 -0.4798 0.0704 0.0269 84 O23 2pz -0.2096 0.2197 -0.0012 0.1503 0.0720 -0.0676 0.3321 -0.1574 0.0530 -0.0095 85 O23 3d2- 0.0068 0.0012 0.0023 -0.0047 -0.0102 0.0127 0.0026 -0.0046 -0.0016 0.0008 86 O23 3d1- 0.0012 -0.0031 -0.0015 0.0012 -0.0032 0.0024 0.0017 -0.0007 -0.0012 0.0015 87 O23 3d0 -0.0027 0.0007 -0.0020 0.0025 0.0088 -0.0094 -0.0058 0.0083 0.0003 -0.0003 88 O23 3d1+ 0.0014 -0.0006 -0.0012 -0.0027 0.0013 0.0024 0.0019 -0.0024 -0.0003 -0.0002 89 O23 3d2+ -0.0039 -0.0010 -0.0012 0.0013 0.0079 -0.0039 -0.0021 0.0009 0.0000 0.0001 90 N12 1s -0.0323 0.0077 -0.0039 -0.0104 -0.0033 -0.0019 -0.0105 -0.0009 -0.0038 -0.0064 91 N12 2px 0.0753 -0.0163 0.0034 0.0253 0.0106 0.0069 0.0264 0.0054 0.0087 0.0221 92 N12 2px 0.0501 -0.0427 0.0171 0.0320 0.0115 -0.0034 0.0444 -0.0027 0.0087 0.0463 93 N12 2py 0.1306 -0.0293 0.0077 0.0458 0.0151 0.0059 0.0435 0.0021 0.0152 0.0322 94 N12 2py 0.0949 0.0011 0.0244 0.0545 0.0182 0.0106 0.0640 0.0027 0.0181 0.0538 95 N12 2pz 0.1045 -0.0229 0.0251 0.0317 0.0114 0.0061 0.0368 0.0011 0.0130 0.0295 96 N12 2pz 0.1458 -0.0443 -0.0010 0.0527 0.0300 0.0063 0.0515 0.0026 0.0169 0.0501 97 N3 1s -0.0171 -0.0032 -0.0009 0.0025 -0.0059 0.0032 -0.0041 0.0083 -0.0008 0.0051 98 N3 2px -0.0458 -0.0070 0.0075 0.0062 -0.0169 0.0081 -0.0095 0.0212 -0.0010 0.0113 99 N3 2px -0.0152 -0.0103 -0.0047 0.0040 -0.0192 0.0084 -0.0233 0.0275 -0.0008 0.0364 100 N3 2pz 0.0862 0.0150 0.0037 -0.0121 0.0314 -0.0164 0.0229 -0.0431 0.0042 -0.0363 101 N3 2pz 0.1178 0.0323 -0.0071 -0.0119 0.0446 -0.0234 0.0245 -0.0609 0.0060 -0.0671 102 N45 1s -0.0873 -0.0688 0.0001 -0.0014 0.0082 0.0039 0.0166 -0.0014 0.0024 0.0008 103 N45 2px 0.2151 0.1691 0.0011 0.0011 -0.0174 -0.0113 -0.0437 -0.0009 -0.0010 -0.0042 104 N45 2px 0.1991 0.2975 -0.0007 0.0050 -0.0238 -0.0208 -0.0392 0.0287 -0.0032 -0.0060 105 N45 2py 0.3723 0.3069 0.0015 0.0059 -0.0320 -0.0167 -0.0717 0.0127 -0.0094 0.0026 106 N45 2py 0.2943 0.2518 0.0042 -0.0055 -0.0198 -0.0146 -0.0665 -0.0071 -0.0091 0.0058 107 N45 2pz -0.2994 -0.2526 -0.0008 -0.0031 0.0227 0.0131 0.0513 -0.0056 0.0120 0.0043 108 N45 2pz -0.3696 -0.2887 -0.0033 -0.0122 0.0525 0.0309 0.1390 -0.0452 0.0032 0.0003 109 N6 1s -0.0386 0.0715 -0.0032 0.0065 -0.0047 -0.0044 0.0054 -0.0063 0.0041 0.0016 110 N6 2px -0.1896 0.3598 -0.0169 0.0304 -0.0232 -0.0213 0.0307 -0.0277 0.0175 0.0096 111 N6 2px -0.1555 0.4062 -0.0194 0.0334 -0.0256 -0.0275 0.0369 -0.0220 0.0241 0.0147 112 N6 2pz -0.1305 0.2581 -0.0120 0.0177 -0.0144 -0.0138 0.0185 -0.0171 0.0174 0.0068 113 N6 2pz -0.1535 0.2827 -0.0130 0.0273 -0.0175 -0.0214 0.0484 -0.0306 0.0158 0.0034 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9910 0.1587 0.0239 0.0216 0.0208 0.0189 0.0177 0.0171 0.0128 1 FE1 1s -0.0004 -0.0021 -0.0001 0.0296 -0.1085 -0.0151 -0.0012 -0.0240 -0.0102 0.0634 2 FE1 1s -0.0007 -0.0049 -0.0005 0.0794 -0.2891 -0.0401 -0.0043 -0.0555 -0.0247 0.1930 3 FE1 1s -0.0013 -0.0041 0.0004 0.0272 -0.0844 -0.0124 0.0031 -0.0505 -0.0189 -0.0226 4 FE1 1s 0.0069 0.0096 -0.0108 -0.1998 0.6269 0.0557 -0.0082 0.2438 0.0951 -0.3119 5 FE1 1s -0.0157 0.0373 0.0648 1.1221 -0.8697 -0.0356 -0.0104 -0.3152 0.0260 -0.1352 6 FE1 1s -0.0034 0.0092 0.0031 0.0184 -0.0315 0.0047 -0.0026 -0.0039 0.0088 -0.0034 7 FE1 2px 0.0000 0.0016 -0.0001 -0.0006 -0.0015 0.0094 -0.0082 -0.0026 0.0165 0.0001 8 FE1 2px -0.0001 0.0115 -0.0005 -0.0052 -0.0123 0.0755 -0.0680 -0.0222 0.1368 0.0004 9 FE1 2px 0.0025 -0.0027 -0.0013 0.0026 0.0046 -0.0244 0.0055 0.0060 -0.0337 0.0007 10 FE1 2px 0.0018 -0.0279 0.0337 0.0005 0.0095 -0.0424 0.1871 0.0701 -0.3535 0.0030 11 FE1 2px -0.0161 0.0304 -0.0134 -0.0127 -0.0079 0.0559 -0.0113 0.0007 -0.0021 -0.0014 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0032 0.0142 0.0019 0.0005 0.0057 0.0013 -0.0072 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0255 0.1164 0.0157 0.0040 0.0466 0.0111 -0.0616 14 FE1 2pz 0.0001 0.0001 0.0006 -0.0160 -0.0033 0.0002 -0.0011 -0.0110 0.0002 0.0258 15 FE1 2pz -0.0012 -0.0049 0.0026 0.0782 -0.1904 -0.0009 0.0090 -0.1151 -0.0494 0.0414 16 FE1 2pz 0.0087 -0.0194 -0.0147 -0.2053 0.1577 0.0053 0.0057 0.0736 -0.0128 0.0655 17 FE1 3d0 -0.0083 -0.0310 0.0086 -0.1543 -0.0824 -0.0105 0.0274 -0.3994 -0.1049 -0.3704 18 FE1 3d0 -0.0040 -0.0037 0.0016 0.1311 0.0768 0.0074 -0.0374 0.5122 0.1414 0.5803 19 FE1 3d0 0.0085 -0.0178 -0.0120 -0.1811 0.1138 -0.0204 -0.0038 0.1827 0.0143 0.1286 20 FE1 3d1+ -0.2011 -0.6698 -0.0046 0.0044 0.0216 -0.0632 -0.0387 0.0248 -0.0137 0.0283 21 FE1 3d1+ -0.0691 -0.2087 -0.0026 -0.0080 -0.0140 0.0278 0.0605 -0.0343 0.0002 -0.0486 22 FE1 3d1+ -0.0363 0.0814 -0.0444 0.0212 -0.0047 0.0034 -0.1067 -0.0404 0.1743 -0.0060 23 FE1 3d2+ -0.8559 0.1723 -0.0038 0.0003 0.0122 -0.0770 -0.0201 -0.0172 0.0444 -0.0047 24 FE1 3d2+ -0.2584 0.0465 0.0027 -0.0021 -0.0089 0.0588 -0.0047 0.0146 -0.0207 0.0116 25 FE1 3d2+ 0.0094 -0.0294 -0.0418 0.0200 0.0049 -0.0364 0.0341 -0.0092 -0.0524 -0.0329 26 FE1 4f0 0.0000 0.0003 0.0001 -0.0062 -0.0083 -0.0011 -0.0005 -0.0041 -0.0002 0.0042 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0006 -0.0021 -0.0020 -0.0008 0.0060 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0009 -0.0050 -0.0004 -0.0003 -0.0004 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0001 -0.0001 -0.0001 0.0004 0.0001 -0.0020 30 FE2 1s 0.0000 0.0021 -0.0028 -0.1368 -0.0299 -0.0102 -0.0031 -0.0063 -0.0073 0.0717 31 FE2 1s -0.0001 0.0043 -0.0070 -0.3742 -0.0790 -0.0292 -0.0080 -0.0199 -0.0230 0.2052 32 FE2 1s 0.0000 0.0031 -0.0025 -0.1006 -0.0278 -0.0026 -0.0037 0.0103 0.0073 0.0418 33 FE2 1s -0.0029 -0.0123 0.0246 1.2029 0.1761 0.0757 0.0296 -0.0561 0.0099 -0.7262 34 FE2 1s 0.0165 -0.0420 -0.0677 -1.3888 0.7580 0.0237 0.0089 0.2997 -0.0441 0.3803 35 FE2 1s 0.0023 -0.0059 -0.0039 -0.0063 0.0245 -0.0107 0.0010 -0.0059 -0.0096 -0.0108 36 FE2 2px 0.0006 0.0002 0.0013 0.0002 -0.0017 0.0148 0.0058 0.0058 -0.0214 -0.0004 37 FE2 2px 0.0043 0.0012 0.0094 0.0021 -0.0134 0.1197 0.0465 0.0479 -0.1760 -0.0033 38 FE2 2px 0.0017 -0.0003 -0.0093 -0.0008 0.0047 -0.0364 -0.0201 -0.0143 0.0509 0.0013 39 FE2 2px -0.0223 0.0252 -0.0210 0.0047 0.0205 -0.2626 -0.1045 -0.1285 0.5003 0.0115 40 FE2 2px 0.0044 -0.0107 0.0788 -0.0034 -0.0052 0.0426 0.0203 0.0140 -0.0098 0.0091 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0084 -0.0126 -0.0024 0.0001 -0.0117 -0.0040 -0.0081 42 FE2 2pz 0.0002 -0.0004 -0.0004 -0.0691 -0.1018 -0.0197 0.0008 -0.0948 -0.0325 -0.0665 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0137 0.0237 0.0036 -0.0023 0.0483 0.0162 0.0607 44 FE2 2pz 0.0001 -0.0112 0.0002 0.3144 0.2016 0.0708 0.0145 0.0850 0.0219 -0.0774 45 FE2 2pz 0.0027 -0.0087 -0.0130 -0.1984 0.1573 -0.0165 0.0007 0.0207 -0.0205 0.0145 46 FE2 3d0 0.0015 -0.2808 -0.0735 0.0556 -0.1441 0.0000 0.0081 -0.2070 -0.0155 -0.0900 47 FE2 3d0 0.0005 -0.0721 -0.0189 -0.0472 0.1491 -0.0235 -0.0088 0.2421 -0.0013 0.0935 48 FE2 3d0 0.0003 0.0121 0.0307 0.0735 0.0271 0.1033 0.0029 0.0828 0.0375 0.0127 49 FE2 3d1+ -0.0099 0.2172 0.7674 -0.0018 -0.0263 0.0892 0.0107 -0.0232 -0.0280 -0.0206 50 FE2 3d1+ -0.0061 0.0561 0.1633 -0.0047 0.0376 -0.0689 -0.0065 0.0599 -0.0023 0.0401 51 FE2 3d1+ -0.0173 0.0282 -0.1078 0.0307 0.0083 -0.1525 -0.0513 -0.0550 0.1676 -0.0090 52 FE2 3d2+ -0.0049 -0.4345 0.4278 0.0036 0.0322 -0.0882 0.0142 0.0599 -0.1181 0.0245 53 FE2 3d2+ -0.0032 -0.0977 0.0863 0.0011 -0.0466 0.0985 -0.0046 -0.0848 0.1012 -0.0460 54 FE2 3d2+ 0.0106 -0.0144 -0.0369 -0.0348 0.0049 0.0100 -0.0189 -0.0261 0.1519 0.0155 55 FE2 4f0 0.0000 0.0002 0.0000 0.0000 0.0062 0.0004 0.0001 0.0065 0.0020 0.0081 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0001 0.0016 -0.0010 0.0011 0.0025 -0.0063 0.0018 57 FE2 4f2+ 0.0001 0.0005 -0.0009 -0.0004 0.0000 0.0043 -0.0010 0.0011 0.0017 0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 -0.0018 -0.0015 -0.0010 -0.0001 0.0022 -0.0019 59 H1 1s -0.0023 0.0143 0.0277 -0.0018 -0.0476 -0.0051 -0.3260 0.2171 -0.0845 -0.1375 60 H1 1s -0.0098 0.0263 0.0374 -0.0792 -0.1365 0.0234 -0.3862 0.1695 -0.1244 -0.0776 61 H23 1s 0.0019 -0.0246 -0.0304 -0.0271 -0.1284 -0.0505 0.2822 0.4137 0.2153 -0.2735 62 H23 1s 0.0098 -0.0280 -0.0382 -0.1589 -0.3176 -0.1245 0.3451 0.3022 0.2054 -0.1539 63 O1 1s -0.0148 0.0280 0.0603 0.1060 0.1569 -0.0872 -0.2016 0.1686 -0.0314 -0.3592 64 O1 1s 0.0282 -0.0417 -0.0512 -0.0508 -0.0278 0.0765 0.1523 -0.0899 -0.0293 -0.0761 65 O1 2px -0.0110 0.0298 0.0931 0.1758 0.4025 -0.1009 0.6382 -0.2281 0.2111 0.1641 66 O1 2px -0.0128 0.0359 0.0642 0.0224 -0.0320 0.0347 -0.1338 0.0863 -0.0127 -0.0523 67 O1 2px 0.0024 0.0050 -0.0124 0.0700 0.0362 0.0178 -0.0139 0.0580 0.0128 -0.0234 68 O1 2pz 0.0381 -0.0523 0.1520 0.3689 -0.2252 -0.0643 -0.2586 -0.1639 0.6150 0.0552 69 O1 2pz 0.0368 -0.0517 0.0784 -0.1031 0.1147 0.0086 0.1609 0.0851 -0.3417 -0.0508 70 O1 2pz 0.0246 -0.0512 0.0400 -0.3944 0.2381 0.0083 0.1040 0.1328 -0.1329 0.0717 71 O1 3d0 -0.0012 -0.0009 -0.0012 -0.0048 -0.0183 0.0059 0.0227 -0.0476 0.0114 -0.0248 72 O1 3d1+ 0.0010 -0.0025 0.0061 0.0083 0.0001 -0.0011 0.0046 0.0058 -0.0070 0.0032 73 O1 3d2+ -0.0003 0.0015 0.0053 0.0116 0.0200 0.0031 -0.0417 0.0567 -0.0055 -0.0170 74 O23 1s 0.0153 -0.0330 -0.0608 0.2049 0.2481 0.1390 0.1958 0.3594 0.1818 -0.7388 75 O23 1s -0.0300 0.0529 0.0500 -0.0735 0.0008 -0.0570 -0.1289 -0.2087 -0.0383 -0.1386 76 O23 2px -0.0738 -0.0532 0.0345 -0.2450 -0.5561 0.8141 0.4043 0.2448 0.2907 -0.1200 77 O23 2px -0.0730 -0.0420 0.0188 0.0073 0.1176 -0.5638 -0.1604 -0.1143 -0.1356 0.0223 78 O23 2px 0.0056 -0.0360 -0.0839 -0.0095 -0.0004 -0.3322 -0.0733 -0.0930 -0.0396 -0.0026 79 O23 2py 0.0297 0.0871 0.0935 -0.3145 -0.5984 -0.8615 0.4036 0.3409 0.1610 -0.2485 80 O23 2py 0.0245 0.0936 0.0605 -0.0298 -0.0118 0.3881 -0.0340 -0.1124 0.0134 0.1080 81 O23 2py -0.0064 0.0399 0.0245 -0.0949 -0.0999 0.1543 0.0239 -0.0800 -0.0092 0.0537 82 O23 2pz -0.0412 0.0883 -0.1330 0.8041 -0.4442 0.0076 0.2576 0.0922 -0.6122 0.0946 83 O23 2pz -0.0412 0.0800 -0.0665 -0.2524 0.2177 0.0088 -0.1553 -0.0419 0.3490 -0.0649 84 O23 2pz -0.0168 0.0243 -0.0965 -0.7605 0.4849 -0.0049 -0.1044 0.1449 0.1190 0.0887 85 O23 3d2- 0.0013 -0.0011 -0.0045 0.0200 0.0323 -0.0067 0.0375 0.0959 0.0416 -0.0300 86 O23 3d1- -0.0004 -0.0026 0.0050 -0.0144 0.0011 -0.0121 0.0022 -0.0042 -0.0043 -0.0070 87 O23 3d0 0.0012 0.0016 0.0018 -0.0054 -0.0268 -0.0063 -0.0173 -0.0782 -0.0399 -0.0399 88 O23 3d1+ 0.0024 -0.0010 0.0025 -0.0106 -0.0029 0.0106 0.0090 -0.0042 -0.0180 -0.0077 89 O23 3d2+ 0.0020 0.0027 0.0036 -0.0120 -0.0116 -0.0187 -0.0071 -0.0501 -0.0159 0.0274 90 N12 1s -0.0033 0.0076 -0.0016 0.0164 -0.0327 0.0064 -0.0025 -0.0082 0.0090 0.0294 91 N12 2px 0.0034 -0.0271 0.0034 -0.0376 0.0735 -0.0090 0.0177 0.0141 -0.0359 -0.0733 92 N12 2px 0.0339 -0.0607 0.0152 -0.0594 0.0697 -0.0041 0.0074 0.0367 -0.0083 0.0023 93 N12 2py 0.0252 -0.0386 0.0047 -0.0658 0.1294 -0.0233 0.0117 0.0207 -0.0308 -0.1227 94 N12 2py 0.0266 -0.0683 -0.0097 -0.0776 0.1120 -0.0191 0.0425 0.0536 -0.0382 -0.0134 95 N12 2pz 0.0127 -0.0339 0.0038 -0.0390 0.0999 -0.0100 0.0084 0.0591 -0.0145 -0.0498 96 N12 2pz 0.0276 -0.0572 0.0125 -0.0729 0.1248 -0.0127 0.0430 0.0010 -0.0523 -0.0710 97 N3 1s 0.0043 -0.0101 0.0009 0.0094 -0.0134 -0.0147 0.0025 0.0001 -0.0151 0.0187 98 N3 2px 0.0144 -0.0229 0.0020 0.0240 -0.0294 -0.0353 0.0038 0.0164 -0.0313 0.0602 99 N3 2px 0.0257 -0.0540 0.0023 0.0446 -0.0423 -0.0243 0.0283 -0.0195 -0.0354 -0.0063 100 N3 2pz -0.0294 0.0637 -0.0040 -0.0424 0.0684 0.0674 -0.0198 0.0070 0.0763 -0.0789 101 N3 2pz -0.0524 0.1068 -0.0123 -0.0499 0.0682 0.0690 -0.0542 -0.0247 0.0848 -0.0423 102 N45 1s 0.0008 0.0001 0.0228 -0.0513 0.0051 0.0160 0.0053 0.0160 -0.0151 0.0528 103 N45 2px -0.0021 -0.0005 -0.0615 0.1128 -0.0086 -0.0271 -0.0171 -0.0405 0.0590 -0.1087 104 N45 2px -0.0060 0.0148 -0.1049 0.1017 -0.0062 -0.0386 -0.0021 -0.0035 -0.0285 -0.0348 105 N45 2py -0.0023 0.0030 -0.1061 0.1978 -0.0090 -0.0584 -0.0148 -0.0495 0.0494 -0.1841 106 N45 2py -0.0001 -0.0010 -0.0975 0.1341 -0.0120 0.0002 -0.0172 -0.0260 0.0928 -0.0474 107 N45 2pz 0.0013 0.0017 0.0887 -0.1442 0.0014 0.0345 0.0129 0.0281 -0.0473 0.1438 108 N45 2pz 0.0062 -0.0047 0.1207 -0.2782 0.0542 0.1329 0.0230 0.1066 -0.0395 0.1203 109 N6 1s -0.0010 0.0017 -0.0233 -0.0248 0.0053 -0.0168 -0.0077 -0.0003 0.0189 0.0257 110 N6 2px -0.0035 0.0088 -0.1233 -0.1106 0.0183 -0.0732 -0.0316 -0.0034 0.0811 0.1041 111 N6 2px -0.0034 0.0094 -0.1580 -0.0935 0.0146 -0.0539 -0.0201 -0.0166 0.0579 0.0311 112 N6 2pz -0.0016 0.0060 -0.0878 -0.0691 0.0051 -0.0387 -0.0183 -0.0114 0.0534 0.0688 113 N6 2pz -0.0039 0.0134 -0.1092 -0.1132 0.0332 -0.0533 -0.0238 0.0144 0.0657 0.0510 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0089 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0584 -0.0720 0.0516 -0.0379 -0.0231 0.0306 -0.1427 0.0018 0.0306 -0.0053 2 FE1 1s -0.1592 -0.2293 0.1594 -0.1278 -0.0801 0.1116 -0.4899 0.0171 0.1249 -0.0224 3 FE1 1s -0.0676 0.0355 -0.0058 0.0424 0.0327 -0.0621 0.1467 -0.0494 -0.1116 0.0229 4 FE1 1s 0.6165 0.7233 -0.5390 0.2180 0.1735 -0.1744 1.4450 0.2027 -0.0085 -0.0079 5 FE1 1s -0.9393 -0.1295 0.3942 -0.5159 -0.4147 0.8295 1.8139 0.9471 1.1660 -0.1636 6 FE1 1s -0.0386 0.0604 -0.0092 -0.0433 -0.0284 0.0491 0.1947 0.0849 0.0982 -0.0113 7 FE1 2px -0.0111 -0.0154 -0.0302 0.0178 0.0130 0.0317 -0.0053 0.0358 -0.0318 -0.0223 8 FE1 2px -0.0971 -0.1363 -0.2691 0.1647 0.1212 0.3003 -0.0497 0.3392 -0.3113 -0.2174 9 FE1 2px 0.0547 0.0842 0.1605 -0.1211 -0.0885 -0.2403 0.0440 -0.3063 0.3022 0.2182 10 FE1 2px 0.1290 0.1437 0.2841 -0.3250 -0.2899 -0.5030 0.0534 -0.5033 0.3712 0.0936 11 FE1 2px -0.0126 0.0271 0.0491 0.0580 -0.1411 0.0715 0.0262 -0.1861 0.0512 0.0938 12 FE1 2pz -0.0230 -0.0369 0.0267 -0.0206 -0.0116 0.0168 0.0354 0.0236 0.0329 -0.0051 13 FE1 2pz -0.1993 -0.3260 0.2365 -0.1904 -0.1083 0.1604 0.3353 0.2283 0.3284 -0.0514 14 FE1 2pz 0.1565 0.2275 -0.1716 0.1437 0.0808 -0.1226 -0.2996 -0.1835 -0.2807 0.0432 15 FE1 2pz 0.0513 0.2075 -0.1408 0.2888 0.1788 -0.3426 -1.1389 -0.5952 -0.6393 0.1315 16 FE1 2pz 0.2014 -0.1366 -0.0074 0.1654 0.0989 -0.2044 -0.5212 -0.2794 -0.3402 0.0483 17 FE1 3d0 -0.1495 -0.1300 0.0933 0.0911 0.0194 -0.0598 -0.0321 -0.1208 -0.1675 0.0451 18 FE1 3d0 0.3439 0.2617 -0.1984 -0.2052 -0.0713 0.1740 0.1107 0.3488 0.5023 -0.1263 19 FE1 3d0 0.0810 -0.0232 -0.0092 -0.1463 0.0104 -0.0750 0.2260 0.1317 0.1390 -0.0617 20 FE1 3d1+ 0.0221 0.0750 0.0730 0.2681 -0.3932 0.2384 0.0077 0.0570 -0.1136 0.1007 21 FE1 3d1+ -0.0275 -0.1155 -0.1023 -0.4840 0.7236 -0.5576 -0.0346 -0.0103 0.2200 -0.2673 22 FE1 3d1+ -0.0029 0.0174 -0.0583 0.1549 0.1093 0.2907 0.0154 0.0615 -0.0937 0.0229 23 FE1 3d2+ -0.0311 -0.0870 -0.1559 -0.0575 -0.2439 -0.3752 -0.0184 0.2001 -0.0521 0.0882 24 FE1 3d2+ 0.0374 0.1206 0.2066 0.1236 0.3464 0.7538 0.0464 -0.4341 0.0898 -0.1354 25 FE1 3d2+ 0.0373 0.0410 0.0516 -0.0227 0.0877 0.0645 0.0275 -0.0980 0.0074 -0.0191 26 FE1 4f0 0.0268 0.0254 -0.0216 0.0028 -0.0023 0.0066 -0.0138 0.0224 0.0486 -0.0108 27 FE1 4f1+ -0.0069 -0.0030 0.0031 0.0144 0.0015 -0.0074 -0.0011 0.0057 0.0217 -0.0357 28 FE1 4f2+ 0.0007 -0.0016 -0.0061 -0.0047 0.0029 0.0046 0.0017 -0.0085 -0.0033 -0.0021 29 FE1 4f3+ 0.0017 0.0036 -0.0021 -0.0028 -0.0016 0.0030 -0.0063 0.0047 0.0118 -0.0018 30 FE2 1s 0.0472 -0.0736 0.0176 0.0419 0.0196 -0.0172 0.1389 0.0010 0.0008 -0.0027 31 FE2 1s 0.1311 -0.2494 0.0654 0.1470 0.0699 -0.0645 0.4894 -0.0062 -0.0062 -0.0060 32 FE2 1s 0.0558 0.0853 -0.0435 -0.0605 -0.0332 0.0411 -0.1797 0.0409 0.0411 -0.0106 33 FE2 1s -0.6765 0.6774 -0.1351 -0.2506 -0.1103 0.0787 -1.3369 -0.2005 -0.1950 0.0990 34 FE2 1s 1.0046 -0.4848 -0.1097 0.5606 0.3985 -0.7877 -1.8144 -0.9549 -1.0813 0.1142 35 FE2 1s 0.0299 0.0161 -0.0276 0.0414 0.0311 -0.0486 -0.1914 -0.0850 -0.1059 0.0160 36 FE2 2px -0.0046 -0.0145 -0.0326 -0.0052 -0.0281 0.0066 0.0065 -0.0453 0.0157 -0.0222 37 FE2 2px -0.0388 -0.1279 -0.2863 -0.0479 -0.2572 0.0615 0.0602 -0.4277 0.1487 -0.2198 38 FE2 2px 0.0255 0.0821 0.1856 0.0313 0.2036 -0.0547 -0.0539 0.3967 -0.1551 0.2062 39 FE2 2px 0.0493 0.1808 0.4112 0.1700 0.4626 0.0801 -0.0701 0.5679 -0.1817 0.2318 40 FE2 2px -0.0157 0.0398 0.0778 0.0543 0.0617 -0.0545 -0.0316 0.1918 -0.0779 -0.0723 41 FE2 2pz -0.0296 0.0385 -0.0108 -0.0179 -0.0064 0.0109 0.0327 0.0201 0.0216 -0.0035 42 FE2 2pz -0.2531 0.3367 -0.0944 -0.1643 -0.0588 0.1032 0.3048 0.1950 0.2128 -0.0343 43 FE2 2pz 0.1829 -0.2196 0.0555 0.1191 0.0417 -0.0741 -0.2714 -0.1555 -0.1751 0.0278 44 FE2 2pz 0.1711 -0.5014 0.1885 0.3392 0.1304 -0.2886 -1.1199 -0.5940 -0.6066 0.1215 45 FE2 2pz 0.2103 0.0085 -0.0931 0.1517 0.1149 -0.1986 -0.5267 -0.2743 -0.3173 0.0438 46 FE2 3d0 0.3706 -0.0338 -0.0636 0.0075 -0.0450 0.0737 -0.0182 0.1498 0.2709 -0.0548 47 FE2 3d0 -0.7322 0.0359 0.1322 0.0825 0.1329 -0.2155 -0.0035 -0.4040 -0.6761 0.1315 48 FE2 3d0 -0.0675 -0.0720 0.0991 -0.0272 -0.0933 0.0487 -0.4177 -0.0835 -0.0307 0.0396 49 FE2 3d1+ 0.1251 -0.0293 -0.0476 -0.2140 0.0004 0.1275 0.0243 0.0728 -0.0991 0.3330 50 FE2 3d1+ -0.2429 0.0268 0.0381 0.3713 0.0441 -0.2164 -0.0407 -0.1301 0.1470 -0.5771 51 FE2 3d1+ 0.0070 0.0385 0.0466 0.1626 0.1174 0.1312 0.0060 0.1111 0.0022 -0.0036 52 FE2 3d2+ -0.1499 -0.0463 -0.0945 0.2439 0.1588 -0.0366 -0.0350 0.0063 0.2019 0.2284 53 FE2 3d2+ 0.2791 0.0539 0.1069 -0.4647 -0.2794 0.1257 0.0696 0.0327 -0.4250 -0.4403 54 FE2 3d2+ 0.0093 0.0435 0.1278 -0.0947 0.0282 -0.1011 -0.0234 -0.0020 -0.0336 -0.0141 55 FE2 4f0 0.0051 0.0017 -0.0035 -0.0109 -0.0071 0.0113 0.0211 0.0212 0.0394 -0.0115 56 FE2 4f1+ 0.0037 0.0020 0.0096 0.0122 -0.0076 -0.0050 -0.0076 0.0350 -0.0099 -0.0083 57 FE2 4f2+ 0.0041 0.0020 0.0143 0.0054 0.0092 -0.0134 -0.0135 0.0203 -0.0131 -0.0102 58 FE2 4f3+ 0.0052 -0.0013 0.0041 0.0059 0.0090 -0.0049 -0.0062 0.0015 -0.0133 0.0094 59 H1 1s 0.0177 -0.0137 0.1185 0.0502 -0.0325 -0.0650 -0.0326 0.0640 0.0118 -0.0379 60 H1 1s 0.0306 -0.0015 0.0828 0.0415 -0.0098 -0.0170 -0.0229 0.0564 0.0170 0.0232 61 H23 1s 0.0096 -0.1451 -0.0200 -0.0993 0.0125 0.0739 -0.0188 -0.0827 -0.0811 0.0729 62 H23 1s 0.0332 -0.1120 -0.0325 -0.0308 0.0064 0.0243 -0.0010 -0.0432 0.0334 -0.0341 63 O1 1s 0.2231 0.1359 0.6176 0.1140 -0.0429 -0.0726 0.0027 -0.0111 0.0570 -0.3350 64 O1 1s 0.0828 0.0298 0.1570 0.0225 0.0197 -0.0893 -0.0174 0.0374 0.0484 -0.2789 65 O1 2px 0.0107 0.0501 0.1966 0.1233 -0.0941 0.0135 -0.0010 0.0085 0.0030 -0.1305 66 O1 2px -0.0444 0.0078 -0.1843 -0.0659 0.0102 0.1409 0.0463 -0.1281 -0.0573 0.1071 67 O1 2px -0.0151 -0.0350 -0.2170 -0.0938 0.0087 0.0536 0.0004 -0.0332 -0.0095 0.0200 68 O1 2pz -0.0427 -0.0787 -0.0458 0.0949 0.0108 -0.1928 0.1785 -0.2988 -0.0100 -0.0581 69 O1 2pz 0.0257 0.0683 0.0490 -0.1720 0.0704 0.1188 -0.3920 0.5302 -0.0368 -0.0715 70 O1 2pz 0.1611 0.0286 0.0290 -0.0575 0.2483 -0.1666 -0.4845 0.4937 -0.2993 -0.1198 71 O1 3d0 0.0482 0.0578 0.0292 -0.0784 0.0665 0.0545 0.0187 -0.0747 -0.0293 0.0224 72 O1 3d1+ 0.0215 0.0036 0.0097 -0.0160 0.0983 -0.0562 -0.3308 0.2429 -0.1856 -0.2235 73 O1 3d2+ -0.0050 0.0005 0.0722 0.0553 -0.0516 -0.0185 -0.0248 0.0444 -0.0150 -0.0718 74 O23 1s 0.1044 -0.5392 -0.4697 0.0407 0.0326 0.0572 0.0245 0.0574 0.1776 0.2767 75 O23 1s 0.0752 -0.1287 -0.1351 0.0908 -0.0233 0.0502 -0.0040 0.0130 0.1952 0.2199 76 O23 2px -0.0416 0.2257 0.3412 0.2334 -0.0630 -0.2002 -0.0353 0.0848 0.1081 0.0463 77 O23 2px 0.0977 -0.2724 -0.3851 -0.3428 0.0893 0.4564 0.0457 -0.2136 -0.2224 -0.1490 78 O23 2px 0.0466 -0.2368 -0.3216 -0.2458 0.1456 0.2041 0.0622 -0.1487 -0.0936 -0.1610 79 O23 2py 0.0439 0.0867 -0.0473 0.0164 -0.0748 0.1324 -0.0101 -0.0334 -0.0391 -0.1836 80 O23 2py -0.0397 -0.0979 0.1318 0.1220 -0.0476 -0.0901 -0.0147 -0.0273 0.0481 0.2353 81 O23 2py -0.0208 -0.1184 0.0131 0.1205 -0.0349 -0.0163 0.0278 0.0163 0.0419 0.1065 82 O23 2pz 0.1134 -0.0744 0.0689 0.2564 0.1594 -0.0539 0.3051 0.0404 -0.4170 0.1298 83 O23 2pz -0.1075 0.0898 -0.0590 -0.3155 -0.3061 0.2094 -0.6543 -0.2136 0.6770 -0.0410 84 O23 2pz 0.2907 0.0540 -0.2137 -0.1031 -0.1708 -0.0551 -0.7167 -0.6382 0.1853 0.0734 85 O23 3d2- -0.0272 -0.0440 0.0350 0.0036 -0.0240 -0.0940 -0.0313 0.0005 0.0156 0.2118 86 O23 3d1- -0.0593 -0.0049 0.0221 0.0975 0.2618 -0.0205 0.4719 0.3018 -0.0592 -0.2094 87 O23 3d0 0.0080 0.0455 -0.1046 0.1527 -0.0637 -0.0627 -0.0271 0.1040 0.1503 -0.0442 88 O23 3d1+ 0.0172 -0.0007 0.0102 -0.1122 -0.1908 -0.1460 0.3162 0.1522 -0.3051 -0.0955 89 O23 3d2+ -0.0222 0.0804 0.0858 0.2434 -0.1112 -0.2024 -0.0272 0.1402 0.2295 0.1124 90 N12 1s -0.0680 -0.0994 0.0440 -0.0239 -0.0133 0.0425 -0.0211 0.0624 0.0374 -0.0333 91 N12 2px 0.1332 0.1782 -0.0633 0.0164 0.0758 -0.1063 0.0482 -0.1287 -0.0525 0.0412 92 N12 2px 0.0211 -0.0342 -0.1229 -0.0943 0.0367 -0.2300 -0.0647 0.0653 0.0545 -0.0783 93 N12 2py 0.2204 0.2923 -0.1506 0.0596 0.0319 -0.2061 0.0800 -0.1753 -0.1209 0.1055 94 N12 2py 0.0963 0.0479 -0.0328 -0.1212 0.1543 -0.2520 -0.0853 0.0871 0.0361 -0.1074 95 N12 2pz 0.2112 0.2775 -0.1371 0.0377 0.0637 -0.1489 0.0706 -0.1462 -0.0581 0.0661 96 N12 2pz 0.0792 0.0500 -0.0683 -0.0991 0.0499 -0.2275 -0.1238 0.0757 0.0909 -0.0942 97 N3 1s -0.0129 -0.0264 0.0427 -0.0443 -0.0254 0.0056 0.0036 -0.0217 0.0094 0.0313 98 N3 2px -0.0101 -0.0289 0.0678 -0.0873 -0.0666 0.0068 0.0018 -0.0358 0.0156 0.0647 99 N3 2px -0.0272 -0.0442 -0.0037 -0.0918 0.0666 -0.1522 -0.0057 0.1036 0.1036 -0.0968 100 N3 2pz 0.0617 0.1109 -0.1680 0.2283 0.0760 0.0722 0.0049 0.0818 -0.0633 -0.1074 101 N3 2pz 0.0319 0.0761 0.0034 0.1361 -0.0935 0.3562 -0.0145 -0.1433 -0.1269 0.1851 102 N45 1s 0.0625 -0.1083 0.0088 0.0456 -0.0150 -0.0267 0.0056 -0.0537 -0.0184 -0.0499 103 N45 2px -0.0926 0.1955 0.0030 -0.1083 0.0202 0.0629 -0.0146 0.1014 0.0205 0.1244 104 N45 2px -0.0563 -0.0021 -0.0888 0.0347 -0.0095 0.0904 0.0071 0.0450 0.0456 0.0036 105 N45 2py -0.2030 0.3249 -0.0260 -0.1204 0.0663 0.0847 -0.0351 0.1762 0.0839 0.1958 106 N45 2py -0.0821 0.0888 0.0560 -0.0929 -0.0226 0.0091 -0.0020 -0.0015 0.0601 0.0468 107 N45 2pz 0.2013 -0.2855 0.0093 0.1294 -0.0395 -0.0687 0.0297 -0.1315 -0.0145 -0.1698 108 N45 2pz 0.0444 -0.0570 0.0392 -0.0714 -0.0835 -0.0284 -0.1747 -0.0267 0.0009 -0.0379 109 N6 1s 0.0380 -0.0414 0.0351 0.0154 0.0402 -0.0029 -0.0030 0.0167 -0.0240 0.0596 110 N6 2px 0.1319 -0.1400 0.1250 0.0608 0.1618 -0.0057 -0.0055 0.0694 -0.0762 0.2629 111 N6 2px 0.0759 -0.0448 -0.0005 0.0150 0.0302 -0.0173 -0.0041 -0.0297 0.0363 0.0176 112 N6 2pz 0.1275 -0.1077 0.0894 0.0360 0.1035 -0.0013 0.0008 0.0635 -0.0494 0.1830 113 N6 2pz 0.0437 -0.0274 0.0190 0.0238 0.0103 0.0489 -0.0735 0.0180 0.0443 0.0310 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0038 0.0033 0.0032 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0022 0.0048 -0.1248 -0.0719 0.0054 0.0046 0.0013 -0.0154 -0.0133 0.0803 2 FE1 1s -0.0114 0.0155 -0.4768 -0.2540 0.0207 0.0264 0.0042 -0.0633 -0.0542 0.3169 3 FE1 1s 0.0188 0.0024 0.2839 0.0601 -0.0108 -0.0591 0.0009 0.0520 0.0438 -0.1945 4 FE1 1s -0.0430 -0.1442 1.2470 1.0879 -0.0579 0.7418 -0.1697 -0.3699 -0.1925 -0.4256 5 FE1 1s -0.2650 -0.2079 -0.5340 -1.2786 0.0467 -1.4570 0.4204 -0.7464 -0.0370 1.0950 6 FE1 1s -0.0274 -0.0305 0.0098 0.0376 -0.0025 -0.0299 0.0172 -0.0212 0.0151 0.0944 7 FE1 2px -0.0337 0.0083 0.0018 -0.0017 0.0066 -0.0004 -0.0085 -0.0058 0.0284 -0.0079 8 FE1 2px -0.3378 0.0809 0.0180 -0.0166 0.0602 -0.0044 -0.0920 -0.0645 0.3096 -0.0882 9 FE1 2px 0.3698 -0.0972 -0.0196 0.0238 -0.0809 0.0065 0.1058 0.0774 -0.3789 0.1086 10 FE1 2px 0.1056 0.6061 0.0849 0.0155 -0.1897 0.0614 -0.1270 -0.1314 0.3756 -0.0269 11 FE1 2px -0.1088 -0.1799 -0.0306 -0.0337 0.0556 -0.0535 -0.0383 0.0455 0.0073 -0.0579 12 FE1 2pz -0.0041 -0.0079 0.0131 -0.0453 -0.0003 0.0127 0.0000 0.0008 -0.0030 -0.0281 13 FE1 2pz -0.0433 -0.0797 0.1201 -0.4783 -0.0032 0.1315 0.0004 0.0061 -0.0318 -0.2923 14 FE1 2pz 0.0363 0.0827 -0.1633 0.5612 0.0035 -0.1735 0.0024 -0.0066 0.0457 0.3811 15 FE1 2pz 0.0611 -0.0248 0.1407 0.4876 -0.0235 0.4103 -0.0263 -0.0181 -0.0658 -0.5354 16 FE1 2pz 0.0800 0.0723 0.1144 -0.0731 -0.0015 0.3046 -0.0710 0.2504 0.0139 -0.2819 17 FE1 3d0 0.0174 -0.0094 0.0571 0.0104 0.0045 -0.0694 0.0081 0.0448 0.0150 0.0015 18 FE1 3d0 -0.0579 0.0179 -0.1162 -0.0219 -0.0170 0.1706 -0.0178 -0.1074 -0.0259 0.0234 19 FE1 3d0 0.1205 0.1978 -0.0403 -0.1482 0.0039 -0.2240 -0.0597 0.2490 0.1441 0.2531 20 FE1 3d1+ -0.0111 0.0713 0.0018 -0.0011 -0.0316 0.0098 0.0096 0.0119 -0.0882 0.0500 21 FE1 3d1+ 0.1020 -0.0706 0.0232 0.0360 0.1431 -0.0055 -0.0062 -0.0223 0.1894 -0.1224 22 FE1 3d1+ 0.0580 -0.2744 -0.0059 0.0686 -0.0520 -0.0262 -0.0016 0.1067 -0.3848 0.0253 23 FE1 3d2+ -0.0521 0.0129 -0.0094 0.0012 -0.0130 0.0077 0.0583 0.0296 -0.1593 0.0791 24 FE1 3d2+ 0.0638 -0.0776 0.0029 -0.0247 -0.0073 -0.0270 -0.1438 -0.0694 0.3815 -0.1844 25 FE1 3d2+ -0.1054 -0.0964 0.0187 0.1089 -0.0464 -0.0031 0.0756 0.0712 -0.3129 0.0635 26 FE1 4f0 -0.0213 -0.0118 -0.0042 0.0948 -0.0091 -0.0134 -0.0049 0.0168 0.0814 0.6990 27 FE1 4f1+ 0.0532 -0.0236 0.0027 -0.0161 0.0551 -0.0082 0.0118 -0.0006 0.0418 -0.0887 28 FE1 4f2+ -0.0291 0.0072 -0.0002 -0.0048 -0.0348 -0.0057 -0.0208 -0.0086 0.0531 -0.0335 29 FE1 4f3+ -0.0053 -0.0083 0.0154 0.0012 -0.0011 0.0327 -0.0054 -0.0194 -0.0036 0.0685 30 FE2 1s -0.0010 0.0134 -0.0970 0.0142 -0.0008 0.0885 0.0028 0.0874 0.0250 -0.0197 31 FE2 1s -0.0021 0.0535 -0.3808 0.0570 -0.0020 0.3410 0.0107 0.3346 0.0937 -0.0948 32 FE2 1s -0.0061 -0.0393 0.2579 -0.0360 -0.0035 -0.1970 -0.0051 -0.1608 -0.0322 0.1371 33 FE2 1s -0.0142 -0.1701 0.9804 -0.2137 0.0184 -0.3087 -0.1063 -1.4473 -0.6043 -0.5038 34 FE2 1s 0.2876 0.3383 -0.5084 0.9268 -0.0237 1.3324 -0.2951 1.4968 0.3402 -0.8824 35 FE2 1s 0.0244 0.0256 0.0003 0.0185 0.0034 0.0043 -0.0259 -0.0170 -0.0279 -0.0929 36 FE2 2px -0.0185 0.0203 0.0050 0.0020 -0.0061 -0.0028 0.0307 0.0024 -0.0054 -0.0091 37 FE2 2px -0.1852 0.2004 0.0504 0.0193 -0.0776 -0.0282 0.3252 0.0273 -0.0603 -0.0980 38 FE2 2px 0.2142 -0.2254 -0.0569 -0.0233 0.0756 0.0336 -0.3893 -0.0339 0.0712 0.1256 39 FE2 2px -0.3041 -0.0112 -0.0118 -0.0135 0.0132 -0.1191 -0.4129 0.2343 -0.3961 -0.1338 40 FE2 2px -0.0359 0.0337 0.0009 -0.0179 -0.1276 0.0248 0.3503 -0.0770 0.1427 -0.0368 41 FE2 2pz -0.0021 0.0011 -0.0122 0.0158 0.0009 -0.0352 -0.0027 -0.0345 -0.0080 -0.0073 42 FE2 2pz -0.0202 0.0086 -0.1112 0.1606 0.0098 -0.3782 -0.0288 -0.3773 -0.0857 -0.0789 43 FE2 2pz 0.0146 -0.0166 0.1535 -0.1969 -0.0131 0.4456 0.0331 0.4490 0.1059 0.1157 44 FE2 2pz 0.0533 -0.0035 -0.1212 0.1338 -0.0009 0.3009 0.0275 0.2899 0.0387 -0.5906 45 FE2 2pz 0.0739 0.0838 -0.1279 0.3412 -0.0009 0.1255 -0.0856 0.0298 -0.0339 -0.2652 46 FE2 3d0 -0.0515 -0.0408 0.0784 0.0288 -0.0124 -0.0937 0.0122 0.0599 0.0723 0.0327 47 FE2 3d0 0.1204 0.0900 -0.1715 -0.0816 0.0297 0.2386 -0.0408 -0.1770 -0.1885 -0.1158 48 FE2 3d0 -0.0617 -0.0958 -0.0082 0.0748 -0.0300 -0.1207 0.1983 0.2482 0.1468 -0.1761 49 FE2 3d1+ 0.0942 0.0664 -0.0112 -0.0022 0.0755 -0.0006 -0.0478 0.0457 -0.0505 -0.0607 50 FE2 3d1+ -0.2382 -0.1202 0.0033 -0.0100 -0.2708 0.0239 0.1972 -0.1388 0.1348 0.1480 51 FE2 3d1+ -0.2744 -0.0290 0.0400 0.0465 0.0922 -0.1232 0.0142 0.1694 -0.3009 -0.1720 52 FE2 3d2+ -0.0442 -0.0155 0.0062 0.0036 0.0401 0.0184 -0.0868 -0.0413 0.0727 0.1009 53 FE2 3d2+ 0.0763 0.0450 -0.0089 -0.0093 -0.1516 -0.0522 0.2698 0.0960 -0.1628 -0.2545 54 FE2 3d2+ -0.0447 0.0415 -0.0420 -0.0410 -0.0582 0.1010 -0.0602 -0.1129 0.2165 0.1778 55 FE2 4f0 0.0003 0.0012 0.0038 0.0123 0.0099 -0.0283 0.0175 -0.0055 0.0181 0.0326 56 FE2 4f1+ 0.0525 -0.0254 -0.0024 0.0063 0.0400 -0.0131 0.0020 0.0116 0.0149 -0.0087 57 FE2 4f2+ 0.0289 -0.0310 -0.0024 -0.0053 0.0291 0.0259 -0.0353 0.0105 0.0277 0.0549 58 FE2 4f3+ -0.0051 -0.0046 0.0220 -0.0271 -0.0087 0.0594 -0.0242 -0.0047 -0.0167 -0.0006 59 H1 1s 0.1988 -0.1114 0.1242 0.0419 0.0268 -0.1294 0.0157 0.0568 0.0633 -0.0191 60 H1 1s 0.1120 -0.0763 -0.1147 0.0432 0.0471 0.0084 0.0214 0.0258 0.0311 0.0041 61 H23 1s -0.1936 0.0651 0.2487 0.0507 -0.0266 -0.2260 0.0079 0.0843 0.0488 0.0992 62 H23 1s -0.1206 0.1019 -0.2224 0.0541 -0.0508 0.0106 -0.0075 0.0178 -0.0035 0.1451 63 O1 1s -0.2373 0.2854 -0.2312 0.0909 0.3971 0.2349 0.0367 -0.1665 -0.1158 0.2199 64 O1 1s -0.0776 0.1724 -0.1736 0.0333 0.5059 0.3422 0.0549 -0.1738 -0.1527 0.3526 65 O1 2px 0.1337 -0.0479 0.0155 0.0300 0.1080 -0.0271 0.0334 0.0208 0.0330 0.0417 66 O1 2px -0.4126 0.1769 -0.0867 -0.0717 -0.3205 0.0836 -0.0310 -0.1105 -0.0940 -0.1175 67 O1 2px 0.0177 0.0956 0.2928 -0.1277 0.0321 0.0937 -0.1590 -0.0211 -0.1123 0.0178 68 O1 2pz 0.0210 -0.0322 0.0099 0.0087 0.0075 0.0217 -0.0153 0.0022 0.0375 -0.0448 69 O1 2pz -0.0753 0.0018 -0.0283 -0.0395 -0.0331 -0.0773 0.0916 -0.0087 -0.1587 0.0639 70 O1 2pz 0.0400 0.1064 -0.0577 0.0506 -0.0296 0.2651 -0.1252 0.1584 0.2173 -0.0076 71 O1 3d0 -0.1623 0.0403 0.1216 -0.2012 -0.5744 0.3967 -0.2469 -0.1668 -0.2142 0.1947 72 O1 3d1+ -0.1299 -0.1422 -0.0532 -0.0770 -0.0426 -0.0151 -0.0110 -0.0176 -0.0740 -0.1088 73 O1 3d2+ 0.4280 -0.2841 0.3463 -0.0610 -0.3129 -0.0869 -0.0681 0.0919 0.0802 0.0549 74 O23 1s 0.1567 -0.2593 -0.6354 0.0882 -0.3906 0.3244 -0.1197 -0.2813 -0.0824 0.0903 75 O23 1s 0.0008 -0.1559 -0.4833 -0.0465 -0.5136 0.4533 -0.1627 -0.2577 -0.0445 0.1419 76 O23 2px -0.0207 -0.0156 0.0014 0.0104 0.1590 0.0437 0.0223 -0.0399 -0.0421 0.0092 77 O23 2px 0.0097 -0.0122 0.0493 -0.0185 -0.3436 -0.1103 -0.0166 0.1109 0.1112 0.0506 78 O23 2px 0.1432 0.0839 -0.2854 0.1549 0.1395 0.0043 -0.1640 -0.0125 -0.1809 0.3532 79 O23 2py 0.1622 -0.0467 0.0028 -0.0167 0.0337 0.0500 0.0206 -0.0296 0.0014 -0.1495 80 O23 2py -0.4881 0.1677 0.1050 -0.0071 -0.1808 -0.1670 -0.0101 0.1183 0.0524 0.4297 81 O23 2py -0.0864 0.1157 -0.4704 0.1853 -0.0145 -0.1975 -0.0670 0.0654 0.0394 0.0199 82 O23 2pz 0.0399 0.0732 0.0124 0.0154 -0.0050 0.0529 0.0207 0.0516 -0.0552 -0.1239 83 O23 2pz -0.0013 -0.0432 -0.0373 -0.0989 0.0351 -0.1314 -0.1101 -0.1766 0.1636 0.2297 84 O23 2pz 0.1359 0.1219 0.0124 0.3845 0.0281 0.4293 -0.2244 0.5186 -0.0751 -0.1797 85 O23 3d2- -0.5537 0.1945 0.6831 -0.1327 -0.0007 -0.2000 0.0047 0.2075 0.2083 -0.1266 86 O23 3d1- -0.0983 -0.0969 0.0582 0.1030 -0.0978 -0.0821 0.2341 0.3117 -0.5121 0.1909 87 O23 3d0 0.0958 -0.1495 0.3337 -0.3335 0.5382 0.7360 0.1376 -0.2954 -0.0926 -0.1551 88 O23 3d1+ -0.0600 -0.0968 -0.0558 -0.0342 0.0716 0.1194 -0.3924 -0.3404 0.8747 0.1731 89 O23 3d2+ -0.1306 0.0176 -0.3527 0.0773 -0.5780 -0.1089 -0.1575 0.0338 0.2037 -0.5920 90 N12 1s 0.0322 0.0896 0.0570 0.1790 -0.0137 0.0710 -0.0143 -0.0220 -0.0031 -0.0150 91 N12 2px -0.0533 -0.1498 -0.0804 -0.2542 0.0291 -0.1097 0.0236 0.0304 0.0349 -0.0108 92 N12 2px 0.1713 0.3113 0.2383 0.5403 0.0065 0.2557 -0.0706 -0.0833 0.1421 -0.1577 93 N12 2py -0.0966 -0.2441 -0.1400 -0.4335 0.0479 -0.1809 0.0540 0.0643 -0.0152 0.0231 94 N12 2py 0.2014 0.4036 0.4104 0.9960 -0.1404 0.4239 -0.1198 -0.0567 -0.1241 -0.1718 95 N12 2pz -0.0794 -0.2151 -0.1227 -0.3790 0.0415 -0.1379 0.0366 0.0389 0.0079 0.0012 96 N12 2pz 0.1135 0.3293 0.2733 0.9161 -0.0600 0.4981 -0.0873 -0.2085 0.0463 -0.2507 97 N3 1s -0.0607 -0.1342 -0.0037 0.0686 0.0055 0.0180 0.0011 -0.0048 -0.0055 -0.0079 98 N3 2px -0.1296 -0.2486 -0.0089 0.1129 0.0140 0.0394 0.0076 -0.0133 -0.0175 -0.0083 99 N3 2px 0.1735 0.4005 -0.0584 -0.2608 -0.0420 -0.0863 0.0004 -0.0006 -0.0221 0.0873 100 N3 2pz 0.2211 0.4733 0.0185 -0.2209 -0.0352 -0.0598 -0.0180 0.0159 0.0153 0.0055 101 N3 2pz -0.4035 -0.8597 0.0196 0.5645 0.0386 0.2047 0.0402 -0.0338 -0.1873 -0.1517 102 N45 1s -0.0132 -0.0081 0.0274 -0.0033 0.0451 -0.0958 -0.1347 -0.1229 -0.1025 -0.0164 103 N45 2px 0.0238 0.0185 -0.0403 0.0053 -0.0502 0.1227 0.1996 0.1712 0.1356 0.0012 104 N45 2px -0.0316 -0.0590 0.1463 -0.0026 0.2060 -0.3534 -0.3847 -0.2856 -0.3905 -0.1025 105 N45 2py 0.0259 0.0193 -0.0667 0.0102 -0.0825 0.2203 0.3143 0.2909 0.2581 0.0505 106 N45 2py -0.0138 -0.0243 0.2029 -0.0489 0.1679 -0.4679 -0.6795 -0.6259 -0.4047 0.0350 107 N45 2pz -0.0385 -0.0238 0.0633 -0.0030 0.0635 -0.2043 -0.2499 -0.2494 -0.1883 -0.0217 108 N45 2pz 0.0302 -0.0021 -0.1247 0.0434 -0.2482 0.4678 0.6594 0.6963 0.6227 0.0166 109 N6 1s 0.0184 0.0074 0.0095 -0.0046 -0.0384 -0.0228 0.1158 -0.1133 0.0149 0.0001 110 N6 2px 0.0533 0.0275 0.0260 -0.0133 -0.0801 -0.0497 0.3228 -0.3168 0.0454 0.0069 111 N6 2px -0.0037 0.0155 -0.1201 0.0292 0.2347 0.1809 -0.7752 0.6646 -0.0958 -0.0155 112 N6 2pz 0.0438 0.0201 0.0223 -0.0083 -0.0563 -0.0544 0.2262 -0.2303 0.0285 -0.0010 113 N6 2pz -0.0686 -0.0324 -0.0382 0.0505 0.1954 0.0878 -0.4689 0.6181 -0.1082 -0.0892 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0024 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s -0.0929 -0.0391 0.0411 -0.0949 0.0801 0.2130 -0.0738 0.0298 -0.4249 -0.1090 2 FE1 1s -0.3737 -0.1678 0.1845 -0.4000 0.3410 0.8995 -0.3251 0.1312 -1.8585 -0.4922 3 FE1 1s 0.2618 0.1556 -0.2067 0.3368 -0.2943 -0.7445 0.3280 -0.1286 1.7362 0.5199 4 FE1 1s 0.1108 -0.1388 0.3974 0.0649 -0.0169 -0.2677 -0.4004 0.0585 -0.5181 -0.3311 5 FE1 1s -0.7169 -0.2580 0.8936 -0.2727 0.5174 0.7069 -0.5375 -0.3427 1.9906 -0.3338 6 FE1 1s -0.0602 -0.0371 0.0678 -0.0090 0.0188 0.0259 -0.0687 -0.0253 0.1303 -0.0193 7 FE1 2px -0.0065 -0.0553 -0.0241 0.0042 -0.0433 0.0140 -0.0033 -0.0067 0.0010 0.0041 8 FE1 2px -0.0681 -0.6282 -0.2753 0.0518 -0.5235 0.1732 -0.0438 -0.0847 0.0112 0.0482 9 FE1 2px 0.0910 0.7713 0.3367 -0.0573 0.6828 -0.2229 0.0536 0.1107 -0.0167 -0.0702 10 FE1 2px -0.0339 -0.1601 -0.0769 -0.0378 -0.6281 0.1894 -0.0333 0.2161 0.0438 0.1235 11 FE1 2px -0.0877 -0.0383 -0.0058 -0.0024 -0.0385 0.0111 0.0191 0.0713 0.0151 -0.0104 12 FE1 2pz 0.0225 0.0059 -0.0140 0.0083 -0.0167 -0.0462 -0.0251 0.0075 -0.0352 0.0057 13 FE1 2pz 0.2406 0.0719 -0.1666 0.1063 -0.2056 -0.5659 -0.2943 0.0910 -0.4286 0.0612 14 FE1 2pz -0.2989 -0.0910 0.2269 -0.1287 0.2664 0.7323 0.3953 -0.1273 0.6230 -0.1016 15 FE1 2pz 0.2714 0.1700 -0.5986 -0.0135 -0.2344 -0.5218 -0.1861 0.2540 -1.5933 0.3338 16 FE1 2pz 0.2064 0.0880 -0.1993 0.0439 -0.0940 -0.0684 0.2648 0.0887 -0.4387 0.0890 17 FE1 3d0 0.0112 -0.0004 -0.0080 0.0141 -0.0190 -0.0436 -0.0042 0.0093 -0.0502 0.0172 18 FE1 3d0 -0.0206 -0.0060 0.0706 -0.0381 0.0701 0.1245 -0.0397 -0.0348 0.2030 -0.0641 19 FE1 3d0 -0.0530 -0.1020 0.0666 0.0084 -0.0698 0.0255 0.0527 -0.0517 0.3874 -0.0948 20 FE1 3d1+ 0.0627 0.0603 0.0234 -0.0050 0.0373 -0.0173 -0.0033 0.0140 -0.0061 0.0112 21 FE1 3d1+ -0.1372 -0.2548 -0.1019 0.0167 -0.1149 0.0390 0.0049 -0.0964 -0.0064 -0.0338 22 FE1 3d1+ 0.0845 -0.0899 -0.0688 0.0581 0.1246 -0.0655 -0.0621 -0.0530 -0.1183 -0.0195 23 FE1 3d2+ 0.1089 -0.0951 -0.0382 0.0124 -0.0349 0.0190 -0.0072 0.0020 -0.0052 0.0051 24 FE1 3d2+ -0.2674 0.3008 0.1221 -0.0343 0.1022 -0.0462 0.0225 0.0279 0.0322 -0.0086 25 FE1 3d2+ 0.1396 -0.0855 -0.0167 -0.0052 -0.0178 -0.0202 -0.0028 0.1032 -0.0736 -0.0086 26 FE1 4f0 -0.4132 0.0490 -0.2079 0.1791 -0.1019 -0.4324 0.0380 0.0490 -0.0885 -0.0404 27 FE1 4f1+ -0.0040 -0.5163 -0.2186 0.0984 0.7323 -0.2009 0.0568 0.2055 0.0419 0.0218 28 FE1 4f2+ -0.0600 0.2236 0.0978 -0.0378 0.0352 -0.0366 0.0198 0.2016 0.0254 0.2267 29 FE1 4f3+ -0.0640 -0.0197 -0.0027 -0.0547 0.0420 0.1085 -0.0726 0.0039 -0.0912 0.9356 30 FE2 1s 0.0260 0.0390 -0.0745 0.0847 -0.0072 0.0295 0.2826 -0.0658 -0.0157 0.0482 31 FE2 1s 0.1138 0.1580 -0.3052 0.3454 -0.0336 0.1192 1.2039 -0.2849 -0.0672 0.2125 32 FE2 1s -0.1141 -0.1087 0.2227 -0.2435 0.0440 -0.0675 -1.0263 0.2556 0.0537 -0.2046 33 FE2 1s 0.0211 -0.1329 0.2463 -0.2161 -0.1085 -0.3723 -0.2877 -0.0204 -0.0412 0.2166 34 FE2 1s 0.7524 0.3281 -1.0184 0.2620 -0.4499 -0.4241 0.8835 0.3414 -1.8410 0.2512 35 FE2 1s 0.0531 0.0393 -0.0854 0.0159 -0.0305 -0.0737 0.0155 0.0235 -0.1629 0.0314 36 FE2 2px -0.0137 -0.0126 -0.0007 -0.0137 0.0100 -0.0170 0.0055 -0.0700 -0.0116 0.0040 37 FE2 2px -0.1520 -0.1357 0.0053 -0.1325 0.1226 -0.1903 0.0475 -0.8582 -0.1348 0.0482 38 FE2 2px 0.1938 0.1753 0.0026 0.1478 -0.1610 0.2321 -0.0459 1.1160 0.1713 -0.0588 39 FE2 2px -0.2357 0.0144 -0.0312 0.0644 0.3096 -0.1339 -0.0704 -0.8871 -0.1112 0.0029 40 FE2 2px -0.0428 0.0375 0.0070 0.0072 0.0550 -0.0148 -0.0009 0.0165 0.0050 -0.0034 41 FE2 2pz 0.0099 0.0127 -0.0250 0.0106 0.0031 0.0236 0.0465 -0.0007 -0.0248 -0.0016 42 FE2 2pz 0.1092 0.1321 -0.2570 0.1209 0.0277 0.2644 0.5790 0.0077 -0.3089 -0.0167 43 FE2 2pz -0.1390 -0.1594 0.3198 -0.1268 -0.0287 -0.3342 -0.7434 -0.0267 0.4285 0.0237 44 FE2 2pz 0.4290 0.1330 -0.3456 -0.1572 -0.1261 -0.0158 0.4325 0.2568 -1.0388 0.1135 45 FE2 2pz 0.1594 0.0957 -0.3105 0.0570 -0.1388 -0.2427 0.0673 0.0829 -0.5454 0.0962 46 FE2 3d0 0.0923 0.0061 0.0154 -0.0126 0.0197 0.0323 -0.0428 -0.0075 0.0290 -0.0068 47 FE2 3d0 -0.1888 -0.0104 -0.0557 0.0346 -0.0751 -0.1391 0.1045 0.0333 -0.1468 0.0512 48 FE2 3d0 0.2275 0.0745 -0.1143 -0.1286 0.0149 0.0114 -0.0885 0.0901 -0.1987 -0.0798 49 FE2 3d1+ -0.1014 -0.0291 -0.0057 -0.0213 0.0120 -0.0368 0.0190 -0.0874 -0.0162 0.0069 50 FE2 3d1+ 0.2364 0.1214 0.0196 0.0796 -0.0118 0.1025 -0.0504 0.2787 0.0536 -0.0214 51 FE2 3d1+ -0.2268 0.0291 -0.0443 0.1095 0.1043 -0.0049 -0.0623 0.0545 -0.0362 -0.0419 52 FE2 3d2+ 0.1654 -0.0118 0.0186 -0.0360 0.0330 -0.0157 -0.0026 -0.1067 -0.0156 0.0096 53 FE2 3d2+ -0.4102 0.0654 -0.0422 0.1071 -0.0712 0.0521 -0.0064 0.3248 0.0485 -0.0312 54 FE2 3d2+ 0.2643 -0.0556 0.0027 -0.0088 0.0726 0.0139 0.0195 -0.1573 0.0135 0.0008 55 FE2 4f0 -0.0062 -0.3018 0.7536 0.2253 -0.0733 -0.1225 0.2011 0.0063 -0.0923 -0.0009 56 FE2 4f1+ -0.0255 -0.1676 0.2091 -0.3996 -0.1594 -0.2535 0.3955 0.2458 -0.1619 0.0676 57 FE2 4f2+ 0.0764 -0.0598 0.0991 -0.1962 -0.0323 -0.1029 0.0329 -0.0335 0.0677 -0.0165 58 FE2 4f3+ -0.0254 0.0067 0.2004 0.7185 0.0440 0.1407 -0.1228 -0.0440 -0.1122 0.0501 59 H1 1s -0.0417 -0.0214 -0.0308 0.0169 -0.0252 0.0263 0.0080 -0.0645 -0.0195 0.0117 60 H1 1s -0.0758 -0.0640 -0.0726 -0.0320 0.0745 -0.1332 -0.0133 0.0333 -0.0774 0.0222 61 H23 1s 0.1102 0.0490 -0.0053 0.0137 0.0490 0.0293 0.0356 0.0523 -0.0261 0.0154 62 H23 1s -0.0392 0.1259 -0.1389 0.0914 -0.1018 -0.0110 -0.1634 -0.0265 -0.0215 0.0638 63 O1 1s 0.0425 -0.2865 -0.1720 -0.0110 -0.0521 0.1831 0.1740 -0.2608 -0.0747 0.0384 64 O1 1s 0.1016 -0.3634 -0.2459 0.0027 -0.0514 0.1748 0.1661 -0.2935 -0.0937 0.0923 65 O1 2px -0.0366 -0.0745 -0.0704 0.0039 -0.0094 0.0620 0.0767 -0.1056 -0.0644 0.0202 66 O1 2px 0.1083 0.2720 0.2311 -0.0113 0.0166 -0.0595 -0.1259 0.3100 0.1872 -0.0964 67 O1 2px 0.1144 0.0691 0.1101 -0.0167 -0.0071 0.0407 -0.0106 0.0459 0.1166 -0.0059 68 O1 2pz 0.0413 0.0730 -0.0153 0.0200 -0.0345 -0.0756 0.0787 -0.0023 -0.0640 0.0131 69 O1 2pz -0.0873 -0.1740 -0.0247 -0.0067 0.0860 0.1358 -0.1391 -0.0190 0.1024 -0.0075 70 O1 2pz 0.0973 0.0979 -0.0420 0.0559 0.0818 -0.1020 0.1636 -0.2718 -0.0454 0.0218 71 O1 3d0 0.1491 -0.1349 -0.0144 -0.0702 0.0561 0.0591 0.1338 -0.0006 0.0401 -0.0429 72 O1 3d1+ 0.0995 0.3458 0.0364 0.0711 0.1607 -0.3078 0.2594 -0.2651 -0.0317 0.0559 73 O1 3d2+ -0.0408 -0.1305 -0.0964 0.0097 -0.0675 0.1674 0.1348 -0.2257 -0.0991 0.0002 74 O23 1s -0.4794 0.3197 -0.0587 0.0980 0.1759 0.3779 0.3305 0.1804 -0.0123 0.0499 75 O23 1s -0.6924 0.4354 -0.1393 0.2029 0.1684 0.4048 0.2832 0.1926 -0.0125 0.1975 76 O23 2px 0.1177 -0.1074 0.0077 -0.0262 -0.0760 -0.0606 -0.0847 -0.1366 0.0358 0.0082 77 O23 2px -0.2386 0.2994 -0.0500 0.1001 0.1723 0.0962 0.1152 0.3437 -0.0928 0.0400 78 O23 2px 0.3848 0.0071 -0.0698 0.0037 0.0569 -0.0219 0.0042 -0.0081 -0.0985 -0.0007 79 O23 2py -0.0209 -0.0805 0.0505 -0.0452 -0.0425 -0.1507 -0.1095 -0.0042 0.0550 -0.0315 80 O23 2py 0.0329 0.3262 -0.1673 0.1874 0.0611 0.2962 0.1048 0.0728 -0.1199 0.1803 81 O23 2py -0.2063 0.1812 -0.1217 0.0619 -0.0144 -0.0167 -0.0402 0.0243 -0.1248 0.0224 82 O23 2pz 0.0422 0.0159 -0.1343 0.1496 -0.0459 -0.1155 0.1102 0.0314 -0.1351 -0.0076 83 O23 2pz -0.0558 0.0078 0.2410 -0.3513 0.0200 0.1802 -0.1437 -0.0369 0.2500 0.1230 84 O23 2pz 0.0984 -0.0691 -0.2448 0.2066 -0.3139 -0.0777 0.2444 0.3046 -0.2361 0.0050 85 O23 3d2- -0.3696 0.1905 0.0063 -0.0039 0.1906 0.1821 0.2987 0.1988 -0.1390 -0.0672 86 O23 3d1- -0.2811 0.0204 0.2684 -0.3569 0.2269 0.2105 -0.3428 -0.0652 -0.0432 -0.0389 87 O23 3d0 -0.5157 0.1085 -0.0003 -0.0359 -0.0055 0.1890 0.2052 -0.0104 0.1201 -0.0925 88 O23 3d1+ 0.0599 0.2260 0.2662 -0.2465 0.3871 0.0337 -0.2219 -0.2780 -0.0858 -0.0607 89 O23 3d2+ -0.6917 -0.0554 0.0184 -0.0155 -0.0673 -0.1781 -0.1088 0.0124 0.1013 -0.0245 90 N12 1s 0.0035 0.0231 0.0183 -0.0034 0.0210 -0.0065 0.0034 0.0057 0.0118 -0.0089 91 N12 2px -0.0151 -0.0577 -0.0327 0.0082 -0.0621 0.0073 -0.0127 -0.0036 -0.0578 0.0054 92 N12 2px -0.0133 0.0504 -0.0126 -0.0052 -0.0332 -0.0852 -0.0582 0.0572 -0.1815 -0.0211 93 N12 2py 0.0294 -0.0909 -0.0521 0.0144 -0.0801 0.0049 -0.0231 -0.0048 -0.1053 0.0045 94 N12 2py 0.1441 -0.0243 -0.0667 0.0018 -0.1042 -0.1636 -0.1372 0.0714 -0.3984 -0.0310 95 N12 2pz 0.0038 -0.0735 -0.0534 0.0033 -0.0637 -0.0072 -0.0413 0.0001 -0.1186 0.0076 96 N12 2pz 0.0633 0.0458 -0.0515 0.0085 -0.0380 -0.1009 -0.1086 0.0634 -0.3540 0.0109 97 N3 1s -0.0033 -0.0244 -0.0045 0.0032 -0.0104 0.0080 0.0018 -0.0087 0.0145 -0.0025 98 N3 2px 0.0012 -0.0398 -0.0135 -0.0006 -0.0337 0.0131 -0.0062 -0.0089 0.0168 0.0045 99 N3 2px -0.0093 0.0033 0.0134 -0.0062 -0.0321 0.0816 0.0241 -0.0026 0.1308 0.0208 100 N3 2pz 0.0186 0.1318 0.0397 -0.0108 0.0801 -0.0550 -0.0182 0.0376 -0.0995 -0.0118 101 N3 2pz 0.0248 -0.0123 -0.0212 0.0186 0.0516 -0.0697 -0.0488 0.0005 -0.1713 -0.0239 102 N45 1s -0.0312 -0.0043 0.0012 -0.0009 -0.0043 -0.0093 -0.0120 0.0142 0.0005 -0.0021 103 N45 2px 0.0176 -0.0081 0.0044 -0.0087 0.0160 -0.0019 0.0167 -0.0842 -0.0017 0.0083 104 N45 2px -0.2283 0.0011 0.0547 -0.0128 0.0165 -0.0880 -0.1176 -0.0075 0.0911 -0.0124 105 N45 2py 0.1099 -0.0082 0.0128 -0.0189 0.0267 0.0080 0.0207 -0.0996 0.0074 0.0128 106 N45 2py -0.0854 -0.0895 0.0786 -0.0537 0.0184 -0.1286 -0.1967 -0.2542 0.1718 -0.0015 107 N45 2pz -0.0410 0.0111 -0.0057 0.0092 -0.0128 0.0130 -0.0157 0.0800 -0.0146 -0.0109 108 N45 2pz 0.3275 0.0843 -0.0809 -0.0153 -0.0146 0.1533 0.1208 0.1834 -0.1085 -0.0594 109 N6 1s 0.0007 -0.0023 0.0014 -0.0066 -0.0019 -0.0082 -0.0047 -0.0128 -0.0028 0.0019 110 N6 2px 0.0034 -0.0166 -0.0047 -0.0215 0.0129 -0.0378 -0.0107 -0.1066 -0.0268 0.0057 111 N6 2px 0.0181 0.0052 -0.0478 0.0076 0.0372 0.0405 0.1125 -0.1554 -0.1199 0.0093 112 N6 2pz -0.0004 -0.0152 -0.0024 -0.0213 0.0057 -0.0212 0.0015 -0.0637 -0.0240 0.0053 113 N6 2pz -0.0029 0.0117 -0.0497 -0.0082 0.0442 0.0199 0.0569 -0.0875 -0.1019 -0.0302 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0497 -0.0676 -0.1305 0.0005 0.0067 -0.0480 -0.0206 -0.0421 0.1356 0.0214 2 FE1 1s 0.2203 -0.3015 -0.5856 -0.0013 0.0406 -0.2679 -0.0959 -0.2276 0.7417 0.1117 3 FE1 1s -0.2160 0.2974 0.5916 0.0183 -0.0883 0.4485 0.0375 0.3259 -1.0882 -0.1223 4 FE1 1s 0.0978 -0.1916 -0.5969 -0.1066 0.1723 -1.0707 0.7539 -0.2423 1.8078 0.3173 5 FE1 1s -0.0905 0.3534 -1.8193 0.3146 1.3307 -1.9875 0.9654 -1.4204 2.3914 -0.2836 6 FE1 1s 0.0083 0.0235 -0.1562 0.0157 -0.0373 0.0250 0.0243 -0.0028 0.0226 0.0680 7 FE1 2px 0.0195 0.0028 0.0008 0.0018 -0.0107 -0.0067 0.0003 -0.0065 -0.0020 -0.0023 8 FE1 2px 0.2328 0.0316 0.0095 0.0151 -0.1396 -0.1237 0.0149 -0.1206 -0.0178 -0.1024 9 FE1 2px -0.3285 -0.0455 -0.0138 -0.0335 0.2784 0.2501 -0.0244 0.2218 0.0283 0.1825 10 FE1 2px 0.4693 0.0067 -0.0029 0.2112 -1.3894 -1.2043 -0.0888 -0.2911 0.1025 -0.4354 11 FE1 2px -0.0180 0.0000 -0.0064 0.0277 0.1340 -0.2066 -0.0347 -0.1889 -0.0614 -0.2143 12 FE1 2pz -0.0008 -0.0068 0.0015 -0.0028 -0.0012 0.0017 0.0021 0.0030 -0.0055 -0.0001 13 FE1 2pz -0.0078 -0.0871 0.0187 -0.0387 -0.0134 0.0288 0.0332 0.0578 -0.0961 0.0101 14 FE1 2pz 0.0119 0.1258 -0.0411 0.0546 0.0383 -0.0921 -0.0471 -0.1281 0.2518 -0.0174 15 FE1 2pz -0.0026 -0.2964 0.5934 -0.1201 -0.3999 1.2112 -0.6365 0.6605 -2.1628 -0.2172 16 FE1 2pz -0.0056 -0.0728 0.6483 -0.0982 -0.1338 0.2456 -0.0855 0.2995 -0.4835 -0.1766 17 FE1 3d0 0.0025 -0.0182 0.0228 -0.0130 -0.0513 0.0864 -0.0583 0.0300 -0.1020 0.0198 18 FE1 3d0 -0.0107 0.0718 -0.1408 0.0523 0.1980 -0.3954 0.2707 -0.1451 0.5072 -0.0262 19 FE1 3d0 0.0593 0.0670 -0.0002 -0.0378 -0.4458 0.5356 -0.3518 0.1098 -0.2938 0.2059 20 FE1 3d1+ 0.0261 -0.0057 0.0032 0.0071 -0.2041 -0.0476 0.0170 -0.0037 0.0338 -0.0497 21 FE1 3d1+ -0.0773 0.0260 -0.0084 -0.0253 0.8184 0.2299 -0.0585 -0.0919 -0.2155 0.1752 22 FE1 3d1+ -0.0430 -0.0443 -0.0158 -0.0890 -0.2567 0.3688 0.1249 0.0624 0.1120 -0.1586 23 FE1 3d2+ 0.0336 0.0096 -0.0069 -0.0173 0.1549 -0.0042 -0.0180 0.0099 -0.0178 -0.0317 24 FE1 3d2+ -0.0803 -0.0302 0.0230 0.0532 -0.6174 -0.0068 0.0707 0.0137 0.1186 0.1273 25 FE1 3d2+ 0.0687 -0.0241 -0.0664 0.0327 0.7934 -0.8123 -0.2728 -0.2036 -0.3055 -0.6595 26 FE1 4f0 0.0041 -0.0472 0.0960 -0.0334 0.0197 -0.0284 0.0214 0.0038 0.0007 -0.0389 27 FE1 4f1+ 0.0961 -0.0065 0.0053 -0.0002 -0.0897 -0.0344 -0.0085 0.0547 0.0359 0.0210 28 FE1 4f2+ 0.8787 0.1349 -0.0086 -0.0392 0.1398 0.0644 0.0107 -0.0191 -0.0216 0.0324 29 FE1 4f3+ -0.2198 -0.1131 0.0577 -0.0168 0.0326 -0.0452 0.0082 -0.0272 0.0702 -0.0116 30 FE2 1s 0.0191 -0.1367 -0.3872 -0.0431 -0.0286 0.0796 -0.0750 0.0327 -0.1277 -0.0904 31 FE2 1s 0.0844 -0.6081 -1.7173 -0.2072 -0.1402 0.4155 -0.3819 0.1841 -0.7033 -0.4997 32 FE2 1s -0.0800 0.6012 1.6604 0.2575 0.1707 -0.5373 0.4078 -0.3066 1.0515 0.7264 33 FE2 1s -0.0097 -0.3823 -1.0115 -0.3285 -0.1078 0.6055 -0.0211 0.8347 -2.0975 -1.4390 34 FE2 1s 0.0751 -0.2259 2.4140 -0.2790 -1.1605 1.7974 -0.7206 1.2317 -2.2808 0.2161 35 FE2 1s -0.0048 -0.0342 0.0703 -0.0052 0.0000 0.0354 -0.1031 0.0073 -0.0281 0.0163 36 FE2 2px 0.0104 0.0158 0.0048 0.0064 0.0082 0.0074 0.0023 0.0000 0.0009 0.0006 37 FE2 2px 0.1379 0.1767 0.0661 0.0345 0.0995 0.1577 0.0638 -0.0249 0.0463 -0.0089 38 FE2 2px -0.1753 -0.2265 -0.0882 0.0102 -0.1696 -0.3307 -0.1299 0.0123 -0.1227 0.0104 39 FE2 2px 0.0106 0.1526 0.1015 -0.4867 0.2795 1.6520 0.4776 0.9763 1.0569 0.1277 40 FE2 2px -0.0254 -0.0089 -0.0010 0.0020 0.0088 0.1877 0.0312 -0.0792 -0.0104 0.0853 41 FE2 2pz 0.0030 -0.0051 0.0411 0.0076 -0.0008 0.0040 -0.0037 0.0009 -0.0038 -0.0030 42 FE2 2pz 0.0274 -0.0440 0.5153 0.0556 -0.0111 0.0631 -0.0833 0.0028 -0.0612 -0.0415 43 FE2 2pz -0.0343 0.0614 -0.7354 -0.0367 0.0329 -0.1377 0.1505 -0.0331 0.1891 0.1155 44 FE2 2pz -0.0071 -0.1718 1.6808 -0.3169 -0.2336 0.7859 0.0372 0.8443 -2.2244 -0.9787 45 FE2 2pz 0.0196 -0.1044 0.3163 -0.0321 -0.3046 0.4812 -0.3548 0.2250 -0.4819 0.2436 46 FE2 3d0 -0.0005 0.0266 -0.0588 0.0163 0.0070 -0.0190 -0.0239 -0.0457 0.1061 0.0312 47 FE2 3d0 -0.0027 -0.0937 0.2024 -0.0740 -0.0530 0.1394 0.1207 0.2400 -0.5272 -0.1428 48 FE2 3d0 0.0006 0.0326 0.2778 0.0203 0.1223 -0.1304 -0.4384 -0.4277 0.3895 -0.1856 49 FE2 3d1+ 0.0247 -0.0004 0.0170 0.0391 -0.0071 -0.2109 -0.1031 -0.0620 -0.1513 0.0691 50 FE2 3d1+ -0.0832 -0.0142 -0.0398 -0.1502 -0.0249 0.7617 0.3496 0.4034 0.6241 -0.2243 51 FE2 3d1+ -0.0931 -0.0905 -0.0133 -0.1345 0.2112 0.0028 -0.1698 0.2728 0.0721 0.6591 52 FE2 3d2+ 0.0281 0.0491 -0.0003 0.0003 -0.0332 -0.1130 -0.0591 0.0077 -0.0672 -0.0273 53 FE2 3d2+ -0.0904 -0.1464 -0.0051 -0.0165 0.0824 0.4210 0.2078 0.0525 0.3112 0.1318 54 FE2 3d2+ -0.0358 0.1246 0.0247 -0.1500 0.2055 0.1078 -0.1380 0.5107 -0.0991 -0.6708 55 FE2 4f0 0.0354 -0.2998 0.1309 -0.2981 -0.0278 0.0079 -0.0420 -0.0270 0.0011 0.0353 56 FE2 4f1+ -0.1534 0.5609 -0.1320 0.2142 0.0049 0.0396 0.0081 0.0859 0.0644 0.0276 57 FE2 4f2+ 0.1176 -0.5240 0.0759 0.7593 0.0574 0.0952 0.0252 0.1091 0.0704 -0.0443 58 FE2 4f3+ -0.0280 0.3840 -0.0558 0.4601 0.0072 0.0304 0.0141 0.0389 -0.0596 -0.0446 59 H1 1s 0.0201 0.0066 -0.0043 -0.0007 0.0367 0.3795 -0.2767 -0.8833 -0.0255 0.0272 60 H1 1s -0.0629 0.0451 -0.0511 0.1578 -0.1215 0.4746 -0.0186 -0.6954 -0.0716 -0.4223 61 H23 1s -0.0202 0.0006 -0.0210 0.0265 -0.0894 0.1439 -1.3273 0.4055 0.4963 -0.4320 62 H23 1s 0.0459 0.0145 -0.0675 -0.0104 0.0736 -0.0181 -0.8611 0.4149 0.0458 1.1141 63 O1 1s 0.0651 0.0667 -0.0085 0.1321 0.3880 -0.3252 -0.2018 0.0262 -0.5162 0.5603 64 O1 1s 0.0088 0.0851 -0.0278 0.2775 0.5693 -0.5135 -0.3644 0.0366 -0.9422 1.1509 65 O1 2px 0.0250 0.0173 -0.0197 0.0576 0.0168 0.1535 -0.0931 -0.3438 -0.0949 -0.0298 66 O1 2px -0.0224 -0.0899 0.0694 -0.2337 -0.2895 -0.4704 0.5137 1.3943 0.5213 -0.0429 67 O1 2px -0.0177 -0.0304 0.1167 -0.0244 -0.3988 0.0888 0.0467 0.3875 0.1053 0.3594 68 O1 2pz 0.0290 -0.0100 0.0473 0.0631 -0.1030 -0.2617 -0.0650 -0.1885 0.0581 0.0383 69 O1 2pz -0.1387 -0.0017 -0.0810 -0.2522 0.4787 1.1307 0.2138 0.6832 -0.2590 -0.1273 70 O1 2pz 0.0102 0.0795 0.2863 -0.1103 -0.1892 1.1318 -0.0385 0.4604 -0.2892 0.2579 71 O1 3d0 -0.0018 0.0363 0.0702 0.0087 0.0750 0.1088 -0.1007 -0.3555 -0.0688 0.0367 72 O1 3d1+ 0.0041 -0.0138 0.0052 0.0357 -0.3580 -0.4040 -0.0605 -0.1261 0.0410 0.0429 73 O1 3d2+ 0.0980 -0.0051 -0.0448 -0.0295 0.1499 -0.3372 0.0764 0.4828 -0.0743 0.1363 74 O23 1s -0.0257 -0.0372 -0.0196 0.0738 -0.6065 0.3886 0.5785 0.1134 0.3927 0.1184 75 O23 1s -0.0011 0.0382 -0.0438 0.1177 -0.9430 0.6730 0.9738 0.2211 0.7396 0.1522 76 O23 2px 0.0786 0.0474 0.0248 -0.0401 -0.0887 0.0196 0.2775 -0.0236 0.0317 0.1817 77 O23 2px -0.1905 -0.0811 -0.0848 0.1238 0.1200 0.0897 -0.9806 0.1519 0.0684 -0.3923 78 O23 2px -0.0472 -0.0253 -0.1335 0.0553 0.2584 -0.2344 -0.2260 0.4190 -0.1791 0.2800 79 O23 2py -0.0297 0.0069 0.0409 -0.0036 0.1326 -0.1156 0.3259 -0.2215 -0.2021 -0.3648 80 O23 2py 0.0631 0.0160 -0.1252 0.0484 -0.6306 0.5712 -1.2971 0.8475 0.9303 1.1320 81 O23 2py 0.0140 -0.0721 -0.1633 0.0682 -0.4806 0.2688 0.0161 -0.0173 0.3883 0.6054 82 O23 2pz -0.0301 -0.0576 0.1033 -0.0535 0.1821 0.0808 -0.0280 -0.0021 0.3844 0.0115 83 O23 2pz 0.1287 0.0640 -0.1661 0.1519 -0.7767 -0.3422 -0.0859 0.0321 -1.5910 -0.2096 84 O23 2pz 0.0725 -0.0777 0.4037 0.0179 -0.7061 0.1779 -0.6170 0.3054 -0.9011 -0.1731 85 O23 3d2- -0.1445 -0.1630 -0.1155 0.0940 -0.0435 0.0199 0.7011 -0.2261 -0.2068 0.1524 86 O23 3d1- 0.0768 0.1193 0.0633 0.1135 -0.4822 -0.2161 -0.1555 0.0061 -0.4072 -0.1589 87 O23 3d0 0.0272 -0.0332 0.1798 -0.0546 -0.0669 0.0271 -0.4126 0.1705 0.2201 -0.2082 88 O23 3d1+ -0.1088 0.1332 0.0213 -0.0370 -0.0061 0.0469 -0.0569 0.0418 -0.1703 -0.0421 89 O23 3d2+ -0.1405 -0.0611 0.0782 0.1075 0.1517 -0.0624 -0.4585 0.0579 -0.0608 0.0177 90 N12 1s -0.0075 -0.0002 -0.0087 0.0006 0.0231 -0.0196 0.0082 -0.0014 0.0002 -0.0100 91 N12 2px 0.0337 -0.0090 0.0019 -0.0002 -0.0460 -0.1977 0.0274 -0.0727 0.1178 -0.2370 92 N12 2px -0.0098 -0.0437 0.0098 -0.0186 -0.0594 0.1626 -0.0376 0.1060 -0.0925 0.1561 93 N12 2py 0.0346 -0.0157 0.0030 -0.0108 -0.0378 -0.0222 0.0856 -0.0291 0.1958 0.0984 94 N12 2py 0.0831 -0.0921 -0.0161 -0.0396 -0.0709 -0.0379 -0.1184 0.0685 -0.2267 -0.1031 95 N12 2pz 0.0251 -0.0142 0.0004 -0.0061 -0.0513 0.1821 -0.0888 0.0141 -0.2477 0.0023 96 N12 2pz 0.0411 -0.0543 -0.0631 0.0252 -0.0231 -0.1151 0.0090 0.0331 -0.0279 0.1007 97 N3 1s 0.0073 0.0033 -0.0022 -0.0028 -0.0060 -0.0105 0.0197 -0.0112 0.0157 -0.0110 98 N3 2px 0.0249 0.0081 0.0002 0.0027 -0.1341 0.1031 -0.0207 0.0952 -0.0305 0.2034 99 N3 2px 0.0220 0.0286 -0.0204 0.0446 0.0601 -0.1584 -0.0317 -0.0067 0.0859 0.0883 100 N3 2pz -0.0422 -0.0305 -0.0045 -0.0013 0.0793 0.0002 -0.0596 0.0629 -0.0265 0.0745 101 N3 2pz -0.0224 -0.0341 -0.0431 -0.0162 0.0800 0.0400 0.1135 -0.0245 0.1158 0.0301 102 N45 1s -0.0036 -0.0098 -0.0182 -0.0067 0.0134 -0.0063 -0.0064 0.0083 -0.0117 -0.0152 103 N45 2px 0.0136 0.0170 -0.0133 -0.0215 -0.0083 0.1449 0.0714 0.1812 0.0395 -0.2350 104 N45 2px -0.0067 -0.0597 -0.3275 0.0198 -0.0039 -0.1457 -0.1026 -0.0662 0.1116 0.2111 105 N45 2py 0.0224 0.0197 -0.0367 0.0029 -0.0186 0.0066 0.0535 -0.0378 -0.1198 0.1019 106 N45 2py 0.0387 0.0133 -0.5366 -0.0468 0.1052 -0.0428 -0.1283 0.0221 0.2614 -0.2526 107 N45 2pz -0.0177 -0.0173 0.0558 -0.0159 0.0071 0.0431 0.0566 0.1650 -0.1112 -0.0353 108 N45 2pz -0.0093 0.0686 0.5484 0.0517 -0.1002 -0.0191 -0.0845 -0.1728 0.1444 -0.1512 109 N6 1s 0.0053 -0.0009 -0.0077 0.0065 -0.0140 0.0044 0.0084 -0.0045 -0.0019 0.0085 110 N6 2px 0.0271 0.0223 0.0278 0.0243 -0.0104 0.0239 0.0006 -0.0468 0.1111 0.1225 111 N6 2px 0.0177 0.0660 0.3661 -0.0853 -0.0084 0.0796 0.0072 0.2411 -0.0956 -0.0007 112 N6 2pz 0.0191 0.0153 0.0314 0.0190 -0.0089 0.0027 0.0480 -0.0408 -0.1439 -0.1415 113 N6 2pz 0.0079 0.0587 0.2816 -0.0613 0.1251 -0.0072 -0.0826 0.0058 0.0698 -0.0224 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0366 -0.0488 0.0460 0.1704 0.0112 0.0415 -0.0136 -0.0607 0.1439 -0.0955 2 FE1 1s -0.2022 -0.2745 0.2595 0.9492 0.0577 0.2490 -0.0799 -0.3671 0.8868 -0.5993 3 FE1 1s 0.2899 0.4214 -0.4011 -1.2874 -0.0610 -0.4292 0.1078 0.5710 -1.3652 1.0072 4 FE1 1s -0.8026 -0.9766 0.9504 3.3251 0.0511 1.3098 -0.5053 -1.5955 4.5808 -1.5728 5 FE1 1s 0.6438 0.0216 -0.2630 2.2130 2.5151 0.2930 1.3162 1.0680 -0.4745 3.8375 6 FE1 1s 0.0672 0.0459 -0.0313 0.5005 0.1978 0.1617 0.0510 -0.0438 0.0649 -0.1196 7 FE1 2px 0.0003 -0.0015 -0.0008 0.0005 -0.0018 -0.0001 -0.0031 0.0004 0.0003 0.0001 8 FE1 2px 0.0164 0.0025 0.0105 -0.0098 0.0239 -0.0288 -0.0429 -0.0208 -0.0292 0.0012 9 FE1 2px 0.0067 -0.0250 0.0016 0.0206 -0.0379 0.0568 0.0840 0.0207 0.0578 -0.0062 10 FE1 2px -0.7478 0.5451 -0.4736 -0.0371 -0.2349 -0.2181 0.1779 0.2371 -0.2176 -0.1186 11 FE1 2px 0.1642 -0.0378 0.1137 -0.0535 0.1124 -0.1059 0.1823 -0.0772 -0.0682 0.0206 12 FE1 2pz 0.0002 0.0009 -0.0008 -0.0032 -0.0002 -0.0013 0.0005 -0.0001 0.0035 -0.0008 13 FE1 2pz -0.0041 0.0112 -0.0082 -0.1176 -0.0623 0.0197 -0.0137 0.0279 -0.0451 0.0965 14 FE1 2pz -0.0008 -0.0466 0.0396 0.2611 0.1158 0.0117 0.0273 -0.0800 0.1350 -0.2688 15 FE1 2pz -0.1292 0.4523 -0.5035 -2.0255 -0.4148 -1.0834 -0.0360 0.6935 -1.4772 2.0630 16 FE1 2pz -0.4830 -0.2376 0.2144 -0.8063 -0.6277 -0.4691 -0.3094 -0.2332 0.2211 -0.3952 17 FE1 3d0 0.0235 0.0375 -0.0351 -0.0131 -0.0042 -0.0142 -0.0078 -0.0036 0.0025 -0.0022 18 FE1 3d0 -0.0354 -0.1237 0.1317 0.1465 0.0207 0.0960 0.0243 0.0025 0.0125 -0.0558 19 FE1 3d0 0.3397 0.1472 -0.1101 0.7904 0.2391 0.6996 0.0418 -0.3365 0.2705 -1.4219 20 FE1 3d1+ -0.0480 0.0597 -0.0483 -0.0227 0.0690 0.0052 0.0426 0.0326 0.0223 0.0052 21 FE1 3d1+ 0.3117 -0.3336 0.2288 0.1018 -0.2563 -0.0135 -0.3056 -0.1600 -0.1007 -0.0330 22 FE1 3d1+ 0.3311 0.0228 -0.2049 -0.2114 1.0414 0.2381 0.2745 -0.4262 0.2013 0.2802 23 FE1 3d2+ -0.0022 0.0211 -0.0617 0.0023 0.0219 0.0176 -0.0520 -0.0053 0.0001 -0.0082 24 FE1 3d2+ -0.0729 -0.0086 0.2112 -0.0156 -0.1094 -0.0722 0.2730 0.0460 0.0116 0.0239 25 FE1 3d2+ -0.1867 0.3689 -0.8362 -0.0514 0.6217 0.1371 -0.4431 -0.0441 -0.0352 0.2552 26 FE1 4f0 -0.0590 -0.0456 0.0338 -0.0437 -0.0157 -0.0185 -0.0052 -0.0188 0.0521 -0.0205 27 FE1 4f1+ -0.0628 0.0427 0.0013 -0.0032 -0.0227 -0.0083 0.0125 0.0162 -0.0071 -0.0003 28 FE1 4f2+ 0.0675 -0.0751 0.0392 -0.0026 0.0182 0.0005 -0.0054 -0.0039 0.0030 -0.0097 29 FE1 4f3+ -0.0136 -0.0266 0.0240 0.0040 -0.0016 0.0147 0.0043 -0.0135 0.0155 -0.0554 30 FE2 1s -0.1127 -0.0564 0.0312 -0.1617 -0.0415 -0.0810 -0.0139 -0.0221 0.1206 0.0518 31 FE2 1s -0.6273 -0.3192 0.1784 -0.9143 -0.2356 -0.4511 -0.0811 -0.1346 0.7527 0.3289 32 FE2 1s 0.9339 0.4966 -0.2751 1.3108 0.3301 0.5579 0.1097 0.2084 -1.1344 -0.5327 33 FE2 1s -2.0670 -1.1338 0.7545 -3.0907 -1.1971 -1.1544 -0.5233 -0.8046 3.9877 1.6297 34 FE2 1s -0.0513 0.2832 -0.0554 -2.5848 -1.9438 0.0245 -0.7300 -0.2493 -2.7094 -4.2383 35 FE2 1s -0.0055 0.0125 -0.0097 -0.4717 -0.2350 -0.1604 -0.0901 0.0641 -0.0899 0.1612 36 FE2 2px 0.0017 -0.0010 0.0028 -0.0005 0.0032 0.0003 -0.0033 0.0019 0.0000 -0.0031 37 FE2 2px 0.0001 0.0224 -0.0034 -0.0029 0.0156 0.0149 -0.0350 -0.0816 0.0094 0.0633 38 FE2 2px 0.0020 -0.0558 -0.0083 0.0163 -0.0507 -0.0294 0.0727 0.1500 -0.0224 -0.1283 39 FE2 2px -0.1365 0.6191 0.3760 -0.1867 0.4381 0.1524 0.1934 -0.4860 0.2098 0.4519 40 FE2 2px -0.0140 0.0342 -0.1185 0.0629 -0.2113 0.0549 0.1639 -0.3877 0.0111 0.2279 41 FE2 2pz -0.0028 -0.0012 0.0011 -0.0025 -0.0002 0.0011 0.0001 0.0007 -0.0021 -0.0002 42 FE2 2pz -0.0468 -0.0132 0.0015 -0.1034 -0.0208 -0.0921 -0.0034 -0.0044 0.0093 0.0281 43 FE2 2pz 0.1430 0.0598 -0.0182 0.2624 0.0522 0.1647 0.0065 0.0137 -0.0459 -0.0824 44 FE2 2pz -1.3913 -0.6534 0.2550 -2.3362 -0.6588 -0.5117 -0.1421 -0.0759 0.6512 1.4710 45 FE2 2pz 0.2323 0.2345 -0.1704 -1.0955 -0.6719 0.0613 -0.2346 0.1137 -0.8149 -0.4969 46 FE2 3d0 0.0649 0.0360 -0.0165 0.0130 -0.0152 -0.0121 0.0014 -0.0033 0.0140 -0.0191 47 FE2 3d0 -0.2683 -0.1270 0.0483 -0.1236 0.0305 0.0297 -0.0132 0.0431 -0.0694 0.1958 48 FE2 3d0 0.1771 0.0908 -0.0731 -1.5812 -0.4939 -0.3881 0.1263 -0.1564 0.1023 0.1972 49 FE2 3d1+ 0.0466 -0.0428 0.0476 -0.0117 0.0592 0.0136 -0.0563 -0.0498 -0.0045 0.0264 50 FE2 3d1+ -0.2275 0.2585 -0.1117 0.0254 -0.1879 -0.0479 0.3142 0.2093 0.0286 -0.1272 51 FE2 3d1+ 0.0018 0.0864 0.0929 -0.4442 1.3445 0.2319 -0.4797 -0.2057 0.2704 0.6670 52 FE2 3d2+ 0.0644 0.0074 0.0973 0.0226 -0.0220 0.0012 -0.0540 0.0123 -0.0060 -0.0039 53 FE2 3d2+ -0.2749 0.0326 -0.3466 -0.1090 0.1271 -0.0021 0.2568 -0.0188 0.0411 0.0250 54 FE2 3d2+ 0.6836 0.2327 1.0588 0.3204 -0.5277 -0.0124 -0.4687 -0.2186 -0.1618 -0.2753 55 FE2 4f0 0.0611 0.0397 -0.0381 -0.0409 -0.0222 -0.0143 0.0007 0.0166 -0.0474 0.0055 56 FE2 4f1+ -0.0450 0.0481 0.0095 -0.0216 0.0436 0.0045 0.0139 -0.0044 0.0061 0.0061 57 FE2 4f2+ -0.0189 0.0678 0.0515 -0.0076 0.0333 0.0039 0.0013 -0.0069 0.0079 0.0109 58 FE2 4f3+ -0.0608 -0.0304 0.0230 -0.0174 0.0104 0.0046 0.0046 -0.0031 0.0046 0.0111 59 H1 1s -0.4727 0.2949 0.5303 0.0002 0.1733 0.3197 -0.2419 0.1334 -0.1990 0.0992 60 H1 1s 1.2182 -0.8065 -0.9848 0.4818 0.2222 -1.3184 -0.4770 -0.0855 -0.8394 0.1423 61 H23 1s -0.1499 -0.7369 -0.2521 0.1406 -0.0172 0.5307 0.3236 0.1537 -0.3491 0.2462 62 H23 1s -0.1532 2.0060 0.0891 0.6383 0.6457 -2.3476 0.6106 0.7931 -1.3879 -0.2999 63 O1 1s 0.5668 0.0988 0.0241 -0.0238 -0.3451 0.3375 0.3197 -0.0754 -0.0937 -0.0017 64 O1 1s 0.9845 0.2449 0.0775 0.0013 -0.6950 0.6880 0.8195 -0.0566 -0.2331 -0.0016 65 O1 2px 0.2963 -0.1782 -0.1354 0.1394 0.0666 -0.2438 -0.2146 -0.0061 -0.1720 0.0715 66 O1 2px -1.1260 0.4172 0.3257 -0.5472 -0.2525 0.7620 0.8229 -0.0634 1.0048 -0.3751 67 O1 2px -0.5332 -0.2510 0.2109 -0.1045 -0.2284 0.1132 0.1307 -0.1196 1.5040 -0.2562 68 O1 2pz -0.0757 0.0392 -0.1336 -0.0596 -0.1854 -0.0197 0.0208 -0.0034 0.0026 -0.1344 69 O1 2pz 0.1804 -0.1197 0.3708 -0.0625 0.5079 0.0010 -0.0665 -0.0029 -0.0150 0.6155 70 O1 2pz -0.1127 0.1748 0.2049 -0.1381 -1.5609 0.0792 0.0011 -0.3537 -0.1093 -1.6806 71 O1 3d0 -0.0703 -0.0720 0.1193 -0.0063 0.0623 0.0533 -0.0962 0.0746 -0.0965 -0.0246 72 O1 3d1+ 0.0918 -0.0039 0.0857 0.2246 0.1184 0.0694 -0.0091 -0.0028 0.0173 -0.0896 73 O1 3d2+ 0.2379 -0.0609 -0.1595 -0.0294 -0.0512 -0.0282 0.0335 0.0205 -0.0685 -0.0030 74 O23 1s 0.5768 0.7052 -0.5187 -0.3278 -0.0729 0.5599 -0.4039 0.1151 -0.1636 0.4795 75 O23 1s 1.1510 1.2891 -1.0163 -0.5441 -0.0692 1.1340 -0.9921 0.2719 -0.4710 1.2264 76 O23 2px -0.1347 -0.4094 -0.0234 -0.1915 0.0702 0.2165 -0.2633 0.2693 0.1916 -0.0940 77 O23 2px 0.5012 1.1957 -0.1571 0.6316 -0.0986 -0.7245 0.8578 -0.5463 -1.0163 0.4139 78 O23 2px 0.2937 -0.1620 -0.2195 0.0831 0.4768 0.0362 -0.6048 1.9246 -1.1942 -0.6316 79 O23 2py 0.1279 -0.3268 0.1155 -0.1267 -0.1766 0.4052 -0.0929 -0.3770 0.1884 -0.0334 80 O23 2py -0.2556 1.3162 -0.6424 0.5084 0.6402 -1.3262 0.5196 1.4837 -1.2943 0.4202 81 O23 2py 0.1691 0.5402 -0.2605 -0.0307 0.2727 -0.2120 1.0485 0.2654 -2.4395 0.2146 82 O23 2pz 0.2522 0.0085 0.1827 -0.2223 -0.0030 -0.0376 -0.0472 -0.0596 0.0235 -0.3958 83 O23 2pz -0.8470 -0.0314 -0.5509 0.1809 -0.0766 -0.0797 0.1382 0.3158 -0.1423 1.5552 84 O23 2pz 0.3746 0.0702 -0.0349 -1.3082 0.2669 0.0530 -0.5961 -0.2807 -0.3093 -3.8295 85 O23 3d2- 0.2278 0.2043 -0.0281 -0.0616 -0.0309 -0.0412 -0.0012 0.0234 -0.1367 -0.0583 86 O23 3d1- -0.0342 -0.0211 0.1099 -0.4119 -0.1014 -0.1733 -0.0256 0.0699 -0.0673 0.0865 87 O23 3d0 -0.1361 -0.0880 -0.0346 0.0065 0.0514 0.0791 0.1662 0.0161 -0.2111 -0.0252 88 O23 3d1+ -0.0488 -0.0016 -0.0458 -0.2786 0.0687 -0.0683 -0.0124 0.0168 -0.0080 0.1078 89 O23 3d2+ -0.0082 -0.3511 0.0235 0.0715 -0.0379 0.0274 0.0478 0.0084 0.0726 -0.0520 90 N12 1s 0.0113 -0.0027 -0.0017 0.0174 0.0178 0.0023 0.0086 0.0062 -0.0363 0.0103 91 N12 2px -0.2497 0.1368 -0.2555 -0.0147 0.0143 -0.0256 -0.4497 0.0498 -0.0635 0.0232 92 N12 2px -0.1373 -0.0791 0.0255 0.1865 -0.3253 0.0062 -0.5178 0.1107 0.0533 -0.3463 93 N12 2py -0.0335 -0.2780 0.3300 -0.0609 -0.1094 -0.2238 0.2488 -0.0748 -0.1927 0.3877 94 N12 2py -0.1496 0.0653 -0.1813 0.1994 0.1093 0.0656 -0.0140 -0.3530 0.1191 0.0939 95 N12 2pz 0.2255 0.1544 -0.1329 -0.0301 0.1978 0.2125 0.1514 0.0866 0.2153 -0.3318 96 N12 2pz 0.0587 0.1391 -0.0145 -0.0651 -0.2930 0.0788 -0.1416 0.1907 0.1491 -0.4629 97 N3 1s -0.0106 0.0034 -0.0002 -0.0024 0.0248 -0.0091 0.0175 0.0172 -0.0181 0.0061 98 N3 2px -0.0590 0.0142 -0.0140 0.0985 -0.3231 0.0383 -0.2672 -0.2303 -0.1720 -0.0779 99 N3 2px -0.0880 0.0519 -0.1706 -0.0418 -0.2245 -0.0082 -0.2961 -0.1293 -0.2461 0.1047 100 N3 2pz -0.0727 0.0173 -0.0302 0.0397 -0.1829 0.0059 -0.1882 -0.0618 -0.1098 0.0042 101 N3 2pz 0.0618 -0.0119 -0.0027 -0.0882 0.0548 0.0170 0.0465 -0.2642 0.0304 -0.0510 102 N45 1s 0.0107 0.0049 0.0066 -0.0280 -0.0053 -0.0170 0.0028 -0.0071 -0.0581 -0.0546 103 N45 2px 0.0310 0.0629 0.2956 0.1005 0.1083 -0.0145 -0.3653 0.1506 -0.0957 -0.1257 104 N45 2px -0.0372 -0.0366 0.0428 -0.3196 0.3610 -0.0526 -0.3743 0.1305 0.2213 0.1562 105 N45 2py -0.2785 -0.1856 -0.1717 0.0305 0.1759 -0.0198 0.2265 -0.3688 -0.1939 -0.3476 106 N45 2py 0.2070 0.0753 0.3389 -0.2896 -0.2017 -0.2209 0.0174 -0.5160 0.0800 -0.3118 107 N45 2pz -0.2147 -0.1136 0.0989 -0.0366 0.3468 -0.0532 -0.1138 -0.3593 -0.2100 -0.3517 108 N45 2pz -0.0211 -0.0740 0.0397 -0.2254 -0.2999 -0.1791 0.1588 -0.4016 -0.3227 -0.9023 109 N6 1s -0.0094 -0.0029 -0.0054 -0.0166 0.0008 -0.0069 0.0029 0.0013 -0.0215 -0.0043 110 N6 2px 0.0326 0.0228 -0.0990 -0.1482 0.0809 0.0051 -0.0279 -0.1678 0.0380 0.1535 111 N6 2px 0.1118 0.0597 0.2507 0.1458 0.1829 0.1088 -0.2130 -0.1597 -0.1755 0.0935 112 N6 2pz -0.0830 -0.0595 0.0048 0.1566 -0.2281 -0.0373 0.1569 0.2501 -0.0095 -0.1852 113 N6 2pz -0.0097 0.0399 0.0423 -0.1400 0.1024 -0.0121 -0.0676 0.1458 -0.0008 -0.2734 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0205 0.0337 -0.0125 0.0393 0.0090 -0.0111 0.0493 -0.0280 -0.0085 -0.0049 2 FE1 1s 0.1286 0.2130 -0.0786 0.2503 0.0628 -0.0769 0.3607 -0.2514 -0.0508 0.0582 3 FE1 1s -0.2322 -0.4090 0.1579 -0.4505 -0.0851 0.1300 -0.5771 0.3829 0.1545 -0.0826 4 FE1 1s 0.0502 -0.3210 0.2503 -0.0457 -0.1117 0.3729 0.5671 -1.7398 -1.2677 -0.4253 5 FE1 1s -0.8935 1.1775 -0.6038 1.6706 -2.4959 -1.7072 -6.0074 15.9197 -1.4385 -0.2359 6 FE1 1s 0.0066 0.0190 0.0423 -0.0101 -0.1412 -0.0896 -0.1210 0.7021 -0.8486 0.4151 7 FE1 2px 0.0060 0.0019 -0.0070 -0.0071 0.0067 0.0008 -0.0020 0.0038 0.0024 -0.0001 8 FE1 2px -0.1018 -0.0326 0.1775 0.1338 -0.0468 -0.0177 0.0144 -0.0122 -0.0106 -0.0002 9 FE1 2px 0.1951 0.0765 -0.4123 -0.3026 0.0979 0.0395 -0.0434 0.0266 0.0294 0.0008 10 FE1 2px -0.8971 -0.8012 1.7201 1.6581 -0.4614 -0.5728 0.2047 -0.2050 -0.2453 0.1097 11 FE1 2px -0.4890 -0.1225 0.5368 0.3878 -0.0453 -0.5915 -0.1245 -0.1895 -0.1290 -0.0163 12 FE1 2pz 0.0005 0.0018 -0.0008 0.0012 -0.0049 -0.0010 -0.0065 0.0235 -0.0296 -0.0585 13 FE1 2pz -0.0328 -0.0895 0.0401 -0.0733 0.0354 0.0149 0.0164 -0.0936 0.0888 0.0380 14 FE1 2pz 0.0899 0.2390 -0.1073 0.2044 -0.0756 -0.0494 -0.0020 0.2387 -0.2564 -0.1352 15 FE1 2pz -0.5538 -0.8534 0.2983 -0.6038 0.5836 -0.0162 0.0082 -1.2215 3.1972 0.7294 16 FE1 2pz 0.0674 -0.4185 0.1572 -0.4765 0.5387 0.5409 0.8497 -3.8655 1.4243 -1.3398 17 FE1 3d0 -0.0014 0.0043 -0.0017 0.0073 0.0067 -0.0271 0.0677 -0.0005 -0.0286 -0.0047 18 FE1 3d0 0.0108 -0.0465 0.0471 -0.0585 -0.0657 0.1648 -0.4107 0.0246 0.0925 0.0466 19 FE1 3d0 0.4795 0.5387 -0.4178 0.1771 0.2736 -0.8926 3.3836 -0.6343 -3.2773 -0.6918 20 FE1 3d1+ 0.0264 -0.0043 -0.0113 -0.0084 -0.0343 0.0170 0.0118 -0.0069 0.0061 -0.0002 21 FE1 3d1+ -0.1496 0.0376 0.0490 0.0047 0.2221 -0.0537 -0.0269 0.0438 -0.0315 0.0126 22 FE1 3d1+ 0.3849 0.8779 -1.6960 -1.2142 -1.8660 0.3602 -0.0912 -0.3811 0.2837 0.1747 23 FE1 3d2+ -0.0205 0.0051 -0.0295 -0.0025 -0.0674 0.0288 0.0200 -0.0044 0.0075 0.0022 24 FE1 3d2+ 0.1162 -0.0355 0.1485 0.0241 0.3796 -0.1797 -0.1419 0.0237 -0.0429 -0.0271 25 FE1 3d2+ -0.1404 0.0259 0.0811 0.3315 -2.5028 0.8753 0.9672 -0.2831 0.2164 0.2461 26 FE1 4f0 0.0093 0.0363 -0.0184 0.0392 0.0021 0.0064 -0.0167 -0.0080 0.0233 -0.0149 27 FE1 4f1+ -0.0131 -0.0125 0.0445 0.0317 0.0069 -0.0014 0.0116 0.0030 -0.0036 0.0053 28 FE1 4f2+ -0.0140 0.0068 -0.0646 -0.0352 0.0022 -0.0001 -0.0141 -0.0014 0.0046 0.0004 29 FE1 4f3+ 0.0222 0.0500 -0.0240 0.0441 0.0002 -0.0109 0.0188 0.0190 -0.0171 -0.0028 30 FE2 1s -0.0117 0.0348 -0.0295 0.0502 0.0000 -0.0187 0.0038 0.0389 0.0172 -0.0088 31 FE2 1s -0.0746 0.2220 -0.1897 0.3235 -0.0072 -0.1297 0.0165 0.3612 0.1381 0.0647 32 FE2 1s 0.1148 -0.4154 0.3424 -0.5990 -0.0225 0.2272 -0.0708 -0.5750 -0.3017 -0.0923 33 FE2 1s -0.6654 -0.2547 -0.0562 0.2959 -0.3563 0.1523 -1.3907 0.9866 1.3302 -0.2076 34 FE2 1s 1.3721 -0.0821 0.0311 -0.8514 2.7986 1.3819 6.5084 -15.7173 1.3219 -1.3567 35 FE2 1s -0.0234 -0.0440 -0.0240 -0.0008 0.1592 0.0936 0.1395 -0.6470 0.8726 0.3695 36 FE2 2px -0.0069 -0.0064 -0.0017 0.0072 -0.0042 -0.0100 -0.0013 -0.0033 -0.0019 -0.0015 37 FE2 2px 0.1003 0.1526 0.0402 -0.1135 0.0411 0.0631 0.0052 0.0085 0.0050 -0.0006 38 FE2 2px -0.1885 -0.3458 -0.0999 0.2542 -0.0973 -0.1388 -0.0120 -0.0240 -0.0161 0.0014 39 FE2 2px 0.7474 1.6489 -0.0594 -1.4603 0.5899 0.4731 -0.1753 0.1397 0.1370 -0.0127 40 FE2 2px 0.6495 0.4052 0.0541 -0.4006 0.4876 -0.0875 -0.2204 0.0520 -0.0177 -0.0504 41 FE2 2pz 0.0004 -0.0001 0.0015 -0.0023 -0.0037 0.0006 -0.0077 0.0263 -0.0388 0.0682 42 FE2 2pz 0.0039 0.0646 -0.0494 0.0803 0.0416 -0.0145 0.0579 -0.0710 0.0938 -0.0376 43 FE2 2pz -0.0076 -0.1851 0.1385 -0.2330 -0.1061 0.0539 -0.1622 0.1675 -0.2772 0.1489 44 FE2 2pz -0.3264 0.6340 -0.5785 1.1286 0.6292 -0.1788 0.2505 -1.2830 3.1180 -0.8909 45 FE2 2pz 0.2133 0.1323 -0.1568 0.1258 0.7938 0.1530 1.6474 -3.3149 1.6532 1.1211 46 FE2 3d0 0.0020 0.0063 -0.0056 0.0086 -0.0051 -0.0205 0.0113 0.0391 0.0406 -0.0016 47 FE2 3d0 -0.0479 -0.0790 0.0292 -0.0495 0.0488 0.1380 -0.0793 -0.2676 -0.1833 0.0205 48 FE2 3d0 -0.0134 0.8070 -0.3595 0.8163 -0.0906 -1.4065 0.2259 2.4357 4.0386 -0.3650 49 FE2 3d1+ 0.0526 0.0291 0.0052 -0.0271 -0.0151 -0.0106 -0.0086 -0.0114 -0.0005 0.0030 50 FE2 3d1+ -0.2834 -0.0990 -0.0492 0.0790 0.1059 0.0613 0.0257 0.0522 0.0011 -0.0186 51 FE2 3d1+ 0.6721 1.8679 0.2737 -1.2423 -0.8953 -0.7465 -0.4167 -0.5061 -0.0106 0.0789 52 FE2 3d2+ 0.0276 -0.0114 -0.0190 -0.0052 0.0179 0.0640 0.0259 0.0263 0.0096 -0.0037 53 FE2 3d2+ -0.1303 0.1009 0.0899 -0.0010 -0.1064 -0.3786 -0.1581 -0.1524 -0.0552 0.0174 54 FE2 3d2+ -0.1336 -0.1886 -0.2252 -0.2011 1.1918 2.3064 0.9028 0.9236 0.3165 -0.1445 55 FE2 4f0 -0.0041 -0.0393 0.0209 -0.0394 -0.0052 -0.0034 -0.0043 0.0036 0.0238 0.0133 56 FE2 4f1+ -0.0025 0.0327 0.0114 -0.0199 -0.0027 0.0067 0.0008 0.0002 0.0013 0.0023 57 FE2 4f2+ -0.0196 0.0560 0.0260 -0.0209 0.0133 0.0080 0.0038 0.0014 0.0001 -0.0032 58 FE2 4f3+ 0.0016 0.0488 -0.0301 0.0549 0.0160 -0.0148 0.0285 -0.0016 0.0181 -0.0058 59 H1 1s -0.1325 -0.0697 0.1411 -0.0635 -0.1183 0.4179 -0.0385 -0.0455 -0.0011 0.0178 60 H1 1s 0.3913 0.1594 0.2957 -0.0581 0.2720 -0.1626 -0.1798 -0.0309 -0.0840 0.3678 61 H23 1s 0.0219 -0.2750 0.0454 -0.1971 0.0842 0.0171 -0.6237 -0.2591 -0.1465 -0.0750 62 H23 1s -0.1099 0.0341 -0.3497 -0.0738 -0.0329 0.2577 0.1400 0.1148 0.1105 1.1416 63 O1 1s -0.1282 -0.8969 -0.5788 -0.6700 -0.1466 -0.3873 -0.2150 -0.0106 0.0272 -0.1103 64 O1 1s -0.3488 -2.1183 -1.4342 -1.5024 -0.3740 -0.7406 -0.6858 -0.1283 0.0426 -0.2303 65 O1 2px 0.0079 -0.0982 0.0876 -0.1228 -0.0295 0.1308 -0.0571 -0.0250 -0.0012 0.0370 66 O1 2px 0.0138 0.6450 -0.3032 0.7274 0.1725 -0.6663 0.3813 0.1527 0.0280 -0.2470 67 O1 2px -0.2974 -0.3856 -0.4696 -0.1381 -0.2533 -0.3057 0.0569 -0.0057 0.1266 -0.7081 68 O1 2pz 0.2901 -0.1147 0.0842 0.0482 -0.0186 0.0415 0.0227 -0.0383 -0.0606 0.0063 69 O1 2pz -0.8875 0.5247 -0.4170 -0.3518 0.1407 -0.0989 -0.1047 0.1870 0.2877 -0.0308 70 O1 2pz 2.5082 -0.4610 -0.0199 -0.9338 2.3241 1.5659 1.7865 -2.6701 -2.3128 -0.3328 71 O1 3d0 0.0351 0.0772 -0.0376 0.0570 0.0452 -0.0544 -0.0049 0.0085 -0.0039 0.0019 72 O1 3d1+ -0.0602 -0.0456 0.0573 0.0723 -0.0444 -0.0347 0.0091 0.0232 -0.0590 0.0014 73 O1 3d2+ 0.0385 0.0212 0.0204 -0.0203 0.0488 -0.0940 -0.0128 0.0063 -0.0114 0.0272 74 O23 1s -0.2627 -0.6755 1.4714 -1.0944 -0.1957 0.1667 0.3687 0.2088 0.0980 -0.2620 75 O23 1s -0.5550 -1.4939 3.4792 -2.4742 -0.3821 0.6274 0.4830 0.2747 0.1128 -0.6218 76 O23 2px 0.0210 0.1409 0.0499 0.1295 0.0165 0.0138 0.1466 0.0710 0.0194 -0.0515 77 O23 2px -0.1595 -0.7997 -0.0848 -0.7070 -0.1616 0.2239 -0.6555 -0.3085 -0.0850 0.3185 78 O23 2px -0.2864 -0.5897 -1.4725 0.1337 -1.1001 2.6679 1.2140 0.6004 0.4862 0.8873 79 O23 2py 0.0538 0.1766 -0.1379 0.2048 -0.0001 -0.0648 0.1633 0.0475 0.0266 -0.0299 80 O23 2py -0.2706 -0.9635 0.9494 -1.1770 0.0655 0.2836 -1.0192 -0.3492 -0.1904 0.3049 81 O23 2py 0.2142 0.5287 0.0609 0.1651 0.8655 -1.4037 -1.2817 -0.4769 -0.3842 1.6855 82 O23 2pz -0.1399 0.1070 -0.0108 -0.1715 -0.0283 0.0244 -0.0264 -0.1176 -0.1006 0.0166 83 O23 2pz 0.3060 -0.5432 0.1246 0.7748 0.0766 -0.1521 0.1254 0.4764 0.4591 -0.0653 84 O23 2pz -0.9044 0.0012 0.4682 -0.8023 -1.2150 -0.0587 3.2974 -7.6875 -4.9275 -0.0009 85 O23 3d2- -0.0300 -0.0957 -0.1771 -0.0092 -0.0764 0.0974 0.0937 0.0392 0.0298 0.0627 86 O23 3d1- -0.1023 -0.1114 0.0540 0.1032 0.0946 0.0230 -0.0044 -0.0411 0.0843 -0.0094 87 O23 3d0 0.0318 0.1382 -0.0808 0.1452 0.0034 0.0309 0.0536 0.0253 0.0123 0.0204 88 O23 3d1+ -0.0255 0.0729 -0.0307 -0.0448 -0.1746 -0.0660 -0.0103 -0.1038 0.0556 0.0153 89 O23 3d2+ -0.0081 -0.1425 -0.2737 -0.0135 -0.0637 0.0830 -0.0088 0.0018 0.0234 -0.0274 90 N12 1s 0.0272 0.0538 -0.0525 -0.0045 -0.0197 -0.0208 -0.0725 0.2015 -0.1078 -0.6175 91 N12 2px -0.2290 0.0248 -0.4585 -0.4031 0.4175 -0.2440 -0.0609 0.0425 -0.0385 0.0058 92 N12 2px -0.4216 -0.1026 0.0305 -0.0316 1.1368 -0.5553 0.2903 -0.2246 -0.3465 -0.1228 93 N12 2py 0.0458 -0.0752 0.0618 -0.0688 -0.2991 -0.0615 0.2797 0.0288 -0.0443 -0.1072 94 N12 2py 0.1797 0.0515 0.0003 0.0422 -0.8315 0.0902 1.2785 -0.6996 -0.2880 0.1796 95 N12 2pz 0.0958 0.0715 0.1354 0.2678 0.0380 0.1927 -0.4889 0.1006 0.1931 -0.1531 96 N12 2pz 0.0568 -0.2279 0.5700 0.3120 0.4350 0.4994 -0.7133 -0.4947 0.4392 0.6937 97 N3 1s -0.0184 -0.0112 0.0379 0.0480 0.0060 0.0012 -0.0034 0.0902 -0.0505 -0.2540 98 N3 2px -0.0899 0.1706 -0.0735 0.1163 -0.2784 0.0321 -0.2281 0.0609 -0.0388 -0.1565 99 N3 2px -0.1244 0.0734 0.0705 0.1323 -0.4943 0.1556 -0.3916 0.2202 0.1890 0.2894 100 N3 2pz -0.0631 0.0391 0.0504 0.0951 -0.1026 0.0461 -0.0622 0.1261 -0.0014 -0.1788 101 N3 2pz 0.0189 0.1889 -0.3309 -0.2707 -0.4307 0.1156 -0.4896 -0.5445 0.3107 0.5607 102 N45 1s -0.0100 -0.0071 -0.0152 0.0533 0.0365 -0.0395 0.0565 -0.1900 0.1168 -0.5671 103 N45 2px 0.4607 -0.4544 -0.0570 0.1627 -0.2451 -0.4509 -0.1114 -0.0830 0.0445 0.0108 104 N45 2px 0.7239 0.1920 0.0365 -0.0642 -0.5271 -0.9507 -0.3617 0.3114 0.2644 0.0530 105 N45 2py -0.1578 -0.0951 0.1462 -0.2122 0.1391 0.1358 0.0811 0.1780 0.0501 -0.0652 106 N45 2py -0.3035 -0.0119 -0.0181 0.0122 0.3468 0.4609 0.2280 1.2533 0.7361 0.1021 107 N45 2pz 0.1433 -0.3071 0.1352 -0.1400 -0.0207 -0.0865 0.0082 0.3938 0.2231 0.1794 108 N45 2pz 0.1712 -0.4002 -0.0014 0.1396 0.2758 -0.2938 0.4432 -0.0192 0.7214 -0.6980 109 N6 1s 0.0314 0.0468 -0.0047 -0.0192 0.0140 0.0362 0.0387 -0.0938 0.0574 -0.2723 110 N6 2px -0.0228 -0.1840 -0.1265 0.2619 0.1264 0.0292 -0.0349 -0.0161 -0.0681 0.0057 111 N6 2px 0.0640 -0.0685 -0.0169 -0.0666 0.3124 0.5203 0.1542 -0.4296 -0.2879 -0.0499 112 N6 2pz -0.0326 0.1751 0.1207 -0.2596 -0.1708 -0.1433 -0.0161 0.0995 0.1306 0.1130 113 N6 2pz 0.1304 0.5483 0.1541 -0.3744 -0.3272 -0.3206 0.1762 -0.1184 0.3710 -0.3462 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0008 0.0010 0.0073 -0.0030 0.0115 0.0006 -0.0048 0.0010 0.0046 -0.0139 2 FE1 1s -0.0432 -0.0224 -0.1395 0.0686 -0.0092 0.0091 0.0256 -0.0093 -0.0408 0.0501 3 FE1 1s 0.0824 0.0409 0.2636 -0.1319 0.0074 -0.0119 -0.0651 0.0248 0.0932 -0.1242 4 FE1 1s -0.2910 -0.0355 -0.5846 0.2893 0.6578 0.0993 0.5619 -0.0631 -1.1146 0.4704 5 FE1 1s 1.2963 0.2961 5.6927 -2.2835 -0.4175 -2.5696 0.7402 -1.4115 4.7546 -1.0519 6 FE1 1s 0.0047 -0.1040 0.0673 0.0599 -0.3989 -0.2356 0.0164 -0.1827 0.3554 0.1021 7 FE1 2px 0.0190 0.0107 0.0021 0.0337 0.0154 -0.0442 -0.0300 -0.0343 0.0043 -0.0923 8 FE1 2px 0.0034 -0.0044 -0.0025 -0.0121 0.0020 -0.0030 -0.0039 -0.0037 0.0019 -0.0215 9 FE1 2px 0.0051 0.0176 0.0103 0.0736 0.0113 -0.0445 -0.0346 -0.0365 -0.0042 -0.0640 10 FE1 2px 0.2927 -0.2286 -0.1254 -0.6393 0.1082 -0.1143 0.0913 0.1922 0.0479 0.3358 11 FE1 2px -0.5275 0.0604 0.0842 0.1128 -0.1421 0.2614 0.1256 0.2426 -0.1123 0.1035 12 FE1 2pz 0.0035 0.0024 0.0303 -0.0128 0.0656 0.0026 0.0018 -0.0090 0.0439 0.0027 13 FE1 2pz -0.0009 0.0062 0.0046 -0.0023 -0.0004 0.0094 -0.0112 0.0014 0.0100 -0.0024 14 FE1 2pz 0.0075 -0.0164 0.0170 -0.0076 0.0789 -0.0290 0.0412 -0.0169 0.0287 0.0106 15 FE1 2pz -0.1372 0.2590 -0.1693 0.1485 -0.7258 0.2192 -0.4221 0.0364 0.1861 0.1614 16 FE1 2pz -0.0582 0.2151 -0.6304 0.0562 0.9321 1.0281 -0.6282 0.6801 -0.8704 -0.3049 17 FE1 3d0 0.0011 0.0017 0.0087 -0.0069 0.0029 0.0031 0.0025 0.0026 -0.0068 -0.0019 18 FE1 3d0 0.0002 -0.0054 -0.0361 0.0360 -0.0017 -0.0466 0.0102 -0.0294 0.0643 0.0285 19 FE1 3d0 -0.2425 -0.3704 -0.4963 -0.0245 -0.2533 1.3306 -0.8065 0.7058 -1.6880 -0.6462 20 FE1 3d1+ -0.0229 -0.0007 0.0020 0.0058 -0.0020 0.0009 -0.0030 0.0039 -0.0016 0.0062 21 FE1 3d1+ 0.1581 -0.0004 -0.0075 -0.0254 0.0233 -0.0141 0.0432 -0.0576 0.0256 -0.0730 22 FE1 3d1+ -0.3969 -0.3586 0.1693 0.4001 -0.0354 -0.3788 -0.0160 0.9478 0.0480 -0.4180 23 FE1 3d2+ 0.0170 0.0061 -0.0053 0.0051 0.0013 -0.0086 -0.0015 -0.0003 0.0016 -0.0064 24 FE1 3d2+ -0.1195 -0.0131 0.0257 -0.0187 -0.0127 0.0571 -0.0289 -0.0257 -0.0265 0.0675 25 FE1 3d2+ 0.4190 -0.2089 -0.1035 -0.2451 -0.1384 -0.0358 0.6527 1.3315 0.2167 -0.1522 26 FE1 4f0 0.0012 0.0016 0.0044 -0.0014 0.0109 -0.0043 0.0046 -0.0014 0.0037 -0.0011 27 FE1 4f1+ 0.0155 -0.0140 0.0000 -0.0170 0.0015 -0.0018 0.0055 0.0088 0.0021 -0.0080 28 FE1 4f2+ -0.0040 -0.0094 0.0048 0.0055 -0.0006 -0.0004 -0.0074 0.0051 -0.0029 0.0035 29 FE1 4f3+ 0.0000 -0.0032 0.0009 -0.0015 -0.0038 0.0022 -0.0033 0.0031 -0.0033 -0.0049 30 FE2 1s 0.0010 0.0021 0.0014 -0.0022 0.0212 0.0089 -0.0085 0.0079 -0.0002 -0.0033 31 FE2 1s 0.0029 0.0081 0.0797 -0.0315 -0.0470 -0.0536 0.0524 -0.0268 -0.0035 0.0023 32 FE2 1s -0.0059 -0.0182 -0.1574 0.0623 0.0838 0.1172 -0.1244 0.0610 0.0203 -0.0114 33 FE2 1s 0.0902 0.1639 0.6659 -0.2083 0.6434 -0.8016 0.9861 -0.4450 0.4437 0.2790 34 FE2 1s -1.0385 -0.0960 -4.8794 1.7083 2.2291 3.1536 -1.0322 1.7880 -4.3858 0.3254 35 FE2 1s -0.0779 0.0623 -0.3259 0.1082 -0.2372 0.0996 0.0057 0.0956 -0.4316 0.0780 36 FE2 2px 0.0239 0.0208 -0.0084 0.0138 0.0080 -0.0284 -0.0301 0.0168 0.0062 0.0342 37 FE2 2px -0.0022 -0.0092 0.0070 0.0098 0.0025 -0.0008 -0.0068 0.0031 0.0023 0.0121 38 FE2 2px 0.0332 0.0399 -0.0283 -0.0154 0.0044 -0.0356 -0.0228 0.0147 0.0004 0.0140 39 FE2 2px -0.1694 -0.3146 0.2579 0.2699 0.0307 0.0567 -0.1777 -0.1290 -0.0902 -0.0042 40 FE2 2px -0.1162 0.2155 -0.1670 -0.2125 0.0119 -0.0722 0.0055 -0.2638 0.1542 -0.1050 41 FE2 2pz -0.0021 -0.0069 -0.0174 0.0157 -0.0806 -0.0227 -0.0037 -0.0245 0.0604 0.0265 42 FE2 2pz -0.0009 0.0040 0.0049 -0.0018 -0.0123 -0.0121 0.0090 -0.0071 0.0096 0.0111 43 FE2 2pz 0.0005 -0.0179 -0.0329 0.0232 -0.0642 0.0083 -0.0358 -0.0103 0.0618 0.0029 44 FE2 2pz 0.0200 0.2640 0.2760 -0.1358 0.7648 -0.2216 0.4101 -0.0163 -0.0399 0.0964 45 FE2 2pz -0.3648 0.0347 -1.3641 0.5793 -0.3335 0.2084 0.3548 0.1507 -1.4698 0.4875 46 FE2 3d0 -0.0016 0.0005 -0.0051 0.0014 0.0081 0.0009 -0.0002 -0.0008 0.0061 0.0013 47 FE2 3d0 0.0053 0.0009 0.0141 -0.0035 -0.0357 -0.0024 0.0037 0.0064 -0.0803 -0.0002 48 FE2 3d0 0.1554 0.2690 0.6972 -0.2571 0.0223 -0.2589 -0.1723 -0.2464 2.4910 -0.0895 49 FE2 3d1+ 0.0128 -0.0047 0.0075 0.0192 -0.0018 0.0043 0.0055 0.0076 0.0037 -0.0007 50 FE2 3d1+ -0.0942 0.0148 -0.0362 -0.1064 0.0075 -0.0046 -0.0303 -0.0736 -0.0240 0.0122 51 FE2 3d1+ -0.0575 0.2231 0.0840 0.7586 -0.0531 -0.4053 -0.0066 0.9381 0.0186 -0.4305 52 FE2 3d2+ 0.0112 0.0038 0.0065 0.0126 0.0008 0.0049 0.0013 0.0008 0.0026 0.0049 53 FE2 3d2+ -0.0785 -0.0094 -0.0409 -0.0654 -0.0035 -0.0436 -0.0188 0.0140 -0.0169 -0.0358 54 FE2 3d2+ 0.2200 -0.3239 0.3402 0.0178 -0.0235 0.9216 0.4489 -1.0800 0.1014 0.2909 55 FE2 4f0 0.0005 0.0004 -0.0003 -0.0007 -0.0055 -0.0013 -0.0009 -0.0014 0.0029 0.0007 56 FE2 4f1+ 0.0027 -0.0159 0.0078 0.0020 -0.0012 0.0087 0.0003 -0.0077 -0.0001 0.0038 57 FE2 4f2+ -0.0071 0.0094 0.0010 0.0091 -0.0023 0.0011 0.0048 0.0070 0.0010 -0.0012 58 FE2 4f3+ -0.0006 0.0009 -0.0013 0.0001 -0.0019 0.0025 -0.0037 0.0008 0.0065 -0.0007 59 H1 1s 0.3801 -0.1244 0.0888 0.0346 0.2499 -0.2030 -0.1625 -0.0514 -0.0886 0.1201 60 H1 1s -1.5097 0.5660 -0.4192 -0.0718 -1.3040 1.0567 0.9987 0.2525 0.5276 -0.7065 61 H23 1s -0.3545 0.1644 0.0383 -0.0951 0.2441 0.0734 0.4874 -0.0072 0.0395 -0.1052 62 H23 1s 1.4691 -0.6822 -0.2936 0.4881 -1.2758 -0.5940 -2.6410 -0.0340 -0.3312 0.7008 63 O1 1s -0.0213 -0.0069 0.0128 0.0085 0.0234 -0.0576 -0.3029 0.0049 0.0440 -0.0941 64 O1 1s 0.1311 -0.1127 0.0755 0.0423 0.2491 -0.3664 -0.9713 -0.0573 0.0067 -0.1526 65 O1 2px 0.0410 -0.0144 0.0051 0.0116 -0.0103 0.0123 -0.0066 0.0038 0.0123 -0.0131 66 O1 2px -0.0958 0.0065 0.0178 -0.0688 0.1751 -0.1269 -0.0270 -0.0369 -0.1139 0.1394 67 O1 2px 1.6456 -0.6869 0.4888 0.0709 1.4389 -1.1324 -1.4849 -0.2139 -0.4997 0.5915 68 O1 2pz 0.0160 -0.0015 -0.0231 -0.0081 0.0062 -0.0056 0.0018 0.0279 0.0124 0.0305 69 O1 2pz -0.0819 0.0042 0.1637 0.0567 -0.0475 0.0322 -0.0214 -0.1677 -0.1422 -0.2378 70 O1 2pz -0.1871 -0.2780 -1.1318 0.4607 0.2738 1.1138 -0.4483 -0.1653 -1.3510 0.8091 71 O1 3d0 0.0175 0.0313 -0.0080 0.0279 0.0029 -0.0285 -0.0245 -0.0060 -0.0061 -0.0033 72 O1 3d1+ -0.0070 -0.0018 -0.0002 0.0032 -0.0060 0.0090 0.0056 -0.0039 0.0060 0.0053 73 O1 3d2+ 0.0069 0.0182 -0.0101 0.0164 -0.0239 -0.0036 -0.0055 0.0013 0.0039 -0.0024 74 O23 1s 0.0261 0.0189 0.0763 -0.0920 -0.0666 0.3725 -0.0260 0.1268 0.2219 -0.0844 75 O23 1s -0.1011 0.1591 0.2164 -0.2732 0.0002 1.0224 0.4191 0.3288 0.6060 -0.2836 76 O23 2px -0.0183 0.0370 -0.0009 0.0074 0.0070 0.0091 0.0278 0.0006 -0.0022 0.0085 77 O23 2px 0.1121 -0.2382 0.0032 -0.0518 -0.1208 -0.0149 -0.2313 0.0009 0.0076 -0.0050 78 O23 2px 1.3323 -0.4747 -0.0914 0.3951 -0.6193 -0.3073 -0.9496 0.0170 -0.2178 0.7431 79 O23 2py 0.0502 -0.0491 0.0135 0.0006 0.0194 -0.0165 0.0318 -0.0063 -0.0106 -0.0064 80 O23 2py -0.1293 0.1899 -0.0996 0.0464 -0.2250 0.0288 -0.3730 0.0267 0.0254 0.1012 81 O23 2py 1.0546 -0.6363 -0.4069 0.5152 -1.1235 -1.1834 -2.4303 -0.2946 -0.6682 0.6760 82 O23 2pz -0.0217 -0.0111 -0.0350 0.0384 0.0111 -0.0042 0.0047 -0.0299 0.0136 -0.0139 83 O23 2pz 0.1208 0.0639 0.2226 -0.2643 -0.0896 0.0171 -0.0076 0.2176 -0.1796 0.0788 84 O23 2pz -0.7087 -0.5186 -2.8096 1.0257 0.3211 1.2244 -0.4025 1.4108 -2.9759 -0.5776 85 O23 3d2- 0.0049 -0.0439 -0.0075 -0.0053 -0.0422 -0.0003 -0.0231 -0.0025 -0.0005 0.0054 86 O23 3d1- -0.0097 0.0099 0.0077 -0.0002 -0.0008 0.0328 0.0025 -0.0308 -0.0217 0.0135 87 O23 3d0 -0.0210 -0.0361 0.0034 -0.0247 -0.0134 0.0219 0.0330 0.0038 0.0008 0.0022 88 O23 3d1+ -0.0008 0.0001 -0.0121 0.0040 -0.0010 -0.0282 0.0082 0.0634 -0.0009 -0.0212 89 O23 3d2+ 0.0256 -0.0277 0.0159 -0.0038 0.0309 -0.0052 -0.0019 -0.0005 0.0001 -0.0049 90 N12 1s 0.6016 -0.1164 -1.0229 0.0887 -0.1424 0.0412 0.4048 -0.0921 -0.0236 0.0785 91 N12 2px 0.0775 -0.2544 0.0313 -0.1718 0.0229 0.0503 0.2022 0.4481 0.1048 0.5390 92 N12 2px -0.1412 0.4985 -0.2842 0.2815 -0.0887 0.1556 -0.5281 -1.3138 -0.4790 -1.1968 93 N12 2py -0.0288 0.2836 -0.1852 0.2048 0.0752 -0.1293 0.0794 -0.4297 0.0706 0.1032 94 N12 2py 0.1594 -0.6225 -0.0510 -0.3174 -0.3105 0.4455 -0.1924 1.3856 -0.4865 -0.2898 95 N12 2pz 0.1134 -0.2285 -0.0972 -0.1049 -0.2403 0.2029 -0.1968 0.2472 -0.1732 -0.4775 96 N12 2pz -0.0368 0.4229 -0.2386 0.3444 0.4479 -0.7813 0.7661 -0.9417 0.6465 1.4847 97 N3 1s -0.6059 -0.5857 -0.1086 0.3735 0.1235 -0.2949 -0.0868 0.0529 0.0024 0.0326 98 N3 2px -0.1342 0.2084 0.0296 0.0305 -0.1130 0.2830 -0.1824 -0.0033 -0.1470 0.2959 99 N3 2px 0.4255 -0.3268 0.0789 -0.1884 0.3247 -0.7798 0.5463 0.0648 0.5752 -0.6241 100 N3 2pz -0.1459 -0.0095 0.0097 0.0739 -0.0347 0.1038 -0.1434 -0.0023 -0.0633 0.1274 101 N3 2pz -0.0234 -0.1053 -0.1664 0.1484 0.0410 -0.5049 0.4686 0.0783 0.2453 -0.1329 102 N45 1s 0.3410 0.0151 0.7722 0.5053 -0.6557 -0.2976 0.4382 0.0029 -0.0949 0.0070 103 N45 2px 0.0374 -0.2774 0.1092 -0.1441 -0.0259 0.1707 0.1639 -0.3903 -0.2284 -0.0423 104 N45 2px -0.0787 0.5603 -0.0609 0.4142 -0.0753 -0.6163 -0.3491 1.1856 0.7671 0.0057 105 N45 2py -0.0315 0.3272 0.0074 0.1659 -0.0490 -0.2995 0.1007 0.3101 -0.2773 -0.0160 106 N45 2py 0.2015 -0.6074 0.3502 -0.3184 -0.0831 0.6627 -0.0907 -1.0584 1.0859 0.1211 107 N45 2pz -0.1035 0.2231 -0.1269 -0.0431 0.2074 -0.1827 0.1751 0.1248 -0.5346 -0.0331 108 N45 2pz 0.1485 -0.3029 0.1140 -0.1295 -0.0631 0.6109 -0.6242 -0.3600 1.8516 0.0400 109 N6 1s -0.2471 0.0042 -0.0368 -0.7557 -0.2739 -0.4458 -0.0840 -0.1834 -0.0677 0.0779 110 N6 2px -0.0014 0.1374 -0.0540 0.1197 0.0219 0.0157 -0.0473 0.0897 0.1383 -0.0838 111 N6 2px 0.0458 -0.2938 0.0669 -0.0132 0.0569 0.1797 0.1425 -0.1702 -0.5770 0.2120 112 N6 2pz 0.0643 -0.2003 0.0916 0.0313 0.0999 0.1145 0.1292 -0.1151 -0.2264 0.0883 113 N6 2pz -0.0646 0.3322 -0.1225 0.1509 -0.0415 -0.1365 -0.3834 0.4526 0.8272 -0.3059 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0077 -0.0503 0.0029 -0.0066 -0.0005 -0.0087 -0.0203 0.0245 0.5281 -1.6298 2 FE1 1s -0.0085 0.0444 0.0028 -0.0284 -0.0286 -0.0155 -0.0187 0.0214 0.5313 -1.6974 3 FE1 1s 0.0272 -0.1542 -0.0032 0.0548 0.0524 0.0162 0.0092 -0.0092 -0.3184 1.0991 4 FE1 1s -0.3804 1.3833 0.0065 -0.1908 -0.1436 0.0111 -0.0069 -0.1378 0.2288 -1.0541 5 FE1 1s 0.0148 -0.1301 0.2723 -1.5727 -0.1335 -0.3230 0.3333 1.4385 0.2903 0.0323 6 FE1 1s 0.0238 -0.0430 0.0460 -0.1510 0.0763 0.0313 0.0759 0.1347 0.0128 -0.3261 7 FE1 2px 0.0189 -0.0056 0.3868 0.0699 -0.5534 1.0219 0.1823 0.0823 0.0012 -0.0025 8 FE1 2px 0.0115 -0.0031 0.2612 0.0476 -0.3811 0.7052 0.1304 0.0663 0.0008 -0.0021 9 FE1 2px -0.0093 0.0033 -0.1465 -0.0273 0.2282 -0.4254 -0.0827 -0.0610 -0.0003 0.0018 10 FE1 2px 0.0229 -0.1274 -0.1513 -0.0101 -0.1625 0.3276 0.7372 0.2795 -0.0059 0.0010 11 FE1 2px -0.0723 0.2944 0.5296 0.1468 0.0445 -0.0034 -1.5233 3.1544 -0.0412 0.0642 12 FE1 2pz 0.0012 0.0276 -0.0063 0.7429 0.8955 0.4351 0.0179 -0.0419 -0.0071 0.0095 13 FE1 2pz 0.0016 0.0083 -0.0041 0.5128 0.6231 0.3034 0.0127 -0.0328 -0.0102 0.0192 14 FE1 2pz -0.0033 0.0160 0.0029 -0.3170 -0.3837 -0.1880 -0.0080 0.0276 0.0163 -0.0492 15 FE1 2pz 0.1236 -0.2722 -0.0607 0.6826 0.3544 0.1770 0.0424 -0.0604 0.0723 0.4927 16 FE1 2pz 0.1689 -0.8426 -0.1188 0.4458 -0.1963 -0.0803 -0.2167 -0.5082 -0.1634 0.4617 17 FE1 3d0 -0.0019 0.0026 -0.0006 0.0041 0.0019 0.0012 0.0011 -0.0010 0.0037 0.0092 18 FE1 3d0 0.0203 -0.0495 0.0090 -0.0481 0.0091 0.0032 -0.0073 0.0109 -0.0369 -0.0479 19 FE1 3d0 -0.3851 1.0627 -0.0160 -0.0892 -0.1937 -0.0427 0.0252 -0.2382 -0.0301 -0.3552 20 FE1 3d1+ 0.0015 0.0027 -0.0021 -0.0001 -0.0001 0.0011 -0.0046 0.0029 0.0001 -0.0002 21 FE1 3d1+ -0.0181 -0.0317 0.0225 0.0011 -0.0012 -0.0043 0.0135 -0.0206 -0.0008 0.0021 22 FE1 3d1+ 0.4078 0.1075 -0.0038 -0.0023 0.0692 -0.1466 0.1257 -0.6081 0.0072 -0.0123 23 FE1 3d2+ 0.0041 -0.0007 -0.0002 0.0000 -0.0001 0.0005 -0.0007 -0.0036 0.0000 -0.0002 24 FE1 3d2+ -0.0369 0.0123 -0.0087 -0.0017 0.0008 -0.0028 0.0101 0.0134 0.0006 0.0004 25 FE1 3d2+ 0.5184 0.0982 0.1942 0.0627 -0.0295 0.1072 -0.4398 0.7107 -0.0126 0.0040 26 FE1 4f0 0.0001 0.0003 -0.0009 0.0065 -0.0002 -0.0009 -0.0005 0.0006 0.0053 0.0008 27 FE1 4f1+ -0.0001 -0.0016 -0.0035 -0.0005 -0.0001 0.0001 0.0033 -0.0006 -0.0001 0.0002 28 FE1 4f2+ -0.0003 0.0033 0.0020 0.0005 0.0009 -0.0020 -0.0022 0.0046 0.0000 0.0000 29 FE1 4f3+ 0.0001 -0.0022 0.0002 -0.0020 -0.0024 -0.0013 -0.0009 0.0000 0.0017 -0.0034 30 FE2 1s 0.0104 -0.0520 -0.0034 0.0174 -0.0037 -0.0028 -0.0058 0.0203 1.6361 0.5380 31 FE2 1s -0.0160 0.0226 -0.0095 0.0443 -0.0241 -0.0132 -0.0034 0.0187 1.6942 0.5753 32 FE2 1s 0.0465 -0.1070 0.0148 -0.0720 0.0384 0.0201 -0.0007 -0.0092 -1.0814 -0.3926 33 FE2 1s -0.2659 1.1744 -0.0360 0.2183 -0.0471 -0.0311 0.0592 0.0710 1.0237 0.4126 34 FE2 1s -0.1010 0.4239 -0.3310 1.6691 -0.2635 0.0735 -0.3888 -1.3515 -0.7672 0.2001 35 FE2 1s 0.0281 -0.1331 -0.0359 0.1091 0.0464 0.0395 0.0098 -0.2208 0.0778 0.2874 36 FE2 2px -0.1162 -0.0221 1.1440 0.1407 0.0794 -0.4066 0.1188 -0.1657 0.0024 0.0003 37 FE2 2px -0.0391 -0.0078 0.7855 0.0955 0.0569 -0.2845 0.0839 -0.1297 0.0019 0.0002 38 FE2 2px -0.0618 -0.0110 -0.4663 -0.0548 -0.0386 0.1798 -0.0490 0.1079 -0.0017 0.0000 39 FE2 2px 0.5297 0.1148 0.2091 0.0064 0.1315 -0.3638 0.6570 -0.4490 0.0095 -0.0054 40 FE2 2px 0.1323 0.0260 0.1255 -0.0738 -0.1956 0.3774 -2.2527 -2.7390 0.0297 -0.0396 41 FE2 2pz 0.0165 -0.0071 -0.1955 0.9824 -0.6497 -0.3394 -0.0240 -0.0154 0.0019 0.0001 42 FE2 2pz 0.0059 0.0017 -0.1368 0.6831 -0.4562 -0.2378 -0.0175 -0.0119 0.0140 0.0034 43 FE2 2pz 0.0077 -0.0154 0.0862 -0.4276 0.2867 0.1486 0.0119 0.0108 -0.0436 -0.0163 44 FE2 2pz -0.0455 0.2333 -0.1337 0.7896 -0.2023 -0.1148 0.0136 -0.0213 0.3441 0.3543 45 FE2 2pz -0.2000 0.7329 -0.0885 0.3637 0.0968 0.1326 -0.0990 -0.6184 0.0169 0.3767 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0012 0.0004 0.0000 0.0009 -0.0054 -0.0083 47 FE2 3d0 0.0009 -0.0457 -0.0026 0.0420 0.0172 0.0112 -0.0055 -0.0069 0.0172 0.0568 48 FE2 3d0 0.0754 0.7235 -0.0518 0.1077 -0.1014 -0.1347 0.1652 0.1275 0.2759 0.2449 49 FE2 3d1+ -0.0059 -0.0011 0.0013 0.0002 -0.0012 0.0026 0.0022 -0.0011 0.0000 -0.0001 50 FE2 3d1+ 0.0414 0.0064 -0.0173 -0.0033 0.0092 -0.0180 -0.0078 -0.0103 0.0001 0.0001 51 FE2 3d1+ 0.4739 0.1956 0.1212 0.0085 0.0399 -0.0837 -0.3825 -0.5590 0.0051 -0.0109 52 FE2 3d2+ -0.0038 -0.0008 0.0007 0.0000 0.0000 -0.0006 0.0011 0.0018 0.0000 0.0001 53 FE2 3d2+ 0.0238 0.0088 -0.0106 -0.0007 0.0027 -0.0007 -0.0050 -0.0090 -0.0003 -0.0004 54 FE2 3d2+ 0.2584 -0.0897 0.1681 -0.0192 -0.0494 0.0405 -0.5229 -0.6732 0.0101 -0.0050 55 FE2 4f0 0.0014 -0.0010 0.0008 0.0054 0.0020 0.0002 0.0009 -0.0004 -0.0026 0.0046 56 FE2 4f1+ -0.0023 -0.0004 -0.0028 0.0013 -0.0001 -0.0024 0.0025 0.0000 0.0001 0.0000 57 FE2 4f2+ 0.0033 0.0002 0.0006 -0.0011 0.0018 -0.0018 0.0016 0.0032 0.0002 0.0000 58 FE2 4f3+ 0.0010 -0.0024 0.0002 0.0019 -0.0015 -0.0010 -0.0003 0.0003 0.0040 0.0005 59 H1 1s 0.0460 0.2665 0.0067 0.0026 -0.0233 -0.0128 0.0582 0.0040 0.0032 -0.0024 60 H1 1s -0.2299 -1.6646 0.2838 0.0216 0.0857 0.2278 -1.0333 0.0627 -0.1404 0.0773 61 H23 1s -0.2028 0.3675 -0.0190 0.0021 -0.0410 -0.0163 -0.0321 -0.0266 0.0054 -0.0020 62 H23 1s 1.2193 -2.4725 -0.1909 -0.0701 0.3816 -0.0163 0.8339 0.0822 -0.2682 0.1254 63 O1 1s -0.1621 0.0874 -0.0713 -0.0103 0.0190 -0.0290 0.1711 -0.0176 -0.0435 0.0240 64 O1 1s -0.4555 0.4310 -0.2855 -0.0456 0.1054 -0.1091 0.6222 -0.0479 -0.1207 0.0650 65 O1 2px -0.0064 -0.0204 0.0273 0.0049 -0.0110 0.0082 -0.0016 0.0021 -0.0136 0.0070 66 O1 2px 0.0589 0.2973 -0.1082 -0.0067 -0.0332 -0.0696 0.1068 -0.0120 0.1379 -0.0711 67 O1 2px 0.0492 1.6341 -0.6506 -0.0503 -0.0583 -0.4606 2.9666 -0.2464 0.1879 -0.1081 68 O1 2pz -0.0193 -0.0025 -0.0022 0.0049 0.0003 0.0028 0.0041 0.0021 -0.0042 -0.0088 69 O1 2pz 0.1414 0.0257 0.0393 0.0301 0.0324 -0.0775 -0.0166 -0.0272 0.0475 0.0990 70 O1 2pz -0.5982 -0.0029 -0.0949 0.0908 -0.0553 0.0792 -0.1895 -1.7789 -0.1336 -0.2870 71 O1 3d0 -0.0116 0.0083 -0.0012 0.0014 -0.0091 -0.0046 -0.0032 0.0013 0.0020 -0.0011 72 O1 3d1+ -0.0034 0.0012 0.0033 -0.0050 0.0005 -0.0011 0.0010 0.0265 -0.0103 -0.0196 73 O1 3d2+ 0.0042 -0.0229 0.0043 -0.0002 0.0013 0.0025 0.0059 -0.0017 -0.0087 0.0044 74 O23 1s 0.1255 0.2152 0.0660 0.0011 -0.0110 0.0255 -0.1234 -0.0144 -0.0886 0.0467 75 O23 1s 0.2349 0.8558 0.2797 0.0026 -0.0035 0.1444 -0.4819 -0.0556 -0.2478 0.1315 76 O23 2px 0.0046 0.0148 0.0101 0.0007 -0.0008 0.0051 0.0318 -0.0059 0.0136 -0.0076 77 O23 2px 0.0379 -0.2194 -0.0170 -0.0129 0.0730 0.0225 -0.2063 0.0399 -0.1373 0.0730 78 O23 2px 1.1862 -1.5171 -0.4971 -0.0933 0.3469 -0.2357 2.8808 -0.2505 -0.1688 0.0562 79 O23 2py -0.0286 0.0250 0.0265 0.0029 -0.0002 0.0143 -0.0180 0.0049 0.0235 -0.0116 80 O23 2py 0.2719 -0.3874 -0.0810 -0.0316 0.1254 -0.0006 0.2056 -0.0201 -0.2373 0.1170 81 O23 2py 0.5377 -2.3747 -0.3289 -0.0991 0.4643 -0.0324 1.5268 0.0169 -0.3008 0.1448 82 O23 2pz 0.0300 0.0079 0.0014 0.0102 0.0040 -0.0013 -0.0030 0.0011 -0.0081 -0.0170 83 O23 2pz -0.2202 -0.0660 -0.0528 0.0486 -0.0377 0.0758 0.0039 -0.0114 0.0934 0.1916 84 O23 2pz 0.3860 0.5933 0.0362 0.3996 0.0223 0.1059 0.0466 1.2248 -0.3331 -0.4956 85 O23 3d2- 0.0044 -0.0395 -0.0126 -0.0018 0.0087 -0.0032 0.0088 0.0021 -0.0149 0.0075 86 O23 3d1- -0.0102 0.0014 -0.0040 0.0104 -0.0026 0.0068 0.0046 0.0140 0.0176 0.0346 87 O23 3d0 0.0073 0.0111 -0.0025 0.0029 -0.0179 -0.0092 0.0058 -0.0024 0.0043 -0.0022 88 O23 3d1+ 0.0104 0.0046 0.0083 0.0090 0.0076 -0.0129 -0.0031 0.0197 0.0097 0.0197 89 O23 3d2+ -0.0152 0.0158 -0.0158 -0.0009 0.0015 -0.0085 0.0313 -0.0022 0.0086 -0.0048 90 N12 1s -0.0333 0.0336 0.0117 -0.0208 -0.0234 -0.0155 -0.0589 0.1385 -0.0048 -0.0019 91 N12 2px 0.1702 -0.0030 0.0505 0.0056 -0.0177 0.0473 -0.0930 0.0917 -0.0002 -0.0010 92 N12 2px -0.5602 0.0494 -0.2411 0.0127 0.0729 -0.1378 0.5805 -0.5372 0.0184 -0.0690 93 N12 2py -0.0323 -0.0875 -0.0110 -0.0038 0.0135 0.0006 0.0151 0.0281 0.0025 0.0004 94 N12 2py 0.1339 0.4274 0.0269 0.1076 -0.0270 0.0842 0.0049 -0.1949 0.0181 -0.1271 95 N12 2pz -0.0844 0.1048 0.0060 0.0251 0.0049 -0.0114 -0.0286 0.0079 0.0039 0.0107 96 N12 2pz 0.1960 -0.4022 -0.0590 -0.0368 0.0571 0.1272 0.2578 -0.1431 0.0057 -0.1230 97 N3 1s 0.0370 -0.0128 -0.0117 -0.0232 -0.0252 -0.0068 0.0442 -0.1530 -0.0019 0.0008 98 N3 2px 0.0018 0.1174 0.0137 -0.0029 -0.0280 0.0276 -0.0162 0.0285 -0.0002 -0.0037 99 N3 2px 0.0907 -0.4180 -0.0685 -0.0670 0.0209 -0.0543 0.2410 -0.2469 -0.0146 0.0800 100 N3 2pz 0.0181 0.0191 -0.0107 -0.0032 -0.0116 0.0045 0.0294 -0.0668 0.0011 0.0039 101 N3 2pz 0.0624 -0.0200 0.0882 0.0375 0.0981 -0.0241 -0.2408 0.3905 0.0000 -0.0514 102 N45 1s 0.0414 0.0682 -0.0101 0.0262 -0.0155 0.0025 -0.0801 -0.1186 0.0190 -0.0022 103 N45 2px 0.5420 0.0565 0.0689 0.0016 0.0010 -0.0026 -0.0939 -0.0868 0.0034 -0.0019 104 N45 2px -1.2428 -0.0311 -0.2442 -0.0627 0.0434 -0.0476 0.6264 0.4387 0.0521 0.0378 105 N45 2py -0.0414 -0.0469 -0.0111 0.0045 0.0126 0.0010 0.0099 -0.0078 0.0030 -0.0044 106 N45 2py 0.1490 0.2261 0.0955 -0.1137 -0.0002 -0.0455 0.0951 0.1090 0.1025 0.0712 107 N45 2pz 0.2653 -0.0234 0.0059 0.0344 0.0034 -0.0178 0.0290 0.0153 -0.0042 0.0089 108 N45 2pz -0.5678 0.1408 -0.0601 -0.0284 -0.1029 0.0545 -0.2145 -0.1367 -0.0373 -0.0784 109 N6 1s -0.0674 0.0365 0.0050 0.0189 -0.0022 -0.0127 0.0957 0.1323 0.0080 0.0018 110 N6 2px 0.2600 0.0891 0.0219 -0.0001 -0.0011 -0.0141 -0.0312 -0.0408 -0.0020 0.0007 111 N6 2px -0.5544 -0.2957 -0.0525 0.0652 0.0126 -0.0215 0.3246 0.2365 -0.0591 -0.0316 112 N6 2pz -0.3256 -0.1220 -0.0109 0.0148 -0.0150 0.0250 -0.0589 -0.0432 -0.0014 0.0048 113 N6 2pz 0.8060 0.3527 0.0408 0.0081 0.0360 -0.1588 0.3779 0.2917 -0.0230 -0.0382 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1713 -0.0370 0.0685 2 FE1 1s 0.1820 -0.0458 0.0891 3 FE1 1s -0.1140 0.0435 -0.0832 4 FE1 1s 0.5074 -0.1530 0.4115 5 FE1 1s -9.0922 -1.5475 -6.7048 6 FE1 1s -1.0333 0.2130 -5.0332 7 FE1 2px 0.0169 -0.0019 0.0018 8 FE1 2px 0.0142 -0.0014 0.0015 9 FE1 2px -0.0130 0.0005 -0.0012 10 FE1 2px 0.0714 -0.0205 0.0189 11 FE1 2px 0.3070 0.1902 -0.0068 12 FE1 2pz 0.0576 0.0141 0.0019 13 FE1 2pz 0.0453 0.0120 0.0019 14 FE1 2pz -0.0380 -0.0124 -0.0038 15 FE1 2pz 0.0801 -0.0038 0.1187 16 FE1 2pz 4.2608 0.4086 3.7627 17 FE1 3d0 -0.0021 -0.0002 -0.0008 18 FE1 3d0 0.0100 0.0096 0.0022 19 FE1 3d0 0.1641 -0.1612 0.2184 20 FE1 3d1+ 0.0002 0.0003 0.0000 21 FE1 3d1+ -0.0025 -0.0009 0.0011 22 FE1 3d1+ -0.0784 -0.0438 -0.0095 23 FE1 3d2+ -0.0012 -0.0001 -0.0006 24 FE1 3d2+ 0.0085 0.0002 0.0030 25 FE1 3d2+ -0.0054 0.0282 -0.0309 26 FE1 4f0 0.0014 0.0010 -0.0002 27 FE1 4f1+ -0.0005 -0.0003 0.0002 28 FE1 4f2+ 0.0004 0.0002 -0.0001 29 FE1 4f3+ 0.0029 0.0010 0.0007 30 FE2 1s -0.0564 -0.0418 -0.0279 31 FE2 1s -0.0656 -0.0541 -0.0407 32 FE2 1s 0.0462 0.0541 0.0437 33 FE2 1s -0.4777 -0.1960 -0.3385 34 FE2 1s 8.9039 -0.3985 7.0269 35 FE2 1s 1.1943 1.7124 4.7062 36 FE2 2px -0.0031 -0.0054 0.0032 37 FE2 2px -0.0029 -0.0048 0.0025 38 FE2 2px 0.0036 0.0050 -0.0015 39 FE2 2px -0.0041 -0.0567 0.0063 40 FE2 2px -0.3457 0.0104 -0.0118 41 FE2 2pz 0.0323 -0.0105 0.0061 42 FE2 2pz 0.0265 -0.0079 0.0057 43 FE2 2pz -0.0262 0.0057 -0.0088 44 FE2 2pz 0.0963 0.0761 0.1175 45 FE2 2pz 4.2976 0.2521 3.7951 46 FE2 3d0 0.0015 0.0000 0.0019 47 FE2 3d0 -0.0101 0.0098 -0.0110 48 FE2 3d0 -0.0995 -0.2162 -0.1124 49 FE2 3d1+ -0.0003 -0.0007 -0.0004 50 FE2 3d1+ 0.0015 0.0034 0.0024 51 FE2 3d1+ -0.0738 -0.0235 -0.0091 52 FE2 3d2+ -0.0006 0.0001 -0.0003 53 FE2 3d2+ 0.0036 -0.0006 0.0021 54 FE2 3d2+ -0.0912 0.0169 -0.0091 55 FE2 4f0 0.0011 -0.0008 0.0001 56 FE2 4f1+ 0.0002 -0.0003 0.0000 57 FE2 4f2+ 0.0006 -0.0001 0.0001 58 FE2 4f3+ -0.0021 0.0013 -0.0005 59 H1 1s 0.0034 -0.0073 0.0006 60 H1 1s -0.0559 0.1640 -0.0406 61 H23 1s 0.0043 -0.0139 -0.0010 62 H23 1s 0.0065 0.2142 -0.0349 63 O1 1s 0.0120 0.0252 -0.0006 64 O1 1s 0.0401 0.0411 0.0027 65 O1 2px -0.0027 -0.0031 -0.0008 66 O1 2px 0.0226 -0.0027 0.0101 67 O1 2px 0.0900 -0.4877 0.1019 68 O1 2pz -0.0029 0.0008 0.0031 69 O1 2pz 0.0285 -0.0053 -0.0183 70 O1 2pz 0.3090 0.0478 0.5777 71 O1 3d0 0.0002 0.0014 -0.0004 72 O1 3d1+ 0.0041 -0.0008 -0.0023 73 O1 3d2+ -0.0006 0.0014 -0.0008 74 O23 1s -0.0031 0.0690 -0.0145 75 O23 1s -0.0041 0.1491 -0.0357 76 O23 2px -0.0013 0.0020 -0.0009 77 O23 2px 0.0011 0.0081 0.0002 78 O23 2px -0.0315 0.2066 -0.0827 79 O23 2py 0.0012 0.0061 0.0002 80 O23 2py -0.0058 -0.0116 -0.0068 81 O23 2py 0.0874 0.5260 -0.0756 82 O23 2pz -0.0044 0.0016 0.0064 83 O23 2pz 0.0507 -0.0089 -0.0389 84 O23 2pz 1.0856 0.2061 1.1485 85 O23 3d2- -0.0030 0.0035 -0.0015 86 O23 3d1- 0.0009 0.0035 0.0046 87 O23 3d0 0.0007 0.0017 -0.0001 88 O23 3d1+ -0.0014 0.0010 0.0013 89 O23 3d2+ -0.0029 -0.0029 -0.0005 90 N12 1s 0.1750 0.0737 -0.0083 91 N12 2px 0.0219 0.0227 -0.0177 92 N12 2px -0.0738 -0.1490 0.1190 93 N12 2py 0.0299 0.0329 -0.0271 94 N12 2py -0.1229 -0.2131 0.1688 95 N12 2pz 0.0963 0.0227 0.0074 96 N12 2pz -0.5697 -0.0914 -0.1414 97 N3 1s 0.0960 0.0301 0.0053 98 N3 2px -0.0030 -0.0148 0.0104 99 N3 2px 0.0141 0.0866 -0.0885 100 N3 2pz 0.0595 0.0123 0.0054 101 N3 2pz -0.2905 -0.0344 -0.0833 102 N45 1s -0.1501 0.0857 -0.0148 103 N45 2px -0.0165 0.0262 0.0072 104 N45 2px 0.0888 -0.1809 -0.0463 105 N45 2py -0.0223 0.0394 0.0128 106 N45 2py 0.0959 -0.2624 -0.0808 107 N45 2pz 0.0724 -0.0280 0.0085 108 N45 2pz -0.4934 0.1128 -0.1422 109 N6 1s -0.0510 0.0413 -0.0078 110 N6 2px 0.0059 -0.0242 -0.0089 111 N6 2px -0.0059 0.1495 0.0520 112 N6 2pz 0.0296 -0.0069 0.0080 113 N6 2pz -0.2029 0.0274 -0.0815 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9842 1.9738 1.9715 1.9707 1.9639 1.0973 1 FE1 2py 0.0666 0.0354 -0.0001 0.0807 0.0017 -0.0077 0.0073 0.0123 -0.0043 -0.0004 2 FE1 2py 0.4377 0.2333 -0.0002 0.5366 0.0114 -0.0526 0.0499 0.0844 -0.0299 -0.0032 3 FE1 2py 0.2263 0.1185 0.0167 0.3048 0.0016 -0.0196 0.0234 0.0399 -0.0114 -0.0025 4 FE1 2py 0.0297 -0.0094 0.0032 -0.0092 0.0290 0.0088 -0.0327 -0.0548 0.0707 -0.0008 5 FE1 2py 0.1320 0.0987 -0.1019 -0.1792 -0.0524 -0.0061 0.0046 0.0030 -0.0239 0.0021 6 FE1 3d2- 0.0105 0.0099 -0.0227 -0.0179 0.0014 0.0177 0.0227 0.0409 -0.0195 -0.0034 7 FE1 3d2- 0.0192 0.0144 -0.0243 -0.0268 -0.0017 0.0176 0.0135 0.0246 -0.0159 0.0008 8 FE1 3d2- 0.0365 -0.0001 -0.0464 -0.0405 0.0724 -0.0494 0.0036 0.0061 0.0179 0.0058 9 FE1 3d1- 0.0118 0.0178 -0.0306 -0.0260 -0.0009 -0.0306 0.0251 0.0438 -0.0078 -0.1656 10 FE1 3d1- 0.0259 0.0252 -0.0357 -0.0400 -0.0030 -0.0226 0.0138 0.0229 -0.0129 -0.0554 11 FE1 3d1- 0.1150 0.0869 -0.0866 -0.1605 -0.0600 0.0025 0.0237 0.0382 -0.0634 0.0143 12 FE1 4f3- 0.0003 0.0002 -0.0002 -0.0003 0.0000 0.0000 0.0014 -0.0007 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0011 -0.0009 -0.0017 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0019 0.0004 -0.0034 0.0001 0.0008 -0.0006 -0.0012 -0.0009 0.0000 15 FE2 2py 0.0251 -0.0789 -0.0492 0.0153 -0.0562 -0.0064 -0.0007 -0.0005 0.0151 -0.0003 16 FE2 2py 0.1654 -0.5219 -0.3273 0.1020 -0.3787 -0.0444 -0.0048 -0.0032 0.1051 -0.0022 17 FE2 2py 0.0835 -0.2676 -0.1559 0.0533 -0.2035 -0.0136 0.0000 -0.0001 0.0337 0.0012 18 FE2 2py 0.0466 -0.0184 -0.0201 -0.0425 0.0572 0.0269 0.0133 0.0387 -0.1337 0.0107 19 FE2 2py 0.0085 -0.1019 -0.0414 0.0392 0.2559 -0.0406 -0.0163 -0.0210 0.0415 0.0002 20 FE2 3d2- 0.0019 -0.0070 -0.0135 0.0064 0.0364 0.0471 -0.0073 0.0021 0.1038 -0.7256 21 FE2 3d2- -0.0003 -0.0120 -0.0116 0.0087 0.0428 0.0302 -0.0052 -0.0008 0.0638 -0.1741 22 FE2 3d2- 0.0636 0.0088 -0.0592 -0.0690 0.0553 0.0079 -0.0021 0.0121 0.0332 0.0139 23 FE2 3d1- 0.0028 0.0103 0.0272 -0.0060 -0.0608 0.0516 -0.0029 -0.0117 -0.1187 -0.5123 24 FE2 3d1- 0.0007 0.0193 0.0256 -0.0083 -0.0723 0.0336 0.0012 -0.0027 -0.0707 -0.1236 25 FE2 3d1- 0.0297 0.0859 0.0018 -0.0722 -0.1803 0.0561 0.0128 0.0384 -0.0974 0.0206 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0017 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0004 -0.0012 0.0005 -0.0025 0.0015 0.0003 0.0008 0.0022 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0009 -0.0002 0.0008 0.0007 -0.0007 -0.0015 -0.0005 0.0004 29 H23 1s -0.0450 0.0416 -0.1453 0.0470 0.0376 0.0656 -0.1244 -0.2405 -0.1682 0.0030 30 H23 1s -0.0834 -0.0003 0.0640 0.0945 -0.1088 0.0356 -0.0520 -0.0931 -0.0901 -0.0009 31 O1 2py 0.0274 -0.0189 0.0000 -0.0035 0.0166 0.4667 0.3576 -0.0638 0.0525 0.0591 32 O1 2py 0.0136 -0.0147 0.0065 0.0066 0.0023 0.3835 0.3013 -0.0535 0.0471 0.0516 33 O1 2py -0.0821 -0.0027 0.0850 0.0862 -0.1163 0.0978 0.0856 -0.0162 -0.0059 0.0004 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0016 0.0043 -0.0002 0.0012 0.0007 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0004 -0.0023 -0.0020 0.0004 -0.0004 0.0006 36 O23 1s 0.2759 -0.2212 0.4903 -0.1555 -0.0049 -0.0247 -0.0351 -0.0731 -0.0700 -0.0079 37 O23 1s -0.3963 0.2651 -0.5142 0.2490 -0.0869 0.0945 0.0727 0.1571 0.0837 0.0215 38 O23 2px -0.0367 0.0204 0.0375 -0.0140 -0.0431 -0.4434 0.6388 -0.1326 0.1812 -0.0553 39 O23 2px -0.0439 0.0215 0.0271 -0.0004 -0.0504 -0.3612 0.5344 -0.1095 0.1440 -0.0464 40 O23 2px 0.0140 0.0083 -0.0024 -0.0243 -0.0018 -0.0894 0.1330 -0.0475 0.0313 0.0038 41 O23 2py -0.0106 0.0056 0.0611 -0.0309 -0.0502 0.1010 -0.0652 0.6665 0.3232 0.0274 42 O23 2py -0.0496 0.0160 0.0605 0.0118 -0.0943 0.0892 -0.0558 0.5614 0.2626 0.0276 43 O23 2py -0.1363 -0.0030 0.1592 0.1327 -0.2128 0.0421 -0.0290 0.1293 0.0255 0.0057 44 O23 2pz -0.0386 -0.0782 -0.0642 0.0125 0.0932 -0.0646 0.2406 0.3800 -0.6441 -0.0300 45 O23 2pz -0.0510 -0.0960 -0.0400 0.0434 0.1182 -0.0640 0.1959 0.3058 -0.5102 -0.0262 46 O23 2pz 0.1062 0.1335 -0.0713 -0.1777 -0.2037 0.0518 0.0643 0.1054 -0.1495 0.0083 47 O23 3d2- -0.0096 0.0072 -0.0167 0.0058 0.0009 0.0062 -0.0101 -0.0097 -0.0080 0.0007 48 O23 3d1- -0.0016 -0.0051 0.0009 0.0018 0.0043 -0.0007 -0.0003 -0.0049 -0.0008 -0.0008 49 O23 3d0 0.0007 -0.0010 0.0083 -0.0021 -0.0036 -0.0011 0.0048 0.0105 0.0132 -0.0006 50 O23 3d1+ -0.0016 -0.0040 0.0002 0.0016 0.0030 0.0022 -0.0035 0.0007 -0.0012 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0099 -0.0035 -0.0009 -0.0024 -0.0007 0.0121 0.0057 0.0004 52 N12 1s 0.0736 0.0442 -0.0590 -0.0927 -0.0038 -0.0102 0.0038 0.0052 -0.0069 0.0012 53 N12 2px -0.1836 -0.1088 0.1476 0.2356 0.0073 0.0253 -0.0062 -0.0116 0.0143 -0.0044 54 N12 2px -0.1823 -0.1062 0.1521 0.2344 -0.0060 0.0333 -0.0131 -0.0125 0.0107 -0.0105 55 N12 2py -0.3128 -0.1854 0.2529 0.4020 0.0119 0.0423 -0.0171 -0.0215 0.0286 -0.0089 56 N12 2py -0.3964 -0.2337 0.3136 0.5070 0.0181 0.0478 -0.0147 -0.0215 0.0337 -0.0218 57 N12 2pz -0.2616 -0.1546 0.2104 0.3354 0.0100 0.0304 -0.0121 -0.0168 0.0203 -0.0088 58 N12 2pz -0.3073 -0.1876 0.2452 0.3983 0.0296 0.0360 -0.0206 -0.0292 0.0494 -0.0174 59 N3 2py 0.0024 0.0014 -0.0012 -0.0028 -0.0004 -0.0006 0.0000 -0.0023 0.0020 -0.0007 60 N3 2py -0.0403 -0.0258 0.0244 0.0507 0.0159 -0.0041 -0.0003 0.0040 0.0065 -0.0020 61 N45 1s 0.0149 -0.0449 -0.0290 0.0058 0.1228 -0.0151 -0.0031 -0.0031 0.0293 -0.0028 62 N45 2px -0.0381 0.1097 0.0713 -0.0120 -0.3092 0.0374 0.0088 0.0039 -0.0662 0.0026 63 N45 2px -0.0522 0.1014 0.0820 0.0058 -0.3030 0.0244 0.0101 0.0032 -0.0719 0.0051 64 N45 2py -0.0652 0.1868 0.1215 -0.0207 -0.5284 0.0610 0.0116 0.0130 -0.1220 0.0117 65 N45 2py -0.0864 0.2463 0.1529 -0.0272 -0.6794 0.0744 0.0143 0.0173 -0.1386 0.0136 66 N45 2pz 0.0541 -0.1540 -0.0999 0.0166 0.4334 -0.0441 -0.0090 -0.0064 0.0951 -0.0119 67 N45 2pz 0.0396 -0.1747 -0.0958 0.0417 0.4761 -0.0840 -0.0170 -0.0334 0.1265 -0.0116 68 N6 2py 0.0005 -0.0018 -0.0011 0.0000 0.0044 -0.0020 0.0024 0.0007 -0.0032 0.0036 69 N6 2py 0.0030 0.0312 0.0035 -0.0176 -0.0675 0.0152 0.0011 0.0039 -0.0038 0.0020 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0033 0.9987 0.9082 0.0210 0.0190 0.0179 0.0134 0.0091 0.0068 0.0062 1 FE1 2py 0.0003 0.0014 -0.0001 0.0082 0.0077 0.0177 -0.0006 -0.0337 0.0131 0.0332 2 FE1 2py 0.0020 0.0104 -0.0004 0.0664 0.0640 0.1456 -0.0048 -0.2984 0.1203 0.3100 3 FE1 2py -0.0027 -0.0057 -0.0020 -0.0211 -0.0052 -0.0355 0.0025 0.1758 -0.0963 -0.2446 4 FE1 2py -0.0045 -0.0301 0.0408 -0.0249 -0.1821 -0.3709 0.0119 0.3326 -0.0818 -0.5999 5 FE1 2py 0.0213 0.0534 -0.0062 0.0098 0.0256 0.0169 0.0031 0.0463 0.1130 0.0391 6 FE1 3d2- -0.8566 -0.1887 0.1031 0.0812 -0.0180 -0.0297 -0.0053 0.1668 -0.1677 0.3291 7 FE1 3d2- -0.2602 -0.0481 0.0263 -0.0632 -0.0062 0.0077 0.0049 -0.2213 0.2154 -0.6077 8 FE1 3d2- 0.0169 0.0419 0.0399 0.0864 0.0187 0.0390 -0.0067 -0.0504 0.1377 0.0026 9 FE1 3d1- 0.1579 -0.8517 -0.0679 -0.0622 0.0377 -0.0259 0.0045 0.1096 0.3774 0.1671 10 FE1 3d1- 0.0574 -0.2647 -0.0236 0.0267 -0.0586 0.0071 -0.0046 -0.1579 -0.6805 -0.3758 11 FE1 3d1- 0.0351 0.0976 -0.0506 -0.0383 0.1161 0.2067 -0.0040 -0.0607 -0.0439 0.2744 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0098 0.0000 -0.0002 0.0002 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 -0.0005 0.0011 -0.0002 0.0053 0.0035 0.0027 14 FE1 4f1- 0.0000 0.0001 -0.0002 -0.0023 0.0022 0.0059 0.0002 0.0022 0.0144 0.0100 15 FE2 2py -0.0003 0.0001 0.0024 0.0169 -0.0056 -0.0202 0.0001 -0.0325 0.0220 -0.0201 16 FE2 2py -0.0021 0.0009 0.0173 0.1364 -0.0454 -0.1658 0.0006 -0.2845 0.1998 -0.1858 17 FE2 2py -0.0030 -0.0005 -0.0078 -0.0388 0.0185 0.0429 0.0024 0.1803 -0.1566 0.1464 18 FE2 2py 0.0209 0.0315 -0.0475 -0.3087 0.1010 0.5083 -0.0356 0.4022 -0.3022 0.4699 19 FE2 2py 0.0028 -0.0109 0.0658 0.0643 -0.0286 -0.0036 -0.0090 0.1201 0.0487 0.0091 20 FE2 3d2- -0.0934 0.1617 -0.5060 0.0804 0.0166 0.1001 -0.0007 0.1487 0.0068 -0.2950 21 FE2 3d2- -0.0228 0.0322 -0.1071 -0.0779 -0.0169 -0.0940 0.0008 -0.2333 -0.0506 0.5564 22 FE2 3d2- 0.0187 0.0295 0.0380 -0.0469 0.0050 -0.1134 -0.0185 -0.1116 0.0879 0.0718 23 FE2 3d1- 0.0821 0.0539 0.7401 0.0693 -0.0191 0.0146 -0.0048 -0.1121 -0.2887 0.0229 24 FE2 3d1- 0.0218 0.0124 0.1625 -0.0486 0.0235 -0.0223 0.0068 0.1947 0.5696 -0.0777 25 FE2 3d1- 0.0089 0.0402 -0.1220 -0.2199 0.0647 0.2109 -0.0303 0.0253 -0.0722 0.2602 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0006 0.0001 0.0009 0.0105 -0.0009 0.0003 0.0003 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0041 -0.0006 -0.0026 -0.0004 -0.0112 0.0044 -0.0003 28 FE2 4f1- -0.0003 -0.0001 -0.0005 -0.0015 -0.0016 -0.0054 -0.0008 0.0089 0.0126 0.0043 29 H23 1s -0.0097 -0.0363 -0.0459 -0.0548 -0.5404 0.2020 -0.0085 -0.1703 -0.1026 -0.0142 30 H23 1s -0.0293 -0.0632 -0.0809 -0.1172 -0.6573 0.2490 -0.0189 -0.1410 -0.0566 -0.0171 31 O1 2py 0.0476 -0.0313 -0.0057 0.6315 -0.0983 0.1657 -0.5664 0.1965 0.0512 0.0254 32 O1 2py 0.0440 -0.0324 -0.0070 -0.3752 0.0767 -0.1220 0.5395 -0.2460 -0.1395 -0.0392 33 O1 2py -0.0111 -0.0405 -0.0441 -0.1750 0.0422 -0.0451 0.3396 -0.1961 -0.1559 -0.0425 34 O1 3d2- 0.0015 -0.0008 0.0000 0.0136 0.0074 -0.0022 0.0409 -0.0577 -0.1115 -0.0242 35 O1 3d1- -0.0014 0.0004 0.0002 0.0083 -0.0042 -0.0085 -0.0036 0.0043 0.0474 -0.1797 36 O23 1s -0.0378 -0.0658 -0.0791 0.1790 -0.3576 0.1282 -0.0071 -1.1071 -0.0110 0.0472 37 O23 1s 0.0658 0.1048 0.1013 -0.1289 0.2617 -0.0088 -0.0085 -0.2445 0.1327 0.0721 38 O23 2px -0.0236 0.0663 0.0634 -0.7812 -0.4298 0.0157 -0.8995 0.0126 0.0999 -0.0086 39 O23 2px -0.0185 0.0753 0.0609 0.3949 0.0338 0.1074 0.8418 0.0919 0.1012 0.0604 40 O23 2px 0.0061 0.0378 0.0279 0.2272 -0.0393 0.0493 0.5318 -0.0052 0.0862 0.0247 41 O23 2py 0.0539 0.0515 0.0989 0.0154 -0.9661 0.4057 0.5190 0.4282 0.2447 0.0696 42 O23 2py 0.0567 0.0642 0.0924 -0.1309 0.2251 -0.1016 -0.4972 -0.3455 -0.0616 -0.0192 43 O23 2py -0.0098 -0.0149 -0.0441 -0.0761 0.0526 -0.0356 -0.3305 -0.4419 -0.1722 -0.0256 44 O23 2pz 0.0486 0.1012 -0.1644 0.1892 -0.4319 -1.0988 0.0010 0.1037 -0.0785 0.2347 45 O23 2pz 0.0489 0.0976 -0.1368 -0.0508 0.2505 0.6059 0.0072 -0.1330 0.0856 -0.1020 46 O23 2pz 0.0316 0.0938 -0.1014 -0.1842 0.2240 0.3004 0.0089 -0.1915 0.0875 -0.1447 47 O23 3d2- -0.0002 -0.0036 -0.0041 -0.0003 -0.0558 0.0201 -0.0445 -0.1281 -0.1886 -0.0449 48 O23 3d1- -0.0018 -0.0046 0.0044 0.0033 -0.0105 -0.0178 0.0045 0.0349 0.0020 -0.0992 49 O23 3d0 -0.0015 0.0021 0.0035 -0.0073 0.0381 -0.0372 0.0001 -0.0981 0.2261 0.0531 50 O23 3d1+ 0.0006 -0.0030 0.0021 -0.0099 0.0000 0.0014 -0.0096 0.0180 -0.0571 0.1559 51 O23 3d2+ 0.0017 0.0012 0.0024 0.0126 0.0440 -0.0166 -0.0698 0.0009 -0.0206 -0.0058 52 N12 1s 0.0066 0.0193 -0.0014 0.0161 0.0041 0.0233 -0.0009 -0.0353 0.0236 0.0414 53 N12 2px -0.0275 -0.0545 0.0033 -0.0368 -0.0104 -0.0464 0.0103 0.0475 -0.0449 -0.1355 54 N12 2px -0.0312 -0.0906 -0.0092 -0.0437 -0.0373 -0.0444 -0.0119 0.0053 -0.1542 -0.1391 55 N12 2py -0.0365 -0.0999 0.0052 -0.0586 -0.0280 -0.0983 -0.0013 0.1069 -0.1274 -0.2184 56 N12 2py -0.0712 -0.1869 0.0077 -0.0402 -0.0593 -0.0814 0.0085 -0.1040 -0.1897 -0.3180 57 N12 2pz -0.0262 -0.0837 0.0028 -0.0363 -0.0189 -0.0643 0.0024 0.0843 -0.1137 -0.1617 58 N12 2pz -0.0599 -0.1529 0.0194 -0.0282 -0.0842 -0.1366 0.0024 -0.0355 -0.1260 -0.3292 59 N3 2py 0.0054 -0.0027 -0.0003 0.0029 -0.0048 -0.0084 0.0045 0.0123 -0.0230 0.0081 60 N3 2py -0.0087 -0.0145 0.0112 0.0130 0.0054 0.0003 -0.0085 -0.0569 0.0374 -0.0353 61 N45 1s 0.0017 -0.0015 0.0294 0.0294 -0.0125 -0.0244 0.0002 -0.0315 0.0541 -0.0357 62 N45 2px -0.0069 0.0035 -0.0820 -0.0628 0.0200 0.0412 0.0106 0.0405 -0.1191 0.1071 63 N45 2px -0.0126 -0.0040 -0.0998 -0.0137 0.0071 0.0766 0.0100 0.0095 -0.1148 0.0268 64 N45 2py -0.0109 0.0069 -0.1431 -0.1081 0.0433 0.1032 -0.0071 0.0885 -0.2285 0.1592 65 N45 2py -0.0188 0.0130 -0.2207 -0.0831 0.0160 0.0759 -0.0108 -0.1178 -0.1617 0.1522 66 N45 2pz 0.0103 -0.0046 0.1147 0.0665 -0.0274 -0.0723 0.0005 -0.0747 0.1850 -0.1150 67 N45 2pz 0.0090 -0.0206 0.1794 0.1879 -0.0488 -0.1297 0.0182 0.0671 0.1544 -0.2135 68 N6 2py 0.0005 0.0003 -0.0002 0.0016 0.0040 0.0160 0.0060 0.0095 -0.0111 -0.0135 69 N6 2py 0.0015 0.0096 -0.0220 -0.0286 0.0015 -0.0302 -0.0033 -0.0679 0.0166 0.0539 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0054 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0215 -0.0153 -0.0504 0.0320 -0.0051 0.0140 0.0013 -0.0028 0.0008 -0.0286 2 FE1 2py 0.2015 -0.1476 -0.4842 0.3193 -0.0531 0.1398 0.0087 -0.0222 0.0093 -0.3120 3 FE1 2py -0.1665 0.1257 0.4509 -0.3556 0.0606 -0.1615 -0.0168 0.0367 -0.0105 0.3797 4 FE1 2py -0.2405 0.0967 0.6050 0.2190 0.5430 -0.2085 -0.1101 0.1680 0.0152 -0.4167 5 FE1 2py -0.1901 -0.0887 0.1862 0.0197 -0.2823 0.0671 0.0219 -0.0312 0.0001 -0.0009 6 FE1 3d2- -0.0131 -0.3415 0.0937 -0.0598 0.0262 0.0365 -0.0059 0.0021 0.0043 -0.1673 7 FE1 3d2- 0.1147 0.7006 -0.1849 0.1097 0.0457 -0.0585 0.0284 -0.0301 -0.0112 0.3950 8 FE1 3d2- 0.0142 0.0238 -0.1075 -0.0621 -0.0052 0.0273 0.0083 -0.0320 0.0076 -0.3034 9 FE1 3d1- -0.3371 -0.0067 -0.1529 0.0448 0.0201 -0.0374 -0.0149 0.0258 -0.0018 0.0913 10 FE1 3d1- 0.7161 0.1221 0.2549 -0.1238 0.1214 0.1252 0.0621 -0.1056 0.0014 -0.2013 11 FE1 3d1- -0.0231 -0.0646 -0.0740 -0.2001 -0.1208 0.0606 -0.0371 0.0748 -0.0067 0.3807 12 FE1 4f3- -0.0001 0.0001 0.0005 0.0002 -0.0009 0.0005 -0.0003 0.0015 -0.0555 -0.0002 13 FE1 4f2- -0.0027 0.0121 -0.0019 -0.0243 0.0161 0.0078 0.0159 -0.0253 -0.0022 0.0571 14 FE1 4f1- 0.0190 -0.0018 0.0143 -0.0562 0.0076 0.0319 0.0260 -0.0454 -0.0003 -0.0557 15 FE2 2py -0.0153 -0.0381 0.0347 0.0256 0.0116 -0.0127 0.0064 -0.0085 -0.0005 0.0152 16 FE2 2py -0.1408 -0.3596 0.3263 0.2522 0.1138 -0.1331 0.0617 -0.0811 -0.0051 0.1668 17 FE2 2py 0.1199 0.3206 -0.3181 -0.2873 -0.1241 0.1551 -0.0797 0.1084 0.0062 -0.1988 18 FE2 2py 0.2038 0.3942 -0.4048 0.2476 -0.1697 0.4614 -0.1458 0.2476 0.0037 0.3798 19 FE2 2py 0.1947 0.0477 -0.1849 0.0303 -0.0125 -0.3536 0.0680 -0.1058 -0.0006 -0.0794 20 FE2 3d2- -0.0312 -0.2505 -0.2353 -0.0436 0.0375 -0.0226 0.0139 -0.0088 -0.0019 0.1025 21 FE2 3d2- -0.0096 0.5556 0.5143 0.0729 -0.0537 0.1681 -0.0285 0.0104 0.0040 -0.2483 22 FE2 3d2- -0.0044 -0.0454 0.0852 -0.0616 0.0130 -0.0062 0.0519 -0.0559 -0.0061 0.2283 23 FE2 3d1- -0.3560 0.1409 -0.1398 -0.0394 0.0441 0.0365 0.0146 -0.0182 -0.0010 0.0491 24 FE2 3d1- 0.7698 -0.3586 0.2185 0.1289 -0.1556 -0.2730 -0.0481 0.0686 0.0036 -0.1187 25 FE2 3d1- -0.0218 0.0972 0.0167 0.2145 -0.0819 0.1777 0.0496 -0.0509 -0.0072 0.3255 26 FE2 4f3- 0.0004 0.0002 0.0059 0.0040 -0.0015 -0.0001 -0.0590 -0.0383 -0.0097 -0.0087 27 FE2 4f2- -0.0103 -0.0146 0.0114 0.0282 0.0029 -0.0354 0.0049 0.0089 0.0040 0.0332 28 FE2 4f1- -0.0017 0.0170 -0.0231 -0.0500 0.0142 0.0114 0.0313 -0.0237 0.0037 0.0043 29 H23 1s -0.0693 -0.1708 -0.0090 0.3826 -0.0619 -0.0690 -0.0242 0.0373 -0.0012 0.0328 30 H23 1s -0.0469 -0.0997 0.0165 0.2385 0.0299 0.0247 -0.0498 0.0768 -0.0003 0.0425 31 O1 2py 0.0207 0.1868 0.0721 0.0563 -0.0020 0.0252 0.0711 -0.0251 0.0600 0.0143 32 O1 2py -0.0321 -0.3369 -0.1329 -0.1614 0.0068 -0.0412 -0.1270 0.0410 -0.1078 -0.0295 33 O1 2py -0.0173 -0.1646 -0.0581 -0.0751 0.1051 0.1087 0.1038 0.0503 0.1252 0.0664 34 O1 3d2- -0.0229 -0.2036 -0.0962 -0.2296 0.0926 0.1151 0.4544 -0.0546 0.4195 0.1298 35 O1 3d1- -0.1280 0.0135 -0.0983 -0.0048 -0.0449 0.1220 0.3297 0.2588 -0.3573 -0.7055 36 O23 1s -0.0192 0.0308 0.0041 -0.5437 -0.4570 -0.4970 -0.2970 0.5122 0.0231 -0.0667 37 O23 1s -0.0289 -0.0764 0.0493 -0.2137 -0.4577 -0.5641 -0.3839 0.6640 0.0324 -0.1127 38 O23 2px -0.0108 -0.1938 -0.0659 -0.1828 0.0623 0.0352 0.0960 0.0062 0.1103 -0.0256 39 O23 2px -0.0095 0.1123 0.1036 0.5348 -0.1569 -0.1536 -0.2103 0.0490 -0.1943 0.0584 40 O23 2px -0.0191 0.0716 0.0367 0.0997 0.0034 0.0220 0.1417 0.1645 0.2280 -0.0092 41 O23 2py 0.0288 0.0616 0.0304 -0.1827 0.1044 0.1237 0.0534 -0.1882 -0.0728 -0.0080 42 O23 2py -0.0868 -0.5115 -0.0860 0.5699 -0.2583 -0.3615 -0.1564 0.4351 0.1307 0.0306 43 O23 2py -0.0758 -0.1991 -0.0585 0.0275 0.2143 0.2201 -0.1632 0.0259 -0.1360 0.1202 44 O23 2pz -0.0399 0.1207 -0.3991 0.0401 0.0253 -0.0340 -0.0020 0.0080 -0.0025 0.0887 45 O23 2pz -0.4096 -0.1782 0.7405 -0.0779 0.0285 0.0653 -0.0114 -0.0015 0.0081 -0.3301 46 O23 2pz -0.6161 -0.3116 1.0215 -0.0202 0.1080 -0.0437 0.0254 -0.0118 -0.0080 0.2647 47 O23 3d2- -0.0617 -0.1553 -0.0340 0.6278 0.0275 0.1243 -0.0238 -0.6632 -0.4517 0.0935 48 O23 3d1- 0.3011 0.0850 -0.4935 0.0343 -0.2596 0.2518 -0.4108 -0.1918 0.3720 -0.2067 49 O23 3d0 0.0657 0.1941 0.0549 -0.2703 0.0917 0.2592 0.5346 -0.8700 -0.0329 -0.1320 50 O23 3d1+ 0.3241 0.0351 -0.1714 0.0272 -0.0951 0.0138 0.6512 0.4191 -0.6503 0.6307 51 O23 3d2+ 0.0073 -0.1536 -0.0919 -0.6287 0.0864 0.0454 -0.5610 -0.2965 -0.7509 0.1038 52 N12 1s 0.0420 0.0091 -0.0448 0.0252 0.2417 -0.0220 -0.0142 0.0214 0.0007 -0.0129 53 N12 2px -0.0542 0.0369 0.0842 -0.0283 -0.3739 0.0299 0.0312 -0.0457 -0.0030 0.0421 54 N12 2px 0.1867 0.1559 0.0124 0.0417 0.6695 -0.0627 -0.0622 0.1460 -0.0773 0.0603 55 N12 2py -0.0666 0.0298 0.1724 -0.0568 -0.6563 0.0576 0.0537 -0.0819 -0.0026 0.0291 56 N12 2py 0.3628 0.2818 0.0167 0.0577 1.2092 -0.1009 -0.1062 0.1392 0.0515 -0.1017 57 N12 2pz -0.0419 0.0131 0.1548 -0.0592 -0.5344 0.0535 0.0435 -0.0664 -0.0021 0.0150 58 N12 2pz 0.2845 0.2482 0.0230 0.1015 1.0040 -0.0947 -0.0600 0.0815 0.0083 -0.2653 59 N3 2py 0.0125 -0.0157 0.0113 -0.0019 -0.0036 0.0025 0.0007 -0.0008 0.0001 -0.0202 60 N3 2py 0.0179 0.0072 -0.0030 -0.0035 0.0260 0.0029 0.0327 -0.0326 -0.0439 -0.1051 61 N45 1s -0.0066 -0.0413 0.0485 0.0180 0.0109 0.2374 -0.0364 0.0582 0.0010 0.0402 62 N45 2px -0.0050 0.1249 -0.0645 -0.0185 -0.0212 -0.3444 0.0588 -0.0990 -0.0016 -0.0721 63 N45 2px -0.1365 0.1146 0.0607 0.0158 0.0507 0.6649 -0.2349 0.1973 0.0180 0.0432 64 N45 2py -0.0472 0.2034 -0.1432 -0.0376 -0.0332 -0.6026 0.1074 -0.1742 -0.0031 -0.1053 65 N45 2py -0.2558 0.2066 0.1337 0.0215 0.0775 1.2863 -0.1826 0.3848 0.0011 0.2350 66 N45 2pz 0.0465 -0.1665 0.1385 0.0405 0.0222 0.5081 -0.0905 0.1461 0.0026 0.0848 67 N45 2pz 0.2053 -0.2013 -0.1105 -0.0764 -0.0244 -0.9798 0.1315 -0.2197 -0.0016 -0.3203 68 N6 2py -0.0189 -0.0068 -0.0162 -0.0022 0.0019 -0.0069 0.0020 -0.0031 -0.0001 0.0093 69 N6 2py -0.0091 0.0071 0.0089 -0.0019 -0.0055 0.0466 -0.0147 -0.0645 0.0038 0.0797 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0024 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0135 -0.0524 -0.0266 0.0435 -0.0154 -0.0146 0.0045 0.0170 0.0013 -0.0151 2 FE1 2py 0.1456 -0.5968 -0.3043 0.5302 -0.1866 -0.1704 0.0523 0.2107 0.0115 -0.2237 3 FE1 2py -0.1850 0.7349 0.3726 -0.6813 0.2504 0.2440 -0.0753 -0.2885 -0.0258 0.4155 4 FE1 2py 0.0605 -0.1513 -0.0215 0.5471 0.0091 -0.4536 0.1458 0.2753 0.1767 -1.5917 5 FE1 2py 0.0921 -0.0376 -0.0070 0.0811 0.0479 -0.0280 0.0115 -0.0263 0.0168 -0.0491 6 FE1 3d2- 0.1315 0.1125 0.0422 -0.0450 0.0007 0.0253 -0.0073 -0.0387 0.0142 -0.1256 7 FE1 3d2- -0.3106 -0.3474 -0.1407 0.1304 -0.0419 -0.0572 0.0161 0.1073 -0.0463 0.5023 8 FE1 3d2- 0.1643 0.1601 0.0509 -0.0616 0.0209 0.1351 -0.0447 -0.0712 -0.0528 -0.1897 9 FE1 3d1- -0.0830 0.0571 0.0268 -0.0501 0.0211 -0.0149 0.0051 0.0115 0.0095 -0.2159 10 FE1 3d1- 0.1994 -0.2476 -0.1231 0.1437 -0.1134 0.0540 -0.0184 -0.0234 -0.0363 0.8531 11 FE1 3d1- -0.0853 -0.1157 -0.1122 -0.0828 -0.0225 0.0988 -0.0287 0.0166 -0.0492 -0.5292 12 FE1 4f3- 0.0006 -0.0067 0.0000 -0.0031 0.0028 0.2961 0.9525 -0.0023 -0.0040 0.0000 13 FE1 4f2- -0.0686 -0.1838 -0.0883 0.1600 -0.1292 0.6781 -0.2125 -0.6045 0.0313 -0.1147 14 FE1 4f1- 0.0833 -0.4656 -0.3872 -0.6696 0.3814 0.0003 -0.0067 -0.0322 0.0041 -0.0548 15 FE2 2py 0.0229 -0.0120 -0.0111 -0.0302 -0.0722 0.0059 -0.0018 0.0140 -0.0030 0.0105 16 FE2 2py 0.2515 -0.1277 -0.1255 -0.3541 -0.8568 0.0746 -0.0229 0.1804 -0.0554 0.1488 17 FE2 2py -0.3157 0.1624 0.1677 0.4410 1.0801 -0.1207 0.0373 -0.2499 0.1112 -0.2688 18 FE2 2py 0.2770 0.0832 -0.1213 -0.3480 -0.4717 0.3949 -0.1239 0.2438 -0.4499 0.8595 19 FE2 2py 0.0832 0.0283 -0.0102 -0.0791 -0.0338 0.0201 -0.0094 -0.0072 0.0018 0.0759 20 FE2 3d2- 0.2057 0.0330 -0.0309 0.0660 0.1009 0.0012 0.0001 -0.0296 0.0135 0.0552 21 FE2 3d2- -0.5056 -0.1239 0.0664 -0.1837 -0.3340 -0.0198 0.0042 0.0891 -0.0234 -0.1859 22 FE2 3d2- 0.3082 0.0886 -0.0483 0.1284 0.1268 -0.0855 0.0352 -0.0374 0.1512 -0.3791 23 FE2 3d1- 0.1233 -0.0063 -0.0318 -0.0260 -0.0652 -0.0141 0.0045 0.0017 0.0344 -0.0745 24 FE2 3d1- -0.3007 0.0797 0.1018 0.0847 0.2838 0.0665 -0.0208 -0.0161 -0.1326 0.2744 25 FE2 3d1- 0.2910 0.0313 -0.1109 -0.0355 0.0310 0.1161 -0.0317 0.0111 -0.0482 -0.0966 26 FE2 4f3- -0.0695 0.2381 -0.4478 0.0407 -0.1122 -0.3919 0.1201 -0.4729 -0.5691 -0.0193 27 FE2 4f2- 0.1168 -0.1264 0.2623 0.0033 0.1450 0.3133 -0.1011 0.3131 -0.7896 -0.0889 28 FE2 4f1- 0.1211 -0.4232 0.6587 -0.0843 -0.0884 -0.3671 0.1102 -0.4294 -0.0714 0.0213 29 H23 1s -0.1470 0.0439 0.0601 -0.0447 0.1172 0.0008 -0.0003 -0.0532 0.0083 -0.0577 30 H23 1s -0.1030 0.1555 0.0014 0.1418 -0.0704 0.0302 -0.0056 0.2036 -0.0975 0.3300 31 O1 2py -0.0846 -0.0287 -0.0142 0.0094 -0.0541 -0.0079 0.0123 0.0449 -0.0227 -0.0333 32 O1 2py 0.1700 0.0503 0.0266 -0.0299 0.1200 0.0156 -0.0172 -0.1138 0.0500 0.1016 33 O1 2py -0.3129 -0.0833 0.0241 -0.0433 -0.0193 0.0037 -0.0335 -0.0119 0.0354 0.2021 34 O1 3d2- -0.5907 -0.0838 0.0165 -0.0090 -0.0666 -0.0396 0.0406 0.1233 -0.0955 -0.0481 35 O1 3d1- -0.1459 0.0890 0.0579 -0.1372 -0.1022 0.0833 -0.0494 -0.0289 -0.0715 0.1371 36 O23 1s 0.3371 0.5705 0.2288 -0.0467 0.5606 0.0521 -0.0134 -0.1174 -0.0689 -0.5499 37 O23 1s 0.5637 0.7414 0.2855 -0.0338 0.6502 0.0386 -0.0082 -0.0171 -0.1887 -0.8660 38 O23 2px 0.0891 -0.0458 -0.0430 0.0002 -0.0467 -0.0061 0.0178 -0.0391 0.0229 0.0156 39 O23 2px -0.2164 0.2305 0.1289 0.0238 0.1749 0.0197 -0.0230 0.1133 -0.0940 -0.1992 40 O23 2px 0.1639 0.1665 0.0496 0.0444 0.1208 0.0238 -0.0552 0.0081 0.0479 -0.3303 41 O23 2py -0.0020 -0.1558 -0.0696 0.0143 -0.1915 -0.0165 -0.0045 0.0529 0.0202 -0.0322 42 O23 2py -0.0543 0.5247 0.2327 -0.0091 0.5513 0.0494 -0.0019 -0.0707 -0.0895 -0.1568 43 O23 2py -0.3437 0.1553 0.0764 -0.0204 0.1316 0.0475 0.0190 -0.0843 0.0279 -0.1423 44 O23 2pz 0.0342 -0.0577 -0.0709 0.0446 0.0822 0.0783 -0.0240 0.0018 -0.0815 0.2792 45 O23 2pz -0.1032 0.1776 0.1939 -0.0856 -0.1908 -0.3184 0.0991 0.0188 0.3133 -1.2794 46 O23 2pz 0.0645 -0.2082 -0.0913 0.4100 0.2471 -0.1937 0.0752 -0.0147 0.1576 -1.2073 47 O23 3d2- -0.3854 0.1527 0.1946 -0.1038 0.3343 0.0001 -0.0293 -0.0866 0.0093 -0.1840 48 O23 3d1- -0.0461 0.4010 0.2329 -0.6189 -0.4608 0.1199 -0.0100 -0.0010 0.0355 -0.6173 49 O23 3d0 0.5246 0.2751 -0.0004 0.1106 0.0606 0.0348 -0.0093 0.0428 -0.0153 -0.0742 50 O23 3d1+ 0.1146 0.1592 0.0115 -0.1967 -0.1612 -0.0874 -0.0152 -0.0113 0.0471 -0.5199 51 O23 3d2+ -0.4245 -0.2282 -0.0263 0.0512 -0.2544 -0.0359 -0.0378 0.2414 -0.0612 0.0515 52 N12 1s -0.0028 0.0427 0.0224 -0.0340 0.0131 0.0051 -0.0016 -0.0144 0.0026 0.0212 53 N12 2px -0.0182 -0.0995 -0.0436 0.0750 -0.0263 -0.0176 0.0080 0.0314 -0.0037 -0.0570 54 N12 2px -0.0614 -0.0318 -0.0170 0.0335 -0.0246 -0.0349 0.0539 0.0448 0.0185 -0.0760 55 N12 2py 0.0099 -0.1748 -0.0823 0.1468 -0.0529 -0.0460 0.0119 0.0634 -0.0023 -0.1692 56 N12 2py 0.0069 0.0370 0.0164 0.0275 0.0238 -0.0373 -0.0086 0.0084 0.0193 0.1193 57 N12 2pz 0.0197 -0.1370 -0.0659 0.1001 -0.0403 -0.0236 0.0066 0.0392 -0.0058 -0.1007 58 N12 2pz 0.0308 0.0399 0.0323 0.0121 0.0135 -0.0573 0.0161 0.0261 0.0149 -0.0102 59 N3 2py 0.0188 -0.0006 -0.0020 0.0068 -0.0033 -0.0056 0.0036 0.0055 0.0033 -0.0203 60 N3 2py 0.0550 0.0482 0.0232 -0.0184 0.0312 0.0301 0.0134 -0.0334 -0.0064 0.1414 61 N45 1s 0.0128 0.0041 0.0040 0.0161 0.0432 0.0001 -0.0004 -0.0100 -0.0039 0.0142 62 N45 2px -0.0491 -0.0183 -0.0101 -0.0462 -0.1009 0.0011 -0.0013 0.0234 0.0025 -0.0047 63 N45 2px -0.0682 -0.0130 -0.0082 -0.0326 -0.0780 0.0268 -0.0117 0.0261 -0.1014 0.1557 64 N45 2py -0.0283 -0.0286 -0.0245 -0.0836 -0.1913 0.0159 -0.0037 0.0509 -0.0068 0.0210 65 N45 2py 0.0988 0.0231 0.0056 -0.0305 -0.0282 0.0532 -0.0179 0.0337 -0.0431 0.0379 66 N45 2pz 0.0110 0.0270 0.0196 0.0602 0.1429 0.0007 -0.0004 -0.0312 -0.0034 -0.0063 67 N45 2pz -0.1851 0.0038 0.0363 0.0328 0.0627 -0.0502 0.0135 -0.0381 0.0797 -0.1094 68 N6 2py 0.0282 0.0021 -0.0050 -0.0019 -0.0088 0.0047 -0.0023 0.0030 -0.0159 0.0140 69 N6 2py 0.1058 0.0358 -0.0152 0.0132 0.0449 -0.0188 0.0077 -0.0336 0.0143 -0.1155 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0018 -0.0040 0.0034 -0.0036 -0.0006 0.0013 -0.0015 -0.0021 0.0012 -0.0009 2 FE1 2py -0.0079 -0.0557 0.0485 -0.0378 -0.0434 0.0436 -0.0456 -0.0613 0.0438 0.0109 3 FE1 2py 0.0166 0.0891 -0.1512 0.0609 0.0752 -0.0876 0.0885 0.1253 -0.0866 -0.0081 4 FE1 2py 0.0521 0.3854 1.6517 -0.0054 -0.1945 0.4727 0.0095 -0.1711 0.0544 -0.1711 5 FE1 2py -0.0499 -0.0902 -0.0939 -0.0605 -0.0075 0.1372 0.0368 0.0354 -0.0151 0.0178 6 FE1 3d2- 0.0293 -0.0109 -0.0096 0.0368 0.0241 0.0858 0.0148 0.0219 -0.0137 0.0201 7 FE1 3d2- -0.1566 -0.0392 -0.0643 -0.2025 -0.0902 -0.3482 -0.0974 -0.1265 0.0893 -0.0661 8 FE1 3d2- 0.6384 -0.1380 -0.5571 0.4205 0.2753 1.0151 0.2344 0.3488 -0.2324 0.0506 9 FE1 3d1- 0.0737 0.0459 0.0624 0.0393 -0.0043 -0.0597 0.0113 0.0149 -0.0148 -0.0206 10 FE1 3d1- -0.3140 -0.3282 -0.3802 -0.2558 -0.0023 0.2176 -0.1161 -0.1407 0.1232 0.0844 11 FE1 3d1- 0.3686 0.0167 -0.9886 0.2271 0.1891 -1.2350 0.1198 0.3972 -0.2202 0.2342 12 FE1 4f3- -0.0003 -0.0014 -0.0012 0.0004 -0.0021 -0.0020 0.0211 -0.0014 0.0166 0.0045 13 FE1 4f2- 0.0038 0.0581 0.1163 0.0247 -0.0410 -0.0080 0.0018 -0.0086 0.0006 0.0035 14 FE1 4f1- 0.0103 0.0758 0.0765 0.0527 0.0121 0.0387 0.0060 -0.0012 -0.0002 -0.0070 15 FE2 2py 0.0084 -0.0032 -0.0053 0.0007 0.0005 -0.0012 -0.0016 -0.0014 0.0014 -0.0040 16 FE2 2py 0.1625 -0.0588 -0.0497 0.0281 -0.0162 -0.0706 -0.0418 -0.0298 0.0292 0.0908 17 FE2 2py -0.3082 0.0744 0.1236 -0.0997 0.0197 0.1419 0.0893 0.0640 -0.0634 -0.1617 18 FE2 2py 1.4186 0.7128 -0.8568 1.2394 -0.0297 -0.5845 -0.1032 0.1192 0.0056 0.4817 19 FE2 2py -0.0202 -0.1596 0.0364 -0.0312 -0.1028 -0.1484 0.0528 0.1338 -0.1064 0.4282 20 FE2 3d2- 0.1096 -0.0089 0.0393 0.0145 0.0848 -0.0507 0.0107 0.0279 -0.0158 0.0105 21 FE2 3d2- -0.4796 -0.0699 -0.1498 -0.1571 -0.3504 0.2107 -0.0665 -0.1435 0.0877 -0.0035 22 FE2 3d2- 0.3783 -0.3134 0.7400 -0.0289 1.2738 -0.6160 0.2399 0.3781 -0.2949 -0.3447 23 FE2 3d1- -0.2273 -0.0629 -0.0114 -0.0381 0.0291 -0.0400 -0.0127 -0.0054 0.0072 0.0313 24 FE2 3d1- 0.9265 0.4268 0.0576 0.2990 -0.0976 0.1588 0.1019 0.0937 -0.0786 -0.1361 25 FE2 3d1- -0.5874 0.1503 -0.7814 0.8064 0.7878 -1.2132 -0.3137 -0.1321 0.1594 -0.1281 26 FE2 4f3- -0.0147 -0.0066 0.0088 -0.0058 0.0080 -0.0010 -0.0104 -0.0055 -0.0220 0.0079 27 FE2 4f2- -0.1151 -0.0975 0.0491 -0.0950 0.0493 0.0128 0.0078 0.0066 -0.0148 0.0022 28 FE2 4f1- 0.0460 0.0769 0.0042 0.0768 0.0250 -0.0224 0.0000 0.0081 -0.0027 -0.0004 29 H23 1s -0.0214 1.4333 -0.2511 -1.0883 0.2900 0.0487 0.3126 0.3653 -0.2522 0.1523 30 H23 1s -0.7884 1.0186 1.1084 2.6753 -0.2609 0.1397 0.5998 0.7345 -0.5930 -0.6113 31 O1 2py 0.0615 0.0404 0.0374 0.0560 0.2588 0.0355 -0.0994 0.0299 0.1113 -0.2209 32 O1 2py -0.1841 -0.1504 -0.1428 -0.2302 -0.6736 -0.0894 0.2481 -0.0460 -0.2763 0.6433 33 O1 2py -0.3737 0.1436 -0.1252 -0.2974 -0.0814 -0.0325 -0.3389 0.0558 0.4921 -0.6805 34 O1 3d2- 0.0965 0.0756 0.0592 0.1037 -0.0389 -0.0302 -0.0207 -0.0734 0.0077 -0.0079 35 O1 3d1- 0.0611 0.0053 -0.0361 0.0235 0.0511 -0.1011 0.0234 0.0134 0.0293 -0.0008 36 O23 1s 1.1852 0.3237 0.2693 0.2844 -0.0285 -0.1996 -0.6009 -0.7434 0.5469 -0.1019 37 O23 1s 1.9125 0.6536 0.4430 0.3455 -0.1187 -0.4513 -1.3762 -1.7184 1.2706 -0.1341 38 O23 2px -0.0519 -0.3292 -0.1672 -0.3466 -0.2769 -0.0321 -0.1652 0.0873 0.1839 0.3001 39 O23 2px 0.3969 1.3502 0.6152 1.1051 0.7945 0.1054 0.5070 -0.0688 -0.5496 -0.9121 40 O23 2px 0.4803 0.1133 0.2849 0.4305 0.0643 0.1481 -0.0228 1.1518 0.1721 0.7990 41 O23 2py 0.0519 -0.4767 -0.2611 -0.4623 0.2066 -0.0111 -0.1681 -0.3519 0.1292 -0.0696 42 O23 2py 0.2807 2.0135 0.8907 1.3931 -0.3737 0.0553 0.6312 1.1179 -0.5189 0.1131 43 O23 2py 0.1393 0.5194 0.0649 0.2447 0.7556 0.1769 0.3831 -0.1128 -0.5062 -1.1144 44 O23 2pz 0.2022 0.1280 -0.5359 0.1928 0.0200 -0.0477 -0.0621 -0.0202 0.0467 -0.0754 45 O23 2pz -0.8146 -0.3772 1.8133 -0.6745 -0.1119 0.2780 0.1857 0.0228 -0.1347 0.1668 46 O23 2pz -0.5333 0.1870 -0.5642 0.0894 0.8196 -0.9614 -0.2191 -0.1933 0.2316 -1.0883 47 O23 3d2- 0.4731 -0.5977 0.1083 0.3462 -0.1839 -0.0477 -0.1135 -0.0841 0.0976 0.0375 48 O23 3d1- -0.3009 -0.0096 0.0404 -0.0155 -0.0063 0.0300 -0.0322 -0.0162 -0.0269 -0.0459 49 O23 3d0 0.0919 0.6188 0.0452 -0.0851 -0.0557 -0.0022 0.0974 0.1181 -0.0768 0.1217 50 O23 3d1+ -0.2443 -0.0182 0.0594 -0.0350 -0.0634 0.1275 0.0554 -0.0081 0.0619 -0.0294 51 O23 3d2+ -0.1640 0.4289 0.0149 -0.0813 0.0242 -0.0071 -0.0071 0.0588 0.0294 0.0176 52 N12 1s -0.0302 0.0040 -0.0027 -0.0199 -0.0202 -0.0164 -0.0098 -0.0018 -0.0009 0.0022 53 N12 2px 0.0532 -0.0201 -0.1443 0.0770 0.1570 0.4676 -0.5262 0.4080 -0.2523 0.1884 54 N12 2px -0.1323 0.0957 0.2400 -0.0792 -0.0435 -0.1155 -0.5570 0.1453 -0.1636 0.2248 55 N12 2py 0.0858 0.0246 0.1192 0.0316 0.0826 0.1504 0.2471 -0.3508 0.2729 0.1833 56 N12 2py -0.1564 0.0729 0.4041 -0.1353 -0.0024 0.0599 0.0736 -0.4745 0.3959 0.0930 57 N12 2pz 0.0728 -0.0970 -0.2890 -0.0146 -0.1219 -0.5034 0.1436 0.2985 -0.2573 -0.3194 58 N12 2pz -0.1338 0.0096 0.2316 -0.0829 -0.2322 0.0936 0.0138 -0.0491 -0.0344 -0.4077 59 N3 2py -0.0095 0.0534 0.2536 -0.0791 -0.1346 -0.2067 -0.4602 -0.0169 0.0049 -0.1911 60 N3 2py 0.0310 -0.0103 0.0756 -0.0297 0.0167 0.2168 -0.3569 -0.0369 -0.0265 -0.2748 61 N45 1s -0.0288 0.0031 -0.0094 -0.0204 -0.0335 0.0073 0.0052 0.0021 0.0018 -0.0088 62 N45 2px 0.0392 -0.0775 0.1668 -0.0499 0.2881 -0.1720 0.1133 0.5268 0.4919 0.2037 63 N45 2px 0.0450 0.1308 -0.1763 0.0289 -0.3404 0.1593 0.0320 0.2474 0.5293 0.3071 64 N45 2py 0.1439 0.0466 -0.0524 0.1117 0.1312 -0.1240 -0.1646 -0.3155 -0.2075 0.2771 65 N45 2py -0.1372 0.1533 -0.3555 0.2438 -0.0848 -0.1070 -0.2979 -0.4020 -0.0288 0.2655 66 N45 2pz -0.0948 0.1348 -0.1625 0.2332 0.2441 -0.3235 -0.2262 -0.1423 0.1949 0.4452 67 N45 2pz 0.0192 -0.0637 0.1863 -0.1529 -0.0690 0.2266 -0.0071 0.0424 0.0062 0.5769 68 N6 2py 0.0378 0.0823 -0.1516 0.0845 -0.2055 0.0885 -0.0679 0.0219 0.4283 -0.2181 69 N6 2py -0.1034 -0.0488 -0.0138 0.0833 0.2475 -0.1825 -0.0131 0.0667 0.2977 -0.2958 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 -0.0052 0.0034 -0.0091 -0.0073 -0.0026 -0.0063 -0.0037 -0.0318 -0.0191 2 FE1 2py -0.0198 0.1071 -0.0597 0.2098 0.0687 0.0044 0.0003 -0.0039 0.0068 0.0109 3 FE1 2py 0.0359 -0.1997 0.1253 -0.4816 -0.1568 -0.0100 -0.0076 0.0027 -0.0421 -0.0522 4 FE1 2py -0.2235 0.8213 -1.0243 2.1126 0.9991 -0.2272 -0.0504 -0.1967 0.1794 0.4769 5 FE1 2py -0.1515 0.6162 -0.1720 0.5586 0.4287 -0.5470 0.2253 0.4634 0.1960 -0.2501 6 FE1 3d2- 0.0126 -0.0271 -0.0003 0.0260 -0.0540 -0.0580 0.0020 0.0056 0.0172 -0.0018 7 FE1 3d2- -0.0657 0.1610 0.0226 -0.1443 0.3050 0.3536 -0.0139 -0.0434 -0.0920 0.0109 8 FE1 3d2- 0.1617 -0.4453 -0.2607 -0.0593 -2.3255 -2.0026 0.0004 0.2185 -0.0144 -0.1941 9 FE1 3d1- 0.0029 -0.0247 0.0083 -0.0131 0.0308 0.0321 0.0082 0.0175 0.0111 -0.0075 10 FE1 3d1- -0.0235 0.1526 -0.0288 0.0521 -0.2000 -0.1343 -0.0456 -0.0992 -0.0796 0.0315 11 FE1 3d1- 0.0032 -0.0067 1.0822 -2.0016 1.2226 0.9050 0.0806 0.0554 0.4331 -0.3984 12 FE1 4f3- -0.0214 -0.0077 0.0012 0.0020 -0.0019 -0.0005 0.0210 -0.0054 -0.0018 0.0017 13 FE1 4f2- 0.0109 -0.0141 0.0019 0.0663 0.0165 0.0018 0.0024 0.0081 -0.0106 0.0065 14 FE1 4f1- -0.0018 0.0023 -0.0109 0.0470 -0.0009 0.0027 -0.0047 -0.0168 0.0100 0.0105 15 FE2 2py -0.0025 0.0058 -0.0109 0.0009 0.0100 -0.0060 -0.0035 0.0002 -0.0369 -0.0012 16 FE2 2py 0.0558 -0.0818 0.1959 -0.0057 -0.0828 0.0219 0.0020 -0.0041 0.0059 -0.0106 17 FE2 2py -0.1081 0.1518 -0.4451 0.0028 0.1966 -0.0480 -0.0105 0.0058 -0.0483 0.0331 18 FE2 2py 0.4300 -0.6427 2.1100 -0.5469 -1.1458 -0.0060 0.0076 -0.1593 0.2812 -0.3885 19 FE2 2py 0.2901 -0.4654 0.5709 -0.0891 -0.4276 -0.4495 -0.0026 0.2808 -0.1721 0.3354 20 FE2 3d2- -0.0066 0.0332 0.0280 0.0110 0.0421 -0.0575 0.0018 0.0053 0.0115 0.0117 21 FE2 3d2- 0.0406 -0.1702 -0.1682 -0.0406 -0.2332 0.3517 -0.0108 -0.0410 -0.0609 -0.0664 22 FE2 3d2- -0.1494 0.3071 0.3448 -0.0204 2.0757 -2.0119 0.0130 0.3090 -0.1891 0.2789 23 FE2 3d1- 0.0106 -0.0122 0.0188 -0.0030 0.0264 -0.0205 -0.0025 -0.0103 -0.0056 -0.0160 24 FE2 3d1- -0.0644 0.1090 -0.0830 -0.0043 -0.1783 0.0850 0.0165 0.0622 0.0557 0.0868 25 FE2 3d1- 0.1698 -0.0921 2.3053 -0.3817 0.8798 -0.7230 0.0484 0.1437 -0.3889 -0.5793 26 FE2 4f3- -0.0268 -0.0086 -0.0006 -0.0001 0.0002 -0.0003 -0.0201 0.0069 0.0039 -0.0015 27 FE2 4f2- -0.0066 -0.0218 -0.0573 -0.0175 0.0226 -0.0018 -0.0061 -0.0100 0.0088 0.0077 28 FE2 4f1- 0.0006 0.0002 0.0349 0.0024 -0.0065 0.0046 -0.0015 -0.0114 0.0118 -0.0070 29 H23 1s 0.0262 -0.1301 -0.0363 -0.1690 -0.0096 -0.6563 0.2000 0.5749 0.1965 0.1167 30 H23 1s -0.1721 0.3076 -0.4302 -0.3750 0.0552 0.8212 -0.9247 -2.4996 -0.7458 -0.4533 31 O1 2py -0.2298 -0.1274 0.0437 0.0595 -0.0436 0.0270 0.0087 0.0316 -0.0171 -0.0007 32 O1 2py 0.6107 0.3616 -0.2048 -0.2820 0.1584 0.0676 -0.0363 -0.1517 0.1190 0.0094 33 O1 2py -1.5553 -0.6179 -0.4084 -0.5171 0.0095 2.2679 -0.0426 -0.2140 -0.1470 -0.0944 34 O1 3d2- 0.1211 0.0342 0.1157 0.1586 -0.0152 -0.1013 0.0096 0.0240 -0.0192 -0.0002 35 O1 3d1- 0.0015 0.0149 0.0978 -0.0604 0.1185 -0.0021 0.0461 -0.0145 -0.0077 0.0071 36 O23 1s 0.1362 -0.0651 0.9730 1.3856 -0.1673 0.5267 0.0661 0.0434 -0.0284 -0.0163 37 O23 1s 0.3414 -0.1517 2.3428 3.3220 -0.3964 1.0931 0.2923 0.4547 -0.0316 0.0068 38 O23 2px -0.2846 -0.0310 0.0159 -0.0143 0.0373 0.0252 -0.0187 -0.0552 0.0102 -0.0063 39 O23 2px 0.7812 0.0655 0.0928 0.2402 -0.1580 -0.3176 0.0499 0.1599 -0.0896 0.0117 40 O23 2px -2.1324 -0.3941 0.3689 0.2139 -0.0421 -2.0712 -0.5189 -1.2053 -0.1692 -0.1585 41 O23 2py 0.1869 0.0076 0.0151 0.0541 -0.0159 0.1317 -0.0059 -0.0337 -0.0143 -0.0104 42 O23 2py -0.5069 -0.0230 0.0369 -0.0281 0.0241 -0.5162 -0.0195 -0.0047 0.0791 0.0317 43 O23 2py 1.0352 0.2670 -0.9537 -1.0201 0.0108 1.2302 -0.9643 -2.7129 -0.6197 -0.4354 44 O23 2pz -0.1269 0.4180 0.1305 -0.1179 -0.0920 -0.0108 0.0042 0.0065 0.0118 -0.0316 45 O23 2pz 0.3412 -1.2085 -0.7885 0.7128 0.5443 0.0313 -0.0288 -0.0235 -0.0601 0.2109 46 O23 2pz -1.3516 3.9935 0.0006 0.2957 3.6882 -0.2209 0.1541 0.1777 0.1032 0.0779 47 O23 3d2- -0.0860 0.0119 0.0513 0.0762 0.0112 0.1027 0.0043 0.0051 0.0286 0.0068 48 O23 3d1- -0.0543 0.1378 -0.0964 0.0829 0.1343 -0.0098 -0.0396 0.0258 0.0123 -0.0050 49 O23 3d0 0.0147 0.0189 0.0083 0.0093 0.0125 0.1044 0.0093 -0.0086 0.0858 0.0170 50 O23 3d1+ -0.0179 0.0618 -0.1731 0.1195 -0.0622 -0.0059 0.0842 -0.0222 -0.0007 0.0019 51 O23 3d2+ -0.1432 -0.0602 0.1380 0.1558 -0.0269 -0.1893 0.0059 0.0325 -0.0379 -0.0053 52 N12 1s 0.0091 -0.0185 0.0447 -0.0842 -0.0096 -0.0263 -0.3189 -0.6095 -0.8859 0.7067 53 N12 2px 0.2439 -0.0183 0.0969 0.0123 0.3109 0.1363 0.5695 0.0716 -0.3537 0.0150 54 N12 2px 0.3034 0.1132 0.2161 -0.0104 0.9584 0.7297 -0.8692 -0.2470 0.5019 0.0636 55 N12 2py -0.1414 0.1172 0.1421 -0.4708 -0.0497 -0.1403 -0.3035 0.1279 -0.1229 -0.0082 56 N12 2py -0.2348 0.2876 -0.0170 0.1059 0.2012 0.0366 0.3602 -0.3654 0.0303 0.2208 57 N12 2pz 0.0091 -0.1604 -0.1976 0.3507 -0.1858 -0.0448 -0.1196 -0.3664 0.1907 0.1962 58 N12 2pz 0.0345 -0.2767 -0.4607 0.9029 -0.6428 -0.1205 0.0804 0.3778 -0.4993 -0.0995 59 N3 2py 0.0542 0.1690 -0.0401 -0.3157 -0.2772 -0.1931 0.2924 -0.1960 0.1782 0.0409 60 N3 2py 0.0736 0.1840 -0.2253 0.0155 -0.7034 -0.5856 -0.4182 0.3544 -0.3276 -0.0433 61 N45 1s -0.0097 0.0298 -0.0697 0.0188 0.0326 -0.0439 -0.0729 -0.4082 -0.4554 -1.2189 62 N45 2px 0.2805 0.2909 -0.1040 0.0723 -0.2892 0.1537 -0.4297 0.4149 -0.2705 -0.1188 63 N45 2px 0.3357 0.2469 -0.2326 0.0964 -0.8248 0.6968 0.6184 -0.7836 0.4840 0.0589 64 N45 2py -0.1498 -0.2032 -0.5133 0.0050 0.1176 -0.1891 0.2829 -0.0667 -0.1715 -0.0637 65 N45 2py -0.0474 -0.3717 0.0807 -0.0228 -0.2133 0.0928 -0.4257 -0.0046 0.2278 -0.1873 66 N45 2pz 0.0556 -0.0930 -0.4783 0.0655 -0.1125 0.0241 0.0722 0.3437 -0.3162 0.1787 67 N45 2pz 0.0445 -0.1220 -1.0572 0.1171 -0.4595 0.0739 -0.1181 -0.4585 0.5867 0.0320 68 N6 2py 0.2145 -0.2387 -0.1998 -0.0745 0.3324 -0.2120 -0.2897 -0.0496 0.2623 0.0056 69 N6 2py 0.2380 -0.2838 0.1924 -0.1159 0.6164 -0.5619 0.4282 0.1550 -0.4734 -0.0385 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0163 -0.0410 0.0191 0.1106 -0.0004 0.4665 1.0543 -0.3784 -0.2681 2 FE1 2py -0.0005 -0.0050 0.0030 0.0259 0.0052 0.3157 0.7252 -0.2608 -0.2012 3 FE1 2py -0.0202 -0.0411 0.0176 0.0845 -0.0193 -0.1797 -0.4341 0.1524 0.1529 4 FE1 2py 0.0177 -0.0944 -0.0594 -0.6294 0.0548 -0.3034 0.2984 -0.6311 -0.5224 5 FE1 2py 0.0760 0.2474 -0.1660 -0.1002 -0.0342 1.1743 -0.3750 1.9385 -2.7520 6 FE1 3d2- -0.0006 0.0018 0.0008 -0.0051 -0.0023 0.0008 -0.0011 0.0013 -0.0030 7 FE1 3d2- 0.0125 0.0154 -0.0297 0.0382 0.0249 0.0059 0.0070 -0.0072 0.0141 8 FE1 3d2- -0.2688 -0.6546 1.3667 0.0389 -0.4749 -0.3421 -0.0319 -0.4278 0.6332 9 FE1 3d1- -0.0019 0.0001 -0.0042 -0.0030 0.0015 -0.0011 0.0009 0.0044 -0.0019 10 FE1 3d1- 0.0166 0.0122 0.0653 0.0239 -0.0160 0.0199 0.0001 -0.0204 0.0194 11 FE1 3d1- -0.0881 -0.0156 -1.1515 0.6911 0.2309 -0.1487 -0.1071 -0.3022 0.6311 12 FE1 4f3- 0.0171 -0.0075 -0.0001 -0.0003 0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- 0.0028 0.0066 0.0084 -0.0045 0.0012 -0.0025 0.0035 -0.0026 0.0035 14 FE1 4f1- 0.0023 0.0014 -0.0094 0.0025 0.0006 -0.0035 0.0006 -0.0012 -0.0002 15 FE2 2py -0.0098 -0.0306 -0.0139 -0.0557 -0.1026 0.9986 -0.5463 -0.4493 0.2153 16 FE2 2py -0.0038 -0.0071 -0.0051 -0.0178 -0.0271 0.6826 -0.3793 -0.3133 0.1639 17 FE2 2py -0.0041 -0.0255 -0.0059 -0.0273 -0.0736 -0.4007 0.2334 0.1906 -0.1302 18 FE2 2py -0.1159 -0.2028 0.0088 0.2751 0.5514 -0.0696 -0.4138 -0.7132 0.3761 19 FE2 2py -0.0732 0.0153 0.1296 0.1239 0.2530 0.6374 0.9236 1.4266 3.1002 20 FE2 3d2- -0.0018 -0.0008 -0.0026 0.0055 0.0031 -0.0010 0.0014 -0.0003 0.0047 21 FE2 3d2- 0.0180 0.0242 0.0312 -0.0437 -0.0111 0.0158 -0.0025 0.0032 -0.0231 22 FE2 3d2- -0.2561 -0.6195 -1.2088 0.4344 -0.5302 -0.3220 -0.1785 -0.3629 -0.7343 23 FE2 3d1- 0.0031 0.0043 -0.0053 -0.0001 -0.0066 0.0013 0.0012 -0.0022 -0.0058 24 FE2 3d1- -0.0182 -0.0259 0.0688 -0.0045 0.0463 -0.0189 -0.0107 0.0107 0.0351 25 FE2 3d1- -0.0780 -0.0391 -1.1141 0.6625 0.3042 0.1173 -0.0302 0.1190 0.6591 26 FE2 4f3- 0.0192 -0.0076 0.0011 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0006 27 FE2 4f2- 0.0002 -0.0068 0.0074 -0.0015 -0.0023 0.0001 0.0033 0.0013 0.0029 28 FE2 4f1- 0.0008 0.0008 0.0063 -0.0021 0.0001 -0.0010 -0.0027 -0.0012 0.0007 29 H23 1s 0.1894 0.6146 0.0046 0.0811 -0.1906 -0.0019 0.0210 0.0685 0.0496 30 H23 1s -1.1233 -3.4418 -0.0043 -0.4690 0.9812 -0.9207 -0.3955 -1.3412 -0.3485 31 O1 2py 0.0008 0.0112 0.0036 -0.0072 0.0081 -0.0119 -0.0025 -0.0236 0.0012 32 O1 2py -0.0343 -0.0076 -0.0177 0.0374 -0.0453 0.0789 0.0187 0.1702 0.0017 33 O1 2py 0.5418 0.0758 -0.0350 -0.2546 0.4638 -0.4790 -0.1427 -0.9233 -0.0698 34 O1 3d2- -0.0209 0.0174 0.0017 -0.0045 0.0065 0.0163 0.0051 0.0123 0.0005 35 O1 3d1- -0.0048 -0.0020 -0.0462 0.0121 0.0002 0.0019 -0.0099 -0.0019 -0.0005 36 O23 1s 0.1529 0.3939 -0.0281 -0.1603 0.3299 0.1990 0.0643 0.2096 0.0377 37 O23 1s 0.5915 1.6116 -0.0881 -0.4289 0.8589 0.7742 0.2675 0.7374 0.1481 38 O23 2px 0.0011 -0.0024 -0.0053 0.0100 -0.0151 0.0356 0.0097 0.0142 -0.0029 39 O23 2px -0.1281 -0.1175 0.0229 -0.0888 0.1390 -0.1853 -0.0552 -0.2010 -0.0112 40 O23 2px -0.0568 -2.6145 0.0376 0.0800 -0.1020 -0.8583 -0.3260 -1.3313 -0.2481 41 O23 2py 0.0140 0.0226 0.0000 0.0036 -0.0111 0.0383 0.0128 -0.0223 -0.0022 42 O23 2py -0.0963 -0.3337 -0.0050 -0.0737 0.1651 -0.1629 -0.0602 -0.0055 -0.0107 43 O23 2py -1.4897 -3.2389 0.0444 -0.4376 0.6266 -2.4573 -0.8510 -4.1758 -0.6234 44 O23 2pz -0.0029 0.0094 0.0450 0.0539 0.0327 0.0010 -0.0039 -0.0014 0.0078 45 O23 2pz 0.0246 -0.0322 -0.2704 -0.4328 -0.2506 -0.0437 0.1494 0.0216 -0.0800 46 O23 2pz 0.0724 0.3136 -1.0879 1.3469 0.5264 0.1312 -0.4639 0.1321 -2.7286 47 O23 3d2- 0.0223 -0.0070 -0.0015 -0.0014 0.0096 0.0064 0.0017 0.0193 0.0030 48 O23 3d1- 0.0098 0.0165 -0.0099 -0.0031 -0.0045 0.0051 -0.0146 0.0019 -0.0453 49 O23 3d0 0.0218 0.0577 -0.0063 -0.0131 0.0258 -0.0006 0.0003 -0.0044 0.0009 50 O23 3d1+ -0.0009 0.0107 0.0458 -0.0157 -0.0070 0.0005 0.0041 0.0039 -0.0236 51 O23 3d2+ 0.0414 -0.0115 0.0011 -0.0023 0.0059 0.0156 0.0050 0.0039 0.0006 52 N12 1s 0.3005 0.4923 0.1513 -0.1230 -0.0089 0.0741 -0.0365 0.1501 -0.2504 53 N12 2px 0.4282 -0.2195 0.3761 0.0227 -0.0565 -0.0214 -0.0036 -0.0143 -0.0068 54 N12 2px -0.7105 0.5107 -1.1594 -0.0418 0.2294 0.0370 0.0715 -0.0485 0.0732 55 N12 2py -0.2345 0.1523 -0.0169 -0.5269 0.1488 0.0571 0.0310 0.0667 -0.1089 56 N12 2py 0.4661 -0.2036 0.1025 1.1093 -0.3239 -0.3768 -0.0190 -0.5853 0.5369 57 N12 2pz 0.0706 0.1266 -0.2702 0.5341 -0.1354 0.0515 -0.0312 0.0776 -0.0523 58 N12 2pz -0.0881 -0.2550 0.8974 -1.3473 0.2135 -0.3065 0.2048 -0.5139 0.3757 59 N3 2py 0.2841 -0.0599 -0.3450 -0.2614 0.1355 0.0473 0.0238 0.0472 -0.0320 60 N3 2py -0.5124 0.0578 1.0878 0.5579 -0.3862 -0.2239 -0.0841 -0.2598 0.1654 61 N45 1s 0.2148 0.4472 -0.1544 0.0646 0.0498 0.0138 0.0627 0.0903 0.2507 62 N45 2px 0.4627 -0.2184 -0.3254 0.0712 -0.0693 -0.0243 -0.0129 -0.0211 -0.0037 63 N45 2px -0.7492 0.5357 1.0342 -0.2637 0.2708 0.1087 -0.0240 0.0027 -0.0744 64 N45 2py -0.2796 0.1674 -0.0176 0.1643 0.4850 0.0510 -0.0070 0.0241 0.0874 65 N45 2py 0.5392 -0.2345 -0.0296 -0.3568 -1.0717 -0.2700 -0.1561 -0.4180 -0.5778 66 N45 2pz -0.0844 -0.0891 -0.2807 0.2235 0.4913 -0.0295 -0.0680 -0.0891 -0.0899 67 N45 2pz 0.1496 0.1565 0.9042 -0.6586 -1.0934 0.1507 0.3663 0.5177 0.5212 68 N6 2py 0.3053 -0.0340 0.2770 0.0386 0.3476 0.0504 0.0053 0.0319 0.0496 69 N6 2py -0.5695 -0.0214 -0.9128 0.0153 -0.8551 -0.2358 -0.0517 -0.2123 -0.2311 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1109 2.3323 0.4582 0.9303 1.8289 3.6564 0.0627 0.0314 0.0624 0.0307 2px 2.0896 2.1883 0.0000 0.0000 1.5219 3.6267 0.6052 0.3503 0.5665 1.1424 2pz 2.2632 2.4352 0.0000 0.0000 1.6116 3.2572 1.2622 1.5717 1.1549 0.5754 3d0 1.9614 1.6709 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8142 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0482 1.1103 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0931 2.1720 0.0000 0.0000 1.9093 3.2309 1.8287 -0.0149 1.7375 -0.0172 3d2- 1.0348 1.1465 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1291 1.2028 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8649 15.0869 0.4582 0.9303 6.8940 13.8159 3.7588 1.9384 3.5213 1.7313 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16574099 0.00000000 -1.88635942 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.16460716 0.00000000 -1.88635942 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.24955244 0.00000000 1.73631654 -214.21768923 0.00000000 -453.47937950 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -29.20342344 0.00000000 1.73631654 -30.17991765 0.00000000 3.31841886 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.59898192 0.00000000 2.60447481 119.14677674 0.00000000 -239.74575867 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -15.77267405 0.00000000 2.60447481 -17.23741536 0.00000000 33.01008941 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000200 -0.00000269 -0.00000069 VJTIP 0.00000281 0.00000071 0.00000352 VJTIM 0.00000200 -0.00000174 0.00000026 ATVX -0.00000914 -0.00000202 -0.00001115 AIVX -0.00000555 -0.00000160 -0.00000714 VJAIP -0.00000460 0.00000133 -0.00000327 VJAIM -0.00000414 0.00000105 -0.00000309 BVATP -0.00000029 -0.00000023 -0.00000052 BVATM -0.00000009 -0.00000100 -0.00000109 BJATP 0.00000293 -0.00000072 0.00000221 BJATM 0.00000208 -0.00000056 0.00000152 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001198 -0.00000747 -0.00001945 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13470.2415942.34 Properties 668.86 743.96 Gradients 511.00 518.99 Total time34575.0043769.61 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09727434 -0.00001945 -0.00001675 -0.01175507 1 2 1 -0.09727434 -0.00001945 2 -0.00001675 -0.01175507 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09727434 2 -0.00001810 -0.01175507 Energies and eigenvectors: -305.09727435 -305.01175506 0.99999998 -0.00021163 0.00021163 0.99999998 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 0.100658 0.010132 3017 u220du d20u -0.127396 0.016230 3019 u220du dudu -0.222109 0.049333 3020 u220du uddu -0.161633 0.026125 3022 u220du d02u 0.121351 0.014726 3025 u220du u20d -0.065188 0.004250 3027 u220du duud -0.159490 0.025437 3028 u220du udud -0.072690 0.005284 3030 u220du uudd -0.085138 0.007249 3031 u220du u02d 0.062105 0.003857 3040 u220du 0ud2 -0.096313 0.009276 3115 u2dudu 2ud0 -0.079697 0.006352 3122 u2dudu d20u 0.100979 0.010197 3124 u2dudu dudu 0.175972 0.030966 3125 u2dudu uddu 0.128077 0.016404 3127 u2dudu d02u -0.096180 0.009251 3130 u2dudu u20d 0.051678 0.002671 3132 u2dudu duud 0.126383 0.015973 3133 u2dudu udud 0.057591 0.003317 3135 u2dudu uudd 0.067470 0.004552 3145 u2dudu 0ud2 0.076283 0.005819 3299 u2uddu dudu -0.056600 0.003204 3395 u202du 2ud0 -0.098507 0.009704 3402 u202du d20u 0.124760 0.015565 3404 u202du dudu 0.217484 0.047299 3405 u202du uddu 0.158276 0.025051 3407 u202du d02u -0.118851 0.014126 3410 u202du u20d 0.063846 0.004076 3412 u202du duud 0.156182 0.024393 3413 u202du udud 0.071176 0.005066 3415 u202du uudd 0.083381 0.006952 3416 u202du u02d -0.060831 0.003700 3425 u202du 0ud2 0.094296 0.008892 4968 u220ud 2ud0 -0.058114 0.003377 4978 u220ud d20u 0.073478 0.005399 4980 u220ud dudu 0.128116 0.016414 4981 u220ud uddu 0.093269 0.008699 4982 u220uu dddu 0.134372 0.018056 4984 u220ud d02u -0.069992 0.004899 4989 u220uu d20d 0.063584 0.004043 4991 u220ud duud 0.092013 0.008466 4993 u220uu ddud 0.058309 0.003400 4997 u220uu dudd 0.095610 0.009141 4998 u220uu uddd 0.077050 0.005937 5001 u220uu d02d -0.060562 0.003668 5013 u220ud 0ud2 0.055604 0.003092 5131 u2duud d20u -0.058409 0.003412 5133 u2duud dudu -0.101791 0.010361 5134 u2duud uddu -0.074114 0.005493 5135 u2duuu dddu -0.106564 0.011356 5137 u2duud d02u 0.055631 0.003095 5142 u2duuu d20d -0.050419 0.002542 5144 u2duud duud -0.073119 0.005346 5150 u2duuu dudd -0.075785 0.005743 5151 u2duuu uddd -0.061099 0.003733 5529 u202ud 2ud0 0.056872 0.003234 5539 u202ud d20u -0.071959 0.005178 5541 u202ud dudu -0.125450 0.015738 5542 u202ud uddu -0.091333 0.008342 5543 u202uu dddu -0.131582 0.017314 5545 u202ud d02u 0.068552 0.004699 5550 u202uu d20d -0.062264 0.003877 5552 u202ud duud -0.090105 0.008119 5554 u202uu ddud -0.057094 0.003260 5558 u202uu dudd -0.093611 0.008763 5559 u202uu uddd -0.075453 0.005693 5562 u202uu d02d 0.059311 0.003518 5574 u202ud 0ud2 -0.054440 0.002964 5937 u2uudd 2ud0 0.066812 0.004464 5938 u2uudu 2dd0 -0.055403 0.003070 5947 u2uudd d20u -0.084572 0.007152 5949 u2uudd dudu -0.147445 0.021740 5950 u2uudd uddu -0.107356 0.011525 5951 u2uudu dddu -0.154568 0.023891 5953 u2uudd d02u 0.080567 0.006491 5958 u2uudu d20d -0.073074 0.005340 5960 u2uudd duud -0.105883 0.011211 5962 u2uudu ddud -0.066938 0.004481 5965 u2uudd uudd -0.056559 0.003199 5966 u2uudu dudd -0.109921 0.012083 5967 u2uudu uddd -0.088525 0.007837 5970 u2uudu d02d 0.069607 0.004845 5982 u2uudd 0ud2 -0.063947 0.004089 5983 u2uudu 0dd2 0.053020 0.002811 11497 u2uuud dddu 0.119716 0.014332 11499 u2uuud d20d 0.056695 0.003214 11500 u2uuud ddud 0.052065 0.002711 11502 u2uuud dudd 0.085206 0.007260 11503 u2uuud uddd 0.068773 0.004730 11504 u2uuuu dddd 0.099902 0.009980 11506 u2uuud d02d -0.054006 0.002917 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 0.056505 0.003193 1676 u22020 2du0 0.111536 0.012440 1680 u22020 2ud0 0.050470 0.002547 1685 u22020 ud20 0.061359 0.003765 1701 u22020 u20d -0.173196 0.029997 1705 u22020 udud -0.397389 0.157918 1707 u22020 uudd -0.086396 0.007464 1708 u22020 u02d 0.164642 0.027107 1713 u22020 ud02 -0.059047 0.003486 1716 u22020 0du2 -0.106595 0.011362 1719 u22020 0022 0.051243 0.002626 1829 u2du20 2du0 -0.088219 0.007783 1854 u2du20 u20d 0.137173 0.018817 1858 u2du20 udud 0.314668 0.099016 1860 u2du20 uudd 0.068346 0.004671 1861 u2du20 u02d -0.130400 0.017004 1869 u2du20 0du2 0.084382 0.007120 2113 u2ud20 udud -0.101487 0.010300 2234 u20220 2200 -0.055190 0.003046 2237 u20220 2du0 -0.108945 0.011869 2246 u20220 ud20 -0.059911 0.003589 2262 u20220 u20d 0.169357 0.028682 2266 u20220 udud 0.388603 0.151012 2268 u20220 uudd 0.084482 0.007137 2269 u20220 u02d -0.161049 0.025937 2274 u20220 ud02 0.057728 0.003333 2277 u20220 0du2 0.104217 0.010861 2280 u20220 0022 -0.050116 0.002512 3009 u220du d2u0 -0.110395 0.012187 3011 u220du u2d0 0.063693 0.004057 3114 u2dudu d2u0 0.087376 0.007635 3116 u2dudu u2d0 -0.050414 0.002542 3394 u202du d2u0 0.107994 0.011663 3396 u202du u2d0 -0.062311 0.003883 4494 u2uu20 2dd0 -0.082073 0.006736 4501 u2uu20 d20d -0.108345 0.011739 4502 u2uu20 ddud -0.240904 0.058035 4505 u2uu20 dudd -0.062344 0.003887 4506 u2uu20 uddd -0.208838 0.043613 4508 u2uu20 d02d 0.102999 0.010609 4512 u2uu20 0dd2 0.078483 0.006160 4967 u220ud d2u0 0.063605 0.004046 4971 u220uu d2d0 -0.051988 0.002703 5120 u2duud d2u0 -0.050507 0.002551 5528 u202ud d2u0 -0.062260 0.003876 5532 u202uu d2d0 0.050907 0.002592 5936 u2uudd d2u0 -0.073207 0.005359 5940 u2uudu d2d0 0.059781 0.003574 6979 u22002 udud 0.052781 0.002786 7540 u20202 udud -0.052031 0.002707 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409338.91 8184.0010766122.86 60 LUSCR2 22974.69 3672.00 796575.30 126.00 21524.07 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323797.34 17899.0011316094.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2890.61 0.08 SIGMA1 39034 302.07 0.01 CNTRCT 780 1932.31 0.06 SBDIAG 2 10886.29 0.31 PCG 2 716.87 0.02 SIGMA 24 14536.67 0.42 DIADNS 52 755.38 0.02 TRDNS2O 2 415.47 0.01 MKTG3 2 804.24 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34575.44 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Wed Jan 8 17:05:22 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Wed Jan 8 17:05:22 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe32 Taches=automolcas CurrDir=/home/yannick/calculs/Fe32 WorkDir=/work1/yannick/Fe32/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe32/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe32/molcas/Fe32.returncode --- Start Module: automolcas at Mon Dec 30 07:28:53 CET 2002 Input File: /home/yannick/calculs/Fe32/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link RELAX /work1/yannick/Fe32/molcas/Fe32.Relax Making symbolic link ONEREL /work1/yannick/Fe32/molcas/Fe32.OneRel Making symbolic link COMREL /work1/yannick/Fe32/molcas/Fe32.ComRel Making symbolic link BASINT /work1/yannick/Fe32/molcas/Fe32.BasInt Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link SYMINFO /work1/yannick/Fe32/molcas/Fe32.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe32/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe32/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe32/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe32/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe32/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe32/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe32/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe32/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe32/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe32/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe32/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe32/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Making symbolic link returncode /work1/yannick/Fe32/molcas/Fe32.returncode --- Start Module: seward at Mon Dec 30 07:28:53 CET 2002 Input File: yannick.temp_interpret.23599 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 07:28:53 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.1889725989 H23 -2.4500297442 -4.2435686800 0.1889725989 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.1889725989 O23 -1.4874033256 -2.5760744676 0.1889725989 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.188973 2.593000 0.000000 0.100000 4 H23 -2.450030 -4.243569 0.188973 -1.296500 -2.245600 0.100000 5 H23 -2.450030 4.243569 0.188973 -1.296500 2.245600 0.100000 6 O1 2.974618 0.000000 0.188973 1.574100 0.000000 0.100000 7 O23 -1.487403 -2.576074 0.188973 -0.787100 -1.363200 0.100000 8 O23 -1.487403 2.576074 0.188973 -0.787100 1.363200 0.100000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.365107 5.529807 0.000000 4 H23 5.365101 5.529801 8.487148 0.000000 5 H23 5.365101 5.529801 8.487148 8.487137 0.000000 6 O1 3.690819 3.926389 1.925442 6.887284 6.887284 0.000000 7 O23 3.690843 3.926412 6.887368 1.925406 6.887248 5.152261 8 O23 3.690843 3.926412 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.334504 9.473948 6.334554 5.609309 10 N12 4.157378 7.928509 6.334504 6.334554 9.473948 5.609309 11 N3 4.157432 7.928538 9.474012 6.334534 6.334534 7.848145 12 N45 7.928509 4.157378 6.614691 9.663534 6.614739 5.923897 13 N45 7.928509 4.157378 6.614691 6.614739 9.663534 5.923897 14 N6 7.928538 4.157432 9.663597 6.614721 6.614721 8.075988 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.848115 5.609399 0.000000 10 N12 5.609399 7.848115 5.847568 0.000000 11 N3 5.609309 5.609309 5.847684 5.847684 0.000000 12 N45 8.075958 5.923982 9.599808 11.240568 11.240628 0.000000 13 N45 5.923982 8.075958 11.240568 9.599808 11.240628 5.847568 14 N6 5.923896 5.923896 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.839093 2.926248 0.000000 4 H23 2.839090 2.926245 4.491206 0.000000 5 H23 2.839090 2.926245 4.491206 4.491200 0.000000 6 O1 1.953097 2.077756 1.018900 3.644594 3.644594 0.000000 7 O23 1.953110 2.077768 3.644639 1.018881 3.644575 2.726459 8 O23 1.953110 2.077768 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.352075 5.013398 3.352102 2.968319 10 N12 2.199990 4.195587 3.352075 3.352102 5.013398 2.968319 11 N3 2.200019 4.195602 5.013432 3.352091 3.352091 4.153060 12 N45 4.195587 2.199990 3.500344 5.113722 3.500369 3.134791 13 N45 4.195587 2.199990 3.500344 3.500369 5.113722 3.134791 14 N6 4.195602 2.200019 5.113756 3.500360 3.500360 4.273629 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.153044 2.968367 0.000000 10 N12 2.968367 4.153044 3.094400 0.000000 11 N3 2.968318 2.968318 3.094461 3.094461 0.000000 12 N45 4.273613 3.134837 5.080000 5.948253 5.948285 0.000000 13 N45 3.134837 4.273613 5.948253 5.080000 5.948285 3.094400 14 N6 3.134791 3.134791 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.70466001 au Total Nuclear Potential Energy 375.70466001 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992726 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.19 0.02 ONEEL_ 11 129.61 0.04 M1INT 336 0.13 0.00 DRV2EL 1 2206.41 0.72 SORT2 1 645.31 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 3045.08 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2206.40 k2 3.21 Seward 3045.08 Communication 0.00 Elapsed times: 1 k4 7519.41 k2 3.42 Seward 25073.35 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70850. AO_ShlQ_Proc 70680. AO_ShlQ_Skip 170. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Dec 30 08:10:42 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link RELAX /work1/yannick/Fe32/molcas/Fe32.Relax Making symbolic link EXTRACT /work1/yannick/Fe32/molcas/Fe32.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe32/molcas/Fe32.JobIph Making symbolic link VBWFN /work1/yannick/Fe32/molcas/Fe32.VbWfn Making symbolic link TRAINT /work1/yannick/Fe32/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe32/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe32/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe32/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe32/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe32/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe32/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe32/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe32/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe32/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe32/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe32/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe32/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe32/molcas/Fe32.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe32/molcas/Fe32.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe32/molcas/Fe32.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe32/molcas/Fe32.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe32/molcas/Fe32.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe32/molcas/Fe32.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe32/molcas/Fe32.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe32/molcas/Fe32.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe32/molcas/Fe32.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe32/molcas/Fe32.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe32/molcas/Fe32.GV.off Making symbolic link GV1.off /work1/yannick/Fe32/molcas/Fe32.GV1.off Existing file returncode --- Start Module: rasscf at Mon Dec 30 08:10:46 CET 2002 Input File: yannick.temp_interpret.2205 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 08:10:47 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Dec 30 07:29:01 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.18897 4 H23 -2.45003 -4.24357 0.18897 5 O1 2.97462 0.00000 0.18897 6 O23 -1.48740 -2.57607 0.18897 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.18897 12 O23 -1.48740 2.57607 0.18897 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.704660 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 9880 Number of determinants 12592 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 31 7 1 -303.60104652 0.00E+00 2 63 2 0.11E+00 0.20E-01 0.95 0.00 SX NO 14.52 No convergence in the CI section: MAXJT will be increased to 54 2 52 7 1 -303.59925299 0.18E-02 2 63 2 -0.88E-01 -0.89E-02 0.95 0.31 SX NO 7.85 3 1 7 1 -303.60257321 -0.33E-02 2 63 2 -0.17E-01 0.55E-02 0.95 1.30 QN YES 6.67 4 1 7 1 -303.60287071 -0.30E-03 2 63 2 0.27E-02 -0.48E-02 0.95 1.15 QN YES 6.77 5 3 6 1 -303.60291200 -0.41E-04 2 63 2 0.29E-02 -0.34E-02 0.95 1.71 LS YES 6.89 6 4 6 1 -303.60292215 -0.10E-04 2 63 2 0.31E-02 -0.49E-02 0.95 1.13 QN YES 6.94 7 7 6 1 -303.60292959 -0.74E-05 1 61 2 0.53E-03 0.56E-02 0.95 1.39 QN YES 6.53 8 5 5 1 -303.60293096 -0.14E-05 2 63 2 -0.31E-03 0.46E-02 0.95 1.23 QN YES 6.75 9 7 5 1 -303.60293124 -0.29E-06 2 63 2 -0.23E-03 0.22E-02 0.95 1.47 LS YES 6.75 10 7 5 1 -303.60293129 -0.48E-07 2 63 2 -0.20E-03 0.29E-02 0.95 1.25 QN YES 6.63 11 17 5 1 -303.60293136 -0.70E-07 5 37 2 -0.35E-04 0.18E-02 0.95 1.60 LS YES 7.00 12 9 5 1 -303.60293138 -0.16E-07 2 63 2 0.77E-04 -0.22E-02 0.95 1.24 QN YES 7.03 13 21 5 1 -303.60293140 -0.20E-07 2 63 2 0.62E-04 -0.50E-02 0.95 1.85 QN YES 7.26 14 26 5 1 -303.60293142 -0.20E-07 5 37 2 0.19E-04 -0.22E-02 0.95 1.15 QN YES 7.46 15 16 4 1 -303.60293143 -0.52E-08 2 63 2 -0.22E-04 -0.42E-02 0.95 1.69 QN YES 6.76 16 29 4 1 -303.60293143 -0.56E-08 5 100 1 -0.21E-04 -0.99E-03 0.95 1.08 QN YES 7.22 17 7 4 1 -303.60293143 -0.10E-08 5 103 1 -0.55E-05 -0.54E-03 0.95 2.18 QN NO 6.92 18 10 4 1 -303.60293143 -0.46E-09 5 37 2 -0.32E-05 -0.19E-02 0.95 2.10 QN YES 6.73 19 18 3 1 -303.60293143 -0.67E-09 5 103 1 0.64E-05 0.19E-04 0.95 1.00 QN YES 7.00 Convergence after 19 iterations 20 6 3 1 -303.60293143 -0.72E-10 5 103 1 0.24E-05 0.19E-04 0.95 1.00 QN YES 6.84 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.602931 conf/sym 111111 2222 Coeff Weight 366 22u200 2uu0 -0.11685 0.01365 372 22u200 u20u -0.11825 0.01398 375 22u200 duuu -0.08144 0.00663 379 22u200 u02u 0.11406 0.01301 384 22u200 0uu2 0.11504 0.01323 454 22udu0 2uu0 0.08369 0.00700 460 22udu0 u20u 0.08464 0.00716 463 22udu0 duuu 0.05916 0.00350 467 22udu0 u02u -0.08161 0.00666 472 22udu0 0uu2 -0.08236 0.00678 784 22u020 2uu0 0.12149 0.01476 790 22u020 u20u 0.12296 0.01512 793 22u020 duuu 0.08464 0.00716 797 22u020 u02u -0.11851 0.01405 802 22u020 0uu2 -0.11954 0.01429 1317 u2d20u 2uu0 -0.08130 0.00661 1321 u2d20u u20u -0.08221 0.00676 1323 u2d20u duuu -0.05733 0.00329 1327 u2d20u u02u 0.07934 0.00629 1332 u2d20u 0uu2 0.08007 0.00641 1541 u2uddu 2uu0 0.06812 0.00464 1545 u2uddu u20u 0.06893 0.00475 1551 u2uddu u02u -0.06649 0.00442 1556 u2uddu 0uu2 -0.06707 0.00450 1733 u2d02u 2uu0 0.08448 0.00714 1737 u2d02u u20u 0.08543 0.00730 1739 u2d02u duuu 0.05956 0.00355 1743 u2d02u u02u -0.08239 0.00679 1748 u2d02u 0uu2 -0.08315 0.00691 2025 22uuu0 2200 -0.12137 0.01473 2035 22uuu0 2020 0.11700 0.01369 2047 22uuu0 uddu 0.10695 0.01144 2057 22uuu0 duud 0.10667 0.01138 2067 22uuu0 0202 0.11943 0.01426 2072 22uuu0 0022 -0.11518 0.01327 2749 u2u20u 2200 -0.11801 0.01393 2756 u2u20u 2020 0.11383 0.01296 2773 u2u20u uddu 0.10401 0.01082 2783 u2u20u duud 0.10376 0.01077 2793 u2u20u 0202 0.11619 0.01350 2800 u2u20u 0022 -0.11214 0.01257 3113 u2duuu 2200 0.08440 0.00712 3114 u2duud 2uu0 -0.06790 0.00461 3120 u2duuu 2020 -0.08140 0.00663 3127 u2duud u20u -0.06872 0.00472 3137 u2duuu uddu -0.07434 0.00553 3139 u2duud u02u 0.06629 0.00439 3147 u2duuu duud -0.07426 0.00551 3157 u2duuu 0202 -0.08307 0.00690 3160 u2duud 0uu2 0.06686 0.00447 3164 u2duuu 0022 0.08017 0.00643 3374 u2udud 2uu0 0.07856 0.00617 3387 u2udud u20u 0.07951 0.00632 3390 u2udud duuu 0.05477 0.00300 3399 u2udud u02u -0.07667 0.00588 3420 u2udud 0uu2 -0.07734 0.00598 3946 u2uudd 2uu0 -0.05565 0.00310 3959 u2uudd u20u -0.05632 0.00317 3971 u2uudd u02u 0.05432 0.00295 3992 u2uudd 0uu2 0.05479 0.00300 4153 u2u02u 2200 0.12268 0.01505 4160 u2u02u 2020 -0.11826 0.01398 4177 u2u02u uddu -0.10806 0.01168 4187 u2u02u duud -0.10779 0.01162 4197 u2u02u 0202 -0.12071 0.01457 4204 u2u02u 0022 0.11642 0.01355 5233 02u202 2uu0 -0.11451 0.01311 5237 02u202 u20u -0.11588 0.01343 5239 02u202 duuu -0.07984 0.00637 5244 02u202 u02u 0.11184 0.01251 5251 02u202 0uu2 0.11280 0.01272 5541 02udu2 2uu0 0.08195 0.00672 5545 02udu2 u20u 0.08288 0.00687 5547 02udu2 duuu 0.05795 0.00336 5552 02udu2 u02u -0.07997 0.00639 5559 02udu2 0uu2 -0.08070 0.00651 6179 02u022 2uu0 0.11894 0.01415 6183 02u022 u20u 0.12036 0.01449 6185 02u022 duuu 0.08289 0.00687 6190 02u022 u02u -0.11609 0.01348 6197 02u022 0uu2 -0.11709 0.01371 6887 u2uuuu 2dd0 0.11570 0.01339 6908 u2uuuu d20d 0.11680 0.01364 6920 u2uuuu d02d -0.11266 0.01269 6933 u2uuuu 0dd2 -0.11390 0.01297 7663 02uuu2 2200 -0.11884 0.01412 7668 02uuu2 2020 0.11463 0.01314 7678 02uuu2 uddu 0.10478 0.01098 7688 02uuu2 duud 0.10451 0.01092 7700 02uuu2 0202 0.11700 0.01369 7710 02uuu2 0022 -0.11292 0.01275 Natural orbitals and occupation numbers for root 1 sym 1: 1.010768 1.999792 1.000145 0.979967 1.020051 0.989275 sym 2: 1.008205 1.018986 0.981015 0.991796 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 9880 Number of determinants 12592 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.60293143 RASSCF energy -303.60293143 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.148E-04 Max non-diagonal density matrix element 0.193E-04 Maximum BLB matrix element 0.244E-05 (orbital pair 5, 103 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.60293143 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8591 -4.5092 -3.2846 -3.2810 -2.9606 -2.9597 -1.5525 -1.5349 -0.9714 -0.9078 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0005 0.4296 -0.0004 -0.0001 -0.0005 -0.0017 0.0212 0.0029 -0.0333 -0.0018 2 FE1 1s -0.0008 0.7559 -0.0005 -0.0002 -0.0016 -0.0038 0.0446 0.0060 -0.0699 -0.0034 3 FE1 1s -0.0007 0.5147 -0.0021 -0.0003 0.0012 0.0006 0.0309 0.0040 -0.0585 -0.0027 4 FE1 1s 0.0020 0.0324 0.0081 -0.0012 -0.0024 -0.0064 -0.0669 -0.0069 0.0542 -0.0097 5 FE1 1s -0.0057 -0.0202 0.0391 0.0045 -0.0006 0.0023 0.0204 0.0104 -0.0822 0.0023 6 FE1 1s 0.0001 0.0007 0.0044 0.0002 -0.0012 -0.0016 0.0044 0.0016 0.0070 0.0054 7 FE1 2px 0.0000 0.0004 0.0001 -0.0001 -0.0909 0.0633 0.0008 -0.0053 -0.0008 0.0066 8 FE1 2px 0.0001 0.0026 0.0005 -0.0010 -0.6013 0.4184 0.0052 -0.0365 -0.0059 0.0463 9 FE1 2px 0.0001 0.0009 0.0003 0.0000 -0.3252 0.2273 0.0019 -0.0134 -0.0025 0.0215 10 FE1 2px -0.0003 -0.0014 -0.0001 -0.0044 -0.0050 0.0041 -0.0019 0.0153 0.0041 -0.0029 11 FE1 2px -0.0004 0.0022 0.0002 -0.0010 -0.0002 -0.0011 0.0015 -0.0024 -0.0034 -0.0132 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 -0.0629 -0.0901 -0.0056 -0.0007 0.0079 0.0005 13 FE1 2pz -0.0002 -0.0027 -0.0051 0.0002 -0.4164 -0.5963 -0.0386 -0.0050 0.0557 0.0037 14 FE1 2pz 0.0000 -0.0009 -0.0031 0.0002 -0.2294 -0.3297 -0.0160 -0.0019 0.0250 0.0019 15 FE1 2pz -0.0011 -0.0088 -0.0125 0.0003 -0.0022 -0.0015 0.0132 -0.0001 -0.0112 -0.0024 16 FE1 2pz 0.0003 0.0028 -0.0114 -0.0008 0.0024 0.0026 -0.0090 -0.0038 0.0178 -0.0049 17 FE1 3d0 0.0021 0.0344 0.0039 -0.0025 0.0028 -0.0179 -0.0024 0.0244 0.0464 -0.1197 18 FE1 3d0 0.0010 0.0190 0.0052 -0.0009 0.0010 -0.0081 0.0002 0.0102 0.0207 -0.0474 19 FE1 3d0 0.0018 0.0062 -0.0025 -0.0009 -0.0029 -0.0066 -0.0006 -0.0002 0.0195 0.0027 20 FE1 3d1+ -0.0001 -0.0014 -0.0002 0.0001 -0.0001 0.0012 0.0022 -0.0154 -0.0082 0.0512 21 FE1 3d1+ -0.0001 -0.0003 0.0000 0.0009 -0.0005 0.0011 0.0016 -0.0107 -0.0044 0.0216 22 FE1 3d1+ 0.0011 0.0032 -0.0003 0.0007 -0.0003 -0.0015 -0.0010 0.0043 -0.0043 -0.0186 23 FE1 3d2+ 0.0000 -0.0010 -0.0001 0.0002 0.0005 -0.0001 -0.0015 0.0099 0.0042 -0.0159 24 FE1 3d2+ -0.0003 -0.0008 0.0001 0.0001 0.0003 -0.0001 -0.0006 0.0068 0.0016 -0.0036 25 FE1 3d2+ 0.0012 -0.0011 -0.0009 -0.0031 -0.0004 0.0012 -0.0017 0.0031 0.0049 -0.0258 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0011 -0.0025 -0.0006 -0.0001 -0.0001 0.0001 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 -0.0021 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0009 -0.0001 0.0011 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0008 -0.0001 0.0004 0.0000 30 FE2 1s 0.4366 0.0003 0.0020 0.0001 -0.0004 -0.0006 0.0190 0.0027 -0.0505 -0.0086 31 FE2 1s 0.7799 0.0005 0.0032 0.0002 -0.0002 -0.0004 0.0409 0.0057 -0.1106 -0.0180 32 FE2 1s 0.5035 0.0011 0.0050 -0.0001 -0.0023 -0.0038 0.0305 0.0045 -0.0908 -0.0189 33 FE2 1s 0.0068 -0.0047 -0.0087 0.0007 0.0061 0.0110 -0.0992 -0.0147 0.2100 0.0330 34 FE2 1s 0.0016 0.0115 -0.0424 -0.0038 0.0009 -0.0019 -0.0033 -0.0086 0.0168 -0.0069 35 FE2 1s 0.0007 -0.0001 -0.0041 -0.0005 0.0006 0.0008 -0.0019 -0.0012 0.0090 -0.0014 36 FE2 2px 0.0000 -0.0001 0.0031 -0.1127 0.0001 -0.0001 0.0005 -0.0040 -0.0003 0.0058 37 FE2 2px 0.0000 -0.0006 0.0208 -0.7497 0.0008 -0.0009 0.0039 -0.0279 -0.0022 0.0415 38 FE2 2px 0.0000 -0.0003 0.0106 -0.3816 0.0005 -0.0005 0.0011 -0.0064 -0.0007 0.0081 39 FE2 2px 0.0000 0.0016 0.0007 0.0044 -0.0003 -0.0007 -0.0052 0.0311 0.0014 -0.0648 40 FE2 2px 0.0002 -0.0006 -0.0006 0.0018 -0.0001 0.0004 0.0004 -0.0009 0.0014 0.0144 41 FE2 2pz -0.0003 -0.0001 0.1125 0.0032 -0.0007 -0.0010 0.0045 0.0006 -0.0061 0.0005 42 FE2 2pz -0.0021 -0.0009 0.7482 0.0210 -0.0047 -0.0070 0.0320 0.0041 -0.0437 0.0036 43 FE2 2pz -0.0021 -0.0002 0.3839 0.0107 -0.0023 -0.0037 0.0097 0.0015 -0.0041 0.0046 44 FE2 2pz -0.0009 -0.0042 -0.0178 -0.0002 0.0052 0.0088 -0.0428 -0.0076 0.0229 -0.0187 45 FE2 2pz 0.0004 0.0020 -0.0122 -0.0012 -0.0004 -0.0008 -0.0022 -0.0025 -0.0267 -0.0177 46 FE2 3d0 0.0007 0.0029 -0.0007 -0.0001 0.0002 -0.0011 -0.0025 0.0011 0.0252 -0.0038 47 FE2 3d0 0.0008 0.0007 -0.0026 -0.0004 0.0027 0.0035 -0.0043 -0.0002 0.0205 -0.0009 48 FE2 3d0 -0.0064 -0.0011 -0.0031 0.0035 0.0012 0.0016 0.0024 0.0021 -0.0232 -0.0064 49 FE2 3d1+ 0.0000 0.0003 0.0000 0.0026 -0.0001 -0.0001 -0.0025 0.0191 0.0055 -0.0873 50 FE2 3d1+ 0.0002 0.0003 -0.0002 0.0021 -0.0005 0.0002 -0.0020 0.0161 0.0033 -0.0527 51 FE2 3d1+ 0.0006 0.0013 -0.0003 0.0030 0.0002 -0.0008 -0.0016 0.0038 0.0004 -0.0465 52 FE2 3d2+ 0.0001 0.0007 0.0001 0.0004 0.0002 -0.0005 -0.0014 0.0120 0.0007 -0.0372 53 FE2 3d2+ 0.0001 0.0005 -0.0001 0.0004 -0.0001 -0.0002 -0.0011 0.0096 -0.0001 -0.0218 54 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0014 -0.0004 0.0006 -0.0008 0.0056 0.0063 -0.0206 55 FE2 4f0 0.0002 0.0001 0.0001 0.0000 0.0001 0.0001 0.0005 0.0001 0.0000 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0014 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0009 0.0002 -0.0010 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0003 0.0000 59 H1 1s 0.0004 0.0025 0.0002 0.0000 0.0003 -0.0011 -0.0742 0.0856 -0.1389 0.1670 60 H1 1s 0.0001 0.0011 0.0014 0.0009 0.0003 -0.0016 -0.0016 0.0106 -0.0543 0.0736 61 H23 1s 0.0003 0.0001 0.0000 -0.0003 0.0000 0.0002 -0.1105 -0.1101 -0.2213 -0.2037 62 H23 1s 0.0007 -0.0023 0.0025 -0.0012 -0.0010 -0.0005 -0.0026 -0.0103 -0.0780 -0.0823 63 O1 1s -0.0002 0.0011 -0.0008 0.0013 0.0017 -0.0064 0.2971 -0.3215 -0.0106 0.0526 64 O1 1s 0.0000 -0.0039 0.0042 -0.0039 -0.0031 0.0057 -0.3485 0.3831 0.0211 -0.0846 65 O1 2px 0.0001 0.0042 -0.0012 0.0016 0.0016 -0.0071 -0.0155 0.0302 -0.2970 0.3624 66 O1 2px -0.0007 0.0052 -0.0031 0.0008 0.0006 -0.0050 -0.0046 0.0086 -0.2402 0.3005 67 O1 2px -0.0002 0.0029 -0.0005 -0.0007 0.0010 0.0002 -0.0224 0.0121 -0.0216 0.0525 68 O1 2pz -0.0005 -0.0025 -0.0016 0.0022 -0.0018 0.0051 0.0011 -0.0036 -0.0140 0.0350 69 O1 2pz -0.0001 -0.0024 -0.0024 0.0036 -0.0017 0.0037 0.0005 -0.0050 -0.0072 0.0233 70 O1 2pz 0.0022 0.0016 -0.0046 0.0020 -0.0002 -0.0017 -0.0009 -0.0002 0.0402 0.0217 71 O1 3d0 0.0001 -0.0001 -0.0001 -0.0004 -0.0006 -0.0001 0.0034 -0.0039 0.0066 -0.0085 72 O1 3d1+ 0.0003 -0.0004 0.0010 -0.0011 0.0006 -0.0014 0.0000 0.0001 0.0018 -0.0011 73 O1 3d2+ 0.0002 0.0004 0.0007 -0.0004 0.0001 0.0009 -0.0118 0.0128 -0.0081 0.0103 74 O23 1s -0.0004 -0.0029 -0.0020 -0.0013 -0.0078 -0.0027 0.4460 0.4247 -0.0023 -0.0525 75 O23 1s 0.0008 -0.0016 0.0083 0.0047 0.0059 -0.0005 -0.5216 -0.5053 0.0180 0.0972 76 O23 2px 0.0003 0.0017 0.0017 0.0004 0.0025 0.0015 0.0089 0.0221 0.2416 0.1165 77 O23 2px 0.0008 -0.0005 0.0035 -0.0014 0.0002 0.0019 0.0024 0.0051 0.1940 0.1067 78 O23 2px 0.0017 -0.0049 0.0004 -0.0035 0.0001 -0.0001 0.0143 0.0114 0.0231 0.0110 79 O23 2py 0.0004 0.0033 0.0029 0.0020 0.0064 0.0011 0.0184 0.0268 0.4042 0.4312 80 O23 2py 0.0017 -0.0002 0.0060 0.0015 0.0039 0.0000 0.0062 0.0068 0.3262 0.3588 81 O23 2py -0.0002 -0.0044 0.0023 0.0001 -0.0013 -0.0014 0.0331 0.0156 0.0182 0.0701 82 O23 2pz -0.0001 0.0123 -0.0016 -0.0027 0.0055 -0.0041 0.0033 0.0083 -0.0648 -0.0590 83 O23 2pz 0.0001 0.0092 -0.0033 -0.0048 0.0042 -0.0044 0.0023 0.0101 -0.0456 -0.0462 84 O23 2pz 0.0067 0.0103 -0.0108 -0.0061 -0.0018 -0.0054 -0.0010 -0.0044 0.0665 0.0086 85 O23 3d2- 0.0003 0.0005 0.0011 0.0000 0.0008 0.0011 -0.0156 -0.0143 -0.0104 -0.0123 86 O23 3d1- -0.0006 0.0005 -0.0017 -0.0014 0.0019 0.0003 0.0002 0.0001 -0.0028 -0.0017 87 O23 3d0 0.0001 0.0000 -0.0003 0.0005 -0.0002 -0.0009 0.0051 0.0049 0.0104 0.0112 88 O23 3d1+ -0.0003 0.0003 -0.0010 0.0000 0.0004 0.0007 -0.0002 -0.0002 -0.0018 -0.0005 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0008 -0.0014 0.0001 0.0089 0.0090 0.0068 0.0046 90 N12 1s 0.0001 0.0021 0.0001 -0.0001 -0.0018 -0.0009 -0.0018 -0.0001 0.0050 -0.0006 91 N12 2px -0.0001 -0.0017 -0.0001 0.0001 0.0012 0.0016 0.0026 -0.0002 -0.0101 0.0028 92 N12 2px -0.0002 -0.0025 -0.0011 0.0006 0.0023 0.0006 0.0036 -0.0087 -0.0038 0.0181 93 N12 2py -0.0002 -0.0029 -0.0002 0.0002 0.0023 0.0025 0.0048 -0.0014 -0.0179 0.0048 94 N12 2py 0.0007 -0.0026 -0.0025 -0.0009 0.0016 0.0016 0.0028 0.0011 -0.0044 -0.0017 95 N12 2pz -0.0001 -0.0014 -0.0002 0.0001 0.0018 0.0014 0.0044 -0.0005 -0.0149 0.0017 96 N12 2pz -0.0003 -0.0042 0.0009 -0.0001 0.0034 0.0044 0.0024 -0.0016 -0.0144 0.0085 97 N3 1s 0.0000 -0.0003 -0.0001 0.0001 0.0005 -0.0005 -0.0011 -0.0006 0.0043 0.0020 98 N3 2px -0.0001 -0.0019 -0.0002 0.0001 0.0004 -0.0006 -0.0020 -0.0014 0.0112 0.0035 99 N3 2px -0.0002 -0.0046 0.0008 -0.0001 0.0004 0.0027 -0.0002 -0.0026 0.0030 0.0061 100 N3 2pz 0.0002 0.0050 0.0004 -0.0003 -0.0004 -0.0009 0.0036 0.0036 -0.0208 -0.0102 101 N3 2pz 0.0004 0.0041 0.0009 0.0000 -0.0007 0.0012 0.0040 0.0051 -0.0243 -0.0147 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0001 0.0001 -0.0019 -0.0007 0.0247 0.0192 103 N45 2px 0.0001 -0.0002 0.0012 0.0007 -0.0001 0.0000 0.0030 0.0013 -0.0588 -0.0473 104 N45 2px -0.0023 0.0000 0.0027 0.0019 0.0006 -0.0002 0.0041 -0.0055 -0.0490 -0.0484 105 N45 2py 0.0001 -0.0005 0.0021 0.0014 -0.0001 0.0002 0.0053 0.0011 -0.1012 -0.0813 106 N45 2py -0.0035 -0.0004 0.0040 0.0027 -0.0001 0.0006 0.0052 0.0044 -0.0768 -0.0690 107 N45 2pz 0.0000 0.0003 -0.0016 -0.0012 0.0000 -0.0001 -0.0049 -0.0011 0.0828 0.0658 108 N45 2pz -0.0010 0.0016 -0.0028 0.0001 0.0000 -0.0007 0.0050 0.0002 0.0787 0.0775 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0001 0.0000 -0.0010 0.0004 0.0131 -0.0044 110 N6 2px 0.0000 0.0007 -0.0012 0.0014 0.0001 -0.0003 -0.0032 0.0009 0.0625 -0.0213 111 N6 2px 0.0016 0.0007 -0.0019 0.0014 -0.0001 -0.0005 -0.0030 -0.0011 0.0506 -0.0274 112 N6 2pz 0.0000 0.0004 -0.0008 0.0010 0.0000 -0.0002 -0.0025 0.0003 0.0441 -0.0145 113 N6 2pz -0.0001 0.0014 -0.0014 0.0022 0.0001 -0.0007 0.0010 0.0017 0.0418 -0.0186 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9001 -0.8363 -0.8119 -0.7852 -0.7681 -0.7363 -0.7113 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0108 1.9998 1.0001 1 FE1 1s -0.0315 -0.0039 -0.0434 0.0041 -0.0038 0.0077 0.0070 0.0012 0.0297 -0.0024 2 FE1 1s -0.0697 -0.0074 -0.0825 0.0072 -0.0072 0.0113 0.0115 0.0028 0.0546 -0.0042 3 FE1 1s -0.0436 -0.0101 -0.1141 0.0150 -0.0121 0.0275 0.0267 0.0028 0.0517 -0.0112 4 FE1 1s -0.0064 0.0177 0.0778 -0.0119 0.0253 0.1763 -0.0216 -0.0014 -0.1180 0.0374 5 FE1 1s 0.0121 -0.1577 -0.0901 0.0158 -0.0407 -0.4542 0.0411 -0.0470 0.1133 0.0195 6 FE1 1s -0.0712 -0.0097 0.0073 -0.0007 -0.0086 0.0515 0.0548 -0.0071 -0.0132 0.0054 7 FE1 2px 0.0002 0.0019 -0.0007 0.0095 0.0034 0.0006 -0.0049 -0.0010 -0.0041 0.0003 8 FE1 2px 0.0013 0.0135 -0.0047 0.0674 0.0240 0.0045 -0.0348 -0.0073 -0.0283 0.0024 9 FE1 2px -0.0003 0.0109 -0.0074 0.0326 0.0142 0.0116 -0.0412 0.0041 -0.0074 0.0012 10 FE1 2px 0.0058 -0.0422 0.0009 -0.0806 0.0210 0.0124 0.0030 -0.0002 0.0283 -0.0075 11 FE1 2px 0.0057 0.0406 0.0392 -0.0586 -0.0780 -0.0761 0.1965 -0.0222 -0.0374 -0.0017 12 FE1 2pz 0.0031 0.0001 -0.0036 0.0013 -0.0001 0.0086 0.0026 0.0003 0.0014 -0.0001 13 FE1 2pz 0.0218 0.0004 -0.0259 0.0095 -0.0008 0.0610 0.0181 0.0023 0.0087 -0.0009 14 FE1 2pz -0.0030 -0.0013 -0.0336 0.0095 -0.0016 0.0718 0.0227 -0.0001 0.0032 0.0017 15 FE1 2pz 0.1531 0.0012 0.0379 -0.0193 -0.0056 -0.3416 -0.0699 0.0020 0.0699 -0.0420 16 FE1 2pz 0.1122 0.0418 0.1024 -0.0175 0.0329 -0.1248 -0.1331 0.0182 0.0039 -0.0174 17 FE1 3d0 -0.0317 -0.0286 -0.0997 -0.1644 0.0956 -0.0044 -0.1559 0.0066 -0.7671 0.0651 18 FE1 3d0 -0.0233 -0.0130 -0.0348 -0.0666 0.0379 0.0078 -0.0571 -0.0038 -0.3143 0.0360 19 FE1 3d0 -0.1475 0.0311 0.0505 -0.0016 0.0445 0.2078 -0.0606 0.0169 -0.0770 0.0137 20 FE1 3d1+ 0.0050 0.0091 0.0124 0.0380 -0.0162 -0.0205 0.0533 0.3040 0.0301 0.0013 21 FE1 3d1+ 0.0021 0.0055 0.0120 0.0166 -0.0167 -0.0233 0.0614 0.0965 0.0029 0.0014 22 FE1 3d1+ -0.0060 0.0625 0.0075 -0.0178 -0.1260 -0.0670 0.2281 -0.0483 -0.0599 0.0049 23 FE1 3d2+ -0.0010 0.0033 -0.0097 -0.0371 0.0497 0.0086 -0.0201 -0.5514 0.0161 -0.0033 24 FE1 3d2+ 0.0004 0.0002 -0.0085 -0.0173 0.0455 0.0111 -0.0325 -0.1679 0.0135 -0.0014 25 FE1 3d2+ -0.0136 0.0865 -0.0347 -0.0136 -0.0291 0.0332 -0.0386 0.0448 0.0195 0.0017 26 FE1 4f0 0.0007 0.0001 0.0010 0.0001 -0.0003 0.0012 0.0013 -0.0002 0.0005 0.0004 27 FE1 4f1+ -0.0002 -0.0001 -0.0001 0.0004 -0.0001 0.0003 0.0000 0.0002 0.0004 0.0000 28 FE1 4f2+ 0.0001 -0.0001 0.0004 0.0014 -0.0016 -0.0002 -0.0014 -0.0004 -0.0005 0.0000 29 FE1 4f3+ 0.0008 0.0001 0.0007 0.0001 0.0001 0.0017 0.0005 -0.0001 -0.0003 0.0003 30 FE2 1s 0.0515 0.0025 0.0061 -0.0006 0.0018 0.0141 0.0025 0.0001 -0.0007 0.0006 31 FE2 1s 0.1081 0.0048 0.0188 -0.0015 0.0044 0.0291 0.0049 0.0004 -0.0008 0.0001 32 FE2 1s 0.1121 0.0082 -0.0061 -0.0007 0.0020 0.0387 0.0083 -0.0007 -0.0100 0.0064 33 FE2 1s -0.0978 -0.0482 -0.1592 0.0077 -0.0356 -0.2717 -0.0149 -0.0016 0.0618 -0.0410 34 FE2 1s 0.0151 0.1695 0.1428 -0.0200 0.0553 0.4385 -0.0662 0.0499 -0.0980 -0.0221 35 FE2 1s 0.0401 0.0107 0.0229 -0.0040 0.0047 -0.0608 -0.0502 0.0055 0.0122 -0.0040 36 FE2 2px 0.0001 0.0093 -0.0015 -0.0081 0.0000 0.0007 -0.0005 -0.0003 0.0010 0.0001 37 FE2 2px 0.0007 0.0673 -0.0107 -0.0588 0.0004 0.0050 -0.0035 -0.0019 0.0069 0.0005 38 FE2 2px -0.0009 0.0471 -0.0044 -0.0163 -0.0069 0.0038 -0.0073 0.0059 0.0026 0.0004 39 FE2 2px -0.0020 -0.0867 0.0204 0.1227 -0.0380 -0.0337 0.0536 -0.0174 -0.0310 0.0036 40 FE2 2px 0.0065 -0.2348 0.0116 0.0318 0.0892 0.0063 -0.0201 -0.0256 0.0109 -0.0078 41 FE2 2pz -0.0083 0.0004 0.0085 -0.0003 0.0008 0.0039 0.0006 0.0002 0.0019 -0.0007 42 FE2 2pz -0.0595 0.0026 0.0614 -0.0020 0.0057 0.0281 0.0044 0.0013 0.0138 -0.0051 43 FE2 2pz -0.0545 0.0001 0.0387 -0.0019 0.0039 0.0229 0.0043 -0.0018 -0.0003 0.0054 44 FE2 2pz 0.2849 0.0072 -0.1873 0.0002 -0.0224 -0.2320 -0.0312 0.0092 0.0328 -0.0427 45 FE2 2pz 0.1597 0.0330 -0.0400 -0.0026 -0.0063 0.0138 -0.0365 0.0100 -0.0042 -0.0061 46 FE2 3d0 0.0156 0.0018 0.0219 -0.0061 0.0089 0.0427 0.0035 0.2431 -0.0450 -0.8077 47 FE2 3d0 0.0115 0.0033 0.0167 -0.0039 0.0034 0.0059 -0.0052 0.0591 -0.0188 -0.1927 48 FE2 3d0 0.1376 -0.0314 0.0241 -0.0132 0.0240 -0.1583 0.0063 -0.0175 -0.0088 -0.0010 49 FE2 3d1+ -0.0096 0.0799 0.0063 0.0606 -0.0475 -0.0032 -0.0077 -0.1706 -0.0055 0.1498 50 FE2 3d1+ -0.0078 0.0886 0.0027 0.0304 -0.0443 -0.0015 -0.0072 -0.0299 -0.0053 0.0359 51 FE2 3d1+ -0.0060 0.2023 -0.0129 -0.0009 -0.1251 -0.0317 0.0686 0.0178 -0.0256 0.0018 52 FE2 3d2+ -0.0051 0.0677 0.0029 0.0663 0.0267 -0.0153 0.0315 -0.5734 -0.0140 -0.3844 53 FE2 3d2+ -0.0028 0.0687 -0.0009 0.0360 0.0117 -0.0118 0.0245 -0.1248 -0.0098 -0.0854 54 FE2 3d2+ -0.0161 0.0406 0.0113 0.0618 0.0508 0.0287 -0.0995 0.0501 0.0114 0.0143 55 FE2 4f0 0.0000 0.0009 0.0012 -0.0003 0.0001 0.0014 -0.0001 -0.0002 -0.0015 0.0010 56 FE2 4f1+ -0.0003 -0.0012 0.0002 -0.0003 0.0003 0.0002 0.0000 0.0003 0.0004 -0.0002 57 FE2 4f2+ -0.0006 -0.0007 0.0004 0.0014 0.0018 -0.0003 0.0010 0.0009 -0.0001 0.0006 58 FE2 4f3+ 0.0001 0.0000 -0.0013 0.0001 -0.0002 -0.0011 -0.0001 0.0000 0.0004 -0.0002 59 H1 1s -0.0248 0.0153 0.0021 0.0005 -0.0329 -0.0072 -0.0299 -0.0199 -0.0475 -0.0074 60 H1 1s -0.0260 -0.0679 0.0476 -0.0133 -0.0195 -0.0288 0.0530 -0.0427 -0.0383 -0.0058 61 H23 1s -0.0812 -0.0204 0.0210 -0.0293 0.0475 -0.0218 0.0036 0.0279 -0.0027 -0.0153 62 H23 1s -0.0757 0.0699 0.0534 -0.0090 0.0381 -0.0038 -0.0889 0.0463 0.0107 0.0003 63 O1 1s -0.0159 -0.0119 0.0133 0.0084 -0.0252 -0.0204 -0.0048 -0.0462 -0.0326 -0.0071 64 O1 1s 0.0240 -0.0368 -0.0018 -0.0189 0.0587 0.0082 0.0864 0.0766 0.0585 0.0146 65 O1 2px -0.0596 0.0238 0.0128 0.0074 -0.0714 -0.0238 -0.0513 -0.0500 -0.0922 -0.0174 66 O1 2px -0.0426 0.0520 -0.0118 0.0067 -0.0551 0.0018 -0.0719 -0.0574 -0.0887 -0.0191 67 O1 2px 0.0083 0.0986 -0.0494 0.0120 0.0040 0.0282 -0.1023 0.0000 -0.0176 0.0017 68 O1 2pz 0.1243 -0.0074 0.1606 -0.4428 0.0717 0.2636 -0.0096 -0.0172 0.0551 0.0134 69 O1 2pz 0.1042 0.0191 0.1214 -0.3672 0.0376 0.2111 0.0023 -0.0063 0.0389 0.0112 70 O1 2pz -0.1466 -0.1020 0.0542 -0.0072 0.1329 0.3343 -0.1116 0.0248 -0.0114 0.0076 71 O1 3d0 -0.0002 -0.0016 -0.0005 0.0030 0.0021 -0.0016 0.0026 0.0008 0.0037 0.0001 72 O1 3d1+ -0.0023 -0.0034 -0.0014 0.0009 0.0024 0.0016 -0.0019 0.0020 0.0001 0.0003 73 O1 3d2+ -0.0007 0.0005 -0.0005 -0.0004 -0.0012 -0.0004 -0.0012 -0.0022 -0.0043 -0.0003 74 O23 1s -0.0435 0.0092 0.0191 -0.0209 0.0300 -0.0309 -0.0257 0.0503 0.0238 -0.0058 75 O23 1s 0.0535 0.0429 -0.0200 0.0502 -0.0661 0.0702 -0.0343 -0.0868 0.0154 0.0107 76 O23 2px 0.0909 -0.1453 0.0191 0.0000 -0.6624 0.1225 -0.2735 -0.0944 -0.0155 -0.0258 77 O23 2px 0.0666 -0.0930 0.0260 0.0033 -0.5466 0.1022 -0.2569 -0.0940 0.0038 -0.0212 78 O23 2px -0.0277 0.2053 -0.0226 0.0403 -0.0930 0.0843 -0.2794 0.0601 0.0579 0.0116 79 O23 2py 0.1674 0.1234 -0.0727 0.0708 0.2684 -0.0126 0.1642 -0.0216 -0.0343 0.0494 80 O23 2py 0.1288 0.1254 -0.0341 0.0587 0.2181 -0.0384 0.1198 -0.0341 -0.0039 0.0509 81 O23 2py 0.0037 0.0039 0.0330 -0.0044 0.0268 -0.0271 0.0785 -0.0397 0.0166 0.0022 82 O23 2pz 0.2207 0.0679 0.4459 0.4205 0.0098 0.3614 0.1134 -0.0075 -0.2167 0.0805 83 O23 2pz 0.1919 0.0249 0.3414 0.3512 0.0251 0.3045 0.0787 -0.0147 -0.1832 0.0715 84 O23 2pz -0.3153 0.2331 0.1008 0.0118 -0.0888 0.5504 0.2180 0.0101 -0.1592 0.0188 85 O23 3d2- -0.0030 -0.0009 -0.0003 -0.0017 0.0037 -0.0004 0.0013 0.0029 -0.0030 -0.0004 86 O23 3d1- 0.0040 -0.0037 0.0024 0.0007 0.0008 -0.0006 -0.0035 0.0013 0.0025 -0.0009 87 O23 3d0 0.0011 0.0016 -0.0031 -0.0009 -0.0034 -0.0012 -0.0011 -0.0011 0.0042 0.0001 88 O23 3d1+ 0.0026 0.0007 0.0011 0.0005 0.0034 -0.0005 0.0015 0.0021 0.0009 -0.0003 89 O23 3d2+ 0.0016 0.0001 0.0001 0.0009 0.0004 -0.0001 0.0014 0.0000 0.0019 0.0006 90 N12 1s 0.0175 0.0014 0.0743 -0.0255 -0.0207 -0.1046 0.0325 -0.0047 -0.0111 -0.0020 91 N12 2px -0.0426 -0.0005 -0.1752 0.0575 0.0524 0.2512 -0.0805 0.0149 0.0342 0.0045 92 N12 2px -0.0515 -0.0077 -0.1681 0.0962 0.1090 0.2905 -0.2019 0.0436 0.0356 0.0036 93 N12 2py -0.0742 -0.0003 -0.3039 0.1129 0.0894 0.4374 -0.1473 0.0312 0.0560 0.0083 94 N12 2py -0.0914 0.0246 -0.2753 0.0923 0.0914 0.4364 -0.1606 0.0567 0.0351 0.0083 95 N12 2pz -0.0626 0.0001 -0.2503 0.0873 0.0788 0.3507 -0.1242 0.0229 0.0282 0.0083 96 N12 2pz -0.0571 -0.0170 -0.2977 0.1027 0.0803 0.4455 -0.1095 0.0431 0.0564 0.0112 97 N3 1s 0.0078 0.0050 0.0223 0.0089 0.0310 -0.0191 -0.0876 0.0068 0.0176 -0.0021 98 N3 2px 0.0213 0.0144 0.0593 0.0217 0.0829 -0.0521 -0.2368 0.0176 0.0370 -0.0046 99 N3 2px 0.0253 0.0144 0.0160 0.0388 0.0901 -0.0212 -0.2547 0.0432 0.0611 -0.0044 100 N3 2pz -0.0407 -0.0298 -0.1099 -0.0508 -0.1661 0.0934 0.4686 -0.0474 -0.0935 0.0107 101 N3 2pz -0.0419 -0.0208 -0.1386 -0.0535 -0.2087 0.1212 0.5909 -0.0830 -0.1078 0.0134 102 N45 1s -0.0831 -0.0734 0.0531 0.0019 0.0259 0.0208 0.0071 -0.0077 -0.0027 0.0017 103 N45 2px 0.2061 0.1818 -0.1302 0.0001 -0.0609 -0.0562 -0.0173 0.0201 0.0047 -0.0037 104 N45 2px 0.1783 0.3162 -0.1193 -0.0496 -0.1197 -0.0727 0.0035 0.0337 -0.0016 0.0014 105 N45 2py 0.3557 0.3277 -0.2269 -0.0150 -0.1118 -0.0945 -0.0352 0.0416 0.0115 -0.0020 106 N45 2py 0.2906 0.2727 -0.1654 0.0086 -0.0678 -0.1030 -0.0519 0.0480 0.0075 0.0002 107 N45 2pz -0.2870 -0.2712 0.1785 0.0118 0.0869 0.0719 0.0262 -0.0344 -0.0063 0.0087 108 N45 2pz -0.3232 -0.2937 0.2625 0.0021 0.1455 0.1250 0.0344 -0.0461 -0.0303 -0.0007 109 N6 1s -0.0464 0.0755 0.0207 -0.0060 -0.0180 0.0115 -0.0031 0.0068 -0.0032 0.0025 110 N6 2px -0.2293 0.3808 0.1002 -0.0318 -0.0879 0.0613 -0.0176 0.0423 -0.0145 0.0128 111 N6 2px -0.2026 0.4357 0.0719 -0.0302 -0.0998 0.0763 -0.0270 0.0644 -0.0127 0.0180 112 N6 2pz -0.1596 0.2733 0.0660 -0.0242 -0.0602 0.0396 -0.0123 0.0290 -0.0083 0.0109 113 N6 2pz -0.1760 0.2984 0.0997 -0.0274 -0.0777 0.0533 0.0080 0.0377 -0.0261 0.0109 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2037 -0.1736 -0.1657 -0.1406 -0.1295 -0.1051 -0.0906 Occ. No. 0.9800 1.0201 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0005 -0.0015 -0.0001 0.0054 0.0167 -0.0015 0.0007 0.0001 -0.0042 -0.0208 2 FE1 1s -0.0018 -0.0032 0.0005 0.0160 0.0352 -0.0024 0.0057 0.0001 -0.0107 -0.0468 3 FE1 1s 0.0020 -0.0036 -0.0040 -0.0058 0.0408 -0.0072 -0.0139 0.0014 -0.0027 -0.0416 4 FE1 1s -0.0118 0.0135 0.0138 -0.0283 -0.3793 0.0599 0.0890 -0.0694 -0.0032 0.6937 5 FE1 1s 0.0393 -0.0211 -0.0012 -1.9991 1.8964 -0.4194 0.2084 0.2588 3.0244 -0.7584 6 FE1 1s 0.0032 0.0017 -0.0039 -0.0841 -0.5517 0.0546 -1.1201 -0.1451 3.0345 -2.4637 7 FE1 2px 0.0011 0.0006 -0.0017 0.0001 0.0001 0.0017 -0.0001 -0.0019 -0.0004 0.0008 8 FE1 2px 0.0082 0.0047 -0.0123 0.0006 0.0007 0.0121 -0.0009 -0.0137 -0.0025 0.0057 9 FE1 2px -0.0012 -0.0012 0.0014 0.0010 -0.0042 -0.0104 -0.0020 0.0021 -0.0021 0.0087 10 FE1 2px 0.0056 -0.0297 0.0416 -0.0072 0.0548 0.2845 0.0022 -0.1155 -0.0073 -0.1033 11 FE1 2px 0.0114 0.0173 -0.0355 -0.0412 0.0322 0.2602 -0.3224 2.1976 -0.0208 -0.0882 12 FE1 2pz -0.0002 -0.0003 0.0002 -0.0011 0.0003 -0.0002 0.0030 0.0003 0.0028 -0.0001 13 FE1 2pz -0.0018 -0.0024 0.0017 -0.0078 0.0020 -0.0011 0.0220 0.0020 0.0201 -0.0007 14 FE1 2pz -0.0006 -0.0002 0.0010 -0.0083 -0.0162 0.0028 -0.0111 -0.0025 0.0005 0.0229 15 FE1 2pz 0.0194 -0.0028 -0.0196 0.0176 0.1859 -0.0372 0.1953 0.0708 0.1208 -0.3453 16 FE1 2pz -0.0063 0.0006 0.0037 0.6272 -0.6796 0.1624 -1.1050 -0.2091 -2.3164 1.7143 17 FE1 3d0 -0.0492 -0.0229 0.0451 -0.0004 0.0213 -0.0048 0.0249 0.0033 0.0142 -0.0306 18 FE1 3d0 -0.0185 -0.0046 0.0173 0.0131 0.0038 -0.0044 0.0105 0.0015 -0.0112 -0.0116 19 FE1 3d0 -0.0217 -0.0010 0.0203 0.1424 -0.1517 0.0591 0.0944 -0.0265 0.0599 0.0155 20 FE1 3d1+ -0.5430 -0.5422 0.3035 -0.0004 -0.0025 -0.0093 -0.0071 -0.0177 -0.0065 0.0049 21 FE1 3d1+ -0.1756 -0.1770 0.0912 -0.0001 -0.0029 -0.0191 -0.0058 0.0064 -0.0037 0.0037 22 FE1 3d1+ 0.0123 0.0562 -0.0926 0.0043 -0.0346 -0.0579 0.0968 -0.3552 0.0450 0.0984 23 FE1 3d2+ -0.2940 -0.2922 -0.5523 -0.0004 0.0030 0.0166 0.0055 -0.0010 0.0046 -0.0029 24 FE1 3d2+ -0.0899 -0.0960 -0.1626 -0.0014 0.0066 0.0065 -0.0001 -0.0105 -0.0005 -0.0141 25 FE1 3d2+ -0.0395 0.0044 0.0115 0.0052 -0.0463 0.1012 0.0104 0.1939 0.0304 0.1756 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0000 0.0001 -0.0001 -0.0005 -0.0005 27 FE1 4f1+ 0.0001 0.0003 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 28 FE1 4f2+ 0.0001 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0001 0.0002 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0001 30 FE2 1s -0.0003 0.0003 -0.0001 0.0188 0.0176 -0.0006 -0.0119 0.0014 -0.0243 -0.0382 31 FE2 1s -0.0002 0.0002 -0.0006 0.0466 0.0395 -0.0018 -0.0239 0.0035 -0.0558 -0.0898 32 FE2 1s -0.0027 0.0022 0.0011 0.0263 0.0397 0.0004 -0.0388 0.0019 -0.0534 -0.0760 33 FE2 1s 0.0218 -0.0120 -0.0140 -0.2829 -0.2011 0.0095 0.1427 -0.0273 0.3809 0.5151 34 FE2 1s -0.0422 0.0177 0.0054 1.6712 -1.4433 0.4015 -0.9823 -0.2926 -2.1487 2.8194 35 FE2 1s -0.0031 0.0005 0.0015 -0.4401 -0.3070 0.0338 1.3597 0.1470 -3.6880 0.9429 36 FE2 2px 0.0015 -0.0006 0.0008 -0.0002 0.0008 0.0041 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0108 -0.0044 0.0057 -0.0013 0.0056 0.0300 -0.0017 0.0000 0.0023 -0.0008 38 FE2 2px -0.0048 0.0059 -0.0033 -0.0018 0.0016 -0.0018 -0.0044 0.0122 0.0007 -0.0002 39 FE2 2px -0.0159 0.0187 -0.0397 0.0367 -0.0282 0.0774 0.0891 -0.2372 -0.0174 -0.0259 40 FE2 2px 0.0299 -0.0317 0.0373 -0.0516 -0.0856 -1.7436 0.0216 -1.1885 -0.0006 0.1093 41 FE2 2pz 0.0002 -0.0001 -0.0002 -0.0023 0.0022 -0.0003 -0.0010 -0.0003 0.0007 -0.0003 42 FE2 2pz 0.0015 -0.0008 -0.0018 -0.0168 0.0164 -0.0025 -0.0074 -0.0022 0.0049 -0.0022 43 FE2 2pz -0.0010 0.0009 0.0013 0.0322 0.0008 -0.0026 0.0131 0.0010 -0.0222 -0.0273 44 FE2 2pz 0.0124 -0.0034 -0.0163 -0.3480 0.0915 0.0342 -0.2659 0.0001 0.1523 0.2144 45 FE2 2pz -0.0091 0.0045 -0.0002 1.4387 -1.3313 0.1185 0.7763 0.0277 -1.6223 0.8932 46 FE2 3d0 0.1629 -0.1657 -0.2367 0.0173 -0.0183 0.0003 0.0190 0.0009 -0.0162 0.0141 47 FE2 3d0 0.0374 -0.0398 -0.0565 -0.0018 0.0003 -0.0003 0.0156 -0.0031 0.0036 0.0117 48 FE2 3d0 0.0244 -0.0067 0.0029 -0.1653 0.1266 -0.0409 -0.0430 0.1153 0.1916 -0.2112 49 FE2 3d1+ 0.6108 -0.6160 0.1661 0.0015 -0.0032 -0.0202 0.0026 -0.0214 -0.0031 0.0005 50 FE2 3d1+ 0.1250 -0.1333 0.0250 -0.0002 0.0021 0.0123 -0.0002 -0.0028 0.0000 -0.0062 51 FE2 3d1+ -0.0531 0.0708 -0.0769 -0.0224 -0.0084 -0.2716 0.0335 -0.2248 0.0307 0.0022 52 FE2 3d2+ -0.1069 0.1099 0.5740 0.0007 0.0006 0.0117 0.0011 -0.0032 0.0015 0.0090 53 FE2 3d2+ -0.0296 0.0341 0.1174 -0.0037 0.0051 0.0112 -0.0013 0.0075 0.0030 -0.0053 54 FE2 3d2+ -0.0278 -0.0008 -0.0045 0.0291 -0.0453 -0.1674 0.0096 -0.1540 -0.0266 0.0832 55 FE2 4f0 -0.0004 0.0003 0.0002 -0.0001 -0.0007 -0.0001 0.0006 -0.0001 -0.0001 0.0009 56 FE2 4f1+ -0.0005 0.0007 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0006 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 -0.0001 0.0001 0.0004 -0.0001 -0.0006 -0.0001 -0.0001 -0.0004 59 H1 1s 0.0254 -0.0031 -0.0069 -0.0067 -0.0201 -0.0011 0.0161 0.0097 0.0250 0.0277 60 H1 1s 0.0364 -0.0021 -0.0102 0.0396 0.0563 -0.0641 -0.0332 0.0075 -0.1016 -0.1098 61 H23 1s -0.0222 -0.0027 0.0007 -0.0153 -0.0356 0.0044 0.0295 -0.0069 0.0461 0.0633 62 H23 1s -0.0370 0.0005 0.0094 0.1076 0.0688 0.0376 -0.0020 -0.0097 -0.1908 -0.2651 63 O1 1s 0.0349 -0.0062 -0.0123 -0.0197 -0.0487 -0.0279 0.0252 0.0268 0.0334 0.0433 64 O1 1s -0.0461 0.0024 0.0294 0.0708 0.1559 0.1538 -0.0628 -0.1269 -0.1255 -0.1792 65 O1 2px 0.0546 -0.0156 -0.0102 0.0145 0.0280 0.0417 -0.0021 -0.0481 -0.0161 0.0031 66 O1 2px 0.0603 -0.0119 -0.0172 -0.0117 0.0328 0.0897 -0.0286 -0.0916 -0.0113 0.0198 67 O1 2px 0.0028 0.0052 -0.0045 -0.1336 -0.1891 0.3654 0.1139 -0.1241 0.3152 0.3424 68 O1 2pz 0.0238 -0.0330 0.1075 -0.0226 -0.0094 -0.0466 0.0368 -0.0418 0.0151 0.0332 69 O1 2pz 0.0160 -0.0301 0.1037 -0.0369 -0.0239 -0.0701 0.0532 -0.0481 0.0348 0.0710 70 O1 2pz -0.0076 -0.0398 0.0727 0.2516 -0.1550 -0.2279 -0.0122 -0.4852 -0.2176 0.0023 71 O1 3d0 -0.0023 -0.0005 -0.0005 -0.0005 -0.0008 -0.0035 -0.0017 0.0020 -0.0010 0.0004 72 O1 3d1+ -0.0007 -0.0019 0.0035 0.0011 -0.0011 0.0014 -0.0003 0.0009 -0.0005 0.0005 73 O1 3d2+ 0.0022 0.0005 -0.0014 0.0010 0.0024 0.0028 -0.0007 -0.0023 -0.0006 -0.0005 74 O23 1s -0.0327 0.0032 0.0099 -0.0378 -0.0856 0.0362 0.0517 -0.0217 0.0617 0.1033 75 O23 1s 0.0427 0.0031 -0.0254 0.1334 0.2516 -0.1764 -0.1817 0.1111 -0.2574 -0.3517 76 O23 2px -0.0699 -0.0091 0.0100 -0.0115 -0.0029 0.0807 0.0087 -0.0716 0.0050 -0.0231 77 O23 2px -0.0701 -0.0112 0.0039 0.0123 0.0034 0.0464 0.0273 -0.0477 -0.0087 -0.0670 78 O23 2px -0.0697 0.0085 -0.0001 0.2527 0.0522 0.5650 0.2076 -0.3265 -0.2284 -0.2112 79 O23 2py 0.0943 -0.0001 -0.0032 -0.0202 -0.0463 0.0114 0.0245 -0.0081 0.0304 0.0435 80 O23 2py 0.1001 0.0086 -0.0117 0.0292 -0.0406 0.0666 0.0971 -0.0596 0.0200 0.0026 81 O23 2py 0.0390 0.0084 -0.0143 0.2657 0.3703 -0.0151 -0.0245 0.0443 -0.5079 -1.2031 82 O23 2pz -0.0474 0.0460 -0.0801 -0.0457 -0.0072 0.0406 0.0694 0.0444 0.0434 0.0660 83 O23 2pz -0.0391 0.0396 -0.0799 -0.0768 -0.0228 0.0546 0.0889 0.0476 0.0773 0.1316 84 O23 2pz -0.0493 0.0563 -0.0557 0.4123 -0.1938 0.4957 -0.1358 0.3027 -0.3006 -0.0316 85 O23 3d2- -0.0008 0.0001 0.0013 0.0013 0.0032 -0.0039 -0.0021 0.0026 -0.0009 -0.0015 86 O23 3d1- -0.0010 -0.0025 0.0020 -0.0019 0.0022 0.0003 -0.0006 0.0002 -0.0002 -0.0006 87 O23 3d0 0.0026 0.0008 0.0004 -0.0007 -0.0004 0.0038 -0.0026 -0.0025 -0.0017 0.0017 88 O23 3d1+ 0.0010 0.0004 0.0022 -0.0013 0.0013 0.0013 0.0000 0.0025 0.0005 -0.0010 89 O23 3d2+ 0.0027 0.0021 0.0000 -0.0008 -0.0021 -0.0004 0.0012 0.0006 0.0006 -0.0005 90 N12 1s 0.0042 0.0031 -0.0084 0.0077 0.0268 0.0026 0.0259 -0.0045 0.0094 -0.0346 91 N12 2px -0.0180 -0.0158 0.0238 -0.0089 -0.0188 -0.0161 0.0050 0.0581 0.0128 0.0201 92 N12 2px -0.0198 -0.0274 0.0641 0.0078 0.0098 -0.0011 0.0685 -0.0247 0.0521 -0.0555 93 N12 2py -0.0177 -0.0116 0.0443 -0.0148 -0.0291 -0.0005 0.0244 -0.0388 0.0239 0.0586 94 N12 2py -0.0444 -0.0246 0.0617 0.0173 -0.0263 0.0186 0.1636 -0.1398 0.1291 0.1008 95 N12 2pz -0.0200 -0.0151 0.0340 -0.0048 -0.0346 0.0050 -0.0649 -0.0239 -0.0640 0.0997 96 N12 2pz -0.0262 -0.0282 0.0631 -0.0116 -0.0076 -0.0013 -0.0137 -0.0838 -0.0570 0.0871 97 N3 1s -0.0038 -0.0039 0.0085 0.0039 0.0113 -0.0076 0.0071 0.0093 0.0019 -0.0152 98 N3 2px -0.0067 -0.0060 0.0219 0.0062 0.0004 -0.0076 -0.0346 0.0013 -0.0315 0.0207 99 N3 2px -0.0230 -0.0217 0.0492 -0.0113 -0.0235 0.0110 -0.0932 -0.1539 -0.0954 0.0883 100 N3 2pz 0.0246 0.0241 -0.0546 -0.0094 -0.0182 0.0142 0.0056 0.0094 0.0017 0.0480 101 N3 2pz 0.0386 0.0455 -0.0988 -0.0237 -0.0044 0.0149 0.0493 0.0827 0.0435 0.0530 102 N45 1s 0.0085 -0.0077 0.0093 0.0478 0.0050 0.0156 0.0057 0.0049 -0.0326 -0.0421 103 N45 2px -0.0262 0.0252 -0.0254 -0.0183 -0.0405 -0.1118 0.0248 -0.0372 0.0168 0.0228 104 N45 2px -0.0416 0.0515 -0.0590 0.0276 -0.0788 -0.1333 0.1092 -0.0512 0.0000 -0.0496 105 N45 2py -0.0413 0.0377 -0.0458 -0.0315 -0.0478 0.0529 0.0401 0.0474 0.0616 0.1201 106 N45 2py -0.0450 0.0371 -0.0436 0.0667 -0.1185 0.1540 0.1611 0.1505 0.0697 0.2222 107 N45 2pz 0.0344 -0.0326 0.0376 0.1072 -0.0445 0.0025 0.0798 0.0257 -0.1222 -0.0468 108 N45 2pz 0.0568 -0.0524 0.0597 0.0616 0.0656 -0.0209 0.0011 0.1033 -0.2381 -0.2667 109 N6 1s -0.0098 0.0087 -0.0085 0.0242 -0.0009 -0.0164 0.0032 0.0008 -0.0178 -0.0196 110 N6 2px -0.0534 0.0485 -0.0481 0.0195 0.0261 -0.0120 -0.0243 0.0198 -0.0333 -0.0531 111 N6 2px -0.0775 0.0688 -0.0677 -0.0119 0.0605 0.0914 -0.0892 0.0505 -0.0533 -0.0666 112 N6 2pz -0.0389 0.0364 -0.0320 0.0546 -0.0255 -0.0005 0.0462 -0.0033 -0.0622 -0.0399 113 N6 2pz -0.0489 0.0518 -0.0523 0.0371 0.0108 0.0304 0.0436 -0.0019 -0.1080 -0.1456 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0819 -0.0576 -0.0483 -0.0378 -0.0318 -0.0144 -0.0063 0.0107 0.0169 0.0261 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0039 -0.0008 0.0014 -0.0008 -0.0065 -0.0073 0.0027 0.0214 0.0062 -0.0021 2 FE1 1s -0.0082 -0.0016 0.0050 0.0010 -0.0117 -0.0161 0.0049 0.0372 -0.0044 0.0088 3 FE1 1s -0.0101 -0.0022 -0.0048 -0.0136 -0.0235 -0.0156 0.0113 0.0894 0.0828 -0.0584 4 FE1 1s 0.1795 -0.0361 0.2985 0.1324 -0.3131 -0.2286 -0.6754 -0.3559 -1.9100 1.2958 5 FE1 1s 0.2022 0.1458 3.9527 -0.1902 2.7588 0.4302 -1.7431 -4.7890 2.0998 -1.8908 6 FE1 1s -0.3024 0.3166 2.0437 0.1776 0.4691 0.2622 -0.2363 -2.0392 0.1416 -0.3690 7 FE1 2px -0.0022 0.0010 0.0004 -0.0012 0.0007 0.0019 0.0009 -0.0004 -0.0010 -0.0014 8 FE1 2px -0.0158 0.0073 0.0026 -0.0085 0.0052 0.0141 0.0063 -0.0030 -0.0076 -0.0104 9 FE1 2px -0.0183 0.0028 0.0014 -0.0162 -0.0042 0.0003 -0.0032 -0.0121 0.0040 0.0074 10 FE1 2px 0.4678 -0.2731 -0.0174 0.3532 -0.0023 0.2609 0.0541 0.0250 -0.0557 -0.0542 11 FE1 2px 0.1504 1.2515 0.0298 0.0650 0.4169 0.5144 0.2773 0.7500 -0.7188 -0.8746 12 FE1 2pz 0.0006 -0.0009 -0.0003 0.0000 0.0014 -0.0032 -0.0043 0.0055 -0.0069 0.0012 13 FE1 2pz 0.0041 -0.0065 -0.0024 -0.0003 0.0103 -0.0231 -0.0310 0.0399 -0.0499 0.0084 14 FE1 2pz 0.0088 -0.0075 0.0029 0.0050 0.0437 -0.0133 -0.0269 -0.0084 0.0215 -0.0121 15 FE1 2pz -0.0950 0.0411 -0.2891 -0.1505 -0.2776 0.2261 0.8358 0.4675 0.0344 -0.1816 16 FE1 2pz 0.2347 -0.3191 -1.2917 -0.0852 -1.0524 -0.4948 0.0662 3.6791 -1.1676 1.2563 17 FE1 3d0 -0.0057 0.0022 0.0176 -0.0016 -0.0401 -0.0095 -0.0127 0.0968 0.0592 0.0151 18 FE1 3d0 -0.0033 0.0026 0.0310 -0.0017 -0.0352 -0.0135 -0.0699 0.0382 0.0108 0.0089 19 FE1 3d0 -0.0101 0.0277 -0.3775 0.2224 0.4341 0.0494 0.2366 -0.9115 0.5863 -0.0313 20 FE1 3d1+ 0.0127 -0.0323 0.0014 0.0016 0.0047 0.0680 -0.0009 -0.0129 -0.0042 0.0014 21 FE1 3d1+ -0.0132 0.0025 0.0009 -0.0069 0.0136 0.0439 -0.0004 -0.0004 -0.0017 -0.0024 22 FE1 3d1+ -0.1549 0.0173 -0.0136 0.1195 -0.2609 -0.1876 -0.1496 -0.1978 0.1269 0.3626 23 FE1 3d2+ -0.0081 0.0187 -0.0015 -0.0110 0.0140 0.0342 -0.0071 0.0251 -0.0067 -0.0145 24 FE1 3d2+ 0.0137 -0.0283 0.0021 -0.0160 0.0243 0.0277 0.0092 0.0261 -0.0073 -0.0306 25 FE1 3d2+ -0.2286 0.6423 -0.0356 0.3972 -0.2471 -0.0256 -0.1866 -0.1368 0.0330 0.4025 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0006 0.0009 0.0026 -0.0008 0.0003 0.0007 27 FE1 4f1+ 0.0003 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 28 FE1 4f2+ 0.0003 0.0003 0.0000 -0.0003 -0.0001 -0.0016 0.0001 -0.0004 0.0008 0.0003 29 FE1 4f3+ 0.0001 -0.0001 0.0005 0.0000 -0.0005 -0.0003 0.0005 -0.0009 -0.0012 0.0006 30 FE2 1s -0.0031 -0.0033 0.0035 0.0087 0.0543 0.0060 0.0711 0.0286 0.0364 0.0756 31 FE2 1s -0.0090 -0.0075 0.0019 0.0179 0.1210 0.0118 0.1404 0.0556 0.0701 0.1616 32 FE2 1s 0.0006 -0.0083 0.0322 0.0290 0.1415 0.0211 0.2562 0.1070 0.1402 0.2257 33 FE2 1s 0.0535 -0.0065 -0.1002 -0.0713 -0.4017 -0.3966 -2.7621 -1.0374 -1.6740 -1.3556 34 FE2 1s 0.3797 -0.3959 -3.6762 0.2578 -1.2967 -0.3690 3.5745 6.3404 0.3539 2.2291 35 FE2 1s -0.0777 -0.1804 -2.1930 -0.2223 -1.0567 -0.1384 0.1274 1.6319 -0.4055 0.1912 36 FE2 2px -0.0019 -0.0001 -0.0001 -0.0051 0.0037 0.0048 0.0012 0.0036 -0.0025 -0.0075 37 FE2 2px -0.0139 -0.0010 -0.0008 -0.0378 0.0273 0.0352 0.0088 0.0267 -0.0186 -0.0555 38 FE2 2px -0.0051 0.0060 -0.0014 0.0008 0.0159 0.0279 0.0044 0.0162 -0.0135 -0.0285 39 FE2 2px 0.2536 -0.3590 0.0196 0.0491 -0.3601 -0.5161 -0.1332 -0.4016 0.3348 0.6750 40 FE2 2px -1.2105 -0.3412 0.0936 -1.4610 0.5157 -0.5302 0.2583 0.0665 0.0227 -0.5626 41 FE2 2pz -0.0012 0.0012 -0.0018 -0.0019 -0.0111 0.0020 0.0027 -0.0012 0.0021 -0.0037 42 FE2 2pz -0.0092 0.0086 -0.0134 -0.0140 -0.0821 0.0151 0.0199 -0.0086 0.0152 -0.0275 43 FE2 2pz -0.0096 0.0054 0.0003 -0.0018 -0.0183 0.0033 -0.0211 -0.0420 0.0038 0.0024 44 FE2 2pz 0.1705 -0.1489 0.0443 0.1025 0.8395 -0.1708 0.2238 0.9889 -0.4130 0.4686 45 FE2 2pz -0.1296 -0.0776 -3.0776 -0.3217 -2.0436 0.1168 1.8062 2.2795 -0.3381 0.3599 46 FE2 3d0 0.0047 0.0035 0.0738 0.0040 -0.0139 0.0012 -0.0115 -0.0024 0.0321 -0.0013 47 FE2 3d0 -0.0008 0.0081 0.0353 0.0048 -0.0727 -0.0100 -0.0459 0.0000 -0.0386 0.0132 48 FE2 3d0 0.0224 -0.1631 -0.5544 -0.3053 0.9115 0.2303 1.2490 0.8482 -0.1633 -0.2262 49 FE2 3d1+ 0.0089 0.0448 -0.0017 0.0063 -0.0001 -0.0083 -0.0036 -0.0034 0.0035 0.0175 50 FE2 3d1+ 0.0330 -0.0058 -0.0041 0.0078 0.0027 0.0116 -0.0002 0.0040 -0.0023 -0.0184 51 FE2 3d1+ -0.1232 -0.3202 0.0597 -0.2428 -0.0500 -0.1255 0.1059 0.0186 -0.0391 -0.1609 52 FE2 3d2+ -0.0527 -0.0228 0.0056 -0.0099 0.0005 -0.0087 0.0052 -0.0007 -0.0041 -0.0003 53 FE2 3d2+ 0.0107 -0.0298 0.0049 -0.0042 -0.0006 0.0096 0.0094 0.0081 -0.0066 -0.0162 54 FE2 3d2+ -0.2762 0.3466 -0.0688 0.0884 0.0529 -0.1747 -0.1196 -0.1105 0.1668 0.1749 55 FE2 4f0 0.0009 0.0002 0.0019 0.0005 -0.0003 -0.0003 -0.0015 -0.0003 -0.0011 0.0001 56 FE2 4f1+ 0.0012 0.0003 0.0001 -0.0022 0.0010 0.0006 0.0000 0.0003 -0.0001 0.0000 57 FE2 4f2+ -0.0013 -0.0010 0.0005 -0.0016 0.0006 0.0005 -0.0001 0.0002 0.0002 -0.0002 58 FE2 4f3+ 0.0002 0.0002 -0.0013 0.0004 -0.0002 -0.0001 -0.0003 -0.0003 -0.0006 0.0009 59 H1 1s 0.0234 -0.0521 -0.0173 -0.0005 0.0081 0.0122 -0.0504 -0.0255 -0.0586 0.0180 60 H1 1s -0.2552 0.3371 0.0473 -0.1481 0.0861 -0.1308 -0.1803 0.0226 -0.2832 -0.1344 61 H23 1s 0.0019 0.0383 -0.0317 0.0041 0.0546 -0.0481 -0.0599 -0.0278 -0.1297 -0.0274 62 H23 1s 0.1530 -0.3008 0.0667 0.1176 -0.2356 0.0312 -0.5041 -0.1660 -0.4490 -0.1133 63 O1 1s 0.0403 -0.0473 -0.0025 0.0256 -0.0120 -0.0116 -0.0604 -0.0208 -0.0048 0.0169 64 O1 1s -0.0579 0.0400 0.0303 -0.0609 0.0251 0.0576 0.1665 0.0813 0.0176 -0.0472 65 O1 2px -0.0564 0.1296 0.0333 -0.0003 -0.0444 -0.0533 0.0004 0.0190 0.0420 -0.0853 66 O1 2px -0.0085 0.1282 0.0370 0.0301 -0.0216 -0.0792 0.0719 0.0328 0.1381 -0.1446 67 O1 2px 1.2459 -1.8736 -0.2160 0.6304 0.0369 0.3953 -0.4822 -0.4609 -0.2023 1.1290 68 O1 2pz 0.0207 0.0109 0.0549 0.0610 -0.0851 0.0316 -0.0004 0.0026 -0.0778 -0.0119 69 O1 2pz 0.0210 0.0101 0.0796 0.0713 -0.1952 0.0349 0.0090 0.0025 -0.1228 0.0302 70 O1 2pz -0.3017 -0.2780 -0.4109 -0.3935 0.4443 -0.7487 -0.4403 -0.6423 0.9969 -0.1385 71 O1 3d0 0.0022 0.0009 0.0007 0.0023 -0.0015 -0.0028 0.0000 -0.0022 0.0037 0.0021 72 O1 3d1+ 0.0005 -0.0013 -0.0007 -0.0003 0.0008 -0.0031 -0.0075 -0.0052 0.0021 -0.0049 73 O1 3d2+ -0.0014 0.0021 -0.0012 -0.0029 0.0013 -0.0014 -0.0038 -0.0021 -0.0099 -0.0031 74 O23 1s -0.0035 0.0376 0.0018 -0.0246 0.0423 -0.0151 -0.0739 0.0051 -0.0652 -0.0818 75 O23 1s -0.0686 -0.0036 0.0530 0.0735 -0.1368 0.0354 0.2002 -0.0112 0.1890 0.3739 76 O23 2px 0.0828 0.0147 -0.0281 -0.0804 0.1240 -0.0590 0.0893 0.0323 -0.0969 -0.0799 77 O23 2px 0.1085 0.0137 -0.0253 -0.1192 0.1519 -0.1036 0.0942 0.0534 -0.2288 -0.1595 78 O23 2px 0.0853 -0.1392 -0.0278 1.3771 -1.8151 0.4642 -0.8830 -0.9323 1.3332 1.6770 79 O23 2py -0.0880 0.1099 -0.0538 0.0658 0.1021 -0.0612 0.0289 -0.0087 -0.0676 0.1399 80 O23 2py -0.0724 0.1256 -0.0490 0.1119 0.0105 -0.1120 -0.0535 -0.0483 -0.2154 0.2475 81 O23 2py 0.7903 -1.6745 0.3358 -0.3119 -1.2113 0.6907 0.3278 0.0423 0.8903 -1.0430 82 O23 2pz -0.0060 0.0023 0.1104 -0.0957 -0.1446 -0.0439 -0.0151 -0.0011 -0.0977 -0.0389 83 O23 2pz 0.0046 0.0179 0.1562 -0.1448 -0.2913 -0.0335 0.0232 0.0185 -0.1714 -0.0404 84 O23 2pz 0.2314 0.3476 -0.8637 1.3382 0.6035 0.3154 -0.8059 -0.5035 0.8319 -0.6026 85 O23 3d2- 0.0021 -0.0044 -0.0023 0.0025 -0.0014 -0.0026 -0.0079 -0.0063 -0.0135 -0.0005 86 O23 3d1- -0.0017 -0.0034 0.0021 0.0006 -0.0026 -0.0020 0.0148 0.0036 -0.0010 0.0124 87 O23 3d0 -0.0020 -0.0004 0.0022 -0.0021 0.0007 0.0049 0.0012 -0.0006 0.0032 -0.0022 88 O23 3d1+ 0.0039 0.0038 0.0003 -0.0044 -0.0003 0.0058 0.0053 0.0047 0.0008 0.0074 89 O23 3d2+ 0.0024 -0.0029 0.0014 -0.0008 0.0002 -0.0021 0.0058 0.0036 0.0082 -0.0006 90 N12 1s -0.0087 -0.0003 0.0044 0.0018 -0.0134 -0.0042 0.0005 0.0347 -0.0638 0.0218 91 N12 2px 0.0480 -0.0271 -0.0121 -0.0185 -0.0185 -0.2304 -0.0077 -0.0745 0.1346 0.0401 92 N12 2px 0.2330 -0.2822 -0.0865 -0.0495 0.0146 -0.6183 0.1031 -0.2210 0.4063 0.0785 93 N12 2py -0.0100 0.0023 -0.0217 0.0294 0.0375 0.1689 -0.0861 0.0167 0.1025 0.0081 94 N12 2py -0.1024 0.1488 -0.1703 0.2022 0.0479 0.5094 -0.1951 -0.0166 0.3226 0.2094 95 N12 2pz 0.0312 -0.0278 0.0242 -0.0106 0.0026 -0.0229 0.1514 -0.2651 -0.0356 -0.0654 96 N12 2pz 0.0642 -0.0829 0.0981 -0.0544 -0.0558 -0.0532 0.3821 -0.7048 -0.1093 -0.3186 97 N3 1s -0.0005 0.0012 0.0021 -0.0020 -0.0094 -0.0096 -0.0019 0.0119 -0.0259 0.0197 98 N3 2px -0.0081 0.0158 0.0109 0.0048 -0.0081 0.0867 0.0217 -0.1018 0.0077 0.0597 99 N3 2px 0.0087 0.0100 0.0796 0.0555 -0.0817 0.2355 -0.0363 -0.3002 0.0531 0.2185 100 N3 2pz -0.0049 0.0344 -0.0016 -0.0019 0.0308 0.0716 0.0317 -0.0934 0.0223 -0.0412 101 N3 2pz -0.0465 0.1268 0.0244 -0.0082 0.0096 0.1906 0.0496 -0.2215 0.0539 -0.1184 102 N45 1s -0.0057 -0.0132 -0.0020 0.0024 0.0765 0.0008 -0.0067 -0.0047 -0.0093 0.0140 103 N45 2px 0.2204 0.1302 0.0352 0.2240 -0.0769 -0.0247 0.0154 0.0214 -0.0254 -0.1278 104 N45 2px 0.7539 0.2417 0.0939 0.6356 -0.1990 -0.0545 0.1132 0.0308 -0.0987 -0.4747 105 N45 2py -0.1248 -0.1076 0.0967 0.0379 -0.1049 -0.0102 -0.0268 0.0043 -0.0237 -0.1154 106 N45 2py -0.4719 -0.2212 0.1961 0.0495 -0.1693 -0.0677 -0.0926 -0.1242 -0.0187 -0.2858 107 N45 2pz -0.0862 -0.0716 0.2538 0.1329 0.2209 -0.0394 0.0500 0.0433 0.0355 -0.0166 108 N45 2pz -0.1899 -0.3008 0.6304 0.4207 1.4591 -0.0411 0.5708 0.4966 0.1066 -0.3196 109 N6 1s 0.0012 0.0054 -0.0002 0.0137 0.0265 -0.0108 -0.0102 -0.0144 0.0013 0.0406 110 N6 2px -0.0217 -0.0347 -0.0451 0.1821 0.0378 -0.0312 0.0441 -0.0051 0.0077 0.0430 111 N6 2px -0.0415 -0.0707 -0.1047 0.6158 0.0003 -0.2081 0.0695 -0.0443 0.0909 0.3555 112 N6 2pz 0.1074 0.0564 0.1173 -0.0976 0.0805 0.0300 -0.0404 -0.0109 0.0463 0.1084 113 N6 2pz 0.3104 0.1247 0.3006 -0.3378 0.4911 0.0631 0.0154 0.0487 0.1855 0.4735 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0527 0.0743 0.0926 0.1055 0.1269 0.1569 0.1662 0.1971 0.2050 0.2185 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0270 -0.0017 0.0471 -0.0118 -0.0768 -0.0566 0.0224 0.0048 -0.0090 -0.0062 2 FE1 1s -0.0508 -0.0039 0.0917 -0.0127 -0.1581 -0.0841 0.0365 0.0143 -0.0058 -0.0103 3 FE1 1s -0.0958 -0.0055 0.1619 -0.0884 -0.2241 -0.3160 0.1111 -0.0051 -0.0795 -0.0293 4 FE1 1s 0.8202 0.4628 -1.3180 1.6960 -0.3164 3.3907 -1.1452 -0.0291 0.0284 0.1049 5 FE1 1s -1.8237 4.1614 -5.2475 6.2097 -3.5977 -7.4131 1.7936 5.5129 1.8325 -1.8857 6 FE1 1s -0.2242 0.4809 -0.5030 0.6864 -0.1705 -0.4884 0.1897 0.2916 0.2720 -0.0790 7 FE1 2px 0.0023 0.0040 0.0030 0.0019 -0.0001 -0.0046 -0.0122 -0.0095 0.0035 -0.0002 8 FE1 2px 0.0169 0.0290 0.0218 0.0138 -0.0008 -0.0337 -0.0887 -0.0692 0.0256 -0.0013 9 FE1 2px 0.0210 0.0259 0.0334 0.0196 0.0035 -0.0224 -0.0654 -0.0642 0.0319 -0.0155 10 FE1 2px -0.3096 -0.6982 -0.7048 -0.2562 -0.1323 0.2149 0.8306 0.9143 -0.6085 0.2076 11 FE1 2px -0.7441 0.6184 -0.8332 -0.4837 -0.2483 -0.2683 -0.9224 -0.0750 0.1271 -0.6633 12 FE1 2pz -0.0011 -0.0004 0.0026 -0.0028 0.0020 -0.0126 0.0059 0.0005 0.0026 -0.0002 13 FE1 2pz -0.0082 -0.0027 0.0186 -0.0206 0.0146 -0.0917 0.0429 0.0036 0.0190 -0.0017 14 FE1 2pz -0.0234 0.0157 -0.0008 0.0121 -0.0102 -0.0977 0.0413 0.0217 0.0523 -0.0060 15 FE1 2pz 0.2570 -0.5932 0.1349 -0.9615 1.5604 1.2395 -0.6493 -0.3627 -0.9570 0.2090 16 FE1 2pz 0.8601 -1.4058 1.4822 -1.8899 0.7224 1.6429 -0.4678 -1.3212 -0.7971 0.3673 17 FE1 3d0 -0.0051 0.0192 -0.0171 0.0364 -0.0666 0.0269 -0.0069 -0.0267 -0.0866 -0.0077 18 FE1 3d0 0.0062 0.0487 -0.0612 0.0713 -0.0454 0.0231 -0.0021 -0.0524 -0.1164 -0.0031 19 FE1 3d0 -0.3002 -0.1198 0.7465 -0.1057 -0.5308 -0.2998 0.3078 1.0399 3.2909 0.0268 20 FE1 3d1+ 0.0221 0.0059 0.0003 -0.0081 0.0012 -0.0239 -0.0487 -0.0191 0.0021 -0.0380 21 FE1 3d1+ 0.0230 0.0189 -0.0056 -0.0275 -0.0047 -0.0007 0.0210 0.0313 -0.0301 -0.0249 22 FE1 3d1+ -0.2512 -0.1834 0.0344 0.1259 0.0898 0.1347 0.1195 0.0373 0.0321 -0.2885 23 FE1 3d2+ 0.0100 0.0215 0.0012 -0.0016 -0.0006 0.0067 0.0260 0.0407 -0.0258 0.0082 24 FE1 3d2+ 0.0270 0.0166 0.0014 0.0086 -0.0015 -0.0214 -0.0145 0.0192 -0.0143 0.0565 25 FE1 3d2+ -0.5397 -0.2362 -0.0366 -0.0210 0.0650 0.1004 -0.2317 -0.3231 0.4312 -0.2709 26 FE1 4f0 -0.0010 0.0010 0.0002 0.0013 -0.0021 0.0003 0.0005 0.0012 0.0017 -0.0001 27 FE1 4f1+ -0.0020 0.0006 0.0006 0.0006 0.0012 0.0005 -0.0001 0.0000 -0.0005 -0.0025 28 FE1 4f2+ 0.0014 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0007 0.0014 -0.0004 0.0020 29 FE1 4f3+ -0.0001 -0.0004 0.0007 0.0004 -0.0020 0.0014 -0.0008 -0.0003 -0.0010 0.0000 30 FE2 1s -0.0040 0.0147 -0.0109 0.0316 -0.0121 0.0166 0.0000 -0.0167 -0.0039 0.0046 31 FE2 1s -0.0103 0.0300 -0.0233 0.0721 -0.0379 0.0478 -0.0082 -0.0353 -0.0198 0.0106 32 FE2 1s -0.0050 0.0509 -0.0342 0.0759 0.0198 -0.0080 0.0396 -0.0554 0.0408 0.0117 33 FE2 1s 0.0481 -0.1927 0.1612 0.0163 -1.4168 1.4648 -0.9748 0.0610 -1.9134 -0.1187 34 FE2 1s 1.0684 -4.2609 6.0729 -6.8850 3.4762 5.3641 -1.0237 -5.2420 -1.0227 1.8246 35 FE2 1s 0.3745 -0.4782 0.3493 -0.7099 0.5336 0.4212 -0.1044 -0.4793 -0.3621 0.1076 36 FE2 2px 0.0003 -0.0118 0.0036 0.0156 0.0017 -0.0010 0.0001 -0.0044 0.0000 -0.0048 37 FE2 2px 0.0024 -0.0875 0.0268 0.1152 0.0124 -0.0075 0.0008 -0.0323 0.0000 -0.0352 38 FE2 2px -0.0153 -0.0556 0.0181 0.0603 0.0138 -0.0037 -0.0081 -0.0131 -0.0017 -0.0464 39 FE2 2px 0.3976 1.3078 -0.0555 -1.2212 -0.1823 0.1294 0.0968 0.1730 0.0734 0.8358 40 FE2 2px 0.9430 0.0096 0.3630 0.3843 -0.0584 0.3347 0.9175 0.1534 -0.0310 0.1827 41 FE2 2pz -0.0010 0.0003 0.0006 0.0043 -0.0136 0.0077 -0.0054 0.0071 -0.0005 -0.0022 42 FE2 2pz -0.0076 0.0018 0.0045 0.0314 -0.1005 0.0573 -0.0403 0.0526 -0.0040 -0.0167 43 FE2 2pz -0.0072 0.0352 -0.0336 0.0690 -0.0689 0.0182 -0.0080 0.0210 0.0108 -0.0075 44 FE2 2pz 0.2423 -0.6105 0.5104 -1.1494 1.2675 0.4596 -0.1613 -1.0816 -1.4718 0.2753 45 FE2 2pz 0.5626 -1.3889 1.6326 -2.1940 1.3061 1.5588 -0.3564 -1.4579 -0.4921 0.4781 46 FE2 3d0 -0.0046 0.0214 -0.0091 0.0265 -0.0389 0.0004 0.0140 -0.0395 -0.0309 0.0005 47 FE2 3d0 0.0192 0.0226 -0.0174 0.0288 -0.0191 0.0526 -0.0040 -0.0372 -0.0359 0.0030 48 FE2 3d0 -0.0375 -1.0463 0.4475 -1.3714 1.3230 -0.2893 -0.6325 1.0974 -0.4019 -0.0806 49 FE2 3d1+ -0.0126 0.0125 -0.0232 -0.0338 -0.0145 0.0084 0.0037 -0.0455 0.0293 0.0164 50 FE2 3d1+ -0.0029 -0.0437 0.0247 0.0413 0.0043 0.0091 0.0041 -0.0439 0.0251 -0.0067 51 FE2 3d1+ 0.3578 0.2901 -0.0615 0.1298 0.0416 -0.3878 -0.3825 1.1902 -0.7098 0.6572 52 FE2 3d2+ 0.0028 0.0262 -0.0070 -0.0022 0.0059 -0.0273 -0.0432 0.0621 -0.0545 -0.0228 53 FE2 3d2+ 0.0177 0.0043 0.0155 0.0276 0.0166 -0.0297 -0.0459 0.0406 -0.0218 0.0326 54 FE2 3d2+ -0.0869 -0.4133 0.0925 -0.1736 -0.2303 0.7494 1.2800 -1.4229 1.1226 0.4373 55 FE2 4f0 0.0005 0.0004 -0.0005 0.0012 0.0003 -0.0002 0.0006 -0.0001 0.0014 0.0003 56 FE2 4f1+ 0.0001 -0.0001 0.0015 0.0015 0.0009 0.0002 0.0001 0.0001 -0.0006 -0.0037 57 FE2 4f2+ 0.0000 -0.0009 0.0012 0.0010 0.0005 0.0005 0.0001 -0.0011 0.0005 -0.0028 58 FE2 4f3+ 0.0003 0.0009 -0.0004 0.0021 -0.0022 0.0016 -0.0010 0.0005 -0.0011 -0.0003 59 H1 1s -0.0060 0.0052 0.0122 -0.0237 0.0942 -0.0089 0.0275 0.0345 0.0186 -0.1456 60 H1 1s 0.0392 0.0314 -0.0145 -0.2352 0.8846 -0.1008 0.5299 0.1981 0.1905 -2.0238 61 H23 1s 0.0491 -0.0287 -0.0392 -0.0403 0.1255 -0.0551 0.0005 -0.0032 0.0945 0.1623 62 H23 1s 0.3548 -0.1058 -0.3829 -0.2305 1.1337 -0.8390 0.0004 -0.1989 0.6776 2.1050 63 O1 1s 0.0092 0.0039 -0.0242 -0.0364 0.0853 -0.0112 0.0506 0.0160 -0.0193 -0.0150 64 O1 1s 0.0223 -0.1010 0.2097 0.4249 -0.4860 0.1590 -0.5447 -0.1986 0.0104 0.1158 65 O1 2px 0.0363 0.0145 -0.0601 -0.0393 0.0110 -0.0220 -0.0182 0.0040 -0.0271 0.2143 66 O1 2px 0.0625 -0.0066 -0.1013 -0.1313 -0.0627 -0.0854 -0.0550 0.1202 -0.0228 0.6949 67 O1 2px -0.0912 -0.3247 0.5380 0.4224 -0.7997 0.3692 -0.8989 0.2505 -0.2457 1.5826 68 O1 2pz -0.0661 0.0115 -0.0654 -0.0708 -0.0532 -0.0902 -0.0266 -0.0125 0.0419 0.0076 69 O1 2pz -0.1158 0.0350 -0.2258 -0.1194 -0.0965 -0.2035 -0.0713 -0.0063 0.1272 0.0365 70 O1 2pz 1.1901 0.7726 2.8405 -0.7970 0.0728 1.5772 1.0503 -1.5305 0.9063 0.9657 71 O1 3d0 -0.0001 -0.0007 -0.0023 -0.0013 -0.0103 0.0122 0.0022 -0.0050 0.0019 0.0060 72 O1 3d1+ 0.0020 0.0065 0.0124 -0.0061 -0.0025 -0.0047 -0.0003 -0.0028 -0.0007 0.0009 73 O1 3d2+ 0.0009 -0.0006 0.0013 -0.0028 0.0076 0.0047 -0.0010 0.0016 0.0066 -0.0154 74 O23 1s 0.0426 0.0044 -0.0628 0.0032 0.1420 -0.0618 0.0008 -0.0866 -0.0006 0.0262 75 O23 1s -0.1775 0.0569 0.1313 -0.1016 -0.9643 0.7949 0.0267 0.5111 -0.1359 -0.1914 76 O23 2px 0.0463 0.0118 -0.0578 -0.0050 -0.1199 0.0325 -0.0011 -0.1386 0.1182 0.0337 77 O23 2px 0.1331 0.0479 -0.2169 -0.0465 -0.2082 0.1184 0.0698 -0.3444 0.2236 0.1362 78 O23 2px -1.1420 -1.1111 0.8854 0.6803 1.4686 -0.5597 0.4259 -1.5592 0.8041 1.2118 79 O23 2py 0.0002 0.0169 0.0187 0.0124 -0.0768 -0.0322 -0.0317 0.1536 -0.0363 0.2156 80 O23 2py 0.0858 0.1044 -0.1036 0.0733 -0.0708 -0.1030 -0.0946 0.3053 -0.2455 0.7109 81 O23 2py 0.6632 0.6615 -0.7231 -0.4566 1.3032 -1.6183 0.1534 0.0925 -0.5332 1.2794 82 O23 2pz 0.0602 -0.0031 0.1039 0.0660 -0.0295 -0.1072 0.1268 0.0595 0.0423 -0.0326 83 O23 2pz 0.1604 0.0609 0.1411 0.2115 0.0135 -0.2059 0.2720 0.1613 0.1631 -0.0926 84 O23 2pz -1.7996 -2.1090 1.0447 -1.9540 -0.4430 1.3077 -1.1449 -1.4255 0.3316 0.1279 85 O23 3d2- 0.0060 -0.0028 -0.0032 -0.0121 0.0100 0.0044 -0.0015 0.0194 0.0050 0.0168 86 O23 3d1- 0.0078 0.0119 -0.0049 0.0044 0.0095 0.0062 -0.0122 0.0033 0.0029 -0.0011 87 O23 3d0 0.0000 0.0022 0.0019 0.0104 -0.0146 0.0123 -0.0140 0.0049 -0.0145 -0.0081 88 O23 3d1+ 0.0075 -0.0010 -0.0016 0.0075 0.0044 0.0100 0.0101 -0.0011 0.0066 0.0016 89 O23 3d2+ 0.0008 0.0096 -0.0061 -0.0066 -0.0090 -0.0014 0.0081 0.0138 -0.0156 -0.0065 90 N12 1s 0.0028 -0.0091 0.0445 -0.0289 -0.0322 -0.0485 -0.0297 -0.0399 0.0010 -0.0019 91 N12 2px 0.1320 -0.2113 -0.1188 0.0500 0.0103 -0.0240 -0.0922 0.0140 0.0121 -0.0495 92 N12 2px 0.5163 -0.9080 -0.5007 0.1181 0.0812 0.0715 -0.4093 0.3928 0.1525 -0.1667 93 N12 2py 0.1044 0.0652 -0.0555 0.0014 0.0469 0.0987 -0.0098 0.0207 0.0946 0.0307 94 N12 2py 0.2467 0.0705 -0.1227 -0.1236 0.3131 1.0149 0.1904 0.5523 0.8819 0.0427 95 N12 2pz -0.1309 0.0486 0.0285 0.0477 0.1111 0.0640 0.0183 -0.1049 -0.1193 0.0848 96 N12 2pz -0.3924 0.1554 -0.0121 0.0999 0.6824 0.8506 0.2457 -0.6257 -1.6870 0.4161 97 N3 1s -0.0018 -0.0190 0.0231 -0.0109 -0.0123 0.0024 0.0561 0.0186 -0.0168 0.0055 98 N3 2px 0.1616 -0.0908 0.0043 -0.0558 -0.0586 -0.0698 -0.0006 -0.0279 -0.0474 -0.0133 99 N3 2px 0.4832 -0.3961 -0.1300 -0.2204 -0.3502 -0.4430 0.4160 -0.0092 -0.7284 -0.1591 100 N3 2pz 0.0689 0.0063 -0.0770 -0.0276 0.0118 0.0209 -0.0401 -0.0546 -0.0830 -0.0621 101 N3 2pz 0.2296 0.0172 -0.2770 -0.0896 0.1585 0.1463 -0.5926 -0.5764 -0.5344 -0.1644 102 N45 1s 0.0139 -0.0012 -0.0211 0.0647 0.0092 -0.0229 0.0363 -0.0074 -0.0066 0.0222 103 N45 2px 0.0932 0.0397 0.1361 0.0082 0.0378 -0.0068 -0.0708 0.0979 -0.0396 -0.0377 104 N45 2px 0.4249 0.3568 0.6216 0.1325 0.2059 -0.2678 -0.7835 1.1519 -0.5066 -0.3046 105 N45 2py -0.0154 -0.0732 -0.0114 -0.1511 -0.0295 0.0475 -0.0109 0.0340 0.0259 0.0227 106 N45 2py -0.2664 -0.2985 -0.1441 -0.9308 -0.3562 0.4599 0.0870 -0.0387 0.6412 -0.0410 107 N45 2pz 0.0430 -0.0224 0.0618 -0.0205 0.0100 0.0622 0.0060 -0.0002 0.0475 -0.0472 108 N45 2pz 0.1725 -0.7798 0.6582 -0.5379 0.5691 0.2997 0.0357 0.0245 0.1660 -0.0805 109 N6 1s -0.0149 0.0371 -0.0262 -0.0191 0.0048 -0.0166 -0.0133 -0.0073 -0.0042 -0.0214 110 N6 2px 0.0274 0.0657 -0.0327 0.0172 -0.0093 -0.0089 0.0305 -0.0386 0.0204 0.0284 111 N6 2px 0.1202 0.4993 -0.1978 -0.1997 -0.0200 0.0304 0.2769 -0.5596 0.0691 -0.0416 112 N6 2pz -0.0841 -0.0393 0.0178 -0.0380 0.0249 -0.0035 -0.0612 0.0436 0.0056 0.0727 113 N6 2pz -0.3469 -0.1318 0.1114 -0.6610 0.3474 -0.1371 -0.5411 0.4995 -0.2410 0.1552 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2651 0.2799 0.2904 0.3559 0.3686 0.3922 0.6518 0.7049 0.7727 0.7977 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0019 0.0020 0.0167 -0.0089 0.0000 0.1007 0.0374 -0.0036 0.0088 0.0095 2 FE1 1s 0.0028 -0.0025 0.0383 -0.0148 0.0005 0.1776 0.1117 -0.0098 0.0284 0.0139 3 FE1 1s 0.0109 0.0339 0.0370 -0.0453 -0.0006 0.4706 -0.0085 -0.0037 -0.0157 0.0633 4 FE1 1s -0.1499 -0.3692 0.4053 0.3065 0.3159 -3.3417 0.3976 0.0118 0.8443 -0.2082 5 FE1 1s 0.4697 3.6692 0.3436 2.0258 -12.5506 0.3150 2.3645 -0.2945 -4.1570 0.2658 6 FE1 1s -0.0318 0.1812 -0.3538 0.1766 -0.7339 -0.0893 -0.0451 -0.0364 0.0357 0.0652 7 FE1 2px -0.0014 0.0006 0.0002 -0.0175 -0.0049 -0.0007 0.0023 0.0030 0.0053 -0.0125 8 FE1 2px -0.0100 0.0042 0.0017 -0.1279 -0.0360 -0.0049 0.0168 0.0224 0.0395 -0.0933 9 FE1 2px -0.0385 -0.0008 0.0047 -0.1470 -0.0342 -0.0103 -0.0078 -0.0130 -0.0213 0.0626 10 FE1 2px 1.3759 -0.4013 -0.1512 2.2694 0.5304 0.1760 0.0708 0.3733 0.0836 -0.2855 11 FE1 2px -0.3143 0.3081 -0.0386 1.0013 0.6290 -0.0289 -0.1246 -0.3037 -0.1612 0.3996 12 FE1 2pz 0.0006 0.0012 -0.0049 0.0017 -0.0071 -0.0141 0.0117 -0.0010 0.0139 -0.0004 13 FE1 2pz 0.0040 0.0087 -0.0359 0.0123 -0.0520 -0.1032 0.0867 -0.0073 0.1040 -0.0027 14 FE1 2pz 0.0038 0.0075 -0.0457 0.0214 -0.0339 -0.1664 -0.0668 0.0081 -0.0853 -0.0312 15 FE1 2pz 0.0242 0.0055 1.4143 -0.4055 0.4070 3.4142 0.5990 -0.0909 -0.3285 0.3469 16 FE1 2pz -0.0188 -0.7022 0.2820 -0.5300 2.7203 0.0588 -0.5794 0.1131 0.5527 -0.0473 17 FE1 3d0 -0.0055 0.0282 -0.0515 0.0241 -0.0847 -0.0166 -0.1339 0.0144 -0.2531 -0.1132 18 FE1 3d0 -0.0136 0.0227 -0.0958 0.0033 -0.0192 0.0164 0.1827 -0.0185 0.3430 0.1635 19 FE1 3d0 0.1080 -1.0633 -0.3138 -0.3743 2.6044 -1.8221 -1.3477 0.2221 0.6560 -0.6619 20 FE1 3d1+ -0.0827 -0.0310 0.0056 0.0035 -0.0073 -0.0019 -0.0107 -0.0162 -0.0355 0.1682 21 FE1 3d1+ -0.0788 -0.0581 0.0014 0.0421 0.0161 0.0065 0.0539 0.0641 0.1459 -0.4779 22 FE1 3d1+ 0.9283 1.8413 -0.0434 -2.2806 0.1055 -0.1969 -0.1266 -0.4624 -0.2523 0.7176 23 FE1 3d2+ -0.0239 -0.0958 -0.0037 -0.0034 -0.0073 -0.0077 0.0007 0.0463 0.0126 -0.0012 24 FE1 3d2+ -0.0432 -0.1280 0.0035 -0.0032 -0.0420 0.0046 -0.0248 -0.0914 -0.0819 0.1182 25 FE1 3d2+ 1.0757 2.8656 0.0019 0.7942 0.7761 0.0878 0.0385 -0.3033 0.1361 -0.0019 26 FE1 4f0 0.0000 -0.0005 -0.0022 -0.0007 0.0014 0.0027 -0.0034 0.0004 -0.0037 -0.0018 27 FE1 4f1+ -0.0003 0.0009 -0.0002 -0.0032 0.0005 -0.0005 -0.0005 0.0009 -0.0001 0.0023 28 FE1 4f2+ 0.0002 0.0010 0.0001 0.0046 0.0010 0.0006 0.0003 0.0005 0.0004 -0.0001 29 FE1 4f3+ -0.0005 -0.0010 0.0009 -0.0004 0.0010 0.0038 0.0004 -0.0001 0.0010 0.0006 30 FE2 1s -0.0078 -0.0007 -0.0877 -0.0026 0.0260 -0.0107 0.0086 0.0017 0.0001 -0.0045 31 FE2 1s -0.0168 0.0018 -0.1857 -0.0074 0.0652 -0.0233 0.0657 0.0035 -0.0470 -0.0154 32 FE2 1s -0.0244 -0.0172 -0.2987 -0.0011 0.0515 -0.0386 -0.1799 0.0079 0.2071 0.0053 33 FE2 1s 0.0418 0.4543 2.2927 0.2474 -1.4191 0.3248 1.9064 -0.1857 -1.0748 0.3816 34 FE2 1s -0.2923 -3.6277 -0.2212 -2.1529 12.6548 -0.3077 -2.8062 0.3469 4.2400 -0.3632 35 FE2 1s 0.0006 -0.1999 0.0953 -0.1821 0.8444 0.3003 -0.1740 0.0434 -0.0159 -0.0512 36 FE2 2px 0.0139 -0.0058 -0.0012 0.0113 0.0022 0.0014 -0.0004 -0.0182 0.0011 -0.0021 37 FE2 2px 0.1036 -0.0432 -0.0093 0.0846 0.0164 0.0101 -0.0028 -0.1384 0.0087 -0.0157 38 FE2 2px 0.0529 -0.0128 -0.0032 0.0531 0.0093 0.0042 0.0033 0.0951 -0.0041 0.0098 39 FE2 2px -0.7394 0.0491 0.0689 -1.7975 -0.5046 -0.1482 -0.0627 -0.4612 -0.0978 0.2156 40 FE2 2px -1.0966 0.3904 0.0899 -0.6028 -0.0080 -0.0741 0.0451 0.6064 0.0322 -0.2187 41 FE2 2pz -0.0011 0.0035 -0.0118 0.0030 -0.0175 0.0043 -0.0226 0.0007 0.0062 -0.0023 42 FE2 2pz -0.0082 0.0258 -0.0880 0.0227 -0.1308 0.0321 -0.1713 0.0056 0.0473 -0.0179 43 FE2 2pz -0.0121 0.0082 -0.1364 0.0074 -0.0139 -0.0337 0.0912 -0.0040 0.0054 0.0175 44 FE2 2pz 0.1534 -0.0928 2.8936 -0.2906 0.8722 1.3040 0.3930 -0.0602 -0.0600 0.2668 45 FE2 2pz -0.0771 -0.9353 -0.0183 -0.5791 3.3228 0.2311 -0.2338 0.0753 0.2936 -0.1355 46 FE2 3d0 -0.0014 -0.0207 0.0752 -0.0177 0.1113 0.0876 -0.1150 0.0243 -0.3237 -0.1251 47 FE2 3d0 -0.0105 -0.0039 -0.0824 0.0065 -0.0548 -0.0067 0.2330 -0.0502 0.7310 0.2876 48 FE2 3d0 0.2842 0.9440 1.7818 0.2232 -2.8242 0.9195 0.5811 -0.0869 -2.2413 -0.1374 49 FE2 3d1+ 0.0224 -0.0468 0.0013 -0.0140 -0.0385 0.0051 -0.0050 -0.2046 -0.0143 -0.1842 50 FE2 3d1+ 0.0365 -0.0108 -0.0005 0.0413 -0.0111 0.0060 0.0232 0.6710 0.0100 0.4470 51 FE2 3d1+ -0.5863 1.5405 -0.0305 -1.6880 0.6272 -0.2563 -0.1030 -1.0696 -0.0321 -0.3273 52 FE2 3d2+ 0.0406 -0.0046 -0.0118 -0.0175 0.0664 -0.0140 -0.0143 -0.0516 0.0365 0.2570 53 FE2 3d2+ 0.0329 0.0193 0.0020 0.0120 -0.0618 0.0154 0.0330 0.2528 -0.0931 -0.5649 54 FE2 3d2+ -1.4842 -0.4459 0.2313 0.1633 -0.8304 0.1220 0.0265 -0.1146 0.1412 0.4318 55 FE2 4f0 -0.0004 -0.0004 -0.0008 0.0000 0.0016 -0.0051 0.0001 -0.0002 0.0052 0.0006 56 FE2 4f1+ 0.0005 -0.0015 0.0001 0.0023 0.0009 0.0000 0.0000 0.0021 0.0000 0.0009 57 FE2 4f2+ 0.0028 -0.0008 -0.0004 0.0012 -0.0001 0.0001 0.0000 0.0018 0.0001 -0.0009 58 FE2 4f3+ 0.0000 0.0005 -0.0021 0.0001 -0.0006 0.0002 0.0006 -0.0002 -0.0002 0.0000 59 H1 1s -0.0736 -0.0038 -0.0448 -0.0215 0.0321 -0.0085 0.0645 0.0791 0.0755 0.1388 60 H1 1s -1.2693 0.3147 -1.0226 -0.0501 0.3925 0.9768 -0.3269 -0.0659 -0.1032 -0.2565 61 H23 1s 0.0755 -0.0101 -0.0949 0.0013 -0.0172 0.0186 0.1457 -0.1005 0.2264 -0.0708 62 H23 1s 1.0595 -0.4102 -2.2713 -0.3040 0.1605 2.0787 -0.6760 0.1471 -0.2325 0.1058 63 O1 1s -0.0596 0.0265 0.0018 0.0453 0.0241 -0.0372 -0.0210 0.0133 -0.0136 0.0068 64 O1 1s 0.7651 -0.5322 0.1353 -0.6272 -0.2389 0.0304 -0.0144 0.1790 0.0181 0.1836 65 O1 2px 0.0940 -0.0428 0.1423 0.0098 -0.0073 -0.1964 0.0672 0.0532 0.0177 0.0736 66 O1 2px 0.2563 -0.0917 0.4372 0.1806 -0.0614 -0.5336 -0.0051 0.0542 -0.1034 0.0411 67 O1 2px 2.0474 -1.1885 1.0272 -0.5615 -0.8248 -0.9392 0.2805 0.0742 -0.1504 -0.0381 68 O1 2pz -0.0939 -0.0091 0.1133 -0.1489 -0.0086 0.0780 0.0378 0.0472 0.0084 -0.0441 69 O1 2pz -0.2703 -0.0168 0.2597 -0.4946 0.0198 0.1627 0.0514 0.0247 -0.0450 0.0238 70 O1 2pz -1.3187 -2.2087 -0.6551 -0.7398 2.2547 -0.7501 -0.9210 0.5539 1.7047 -0.3082 71 O1 3d0 0.0017 0.0098 0.0048 0.0038 -0.0018 0.0096 -0.0198 0.0003 -0.0364 -0.0273 72 O1 3d1+ -0.0009 0.0030 0.0100 -0.0071 0.0054 0.0114 0.0121 0.0246 0.0002 -0.0018 73 O1 3d2+ 0.0010 -0.0030 0.0024 -0.0094 0.0012 -0.0104 0.0193 0.0201 0.0255 0.0382 74 O23 1s 0.0614 -0.0292 -0.0148 -0.0361 0.0092 -0.0800 -0.0420 -0.0046 -0.0147 -0.0236 75 O23 1s -0.7592 0.5114 0.4508 0.5954 0.2737 0.1381 0.0073 -0.1785 0.2361 -0.0825 76 O23 2px 0.1178 0.0614 -0.1559 -0.0491 -0.0270 0.2041 -0.0525 -0.0676 0.0094 -0.2437 77 O23 2px 0.2312 0.2575 -0.4585 -0.0709 0.0141 0.5702 -0.0119 0.1309 -0.0023 0.3640 78 O23 2px 1.5893 0.0854 -1.1140 -0.3725 -0.6375 1.1638 -0.2127 -0.2443 0.3266 0.1497 79 O23 2py -0.0056 -0.0731 -0.2640 -0.0102 0.0081 0.3316 -0.1449 0.1164 -0.0797 0.1957 80 O23 2py 0.0004 -0.2326 -0.8060 0.0738 0.0766 0.9678 -0.0041 -0.0244 0.1115 -0.0330 81 O23 2py 1.1819 -1.5111 -2.2274 -0.7712 0.2909 1.6175 -0.4799 0.2605 0.1006 0.0462 82 O23 2pz 0.1182 -0.0206 0.2113 0.1192 0.0564 0.1962 0.0696 -0.0515 -0.0119 0.0524 83 O23 2pz 0.3419 -0.0630 0.4779 0.3828 0.2391 0.4490 0.0993 -0.0233 -0.1106 0.0496 84 O23 2pz 0.8922 -0.8978 -1.8470 -0.5811 7.5567 -1.6588 -2.0334 -0.2411 3.2196 -0.1749 85 O23 3d2- -0.0084 0.0000 0.0047 0.0149 0.0100 -0.0151 0.0336 -0.0132 0.0596 0.0241 86 O23 3d1- -0.0005 0.0166 -0.0155 -0.0073 -0.0137 -0.0211 -0.0141 0.0379 0.0124 -0.0148 87 O23 3d0 -0.0036 -0.0101 0.0065 -0.0039 0.0083 0.0133 -0.0422 0.0073 -0.0641 -0.0074 88 O23 3d1+ -0.0045 -0.0130 -0.0074 0.0131 -0.0212 -0.0087 -0.0110 -0.0112 -0.0100 -0.0121 89 O23 3d2+ -0.0164 0.0023 -0.0035 0.0111 0.0136 0.0060 -0.0229 0.0299 -0.0332 0.0611 90 N12 1s -0.0183 0.0108 -0.0046 0.0491 0.0115 -0.0152 0.0567 0.0128 0.0615 -0.0660 91 N12 2px -0.0462 -0.0955 -0.0115 0.0435 0.0479 -0.0739 -0.2277 0.0117 -0.1566 0.0334 92 N12 2px -0.5015 -1.6334 0.1495 -0.2266 0.1887 0.0958 0.1842 0.2544 0.4126 -0.5624 93 N12 2py 0.0244 0.0637 -0.0184 0.0359 0.0982 -0.1455 -0.4580 -0.0643 -0.3864 0.3532 94 N12 2py 0.8538 0.8268 0.2468 -0.1839 1.0376 0.1597 0.2069 0.0580 0.5834 -0.4543 95 N12 2pz -0.0632 -0.0145 -0.0269 0.0863 0.0014 -0.0761 -0.2402 -0.0760 -0.2144 0.2550 96 N12 2pz -0.2114 -0.3927 -0.1362 0.4958 -0.6630 0.4849 0.8108 0.1019 0.4928 -0.3165 97 N3 1s 0.0175 -0.0149 -0.0046 -0.0463 -0.0116 -0.0162 0.0089 -0.0199 -0.0133 0.0620 98 N3 2px 0.0047 0.0426 0.0104 0.0229 -0.0439 0.0684 0.1403 -0.0674 0.0111 0.1921 99 N3 2px 0.4400 0.5152 -0.1979 0.0799 -0.3369 -0.0184 0.1101 0.1134 -0.0088 -0.3490 100 N3 2pz 0.0442 0.0254 -0.0346 -0.0832 0.0548 -0.0724 -0.1157 0.1425 0.0541 -0.3518 101 N3 2pz -0.0280 0.7166 -0.0434 -0.2448 -0.1598 0.2298 0.3504 -0.3294 -0.0447 0.7137 102 N45 1s -0.0356 0.0292 0.0256 -0.0239 0.0158 -0.0075 0.0760 -0.0892 -0.0532 -0.0030 103 N45 2px 0.0089 0.0434 0.0793 -0.0380 -0.1324 0.0466 -0.3102 0.0108 0.1714 -0.0547 104 N45 2px 0.5783 0.3705 -0.2212 -0.2434 -0.2502 -0.1192 0.3846 -0.7261 -0.5817 -0.1779 105 N45 2py -0.0349 0.0356 0.1513 0.0432 -0.2611 0.1032 -0.5234 0.4898 0.3197 0.0633 106 N45 2py -0.2401 -0.2642 -0.1503 0.3060 -1.4310 0.0067 0.7381 -0.5517 -0.9600 0.0980 107 N45 2pz 0.0425 -0.0646 -0.0988 -0.0069 0.0243 -0.0359 0.2846 -0.3168 -0.2599 0.0086 108 N45 2pz -0.0234 0.0019 0.5751 0.3607 -0.9667 0.2523 -0.6242 0.6698 0.1031 -0.0197 109 N6 1s 0.0382 -0.0248 0.0092 0.0221 -0.0034 0.0013 0.0437 0.0835 -0.0332 0.0067 110 N6 2px -0.0499 -0.0092 -0.0785 -0.0250 0.0821 -0.0485 0.3406 0.4037 -0.2226 0.0535 111 N6 2px 0.0271 -0.5472 0.1278 -0.0742 0.3790 0.0508 -0.4624 -0.7511 0.5893 0.0583 112 N6 2pz -0.0419 0.0718 -0.0421 -0.0223 0.0377 -0.0214 0.1566 0.2971 -0.1308 -0.0341 113 N6 2pz 0.1774 0.3915 0.2465 -0.3091 -0.2292 0.0405 -0.3873 -0.6625 0.0631 -0.0632 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8352 0.8862 0.9953 1.0732 1.1577 1.1832 1.2050 1.2120 1.2490 1.2668 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0068 -0.0012 0.0017 -0.0018 0.0151 -0.0046 0.0006 -0.0370 -0.0012 0.0129 2 FE1 1s 0.0393 0.0364 0.0098 -0.0063 0.0427 -0.0080 0.0038 -0.0904 -0.0044 0.0289 3 FE1 1s -0.2655 -0.1808 -0.0208 0.0039 0.0266 -0.0208 -0.0094 -0.1019 0.0018 0.0483 4 FE1 1s 1.2615 1.1207 0.1143 -0.0017 -0.9287 -0.0351 0.0456 0.9874 0.1122 -0.1948 5 FE1 1s -2.1177 -3.2809 -0.2741 -0.0191 -2.2909 -0.5058 -0.3539 1.3235 0.3058 -0.8130 6 FE1 1s 0.1015 0.1041 -0.0050 -0.0010 0.1437 -0.1371 0.0351 -0.1944 -0.0083 -0.0507 7 FE1 2px 0.0061 -0.0136 -0.0003 0.0023 0.0003 0.0002 0.0052 -0.0011 0.0005 -0.0048 8 FE1 2px 0.0459 -0.1018 -0.0022 0.0174 0.0022 0.0019 0.0396 -0.0087 0.0036 -0.0364 9 FE1 2px -0.0133 0.0508 -0.0008 -0.0075 0.0044 -0.0150 -0.0234 0.0099 0.0099 0.0329 10 FE1 2px -0.1269 0.0898 0.2307 0.1190 -0.1484 0.4419 -0.2182 -0.1831 -0.0659 0.0425 11 FE1 2px -0.2189 0.4663 -0.1324 0.0873 0.0630 -0.2491 0.2404 0.1803 -0.1329 -0.1612 12 FE1 2pz 0.0138 0.0130 0.0018 -0.0004 0.0008 0.0043 0.0009 0.0032 -0.0028 -0.0025 13 FE1 2pz 0.1031 0.0974 0.0136 -0.0032 0.0062 0.0328 0.0070 0.0242 -0.0217 -0.0190 14 FE1 2pz 0.0303 -0.0114 -0.0045 0.0023 -0.0154 -0.0070 -0.0038 0.0446 0.0148 -0.0111 15 FE1 2pz -1.0183 -0.7006 -0.0776 -0.0092 0.7107 -0.1898 -0.0022 -1.2855 -0.0369 0.4168 16 FE1 2pz -0.3532 -0.0641 0.0073 0.0143 0.2183 0.2387 -0.0220 -0.1434 -0.1236 0.1048 17 FE1 3d0 0.2596 0.0817 0.0039 -0.0050 0.0500 -0.0760 0.0026 -0.3398 -0.0163 0.1027 18 FE1 3d0 -0.4038 -0.1380 -0.0063 0.0111 -0.2136 0.1516 -0.0079 0.8210 0.0439 -0.2517 19 FE1 3d0 1.5188 1.0361 0.1214 -0.0032 0.6119 0.4615 0.0233 -0.3687 -0.2989 0.0636 20 FE1 3d1+ 0.0170 -0.0026 0.2877 -0.1527 -0.0848 0.2314 -0.0448 -0.0592 -0.1544 -0.0305 21 FE1 3d1+ 0.0307 -0.1232 -0.5926 0.2840 0.2089 -0.5569 0.0683 0.1412 0.3676 0.1261 22 FE1 3d1+ -0.1131 0.5508 0.7152 -0.4501 0.0611 -0.0743 0.3312 0.1041 0.0763 0.4080 23 FE1 3d2+ 0.0399 -0.0930 0.3683 -0.2875 0.0881 -0.2068 0.0525 0.0633 0.1332 0.1362 24 FE1 3d2+ -0.1236 0.2687 -0.7666 0.6469 -0.2068 0.4769 -0.1009 -0.1381 -0.3325 -0.3914 25 FE1 3d2+ 0.2238 -0.1945 1.0551 -0.8539 0.1237 -0.1646 0.1925 0.0552 0.3418 0.9132 26 FE1 4f0 0.0039 0.0021 0.0002 0.0001 -0.0027 0.0009 0.0001 0.0061 0.0000 -0.0018 27 FE1 4f1+ 0.0007 -0.0006 0.0014 0.0016 0.0006 -0.0014 0.0004 0.0002 0.0006 0.0007 28 FE1 4f2+ 0.0006 -0.0014 0.0020 0.0005 -0.0012 0.0031 0.0012 -0.0009 -0.0027 -0.0025 29 FE1 4f3+ -0.0010 -0.0001 -0.0002 0.0001 0.0002 -0.0012 0.0002 -0.0028 0.0003 0.0017 30 FE2 1s 0.0153 0.0157 0.0030 0.0004 -0.0045 0.0148 0.0018 0.0516 0.0001 -0.0142 31 FE2 1s 0.0376 0.0316 0.0078 0.0011 -0.0130 0.0435 0.0046 0.1538 0.0052 -0.0332 32 FE2 1s 0.0489 0.0781 0.0075 0.0005 0.0020 0.0162 0.0049 0.0365 -0.0242 -0.0542 33 FE2 1s -1.0832 -0.8767 -0.1121 -0.0049 -0.7366 -0.6596 -0.0368 -0.5758 0.2866 0.3922 34 FE2 1s 2.0660 3.1312 0.2932 0.0137 1.8687 0.3714 0.3326 -1.6510 -0.4524 0.7357 35 FE2 1s -0.0981 -0.0681 -0.0002 0.0040 0.0844 0.2080 -0.0284 0.2664 0.0421 0.0859 36 FE2 2px 0.0025 -0.0062 0.0072 0.0034 -0.0013 0.0032 0.0058 -0.0006 -0.0029 -0.0066 37 FE2 2px 0.0189 -0.0473 0.0548 0.0260 -0.0098 0.0248 0.0449 -0.0047 -0.0224 -0.0512 38 FE2 2px -0.0151 0.0359 -0.0326 -0.0402 0.0064 -0.0145 -0.0364 0.0009 0.0240 0.0383 39 FE2 2px 0.0700 -0.0326 -0.0743 0.3472 -0.0455 0.1264 -0.0879 -0.0784 0.1526 0.1071 40 FE2 2px -0.1479 0.1673 -0.2476 -0.2421 0.0503 -0.1953 -0.1740 0.1291 -0.4444 -0.0541 41 FE2 2pz 0.0083 0.0044 0.0003 0.0000 -0.0036 -0.0004 -0.0003 0.0020 0.0003 -0.0006 42 FE2 2pz 0.0633 0.0338 0.0022 -0.0003 -0.0282 -0.0029 -0.0025 0.0157 0.0026 -0.0045 43 FE2 2pz -0.0444 -0.0135 -0.0001 0.0011 -0.0030 0.0170 0.0033 0.0653 -0.0040 -0.0304 44 FE2 2pz -0.6782 -0.3811 -0.0463 -0.0078 0.0779 -0.5224 0.0123 -1.3884 0.0622 0.5677 45 FE2 2pz 0.3659 0.5145 0.0409 0.0028 0.3989 0.2442 0.0328 0.0741 0.1082 0.3890 46 FE2 3d0 0.2150 0.0586 0.0089 0.0006 -0.1516 0.0141 -0.0001 0.1889 -0.0026 -0.0776 47 FE2 3d0 -0.4962 -0.1255 -0.0211 -0.0023 0.3759 -0.0841 0.0036 -0.6150 0.0046 0.2483 48 FE2 3d0 -0.4199 -1.0804 -0.1018 -0.0111 -0.3682 -0.2718 -0.0764 -0.2656 -0.0567 -0.3163 49 FE2 3d1+ -0.1417 0.1575 -0.1459 -0.3769 -0.0321 0.0921 0.0032 -0.0377 0.0273 0.0585 50 FE2 3d1+ 0.2925 -0.3238 0.3026 0.8986 0.0703 -0.2154 -0.0337 0.0954 -0.1040 -0.1622 51 FE2 3d1+ -0.3683 0.6447 0.1520 -0.3551 -0.0121 0.1323 0.5946 -0.0281 0.2455 0.4497 52 FE2 3d2+ 0.2441 -0.2440 -0.2482 -0.1961 -0.0071 0.0058 -0.0906 -0.0136 0.0199 0.0068 53 FE2 3d2+ -0.5983 0.6466 0.5711 0.4604 0.0193 -0.0214 0.2282 0.0465 -0.0891 -0.0308 54 FE2 3d2+ 0.8208 -1.2891 -0.4798 -0.1274 -0.0223 -0.0474 -0.8628 -0.0729 -0.0971 -0.1192 55 FE2 4f0 -0.0005 0.0013 0.0004 0.0005 -0.0024 0.0017 0.0005 0.0080 0.0002 -0.0028 56 FE2 4f1+ -0.0003 0.0008 0.0014 -0.0032 -0.0002 0.0006 0.0014 0.0001 -0.0026 0.0019 57 FE2 4f2+ -0.0007 0.0014 -0.0012 -0.0017 0.0009 -0.0025 -0.0026 0.0008 -0.0008 0.0011 58 FE2 4f3+ -0.0003 0.0000 0.0001 -0.0001 -0.0014 0.0009 0.0004 0.0040 0.0009 -0.0010 59 H1 1s -0.0394 0.1574 0.1172 0.1650 -0.7889 0.2271 -0.3496 -0.3426 0.4570 0.5168 60 H1 1s -0.0730 0.0159 -0.4415 -0.4548 1.5918 -0.7358 0.7671 0.7287 -0.9224 -1.1340 61 H23 1s 0.0144 -0.0758 -0.0743 -0.1729 -1.1382 -1.0040 0.3558 0.1658 -0.3189 -0.3455 62 H23 1s 0.1171 -0.1395 0.3917 0.4659 2.0148 2.2645 -0.7608 -0.6181 0.4688 0.7026 63 O1 1s -0.0002 0.0136 0.0518 0.1123 -0.0259 0.0695 -0.0216 -0.0362 -0.0001 0.0211 64 O1 1s -0.1660 0.0816 0.0134 0.0622 -0.1915 -0.0189 -0.0612 -0.1085 0.2153 0.1198 65 O1 2px 0.0113 -0.0052 0.0782 0.0474 0.2628 -0.0382 0.0530 0.1277 -0.2042 -0.1382 66 O1 2px 0.0606 0.0513 0.1118 0.2481 -0.3222 0.2939 -0.0555 -0.1690 0.0238 0.0064 67 O1 2px 0.1238 -0.0695 0.3647 0.5556 -0.9832 0.6686 -0.4566 -0.6129 0.6471 0.6256 68 O1 2pz 0.0053 -0.0053 0.1224 0.0876 -0.0042 -0.0424 0.0591 0.1113 0.0384 -0.1115 69 O1 2pz -0.1316 -0.1569 -0.0122 0.1086 0.1446 -0.2249 -0.0183 -0.1368 0.0487 0.2894 70 O1 2pz 1.3637 0.6916 -0.4985 0.2079 0.5169 0.2971 -0.3181 -0.4541 -0.1531 -0.4599 71 O1 3d0 0.0026 0.0146 -0.0211 0.0265 0.0472 -0.0255 0.0248 0.0063 -0.0489 -0.0510 72 O1 3d1+ -0.0157 -0.0211 0.0296 0.0509 0.0290 -0.0573 0.0156 -0.0126 0.0284 0.0239 73 O1 3d2+ -0.0143 0.0200 0.0319 0.0378 -0.1092 0.0357 -0.0595 -0.0434 0.0556 0.0706 74 O23 1s 0.0150 -0.0068 -0.0538 -0.1094 0.0248 -0.0870 0.0195 0.0228 0.0200 0.0150 75 O23 1s -0.1931 -0.2510 -0.0192 -0.0572 -0.3598 -0.2177 0.0525 -0.0363 -0.1990 -0.0543 76 O23 2px -0.0503 0.0059 -0.1095 0.1237 -0.1812 -0.2197 -0.0378 0.0126 0.0329 0.0576 77 O23 2px -0.0522 0.0296 0.1556 -0.0085 0.1147 0.2768 -0.0086 -0.0392 -0.1631 -0.1557 78 O23 2px 0.6878 -1.3235 0.7496 -0.1020 0.4994 0.9641 -0.5170 -0.3978 0.5842 0.9526 79 O23 2py 0.0697 -0.0369 0.1611 -0.0175 -0.3430 -0.2846 0.0690 0.0154 -0.1357 -0.0517 80 O23 2py -0.2178 -0.0571 0.0346 0.2922 0.1701 0.5252 -0.0327 -0.1300 -0.0788 -0.0924 81 O23 2py -0.5496 0.6883 -0.0372 0.7113 0.9835 1.1717 -0.2026 -0.1973 0.2871 0.0849 82 O23 2pz 0.0309 0.0358 -0.1107 -0.0913 -0.0825 0.0843 -0.0593 0.1824 -0.0517 -0.1132 83 O23 2pz -0.3477 -0.2293 -0.0341 -0.1041 0.0616 0.1661 -0.0148 -0.5072 -0.0014 0.2067 84 O23 2pz 1.9562 3.4191 0.8760 -0.2006 1.3116 0.1485 0.7297 -0.4646 -0.3358 0.7125 85 O23 3d2- -0.0011 -0.0325 0.0169 -0.0504 -0.1334 -0.1238 0.0478 0.0299 -0.0398 -0.0406 86 O23 3d1- 0.0488 -0.0082 -0.0062 0.0665 -0.0049 -0.0224 0.0087 0.0588 0.0167 -0.0233 87 O23 3d0 0.0462 -0.0137 0.0179 -0.0257 0.0658 0.0554 -0.0255 -0.0594 0.0346 0.0559 88 O23 3d1+ -0.0071 0.0332 0.0788 -0.0150 0.0015 -0.0238 0.0116 0.0428 0.0153 0.0005 89 O23 3d2+ 0.0464 -0.0286 0.0825 -0.0109 0.0799 0.0641 -0.0400 -0.0102 0.0073 0.0327 90 N12 1s 0.0853 0.0065 0.0092 -0.0061 0.0040 0.0134 -0.0028 0.0008 0.0009 0.0065 91 N12 2px -0.2613 -0.1206 -0.1425 0.1234 0.0808 -0.2557 -0.2091 -0.0165 0.1469 0.2613 92 N12 2px 0.4586 0.0671 -0.1981 0.1443 0.1759 0.0803 0.0922 -0.0931 -0.1569 -0.3261 93 N12 2py -0.5244 -0.0901 0.0507 -0.0812 0.0029 -0.0977 0.2317 -0.1454 -0.0644 -0.2032 94 N12 2py 0.7832 0.3475 0.3586 -0.2174 0.3465 0.1348 -0.0594 -0.1501 0.1605 0.5199 95 N12 2pz -0.3166 -0.0445 -0.1024 0.0475 -0.1023 -0.0629 -0.0841 0.2737 0.0970 0.0587 96 N12 2pz 0.5020 0.0773 -0.0340 0.0248 -0.0353 -0.0858 -0.0149 -0.1284 0.0758 -0.0710 97 N3 1s 0.0102 0.0779 -0.0032 0.0056 0.0089 -0.0155 0.0082 0.0116 0.0040 -0.0049 98 N3 2px 0.0709 0.2920 0.0805 -0.0388 -0.1059 0.1938 0.0650 0.0525 -0.2463 -0.2650 99 N3 2px -0.1701 -0.4409 0.0951 -0.0956 -0.0574 -0.2544 -0.0186 0.1100 0.3444 0.3103 100 N3 2pz -0.1053 -0.4736 0.0681 -0.0315 -0.1931 0.3400 -0.0507 -0.0858 -0.2382 -0.1570 101 N3 2pz 0.1093 0.8601 0.0728 -0.0410 0.1320 -0.4074 0.1988 0.1861 0.2035 0.1452 102 N45 1s -0.0081 -0.0495 0.0131 0.0161 -0.0029 0.0021 0.0024 -0.0061 0.0182 0.0072 103 N45 2px 0.0006 0.1673 -0.0066 -0.0592 0.0631 -0.1826 -0.7573 0.3842 -0.7389 0.4913 104 N45 2px -0.2621 -0.0325 0.0765 -0.0256 -0.1137 0.2145 0.8623 -0.1890 0.7961 -0.4545 105 N45 2py 0.1014 0.1526 -0.2352 -0.1997 -0.0796 0.3413 0.6380 0.2908 0.2417 0.2389 106 N45 2py 0.0698 -0.9167 -0.0842 0.1029 -0.0936 -0.1421 -0.7616 -0.0742 -0.0959 -0.3436 107 N45 2pz 0.0139 -0.2343 0.0508 0.2180 -0.0399 0.3049 0.3447 0.6242 -0.0171 0.6766 108 N45 2pz 0.1461 0.0619 -0.0849 -0.0717 0.0805 -0.3485 -0.3610 -0.6319 -0.2444 -0.8695 109 N6 1s -0.0245 0.0093 -0.0168 -0.0162 -0.0001 -0.0048 -0.0076 0.0032 -0.0102 0.0023 110 N6 2px -0.1213 0.0239 -0.2306 -0.1992 -0.0229 -0.0436 0.2068 -0.1549 -0.3432 0.2612 111 N6 2px 0.3175 -0.0383 0.0462 0.0776 0.0449 0.1065 -0.1801 -0.0761 0.3982 -0.1795 112 N6 2pz -0.0894 0.0537 -0.0621 -0.2269 0.0286 0.0603 -0.4228 0.2533 0.3819 -0.2783 113 N6 2pz 0.1090 0.0233 0.0986 0.0719 -0.0117 -0.0068 0.4362 -0.3280 -0.2235 0.2637 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.3048 1.3200 1.3304 1.3981 1.4164 1.4381 1.4670 1.6466 2.1495 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0411 -0.0048 0.0003 -0.0009 -0.0067 0.0021 -0.0074 0.0015 0.0201 -0.0336 2 FE1 1s -0.1052 -0.0080 -0.0102 0.0212 -0.0253 0.0062 -0.0464 0.0074 -0.0033 -0.1389 3 FE1 1s -0.0949 -0.0316 0.0533 -0.1172 0.0232 0.0019 0.1349 -0.0160 0.3429 0.1389 4 FE1 1s 0.3793 0.1679 -0.2972 0.6381 -0.0229 -0.0090 -0.6600 0.0745 -2.3801 -0.4998 5 FE1 1s 2.6597 0.3894 0.0881 0.0414 0.6442 -0.2488 4.0746 -0.6226 1.3803 -4.4057 6 FE1 1s 0.2391 0.0650 -0.1238 0.2368 0.0625 -0.0290 0.1500 -0.0165 0.1073 -0.4288 7 FE1 2px 0.0008 -0.0024 -0.0105 -0.0019 0.0204 0.0324 -0.0011 0.0153 0.0004 -0.0011 8 FE1 2px 0.0064 -0.0183 -0.0806 -0.0150 0.1567 0.2490 -0.0083 0.1170 0.0033 -0.0088 9 FE1 2px -0.0037 0.0413 0.0931 0.0142 -0.1260 -0.2121 0.0101 -0.0645 -0.0030 0.0109 10 FE1 2px 0.0761 -0.2816 -0.5186 -0.0433 0.3440 0.7891 -0.1437 -0.9153 0.0177 -0.0272 11 FE1 2px -0.1327 -0.4145 0.2221 0.0909 -0.1689 0.1317 0.0267 0.2386 -0.0227 0.0031 12 FE1 2pz -0.0008 -0.0008 0.0019 -0.0039 -0.0033 0.0016 0.0133 -0.0006 0.0192 -0.0126 13 FE1 2pz -0.0065 -0.0065 0.0147 -0.0302 -0.0256 0.0123 0.1022 -0.0050 0.1492 -0.0996 14 FE1 2pz 0.0699 0.0156 -0.0189 0.0402 0.0267 -0.0119 -0.0479 -0.0002 -0.2133 0.0859 15 FE1 2pz -0.9895 -0.1864 0.1563 -0.3830 0.0047 0.0256 0.3554 -0.0307 1.5648 0.8691 16 FE1 2pz -0.4879 -0.1735 0.2932 -0.5808 -0.1846 0.0718 -0.7728 0.0974 -0.2838 1.3080 17 FE1 3d0 -0.2960 -0.0490 0.0341 -0.0734 -0.0402 0.0113 -0.1934 0.0242 0.0830 0.0398 18 FE1 3d0 0.7239 0.1213 -0.0766 0.1703 0.0984 -0.0276 0.5198 -0.0660 -0.1676 -0.2155 19 FE1 3d0 -0.6870 -0.2423 0.3744 -0.7407 -0.2656 0.1242 -0.7141 0.1136 -1.4622 0.0925 20 FE1 3d1+ 0.0055 -0.2300 -0.1413 -0.0014 0.2510 -0.1004 -0.0273 0.0608 0.0041 -0.0007 21 FE1 3d1+ -0.0029 0.6218 0.4856 0.0586 -0.6548 -0.1225 0.0804 -0.1294 -0.0088 0.0037 22 FE1 3d1+ 0.2187 -0.5604 0.2966 -0.0720 0.2785 -0.3068 -0.0321 0.6416 -0.0145 0.0207 23 FE1 3d2+ 0.0619 0.0612 0.0124 -0.0642 -0.1597 0.0659 0.0174 0.0293 -0.0038 0.0004 24 FE1 3d2+ -0.1669 -0.2259 -0.0859 0.1443 0.4459 0.1007 -0.0562 -0.1115 0.0091 -0.0020 25 FE1 3d2+ 0.4639 -0.5207 0.5409 0.1270 -0.1988 -0.1250 -0.0679 -0.4866 -0.0002 -0.0004 26 FE1 4f0 0.0049 0.0002 0.0000 -0.0004 0.0008 0.0003 0.0119 -0.0010 0.0089 -0.0095 27 FE1 4f1+ -0.0003 0.0004 0.0040 0.0028 -0.0070 -0.0084 0.0001 -0.0087 0.0001 0.0003 28 FE1 4f2+ -0.0009 -0.0010 0.0021 0.0023 0.0080 0.0116 -0.0015 -0.0039 0.0004 -0.0002 29 FE1 4f3+ -0.0041 -0.0001 0.0001 -0.0013 0.0016 0.0000 0.0088 -0.0009 0.0073 -0.0053 30 FE2 1s 0.0361 0.0072 -0.0078 0.0164 -0.0046 0.0001 -0.0171 0.0036 0.0318 -0.1969 31 FE2 1s 0.0901 0.0203 -0.0248 0.0503 -0.0084 0.0004 -0.0336 0.0092 0.0716 -0.7860 32 FE2 1s 0.1101 0.0109 0.0008 0.0074 -0.0312 0.0005 -0.1089 0.0127 0.1534 0.6497 33 FE2 1s -0.6443 -0.0038 -0.1464 0.2474 0.3120 -0.0629 0.7371 -0.1200 -0.7947 -0.2393 34 FE2 1s -2.5364 -0.4674 0.1414 -0.4749 -0.7194 0.2684 -4.0211 0.6156 -1.1828 4.9880 35 FE2 1s -0.2897 -0.0511 0.0697 -0.1425 -0.0455 0.0244 -0.1831 0.0226 0.0368 0.3254 36 FE2 2px -0.0024 0.0022 -0.0085 -0.0033 0.0188 0.0353 -0.0008 0.0173 0.0008 0.0040 37 FE2 2px -0.0186 0.0172 -0.0659 -0.0260 0.1464 0.2758 -0.0059 0.1359 0.0060 0.0323 38 FE2 2px 0.0151 -0.0311 0.0741 0.0359 -0.1365 -0.2587 -0.0011 -0.1990 -0.0056 -0.0401 39 FE2 2px 0.0986 0.1815 -0.0588 -0.0963 0.0424 0.0045 0.1236 1.2308 -0.0102 0.0354 40 FE2 2px -0.1338 0.0551 0.0683 0.0818 0.1953 0.1113 -0.0311 -0.0648 0.0060 0.0175 41 FE2 2pz 0.0021 0.0002 0.0007 -0.0015 0.0033 -0.0003 0.0221 -0.0030 -0.0192 0.1262 42 FE2 2pz 0.0160 0.0012 0.0054 -0.0113 0.0261 -0.0023 0.1732 -0.0234 -0.1513 1.0155 43 FE2 2pz 0.0699 0.0117 -0.0125 0.0290 -0.0275 0.0007 -0.1590 0.0227 0.2382 -1.2921 44 FE2 2pz -1.2137 -0.1741 0.0513 -0.1968 0.1459 0.0014 0.2773 -0.0393 -0.6682 1.7094 45 FE2 2pz -1.0974 -0.1224 -0.0307 -0.0076 -0.1036 0.0612 -0.8396 0.1264 -0.1377 1.2701 46 FE2 3d0 0.2005 0.0259 -0.0065 0.0175 0.0148 -0.0043 0.1493 -0.0165 0.0583 -0.0314 47 FE2 3d0 -0.6438 -0.0878 0.0266 -0.0712 -0.0404 0.0156 -0.4258 0.0483 -0.1183 0.1354 48 FE2 3d0 1.0468 0.1139 0.0615 -0.0474 0.1087 -0.0874 0.6935 -0.1252 -0.4661 -0.0304 49 FE2 3d1+ 0.0332 -0.0225 0.0608 0.0357 -0.0001 -0.0435 -0.0054 -0.0458 -0.0002 -0.0005 50 FE2 3d1+ -0.0917 0.1020 -0.2324 -0.1348 0.0823 0.2683 0.0292 0.3673 0.0003 0.0021 51 FE2 3d1+ 0.2047 -0.2321 0.0799 -0.1483 0.0581 -0.2960 -0.0080 0.6552 -0.0267 0.0304 52 FE2 3d2+ 0.0170 0.0199 -0.0421 -0.0037 -0.0583 0.0103 0.0080 -0.0553 0.0008 -0.0037 53 FE2 3d2+ -0.0565 -0.0416 0.0841 -0.0151 0.2337 0.0664 -0.0205 0.3027 -0.0037 0.0120 54 FE2 3d2+ -0.0500 0.5503 0.2632 0.3184 -0.4577 -0.2391 0.1608 -0.0342 0.0274 -0.0131 55 FE2 4f0 0.0077 0.0008 0.0002 -0.0002 0.0024 -0.0003 0.0158 -0.0018 -0.0093 -0.0024 56 FE2 4f1+ 0.0000 -0.0022 0.0040 0.0024 -0.0023 -0.0120 -0.0008 -0.0089 0.0000 0.0001 57 FE2 4f2+ 0.0007 -0.0024 -0.0049 -0.0021 -0.0054 -0.0054 -0.0012 -0.0172 0.0000 -0.0008 58 FE2 4f3+ 0.0018 0.0005 -0.0012 0.0026 -0.0016 -0.0002 -0.0106 0.0012 0.0072 -0.0074 59 H1 1s 0.1431 0.2599 0.0906 0.0651 -0.2517 -0.1269 0.0076 -0.1455 0.3076 0.0224 60 H1 1s -0.4006 -0.4802 0.3525 -0.1926 0.0547 -0.7637 -0.0514 -0.1004 1.0119 0.1330 61 H23 1s -0.4745 -0.2827 -0.1267 -0.0105 0.2794 0.1222 -0.0620 0.1561 0.6093 0.0441 62 H23 1s 1.0537 0.4210 -0.0487 -0.3920 -0.3964 0.8394 0.0556 0.1397 2.0408 0.2242 63 O1 1s -0.0100 -0.0106 -0.1247 -0.0352 0.0636 0.0373 -0.0504 0.0083 -0.3000 -0.2278 64 O1 1s 0.0217 0.1758 0.0047 -0.1053 -0.0184 0.1950 -0.0537 0.0901 -0.2111 -0.4240 65 O1 2px -0.0287 -0.1451 0.1525 0.0181 -0.1435 -0.6812 0.0042 -0.2435 0.5264 0.0573 66 O1 2px -0.0030 -0.0348 -0.5968 -0.0387 0.6346 1.3141 -0.0308 0.5688 -1.6304 -0.0759 67 O1 2px 0.3942 0.3787 -0.2886 -0.0563 -0.0653 0.1630 0.0337 -0.0350 -0.7579 -0.0668 68 O1 2pz 0.1651 -0.1170 -0.1361 0.1432 -0.1251 0.3136 -0.5921 -0.6753 0.0015 0.0610 69 O1 2pz -0.3881 0.3902 0.3402 -0.3481 0.0264 -0.5187 1.0481 1.3227 0.0098 -0.0466 70 O1 2pz -0.6162 -0.0101 -0.2547 0.3265 -0.4237 0.3207 -1.2934 -0.2667 -0.4311 0.6920 71 O1 3d0 -0.0381 -0.0295 0.0109 -0.0063 0.0456 0.0345 -0.0246 0.0333 -0.0115 -0.2417 72 O1 3d1+ -0.0258 0.0358 0.0208 -0.0211 -0.0336 -0.0050 0.0633 0.1143 -0.0031 -0.1199 73 O1 3d2+ 0.0220 0.0248 0.0280 0.0173 -0.0310 -0.0617 0.0034 -0.0314 0.0594 -0.1126 74 O23 1s -0.0556 0.0087 0.1115 0.0692 -0.0316 -0.0416 -0.0735 0.0007 -0.5912 -0.4374 75 O23 1s -0.1686 -0.2143 0.0513 0.0078 0.0378 -0.1909 -0.1270 -0.0725 -0.3991 -0.8098 76 O23 2px -0.0469 -0.1350 -0.9573 -0.4125 -0.2982 -0.6154 0.0029 -0.1012 -0.5335 -0.0528 77 O23 2px 0.0103 0.0369 1.3971 0.5644 0.5823 0.9856 -0.0323 0.1940 1.6475 0.0657 78 O23 2px 0.6501 0.3998 -0.3758 -0.0488 -0.7971 -0.4955 0.1092 -0.4040 0.7858 0.0179 79 O23 2py -0.2117 -0.0752 0.6476 0.4225 0.1294 -0.4613 -0.0484 -0.2406 -0.9024 -0.0919 80 O23 2py 0.1968 -0.1319 -1.2923 -0.7919 0.1031 1.0167 0.0328 0.5981 2.8142 0.1155 81 O23 2py 0.1810 0.2071 -0.1182 -0.0669 0.2380 0.5071 -0.0470 0.2278 1.3232 0.0873 82 O23 2pz 0.3077 0.2400 -0.0136 0.2466 -0.1242 -0.3308 -0.9641 0.8481 -0.0089 0.1261 83 O23 2pz -0.7361 -0.6539 -0.0148 -0.4519 0.3919 0.5581 1.6133 -1.6270 0.0589 -0.1273 84 O23 2pz -0.7706 -0.1969 0.0470 -0.0474 -0.2964 -0.0941 -2.7707 0.8994 -0.9257 1.3920 85 O23 3d2- -0.0491 -0.0453 -0.0848 -0.0373 0.0306 0.0465 -0.0014 0.0457 0.0978 -0.1821 86 O23 3d1- 0.0471 0.0546 0.0193 0.0117 -0.0507 -0.0100 -0.0625 0.1293 -0.0040 0.2020 87 O23 3d0 0.0114 0.0193 0.0032 -0.0224 -0.0555 -0.0316 -0.0357 -0.0257 -0.0242 -0.4724 88 O23 3d1+ 0.0350 0.0061 -0.0046 -0.0105 -0.0475 0.0082 -0.0372 0.0347 -0.0023 0.0915 89 O23 3d2+ 0.0356 -0.0233 -0.0817 -0.0415 -0.0146 -0.0439 -0.0006 0.0134 -0.0576 0.1216 90 N12 1s 0.0069 0.0145 0.0037 0.0175 0.0094 -0.0120 0.0054 -0.0106 -0.0145 0.0001 91 N12 2px 0.1884 -0.9404 -0.0231 0.5172 -0.3917 0.1529 0.1123 0.2763 0.0705 0.0040 92 N12 2px -0.4013 1.1155 -0.0897 -0.5600 0.3108 -0.2519 -0.1293 -0.0551 -0.2373 0.0695 93 N12 2py -0.1840 0.6482 -0.3400 0.3553 -0.1049 0.0093 0.0525 -0.0864 0.1365 0.0036 94 N12 2py 0.0428 -0.5969 0.5336 -0.2933 0.0094 0.0513 -0.1868 -0.1848 -0.4288 0.1289 95 N12 2pz 0.0731 -0.1627 0.4595 -1.0062 0.0478 0.0457 -0.2857 -0.0220 -0.0303 0.0144 96 N12 2pz 0.1186 0.4253 -0.7348 1.2512 -0.0999 -0.0044 0.1167 -0.1533 0.3025 0.0415 97 N3 1s 0.0002 -0.0099 -0.0148 0.0007 0.0021 0.0097 0.0040 0.0090 -0.0064 0.0001 98 N3 2px -0.1721 -0.0419 0.0671 -0.0944 -0.6724 0.2079 0.1184 0.0837 -0.1123 -0.0043 99 N3 2px 0.3333 0.2306 0.0811 0.1113 0.4478 -0.2003 -0.0380 -0.2395 0.2712 -0.0718 100 N3 2pz -0.0929 -0.0289 0.1036 -0.0446 -0.2262 0.0172 -0.0184 0.0243 -0.0062 0.0032 101 N3 2pz 0.1595 -0.1036 -0.0968 0.3079 0.3218 -0.0991 -0.0524 0.1767 0.1387 0.0346 102 N45 1s -0.0115 0.0016 0.0101 0.0057 -0.0052 -0.0108 0.0059 -0.0008 -0.0066 -0.0055 103 N45 2px -0.1479 0.2433 -0.0663 0.0666 0.0179 0.1459 -0.0201 -0.0770 0.0491 -0.0651 104 N45 2px 0.3548 -0.4505 -0.0468 -0.1268 0.0528 -0.1826 0.0507 -0.0872 -0.1050 -0.1453 105 N45 2py -0.1949 -0.1387 -0.0782 0.0229 -0.0028 -0.0275 -0.0279 0.0251 0.0758 -0.1127 106 N45 2py 0.4793 0.3859 0.2249 0.1546 -0.1192 -0.1021 0.2368 -0.0029 -0.1426 -0.2561 107 N45 2pz -0.5387 0.0067 -0.0534 0.1409 -0.0148 0.0040 -0.0699 0.0058 0.0173 0.0941 108 N45 2pz 0.8602 0.0724 0.0938 -0.0650 -0.0035 0.0748 -0.1367 -0.1590 -0.2268 -0.0501 109 N6 1s -0.0111 -0.0020 -0.0102 -0.0038 0.0083 0.0098 0.0005 -0.0009 -0.0029 -0.0019 110 N6 2px 0.2285 0.0081 -0.0319 -0.0580 -0.0054 0.0406 -0.0025 -0.0267 -0.0487 0.0696 111 N6 2px -0.3334 0.0111 0.1200 0.0877 -0.1058 -0.1268 -0.0551 0.0187 0.0949 0.1322 112 N6 2pz -0.4245 -0.0311 -0.0657 0.0588 0.0573 0.0009 -0.0266 0.0006 0.0137 0.0468 113 N6 2pz 0.6845 0.0150 0.0362 -0.1172 -0.1255 -0.1051 -0.0649 0.1835 -0.1317 -0.0168 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1945 2.2252 2.2454 2.3162 2.4240 2.4349 2.4882 2.5459 2.6719 2.7189 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0008 -0.0805 -0.0041 -0.0016 -0.0029 -0.0491 -0.2196 0.0056 0.0007 -0.0082 2 FE1 1s 0.0032 -0.2636 -0.0143 -0.0061 -0.0115 -0.1880 -0.8740 0.0229 0.0038 0.0089 3 FE1 1s -0.0032 0.0285 0.0045 0.0037 0.0093 0.1449 0.6852 -0.0200 -0.0072 -0.1898 4 FE1 1s 0.0026 1.1939 0.0365 0.0012 -0.0059 -0.0523 -0.5537 0.0249 0.0265 0.9004 5 FE1 1s 0.1958 3.0840 0.1124 0.0190 -0.0685 -0.3921 0.9800 -0.0500 -0.0963 -1.2429 6 FE1 1s 0.0143 0.3297 0.0114 0.0019 -0.0056 -0.0780 0.0843 -0.0027 -0.0045 -0.0046 7 FE1 2px -0.0451 0.0006 -0.0157 -0.0861 -0.0150 0.0008 0.0017 0.0704 0.0393 -0.0045 8 FE1 2px -0.3576 0.0051 -0.1238 -0.6858 -0.1202 0.0062 0.0137 0.5664 0.3192 -0.0365 9 FE1 2px 0.4393 -0.0063 0.1496 0.8512 0.1651 -0.0088 -0.0183 -0.7674 -0.4029 0.0449 10 FE1 2px -0.9975 -0.0092 0.2321 -0.8454 -0.6450 0.0251 0.0294 1.1631 0.6104 -0.0167 11 FE1 2px -0.2798 0.0009 0.0448 -0.2341 -0.1078 0.0020 0.0113 0.2619 0.2119 -0.0045 12 FE1 2pz 0.0011 -0.1051 -0.0042 -0.0010 0.0001 0.0141 -0.0658 0.0011 0.0019 0.0822 13 FE1 2pz 0.0084 -0.8337 -0.0330 -0.0081 0.0010 0.1138 -0.5287 0.0090 0.0150 0.6656 14 FE1 2pz -0.0086 1.0312 0.0410 0.0102 -0.0007 -0.1138 0.6790 -0.0119 -0.0188 -0.8167 15 FE1 2pz -0.0174 -1.9322 -0.0724 -0.0145 0.0080 0.1992 -1.2079 0.0141 0.0077 0.0443 16 FE1 2pz -0.0467 -0.9756 -0.0341 -0.0052 0.0182 0.1803 -0.3670 0.0108 0.0186 0.1676 17 FE1 3d0 -0.0022 0.0192 0.0004 0.0004 0.0001 -0.0097 -0.0210 0.0005 0.0025 0.0782 18 FE1 3d0 0.0101 0.0133 0.0010 -0.0002 -0.0031 -0.0393 0.0691 -0.0016 -0.0078 -0.1950 19 FE1 3d0 -0.0210 0.5529 0.0200 0.0034 0.0112 0.0329 0.4233 0.0030 0.0173 0.0930 20 FE1 3d1+ -0.0575 0.0010 -0.0353 0.0159 -0.0247 0.0016 0.0025 0.0773 -0.0195 0.0022 21 FE1 3d1+ 0.2514 0.0014 0.0185 0.0037 0.1396 -0.0062 -0.0064 -0.2199 -0.0113 -0.0139 22 FE1 3d1+ 0.2244 0.0069 -0.2911 0.1834 0.3145 -0.0131 -0.0054 -0.5423 -0.3987 0.0141 23 FE1 3d2+ 0.0237 -0.0011 0.0011 0.1070 -0.0217 0.0007 0.0002 0.0169 0.0215 -0.0038 24 FE1 3d2+ -0.1115 0.0016 0.0487 -0.3153 0.0088 -0.0001 0.0005 -0.0095 -0.0249 0.0160 25 FE1 3d2+ -0.1774 -0.0053 0.0983 -0.4133 0.0494 0.0000 0.0101 0.2289 0.1381 -0.0147 26 FE1 4f0 0.0004 -0.0087 -0.0005 -0.0001 -0.0005 -0.0110 -0.0048 0.0003 -0.0005 -0.0258 27 FE1 4f1+ 0.0092 0.0000 -0.0067 -0.0015 0.0066 -0.0002 -0.0002 -0.0037 -0.0011 0.0001 28 FE1 4f2+ -0.0101 -0.0004 0.0094 -0.0224 -0.0026 0.0002 0.0000 0.0079 -0.0004 0.0014 29 FE1 4f3+ 0.0002 -0.0191 -0.0007 -0.0001 -0.0004 -0.0100 -0.0100 0.0002 -0.0006 -0.0249 30 FE2 1s 0.0047 0.0689 0.0005 -0.0004 0.0056 0.2307 -0.2171 0.0004 0.0033 0.0216 31 FE2 1s 0.0192 0.2667 0.0017 -0.0019 0.0224 0.9318 -0.9092 0.0019 0.0146 0.1181 32 FE2 1s -0.0176 -0.1816 0.0001 0.0022 -0.0185 -0.7806 0.8624 -0.0030 -0.0169 -0.2239 33 FE2 1s 0.0202 -0.4333 -0.0233 -0.0081 -0.0053 0.0044 -1.4848 0.0216 0.0177 0.4250 34 FE2 1s -0.2058 -3.1753 -0.1051 -0.0119 0.0794 0.4643 0.1503 0.0251 0.0794 0.6882 35 FE2 1s -0.0133 -0.3799 -0.0141 -0.0031 0.0029 0.0411 -0.1148 0.0041 0.0068 0.1304 36 FE2 2px 0.1239 0.0026 -0.0428 -0.0158 0.0770 -0.0015 0.0004 0.0288 -0.0115 -0.0001 37 FE2 2px 0.9998 0.0208 -0.3459 -0.1286 0.6281 -0.0119 0.0030 0.2375 -0.0959 -0.0009 38 FE2 2px -1.2566 -0.0256 0.4222 0.1447 -0.8164 0.0165 -0.0028 -0.2510 0.0618 0.0038 39 FE2 2px 1.2919 0.0150 -0.2081 0.3388 0.8882 -0.0279 -0.0155 -0.5922 0.4171 -0.0120 40 FE2 2px 0.4035 0.0041 -0.0428 0.0907 0.2203 -0.0074 -0.0016 -0.0968 0.1316 -0.0008 41 FE2 2pz -0.0038 -0.0413 -0.0009 0.0001 0.0028 0.0819 0.0084 -0.0009 0.0000 -0.0214 42 FE2 2pz -0.0307 -0.3334 -0.0069 0.0005 0.0229 0.6696 0.0692 -0.0073 -0.0002 -0.1760 43 FE2 2pz 0.0388 0.4489 0.0094 -0.0006 -0.0283 -0.8014 -0.1070 0.0091 -0.0007 0.2045 44 FE2 2pz -0.0396 -1.5126 -0.0463 -0.0065 0.0206 0.2683 -0.2987 0.0011 0.0199 0.3297 45 FE2 2pz -0.0531 -1.1136 -0.0393 -0.0071 0.0163 0.1448 -0.0948 0.0101 0.0233 0.3702 46 FE2 3d0 0.0016 0.0227 0.0007 0.0002 -0.0008 -0.0103 -0.0055 0.0001 0.0002 0.0384 47 FE2 3d0 -0.0072 -0.1458 -0.0053 -0.0015 0.0015 0.0029 -0.0267 0.0013 0.0018 -0.0339 48 FE2 3d0 0.0433 -0.5162 -0.0118 0.0027 0.0097 0.2447 -0.2527 -0.0139 -0.0057 0.1472 49 FE2 3d1+ -0.0070 -0.0002 0.0140 -0.0531 -0.0112 0.0019 0.0014 0.0983 -0.0866 0.0039 50 FE2 3d1+ 0.0239 -0.0016 0.0166 0.2055 -0.0242 -0.0059 -0.0064 -0.4246 0.3735 -0.0118 51 FE2 3d1+ 0.4279 -0.0024 0.0304 0.1699 0.6148 -0.0193 0.0014 -0.1406 0.1590 0.0004 52 FE2 3d2+ -0.0392 -0.0002 -0.0013 0.0196 0.0549 -0.0003 0.0004 0.0647 -0.0511 0.0015 53 FE2 3d2+ 0.0899 -0.0012 0.0377 -0.0175 -0.1544 -0.0005 -0.0017 -0.2603 0.2287 -0.0049 54 FE2 3d2+ 0.5106 0.0076 0.0146 -0.1076 0.0323 0.0041 -0.0093 0.0482 0.0617 -0.0122 55 FE2 4f0 0.0000 0.0079 0.0006 0.0002 -0.0008 -0.0171 0.0115 -0.0002 0.0001 0.0024 56 FE2 4f1+ -0.0045 0.0001 -0.0078 -0.0089 -0.0009 0.0004 0.0003 0.0204 -0.0208 0.0002 57 FE2 4f2+ -0.0100 0.0004 -0.0096 -0.0016 0.0053 0.0001 0.0002 0.0240 -0.0311 0.0010 58 FE2 4f3+ -0.0001 0.0009 0.0000 0.0001 0.0004 0.0160 -0.0096 -0.0001 -0.0003 -0.0082 59 H1 1s 0.0743 0.0506 -0.0454 -0.1317 0.0462 0.0385 -0.1847 0.0443 -0.4619 -0.4217 60 H1 1s 0.2814 -0.0330 0.1256 -0.3010 0.1723 -0.0654 0.3585 0.2414 0.4731 0.1012 61 H23 1s -0.0842 0.0930 0.0459 0.1311 -0.0437 0.0773 -0.3653 -0.0389 0.4329 -0.8064 62 H23 1s -0.2993 -0.0744 -0.1228 0.3056 -0.1823 -0.1173 0.6976 -0.2582 -0.4758 0.2351 63 O1 1s -0.2865 -0.1380 -0.6563 0.4135 -0.0738 0.2138 -0.5615 -0.1525 -0.7935 -0.3619 64 O1 1s -0.5202 -0.2711 -0.9186 0.8573 -0.2416 0.2598 -1.0068 -0.5593 -1.4659 -0.5589 65 O1 2px 0.1154 0.0223 -0.1143 -0.1511 0.0996 0.0672 -0.0503 0.1553 -0.0779 -0.1681 66 O1 2px -0.3352 0.0021 0.2089 0.3636 -0.2514 -0.1089 0.2554 -0.3278 0.4580 0.6270 67 O1 2px -0.2594 0.1203 -0.0898 0.3141 -0.1841 0.1006 -0.4675 -0.3122 -0.6147 -0.0661 68 O1 2pz -0.0082 -0.0057 0.0077 -0.0433 -0.0054 0.0955 0.0038 0.1046 -0.0674 0.0524 69 O1 2pz 0.2763 -0.0825 -0.0560 0.2505 0.1505 -0.1631 -0.0555 -0.4591 0.1951 -0.1364 70 O1 2pz 0.6636 -0.0894 -0.0482 0.2792 0.2080 -0.0145 0.1798 -0.2230 -0.0029 0.0975 71 O1 3d0 -0.0243 -0.2649 0.4636 0.3115 0.1564 0.1690 0.2220 0.2524 -0.4077 -0.3466 72 O1 3d1+ -0.2104 0.2834 -0.0410 -0.2559 0.0781 0.4096 0.0150 0.4556 -0.3573 0.1947 73 O1 3d2+ 0.0524 -0.1730 0.3028 0.1321 0.1429 0.0766 0.3128 0.2772 0.4428 0.2752 74 O23 1s 0.3042 -0.3212 0.6261 -0.4243 0.0932 0.4203 -1.1149 0.1709 0.7797 -0.7860 75 O23 1s 0.5532 -0.5946 0.8616 -0.8766 0.2639 0.5058 -1.9791 0.5964 1.4433 -1.2484 76 O23 2px 0.0804 -0.0150 -0.0362 -0.0127 0.0886 -0.0687 0.0554 0.1545 0.0497 0.1554 77 O23 2px -0.2166 -0.0158 0.0062 0.0309 -0.2266 0.1128 -0.2635 -0.4122 -0.0953 -0.5859 78 O23 2px -0.1194 -0.1352 0.1026 0.1200 -0.2117 -0.0853 0.4414 -0.2800 -0.6474 0.0826 79 O23 2py 0.1003 -0.0228 -0.1115 -0.1677 0.0596 -0.1185 0.0933 0.0913 -0.1059 0.2766 80 O23 2py -0.2955 -0.0379 0.2247 0.4003 -0.1578 0.1940 -0.4490 -0.1355 0.5317 -1.0384 81 O23 2py -0.2475 -0.2153 -0.1701 0.2945 -0.1070 -0.1655 0.7896 -0.2222 -0.3454 0.1550 82 O23 2pz 0.0022 -0.0131 -0.0079 0.0446 0.0159 0.1857 0.0026 -0.1080 0.0717 0.0900 83 O23 2pz -0.2695 -0.1674 0.0458 -0.2558 -0.1702 -0.2955 -0.0852 0.4669 -0.2025 -0.2242 84 O23 2pz -0.7989 -0.2047 0.0354 -0.2781 -0.1624 -0.0205 0.4090 0.2445 0.0616 0.1909 85 O23 3d2- 0.1469 -0.2773 0.0824 -0.5216 -0.2655 0.1376 0.5252 -0.5165 -0.5943 0.4777 86 O23 3d1- 0.1019 -0.4810 -0.0996 -0.0901 -0.5401 -0.6770 0.0018 0.6774 -0.3428 -0.2684 87 O23 3d0 0.0535 -0.4720 -0.4868 -0.3176 -0.1430 0.3419 0.4472 -0.2732 0.3813 -0.6766 88 O23 3d1+ -0.6005 -0.2832 0.0335 -0.3660 1.0326 -0.4365 -0.0087 -0.2378 -0.1433 -0.1532 89 O23 3d2+ 0.3281 0.1414 0.7739 -0.6345 -0.1825 -0.0745 -0.3194 -0.3066 -0.1813 -0.2566 90 N12 1s 0.0011 -0.0002 -0.0007 0.0009 -0.0004 0.0001 -0.0091 0.0009 0.0006 0.0133 91 N12 2px 0.0330 -0.0538 -0.0332 -0.0032 0.0071 0.0003 -0.0420 -0.0024 0.0122 0.0327 92 N12 2px -0.0110 -0.0130 0.0598 0.2653 -0.0555 0.0211 -0.0618 -0.0870 -0.0702 0.0402 93 N12 2py -0.0203 -0.0959 -0.0030 -0.0231 -0.0251 0.0018 -0.0725 0.0388 0.0212 0.0574 94 N12 2py -0.0071 -0.0153 -0.0024 -0.1563 0.0753 0.0332 -0.0950 0.0251 0.0498 0.0581 95 N12 2pz -0.0028 -0.0450 -0.0244 -0.0236 -0.0178 0.0158 -0.0559 0.0250 0.0198 0.0580 96 N12 2pz -0.0279 0.0011 0.0976 0.0100 -0.0605 -0.0634 0.0531 0.1165 0.0813 0.0578 97 N3 1s -0.0010 -0.0005 0.0003 -0.0008 0.0006 -0.0002 -0.0045 -0.0013 -0.0006 0.0071 98 N3 2px -0.0014 0.0627 -0.0124 -0.0230 -0.0193 0.0001 0.0457 0.0347 0.0265 -0.0398 99 N3 2px 0.0025 0.0040 0.0303 -0.0006 0.0314 -0.0217 0.0551 -0.0314 -0.0061 -0.0360 100 N3 2pz 0.0035 -0.0249 0.0214 0.0209 0.0169 0.0067 -0.0303 -0.0216 -0.0156 0.0308 101 N3 2pz 0.0243 0.0057 -0.0963 -0.0090 0.0578 -0.0366 0.0274 -0.1183 -0.0839 0.0358 102 N45 1s -0.0004 0.0023 -0.0015 -0.0011 0.0005 -0.0035 -0.0065 0.0023 -0.0024 0.0038 103 N45 2px 0.0165 0.0386 -0.0226 -0.0309 0.0038 -0.0213 -0.0065 0.0306 -0.0011 0.0060 104 N45 2px -0.2230 0.0212 0.0637 0.1368 0.0482 0.0319 -0.0867 -0.0020 -0.1365 0.0189 105 N45 2py 0.0454 0.0659 -0.0174 0.0036 0.0530 -0.0383 -0.0127 0.0193 -0.0211 0.0117 106 N45 2py 0.1579 0.0511 -0.0130 -0.0935 -0.0632 0.0623 -0.1544 0.0456 0.0113 0.0123 107 N45 2pz -0.0396 -0.0425 0.0306 0.0108 -0.0270 0.0250 0.0315 -0.0187 0.0194 -0.0055 108 N45 2pz -0.0302 -0.0719 -0.0441 -0.0410 -0.1369 0.0573 -0.0569 0.0107 -0.0460 -0.0286 109 N6 1s 0.0012 0.0009 0.0015 0.0007 -0.0013 -0.0019 -0.0029 -0.0018 0.0025 0.0017 110 N6 2px 0.0444 -0.0365 -0.0287 -0.0117 0.0510 0.0206 0.0085 0.0301 -0.0195 -0.0055 111 N6 2px -0.0078 -0.0261 0.0173 -0.0146 -0.0302 -0.0308 0.0842 0.0424 -0.0521 -0.0094 112 N6 2pz 0.0319 -0.0183 -0.0327 -0.0119 0.0267 0.0120 0.0157 0.0191 -0.0196 -0.0018 113 N6 2pz 0.0560 -0.0408 0.0444 0.0467 0.1505 0.0223 -0.0275 -0.0206 0.0443 -0.0155 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7458 2.8926 3.1072 3.2717 3.5184 4.9265 4.9358 4.9661 4.9681 5.2328 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 -0.2700 -0.0022 0.5122 0.3732 0.0000 -0.0224 -0.0007 0.0331 0.0139 2 FE1 1s 0.0009 -1.1027 -0.0094 2.2727 1.7347 0.0002 -0.1096 -0.0035 0.1663 0.0689 3 FE1 1s -0.0088 0.9551 0.0103 -2.5413 -2.2065 -0.0003 0.1471 0.0049 -0.2401 -0.0945 4 FE1 1s 0.0379 -0.0354 -0.0089 3.3703 3.3051 0.0000 -0.3351 -0.0085 0.4243 0.1485 5 FE1 1s -0.0349 -0.1039 0.0246 -1.2765 -1.2564 0.0089 -0.1836 -0.0004 0.0207 0.3297 6 FE1 1s 0.0000 0.0112 0.0010 0.2047 -0.0117 0.0007 -0.0337 0.0000 0.0135 0.0414 7 FE1 2px 0.0890 0.0000 0.0388 -0.0002 0.0000 -0.0013 0.0000 0.0034 0.0001 -0.0001 8 FE1 2px 0.7239 0.0004 0.3214 -0.0013 0.0004 -0.0119 -0.0001 0.0308 0.0005 -0.0007 9 FE1 2px -0.8836 -0.0012 -0.3162 0.0020 -0.0002 0.0182 0.0001 -0.0464 -0.0009 0.0016 10 FE1 2px 0.0194 0.0093 -0.9959 -0.0031 -0.0048 -0.0013 -0.0010 0.0285 0.0013 0.0032 11 FE1 2px 0.0237 0.0026 -0.1258 0.0021 0.0062 -0.0132 -0.0009 -0.0086 0.0010 0.0022 12 FE1 2pz 0.0031 0.0653 0.0001 -0.0172 0.0028 0.0000 0.0012 0.0000 -0.0012 -0.0007 13 FE1 2pz 0.0251 0.5351 0.0009 -0.1426 0.0239 -0.0001 0.0107 0.0002 -0.0108 -0.0088 14 FE1 2pz -0.0306 -0.6319 -0.0012 0.2793 0.1004 0.0002 -0.0262 -0.0006 0.0365 0.0249 15 FE1 2pz -0.0017 -0.2553 -0.0003 -2.3257 -1.8030 -0.0014 0.2730 0.0069 -0.3000 -0.2096 16 FE1 2pz 0.0047 0.0228 -0.0045 -0.1151 0.0839 -0.0023 0.0728 0.0009 -0.0332 -0.1205 17 FE1 3d0 0.0025 -0.0407 -0.0002 -0.0615 -0.0468 -0.0001 0.0170 0.0004 -0.0184 -0.0079 18 FE1 3d0 -0.0065 0.1739 0.0020 0.3183 0.0838 0.0004 -0.0625 -0.0013 0.0483 0.0335 19 FE1 3d0 0.0042 -0.2051 -0.0059 1.0290 0.7320 -0.0010 -0.0544 -0.0028 0.1605 0.0763 20 FE1 3d1+ -0.0483 0.0009 -0.1276 -0.0005 -0.0007 -0.0028 0.0000 -0.0026 -0.0001 0.0006 21 FE1 3d1+ 0.3412 -0.0037 0.6634 0.0001 0.0019 -0.0026 0.0001 0.0394 0.0008 -0.0032 22 FE1 3d1+ -0.0560 -0.0016 0.3048 0.0063 0.0050 0.0066 -0.0010 -0.0201 -0.0014 -0.0029 23 FE1 3d2+ 0.0774 0.0001 0.0407 -0.0002 -0.0004 0.0000 0.0000 0.0012 0.0000 0.0004 24 FE1 3d2+ -0.3610 0.0009 -0.3091 0.0002 0.0008 0.0035 0.0001 -0.0215 -0.0001 -0.0007 25 FE1 3d2+ 0.2732 0.0043 -0.2981 0.0030 -0.0026 -0.0036 -0.0008 0.0343 -0.0009 0.0004 26 FE1 4f0 -0.0009 -0.0107 0.0005 0.0245 -0.0873 0.0002 -0.0163 0.0006 -0.0803 -0.7055 27 FE1 4f1+ 0.0090 -0.0001 0.0410 0.0005 0.0010 -0.0070 -0.0001 0.0607 0.0010 0.1599 28 FE1 4f2+ -0.0274 0.0003 -0.0709 0.0002 0.0000 0.0049 0.0000 -0.0582 -0.0006 0.0721 29 FE1 4f3+ -0.0011 -0.0201 0.0004 -0.0221 -0.0865 -0.0001 0.0211 0.0015 -0.0848 0.6804 30 FE2 1s 0.0017 -0.3536 -0.0028 -0.4408 0.2331 0.0002 0.0170 -0.0003 0.0238 -0.0200 31 FE2 1s 0.0084 -1.5447 -0.0128 -2.0213 1.0989 0.0010 0.0846 -0.0013 0.1223 -0.0996 32 FE2 1s -0.0127 1.6402 0.0148 2.4251 -1.3971 -0.0011 -0.1166 0.0021 -0.1816 0.1354 33 FE2 1s 0.0177 -1.4795 -0.0147 -3.5581 1.2951 0.0014 0.1809 -0.0017 0.1896 -0.2782 34 FE2 1s 0.0150 0.6543 -0.0206 1.1698 0.5519 -0.0099 0.2353 0.0019 -0.0642 -0.2951 35 FE2 1s 0.0042 -0.0276 -0.0008 -0.1834 0.0024 -0.0006 0.0365 0.0001 -0.0238 -0.0370 36 FE2 2px 0.0088 -0.0001 0.0066 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 37 FE2 2px 0.0722 -0.0009 0.0566 0.0007 0.0004 -0.0005 0.0003 0.0007 0.0000 -0.0018 38 FE2 2px -0.1299 0.0009 -0.0244 -0.0014 -0.0005 0.0008 -0.0005 0.0144 0.0002 0.0025 39 FE2 2px 0.1271 -0.0002 -0.3611 0.0046 -0.0004 0.0078 0.0014 -0.2275 -0.0033 0.0032 40 FE2 2px -0.0337 0.0015 -0.0698 0.0021 0.0024 0.0004 0.0023 -0.0027 -0.0005 -0.0021 41 FE2 2pz -0.0007 -0.0252 -0.0002 -0.0076 0.0127 -0.0001 0.0013 0.0001 0.0002 -0.0007 42 FE2 2pz -0.0056 -0.2098 -0.0018 -0.0627 0.1076 -0.0005 0.0118 0.0005 0.0017 -0.0060 43 FE2 2pz 0.0063 0.3079 0.0034 0.2149 -0.2643 0.0008 -0.0289 -0.0008 -0.0205 0.0188 44 FE2 2pz 0.0142 -0.6219 -0.0137 -2.5233 0.7274 -0.0031 0.2482 0.0041 0.1137 -0.2286 45 FE2 2pz 0.0103 0.0624 -0.0047 -0.0554 0.1981 -0.0023 0.1031 -0.0008 -0.0394 -0.0992 46 FE2 3d0 0.0015 0.0057 0.0004 0.0884 -0.0295 0.0001 -0.0079 -0.0001 0.0008 0.0159 47 FE2 3d0 -0.0018 -0.0084 -0.0014 -0.4291 0.0116 -0.0004 0.0406 0.0008 -0.0153 -0.0606 48 FE2 3d0 0.0113 -0.4561 -0.0041 -1.0519 0.1216 0.0013 0.1202 0.0008 0.0172 -0.0372 49 FE2 3d1+ -0.0542 -0.0007 0.0696 -0.0004 0.0003 -0.0010 0.0001 0.0193 0.0000 -0.0001 50 FE2 3d1+ 0.1094 0.0029 -0.3192 0.0017 -0.0012 0.0076 0.0000 -0.0980 -0.0006 0.0030 51 FE2 3d1+ -0.0033 0.0021 -0.1200 0.0090 0.0079 0.0005 -0.0003 -0.0945 -0.0035 0.0011 52 FE2 3d2+ -0.0154 -0.0005 0.0126 -0.0005 -0.0005 0.0009 0.0002 0.0098 0.0000 -0.0003 53 FE2 3d2+ 0.0289 0.0021 -0.1026 0.0025 0.0021 -0.0035 -0.0007 -0.0543 -0.0003 0.0021 54 FE2 3d2+ 0.1591 -0.0022 -0.1615 -0.0088 -0.0123 -0.0036 0.0045 -0.0205 -0.0004 -0.0006 55 FE2 4f0 0.0002 -0.0001 -0.0003 0.0175 0.0825 -0.0022 0.6820 0.0132 -0.7208 -0.0160 56 FE2 4f1+ 0.0026 0.0000 0.0342 0.0003 -0.0002 0.8056 0.0066 -0.5886 -0.0072 0.0045 57 FE2 4f2+ -0.0060 -0.0005 0.0424 -0.0003 0.0004 -0.5924 -0.0015 -0.8017 -0.0144 0.0049 58 FE2 4f3+ -0.0005 0.0079 0.0005 0.0358 -0.0676 -0.0064 0.7292 -0.0086 0.6759 -0.0152 59 H1 1s 0.5421 0.2535 -0.3675 -0.0479 0.1105 -0.0061 -0.0042 0.0119 -0.0037 -0.0018 60 H1 1s 0.0285 0.0430 -0.0746 0.0409 -0.3459 -0.0315 0.0170 0.0395 -0.0606 0.0057 61 H23 1s -0.5910 0.5080 0.3697 -0.0947 0.2316 0.0060 -0.0091 -0.0116 -0.0073 -0.0014 62 H23 1s -0.0166 0.0791 0.0820 0.0789 -0.7054 0.0324 0.0343 -0.0386 -0.1238 0.0331 63 O1 1s -0.0862 -0.2263 1.3953 0.2250 -0.9648 0.0056 -0.0049 0.1400 -0.1326 0.0014 64 O1 1s -0.2857 -0.2094 2.5024 0.3047 -1.9228 0.0188 -0.0053 0.2384 -0.2733 -0.0029 65 O1 2px 0.1880 -0.0493 0.0961 0.0527 -0.1782 -0.0114 -0.0017 0.0456 -0.0339 -0.0006 66 O1 2px -0.7138 -0.1340 -0.4046 -0.1051 0.9709 0.0332 -0.0023 -0.1584 0.1786 0.0023 67 O1 2px -0.0324 -0.2265 0.3187 -0.0002 0.3954 0.0246 -0.0232 0.0099 0.0579 -0.0130 68 O1 2pz -0.0965 0.0526 -0.0523 0.0523 0.0064 0.0086 -0.0033 0.0292 -0.0222 0.0010 69 O1 2pz 0.3305 -0.1954 0.2598 -0.4657 -0.0724 -0.0163 0.0342 -0.1003 0.0460 -0.0248 70 O1 2pz -0.0820 0.1202 -0.0147 0.6953 0.2755 0.0058 -0.0164 -0.0045 0.0198 -0.0167 71 O1 3d0 0.3529 0.1413 -0.0389 0.0135 0.1755 0.0008 -0.0050 0.0164 0.0126 0.0027 72 O1 3d1+ -0.4931 0.1961 -0.1937 0.2225 0.0085 0.0017 -0.0141 0.0340 -0.0141 0.0122 73 O1 3d2+ -0.3213 -0.3281 0.5065 0.0888 -0.2348 0.0013 0.0020 0.0178 -0.0218 0.0004 74 O23 1s 0.0375 -0.4271 -1.3890 0.4561 -1.9465 -0.0056 -0.0071 -0.1341 -0.2717 0.0125 75 O23 1s 0.2067 -0.3713 -2.4861 0.6187 -3.8748 -0.0188 -0.0047 -0.2261 -0.5581 0.0091 76 O23 2px 0.1314 0.0489 -0.0724 -0.0530 0.1775 0.0078 0.0015 0.0210 0.0347 -0.0019 77 O23 2px -0.4632 0.1370 0.2230 0.1065 -0.9681 -0.0092 0.0026 -0.0462 -0.1808 0.0073 78 O23 2px 0.1795 0.2166 0.2174 -0.0081 -0.4181 0.0235 0.0218 0.0569 -0.0588 0.0168 79 O23 2py 0.1643 0.0835 0.1498 -0.0932 0.3090 -0.0178 0.0027 0.0390 0.0602 -0.0089 80 O23 2py -0.6464 0.2430 -0.5774 0.1876 -1.6817 0.0441 0.0042 -0.1483 -0.3145 0.0269 81 O23 2py -0.1334 0.3819 0.2547 -0.0012 -0.6884 0.0156 0.0360 -0.0212 -0.1001 0.0293 82 O23 2pz 0.1026 0.1056 0.0529 0.1061 0.0142 -0.0087 -0.0063 -0.0282 -0.0456 0.0091 83 O23 2pz -0.3453 -0.3889 -0.2624 -0.9388 -0.1508 0.0162 0.0671 0.0993 0.0955 -0.0646 84 O23 2pz 0.0829 0.2538 -0.0003 1.4105 0.5732 -0.0111 -0.0397 0.0031 0.0409 -0.0269 85 O23 3d2- 0.2292 -0.5691 -0.2126 0.1548 -0.4116 -0.0035 0.0035 -0.0045 -0.0381 0.0017 86 O23 3d1- -0.4609 -0.3406 -0.1889 -0.3893 -0.0164 -0.0022 0.0245 0.0334 0.0256 -0.0223 87 O23 3d0 -0.3911 0.2861 0.0381 0.0280 0.3534 -0.0009 -0.0099 -0.0169 0.0248 0.0024 88 O23 3d1+ -0.2340 -0.1968 -0.0681 -0.2223 -0.0076 0.0068 0.0141 0.0098 0.0145 -0.0146 89 O23 3d2+ -0.3098 0.3242 0.6462 -0.0901 0.2387 -0.0037 -0.0022 0.0259 0.0223 -0.0042 90 N12 1s 0.0030 0.0024 0.0070 -0.0026 -0.0029 0.0059 0.0252 -0.0060 -0.0499 -0.0265 91 N12 2px 0.0323 0.0098 0.0186 -0.0038 0.0066 0.0006 0.0030 -0.0020 -0.0061 -0.0025 92 N12 2px -0.0549 -0.0763 0.2374 0.1172 0.1025 -0.0020 -0.0016 0.0059 0.0244 -0.0014 93 N12 2py 0.0387 0.0171 0.0313 -0.0069 0.0113 0.0006 0.0053 0.0017 -0.0104 -0.0059 94 N12 2py 0.0865 -0.1274 -0.1056 0.2068 0.1757 0.0001 -0.0034 0.0117 0.0406 0.0027 95 N12 2pz 0.0338 0.0022 0.0224 0.0126 0.0309 0.0014 0.0031 0.0011 -0.0051 -0.0020 96 N12 2pz 0.0235 0.0973 -0.0832 0.1235 0.1554 -0.0024 -0.0128 0.0053 -0.0043 -0.0102 97 N3 1s -0.0027 0.0015 -0.0065 -0.0013 -0.0015 -0.0056 0.0123 0.0084 -0.0247 -0.0224 98 N3 2px 0.0531 -0.0105 0.0397 0.0022 -0.0087 0.0004 -0.0022 0.0008 0.0045 0.0024 99 N3 2px 0.0412 0.0748 0.0306 -0.1174 -0.1013 -0.0001 0.0015 0.0141 -0.0238 -0.0015 100 N3 2pz -0.0271 0.0014 -0.0219 0.0043 0.0126 -0.0017 0.0023 -0.0003 -0.0040 -0.0029 101 N3 2pz -0.0224 0.0484 0.0823 0.0660 0.0835 0.0026 -0.0071 -0.0058 -0.0023 -0.0040 102 N45 1s -0.0008 -0.0039 0.0055 0.0155 -0.0061 0.0015 -0.0278 0.0310 -0.0155 0.0962 103 N45 2px 0.0022 0.0000 -0.0043 0.0104 0.0026 0.0033 -0.0037 0.0082 0.0000 0.0071 104 N45 2px -0.1083 -0.1020 0.1477 -0.1178 0.0225 -0.0056 0.0028 0.0071 -0.0010 -0.0046 105 N45 2py -0.0065 -0.0009 0.0202 0.0180 0.0053 -0.0025 -0.0073 0.0068 -0.0004 0.0124 106 N45 2py 0.0623 -0.1751 -0.0509 -0.2113 0.0262 0.0069 0.0135 -0.0195 -0.0001 -0.0070 107 N45 2pz 0.0061 0.0213 -0.0173 -0.0030 -0.0036 -0.0028 0.0029 -0.0060 -0.0062 -0.0086 108 N45 2pz -0.0155 -0.0072 0.0508 0.1738 -0.1107 0.0062 0.0146 0.0332 -0.0031 0.0116 109 N6 1s 0.0011 -0.0013 -0.0057 0.0083 -0.0035 -0.0008 -0.0204 -0.0169 -0.0018 0.0459 110 N6 2px -0.0051 0.0003 0.0153 -0.0098 -0.0023 -0.0009 0.0046 0.0093 0.0000 -0.0070 111 N6 2px -0.0038 0.0980 0.0297 0.1160 -0.0206 0.0009 -0.0066 -0.0110 0.0003 0.0035 112 N6 2pz -0.0068 0.0102 0.0178 -0.0021 -0.0019 0.0025 0.0019 0.0053 -0.0032 -0.0042 113 N6 2pz 0.0172 -0.0028 -0.0538 0.0912 -0.0532 -0.0057 0.0062 -0.0302 -0.0026 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2375 5.3046 5.3143 5.4450 5.5477 5.5672 5.6864 40.0791 40.1132 40.4818 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0031 -0.0040 0.0488 -0.0112 -0.0139 -0.0013 -0.0004 0.0000 -0.0008 0.0001 2 FE1 1s -0.0151 -0.0207 0.2551 -0.0497 -0.0830 -0.0079 -0.0027 0.0000 0.0022 -0.0005 3 FE1 1s 0.0202 0.0319 -0.3999 0.0437 0.1645 0.0155 0.0066 0.0000 0.0011 0.0010 4 FE1 1s -0.0300 -0.0608 0.8098 0.0032 -0.6141 -0.0601 -0.0321 0.0000 -0.1069 -0.0014 5 FE1 1s -0.0520 0.0273 -0.4910 0.5732 1.0484 0.1225 0.0702 -0.0003 -0.6965 -0.0089 6 FE1 1s -0.0075 0.0005 -0.0180 0.0166 0.0253 0.0030 0.0020 0.0000 -0.0825 -0.0007 7 FE1 2px -0.0002 -0.0025 -0.0002 0.0000 0.0000 0.0011 -0.0031 0.0398 0.0001 1.2429 8 FE1 2px -0.0021 -0.0236 -0.0016 -0.0003 0.0003 0.0101 -0.0299 0.0235 0.0001 0.7966 9 FE1 2px 0.0096 0.0187 0.0015 0.0006 0.0003 -0.0227 0.0433 -0.0062 -0.0001 -0.4225 10 FE1 2px 0.0109 0.3437 0.0287 0.0022 -0.0241 0.3264 -0.0484 -0.1318 0.0001 0.2248 11 FE1 2px -0.0018 0.0200 0.0011 0.0026 -0.0249 0.1493 0.1564 -0.0353 0.0001 0.0590 12 FE1 2pz 0.0001 -0.0003 0.0021 -0.0016 0.0112 0.0010 0.0007 0.0001 0.0838 0.0256 13 FE1 2pz 0.0010 -0.0029 0.0221 -0.0150 0.1060 0.0097 0.0067 0.0001 0.0506 0.0164 14 FE1 2pz -0.0029 0.0028 -0.0050 0.0275 -0.1988 -0.0182 -0.0121 0.0000 -0.0245 -0.0088 15 FE1 2pz 0.0354 0.0300 -0.4910 0.0317 0.9615 0.0887 0.0532 0.0001 0.2048 0.0069 16 FE1 2pz 0.0212 -0.0017 0.0719 -0.0880 -0.2202 -0.0248 -0.0147 0.0001 0.2279 0.0025 17 FE1 3d0 0.0014 0.0001 -0.0026 0.0059 0.0208 0.0019 0.0013 0.0000 0.0006 0.0001 18 FE1 3d0 -0.0057 0.0007 -0.0005 -0.0467 -0.0830 -0.0072 -0.0047 0.0000 -0.0251 -0.0002 19 FE1 3d0 -0.0129 -0.0142 0.2410 -0.1359 -0.4237 -0.0446 -0.0292 0.0000 0.0082 -0.0029 20 FE1 3d1+ 0.0037 0.0260 0.0024 0.0002 0.0003 0.0055 -0.0109 -0.0032 0.0000 -0.0021 21 FE1 3d1+ -0.0169 -0.1552 -0.0141 -0.0007 -0.0041 -0.0318 0.0936 0.0251 0.0000 0.0202 22 FE1 3d1+ -0.0161 -0.1181 -0.0045 -0.0011 0.0520 -0.2674 -0.4383 0.0540 0.0000 -0.0830 23 FE1 3d2+ 0.0018 -0.0163 -0.0016 0.0001 0.0000 -0.0060 0.0066 0.0005 0.0000 0.0017 24 FE1 3d2+ -0.0013 0.1007 0.0092 -0.0005 0.0015 0.0327 -0.0618 -0.0080 0.0000 -0.0141 25 FE1 3d2+ -0.0241 0.0459 0.0030 0.0054 -0.0110 -0.0874 0.3595 -0.0291 0.0001 0.0624 26 FE1 4f0 0.1256 -0.0532 0.6631 0.1766 -0.0034 0.0009 0.0087 0.0000 0.0021 0.0000 27 FE1 4f1+ 0.8913 0.4168 0.0351 -0.0008 0.0052 0.0277 0.0006 -0.0016 0.0000 -0.0006 28 FE1 4f2+ 0.4168 -0.8989 -0.0745 0.0019 -0.0071 -0.0262 -0.0280 0.0015 0.0000 0.0008 29 FE1 4f3+ -0.1213 -0.0590 0.7020 0.0807 -0.0744 -0.0069 -0.0023 0.0000 0.0004 0.0000 30 FE2 1s 0.0035 -0.0025 0.0296 0.0131 0.0116 0.0016 0.0009 0.0000 -0.0032 0.0000 31 FE2 1s 0.0177 -0.0129 0.1510 0.0776 0.0608 0.0079 0.0044 0.0000 0.0290 0.0000 32 FE2 1s -0.0239 0.0184 -0.2158 -0.1480 -0.0928 -0.0114 -0.0065 0.0000 -0.0573 -0.0002 33 FE2 1s 0.0494 -0.0169 0.1658 0.4534 0.3910 0.0435 0.0240 0.0001 0.0829 0.0030 34 FE2 1s 0.0474 -0.0206 0.4079 -0.6396 -1.0152 -0.1197 -0.0680 0.0004 0.7854 0.0067 35 FE2 1s 0.0063 0.0006 0.0040 -0.0130 -0.0321 -0.0046 -0.0026 0.0000 0.0618 0.0012 36 FE2 2px -0.0010 -0.0026 -0.0002 0.0000 -0.0001 0.0022 -0.0020 1.2427 -0.0005 -0.0408 37 FE2 2px -0.0101 -0.0247 -0.0018 -0.0001 -0.0011 0.0216 -0.0193 0.7950 -0.0003 -0.0281 38 FE2 2px 0.0135 0.0358 0.0025 0.0002 0.0008 -0.0277 0.0351 -0.4192 0.0002 0.0209 39 FE2 2px 0.0230 -0.0310 0.0002 -0.0038 0.0240 -0.0933 -0.2632 0.2398 -0.0001 -0.1259 40 FE2 2px -0.0074 0.0058 0.0016 -0.0005 0.0246 -0.2201 -0.0780 0.0611 0.0000 -0.0389 41 FE2 2pz 0.0001 -0.0001 0.0008 0.0105 0.0021 0.0001 0.0000 0.0005 1.2417 -0.0019 42 FE2 2pz 0.0009 -0.0006 0.0069 0.1015 0.0207 0.0009 0.0004 0.0003 0.7993 -0.0013 43 FE2 2pz -0.0030 0.0028 -0.0326 -0.1941 -0.0408 -0.0018 -0.0010 -0.0002 -0.4342 0.0007 44 FE2 2pz 0.0389 -0.0096 0.0747 0.7473 0.4458 0.0336 0.0225 0.0002 0.3983 0.0035 45 FE2 2pz 0.0161 -0.0042 0.0898 -0.1807 -0.2404 -0.0269 -0.0163 0.0001 0.2147 0.0031 46 FE2 3d0 -0.0027 0.0012 -0.0131 -0.0187 -0.0146 -0.0010 -0.0009 0.0000 -0.0048 0.0000 47 FE2 3d0 0.0105 -0.0024 0.0219 0.0681 0.0859 0.0063 0.0049 0.0000 0.0207 0.0004 48 FE2 3d0 0.0068 -0.0052 0.0154 0.2490 0.2926 0.0397 0.0184 0.0002 0.0987 0.0009 49 FE2 3d1+ -0.0007 -0.0066 -0.0005 -0.0001 0.0001 -0.0065 0.0062 0.0006 0.0000 0.0032 50 FE2 3d1+ 0.0165 0.0472 0.0039 0.0009 -0.0030 0.0696 -0.0447 -0.0090 0.0000 -0.0229 51 FE2 3d1+ 0.0035 -0.0225 0.0012 0.0014 0.0556 -0.5328 -0.1175 0.0956 0.0001 -0.0619 52 FE2 3d2+ -0.0016 -0.0036 -0.0004 -0.0004 -0.0002 -0.0032 0.0068 0.0006 0.0000 0.0003 53 FE2 3d2+ 0.0108 0.0276 0.0027 0.0020 -0.0008 0.0412 -0.0436 -0.0060 0.0000 -0.0054 54 FE2 3d2+ 0.0031 -0.0184 -0.0039 -0.0090 0.0091 -0.2506 0.2142 0.0538 -0.0002 -0.0156 55 FE2 4f0 0.0026 0.0050 -0.0747 -0.0139 0.0557 0.0121 0.0016 0.0000 0.0007 0.0000 56 FE2 4f1+ 0.0211 0.0517 0.0036 0.0038 0.0035 -0.0146 -0.0098 -0.0001 0.0000 -0.0018 57 FE2 4f2+ 0.0218 0.0577 0.0034 0.0058 0.0038 -0.0208 0.0001 0.0000 0.0000 -0.0012 58 FE2 4f3+ 0.0026 -0.0049 0.0624 0.0438 -0.0097 -0.0008 -0.0003 0.0000 0.0009 0.0000 59 H1 1s -0.0050 0.0003 -0.0085 -0.0014 0.0092 -0.0261 0.0398 0.0135 0.0022 0.0152 60 H1 1s -0.0425 -0.0530 -0.0886 -0.1435 0.0764 -0.0146 0.0165 0.0331 -0.0141 0.0321 61 H23 1s 0.0057 0.0015 -0.0162 -0.0014 0.0179 0.0279 -0.0378 -0.0135 0.0044 -0.0154 62 H23 1s 0.0343 0.0699 -0.1634 -0.2878 0.1531 0.0361 -0.0019 -0.0332 -0.0282 -0.0317 63 O1 1s -0.0121 -0.1854 -0.2255 -0.0841 0.0316 0.0450 -0.0629 -0.0009 -0.0070 0.0051 64 O1 1s -0.0132 -0.3524 -0.4611 -0.1859 0.1006 0.1390 -0.2039 -0.0363 -0.0374 -0.0377 65 O1 2px -0.0183 -0.0473 -0.0574 -0.0338 0.0186 -0.0125 0.0197 0.0156 0.0025 0.0186 66 O1 2px 0.0584 0.1934 0.2956 0.1843 -0.1248 0.0631 -0.1076 -0.0512 0.0183 -0.0638 67 O1 2px 0.0268 -0.0315 0.0740 0.1431 -0.0822 0.1334 -0.2005 -0.0448 0.0222 -0.0446 68 O1 2pz -0.0148 0.0213 0.0267 -0.0026 0.0006 0.0121 0.0050 -0.0006 0.0042 -0.0023 69 O1 2pz 0.0372 -0.1141 -0.0953 0.0480 0.0597 -0.0656 -0.0196 0.0347 0.0082 -0.0170 70 O1 2pz -0.0017 -0.0167 0.1502 -0.2262 -0.3598 -0.1180 -0.0379 0.0933 0.0710 -0.0887 71 O1 3d0 0.0054 -0.0120 0.0098 0.0122 -0.0168 -0.0104 0.0122 0.0014 0.0039 0.0031 72 O1 3d1+ -0.0066 0.0533 0.0349 -0.0126 -0.0159 0.0027 -0.0056 -0.0016 -0.0019 -0.0080 73 O1 3d2+ -0.0045 -0.0386 -0.0393 -0.0145 0.0076 -0.0056 0.0092 0.0030 -0.0006 0.0072 74 O23 1s 0.0122 0.2364 -0.4014 -0.1661 0.0685 -0.0330 0.0640 0.0009 -0.0139 -0.0054 75 O23 1s 0.0173 0.4562 -0.8280 -0.3679 0.2074 -0.1052 0.2125 0.0362 -0.0747 0.0390 76 O23 2px 0.0056 -0.0330 0.0506 0.0335 -0.0188 -0.0013 -0.0148 0.0089 -0.0025 0.0087 77 O23 2px -0.0086 0.0962 -0.2702 -0.1832 0.1254 0.0284 0.0213 -0.0337 -0.0183 -0.0364 78 O23 2px 0.0041 -0.0726 -0.0851 -0.1464 0.0817 -0.0518 0.1509 -0.0623 -0.0223 -0.0438 79 O23 2py -0.0231 -0.0499 0.0883 0.0574 -0.0338 -0.0200 0.0279 0.0129 -0.0044 0.0170 80 O23 2py 0.0692 0.2416 -0.4623 -0.3147 0.2212 0.0982 -0.1130 -0.0398 -0.0316 -0.0529 81 O23 2py 0.0167 0.0220 -0.1283 -0.2496 0.1431 0.2069 -0.2983 -0.0158 -0.0384 -0.0249 82 O23 2pz 0.0125 -0.0277 0.0476 -0.0052 0.0043 -0.0111 -0.0041 0.0006 0.0083 0.0025 83 O23 2pz -0.0195 0.1345 -0.1607 0.0974 0.1004 0.0782 0.0258 -0.0348 0.0163 0.0170 84 O23 2pz 0.0063 -0.0086 0.3056 -0.4367 -0.7415 -0.0067 -0.0332 -0.0932 0.1424 0.0879 85 O23 3d2- -0.0040 0.0283 -0.0599 -0.0252 0.0144 0.0057 -0.0041 -0.0048 -0.0010 -0.0083 86 O23 3d1- 0.0048 0.0533 -0.0480 0.0207 0.0292 0.0041 -0.0098 -0.0053 0.0032 -0.0041 87 O23 3d0 -0.0063 0.0098 0.0229 0.0243 -0.0332 0.0055 -0.0151 -0.0014 0.0078 -0.0034 88 O23 3d1+ -0.0071 0.0286 -0.0277 0.0127 0.0158 0.0067 0.0095 0.0060 0.0019 -0.0093 89 O23 3d2+ -0.0150 -0.0453 0.0322 0.0143 -0.0084 -0.0066 0.0093 -0.0024 0.0006 0.0005 90 N12 1s 0.0154 0.0024 -0.1314 0.3028 -1.2053 0.0283 0.7827 -0.0025 -0.0003 -0.0036 91 N12 2px 0.0020 -0.0081 -0.0085 0.0200 -0.0598 -0.0051 0.0243 0.0023 0.0004 0.0028 92 N12 2px 0.0076 -0.0377 0.0288 -0.0358 0.0304 0.0755 0.0370 -0.0110 0.0165 -0.0234 93 N12 2py -0.0014 -0.0051 -0.0144 0.0347 -0.1060 0.0068 0.0661 -0.0009 0.0007 0.0060 94 N12 2py -0.0062 0.0224 0.0605 -0.0595 0.0746 -0.0454 0.0088 0.0018 0.0286 0.0182 95 N12 2pz 0.0026 -0.0054 0.0002 0.0254 -0.0843 0.0075 0.0461 0.0004 0.0014 0.0047 96 N12 2pz -0.0013 0.0297 0.0257 -0.0083 0.0365 0.0237 0.0421 -0.0113 -0.0075 0.0154 97 N3 1s -0.0024 0.0371 -0.0503 0.1405 -0.5063 -0.1861 -0.8912 0.0025 -0.0001 0.0030 98 N3 2px -0.0021 -0.0106 0.0027 -0.0116 0.0251 0.0096 0.0363 0.0004 -0.0004 0.0062 99 N3 2px 0.0006 0.0105 -0.0318 0.0361 -0.0407 -0.0099 0.0190 -0.0040 -0.0165 0.0040 100 N3 2pz -0.0017 0.0084 -0.0014 0.0181 -0.0575 -0.0264 -0.0910 -0.0004 0.0007 -0.0045 101 N3 2pz 0.0013 -0.0361 0.0102 -0.0026 0.0235 -0.0182 -0.0367 0.0113 -0.0037 -0.0147 102 N45 1s -0.0064 0.0348 -0.1881 1.1246 0.3903 -0.8319 0.1531 -0.0034 0.0182 -0.0021 103 N45 2px -0.0008 0.0034 -0.0121 0.0597 0.0149 -0.0262 0.0089 0.0029 -0.0056 0.0017 104 N45 2px -0.0052 -0.0155 0.0153 -0.0532 0.0250 -0.0742 -0.0636 -0.0262 -0.0138 -0.0116 105 N45 2py -0.0019 0.0002 -0.0214 0.1046 0.0293 -0.0757 0.0079 0.0054 -0.0098 -0.0011 106 N45 2py 0.0049 -0.0090 0.0257 -0.1027 0.0154 0.0455 0.0612 0.0157 -0.0240 0.0050 107 N45 2pz 0.0005 -0.0003 0.0133 -0.0767 -0.0245 0.0529 -0.0034 -0.0043 0.0062 -0.0002 108 N45 2pz -0.0026 0.0048 0.0084 0.0173 0.0056 0.0486 0.0109 -0.0172 0.0161 0.0117 109 N6 1s -0.0205 -0.0146 -0.0968 0.5710 0.0924 0.8614 -0.1394 0.0034 0.0091 0.0021 110 N6 2px 0.0019 -0.0010 0.0123 -0.0602 -0.0065 -0.0795 0.0106 0.0062 0.0056 -0.0001 111 N6 2px -0.0011 -0.0105 -0.0165 0.0520 -0.0140 -0.0156 0.0163 0.0005 0.0138 -0.0013 112 N6 2pz 0.0018 -0.0012 0.0067 -0.0394 -0.0052 -0.0550 0.0027 0.0043 0.0031 0.0002 113 N6 2pz -0.0007 -0.0069 0.0042 0.0106 0.0099 -0.0419 -0.0099 0.0173 0.0081 -0.0119 Orbital 111 112 113 Energy 40.5178 56.1303 56.5570 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2620 -1.6780 2 FE1 1s -0.0248 0.2392 -1.6402 3 FE1 1s 0.0465 -0.1207 0.9826 4 FE1 1s -0.0712 0.0347 -0.8605 5 FE1 1s -0.4122 0.1841 0.4574 6 FE1 1s -0.0356 -0.0076 -0.0222 7 FE1 2px -0.0256 0.0000 0.0000 8 FE1 2px -0.0164 0.0000 0.0000 9 FE1 2px 0.0087 0.0000 0.0000 10 FE1 2px -0.0046 0.0000 0.0000 11 FE1 2px -0.0012 0.0000 -0.0001 12 FE1 2pz 1.2411 -0.0021 0.0109 13 FE1 2pz 0.7971 -0.0031 0.0196 14 FE1 2pz -0.4280 0.0032 -0.0446 15 FE1 2pz 0.3376 0.1151 0.4240 16 FE1 2pz 0.1181 -0.0270 -0.0262 17 FE1 3d0 0.0033 0.0038 0.0080 18 FE1 3d0 -0.0115 -0.0332 -0.0373 19 FE1 3d0 -0.1444 -0.0512 -0.2225 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0004 0.0000 0.0000 22 FE1 3d1+ 0.0017 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0003 0.0000 0.0000 25 FE1 3d2+ -0.0013 0.0000 0.0000 26 FE1 4f0 0.0013 0.0036 -0.0009 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0003 0.0009 -0.0035 30 FE2 1s 0.0008 1.6759 0.2710 31 FE2 1s 0.0011 1.6292 0.2807 32 FE2 1s -0.0095 -0.9569 -0.1902 33 FE2 1s 0.1466 0.7182 0.2807 34 FE2 1s 0.3105 -0.4008 -0.2876 35 FE2 1s 0.0583 0.0134 0.0158 36 FE2 2px 0.0008 0.0000 0.0000 37 FE2 2px 0.0005 0.0000 0.0000 38 FE2 2px -0.0004 0.0000 0.0000 39 FE2 2px 0.0026 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0855 0.0127 -0.0007 42 FE2 2pz -0.0581 0.0223 -0.0005 43 FE2 2pz 0.0329 -0.0465 -0.0047 44 FE2 2pz 0.1733 0.2909 0.2471 45 FE2 2pz 0.1439 -0.0410 -0.0394 46 FE2 3d0 0.0005 -0.0073 -0.0075 47 FE2 3d0 0.0179 0.0299 0.0523 48 FE2 3d0 0.0566 0.1787 0.1259 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0005 0.0000 0.0000 51 FE2 3d1+ 0.0013 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0015 -0.0007 0.0034 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0022 -0.0001 59 H1 1s -0.0041 -0.0009 0.0025 60 H1 1s 0.0059 -0.0600 0.0416 61 H23 1s -0.0072 -0.0017 0.0049 62 H23 1s 0.0138 -0.1201 0.0832 63 O1 1s -0.0050 -0.0336 0.0222 64 O1 1s 0.0215 -0.0916 0.0804 65 O1 2px -0.0082 -0.0090 0.0050 66 O1 2px 0.0041 0.0822 -0.0696 67 O1 2px -0.0162 0.0893 -0.0670 68 O1 2pz 0.0035 -0.0049 -0.0039 69 O1 2pz 0.0008 0.0476 0.0599 70 O1 2pz -0.0166 -0.0999 -0.1334 71 O1 3d0 -0.0056 -0.0002 -0.0041 72 O1 3d1+ 0.0038 -0.0113 -0.0118 73 O1 3d2+ -0.0038 -0.0054 0.0033 74 O23 1s -0.0097 -0.0672 0.0445 75 O23 1s 0.0407 -0.1832 0.1607 76 O23 2px 0.0077 0.0090 -0.0050 77 O23 2px -0.0021 -0.0822 0.0696 78 O23 2px 0.0180 -0.0893 0.0672 79 O23 2py 0.0132 0.0156 -0.0087 80 O23 2py -0.0038 -0.1423 0.1205 81 O23 2py 0.0301 -0.1547 0.1161 82 O23 2pz 0.0069 -0.0097 -0.0079 83 O23 2pz 0.0005 0.0952 0.1198 84 O23 2pz -0.0386 -0.2000 -0.2671 85 O23 3d2- -0.0062 -0.0093 0.0057 86 O23 3d1- -0.0062 0.0195 0.0204 87 O23 3d0 -0.0110 -0.0004 -0.0082 88 O23 3d1+ -0.0034 0.0113 0.0118 89 O23 3d2+ 0.0037 0.0054 -0.0033 90 N12 1s -0.0190 -0.0035 -0.0016 91 N12 2px 0.0059 0.0010 -0.0008 92 N12 2px 0.0016 0.0042 -0.0382 93 N12 2py 0.0101 0.0017 -0.0013 94 N12 2py 0.0015 0.0073 -0.0662 95 N12 2pz 0.0061 0.0019 -0.0032 96 N12 2pz 0.0207 -0.0087 -0.0303 97 N3 1s -0.0096 -0.0017 -0.0008 98 N3 2px -0.0061 -0.0010 0.0008 99 N3 2px -0.0012 -0.0042 0.0382 100 N3 2pz 0.0032 0.0009 -0.0016 101 N3 2pz 0.0108 -0.0044 -0.0152 102 N45 1s 0.0002 0.0009 0.0058 103 N45 2px -0.0004 0.0008 -0.0010 104 N45 2px -0.0015 0.0387 0.0109 105 N45 2py -0.0007 0.0015 -0.0017 106 N45 2py -0.0030 0.0672 0.0190 107 N45 2pz 0.0008 -0.0028 0.0012 108 N45 2pz -0.0021 -0.0234 -0.0162 109 N6 1s 0.0001 0.0005 0.0029 110 N6 2px 0.0004 -0.0008 0.0010 111 N6 2px 0.0017 -0.0387 -0.0109 112 N6 2pz 0.0004 -0.0014 0.0006 113 N6 2pz -0.0007 -0.0117 -0.0081 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2809 -2.9615 -1.5329 -0.9094 -0.8472 -0.7836 -0.7720 -0.7257 -0.7137 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0082 1 FE1 2py -0.0001 0.1108 -0.0054 0.0069 -0.0017 0.0095 -0.0038 0.0051 -0.0003 0.0009 2 FE1 2py -0.0006 0.7328 -0.0372 0.0486 -0.0124 0.0674 -0.0269 0.0361 -0.0021 0.0067 3 FE1 2py 0.0001 0.3969 -0.0134 0.0216 -0.0112 0.0311 -0.0196 0.0476 -0.0026 -0.0051 4 FE1 2py -0.0045 0.0062 0.0166 -0.0087 0.0487 -0.0882 -0.0144 0.0041 0.0018 -0.0028 5 FE1 2py -0.0001 0.0004 -0.0016 -0.0126 -0.0364 -0.0391 0.1168 -0.2470 0.0133 0.0339 6 FE1 3d2- -0.0001 0.0008 -0.0105 0.0187 0.0027 0.0400 0.0495 -0.0194 -0.0011 -0.5188 7 FE1 3d2- -0.0001 0.0008 -0.0070 0.0050 0.0011 0.0210 0.0463 -0.0316 0.0001 -0.1567 8 FE1 3d2- 0.0040 -0.0005 -0.0055 0.0334 0.0700 -0.0015 -0.0150 -0.0915 0.0061 0.0500 9 FE1 3d1- 0.0000 0.0001 -0.0147 0.0467 -0.0069 0.0299 0.0129 -0.0503 0.0026 -0.3604 10 FE1 3d1- 0.0011 0.0009 -0.0111 0.0219 -0.0066 0.0148 0.0187 -0.0673 0.0035 -0.1121 11 FE1 3d1- -0.0008 0.0002 0.0044 -0.0102 -0.0537 0.0177 0.1230 -0.2134 0.0093 0.0500 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0019 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0010 -0.0012 -0.0002 -0.0014 -0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0018 0.0002 0.0003 0.0001 -0.0001 0.0000 0.0000 15 FE2 2py -0.1128 -0.0001 -0.0040 0.0055 -0.0095 -0.0083 -0.0003 0.0007 0.0002 0.0003 16 FE2 2py -0.7500 -0.0009 -0.0284 0.0395 -0.0686 -0.0600 -0.0023 0.0053 0.0011 0.0021 17 FE2 2py -0.3817 -0.0005 -0.0066 0.0074 -0.0467 -0.0164 0.0050 0.0087 0.0004 -0.0052 18 FE2 2py 0.0046 0.0002 0.0311 -0.0604 0.0633 0.1341 0.0441 -0.0635 -0.0083 0.0155 19 FE2 2py 0.0005 0.0001 -0.0012 0.0174 0.2582 0.0229 -0.0974 0.0156 -0.0008 0.0228 20 FE2 3d2- -0.0007 0.0002 -0.0117 0.0346 0.0628 -0.0698 0.0290 0.0339 -0.0030 -0.6395 21 FE2 3d2- 0.0001 -0.0001 -0.0097 0.0203 0.0606 -0.0415 0.0145 0.0258 -0.0019 -0.1403 22 FE2 3d2- -0.0044 -0.0006 -0.0020 0.0185 0.0667 -0.0315 0.0531 -0.0862 0.0001 0.0491 23 FE2 3d1- 0.0029 0.0001 0.0193 -0.0864 -0.0750 0.0677 0.0433 0.0046 -0.0032 0.0904 24 FE2 3d1- 0.0019 0.0005 0.0158 -0.0517 -0.0841 0.0355 0.0386 0.0041 -0.0018 0.0125 25 FE2 3d1- 0.0006 -0.0003 0.0066 -0.0500 -0.1868 0.0363 0.1231 -0.0653 -0.0085 -0.0131 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0016 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0009 0.0009 -0.0010 -0.0014 0.0018 0.0011 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0004 -0.0001 0.0001 0.0000 -0.0002 29 H23 1s -0.0004 0.0002 -0.1616 -0.3182 0.0362 -0.0179 -0.0624 -0.0385 0.0035 -0.0386 30 H23 1s -0.0031 0.0009 -0.0177 -0.1373 -0.1238 0.0037 -0.0578 0.1202 -0.0101 -0.0794 31 O1 2py -0.0004 0.0007 0.0038 -0.0671 0.0995 -0.0106 0.4228 0.2183 0.3296 0.0447 32 O1 2py -0.0009 0.0013 0.0011 -0.0510 0.0748 -0.0089 0.3448 0.2002 0.2789 0.0396 33 O1 2py -0.0008 -0.0004 0.0008 -0.0179 -0.1130 0.0115 0.0476 0.1794 0.0736 -0.0419 34 O1 3d2- 0.0004 -0.0006 -0.0003 0.0014 -0.0001 0.0001 0.0016 0.0013 0.0035 0.0008 35 O1 3d1- 0.0003 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0012 -0.0014 -0.0007 36 O23 1s -0.0025 0.0076 0.6240 -0.0945 -0.0179 -0.0263 -0.0499 0.0078 0.0038 -0.0823 37 O23 1s 0.0079 -0.0082 -0.7414 0.1505 -0.0696 0.0575 0.1093 0.1258 -0.0176 0.1380 38 O23 2px 0.0022 -0.0039 0.0212 0.3983 -0.1140 0.0436 -0.2654 -0.0988 0.6371 0.0078 39 O23 2px 0.0010 -0.0028 0.0027 0.3279 -0.1125 0.0392 -0.2160 -0.0730 0.5328 0.0194 40 O23 2px 0.0004 -0.0001 0.0103 0.0649 -0.0140 -0.0023 -0.0448 -0.0498 0.1457 0.0345 41 O23 2py 0.0028 -0.0053 0.0455 0.5600 -0.0019 0.0291 0.3120 0.1256 -0.3769 0.1044 42 O23 2py 0.0005 -0.0022 0.0109 0.4685 -0.0537 0.0260 0.2499 0.1551 -0.3215 0.1142 43 O23 2py -0.0041 -0.0010 0.0212 0.0816 -0.2230 0.0198 0.0049 0.2438 -0.1018 -0.0251 44 O23 2pz -0.0035 -0.0058 0.0034 -0.0385 -0.0347 0.7873 0.0723 -0.1033 -0.0054 -0.0139 45 O23 2pz -0.0063 -0.0049 0.0069 -0.0227 0.0214 0.6470 0.0210 -0.0591 -0.0026 0.0013 46 O23 2pz -0.0084 0.0012 0.0023 -0.0206 -0.2107 0.0855 0.2186 -0.2110 0.0072 0.0279 47 O23 3d2- 0.0008 -0.0011 -0.0216 -0.0162 0.0013 -0.0004 -0.0014 -0.0003 -0.0042 -0.0032 48 O23 3d1- -0.0015 -0.0016 0.0003 -0.0022 0.0044 0.0005 -0.0044 0.0030 0.0017 -0.0039 49 O23 3d0 0.0008 -0.0007 0.0073 0.0164 -0.0032 -0.0043 0.0044 0.0042 -0.0006 0.0017 50 O23 3d1+ -0.0013 -0.0015 -0.0003 -0.0014 0.0039 0.0014 -0.0006 0.0028 -0.0031 -0.0014 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0011 0.0003 0.0023 0.0008 -0.0060 0.0028 52 N12 1s -0.0001 0.0020 -0.0004 0.0022 0.0034 -0.0165 0.0535 -0.1283 0.0067 0.0114 53 N12 2px 0.0000 -0.0014 -0.0002 -0.0051 -0.0117 0.0454 -0.1328 0.3224 -0.0144 -0.0380 54 N12 2px -0.0015 -0.0011 0.0030 -0.0126 -0.0200 0.0416 -0.1307 0.3310 -0.0225 -0.0647 55 N12 2py 0.0000 -0.0023 0.0004 -0.0091 -0.0199 0.0703 -0.2293 0.5501 -0.0304 -0.0630 56 N12 2py -0.0005 -0.0036 -0.0045 -0.0044 -0.0234 0.0975 -0.2901 0.6914 -0.0340 -0.1245 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0062 -0.0182 0.0636 -0.1952 0.4556 -0.0238 -0.0514 58 N12 2pz 0.0001 -0.0023 -0.0021 -0.0004 -0.0022 0.0535 -0.2348 0.5489 -0.0285 -0.0993 59 N3 2py 0.0000 0.0001 0.0004 -0.0001 0.0002 -0.0039 0.0003 -0.0034 0.0017 0.0013 60 N3 2py 0.0008 -0.0009 -0.0050 0.0088 0.0075 0.0146 -0.0314 0.0592 -0.0056 -0.0063 61 N45 1s -0.0020 0.0000 -0.0008 0.0177 0.1329 0.0040 -0.0326 -0.0082 0.0016 0.0110 62 N45 2px 0.0013 0.0000 0.0005 -0.0426 -0.3332 -0.0160 0.0796 0.0235 -0.0014 -0.0354 63 N45 2px 0.0034 0.0004 0.0014 -0.0398 -0.3249 -0.0028 0.0528 0.0420 -0.0003 -0.0480 64 N45 2py 0.0020 0.0000 0.0015 -0.0739 -0.5709 -0.0190 0.1347 0.0372 -0.0079 -0.0570 65 N45 2py 0.0053 -0.0002 -0.0036 -0.0832 -0.7285 -0.0370 0.1713 0.0465 -0.0107 -0.0889 66 N45 2pz -0.0020 0.0000 -0.0007 0.0584 0.4684 0.0207 -0.1046 -0.0293 0.0049 0.0458 67 N45 2pz -0.0012 0.0001 -0.0040 0.0720 0.4988 0.0005 -0.1635 -0.0103 0.0107 0.0608 68 N6 2py 0.0000 0.0000 0.0003 0.0001 0.0039 0.0044 -0.0017 -0.0015 0.0014 0.0023 69 N6 2py -0.0007 -0.0004 -0.0029 -0.0055 -0.0723 -0.0162 0.0376 -0.0125 -0.0002 -0.0024 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1654 -0.1306 -0.0844 -0.0584 -0.0339 -0.0267 -0.0117 Occ. No. 1.0190 0.9810 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0008 -0.0018 -0.0018 0.0016 -0.0024 -0.0011 0.0008 0.0000 0.0002 2 FE1 2py 0.0023 0.0059 -0.0130 -0.0131 0.0118 -0.0175 -0.0077 0.0057 0.0003 0.0011 3 FE1 2py -0.0014 -0.0018 0.0017 0.0081 -0.0020 -0.0154 -0.0032 0.0112 0.0022 -0.0048 4 FE1 2py -0.0280 0.0122 0.0460 -0.2931 0.1219 0.4920 0.3132 -0.1846 -0.0338 0.2104 5 FE1 2py 0.0166 0.0161 -0.0471 0.0629 -2.3045 -0.0645 -1.2466 -0.4460 -0.0664 0.3566 6 FE1 3d2- 0.3464 0.3470 0.5200 0.0158 0.0013 0.0106 0.0222 -0.0023 -0.0020 -0.0434 7 FE1 3d2- 0.1139 0.1076 0.1521 0.0149 -0.0128 -0.0234 -0.0150 -0.0199 -0.0014 -0.0221 8 FE1 3d2- -0.0013 0.0383 -0.0177 -0.0441 0.2732 0.4275 0.3942 0.5333 0.0153 -0.1723 9 FE1 3d1- -0.5094 -0.5117 0.3597 0.0063 0.0203 0.0199 0.0318 0.0173 0.0007 0.0453 10 FE1 3d1- -0.1661 -0.1658 0.1071 0.0192 -0.0042 -0.0093 -0.0002 0.0110 0.0020 0.0304 11 FE1 3d1- 0.0503 0.0025 -0.0967 0.0810 0.2893 -0.2493 0.0219 -0.1306 -0.0087 -0.0176 12 FE1 4f3- 0.0001 0.0000 -0.0001 -0.0001 -0.0003 0.0001 0.0001 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0001 0.0000 0.0003 0.0001 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0020 14 FE1 4f1- 0.0003 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0000 -0.0005 15 FE2 2py -0.0007 0.0016 0.0007 -0.0042 -0.0003 -0.0015 -0.0023 0.0053 0.0005 0.0033 16 FE2 2py -0.0050 0.0118 0.0054 -0.0305 -0.0025 -0.0109 -0.0173 0.0391 0.0035 0.0246 17 FE2 2py 0.0059 -0.0044 -0.0023 0.0045 -0.0110 -0.0024 -0.0045 0.0063 0.0027 0.0218 18 FE2 2py 0.0214 -0.0251 -0.0446 -0.1648 0.2525 0.2882 0.3584 -0.0733 -0.0274 -0.4050 19 FE2 2py -0.0310 0.0293 0.0379 1.6108 1.2784 -1.0876 -0.1467 1.5633 0.0566 -0.7298 20 FE2 3d2- -0.0883 0.0864 -0.6368 0.0094 0.0029 0.0545 -0.0228 -0.0218 0.0005 0.0106 21 FE2 3d2- -0.0298 0.0263 -0.1322 0.0126 0.0157 -0.0098 -0.0074 -0.0029 0.0030 -0.0099 22 FE2 3d2- -0.0012 0.0229 -0.0024 -0.1316 -0.2718 0.1837 0.0715 0.1084 -0.0594 0.1586 23 FE2 3d1- -0.6422 0.6360 0.0893 0.0230 0.0235 -0.0004 -0.0309 -0.0206 -0.0009 -0.0028 24 FE2 3d1- -0.1384 0.1300 0.0094 -0.0204 0.0090 0.0455 0.0034 -0.0093 0.0014 0.0069 25 FE2 3d1- 0.0732 -0.0642 -0.0791 0.2671 0.1419 -0.1949 0.0514 0.2483 -0.0390 -0.1205 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0002 0.0001 -0.0004 -0.0002 0.0022 0.0001 27 FE2 4f2- 0.0000 0.0000 0.0008 0.0006 0.0005 0.0011 -0.0004 -0.0026 -0.0004 -0.0006 28 FE2 4f1- 0.0008 -0.0006 0.0000 -0.0001 0.0001 0.0009 -0.0006 0.0019 0.0001 0.0004 29 H23 1s 0.0056 -0.0416 0.0124 0.0014 0.0113 -0.0446 -0.0747 -0.0379 -0.0027 -0.0409 30 H23 1s 0.0126 -0.0664 0.0233 -0.2286 0.0547 0.6044 0.6569 -0.1509 0.0136 0.2031 31 O1 2py -0.0070 -0.0627 0.0149 -0.0446 0.0383 0.0708 -0.0164 0.0669 -0.0438 -0.0537 32 O1 2py -0.0115 -0.0644 0.0159 -0.0057 0.0226 0.0915 -0.0175 0.1246 -0.0795 -0.0986 33 O1 2py 0.0011 -0.0441 0.0106 -0.2837 0.1752 -0.2395 0.0994 -0.9009 0.3699 0.4685 34 O1 3d2- -0.0012 -0.0012 -0.0003 -0.0014 0.0008 -0.0022 -0.0024 -0.0009 0.0018 0.0022 35 O1 3d1- 0.0010 0.0008 0.0005 -0.0003 -0.0013 0.0020 -0.0040 0.0007 -0.0023 0.0053 36 O23 1s 0.0158 -0.0563 0.0250 -0.0500 0.0345 -0.0674 -0.0881 0.0135 -0.0015 -0.0140 37 O23 1s -0.0149 0.0727 -0.0543 0.3263 -0.1951 0.0101 0.0736 -0.0454 -0.0165 -0.0030 38 O23 2px -0.0094 0.0995 -0.0227 0.0090 -0.0029 -0.1256 -0.0685 -0.0976 -0.0671 -0.0102 39 O23 2px -0.0016 0.1037 -0.0313 -0.0693 0.0415 -0.1002 -0.0589 -0.1785 -0.1337 -0.0182 40 O23 2px 0.0074 0.0345 -0.0127 -0.2750 0.0365 1.4284 1.3788 0.6165 0.4981 0.2676 41 O23 2py -0.0289 0.0458 -0.0085 -0.0852 0.0767 -0.0814 -0.1671 -0.0603 0.0322 -0.0994 42 O23 2py -0.0249 0.0498 -0.0204 -0.1557 0.1225 -0.0119 -0.1785 -0.1311 0.0559 -0.1624 43 O23 2py 0.0147 -0.0295 -0.0045 -0.9390 0.4049 2.1221 2.8017 -0.3534 -0.2271 1.0711 44 O23 2pz 0.0645 -0.0678 -0.1673 -0.0810 -0.0761 -0.0139 -0.0393 0.1061 0.0088 -0.0456 45 O23 2pz 0.0550 -0.0539 -0.1606 -0.1266 -0.0744 0.0074 -0.0553 0.1376 0.0207 -0.0636 46 O23 2pz 0.0675 -0.0262 -0.1207 -0.1871 -0.9788 0.0825 -0.2740 -1.0750 -0.1558 1.2107 47 O23 3d2- -0.0013 -0.0037 0.0024 0.0037 -0.0024 0.0018 0.0037 -0.0028 -0.0013 0.0024 48 O23 3d1- -0.0023 0.0000 0.0055 -0.0019 -0.0021 0.0023 -0.0001 0.0018 0.0027 -0.0015 49 O23 3d0 0.0007 0.0042 0.0005 -0.0066 0.0030 -0.0038 -0.0007 0.0043 0.0002 0.0046 50 O23 3d1+ -0.0023 -0.0010 0.0024 -0.0008 0.0003 -0.0013 0.0044 0.0003 -0.0044 -0.0055 51 O23 3d2+ -0.0006 0.0009 -0.0016 -0.0037 0.0023 -0.0035 -0.0046 0.0013 -0.0024 0.0002 52 N12 1s 0.0060 0.0063 -0.0152 -0.0097 0.0129 -0.0075 0.0020 -0.0002 -0.0005 0.0088 53 N12 2px -0.0121 -0.0138 0.0457 0.0004 0.0414 -0.0203 0.0156 -0.0173 0.0135 0.1964 54 N12 2px -0.0256 -0.0373 0.0654 0.0096 0.1305 -0.1543 -0.0339 -0.1592 -0.0059 0.6368 55 N12 2py -0.0301 -0.0317 0.0777 0.0184 -0.0031 0.0312 0.0364 0.0014 -0.0003 -0.0172 56 N12 2py -0.0569 -0.0580 0.1449 -0.0345 0.2236 0.1375 0.1854 -0.0455 0.0190 0.0107 57 N12 2pz -0.0276 -0.0289 0.0615 -0.0024 0.0277 0.0324 0.0342 0.0271 -0.0083 -0.1816 58 N12 2pz -0.0503 -0.0397 0.1261 -0.0628 0.1887 0.1766 0.1684 0.0876 -0.0062 -0.5417 59 N3 2py -0.0044 -0.0038 -0.0007 0.0080 -0.0330 0.0277 0.0022 0.0082 -0.0002 -0.1334 60 N3 2py -0.0059 0.0032 0.0152 -0.0239 0.0145 0.1886 0.1220 0.1045 -0.0241 -0.4081 61 N45 1s -0.0152 0.0171 0.0137 -0.0289 -0.0036 -0.0028 0.0023 0.0177 0.0023 0.0050 62 N45 2px 0.0410 -0.0455 -0.0389 -0.0510 -0.0503 -0.1067 0.1396 0.0129 0.3077 -0.0363 63 N45 2px 0.0463 -0.0562 -0.0378 -0.1646 -0.0913 -0.3520 0.4447 0.0180 0.9790 -0.2023 64 N45 2py 0.0746 -0.0817 -0.0661 0.0511 -0.0041 0.0490 0.1049 -0.2812 -0.1848 -0.0425 65 N45 2py 0.1125 -0.1200 -0.1032 -0.0712 -0.0478 0.1506 0.4080 -0.9104 -0.5796 -0.2258 66 N45 2pz -0.0618 0.0658 0.0508 -0.0002 -0.0233 -0.1629 0.2087 -0.1238 -0.0030 -0.1025 67 N45 2pz -0.0910 0.0941 0.0910 0.0133 -0.0030 -0.3435 0.6378 -0.3761 0.0178 -0.3260 68 N6 2py 0.0016 -0.0012 0.0009 0.0678 0.0451 0.1315 -0.0663 -0.1543 0.1694 -0.0232 69 N6 2py 0.0150 -0.0102 -0.0178 0.1034 0.0694 0.4398 -0.1665 -0.4666 0.5236 -0.0562 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0123 0.0320 0.0327 0.0750 0.0821 0.1014 0.1455 0.1902 0.2309 0.2591 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0028 0.0012 0.0002 -0.0031 -0.0028 -0.0015 0.0117 -0.0118 -0.0031 0.0010 2 FE1 2py 0.0203 0.0089 0.0017 -0.0222 -0.0200 -0.0108 0.0849 -0.0862 -0.0222 0.0071 3 FE1 2py -0.0136 0.0065 0.0145 -0.0244 -0.0317 -0.0041 0.0680 -0.0734 -0.0468 0.0264 4 FE1 2py 0.2289 -0.1959 -0.4110 0.5840 0.6139 0.2549 -1.0288 0.9597 0.7707 -1.1095 5 FE1 2py 1.6222 0.1304 -0.6683 -0.0244 0.8761 -0.6774 0.4772 -0.3575 -0.7647 0.2742 6 FE1 3d2- -0.0205 -0.0249 -0.0239 0.0106 -0.0009 0.0104 0.0274 -0.0380 -0.0314 -0.0373 7 FE1 3d2- -0.0347 -0.0359 -0.0456 0.0077 0.0009 -0.0048 -0.0012 0.0280 -0.0631 -0.0692 8 FE1 3d2- 0.3369 0.4691 0.7931 -0.1998 -0.2269 0.0246 -0.3944 0.0149 0.5763 1.5091 9 FE1 3d1- 0.0226 0.0075 -0.0051 -0.0082 0.0015 -0.0148 0.0468 -0.0154 -0.0395 0.0857 10 FE1 3d1- 0.0177 0.0210 0.0215 -0.0211 -0.0097 -0.0216 -0.0313 0.0408 -0.0045 0.0917 11 FE1 3d1- -0.4413 -0.3833 -0.5590 0.1589 0.1782 0.0908 0.1324 0.4115 -0.4791 -1.3225 12 FE1 4f3- 0.0005 -0.0015 0.0000 -0.0006 0.0016 0.0006 0.0006 -0.0001 -0.0003 -0.0007 13 FE1 4f2- 0.0011 0.0001 -0.0011 0.0004 -0.0002 0.0001 0.0010 -0.0009 -0.0025 -0.0008 14 FE1 4f1- 0.0007 -0.0005 -0.0010 -0.0002 -0.0006 0.0001 0.0011 0.0012 -0.0026 0.0006 15 FE2 2py 0.0073 0.0030 0.0061 0.0094 -0.0043 0.0162 0.0061 0.0007 -0.0025 -0.0141 16 FE2 2py 0.0539 0.0222 0.0447 0.0694 -0.0314 0.1201 0.0453 0.0055 -0.0181 -0.1048 17 FE2 2py 0.0334 0.0046 0.0137 0.0415 -0.0256 0.0659 0.0330 0.0124 -0.0279 -0.0532 18 FE2 2py -0.8295 -0.0863 -0.1425 -1.0624 0.1625 -1.4604 -0.5391 -0.3131 0.5866 0.7691 19 FE2 2py 0.1619 0.5477 1.2977 -0.0541 -0.3199 0.2114 -0.3778 0.6268 0.2221 0.9149 20 FE2 3d2- -0.0094 0.0058 0.0257 0.0093 -0.0309 0.0252 -0.0583 -0.0694 -0.0299 0.0296 21 FE2 3d2- -0.0226 0.0037 0.0286 -0.0116 -0.0364 -0.0045 -0.0686 -0.0232 -0.0383 0.0309 22 FE2 3d2- 0.4674 -0.1929 -0.8775 0.0512 1.0615 -0.4503 1.7576 1.5192 0.5517 -1.3462 23 FE2 3d1- -0.0152 -0.0043 -0.0088 -0.0130 0.0036 -0.0228 -0.0365 -0.0650 -0.0022 -0.0196 24 FE2 3d1- 0.0059 0.0093 0.0365 0.0233 -0.0496 0.0575 -0.0086 -0.0497 -0.0269 -0.0359 25 FE2 3d1- 0.1842 -0.0369 -0.3571 0.0370 0.8358 -0.2730 0.8215 1.1678 0.9221 0.4585 26 FE2 4f3- 0.0001 0.0001 -0.0013 0.0002 0.0010 0.0000 0.0002 0.0002 -0.0003 -0.0002 27 FE2 4f2- 0.0003 -0.0002 -0.0006 -0.0003 0.0013 -0.0015 -0.0007 -0.0002 0.0021 0.0030 28 FE2 4f1- 0.0002 0.0003 0.0011 -0.0001 -0.0019 0.0009 0.0009 0.0017 -0.0023 -0.0004 29 H23 1s 0.0176 0.0210 0.0311 0.0271 0.0506 0.0166 -0.0160 -0.1518 0.2306 -0.1005 30 H23 1s -0.2076 -0.0020 -0.0489 0.1102 0.1864 0.2323 -0.0794 -1.9865 3.3777 -1.6335 31 O1 2py 0.0770 0.0827 0.0180 -0.0310 0.0356 0.0310 -0.0251 -0.0921 -0.0973 -0.0880 32 O1 2py 0.1289 0.1896 0.0559 -0.1106 0.0891 0.0743 -0.1041 -0.1883 -0.2611 -0.1928 33 O1 2py -1.2139 -1.2322 -0.1378 1.0245 -1.5845 0.1588 -0.1096 -0.7921 -0.1547 -0.5441 34 O1 3d2- 0.0004 -0.0036 0.0018 0.0059 -0.0086 0.0038 0.0046 -0.0120 -0.0058 -0.0120 35 O1 3d1- -0.0008 -0.0010 0.0055 0.0010 -0.0001 0.0049 -0.0076 -0.0002 -0.0007 0.0018 36 O23 1s 0.0787 0.0297 0.0234 0.0156 0.0036 0.0319 0.0510 -0.0904 0.0240 -0.0992 37 O23 1s -0.2110 -0.1392 -0.2229 -0.1532 0.1650 -0.4130 -0.6139 0.7990 -0.2937 1.2171 38 O23 2px -0.0925 0.0836 -0.0712 -0.0787 0.0779 0.0549 -0.0156 0.0051 0.2547 0.0298 39 O23 2px -0.1810 0.1925 -0.2204 -0.2304 0.2631 0.1808 -0.0237 -0.0440 0.7925 0.0618 40 O23 2px 0.7790 -0.8808 0.6739 1.3611 -0.0840 -1.7586 0.5090 0.0912 1.9453 -0.8378 41 O23 2py 0.0716 -0.0078 0.0801 0.0499 0.0800 -0.0757 -0.0488 -0.1612 0.2790 -0.1196 42 O23 2py 0.1318 -0.0431 0.1372 0.1631 0.2341 -0.2053 -0.1850 -0.4171 0.9220 -0.2678 43 O23 2py -2.0153 -0.1739 -1.2016 -0.7825 -0.6203 1.6559 0.2363 -1.6763 2.5349 -2.6250 44 O23 2pz -0.0716 0.0489 0.1568 -0.0061 -0.0938 0.0710 0.0293 0.1510 0.0496 -0.1841 45 O23 2pz -0.0759 0.1243 0.3534 -0.0515 -0.2963 0.1437 0.0509 0.3368 0.1230 -0.4971 46 O23 2pz 1.3591 -1.3348 -3.3808 2.3514 3.1857 0.7212 1.0088 0.5460 -0.8126 -2.0925 47 O23 3d2- -0.0050 0.0021 -0.0021 -0.0011 0.0021 0.0084 0.0006 -0.0123 0.0198 -0.0024 48 O23 3d1- -0.0050 0.0053 0.0046 -0.0076 -0.0079 -0.0080 0.0046 0.0007 0.0025 0.0022 49 O23 3d0 0.0070 0.0016 -0.0015 -0.0002 -0.0016 0.0030 0.0156 0.0113 -0.0019 0.0067 50 O23 3d1+ -0.0003 -0.0058 0.0017 -0.0106 -0.0020 -0.0076 0.0114 0.0006 0.0022 -0.0008 51 O23 3d2+ 0.0009 0.0058 -0.0027 -0.0063 -0.0037 0.0125 0.0034 -0.0077 -0.0201 -0.0129 52 N12 1s 0.0184 0.0057 -0.0040 -0.0081 0.0086 -0.0196 0.0728 -0.0608 -0.0165 0.0344 53 N12 2px 0.0324 -0.1582 0.1451 -0.2098 0.1033 0.0386 -0.0202 0.0058 0.0127 -0.0420 54 N12 2px -0.0023 -0.5907 0.2395 -0.7792 0.4677 0.1841 -0.3587 0.4506 -0.0164 -1.0147 55 N12 2py -0.2273 0.1401 0.0710 0.2039 0.1151 -0.0380 0.0462 0.0081 -0.0130 0.0111 56 N12 2py -0.7072 0.3718 0.1240 0.8917 0.4952 -0.0948 -0.3176 0.5684 0.0303 -0.4071 57 N12 2pz 0.0733 -0.0904 -0.1376 -0.0492 -0.2034 0.0796 -0.0205 -0.0238 0.1031 0.0956 58 N12 2pz 0.2290 -0.1879 -0.2102 -0.2290 -1.0006 0.4130 -0.7975 0.3104 0.7051 0.3890 59 N3 2py -0.0731 -0.1498 0.0822 -0.0067 0.1285 0.1239 0.0331 -0.0090 -0.0290 0.0417 60 N3 2py -0.1560 -0.3826 0.3647 -0.0419 0.4832 0.5392 0.1147 -0.1378 -0.0235 0.6751 61 N45 1s 0.0294 0.0236 0.0467 0.0350 -0.0120 0.0630 -0.0023 0.0212 0.0250 0.0524 62 N45 2px -0.0061 0.0547 -0.0593 -0.0589 0.0777 0.0380 -0.1034 -0.0766 -0.0150 0.0525 63 N45 2px -0.2480 0.2415 -0.0739 -0.4310 0.0507 -0.0209 -1.0212 -0.8887 -0.3884 0.2896 64 N45 2py 0.0426 -0.0019 0.0608 -0.0028 -0.0254 -0.0747 0.0218 0.0071 0.0108 0.0551 65 N45 2py -0.0337 -0.0635 0.1639 -0.2829 -0.0937 -0.7092 0.0213 -0.0073 -0.0911 -0.1864 66 N45 2pz 0.1235 0.0944 0.1568 -0.0112 -0.0085 -0.0053 -0.0296 0.0293 -0.0903 -0.0853 67 N45 2pz 0.5753 0.5393 1.0956 0.1670 -0.5127 0.5419 -0.4586 -0.2572 -0.3941 0.1542 68 N6 2py 0.0166 0.0642 0.0061 -0.0695 -0.0021 0.0329 0.0881 0.0647 -0.0002 -0.0187 69 N6 2py 0.1338 0.2260 -0.1499 -0.2740 0.2116 0.0820 0.8527 0.7473 0.2371 -0.3484 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2648 0.3616 0.7036 0.7927 0.8455 0.9955 1.0742 1.1962 1.2094 1.2211 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 -0.0180 0.0036 -0.0154 0.0129 0.0023 0.0016 0.0048 0.0046 0.0002 2 FE1 2py -0.0017 -0.1317 0.0267 -0.1157 0.0968 0.0176 0.0118 0.0366 0.0351 0.0012 3 FE1 2py -0.0089 -0.1494 -0.0117 0.0681 -0.0380 -0.0102 -0.0046 -0.0186 -0.0291 -0.0015 4 FE1 2py 0.6943 2.3449 0.3408 -0.2626 -0.1358 0.1870 0.1300 -0.4443 0.2894 0.0340 5 FE1 2py -0.0875 1.1617 -0.3271 0.5424 -0.4003 -0.2184 0.0872 0.3796 -0.2626 -0.0325 6 FE1 3d2- -0.0870 0.0113 -0.0444 -0.0003 -0.0603 -0.3988 0.2959 -0.1043 0.0808 0.0098 7 FE1 3d2- -0.1162 0.0181 0.0947 -0.1462 0.2222 0.8450 -0.6690 0.2088 -0.1709 -0.0202 8 FE1 3d2- 2.5837 -1.0672 0.2493 0.1040 -0.4070 -1.0966 0.8662 0.0398 -0.3010 -0.0461 9 FE1 3d1- 0.0285 0.0003 -0.0207 0.1896 0.0019 0.2647 -0.1400 -0.1475 0.1504 0.0201 10 FE1 3d1- 0.0588 0.0368 0.0776 -0.5568 0.1363 -0.5198 0.2513 0.3133 -0.3637 -0.0455 11 FE1 3d1- -1.7073 -2.1740 -0.3842 0.7224 -0.3867 0.6649 -0.4206 0.1377 0.2576 0.0371 12 FE1 4f3- -0.0003 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0000 0.0000 0.0003 0.0008 13 FE1 4f2- 0.0011 -0.0047 -0.0005 0.0003 -0.0016 -0.0016 -0.0006 0.0000 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0028 0.0010 0.0026 0.0008 0.0011 0.0018 0.0011 -0.0012 -0.0001 15 FE2 2py 0.0074 0.0119 -0.0187 -0.0019 0.0062 0.0073 0.0027 0.0047 0.0040 -0.0002 16 FE2 2py 0.0554 0.0889 -0.1420 -0.0144 0.0471 0.0559 0.0204 0.0361 0.0314 -0.0012 17 FE2 2py 0.0293 0.0547 0.0973 0.0099 -0.0359 -0.0344 -0.0348 -0.0349 -0.0200 0.0015 18 FE2 2py -0.3255 -1.9195 -0.4414 0.2064 0.0621 -0.0751 0.3473 -0.1547 0.1398 0.0226 19 FE2 2py -0.7338 -0.7046 0.6123 -0.2338 -0.2879 -0.2262 -0.2190 0.0583 -0.3725 -0.0255 20 FE2 3d2- -0.0290 0.0208 0.0299 -0.2126 -0.3898 0.2327 0.2060 0.0722 0.0393 0.0023 21 FE2 3d2- 0.0127 -0.0185 -0.2108 0.4613 0.9750 -0.5274 -0.4887 -0.1885 -0.0813 -0.0042 22 FE2 3d2- 0.1888 -0.1178 0.1529 -0.3413 -1.4419 0.3692 0.1828 0.5106 0.5721 0.0394 23 FE2 3d1- 0.0391 -0.0199 -0.2114 -0.1612 -0.2241 -0.1570 -0.3716 -0.0729 0.1035 0.0115 24 FE2 3d1- 0.0196 0.0539 0.6801 0.3994 0.4506 0.3285 0.8851 0.1692 -0.2728 -0.0309 25 FE2 3d1- -1.5951 -1.7061 -1.0064 -0.3023 -0.6494 0.1051 -0.3196 0.2238 0.6218 0.0563 26 FE2 4f3- -0.0004 0.0001 -0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0002 0.0006 -0.0037 27 FE2 4f2- -0.0012 -0.0012 -0.0020 0.0009 0.0014 0.0010 0.0016 0.0010 0.0035 0.0005 28 FE2 4f1- 0.0022 0.0022 0.0022 0.0011 -0.0006 0.0013 -0.0028 0.0003 0.0008 0.0002 29 H23 1s -0.0280 0.0121 -0.1498 -0.2231 0.1386 -0.1154 -0.3237 1.2336 -0.8094 -0.1029 30 H23 1s 0.3583 -0.2418 0.1525 0.3755 0.2022 0.6391 0.8488 -2.7394 2.0257 0.2533 31 O1 2py -0.0527 -0.0093 -0.0707 -0.1867 -0.0408 -0.0894 0.0543 -0.0182 -0.0283 -0.0039 32 O1 2py -0.1981 -0.0331 0.0807 0.1865 0.0192 0.0549 -0.0737 0.0007 -0.0238 -0.0113 33 O1 2py -0.5376 0.0790 -0.2068 -0.0150 0.9287 0.4686 -0.2957 -0.2806 0.1864 0.1637 34 O1 3d2- 0.0016 -0.0099 -0.0122 -0.0365 -0.0338 -0.0472 0.0202 0.0039 0.0059 0.0049 35 O1 3d1- 0.0077 0.0075 -0.0191 0.0040 -0.0319 0.0397 -0.0263 0.0043 -0.0028 0.0144 36 O23 1s 0.0498 -0.0732 -0.0164 -0.0279 0.0137 -0.0778 -0.1984 0.1117 -0.1080 -0.0109 37 O23 1s -1.0312 1.1374 -0.3286 -0.2613 0.2292 -0.0124 -0.1156 0.2545 -0.1889 -0.0184 38 O23 2px 0.0599 0.0034 0.1125 0.2183 0.0512 0.1496 -0.0053 0.1665 -0.1504 -0.0039 39 O23 2px 0.2016 0.1325 -0.0351 -0.0642 -0.0616 0.0213 0.2867 -0.2128 0.3285 -0.0070 40 O23 2px 1.5626 -0.8397 0.2458 0.0030 -0.7814 -0.1250 0.7588 -0.6597 0.6232 0.3141 41 O23 2py 0.0103 -0.0348 0.0543 0.0077 -0.0028 0.0775 0.1061 0.2367 -0.2652 -0.0256 42 O23 2py -0.0430 0.1453 0.0966 0.2545 -0.0629 0.1473 0.3420 -0.3457 0.4522 0.0599 43 O23 2py 1.5763 -1.1083 0.0311 -0.0057 0.5239 0.7320 0.7272 -1.7477 1.5311 0.0457 44 O23 2pz 0.0160 0.2351 -0.0834 0.0763 0.0029 -0.2110 -0.1536 -0.1173 0.0255 0.0062 45 O23 2pz 0.0934 0.7949 -0.0541 0.0342 -0.0742 -0.0474 -0.1675 -0.1798 0.2672 0.0286 46 O23 2pz -0.9764 0.9679 -0.6838 0.2804 -0.8170 0.9472 -0.3328 0.4423 0.3827 0.0293 47 O23 3d2- -0.0053 0.0071 -0.0394 -0.0627 -0.0031 -0.0597 -0.0518 0.1648 -0.0877 -0.0175 48 O23 3d1- -0.0037 -0.0053 0.0285 -0.0119 -0.0089 0.0735 0.0615 0.0574 -0.0406 -0.0194 49 O23 3d0 0.0205 -0.0078 0.0053 0.0255 0.0366 0.0349 -0.0441 -0.0963 0.0745 0.0089 50 O23 3d1+ -0.0106 -0.0117 0.0384 -0.0114 0.0314 -0.0031 0.0657 0.0289 -0.0240 0.0222 51 O23 3d2+ 0.0046 -0.0141 0.0089 -0.0055 -0.0366 -0.0191 0.0529 -0.0907 0.0571 -0.0003 52 N12 1s -0.0154 0.0869 0.0304 -0.1270 0.0878 0.0180 -0.0116 -0.0230 0.0208 0.0023 53 N12 2px -0.0929 0.0343 -0.1067 0.4200 -0.2804 0.0480 -0.0787 0.2298 0.0466 -0.2303 54 N12 2px -1.0403 0.0929 0.0874 -0.4492 0.2885 0.3486 -0.2150 -0.2157 0.1483 0.1408 55 N12 2py -0.0073 0.0670 -0.1280 0.5036 -0.3877 -0.0553 0.0182 0.1929 -0.2031 0.0998 56 N12 2py 0.2747 -0.1404 0.3520 -1.1024 0.5507 0.2184 -0.1104 -0.1351 0.1590 -0.0472 57 N12 2pz -0.0132 0.1058 -0.1718 0.4756 -0.2842 -0.1821 0.0804 0.0465 -0.2313 -0.0117 58 N12 2pz 0.9279 0.5735 0.3365 -0.9168 0.5690 -0.0209 0.0349 -0.2059 0.1313 0.0037 59 N3 2py 0.0767 0.0103 0.0288 -0.1093 0.0499 -0.0631 0.0702 -0.0980 -0.1070 -0.1113 60 N3 2py 1.0437 -0.1317 0.1029 -0.1658 0.0287 -0.1957 0.1359 0.1120 -0.0696 0.0327 61 N45 1s -0.0725 -0.0423 -0.1442 -0.0113 0.0454 0.0286 0.0267 0.0022 0.0191 0.0005 62 N45 2px -0.0226 0.0274 0.4794 0.0740 -0.0599 -0.2417 -0.2104 0.4457 0.5063 0.9941 63 N45 2px 0.3873 0.1734 -0.5117 0.1141 0.5359 -0.0132 0.0876 -0.5269 -0.4515 -0.7606 64 N45 2py -0.0350 -0.0366 0.5577 0.0427 -0.1944 -0.3050 -0.2911 0.1172 -0.0454 -0.5476 65 N45 2py 0.5027 -0.1559 -1.2559 -0.0149 0.4006 0.0643 0.0839 -0.1731 0.2440 0.4321 66 N45 2pz 0.1203 0.0093 -0.5332 0.0357 0.2110 0.1116 0.3615 0.5920 0.4692 0.0431 67 N45 2pz 0.2742 0.5464 1.1267 0.0646 -0.1026 -0.1497 -0.1140 -0.4229 -0.6815 -0.0643 68 N6 2py -0.0038 -0.0332 -0.1329 -0.0404 -0.0448 0.0581 0.0296 -0.2749 -0.5883 0.5312 69 N6 2py -0.0966 -0.2098 -0.1835 -0.1056 -0.2634 0.0438 -0.0301 0.3309 0.6062 -0.3907 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2556 1.2670 1.2976 1.3084 1.3201 1.3236 1.3448 1.4180 1.4689 2.1943 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0024 -0.0003 -0.0079 -0.0094 0.0042 0.0034 0.0074 -0.0369 0.0165 -0.0439 2 FE1 2py 0.0186 -0.0025 -0.0605 -0.0716 0.0324 0.0259 0.0568 -0.2841 0.1266 -0.3481 3 FE1 2py -0.0074 0.0027 0.0598 0.0923 -0.0416 -0.0325 -0.0366 0.2411 -0.0732 0.4277 4 FE1 2py -0.1501 -0.0139 -0.2820 -0.4977 0.2312 0.2006 -0.0058 -0.8528 -0.9035 -0.9789 5 FE1 2py 0.1008 0.0281 0.2249 -0.2092 0.0172 -0.3020 -0.1357 -0.0684 0.1868 -0.2762 6 FE1 3d2- -0.0209 -0.0068 -0.2030 -0.1576 0.0077 -0.1322 0.1146 0.0345 -0.0185 -0.0226 7 FE1 3d2- 0.0152 0.0154 0.5038 0.4761 -0.0591 0.3130 -0.2855 0.1831 0.0858 0.1066 8 FE1 3d2- 0.4380 -0.0575 -1.0273 -0.0936 0.0026 0.3858 0.3964 -0.1553 0.5449 0.1783 9 FE1 3d1- -0.1470 -0.0072 -0.1378 -0.3313 0.1187 -0.0775 0.1692 0.0432 0.0668 -0.0566 10 FE1 3d1- 0.3112 0.0188 0.3562 0.9054 -0.3562 0.0837 -0.4011 0.2653 -0.1403 0.2468 11 FE1 3d1- -0.3138 0.0253 0.6635 -0.2457 0.1645 -0.3632 0.2399 0.2266 0.5924 0.2242 12 FE1 4f3- -0.0002 0.0102 0.0004 -0.0006 -0.0011 0.0006 0.0007 0.0002 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0045 0.0028 0.0013 0.0057 -0.0031 0.0128 0.0039 0.0092 14 FE1 4f1- 0.0009 0.0001 0.0015 0.0026 -0.0021 -0.0025 -0.0041 0.0098 -0.0088 0.0090 15 FE2 2py 0.0020 0.0001 -0.0099 -0.0053 0.0021 0.0028 0.0109 -0.0383 0.0172 0.1231 16 FE2 2py 0.0154 0.0010 -0.0769 -0.0411 0.0162 0.0220 0.0850 -0.2991 0.1347 0.9937 17 FE2 2py -0.0062 0.0000 0.0713 0.0270 -0.0168 -0.0425 -0.0832 0.2811 -0.1981 -1.2484 18 FE2 2py -0.0043 -0.0125 0.0706 0.1599 -0.0035 0.1839 0.0568 -0.0263 1.2507 1.2805 19 FE2 2py -0.2676 0.0009 -0.2555 -0.0286 -0.0629 -0.1608 0.1380 -0.1510 -0.0476 0.4031 20 FE2 3d2- -0.0091 0.0010 0.0058 -0.0135 -0.0025 -0.0578 0.0574 -0.0024 0.0515 0.0412 21 FE2 3d2- 0.0439 -0.0018 0.0144 0.0509 -0.0051 0.1413 -0.2162 0.1153 -0.2910 -0.0962 22 FE2 3d2- -0.0386 -0.0097 0.3277 -0.5079 0.3732 0.0701 0.4158 -0.3562 -0.0360 -0.4917 23 FE2 3d1- -0.0280 0.0014 0.0349 0.0097 -0.0194 -0.0650 -0.0199 0.0438 -0.0469 -0.0056 24 FE2 3d1- 0.0478 -0.0056 -0.1454 -0.0320 0.0671 0.2334 0.1150 -0.2834 0.3729 0.0200 25 FE2 3d1- -0.1610 0.0007 0.5029 -0.0131 0.1184 0.0132 0.0778 0.2523 0.6114 0.4336 26 FE2 4f3- -0.0004 0.0080 0.0000 0.0004 0.0008 0.0000 0.0001 0.0003 0.0003 -0.0002 27 FE2 4f2- 0.0018 0.0001 -0.0010 0.0023 -0.0025 -0.0053 0.0033 -0.0062 0.0173 0.0099 28 FE2 4f1- -0.0029 0.0000 0.0006 -0.0003 -0.0011 -0.0046 -0.0011 0.0123 -0.0090 -0.0043 29 H23 1s 0.1474 0.0109 -0.3780 -0.6805 0.2125 -0.2457 0.5142 -0.2890 0.2371 -0.1366 30 H23 1s -0.5441 -0.0461 0.3963 0.8931 -0.1540 0.9948 -0.9869 -1.3407 0.2794 -0.4860 31 O1 2py -0.0053 -0.6011 -0.0030 -0.2468 0.1942 0.6874 -0.0438 0.1858 0.0179 0.0115 32 O1 2py 0.0118 0.8108 0.0764 0.3891 -0.3332 -1.0825 0.0607 -0.2123 -0.0765 -0.0243 33 O1 2py -0.1858 -0.5724 0.1602 0.2603 0.0755 0.3049 -0.4721 0.4668 -0.2429 0.0061 34 O1 3d2- 0.0130 0.0114 0.0017 0.0447 -0.0264 -0.0563 -0.0083 -0.0060 -0.0187 -0.2187 35 O1 3d1- -0.0044 0.0026 0.0185 -0.0131 -0.0039 0.0136 -0.0004 -0.0050 -0.0210 -0.3437 36 O23 1s 0.0468 0.0144 0.0887 0.1067 -0.0833 -0.1494 -0.0602 0.0955 -0.0121 0.5106 37 O23 1s -0.1170 0.0138 -0.1618 -0.3597 0.0534 -0.2549 0.0234 0.3364 -0.1459 0.9237 38 O23 2px -0.0300 -0.9720 0.0915 0.0228 -0.4017 -0.7411 0.0911 0.4361 -0.2323 0.0934 39 O23 2px -0.0611 1.2757 -0.4479 -0.5042 0.7409 1.1939 0.0901 -1.0399 0.5813 -0.2761 40 O23 2px 0.0683 -1.0193 -0.0886 0.1678 0.1740 0.0577 0.1026 -0.5814 0.2486 -0.2184 41 O23 2py -0.0555 0.5627 -0.0708 -0.2298 0.2336 0.0449 0.0186 1.1554 -0.3688 0.1816 42 O23 2py -0.0888 -0.7669 -0.3393 -0.3655 -0.0411 -0.0505 0.3363 -2.2668 0.8618 -0.5195 43 O23 2py -0.2822 0.5120 0.1948 0.5438 -0.1226 0.9695 -0.6456 -0.0258 -0.0964 -0.3868 44 O23 2pz -0.1197 -0.0025 -0.0541 0.2374 -0.1092 -0.0482 0.2215 0.5291 1.2797 0.0103 45 O23 2pz 0.0622 -0.0041 -0.1661 -0.9130 0.3180 -0.1284 -0.2364 -0.9456 -2.4652 -0.4682 46 O23 2pz -0.6824 0.0309 0.8728 0.2948 0.1042 -0.0740 0.5343 0.3395 0.6801 -1.2040 47 O23 3d2- 0.0368 -0.0081 -0.0446 -0.0530 0.0019 -0.0212 0.0507 -0.1029 0.0345 -0.1752 48 O23 3d1- 0.0266 -0.0004 0.0576 0.0891 -0.0041 0.0413 -0.0309 0.0164 0.1694 -0.4709 49 O23 3d0 -0.0144 -0.0023 0.0472 0.0679 -0.0115 0.0625 -0.0749 0.0715 -0.0517 0.0595 50 O23 3d1+ 0.0215 0.0033 0.0207 0.0476 -0.0427 0.0226 -0.0100 0.0151 0.1199 0.1039 51 O23 3d2+ -0.0070 -0.0149 0.0349 0.0695 -0.0599 -0.0453 -0.0344 0.0519 -0.0420 -0.1443 52 N12 1s -0.0122 0.0000 -0.0111 0.0183 -0.0133 -0.0159 0.0081 0.0176 -0.0166 0.0020 53 N12 2px 0.1952 -0.1931 -0.7097 0.6984 0.6237 0.0072 -0.1632 0.0056 -0.0724 -0.0205 54 N12 2px -0.2435 0.2134 0.8434 -0.3904 -0.5403 -0.1529 0.0120 -0.0320 -0.2379 0.0012 55 N12 2py 0.1396 0.1063 0.0311 -0.4019 -0.5383 0.1652 -0.7789 -0.0580 0.1761 0.0092 56 N12 2py -0.0821 -0.1079 0.0742 0.7258 0.2819 -0.0576 0.6411 0.1487 -0.3105 -0.0055 57 N12 2pz -0.0364 0.0184 0.8569 0.1781 0.2593 0.1479 0.6690 -0.0989 -0.0975 -0.0036 58 N12 2pz 0.1168 -0.0291 -0.8536 0.0569 -0.2435 0.2142 -0.6732 -0.0006 -0.2204 -0.0477 59 N3 2py -0.0920 -0.0720 0.3407 -0.1836 0.6088 -0.3694 -0.4783 -0.0441 0.1722 0.0226 60 N3 2py 0.1611 0.0692 -0.4714 0.2228 -0.4766 0.4446 0.4857 0.1118 0.0325 -0.0048 61 N45 1s 0.0113 0.0007 0.0129 0.0122 -0.0074 -0.0084 -0.0112 0.0187 0.0009 -0.0016 62 N45 2px 0.0361 -0.0355 0.0983 0.0016 0.2383 -0.0117 -0.0439 0.0266 0.0125 0.0445 63 N45 2px 0.0386 0.0906 -0.1550 0.2140 -0.3796 -0.0592 -0.0864 0.1163 0.0647 0.1304 64 N45 2py -0.8702 0.0169 -0.0545 0.0385 -0.1246 0.1317 -0.0497 -0.1069 -0.0652 0.0662 65 N45 2py 0.8924 -0.0477 0.1491 0.0030 0.0937 -0.1679 -0.0593 0.2674 -0.0123 -0.0764 66 N45 2pz -0.7946 0.0013 0.1087 0.1508 -0.0528 0.0369 -0.1451 0.0088 -0.0118 -0.0577 67 N45 2pz 0.6371 0.0039 -0.3506 -0.1652 -0.0258 -0.1731 0.1703 -0.1740 -0.2688 -0.0864 68 N6 2py -0.4181 -0.0189 -0.1974 0.1623 0.0315 -0.0021 -0.0281 -0.0803 -0.0397 -0.0042 69 N6 2py 0.3723 0.0455 0.2831 -0.3195 0.0871 0.0460 0.0876 0.0383 -0.0676 -0.1541 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2416 2.2471 2.2796 2.3170 2.4220 2.5464 2.6729 2.7474 3.1093 4.9281 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0018 -0.0138 0.0007 0.0862 0.0168 -0.0721 0.0389 -0.0881 -0.0389 0.0013 2 FE1 2py 0.0143 -0.1091 0.0054 0.6873 0.1345 -0.5805 0.3155 -0.7161 -0.3227 0.0116 3 FE1 2py -0.0171 0.1320 -0.0063 -0.8526 -0.1836 0.7854 -0.3962 0.8735 0.3184 -0.0177 4 FE1 2py -0.0754 0.2406 -0.0123 0.8348 0.6712 -1.1883 0.5830 -0.0034 0.9902 0.0023 5 FE1 2py -0.0156 0.0474 -0.0015 0.2360 0.1293 -0.2706 0.1925 -0.0175 0.1192 0.0124 6 FE1 3d2- -0.0025 0.0009 0.0020 0.1071 -0.0206 0.0166 -0.0220 0.0771 0.0411 0.0001 7 FE1 3d2- 0.0197 -0.0533 -0.0039 -0.3122 0.0057 -0.0086 0.0286 -0.3614 -0.3106 0.0029 8 FE1 3d2- 0.0302 -0.1017 -0.0032 -0.4208 0.0248 0.2440 -0.1278 0.2697 -0.2924 -0.0005 9 FE1 3d1- 0.0085 -0.0346 -0.0009 -0.0164 0.0260 -0.0766 -0.0218 0.0484 0.1270 0.0028 10 FE1 3d1- -0.0033 0.0171 0.0047 0.0003 -0.1449 0.2195 -0.0018 -0.3431 -0.6621 0.0022 11 FE1 3d1- 0.0719 -0.2835 0.0090 -0.1739 -0.3085 0.5554 -0.3935 0.0477 -0.3045 -0.0088 12 FE1 4f3- -0.0078 -0.0019 0.0073 -0.0002 0.0002 0.0001 -0.0003 -0.0001 -0.0004 0.0002 13 FE1 4f2- 0.0027 -0.0096 0.0000 -0.0218 -0.0027 0.0079 0.0009 -0.0278 -0.0711 0.0044 14 FE1 4f1- 0.0016 -0.0065 0.0003 0.0018 -0.0067 0.0038 -0.0009 -0.0087 -0.0405 0.0063 15 FE2 2py 0.0109 -0.0423 0.0031 0.0161 -0.0781 -0.0282 -0.0116 -0.0089 -0.0065 0.0000 16 FE2 2py 0.0880 -0.3422 0.0249 0.1311 -0.6366 -0.2325 -0.0964 -0.0726 -0.0557 0.0006 17 FE2 2py -0.1080 0.4183 -0.0315 -0.1480 0.8278 0.2458 0.0606 0.1299 0.0230 -0.0010 18 FE2 2py 0.0660 -0.2159 0.0260 -0.3383 -0.9153 0.5934 0.4419 -0.1258 0.3674 -0.0051 19 FE2 2py 0.0151 -0.0451 0.0069 -0.0977 -0.2329 0.1026 0.1376 0.0344 0.0732 -0.0020 20 FE2 3d2- -0.0009 0.0019 0.0001 0.0182 0.0547 0.0644 0.0522 -0.0150 0.0127 0.0009 21 FE2 3d2- 0.0099 -0.0385 0.0004 -0.0122 -0.1539 -0.2592 -0.2327 0.0269 -0.1030 -0.0037 22 FE2 3d2- 0.0011 -0.0117 -0.0075 -0.1135 0.0489 0.0621 -0.0763 0.1602 -0.1658 -0.0057 23 FE2 3d1- -0.0047 0.0143 0.0000 0.0523 0.0128 -0.0968 -0.0895 0.0536 -0.0699 0.0007 24 FE2 3d1- 0.0011 0.0142 -0.0017 -0.2047 0.0175 0.4186 0.3849 -0.1066 0.3203 -0.0060 25 FE2 3d1- 0.0008 0.0226 0.0109 -0.1770 -0.6148 0.1503 0.1570 0.0053 0.1193 -0.0043 26 FE2 4f3- -0.0037 -0.0009 -0.0031 0.0002 -0.0001 -0.0003 0.0002 -0.0001 0.0002 -0.0289 27 FE2 4f2- -0.0022 0.0093 -0.0001 -0.0019 0.0050 0.0232 0.0317 -0.0056 0.0424 -0.6004 28 FE2 4f1- 0.0016 -0.0074 0.0001 0.0089 0.0013 -0.0199 -0.0214 -0.0029 -0.0343 -0.7991 29 H23 1s -0.0142 0.0738 -0.0052 -0.2300 0.0815 0.0667 0.7670 0.9774 -0.6403 -0.0105 30 H23 1s 0.0528 -0.2108 -0.0154 -0.5228 0.2813 0.4541 -0.7956 0.0298 -0.1240 -0.0521 31 O1 2py 0.0080 0.0142 -0.0004 -0.0435 -0.0283 -0.0509 0.0548 -0.0172 0.0789 -0.0092 32 O1 2py 0.0106 -0.0551 0.0024 0.1055 0.0715 0.1675 -0.1991 0.0413 -0.2771 0.0176 33 O1 2py -0.1376 0.0707 0.0108 0.0269 0.0696 0.0722 -0.2142 -0.1324 -0.0330 -0.0071 34 O1 3d2- 0.6700 -0.2722 -0.0220 -0.4464 -0.1662 -0.3036 0.2560 -0.0841 0.2593 -0.0029 35 O1 3d1- 0.0041 0.0588 0.5854 0.1619 -0.6590 0.3082 0.0315 -0.0159 -0.0196 -0.0041 36 O23 1s -0.2690 1.0924 0.0054 0.6932 -0.1391 -0.3183 1.3680 -0.1009 2.4133 0.0112 37 O23 1s -0.3778 1.5213 0.0197 1.4523 -0.4222 -1.0702 2.5171 -0.4091 4.3212 0.0339 38 O23 2px 0.0401 -0.1012 0.0055 0.1719 -0.0595 -0.0910 -0.1122 -0.1539 -0.1506 0.0169 39 O23 2px -0.0460 0.2173 -0.0108 -0.4125 0.1540 0.1368 0.5524 0.6090 0.5850 -0.0414 40 O23 2px -0.1569 -0.2082 0.0155 -0.3055 0.0798 0.2316 -0.3278 0.1322 -0.2409 -0.0130 41 O23 2py 0.0276 -0.1626 0.0085 0.2106 -0.1577 -0.2611 -0.0857 -0.3015 -0.1050 0.0121 42 O23 2py -0.0611 0.2704 -0.0209 -0.5065 0.4026 0.5745 0.5627 1.1388 0.4630 -0.0389 43 O23 2py 0.1342 -0.0585 -0.0280 -0.4517 0.2984 0.5398 -1.0074 -0.0368 -0.4918 -0.0370 44 O23 2pz 0.0047 -0.0142 0.0003 -0.0737 -0.0163 0.1815 0.1246 -0.1703 -0.0909 0.0154 45 O23 2pz -0.0335 0.0965 -0.0074 0.4304 0.2821 -0.7978 -0.3653 0.5819 0.4502 -0.0293 46 O23 2pz -0.0341 0.0880 -0.0113 0.4923 0.3983 -0.4082 -0.0018 -0.1374 -0.0328 0.0090 47 O23 3d2- -0.4071 -0.7809 0.0237 -0.0298 0.1306 0.2801 -0.5114 -0.5509 0.8921 0.0010 48 O23 3d1- -0.0151 -0.0567 -0.5689 0.4785 -0.4319 -0.5235 -0.5504 0.7422 0.2816 -0.0049 49 O23 3d0 0.1783 -0.7842 0.0183 0.5587 0.2734 0.4385 0.6895 0.6412 -0.0665 0.0018 50 O23 3d1+ 0.0458 -0.0605 0.9935 0.0577 0.5393 -0.6635 -0.3561 0.4455 0.1849 0.0017 51 O23 3d2+ -0.9384 -0.3334 0.0276 -0.5339 -0.2758 -0.5157 0.5942 0.2187 -0.2143 -0.0036 52 N12 1s 0.0003 -0.0011 0.0000 -0.0015 0.0005 -0.0010 0.0006 -0.0042 -0.0118 -0.0099 53 N12 2px -0.0134 -0.0016 0.0373 0.0208 0.0248 -0.0380 0.0198 -0.0359 -0.0314 -0.0005 54 N12 2px 0.0364 0.0099 -0.0665 0.1607 -0.0641 -0.0252 0.0413 -0.0836 0.1017 -0.0017 55 N12 2py 0.0140 -0.0276 -0.0212 0.0284 0.0208 -0.0406 0.0345 -0.0722 -0.0550 -0.0012 56 N12 2py -0.0346 0.0517 0.0384 -0.0858 -0.0252 0.0655 -0.0218 -0.0430 -0.1198 0.0010 57 N12 2pz 0.0084 -0.0372 0.0004 0.0402 0.0339 -0.0422 0.0300 -0.0535 -0.0396 -0.0025 58 N12 2pz -0.0387 0.1615 -0.0048 -0.0216 0.0898 -0.2077 0.1471 -0.0355 0.1457 0.0056 59 N3 2py -0.0034 -0.0172 0.0226 -0.0055 -0.0110 0.0129 0.0002 -0.0049 -0.0002 -0.0001 60 N3 2py 0.0184 0.0321 -0.0443 -0.1780 0.0436 0.0539 -0.0474 0.0508 -0.1486 0.0018 61 N45 1s 0.0006 -0.0026 0.0001 0.0014 -0.0021 -0.0030 -0.0038 0.0017 -0.0094 -0.0102 62 N45 2px -0.0087 -0.0223 -0.0212 -0.0047 -0.0555 -0.0163 -0.0222 0.0068 -0.0202 0.0023 63 N45 2px 0.0404 -0.0046 0.0431 0.1001 0.0600 -0.0563 0.0203 -0.0610 0.0525 -0.0027 64 N45 2py 0.0187 -0.0419 0.0156 0.0264 -0.0674 -0.0495 -0.0271 0.0057 -0.0188 -0.0005 65 N45 2py -0.0331 0.0376 -0.0261 -0.0255 0.0220 -0.0550 -0.1166 0.0387 -0.0887 0.0016 66 N45 2pz -0.0132 0.0542 -0.0022 -0.0215 0.0479 0.0326 0.0336 -0.0110 0.0303 0.0044 67 N45 2pz 0.0153 -0.0716 -0.0025 0.0800 0.2479 -0.0327 -0.0746 0.0275 -0.0899 -0.0082 68 N6 2py -0.0067 -0.0079 -0.0129 0.0167 0.0132 -0.0100 0.0057 -0.0029 0.0081 -0.0023 69 N6 2py 0.0141 0.0396 0.0204 -0.0975 -0.0380 0.0199 -0.0763 0.0718 -0.0901 0.0034 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9290 4.9676 5.2265 5.2374 5.3075 5.5658 5.6732 40.0792 40.4821 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0034 0.0000 0.0000 0.0026 0.0010 0.0030 0.0399 1.2432 2 FE1 2py 0.0001 0.0308 -0.0001 0.0010 0.0245 0.0094 0.0295 0.0236 0.7968 3 FE1 2py -0.0003 -0.0465 0.0002 -0.0086 -0.0196 -0.0218 -0.0426 -0.0062 -0.4226 4 FE1 2py 0.0023 0.0285 0.0009 -0.0050 -0.3424 0.3285 0.0518 -0.1318 0.2249 5 FE1 2py 0.0038 -0.0099 -0.0038 0.0025 -0.0180 0.1551 -0.1559 -0.0353 0.0591 6 FE1 3d2- -0.0001 -0.0013 0.0000 0.0024 -0.0163 0.0057 0.0067 -0.0005 -0.0017 7 FE1 3d2- 0.0003 0.0219 -0.0008 -0.0048 0.1008 -0.0311 -0.0623 0.0080 0.0141 8 FE1 3d2- -0.0039 -0.0348 0.0049 -0.0213 0.0449 0.0751 0.3607 0.0292 -0.0624 9 FE1 3d1- 0.0000 -0.0026 0.0000 -0.0030 -0.0261 0.0054 0.0107 -0.0032 -0.0021 10 FE1 3d1- -0.0005 0.0396 -0.0003 0.0134 0.1552 -0.0307 -0.0933 0.0251 0.0202 11 FE1 3d1- 0.0022 -0.0201 -0.0025 0.0108 0.1187 -0.2778 0.4375 0.0540 -0.0831 12 FE1 4f3- 0.0070 0.0002 1.0000 0.0103 0.0017 0.0004 -0.0044 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0581 -0.0032 0.4416 -0.8931 0.0262 -0.0268 -0.0015 -0.0008 14 FE1 4f1- -0.0001 0.0599 0.0099 -0.8966 -0.4372 0.0276 -0.0002 -0.0016 -0.0006 15 FE2 2py 0.0000 0.0001 0.0000 0.0010 0.0026 0.0021 0.0020 1.2427 -0.0409 16 FE2 2py -0.0001 0.0007 0.0002 0.0099 0.0246 0.0213 0.0201 0.7950 -0.0282 17 FE2 2py 0.0002 0.0142 -0.0005 -0.0132 -0.0356 -0.0270 -0.0363 -0.4192 0.0209 18 FE2 2py -0.0013 -0.2274 0.0027 -0.0232 0.0285 -0.1049 0.2631 0.2399 -0.1260 19 FE2 2py -0.0035 -0.0035 0.0039 0.0101 -0.0082 -0.2156 0.0767 0.0611 -0.0390 20 FE2 3d2- 0.0000 -0.0098 -0.0001 -0.0015 -0.0036 0.0035 0.0070 -0.0006 -0.0003 21 FE2 3d2- -0.0002 0.0545 0.0002 0.0102 0.0273 -0.0428 -0.0453 0.0060 0.0055 22 FE2 3d2- 0.0043 0.0183 -0.0039 0.0020 -0.0148 0.2528 0.2224 -0.0538 0.0154 23 FE2 3d1- 0.0001 0.0191 -0.0001 0.0005 0.0066 -0.0067 -0.0064 0.0006 0.0032 24 FE2 3d1- -0.0004 -0.0975 0.0008 -0.0153 -0.0476 0.0705 0.0467 -0.0090 -0.0229 25 FE2 3d1- 0.0014 -0.0968 -0.0017 -0.0050 0.0227 -0.5343 0.1099 0.0956 -0.0621 26 FE2 4f3- -0.9996 0.0022 0.0071 0.0002 0.0002 0.0027 0.0006 0.0000 0.0000 27 FE2 4f2- 0.0192 0.7956 -0.0005 0.0206 0.0578 0.0223 0.0006 0.0000 0.0012 28 FE2 4f1- 0.0217 -0.5973 0.0005 -0.0200 -0.0518 -0.0095 0.0108 -0.0001 -0.0018 29 H23 1s 0.0006 -0.0212 0.0004 -0.0083 -0.0006 0.0460 0.0691 -0.0233 -0.0265 30 H23 1s -0.0006 -0.0657 -0.0006 -0.0715 -0.1022 0.0338 0.0211 -0.0573 -0.0555 31 O1 2py -0.0080 -0.0009 0.0120 -0.0096 0.0019 0.0050 0.0154 0.0007 -0.0006 32 O1 2py 0.0152 0.0201 -0.0244 0.0239 0.0220 -0.0139 -0.0430 -0.0054 -0.0029 33 O1 2py -0.0103 0.0363 0.0163 -0.0007 0.0418 -0.0852 -0.1641 -0.0266 -0.0146 34 O1 3d2- -0.0023 -0.0117 0.0065 -0.0083 -0.0146 0.0019 0.0033 0.0026 0.0021 35 O1 3d1- -0.0021 -0.0048 -0.0055 0.0050 0.0012 0.0026 -0.0072 0.0045 -0.0035 36 O23 1s -0.0001 -0.2396 0.0020 -0.0129 -0.3521 -0.0667 -0.1125 0.0015 -0.0090 37 O23 1s 0.0000 -0.4070 0.0041 -0.0090 -0.6733 -0.2090 -0.3668 0.0628 0.0661 38 O23 2px -0.0147 0.0399 0.0197 0.0234 0.0432 -0.0166 -0.0300 0.0129 0.0168 39 O23 2px 0.0284 -0.1527 -0.0386 -0.0674 -0.2060 0.0767 0.1260 -0.0397 -0.0529 40 O23 2px -0.0180 -0.0228 0.0288 -0.0230 -0.0119 0.1856 0.3141 -0.0156 -0.0257 41 O23 2py 0.0081 0.0676 -0.0121 0.0206 0.0787 -0.0190 -0.0210 0.0238 0.0279 42 O23 2py -0.0153 -0.2252 0.0251 -0.0676 -0.3125 0.1050 0.1322 -0.0795 -0.0974 43 O23 2py 0.0090 0.0371 -0.0175 -0.0409 0.0619 0.1535 0.2148 -0.0804 -0.0737 44 O23 2pz -0.0002 -0.0498 -0.0002 -0.0255 0.0404 -0.0208 0.0078 0.0010 0.0040 45 O23 2pz 0.0004 0.1723 0.0010 0.0595 -0.2091 0.1229 -0.0364 -0.0602 0.0294 46 O23 2pz 0.0124 0.0065 -0.0129 -0.0109 -0.0052 0.1412 -0.0215 -0.1617 0.1532 47 O23 3d2- 0.0025 -0.0320 -0.0060 -0.0095 -0.0697 0.0105 0.0152 -0.0032 -0.0098 48 O23 3d1- 0.0029 0.0482 0.0051 0.0109 -0.0828 0.0068 0.0033 -0.0002 -0.0138 49 O23 3d0 0.0000 -0.0286 0.0001 0.0105 -0.0194 0.0149 0.0233 -0.0025 -0.0056 50 O23 3d1+ -0.0040 0.0335 -0.0091 0.0003 -0.0491 0.0010 0.0103 -0.0053 -0.0039 51 O23 3d2+ 0.0046 0.0048 -0.0108 -0.0044 0.0234 -0.0040 -0.0049 0.0048 0.0081 52 N12 1s 0.0001 -0.0136 -0.0066 -0.0134 0.0427 0.2713 -1.4785 -0.0044 -0.0056 53 N12 2px 0.0003 0.0014 0.0045 0.0021 0.0076 0.0180 -0.0725 -0.0009 0.0058 54 N12 2px 0.0012 0.0126 -0.0174 0.0039 -0.0285 -0.0487 -0.0056 0.0017 0.0182 55 N12 2py -0.0001 -0.0004 -0.0030 0.0006 0.0176 0.0218 -0.1118 0.0012 0.0093 56 N12 2py 0.0000 0.0205 0.0094 -0.0023 0.0041 0.0161 -0.0405 -0.0089 -0.0025 57 N12 2pz 0.0004 0.0014 -0.0006 -0.0039 0.0116 0.0282 -0.0883 0.0008 0.0080 58 N12 2pz -0.0025 0.0106 0.0041 0.0036 -0.0619 0.0345 -0.0659 -0.0195 0.0260 59 N3 2py 0.0002 -0.0015 0.0027 -0.0016 0.0025 -0.0047 0.0069 0.0014 -0.0003 60 N3 2py -0.0008 -0.0003 -0.0089 -0.0043 0.0258 0.0506 -0.0155 -0.0060 -0.0169 61 N45 1s -0.0038 0.0337 -0.0004 -0.0199 -0.0385 -1.4743 -0.2805 -0.0059 -0.0036 62 N45 2px -0.0054 0.0061 0.0000 -0.0004 0.0014 -0.0755 -0.0088 0.0055 -0.0011 63 N45 2px 0.0164 -0.0160 -0.0005 -0.0029 0.0050 0.0308 -0.0599 0.0157 0.0052 64 N45 2py 0.0031 0.0154 0.0000 -0.0009 -0.0008 -0.1114 -0.0192 0.0092 0.0005 65 N45 2py -0.0099 -0.0137 0.0009 0.0015 0.0204 -0.0534 -0.0055 -0.0081 -0.0057 66 N45 2pz 0.0003 -0.0094 -0.0003 0.0017 -0.0009 0.0950 0.0071 -0.0074 -0.0004 67 N45 2pz -0.0030 0.0543 0.0021 0.0024 -0.0117 0.0760 -0.0169 -0.0299 0.0205 68 N6 2py -0.0030 0.0022 0.0001 -0.0001 -0.0016 0.0088 -0.0020 -0.0001 0.0012 69 N6 2py 0.0108 0.0079 -0.0021 0.0034 0.0059 -0.0504 0.0494 -0.0176 -0.0073 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1143 2.3141 0.4636 0.9266 1.8365 3.6714 0.0627 0.0314 0.0628 0.0312 2px 2.0891 2.2162 0.0000 0.0000 1.5409 3.6358 0.6110 0.3493 0.5654 1.1694 2pz 2.2723 2.4635 0.0000 0.0000 1.6644 3.3066 1.2640 1.5824 1.1561 0.5872 3d0 1.9576 1.0449 0.0000 0.0000 0.0019 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1106 1.2405 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0452 1.1021 0.0000 0.0000 0.0044 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0885 2.1988 0.0000 0.0000 1.9153 3.2594 1.8407 -0.0144 1.7340 -0.0187 3d2- 1.0333 1.1010 0.0000 0.0000 0.0002 0.0066 0.0000 0.0000 0.0000 0.0000 3d1- 1.1205 1.2305 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8320 14.9121 0.4636 0.9266 6.9641 13.8872 3.7784 1.9487 3.5182 1.7692 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18027638 0.00000000 -6.31352929 Total nuclear -0.00113384 0.00000000 3.96842458 Total 0.17914255 0.00000000 -2.34510472 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.41516728 0.00000000 0.91786317 -214.42568068 0.00000000 -454.14877399 Total nuclear 184.04612900 0.00000000 -0.00015248 184.03777158 0.00000000 457.33693151 Total -30.36903828 0.00000000 0.91771069 -30.38790909 0.00000000 3.18815753 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87206005 0.00000000 1.37679476 119.85628996 0.00000000 -239.72835001 Total nuclear -136.64122255 0.00000000 -0.00022872 -136.65375867 0.00000000 273.29498122 Total -16.76916250 0.00000000 1.37656604 -16.79746872 0.00000000 33.56663121 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.31030465 0.00251500 -0.00000992 -0.00316534 -0.00797600 0.52449364 -0.00007668 0.00160721 -0.00049994 0.30887955 -0.00030684 -0.00170698 0.00178789 -0.20947387 0.30889930 -0.20949376 -0.00222807 -0.00033206 -0.00010485 0.00104288 0.31009172 symmetry species 2 0.30993214 -0.00012281 0.30869636 -0.00021028 -0.20921430 0.30878131 0.20912995 0.00015910 0.00014651 0.30993125 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0004 -0.0003 0.0016 0.0035 0.0017 0.0035 0.0000 0.0000 0.0004 0.0002 2px 0.0005 0.0000 0.0000 0.0000 0.0032 0.0078 0.0007 -0.0001 0.0042 0.0090 2pz -0.0006 -0.0007 0.0000 0.0000 0.0106 0.0228 0.0007 0.0015 0.0082 0.0045 3d0 0.0038 0.5181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.0956 0.4879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0979 0.5015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0005 0.0001 0.0000 0.0000 0.0040 0.0072 0.0015 0.0001 0.0127 0.0001 3d2- 0.0981 0.5023 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.0961 0.4888 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.3923 2.4977 0.0016 0.0035 0.0197 0.0416 0.0029 0.0015 0.0256 0.0137 Total electronic charge= 3.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.96 0.00 - Input processing : 0.68 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.28 0.00 2) Wave function optimization : 9194.50 1.00 - transformation section : 8594.97 0.93 . AO=>MO integral transformation : 3171.36 0.34 . Fock-matrix generation : 3242.17 0.35 - CI optimization : 522.09 0.06 . construct Hdiag : 1.25 0.00 . construct Hsel : 46.08 0.01 . Davidson diagonalization : 442.51 0.05 .. sigma vector generation : 341.72 0.04 .. HCSCE : 0.34 0.00 .. page_in/page_out : 53.52 0.01 . density matrix generation : 30.60 0.00 - orbital optimization : 77.32 0.01 3) Output section : 3.89 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 3.89 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 9199.35 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 20.00 7868.44 22.00 8655.28 15 JOBIPH 895.40 58.00 4043.73 225.00 7263.16 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 817.03 322.00 7516.69 89.00 2077.59 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 83205.0021300240.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 83651.0021322753.39 357.00 18290.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Dec 30 09:42:29 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link JOBIPH /work1/yannick/Fe32/molcas/Fe32.JobIph Making symbolic link JOBMIX /work1/yannick/Fe32/molcas/Fe32.JobMix Making symbolic link PT2ORB /work1/yannick/Fe32/molcas/Fe32.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe32/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe32/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe32/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe32/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe32/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe32/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe32/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe32/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe32/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe32/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe32/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe32/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe32/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe32/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe32/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe32/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe32/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe32/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe32/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe32/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe32/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe32/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe32/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe32/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe32/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe32/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe32/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe32/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe32/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe32/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe32/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe32/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe32/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe32/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe32/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe32/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe32/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe32/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe32/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe32/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe32/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe32/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Dec 30 09:42:30 CET 2002 Input File: yannick.temp_interpret.17734 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 09:42:30 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Dec 30 07:29:01 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.18897 4 H23 -2.45003 -4.24357 0.18897 5 O1 2.97462 0.00000 0.18897 6 O23 -1.48740 -2.57607 0.18897 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.18897 12 O23 -1.48740 2.57607 0.18897 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.704660 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Number of configuration state fnc. 9880 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510061 Approximate needs (provisional guess only): Needed for POLY3: 2023780 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8591 -4.5092 -3.2846 -3.2810 -2.9606 -2.9597 -1.5525 -1.5349 -0.9714 -0.9078 1 FE1 1s -0.0005 0.4296 -0.0004 -0.0001 -0.0005 -0.0017 0.0212 0.0029 -0.0333 -0.0018 2 FE1 1s -0.0008 0.7559 -0.0005 -0.0002 -0.0016 -0.0038 0.0446 0.0060 -0.0699 -0.0034 3 FE1 1s -0.0007 0.5147 -0.0021 -0.0003 0.0012 0.0006 0.0309 0.0040 -0.0585 -0.0027 4 FE1 1s 0.0020 0.0324 0.0081 -0.0012 -0.0024 -0.0064 -0.0669 -0.0069 0.0542 -0.0097 5 FE1 1s -0.0057 -0.0202 0.0391 0.0045 -0.0006 0.0023 0.0204 0.0104 -0.0822 0.0023 6 FE1 1s 0.0001 0.0007 0.0044 0.0002 -0.0012 -0.0016 0.0044 0.0016 0.0070 0.0054 7 FE1 2px 0.0000 0.0004 0.0001 -0.0001 -0.0909 0.0633 0.0008 -0.0053 -0.0008 0.0066 8 FE1 2px 0.0001 0.0026 0.0005 -0.0010 -0.6013 0.4184 0.0052 -0.0365 -0.0059 0.0463 9 FE1 2px 0.0001 0.0009 0.0003 0.0000 -0.3252 0.2273 0.0019 -0.0134 -0.0025 0.0215 10 FE1 2px -0.0003 -0.0014 -0.0001 -0.0044 -0.0050 0.0041 -0.0019 0.0153 0.0041 -0.0029 11 FE1 2px -0.0004 0.0022 0.0002 -0.0010 -0.0002 -0.0011 0.0015 -0.0024 -0.0034 -0.0132 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 -0.0629 -0.0901 -0.0056 -0.0007 0.0079 0.0005 13 FE1 2pz -0.0002 -0.0027 -0.0051 0.0002 -0.4164 -0.5963 -0.0386 -0.0050 0.0557 0.0037 14 FE1 2pz 0.0000 -0.0009 -0.0031 0.0002 -0.2295 -0.3297 -0.0160 -0.0019 0.0250 0.0019 15 FE1 2pz -0.0011 -0.0088 -0.0125 0.0003 -0.0022 -0.0015 0.0132 -0.0001 -0.0112 -0.0024 16 FE1 2pz 0.0003 0.0028 -0.0114 -0.0008 0.0024 0.0026 -0.0090 -0.0038 0.0178 -0.0049 17 FE1 3d0 0.0021 0.0344 0.0039 -0.0025 0.0028 -0.0179 -0.0024 0.0244 0.0464 -0.1197 18 FE1 3d0 0.0010 0.0190 0.0052 -0.0009 0.0010 -0.0081 0.0002 0.0102 0.0207 -0.0474 19 FE1 3d0 0.0018 0.0062 -0.0025 -0.0009 -0.0029 -0.0066 -0.0006 -0.0002 0.0195 0.0027 20 FE1 3d1+ -0.0001 -0.0014 -0.0002 0.0001 -0.0001 0.0012 0.0022 -0.0154 -0.0082 0.0512 21 FE1 3d1+ -0.0001 -0.0003 0.0000 0.0009 -0.0005 0.0011 0.0016 -0.0107 -0.0044 0.0216 22 FE1 3d1+ 0.0011 0.0032 -0.0003 0.0007 -0.0003 -0.0015 -0.0010 0.0043 -0.0043 -0.0186 23 FE1 3d2+ 0.0000 -0.0010 -0.0001 0.0002 0.0005 -0.0001 -0.0015 0.0099 0.0042 -0.0159 24 FE1 3d2+ -0.0003 -0.0008 0.0001 0.0001 0.0003 -0.0001 -0.0006 0.0068 0.0016 -0.0036 25 FE1 3d2+ 0.0012 -0.0011 -0.0009 -0.0031 -0.0004 0.0012 -0.0017 0.0031 0.0049 -0.0258 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0011 -0.0025 -0.0006 -0.0001 -0.0001 0.0001 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 -0.0021 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0009 -0.0001 0.0011 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0008 -0.0001 0.0004 0.0000 30 FE2 1s 0.4366 0.0003 0.0020 0.0001 -0.0004 -0.0006 0.0190 0.0027 -0.0505 -0.0086 31 FE2 1s 0.7799 0.0005 0.0032 0.0002 -0.0002 -0.0004 0.0409 0.0057 -0.1106 -0.0180 32 FE2 1s 0.5035 0.0011 0.0050 -0.0001 -0.0023 -0.0038 0.0305 0.0045 -0.0908 -0.0189 33 FE2 1s 0.0068 -0.0047 -0.0087 0.0007 0.0061 0.0110 -0.0992 -0.0147 0.2100 0.0330 34 FE2 1s 0.0016 0.0115 -0.0424 -0.0038 0.0009 -0.0019 -0.0033 -0.0086 0.0168 -0.0069 35 FE2 1s 0.0007 -0.0001 -0.0041 -0.0005 0.0006 0.0008 -0.0019 -0.0012 0.0090 -0.0014 36 FE2 2px 0.0000 -0.0001 0.0031 -0.1127 0.0001 -0.0001 0.0005 -0.0040 -0.0003 0.0058 37 FE2 2px 0.0000 -0.0006 0.0208 -0.7497 0.0008 -0.0009 0.0039 -0.0279 -0.0022 0.0415 38 FE2 2px 0.0000 -0.0003 0.0106 -0.3816 0.0005 -0.0005 0.0011 -0.0064 -0.0007 0.0081 39 FE2 2px 0.0000 0.0016 0.0007 0.0044 -0.0003 -0.0007 -0.0052 0.0311 0.0014 -0.0648 40 FE2 2px 0.0002 -0.0006 -0.0006 0.0018 -0.0001 0.0004 0.0004 -0.0009 0.0014 0.0144 41 FE2 2pz -0.0003 -0.0001 0.1125 0.0032 -0.0007 -0.0010 0.0045 0.0006 -0.0061 0.0005 42 FE2 2pz -0.0021 -0.0009 0.7482 0.0210 -0.0047 -0.0070 0.0320 0.0041 -0.0437 0.0036 43 FE2 2pz -0.0021 -0.0002 0.3839 0.0107 -0.0023 -0.0037 0.0097 0.0015 -0.0041 0.0046 44 FE2 2pz -0.0009 -0.0042 -0.0178 -0.0002 0.0052 0.0088 -0.0428 -0.0076 0.0229 -0.0187 45 FE2 2pz 0.0004 0.0020 -0.0122 -0.0012 -0.0004 -0.0008 -0.0022 -0.0025 -0.0267 -0.0177 46 FE2 3d0 0.0007 0.0029 -0.0007 -0.0001 0.0002 -0.0011 -0.0025 0.0011 0.0252 -0.0038 47 FE2 3d0 0.0008 0.0007 -0.0026 -0.0004 0.0027 0.0035 -0.0043 -0.0002 0.0205 -0.0009 48 FE2 3d0 -0.0064 -0.0011 -0.0031 0.0035 0.0012 0.0016 0.0024 0.0021 -0.0232 -0.0064 49 FE2 3d1+ 0.0000 0.0003 0.0000 0.0026 -0.0001 -0.0001 -0.0025 0.0191 0.0055 -0.0873 50 FE2 3d1+ 0.0002 0.0003 -0.0002 0.0021 -0.0005 0.0002 -0.0020 0.0161 0.0033 -0.0527 51 FE2 3d1+ 0.0006 0.0013 -0.0003 0.0030 0.0002 -0.0008 -0.0016 0.0038 0.0004 -0.0465 52 FE2 3d2+ 0.0001 0.0007 0.0001 0.0004 0.0002 -0.0005 -0.0014 0.0120 0.0007 -0.0372 53 FE2 3d2+ 0.0001 0.0005 -0.0001 0.0004 -0.0001 -0.0002 -0.0011 0.0096 -0.0001 -0.0218 54 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0014 -0.0004 0.0006 -0.0008 0.0056 0.0063 -0.0206 55 FE2 4f0 0.0002 0.0001 0.0001 0.0000 0.0001 0.0001 0.0005 0.0001 0.0000 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0014 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0009 0.0002 -0.0010 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0003 0.0000 59 H1 1s 0.0004 0.0025 0.0002 0.0000 0.0003 -0.0011 -0.0742 0.0856 -0.1389 0.1670 60 H1 1s 0.0001 0.0011 0.0014 0.0009 0.0003 -0.0016 -0.0016 0.0106 -0.0543 0.0736 61 H23 1s 0.0003 0.0001 0.0000 -0.0003 0.0000 0.0002 -0.1105 -0.1101 -0.2213 -0.2037 62 H23 1s 0.0007 -0.0023 0.0025 -0.0012 -0.0010 -0.0005 -0.0026 -0.0103 -0.0780 -0.0823 63 O1 1s -0.0002 0.0011 -0.0008 0.0013 0.0017 -0.0064 0.2971 -0.3215 -0.0106 0.0526 64 O1 1s 0.0000 -0.0039 0.0042 -0.0039 -0.0031 0.0057 -0.3485 0.3831 0.0211 -0.0846 65 O1 2px 0.0001 0.0042 -0.0012 0.0016 0.0016 -0.0071 -0.0155 0.0302 -0.2970 0.3624 66 O1 2px -0.0007 0.0052 -0.0031 0.0008 0.0006 -0.0050 -0.0046 0.0086 -0.2402 0.3005 67 O1 2px -0.0002 0.0029 -0.0005 -0.0007 0.0010 0.0002 -0.0224 0.0121 -0.0216 0.0525 68 O1 2pz -0.0005 -0.0025 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-0.0025 0.0005 0.0229 15 FE1 2pz -0.0020 0.0004 -0.0342 0.0176 0.1859 -0.0372 0.1953 0.0708 0.1208 -0.3453 16 FE1 2pz 0.0057 -0.0053 0.0129 0.6272 -0.6796 0.1624 -1.1050 -0.2091 -2.3164 1.7143 17 FE1 3d0 0.0220 -0.0055 0.2386 -0.0004 0.0213 -0.0048 0.0249 0.0033 0.0142 -0.0306 18 FE1 3d0 0.0093 -0.0018 0.0912 0.0131 0.0038 -0.0044 0.0105 0.0015 -0.0112 -0.0116 19 FE1 3d0 0.0071 -0.0053 0.0482 0.1424 -0.1517 0.0591 0.0944 -0.0265 0.0599 0.0155 20 FE1 3d1+ -0.3417 0.0242 0.7850 -0.0004 -0.0025 -0.0093 -0.0071 -0.0177 -0.0065 0.0049 21 FE1 3d1+ -0.1149 0.0110 0.2514 -0.0001 -0.0029 -0.0191 -0.0058 0.0064 -0.0037 0.0037 22 FE1 3d1+ -0.0216 -0.0035 -0.0909 0.0043 -0.0346 -0.0579 0.0968 -0.3552 0.0450 0.0984 23 FE1 3d2+ -0.8060 0.0060 -0.3450 -0.0004 0.0030 0.0166 0.0055 -0.0010 0.0046 -0.0029 24 FE1 3d2+ -0.2473 0.0029 -0.1008 -0.0014 0.0066 0.0065 -0.0001 -0.0105 -0.0005 -0.0141 25 FE1 3d2+ 0.0023 -0.0058 0.0412 0.0052 -0.0463 0.1012 0.0104 0.1939 0.0304 0.1756 26 FE1 4f0 0.0000 0.0000 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0.0263 -0.0153 -0.0356 0.0044 0.0295 -0.0069 0.0461 0.0633 62 H23 1s 0.0019 -0.0020 0.0433 0.1076 0.0688 0.0376 -0.0020 -0.0097 -0.1908 -0.2651 63 O1 1s -0.0063 0.0017 -0.0367 -0.0197 -0.0487 -0.0279 0.0252 0.0268 0.0334 0.0433 64 O1 1s 0.0170 0.0044 0.0627 0.0708 0.1559 0.1538 -0.0628 -0.1269 -0.1255 -0.1792 65 O1 2px 0.0025 0.0076 -0.0288 0.0145 0.0280 0.0417 -0.0021 -0.0481 -0.0161 0.0031 66 O1 2px 0.0013 0.0074 -0.0414 -0.0117 0.0328 0.0897 -0.0286 -0.0916 -0.0113 0.0198 67 O1 2px 0.0033 0.0011 -0.0018 -0.1336 -0.1891 0.3654 0.1139 -0.1241 0.3152 0.3424 68 O1 2pz 0.0343 -0.0156 0.0405 -0.0226 -0.0094 -0.0466 0.0368 -0.0418 0.0151 0.0332 69 O1 2pz 0.0350 -0.0159 0.0502 -0.0369 -0.0239 -0.0701 0.0532 -0.0481 0.0348 0.0710 70 O1 2pz 0.0180 0.0008 0.0755 0.2516 -0.1550 -0.2279 -0.0122 -0.4852 -0.2176 0.0023 71 O1 3d0 -0.0017 -0.0002 0.0005 -0.0005 -0.0008 -0.0035 -0.0017 0.0020 -0.0010 0.0004 72 O1 3d1+ 0.0010 0.0002 0.0040 0.0011 -0.0011 0.0014 -0.0003 0.0009 -0.0005 0.0005 73 O1 3d2+ 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N45 2pz 0.0140 0.0092 0.0118 0.0616 0.0656 -0.0209 0.0011 0.1033 -0.2381 -0.2667 109 N6 1s -0.0017 -0.0016 0.0005 0.0242 -0.0009 -0.0164 0.0032 0.0008 -0.0178 -0.0196 110 N6 2px -0.0081 -0.0067 0.0033 0.0195 0.0261 -0.0120 -0.0243 0.0198 -0.0333 -0.0531 111 N6 2px -0.0108 -0.0087 0.0062 -0.0119 0.0605 0.0914 -0.0892 0.0505 -0.0533 -0.0666 112 N6 2pz -0.0048 -0.0066 0.0021 0.0546 -0.0255 -0.0005 0.0462 -0.0033 -0.0622 -0.0399 113 N6 2pz -0.0070 -0.0075 -0.0021 0.0371 0.0108 0.0304 0.0436 -0.0019 -0.1080 -0.1456 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0819 -0.0576 -0.0483 -0.0378 -0.0318 -0.0144 -0.0063 0.0107 0.0169 0.0261 1 FE1 1s -0.0039 -0.0008 0.0014 -0.0008 -0.0065 -0.0073 0.0027 0.0214 0.0062 -0.0021 2 FE1 1s -0.0082 -0.0016 0.0050 0.0010 -0.0117 -0.0161 0.0049 0.0372 -0.0044 0.0088 3 FE1 1s -0.0101 -0.0022 -0.0048 -0.0136 -0.0235 -0.0156 0.0113 0.0894 0.0828 -0.0584 4 FE1 1s 0.1795 -0.0361 0.2985 0.1324 -0.3131 -0.2286 -0.6754 -0.3559 -1.9100 1.2958 5 FE1 1s 0.2022 0.1458 3.9527 -0.1902 2.7588 0.4302 -1.7431 -4.7890 2.0998 -1.8908 6 FE1 1s -0.3024 0.3166 2.0437 0.1776 0.4691 0.2622 -0.2363 -2.0392 0.1416 -0.3690 7 FE1 2px -0.0022 0.0010 0.0004 -0.0012 0.0007 0.0019 0.0009 -0.0004 -0.0010 -0.0014 8 FE1 2px -0.0158 0.0073 0.0026 -0.0085 0.0052 0.0141 0.0063 -0.0030 -0.0076 -0.0104 9 FE1 2px -0.0183 0.0028 0.0014 -0.0162 -0.0042 0.0003 -0.0032 -0.0121 0.0040 0.0074 10 FE1 2px 0.4678 -0.2731 -0.0174 0.3532 -0.0023 0.2609 0.0541 0.0250 -0.0557 -0.0542 11 FE1 2px 0.1504 1.2515 0.0298 0.0650 0.4169 0.5144 0.2773 0.7500 -0.7188 -0.8746 12 FE1 2pz 0.0006 -0.0009 -0.0003 0.0000 0.0014 -0.0032 -0.0043 0.0055 -0.0069 0.0012 13 FE1 2pz 0.0041 -0.0065 -0.0024 -0.0003 0.0103 -0.0231 -0.0310 0.0399 -0.0499 0.0084 14 FE1 2pz 0.0088 -0.0075 0.0029 0.0050 0.0437 -0.0133 -0.0269 -0.0084 0.0215 -0.0121 15 FE1 2pz -0.0950 0.0411 -0.2891 -0.1505 -0.2776 0.2261 0.8358 0.4675 0.0344 -0.1816 16 FE1 2pz 0.2347 -0.3191 -1.2917 -0.0852 -1.0524 -0.4948 0.0662 3.6791 -1.1676 1.2563 17 FE1 3d0 -0.0057 0.0022 0.0176 -0.0016 -0.0401 -0.0095 -0.0127 0.0968 0.0592 0.0151 18 FE1 3d0 -0.0033 0.0026 0.0310 -0.0017 -0.0352 -0.0135 -0.0699 0.0382 0.0108 0.0089 19 FE1 3d0 -0.0101 0.0277 -0.3775 0.2224 0.4341 0.0494 0.2366 -0.9115 0.5863 -0.0313 20 FE1 3d1+ 0.0127 -0.0323 0.0014 0.0016 0.0047 0.0680 -0.0009 -0.0129 -0.0042 0.0014 21 FE1 3d1+ -0.0132 0.0025 0.0009 -0.0069 0.0136 0.0439 -0.0004 -0.0004 -0.0017 -0.0024 22 FE1 3d1+ -0.1549 0.0173 -0.0136 0.1195 -0.2609 -0.1876 -0.1496 -0.1978 0.1269 0.3626 23 FE1 3d2+ -0.0081 0.0187 -0.0015 -0.0110 0.0140 0.0342 -0.0071 0.0251 -0.0067 -0.0145 24 FE1 3d2+ 0.0137 -0.0283 0.0021 -0.0160 0.0243 0.0277 0.0092 0.0261 -0.0073 -0.0306 25 FE1 3d2+ -0.2286 0.6423 -0.0356 0.3972 -0.2471 -0.0256 -0.1866 -0.1368 0.0330 0.4025 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0006 0.0009 0.0026 -0.0008 0.0003 0.0007 27 FE1 4f1+ 0.0003 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 28 FE1 4f2+ 0.0003 0.0003 0.0000 -0.0003 -0.0001 -0.0016 0.0001 -0.0004 0.0008 0.0003 29 FE1 4f3+ 0.0001 -0.0001 0.0005 0.0000 -0.0005 -0.0003 0.0005 -0.0009 -0.0012 0.0006 30 FE2 1s -0.0031 -0.0033 0.0035 0.0087 0.0543 0.0060 0.0711 0.0286 0.0364 0.0756 31 FE2 1s -0.0090 -0.0075 0.0019 0.0179 0.1210 0.0118 0.1404 0.0556 0.0701 0.1616 32 FE2 1s 0.0006 -0.0083 0.0322 0.0290 0.1415 0.0211 0.2562 0.1070 0.1402 0.2257 33 FE2 1s 0.0535 -0.0065 -0.1002 -0.0713 -0.4017 -0.3966 -2.7621 -1.0374 -1.6740 -1.3556 34 FE2 1s 0.3797 -0.3959 -3.6762 0.2578 -1.2967 -0.3690 3.5745 6.3404 0.3539 2.2291 35 FE2 1s -0.0777 -0.1804 -2.1930 -0.2223 -1.0567 -0.1384 0.1274 1.6319 -0.4055 0.1912 36 FE2 2px -0.0019 -0.0001 -0.0001 -0.0051 0.0037 0.0048 0.0012 0.0036 -0.0025 -0.0075 37 FE2 2px -0.0139 -0.0010 -0.0008 -0.0378 0.0273 0.0352 0.0088 0.0267 -0.0186 -0.0555 38 FE2 2px -0.0051 0.0060 -0.0014 0.0008 0.0159 0.0279 0.0044 0.0162 -0.0135 -0.0285 39 FE2 2px 0.2536 -0.3590 0.0196 0.0491 -0.3601 -0.5161 -0.1332 -0.4016 0.3348 0.6750 40 FE2 2px -1.2105 -0.3412 0.0936 -1.4610 0.5157 -0.5302 0.2583 0.0665 0.0227 -0.5626 41 FE2 2pz -0.0012 0.0012 -0.0018 -0.0019 -0.0111 0.0020 0.0027 -0.0012 0.0021 -0.0037 42 FE2 2pz -0.0092 0.0086 -0.0134 -0.0140 -0.0821 0.0151 0.0199 -0.0086 0.0152 -0.0275 43 FE2 2pz -0.0096 0.0054 0.0003 -0.0018 -0.0183 0.0033 -0.0211 -0.0420 0.0038 0.0024 44 FE2 2pz 0.1705 -0.1489 0.0443 0.1025 0.8395 -0.1708 0.2238 0.9889 -0.4130 0.4686 45 FE2 2pz -0.1296 -0.0776 -3.0776 -0.3217 -2.0436 0.1168 1.8062 2.2795 -0.3381 0.3599 46 FE2 3d0 0.0047 0.0035 0.0738 0.0040 -0.0139 0.0012 -0.0115 -0.0024 0.0321 -0.0013 47 FE2 3d0 -0.0008 0.0081 0.0353 0.0048 -0.0727 -0.0100 -0.0459 0.0000 -0.0386 0.0132 48 FE2 3d0 0.0224 -0.1631 -0.5544 -0.3053 0.9115 0.2303 1.2490 0.8482 -0.1633 -0.2262 49 FE2 3d1+ 0.0089 0.0448 -0.0017 0.0063 -0.0001 -0.0083 -0.0036 -0.0034 0.0035 0.0175 50 FE2 3d1+ 0.0330 -0.0058 -0.0041 0.0078 0.0027 0.0116 -0.0002 0.0040 -0.0023 -0.0184 51 FE2 3d1+ -0.1232 -0.3202 0.0597 -0.2428 -0.0500 -0.1255 0.1059 0.0186 -0.0391 -0.1609 52 FE2 3d2+ -0.0527 -0.0228 0.0056 -0.0099 0.0005 -0.0087 0.0052 -0.0007 -0.0041 -0.0003 53 FE2 3d2+ 0.0107 -0.0298 0.0049 -0.0042 -0.0006 0.0096 0.0094 0.0081 -0.0066 -0.0162 54 FE2 3d2+ -0.2762 0.3466 -0.0688 0.0884 0.0529 -0.1747 -0.1196 -0.1105 0.1668 0.1749 55 FE2 4f0 0.0009 0.0002 0.0019 0.0005 -0.0003 -0.0003 -0.0015 -0.0003 -0.0011 0.0001 56 FE2 4f1+ 0.0012 0.0003 0.0001 -0.0022 0.0010 0.0006 0.0000 0.0003 -0.0001 0.0000 57 FE2 4f2+ -0.0013 -0.0010 0.0005 -0.0016 0.0006 0.0005 -0.0001 0.0002 0.0002 -0.0002 58 FE2 4f3+ 0.0002 0.0002 -0.0013 0.0004 -0.0002 -0.0001 -0.0003 -0.0003 -0.0006 0.0009 59 H1 1s 0.0234 -0.0521 -0.0173 -0.0005 0.0081 0.0122 -0.0504 -0.0255 -0.0586 0.0180 60 H1 1s -0.2552 0.3371 0.0473 -0.1481 0.0861 -0.1308 -0.1803 0.0226 -0.2832 -0.1344 61 H23 1s 0.0019 0.0383 -0.0317 0.0041 0.0546 -0.0481 -0.0599 -0.0278 -0.1297 -0.0274 62 H23 1s 0.1530 -0.3008 0.0667 0.1176 -0.2356 0.0312 -0.5041 -0.1660 -0.4490 -0.1133 63 O1 1s 0.0403 -0.0473 -0.0025 0.0256 -0.0120 -0.0116 -0.0604 -0.0208 -0.0048 0.0169 64 O1 1s -0.0579 0.0400 0.0303 -0.0609 0.0251 0.0576 0.1665 0.0813 0.0176 -0.0472 65 O1 2px -0.0564 0.1296 0.0333 -0.0003 -0.0444 -0.0533 0.0004 0.0190 0.0420 -0.0853 66 O1 2px -0.0085 0.1282 0.0370 0.0301 -0.0216 -0.0792 0.0719 0.0328 0.1381 -0.1446 67 O1 2px 1.2459 -1.8736 -0.2160 0.6304 0.0369 0.3953 -0.4822 -0.4609 -0.2023 1.1290 68 O1 2pz 0.0207 0.0109 0.0549 0.0610 -0.0851 0.0316 -0.0004 0.0026 -0.0778 -0.0119 69 O1 2pz 0.0210 0.0101 0.0796 0.0713 -0.1952 0.0349 0.0090 0.0025 -0.1228 0.0302 70 O1 2pz -0.3017 -0.2780 -0.4109 -0.3935 0.4443 -0.7487 -0.4403 -0.6423 0.9969 -0.1385 71 O1 3d0 0.0022 0.0009 0.0007 0.0023 -0.0015 -0.0028 0.0000 -0.0022 0.0037 0.0021 72 O1 3d1+ 0.0005 -0.0013 -0.0007 -0.0003 0.0008 -0.0031 -0.0075 -0.0052 0.0021 -0.0049 73 O1 3d2+ -0.0014 0.0021 -0.0012 -0.0029 0.0013 -0.0014 -0.0038 -0.0021 -0.0099 -0.0031 74 O23 1s -0.0035 0.0376 0.0018 -0.0246 0.0423 -0.0151 -0.0739 0.0051 -0.0652 -0.0818 75 O23 1s -0.0686 -0.0036 0.0530 0.0735 -0.1368 0.0354 0.2002 -0.0112 0.1890 0.3739 76 O23 2px 0.0828 0.0147 -0.0281 -0.0804 0.1240 -0.0590 0.0893 0.0323 -0.0969 -0.0799 77 O23 2px 0.1085 0.0137 -0.0253 -0.1192 0.1519 -0.1036 0.0942 0.0534 -0.2288 -0.1595 78 O23 2px 0.0853 -0.1392 -0.0278 1.3771 -1.8151 0.4642 -0.8830 -0.9323 1.3332 1.6770 79 O23 2py -0.0880 0.1099 -0.0538 0.0658 0.1021 -0.0612 0.0289 -0.0087 -0.0676 0.1399 80 O23 2py -0.0724 0.1256 -0.0490 0.1119 0.0105 -0.1120 -0.0535 -0.0483 -0.2154 0.2475 81 O23 2py 0.7903 -1.6745 0.3358 -0.3119 -1.2113 0.6907 0.3278 0.0423 0.8903 -1.0430 82 O23 2pz -0.0060 0.0023 0.1104 -0.0957 -0.1446 -0.0439 -0.0151 -0.0011 -0.0977 -0.0389 83 O23 2pz 0.0046 0.0179 0.1562 -0.1448 -0.2913 -0.0335 0.0232 0.0185 -0.1714 -0.0404 84 O23 2pz 0.2314 0.3476 -0.8637 1.3382 0.6035 0.3154 -0.8059 -0.5035 0.8319 -0.6026 85 O23 3d2- 0.0021 -0.0044 -0.0023 0.0025 -0.0014 -0.0026 -0.0079 -0.0063 -0.0135 -0.0005 86 O23 3d1- -0.0017 -0.0034 0.0021 0.0006 -0.0026 -0.0020 0.0148 0.0036 -0.0010 0.0124 87 O23 3d0 -0.0020 -0.0004 0.0022 -0.0021 0.0007 0.0049 0.0012 -0.0006 0.0032 -0.0022 88 O23 3d1+ 0.0039 0.0038 0.0003 -0.0044 -0.0003 0.0058 0.0053 0.0047 0.0008 0.0074 89 O23 3d2+ 0.0024 -0.0029 0.0014 -0.0008 0.0002 -0.0021 0.0058 0.0036 0.0082 -0.0006 90 N12 1s -0.0087 -0.0003 0.0044 0.0018 -0.0134 -0.0042 0.0005 0.0347 -0.0638 0.0218 91 N12 2px 0.0480 -0.0271 -0.0121 -0.0185 -0.0185 -0.2304 -0.0077 -0.0745 0.1346 0.0401 92 N12 2px 0.2330 -0.2822 -0.0865 -0.0495 0.0146 -0.6183 0.1031 -0.2210 0.4063 0.0785 93 N12 2py -0.0100 0.0023 -0.0217 0.0294 0.0375 0.1689 -0.0861 0.0167 0.1025 0.0081 94 N12 2py -0.1024 0.1488 -0.1703 0.2022 0.0479 0.5094 -0.1951 -0.0166 0.3226 0.2094 95 N12 2pz 0.0312 -0.0278 0.0242 -0.0106 0.0026 -0.0229 0.1514 -0.2651 -0.0356 -0.0654 96 N12 2pz 0.0642 -0.0829 0.0981 -0.0544 -0.0558 -0.0532 0.3821 -0.7048 -0.1093 -0.3186 97 N3 1s -0.0005 0.0012 0.0021 -0.0020 -0.0094 -0.0096 -0.0019 0.0119 -0.0259 0.0197 98 N3 2px -0.0081 0.0158 0.0109 0.0048 -0.0081 0.0867 0.0217 -0.1018 0.0077 0.0597 99 N3 2px 0.0087 0.0100 0.0796 0.0555 -0.0817 0.2355 -0.0363 -0.3002 0.0531 0.2185 100 N3 2pz -0.0049 0.0344 -0.0016 -0.0019 0.0308 0.0716 0.0317 -0.0934 0.0223 -0.0412 101 N3 2pz -0.0465 0.1268 0.0244 -0.0082 0.0096 0.1906 0.0496 -0.2215 0.0539 -0.1184 102 N45 1s -0.0057 -0.0132 -0.0020 0.0024 0.0765 0.0008 -0.0067 -0.0047 -0.0093 0.0140 103 N45 2px 0.2204 0.1302 0.0352 0.2240 -0.0769 -0.0247 0.0154 0.0214 -0.0254 -0.1278 104 N45 2px 0.7539 0.2417 0.0939 0.6356 -0.1990 -0.0545 0.1132 0.0308 -0.0987 -0.4747 105 N45 2py -0.1248 -0.1076 0.0967 0.0379 -0.1049 -0.0102 -0.0268 0.0043 -0.0237 -0.1154 106 N45 2py -0.4719 -0.2212 0.1961 0.0495 -0.1693 -0.0677 -0.0926 -0.1242 -0.0187 -0.2858 107 N45 2pz -0.0862 -0.0716 0.2538 0.1329 0.2209 -0.0394 0.0500 0.0433 0.0355 -0.0166 108 N45 2pz -0.1899 -0.3008 0.6304 0.4207 1.4591 -0.0411 0.5708 0.4966 0.1066 -0.3196 109 N6 1s 0.0012 0.0054 -0.0002 0.0137 0.0265 -0.0108 -0.0102 -0.0144 0.0013 0.0406 110 N6 2px -0.0217 -0.0347 -0.0451 0.1821 0.0378 -0.0312 0.0441 -0.0051 0.0077 0.0430 111 N6 2px -0.0415 -0.0707 -0.1047 0.6158 0.0003 -0.2081 0.0695 -0.0443 0.0909 0.3555 112 N6 2pz 0.1074 0.0564 0.1173 -0.0976 0.0805 0.0300 -0.0404 -0.0109 0.0463 0.1084 113 N6 2pz 0.3104 0.1247 0.3006 -0.3378 0.4911 0.0631 0.0154 0.0487 0.1855 0.4735 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0527 0.0743 0.0926 0.1055 0.1269 0.1569 0.1662 0.1971 0.2050 0.2185 1 FE1 1s -0.0270 -0.0017 0.0471 -0.0118 -0.0768 -0.0566 0.0224 0.0048 -0.0090 -0.0062 2 FE1 1s -0.0508 -0.0039 0.0917 -0.0127 -0.1581 -0.0841 0.0365 0.0143 -0.0058 -0.0103 3 FE1 1s -0.0958 -0.0055 0.1619 -0.0884 -0.2241 -0.3160 0.1111 -0.0051 -0.0795 -0.0293 4 FE1 1s 0.8202 0.4628 -1.3180 1.6960 -0.3164 3.3907 -1.1452 -0.0291 0.0284 0.1049 5 FE1 1s -1.8237 4.1614 -5.2475 6.2097 -3.5976 -7.4131 1.7936 5.5129 1.8325 -1.8857 6 FE1 1s -0.2242 0.4809 -0.5030 0.6864 -0.1705 -0.4884 0.1897 0.2916 0.2720 -0.0790 7 FE1 2px 0.0023 0.0040 0.0030 0.0019 -0.0001 -0.0046 -0.0122 -0.0095 0.0035 -0.0002 8 FE1 2px 0.0169 0.0290 0.0218 0.0138 -0.0008 -0.0337 -0.0887 -0.0692 0.0256 -0.0013 9 FE1 2px 0.0210 0.0259 0.0334 0.0196 0.0035 -0.0224 -0.0654 -0.0642 0.0319 -0.0155 10 FE1 2px -0.3096 -0.6982 -0.7048 -0.2562 -0.1323 0.2149 0.8306 0.9143 -0.6085 0.2076 11 FE1 2px -0.7441 0.6184 -0.8332 -0.4837 -0.2483 -0.2683 -0.9224 -0.0750 0.1271 -0.6633 12 FE1 2pz -0.0011 -0.0004 0.0026 -0.0028 0.0020 -0.0126 0.0059 0.0005 0.0026 -0.0002 13 FE1 2pz -0.0082 -0.0027 0.0186 -0.0206 0.0146 -0.0917 0.0429 0.0036 0.0190 -0.0017 14 FE1 2pz -0.0234 0.0157 -0.0008 0.0121 -0.0102 -0.0977 0.0413 0.0217 0.0523 -0.0060 15 FE1 2pz 0.2570 -0.5932 0.1349 -0.9615 1.5604 1.2395 -0.6493 -0.3627 -0.9570 0.2090 16 FE1 2pz 0.8601 -1.4058 1.4822 -1.8899 0.7224 1.6429 -0.4678 -1.3212 -0.7971 0.3673 17 FE1 3d0 -0.0051 0.0192 -0.0171 0.0364 -0.0666 0.0269 -0.0069 -0.0267 -0.0866 -0.0077 18 FE1 3d0 0.0062 0.0487 -0.0612 0.0713 -0.0454 0.0231 -0.0021 -0.0524 -0.1164 -0.0031 19 FE1 3d0 -0.3002 -0.1198 0.7465 -0.1057 -0.5308 -0.2998 0.3078 1.0399 3.2909 0.0268 20 FE1 3d1+ 0.0221 0.0059 0.0003 -0.0081 0.0012 -0.0239 -0.0487 -0.0191 0.0021 -0.0380 21 FE1 3d1+ 0.0230 0.0189 -0.0056 -0.0275 -0.0047 -0.0007 0.0210 0.0313 -0.0301 -0.0249 22 FE1 3d1+ -0.2512 -0.1834 0.0344 0.1259 0.0898 0.1347 0.1195 0.0373 0.0321 -0.2885 23 FE1 3d2+ 0.0100 0.0215 0.0012 -0.0016 -0.0006 0.0067 0.0260 0.0407 -0.0258 0.0082 24 FE1 3d2+ 0.0270 0.0166 0.0014 0.0086 -0.0015 -0.0214 -0.0145 0.0192 -0.0143 0.0565 25 FE1 3d2+ -0.5397 -0.2362 -0.0366 -0.0210 0.0650 0.1004 -0.2317 -0.3231 0.4312 -0.2709 26 FE1 4f0 -0.0010 0.0010 0.0002 0.0013 -0.0021 0.0003 0.0005 0.0012 0.0017 -0.0001 27 FE1 4f1+ -0.0020 0.0006 0.0006 0.0006 0.0012 0.0005 -0.0001 0.0000 -0.0005 -0.0025 28 FE1 4f2+ 0.0014 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0007 0.0014 -0.0004 0.0020 29 FE1 4f3+ -0.0001 -0.0004 0.0007 0.0004 -0.0020 0.0014 -0.0008 -0.0003 -0.0010 0.0000 30 FE2 1s -0.0040 0.0147 -0.0109 0.0316 -0.0121 0.0166 0.0000 -0.0167 -0.0039 0.0046 31 FE2 1s -0.0103 0.0300 -0.0233 0.0721 -0.0379 0.0478 -0.0082 -0.0353 -0.0198 0.0106 32 FE2 1s -0.0050 0.0509 -0.0342 0.0759 0.0198 -0.0080 0.0396 -0.0554 0.0408 0.0117 33 FE2 1s 0.0481 -0.1927 0.1612 0.0163 -1.4168 1.4648 -0.9748 0.0610 -1.9134 -0.1187 34 FE2 1s 1.0684 -4.2609 6.0729 -6.8850 3.4762 5.3641 -1.0237 -5.2420 -1.0227 1.8246 35 FE2 1s 0.3745 -0.4782 0.3493 -0.7100 0.5336 0.4212 -0.1044 -0.4793 -0.3621 0.1076 36 FE2 2px 0.0003 -0.0118 0.0036 0.0156 0.0017 -0.0010 0.0001 -0.0044 0.0000 -0.0048 37 FE2 2px 0.0024 -0.0875 0.0268 0.1152 0.0124 -0.0075 0.0008 -0.0323 0.0000 -0.0352 38 FE2 2px -0.0153 -0.0556 0.0181 0.0603 0.0138 -0.0037 -0.0081 -0.0131 -0.0017 -0.0464 39 FE2 2px 0.3976 1.3078 -0.0555 -1.2212 -0.1823 0.1294 0.0968 0.1730 0.0734 0.8358 40 FE2 2px 0.9430 0.0096 0.3630 0.3843 -0.0584 0.3347 0.9175 0.1534 -0.0310 0.1827 41 FE2 2pz -0.0010 0.0003 0.0006 0.0043 -0.0136 0.0077 -0.0054 0.0071 -0.0005 -0.0022 42 FE2 2pz -0.0076 0.0018 0.0045 0.0314 -0.1005 0.0573 -0.0403 0.0526 -0.0040 -0.0167 43 FE2 2pz -0.0072 0.0352 -0.0336 0.0690 -0.0689 0.0182 -0.0080 0.0210 0.0108 -0.0075 44 FE2 2pz 0.2423 -0.6105 0.5104 -1.1494 1.2675 0.4596 -0.1613 -1.0816 -1.4718 0.2753 45 FE2 2pz 0.5626 -1.3889 1.6326 -2.1940 1.3061 1.5588 -0.3564 -1.4579 -0.4921 0.4781 46 FE2 3d0 -0.0046 0.0214 -0.0091 0.0265 -0.0389 0.0004 0.0140 -0.0395 -0.0309 0.0005 47 FE2 3d0 0.0192 0.0226 -0.0174 0.0288 -0.0191 0.0526 -0.0040 -0.0372 -0.0359 0.0030 48 FE2 3d0 -0.0375 -1.0463 0.4475 -1.3714 1.3230 -0.2893 -0.6325 1.0974 -0.4019 -0.0806 49 FE2 3d1+ -0.0126 0.0125 -0.0232 -0.0338 -0.0145 0.0084 0.0037 -0.0455 0.0293 0.0164 50 FE2 3d1+ -0.0029 -0.0437 0.0247 0.0413 0.0043 0.0091 0.0041 -0.0439 0.0251 -0.0067 51 FE2 3d1+ 0.3578 0.2901 -0.0615 0.1298 0.0416 -0.3878 -0.3825 1.1902 -0.7098 0.6572 52 FE2 3d2+ 0.0028 0.0262 -0.0070 -0.0022 0.0059 -0.0273 -0.0432 0.0621 -0.0545 -0.0228 53 FE2 3d2+ 0.0177 0.0043 0.0155 0.0276 0.0166 -0.0297 -0.0459 0.0406 -0.0218 0.0326 54 FE2 3d2+ -0.0869 -0.4133 0.0925 -0.1736 -0.2303 0.7494 1.2800 -1.4229 1.1226 0.4373 55 FE2 4f0 0.0005 0.0004 -0.0005 0.0012 0.0003 -0.0002 0.0006 -0.0001 0.0014 0.0003 56 FE2 4f1+ 0.0001 -0.0001 0.0015 0.0015 0.0009 0.0002 0.0001 0.0001 -0.0006 -0.0037 57 FE2 4f2+ 0.0000 -0.0009 0.0012 0.0010 0.0005 0.0005 0.0001 -0.0011 0.0005 -0.0028 58 FE2 4f3+ 0.0003 0.0009 -0.0004 0.0021 -0.0022 0.0016 -0.0010 0.0005 -0.0011 -0.0003 59 H1 1s -0.0060 0.0052 0.0122 -0.0237 0.0942 -0.0089 0.0275 0.0345 0.0186 -0.1456 60 H1 1s 0.0392 0.0314 -0.0145 -0.2352 0.8846 -0.1008 0.5299 0.1981 0.1905 -2.0238 61 H23 1s 0.0491 -0.0287 -0.0392 -0.0403 0.1255 -0.0551 0.0005 -0.0032 0.0945 0.1623 62 H23 1s 0.3548 -0.1058 -0.3829 -0.2305 1.1337 -0.8390 0.0004 -0.1989 0.6776 2.1050 63 O1 1s 0.0092 0.0039 -0.0242 -0.0364 0.0853 -0.0112 0.0506 0.0160 -0.0193 -0.0150 64 O1 1s 0.0223 -0.1010 0.2097 0.4249 -0.4860 0.1590 -0.5447 -0.1986 0.0104 0.1158 65 O1 2px 0.0363 0.0145 -0.0601 -0.0393 0.0110 -0.0220 -0.0182 0.0040 -0.0271 0.2143 66 O1 2px 0.0625 -0.0066 -0.1013 -0.1313 -0.0627 -0.0854 -0.0550 0.1202 -0.0228 0.6949 67 O1 2px -0.0912 -0.3247 0.5380 0.4224 -0.7997 0.3692 -0.8989 0.2505 -0.2457 1.5826 68 O1 2pz -0.0661 0.0115 -0.0654 -0.0708 -0.0532 -0.0902 -0.0266 -0.0125 0.0419 0.0076 69 O1 2pz -0.1158 0.0350 -0.2258 -0.1194 -0.0965 -0.2035 -0.0713 -0.0063 0.1272 0.0365 70 O1 2pz 1.1901 0.7726 2.8405 -0.7970 0.0727 1.5772 1.0503 -1.5305 0.9063 0.9657 71 O1 3d0 -0.0001 -0.0007 -0.0023 -0.0013 -0.0103 0.0122 0.0022 -0.0050 0.0019 0.0060 72 O1 3d1+ 0.0020 0.0065 0.0124 -0.0061 -0.0025 -0.0047 -0.0003 -0.0028 -0.0007 0.0009 73 O1 3d2+ 0.0009 -0.0006 0.0013 -0.0028 0.0076 0.0047 -0.0010 0.0016 0.0066 -0.0154 74 O23 1s 0.0426 0.0044 -0.0628 0.0032 0.1420 -0.0618 0.0008 -0.0866 -0.0006 0.0262 75 O23 1s -0.1775 0.0569 0.1313 -0.1016 -0.9643 0.7949 0.0267 0.5111 -0.1359 -0.1914 76 O23 2px 0.0463 0.0118 -0.0578 -0.0050 -0.1199 0.0325 -0.0011 -0.1386 0.1182 0.0337 77 O23 2px 0.1331 0.0479 -0.2169 -0.0465 -0.2082 0.1184 0.0698 -0.3444 0.2236 0.1362 78 O23 2px -1.1420 -1.1111 0.8854 0.6803 1.4686 -0.5597 0.4259 -1.5592 0.8041 1.2118 79 O23 2py 0.0002 0.0169 0.0187 0.0124 -0.0768 -0.0322 -0.0317 0.1536 -0.0363 0.2156 80 O23 2py 0.0858 0.1044 -0.1036 0.0733 -0.0708 -0.1030 -0.0946 0.3053 -0.2455 0.7109 81 O23 2py 0.6632 0.6615 -0.7231 -0.4566 1.3032 -1.6183 0.1534 0.0925 -0.5332 1.2794 82 O23 2pz 0.0602 -0.0031 0.1039 0.0660 -0.0295 -0.1072 0.1268 0.0595 0.0423 -0.0326 83 O23 2pz 0.1604 0.0609 0.1411 0.2115 0.0135 -0.2059 0.2720 0.1613 0.1631 -0.0926 84 O23 2pz -1.7996 -2.1090 1.0447 -1.9540 -0.4430 1.3077 -1.1449 -1.4255 0.3316 0.1279 85 O23 3d2- 0.0060 -0.0028 -0.0032 -0.0121 0.0100 0.0044 -0.0015 0.0194 0.0050 0.0168 86 O23 3d1- 0.0078 0.0119 -0.0049 0.0044 0.0095 0.0062 -0.0122 0.0033 0.0029 -0.0011 87 O23 3d0 0.0000 0.0022 0.0019 0.0104 -0.0146 0.0123 -0.0140 0.0049 -0.0145 -0.0081 88 O23 3d1+ 0.0075 -0.0010 -0.0016 0.0075 0.0044 0.0100 0.0101 -0.0011 0.0066 0.0016 89 O23 3d2+ 0.0008 0.0096 -0.0061 -0.0066 -0.0090 -0.0014 0.0081 0.0138 -0.0156 -0.0065 90 N12 1s 0.0028 -0.0091 0.0445 -0.0289 -0.0322 -0.0485 -0.0297 -0.0399 0.0010 -0.0019 91 N12 2px 0.1320 -0.2113 -0.1188 0.0500 0.0103 -0.0240 -0.0922 0.0140 0.0121 -0.0495 92 N12 2px 0.5163 -0.9080 -0.5007 0.1181 0.0812 0.0715 -0.4093 0.3928 0.1525 -0.1667 93 N12 2py 0.1044 0.0652 -0.0555 0.0014 0.0469 0.0987 -0.0098 0.0207 0.0946 0.0307 94 N12 2py 0.2467 0.0705 -0.1227 -0.1236 0.3130 1.0149 0.1904 0.5523 0.8819 0.0427 95 N12 2pz -0.1309 0.0486 0.0285 0.0477 0.1111 0.0640 0.0183 -0.1049 -0.1193 0.0848 96 N12 2pz -0.3924 0.1554 -0.0121 0.0999 0.6824 0.8506 0.2457 -0.6257 -1.6870 0.4161 97 N3 1s -0.0018 -0.0190 0.0231 -0.0109 -0.0123 0.0024 0.0561 0.0186 -0.0168 0.0055 98 N3 2px 0.1616 -0.0908 0.0043 -0.0558 -0.0586 -0.0698 -0.0006 -0.0279 -0.0474 -0.0133 99 N3 2px 0.4832 -0.3961 -0.1300 -0.2204 -0.3502 -0.4430 0.4160 -0.0092 -0.7284 -0.1591 100 N3 2pz 0.0689 0.0063 -0.0770 -0.0276 0.0118 0.0209 -0.0401 -0.0546 -0.0830 -0.0621 101 N3 2pz 0.2296 0.0172 -0.2770 -0.0896 0.1585 0.1463 -0.5926 -0.5764 -0.5344 -0.1644 102 N45 1s 0.0139 -0.0012 -0.0211 0.0647 0.0092 -0.0229 0.0363 -0.0074 -0.0066 0.0222 103 N45 2px 0.0932 0.0397 0.1361 0.0082 0.0378 -0.0068 -0.0708 0.0979 -0.0396 -0.0377 104 N45 2px 0.4249 0.3568 0.6216 0.1325 0.2059 -0.2678 -0.7835 1.1519 -0.5066 -0.3046 105 N45 2py -0.0154 -0.0732 -0.0114 -0.1511 -0.0295 0.0475 -0.0109 0.0340 0.0259 0.0227 106 N45 2py -0.2664 -0.2985 -0.1441 -0.9308 -0.3562 0.4599 0.0870 -0.0387 0.6412 -0.0410 107 N45 2pz 0.0430 -0.0224 0.0618 -0.0205 0.0100 0.0622 0.0060 -0.0002 0.0475 -0.0472 108 N45 2pz 0.1725 -0.7798 0.6582 -0.5379 0.5691 0.2997 0.0357 0.0245 0.1660 -0.0805 109 N6 1s -0.0149 0.0371 -0.0262 -0.0191 0.0048 -0.0166 -0.0133 -0.0073 -0.0042 -0.0214 110 N6 2px 0.0274 0.0657 -0.0327 0.0172 -0.0093 -0.0089 0.0305 -0.0386 0.0204 0.0284 111 N6 2px 0.1202 0.4993 -0.1978 -0.1997 -0.0200 0.0304 0.2769 -0.5596 0.0691 -0.0416 112 N6 2pz -0.0841 -0.0393 0.0178 -0.0380 0.0249 -0.0035 -0.0612 0.0436 0.0056 0.0727 113 N6 2pz -0.3469 -0.1318 0.1114 -0.6610 0.3474 -0.1371 -0.5411 0.4995 -0.2410 0.1552 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2651 0.2799 0.2904 0.3559 0.3686 0.3922 0.6518 0.7049 0.7727 0.7977 1 FE1 1s 0.0019 0.0020 0.0167 -0.0089 0.0000 0.1007 0.0374 -0.0036 0.0088 0.0095 2 FE1 1s 0.0028 -0.0025 0.0383 -0.0148 0.0005 0.1776 0.1117 -0.0098 0.0284 0.0139 3 FE1 1s 0.0109 0.0339 0.0370 -0.0453 -0.0006 0.4706 -0.0085 -0.0037 -0.0157 0.0633 4 FE1 1s -0.1499 -0.3692 0.4053 0.3065 0.3159 -3.3417 0.3976 0.0118 0.8444 -0.2082 5 FE1 1s 0.4697 3.6692 0.3436 2.0258 -12.5506 0.3150 2.3645 -0.2945 -4.1570 0.2658 6 FE1 1s -0.0318 0.1812 -0.3538 0.1766 -0.7339 -0.0893 -0.0451 -0.0364 0.0357 0.0652 7 FE1 2px -0.0014 0.0006 0.0002 -0.0175 -0.0049 -0.0007 0.0023 0.0030 0.0053 -0.0125 8 FE1 2px -0.0100 0.0042 0.0017 -0.1279 -0.0360 -0.0049 0.0168 0.0224 0.0395 -0.0933 9 FE1 2px -0.0385 -0.0008 0.0047 -0.1470 -0.0342 -0.0103 -0.0078 -0.0130 -0.0213 0.0626 10 FE1 2px 1.3759 -0.4013 -0.1512 2.2694 0.5304 0.1760 0.0708 0.3733 0.0836 -0.2855 11 FE1 2px -0.3143 0.3080 -0.0386 1.0013 0.6290 -0.0289 -0.1246 -0.3037 -0.1612 0.3996 12 FE1 2pz 0.0006 0.0012 -0.0049 0.0017 -0.0071 -0.0141 0.0117 -0.0010 0.0139 -0.0004 13 FE1 2pz 0.0040 0.0087 -0.0359 0.0123 -0.0520 -0.1032 0.0867 -0.0073 0.1040 -0.0027 14 FE1 2pz 0.0038 0.0075 -0.0457 0.0214 -0.0339 -0.1664 -0.0668 0.0081 -0.0853 -0.0312 15 FE1 2pz 0.0242 0.0055 1.4143 -0.4055 0.4070 3.4142 0.5990 -0.0909 -0.3285 0.3469 16 FE1 2pz -0.0188 -0.7022 0.2820 -0.5300 2.7203 0.0588 -0.5794 0.1131 0.5527 -0.0473 17 FE1 3d0 -0.0055 0.0282 -0.0515 0.0241 -0.0847 -0.0166 -0.1339 0.0144 -0.2531 -0.1132 18 FE1 3d0 -0.0136 0.0227 -0.0958 0.0033 -0.0192 0.0164 0.1827 -0.0185 0.3430 0.1635 19 FE1 3d0 0.1080 -1.0633 -0.3138 -0.3743 2.6044 -1.8221 -1.3477 0.2221 0.6560 -0.6619 20 FE1 3d1+ -0.0827 -0.0310 0.0056 0.0035 -0.0073 -0.0019 -0.0107 -0.0162 -0.0355 0.1682 21 FE1 3d1+ -0.0788 -0.0581 0.0014 0.0421 0.0161 0.0065 0.0539 0.0641 0.1459 -0.4779 22 FE1 3d1+ 0.9283 1.8413 -0.0434 -2.2806 0.1055 -0.1969 -0.1266 -0.4624 -0.2523 0.7176 23 FE1 3d2+ -0.0239 -0.0958 -0.0037 -0.0034 -0.0073 -0.0077 0.0007 0.0463 0.0126 -0.0012 24 FE1 3d2+ -0.0432 -0.1280 0.0035 -0.0032 -0.0420 0.0046 -0.0248 -0.0914 -0.0819 0.1182 25 FE1 3d2+ 1.0757 2.8656 0.0019 0.7942 0.7761 0.0878 0.0385 -0.3033 0.1361 -0.0019 26 FE1 4f0 0.0000 -0.0005 -0.0022 -0.0007 0.0014 0.0027 -0.0034 0.0004 -0.0037 -0.0018 27 FE1 4f1+ -0.0003 0.0009 -0.0002 -0.0032 0.0005 -0.0005 -0.0005 0.0009 -0.0001 0.0023 28 FE1 4f2+ 0.0002 0.0010 0.0001 0.0046 0.0010 0.0006 0.0003 0.0005 0.0004 -0.0001 29 FE1 4f3+ -0.0005 -0.0010 0.0009 -0.0004 0.0010 0.0038 0.0004 -0.0001 0.0010 0.0006 30 FE2 1s -0.0078 -0.0007 -0.0877 -0.0026 0.0260 -0.0107 0.0086 0.0017 0.0001 -0.0045 31 FE2 1s -0.0168 0.0018 -0.1857 -0.0074 0.0652 -0.0233 0.0657 0.0035 -0.0470 -0.0154 32 FE2 1s -0.0244 -0.0172 -0.2987 -0.0011 0.0515 -0.0386 -0.1799 0.0079 0.2071 0.0053 33 FE2 1s 0.0418 0.4543 2.2927 0.2474 -1.4191 0.3248 1.9064 -0.1857 -1.0748 0.3816 34 FE2 1s -0.2923 -3.6277 -0.2212 -2.1529 12.6548 -0.3076 -2.8062 0.3469 4.2400 -0.3632 35 FE2 1s 0.0006 -0.1999 0.0953 -0.1821 0.8444 0.3003 -0.1740 0.0434 -0.0159 -0.0512 36 FE2 2px 0.0139 -0.0058 -0.0012 0.0113 0.0022 0.0014 -0.0004 -0.0182 0.0011 -0.0021 37 FE2 2px 0.1036 -0.0432 -0.0093 0.0846 0.0164 0.0101 -0.0028 -0.1384 0.0087 -0.0157 38 FE2 2px 0.0529 -0.0128 -0.0032 0.0531 0.0093 0.0042 0.0033 0.0951 -0.0041 0.0098 39 FE2 2px -0.7394 0.0491 0.0689 -1.7975 -0.5046 -0.1482 -0.0627 -0.4612 -0.0978 0.2156 40 FE2 2px -1.0966 0.3904 0.0899 -0.6028 -0.0080 -0.0741 0.0451 0.6064 0.0322 -0.2187 41 FE2 2pz -0.0011 0.0035 -0.0118 0.0030 -0.0175 0.0043 -0.0226 0.0007 0.0062 -0.0023 42 FE2 2pz -0.0082 0.0258 -0.0880 0.0227 -0.1308 0.0321 -0.1713 0.0056 0.0473 -0.0179 43 FE2 2pz -0.0121 0.0082 -0.1364 0.0074 -0.0139 -0.0337 0.0912 -0.0040 0.0054 0.0175 44 FE2 2pz 0.1534 -0.0928 2.8936 -0.2906 0.8722 1.3040 0.3930 -0.0602 -0.0600 0.2668 45 FE2 2pz -0.0771 -0.9353 -0.0183 -0.5791 3.3228 0.2311 -0.2338 0.0753 0.2936 -0.1355 46 FE2 3d0 -0.0014 -0.0207 0.0752 -0.0177 0.1113 0.0876 -0.1150 0.0243 -0.3237 -0.1251 47 FE2 3d0 -0.0105 -0.0039 -0.0824 0.0065 -0.0548 -0.0067 0.2330 -0.0502 0.7310 0.2876 48 FE2 3d0 0.2841 0.9440 1.7818 0.2232 -2.8242 0.9195 0.5811 -0.0869 -2.2413 -0.1374 49 FE2 3d1+ 0.0224 -0.0468 0.0013 -0.0140 -0.0385 0.0051 -0.0050 -0.2046 -0.0143 -0.1842 50 FE2 3d1+ 0.0365 -0.0108 -0.0005 0.0413 -0.0111 0.0060 0.0232 0.6710 0.0100 0.4470 51 FE2 3d1+ -0.5863 1.5405 -0.0305 -1.6880 0.6272 -0.2563 -0.1030 -1.0696 -0.0321 -0.3273 52 FE2 3d2+ 0.0406 -0.0046 -0.0118 -0.0175 0.0664 -0.0140 -0.0143 -0.0516 0.0365 0.2570 53 FE2 3d2+ 0.0329 0.0193 0.0020 0.0120 -0.0618 0.0154 0.0330 0.2528 -0.0931 -0.5649 54 FE2 3d2+ -1.4842 -0.4459 0.2313 0.1633 -0.8304 0.1220 0.0265 -0.1146 0.1412 0.4318 55 FE2 4f0 -0.0004 -0.0004 -0.0008 0.0000 0.0016 -0.0051 0.0001 -0.0002 0.0052 0.0006 56 FE2 4f1+ 0.0005 -0.0015 0.0001 0.0023 0.0009 0.0000 0.0000 0.0021 0.0000 0.0009 57 FE2 4f2+ 0.0028 -0.0008 -0.0004 0.0012 -0.0001 0.0001 0.0000 0.0018 0.0001 -0.0009 58 FE2 4f3+ 0.0000 0.0005 -0.0021 0.0001 -0.0006 0.0002 0.0006 -0.0002 -0.0002 0.0000 59 H1 1s -0.0736 -0.0038 -0.0448 -0.0215 0.0321 -0.0085 0.0645 0.0791 0.0755 0.1388 60 H1 1s -1.2693 0.3147 -1.0226 -0.0501 0.3925 0.9768 -0.3269 -0.0659 -0.1032 -0.2565 61 H23 1s 0.0755 -0.0101 -0.0949 0.0013 -0.0172 0.0186 0.1457 -0.1005 0.2264 -0.0708 62 H23 1s 1.0595 -0.4102 -2.2713 -0.3040 0.1605 2.0787 -0.6760 0.1471 -0.2325 0.1058 63 O1 1s -0.0596 0.0265 0.0018 0.0453 0.0241 -0.0372 -0.0210 0.0133 -0.0136 0.0068 64 O1 1s 0.7651 -0.5322 0.1353 -0.6272 -0.2389 0.0304 -0.0144 0.1790 0.0181 0.1836 65 O1 2px 0.0940 -0.0428 0.1423 0.0098 -0.0073 -0.1964 0.0672 0.0532 0.0177 0.0736 66 O1 2px 0.2563 -0.0917 0.4372 0.1806 -0.0614 -0.5336 -0.0051 0.0542 -0.1034 0.0411 67 O1 2px 2.0474 -1.1885 1.0272 -0.5615 -0.8248 -0.9392 0.2805 0.0742 -0.1504 -0.0381 68 O1 2pz -0.0939 -0.0091 0.1133 -0.1489 -0.0086 0.0780 0.0378 0.0472 0.0084 -0.0441 69 O1 2pz -0.2703 -0.0168 0.2597 -0.4946 0.0198 0.1627 0.0514 0.0247 -0.0450 0.0238 70 O1 2pz -1.3187 -2.2087 -0.6551 -0.7398 2.2547 -0.7501 -0.9210 0.5539 1.7047 -0.3082 71 O1 3d0 0.0017 0.0098 0.0048 0.0038 -0.0018 0.0096 -0.0198 0.0003 -0.0364 -0.0273 72 O1 3d1+ -0.0009 0.0030 0.0100 -0.0071 0.0054 0.0114 0.0121 0.0246 0.0002 -0.0018 73 O1 3d2+ 0.0010 -0.0030 0.0024 -0.0094 0.0012 -0.0104 0.0193 0.0201 0.0255 0.0382 74 O23 1s 0.0614 -0.0292 -0.0148 -0.0361 0.0092 -0.0800 -0.0420 -0.0046 -0.0147 -0.0236 75 O23 1s -0.7592 0.5114 0.4508 0.5954 0.2737 0.1381 0.0073 -0.1785 0.2361 -0.0825 76 O23 2px 0.1178 0.0614 -0.1559 -0.0491 -0.0270 0.2041 -0.0525 -0.0676 0.0094 -0.2437 77 O23 2px 0.2312 0.2575 -0.4585 -0.0709 0.0141 0.5702 -0.0119 0.1309 -0.0023 0.3640 78 O23 2px 1.5893 0.0854 -1.1140 -0.3725 -0.6375 1.1638 -0.2127 -0.2443 0.3266 0.1497 79 O23 2py -0.0056 -0.0731 -0.2640 -0.0102 0.0081 0.3316 -0.1449 0.1164 -0.0797 0.1957 80 O23 2py 0.0004 -0.2326 -0.8060 0.0738 0.0766 0.9678 -0.0041 -0.0244 0.1115 -0.0330 81 O23 2py 1.1819 -1.5111 -2.2274 -0.7712 0.2909 1.6175 -0.4799 0.2605 0.1006 0.0462 82 O23 2pz 0.1182 -0.0206 0.2113 0.1192 0.0564 0.1962 0.0696 -0.0515 -0.0119 0.0524 83 O23 2pz 0.3419 -0.0630 0.4779 0.3828 0.2392 0.4490 0.0993 -0.0233 -0.1106 0.0496 84 O23 2pz 0.8922 -0.8978 -1.8470 -0.5811 7.5568 -1.6588 -2.0334 -0.2411 3.2196 -0.1749 85 O23 3d2- -0.0084 0.0000 0.0047 0.0149 0.0100 -0.0151 0.0336 -0.0132 0.0596 0.0241 86 O23 3d1- -0.0005 0.0166 -0.0155 -0.0073 -0.0137 -0.0211 -0.0141 0.0379 0.0124 -0.0148 87 O23 3d0 -0.0036 -0.0101 0.0065 -0.0039 0.0083 0.0133 -0.0422 0.0073 -0.0641 -0.0074 88 O23 3d1+ -0.0045 -0.0130 -0.0074 0.0131 -0.0212 -0.0087 -0.0110 -0.0112 -0.0100 -0.0121 89 O23 3d2+ -0.0164 0.0023 -0.0035 0.0111 0.0136 0.0060 -0.0229 0.0299 -0.0332 0.0611 90 N12 1s -0.0183 0.0108 -0.0046 0.0491 0.0115 -0.0152 0.0567 0.0128 0.0615 -0.0660 91 N12 2px -0.0462 -0.0955 -0.0115 0.0435 0.0479 -0.0739 -0.2277 0.0117 -0.1566 0.0334 92 N12 2px -0.5015 -1.6334 0.1495 -0.2266 0.1887 0.0958 0.1842 0.2544 0.4126 -0.5624 93 N12 2py 0.0244 0.0637 -0.0184 0.0359 0.0982 -0.1455 -0.4580 -0.0643 -0.3864 0.3532 94 N12 2py 0.8538 0.8268 0.2468 -0.1839 1.0376 0.1597 0.2069 0.0580 0.5834 -0.4543 95 N12 2pz -0.0632 -0.0145 -0.0269 0.0863 0.0014 -0.0761 -0.2402 -0.0760 -0.2144 0.2550 96 N12 2pz -0.2114 -0.3927 -0.1362 0.4958 -0.6630 0.4849 0.8108 0.1019 0.4928 -0.3165 97 N3 1s 0.0175 -0.0149 -0.0046 -0.0463 -0.0116 -0.0162 0.0089 -0.0199 -0.0133 0.0620 98 N3 2px 0.0047 0.0426 0.0104 0.0229 -0.0439 0.0684 0.1403 -0.0674 0.0111 0.1921 99 N3 2px 0.4400 0.5152 -0.1979 0.0799 -0.3369 -0.0184 0.1101 0.1134 -0.0088 -0.3490 100 N3 2pz 0.0442 0.0254 -0.0346 -0.0832 0.0548 -0.0724 -0.1157 0.1425 0.0541 -0.3518 101 N3 2pz -0.0280 0.7166 -0.0434 -0.2448 -0.1598 0.2298 0.3504 -0.3294 -0.0447 0.7137 102 N45 1s -0.0356 0.0292 0.0256 -0.0239 0.0158 -0.0075 0.0760 -0.0892 -0.0532 -0.0030 103 N45 2px 0.0089 0.0434 0.0793 -0.0380 -0.1324 0.0466 -0.3102 0.0108 0.1714 -0.0547 104 N45 2px 0.5783 0.3705 -0.2212 -0.2434 -0.2502 -0.1192 0.3846 -0.7261 -0.5817 -0.1779 105 N45 2py -0.0349 0.0356 0.1513 0.0432 -0.2611 0.1032 -0.5234 0.4898 0.3197 0.0633 106 N45 2py -0.2401 -0.2642 -0.1503 0.3060 -1.4310 0.0067 0.7381 -0.5517 -0.9600 0.0980 107 N45 2pz 0.0425 -0.0646 -0.0988 -0.0069 0.0243 -0.0359 0.2846 -0.3168 -0.2599 0.0086 108 N45 2pz -0.0234 0.0019 0.5751 0.3607 -0.9667 0.2523 -0.6242 0.6698 0.1031 -0.0197 109 N6 1s 0.0382 -0.0248 0.0092 0.0221 -0.0034 0.0013 0.0437 0.0835 -0.0332 0.0067 110 N6 2px -0.0499 -0.0092 -0.0785 -0.0250 0.0821 -0.0485 0.3406 0.4037 -0.2226 0.0535 111 N6 2px 0.0271 -0.5472 0.1278 -0.0742 0.3790 0.0508 -0.4624 -0.7511 0.5893 0.0583 112 N6 2pz -0.0419 0.0718 -0.0421 -0.0223 0.0377 -0.0214 0.1566 0.2971 -0.1308 -0.0341 113 N6 2pz 0.1774 0.3915 0.2465 -0.3091 -0.2292 0.0405 -0.3873 -0.6625 0.0631 -0.0632 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8352 0.8862 0.9953 1.0732 1.1577 1.1832 1.2050 1.2120 1.2490 1.2668 1 FE1 1s -0.0068 -0.0012 0.0017 -0.0018 0.0151 -0.0046 0.0006 -0.0370 -0.0012 0.0129 2 FE1 1s 0.0393 0.0364 0.0098 -0.0063 0.0427 -0.0080 0.0038 -0.0904 -0.0044 0.0289 3 FE1 1s -0.2655 -0.1808 -0.0208 0.0039 0.0266 -0.0208 -0.0094 -0.1019 0.0018 0.0483 4 FE1 1s 1.2615 1.1207 0.1143 -0.0017 -0.9287 -0.0351 0.0456 0.9874 0.1122 -0.1948 5 FE1 1s -2.1177 -3.2809 -0.2741 -0.0191 -2.2909 -0.5058 -0.3539 1.3235 0.3058 -0.8130 6 FE1 1s 0.1015 0.1041 -0.0050 -0.0010 0.1437 -0.1371 0.0351 -0.1944 -0.0083 -0.0507 7 FE1 2px 0.0061 -0.0136 -0.0003 0.0023 0.0003 0.0002 0.0052 -0.0011 0.0005 -0.0048 8 FE1 2px 0.0459 -0.1018 -0.0022 0.0174 0.0022 0.0019 0.0396 -0.0087 0.0036 -0.0364 9 FE1 2px -0.0133 0.0508 -0.0008 -0.0075 0.0044 -0.0150 -0.0234 0.0099 0.0099 0.0329 10 FE1 2px -0.1269 0.0898 0.2307 0.1190 -0.1484 0.4419 -0.2182 -0.1831 -0.0659 0.0425 11 FE1 2px -0.2189 0.4663 -0.1324 0.0873 0.0630 -0.2491 0.2404 0.1803 -0.1329 -0.1612 12 FE1 2pz 0.0138 0.0130 0.0018 -0.0004 0.0008 0.0043 0.0009 0.0032 -0.0028 -0.0025 13 FE1 2pz 0.1031 0.0974 0.0136 -0.0032 0.0062 0.0328 0.0070 0.0242 -0.0217 -0.0190 14 FE1 2pz 0.0303 -0.0114 -0.0045 0.0023 -0.0154 -0.0070 -0.0038 0.0446 0.0148 -0.0111 15 FE1 2pz -1.0183 -0.7006 -0.0776 -0.0092 0.7107 -0.1898 -0.0022 -1.2855 -0.0369 0.4168 16 FE1 2pz -0.3532 -0.0641 0.0073 0.0143 0.2183 0.2387 -0.0220 -0.1434 -0.1236 0.1048 17 FE1 3d0 0.2596 0.0817 0.0039 -0.0050 0.0500 -0.0760 0.0026 -0.3398 -0.0163 0.1027 18 FE1 3d0 -0.4038 -0.1380 -0.0063 0.0111 -0.2136 0.1516 -0.0079 0.8210 0.0439 -0.2517 19 FE1 3d0 1.5188 1.0361 0.1214 -0.0032 0.6119 0.4615 0.0233 -0.3687 -0.2989 0.0636 20 FE1 3d1+ 0.0170 -0.0026 0.2877 -0.1527 -0.0848 0.2314 -0.0448 -0.0592 -0.1544 -0.0305 21 FE1 3d1+ 0.0307 -0.1232 -0.5926 0.2840 0.2089 -0.5569 0.0683 0.1412 0.3676 0.1261 22 FE1 3d1+ -0.1131 0.5508 0.7152 -0.4501 0.0611 -0.0743 0.3312 0.1041 0.0763 0.4080 23 FE1 3d2+ 0.0399 -0.0930 0.3683 -0.2875 0.0881 -0.2068 0.0525 0.0633 0.1332 0.1362 24 FE1 3d2+ -0.1236 0.2687 -0.7666 0.6469 -0.2068 0.4769 -0.1009 -0.1381 -0.3325 -0.3914 25 FE1 3d2+ 0.2238 -0.1945 1.0551 -0.8539 0.1237 -0.1646 0.1925 0.0552 0.3418 0.9132 26 FE1 4f0 0.0039 0.0021 0.0002 0.0001 -0.0027 0.0009 0.0001 0.0061 0.0000 -0.0018 27 FE1 4f1+ 0.0007 -0.0006 0.0014 0.0016 0.0006 -0.0014 0.0004 0.0002 0.0006 0.0007 28 FE1 4f2+ 0.0006 -0.0014 0.0020 0.0005 -0.0012 0.0031 0.0012 -0.0009 -0.0027 -0.0025 29 FE1 4f3+ -0.0010 -0.0001 -0.0002 0.0001 0.0002 -0.0012 0.0002 -0.0028 0.0003 0.0017 30 FE2 1s 0.0153 0.0157 0.0030 0.0004 -0.0045 0.0148 0.0018 0.0516 0.0001 -0.0142 31 FE2 1s 0.0376 0.0316 0.0078 0.0011 -0.0130 0.0435 0.0046 0.1538 0.0052 -0.0332 32 FE2 1s 0.0489 0.0781 0.0075 0.0005 0.0020 0.0162 0.0049 0.0365 -0.0242 -0.0542 33 FE2 1s -1.0832 -0.8767 -0.1121 -0.0049 -0.7366 -0.6596 -0.0368 -0.5758 0.2866 0.3922 34 FE2 1s 2.0660 3.1312 0.2932 0.0137 1.8687 0.3714 0.3326 -1.6510 -0.4524 0.7357 35 FE2 1s -0.0981 -0.0681 -0.0002 0.0040 0.0844 0.2080 -0.0284 0.2664 0.0421 0.0859 36 FE2 2px 0.0025 -0.0062 0.0072 0.0034 -0.0013 0.0032 0.0058 -0.0006 -0.0029 -0.0066 37 FE2 2px 0.0189 -0.0473 0.0548 0.0260 -0.0098 0.0248 0.0449 -0.0047 -0.0224 -0.0512 38 FE2 2px -0.0151 0.0359 -0.0326 -0.0402 0.0064 -0.0145 -0.0364 0.0009 0.0240 0.0383 39 FE2 2px 0.0700 -0.0326 -0.0743 0.3472 -0.0455 0.1264 -0.0879 -0.0784 0.1526 0.1071 40 FE2 2px -0.1479 0.1673 -0.2476 -0.2421 0.0503 -0.1953 -0.1740 0.1291 -0.4444 -0.0541 41 FE2 2pz 0.0083 0.0044 0.0003 0.0000 -0.0036 -0.0004 -0.0003 0.0020 0.0003 -0.0006 42 FE2 2pz 0.0633 0.0338 0.0022 -0.0003 -0.0282 -0.0029 -0.0025 0.0157 0.0026 -0.0045 43 FE2 2pz -0.0444 -0.0135 -0.0001 0.0011 -0.0030 0.0170 0.0033 0.0653 -0.0040 -0.0304 44 FE2 2pz -0.6782 -0.3811 -0.0463 -0.0078 0.0779 -0.5224 0.0123 -1.3884 0.0622 0.5677 45 FE2 2pz 0.3659 0.5145 0.0409 0.0028 0.3989 0.2442 0.0328 0.0741 0.1082 0.3890 46 FE2 3d0 0.2150 0.0586 0.0089 0.0006 -0.1516 0.0141 -0.0001 0.1889 -0.0026 -0.0776 47 FE2 3d0 -0.4962 -0.1255 -0.0211 -0.0023 0.3759 -0.0841 0.0036 -0.6150 0.0046 0.2483 48 FE2 3d0 -0.4199 -1.0804 -0.1018 -0.0111 -0.3682 -0.2718 -0.0764 -0.2656 -0.0567 -0.3163 49 FE2 3d1+ -0.1417 0.1575 -0.1459 -0.3769 -0.0321 0.0921 0.0032 -0.0377 0.0273 0.0585 50 FE2 3d1+ 0.2925 -0.3238 0.3026 0.8986 0.0703 -0.2154 -0.0337 0.0954 -0.1040 -0.1622 51 FE2 3d1+ -0.3683 0.6447 0.1520 -0.3551 -0.0121 0.1323 0.5946 -0.0281 0.2455 0.4497 52 FE2 3d2+ 0.2441 -0.2440 -0.2482 -0.1961 -0.0071 0.0058 -0.0906 -0.0136 0.0199 0.0068 53 FE2 3d2+ -0.5983 0.6466 0.5711 0.4604 0.0193 -0.0214 0.2282 0.0465 -0.0891 -0.0308 54 FE2 3d2+ 0.8208 -1.2891 -0.4798 -0.1274 -0.0223 -0.0474 -0.8628 -0.0729 -0.0971 -0.1192 55 FE2 4f0 -0.0005 0.0013 0.0004 0.0005 -0.0024 0.0017 0.0005 0.0080 0.0002 -0.0028 56 FE2 4f1+ -0.0003 0.0008 0.0014 -0.0032 -0.0002 0.0006 0.0014 0.0001 -0.0026 0.0019 57 FE2 4f2+ -0.0007 0.0014 -0.0012 -0.0017 0.0009 -0.0025 -0.0026 0.0008 -0.0008 0.0011 58 FE2 4f3+ -0.0003 0.0000 0.0001 -0.0001 -0.0014 0.0009 0.0004 0.0040 0.0009 -0.0010 59 H1 1s -0.0394 0.1574 0.1172 0.1650 -0.7889 0.2271 -0.3496 -0.3426 0.4570 0.5168 60 H1 1s -0.0730 0.0159 -0.4415 -0.4548 1.5918 -0.7358 0.7671 0.7286 -0.9224 -1.1340 61 H23 1s 0.0144 -0.0758 -0.0743 -0.1729 -1.1382 -1.0040 0.3558 0.1658 -0.3189 -0.3455 62 H23 1s 0.1171 -0.1395 0.3917 0.4659 2.0148 2.2645 -0.7608 -0.6181 0.4688 0.7026 63 O1 1s -0.0002 0.0136 0.0518 0.1123 -0.0259 0.0695 -0.0216 -0.0362 -0.0001 0.0211 64 O1 1s -0.1660 0.0816 0.0134 0.0622 -0.1915 -0.0189 -0.0612 -0.1085 0.2153 0.1198 65 O1 2px 0.0113 -0.0052 0.0782 0.0474 0.2628 -0.0382 0.0530 0.1277 -0.2042 -0.1382 66 O1 2px 0.0606 0.0513 0.1118 0.2481 -0.3222 0.2939 -0.0555 -0.1690 0.0238 0.0064 67 O1 2px 0.1238 -0.0695 0.3647 0.5556 -0.9832 0.6686 -0.4566 -0.6129 0.6471 0.6256 68 O1 2pz 0.0053 -0.0053 0.1224 0.0876 -0.0042 -0.0424 0.0591 0.1113 0.0384 -0.1115 69 O1 2pz -0.1316 -0.1569 -0.0122 0.1086 0.1446 -0.2249 -0.0183 -0.1368 0.0487 0.2894 70 O1 2pz 1.3637 0.6916 -0.4985 0.2079 0.5169 0.2971 -0.3181 -0.4541 -0.1531 -0.4599 71 O1 3d0 0.0026 0.0146 -0.0211 0.0265 0.0472 -0.0255 0.0248 0.0063 -0.0489 -0.0510 72 O1 3d1+ -0.0157 -0.0211 0.0296 0.0509 0.0290 -0.0573 0.0156 -0.0126 0.0284 0.0239 73 O1 3d2+ -0.0143 0.0200 0.0319 0.0378 -0.1092 0.0357 -0.0595 -0.0434 0.0556 0.0706 74 O23 1s 0.0150 -0.0068 -0.0538 -0.1094 0.0248 -0.0870 0.0195 0.0228 0.0200 0.0150 75 O23 1s -0.1931 -0.2510 -0.0192 -0.0572 -0.3598 -0.2177 0.0525 -0.0363 -0.1990 -0.0543 76 O23 2px -0.0503 0.0059 -0.1095 0.1237 -0.1812 -0.2197 -0.0378 0.0126 0.0329 0.0576 77 O23 2px -0.0522 0.0296 0.1556 -0.0085 0.1147 0.2768 -0.0086 -0.0392 -0.1631 -0.1557 78 O23 2px 0.6878 -1.3235 0.7496 -0.1020 0.4994 0.9641 -0.5170 -0.3978 0.5842 0.9526 79 O23 2py 0.0697 -0.0369 0.1611 -0.0175 -0.3430 -0.2846 0.0690 0.0154 -0.1357 -0.0517 80 O23 2py -0.2178 -0.0571 0.0346 0.2922 0.1701 0.5252 -0.0327 -0.1300 -0.0788 -0.0924 81 O23 2py -0.5496 0.6883 -0.0372 0.7113 0.9835 1.1717 -0.2026 -0.1973 0.2871 0.0849 82 O23 2pz 0.0309 0.0358 -0.1107 -0.0913 -0.0825 0.0843 -0.0593 0.1824 -0.0517 -0.1132 83 O23 2pz -0.3477 -0.2293 -0.0341 -0.1041 0.0616 0.1661 -0.0148 -0.5072 -0.0014 0.2067 84 O23 2pz 1.9562 3.4191 0.8760 -0.2006 1.3116 0.1485 0.7297 -0.4646 -0.3358 0.7125 85 O23 3d2- -0.0011 -0.0325 0.0169 -0.0504 -0.1334 -0.1238 0.0478 0.0299 -0.0398 -0.0406 86 O23 3d1- 0.0488 -0.0082 -0.0062 0.0665 -0.0049 -0.0224 0.0087 0.0588 0.0167 -0.0233 87 O23 3d0 0.0462 -0.0137 0.0179 -0.0257 0.0658 0.0554 -0.0255 -0.0594 0.0346 0.0559 88 O23 3d1+ -0.0071 0.0332 0.0788 -0.0150 0.0015 -0.0238 0.0116 0.0428 0.0153 0.0005 89 O23 3d2+ 0.0464 -0.0286 0.0825 -0.0109 0.0799 0.0641 -0.0400 -0.0102 0.0073 0.0327 90 N12 1s 0.0853 0.0065 0.0092 -0.0061 0.0040 0.0134 -0.0028 0.0008 0.0009 0.0065 91 N12 2px -0.2613 -0.1206 -0.1425 0.1234 0.0808 -0.2557 -0.2091 -0.0165 0.1469 0.2613 92 N12 2px 0.4586 0.0671 -0.1981 0.1443 0.1759 0.0803 0.0922 -0.0931 -0.1569 -0.3261 93 N12 2py -0.5244 -0.0901 0.0507 -0.0812 0.0029 -0.0977 0.2317 -0.1454 -0.0644 -0.2032 94 N12 2py 0.7832 0.3475 0.3586 -0.2174 0.3465 0.1348 -0.0594 -0.1501 0.1605 0.5199 95 N12 2pz -0.3166 -0.0445 -0.1024 0.0475 -0.1023 -0.0629 -0.0841 0.2737 0.0970 0.0587 96 N12 2pz 0.5020 0.0773 -0.0340 0.0248 -0.0353 -0.0858 -0.0149 -0.1284 0.0758 -0.0710 97 N3 1s 0.0102 0.0779 -0.0032 0.0056 0.0089 -0.0155 0.0082 0.0116 0.0040 -0.0049 98 N3 2px 0.0709 0.2920 0.0805 -0.0388 -0.1059 0.1938 0.0650 0.0525 -0.2463 -0.2651 99 N3 2px -0.1701 -0.4409 0.0951 -0.0956 -0.0574 -0.2544 -0.0186 0.1100 0.3444 0.3103 100 N3 2pz -0.1053 -0.4736 0.0681 -0.0315 -0.1931 0.3400 -0.0507 -0.0858 -0.2382 -0.1570 101 N3 2pz 0.1093 0.8601 0.0728 -0.0410 0.1320 -0.4074 0.1988 0.1861 0.2035 0.1452 102 N45 1s -0.0081 -0.0495 0.0131 0.0161 -0.0029 0.0021 0.0024 -0.0061 0.0182 0.0072 103 N45 2px 0.0006 0.1673 -0.0066 -0.0592 0.0631 -0.1826 -0.7573 0.3842 -0.7389 0.4913 104 N45 2px -0.2621 -0.0325 0.0765 -0.0256 -0.1137 0.2145 0.8623 -0.1890 0.7961 -0.4545 105 N45 2py 0.1014 0.1526 -0.2352 -0.1997 -0.0796 0.3413 0.6380 0.2908 0.2417 0.2389 106 N45 2py 0.0698 -0.9167 -0.0842 0.1029 -0.0936 -0.1421 -0.7616 -0.0742 -0.0959 -0.3436 107 N45 2pz 0.0139 -0.2343 0.0508 0.2180 -0.0399 0.3049 0.3447 0.6242 -0.0171 0.6766 108 N45 2pz 0.1461 0.0619 -0.0849 -0.0717 0.0805 -0.3485 -0.3610 -0.6319 -0.2444 -0.8695 109 N6 1s -0.0245 0.0093 -0.0168 -0.0162 -0.0001 -0.0048 -0.0076 0.0032 -0.0102 0.0023 110 N6 2px -0.1213 0.0239 -0.2306 -0.1992 -0.0229 -0.0436 0.2068 -0.1549 -0.3432 0.2612 111 N6 2px 0.3175 -0.0383 0.0462 0.0776 0.0449 0.1065 -0.1801 -0.0761 0.3982 -0.1795 112 N6 2pz -0.0894 0.0537 -0.0621 -0.2269 0.0286 0.0603 -0.4228 0.2533 0.3819 -0.2783 113 N6 2pz 0.1090 0.0233 0.0986 0.0719 -0.0117 -0.0068 0.4362 -0.3280 -0.2235 0.2637 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.3048 1.3200 1.3304 1.3981 1.4164 1.4381 1.4670 1.6466 2.1495 1 FE1 1s -0.0411 -0.0048 0.0003 -0.0009 -0.0067 0.0021 -0.0074 0.0015 0.0201 -0.0336 2 FE1 1s -0.1052 -0.0080 -0.0102 0.0212 -0.0253 0.0062 -0.0464 0.0074 -0.0033 -0.1389 3 FE1 1s -0.0949 -0.0316 0.0533 -0.1172 0.0232 0.0019 0.1349 -0.0160 0.3429 0.1389 4 FE1 1s 0.3793 0.1679 -0.2972 0.6381 -0.0229 -0.0090 -0.6600 0.0745 -2.3801 -0.4998 5 FE1 1s 2.6597 0.3894 0.0881 0.0414 0.6442 -0.2488 4.0746 -0.6226 1.3803 -4.4057 6 FE1 1s 0.2391 0.0650 -0.1238 0.2368 0.0625 -0.0290 0.1500 -0.0165 0.1073 -0.4288 7 FE1 2px 0.0008 -0.0024 -0.0105 -0.0019 0.0204 0.0324 -0.0011 0.0153 0.0004 -0.0011 8 FE1 2px 0.0064 -0.0183 -0.0806 -0.0150 0.1567 0.2490 -0.0083 0.1170 0.0033 -0.0088 9 FE1 2px -0.0037 0.0413 0.0931 0.0142 -0.1260 -0.2121 0.0101 -0.0645 -0.0030 0.0109 10 FE1 2px 0.0761 -0.2816 -0.5186 -0.0433 0.3440 0.7891 -0.1437 -0.9153 0.0177 -0.0272 11 FE1 2px -0.1327 -0.4145 0.2221 0.0909 -0.1689 0.1317 0.0267 0.2386 -0.0227 0.0031 12 FE1 2pz -0.0008 -0.0008 0.0019 -0.0039 -0.0033 0.0016 0.0133 -0.0006 0.0192 -0.0126 13 FE1 2pz -0.0065 -0.0065 0.0147 -0.0302 -0.0256 0.0123 0.1022 -0.0050 0.1492 -0.0996 14 FE1 2pz 0.0699 0.0156 -0.0189 0.0402 0.0267 -0.0119 -0.0479 -0.0002 -0.2133 0.0859 15 FE1 2pz -0.9895 -0.1864 0.1563 -0.3830 0.0047 0.0256 0.3554 -0.0307 1.5648 0.8691 16 FE1 2pz -0.4879 -0.1735 0.2932 -0.5808 -0.1846 0.0718 -0.7728 0.0974 -0.2838 1.3080 17 FE1 3d0 -0.2960 -0.0490 0.0341 -0.0734 -0.0402 0.0113 -0.1934 0.0242 0.0830 0.0398 18 FE1 3d0 0.7239 0.1213 -0.0766 0.1703 0.0984 -0.0276 0.5198 -0.0660 -0.1676 -0.2155 19 FE1 3d0 -0.6870 -0.2423 0.3744 -0.7407 -0.2656 0.1242 -0.7141 0.1136 -1.4622 0.0925 20 FE1 3d1+ 0.0055 -0.2300 -0.1413 -0.0014 0.2510 -0.1004 -0.0273 0.0608 0.0041 -0.0007 21 FE1 3d1+ -0.0029 0.6218 0.4856 0.0586 -0.6548 -0.1225 0.0804 -0.1294 -0.0088 0.0037 22 FE1 3d1+ 0.2187 -0.5604 0.2966 -0.0720 0.2785 -0.3068 -0.0321 0.6416 -0.0145 0.0207 23 FE1 3d2+ 0.0619 0.0612 0.0124 -0.0642 -0.1597 0.0659 0.0174 0.0293 -0.0038 0.0004 24 FE1 3d2+ -0.1669 -0.2259 -0.0859 0.1443 0.4459 0.1007 -0.0562 -0.1115 0.0091 -0.0020 25 FE1 3d2+ 0.4639 -0.5207 0.5409 0.1270 -0.1988 -0.1250 -0.0679 -0.4866 -0.0002 -0.0004 26 FE1 4f0 0.0049 0.0002 0.0000 -0.0004 0.0008 0.0003 0.0119 -0.0010 0.0089 -0.0095 27 FE1 4f1+ -0.0003 0.0004 0.0040 0.0028 -0.0070 -0.0084 0.0001 -0.0087 0.0001 0.0003 28 FE1 4f2+ -0.0009 -0.0010 0.0021 0.0023 0.0080 0.0116 -0.0015 -0.0039 0.0004 -0.0002 29 FE1 4f3+ -0.0041 -0.0001 0.0001 -0.0013 0.0016 0.0000 0.0088 -0.0009 0.0073 -0.0053 30 FE2 1s 0.0361 0.0072 -0.0078 0.0164 -0.0046 0.0001 -0.0171 0.0036 0.0318 -0.1969 31 FE2 1s 0.0901 0.0203 -0.0248 0.0503 -0.0084 0.0004 -0.0336 0.0092 0.0716 -0.7860 32 FE2 1s 0.1101 0.0109 0.0008 0.0074 -0.0312 0.0005 -0.1089 0.0127 0.1534 0.6497 33 FE2 1s -0.6443 -0.0038 -0.1464 0.2474 0.3120 -0.0629 0.7371 -0.1200 -0.7947 -0.2393 34 FE2 1s -2.5364 -0.4674 0.1414 -0.4749 -0.7194 0.2684 -4.0211 0.6156 -1.1828 4.9880 35 FE2 1s -0.2897 -0.0511 0.0697 -0.1425 -0.0455 0.0244 -0.1831 0.0226 0.0368 0.3254 36 FE2 2px -0.0024 0.0022 -0.0085 -0.0033 0.0188 0.0353 -0.0008 0.0173 0.0008 0.0040 37 FE2 2px -0.0186 0.0172 -0.0659 -0.0260 0.1464 0.2758 -0.0059 0.1359 0.0060 0.0323 38 FE2 2px 0.0151 -0.0311 0.0741 0.0359 -0.1365 -0.2587 -0.0011 -0.1990 -0.0056 -0.0401 39 FE2 2px 0.0986 0.1815 -0.0588 -0.0963 0.0424 0.0045 0.1236 1.2308 -0.0102 0.0354 40 FE2 2px -0.1338 0.0551 0.0683 0.0818 0.1953 0.1113 -0.0311 -0.0648 0.0060 0.0175 41 FE2 2pz 0.0021 0.0002 0.0007 -0.0015 0.0033 -0.0003 0.0221 -0.0030 -0.0192 0.1262 42 FE2 2pz 0.0160 0.0012 0.0054 -0.0113 0.0261 -0.0023 0.1732 -0.0234 -0.1513 1.0155 43 FE2 2pz 0.0699 0.0117 -0.0125 0.0290 -0.0275 0.0007 -0.1590 0.0227 0.2382 -1.2921 44 FE2 2pz -1.2137 -0.1741 0.0513 -0.1968 0.1459 0.0014 0.2773 -0.0393 -0.6682 1.7094 45 FE2 2pz -1.0974 -0.1224 -0.0307 -0.0076 -0.1036 0.0612 -0.8396 0.1264 -0.1377 1.2701 46 FE2 3d0 0.2005 0.0259 -0.0065 0.0175 0.0148 -0.0043 0.1493 -0.0165 0.0583 -0.0314 47 FE2 3d0 -0.6438 -0.0878 0.0266 -0.0712 -0.0404 0.0156 -0.4258 0.0483 -0.1183 0.1354 48 FE2 3d0 1.0468 0.1139 0.0615 -0.0474 0.1087 -0.0874 0.6935 -0.1252 -0.4661 -0.0304 49 FE2 3d1+ 0.0332 -0.0225 0.0608 0.0357 -0.0001 -0.0435 -0.0054 -0.0458 -0.0002 -0.0005 50 FE2 3d1+ -0.0917 0.1020 -0.2324 -0.1348 0.0823 0.2683 0.0292 0.3673 0.0003 0.0021 51 FE2 3d1+ 0.2047 -0.2321 0.0799 -0.1483 0.0581 -0.2960 -0.0080 0.6552 -0.0267 0.0304 52 FE2 3d2+ 0.0170 0.0199 -0.0421 -0.0037 -0.0583 0.0103 0.0080 -0.0553 0.0008 -0.0037 53 FE2 3d2+ -0.0565 -0.0416 0.0841 -0.0151 0.2337 0.0664 -0.0205 0.3027 -0.0037 0.0120 54 FE2 3d2+ -0.0500 0.5503 0.2632 0.3184 -0.4577 -0.2391 0.1608 -0.0342 0.0274 -0.0131 55 FE2 4f0 0.0077 0.0008 0.0002 -0.0002 0.0024 -0.0003 0.0158 -0.0018 -0.0093 -0.0024 56 FE2 4f1+ 0.0000 -0.0022 0.0040 0.0024 -0.0023 -0.0120 -0.0008 -0.0089 0.0000 0.0001 57 FE2 4f2+ 0.0007 -0.0024 -0.0049 -0.0021 -0.0054 -0.0054 -0.0012 -0.0172 0.0000 -0.0008 58 FE2 4f3+ 0.0018 0.0005 -0.0012 0.0026 -0.0016 -0.0002 -0.0106 0.0012 0.0072 -0.0074 59 H1 1s 0.1431 0.2599 0.0906 0.0651 -0.2517 -0.1269 0.0076 -0.1455 0.3076 0.0224 60 H1 1s -0.4006 -0.4802 0.3525 -0.1926 0.0547 -0.7637 -0.0514 -0.1004 1.0119 0.1330 61 H23 1s -0.4745 -0.2827 -0.1267 -0.0105 0.2794 0.1222 -0.0620 0.1561 0.6093 0.0441 62 H23 1s 1.0537 0.4210 -0.0487 -0.3920 -0.3964 0.8394 0.0556 0.1397 2.0408 0.2242 63 O1 1s -0.0100 -0.0106 -0.1247 -0.0352 0.0636 0.0373 -0.0504 0.0083 -0.3000 -0.2278 64 O1 1s 0.0217 0.1758 0.0047 -0.1053 -0.0184 0.1950 -0.0537 0.0901 -0.2111 -0.4240 65 O1 2px -0.0287 -0.1451 0.1525 0.0181 -0.1435 -0.6812 0.0042 -0.2435 0.5264 0.0573 66 O1 2px -0.0030 -0.0348 -0.5968 -0.0387 0.6346 1.3141 -0.0308 0.5688 -1.6304 -0.0759 67 O1 2px 0.3942 0.3787 -0.2886 -0.0563 -0.0653 0.1630 0.0337 -0.0350 -0.7579 -0.0668 68 O1 2pz 0.1651 -0.1170 -0.1361 0.1432 -0.1251 0.3136 -0.5921 -0.6753 0.0015 0.0610 69 O1 2pz -0.3881 0.3902 0.3402 -0.3481 0.0264 -0.5187 1.0481 1.3227 0.0098 -0.0466 70 O1 2pz -0.6162 -0.0101 -0.2547 0.3265 -0.4237 0.3207 -1.2934 -0.2667 -0.4311 0.6920 71 O1 3d0 -0.0381 -0.0295 0.0109 -0.0063 0.0456 0.0345 -0.0246 0.0333 -0.0115 -0.2417 72 O1 3d1+ -0.0258 0.0358 0.0208 -0.0211 -0.0336 -0.0050 0.0633 0.1143 -0.0031 -0.1199 73 O1 3d2+ 0.0220 0.0248 0.0280 0.0173 -0.0310 -0.0617 0.0034 -0.0314 0.0594 -0.1126 74 O23 1s -0.0556 0.0087 0.1115 0.0692 -0.0316 -0.0416 -0.0735 0.0007 -0.5912 -0.4374 75 O23 1s -0.1686 -0.2143 0.0513 0.0078 0.0378 -0.1909 -0.1270 -0.0725 -0.3991 -0.8098 76 O23 2px -0.0469 -0.1350 -0.9573 -0.4125 -0.2982 -0.6154 0.0029 -0.1012 -0.5335 -0.0528 77 O23 2px 0.0103 0.0369 1.3971 0.5644 0.5823 0.9856 -0.0323 0.1940 1.6475 0.0657 78 O23 2px 0.6501 0.3998 -0.3758 -0.0488 -0.7971 -0.4955 0.1092 -0.4040 0.7858 0.0179 79 O23 2py -0.2117 -0.0752 0.6476 0.4225 0.1294 -0.4613 -0.0484 -0.2406 -0.9024 -0.0919 80 O23 2py 0.1968 -0.1319 -1.2923 -0.7919 0.1031 1.0167 0.0328 0.5981 2.8142 0.1155 81 O23 2py 0.1810 0.2071 -0.1182 -0.0669 0.2380 0.5071 -0.0470 0.2278 1.3232 0.0873 82 O23 2pz 0.3077 0.2400 -0.0136 0.2466 -0.1242 -0.3308 -0.9641 0.8481 -0.0089 0.1261 83 O23 2pz -0.7361 -0.6539 -0.0148 -0.4519 0.3919 0.5581 1.6133 -1.6270 0.0589 -0.1273 84 O23 2pz -0.7706 -0.1969 0.0470 -0.0474 -0.2964 -0.0941 -2.7707 0.8994 -0.9257 1.3920 85 O23 3d2- -0.0491 -0.0453 -0.0848 -0.0373 0.0306 0.0465 -0.0014 0.0457 0.0978 -0.1821 86 O23 3d1- 0.0471 0.0546 0.0193 0.0117 -0.0507 -0.0100 -0.0625 0.1293 -0.0040 0.2020 87 O23 3d0 0.0114 0.0193 0.0032 -0.0224 -0.0555 -0.0316 -0.0357 -0.0257 -0.0242 -0.4724 88 O23 3d1+ 0.0350 0.0061 -0.0046 -0.0105 -0.0475 0.0082 -0.0372 0.0347 -0.0023 0.0915 89 O23 3d2+ 0.0356 -0.0233 -0.0817 -0.0415 -0.0146 -0.0439 -0.0006 0.0134 -0.0576 0.1216 90 N12 1s 0.0069 0.0145 0.0037 0.0175 0.0094 -0.0120 0.0054 -0.0106 -0.0145 0.0001 91 N12 2px 0.1884 -0.9404 -0.0231 0.5172 -0.3917 0.1529 0.1123 0.2763 0.0705 0.0040 92 N12 2px -0.4013 1.1155 -0.0897 -0.5600 0.3108 -0.2519 -0.1293 -0.0551 -0.2373 0.0695 93 N12 2py -0.1840 0.6482 -0.3400 0.3553 -0.1049 0.0093 0.0525 -0.0864 0.1365 0.0036 94 N12 2py 0.0428 -0.5969 0.5336 -0.2933 0.0094 0.0513 -0.1868 -0.1848 -0.4288 0.1289 95 N12 2pz 0.0731 -0.1627 0.4595 -1.0062 0.0478 0.0457 -0.2857 -0.0220 -0.0303 0.0144 96 N12 2pz 0.1186 0.4253 -0.7348 1.2512 -0.0999 -0.0044 0.1167 -0.1533 0.3025 0.0415 97 N3 1s 0.0002 -0.0099 -0.0148 0.0007 0.0021 0.0097 0.0040 0.0090 -0.0064 0.0001 98 N3 2px -0.1721 -0.0419 0.0671 -0.0944 -0.6724 0.2079 0.1184 0.0837 -0.1123 -0.0043 99 N3 2px 0.3333 0.2306 0.0811 0.1113 0.4478 -0.2003 -0.0380 -0.2395 0.2712 -0.0718 100 N3 2pz -0.0929 -0.0289 0.1036 -0.0446 -0.2262 0.0172 -0.0184 0.0243 -0.0062 0.0032 101 N3 2pz 0.1595 -0.1036 -0.0968 0.3079 0.3218 -0.0991 -0.0524 0.1767 0.1387 0.0346 102 N45 1s -0.0115 0.0016 0.0101 0.0057 -0.0052 -0.0108 0.0059 -0.0008 -0.0066 -0.0055 103 N45 2px -0.1479 0.2433 -0.0663 0.0666 0.0179 0.1459 -0.0201 -0.0770 0.0491 -0.0651 104 N45 2px 0.3548 -0.4505 -0.0468 -0.1268 0.0528 -0.1826 0.0507 -0.0872 -0.1050 -0.1453 105 N45 2py -0.1949 -0.1387 -0.0782 0.0229 -0.0028 -0.0275 -0.0279 0.0251 0.0758 -0.1127 106 N45 2py 0.4793 0.3859 0.2249 0.1546 -0.1192 -0.1021 0.2368 -0.0029 -0.1426 -0.2561 107 N45 2pz -0.5387 0.0067 -0.0534 0.1409 -0.0148 0.0040 -0.0699 0.0058 0.0173 0.0941 108 N45 2pz 0.8602 0.0724 0.0938 -0.0650 -0.0035 0.0748 -0.1367 -0.1590 -0.2268 -0.0501 109 N6 1s -0.0111 -0.0020 -0.0102 -0.0038 0.0083 0.0098 0.0005 -0.0009 -0.0029 -0.0019 110 N6 2px 0.2285 0.0081 -0.0319 -0.0580 -0.0054 0.0406 -0.0025 -0.0267 -0.0487 0.0696 111 N6 2px -0.3334 0.0111 0.1200 0.0877 -0.1058 -0.1268 -0.0551 0.0187 0.0949 0.1322 112 N6 2pz -0.4245 -0.0311 -0.0657 0.0588 0.0573 0.0009 -0.0266 0.0006 0.0137 0.0468 113 N6 2pz 0.6845 0.0150 0.0362 -0.1172 -0.1255 -0.1051 -0.0649 0.1835 -0.1317 -0.0168 Orbital 81 82 83 Energy 2.1945 2.2252 2.2454 1 FE1 1s 0.0008 -0.0805 -0.0041 2 FE1 1s 0.0032 -0.2636 -0.0143 3 FE1 1s -0.0032 0.0285 0.0045 4 FE1 1s 0.0026 1.1939 0.0365 5 FE1 1s 0.1958 3.0840 0.1124 6 FE1 1s 0.0143 0.3297 0.0114 7 FE1 2px -0.0451 0.0006 -0.0157 8 FE1 2px -0.3576 0.0051 -0.1238 9 FE1 2px 0.4393 -0.0063 0.1496 10 FE1 2px -0.9975 -0.0092 0.2321 11 FE1 2px -0.2798 0.0009 0.0448 12 FE1 2pz 0.0011 -0.1051 -0.0042 13 FE1 2pz 0.0084 -0.8337 -0.0330 14 FE1 2pz -0.0086 1.0312 0.0410 15 FE1 2pz -0.0174 -1.9322 -0.0724 16 FE1 2pz -0.0467 -0.9756 -0.0341 17 FE1 3d0 -0.0022 0.0192 0.0004 18 FE1 3d0 0.0101 0.0133 0.0010 19 FE1 3d0 -0.0210 0.5529 0.0200 20 FE1 3d1+ -0.0575 0.0010 -0.0353 21 FE1 3d1+ 0.2514 0.0014 0.0185 22 FE1 3d1+ 0.2244 0.0069 -0.2911 23 FE1 3d2+ 0.0237 -0.0011 0.0011 24 FE1 3d2+ -0.1115 0.0016 0.0487 25 FE1 3d2+ -0.1774 -0.0053 0.0983 26 FE1 4f0 0.0004 -0.0087 -0.0005 27 FE1 4f1+ 0.0092 0.0000 -0.0067 28 FE1 4f2+ -0.0101 -0.0004 0.0094 29 FE1 4f3+ 0.0002 -0.0191 -0.0007 30 FE2 1s 0.0047 0.0689 0.0005 31 FE2 1s 0.0192 0.2667 0.0017 32 FE2 1s -0.0176 -0.1816 0.0001 33 FE2 1s 0.0202 -0.4333 -0.0233 34 FE2 1s -0.2058 -3.1753 -0.1052 35 FE2 1s -0.0133 -0.3799 -0.0141 36 FE2 2px 0.1239 0.0026 -0.0428 37 FE2 2px 0.9998 0.0208 -0.3459 38 FE2 2px -1.2566 -0.0256 0.4222 39 FE2 2px 1.2919 0.0150 -0.2081 40 FE2 2px 0.4035 0.0041 -0.0428 41 FE2 2pz -0.0038 -0.0413 -0.0009 42 FE2 2pz -0.0307 -0.3334 -0.0069 43 FE2 2pz 0.0388 0.4489 0.0094 44 FE2 2pz -0.0396 -1.5126 -0.0463 45 FE2 2pz -0.0531 -1.1136 -0.0393 46 FE2 3d0 0.0016 0.0227 0.0007 47 FE2 3d0 -0.0072 -0.1458 -0.0053 48 FE2 3d0 0.0433 -0.5162 -0.0118 49 FE2 3d1+ -0.0070 -0.0002 0.0140 50 FE2 3d1+ 0.0239 -0.0016 0.0166 51 FE2 3d1+ 0.4279 -0.0024 0.0304 52 FE2 3d2+ -0.0392 -0.0002 -0.0013 53 FE2 3d2+ 0.0899 -0.0012 0.0377 54 FE2 3d2+ 0.5106 0.0076 0.0146 55 FE2 4f0 0.0000 0.0079 0.0006 56 FE2 4f1+ -0.0045 0.0001 -0.0078 57 FE2 4f2+ -0.0100 0.0004 -0.0096 58 FE2 4f3+ -0.0001 0.0009 0.0000 59 H1 1s 0.0743 0.0506 -0.0454 60 H1 1s 0.2814 -0.0330 0.1256 61 H23 1s -0.0842 0.0930 0.0459 62 H23 1s -0.2993 -0.0744 -0.1228 63 O1 1s -0.2865 -0.1380 -0.6563 64 O1 1s -0.5202 -0.2711 -0.9186 65 O1 2px 0.1154 0.0223 -0.1143 66 O1 2px -0.3352 0.0021 0.2089 67 O1 2px -0.2594 0.1203 -0.0898 68 O1 2pz -0.0082 -0.0057 0.0077 69 O1 2pz 0.2763 -0.0825 -0.0560 70 O1 2pz 0.6636 -0.0894 -0.0482 71 O1 3d0 -0.0243 -0.2649 0.4636 72 O1 3d1+ -0.2104 0.2834 -0.0410 73 O1 3d2+ 0.0524 -0.1730 0.3028 74 O23 1s 0.3042 -0.3212 0.6261 75 O23 1s 0.5532 -0.5946 0.8616 76 O23 2px 0.0804 -0.0150 -0.0362 77 O23 2px -0.2166 -0.0158 0.0062 78 O23 2px -0.1194 -0.1352 0.1026 79 O23 2py 0.1003 -0.0228 -0.1115 80 O23 2py -0.2955 -0.0379 0.2247 81 O23 2py -0.2475 -0.2153 -0.1701 82 O23 2pz 0.0022 -0.0131 -0.0079 83 O23 2pz -0.2695 -0.1674 0.0458 84 O23 2pz -0.7988 -0.2047 0.0354 85 O23 3d2- 0.1469 -0.2773 0.0824 86 O23 3d1- 0.1019 -0.4810 -0.0996 87 O23 3d0 0.0535 -0.4720 -0.4868 88 O23 3d1+ -0.6005 -0.2832 0.0335 89 O23 3d2+ 0.3281 0.1414 0.7739 90 N12 1s 0.0011 -0.0002 -0.0007 91 N12 2px 0.0330 -0.0538 -0.0332 92 N12 2px -0.0110 -0.0130 0.0598 93 N12 2py -0.0203 -0.0959 -0.0030 94 N12 2py -0.0071 -0.0153 -0.0024 95 N12 2pz -0.0028 -0.0450 -0.0244 96 N12 2pz -0.0279 0.0011 0.0976 97 N3 1s -0.0010 -0.0005 0.0003 98 N3 2px -0.0014 0.0627 -0.0124 99 N3 2px 0.0025 0.0040 0.0303 100 N3 2pz 0.0035 -0.0249 0.0214 101 N3 2pz 0.0243 0.0057 -0.0963 102 N45 1s -0.0004 0.0023 -0.0015 103 N45 2px 0.0165 0.0386 -0.0226 104 N45 2px -0.2230 0.0212 0.0637 105 N45 2py 0.0454 0.0659 -0.0174 106 N45 2py 0.1579 0.0511 -0.0130 107 N45 2pz -0.0396 -0.0425 0.0306 108 N45 2pz -0.0302 -0.0719 -0.0441 109 N6 1s 0.0012 0.0009 0.0015 110 N6 2px 0.0444 -0.0365 -0.0287 111 N6 2px -0.0078 -0.0261 0.0173 112 N6 2pz 0.0319 -0.0183 -0.0327 113 N6 2pz 0.0560 -0.0408 0.0444 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2809 -2.9615 -1.5329 -0.9094 -0.8472 -0.7836 -0.7720 -0.7257 -0.7137 -0.8285 1 FE1 2py -0.0001 0.1108 -0.0054 0.0069 -0.0017 0.0095 -0.0038 0.0051 -0.0003 -0.0021 2 FE1 2py -0.0006 0.7328 -0.0372 0.0486 -0.0124 0.0674 -0.0269 0.0361 -0.0021 -0.0150 3 FE1 2py 0.0001 0.3969 -0.0134 0.0216 -0.0112 0.0311 -0.0196 0.0476 -0.0026 0.0052 4 FE1 2py -0.0045 0.0062 0.0166 -0.0087 0.0487 -0.0882 -0.0144 0.0041 0.0018 0.0351 5 FE1 2py -0.0001 0.0004 -0.0016 -0.0126 -0.0364 -0.0391 0.1168 -0.2470 0.0133 -0.0609 6 FE1 3d2- -0.0001 0.0008 -0.0105 0.0187 0.0027 0.0400 0.0495 -0.0194 -0.0011 0.3590 7 FE1 3d2- -0.0001 0.0008 -0.0070 0.0050 0.0011 0.0210 0.0463 -0.0316 0.0001 0.1010 8 FE1 3d2- 0.0040 -0.0005 -0.0055 0.0334 0.0700 -0.0015 -0.0150 -0.0915 0.0061 -0.0546 9 FE1 3d1- 0.0000 0.0001 -0.0147 0.0467 -0.0069 0.0299 0.0129 -0.0503 0.0026 0.8159 10 FE1 3d1- 0.0011 0.0009 -0.0111 0.0219 -0.0066 0.0148 0.0187 -0.0673 0.0035 0.2563 11 FE1 3d1- -0.0008 0.0002 0.0044 -0.0102 -0.0537 0.0177 0.1230 -0.2134 0.0093 -0.1076 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0019 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0010 -0.0012 -0.0002 -0.0014 -0.0016 -0.0012 0.0002 0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0018 0.0002 0.0003 0.0001 -0.0001 0.0000 -0.0004 15 FE2 2py -0.1128 -0.0001 -0.0040 0.0055 -0.0095 -0.0083 -0.0003 0.0007 0.0002 -0.0001 16 FE2 2py -0.7500 -0.0009 -0.0284 0.0395 -0.0686 -0.0600 -0.0023 0.0053 0.0011 -0.0008 17 FE2 2py -0.3817 -0.0005 -0.0066 0.0074 -0.0467 -0.0164 0.0050 0.0087 0.0004 0.0012 18 FE2 2py 0.0046 0.0002 0.0311 -0.0604 0.0633 0.1341 0.0441 -0.0635 -0.0083 -0.0343 19 FE2 2py 0.0005 0.0001 -0.0012 0.0174 0.2582 0.0229 -0.0974 0.0156 -0.0008 0.0095 20 FE2 3d2- -0.0007 0.0002 -0.0117 0.0346 0.0628 -0.0698 0.0290 0.0339 -0.0030 -0.0129 21 FE2 3d2- 0.0001 -0.0001 -0.0097 0.0203 0.0606 -0.0415 0.0145 0.0258 -0.0019 0.0027 22 FE2 3d2- -0.0044 -0.0006 -0.0020 0.0185 0.0667 -0.0315 0.0531 -0.0863 0.0001 -0.0388 23 FE2 3d1- 0.0029 0.0001 0.0193 -0.0864 -0.0750 0.0677 0.0433 0.0046 -0.0032 -0.0119 24 FE2 3d1- 0.0019 0.0005 0.0158 -0.0517 -0.0841 0.0355 0.0386 0.0041 -0.0018 -0.0017 25 FE2 3d1- 0.0006 -0.0003 0.0066 -0.0500 -0.1868 0.0363 0.1231 -0.0653 -0.0085 -0.0421 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0016 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0009 0.0009 -0.0010 -0.0014 0.0018 0.0011 -0.0001 -0.0001 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0016 0.0006 -0.0004 -0.0001 0.0001 0.0000 0.0001 29 H23 1s -0.0004 0.0002 -0.1616 -0.3182 0.0362 -0.0179 -0.0624 -0.0385 0.0035 0.0443 30 H23 1s -0.0031 0.0009 -0.0177 -0.1373 -0.1238 0.0037 -0.0578 0.1202 -0.0101 0.0821 31 O1 2py -0.0004 0.0007 0.0038 -0.0671 0.0995 -0.0106 0.4228 0.2183 0.3296 0.0098 32 O1 2py -0.0009 0.0013 0.0011 -0.0510 0.0748 -0.0089 0.3448 0.2002 0.2789 0.0157 33 O1 2py -0.0008 -0.0004 0.0008 -0.0179 -0.1130 0.0115 0.0476 0.1794 0.0736 0.0478 34 O1 3d2- 0.0004 -0.0006 -0.0003 0.0014 -0.0001 0.0001 0.0016 0.0013 0.0035 0.0003 35 O1 3d1- 0.0003 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0012 -0.0014 0.0000 36 O23 1s -0.0025 0.0076 0.6240 -0.0945 -0.0179 -0.0263 -0.0499 0.0078 0.0038 0.0797 37 O23 1s 0.0079 -0.0082 -0.7414 0.1505 -0.0696 0.0575 0.1093 0.1258 -0.0176 -0.1369 38 O23 2px 0.0022 -0.0039 0.0212 0.3983 -0.1140 0.0436 -0.2654 -0.0988 0.6371 -0.0538 39 O23 2px 0.0010 -0.0028 0.0027 0.3279 -0.1125 0.0392 -0.2160 -0.0730 0.5328 -0.0702 40 O23 2px 0.0004 -0.0001 0.0103 0.0649 -0.0140 -0.0023 -0.0448 -0.0498 0.1457 -0.0441 41 O23 2py 0.0028 -0.0053 0.0455 0.5600 -0.0019 0.0291 0.3120 0.1256 -0.3769 -0.0738 42 O23 2py 0.0005 -0.0022 0.0109 0.4685 -0.0537 0.0260 0.2499 0.1551 -0.3215 -0.0898 43 O23 2py -0.0041 -0.0010 0.0212 0.0816 -0.2230 0.0198 0.0049 0.2438 -0.1018 0.0181 44 O23 2pz -0.0035 -0.0058 0.0034 -0.0385 -0.0347 0.7873 0.0723 -0.1033 -0.0054 -0.0907 45 O23 2pz -0.0063 -0.0049 0.0069 -0.0227 0.0214 0.6470 0.0210 -0.0591 -0.0026 -0.0975 46 O23 2pz -0.0084 0.0012 0.0023 -0.0206 -0.2107 0.0855 0.2186 -0.2110 0.0072 -0.1042 47 O23 3d2- 0.0008 -0.0011 -0.0216 -0.0162 0.0013 -0.0004 -0.0014 -0.0003 -0.0042 0.0052 48 O23 3d1- -0.0015 -0.0016 0.0003 -0.0022 0.0044 0.0005 -0.0044 0.0030 0.0017 0.0064 49 O23 3d0 0.0008 -0.0007 0.0073 0.0164 -0.0032 -0.0043 0.0044 0.0042 -0.0006 -0.0026 50 O23 3d1+ -0.0013 -0.0015 -0.0003 -0.0014 0.0039 0.0014 -0.0006 0.0028 -0.0031 0.0035 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0011 0.0003 0.0023 0.0008 -0.0060 -0.0028 52 N12 1s -0.0001 0.0020 -0.0004 0.0022 0.0034 -0.0165 0.0535 -0.1283 0.0067 -0.0206 53 N12 2px 0.0000 -0.0014 -0.0002 -0.0051 -0.0117 0.0454 -0.1328 0.3224 -0.0144 0.0599 54 N12 2px -0.0015 -0.0011 0.0030 -0.0126 -0.0200 0.0416 -0.1307 0.3310 -0.0225 0.1017 55 N12 2py 0.0000 -0.0023 0.0004 -0.0091 -0.0199 0.0703 -0.2293 0.5501 -0.0304 0.1076 56 N12 2py -0.0005 -0.0036 -0.0045 -0.0044 -0.0234 0.0975 -0.2901 0.6914 -0.0340 0.2046 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0062 -0.0182 0.0636 -0.1952 0.4556 -0.0238 0.0889 58 N12 2pz 0.0001 -0.0023 -0.0021 -0.0004 -0.0022 0.0535 -0.2348 0.5489 -0.0285 0.1688 59 N3 2py 0.0000 0.0001 0.0004 -0.0001 0.0002 -0.0039 0.0003 -0.0034 0.0017 0.0018 60 N3 2py 0.0008 -0.0009 -0.0050 0.0088 0.0075 0.0146 -0.0314 0.0592 -0.0056 0.0138 61 N45 1s -0.0020 0.0000 -0.0008 0.0177 0.1329 0.0040 -0.0326 -0.0082 0.0016 0.0008 62 N45 2px 0.0013 0.0000 0.0005 -0.0426 -0.3332 -0.0160 0.0796 0.0235 -0.0014 -0.0001 63 N45 2px 0.0034 0.0004 0.0014 -0.0398 -0.3249 -0.0028 0.0528 0.0420 -0.0003 0.0102 64 N45 2py 0.0020 0.0000 0.0015 -0.0739 -0.5709 -0.0190 0.1347 0.0372 -0.0079 -0.0021 65 N45 2py 0.0053 -0.0002 -0.0036 -0.0832 -0.7285 -0.0370 0.1713 0.0465 -0.0107 -0.0049 66 N45 2pz -0.0020 0.0000 -0.0007 0.0584 0.4684 0.0207 -0.1046 -0.0293 0.0049 0.0009 67 N45 2pz -0.0012 0.0001 -0.0040 0.0720 0.4988 0.0005 -0.1635 -0.0103 0.0107 0.0162 68 N6 2py 0.0000 0.0000 0.0003 0.0001 0.0039 0.0044 -0.0017 -0.0015 0.0014 -0.0009 69 N6 2py -0.0007 -0.0004 -0.0029 -0.0055 -0.0723 -0.0162 0.0376 -0.0125 -0.0002 -0.0109 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8777 -1.1497 -1.2190 -0.1654 -0.1306 -0.0844 -0.0584 -0.0339 -0.0267 -0.0117 1 FE1 2py -0.0003 -0.0002 -0.0007 -0.0018 0.0016 -0.0024 -0.0011 0.0008 0.0000 0.0002 2 FE1 2py -0.0025 -0.0011 -0.0047 -0.0131 0.0118 -0.0175 -0.0077 0.0057 0.0003 0.0011 3 FE1 2py 0.0006 -0.0019 -0.0017 0.0081 -0.0020 -0.0154 -0.0032 0.0112 0.0022 -0.0048 4 FE1 2py 0.0105 0.0413 0.0024 -0.2931 0.1219 0.4920 0.3132 -0.1846 -0.0338 0.2104 5 FE1 2py -0.0112 -0.0064 -0.0055 0.0629 -2.3045 -0.0645 -1.2466 -0.4460 -0.0664 0.3566 6 FE1 3d2- 0.8065 -0.0272 0.0067 0.0158 0.0013 0.0106 0.0222 -0.0023 -0.0020 -0.0434 7 FE1 3d2- 0.2486 -0.0141 0.0028 0.0149 -0.0128 -0.0234 -0.0150 -0.0199 -0.0014 -0.0221 8 FE1 3d2- -0.0021 0.0360 -0.0012 -0.0441 0.2732 0.4275 0.3942 0.5333 0.0153 -0.1723 9 FE1 3d1- -0.3379 0.0127 -0.0234 0.0063 0.0203 0.0199 0.0318 0.0173 0.0007 0.0453 10 FE1 3d1- -0.1154 0.0025 -0.0105 0.0192 -0.0042 -0.0093 -0.0002 0.0110 0.0020 0.0304 11 FE1 3d1- -0.0255 -0.0466 0.0008 0.0810 0.2893 -0.2493 0.0219 -0.1306 -0.0087 -0.0176 12 FE1 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0001 0.0001 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0003 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0020 14 FE1 4f1- 0.0001 -0.0003 -0.0001 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0000 -0.0005 15 FE2 2py 0.0008 0.0017 -0.0006 -0.0042 -0.0003 -0.0015 -0.0023 0.0053 0.0005 0.0033 16 FE2 2py 0.0058 0.0121 -0.0041 -0.0305 -0.0025 -0.0109 -0.0173 0.0391 0.0035 0.0246 17 FE2 2py 0.0017 -0.0090 0.0011 0.0045 -0.0110 -0.0024 -0.0045 0.0063 0.0027 0.0218 18 FE2 2py -0.0264 -0.0372 0.0076 -0.1648 0.2525 0.2882 0.3584 -0.0733 -0.0274 -0.4050 19 FE2 2py 0.0068 0.0603 0.0023 1.6108 1.2784 -1.0876 -0.1467 1.5633 0.0566 -0.7298 20 FE2 3d2- -0.0058 -0.5240 -0.7449 0.0094 0.0029 0.0545 -0.0228 -0.0218 0.0005 0.0106 21 FE2 3d2- 0.0003 -0.1022 -0.1682 0.0126 0.0157 -0.0098 -0.0074 -0.0029 0.0030 -0.0099 22 FE2 3d2- -0.0055 0.0351 0.0133 -0.1316 -0.2718 0.1837 0.0715 0.1084 -0.0594 0.1586 23 FE2 3d1- 0.0321 0.7479 -0.5220 0.0230 0.0235 -0.0004 -0.0309 -0.0206 -0.0009 -0.0028 24 FE2 3d1- 0.0013 0.1497 -0.1179 -0.0204 0.0090 0.0455 0.0034 -0.0093 0.0014 0.0069 25 FE2 3d1- -0.0240 -0.1149 0.0190 0.2671 0.1419 -0.1949 0.0514 0.2483 -0.0390 -0.1205 26 FE2 4f3- 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0001 -0.0004 -0.0002 0.0022 0.0001 27 FE2 4f2- 0.0000 0.0009 0.0009 0.0006 0.0005 0.0011 -0.0004 -0.0026 -0.0004 -0.0006 28 FE2 4f1- 0.0002 -0.0008 0.0005 -0.0001 0.0001 0.0009 -0.0006 0.0019 0.0001 0.0004 29 H23 1s -0.0037 -0.0369 0.0081 0.0014 0.0113 -0.0446 -0.0747 -0.0379 -0.0027 -0.0409 30 H23 1s 0.0041 -0.0679 0.0073 -0.2286 0.0547 0.6044 0.6569 -0.1509 0.0136 0.2031 31 O1 2py -0.0539 0.0018 0.0565 -0.0446 0.0383 0.0708 -0.0164 0.0669 -0.0438 -0.0537 32 O1 2py -0.0552 0.0014 0.0529 -0.0057 0.0226 0.0915 -0.0175 0.1246 -0.0795 -0.0986 33 O1 2py -0.0074 -0.0381 0.0044 -0.2837 0.1752 -0.2395 0.0994 -0.9009 0.3699 0.4685 34 O1 3d2- -0.0018 0.0003 0.0002 -0.0014 0.0008 -0.0022 -0.0024 -0.0009 0.0018 0.0022 35 O1 3d1- 0.0015 -0.0002 0.0000 -0.0003 -0.0013 0.0020 -0.0040 0.0007 -0.0023 0.0053 36 O23 1s 0.0139 -0.0652 0.0036 -0.0500 0.0345 -0.0674 -0.0881 0.0135 -0.0015 -0.0140 37 O23 1s -0.0350 0.0867 0.0035 0.3263 -0.1951 0.0101 0.0736 -0.0454 -0.0165 -0.0030 38 O23 2px 0.0451 0.0475 -0.0582 0.0090 -0.0029 -0.1256 -0.0685 -0.0976 -0.0671 -0.0102 39 O23 2px 0.0446 0.0470 -0.0545 -0.0693 0.0415 -0.1002 -0.0589 -0.1785 -0.1337 -0.0182 40 O23 2px 0.0081 0.0241 -0.0007 -0.2750 0.0365 1.4284 1.3788 0.6165 0.4981 0.2676 41 O23 2py -0.0297 0.0858 0.0147 -0.0852 0.0767 -0.0814 -0.1671 -0.0603 0.0322 -0.0994 42 O23 2py -0.0332 0.0849 0.0140 -0.1557 0.1225 -0.0119 -0.1785 -0.1311 0.0559 -0.1624 43 O23 2py -0.0025 -0.0371 0.0055 -0.9390 0.4049 2.1221 2.8017 -0.3534 -0.2271 1.0711 44 O23 2pz -0.0650 -0.1538 -0.0292 -0.0810 -0.0761 -0.0139 -0.0393 0.1061 0.0088 -0.0456 45 O23 2pz -0.0647 -0.1311 -0.0290 -0.1266 -0.0744 0.0074 -0.0553 0.1376 0.0207 -0.0636 46 O23 2pz -0.0348 -0.0923 -0.0013 -0.1871 -0.9788 0.0825 -0.2740 -1.0750 -0.1558 1.2107 47 O23 3d2- -0.0010 -0.0016 0.0006 0.0037 -0.0024 0.0018 0.0037 -0.0028 -0.0013 0.0024 48 O23 3d1- 0.0023 0.0019 -0.0004 -0.0019 -0.0021 0.0023 -0.0001 0.0018 0.0027 -0.0015 49 O23 3d0 0.0026 0.0028 -0.0004 -0.0066 0.0030 -0.0038 -0.0007 0.0043 0.0002 0.0046 50 O23 3d1+ -0.0005 0.0011 -0.0002 -0.0008 0.0003 -0.0013 0.0044 0.0003 -0.0044 -0.0055 51 O23 3d2+ -0.0014 0.0014 -0.0001 -0.0037 0.0023 -0.0035 -0.0046 0.0013 -0.0024 0.0002 52 N12 1s -0.0027 -0.0016 -0.0017 -0.0097 0.0129 -0.0075 0.0020 -0.0002 -0.0005 0.0088 53 N12 2px 0.0161 0.0024 0.0038 0.0004 0.0414 -0.0203 0.0156 -0.0173 0.0135 0.1964 54 N12 2px 0.0113 -0.0058 0.0039 0.0096 0.1305 -0.1543 -0.0339 -0.1592 -0.0059 0.6368 55 N12 2py 0.0163 0.0059 0.0062 0.0184 -0.0031 0.0312 0.0364 0.0014 -0.0003 -0.0172 56 N12 2py 0.0333 0.0086 0.0071 -0.0345 0.2236 0.1375 0.1854 -0.0455 0.0190 0.0107 57 N12 2pz 0.0090 0.0041 0.0040 -0.0024 0.0277 0.0324 0.0342 0.0271 -0.0083 -0.1816 58 N12 2pz 0.0319 0.0177 0.0055 -0.0628 0.1887 0.1766 0.1684 0.0876 -0.0062 -0.5417 59 N3 2py -0.0057 0.0008 -0.0002 0.0080 -0.0330 0.0277 0.0022 0.0082 -0.0002 -0.1334 60 N3 2py 0.0069 0.0087 0.0000 -0.0239 0.0145 0.1886 0.1220 0.1045 -0.0241 -0.4081 61 N45 1s 0.0032 0.0285 -0.0027 -0.0289 -0.0036 -0.0028 0.0023 0.0177 0.0023 0.0050 62 N45 2px -0.0070 -0.0804 0.0031 -0.0510 -0.0503 -0.1067 0.1396 0.0129 0.3077 -0.0363 63 N45 2px -0.0055 -0.0942 0.0047 -0.1646 -0.0913 -0.3520 0.4447 0.0180 0.9790 -0.2023 64 N45 2py -0.0129 -0.1398 0.0114 0.0511 -0.0041 0.0490 0.1049 -0.2812 -0.1848 -0.0425 65 N45 2py -0.0178 -0.2124 0.0124 -0.0712 -0.0478 0.1506 0.4080 -0.9104 -0.5796 -0.2258 66 N45 2pz 0.0085 0.1124 -0.0113 -0.0002 -0.0233 -0.1629 0.2087 -0.1238 -0.0030 -0.1025 67 N45 2pz 0.0195 0.1684 -0.0106 0.0133 -0.0030 -0.3435 0.6378 -0.3761 0.0178 -0.3260 68 N6 2py -0.0004 0.0001 0.0030 0.0678 0.0451 0.1315 -0.0663 -0.1543 0.1694 -0.0232 69 N6 2py -0.0038 -0.0226 0.0019 0.1034 0.0694 0.4398 -0.1665 -0.4666 0.5236 -0.0562 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0123 0.0320 0.0327 0.0750 0.0821 0.1014 0.1455 0.1902 0.2309 0.2591 1 FE1 2py 0.0028 0.0012 0.0002 -0.0031 -0.0028 -0.0015 0.0117 -0.0118 -0.0031 0.0010 2 FE1 2py 0.0203 0.0089 0.0017 -0.0222 -0.0200 -0.0108 0.0849 -0.0862 -0.0222 0.0071 3 FE1 2py -0.0136 0.0065 0.0145 -0.0244 -0.0317 -0.0041 0.0680 -0.0734 -0.0468 0.0264 4 FE1 2py 0.2289 -0.1959 -0.4110 0.5840 0.6139 0.2549 -1.0288 0.9597 0.7707 -1.1095 5 FE1 2py 1.6222 0.1304 -0.6683 -0.0244 0.8761 -0.6774 0.4772 -0.3575 -0.7647 0.2742 6 FE1 3d2- -0.0205 -0.0249 -0.0239 0.0106 -0.0009 0.0104 0.0274 -0.0380 -0.0314 -0.0373 7 FE1 3d2- -0.0347 -0.0359 -0.0456 0.0077 0.0009 -0.0048 -0.0012 0.0280 -0.0631 -0.0692 8 FE1 3d2- 0.3369 0.4691 0.7931 -0.1998 -0.2269 0.0246 -0.3944 0.0149 0.5763 1.5091 9 FE1 3d1- 0.0226 0.0075 -0.0051 -0.0082 0.0015 -0.0148 0.0468 -0.0154 -0.0395 0.0857 10 FE1 3d1- 0.0177 0.0210 0.0215 -0.0211 -0.0097 -0.0216 -0.0313 0.0408 -0.0045 0.0917 11 FE1 3d1- -0.4413 -0.3833 -0.5590 0.1589 0.1782 0.0908 0.1324 0.4115 -0.4791 -1.3225 12 FE1 4f3- 0.0005 -0.0015 0.0000 -0.0006 0.0016 0.0006 0.0006 -0.0001 -0.0003 -0.0007 13 FE1 4f2- 0.0011 0.0001 -0.0011 0.0004 -0.0002 0.0001 0.0010 -0.0009 -0.0025 -0.0008 14 FE1 4f1- 0.0007 -0.0005 -0.0010 -0.0002 -0.0006 0.0001 0.0011 0.0012 -0.0026 0.0006 15 FE2 2py 0.0073 0.0030 0.0061 0.0094 -0.0043 0.0162 0.0061 0.0007 -0.0025 -0.0141 16 FE2 2py 0.0539 0.0222 0.0447 0.0694 -0.0314 0.1201 0.0453 0.0055 -0.0181 -0.1048 17 FE2 2py 0.0334 0.0046 0.0137 0.0415 -0.0256 0.0659 0.0330 0.0124 -0.0279 -0.0532 18 FE2 2py -0.8295 -0.0863 -0.1425 -1.0624 0.1625 -1.4604 -0.5391 -0.3131 0.5866 0.7691 19 FE2 2py 0.1619 0.5477 1.2977 -0.0541 -0.3199 0.2114 -0.3778 0.6268 0.2221 0.9149 20 FE2 3d2- -0.0094 0.0058 0.0257 0.0093 -0.0309 0.0252 -0.0583 -0.0694 -0.0299 0.0296 21 FE2 3d2- -0.0226 0.0037 0.0286 -0.0116 -0.0364 -0.0045 -0.0686 -0.0232 -0.0383 0.0309 22 FE2 3d2- 0.4674 -0.1929 -0.8775 0.0512 1.0615 -0.4503 1.7576 1.5192 0.5517 -1.3462 23 FE2 3d1- -0.0152 -0.0043 -0.0088 -0.0130 0.0036 -0.0228 -0.0365 -0.0650 -0.0022 -0.0196 24 FE2 3d1- 0.0059 0.0093 0.0365 0.0233 -0.0496 0.0575 -0.0086 -0.0497 -0.0269 -0.0359 25 FE2 3d1- 0.1842 -0.0369 -0.3571 0.0370 0.8358 -0.2730 0.8215 1.1678 0.9221 0.4585 26 FE2 4f3- 0.0001 0.0001 -0.0013 0.0002 0.0010 0.0000 0.0002 0.0002 -0.0003 -0.0002 27 FE2 4f2- 0.0003 -0.0002 -0.0006 -0.0003 0.0013 -0.0015 -0.0007 -0.0002 0.0021 0.0030 28 FE2 4f1- 0.0002 0.0003 0.0011 -0.0001 -0.0019 0.0009 0.0009 0.0017 -0.0023 -0.0004 29 H23 1s 0.0176 0.0210 0.0311 0.0271 0.0506 0.0166 -0.0160 -0.1518 0.2306 -0.1005 30 H23 1s -0.2076 -0.0020 -0.0489 0.1102 0.1864 0.2323 -0.0794 -1.9865 3.3777 -1.6335 31 O1 2py 0.0770 0.0827 0.0180 -0.0310 0.0356 0.0310 -0.0251 -0.0921 -0.0973 -0.0880 32 O1 2py 0.1289 0.1896 0.0559 -0.1106 0.0891 0.0743 -0.1041 -0.1883 -0.2611 -0.1928 33 O1 2py -1.2139 -1.2322 -0.1378 1.0245 -1.5845 0.1588 -0.1096 -0.7921 -0.1547 -0.5441 34 O1 3d2- 0.0004 -0.0036 0.0018 0.0059 -0.0086 0.0038 0.0046 -0.0120 -0.0058 -0.0120 35 O1 3d1- -0.0008 -0.0010 0.0055 0.0010 -0.0001 0.0049 -0.0076 -0.0002 -0.0007 0.0018 36 O23 1s 0.0787 0.0297 0.0234 0.0156 0.0036 0.0319 0.0510 -0.0904 0.0240 -0.0992 37 O23 1s -0.2110 -0.1392 -0.2229 -0.1532 0.1650 -0.4130 -0.6139 0.7990 -0.2937 1.2171 38 O23 2px -0.0925 0.0836 -0.0712 -0.0787 0.0779 0.0549 -0.0156 0.0051 0.2547 0.0298 39 O23 2px -0.1810 0.1925 -0.2204 -0.2304 0.2631 0.1808 -0.0237 -0.0440 0.7925 0.0618 40 O23 2px 0.7790 -0.8808 0.6739 1.3611 -0.0840 -1.7586 0.5090 0.0912 1.9453 -0.8378 41 O23 2py 0.0716 -0.0078 0.0801 0.0499 0.0800 -0.0757 -0.0488 -0.1612 0.2790 -0.1196 42 O23 2py 0.1318 -0.0431 0.1372 0.1631 0.2341 -0.2053 -0.1850 -0.4171 0.9220 -0.2678 43 O23 2py -2.0153 -0.1739 -1.2016 -0.7825 -0.6203 1.6559 0.2363 -1.6763 2.5349 -2.6250 44 O23 2pz -0.0716 0.0489 0.1568 -0.0061 -0.0938 0.0710 0.0293 0.1510 0.0496 -0.1841 45 O23 2pz -0.0759 0.1243 0.3534 -0.0515 -0.2963 0.1437 0.0509 0.3368 0.1230 -0.4971 46 O23 2pz 1.3591 -1.3348 -3.3808 2.3514 3.1857 0.7212 1.0088 0.5460 -0.8126 -2.0925 47 O23 3d2- -0.0050 0.0021 -0.0021 -0.0011 0.0021 0.0084 0.0006 -0.0123 0.0198 -0.0024 48 O23 3d1- -0.0050 0.0053 0.0046 -0.0076 -0.0079 -0.0080 0.0046 0.0007 0.0025 0.0022 49 O23 3d0 0.0070 0.0016 -0.0015 -0.0002 -0.0016 0.0030 0.0156 0.0113 -0.0019 0.0067 50 O23 3d1+ -0.0003 -0.0058 0.0017 -0.0106 -0.0020 -0.0076 0.0114 0.0006 0.0022 -0.0008 51 O23 3d2+ 0.0009 0.0058 -0.0027 -0.0063 -0.0037 0.0125 0.0034 -0.0077 -0.0201 -0.0129 52 N12 1s 0.0184 0.0057 -0.0040 -0.0081 0.0086 -0.0196 0.0728 -0.0608 -0.0165 0.0344 53 N12 2px 0.0324 -0.1582 0.1451 -0.2098 0.1033 0.0386 -0.0202 0.0058 0.0127 -0.0420 54 N12 2px -0.0023 -0.5907 0.2395 -0.7792 0.4677 0.1841 -0.3587 0.4506 -0.0164 -1.0147 55 N12 2py -0.2273 0.1401 0.0710 0.2039 0.1151 -0.0380 0.0462 0.0081 -0.0130 0.0111 56 N12 2py -0.7072 0.3718 0.1240 0.8917 0.4952 -0.0948 -0.3176 0.5684 0.0303 -0.4071 57 N12 2pz 0.0733 -0.0904 -0.1376 -0.0492 -0.2034 0.0796 -0.0205 -0.0238 0.1031 0.0956 58 N12 2pz 0.2290 -0.1879 -0.2102 -0.2290 -1.0006 0.4130 -0.7975 0.3104 0.7051 0.3890 59 N3 2py -0.0731 -0.1498 0.0822 -0.0067 0.1285 0.1239 0.0331 -0.0090 -0.0290 0.0417 60 N3 2py -0.1560 -0.3826 0.3647 -0.0419 0.4832 0.5392 0.1147 -0.1378 -0.0235 0.6751 61 N45 1s 0.0294 0.0236 0.0467 0.0350 -0.0120 0.0630 -0.0023 0.0212 0.0250 0.0524 62 N45 2px -0.0061 0.0547 -0.0593 -0.0589 0.0777 0.0380 -0.1034 -0.0766 -0.0150 0.0525 63 N45 2px -0.2480 0.2415 -0.0739 -0.4310 0.0507 -0.0209 -1.0212 -0.8887 -0.3884 0.2896 64 N45 2py 0.0426 -0.0019 0.0608 -0.0028 -0.0254 -0.0747 0.0218 0.0071 0.0108 0.0551 65 N45 2py -0.0337 -0.0635 0.1639 -0.2829 -0.0937 -0.7092 0.0213 -0.0073 -0.0911 -0.1864 66 N45 2pz 0.1235 0.0944 0.1568 -0.0112 -0.0085 -0.0053 -0.0296 0.0293 -0.0903 -0.0853 67 N45 2pz 0.5753 0.5393 1.0956 0.1670 -0.5127 0.5419 -0.4586 -0.2572 -0.3941 0.1542 68 N6 2py 0.0166 0.0642 0.0061 -0.0695 -0.0021 0.0329 0.0881 0.0647 -0.0002 -0.0187 69 N6 2py 0.1338 0.2260 -0.1499 -0.2740 0.2116 0.0820 0.8527 0.7473 0.2371 -0.3484 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2648 0.3616 0.7036 0.7927 0.8455 0.9955 1.0742 1.1962 1.2094 1.2211 1 FE1 2py -0.0002 -0.0180 0.0036 -0.0154 0.0129 0.0023 0.0016 0.0048 0.0046 0.0002 2 FE1 2py -0.0017 -0.1317 0.0267 -0.1157 0.0968 0.0176 0.0118 0.0366 0.0351 0.0012 3 FE1 2py -0.0089 -0.1494 -0.0117 0.0681 -0.0380 -0.0102 -0.0046 -0.0186 -0.0291 -0.0015 4 FE1 2py 0.6943 2.3449 0.3408 -0.2626 -0.1358 0.1870 0.1300 -0.4443 0.2894 0.0340 5 FE1 2py -0.0875 1.1617 -0.3271 0.5424 -0.4003 -0.2184 0.0872 0.3796 -0.2626 -0.0325 6 FE1 3d2- -0.0870 0.0113 -0.0444 -0.0003 -0.0603 -0.3988 0.2959 -0.1043 0.0808 0.0098 7 FE1 3d2- -0.1162 0.0181 0.0947 -0.1462 0.2222 0.8450 -0.6690 0.2088 -0.1709 -0.0202 8 FE1 3d2- 2.5837 -1.0672 0.2493 0.1040 -0.4070 -1.0966 0.8662 0.0398 -0.3010 -0.0461 9 FE1 3d1- 0.0285 0.0003 -0.0207 0.1896 0.0019 0.2647 -0.1400 -0.1475 0.1504 0.0201 10 FE1 3d1- 0.0588 0.0368 0.0776 -0.5568 0.1363 -0.5198 0.2513 0.3133 -0.3637 -0.0455 11 FE1 3d1- -1.7073 -2.1740 -0.3842 0.7224 -0.3867 0.6649 -0.4206 0.1377 0.2576 0.0371 12 FE1 4f3- -0.0003 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0000 0.0000 0.0003 0.0008 13 FE1 4f2- 0.0011 -0.0047 -0.0005 0.0003 -0.0016 -0.0016 -0.0006 0.0000 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0028 0.0010 0.0026 0.0008 0.0011 0.0018 0.0011 -0.0012 -0.0001 15 FE2 2py 0.0074 0.0119 -0.0187 -0.0019 0.0062 0.0073 0.0027 0.0047 0.0040 -0.0002 16 FE2 2py 0.0554 0.0889 -0.1420 -0.0144 0.0471 0.0559 0.0204 0.0361 0.0314 -0.0012 17 FE2 2py 0.0293 0.0547 0.0973 0.0099 -0.0359 -0.0344 -0.0348 -0.0349 -0.0200 0.0015 18 FE2 2py -0.3255 -1.9195 -0.4414 0.2064 0.0621 -0.0751 0.3473 -0.1547 0.1398 0.0226 19 FE2 2py -0.7338 -0.7046 0.6123 -0.2338 -0.2879 -0.2262 -0.2190 0.0583 -0.3725 -0.0255 20 FE2 3d2- -0.0290 0.0208 0.0299 -0.2126 -0.3898 0.2327 0.2060 0.0722 0.0393 0.0023 21 FE2 3d2- 0.0127 -0.0185 -0.2108 0.4613 0.9750 -0.5274 -0.4887 -0.1885 -0.0813 -0.0042 22 FE2 3d2- 0.1888 -0.1178 0.1529 -0.3413 -1.4419 0.3692 0.1828 0.5106 0.5721 0.0394 23 FE2 3d1- 0.0391 -0.0199 -0.2114 -0.1612 -0.2241 -0.1570 -0.3716 -0.0729 0.1035 0.0115 24 FE2 3d1- 0.0196 0.0539 0.6801 0.3994 0.4506 0.3285 0.8851 0.1692 -0.2728 -0.0309 25 FE2 3d1- -1.5951 -1.7061 -1.0064 -0.3023 -0.6494 0.1051 -0.3196 0.2238 0.6218 0.0563 26 FE2 4f3- -0.0004 0.0001 -0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0002 0.0006 -0.0037 27 FE2 4f2- -0.0012 -0.0012 -0.0020 0.0009 0.0014 0.0010 0.0016 0.0010 0.0035 0.0005 28 FE2 4f1- 0.0022 0.0022 0.0022 0.0011 -0.0006 0.0013 -0.0028 0.0003 0.0008 0.0002 29 H23 1s -0.0280 0.0121 -0.1498 -0.2231 0.1386 -0.1154 -0.3237 1.2336 -0.8094 -0.1029 30 H23 1s 0.3583 -0.2418 0.1525 0.3755 0.2022 0.6391 0.8488 -2.7394 2.0258 0.2533 31 O1 2py -0.0527 -0.0093 -0.0707 -0.1867 -0.0408 -0.0894 0.0543 -0.0182 -0.0283 -0.0039 32 O1 2py -0.1981 -0.0331 0.0807 0.1865 0.0192 0.0549 -0.0737 0.0007 -0.0238 -0.0113 33 O1 2py -0.5376 0.0790 -0.2068 -0.0150 0.9287 0.4686 -0.2957 -0.2806 0.1864 0.1637 34 O1 3d2- 0.0016 -0.0099 -0.0122 -0.0365 -0.0338 -0.0472 0.0202 0.0039 0.0059 0.0049 35 O1 3d1- 0.0077 0.0075 -0.0191 0.0040 -0.0319 0.0397 -0.0263 0.0043 -0.0028 0.0144 36 O23 1s 0.0498 -0.0732 -0.0164 -0.0279 0.0137 -0.0778 -0.1984 0.1117 -0.1080 -0.0109 37 O23 1s -1.0312 1.1374 -0.3286 -0.2613 0.2292 -0.0124 -0.1156 0.2545 -0.1889 -0.0184 38 O23 2px 0.0599 0.0034 0.1125 0.2183 0.0512 0.1496 -0.0053 0.1665 -0.1504 -0.0039 39 O23 2px 0.2016 0.1325 -0.0351 -0.0642 -0.0616 0.0213 0.2867 -0.2128 0.3285 -0.0070 40 O23 2px 1.5626 -0.8397 0.2458 0.0030 -0.7814 -0.1250 0.7588 -0.6597 0.6232 0.3141 41 O23 2py 0.0103 -0.0348 0.0543 0.0077 -0.0028 0.0775 0.1061 0.2367 -0.2652 -0.0256 42 O23 2py -0.0430 0.1453 0.0966 0.2545 -0.0629 0.1473 0.3420 -0.3457 0.4522 0.0599 43 O23 2py 1.5763 -1.1083 0.0311 -0.0057 0.5239 0.7320 0.7272 -1.7477 1.5311 0.0457 44 O23 2pz 0.0160 0.2351 -0.0834 0.0763 0.0029 -0.2110 -0.1536 -0.1173 0.0255 0.0062 45 O23 2pz 0.0934 0.7949 -0.0541 0.0342 -0.0742 -0.0474 -0.1675 -0.1798 0.2672 0.0286 46 O23 2pz -0.9764 0.9679 -0.6838 0.2804 -0.8170 0.9472 -0.3328 0.4423 0.3827 0.0293 47 O23 3d2- -0.0053 0.0071 -0.0394 -0.0627 -0.0031 -0.0597 -0.0518 0.1648 -0.0877 -0.0175 48 O23 3d1- -0.0037 -0.0053 0.0285 -0.0119 -0.0089 0.0735 0.0615 0.0574 -0.0406 -0.0194 49 O23 3d0 0.0205 -0.0078 0.0053 0.0255 0.0366 0.0349 -0.0441 -0.0963 0.0745 0.0089 50 O23 3d1+ -0.0106 -0.0117 0.0384 -0.0114 0.0314 -0.0031 0.0657 0.0289 -0.0240 0.0222 51 O23 3d2+ 0.0046 -0.0141 0.0089 -0.0055 -0.0366 -0.0191 0.0529 -0.0907 0.0571 -0.0003 52 N12 1s -0.0154 0.0869 0.0304 -0.1270 0.0878 0.0180 -0.0116 -0.0230 0.0208 0.0023 53 N12 2px -0.0929 0.0343 -0.1067 0.4200 -0.2804 0.0480 -0.0787 0.2298 0.0466 -0.2303 54 N12 2px -1.0403 0.0929 0.0874 -0.4492 0.2885 0.3486 -0.2150 -0.2157 0.1483 0.1408 55 N12 2py -0.0073 0.0670 -0.1280 0.5036 -0.3877 -0.0553 0.0182 0.1929 -0.2031 0.0998 56 N12 2py 0.2747 -0.1404 0.3520 -1.1024 0.5507 0.2184 -0.1104 -0.1351 0.1590 -0.0472 57 N12 2pz -0.0132 0.1058 -0.1718 0.4756 -0.2842 -0.1821 0.0804 0.0465 -0.2313 -0.0117 58 N12 2pz 0.9279 0.5735 0.3365 -0.9168 0.5690 -0.0209 0.0349 -0.2059 0.1313 0.0037 59 N3 2py 0.0767 0.0103 0.0288 -0.1093 0.0499 -0.0631 0.0702 -0.0980 -0.1070 -0.1113 60 N3 2py 1.0437 -0.1317 0.1029 -0.1658 0.0287 -0.1957 0.1359 0.1120 -0.0696 0.0327 61 N45 1s -0.0725 -0.0423 -0.1442 -0.0113 0.0454 0.0286 0.0267 0.0022 0.0191 0.0005 62 N45 2px -0.0226 0.0274 0.4794 0.0740 -0.0599 -0.2417 -0.2104 0.4457 0.5063 0.9941 63 N45 2px 0.3873 0.1734 -0.5117 0.1141 0.5359 -0.0132 0.0876 -0.5269 -0.4515 -0.7606 64 N45 2py -0.0350 -0.0366 0.5577 0.0427 -0.1944 -0.3050 -0.2911 0.1172 -0.0454 -0.5476 65 N45 2py 0.5027 -0.1559 -1.2559 -0.0149 0.4006 0.0643 0.0839 -0.1731 0.2440 0.4321 66 N45 2pz 0.1203 0.0093 -0.5332 0.0357 0.2110 0.1116 0.3615 0.5920 0.4692 0.0431 67 N45 2pz 0.2742 0.5464 1.1267 0.0646 -0.1026 -0.1497 -0.1140 -0.4229 -0.6815 -0.0643 68 N6 2py -0.0038 -0.0332 -0.1329 -0.0404 -0.0448 0.0581 0.0296 -0.2749 -0.5883 0.5312 69 N6 2py -0.0966 -0.2098 -0.1835 -0.1056 -0.2634 0.0438 -0.0301 0.3309 0.6062 -0.3907 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2556 1.2670 1.2976 1.3084 1.3201 1.3236 1.3448 1.4180 1.4689 2.1943 1 FE1 2py 0.0024 -0.0003 -0.0079 -0.0094 0.0042 0.0034 0.0074 -0.0369 0.0165 -0.0439 2 FE1 2py 0.0186 -0.0025 -0.0605 -0.0716 0.0324 0.0259 0.0568 -0.2841 0.1266 -0.3481 3 FE1 2py -0.0074 0.0027 0.0598 0.0923 -0.0416 -0.0325 -0.0366 0.2411 -0.0732 0.4277 4 FE1 2py -0.1501 -0.0139 -0.2820 -0.4977 0.2312 0.2006 -0.0058 -0.8528 -0.9035 -0.9789 5 FE1 2py 0.1008 0.0281 0.2249 -0.2092 0.0172 -0.3020 -0.1357 -0.0684 0.1868 -0.2762 6 FE1 3d2- -0.0209 -0.0068 -0.2030 -0.1576 0.0077 -0.1322 0.1146 0.0345 -0.0185 -0.0226 7 FE1 3d2- 0.0152 0.0154 0.5038 0.4761 -0.0591 0.3130 -0.2855 0.1831 0.0858 0.1066 8 FE1 3d2- 0.4380 -0.0575 -1.0273 -0.0936 0.0026 0.3858 0.3964 -0.1553 0.5449 0.1783 9 FE1 3d1- -0.1470 -0.0072 -0.1378 -0.3313 0.1187 -0.0775 0.1692 0.0432 0.0668 -0.0566 10 FE1 3d1- 0.3112 0.0188 0.3562 0.9054 -0.3562 0.0837 -0.4011 0.2653 -0.1403 0.2468 11 FE1 3d1- -0.3138 0.0253 0.6635 -0.2457 0.1645 -0.3632 0.2399 0.2266 0.5924 0.2242 12 FE1 4f3- -0.0002 0.0102 0.0004 -0.0006 -0.0011 0.0006 0.0007 0.0002 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0045 0.0028 0.0013 0.0057 -0.0031 0.0128 0.0039 0.0092 14 FE1 4f1- 0.0009 0.0001 0.0015 0.0026 -0.0021 -0.0025 -0.0041 0.0098 -0.0088 0.0090 15 FE2 2py 0.0020 0.0001 -0.0099 -0.0053 0.0021 0.0028 0.0109 -0.0383 0.0172 0.1231 16 FE2 2py 0.0154 0.0010 -0.0769 -0.0411 0.0162 0.0220 0.0850 -0.2991 0.1347 0.9937 17 FE2 2py -0.0062 0.0000 0.0713 0.0270 -0.0168 -0.0425 -0.0832 0.2811 -0.1981 -1.2484 18 FE2 2py -0.0043 -0.0125 0.0706 0.1599 -0.0035 0.1839 0.0568 -0.0263 1.2507 1.2805 19 FE2 2py -0.2676 0.0009 -0.2555 -0.0286 -0.0629 -0.1608 0.1380 -0.1510 -0.0476 0.4031 20 FE2 3d2- -0.0091 0.0010 0.0058 -0.0135 -0.0025 -0.0578 0.0574 -0.0024 0.0515 0.0412 21 FE2 3d2- 0.0439 -0.0018 0.0144 0.0509 -0.0051 0.1413 -0.2162 0.1153 -0.2910 -0.0962 22 FE2 3d2- -0.0386 -0.0097 0.3277 -0.5079 0.3732 0.0701 0.4158 -0.3562 -0.0360 -0.4917 23 FE2 3d1- -0.0280 0.0014 0.0349 0.0097 -0.0194 -0.0650 -0.0199 0.0438 -0.0469 -0.0056 24 FE2 3d1- 0.0478 -0.0056 -0.1454 -0.0320 0.0671 0.2334 0.1150 -0.2834 0.3729 0.0200 25 FE2 3d1- -0.1610 0.0007 0.5029 -0.0131 0.1184 0.0132 0.0778 0.2523 0.6114 0.4336 26 FE2 4f3- -0.0004 0.0080 0.0000 0.0004 0.0008 0.0000 0.0001 0.0003 0.0003 -0.0002 27 FE2 4f2- 0.0018 0.0001 -0.0010 0.0023 -0.0025 -0.0053 0.0033 -0.0062 0.0173 0.0099 28 FE2 4f1- -0.0029 0.0000 0.0006 -0.0003 -0.0011 -0.0046 -0.0011 0.0123 -0.0090 -0.0043 29 H23 1s 0.1474 0.0109 -0.3780 -0.6805 0.2125 -0.2457 0.5142 -0.2890 0.2371 -0.1366 30 H23 1s -0.5441 -0.0461 0.3963 0.8931 -0.1540 0.9948 -0.9869 -1.3407 0.2794 -0.4860 31 O1 2py -0.0053 -0.6011 -0.0030 -0.2468 0.1942 0.6874 -0.0438 0.1858 0.0179 0.0115 32 O1 2py 0.0118 0.8108 0.0764 0.3891 -0.3332 -1.0825 0.0607 -0.2123 -0.0765 -0.0243 33 O1 2py -0.1858 -0.5724 0.1602 0.2603 0.0755 0.3049 -0.4721 0.4668 -0.2429 0.0061 34 O1 3d2- 0.0130 0.0114 0.0017 0.0447 -0.0264 -0.0563 -0.0083 -0.0060 -0.0187 -0.2187 35 O1 3d1- -0.0044 0.0026 0.0185 -0.0131 -0.0039 0.0136 -0.0004 -0.0050 -0.0210 -0.3437 36 O23 1s 0.0468 0.0144 0.0887 0.1067 -0.0833 -0.1494 -0.0602 0.0955 -0.0121 0.5106 37 O23 1s -0.1170 0.0138 -0.1618 -0.3597 0.0534 -0.2549 0.0234 0.3364 -0.1459 0.9237 38 O23 2px -0.0300 -0.9720 0.0915 0.0228 -0.4017 -0.7411 0.0911 0.4361 -0.2323 0.0934 39 O23 2px -0.0611 1.2757 -0.4479 -0.5042 0.7409 1.1939 0.0901 -1.0399 0.5813 -0.2761 40 O23 2px 0.0683 -1.0193 -0.0886 0.1678 0.1740 0.0577 0.1026 -0.5814 0.2486 -0.2184 41 O23 2py -0.0555 0.5627 -0.0708 -0.2298 0.2336 0.0449 0.0186 1.1554 -0.3688 0.1816 42 O23 2py -0.0888 -0.7669 -0.3393 -0.3655 -0.0411 -0.0505 0.3363 -2.2668 0.8618 -0.5195 43 O23 2py -0.2822 0.5120 0.1948 0.5437 -0.1226 0.9695 -0.6457 -0.0258 -0.0964 -0.3868 44 O23 2pz -0.1197 -0.0025 -0.0541 0.2374 -0.1092 -0.0482 0.2215 0.5291 1.2797 0.0103 45 O23 2pz 0.0622 -0.0041 -0.1661 -0.9130 0.3180 -0.1284 -0.2364 -0.9456 -2.4652 -0.4682 46 O23 2pz -0.6824 0.0309 0.8728 0.2948 0.1042 -0.0740 0.5343 0.3395 0.6801 -1.2040 47 O23 3d2- 0.0368 -0.0081 -0.0446 -0.0530 0.0019 -0.0212 0.0507 -0.1029 0.0345 -0.1752 48 O23 3d1- 0.0266 -0.0004 0.0576 0.0891 -0.0041 0.0413 -0.0309 0.0164 0.1694 -0.4709 49 O23 3d0 -0.0144 -0.0023 0.0472 0.0679 -0.0115 0.0625 -0.0749 0.0715 -0.0517 0.0595 50 O23 3d1+ 0.0215 0.0033 0.0207 0.0476 -0.0427 0.0226 -0.0100 0.0151 0.1199 0.1039 51 O23 3d2+ -0.0070 -0.0149 0.0349 0.0695 -0.0599 -0.0453 -0.0344 0.0519 -0.0420 -0.1443 52 N12 1s -0.0122 0.0000 -0.0111 0.0183 -0.0133 -0.0159 0.0081 0.0176 -0.0166 0.0020 53 N12 2px 0.1952 -0.1931 -0.7097 0.6984 0.6237 0.0072 -0.1632 0.0056 -0.0724 -0.0205 54 N12 2px -0.2435 0.2134 0.8434 -0.3904 -0.5403 -0.1529 0.0120 -0.0320 -0.2379 0.0012 55 N12 2py 0.1396 0.1063 0.0311 -0.4019 -0.5383 0.1652 -0.7789 -0.0580 0.1761 0.0092 56 N12 2py -0.0821 -0.1079 0.0742 0.7258 0.2819 -0.0576 0.6411 0.1487 -0.3105 -0.0055 57 N12 2pz -0.0364 0.0184 0.8569 0.1781 0.2593 0.1479 0.6690 -0.0989 -0.0975 -0.0036 58 N12 2pz 0.1168 -0.0291 -0.8536 0.0569 -0.2435 0.2142 -0.6732 -0.0006 -0.2204 -0.0477 59 N3 2py -0.0920 -0.0720 0.3407 -0.1836 0.6088 -0.3694 -0.4783 -0.0441 0.1722 0.0226 60 N3 2py 0.1611 0.0692 -0.4714 0.2228 -0.4766 0.4446 0.4857 0.1118 0.0325 -0.0048 61 N45 1s 0.0113 0.0007 0.0129 0.0122 -0.0074 -0.0084 -0.0112 0.0187 0.0009 -0.0016 62 N45 2px 0.0361 -0.0355 0.0983 0.0016 0.2383 -0.0117 -0.0439 0.0266 0.0125 0.0445 63 N45 2px 0.0386 0.0906 -0.1550 0.2140 -0.3796 -0.0592 -0.0864 0.1163 0.0647 0.1304 64 N45 2py -0.8702 0.0169 -0.0545 0.0385 -0.1246 0.1317 -0.0497 -0.1069 -0.0652 0.0662 65 N45 2py 0.8924 -0.0477 0.1491 0.0030 0.0937 -0.1679 -0.0593 0.2674 -0.0123 -0.0764 66 N45 2pz -0.7946 0.0013 0.1087 0.1508 -0.0528 0.0369 -0.1451 0.0088 -0.0118 -0.0577 67 N45 2pz 0.6371 0.0039 -0.3506 -0.1652 -0.0258 -0.1731 0.1703 -0.1740 -0.2688 -0.0864 68 N6 2py -0.4181 -0.0189 -0.1974 0.1623 0.0315 -0.0021 -0.0281 -0.0803 -0.0397 -0.0042 69 N6 2py 0.3723 0.0455 0.2831 -0.3195 0.0871 0.0460 0.0876 0.0383 -0.0676 -0.1541 Orbital 51 52 Energy 2.2416 2.2471 1 FE1 2py 0.0018 -0.0138 2 FE1 2py 0.0143 -0.1091 3 FE1 2py -0.0171 0.1320 4 FE1 2py -0.0754 0.2406 5 FE1 2py -0.0156 0.0474 6 FE1 3d2- -0.0025 0.0009 7 FE1 3d2- 0.0197 -0.0533 8 FE1 3d2- 0.0302 -0.1017 9 FE1 3d1- 0.0085 -0.0346 10 FE1 3d1- -0.0033 0.0171 11 FE1 3d1- 0.0719 -0.2835 12 FE1 4f3- -0.0078 -0.0019 13 FE1 4f2- 0.0027 -0.0096 14 FE1 4f1- 0.0016 -0.0065 15 FE2 2py 0.0109 -0.0423 16 FE2 2py 0.0880 -0.3422 17 FE2 2py -0.1080 0.4183 18 FE2 2py 0.0660 -0.2159 19 FE2 2py 0.0151 -0.0451 20 FE2 3d2- -0.0009 0.0019 21 FE2 3d2- 0.0099 -0.0385 22 FE2 3d2- 0.0011 -0.0117 23 FE2 3d1- -0.0047 0.0143 24 FE2 3d1- 0.0011 0.0142 25 FE2 3d1- 0.0008 0.0226 26 FE2 4f3- -0.0037 -0.0009 27 FE2 4f2- -0.0022 0.0093 28 FE2 4f1- 0.0016 -0.0074 29 H23 1s -0.0142 0.0738 30 H23 1s 0.0528 -0.2108 31 O1 2py 0.0080 0.0142 32 O1 2py 0.0106 -0.0551 33 O1 2py -0.1376 0.0707 34 O1 3d2- 0.6700 -0.2722 35 O1 3d1- 0.0041 0.0588 36 O23 1s -0.2690 1.0924 37 O23 1s -0.3778 1.5213 38 O23 2px 0.0401 -0.1012 39 O23 2px -0.0460 0.2173 40 O23 2px -0.1569 -0.2082 41 O23 2py 0.0276 -0.1626 42 O23 2py -0.0611 0.2704 43 O23 2py 0.1342 -0.0585 44 O23 2pz 0.0047 -0.0142 45 O23 2pz -0.0335 0.0965 46 O23 2pz -0.0341 0.0880 47 O23 3d2- -0.4071 -0.7809 48 O23 3d1- -0.0151 -0.0567 49 O23 3d0 0.1783 -0.7842 50 O23 3d1+ 0.0458 -0.0605 51 O23 3d2+ -0.9384 -0.3334 52 N12 1s 0.0003 -0.0011 53 N12 2px -0.0134 -0.0016 54 N12 2px 0.0364 0.0099 55 N12 2py 0.0140 -0.0276 56 N12 2py -0.0346 0.0517 57 N12 2pz 0.0084 -0.0372 58 N12 2pz -0.0387 0.1615 59 N3 2py -0.0034 -0.0172 60 N3 2py 0.0184 0.0321 61 N45 1s 0.0006 -0.0026 62 N45 2px -0.0087 -0.0223 63 N45 2px 0.0404 -0.0046 64 N45 2py 0.0187 -0.0419 65 N45 2py -0.0331 0.0376 66 N45 2pz -0.0132 0.0542 67 N45 2pz 0.0153 -0.0716 68 N6 2py -0.0067 -0.0079 69 N6 2py 0.0141 0.0396 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3390 u2udud duuu -0.424838 0.180488 3391 u2udud uduu 0.244797 0.059926 3392 u2uduu dduu -0.172896 0.029893 3395 u2udud uudu 0.346540 0.120090 3396 u2uduu dudu -0.245123 0.060085 3397 u2uduu uddu 0.190273 0.036204 3406 u2udud uuud -0.268638 0.072167 3407 u2uduu duud 0.190208 0.036179 3408 u2uduu udud -0.146991 0.021606 3410 u2uduu uudd -0.180337 0.032521 3962 u2uudd duuu -0.150413 0.022624 3963 u2uudd uduu 0.086667 0.007511 3964 u2uudu dduu -0.061122 0.003736 3967 u2uudd uudu 0.123117 0.015158 3968 u2uudu dudu -0.086960 0.007562 3969 u2uudu uddu 0.067497 0.004556 3978 u2uudd uuud -0.095440 0.009109 3979 u2uudu duud 0.067478 0.004553 3980 u2uudu udud -0.052143 0.002719 3982 u2uudu uudd -0.064343 0.004140 5525 ududu2 duuu 0.076127 0.005795 5529 ududu2 uudu -0.062023 0.003847 6897 u2uuud dduu -0.142324 0.020256 6899 u2uuud dudu -0.201779 0.040715 6900 u2uuud uddu 0.156627 0.024532 6901 u2uuuu dddu -0.127922 0.016364 6910 u2uuud duud 0.156558 0.024510 6911 u2uuud udud -0.120986 0.014638 6912 u2uuuu ddud 0.098976 0.009796 6915 u2uuud uudd -0.148526 0.022060 6916 u2uuuu dudd 0.121451 0.014750 6917 u2uuuu uddd -0.102837 0.010575 7625 uduuu2 dudu -0.050816 0.002582 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.23 0.80 Integral section 0.00 0.00 Orbital transfm. 11.16 14.46 3-part. density 891.28 892.79 Integral section 0.88 5.07 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .11E+09 .22E+08 CPU sec: 1488.1 1599.8 3088.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .16E+06 .25E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .33E+06 .10E+05 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .29E+09 .21E+09 CPU sec: 1802.1 1661.1 3463.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .36E+07 .13E+07 CPU sec: 3.1 2.2 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .49E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .49E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .11E+07 .94E+06 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 2.7 1.9 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3293.5 3263.4 6556.9 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917501 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000454-0.049944-0.003155-0.182941-0.138726-0.101014-0.200977-0.769674-1.445976 0.013686 2 0.000439-0.050236-0.003230-0.182583-0.139080-0.101394-0.201214-0.769996-1.447293 0.003500 3 0.000436-0.050210-0.003231-0.182609-0.139011-0.101397-0.201211-0.769926-1.447160 0.001035 4 0.000437-0.050185-0.003231-0.182645-0.139005-0.101403-0.201199-0.769910-1.447141 0.000415 5 0.000436-0.050185-0.003231-0.182645-0.139002-0.101403-0.201199-0.769907-1.447135 0.000639 6 0.000437-0.050188-0.003231-0.182640-0.139007-0.101402-0.201200-0.769913-1.447144 0.000320 7 0.000437-0.050188-0.003231-0.182641-0.139012-0.101403-0.201199-0.769916-1.447153 0.000026 8 0.000437-0.050188-0.003231-0.182641-0.139012-0.101403-0.201199-0.769916-1.447153 0.000002 9 0.000437-0.050188-0.003231-0.182641-0.139012-0.101403-0.201199-0.769916-1.447153 0.000003 10 0.000437-0.050189-0.003231-0.182641-0.139012-0.101403-0.201199-0.769916-1.447153 0.000001 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00020902 0.00022816 0.00043718 VJTIP 0.00003310 0.00002523 0.00005833 VJTIM -0.01484388 -0.03540297 -0.05024686 ATVX -0.00252623 -0.00070464 -0.00323087 AIVX -0.10397465 -0.07866591 -0.18264056 VJAIP -0.04116250 -0.03436813 -0.07553063 VJAIM -0.03435846 -0.02912276 -0.06348122 BVATP -0.01336449 -0.00513328 -0.01849777 BVATM -0.03262593 -0.05027890 -0.08290483 BJATP -0.06322831 -0.03185307 -0.09508137 BJATM -0.06937228 -0.03674551 -0.10611779 BJAIP -0.31422045 -0.18592740 -0.50014785 BJAIM -0.12566230 -0.14410620 -0.26976850 Summed: -0.81509737 -0.63205538 -1.44715274 Reference energy: -303.6029314329 E2 (Non-variational): -1.4471527411 Shift correction: -0.0255153986 E2 (Variational): -1.4726681396 Total energy: -305.0755995725 Residual norm: 0.0000000171 Reference weight: 0.73280 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1046334700 One Inactive Excited: -0.3834025496 Two Inactive Excited: -0.9591167215 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.26401282 0.00002228 0.00002731 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.25816825 -0.00000253 -0.00000773 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.25573730 0.00001109 0.00001294 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.21498513 0.00002206 0.00002172 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.20154787 -0.00000139 -0.00000027 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.19156179 -0.00000698 -0.00000897 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.19119578 0.00000464 0.00000694 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.16914531 0.00000021 0.00000208 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.16347857 -0.00000670 -0.00000598 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.15872671 0.00000640 0.00000331 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.15623840 0.00000240 0.00000158 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.15466481 0.00000096 0.00000171 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.15026904 0.00001064 0.00000876 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.14612902 0.00000866 0.00000594 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.14438096 -0.00000595 -0.00000811 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.14394010 -0.00000890 -0.00001084 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.13971292 -0.00001705 -0.00001396 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.13723966 -0.00001367 -0.00001088 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.13558040 0.00003370 0.00002664 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.13199920 0.00005980 0.00004568 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.13108225 0.00003352 0.00002127 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.12647838 0.00001962 0.00001713 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.12395932 0.00000656 0.00000704 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.12119705 0.00001837 0.00001397 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.11349657 -0.00001379 -0.00001028 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.11272543 -0.00000686 -0.00000369 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.11074804 0.00000199 0.00000140 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.10914989 0.00001436 0.00000927 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.10724415 -0.00000660 -0.00000449 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.10480755 -0.00001283 -0.00000821 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.10386728 -0.00000158 -0.00000044 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.10009714 0.00000357 0.00000239 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.09820616 -0.00000235 -0.00000071 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.09618143 0.00000519 0.00000327 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.09552458 0.00000219 -0.00000015 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.09333962 0.00000391 0.00000215 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.09081879 -0.00000429 -0.00000283 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.08705542 0.00001073 0.00000409 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.08449305 -0.00000143 -0.00000172 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.08370447 0.00000657 0.00000290 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.07970628 0.00002096 0.00001120 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.07873707 0.00000999 0.00000689 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.07708227 -0.00000214 -0.00000188 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.07524117 -0.00003417 -0.00001524 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.07482793 -0.00002394 -0.00001112 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.07360942 -0.00004571 -0.00002340 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.07177083 0.00001317 0.00000583 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.06950618 0.00008107 0.00003829 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.06743940 -0.00008476 -0.00003671 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.06498329 -0.00001798 -0.00000837 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.06181637 0.00002327 0.00001365 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.06154957 0.00012276 0.00005786 0.00000001 VJTU 1 Mu1.0053 In1.007 -0.06071966 0.00000673 0.00000174 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.05926967 -0.00000112 -0.00000318 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.05827536 0.00000278 0.00000121 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.05611145 0.00000566 0.00000067 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.05495040 0.00000509 0.00000128 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.05327018 0.00000444 0.00000006 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.05262474 0.00000004 0.00000073 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.05100725 0.00000999 0.00000440 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.05008984 0.00001313 0.00000392 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.04987248 -0.00002657 -0.00000609 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.04814141 -0.00004924 -0.00001443 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.04719265 0.00001360 0.00000344 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.04690622 -0.00001507 -0.00000503 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.04313470 0.00002475 0.00000762 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.04271951 0.00002113 0.00000532 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.04226877 0.00000993 0.00000152 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.03696559 -0.00002929 -0.00000808 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.03608981 0.00000980 0.00000323 0.00000000 VJTU 1 Mu1.0071 In1.007 -0.03449169 -0.00001658 -0.00000457 0.00000000 VJTU 1 Mu1.0072 In1.007 -0.03361405 -0.00000051 0.00000006 0.00000000 VJTU 1 Mu1.0073 In1.007 -0.02967911 -0.00002235 -0.00000329 0.00000000 VJTU 1 Mu1.0074 In1.007 -0.02853158 -0.00000358 0.00000028 0.00000000 VJTU 1 Mu1.0075 In1.007 -0.02562246 -0.00002008 -0.00000358 0.00000000 VJTU 1 Mu1.0076 In1.007 -0.02145755 0.00000833 0.00000087 0.00000000 VJTU 1 Mu1.0077 In1.007 -0.01931093 -0.00001067 -0.00000137 0.00000000 VJTU 1 Mu1.0078 In1.007 -0.01699660 0.00000522 0.00000006 0.00000000 VJTU 1 Mu1.0079 In1.007 -0.01559227 -0.00000958 -0.00000145 0.00000000 VJTU 1 Mu1.0080 In1.007 -0.01129365 -0.00000040 -0.00000011 0.00000000 VJTU 1 Mu1.0081 In1.007 -0.01085869 0.00000194 0.00000059 0.00000000 VJTU 1 Mu1.0082 In1.007 -0.00810829 0.00003856 0.00000190 0.00000000 VJTU 1 Mu1.0083 In1.007 -0.00592471 -0.00000296 0.00000000 0.00000000 VJTU 1 Mu1.0084 In1.007 -0.00549537 -0.00000709 -0.00000026 0.00000000 VJTU 1 Mu1.0085 In1.007 -0.00483221 -0.00001392 -0.00000044 0.00000000 VJTU 1 Mu1.0086 In1.007 -0.00292981 -0.00001254 -0.00000020 0.00000000 VJTU 1 Mu1.0087 In1.007 -0.00136971 -0.00005332 -0.00000052 0.00000000 VJTU 1 Mu1.0088 In1.007 -0.00025012 -0.00001699 -0.00000003 0.00000000 VJTU 1 Mu1.0089 In1.007 0.00234110 -0.00001845 0.00000034 0.00000000 VJTU 1 Mu1.0090 In1.007 0.00658759 0.00000051 -0.00000030 0.00000000 VJTU 1 Mu1.0091 In1.007 0.00843527 0.00000155 0.00000051 0.00000000 VJTU 1 Mu1.0092 In1.007 0.01090888 -0.00000576 0.00000115 0.00000000 VJTU 1 Mu1.0093 In1.007 0.01355969 0.00003137 -0.00000360 0.00000000 VJTU 1 Mu1.0094 In1.007 0.01468872 -0.00000131 0.00000046 0.00000000 VJTU 1 Mu1.0095 In1.007 0.01652380 -0.00000129 -0.00000021 0.00000000 VJTU 1 Mu1.0096 In1.007 0.01673817 -0.00003984 0.00000402 0.00000000 VJTU 1 Mu1.0097 In1.007 0.01759088 -0.00002926 0.00000483 0.00000000 VJTU 1 Mu1.0098 In1.007 0.01951093 -0.00000831 0.00000153 0.00000000 VJTU 1 Mu1.0099 In1.007 0.02103444 0.00001665 -0.00000329 0.00000000 VJTU 1 Mu1.0100 In1.007 0.02242179 0.00000069 0.00000009 0.00000000 VJTU 1 Mu1.0101 In1.007 0.02340191 0.00001279 -0.00000467 0.00000000 VJTU 1 Mu1.0102 In1.007 0.02624685 -0.00002869 0.00000645 0.00000000 VJTU 1 Mu1.0103 In1.007 0.03008076 0.00003662 -0.00001101 0.00000000 VJTU 1 Mu1.0104 In1.007 0.03117704 -0.00003152 0.00000956 0.00000000 VJTU 1 Mu1.0105 In1.007 0.03482586 -0.00001349 0.00000331 0.00000000 VJTU 1 Mu1.0106 In1.007 0.03645377 0.00002162 -0.00000448 0.00000000 VJTU 1 Mu1.0107 In1.007 0.04185902 -0.00002585 0.00000471 0.00000000 VJTU 1 Mu1.0108 In1.007 0.04915809 0.00002033 -0.00000762 0.00000000 VJTU 1 Mu1.0109 In1.007 0.05367463 0.00003534 -0.00001013 0.00000000 VJTU 1 Mu1.0110 In1.007 0.05551498 -0.00001787 0.00000657 0.00000000 VJTU 1 Mu1.0111 In1.007 0.06227367 -0.00001433 0.00000528 0.00000000 VJTU 1 Mu1.0112 In1.007 0.06348244 0.00006056 -0.00002708 0.00000000 VJTU 1 Mu1.0113 In1.007 0.06352320 0.00002412 -0.00000980 0.00000000 VJTU 1 Mu1.0114 In1.007 0.06498410 0.00002066 -0.00000730 0.00000000 VJTU 1 Mu1.0115 In1.007 0.06513372 0.00005553 -0.00002351 0.00000000 VJTU 1 Mu1.0116 In1.007 0.06626797 0.00003186 -0.00001347 0.00000000 VJTU 1 Mu1.0117 In1.007 0.06637171 -0.00001586 0.00000458 0.00000000 VJTU 1 Mu1.0118 In1.007 0.06795472 0.00001486 -0.00000880 0.00000000 VJTU 1 Mu1.0119 In1.007 0.07370254 0.00010908 -0.00004812 -0.00000001 VJTU 1 Mu1.0120 In1.007 0.08343618 0.00002615 -0.00001469 0.00000000 VJTU 1 Mu1.0121 In1.007 0.08484783 -0.00002008 0.00000830 0.00000000 VJTU 1 Mu1.0122 In1.007 0.09620792 -0.00000405 0.00000484 0.00000000 VJTU 1 Mu1.0123 In1.007 0.09883490 -0.00000402 0.00000261 0.00000000 VJTU 1 Mu1.0124 In1.007 0.10499937 -0.00001041 0.00000846 0.00000000 VJTU 1 Mu1.0125 In1.007 0.11116433 -0.00000111 0.00000138 0.00000000 VJTU 1 Mu1.0126 In1.007 0.11805452 -0.00000380 0.00000272 0.00000000 VJTU 1 Mu1.0127 In1.007 0.12003198 -0.00001235 0.00000760 0.00000000 VJTU 1 Mu1.0128 In1.007 0.12661906 -0.00002187 0.00001324 0.00000000 VJTU 1 Mu1.0129 In1.007 0.12684747 0.00003207 -0.00002858 0.00000000 VJTU 1 Mu1.0130 In1.007 0.13026294 -0.00002144 0.00001215 0.00000000 VJTU 1 Mu1.0131 In1.007 0.13833690 -0.00001527 0.00000675 0.00000000 VJTU 1 Mu1.0132 In1.007 0.15132471 -0.00000229 -0.00000046 0.00000000 VJTU 1 Mu1.0133 In1.007 0.15582204 0.00000089 -0.00000112 0.00000000 VJTU 1 Mu1.0134 In1.007 0.15991539 0.00000292 -0.00000237 0.00000000 VJTU 1 Mu1.0135 In1.007 0.16254892 -0.00000258 0.00000456 0.00000000 VJTU 1 Mu1.0136 In1.007 0.17206638 -0.00000293 0.00000321 0.00000000 VJTU 1 Mu1.0137 In1.007 0.17284226 0.00001542 -0.00001067 0.00000000 VJTU 1 Mu1.0138 In1.007 0.17673171 0.00000397 -0.00000133 0.00000000 VJTU 1 Mu1.0139 In1.007 0.17797485 0.00000073 0.00000003 0.00000000 VJTU 1 Mu1.0140 In1.007 0.18220101 0.00000161 -0.00000138 0.00000000 VJTU 1 Mu1.0141 In1.007 0.18763130 -0.00000885 0.00000583 0.00000000 VJTU 1 Mu1.0142 In1.007 0.18868905 -0.00002827 0.00002562 0.00000000 VJTU 1 Mu1.0143 In1.007 0.18968466 -0.00001532 0.00001256 0.00000000 VJTU 1 Mu1.0144 In1.007 0.19225906 -0.00001022 0.00001062 0.00000000 VJTU 1 Mu1.0145 In1.007 0.19432529 -0.00000213 0.00000301 0.00000000 VJTU 1 Mu1.0146 In1.007 0.19608929 -0.00003179 0.00002580 0.00000000 VJTU 1 Mu1.0147 In1.007 0.19870931 0.00001694 -0.00000940 0.00000000 VJTU 1 Mu1.0148 In1.007 0.20327074 0.00004096 -0.00004583 0.00000000 VJTU 1 Mu1.0149 In1.007 0.20507476 0.00007914 -0.00010127 -0.00000001 VJTU 1 Mu1.0150 In1.007 0.20574503 -0.00003766 0.00005775 0.00000000 VJTU 1 Mu1.0151 In1.007 0.20587878 0.00000613 -0.00001367 0.00000000 VJTU 1 Mu1.0152 In1.007 0.20693129 -0.00001782 0.00000913 0.00000000 VJTU 1 Mu1.0153 In1.007 0.20710695 0.00011092 -0.00012433 -0.00000001 VJTU 1 Mu1.0154 In1.007 0.20842854 -0.00001805 0.00000155 0.00000000 VJTU 1 Mu1.0155 In1.007 0.20921009 -0.00000156 0.00001697 0.00000000 VJTU 1 Mu1.0156 In1.007 0.21105793 0.00004667 -0.00004577 0.00000000 VJTU 1 Mu1.0157 In1.007 0.21185926 0.00000917 -0.00001684 0.00000000 VJTU 1 Mu1.0158 In1.007 0.21379787 0.00000211 0.00000626 0.00000000 VJTU 1 Mu1.0159 In1.007 0.21643425 0.00001192 -0.00001922 0.00000000 VJTU 1 Mu1.0160 In1.007 0.21738688 0.00000404 -0.00000846 0.00000000 VJTU 1 Mu1.0161 In1.007 0.22070597 -0.00001444 0.00002290 0.00000000 VJTU 1 Mu1.0162 In1.007 0.22131385 -0.00002333 0.00002508 0.00000000 VJTU 1 Mu1.0163 In1.007 0.22269938 0.00000398 -0.00001018 0.00000000 VJTU 1 Mu1.0164 In1.007 0.22327496 -0.00001196 0.00001233 0.00000000 VJTU 1 Mu1.0165 In1.007 0.22444583 -0.00000506 0.00000482 0.00000000 VJTU 1 Mu1.0166 In1.007 0.22637490 0.00001180 -0.00000914 0.00000000 VJTU 1 Mu1.0167 In1.007 0.23069576 -0.00004096 0.00005335 0.00000000 VJTU 1 Mu1.0168 In1.007 0.23154466 -0.00000525 0.00001078 0.00000000 VJTU 1 Mu1.0169 In1.007 0.23395821 0.00001404 -0.00001496 0.00000000 VJTU 1 Mu1.0170 In1.007 0.23684729 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0.00003065 0.00000006 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.008 0.00944010 0.00004180 0.00000272 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.008 0.01476422 0.00000407 -0.00000361 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.008 0.07715862 -0.00002205 0.00001918 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.008 0.27260728 -0.00001451 0.00002438 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.008 0.28279735 0.00001995 -0.00001935 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.009 -0.64137610 -0.00001696 -0.00000396 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.009 -0.62870358 -0.00002491 -0.00001950 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.009 -0.61607483 0.00000876 0.00000293 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.009 -0.59606170 0.00001435 0.00002059 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.009 -0.55603800 -0.00005577 -0.00005885 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.009 -0.55398701 -0.00008451 -0.00005572 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.009 -0.54866288 0.00001052 0.00001107 0.00000000 VJTIP 2 Mu2.0008 In2.004 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0.00000000 VJTIP 2 Mu2.0021 In2.004 In1.009 -0.11139551 0.00043950 0.00030105 0.00000013 VJTIP 2 Mu2.0022 In2.004 In1.009 -0.09578284 -0.00144335 -0.00083886 0.00000121 VJTIP 2 Mu2.0023 In2.004 In1.009 -0.09425758 -0.00119065 -0.00067425 0.00000080 VJTIP 2 Mu2.0024 In2.004 In1.009 -0.08165613 -0.00049405 -0.00025282 0.00000012 VJTIP 2 Mu2.0001 In2.004 In1.010 -0.70506632 -0.00001985 -0.00005923 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.010 -0.69239380 -0.00002159 -0.00003838 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.010 -0.67976505 0.00000960 0.00002422 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.010 -0.65975192 0.00004509 0.00006962 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.010 -0.61972822 -0.00004625 -0.00007807 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.010 -0.61767723 -0.00004677 -0.00011220 0.00000001 VJTIP 2 Mu2.0007 In2.004 In1.010 -0.61235310 0.00000335 0.00001260 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.010 -0.54995871 0.00001240 -0.00000299 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.010 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0.00000000 VJTIP 2 Mu2.0018 In2.004 In1.017 -0.41521720 -0.00056964 -0.00081495 0.00000046 VJTIP 2 Mu2.0019 In2.004 In1.017 -0.40550915 0.00054843 0.00075982 0.00000042 VJTIP 2 Mu2.0020 In2.004 In1.017 -0.40192448 0.00002713 0.00005676 0.00000000 VJTIP 2 Mu2.0021 In2.004 In1.017 -0.37154483 0.00010594 0.00017371 0.00000002 VJTIP 2 Mu2.0022 In2.004 In1.017 -0.35593216 -0.00009743 -0.00045164 0.00000004 VJTIP 2 Mu2.0023 In2.004 In1.017 -0.35440690 -0.00001719 0.00002138 0.00000000 VJTIP 2 Mu2.0024 In2.004 In1.017 -0.34180544 -0.00000778 -0.00006908 0.00000000 VJTIP 2 Mu2.0001 In2.005 In1.007 -0.12254761 -0.00000607 -0.00000207 0.00000000 VJTIP 2 Mu2.0002 In2.005 In1.007 -0.10987509 -0.00000662 -0.00000383 0.00000000 VJTIP 2 Mu2.0003 In2.005 In1.007 -0.09724634 -0.00001398 -0.00000654 0.00000000 VJTIP 2 Mu2.0004 In2.005 In1.007 -0.07723322 -0.00001459 -0.00000665 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.007 -0.03720952 0.00000037 0.00000372 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.007 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0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.012 -0.47584229 -0.00008080 -0.00012441 0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.012 -0.47320659 -0.00024315 -0.00028175 0.00000007 VJTIP 2 Mu2.0014 In2.006 In1.012 -0.45520337 0.00014804 0.00019101 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.012 -0.44009061 -0.00002939 -0.00002860 0.00000000 VJTIP 2 Mu2.0016 In2.006 In1.012 -0.42637641 0.00017646 0.00023076 0.00000004 VJTIP 2 Mu2.0017 In2.006 In1.012 -0.42597888 -0.00007894 -0.00012120 0.00000001 VJTIP 2 Mu2.0018 In2.006 In1.012 -0.41600950 -0.00037550 -0.00051008 0.00000019 VJTIP 2 Mu2.0019 In2.006 In1.012 -0.40630145 -0.00027790 -0.00042988 0.00000012 VJTIP 2 Mu2.0020 In2.006 In1.012 -0.40271678 0.00003387 -0.00002780 0.00000000 VJTIP 2 Mu2.0021 In2.006 In1.012 -0.37233713 -0.00003977 -0.00009584 0.00000000 VJTIP 2 Mu2.0022 In2.006 In1.012 -0.35672445 0.00013807 0.00021436 0.00000003 VJTIP 2 Mu2.0023 In2.006 In1.012 -0.35519920 0.00027468 0.00058972 0.00000016 VJTIP 2 Mu2.0024 In2.006 In1.012 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0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.94519687 0.00000053 0.00000425 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.92518375 -0.00001969 -0.00005580 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.88516005 0.00007446 0.00007135 0.00000001 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.88310905 0.00002443 0.00000337 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.87778493 0.00003438 0.00008718 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.81539053 -0.00003361 -0.00005766 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 -0.61994187 0.00006740 0.00006907 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 -0.60975180 0.00005346 0.00006283 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.54424808 0.00030803 0.00041620 0.00000013 VJTIP 2 Mu2.0012 In2.006 In1.015 -0.54402273 0.00020768 0.00028598 0.00000006 VJTIP 2 Mu2.0013 In2.006 In1.015 -0.54138702 -0.00058513 -0.00078455 0.00000046 VJTIP 2 Mu2.0014 In2.006 In1.015 -0.52338380 -0.00023051 -0.00030736 0.00000007 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.50827104 0.00006830 0.00010782 0.00000001 VJTIP 2 Mu2.0016 In2.006 In1.015 -0.49455684 0.00124608 0.00173938 0.00000217 VJTIP 2 Mu2.0017 In2.006 In1.015 -0.49415931 -0.00020795 -0.00033212 0.00000007 VJTIP 2 Mu2.0018 In2.006 In1.015 -0.48418993 0.00028688 0.00030109 0.00000009 VJTIP 2 Mu2.0019 In2.006 In1.015 -0.47448188 -0.00125928 -0.00200175 0.00000252 VJTIP 2 Mu2.0020 In2.006 In1.015 -0.47089721 -0.00010300 0.00003309 0.00000000 VJTIP 2 Mu2.0021 In2.006 In1.015 -0.44051756 -0.00015126 -0.00017102 0.00000003 VJTIP 2 Mu2.0022 In2.006 In1.015 -0.42490489 0.00050815 0.00053249 0.00000027 VJTIP 2 Mu2.0023 In2.006 In1.015 -0.42337963 -0.00027631 -0.00045752 0.00000013 VJTIP 2 Mu2.0024 In2.006 In1.015 -0.41077817 -0.00013462 -0.00024185 0.00000003 VJTIP 2 Mu2.0001 In2.006 In1.016 -1.00234006 0.00003818 0.00002048 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.98966754 0.00004876 0.00004888 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.97703879 0.00003138 0.00001640 0.00000000 VJTIP 2 Mu2.0004 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VJTIP 2 Mu2.0004 In2.008 In1.007 -0.19868416 -0.00003497 -0.00004146 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.007 -0.15866046 0.00001686 0.00001800 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.007 -0.15660947 0.00000771 0.00001204 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.007 -0.15128534 -0.00001124 -0.00001176 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.007 -0.08889095 -0.00000150 -0.00000082 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.007 0.10655771 0.00001440 -0.00000875 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.007 0.11674778 0.00000299 -0.00000206 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.007 0.18225151 0.00010164 -0.00010663 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.007 0.18247686 -0.00004277 0.00004527 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.007 0.18511257 0.00000250 0.00000186 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.007 0.20311578 -0.00007228 0.00007324 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.007 0.21822854 0.00010369 -0.00012004 -0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.007 0.23194274 0.00004955 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Mu2.0021 In2.008 In1.008 0.26839094 -0.00008386 0.00015897 -0.00000001 VJTIP 2 Mu2.0022 In2.008 In1.008 0.28400361 0.00012074 -0.00016972 -0.00000002 VJTIP 2 Mu2.0023 In2.008 In1.008 0.28552887 0.00021625 -0.00034121 -0.00000007 VJTIP 2 Mu2.0024 In2.008 In1.008 0.29813032 0.00005404 -0.00008482 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.82501675 -0.00001409 -0.00002056 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.81234423 -0.00000293 -0.00001416 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.79971548 0.00002961 0.00004467 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.77970236 0.00004575 0.00004982 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.73967866 -0.00002160 -0.00001701 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.73762766 -0.00001694 -0.00002054 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.009 -0.73230354 0.00000652 -0.00000937 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 -0.66990914 0.00000211 -0.00000058 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.009 -0.47446048 0.00000209 0.00004956 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.009 -0.46427041 -0.00000828 -0.00002439 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.009 -0.39876669 -0.00002411 -0.00001302 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.009 -0.39854133 -0.00011780 -0.00017291 0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.009 -0.39590563 -0.00003684 -0.00003967 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.009 -0.37790241 0.00008289 0.00011567 0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.009 -0.36278965 -0.00006907 -0.00006473 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.009 -0.34907545 -0.00000365 0.00003202 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.009 -0.34867792 -0.00035987 -0.00043858 0.00000016 VJTIP 2 Mu2.0018 In2.008 In1.009 -0.33870854 0.00010923 0.00022327 0.00000002 VJTIP 2 Mu2.0019 In2.008 In1.009 -0.32900049 0.00007077 0.00010758 0.00000001 VJTIP 2 Mu2.0020 In2.008 In1.009 -0.32541582 -0.00056442 -0.00076230 0.00000043 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.29503617 0.00002253 -0.00000237 0.00000000 VJTIP 2 Mu2.0022 In2.008 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0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.46245691 0.00010122 0.00013710 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.46223156 0.00013032 0.00021849 0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.45959585 0.00003760 0.00008407 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.44159263 -0.00021356 -0.00027490 0.00000006 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.42647987 0.00006810 0.00009402 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.41276567 0.00032569 0.00032038 0.00000010 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.41236814 0.00021692 0.00036596 0.00000008 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.40239876 0.00023349 0.00025209 0.00000006 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.39269071 0.00057260 0.00081735 0.00000047 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.38910604 0.00039236 0.00052865 0.00000021 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.35872639 0.00001541 -0.00000721 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.34311372 -0.00014628 -0.00021009 0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34158846 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0.00014226 -0.00000003 VJTIM 1 Mu1.0004 In1.009 In1.008 0.12989133 0.00051739 -0.00040006 -0.00000021 VJTIM 1 Mu1.0005 In1.009 In1.008 0.13854698 0.00013438 -0.00011768 -0.00000002 VJTIM 1 Mu1.0006 In1.009 In1.008 0.14138531 0.00015883 -0.00013711 -0.00000002 VJTIM 1 Mu1.0007 In1.009 In1.008 0.15308247 -0.00058712 0.00052310 -0.00000031 VJTIM 1 Mu1.0001 In1.010 In1.007 0.01055132 -0.00013499 0.00000801 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 0.03630057 -0.00014412 0.00002959 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.07108421 0.00012289 -0.00004947 -0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.007 0.08379220 -0.00030205 0.00013790 -0.00000004 VJTIM 1 Mu1.0005 In1.010 In1.007 0.09244785 -0.00008086 0.00005120 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.007 0.09528617 -0.00003654 0.00003048 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.007 0.10698333 0.00033635 -0.00019775 -0.00000007 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.00703977 -0.00002123 0.00000020 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 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0.06717865 0.00013045 -0.00006242 -0.00000001 VJTIM 1 Mu1.0006 In1.011 In1.008 0.07001697 0.00008121 -0.00003809 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.008 0.08171413 -0.00045643 0.00024012 -0.00000011 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.57814499 0.00010045 0.00010090 0.00000001 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.55239574 0.00010545 0.00010536 0.00000001 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.51761210 -0.00012626 -0.00011712 0.00000001 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.50490411 0.00034675 0.00035319 0.00000012 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.49624846 -0.00019233 -0.00020979 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.009 -0.49341014 0.00031301 0.00034658 0.00000011 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.48171298 -0.00043698 -0.00045491 0.00000020 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.23190941 0.00000814 0.00000745 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.22494283 -0.00001964 0.00001441 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.22446912 -0.00001307 0.00001489 0.00000000 VJTIM 1 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1 Mu1.0002 In1.012 In1.010 -0.67986153 0.00003916 0.00003112 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.64507789 -0.00009730 -0.00014641 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.63236990 0.00042188 0.00059793 0.00000025 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.62371425 0.00019892 0.00022542 0.00000004 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.62087593 0.00366997 0.00366202 0.00001344 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.60917877 -0.00032406 -0.00052240 0.00000017 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.35937520 -0.00006759 -0.00005555 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.35240862 0.00001670 0.00000994 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.35193491 -0.00002141 -0.00002631 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.34694335 0.00005352 0.00005957 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.30406529 0.00002177 0.00001180 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.30331678 -0.00002252 -0.00003167 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.30305439 -0.00001562 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1 Mu1.0019 In1.012 In1.011 -0.24004178 -0.00013396 -0.00013078 0.00000002 VJTIM 1 Mu1.0020 In1.012 In1.011 0.02896697 0.00013871 -0.00002236 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.011 0.02980160 0.00012300 -0.00001992 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.08534704 0.00001664 0.00000762 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.05959780 0.00002898 0.00000913 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.02481415 -0.00002496 -0.00000409 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.007 -0.01210617 0.00000598 0.00000110 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.007 -0.00345051 0.00027277 0.00000542 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 -0.00061219 -0.00019729 -0.00000062 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.007 0.01108497 0.00002269 -0.00000114 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.007 0.26088853 0.00002101 -0.00002010 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.26785512 -0.00003025 0.00003671 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.26832882 -0.00001717 0.00002229 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.27332038 -0.00002037 0.00001892 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.10293813 -0.00001441 -0.00000656 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.07718889 -0.00001145 -0.00000504 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 -0.04240524 -0.00020295 -0.00004617 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.008 -0.02969726 0.00047989 0.00007633 0.00000004 VJTIM 1 Mu1.0005 In1.013 In1.008 -0.02104160 0.00006696 0.00000304 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.008 -0.01820328 -0.00004723 -0.00000882 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 -0.00650612 -0.00056662 -0.00001997 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.008 0.24329745 0.00009685 -0.00007548 -0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.008 0.25026403 0.00010313 -0.00009220 -0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.008 0.25073773 -0.00008720 0.00008435 -0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.008 0.25572929 -0.00012148 0.00009962 -0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.008 0.29860736 0.00024081 -0.00025018 -0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.008 0.29935587 -0.00003757 0.00004899 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.008 0.29961825 -0.00011686 0.00011350 -0.00000001 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.66636524 -0.00001418 -0.00000114 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.64061599 -0.00002615 -0.00001450 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.60583235 0.00005685 0.00008751 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.59312436 -0.00009572 -0.00010699 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.58446871 -0.00062904 -0.00064405 0.00000041 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.58163039 0.00043153 0.00041672 0.00000018 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.56993323 0.00003912 0.00006065 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.32012966 0.00000834 -0.00000119 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.31316308 -0.00000853 0.00003388 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.31268937 -0.00001224 0.00002691 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.30769781 0.00000832 0.00002492 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.26481975 -0.00001869 -0.00002870 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.26407124 0.00004747 0.00006337 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.26380885 0.00006916 0.00009647 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.25740242 0.00001516 0.00001640 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.24356268 -0.00017130 -0.00020494 0.00000004 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24155208 -0.00022703 -0.00028333 0.00000006 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.19445354 0.00106115 0.00103187 0.00000109 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19311812 -0.00103138 -0.00099750 0.00000103 VJTIM 1 Mu1.0020 In1.013 In1.009 0.07589063 -0.00025003 0.00011592 -0.00000003 VJTIM 1 Mu1.0021 In1.013 In1.009 0.07672526 0.00018633 -0.00008052 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.73005546 -0.00039911 -0.00038500 0.00000015 VJTIM 1 Mu1.0002 In1.013 In1.010 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1 Mu1.0015 In1.013 In1.010 -0.32109264 0.00003594 0.00003091 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.30725290 -0.00022083 -0.00030144 0.00000007 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.30524230 0.00019082 0.00028523 0.00000005 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.25814376 0.00105565 0.00115716 0.00000122 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.25680834 0.00060795 0.00068984 0.00000042 VJTIM 1 Mu1.0020 In1.013 In1.010 0.01220040 -0.00023646 0.00001879 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 0.01303504 0.00059618 -0.00004348 -0.00000003 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.73773358 -0.00010539 -0.00008719 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.71198433 -0.00012291 -0.00010383 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.67720069 0.00015961 0.00016650 0.00000003 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.66449270 -0.00034667 -0.00034793 0.00000012 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.65583705 -0.00025089 -0.00027543 0.00000007 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.65299872 0.00019305 0.00020329 0.00000004 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.64130156 0.00037323 0.00038170 0.00000014 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.39149800 0.00000799 0.00000305 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.38453141 -0.00003834 -0.00001080 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.38405771 -0.00001962 0.00001901 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.37906615 0.00000284 0.00001044 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.33618808 -0.00002164 -0.00003790 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.33543957 0.00004490 0.00005180 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.33517719 0.00010864 0.00012220 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.32877076 0.00002065 0.00001926 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.31493101 -0.00027562 -0.00030765 0.00000008 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.31292041 -0.00025647 -0.00027426 0.00000007 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.26582187 0.00063500 0.00071539 0.00000045 VJTIM 1 Mu1.0019 In1.013 In1.011 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In1.007 0.29698864 0.00010748 -0.00011980 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.12956527 -0.00000491 0.00001264 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.10381602 0.00002004 0.00002397 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.06903238 0.00010801 0.00005449 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.05632439 -0.00035719 -0.00013872 0.00000005 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.04766874 -0.00000399 -0.00000318 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.04483042 -0.00078675 -0.00020167 0.00000016 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.03313326 0.00042553 0.00009637 0.00000004 VJTIM 1 Mu1.0008 In1.014 In1.008 0.21667031 -0.00009034 0.00011853 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.008 0.22363689 -0.00003780 0.00002007 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.22411060 0.00009537 -0.00009136 -0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.008 0.22910216 0.00008262 -0.00011470 -0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.008 0.27198022 -0.00014220 0.00021682 -0.00000003 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0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.35438859 -0.00007709 -0.00002417 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.35412621 0.00001469 0.00006918 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.34771977 0.00003553 0.00006242 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.33388003 -0.00022767 -0.00028907 0.00000007 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.33186943 -0.00025355 -0.00034514 0.00000009 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.28477089 0.00108094 0.00123138 0.00000133 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.28343548 -0.00171741 -0.00160951 0.00000276 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.01442673 -0.00234644 -0.00018897 0.00000044 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.01359210 0.00042666 0.00003061 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.76436071 0.00012317 0.00011948 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.73861146 0.00012524 0.00012496 0.00000002 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.70382782 0.00048198 0.00048033 0.00000023 VJTIM 1 Mu1.0004 In1.014 In1.011 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VJTIM 1 Mu1.0017 In1.014 In1.011 -0.33954755 0.00015022 0.00016780 0.00000003 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.29244901 0.00046220 0.00053175 0.00000025 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29111359 0.00038913 0.00049038 0.00000019 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.02210485 0.00006412 0.00000831 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.02127021 0.00006017 0.00000738 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.82813628 -0.00005875 -0.00005015 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.80238703 -0.00005875 -0.00005205 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.76760339 0.00018219 0.00020103 0.00000004 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.75489540 -0.00049205 -0.00051136 0.00000025 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.74623975 0.00001296 0.00001212 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.74340143 -0.00108962 -0.00093000 0.00000101 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.73170427 0.00050966 0.00056090 0.00000029 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.48190070 0.00015570 0.00014435 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47493412 -0.00002765 -0.00004381 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47446041 -0.00001150 -0.00003112 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.46946886 -0.00011950 -0.00012940 0.00000002 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.42659079 -0.00008344 -0.00006720 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42584228 -0.00001789 0.00000762 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42557989 0.00002572 0.00005993 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.41917346 0.00000281 0.00000707 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40533372 -0.00011479 -0.00012566 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40332312 -0.00035446 -0.00053902 0.00000019 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35622458 0.00010304 0.00013486 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35488916 -0.00016177 -0.00044924 0.00000007 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.08588041 -0.00059147 -0.00029622 0.00000018 VJTIM 1 Mu1.0021 In1.014 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0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.45028696 0.00004822 0.00005943 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.45002457 -0.00011542 -0.00012284 0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.44361814 -0.00002589 -0.00003199 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42977840 0.00015770 0.00017730 0.00000003 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42776780 -0.00008427 -0.00006597 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.38066926 -0.00045469 -0.00056499 0.00000026 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37933384 -0.00017479 -0.00020972 0.00000004 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.11032510 0.00007412 0.00003615 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.10949046 -0.00029805 -0.00017048 0.00000005 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.12908279 -0.00027645 -0.00017434 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.10333355 -0.00027097 -0.00014561 0.00000004 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.06854991 0.00008264 0.00003093 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 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Mu1.0017 In1.015 In1.007 0.29573037 -0.00013335 0.00013441 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.14667388 -0.00001675 0.00003778 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.12092464 -0.00000847 0.00004068 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.08614099 -0.00006257 -0.00004248 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.07343301 0.00009812 0.00004922 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.06477735 -0.00035842 -0.00012928 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.06193903 -0.00123703 -0.00047598 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.05024187 -0.00016164 -0.00005533 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.008 0.19956169 0.00002904 -0.00007941 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.20652828 -0.00004236 0.00003266 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.20700198 -0.00000982 0.00000682 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.21199354 0.00001514 0.00004327 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25487161 0.00001145 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In1.011 -0.70822845 0.00019971 0.00017930 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.69957280 -0.00004531 -0.00003621 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.69673448 0.00052708 0.00051521 0.00000027 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.68503731 -0.00023449 -0.00020222 0.00000005 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43523375 -0.00007904 -0.00005156 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.42826717 0.00019109 0.00022621 0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.42779346 -0.00020816 -0.00022512 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.42280190 0.00003284 -0.00000931 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.37992383 0.00023446 0.00028835 0.00000007 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.37917532 0.00031443 0.00034531 0.00000011 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.37891294 -0.00030480 -0.00034756 0.00000011 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.37250651 0.00004762 0.00005903 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.35866676 -0.00007044 -0.00007025 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.35665617 -0.00002744 -0.00006543 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.30955762 0.00016039 0.00018694 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.30822221 0.00005425 0.00002935 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.03921346 0.00061734 0.00013582 0.00000008 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.03837883 0.00060048 0.00012735 0.00000008 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.84524489 0.00004617 -0.00001514 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.81949565 0.00008586 0.00001529 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.78471201 -0.00016343 -0.00017406 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.77200402 0.00016424 0.00017389 0.00000003 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.76334836 -0.00014427 -0.00009910 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.76051004 -0.00605210 -0.00539534 0.00003265 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74881288 -0.00045701 -0.00047589 0.00000022 VJTIM 1 Mu1.0008 In1.015 In1.012 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0.00015709 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46739557 0.00017920 0.00017826 0.00000003 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46713319 -0.00016471 -0.00019649 0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.46072676 0.00001987 0.00002505 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44688701 0.00054883 0.00061135 0.00000034 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44487641 -0.00036564 -0.00039524 0.00000014 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39777787 0.00037797 0.00043135 0.00000016 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39644246 0.00029621 0.00032635 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.12743371 0.00048885 0.00034622 0.00000017 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.12659908 0.00050315 0.00032036 0.00000016 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.89631671 -0.00004461 -0.00014976 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.87056746 -0.00001335 -0.00014897 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.83578382 -0.00016935 -0.00016133 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.014 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1 Mu1.0017 In1.015 In1.014 -0.47150355 0.00002263 0.00027445 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.42440501 0.00039202 0.00045025 0.00000018 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.42306960 -0.00028151 -0.00025532 0.00000007 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.15406085 0.00128468 0.00102302 0.00000131 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.15322621 0.00063566 0.00046384 0.00000029 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.16092471 0.00002794 0.00001759 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.13517546 0.00003635 0.00001985 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.10039182 0.00005572 0.00003028 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.08768383 -0.00018853 -0.00008613 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.07902818 0.00018901 0.00008005 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.07618986 -0.00019103 -0.00008020 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.06449270 0.00025365 0.00009293 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.007 0.18531087 -0.00002221 0.00001670 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.19227745 -0.00003341 0.00003122 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.19275116 -0.00002372 0.00002409 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.19774271 0.00001336 -0.00001090 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.24062078 -0.00016895 0.00017667 -0.00000003 VJTIM 1 Mu1.0013 In1.016 In1.007 0.24136929 -0.00001954 0.00000158 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.24163168 -0.00011226 0.00009219 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.007 0.24803811 -0.00005800 0.00006361 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.26187785 0.00014192 -0.00013257 -0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.007 0.26388845 0.00038259 -0.00036990 -0.00000014 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.17851580 0.00006535 0.00004916 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.15276655 0.00006464 0.00003980 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.11798291 -0.00032113 -0.00020996 0.00000007 VJTIM 1 Mu1.0004 In1.016 In1.008 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0.00007733 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.38327548 0.00002219 0.00003713 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.34039741 0.00000598 0.00005106 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.33964890 -0.00004385 -0.00003410 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.33938652 0.00006411 0.00009784 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.33298008 0.00001732 0.00003305 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.31914034 -0.00020374 -0.00024394 0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.31712974 -0.00059893 -0.00065984 0.00000040 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.27003120 0.00102494 0.00119689 0.00000123 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26869579 -0.00139930 -0.00160925 0.00000225 VJTIM 1 Mu1.0020 In1.016 In1.009 0.00031296 -0.00060906 0.00000097 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 0.00114760 0.00019891 -0.00000150 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.80563312 -0.00086152 -0.00075550 0.00000065 VJTIM 1 Mu1.0002 In1.016 In1.010 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1 Mu1.0015 In1.016 In1.010 -0.39667030 0.00006172 0.00008176 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.38283056 -0.00030398 -0.00036339 0.00000011 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.38081996 0.00038438 0.00045304 0.00000017 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.33372142 0.00098356 0.00119587 0.00000118 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.33238601 0.00100997 0.00101158 0.00000102 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.06337726 0.00050128 0.00015745 0.00000008 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.06254263 0.00029139 0.00009530 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.81331124 -0.00024345 -0.00020477 0.00000005 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.78756199 -0.00026229 -0.00022480 0.00000006 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.75277835 0.00010671 0.00010099 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.74007036 -0.00021941 -0.00020510 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.73141471 -0.00015921 -0.00016441 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.72857639 0.00002575 0.00004774 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.71687923 0.00022640 0.00021882 0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.46707566 0.00004518 0.00004178 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.46010908 -0.00003535 -0.00001517 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.45963538 0.00004273 0.00006699 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.45464382 -0.00003650 -0.00002810 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.41176575 0.00001751 0.00005259 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.41101724 -0.00003450 -0.00007460 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.41075485 0.00007450 0.00006478 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.40434842 0.00002937 0.00004027 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.39050868 -0.00015934 -0.00018527 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.38849808 -0.00017568 -0.00020206 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.34139954 0.00041535 0.00050075 0.00000021 VJTIM 1 Mu1.0019 In1.016 In1.011 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1 Mu1.0011 In1.016 In1.012 -0.51841939 -0.00010482 -0.00005300 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.47554132 0.00001083 0.00001249 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.47479281 -0.00008868 -0.00014572 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.47453042 0.00004230 0.00006766 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.46812399 0.00002087 0.00002481 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.45428425 -0.00018121 -0.00021142 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.45227365 0.00022060 0.00024372 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.40517511 0.00009599 0.00011917 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.40383969 -0.00007877 0.00014172 -0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.13483094 0.00009935 0.00007565 0.00000001 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.13399631 -0.00011142 -0.00007940 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.90153149 -0.00019525 -0.00015002 0.00000003 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.87578224 -0.00019720 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In1.013 -0.49256867 -0.00000107 0.00000866 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.47872893 0.00018339 0.00018695 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.47671833 0.00041357 0.00038152 0.00000016 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.42961979 -0.00049557 -0.00062836 0.00000031 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.42828437 0.00034900 0.00045413 0.00000016 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.15927563 -0.00011628 -0.00009046 0.00000001 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.15844099 0.00005432 0.00002277 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.92815862 -0.00066658 -0.00048965 0.00000033 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.90240938 -0.00070321 -0.00052469 0.00000037 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.86762574 -0.00088547 -0.00077248 0.00000068 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.85491775 0.00241408 0.00206097 0.00000498 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.84626209 0.00034540 0.00026133 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.84342377 0.00090997 0.00073913 0.00000067 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.83172661 -0.00271878 -0.00236540 0.00000643 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.58192305 0.00036484 0.00037585 0.00000014 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.57495646 -0.00002459 -0.00003027 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.57448276 -0.00000274 -0.00001113 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.56949120 -0.00040151 -0.00043845 0.00000018 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.52661313 -0.00000390 0.00019774 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.52586462 -0.00013973 -0.00020219 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.52560224 0.00011311 0.00011312 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.51919580 0.00005300 0.00009196 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.50535606 0.00008134 0.00006198 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.50334546 -0.00024663 -0.00021925 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.45624692 -0.00005873 -0.00008268 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.45491151 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In1.007 0.22305505 0.00002056 -0.00003328 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23689479 0.00015666 -0.00014158 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.007 0.23890539 -0.00007915 0.00006974 -0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28600393 -0.00013931 0.00015714 -0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.007 0.28733934 0.00010103 -0.00010964 -0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.20349886 -0.00002431 0.00001656 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.17774961 -0.00001823 0.00001978 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.14296597 -0.00001064 -0.00000576 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.13025798 -0.00002072 -0.00002933 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.12160233 -0.00013584 -0.00008820 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.11876401 -0.00076923 -0.00052579 0.00000040 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.10706685 -0.00001779 0.00000365 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.14273672 0.00004058 -0.00002402 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.14970330 -0.00000039 -0.00000486 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.15017700 0.00002010 -0.00001419 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.15516856 -0.00004239 0.00003145 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.19804663 0.00009196 -0.00000588 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.19879514 -0.00006644 0.00001852 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.008 0.19905753 0.00006776 -0.00005662 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.20546396 -0.00001229 0.00003959 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21930370 0.00014208 -0.00012737 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22131430 -0.00002067 0.00002041 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.008 0.26841284 -0.00012566 0.00013495 -0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26974826 -0.00013351 0.00010822 -0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.76692597 0.00081212 0.00069282 0.00000056 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.74117672 0.00084964 0.00073784 0.00000063 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.70639308 0.00009257 0.00010056 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.69368509 -0.00032061 -0.00032476 0.00000010 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.68502944 0.00027040 0.00024514 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.68219111 0.00026635 0.00024523 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.67049395 0.00033739 0.00034147 0.00000012 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.42069039 -0.00002029 -0.00002825 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.41372381 0.00004640 0.00004845 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41325010 -0.00005117 -0.00004861 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.40825854 0.00002041 0.00001073 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.36538047 0.00003270 -0.00007990 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36463196 0.00022615 0.00028778 0.00000007 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36436958 -0.00013310 -0.00015152 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35796315 0.00004371 0.00001739 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.34412340 -0.00039937 -0.00040581 0.00000016 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.34211280 0.00023021 0.00021967 0.00000005 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29501426 0.00018125 0.00023362 0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.29367885 -0.00025968 -0.00031998 0.00000008 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.02467010 0.00021497 0.00001364 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.02383547 0.00032873 0.00003144 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.83061619 0.00006980 -0.00000260 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.80486694 0.00006513 0.00000220 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.77008330 0.00000349 -0.00001253 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.75737531 0.00017451 0.00020381 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.74871966 0.00036416 0.00033769 0.00000012 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.74588134 0.00374335 0.00350244 0.00001311 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.73418418 -0.00003638 -0.00014161 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.48438061 -0.00004416 -0.00002262 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.47741403 0.00002544 0.00001564 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.47694032 -0.00001978 -0.00003254 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.47194876 0.00008290 0.00004867 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.42907070 0.00003673 0.00019195 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.42832218 -0.00009954 -0.00014178 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.42805980 -0.00013841 -0.00014705 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.42165337 0.00006254 0.00005568 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.40781363 -0.00034189 -0.00035285 0.00000012 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.40580303 -0.00007070 -0.00005522 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.35870448 0.00019086 0.00024057 0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.010 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Mu1.0011 In1.017 In1.011 -0.47962688 0.00005531 0.00005510 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.43674881 -0.00000253 -0.00008658 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.43600030 0.00013871 0.00018215 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43573792 -0.00011898 -0.00013957 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.42933148 -0.00001216 -0.00003010 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41549174 -0.00005139 -0.00005821 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.41348114 -0.00002058 -0.00002452 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36638260 0.00012552 0.00015443 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36504719 0.00001803 0.00007267 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.09603844 0.00021442 0.00008607 0.00000002 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.09520380 0.00017559 0.00006396 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.90206987 0.00001235 -0.00001146 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.87632062 0.00003118 0.00000918 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.84153698 -0.00003256 -0.00002090 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.82882899 -0.00006619 -0.00007843 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.82017334 -0.00007269 -0.00005300 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.81733502 -0.00344503 -0.00295311 0.00001017 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.80563786 -0.00001856 0.00005695 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.55583429 0.00002318 0.00001158 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.54886771 0.00003266 0.00001274 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54839401 -0.00000345 -0.00001507 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.54340245 0.00000460 -0.00001375 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.50052438 0.00011299 0.00011599 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.49977587 0.00002013 0.00003643 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49951349 -0.00000780 -0.00000859 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.49310705 0.00001458 0.00001031 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.47926731 -0.00007339 -0.00008272 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47725671 0.00011716 0.00010708 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.43015817 0.00000872 0.00001739 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.42882276 0.00068663 0.00027717 0.00000019 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.15981401 -0.00049234 -0.00041111 0.00000020 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.15897937 -0.00001892 -0.00001544 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.92651455 0.00074264 0.00056471 0.00000042 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.90076531 0.00079140 0.00060677 0.00000048 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.86598166 0.00003416 0.00002120 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.85327368 -0.00024419 -0.00018386 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.84461802 -0.00052375 -0.00041384 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.84177970 -0.00084978 -0.00069748 0.00000059 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.83008254 0.00024341 0.00018881 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.58027897 -0.00017122 -0.00015101 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.57331239 0.00017337 0.00014066 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.57283869 -0.00013962 -0.00010363 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.56784713 0.00013728 0.00011831 0.00000002 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.52496906 0.00004556 -0.00002861 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.52422055 0.00003236 0.00005477 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.52395817 -0.00009119 -0.00010714 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.51755173 -0.00005679 -0.00006363 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50371199 0.00045463 0.00042488 0.00000019 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50170139 -0.00021859 -0.00019998 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.45460285 0.00004708 0.00003663 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45326744 0.00031984 0.00035639 0.00000011 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.18425869 0.00060502 0.00051997 0.00000031 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.18342405 -0.00005474 -0.00003478 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.95314169 -0.00001563 -0.00006934 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.92739244 -0.00000511 -0.00005793 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.89260880 -0.00007982 -0.00005952 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.87990081 0.00006872 0.00001492 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.87124516 -0.00041753 -0.00034350 0.00000014 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.86840684 -0.00260717 -0.00223530 0.00000583 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.85670968 -0.00024528 -0.00012227 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.60690611 -0.00041628 -0.00031835 0.00000013 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.59993953 0.00012519 0.00012487 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.59946582 0.00007191 0.00012907 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.59447427 0.00033391 0.00028475 0.00000010 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.55159620 0.00048975 0.00054921 0.00000027 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.55084769 -0.00005290 -0.00011692 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.55058530 -0.00012292 -0.00013881 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.54417887 0.00003556 0.00002777 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.53033913 0.00028237 0.00025160 0.00000007 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.52832853 0.00005840 0.00003784 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.48122999 0.00013086 0.00014586 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.47989457 -0.00054569 -0.00096723 0.00000053 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.21088582 0.00138312 0.00118643 0.00000164 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.21005119 0.00011112 0.00004207 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.97025030 0.00003164 0.00006151 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.94450106 0.00003140 0.00010148 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.90971742 0.00001927 0.00003083 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.89700943 -0.00001819 -0.00000758 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.88835377 0.00019587 0.00016100 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.88551545 0.00154922 0.00128370 0.00000199 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.87381829 0.00008354 0.00005210 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.62401473 0.00047248 0.00038089 0.00000018 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.61704814 -0.00016238 -0.00011850 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.61657444 -0.00009818 -0.00015939 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.61158288 -0.00028103 -0.00029441 0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.56870481 -0.00011636 -0.00011196 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.56795630 -0.00003965 0.00019511 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.56769392 0.00006660 0.00009554 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 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VJTIM 1 Mu1.0007 In1.017 In1.016 -0.90566021 0.00047462 0.00036021 0.00000017 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.65585664 -0.00009540 -0.00009468 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.64889006 0.00021045 0.00016290 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.64841635 -0.00026356 -0.00020407 0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.64342479 0.00005776 0.00004469 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.60054673 0.00014606 -0.00011434 -0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.59979822 0.00008871 0.00024024 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.59953583 -0.00013534 -0.00015455 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.59312940 -0.00003402 -0.00006581 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.57928966 0.00025112 0.00022460 0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.57727906 -0.00017285 -0.00015303 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.53018052 0.00012189 0.00013416 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.52884510 0.00039199 0.00046609 0.00000018 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.25983635 0.00022394 0.00027953 0.00000006 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.25900172 0.00013058 0.00016309 0.00000002 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.00739456 0.00000551 0.00000015 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.01835469 0.00000772 -0.00000062 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.05313833 -0.00002599 0.00000594 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.06584632 0.00007397 -0.00002856 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 0.07450197 0.00040271 -0.00017990 -0.00000007 VJTIM 1 Mu1.0006 In2.004 In2.003 0.07734030 -0.00003516 0.00001398 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.08903746 -0.00008753 0.00004331 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.06958426 -0.00000970 -0.00000309 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.04383502 -0.00000731 -0.00000155 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.00905138 0.00003135 0.00000207 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.00365661 -0.00008196 0.00000161 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.01231227 -0.00049396 0.00003704 -0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.003 0.01515059 0.00006115 -0.00000473 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.02684775 0.00009352 -0.00001373 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.27665131 -0.00002376 0.00002226 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.28361790 -0.00001218 0.00001608 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.28409160 0.00001379 -0.00000927 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.28908316 0.00003165 -0.00002931 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.69312005 0.00011044 0.00010675 0.00000001 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.66737081 0.00011680 0.00011724 0.00000001 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.63258716 -0.00004969 -0.00005706 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.61987918 0.00013764 0.00013314 0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.61122352 0.00352675 0.00356478 0.00001257 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.60838520 0.00017770 0.00019394 0.00000003 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.59668804 -0.00015124 -0.00015531 0.00000002 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.34688448 -0.00003552 -0.00003042 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.33991789 0.00001077 0.00002217 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.33944419 -0.00001760 -0.00001590 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.33445263 0.00003518 0.00002796 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.29157456 0.00007506 0.00007225 0.00000001 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.29082605 -0.00001155 0.00001895 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.29056367 0.00000840 0.00002967 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.28415723 0.00001032 0.00000341 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27031749 0.00000034 0.00006060 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.26830689 0.00009460 0.00009963 0.00000001 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.22120835 -0.00002424 0.00019601 0.00000000 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.21987294 -0.00006618 -0.00006263 0.00000000 VJTIM 1 Mu1.0020 In2.005 In2.004 0.04913581 0.00012386 -0.00003221 0.00000000 VJTIM 1 Mu1.0021 In2.005 In2.004 0.04997045 0.00045623 -0.00015260 -0.00000007 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.13319226 -0.00002338 -0.00001548 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.10744302 -0.00000867 -0.00000395 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.07265938 -0.00014125 -0.00005651 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.05995139 0.00027607 0.00008515 0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.05129573 0.00088450 0.00026628 0.00000024 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.04845741 -0.00001545 -0.00000109 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.03676025 -0.00028225 -0.00005387 0.00000002 VJTIM 1 Mu1.0008 In2.006 In2.003 0.21304331 0.00009347 -0.00007788 -0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.003 0.22000990 0.00013419 -0.00012317 -0.00000002 VJTIM 1 Mu1.0010 In2.006 In2.003 0.22048360 -0.00004617 0.00002137 0.00000000 VJTIM 1 Mu1.0011 In2.006 In2.003 0.22547516 -0.00011592 0.00009601 -0.00000001 VJTIM 1 Mu1.0012 In2.006 In2.003 0.26835323 0.00026699 -0.00025797 -0.00000007 VJTIM 1 Mu1.0013 In2.006 In2.003 0.26910174 -0.00019932 0.00019474 -0.00000004 VJTIM 1 Mu1.0014 In2.006 In2.003 0.26936412 -0.00024303 0.00025330 -0.00000006 VJTIM 1 Mu1.0015 In2.006 In2.003 0.27577056 0.00000827 0.00000281 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.003 0.28961030 0.00060711 -0.00066570 -0.00000040 VJTIM 1 Mu1.0017 In2.006 In2.003 0.29162090 0.00032561 -0.00034488 -0.00000011 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.75672805 -0.00003545 -0.00002827 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.73097881 -0.00005355 -0.00005690 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.69619516 0.00047858 0.00045438 0.00000022 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.68348718 -0.00118761 -0.00108881 0.00000129 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.67483152 -0.00565902 -0.00543540 0.00003076 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.67199320 0.00027373 0.00022562 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.66029604 0.00127916 0.00118807 0.00000152 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.41049248 0.00010243 0.00008923 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.40352589 -0.00003015 -0.00005761 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.40305219 -0.00000651 0.00000596 0.00000000 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.39806063 -0.00010177 -0.00008413 0.00000001 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.35518256 -0.00019310 -0.00023453 0.00000005 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.35443405 0.00016584 0.00021254 0.00000004 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.35417167 -0.00014678 -0.00002388 0.00000000 VJTIM 1 Mu1.0015 In2.006 In2.004 -0.34776523 0.00001808 0.00001986 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.004 -0.33392549 -0.00022074 -0.00031141 0.00000007 VJTIM 1 Mu1.0017 In2.006 In2.004 -0.33191489 -0.00033254 -0.00042569 0.00000014 VJTIM 1 Mu1.0018 In2.006 In2.004 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1 Mu1.0010 In2.006 In2.005 -0.46524190 0.00003861 0.00005700 0.00000000 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.46025034 -0.00004597 -0.00005330 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.005 -0.41737227 -0.00005025 -0.00005091 0.00000000 VJTIM 1 Mu1.0013 In2.006 In2.005 -0.41662376 -0.00001861 -0.00003909 0.00000000 VJTIM 1 Mu1.0014 In2.006 In2.005 -0.41636138 0.00004624 0.00000674 0.00000000 VJTIM 1 Mu1.0015 In2.006 In2.005 -0.40995494 -0.00003891 -0.00004576 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.005 -0.39611520 0.00030964 0.00049495 0.00000015 VJTIM 1 Mu1.0017 In2.006 In2.005 -0.39410460 0.00020162 0.00025355 0.00000005 VJTIM 1 Mu1.0018 In2.006 In2.005 -0.34700606 -0.00016330 -0.00045507 0.00000007 VJTIM 1 Mu1.0019 In2.006 In2.005 -0.34567065 0.00011531 0.00014597 0.00000002 VJTIM 1 Mu1.0020 In2.006 In2.005 -0.07666190 -0.00008676 -0.00003556 0.00000000 VJTIM 1 Mu1.0021 In2.006 In2.005 -0.07582726 -0.00069972 -0.00031317 0.00000022 VJTIM 1 Mu1.0001 In2.007 In2.003 -0.14481639 -0.00007416 -0.00004809 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.003 -0.11906715 -0.00006508 -0.00003686 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.08428351 -0.00000452 0.00000352 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.07157552 -0.00000416 -0.00000157 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.003 -0.06291986 -0.00114759 -0.00043814 0.00000050 VJTIM 1 Mu1.0006 In2.007 In2.003 -0.06008154 -0.00029721 -0.00009626 0.00000003 VJTIM 1 Mu1.0007 In2.007 In2.003 -0.04838438 -0.00000517 0.00000020 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.003 0.20141918 -0.00001329 0.00000698 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.003 0.20838577 0.00002429 -0.00002078 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.003 0.20885947 0.00004295 -0.00004400 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.003 0.21385103 0.00001858 -0.00001352 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.003 0.25672910 0.00000491 -0.00000230 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.003 0.25747761 -0.00022722 0.00021892 -0.00000005 VJTIM 1 Mu1.0014 In2.007 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VJTIM 1 Mu1.0010 In2.007 In2.004 -0.41467632 -0.00005520 -0.00007231 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.004 -0.40968476 0.00013396 0.00013468 0.00000002 VJTIM 1 Mu1.0012 In2.007 In2.004 -0.36680669 0.00012141 0.00012159 0.00000001 VJTIM 1 Mu1.0013 In2.007 In2.004 -0.36605818 0.00034678 0.00039768 0.00000014 VJTIM 1 Mu1.0014 In2.007 In2.004 -0.36579580 0.00021298 0.00033468 0.00000007 VJTIM 1 Mu1.0015 In2.007 In2.004 -0.35938936 -0.00002744 -0.00004959 0.00000000 VJTIM 1 Mu1.0016 In2.007 In2.004 -0.34554962 0.00008683 0.00032922 0.00000003 VJTIM 1 Mu1.0017 In2.007 In2.004 -0.34353902 0.00029583 0.00035617 0.00000011 VJTIM 1 Mu1.0018 In2.007 In2.004 -0.29644048 0.00016444 -0.00004491 -0.00000001 VJTIM 1 Mu1.0019 In2.007 In2.004 -0.29510507 -0.00008490 -0.00009755 0.00000001 VJTIM 1 Mu1.0020 In2.007 In2.004 -0.02609632 0.00046551 0.00006759 0.00000003 VJTIM 1 Mu1.0021 In2.007 In2.004 -0.02526169 0.00373855 0.00053929 0.00000202 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.83054189 0.00002505 0.00004239 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.80479265 0.00002826 0.00004931 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.77000900 -0.00003078 -0.00007926 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.75730102 0.00012226 0.00012146 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.74864536 0.00554286 0.00499141 0.00002767 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.74580704 0.00005894 0.00004144 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.73410988 -0.00012417 -0.00014947 0.00000002 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.48430632 0.00005515 0.00004913 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.47733973 0.00009881 0.00010890 0.00000001 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.47686603 0.00007351 0.00006588 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.47187447 -0.00006264 -0.00006064 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.005 -0.42899640 -0.00004331 -0.00003948 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.42824789 -0.00001853 -0.00003159 0.00000000 VJTIM 1 Mu1.0014 In2.007 In2.005 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0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.74133012 0.00024480 0.00023299 0.00000006 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.73267447 0.00382248 0.00359114 0.00001373 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.72983615 0.00030032 0.00027970 0.00000008 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.71813899 -0.00026597 -0.00025835 0.00000007 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.46833542 -0.00010701 -0.00008293 0.00000001 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.46136884 0.00000177 0.00002091 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.004 -0.46089513 -0.00003168 -0.00003155 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.004 -0.45590358 0.00011304 0.00008600 0.00000001 VJTIM 1 Mu1.0012 In2.008 In2.004 -0.41302551 0.00014281 0.00017190 0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.004 -0.41227700 0.00005994 0.00007212 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.004 -0.41201461 0.00013823 0.00009569 0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.004 -0.40560818 -0.00000803 -0.00000203 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.004 -0.39176844 0.00016548 0.00019189 0.00000003 VJTIM 1 Mu1.0017 In2.008 In2.004 -0.38975784 0.00025210 0.00025486 0.00000006 VJTIM 1 Mu1.0018 In2.008 In2.004 -0.34265930 -0.00009099 0.00031045 -0.00000003 VJTIM 1 Mu1.0019 In2.008 In2.004 -0.34132388 0.00002545 0.00003973 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.004 -0.07231514 0.00027213 0.00010025 0.00000003 VJTIM 1 Mu1.0021 In2.008 In2.004 -0.07148050 -0.00019054 -0.00002772 0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.87676071 0.00004671 0.00005177 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.85101146 0.00005082 0.00005513 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.81622782 -0.00001335 -0.00000668 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.80351983 0.00003435 0.00004924 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.79486418 0.00321526 0.00281532 0.00000905 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.79202586 0.00003842 0.00003232 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.78032870 -0.00003451 -0.00004682 0.00000000 VJTIM 1 Mu1.0008 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0.00000000 VJTIM 1 Mu1.0021 In2.008 In2.005 -0.13367021 0.00048054 0.00035799 0.00000017 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.94036871 0.00015406 0.00009038 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.91461946 0.00015007 0.00008932 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.87983582 -0.00001831 -0.00002059 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.86712783 0.00000837 -0.00001775 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.85847218 -0.00281320 -0.00243182 0.00000684 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.85563386 -0.00046616 -0.00038135 0.00000018 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.84393670 -0.00002697 0.00000732 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.59413313 -0.00019661 -0.00014259 0.00000003 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.58716655 -0.00015781 -0.00020887 0.00000003 VJTIM 1 Mu1.0010 In2.008 In2.006 -0.58669284 -0.00015515 -0.00014891 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.006 -0.58170129 0.00020087 0.00014130 0.00000003 VJTIM 1 Mu1.0012 In2.008 In2.006 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0.14320317 0.00000379 -0.00000100 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.15016976 0.00007635 -0.00005621 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.15064346 -0.00007936 0.00005863 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.15563502 -0.00002269 0.00001214 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.19851309 0.00014629 -0.00012320 -0.00000002 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19926160 0.00036909 -0.00031150 -0.00000011 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19952398 -0.00030326 0.00025512 -0.00000008 VJTIM 1 Mu1.0015 In2.009 In2.003 0.20593041 0.00002058 -0.00001769 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.003 0.21977016 -0.00030650 0.00027377 -0.00000008 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22178076 0.00025916 -0.00023094 -0.00000006 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26887930 -0.00002686 0.00002604 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27021471 -0.00003840 0.00003796 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.82656819 -0.00056488 -0.00041145 0.00000023 VJTIM 1 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0.00061982 0.00000034 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.41760538 -0.00006106 -0.00006257 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.40376563 0.00075148 0.00078281 0.00000059 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.40175503 -0.00065118 -0.00069005 0.00000045 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.35465649 0.00009214 0.00007531 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.004 -0.35332108 0.00011155 0.00011529 0.00000001 VJTIM 1 Mu1.0020 In2.009 In2.004 -0.08431233 -0.00093113 -0.00040442 0.00000038 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.08347770 -0.00104532 -0.00045867 0.00000048 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.88875790 0.00015719 0.00008952 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.86300866 0.00016220 0.00010130 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.82822501 0.00001061 0.00000111 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.81551703 -0.00003915 -0.00003091 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.80686137 -0.00027348 -0.00022651 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.80402305 0.00019932 0.00018570 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.79232589 0.00004512 0.00003582 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.54252233 -0.00009096 -0.00006931 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.53555574 0.00010603 0.00007393 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.53508204 -0.00012114 -0.00008743 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.53009048 0.00010923 0.00008284 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.48721241 0.00002970 0.00003364 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.48646390 0.00005835 0.00006623 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.48620152 -0.00005367 -0.00005986 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.47979508 0.00000885 0.00001145 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.46595534 -0.00014747 -0.00017983 0.00000003 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46394474 0.00012312 0.00013404 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.41684620 0.00002821 0.00001163 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.41551079 -0.00001495 -0.00001541 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.14650204 0.00009836 0.00006999 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.14566740 0.00009613 0.00006547 0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.95236590 -0.00104742 -0.00067326 0.00000071 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.92661666 -0.00103993 -0.00068011 0.00000071 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.89183301 0.00006022 0.00004698 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.87912503 0.00011003 0.00009340 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.87046937 0.00215683 0.00170044 0.00000367 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.86763105 0.00180226 0.00139934 0.00000252 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.85593389 0.00000204 -0.00000782 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.60613033 0.00055924 0.00048684 0.00000027 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.59916374 -0.00047929 -0.00049311 0.00000024 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.59869004 0.00065158 0.00065185 0.00000042 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.59369848 -0.00059135 -0.00052539 0.00000031 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.55082041 -0.00037548 -0.00039024 0.00000015 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.55007190 -0.00055794 -0.00062928 0.00000035 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.54980952 0.00056253 0.00060248 0.00000034 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.54340308 -0.00001733 -0.00001770 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52956334 -0.00096972 -0.00098601 0.00000096 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52755274 0.00084840 0.00087130 0.00000074 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.48045420 -0.00010484 -0.00007452 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47911879 -0.00017241 -0.00017328 0.00000003 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.21011004 -0.00092009 -0.00083422 0.00000077 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.20927540 -0.00114963 -0.00103072 0.00000118 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.96399003 -0.00021304 -0.00013250 0.00000003 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.93824079 -0.00021163 -0.00013785 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.90345715 0.00001053 0.00000760 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.89074916 -0.00000847 -0.00000492 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.88209350 -0.00015283 -0.00011619 0.00000002 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.87925518 -0.00019523 -0.00015282 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.86755802 0.00001190 0.00000685 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.61775446 0.00010957 0.00009145 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.61078787 -0.00014909 -0.00011094 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.61031417 0.00018554 0.00014326 0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.60532261 -0.00012030 -0.00011209 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.56244454 -0.00010212 -0.00010082 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.56169603 -0.00015803 -0.00016646 0.00000003 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.56143365 0.00015146 0.00014287 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.55502721 -0.00001864 -0.00001865 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.54118747 0.00012679 0.00013047 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.53917687 -0.00010306 -0.00010548 0.00000001 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.49207833 -0.00000698 0.00000091 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49074292 0.00001040 0.00001107 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.22173417 -0.00026147 -0.00023718 0.00000006 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.22089954 -0.00050463 -0.00045833 0.00000023 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.01020885 0.00008492 0.00006096 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.98445960 0.00009121 0.00007203 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.94967596 -0.00000689 -0.00000650 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.93696797 -0.00002029 -0.00001666 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.92831232 -0.00045192 -0.00034143 0.00000015 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.92547400 -0.00036276 -0.00026963 0.00000010 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.91377684 0.00000330 0.00000348 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.66397327 -0.00002954 -0.00003165 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.65700669 0.00013744 0.00007858 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.65653298 -0.00016787 -0.00010804 0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.65154143 0.00004229 0.00005415 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.60866336 -0.00004691 -0.00004578 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.60791485 -0.00012888 -0.00012702 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.60765246 0.00010278 0.00011598 0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.60124603 -0.00000868 -0.00000786 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58740629 0.00021207 0.00019795 0.00000004 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.58539569 -0.00018113 -0.00017377 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53829715 0.00003426 0.00002176 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53696173 0.00003119 0.00003037 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.26795299 -0.00008108 -0.00008596 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.26711835 0.00009509 0.00008424 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.004 4.19469254 0.13664861 -0.03270188 -0.00446867 VJTIM 2 Mu2.0006 In2.001 In1.004 4.19640440 -0.13173564 0.03151652 -0.00415185 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16609782 -0.11552940 0.02791887 -0.00322545 VJTIM 2 Mu2.0023 In2.002 In1.005 4.21542945 -0.13987244 0.03339656 -0.00467126 VJTIM 2 Mu2.0022 In2.002 In1.006 4.21383307 -0.13265304 0.03172660 -0.00420863 VJTIM 2 Mu2.0001 In2.003 In1.009 0.05492394 0.00012163 -0.00003872 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 0.06780593 -0.00000832 0.00000308 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.07984558 0.00012290 -0.00005666 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.12413105 0.00050404 -0.00037411 -0.00000019 VJTIM 2 Mu2.0005 In2.003 In1.009 0.13714110 -0.00009887 0.00008439 -0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.009 0.13885296 -0.00014767 0.00012310 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.009 0.14901672 0.00053685 -0.00045508 -0.00000024 VJTIM 2 Mu2.0008 In2.003 In1.009 0.20818667 0.00011232 -0.00011964 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.00876628 -0.00001774 -0.00000125 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.00411571 0.00001974 -0.00000075 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.01615536 -0.00001444 0.00000200 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.06044083 -0.00002422 0.00001794 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.07345088 -0.00064791 0.00029378 -0.00000019 VJTIM 2 Mu2.0006 In2.003 In1.010 0.07516274 0.00033084 -0.00015863 -0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.010 0.08532650 -0.00000734 0.00001406 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14449645 -0.00184430 0.00151489 -0.00000279 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.01644440 0.00008600 0.00000897 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.00356241 -0.00000499 -0.00000011 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.00847725 0.00009480 -0.00000506 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.05276272 0.00041935 -0.00014034 -0.00000006 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06577276 -0.00022894 0.00009797 -0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06748462 -0.00010367 0.00004981 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.011 0.07764839 0.00042288 -0.00020363 -0.00000009 VJTIM 2 Mu2.0008 In2.003 In1.011 0.13681833 -0.00022761 0.00017739 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.08021997 0.00001461 0.00000629 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.06733797 0.00004983 0.00002098 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.05529832 0.00000990 0.00000265 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.01101285 0.00012099 0.00000694 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.00199719 -0.00042433 0.00000567 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.012 0.00370906 -0.00010274 0.00000142 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.01387282 0.00014859 -0.00001104 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.07304276 0.00225172 -0.00100523 -0.00000226 VJTIM 2 Mu2.0009 In2.003 In1.012 0.26594136 0.00003701 -0.00003262 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.27264633 0.00002047 -0.00002387 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27331439 0.00008431 -0.00008528 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.27915450 -0.00004927 0.00004631 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.10466465 -0.00002329 -0.00000812 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.09178266 -0.00001036 -0.00000703 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.07974300 -0.00001846 -0.00000485 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.03545753 0.00059098 0.00011594 0.00000007 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.02244749 -0.00000049 0.00000669 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.02073562 -0.00007229 -0.00000463 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.01057186 0.00058350 0.00003378 0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.013 0.04859808 0.00012465 -0.00003747 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.013 0.24149668 0.00010485 -0.00009168 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.013 0.24820165 -0.00013618 0.00012538 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.013 0.24886971 0.00011522 -0.00010324 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.013 0.25470982 -0.00011919 0.00010904 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.29090644 -0.00022911 0.00025525 -0.00000006 VJTIM 2 Mu2.0014 In2.003 In1.013 0.29673342 -0.00011226 0.00010873 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.013 0.29819969 0.00008315 -0.00007955 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.13129178 -0.00005594 -0.00003889 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.11840979 -0.00010730 -0.00007576 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.10637014 -0.00004359 -0.00002589 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.06208467 0.00014461 0.00003461 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.04907462 -0.00056002 -0.00015213 0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.04736276 -0.00037069 -0.00011320 0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.03719900 0.00014543 0.00002171 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.02197095 0.00161340 -0.00022317 -0.00000036 VJTIM 2 Mu2.0009 In2.003 In1.014 0.21486955 0.00011261 -0.00009152 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.014 0.22157452 -0.00011310 0.00009143 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.014 0.22224258 0.00011731 -0.00009739 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.014 0.22808268 -0.00013099 0.00011389 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.26427931 -0.00038842 0.00038601 -0.00000015 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27010628 -0.00008948 0.00009366 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.014 0.27157256 0.00009930 -0.00010531 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.014 0.27774293 0.00032611 -0.00029525 -0.00000010 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29090580 -0.00015546 0.00018348 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.29328537 0.00020197 -0.00021127 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.14840040 0.00010284 0.00007251 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.13551841 -0.00005878 -0.00003472 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.12347875 0.00008796 0.00005399 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.07919329 0.00006551 0.00003616 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.06618324 -0.00182484 -0.00069709 0.00000127 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.06447138 0.00033234 0.00011376 0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.05430762 0.00010908 0.00003858 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.00486233 -0.00055111 0.00001662 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.015 0.19776093 -0.00001480 0.00001573 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.20446590 0.00017044 -0.00015841 -0.00000003 VJTIM 2 Mu2.0011 In2.003 In1.015 0.20513396 0.00019981 -0.00018963 -0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.015 0.21097407 -0.00001425 0.00000962 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.24717069 0.00018037 -0.00017762 -0.00000003 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25299767 0.00024713 -0.00024119 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.015 0.25446394 0.00037092 -0.00035128 -0.00000013 VJTIM 2 Mu2.0016 In2.003 In1.015 0.26063431 -0.00011177 0.00008550 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27379718 0.00026192 -0.00029050 -0.00000008 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27617675 0.00016404 -0.00015381 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.18024231 0.00006810 0.00006933 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.16736032 0.00001698 0.00001258 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.15532067 0.00007094 0.00006388 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.11103520 0.00082673 0.00051266 0.00000042 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.09802515 0.00019603 0.00011931 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.09631329 -0.00006253 -0.00001757 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.08614953 0.00082640 0.00040237 0.00000033 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.02697958 -0.00020149 -0.00003427 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.16591902 0.00005049 -0.00004275 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.17262399 -0.00007929 0.00006655 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.016 0.17329205 0.00004044 -0.00003214 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.17913216 -0.00005406 0.00004817 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.21532878 -0.00003707 0.00002558 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.22115575 -0.00010541 0.00009320 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.016 0.22262203 0.00006505 -0.00006261 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.016 0.22879240 0.00004795 -0.00005171 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.016 0.24195527 -0.00027593 0.00025966 -0.00000007 VJTIM 2 Mu2.0018 In2.003 In1.016 0.24433484 0.00017315 -0.00016652 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.016 0.29048804 0.00041572 -0.00043363 -0.00000018 VJTIM 2 Mu2.0020 In2.003 In1.016 0.29367053 -0.00041650 0.00045481 -0.00000019 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.20522537 0.00001151 0.00001147 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.19234338 -0.00004550 -0.00003832 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.18030373 0.00001763 0.00001386 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.13601826 0.00005032 0.00002916 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.12300821 -0.00098927 -0.00066061 0.00000065 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.12129635 0.00006448 0.00003389 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.11113259 0.00008205 0.00004071 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.05196265 0.00019573 0.00006316 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.14093595 0.00002289 -0.00002002 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.14764092 0.00000409 -0.00000575 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14830898 0.00011305 -0.00008993 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.15414909 -0.00002499 0.00002118 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.19034571 -0.00021586 0.00019725 -0.00000004 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19617269 -0.00003561 0.00004187 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19763896 0.00019436 -0.00016305 -0.00000003 VJTIM 2 Mu2.0016 In2.003 In1.017 0.20380934 0.00013289 -0.00009589 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21697220 0.00014922 -0.00012863 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.017 0.21935177 0.00011984 -0.00010366 -0.00000001 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26550498 0.00001030 -0.00004993 0.00000000 VJTIM 2 Mu2.0020 In2.003 In1.017 0.26868747 -0.00005607 0.00005671 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 0.01240635 0.00014854 -0.00001034 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.02528834 -0.00001399 0.00000199 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.03732799 0.00014838 -0.00003145 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.08161346 0.00031893 -0.00014132 -0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.007 0.09462351 -0.00006460 0.00003641 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.007 0.09633537 -0.00016976 0.00010271 -0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.007 0.10649913 0.00033129 -0.00019323 -0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.007 0.16566907 0.00024037 -0.00021316 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.00518474 -0.00001380 -0.00000133 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.00769725 0.00002157 -0.00000186 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.01973690 -0.00002059 0.00000598 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.06402237 -0.00017479 0.00010800 -0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 0.07703242 -0.00027464 0.00011447 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.07874428 0.00068599 -0.00034253 -0.00000023 VJTIM 2 Mu2.0007 In2.004 In1.008 0.08890804 -0.00018112 0.00015324 -0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.008 0.14807798 -0.00182017 0.00155082 -0.00000282 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.56861185 -0.00071253 -0.00071061 0.00000051 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.55572986 -0.00000347 -0.00001258 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.54369020 -0.00072702 -0.00073892 0.00000054 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.49940474 -0.00197862 -0.00202473 0.00000401 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.48639469 0.00013217 0.00013231 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.48468283 0.00042989 0.00049107 0.00000021 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.47451907 -0.00209305 -0.00219125 0.00000459 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.41534912 -0.00049523 -0.00051288 0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.22245052 0.00001139 -0.00001687 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.21574555 0.00000980 0.00001062 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21507749 -0.00001386 -0.00001617 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.20923738 -0.00005637 -0.00001677 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.17304076 -0.00023286 -0.00019616 0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16721378 0.00004758 0.00004371 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16574751 -0.00003650 -0.00003580 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.15957714 0.00016849 0.00015885 0.00000003 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14641427 -0.00002783 -0.00003550 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.14403470 0.00005160 0.00005825 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09788150 0.00004353 0.00002591 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.09469901 -0.00014511 -0.00008054 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.009 0.12479930 -0.00004526 0.00003255 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.17350022 0.00041347 -0.00037109 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.009 0.17413093 0.00039008 -0.00035901 -0.00000014 VJTIM 2 Mu2.0024 In2.004 In1.009 0.22278090 -0.00038262 0.00039432 -0.00000015 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.63230207 0.00010918 0.00015390 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.61942008 0.00038125 0.00035427 0.00000014 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.60738043 0.00011199 0.00016844 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.56309496 0.00051944 0.00073236 0.00000038 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.55008491 0.00259719 0.00276848 0.00000719 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54837305 -0.00290768 -0.00319219 0.00000928 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.53820929 0.00048931 0.00073969 0.00000036 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47903934 0.00840801 0.00928892 0.00007810 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.28614074 0.00003573 0.00004181 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.27943577 0.00003902 0.00002073 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.27876771 0.00002902 0.00000517 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.27292760 0.00002032 0.00002358 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.23673098 0.00037534 0.00040313 0.00000015 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.23090400 -0.00003922 -0.00001150 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.22943773 -0.00009391 -0.00006446 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.22326736 -0.00018164 -0.00026315 0.00000005 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.21010449 -0.00011206 -0.00009489 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.20772492 -0.00006025 -0.00001513 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.16157172 0.00058426 0.00057041 0.00000033 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.15838923 0.00051310 0.00049035 0.00000025 VJTIM 2 Mu2.0021 In2.004 In1.010 0.06110908 0.00023553 -0.00009854 -0.00000002 VJTIM 2 Mu2.0022 In2.004 In1.010 0.10980999 -0.00089018 0.00052941 -0.00000047 VJTIM 2 Mu2.0023 In2.004 In1.010 0.11044071 0.00065861 -0.00036311 -0.00000024 VJTIM 2 Mu2.0024 In2.004 In1.010 0.15909068 0.00316644 -0.00274489 -0.00000869 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.63998019 -0.00048545 -0.00046329 0.00000022 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.62709820 0.00006803 0.00006167 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.61505854 -0.00049279 -0.00047834 0.00000024 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.57077307 -0.00164974 -0.00170415 0.00000281 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55776303 0.00070761 0.00075727 0.00000054 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55605116 0.00001760 0.00003921 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.54588740 -0.00172128 -0.00180227 0.00000310 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48671746 0.00101633 0.00110525 0.00000112 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.29381886 0.00006427 0.00004984 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28711389 -0.00001202 0.00000847 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28644583 0.00001801 -0.00000734 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.28060572 -0.00006082 -0.00004470 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24440910 -0.00006100 -0.00005592 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23858212 0.00003844 0.00006471 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23711585 -0.00005489 -0.00007215 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.23094548 0.00011781 0.00011081 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21778261 0.00016847 0.00016422 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21540304 -0.00017669 -0.00016373 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.16924984 -0.00041867 -0.00035793 0.00000015 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16606734 0.00045263 0.00040442 0.00000018 VJTIM 2 Mu2.0021 In2.004 In1.011 0.05343096 0.00000303 -0.00000234 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.10213188 -0.00024197 0.00012056 -0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.011 0.10276260 -0.00016140 0.00007641 -0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.011 0.15141256 0.00013929 -0.00012903 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.70375575 -0.00014568 -0.00013504 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.69087376 0.00033518 0.00033743 0.00000011 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.67883411 -0.00016722 -0.00015704 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.63454864 -0.00027971 -0.00024838 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.62153859 0.00158288 0.00166447 0.00000263 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.61982673 0.00258013 0.00251794 0.00000650 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.60966297 -0.00041367 -0.00038830 0.00000016 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55049303 -0.01010207 -0.01044601 0.00010553 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35759443 0.00005830 0.00005571 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35088946 0.00002934 0.00002736 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35022140 0.00000608 -0.00001493 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.34438129 -0.00004539 -0.00003807 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30818467 0.00012644 0.00012309 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30235769 -0.00003569 -0.00005266 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30089142 -0.00008685 -0.00011759 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.29472104 -0.00009436 -0.00009105 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28155818 -0.00014097 -0.00015094 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.27917861 -0.00009595 -0.00018600 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23302540 -0.00004522 -0.00001301 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.22984291 0.00024253 0.00004197 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.01034460 0.00006279 0.00000492 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.03835631 -0.00033369 0.00006882 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.012 0.03898703 0.00077491 -0.00018742 -0.00000015 VJTIM 2 Mu2.0024 In2.004 In1.012 0.08763699 0.00044653 -0.00022521 -0.00000010 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.72820044 -0.00040539 -0.00039907 0.00000016 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.71531844 0.00001388 0.00002187 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.70327879 -0.00040743 -0.00040458 0.00000016 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.65899332 -0.00262303 -0.00253572 0.00000665 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64598328 0.00032861 0.00026473 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.64427141 0.00064237 0.00059110 0.00000038 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.63410765 -0.00270520 -0.00263541 0.00000713 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.57493771 -0.00058081 -0.00064461 0.00000037 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.38203911 0.00009041 0.00009838 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.37533414 -0.00002057 0.00001987 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37466608 0.00001460 -0.00000679 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.36882597 -0.00006283 -0.00007075 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.33262935 0.00023968 0.00023288 0.00000006 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32680237 0.00014999 0.00016747 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32533610 -0.00010008 -0.00009389 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.31916573 -0.00010434 -0.00011075 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.30600286 0.00024455 0.00029345 0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30362329 -0.00022732 -0.00031082 0.00000007 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25747009 -0.00100988 -0.00106910 0.00000108 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25428759 0.00090951 0.00098307 0.00000089 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.03478929 0.00003036 0.00000365 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 0.01391163 -0.00063030 0.00004933 -0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.013 0.01454235 -0.00117268 0.00009765 -0.00000011 VJTIM 2 Mu2.0024 In2.004 In1.013 0.06319231 0.00048582 -0.00018680 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.75482757 0.00014882 0.00015975 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.74194558 0.00079416 0.00070753 0.00000056 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.72990593 0.00012368 0.00014313 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.68562046 -0.00049763 -0.00035320 0.00000018 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.67261041 0.00251680 0.00232379 0.00000585 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.67089855 0.00285098 0.00284213 0.00000810 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.66073479 -0.00061495 -0.00043191 0.00000027 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.60156484 -0.00736506 -0.00757709 0.00005581 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.40866624 0.00012984 0.00013393 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.40196127 0.00001916 0.00004982 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.40129321 0.00001203 0.00000279 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.39545310 -0.00005964 -0.00004096 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.35925648 0.00064207 0.00071896 0.00000046 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.35342951 -0.00005798 0.00001272 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.35196323 0.00006291 0.00004902 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.34579286 -0.00040501 -0.00049594 0.00000020 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.33262999 -0.00018110 -0.00026688 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33025042 -0.00010207 -0.00018194 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.28409722 -0.00056138 -0.00045208 0.00000025 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28091473 0.00031214 0.00021248 0.00000007 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.06141642 0.00051966 0.00016667 0.00000009 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.01271551 -0.00125046 -0.00009099 0.00000011 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.01208479 -0.00205093 -0.00014167 0.00000029 VJTIM 2 Mu2.0024 In2.004 In1.014 0.03656518 0.00214264 -0.00048676 -0.00000104 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.77193619 -0.00057001 -0.00049051 0.00000028 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.75905420 0.00152744 0.00131774 0.00000201 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.74701454 -0.00059448 -0.00052755 0.00000031 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.70272907 -0.00044142 -0.00048291 0.00000021 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.68971903 0.00734285 0.00697455 0.00005121 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68800717 -0.00146443 -0.00135953 0.00000199 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.67784340 -0.00065477 -0.00073448 0.00000048 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.61867346 0.00248541 0.00247767 0.00000616 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.42577486 0.00013434 0.00012606 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41906989 0.00007380 -0.00003810 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41840183 0.00001882 -0.00005814 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.41256172 -0.00016121 -0.00015921 0.00000003 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.37636510 -0.00035353 -0.00038479 0.00000014 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.37053812 -0.00040590 -0.00049391 0.00000020 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36907185 -0.00062773 -0.00066105 0.00000041 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.36290148 0.00016401 0.00024419 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34973861 -0.00052443 -0.00029190 0.00000015 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34735904 -0.00040368 -0.00041364 0.00000017 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.30120584 -0.00033479 -0.00051135 0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29802334 -0.00019569 -0.00010028 0.00000002 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.07852504 -0.00009426 0.00001122 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.02982412 -0.00001561 -0.00000243 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.02919341 0.00466773 0.00078298 0.00000365 VJTIM 2 Mu2.0024 In2.004 In1.015 0.01945656 -0.00177404 0.00021045 -0.00000037 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.80377810 -0.00085185 -0.00077854 0.00000066 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.79089611 -0.00027346 -0.00022454 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.77885646 -0.00084788 -0.00079096 0.00000067 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.73457099 -0.00379116 -0.00354265 0.00001343 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.72156094 -0.00065668 -0.00061720 0.00000041 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.71984908 0.00021152 0.00016712 0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.70968532 -0.00390173 -0.00372114 0.00001452 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.65051537 0.00093992 0.00089977 0.00000085 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.45761677 0.00007901 0.00005180 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.45091180 -0.00005910 -0.00001727 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.45024374 0.00003210 0.00001382 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.44440363 -0.00010188 -0.00008427 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.40820701 -0.00022573 -0.00035038 0.00000008 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.40238003 0.00018606 0.00016531 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.40091376 -0.00000663 -0.00002358 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.39474339 0.00021295 0.00037818 0.00000008 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.38158052 0.00052492 0.00057204 0.00000030 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.37920095 -0.00028343 -0.00034196 0.00000010 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.33304775 -0.00090211 -0.00124164 0.00000112 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.32986526 0.00100797 0.00122498 0.00000123 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.11036695 -0.00004973 -0.00003165 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.06166604 0.00006560 0.00002724 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.06103532 -0.00057624 -0.00016936 0.00000010 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.01238535 -0.00182151 -0.00013215 0.00000024 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.82876116 -0.00020869 -0.00016394 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.81587917 0.00091871 0.00077267 0.00000071 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.80383952 -0.00023352 -0.00016819 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.75955405 -0.00026534 -0.00024192 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.74654400 0.00424103 0.00389372 0.00001651 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.74483214 0.00006657 0.00008792 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.73466838 -0.00038826 -0.00028794 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.67549844 -0.00097588 -0.00096748 0.00000094 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.48259984 0.00018998 0.00016474 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.47589487 0.00004703 0.00003749 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47522680 0.00002610 -0.00003152 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.46938670 -0.00014000 -0.00011602 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.43319008 0.00052114 0.00048265 0.00000025 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42736310 -0.00018134 -0.00007930 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42589682 -0.00032279 -0.00028879 0.00000009 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41972645 -0.00024457 -0.00029485 0.00000007 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40656359 -0.00031079 -0.00030713 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.40418401 -0.00030081 -0.00030277 0.00000009 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35803081 -0.00041128 -0.00010902 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.35484832 0.00001896 0.00003020 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.13535001 -0.00000329 0.00001228 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.08664910 -0.00105522 -0.00043936 0.00000046 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.08601838 0.00032527 0.00012293 0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.03736842 0.00402418 0.00085611 0.00000345 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.04978336 -0.00009666 -0.00002847 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.03690137 0.00001420 0.00000302 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.02486172 -0.00010562 -0.00001575 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.01942375 0.00030474 -0.00002695 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.03243380 0.00006136 -0.00002042 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03414566 0.00011881 -0.00003300 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.007 0.04430942 0.00031725 -0.00006539 -0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.007 0.10347937 0.00027999 -0.00016704 -0.00000005 VJTIM 2 Mu2.0009 In2.005 In1.007 0.29637797 -0.00003890 0.00004263 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.06737445 -0.00000714 -0.00000146 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.05449246 -0.00006181 -0.00002287 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.04245281 0.00000174 0.00000135 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.00183266 0.00002962 0.00000076 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01484271 -0.00004070 -0.00000392 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01655457 -0.00034331 0.00003925 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.008 0.02671833 0.00002611 0.00001233 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.08588828 -0.00213995 0.00113137 -0.00000242 VJTIM 2 Mu2.0009 In2.005 In1.008 0.27878688 0.00003908 -0.00004764 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28549185 -0.00005239 0.00005555 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28615991 -0.00003312 0.00003563 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.29200001 -0.00002490 0.00003062 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.63080156 0.00024753 0.00023831 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.61791957 0.00002802 0.00003536 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.60587991 0.00028465 0.00028319 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.56159444 -0.00231674 -0.00220255 0.00000510 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.54858440 -0.00022527 -0.00032468 0.00000007 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.54687254 -0.00022430 -0.00027123 0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.53670878 -0.00244334 -0.00236917 0.00000579 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.47753883 -0.00056567 -0.00055820 0.00000032 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28464023 -0.00002242 -0.00000903 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.27793526 -0.00001510 -0.00001798 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.27726720 0.00001816 0.00002184 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.27142709 0.00004374 0.00002750 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23523047 0.00005446 0.00006379 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.22940349 -0.00003052 -0.00005950 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.22793722 0.00001765 0.00003763 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.22176685 -0.00004402 -0.00005365 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.20860398 0.00011275 0.00011411 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20622441 -0.00012484 -0.00012338 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.16007121 0.00004701 0.00004407 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15688871 -0.00004701 -0.00003839 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.06260959 0.00002793 -0.00001186 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.11131051 -0.00029312 0.00017746 -0.00000005 VJTIM 2 Mu2.0023 In2.005 In1.009 0.11194122 -0.00018842 0.00010862 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.16059119 0.00005133 -0.00004560 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.69449178 -0.00013718 -0.00013634 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.68160979 -0.00021646 -0.00022203 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.66957013 -0.00015364 -0.00016324 0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.62528467 0.00018438 0.00033695 0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.61227462 0.00217886 0.00207644 0.00000452 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.61056276 0.00132600 0.00143907 0.00000191 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.60039900 0.00020899 0.00037161 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.54122905 0.00977111 0.01021225 0.00009979 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.34833045 -0.00003234 -0.00004056 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.34162548 -0.00000102 0.00001430 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.34095742 -0.00002682 -0.00002515 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.33511731 -0.00002210 -0.00000276 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.29892069 0.00000864 -0.00000742 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.29309371 0.00004192 0.00006132 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.29162744 0.00003745 0.00005713 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.28545707 -0.00003693 -0.00001305 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.27229420 0.00008439 0.00015401 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.26991463 0.00013502 0.00014803 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.22376143 -0.00010077 0.00008275 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.22057893 -0.00006622 -0.00009980 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.00108063 -0.00001694 -0.00000015 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.04762029 0.00075336 -0.00021865 -0.00000016 VJTIM 2 Mu2.0023 In2.005 In1.010 0.04825100 -0.00021303 0.00005100 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.010 0.09690097 -0.00045473 0.00024616 -0.00000011 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.70216990 0.00030452 0.00023494 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.68928790 -0.00005211 -0.00004133 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.67724825 0.00033140 0.00026529 0.00000009 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.63296278 -0.00120969 -0.00108628 0.00000131 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.61995274 0.00032699 0.00025320 0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.61824087 0.00020853 0.00015633 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.60807711 -0.00128727 -0.00117441 0.00000151 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.54890717 0.00119600 0.00123196 0.00000147 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.35600857 -0.00004628 -0.00004115 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.34930360 -0.00000984 -0.00003963 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.34863554 0.00000579 0.00003715 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.34279543 0.00004721 0.00004111 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.30659881 0.00003104 0.00003375 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.30077183 -0.00002470 -0.00004476 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.29930556 0.00002570 0.00004637 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.29313518 -0.00003736 -0.00003949 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.27997232 -0.00007243 -0.00007031 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.27759275 0.00007733 0.00007927 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.23143954 0.00004084 0.00006569 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.22825705 -0.00007890 -0.00009431 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.00875875 0.00000239 0.00000007 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 0.03994217 -0.00006435 0.00001214 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.011 0.04057289 -0.00010489 0.00002232 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.08922285 -0.00002064 0.00001017 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.76594546 0.00001026 -0.00000097 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.75306347 0.00019472 0.00003948 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.74102382 0.00001823 0.00001073 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.69673835 -0.00000700 -0.00000559 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.68372830 0.00110054 0.00095827 0.00000105 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.68201644 -0.00102961 -0.00086670 0.00000089 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.67185268 -0.00012490 -0.00011633 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.61268273 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In1.012 -0.07253431 0.00001459 0.00001440 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.02383340 0.00010079 0.00001451 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.02320268 -0.00011137 -0.00001544 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 0.02544729 -0.00006187 0.00000894 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.79039014 -0.00007949 -0.00003010 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.77750815 -0.00003539 -0.00002502 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.76546850 -0.00006278 -0.00001216 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.72118303 -0.00143512 -0.00144076 0.00000207 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.70817298 0.00018796 0.00033140 0.00000006 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.70646112 0.00002628 0.00010072 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.69629736 -0.00152080 -0.00153847 0.00000234 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63712742 -0.00059355 -0.00062452 0.00000037 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.44422882 -0.00010154 -0.00008074 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.43752385 -0.00002091 -0.00005341 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.43685579 0.00000518 0.00003281 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.43101568 0.00009102 0.00007308 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.39481906 -0.00002435 -0.00002386 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.38899208 -0.00003822 -0.00005353 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.38752580 0.00003164 0.00004271 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.38135543 0.00000594 0.00000766 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.36819257 -0.00023577 -0.00032423 0.00000008 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.36581299 0.00017363 0.00020715 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.31965979 -0.00002604 0.00002033 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.31647730 -0.00006933 -0.00008606 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.09697899 -0.00007978 -0.00004474 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.013 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2 Mu2.0011 In2.005 In1.014 -0.46348292 -0.00002277 -0.00000947 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.45764281 -0.00003593 -0.00003647 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.42144619 -0.00001751 -0.00002628 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.41561921 0.00009940 0.00010765 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.41415294 0.00002706 0.00005115 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.40798257 -0.00001746 -0.00000396 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.39481970 -0.00033618 -0.00047186 0.00000016 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.39244013 -0.00020411 -0.00021268 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.34628693 -0.00002353 0.00023375 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.34310444 -0.00013299 -0.00012239 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.12360613 -0.00054925 -0.00033230 0.00000018 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.07490521 0.00071371 0.00031427 0.00000022 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.07427450 0.00012733 0.00005262 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.02562453 -0.00034681 -0.00005174 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.83412590 -0.00004855 -0.00006000 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.82124390 -0.00092348 -0.00076866 0.00000071 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.80920425 -0.00001711 -0.00002646 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.76491878 -0.00045483 -0.00050215 0.00000023 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.75190874 0.00558798 0.00506990 0.00002833 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.75019687 0.00026840 0.00023019 0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.74003311 -0.00063559 -0.00070254 0.00000045 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.68086317 0.00285227 0.00264794 0.00000755 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.48796457 -0.00003683 -0.00004172 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.48125960 0.00006660 0.00011684 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.48059154 0.00004729 0.00008300 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.47475143 0.00006586 0.00005073 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.43855481 0.00001122 0.00001964 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.43272783 0.00003082 0.00004100 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.43126156 0.00006811 0.00004801 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.42509119 0.00001077 -0.00000294 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.41192832 0.00004197 0.00037643 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.40954875 0.00006682 0.00008135 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.36339555 0.00025861 0.00007708 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.36021305 0.00004332 0.00003143 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.14071475 0.00033471 0.00027033 0.00000009 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.09201383 -0.00036581 -0.00019591 0.00000007 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.09138311 -0.00050536 -0.00024943 0.00000013 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.04273315 0.00022836 0.00005527 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.86596781 0.00014512 0.00014199 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.85308582 0.00023153 0.00018191 0.00000004 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.84104616 0.00017347 0.00017528 0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.79676070 -0.00304784 -0.00275435 0.00000839 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.78375065 -0.00078213 -0.00060206 0.00000047 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.78203879 0.00038002 0.00042204 0.00000016 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.77187503 -0.00320305 -0.00294333 0.00000943 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.71270508 0.00113809 0.00101636 0.00000116 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.51980648 -0.00007212 -0.00005427 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.51310151 -0.00002755 -0.00007016 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.51243345 0.00001447 0.00004171 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.50659334 0.00008328 0.00005193 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 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2 Mu2.0002 In2.005 In1.017 -0.87806888 -0.00058405 -0.00047739 0.00000028 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.86602923 -0.00005149 -0.00005966 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.82174376 -0.00004423 -0.00003694 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.80873371 0.00352262 0.00308857 0.00001088 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.80702185 -0.00021996 -0.00021391 0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.79685809 -0.00011859 -0.00005982 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.73768814 -0.00114226 -0.00105697 0.00000121 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.54478954 -0.00010790 -0.00006417 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53808457 0.00000651 0.00001149 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53741651 0.00002677 0.00005751 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.53157641 0.00008057 0.00006199 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49537978 -0.00006379 -0.00005012 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48955281 -0.00004776 -0.00011507 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48808653 0.00004041 0.00002751 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.48191616 0.00003455 0.00004065 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46875330 0.00017198 0.00015555 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46637372 0.00004533 0.00004710 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.42022052 -0.00050626 -0.00009409 0.00000005 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41703803 0.00000108 0.00000182 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.19753972 -0.00003348 -0.00002612 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.14883881 0.00047918 0.00038524 0.00000018 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.14820809 -0.00004333 -0.00002689 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.09955812 -0.00043425 -0.00022402 0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.11339136 0.00001735 0.00000123 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.10050937 0.00001564 0.00001101 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.08846972 0.00001757 0.00000243 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.04418425 -0.00082823 -0.00020308 0.00000017 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.03117420 0.00024408 0.00004530 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.02946234 0.00014930 0.00002984 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.01929858 -0.00081042 -0.00008844 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.007 0.03987137 -0.00024550 0.00005937 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.23276997 -0.00015754 0.00013051 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.007 0.23947493 0.00008933 -0.00006192 -0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24014300 -0.00009954 0.00007068 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.007 0.24598310 0.00017585 -0.00015445 -0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.007 0.28217972 0.00038846 -0.00041908 -0.00000016 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28800670 0.00005850 -0.00005119 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28947298 -0.00009059 0.00008462 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.007 0.29564335 -0.00038591 0.00041339 -0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.13098245 -0.00000516 -0.00001983 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.11810046 -0.00010731 -0.00007043 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.10606081 -0.00001319 -0.00002085 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.06177534 -0.00029660 -0.00005937 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04876529 0.00043153 0.00012156 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.04705343 0.00052265 0.00013921 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.03688967 -0.00026684 -0.00002918 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.02228028 0.00176359 -0.00025178 -0.00000044 VJTIM 2 Mu2.0009 In2.006 In1.008 0.21517888 -0.00007028 0.00001520 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.22188385 0.00010653 -0.00008190 -0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22255191 -0.00012348 0.00008664 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.008 0.22839201 0.00010307 -0.00003936 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.26458864 0.00021717 -0.00015391 -0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27041561 0.00004984 -0.00005750 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.008 0.27188189 -0.00012441 0.00011698 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.008 0.27805226 -0.00025472 0.00019310 -0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.008 0.29121513 0.00029826 -0.00030690 -0.00000009 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29359470 -0.00019604 0.00021694 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.69440956 -0.00029981 -0.00025597 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.68152757 -0.00006849 -0.00007208 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.66948791 -0.00034020 -0.00030286 0.00000010 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.62520244 0.00333842 0.00324936 0.00001085 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.61219240 -0.00065387 -0.00063734 0.00000042 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.61048054 -0.00053416 -0.00057060 0.00000030 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.60031678 0.00341511 0.00338466 0.00001156 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.54114683 0.00052095 0.00051775 0.00000027 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.34824823 0.00007320 0.00005366 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.34154326 0.00009257 0.00006579 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34087520 -0.00009272 -0.00007782 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.33503509 -0.00006972 -0.00007786 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29883847 -0.00031794 -0.00042364 0.00000013 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29301149 -0.00003804 -0.00005744 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29154522 0.00003623 0.00005084 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28537485 0.00024844 0.00037469 0.00000009 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27221198 -0.00033917 -0.00039796 0.00000013 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26983241 0.00029867 0.00034637 0.00000010 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22367921 0.00121257 0.00128636 0.00000156 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.22049671 -0.00115760 -0.00121590 0.00000141 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.00099841 0.00001741 0.00000015 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.04770251 0.00041072 -0.00010518 -0.00000004 VJTIM 2 Mu2.0023 In2.006 In1.009 0.04833322 0.00069905 -0.00019097 -0.00000013 VJTIM 2 Mu2.0024 In2.006 In1.009 0.09698319 -0.00020027 0.00013110 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.75809978 0.00015702 0.00016142 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.74521779 0.00074258 0.00065953 0.00000049 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.73317813 0.00013739 0.00015911 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.68889267 0.00094845 0.00068929 0.00000065 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.67588262 -0.00312257 -0.00304551 0.00000951 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.67417076 -0.00243136 -0.00225693 0.00000549 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.66400700 0.00098507 0.00071952 0.00000071 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.60483705 -0.00818507 -0.00845280 0.00006919 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.41193845 -0.00029738 -0.00032211 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.40523348 0.00003043 0.00002400 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.40456542 -0.00004601 -0.00002204 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.39872531 0.00021954 0.00028942 0.00000006 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.36252869 0.00010380 0.00012460 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.35670171 0.00012768 0.00012027 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.35523544 -0.00006789 0.00000129 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.34906507 0.00000246 -0.00006260 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.33590220 -0.00018598 -0.00027353 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.33352263 -0.00018712 -0.00028837 0.00000005 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.28736943 0.00046346 0.00038972 0.00000018 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.28418694 -0.00068560 -0.00056790 0.00000039 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.06468863 0.00065178 0.00022490 0.00000015 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.01598771 0.00166716 0.00014488 0.00000024 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.01535700 0.00098017 0.00008073 0.00000008 VJTIM 2 Mu2.0024 In2.006 In1.010 0.03329297 0.00234771 -0.00047254 -0.00000111 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.76577790 -0.00007258 -0.00007095 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.75289590 0.00005108 0.00004429 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.74085625 -0.00009180 -0.00009263 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.69657078 0.00167818 0.00163157 0.00000274 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.68356074 -0.00065487 -0.00068093 0.00000045 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.68184887 -0.00052781 -0.00056371 0.00000030 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.67168511 0.00173079 0.00171071 0.00000296 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.61251517 -0.00100035 -0.00101549 0.00000102 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41961657 0.00008754 0.00009048 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41291160 -0.00000813 0.00000363 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41224354 0.00001289 0.00000424 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.40640343 -0.00011184 -0.00012474 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.37020681 -0.00016103 -0.00022409 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36437983 -0.00001230 -0.00001457 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36291356 0.00001595 0.00002403 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.35674318 0.00018444 0.00025914 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34358032 -0.00018018 -0.00020685 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34120075 0.00014050 0.00014625 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29504754 0.00051731 0.00058684 0.00000030 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29186505 -0.00051467 -0.00056593 0.00000029 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.07236675 0.00004848 0.00001901 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.02366583 0.00021531 0.00002902 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.02303511 0.00022080 0.00002794 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 0.02561485 0.00016030 -0.00002460 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.82955346 -0.00008583 -0.00008017 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.81667147 0.00087610 0.00068230 0.00000060 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.80463182 -0.00014072 -0.00012758 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.76034635 0.00015754 0.00011045 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.74733630 -0.00182395 -0.00180133 0.00000329 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74562444 0.00258160 0.00244716 0.00000632 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.73546068 0.00027476 0.00022534 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67629073 0.00990733 0.00947581 0.00009388 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.48339214 0.00003726 0.00004151 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47668717 0.00002849 0.00001277 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47601910 0.00000802 0.00000149 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.47017900 -0.00004323 -0.00004759 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43398238 0.00007781 0.00007750 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.42815540 -0.00002738 -0.00004609 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42668912 -0.00013508 -0.00014344 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.42051875 -0.00006002 -0.00005685 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.40735589 0.00021577 0.00021993 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40497631 0.00038195 0.00055518 0.00000021 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.35882311 0.00011073 0.00009285 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35564062 0.00008325 -0.00021133 -0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.13614231 0.00065935 0.00043678 0.00000029 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.08744140 0.00004408 0.00001761 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.08681068 0.00073326 0.00037358 0.00000027 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.03816071 0.00036161 0.00008096 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.85399814 -0.00036886 -0.00028778 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.84111615 -0.00008913 -0.00006155 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.82907650 -0.00041359 -0.00032806 0.00000014 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.78479103 0.00105423 0.00092690 0.00000098 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.77178098 0.00019493 0.00024383 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.77006912 0.00005683 0.00011719 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.75990536 0.00116393 0.00102495 0.00000119 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.70073542 0.00053257 0.00054429 0.00000029 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.50783682 -0.00003475 0.00002717 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.50113185 0.00011763 0.00010003 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.50046379 -0.00005138 -0.00001934 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.49462368 0.00000338 -0.00006340 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45842706 0.00013815 0.00010865 0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.45260008 0.00010861 0.00011902 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.45113380 -0.00002580 -0.00001051 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.44496343 -0.00005170 -0.00002028 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.43180057 0.00019147 0.00025984 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42942099 -0.00009554 -0.00009775 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.38326779 -0.00036078 -0.00049921 0.00000018 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38008530 0.00029524 0.00034950 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.16058699 -0.00035189 -0.00025660 0.00000009 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.11188608 0.00006210 0.00004656 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.11125536 -0.00067578 -0.00041023 0.00000028 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.06260540 0.00037757 0.00014600 0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.88062528 0.00017273 0.00014625 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.86774329 0.00060443 0.00048414 0.00000029 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.85570364 0.00013432 0.00012256 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.81141817 -0.00061763 -0.00061188 0.00000038 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79840812 -0.00233751 -0.00195352 0.00000457 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79669626 0.00205616 0.00172796 0.00000355 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.78653250 -0.00047412 -0.00051453 0.00000024 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72736255 0.00714026 0.00671468 0.00004794 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.53446395 -0.00027381 -0.00027854 0.00000008 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.52775898 0.00016888 0.00020106 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52709092 0.00010798 0.00013462 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.52125081 0.00019113 0.00022861 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.48505419 0.00033107 0.00036460 0.00000012 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47922721 0.00010620 0.00015983 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.47776094 0.00007180 0.00012897 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.47159057 -0.00018739 -0.00024225 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.45842770 0.00051886 0.00073317 0.00000038 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45604813 0.00051758 0.00074262 0.00000038 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40989493 -0.00043570 -0.00077063 0.00000034 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.40671244 -0.00065427 -0.00103742 0.00000068 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.18721413 -0.00050214 -0.00040111 0.00000020 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.13851321 0.00085262 0.00055486 0.00000047 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.13788250 -0.00111283 -0.00077014 0.00000086 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.08923253 0.00156993 0.00081064 0.00000127 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.89773390 -0.00054064 -0.00035418 0.00000019 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.88485190 0.00226646 0.00173774 0.00000394 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.87281225 -0.00058127 -0.00040080 0.00000023 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.82852678 0.00003519 0.00011162 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.81551674 -0.00786884 -0.00677299 0.00005330 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.81380487 0.00076808 0.00060854 0.00000047 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.80364111 0.00023906 0.00031643 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.74447117 -0.00250872 -0.00230472 0.00000578 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.55157257 0.00051892 0.00051743 0.00000027 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.54486760 -0.00023950 -0.00028206 0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.54419954 -0.00014182 -0.00010524 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.53835943 -0.00041202 -0.00046041 0.00000019 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.50216281 -0.00018791 -0.00020865 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49633583 -0.00048271 -0.00055503 0.00000027 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49486956 -0.00081181 -0.00079628 0.00000065 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.48869919 0.00006135 0.00013074 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47553632 0.00085661 0.00061989 0.00000053 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47315675 0.00042114 0.00041433 0.00000017 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42700355 0.00007975 0.00024011 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42382105 0.00022997 0.00036400 0.00000008 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.20432275 0.00298297 0.00250817 0.00000748 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.15562183 -0.00145097 -0.00108892 0.00000158 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.15499111 0.00364279 0.00282953 0.00001031 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.10634115 -0.00117955 -0.00069311 0.00000082 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.92957581 -0.00057091 -0.00044076 0.00000025 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.91669382 -0.00039520 -0.00029856 0.00000012 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.90465416 -0.00061763 -0.00049056 0.00000030 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.86036870 0.00287322 0.00245852 0.00000706 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.84735865 0.00108302 0.00092598 0.00000100 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.84564679 -0.00067438 -0.00051845 0.00000035 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.83548303 0.00297365 0.00258853 0.00000770 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.77631308 -0.00092930 -0.00081012 0.00000075 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.58341448 0.00024915 0.00029802 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.57670951 -0.00003146 -0.00002052 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.57604145 0.00003835 0.00002952 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.57020134 -0.00024122 -0.00033361 0.00000008 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.53400472 -0.00031015 -0.00046967 0.00000015 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.52817774 0.00001919 -0.00000347 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.52671147 0.00009311 0.00009936 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.52054110 0.00028562 0.00050090 0.00000014 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.50737823 -0.00040041 -0.00036190 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50499866 0.00000506 -0.00003973 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.45884546 0.00019301 0.00041701 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45566297 -0.00009139 -0.00009804 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.23616466 -0.00017875 -0.00016468 0.00000003 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.18746374 -0.00071951 -0.00054666 0.00000039 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.18683303 -0.00022994 -0.00014694 0.00000003 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.13818306 -0.00129228 -0.00089857 0.00000116 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.95455887 -0.00013833 -0.00007418 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.94167688 0.00125804 0.00094867 0.00000119 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.92963723 -0.00018475 -0.00009709 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.88535176 -0.00006437 -0.00005360 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.87234171 -0.00447978 -0.00372925 0.00001671 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.87062985 0.00083607 0.00067322 0.00000056 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.86046609 0.00006101 0.00000617 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.80129614 0.00092441 0.00083289 0.00000077 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.60839754 0.00001981 -0.00000364 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.60169257 0.00001982 0.00000971 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60102451 0.00001047 0.00002604 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.59518441 -0.00011761 -0.00004793 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.55898778 0.00039181 0.00034515 0.00000014 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55316081 0.00000177 0.00001291 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55169453 -0.00038832 -0.00031347 0.00000012 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54552416 -0.00018779 -0.00022373 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53236130 0.00054962 0.00054973 0.00000030 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52998172 0.00045527 0.00044796 0.00000020 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48382852 0.00009538 -0.00028785 -0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.48064603 -0.00001691 -0.00006163 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.26114772 0.00042245 0.00035883 0.00000015 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.21244681 0.00150913 0.00136991 0.00000207 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.21181609 0.00047807 0.00038432 0.00000018 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.16316612 0.00301844 0.00239114 0.00000722 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.12501549 -0.00027512 -0.00016929 0.00000005 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.11213350 0.00001070 0.00000419 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.10009385 -0.00030442 -0.00015772 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.05580838 -0.00014702 -0.00004233 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.04279833 0.00032687 0.00007454 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.04108647 0.00062572 0.00014147 0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.03092271 -0.00015513 -0.00002470 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.02824723 -0.00005749 0.00000972 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.22114583 -0.00017727 0.00016576 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.007 0.22785080 0.00008026 -0.00007584 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.007 0.22851887 -0.00005247 0.00004903 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.007 0.23435897 0.00016293 -0.00015793 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.007 0.27055559 0.00011584 -0.00012034 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.007 0.27638257 0.00038727 -0.00039501 -0.00000015 VJTIM 2 Mu2.0015 In2.007 In1.007 0.27784885 -0.00027698 0.00028027 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.007 0.28401922 -0.00014207 0.00014220 -0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.007 0.29718208 -0.00017493 0.00018137 -0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29956166 0.00025787 -0.00026878 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.14260658 0.00007513 0.00008711 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.12972459 0.00001416 -0.00001280 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.11768494 0.00010787 0.00009442 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.07339947 0.00000851 0.00001328 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.06038942 0.00035848 0.00011570 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05867756 -0.00174391 -0.00060448 0.00000105 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.04851380 0.00000446 0.00000807 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01065614 0.00045286 -0.00003047 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.20355474 0.00008492 -0.00012511 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21025971 -0.00018286 0.00018341 -0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21092778 -0.00017142 0.00014861 -0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.008 0.21676788 -0.00001384 0.00006614 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.25296450 0.00002120 0.00002421 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.008 0.25879148 -0.00032015 0.00029139 -0.00000009 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26025776 -0.00028418 0.00026922 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.008 0.26642813 -0.00006072 0.00000835 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.008 0.27959099 -0.00013901 0.00013772 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28197057 -0.00028350 0.00031608 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.70603369 0.00151303 0.00134086 0.00000203 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.69315170 0.00009381 0.00010378 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.68111204 0.00162106 0.00147164 0.00000239 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.63682658 0.00067809 0.00063256 0.00000043 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.62381653 -0.00098368 -0.00096377 0.00000095 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.62210467 -0.00152169 -0.00146575 0.00000223 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.61194091 0.00074732 0.00071307 0.00000053 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.55277096 0.00011205 0.00010769 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35987236 0.00003563 0.00008610 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.35316739 -0.00007251 -0.00007697 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35249933 0.00008659 0.00007835 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.34665922 0.00009509 0.00001051 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.31046260 -0.00012376 -0.00013289 0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30463562 -0.00048979 -0.00058395 0.00000029 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30316935 0.00034130 0.00038633 0.00000013 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.29699898 0.00012143 0.00016254 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28383611 0.00038623 0.00041128 0.00000016 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28145654 -0.00048469 -0.00049579 0.00000024 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23530334 0.00013315 0.00013371 0.00000002 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23212084 -0.00017847 -0.00017895 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.01262254 0.00012763 0.00001166 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.03607838 -0.00104862 0.00022818 -0.00000024 VJTIM 2 Mu2.0023 In2.007 In1.009 0.03670909 -0.00035285 0.00006945 -0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.009 0.08535906 -0.00020047 0.00010917 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.76972391 -0.00057481 -0.00055412 0.00000032 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.75684192 -0.00127781 -0.00107958 0.00000138 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.74480227 -0.00065672 -0.00064377 0.00000042 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.70051680 -0.00014475 -0.00018152 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.68750675 -0.00144333 -0.00134391 0.00000194 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68579489 0.00726149 0.00692583 0.00005029 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.67563113 -0.00014323 -0.00018100 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61646118 -0.00208590 -0.00211026 0.00000440 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.42356258 -0.00026364 -0.00032531 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.41685761 0.00000761 0.00007502 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.41618955 -0.00011250 -0.00002357 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.41034944 -0.00000769 0.00011836 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.37415282 0.00023912 0.00026398 0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36832584 0.00051179 0.00052326 0.00000027 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.36685957 0.00038004 0.00045973 0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.36068920 -0.00011085 -0.00018695 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34752633 0.00036077 0.00037777 0.00000014 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.34514676 0.00057375 0.00036094 0.00000021 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29899356 0.00028193 0.00022510 0.00000006 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.29581107 0.00022411 0.00037712 0.00000008 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.07631276 0.00032636 0.00010631 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.02761184 0.00392285 0.00060796 0.00000238 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.02698113 -0.00015910 -0.00002779 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.010 0.02166884 0.00174456 -0.00022648 -0.00000040 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.77740203 0.00094612 0.00081125 0.00000077 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.76452004 -0.00013507 -0.00011377 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.75248038 0.00101121 0.00088496 0.00000089 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.70819491 0.00020252 0.00018583 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69518487 -0.00004445 -0.00005089 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69347300 0.00086918 0.00080623 0.00000070 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.68330924 0.00022551 0.00020985 0.00000005 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.62413930 -0.00024531 -0.00024435 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.43124070 -0.00004296 -0.00001880 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42453573 -0.00018387 -0.00021236 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42386767 0.00017516 0.00021602 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.41802756 0.00005339 0.00001577 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38183094 -0.00002838 -0.00004683 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.37600396 -0.00032450 -0.00037829 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37453769 0.00032893 0.00038135 0.00000013 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.36836732 0.00008131 0.00011683 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.35520445 0.00003942 0.00003664 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35282488 0.00003336 0.00000930 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.30667168 -0.00006369 -0.00007786 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30348918 0.00009519 0.00012511 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.08399088 0.00005466 0.00002101 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.03528996 -0.00034312 -0.00006556 0.00000002 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.03465924 -0.00047111 -0.00009075 0.00000004 VJTIM 2 Mu2.0024 In2.007 In1.011 0.01399072 0.00011443 -0.00000981 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.84117759 0.00006417 0.00006736 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.82829560 -0.00099507 -0.00083109 0.00000083 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.81625595 0.00012601 0.00012224 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.77197048 0.00013792 0.00015711 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.75896043 -0.00007723 -0.00005701 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.75724857 -0.00573134 -0.00514855 0.00002951 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.74708481 0.00016943 0.00018857 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.68791487 0.00248590 0.00231000 0.00000574 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.49501627 -0.00000948 -0.00002225 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.48831130 0.00003436 0.00006105 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.48764323 0.00010844 0.00016604 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.48180313 -0.00003216 -0.00002133 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44560651 0.00006860 0.00006428 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.43977953 0.00002455 0.00000152 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.43831325 0.00006193 0.00007825 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.43214288 -0.00004681 -0.00004461 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.41898002 -0.00001114 -0.00001725 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.41660044 0.00008344 0.00043829 0.00000004 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37044724 0.00000432 -0.00000667 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.36726475 0.00032537 0.00013774 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.14776644 0.00035853 0.00030474 0.00000011 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.09906553 0.00034179 0.00018274 0.00000006 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.09843481 0.00031038 0.00018163 0.00000006 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.04978485 0.00021301 0.00006132 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.86562228 0.00130283 0.00100373 0.00000131 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.85274028 -0.00010129 -0.00008861 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.84070063 0.00137615 0.00107451 0.00000148 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.79641516 0.00010341 0.00013064 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78340512 0.00126131 0.00105220 0.00000133 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.78169325 0.00053765 0.00040196 0.00000022 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.77152949 0.00010639 0.00012993 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.71235955 0.00014124 0.00014389 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51946095 -0.00022661 -0.00015643 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51275598 -0.00024319 -0.00029328 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.51208792 0.00022429 0.00024301 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.50624781 0.00017121 0.00009767 0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.47005119 0.00008605 0.00005602 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46422421 -0.00016837 -0.00019803 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46275794 0.00019307 0.00023237 0.00000004 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.45658756 0.00000422 0.00003498 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44342470 -0.00043938 -0.00047970 0.00000021 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.44104513 0.00035798 0.00042089 0.00000015 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39489192 -0.00029440 -0.00034777 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39170943 0.00028049 0.00030798 0.00000009 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.17221113 -0.00050987 -0.00041795 0.00000021 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.12351021 0.00012922 0.00012802 0.00000002 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.12287949 -0.00075151 -0.00047962 0.00000036 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.07422953 0.00038993 0.00017151 0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.89224941 -0.00090006 -0.00067574 0.00000061 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.87936742 -0.00208371 -0.00160349 0.00000334 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.86732777 -0.00087803 -0.00067964 0.00000060 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.82304230 -0.00018842 -0.00015759 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.81003225 0.00068662 0.00054693 0.00000038 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80832039 -0.00737263 -0.00634954 0.00004681 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.79815663 -0.00018239 -0.00016024 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73898668 0.00187689 0.00174574 0.00000328 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.54608808 -0.00020230 -0.00021236 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53938311 0.00020318 0.00017875 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53871505 0.00014938 0.00018917 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.53287494 -0.00009443 -0.00004129 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.49667832 0.00038591 0.00038796 0.00000015 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.49085134 0.00076375 0.00074008 0.00000057 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48938507 0.00051167 0.00058306 0.00000030 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.48321470 -0.00024742 -0.00028391 0.00000007 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.47005183 -0.00029103 -0.00029951 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46767226 -0.00089120 -0.00069171 0.00000062 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.42151906 -0.00014597 -0.00024431 0.00000004 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41833657 -0.00017382 -0.00033964 0.00000006 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.19883826 -0.00269404 -0.00221017 0.00000595 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.15013735 0.00313596 0.00234296 0.00000735 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.14950663 -0.00163429 -0.00121589 0.00000199 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.10085666 0.00104487 0.00059585 0.00000062 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.90935803 0.00030677 0.00025597 0.00000008 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.89647604 -0.00224461 -0.00187803 0.00000422 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.88443638 0.00039763 0.00034889 0.00000014 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.84015091 0.00005655 0.00006086 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82714087 -0.00057438 -0.00053465 0.00000031 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82542900 0.00111837 0.00097352 0.00000109 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.81526524 0.00007767 0.00008795 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75609530 -0.00053091 -0.00046414 0.00000025 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.56319670 0.00026365 0.00024950 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55649173 0.00036678 0.00048627 0.00000018 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55582367 0.00050329 0.00062405 0.00000031 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.54998356 -0.00010057 -0.00017556 0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.51378694 -0.00021891 -0.00020846 0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50795996 -0.00032970 -0.00026806 0.00000009 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50649369 -0.00029637 -0.00022997 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.50032332 0.00009866 0.00014694 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48716045 -0.00015016 -0.00025888 0.00000004 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48478088 -0.00003280 -0.00014710 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43862768 -0.00017733 -0.00013277 0.00000002 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43544518 -0.00012568 -0.00006048 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.21594688 0.00296924 0.00271339 0.00000806 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.16724596 -0.00249100 -0.00194046 0.00000483 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.16661524 0.00271715 0.00214461 0.00000583 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.11796528 -0.00123624 -0.00076159 0.00000094 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.94119994 0.00228234 0.00172781 0.00000394 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.92831795 0.00051729 0.00039782 0.00000021 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.91627830 0.00238146 0.00183495 0.00000437 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.87199283 0.00049849 0.00044709 0.00000022 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.85898278 0.00084024 0.00066331 0.00000056 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.85727092 0.00190215 0.00150722 0.00000287 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.84710716 0.00052948 0.00047747 0.00000025 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.78793721 -0.00024862 -0.00021310 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.59503861 0.00004073 0.00015094 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.58833364 -0.00049103 -0.00045602 0.00000022 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.58766558 0.00028742 0.00025929 0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.58182547 0.00006012 -0.00012914 -0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.54562885 -0.00010205 -0.00017340 0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.53980187 -0.00042388 -0.00039174 0.00000017 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.53833560 0.00038404 0.00043268 0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.53216523 0.00010121 0.00023351 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.51900236 -0.00020651 -0.00023802 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.51662279 0.00044815 0.00044388 0.00000020 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.47046959 -0.00033502 -0.00032143 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.46728710 0.00035158 0.00041596 0.00000015 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.24778879 0.00010042 0.00005032 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.19908787 -0.00229906 -0.00193391 0.00000445 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.19845716 -0.00070816 -0.00062155 0.00000044 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.14980719 -0.00116308 -0.00083936 0.00000098 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.96618300 -0.00000288 -0.00001733 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.95330101 -0.00163140 -0.00130387 0.00000213 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.94126136 0.00007721 0.00002137 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.89697589 0.00000117 0.00000310 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.88396584 -0.00027644 -0.00024652 0.00000007 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.88225398 -0.00108364 -0.00088416 0.00000096 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.87209022 0.00001939 0.00000693 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.81292028 0.00026682 0.00023771 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.62002168 -0.00036044 -0.00027845 0.00000010 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.61331671 0.00014825 0.00010835 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.61264864 0.00033752 0.00037825 0.00000013 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.60680854 0.00015543 0.00017513 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.57061192 0.00031699 0.00025485 0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.56478494 -0.00038555 -0.00057235 0.00000022 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.56331866 -0.00009689 -0.00002203 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.55714829 -0.00012041 -0.00014746 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54398543 -0.00018706 -0.00018185 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54160585 -0.00013901 -0.00009256 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49545265 0.00007975 -0.00004694 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49227016 -0.00003343 -0.00005025 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.27277185 -0.00001213 -0.00002734 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.22407094 0.00288107 0.00265544 0.00000765 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.22344022 -0.00002309 -0.00003744 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.17479026 0.00277882 0.00223297 0.00000621 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.17123431 -0.00014102 -0.00010922 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.15835232 -0.00000480 -0.00000592 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.14631266 -0.00015346 -0.00010713 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.10202720 0.00009577 0.00005246 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.08901715 0.00008153 0.00003667 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.08730529 0.00030980 0.00014194 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.07714153 0.00008942 0.00003882 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.01797158 0.00004018 0.00000442 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.17492702 -0.00000382 0.00000549 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.18163199 0.00005677 -0.00004399 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18230005 -0.00003287 0.00002533 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18814016 -0.00001099 0.00000364 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.22433678 -0.00016602 0.00017003 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23016376 0.00015340 -0.00014226 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23163003 -0.00004791 0.00004163 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23780040 0.00015395 -0.00016347 -0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25096327 -0.00011515 0.00010674 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25334284 0.00020015 -0.00018724 -0.00000004 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29949604 0.00005783 -0.00006838 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.18882540 0.00004048 0.00006090 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.17594341 0.00002663 0.00000825 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.16390375 0.00005736 0.00006813 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.11961829 0.00004507 0.00001757 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10660824 0.00005508 0.00002974 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.10489638 -0.00099069 -0.00058542 0.00000058 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.09473262 0.00003964 0.00001120 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.03556267 -0.00026694 -0.00006054 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.008 0.15733593 0.00002011 -0.00002717 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.16404090 -0.00009030 0.00007916 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.16470896 -0.00003422 0.00002926 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.17054907 0.00000578 0.00000619 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.20674569 0.00003578 -0.00010177 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.21257267 -0.00015073 0.00012395 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.008 0.21403894 0.00002005 -0.00002658 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.22020931 0.00002919 0.00004720 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.23337218 -0.00010472 0.00009778 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23575175 -0.00017397 0.00015478 -0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.008 0.28190495 -0.00001526 0.00002266 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28508745 0.00006629 -0.00002621 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.75225250 0.00086459 0.00074464 0.00000064 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.73937051 0.00008332 0.00008592 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.72733086 0.00093108 0.00081903 0.00000076 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.68304539 -0.00045529 -0.00043658 0.00000020 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.67003534 -0.00027768 -0.00026274 0.00000007 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.66832348 -0.00073633 -0.00067485 0.00000050 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.65815972 -0.00045382 -0.00045268 0.00000021 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.59898978 -0.00008521 -0.00008271 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.40609118 -0.00003496 -0.00002391 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.39938621 -0.00005047 -0.00005042 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39871814 0.00007162 0.00006855 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39287804 0.00009960 0.00009391 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.35668142 0.00011668 0.00018808 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.35085444 -0.00026098 -0.00030149 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34938816 0.00010788 0.00012347 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.34321779 -0.00000409 -0.00012281 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.33005493 0.00030763 0.00030464 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.32767535 -0.00044520 -0.00044224 0.00000020 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.28152215 -0.00001858 -0.00002811 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.27833966 -0.00003595 -0.00001090 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.05884135 0.00001726 0.00000603 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.01014044 -0.00061948 -0.00003062 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.00950972 -0.00044423 -0.00002106 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.009 0.03914024 0.00053526 -0.00013479 -0.00000007 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.81594273 -0.00034996 -0.00032603 0.00000011 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.80306073 -0.00081150 -0.00067754 0.00000055 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.79102108 -0.00038664 -0.00037365 0.00000014 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.74673561 -0.00020751 -0.00017133 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.73372557 0.00013896 0.00014737 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.73201370 0.00432849 0.00403204 0.00001745 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.72184994 -0.00022246 -0.00019346 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.66268000 0.00131731 0.00130528 0.00000172 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.46978140 0.00002977 -0.00000662 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.46307643 -0.00000314 0.00004577 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.46240837 -0.00004956 -0.00003232 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.45656826 -0.00013789 -0.00011051 0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.42037164 -0.00037450 -0.00043059 0.00000016 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.41454466 0.00026208 0.00023142 0.00000006 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.41307839 0.00020350 0.00009957 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.40690801 0.00010950 0.00023949 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.39374515 0.00026036 0.00025676 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39136558 0.00043706 0.00041712 0.00000018 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.34521237 0.00016953 0.00020516 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34202988 0.00025855 -0.00012494 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.12253158 0.00002794 0.00000122 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.07383066 0.00119347 0.00050569 0.00000060 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.07319994 -0.00058555 -0.00015389 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.02454998 -0.00411150 -0.00057060 0.00000235 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.82362084 0.00050425 0.00042304 0.00000021 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.81073885 -0.00005633 -0.00004723 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.79869920 0.00054159 0.00046215 0.00000025 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.75441373 -0.00030704 -0.00028034 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.74140368 0.00010513 0.00009677 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73969182 0.00057071 0.00052183 0.00000030 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.72952806 -0.00031273 -0.00029178 0.00000009 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.67035811 0.00015828 0.00015251 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.47745951 -0.00005714 -0.00005685 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.47075454 -0.00011618 -0.00011354 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.47008648 0.00009698 0.00009939 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.46424637 0.00007393 0.00007915 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42804975 0.00002174 0.00008882 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.42222278 -0.00014216 -0.00016301 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.42075650 0.00009025 0.00008241 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.41458613 -0.00005031 -0.00013512 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.40142326 0.00004103 0.00004350 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39904369 0.00001219 0.00000984 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.35289049 -0.00008706 -0.00010375 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34970800 0.00013957 0.00011279 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.13020969 0.00002625 0.00001407 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.08150878 -0.00023418 -0.00007832 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.08087806 -0.00022685 -0.00007519 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.03222809 -0.00021889 -0.00004090 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.88739641 0.00004423 0.00004645 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.87451442 -0.00066832 -0.00054827 0.00000037 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.86247476 0.00008821 0.00008515 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.81818930 0.00005597 0.00007060 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.80517925 0.00038708 0.00036534 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80346739 -0.00370173 -0.00326000 0.00001207 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.79330363 0.00003889 0.00005657 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.73413368 -0.00159887 -0.00146170 0.00000234 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.54123508 0.00001865 0.00000021 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53453011 0.00002355 0.00004540 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.53386205 0.00003143 0.00004542 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.52802194 -0.00003845 -0.00001575 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.49182532 -0.00004788 -0.00005944 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48599834 0.00001856 -0.00000188 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.48453207 -0.00004943 -0.00011441 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.47836170 0.00000436 0.00000852 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46519883 -0.00003182 -0.00003188 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.46281926 0.00020137 0.00021520 0.00000004 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41666606 0.00000804 0.00001537 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41348356 -0.00062577 -0.00015224 0.00000010 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.19398526 -0.00004260 -0.00003082 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.14528434 0.00011850 0.00008647 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.14465363 -0.00052825 -0.00041412 0.00000022 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.09600366 -0.00042716 -0.00021781 0.00000009 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.91184109 0.00071708 0.00055026 0.00000039 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.89895910 0.00000818 -0.00000621 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.88691945 0.00075997 0.00058971 0.00000045 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.84263398 -0.00026181 -0.00019761 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82962393 0.00045514 0.00035364 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.82791207 0.00029457 0.00019669 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.81774831 -0.00027583 -0.00020615 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.75857836 -0.00008171 -0.00007855 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.56567976 -0.00009946 -0.00006956 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.55897479 -0.00017194 -0.00016206 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.55830673 0.00013827 0.00010691 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.55246662 0.00009159 0.00007308 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.51627000 -0.00013390 -0.00005797 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51044302 -0.00004986 -0.00006651 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.50897675 0.00004672 0.00006017 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.50280638 -0.00000832 -0.00007287 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.48964351 -0.00033652 -0.00031585 0.00000011 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48726394 0.00033712 0.00031840 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.44111074 -0.00024195 -0.00027095 0.00000007 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43792825 0.00027449 0.00034463 0.00000009 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.21842994 -0.00007205 -0.00005547 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.16972902 0.00005663 0.00005658 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.16909831 0.00063411 0.00050175 0.00000032 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.12044834 -0.00077559 -0.00052413 0.00000041 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.93846823 -0.00052801 -0.00038963 0.00000021 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.92558623 -0.00120261 -0.00091925 0.00000111 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.91354658 -0.00050524 -0.00038485 0.00000019 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.86926111 0.00011223 0.00012349 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.85625107 0.00086543 0.00069300 0.00000060 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85453920 -0.00431662 -0.00363205 0.00001568 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.84437544 0.00008168 0.00010833 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.78520550 -0.00113422 -0.00101870 0.00000116 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.59230690 0.00013417 0.00007889 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.58560193 0.00002800 0.00001074 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.58493387 -0.00003767 -0.00002483 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.57909376 -0.00026588 -0.00020824 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.54289714 -0.00046133 -0.00045162 0.00000021 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.53707016 0.00039063 0.00033603 0.00000013 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.53560389 0.00000790 -0.00001955 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.52943352 0.00017974 0.00021300 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.51627065 -0.00032797 -0.00033503 0.00000011 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51389108 -0.00074458 -0.00072102 0.00000054 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.46773787 -0.00009342 -0.00006930 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46455538 0.00006223 0.00048285 0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.24505708 -0.00044876 -0.00039100 0.00000018 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.19635616 0.00133903 0.00117705 0.00000158 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.19572544 0.00209590 0.00188545 0.00000395 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.14707548 -0.00300112 -0.00219653 0.00000659 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.95557684 0.00025460 0.00019251 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.94269485 -0.00169646 -0.00136869 0.00000232 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.93065520 0.00031635 0.00025872 0.00000008 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.88636973 -0.00003402 -0.00004048 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.87335968 0.00154917 0.00126118 0.00000195 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.87164782 0.00054368 0.00046661 0.00000025 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.86148406 -0.00006917 -0.00007208 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.80231411 0.00042564 0.00037374 0.00000016 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.60941551 -0.00004230 -0.00003018 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.60271054 0.00028628 0.00032897 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.60204248 0.00027727 0.00023596 0.00000007 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.59620238 0.00008033 0.00007993 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.56000575 0.00035093 0.00032625 0.00000011 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.55417878 -0.00020850 -0.00014700 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.55271250 -0.00028106 -0.00047009 0.00000013 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.54654213 -0.00013083 -0.00019613 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.53337926 -0.00022276 -0.00016645 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53099969 -0.00015068 -0.00015074 0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.48484649 -0.00012279 -0.00015762 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48166400 0.00019504 0.00004402 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.26216569 0.00002859 0.00003011 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.21346478 -0.00075527 -0.00072106 0.00000054 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.21283406 -0.00397262 -0.00361003 0.00001434 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.16418409 0.00291563 0.00222696 0.00000649 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.98741876 0.00129589 0.00096899 0.00000126 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.97453676 0.00040433 0.00030037 0.00000012 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.96249711 0.00135663 0.00103229 0.00000140 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.91821164 -0.00053894 -0.00042568 0.00000023 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.90520160 0.00005846 0.00002834 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.90348973 0.00115199 0.00088351 0.00000102 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.89332597 -0.00054881 -0.00043968 0.00000024 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.83415603 0.00014904 0.00012533 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.64125743 -0.00009557 -0.00005323 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.63455246 -0.00031423 -0.00024935 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.63388440 0.00015478 0.00011950 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.62804429 0.00013276 0.00010394 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.59184767 0.00012102 0.00029304 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.58602069 -0.00020058 -0.00016243 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.58455442 0.00010333 0.00015250 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.57838404 -0.00003019 -0.00028094 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.56522118 -0.00011740 -0.00010318 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56284161 0.00039027 0.00035869 0.00000014 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.51668840 -0.00024897 -0.00030656 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51350591 0.00027400 0.00025714 0.00000007 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.29400761 0.00026519 0.00023025 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.24530669 -0.00055162 -0.00056468 0.00000031 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.24467597 -0.00024625 -0.00023707 0.00000006 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.19602601 0.00224807 0.00186422 0.00000419 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.01240182 0.00001118 -0.00000259 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.99951983 -0.00114650 -0.00089176 0.00000102 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.98748017 0.00006637 0.00002192 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.94319471 0.00001021 0.00001303 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.93018466 0.00093683 0.00073991 0.00000069 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.92847280 -0.00071868 -0.00057400 0.00000041 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.91830904 -0.00000956 0.00000260 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.85913909 -0.00014221 -0.00012290 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.66624049 -0.00007986 -0.00005904 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.65953552 0.00013454 0.00009249 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65886746 0.00022286 0.00016985 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65302735 0.00005296 0.00004182 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.61683073 -0.00058127 -0.00045150 0.00000026 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61100375 -0.00014255 -0.00026840 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60953748 -0.00000098 -0.00014658 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60336711 0.00022631 0.00023868 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.59020424 -0.00015432 -0.00014174 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.58782467 -0.00014333 -0.00012469 0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54167147 -0.00005644 -0.00000533 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.53848897 0.00003645 0.00009248 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.31899067 -0.00046191 -0.00039767 0.00000018 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.27028975 0.00037768 0.00045260 0.00000017 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.26965904 0.00047863 0.00048093 0.00000023 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.22100907 -0.00498226 -0.00448382 0.00002234 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.18323150 0.00002610 0.00002073 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.17034951 -0.00013676 -0.00011316 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.15830986 -0.00000060 0.00000058 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.11402439 -0.00001712 -0.00000998 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.10101434 -0.00059196 -0.00030347 0.00000018 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.09930248 0.00063274 0.00031530 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.08913872 -0.00000056 -0.00000061 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.02996878 0.00003414 0.00000650 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.16292982 -0.00001719 0.00001128 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.16963479 0.00008504 -0.00005172 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17030285 0.00008697 -0.00005060 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.17614296 -0.00002040 0.00001815 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.21233958 0.00002142 -0.00002041 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21816656 0.00050994 -0.00046324 -0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21963284 0.00046974 -0.00042812 -0.00000020 VJTIM 2 Mu2.0016 In2.009 In1.007 0.22580321 -0.00000636 0.00000719 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23896607 0.00037751 -0.00035520 -0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24134565 0.00043684 -0.00041124 -0.00000018 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28749885 0.00005334 -0.00005352 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29068134 0.00006247 -0.00006120 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.20082259 0.00002802 0.00000417 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.18794060 -0.00002560 -0.00001717 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.17590095 0.00004207 0.00001290 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.13161548 -0.00002135 -0.00001446 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11860543 -0.00053883 -0.00032429 0.00000017 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11689357 -0.00017279 -0.00007758 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.10672981 -0.00000803 -0.00000463 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.04755987 -0.00002063 -0.00000586 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.14533873 0.00002088 -0.00001285 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15204370 -0.00004547 0.00003814 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15271177 0.00008510 -0.00004726 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.15855187 -0.00001518 0.00001066 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.19474849 0.00001994 -0.00001517 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20057547 -0.00024134 0.00019749 -0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.008 0.20204175 0.00040746 -0.00033764 -0.00000014 VJTIM 2 Mu2.0016 In2.009 In1.008 0.20821212 0.00000421 -0.00000467 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22137498 0.00034801 -0.00032641 -0.00000011 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22375456 -0.00018615 0.00015650 -0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.008 0.26990776 0.00005179 -0.00005235 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.27309025 -0.00003319 0.00003205 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.76424970 -0.00006169 -0.00005170 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.75136771 0.00043177 0.00037714 0.00000016 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.73932805 -0.00000617 -0.00000755 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.69504259 0.00003890 0.00003671 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.68203254 0.00166666 0.00154850 0.00000258 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.68032068 -0.00161364 -0.00148102 0.00000239 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.67015692 -0.00000516 -0.00000341 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.61098697 0.00005008 0.00004123 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.41808837 0.00000115 -0.00000352 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.41138340 0.00010994 0.00010566 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41071534 0.00013730 0.00015179 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.40487523 0.00007679 0.00008933 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.36867861 -0.00003279 -0.00004079 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36285163 -0.00078043 -0.00091285 0.00000071 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36138536 -0.00071109 -0.00081657 0.00000058 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35521499 0.00001385 0.00001939 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34205212 -0.00088776 -0.00096502 0.00000086 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33967255 -0.00091841 -0.00099258 0.00000091 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29351935 -0.00016368 -0.00015313 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.29033685 -0.00015753 -0.00014078 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.07083855 0.00001550 0.00000686 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.02213763 -0.00099592 -0.00012255 0.00000012 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.02150692 0.00090234 0.00010482 0.00000009 VJTIM 2 Mu2.0024 In2.009 In1.009 0.02714305 0.00032003 -0.00004462 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.82793992 -0.00038226 -0.00025352 0.00000010 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.81505793 0.00019700 0.00014855 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.80301828 -0.00045912 -0.00031569 0.00000014 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.75873281 0.00007612 0.00007369 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.74572276 0.00159547 0.00138331 0.00000221 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74401090 0.00051786 0.00038880 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.73384714 0.00002476 0.00003014 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67467719 0.00012173 0.00011736 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.48177859 0.00021927 0.00019565 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.47507362 0.00013008 0.00014068 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.47440556 0.00001264 -0.00000020 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.46856545 -0.00030505 -0.00028012 0.00000009 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.43236883 0.00002451 0.00001436 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.42654185 0.00045609 0.00052340 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.010 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2 Mu2.0004 In2.009 In1.011 -0.76641092 -0.00001825 -0.00001516 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75340088 -0.00016812 -0.00011882 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.75168901 0.00029031 0.00022075 0.00000006 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.74152525 -0.00001845 -0.00001635 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.68235531 -0.00008669 -0.00010120 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48945671 0.00005741 0.00005493 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48275174 -0.00010847 -0.00008687 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48208368 -0.00012945 -0.00011431 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.47624357 0.00001238 0.00001743 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.44004695 -0.00001851 -0.00002684 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43421997 -0.00052273 -0.00060704 0.00000032 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43275370 -0.00063531 -0.00073337 0.00000047 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.42658333 0.00000584 0.00001118 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41342046 0.00000484 0.00001404 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41104089 0.00011007 0.00012664 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36488769 0.00000945 0.00001738 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36170519 0.00001365 0.00002301 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.14220689 0.00067587 0.00041758 0.00000028 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.09350597 -0.00068726 -0.00033499 0.00000023 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.09287525 0.00081285 0.00038922 0.00000032 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.04422529 0.00027734 0.00006438 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.89939360 -0.00017369 -0.00010486 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.88651161 0.00018092 0.00013016 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.87447196 -0.00019230 -0.00012167 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.83018649 0.00002883 0.00001352 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.81717644 0.00000420 0.00002459 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.81546458 0.00080028 0.00069352 0.00000056 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.80530082 0.00002448 0.00001168 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74613088 -0.00010541 -0.00009374 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.55323228 0.00010543 0.00007883 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54652731 0.00010512 0.00006554 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54585925 -0.00011717 -0.00009421 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.54001914 -0.00011035 -0.00008290 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50382252 -0.00000254 -0.00000107 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.49799554 -0.00001017 -0.00000445 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49652926 -0.00011759 -0.00012840 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.49035889 0.00000180 0.00000088 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.47719603 -0.00002901 -0.00003639 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47481645 0.00015896 0.00015425 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.42866325 0.00000217 0.00000287 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42548076 0.00004868 0.00002866 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.20598245 0.00007901 0.00005941 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.15728154 -0.00000944 -0.00000939 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.15665082 0.00018782 0.00013967 0.00000003 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.10800086 0.00004283 0.00002342 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.92383829 -0.00015110 -0.00011822 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.91095629 0.00079920 0.00047995 0.00000038 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.89891664 -0.00015327 -0.00011995 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.85463117 -0.00009503 -0.00007877 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.84162113 -0.00211731 -0.00169788 0.00000359 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83990926 0.00160532 0.00128781 0.00000207 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.82974550 -0.00004617 -0.00004014 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.77057556 0.00003103 0.00004245 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.57767696 0.00008660 0.00008787 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.57097199 0.00002942 -0.00003482 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.57030393 -0.00010488 -0.00017799 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.56446382 -0.00002981 -0.00003113 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.52826720 -0.00000115 -0.00000571 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.52244022 -0.00035737 -0.00037498 0.00000013 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.52097395 -0.00043732 -0.00048018 0.00000021 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.51480358 0.00000525 0.00000870 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.50164071 0.00111581 0.00117004 0.00000131 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49926114 0.00087353 0.00091792 0.00000080 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45310793 0.00018414 0.00018673 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44992544 0.00009902 0.00009034 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.23042714 0.00089898 0.00077685 0.00000070 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.18172622 -0.00045388 -0.00036715 0.00000017 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.18109550 0.00052738 0.00043846 0.00000023 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.13244554 0.00023685 0.00015629 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.95046542 -0.00086496 -0.00054828 0.00000047 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.93758343 0.00030017 0.00021182 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.92554378 -0.00093578 -0.00060776 0.00000057 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.88125831 -0.00004021 -0.00002805 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.86824826 -0.00152243 -0.00117871 0.00000179 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86653640 -0.00116785 -0.00086952 0.00000102 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.85637264 -0.00002117 -0.00001236 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79720269 -0.00010961 -0.00009731 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.60430409 0.00050067 0.00044400 0.00000022 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59759912 0.00046506 0.00049666 0.00000023 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59693106 -0.00038572 -0.00041368 0.00000016 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.59109095 -0.00057420 -0.00051525 0.00000030 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.55489433 0.00006670 0.00005021 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54906735 0.00053986 0.00058913 0.00000032 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.54760108 -0.00068840 -0.00074650 0.00000051 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.54143071 -0.00008430 -0.00007259 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52826784 0.00080214 0.00082429 0.00000066 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.52588827 -0.00087085 -0.00091385 0.00000080 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47973507 0.00013692 0.00014054 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.47655258 -0.00014403 -0.00015758 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.25705427 0.00014481 0.00013048 0.00000002 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.20835336 0.00068558 0.00058637 0.00000040 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.20772264 0.00091448 0.00080724 0.00000074 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.15907267 0.00012708 0.00009696 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.96757404 0.00018410 0.00010701 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.95469205 0.00024838 0.00018967 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.94265239 0.00020223 0.00012095 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.89836692 -0.00001948 -0.00001683 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88535688 -0.00046079 -0.00035481 0.00000016 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.88364502 -0.00002236 -0.00002445 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.87348125 -0.00000241 -0.00000493 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.81431131 0.00002589 0.00002413 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.62141271 -0.00012142 -0.00010186 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.61470774 -0.00023642 -0.00020949 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.61403968 0.00006952 0.00002618 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.60819957 0.00014540 0.00012968 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.57200295 -0.00002876 -0.00002266 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56617597 -0.00017046 -0.00018777 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.56470970 0.00019057 0.00019951 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.55853933 0.00003378 0.00003128 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54537646 0.00027405 0.00028570 0.00000008 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.54299689 0.00004777 0.00005345 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49684369 0.00004133 0.00003903 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49366119 -0.00000271 0.00000232 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.27416289 -0.00001831 -0.00002630 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.22546197 -0.00012464 -0.00010666 0.00000001 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.22483126 -0.00012190 -0.00010612 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.17618129 -0.00010616 -0.00008268 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.99941595 -0.00005664 -0.00005979 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.98653396 0.00075804 0.00045374 0.00000034 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.97449431 -0.00002757 -0.00004319 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.93020884 -0.00008061 -0.00006411 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.91719879 -0.00130788 -0.00099209 0.00000130 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.91548693 0.00153663 0.00115167 0.00000177 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.90532317 -0.00005050 -0.00004181 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.84615322 0.00002971 0.00003849 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.65325462 -0.00000014 -0.00000048 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.64654965 -0.00033924 -0.00028961 0.00000010 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.64588159 -0.00023211 -0.00022463 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.64004148 0.00009553 0.00008898 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.60384486 -0.00003662 -0.00004483 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.59801788 -0.00071912 -0.00076182 0.00000055 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.59655161 -0.00072937 -0.00078944 0.00000058 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.59038124 0.00001602 0.00002313 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.57721837 0.00067926 0.00068898 0.00000047 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.57483880 0.00088760 0.00088871 0.00000079 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.52868560 0.00012078 0.00012102 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.52550311 0.00010354 0.00010021 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.30600480 0.00119339 0.00112257 0.00000134 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.25730389 -0.00075032 -0.00073873 0.00000055 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.25667317 0.00076496 0.00078986 0.00000060 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.20802320 0.00014412 0.00012768 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.02439901 -0.00005671 -0.00004901 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.01151702 0.00034035 0.00022946 0.00000008 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.99947737 -0.00004285 -0.00003462 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.95519190 -0.00001688 -0.00001159 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.94218185 -0.00040907 -0.00030771 0.00000013 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.94046999 -0.00004723 -0.00002416 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.93030623 -0.00000882 -0.00000571 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.87113629 -0.00001544 -0.00001142 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.67823769 0.00006536 0.00006804 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.67153272 0.00006907 0.00002771 0.00000000 VJTIM 2 Mu2.0011 In2.009 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0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.23300627 0.00023463 0.00021269 0.00000005 ATVX 1 Mu1.0001 Se1.024 -0.27682350 -0.00000193 -0.00000216 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.26417805 -0.00000073 -0.00000014 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.20703889 0.00000014 -0.00000049 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.20633544 0.00000078 0.00000180 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.20437789 -0.00000164 -0.00000102 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.20036555 0.00000160 0.00000206 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.14546421 0.00000320 0.00000196 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.13777679 -0.00000159 -0.00000174 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.12702941 -0.00000047 -0.00000051 0.00000000 ATVX 1 Mu1.0010 Se1.024 -0.06428586 -0.00000199 -0.00000106 0.00000000 ATVX 1 Mu1.0011 Se1.024 -0.05997889 -0.00000042 -0.00000029 0.00000000 ATVX 1 Mu1.0012 Se1.024 -0.03027459 -0.00000235 -0.00000047 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.00587241 -0.00000276 0.00000014 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0.00011694 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.17908387 -0.00050979 0.00052162 -0.00000027 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.016 0.24230222 0.00084592 -0.00099039 -0.00000084 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.20871918 -0.00035840 0.00047644 -0.00000017 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.016 0.21750666 0.00007960 -0.00011465 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.016 0.22533144 -0.00035769 0.00052023 -0.00000019 VJAIP 1 Mu1.0004 Se2.016 In2.006 In1.016 0.28854979 0.00012197 -0.00016307 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.016 0.23472415 -0.00030079 0.00039437 -0.00000012 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.016 0.24351163 -0.00013928 0.00018415 -0.00000003 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.016 0.25133641 -0.00029270 0.00043166 -0.00000013 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.016 0.25916688 0.00084493 -0.00109397 -0.00000092 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.016 0.26795436 0.00016660 -0.00023617 -0.00000004 VJAIP 1 Mu1.0003 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0.00009503 -0.00011796 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.010 0.28751331 0.00000801 -0.00001317 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.010 0.29630079 -0.00042198 0.00051882 -0.00000022 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.27983520 -0.00026014 0.00032655 -0.00000008 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.011 0.28862267 -0.00009497 0.00012828 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.011 0.29644746 -0.00028500 0.00037168 -0.00000011 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.21605963 -0.00010518 0.00012305 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.22484711 -0.00036082 0.00041868 -0.00000015 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.012 0.23267189 -0.00011572 0.00014585 -0.00000002 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.012 0.29589024 -0.00049459 0.00068530 -0.00000034 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.25086983 -0.00000374 0.00000514 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.25965730 0.00006113 -0.00007373 0.00000000 VJAIP 1 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0.00039318 -0.00046676 -0.00000018 VJAIP 1 Mu1.0004 Se2.016 In2.007 In1.016 0.27692566 0.00079480 -0.00095942 -0.00000076 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.016 0.22310002 -0.00032889 0.00044326 -0.00000015 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.016 0.23188750 0.00000302 0.00000074 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.016 0.23971228 -0.00036106 0.00052687 -0.00000019 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.016 0.24754275 0.00041375 -0.00049907 -0.00000021 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.016 0.25633023 0.00002530 -0.00004528 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.016 0.26415501 0.00046998 -0.00057135 -0.00000027 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.016 0.25480286 -0.00006566 0.00008172 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.016 0.26359034 0.00011415 -0.00015096 -0.00000002 VJAIP 1 Mu1.0003 Se2.019 In2.007 In1.016 0.27141512 -0.00010875 0.00013018 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.016 0.26973315 -0.00015504 0.00019252 -0.00000003 VJAIP 1 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0.00024796 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.011 0.22161919 0.00002887 -0.00002901 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.011 0.23040666 0.00052134 -0.00062333 -0.00000032 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.011 0.23823145 0.00001444 -0.00001660 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.011 0.25642938 -0.00002428 0.00002800 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.011 0.26521686 -0.00008739 0.00009389 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.011 0.27304164 0.00000088 0.00000024 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.15784362 0.00013243 -0.00013217 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.012 0.16663110 0.00049096 -0.00046876 -0.00000023 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.012 0.17445588 0.00016201 -0.00017457 -0.00000003 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.012 0.23767423 -0.00018857 0.00019841 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.19265382 -0.00006090 0.00007082 0.00000000 VJAIP 1 Mu1.0002 Se2.015 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0.00003193 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.13339894 0.00003088 -0.00002450 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.013 0.14218641 0.00084145 -0.00072955 -0.00000061 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.013 0.15001120 0.00004363 -0.00004130 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.013 0.21322955 -0.00085134 0.00091255 -0.00000078 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.16820914 -0.00006968 0.00006792 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.013 0.17699661 0.00034836 -0.00033412 -0.00000012 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.013 0.18482140 -0.00003991 0.00004577 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.013 0.24803974 0.00070559 -0.00081856 -0.00000058 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.013 0.21445671 -0.00008930 0.00010540 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.013 0.22324418 0.00005535 -0.00006261 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.013 0.23106897 -0.00005218 0.00007206 0.00000000 VJAIP 1 Mu1.0004 Se2.016 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Se2.021 In2.009 In1.017 0.21934746 -0.00090362 0.00103035 -0.00000093 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.22717224 -0.00001822 0.00003386 0.00000000 VJAIP 1 Mu1.0004 Se2.021 In2.009 In1.017 0.29039059 -0.00005304 0.00005362 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.23029731 -0.00001150 0.00001339 0.00000000 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.23908479 0.00076472 -0.00088659 -0.00000068 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.24690957 0.00006695 -0.00007801 -0.00000001 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.23097967 -0.00006141 0.00008198 -0.00000001 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.23976714 -0.00140129 0.00168854 -0.00000237 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.24759193 -0.00012034 0.00015984 -0.00000002 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.27322251 -0.00000254 0.00001265 0.00000000 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.28200999 -0.00086189 0.00109340 -0.00000094 VJAIP 1 Mu1.0003 Se2.024 In2.009 In1.017 0.28983477 -0.00006741 0.00008840 -0.00000001 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.017 0.28040477 0.00001773 -0.00002961 0.00000000 VJAIP 1 Mu1.0002 Se2.025 In2.009 In1.017 0.28919225 0.00046877 -0.00061609 -0.00000029 VJAIP 1 Mu1.0003 Se2.025 In2.009 In1.017 0.29701703 0.00004700 -0.00006535 0.00000000 VJAIP 1 Mu1.0001 Se2.026 In2.009 In1.017 0.29969423 -0.00001033 0.00000884 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29895834 -0.00000597 0.00002016 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.27233120 0.00002693 -0.00002837 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25522259 0.00005676 -0.00007911 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28532644 0.00014856 -0.00021034 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29326339 0.00040005 -0.00049494 -0.00000020 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22338067 0.00007917 -0.00007211 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.016 0.29271403 -0.00026106 0.00026439 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25348453 0.00011293 -0.00014560 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26142147 -0.00009999 0.00012206 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28645107 -0.00020437 0.00026637 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29764742 0.00013232 -0.00016437 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.19839761 0.00004868 -0.00005293 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.26773097 -0.00011204 0.00012839 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.22850146 0.00006649 -0.00008050 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.004 In1.017 0.29783483 -0.00017641 0.00021908 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.23643841 0.00011910 -0.00012126 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26146800 -0.00006430 0.00009133 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27266435 -0.00017017 0.00021556 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29699286 -0.00009073 0.00012513 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.26121331 0.00007947 -0.00009503 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.29131716 -0.00010660 0.00018008 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.29925411 -0.00015636 0.00021050 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.23676863 -0.00034973 0.00044701 -0.00000016 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.26687248 -0.00009399 0.00009625 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.27480943 0.00016169 -0.00024482 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.29983902 0.00006837 -0.00007771 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.21014149 0.00012975 -0.00015398 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.014 0.27947486 -0.00001617 0.00006753 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.24024535 0.00019920 -0.00026488 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.24818230 0.00044979 -0.00053236 -0.00000024 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.27321189 -0.00018302 0.00024136 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.28440824 0.00010923 -0.00011695 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.19303288 -0.00005714 0.00006144 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.26236624 0.00104216 -0.00132015 -0.00000138 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.22313673 -0.00006095 0.00007818 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.29247009 0.00049235 -0.00059649 -0.00000029 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.23107368 -0.00026834 0.00031108 -0.00000008 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.25610327 -0.00001833 0.00002079 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.26729962 0.00007859 -0.00009555 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29162813 0.00011739 -0.00015672 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.16119096 -0.00022743 0.00021805 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.23052433 0.00082540 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Se1.024 In2.005 In1.017 0.20554126 0.00031067 -0.00034891 -0.00000011 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16631175 -0.00001221 0.00001188 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.23564512 0.00004628 -0.00006132 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17424870 -0.00007640 0.00007208 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.24358207 0.00022416 -0.00035371 -0.00000008 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19927829 -0.00000287 0.00000163 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.26861166 -0.00009257 0.00008197 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.21047465 0.00008116 -0.00008762 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.27980801 -0.00038249 0.00040496 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23480315 0.00004251 -0.00005321 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24927832 0.00004326 -0.00005143 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.25807284 -0.00003857 0.00006029 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28235035 0.00001003 -0.00001415 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29167458 -0.00003968 0.00005650 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.26905899 -0.00005989 0.00008410 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29916285 -0.00001487 0.00002656 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.26138088 0.00063601 -0.00080798 -0.00000051 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.29148473 0.00021204 -0.00026617 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29942168 -0.00043458 0.00062008 -0.00000027 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.19760531 -0.00010517 0.00012182 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.012 0.26693867 0.00012232 -0.00017831 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.22770916 -0.00002416 0.00005622 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.012 0.29704253 0.00050267 -0.00065106 -0.00000033 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.23564611 0.00045145 -0.00054367 -0.00000025 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.26067570 0.00011149 -0.00015192 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.27187205 0.00007989 -0.00012238 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.29620056 0.00007254 -0.00009768 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17316063 0.00023771 -0.00023034 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.24249399 0.00115262 -0.00131672 -0.00000152 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20326448 0.00026496 -0.00029698 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.27259785 0.00112228 -0.00139054 -0.00000156 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21120143 -0.00036409 0.00040951 -0.00000015 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.28053479 -0.00146627 0.00184116 -0.00000270 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23623102 -0.00042558 0.00052910 -0.00000023 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24742737 -0.00016097 0.00019929 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.27175588 -0.00026675 0.00033246 -0.00000009 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28623105 -0.00056944 0.00074114 -0.00000042 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29502557 -0.00015581 0.00021458 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14653349 0.00025597 -0.00023542 -0.00000006 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.21586686 0.00119408 -0.00131509 -0.00000157 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.17663735 0.00003032 -0.00003997 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.24597071 0.00035234 -0.00044632 -0.00000016 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.18457430 -0.00053144 0.00056741 -0.00000030 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.25390766 -0.00143895 0.00171448 -0.00000247 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.20960389 -0.00031210 0.00035592 -0.00000011 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.27893725 -0.00160921 0.00200779 -0.00000323 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.22080024 -0.00014467 0.00015906 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.014 0.29013360 -0.00064075 0.00072007 -0.00000046 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.24512875 -0.00020435 0.00026318 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.25960392 -0.00037082 0.00049941 -0.00000019 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.26839844 0.00012480 -0.00020747 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.014 0.29267595 0.00004361 -0.00004040 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.12942488 -0.00035928 0.00029055 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.19875824 0.00023244 -0.00022884 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15952873 0.00002586 -0.00001711 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.22886209 0.00058804 -0.00065905 -0.00000039 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16746568 0.00056323 -0.00055207 -0.00000031 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.23679904 0.00066555 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Mu2.0002 Se1.024 In2.008 In1.014 0.15802391 -0.00021590 0.00019222 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.11879440 0.00015801 -0.00012346 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.18812776 -0.00007091 0.00007359 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.12673135 0.00074905 -0.00059306 -0.00000044 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.19606471 0.00029236 -0.00030463 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15176094 -0.00029570 0.00025984 -0.00000008 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.22109430 0.00026911 -0.00030163 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16295729 0.00031049 -0.00027644 -0.00000009 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.23229065 0.00006997 -0.00006590 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.18728580 -0.00010674 0.00010555 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.014 0.25661916 0.00019981 -0.00024166 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.014 0.20176097 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Mu2.0001 Se1.025 In2.008 In1.015 0.10168579 0.00001390 -0.00000179 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.17101915 -0.00014120 0.00012599 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.10962273 -0.00021477 0.00014475 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.17895610 -0.00020895 0.00020008 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13465232 -0.00009197 0.00007440 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.20398569 0.00005400 -0.00005019 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14584868 -0.00001403 -0.00000756 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21518204 0.00015965 -0.00018424 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17017718 -0.00008715 0.00008354 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.23951055 0.00009891 -0.00010440 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18465235 -0.00000851 -0.00001106 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.25398572 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Mu2.0001 Se1.039 In2.008 In1.015 0.29225160 -0.00007163 0.00007311 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.03974002 -0.00026333 0.00006574 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 0.10907338 -0.00027807 0.00018322 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 0.06984387 -0.00037453 0.00018037 -0.00000007 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.13917723 -0.00025464 0.00021606 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.07778082 -0.00019160 0.00010193 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.14711418 0.00013451 -0.00011733 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.10281041 0.00033649 -0.00022399 -0.00000008 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.17214377 0.00026489 -0.00025708 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.11400676 -0.00023490 0.00016630 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.18334012 0.00009229 -0.00008917 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.13833527 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Mu2.0002 Se1.027 In2.009 In1.012 0.26016892 0.00005183 -0.00006712 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.20203191 -0.00012525 0.00010830 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.27136528 0.00001296 -0.00001610 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.22636042 -0.00004734 0.00007269 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.012 0.29569378 0.00016853 -0.00022089 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.24083559 -0.00017695 0.00024473 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24963011 0.00014697 -0.00018253 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.27390762 -0.00011697 0.00015640 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.28323185 -0.00014818 0.00020811 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.29368271 -0.00028203 0.00036516 -0.00000010 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29964595 0.00018164 -0.00027731 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10332049 0.00006286 -0.00004070 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.17265385 0.00005842 -0.00005903 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13342434 -0.00009234 0.00007681 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.20275770 -0.00021464 0.00022151 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14136129 -0.00078988 0.00067619 -0.00000053 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.21069465 -0.00089141 0.00095270 -0.00000085 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16639088 -0.00005582 0.00006097 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23572424 0.00003216 -0.00003495 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17758723 -0.00005644 0.00004500 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24692059 0.00075046 -0.00087348 -0.00000066 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20191574 -0.00005363 0.00005945 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.27124910 0.00007043 -0.00008073 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21639091 -0.00001298 0.00001030 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28572427 0.00035012 -0.00042135 -0.00000015 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22518543 -0.00012380 0.00015357 -0.00000002 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.013 0.29451879 -0.00121061 0.00149231 -0.00000181 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24946294 0.00026394 -0.00030107 -0.00000008 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.25878717 -0.00020687 0.00026408 -0.00000005 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.26923803 0.00116353 -0.00145855 -0.00000170 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27520127 -0.00018499 0.00023284 -0.00000004 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.29268668 0.00010013 -0.00011209 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07669335 0.00054640 -0.00027354 -0.00000015 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.14602671 -0.00001913 0.00001643 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10679721 0.00019032 -0.00013628 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.17613057 -0.00020482 0.00019326 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11473415 0.00044381 -0.00033290 -0.00000015 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.18406752 -0.00058266 0.00056373 -0.00000033 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13976375 -0.00081794 0.00069036 -0.00000056 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.20909711 0.00007382 -0.00007589 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.15096010 0.00047820 -0.00042717 -0.00000020 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.22029346 0.00052056 -0.00056245 -0.00000029 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17528860 -0.00040317 0.00040227 -0.00000016 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.24462197 0.00011240 -0.00012910 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18976377 -0.00071064 0.00075780 -0.00000054 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25909714 0.00035965 -0.00041894 -0.00000015 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19855830 -0.00039029 0.00042723 -0.00000017 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26789166 -0.00083853 0.00098725 -0.00000083 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22283580 -0.00008802 0.00010152 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.29216917 0.00028333 -0.00034540 -0.00000010 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23216003 -0.00114380 0.00135056 -0.00000154 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24261089 -0.00031494 0.00039328 -0.00000012 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24857413 0.00178446 -0.00218171 -0.00000389 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.26605955 -0.00009060 0.00011209 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27410065 0.00010591 -0.00016472 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.29115490 -0.00003915 0.00003732 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29736303 0.00135468 -0.00171782 -0.00000233 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05958474 0.00002581 -0.00000863 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.12891810 -0.00032831 0.00026378 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08968859 0.00051910 -0.00029599 -0.00000015 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.15902195 -0.00043394 0.00041954 -0.00000018 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09762554 0.00074208 -0.00045957 -0.00000034 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.16695890 -0.00004084 0.00002706 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12265513 -0.00014632 0.00010636 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.19198849 0.00031462 -0.00033382 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13385148 -0.00081904 0.00066876 -0.00000055 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.20318484 0.00027509 -0.00027820 -0.00000008 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15817999 -0.00032197 0.00029145 -0.00000009 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22751335 0.00042165 -0.00049971 -0.00000021 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17265516 -0.00076954 0.00074494 -0.00000057 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.24198852 0.00087298 -0.00106290 -0.00000093 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18144968 0.00159590 -0.00161676 -0.00000258 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.25078304 -0.00027581 0.00032093 -0.00000009 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20572719 -0.00041774 0.00044664 -0.00000019 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.27506055 0.00006026 -0.00007562 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21505142 0.00009927 -0.00011592 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.28438478 0.00031191 -0.00037953 -0.00000012 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22550228 -0.00135181 0.00155889 -0.00000211 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.015 0.29483564 -0.00003290 0.00004552 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23146552 0.00078843 -0.00091785 -0.00000072 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24895093 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Mu2.0002 Se1.027 In2.009 In1.016 0.16014658 -0.00002346 0.00002360 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10200957 -0.00032271 0.00020613 -0.00000007 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.17134293 0.00042923 -0.00040688 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12633807 0.00001825 -0.00001317 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.19567144 -0.00000458 0.00001106 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14081324 0.00024208 -0.00020696 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.21014661 0.00010157 -0.00009879 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14960777 -0.00027929 0.00024768 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.21894113 -0.00069458 0.00075490 -0.00000052 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17388527 0.00016400 -0.00014646 -0.00000002 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.24321864 0.00022488 -0.00025727 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18320950 0.00009151 -0.00008310 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25254286 -0.00007679 0.00008687 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19366036 0.00116545 -0.00125086 -0.00000146 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26299373 0.00075152 -0.00090614 -0.00000068 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19962360 -0.00045567 0.00049971 -0.00000023 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.26895696 -0.00031418 0.00038911 -0.00000012 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21710902 0.00073222 -0.00079424 -0.00000058 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.28644238 0.00018817 -0.00019405 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22515012 -0.00016273 0.00019337 -0.00000003 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29448348 -0.00027383 0.00032381 -0.00000009 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24220437 -0.00008092 0.00012054 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24841250 -0.00012160 0.00013203 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.25752107 0.00051595 -0.00065034 -0.00000034 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28419569 -0.00076845 0.00097706 -0.00000075 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.00275976 0.00006472 -0.00000120 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.07209312 -0.00015236 0.00007338 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03286361 0.00014520 -0.00003185 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10219698 -0.00022272 0.00014908 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.04080056 0.00029397 -0.00007919 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.11013392 -0.00008678 0.00005062 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.06583015 -0.00020301 0.00008874 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.13516351 0.00014641 -0.00012001 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.07702650 -0.00036557 0.00018330 -0.00000007 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.14635987 0.00017823 -0.00014101 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10135501 -0.00016850 0.00010853 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.17068837 0.00020744 -0.00020589 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.11583018 -0.00039693 0.00028430 -0.00000011 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.18516354 0.00043390 -0.00045072 -0.00000020 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.12462470 0.00066109 -0.00050589 -0.00000033 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.19395807 -0.00021637 0.00021238 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.14890221 -0.00035026 0.00031054 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.21823557 0.00005094 -0.00005387 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.15822644 -0.00015348 0.00014462 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.22755980 0.00013198 -0.00014477 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.16867730 -0.00051794 0.00049729 -0.00000026 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.23801066 0.00008064 -0.00008294 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.17464054 0.00055377 -0.00055385 -0.00000031 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.24397390 -0.00027192 0.00029774 -0.00000008 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19212596 -0.00013367 0.00010371 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26145932 -0.00000476 0.00002062 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20016705 0.00038270 -0.00040388 -0.00000015 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.26950042 -0.00056008 0.00070109 -0.00000039 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.21722131 0.00022886 -0.00025855 -0.00000006 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.28655467 -0.00012572 0.00015846 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22342943 -0.00019616 0.00022039 -0.00000004 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29276279 -0.00029461 0.00040112 -0.00000012 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23253800 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Mu2.0002 Se2.014 In1.014 In1.013 0.28245454 0.00125104 -0.00156558 -0.00000196 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.24793137 0.00013884 -0.00016987 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.29417894 -0.00001064 0.00001423 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.18649404 0.00007770 -0.00009052 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.25582740 0.00075142 -0.00089637 -0.00000067 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.22130424 0.00019908 -0.00023549 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.29063760 0.00044814 -0.00054558 -0.00000024 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.26755181 0.00031920 -0.00044098 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.29355678 -0.00000137 0.00002796 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.29191092 -0.00024124 0.00029818 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.28423281 -0.00004654 0.00006670 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22045724 -0.00037073 0.00045157 -0.00000017 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.28979060 0.00046672 -0.00061893 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.25526744 0.00000291 0.00001559 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19601256 -0.00034450 0.00037089 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26534592 0.00042095 -0.00050103 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23082276 -0.00036998 0.00043550 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27707033 -0.00038241 0.00049985 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16938542 -0.00021813 0.00021407 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.23871878 0.00046817 -0.00054941 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.20419562 -0.00032207 0.00035991 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.27352898 -0.00018749 0.00022245 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.25044319 -0.00017655 0.00022759 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.27644816 -0.00019563 0.00024888 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.15227681 -0.00036625 0.00033027 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.22161017 0.00030119 -0.00034331 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.18708700 0.00037629 -0.00040312 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.25642037 -0.00001539 0.00004207 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.23333458 0.00080165 -0.00095086 -0.00000076 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25933954 -0.00015771 0.00020868 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28378228 0.00056695 -0.00071888 -0.00000041 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29104239 0.00078059 -0.00100084 -0.00000078 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.26006901 0.00011707 -0.00014388 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.29487921 -0.00011970 0.00015044 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.25239089 0.00003197 -0.00003259 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.28720109 0.00007061 -0.00008193 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.18861533 0.00000794 -0.00001016 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.25794869 0.00042803 -0.00054436 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.22342552 -0.00000850 -0.00000627 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.29275889 0.00002376 -0.00005368 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.26967310 0.00008064 -0.00012236 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.29567806 -0.00013223 0.00019162 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16417064 0.00026108 -0.00025898 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23350401 0.00075400 -0.00087054 -0.00000066 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19898084 0.00031424 -0.00035923 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26831421 0.00094447 -0.00113413 -0.00000107 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24522841 0.00023043 -0.00029611 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27123338 -0.00001339 0.00002369 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29567611 -0.00032961 0.00043596 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13754351 0.00034755 -0.00029714 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20687687 0.00072165 -0.00080139 -0.00000058 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17235371 0.00016327 -0.00016157 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24168707 0.00070171 -0.00081190 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21860128 -0.00008295 0.00010165 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.28793464 0.00016913 -0.00023338 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.24460625 0.00027807 -0.00036394 -0.00000010 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26904898 -0.00044078 0.00056837 -0.00000025 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27630909 0.00014622 -0.00019492 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.29123938 0.00010676 -0.00012054 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12043489 -0.00012016 0.00009580 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18976825 0.00020602 -0.00020803 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.15524509 -0.00042378 0.00039128 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22457845 -0.00011566 0.00012974 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20149266 -0.00035138 0.00038709 -0.00000014 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27082603 -0.00046562 0.00055853 -0.00000026 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22749763 -0.00005512 0.00008124 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29683099 0.00003241 -0.00005247 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25194036 0.00009037 -0.00011585 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25920047 -0.00032304 0.00040750 -0.00000013 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.27413076 -0.00015406 0.00019875 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.29815667 -0.00078447 0.00101609 -0.00000080 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08859298 0.00011580 -0.00007213 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.15792634 0.00033405 -0.00031058 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.12340318 0.00029513 -0.00023044 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.19273654 0.00052632 -0.00053501 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16965075 0.00026898 -0.00027896 -0.00000008 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.23898411 0.00022749 -0.00028107 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19565572 0.00005921 -0.00006346 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.26498908 0.00011537 -0.00018099 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22009845 -0.00006659 0.00007924 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.28943181 -0.00030217 0.00038549 -0.00000012 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22735856 0.00000583 -0.00000724 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.29669192 0.00002031 -0.00002517 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.24228885 0.00008101 -0.00010511 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.26631475 0.00029693 -0.00037827 -0.00000011 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.28605208 -0.00008746 0.00011678 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28673444 -0.00008439 0.00011171 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.009 0.29877617 -0.00009723 0.00012193 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23508595 -0.00007746 0.00009022 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26989614 0.00009458 -0.00011870 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22740783 0.00003780 -0.00004925 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29674119 0.00019626 -0.00025336 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26221803 0.00004861 -0.00006145 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16363226 -0.00016077 0.00015999 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23296562 0.00026165 -0.00030543 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19844246 0.00000016 0.00000064 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26777582 0.00003178 -0.00003944 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24469003 -0.00005699 0.00007919 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.27069500 -0.00002333 0.00003124 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29513773 0.00021196 -0.00028806 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13918758 -0.00007704 0.00006112 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20852094 0.00033705 -0.00037076 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17399778 -0.00008280 0.00007747 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24333114 0.00016878 -0.00019128 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22024535 -0.00012804 0.00014873 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28957871 -0.00040770 0.00049098 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24625032 -0.00000196 0.00000436 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27069305 0.00008829 -0.00009974 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27795316 -0.00008775 0.00011592 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29288345 0.00011556 -0.00015385 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11256045 -0.00004405 0.00002784 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18189381 0.00033830 -0.00034121 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14737064 -0.00007005 0.00006023 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21670401 0.00013306 -0.00014360 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19361822 -0.00004854 0.00004896 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26295158 -0.00029554 0.00033563 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21962318 -0.00005295 0.00006171 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28895654 0.00016666 -0.00021660 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24406592 0.00000606 0.00000308 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25132603 -0.00005014 0.00006386 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26625632 0.00002360 -0.00003174 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.29028222 -0.00010422 0.00013032 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09545183 -0.00025085 0.00015558 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16478519 0.00022100 -0.00020991 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13026203 0.00009772 -0.00008130 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19959539 0.00003964 -0.00003265 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17650960 0.00044257 -0.00043957 -0.00000019 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24584296 -0.00020249 0.00021736 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20251457 -0.00010496 0.00012359 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27184793 0.00009165 -0.00012676 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22695730 0.00038667 -0.00044777 -0.00000017 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29629066 -0.00034467 0.00044081 -0.00000015 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23421741 0.00041192 -0.00048248 -0.00000020 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24914770 -0.00031305 0.00035710 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27317360 0.00047607 -0.00059840 -0.00000028 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29291093 -0.00050302 0.00062150 -0.00000031 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29359329 0.00069588 -0.00090286 -0.00000063 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06360992 -0.00001477 0.00000640 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13294328 0.00017920 -0.00014475 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09842011 -0.00009056 0.00005530 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16775348 0.00013942 -0.00013063 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14466769 -0.00015607 0.00013669 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21400105 -0.00020777 0.00022190 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17067265 -0.00002362 0.00002605 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24000601 0.00003739 -0.00005456 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19511539 -0.00002876 0.00003535 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26444875 -0.00024326 0.00030628 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20237550 -0.00011050 0.00012069 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27170886 -0.00015698 0.00019232 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21730579 0.00009972 -0.00010524 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28663915 0.00036117 -0.00042953 -0.00000016 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24133169 -0.00014318 0.00017088 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26106902 0.00026296 -0.00032023 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26175137 -0.00009684 0.00012576 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.03862685 -0.00007072 0.00001828 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.10796021 0.00011529 -0.00007815 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07343705 0.00000292 -0.00000171 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.14277041 0.00002036 -0.00001272 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.11968462 0.00013544 -0.00010049 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.18901799 -0.00005889 0.00004961 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.14568959 -0.00002465 0.00002356 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.21502295 0.00004737 -0.00005799 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.17013232 0.00011652 -0.00011154 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.23946568 -0.00015911 0.00018605 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.17739243 0.00010845 -0.00010734 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.24672580 -0.00007710 0.00008844 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19232272 -0.00013968 0.00014075 -0.00000002 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.26165609 0.00006492 -0.00006434 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21634863 0.00007893 -0.00008650 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.28568199 -0.00013814 0.00018153 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23608595 -0.00018636 0.00021431 -0.00000004 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.23676831 0.00023195 -0.00027631 -0.00000006 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.27901115 0.00013606 -0.00017071 -0.00000002 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28619342 -0.00006407 0.00008093 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24678437 0.00013446 -0.00019599 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28159457 0.00008009 -0.00013972 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18317637 0.00092453 -0.00098551 -0.00000091 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.25250973 0.00325289 -0.00385442 -0.00001254 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21798657 0.00050347 -0.00058456 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.28731993 0.00173271 -0.00206688 -0.00000358 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26423414 0.00050745 -0.00076964 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29023911 0.00036336 -0.00048018 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.004 0.29734995 0.00025343 -0.00024448 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23516024 -0.00107616 0.00131343 -0.00000141 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26997044 -0.00001899 0.00008746 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17155224 -0.00045210 0.00043098 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24088560 0.00035409 -0.00036260 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20636244 -0.00019897 0.00020573 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27569580 -0.00028175 0.00042435 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25261001 -0.00050617 0.00076054 -0.00000038 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.27861498 0.00007471 -0.00009333 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.15992811 -0.00099630 0.00091184 -0.00000091 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.22926147 -0.00022399 0.00027903 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19473831 0.00088788 -0.00100759 -0.00000089 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26407167 0.00012686 -0.00011494 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24098588 0.00186970 -0.00230149 -0.00000430 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.26699085 -0.00080657 0.00115133 -0.00000093 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29143358 0.00173545 -0.00217662 -0.00000378 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.29869369 -0.00092343 0.00118825 -0.00000110 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.25113113 0.00010377 -0.00006668 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.28594133 -0.00015346 0.00025873 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.18894143 -0.00059838 0.00064679 -0.00000039 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.25827479 0.00025618 -0.00038893 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22375162 0.00001990 0.00001591 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29308499 -0.00042347 0.00044643 -0.00000019 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.26999920 0.00025064 -0.00040475 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29600416 -0.00004306 0.00002334 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.12533343 -0.00035449 0.00027969 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.19466679 -0.00050065 0.00057037 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16014362 -0.00024964 0.00023931 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.22947699 -0.00069836 0.00081883 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.20639120 -0.00029201 0.00043837 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.27572456 -0.00014146 0.00037699 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.23239616 -0.00007354 0.00011251 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.25683889 0.00048559 -0.00062000 -0.00000030 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.26409901 -0.00004209 0.00005691 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.27902930 0.00017901 -0.00019518 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11370929 -0.00067650 0.00046376 -0.00000031 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18304266 -0.00017925 0.00019140 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14851949 0.00071324 -0.00067790 -0.00000048 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21785286 0.00018355 -0.00019639 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19476706 0.00132702 -0.00151445 -0.00000201 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26410043 0.00009013 -0.00008822 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22077203 -0.00050193 0.00063497 -0.00000032 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29010539 -0.00020423 0.00028556 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.24521476 0.00121408 -0.00143514 -0.00000174 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25247487 -0.00068080 0.00082286 -0.00000056 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26740517 -0.00089840 0.00101951 -0.00000092 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29143107 0.00125105 -0.00163164 -0.00000204 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.06749048 -0.00016977 0.00006435 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.13682384 0.00003333 -0.00003818 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.10230068 0.00029992 -0.00020847 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.17163404 0.00013820 -0.00013424 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.14854825 0.00058219 -0.00057822 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.21788161 0.00007859 -0.00012645 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.17455322 -0.00003934 0.00003233 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.24388658 0.00001056 -0.00002224 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.19899595 0.00039597 -0.00041958 -0.00000017 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.26832931 -0.00006194 0.00008076 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.20625606 -0.00024446 0.00026618 -0.00000007 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.27558942 0.00005067 -0.00006098 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.22118635 -0.00043014 0.00043899 -0.00000019 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.29051971 0.00001200 -0.00002902 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.24521225 0.00016503 -0.00021163 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.26494958 0.00048202 -0.00060357 -0.00000029 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.26563194 0.00019994 -0.00027480 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.23913394 0.00031955 -0.00037515 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27394414 -0.00035828 0.00042467 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17694423 -0.00020121 0.00019569 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24627759 -0.00030098 0.00035290 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21175443 0.00010793 -0.00010267 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28108779 0.00007471 -0.00007348 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25800200 0.00009986 -0.00011667 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28400697 -0.00006824 0.00009402 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11333623 0.00051114 -0.00037702 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18266959 -0.00090673 0.00087241 -0.00000079 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14814643 0.00061697 -0.00054464 -0.00000034 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21747979 0.00073193 -0.00079925 -0.00000058 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19439400 0.00034953 -0.00039918 -0.00000014 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26372736 0.00101923 -0.00121308 -0.00000124 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22039897 0.00025636 -0.00030960 -0.00000008 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.28973233 -0.00044547 0.00054805 -0.00000024 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.24484170 -0.00058612 0.00072105 -0.00000042 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25210181 0.00034179 -0.00043864 -0.00000015 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26703210 0.00006694 -0.00009291 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29105801 0.00069827 -0.00088119 -0.00000062 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10171210 -0.00088964 0.00057637 -0.00000051 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17104546 0.00001371 -0.00000948 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13652230 0.00086832 -0.00071214 -0.00000062 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20585566 -0.00022461 0.00022507 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18276987 0.00163655 -0.00165397 -0.00000271 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25210323 -0.00026159 0.00031737 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20877484 -0.00032172 0.00034324 -0.00000011 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27810820 0.00001764 -0.00000672 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23321757 0.00157380 -0.00185212 -0.00000291 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24047768 -0.00172659 0.00204795 -0.00000354 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25540797 -0.00097787 0.00112670 -0.00000110 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27943387 0.00154664 -0.00196898 -0.00000305 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29917120 0.00231432 -0.00298521 -0.00000691 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.007 0.29985356 0.00025346 -0.00034986 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.05549328 -0.00054908 0.00020419 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.12482665 0.00015045 -0.00010647 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09030348 0.00032958 -0.00018778 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.15963685 -0.00021003 0.00018291 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.13655105 0.00087661 -0.00070907 -0.00000062 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.20588442 -0.00028053 0.00029817 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16255602 -0.00019913 0.00018444 -0.00000004 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23188938 0.00007552 -0.00008054 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.18699875 0.00095781 -0.00099597 -0.00000095 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.25633212 -0.00013062 0.00014706 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.19425886 -0.00083721 0.00089269 -0.00000075 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.26359223 -0.00024100 0.00028954 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.20918916 -0.00083264 0.00087998 -0.00000073 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.27852252 0.00017395 -0.00020006 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23321506 0.00066657 -0.00078434 -0.00000052 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25295239 0.00124828 -0.00152912 -0.00000191 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25363474 0.00014495 -0.00018707 -0.00000003 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29587759 -0.00040996 0.00053480 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.04349609 -0.00127213 0.00036718 -0.00000047 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.11282945 0.00023069 -0.00016275 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.07830629 0.00112282 -0.00057032 -0.00000064 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.14763965 0.00013457 -0.00010239 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.12455386 0.00180372 -0.00137378 -0.00000248 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.19388722 0.00013662 -0.00016044 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.15055883 -0.00065999 0.00058484 -0.00000039 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.21989219 0.00012289 -0.00014847 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.17500156 0.00163402 -0.00160796 -0.00000263 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.24433492 -0.00034413 0.00039747 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.18226167 0.00008209 -0.00008751 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.25159503 -0.00000968 0.00000925 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.19719196 -0.00116431 0.00117079 -0.00000136 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.26652532 -0.00004551 0.00006391 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22121786 0.00236070 -0.00268938 -0.00000635 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29055123 -0.00015821 0.00022138 -0.00000004 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24095519 0.00057965 -0.00070981 -0.00000041 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.24163755 0.00144765 -0.00173857 -0.00000252 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.28388039 0.00051252 -0.00063947 -0.00000033 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29106265 -0.00015206 0.00020703 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.010 0.28912170 -0.00009686 0.00013334 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.010 0.29790918 0.00000559 -0.00000846 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.28144359 0.00040041 -0.00055510 -0.00000022 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.011 0.29023106 -0.00001495 0.00000262 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.011 0.29805584 0.00044299 -0.00060883 -0.00000027 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.21766802 0.00000716 -0.00000930 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.22645549 -0.00016102 0.00019455 -0.00000003 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.23428028 0.00000502 -0.00000621 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.013 In1.012 0.29749863 -0.00066552 0.00088381 -0.00000059 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.24777187 0.00010895 -0.00013878 -0.00000002 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.25655935 -0.00006594 0.00003760 0.00000000 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.26438413 0.00009734 -0.00013307 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.25570882 0.00038801 -0.00051489 -0.00000020 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.26449630 0.00011804 -0.00013692 -0.00000002 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.27232108 0.00041444 -0.00055614 -0.00000023 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.28073841 -0.00002886 0.00003859 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.013 In1.012 0.28952589 0.00003409 0.00000522 0.00000000 VJAIM 1 Mu1.0003 Se1.027 In1.013 In1.012 0.29735067 -0.00003585 0.00004717 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.013 In1.012 0.29193476 0.00012529 -0.00020227 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.26249457 -0.00012930 0.00016476 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.010 0.27128204 -0.00011056 0.00013882 -0.00000002 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.010 0.27910683 -0.00018496 0.00023142 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.010 0.29259842 0.00002409 -0.00002219 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.25481645 -0.00023477 0.00028664 -0.00000007 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.26360393 0.00051193 -0.00065035 -0.00000033 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.011 0.27142871 -0.00017369 0.00024301 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.011 0.28492030 -0.00009127 0.00012701 -0.00000001 VJAIM 1 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Mu2.0001 Se1.034 In2.008 In1.013 0.28123523 -0.00044687 0.00055229 -0.00000025 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.013 0.28719846 -0.00012226 0.00015937 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.014 0.08869055 -0.00025138 0.00013985 -0.00000004 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.014 0.15802391 0.00003664 -0.00003311 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.014 0.11879440 -0.00023060 0.00015849 -0.00000004 VJAIM 2 Mu2.0002 Se1.025 In2.008 In1.014 0.18812776 -0.00007849 0.00006695 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.014 0.12673135 -0.00101715 0.00077648 -0.00000079 VJAIM 2 Mu2.0002 Se1.026 In2.008 In1.014 0.19606471 -0.00021876 0.00022058 -0.00000005 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15176094 0.00043975 -0.00039299 -0.00000017 VJAIM 2 Mu2.0002 Se1.027 In2.008 In1.014 0.22109430 -0.00006266 0.00006801 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16295729 -0.00041566 0.00036616 -0.00000015 VJAIM 2 Mu2.0002 Se1.028 In2.008 In1.014 0.23229065 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Mu2.0001 Se1.037 In2.008 In1.014 0.28609784 -0.00028654 0.00040234 -0.00000012 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.07158193 0.00007190 -0.00003272 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.015 0.14091529 -0.00002746 0.00002131 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10168579 -0.00001291 0.00001236 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.008 In1.015 0.17101915 0.00011138 -0.00010299 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.10962273 0.00010592 -0.00006435 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.008 In1.015 0.17895610 0.00018526 -0.00017089 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13465232 -0.00009072 0.00007980 -0.00000001 VJAIM 2 Mu2.0002 Se1.027 In2.008 In1.015 0.20398569 -0.00003229 0.00003706 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14584868 -0.00002683 0.00003622 0.00000000 VJAIM 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21518204 -0.00016777 0.00018419 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17017718 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Mu2.0002 Se2.014 In1.014 In1.013 0.28245454 0.00008936 -0.00013486 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.24793137 0.00007826 -0.00010851 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.29417894 -0.00007473 0.00010556 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.29191092 0.00041191 -0.00051354 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.28423281 0.00020621 -0.00026073 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22045724 0.00025728 -0.00029603 -0.00000008 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.28979060 0.00011961 -0.00013378 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.25526744 0.00003941 -0.00004389 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19601256 0.00073948 -0.00077706 -0.00000057 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26534592 0.00027151 -0.00032618 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23082276 0.00032120 -0.00036514 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27707033 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Mu2.0002 Se2.014 In1.016 In1.012 0.25794869 -0.00025463 0.00030209 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.22342552 -0.00001336 0.00000016 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.012 0.29275889 -0.00004360 0.00004290 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.26967310 -0.00009147 0.00012300 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.29567806 -0.00008705 0.00012163 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16417064 -0.00016935 0.00015894 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23350401 -0.00017925 0.00019783 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19898084 0.00010582 -0.00012485 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26831421 0.00045122 -0.00053715 -0.00000024 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24522841 0.00003128 -0.00004740 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27123338 -0.00000024 0.00000578 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29567611 0.00028135 -0.00036261 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13754351 -0.00017834 0.00014434 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20687687 -0.00017791 0.00019572 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17235371 -0.00005495 0.00005805 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24168707 0.00028518 -0.00031318 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21860128 0.00002382 -0.00002437 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.28793464 0.00036024 -0.00043181 -0.00000016 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.24460625 -0.00012348 0.00013767 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26904898 0.00014409 -0.00017155 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27630909 0.00001406 -0.00001234 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.29123938 0.00007897 -0.00010356 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12043489 -0.00042324 0.00031104 -0.00000013 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18976825 -0.00026103 0.00026518 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.15524509 -0.00042605 0.00038439 -0.00000016 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22457845 0.00054917 -0.00061540 -0.00000034 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20149266 0.00009883 -0.00010703 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27082603 0.00093119 -0.00112584 -0.00000105 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22749763 -0.00016248 0.00019015 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29683099 -0.00018825 0.00024896 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25194036 0.00055426 -0.00067782 -0.00000038 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25920047 0.00029974 -0.00037588 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.27413076 -0.00025083 0.00031255 -0.00000008 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.29815667 -0.00027823 0.00035576 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.009 0.29877617 0.00023483 -0.00029758 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23508595 0.00012873 -0.00014226 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26989614 -0.00013239 0.00015668 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22740783 0.00008832 -0.00009953 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29674119 0.00024060 -0.00028686 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26221803 0.00000602 -0.00000599 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16363226 0.00003706 -0.00003044 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23296562 0.00007961 -0.00008478 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19844246 0.00001393 -0.00001953 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26777582 -0.00004273 0.00005193 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24469003 0.00010335 -0.00011760 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.27069500 -0.00004714 0.00006600 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29513773 -0.00001200 0.00001544 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13918758 0.00029035 -0.00023713 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20852094 0.00005676 -0.00006792 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17399778 0.00017035 -0.00016716 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24333114 -0.00006829 0.00006825 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22024535 -0.00005954 0.00006923 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28957871 -0.00069985 0.00086624 -0.00000061 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24625032 0.00005013 -0.00005825 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27069305 -0.00041502 0.00051187 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27795316 -0.00014293 0.00018338 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29288345 0.00022575 -0.00030100 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11256045 0.00026903 -0.00018944 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18189381 0.00009707 -0.00009533 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14737064 0.00011377 -0.00009293 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21670401 -0.00005427 0.00005538 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19361822 -0.00009478 0.00009785 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26295158 -0.00040949 0.00048483 -0.00000020 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21962318 0.00017589 -0.00020156 -0.00000004 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28895654 -0.00004965 0.00004721 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24406592 -0.00030635 0.00037180 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25132603 -0.00012489 0.00015605 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26625632 0.00017705 -0.00021495 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.29028222 0.00000731 0.00000237 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09545183 -0.00009679 0.00006061 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16478519 -0.00008659 0.00007566 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13026203 -0.00014870 0.00011797 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19959539 0.00014512 -0.00015174 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17650960 0.00010049 -0.00010553 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24584296 0.00010962 -0.00012218 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20251457 -0.00002830 0.00003249 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27184793 -0.00004989 0.00006454 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22695730 0.00017929 -0.00021941 -0.00000004 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29629066 0.00009262 -0.00010536 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23421741 0.00006190 -0.00007889 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24914770 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Mu2.0001 Se2.018 In1.017 In1.016 0.19511539 -0.00025764 0.00027229 -0.00000007 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26444875 -0.00024643 0.00030002 -0.00000007 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20237550 -0.00012601 0.00013839 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27170886 -0.00029823 0.00036228 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21730579 0.00031596 -0.00035453 -0.00000011 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28663915 0.00039460 -0.00049050 -0.00000019 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24133169 0.00015949 -0.00018548 -0.00000003 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26106902 0.00020935 -0.00026739 -0.00000006 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26175137 -0.00045591 0.00056176 -0.00000026 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24678437 -0.00060307 0.00072080 -0.00000043 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28159457 -0.00026630 0.00035339 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.004 0.29734995 0.00010376 -0.00017423 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23516024 0.00087049 -0.00104586 -0.00000091 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26997044 0.00039121 -0.00051422 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17155224 0.00107763 -0.00102313 -0.00000110 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24088560 0.00099008 -0.00110406 -0.00000109 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20636244 0.00015113 -0.00011489 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27569580 0.00007038 -0.00005895 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25261001 0.00028726 -0.00038523 -0.00000011 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.27861498 0.00061060 -0.00082634 -0.00000050 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.25113113 -0.00002627 -0.00000419 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.28594133 -0.00007112 0.00004932 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.18894143 0.00060674 -0.00065122 -0.00000040 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.25827479 0.00063479 -0.00073246 -0.00000046 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22375162 0.00033992 -0.00040612 -0.00000014 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29308499 -0.00060823 0.00077986 -0.00000047 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.26999920 0.00003097 0.00003621 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29600416 -0.00008540 0.00012973 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.12533343 0.00056032 -0.00042379 -0.00000024 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.19466679 0.00064151 -0.00063242 -0.00000041 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16014362 -0.00018840 0.00020183 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.22947699 -0.00035100 0.00039091 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.20639120 0.00021220 -0.00025400 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.27572456 0.00008743 -0.00006019 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.23239616 0.00017553 -0.00022303 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.25683889 -0.00066746 0.00083397 -0.00000056 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.26409901 -0.00008936 0.00011235 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.27902930 -0.00022711 0.00026666 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11370929 0.00005570 -0.00003360 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18304266 0.00006778 -0.00006393 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14851949 0.00018672 -0.00013803 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21785286 0.00017051 -0.00019642 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19476706 0.00011011 -0.00012094 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26410043 -0.00000211 0.00002099 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22077203 0.00027904 -0.00031039 -0.00000009 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29010539 0.00022342 -0.00031579 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.24521476 -0.00006278 0.00009273 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25247487 -0.00005649 0.00007296 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26740517 -0.00059813 0.00073869 -0.00000044 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29143107 -0.00004440 0.00005924 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.23913394 -0.00068888 0.00082762 -0.00000057 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27394414 0.00069337 -0.00086647 -0.00000060 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17694423 0.00024858 -0.00027245 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24627759 -0.00044427 0.00050029 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21175443 -0.00005235 0.00007681 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28108779 0.00024036 -0.00028582 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25800200 0.00032678 -0.00038078 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28400697 -0.00001135 -0.00000504 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11333623 -0.00121556 0.00084128 -0.00000102 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18266959 -0.00142003 0.00135909 -0.00000193 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14814643 -0.00053106 0.00046380 -0.00000025 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21747979 0.00108871 -0.00116516 -0.00000127 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19439400 0.00027529 -0.00027607 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26372736 0.00169520 -0.00201850 -0.00000342 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22039897 -0.00068782 0.00077424 -0.00000053 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.28973233 -0.00084209 0.00105346 -0.00000089 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.24484170 0.00141163 -0.00168700 -0.00000238 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25210181 0.00073094 -0.00091545 -0.00000067 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26703210 -0.00039426 0.00047403 -0.00000019 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29105801 0.00010134 -0.00013577 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10171210 -0.00039370 0.00024664 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17104546 0.00016965 -0.00015526 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13652230 0.00013553 -0.00010370 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20585566 -0.00011553 0.00011972 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18276987 -0.00009080 0.00008480 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25210323 -0.00008121 0.00009158 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20877484 -0.00034539 0.00036889 -0.00000013 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27810820 0.00008084 -0.00009591 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23321757 0.00007639 -0.00009081 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24047768 0.00013328 -0.00015263 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25540797 -0.00035436 0.00042930 -0.00000015 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27943387 0.00019680 -0.00022990 -0.00000005 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29917120 -0.00049409 0.00062547 -0.00000031 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.007 0.29985356 0.00048862 -0.00062366 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.05549328 -0.00006951 0.00002278 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.12482665 0.00027485 -0.00019727 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09030348 0.00026047 -0.00014795 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.15963685 -0.00020288 0.00017690 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.13655105 -0.00016454 0.00013639 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.20588442 -0.00031368 0.00032873 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16255602 -0.00013723 0.00011903 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23188938 0.00014947 -0.00017170 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.18699875 -0.00022959 0.00024599 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.25633212 -0.00029216 0.00033507 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.19425886 -0.00002101 0.00003434 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.26359223 -0.00040064 0.00047551 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.20918916 0.00040998 -0.00045904 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.27852252 0.00023381 -0.00027873 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23321506 0.00036520 -0.00041320 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25295239 -0.00055532 0.00066563 -0.00000037 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25363474 0.00028912 -0.00033199 -0.00000010 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29587759 -0.00009707 0.00014762 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9923 1.9913 1.9902 1.9897 1.9890 1.9889 1.9876 1.9872 1 FE1 1s 0.0333 0.4122 0.0278 0.0163 0.0585 -0.0760 0.0364 0.0050 0.0072 0.0445 2 FE1 1s 0.0587 0.7238 0.0448 0.0273 0.1095 -0.1404 0.0653 0.0084 0.0131 0.0815 3 FE1 1s 0.0365 0.4865 0.0190 0.0400 0.0960 -0.1096 0.0606 0.0207 0.0041 0.0876 4 FE1 1s 0.0142 0.0175 0.0673 0.0310 -0.0517 0.0000 -0.0229 -0.0465 0.0285 0.0495 5 FE1 1s -0.0159 0.0064 0.0230 -0.0990 0.0040 0.0990 0.0655 0.0454 -0.0564 -0.1064 6 FE1 1s 0.0067 -0.0105 0.0158 0.0126 0.0364 -0.0209 -0.0156 -0.0186 -0.0060 0.0723 7 FE1 2px 0.0000 -0.0012 0.0262 -0.0052 0.0455 0.0288 -0.0302 0.0335 -0.0513 -0.0356 8 FE1 2px 0.0001 -0.0083 0.1721 -0.0338 0.2988 0.1893 -0.1990 0.2206 -0.3400 -0.2371 9 FE1 2px 0.0001 -0.0035 0.0791 -0.0141 0.1593 0.1051 -0.1073 0.1217 -0.1746 -0.1352 10 FE1 2px -0.0004 0.0027 -0.0076 -0.0005 0.0230 0.0230 0.0013 0.0002 0.0000 0.0031 11 FE1 2px -0.0008 -0.0066 0.1271 -0.0375 0.0558 -0.0049 -0.0361 0.0205 -0.0267 0.0762 12 FE1 2pz -0.0006 0.0015 -0.0163 -0.0954 -0.0084 0.0058 0.0033 0.0057 -0.0022 0.0396 13 FE1 2pz -0.0041 0.0096 -0.1078 -0.6298 -0.0554 0.0388 0.0218 0.0378 -0.0143 0.2650 14 FE1 2pz -0.0024 -0.0003 -0.0649 -0.3334 -0.0131 0.0046 0.0169 0.0213 -0.0079 0.1755 15 FE1 2pz -0.0140 0.0355 -0.0002 -0.1079 -0.0784 0.0918 0.0091 0.0404 -0.0111 -0.2278 16 FE1 2pz -0.0033 0.0351 -0.0134 -0.0549 -0.1049 0.0615 -0.0155 0.0000 0.0210 -0.1912 17 FE1 3d0 0.0069 -0.0991 0.6093 -0.0794 -0.1742 -0.1925 0.1458 -0.1585 0.2129 -0.1232 18 FE1 3d0 0.0044 -0.0361 0.2463 -0.0304 -0.0658 -0.0797 0.0571 -0.0658 0.0846 -0.0394 19 FE1 3d0 0.0182 -0.0161 -0.0132 0.0404 -0.0023 -0.0584 -0.0395 -0.0694 0.0373 0.0680 20 FE1 3d1+ -0.0004 0.0039 -0.0151 -0.0001 0.0105 0.0011 -0.0117 0.0079 -0.0308 0.0216 21 FE1 3d1+ -0.0002 -0.0004 0.0178 -0.0059 0.0131 -0.0025 -0.0096 0.0045 -0.0221 0.0237 22 FE1 3d1+ 0.0002 -0.0158 0.1513 -0.0286 0.0747 -0.0231 -0.0338 0.0297 -0.0199 0.1154 23 FE1 3d2+ 0.0001 0.0019 -0.0190 0.0035 -0.0033 0.0070 0.0001 0.0029 0.0141 -0.0132 24 FE1 3d2+ -0.0002 0.0023 -0.0258 0.0051 -0.0097 0.0051 0.0038 -0.0003 0.0120 -0.0192 25 FE1 3d2+ 0.0011 -0.0017 -0.0287 0.0163 -0.0024 -0.0162 -0.0158 0.0271 0.0224 0.0062 26 FE1 4f0 -0.0001 0.0000 -0.0007 -0.0022 -0.0001 0.0005 -0.0003 0.0001 -0.0003 0.0019 27 FE1 4f1+ 0.0000 0.0000 -0.0013 0.0009 -0.0016 -0.0010 0.0014 -0.0014 0.0024 0.0013 28 FE1 4f2+ 0.0000 0.0000 -0.0001 -0.0002 -0.0010 -0.0004 0.0001 -0.0003 -0.0005 -0.0006 29 FE1 4f3+ 0.0000 0.0000 0.0002 0.0007 -0.0002 0.0003 -0.0002 -0.0001 -0.0001 0.0006 30 FE2 1s 0.4220 -0.0369 -0.0177 -0.0135 0.0177 -0.0173 0.0487 0.0449 -0.0038 -0.0369 31 FE2 1s 0.7513 -0.0654 -0.0352 -0.0265 0.0343 -0.0325 0.0927 0.0859 -0.0081 -0.0751 32 FE2 1s 0.4774 -0.0441 -0.0191 -0.0156 0.0243 -0.0283 0.0807 0.0741 -0.0041 -0.0477 33 FE2 1s 0.0315 0.0075 0.0415 0.0015 -0.0558 0.0771 -0.0399 -0.0287 -0.0093 0.0072 34 FE2 1s 0.0057 -0.0052 -0.0505 0.0797 -0.0128 -0.0896 -0.0699 -0.0399 0.0556 0.0556 35 FE2 1s -0.0010 0.0125 -0.0100 -0.0208 -0.0355 0.0242 -0.0022 0.0041 0.0055 -0.0705 36 FE2 2px 0.0000 0.0002 -0.0022 0.0000 0.0208 0.0373 0.0568 -0.0585 -0.0293 -0.0021 37 FE2 2px 0.0002 0.0016 -0.0150 0.0002 0.1371 0.2463 0.3764 -0.3873 -0.1953 -0.0137 38 FE2 2px 0.0000 0.0009 -0.0099 0.0007 0.0701 0.1265 0.1896 -0.1940 -0.0903 -0.0092 39 FE2 2px -0.0002 -0.0040 0.0390 -0.0088 0.0300 0.0233 0.0257 -0.0253 -0.0018 0.0206 40 FE2 2px 0.0009 0.0025 -0.0266 0.0047 0.0067 0.0375 0.0607 -0.0659 -0.0393 -0.0166 41 FE2 2pz -0.0008 0.0006 0.0077 0.0073 -0.0265 0.0261 0.0548 0.0636 -0.0072 0.0197 42 FE2 2pz -0.0052 0.0038 0.0494 0.0482 -0.1748 0.1726 0.3628 0.4216 -0.0480 0.1319 43 FE2 2pz 0.0004 0.0007 0.0319 0.0278 -0.0909 0.0885 0.1751 0.2035 -0.0227 0.0797 44 FE2 2pz -0.0285 0.0148 0.0327 -0.0207 -0.0684 0.0573 0.0878 0.1051 -0.0040 -0.1359 45 FE2 2pz -0.0174 0.0072 -0.0092 0.0016 -0.0254 0.0012 0.0432 0.0522 0.0080 -0.0601 46 FE2 3d0 0.0016 -0.0030 0.0318 0.0025 -0.0085 -0.0091 0.0030 -0.0113 0.0101 0.0022 47 FE2 3d0 0.0019 0.0006 0.0155 0.0011 -0.0106 0.0020 -0.0033 -0.0073 0.0051 -0.0114 48 FE2 3d0 -0.0192 0.0155 0.0445 -0.0542 -0.0392 0.0465 0.0318 0.0247 -0.0094 -0.1136 49 FE2 3d1+ 0.0000 -0.0002 0.0019 -0.0005 0.0017 -0.0014 -0.0152 0.0178 0.0286 -0.0021 50 FE2 3d1+ 0.0002 -0.0003 0.0038 -0.0011 -0.0004 -0.0060 -0.0207 0.0220 0.0282 -0.0011 51 FE2 3d1+ -0.0007 -0.0066 0.0616 -0.0114 0.0130 -0.0359 -0.0548 0.0635 0.0281 0.0407 52 FE2 3d2+ 0.0000 -0.0011 0.0066 -0.0007 -0.0026 -0.0056 -0.0076 0.0081 0.0168 0.0006 53 FE2 3d2+ -0.0002 -0.0010 0.0075 -0.0012 -0.0017 -0.0074 -0.0116 0.0132 0.0158 0.0021 54 FE2 3d2+ 0.0022 0.0066 -0.0648 0.0124 -0.0416 0.0012 -0.0032 -0.0086 0.0265 -0.0534 55 FE2 4f0 0.0002 -0.0002 0.0009 0.0000 -0.0001 -0.0007 -0.0001 -0.0002 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 -0.0001 0.0000 0.0006 0.0007 0.0003 -0.0005 0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0005 0.0006 0.0003 -0.0008 0.0003 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0004 0.0002 0.0004 -0.0001 0.0001 59 H1 1s 0.0001 -0.0028 0.0213 0.0014 -0.0033 0.0559 -0.0211 -0.0081 0.0842 0.0180 60 H1 1s 0.0016 -0.0047 0.0504 -0.0217 0.0215 0.0109 -0.0038 -0.0303 -0.0091 0.0225 61 H23 1s 0.0000 0.0001 0.0147 0.0063 -0.0769 0.0297 -0.0457 -0.0296 -0.0892 0.0452 62 H23 1s 0.0042 0.0045 -0.0449 -0.0116 -0.0402 0.0011 -0.0382 -0.0125 0.0160 -0.0497 63 O1 1s -0.0140 -0.0210 -0.0202 -0.0545 -0.0313 -0.3083 0.0754 -0.0062 -0.2639 -0.0921 64 O1 1s 0.0161 0.0241 0.0365 0.0575 0.0687 0.3811 -0.0823 0.0023 0.2868 0.1398 65 O1 2px -0.0072 -0.0140 0.0191 -0.0217 -0.0133 -0.0222 -0.0120 -0.0166 0.0478 0.0017 66 O1 2px -0.0080 -0.0135 0.0100 -0.0101 -0.0262 -0.0431 -0.0050 -0.0065 0.0405 -0.0097 67 O1 2px -0.0016 0.0013 -0.0315 0.0197 -0.0478 -0.0109 -0.0039 0.0216 0.0517 -0.0345 68 O1 2pz -0.0078 0.0174 -0.0276 0.0111 0.0253 0.0278 -0.0561 0.0373 0.0000 0.0032 69 O1 2pz -0.0065 0.0118 -0.0099 0.0080 0.0224 0.0147 -0.0518 0.0410 0.0027 0.0105 70 O1 2pz 0.0202 -0.0127 -0.1134 0.0870 0.0119 -0.0409 -0.0124 -0.1016 0.0171 0.0806 71 O1 3d0 0.0002 0.0003 -0.0019 -0.0005 0.0009 -0.0019 0.0011 -0.0002 -0.0049 -0.0004 72 O1 3d1+ 0.0005 -0.0006 -0.0016 0.0004 -0.0006 0.0003 0.0024 -0.0021 0.0002 0.0011 73 O1 3d2+ 0.0005 0.0002 0.0041 0.0019 0.0003 0.0108 -0.0022 -0.0005 0.0113 0.0031 74 O23 1s -0.0274 -0.0287 -0.0836 -0.1173 0.3831 -0.1158 0.1579 0.0676 0.3157 -0.1993 75 O23 1s 0.0332 0.0386 0.0327 0.1485 -0.4706 0.1347 -0.1995 -0.0578 -0.3648 0.2197 76 O23 2px 0.0071 0.0056 0.0287 0.0157 0.0220 0.0249 0.0233 0.0057 0.0290 0.0006 77 O23 2px 0.0078 0.0082 -0.0014 0.0142 -0.0012 0.0237 0.0063 0.0073 0.0190 -0.0137 78 O23 2px 0.0041 0.0104 -0.1520 0.0300 -0.0728 -0.0257 -0.0345 0.0427 0.0822 -0.0999 79 O23 2py 0.0124 0.0094 0.0278 0.0352 -0.0437 -0.0273 0.0193 0.0239 0.0388 -0.0109 80 O23 2py 0.0136 0.0140 0.0042 0.0201 -0.0576 -0.0082 -0.0047 0.0225 0.0202 -0.0257 81 O23 2py 0.0000 -0.0012 0.0042 -0.0174 0.0351 -0.0029 -0.0065 0.0044 -0.0066 0.0088 82 O23 2pz -0.0154 0.0118 0.0441 0.0165 -0.0407 -0.0033 0.0075 -0.0683 -0.0103 -0.0151 83 O23 2pz -0.0137 0.0066 0.0322 0.0192 -0.0339 -0.0025 0.0265 -0.0627 -0.0066 -0.0163 84 O23 2pz 0.0397 -0.0604 0.0700 0.1273 0.1442 -0.1868 -0.1521 -0.0745 0.0364 0.3984 85 O23 3d2- 0.0009 0.0006 0.0050 0.0040 -0.0126 0.0039 -0.0047 -0.0026 -0.0105 0.0064 86 O23 3d1- -0.0010 0.0015 -0.0034 0.0005 -0.0009 0.0019 0.0017 -0.0021 -0.0004 -0.0042 87 O23 3d0 0.0004 0.0005 -0.0035 -0.0010 0.0040 -0.0013 0.0006 0.0021 0.0041 -0.0011 88 O23 3d1+ -0.0006 0.0007 -0.0008 0.0004 -0.0002 0.0005 -0.0003 0.0001 -0.0005 -0.0015 89 O23 3d2+ -0.0005 -0.0004 -0.0022 -0.0024 0.0088 -0.0012 0.0029 0.0013 0.0055 -0.0035 90 N12 1s 0.0019 0.0124 0.0509 -0.0476 -0.0144 0.0328 -0.0245 -0.0064 -0.0091 -0.0425 91 N12 2px -0.0037 -0.0247 -0.1276 0.1125 0.0341 -0.0753 0.0549 0.0169 0.0204 0.1009 92 N12 2px -0.0017 -0.0198 -0.1909 0.1260 -0.0171 -0.0775 0.0660 -0.0066 0.0355 0.0408 93 N12 2py -0.0065 -0.0429 -0.2239 0.1961 0.0551 -0.1322 0.0975 0.0273 0.0361 0.1716 94 N12 2py -0.0020 -0.0429 -0.2074 0.1869 0.0432 -0.1325 0.0789 0.0164 0.0490 0.1592 95 N12 2pz -0.0050 -0.0368 -0.1687 0.1563 0.0399 -0.1118 0.0824 0.0184 0.0346 0.1343 96 N12 2pz -0.0079 -0.0449 -0.2095 0.1986 0.0694 -0.1277 0.1000 0.0308 0.0255 0.1911 97 N3 1s 0.0010 0.0114 -0.0423 -0.0073 -0.0420 0.0179 -0.0012 -0.0078 0.0125 -0.0675 98 N3 2px 0.0024 0.0278 -0.1051 -0.0211 -0.1141 0.0458 -0.0017 -0.0220 0.0355 -0.1841 99 N3 2px -0.0004 0.0241 -0.1413 0.0009 -0.1073 0.0371 0.0131 -0.0090 0.0341 -0.1738 100 N3 2pz -0.0044 -0.0559 0.2282 0.0338 0.2201 -0.0917 0.0043 0.0386 -0.0657 0.3581 101 N3 2pz -0.0065 -0.0703 0.2772 0.0465 0.2765 -0.1137 0.0029 0.0572 -0.0827 0.4484 102 N45 1s 0.0131 -0.0009 -0.0023 0.0009 0.0117 0.0095 -0.0203 -0.0583 -0.0126 0.0257 103 N45 2px -0.0284 0.0021 0.0070 -0.0031 -0.0303 -0.0220 0.0495 0.1395 0.0307 -0.0667 104 N45 2px -0.0275 0.0013 0.0351 -0.0132 -0.0342 -0.0444 -0.0025 0.1708 0.0478 -0.0515 105 N45 2py -0.0491 0.0039 0.0105 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No. 1.9869 1.9850 1.9847 1.9734 1.9725 1.9712 1.9684 1.9661 1.0224 1.0132 1 FE1 1s 0.0440 0.0076 -0.0012 0.0032 -0.0559 -0.0029 0.0205 0.0023 -0.0014 0.0012 2 FE1 1s 0.0810 0.0073 -0.0016 0.0060 -0.1143 -0.0059 0.0404 0.0042 -0.0031 0.0027 3 FE1 1s 0.0666 0.0386 -0.0035 0.0062 -0.0841 -0.0074 0.0475 0.0057 -0.0033 0.0025 4 FE1 1s 0.1101 -0.0185 0.0091 -0.0209 0.0927 0.0261 -0.1543 -0.0186 0.0131 -0.0006 5 FE1 1s -0.2360 0.0078 -0.1293 0.0301 -0.1986 -0.0612 0.3220 0.0516 -0.0208 -0.0469 6 FE1 1s 0.0148 -0.0477 -0.0044 0.0061 0.0018 0.0052 -0.0213 0.0026 0.0017 -0.0070 7 FE1 2px 0.0513 0.0010 -0.0007 0.0091 0.0007 0.0140 0.0036 0.0055 0.0006 -0.0010 8 FE1 2px 0.3423 0.0067 -0.0051 0.0626 0.0050 0.0967 0.0245 0.0382 0.0045 -0.0074 9 FE1 2px 0.1993 0.0046 0.0006 0.0235 0.0020 0.0479 0.0124 0.0140 -0.0012 0.0039 10 FE1 2px -0.0101 -0.0017 -0.0298 -0.0027 0.0025 -0.0552 -0.0166 -0.0677 -0.0291 0.0005 11 FE1 2px -0.1604 -0.0077 0.0564 0.0240 -0.0009 -0.0093 0.0000 0.0118 0.0169 -0.0221 12 FE1 2pz 0.0264 0.0145 -0.0006 -0.0006 0.0171 0.0004 -0.0019 -0.0001 -0.0003 0.0003 13 FE1 2pz 0.1765 0.0976 -0.0037 -0.0044 0.1176 0.0024 -0.0129 -0.0009 -0.0024 0.0024 14 FE1 2pz 0.1175 0.0564 -0.0025 -0.0025 0.0644 0.0038 -0.0183 -0.0012 -0.0002 -0.0001 15 FE1 2pz -0.1929 0.0542 -0.0022 0.0138 -0.0510 -0.0350 0.1607 0.0143 -0.0024 0.0012 16 FE1 2pz -0.0477 0.0133 0.0250 -0.0095 0.0180 -0.0036 -0.0005 -0.0097 0.0007 0.0178 17 FE1 3d0 0.3107 0.0301 -0.0206 -0.0388 -0.0347 -0.1014 -0.0937 -0.0552 -0.0225 0.0063 18 FE1 3d0 0.1273 0.0016 -0.0092 -0.0154 -0.0121 -0.0380 -0.0441 -0.0220 -0.0048 -0.0031 19 FE1 3d0 0.1770 -0.1061 0.0229 -0.0165 0.0214 0.0200 -0.1304 -0.0224 -0.0012 0.0172 20 FE1 3d1+ -0.0460 -0.0029 0.0036 0.0397 0.0051 0.0536 0.0222 0.0122 -0.5432 0.3033 21 FE1 3d1+ -0.0465 -0.0030 0.0043 0.0266 0.0023 0.0255 0.0107 0.0152 -0.1758 0.0954 22 FE1 3d1+ -0.1576 0.0069 0.0801 0.0072 -0.0017 0.0245 0.0207 0.0508 0.0549 -0.0476 23 FE1 3d2+ 0.0200 0.0001 -0.0008 0.0176 -0.0006 -0.0534 -0.0125 -0.0222 -0.2924 -0.5522 24 FE1 3d2+ 0.0289 0.0004 -0.0059 0.0164 -0.0005 -0.0311 -0.0084 -0.0166 -0.0950 -0.1667 25 FE1 3d2+ 0.0380 0.0107 0.0872 -0.0376 -0.0008 -0.0123 0.0045 -0.0021 0.0038 0.0435 26 FE1 4f0 -0.0005 0.0007 0.0000 0.0001 0.0009 0.0005 -0.0014 0.0001 0.0002 -0.0002 27 FE1 4f1+ -0.0018 0.0000 0.0000 -0.0010 -0.0001 -0.0012 -0.0004 0.0011 0.0003 0.0002 28 FE1 4f2+ 0.0002 -0.0001 0.0000 -0.0011 0.0000 0.0024 0.0006 0.0001 0.0001 -0.0004 29 FE1 4f3+ 0.0002 0.0005 0.0000 0.0000 0.0012 0.0004 -0.0016 -0.0001 0.0000 -0.0001 30 FE2 1s -0.0315 0.0711 -0.0007 0.0039 -0.0269 0.0171 -0.0582 -0.0019 0.0002 0.0001 31 FE2 1s -0.0645 0.1379 -0.0022 0.0082 -0.0577 0.0361 -0.1224 -0.0039 0.0001 0.0005 32 FE2 1s -0.0400 0.1290 0.0022 0.0054 -0.0345 0.0270 -0.0989 -0.0037 0.0022 -0.0006 33 FE2 1s -0.0297 -0.0369 -0.0263 -0.0062 0.0453 -0.0941 0.3739 0.0194 -0.0115 -0.0022 34 FE2 1s 0.2093 -0.0055 0.1341 -0.0227 0.1527 0.0747 -0.3699 -0.0537 0.0173 0.0498 35 FE2 1s -0.0224 0.0087 0.0070 -0.0079 0.0024 -0.0042 0.0220 -0.0021 0.0005 0.0054 36 FE2 2px 0.0039 0.0010 0.0575 0.0070 0.0002 -0.0007 0.0007 -0.0156 -0.0006 -0.0003 37 FE2 2px 0.0262 0.0069 0.3873 0.0483 0.0017 -0.0049 0.0050 -0.1091 -0.0041 -0.0019 38 FE2 2px 0.0175 0.0041 0.2071 0.0150 0.0006 0.0007 0.0011 -0.0368 0.0058 0.0057 39 FE2 2px -0.0337 0.0004 -0.0828 -0.0352 -0.0029 0.0337 0.0099 0.1357 0.0180 -0.0173 40 FE2 2px 0.0223 -0.0085 -0.2272 0.0209 0.0009 -0.0211 -0.0068 -0.0107 -0.0309 -0.0250 41 FE2 2pz 0.0037 -0.0597 0.0014 0.0013 -0.0111 0.0052 -0.0141 -0.0003 -0.0001 0.0002 42 FE2 2pz 0.0244 -0.4017 0.0093 0.0087 -0.0768 0.0360 -0.0983 -0.0018 -0.0008 0.0012 43 FE2 2pz 0.0234 -0.2258 0.0043 0.0033 -0.0288 0.0168 -0.0484 -0.0012 0.0009 -0.0018 44 FE2 2pz -0.1131 0.2620 0.0059 0.0067 0.0283 -0.0546 0.2005 0.0107 -0.0030 0.0086 45 FE2 2pz -0.0110 0.1361 0.0257 -0.0150 0.0284 0.0082 -0.0301 -0.0104 0.0044 0.0100 46 FE2 3d0 0.0201 0.0003 -0.0012 -0.0019 0.0401 0.0030 -0.0436 -0.0048 -0.1660 0.2431 47 FE2 3d0 0.0022 -0.0021 0.0017 -0.0024 0.0235 0.0002 -0.0119 -0.0020 -0.0396 0.0588 48 FE2 3d0 -0.1155 0.0706 -0.0388 0.0364 -0.0131 -0.0194 0.0354 0.0092 -0.0070 -0.0171 49 FE2 3d1+ 0.0043 0.0018 0.0704 -0.0554 -0.0024 -0.0011 -0.0073 0.0997 -0.6162 -0.1709 50 FE2 3d1+ 0.0024 0.0013 0.0816 -0.0384 -0.0016 0.0057 -0.0031 0.0595 -0.1333 -0.0304 51 FE2 3d1+ -0.0590 0.0150 0.2015 -0.0421 -0.0041 0.0255 0.0209 0.0594 0.0682 0.0174 52 FE2 3d2+ 0.0016 0.0013 0.0445 0.0374 0.0025 -0.0015 -0.0063 0.0905 0.1106 -0.5734 53 FE2 3d2+ -0.0022 0.0028 0.0527 0.0272 0.0015 -0.0001 -0.0024 0.0557 0.0335 -0.1246 54 FE2 3d2+ 0.0827 -0.0165 0.0192 -0.0023 0.0025 0.0054 -0.0169 0.0468 -0.0007 0.0478 55 FE2 4f0 0.0005 -0.0006 0.0008 -0.0001 0.0005 0.0004 -0.0020 0.0000 0.0003 -0.0002 56 FE2 4f1+ 0.0000 -0.0003 -0.0009 -0.0008 -0.0001 -0.0013 -0.0004 0.0004 0.0007 0.0003 57 FE2 4f2+ 0.0001 -0.0005 -0.0010 0.0013 0.0001 -0.0008 -0.0004 0.0020 0.0000 0.0009 58 FE2 4f3+ -0.0001 0.0005 0.0001 0.0000 -0.0002 -0.0004 0.0017 0.0001 0.0000 0.0000 59 H1 1s 0.0220 0.0220 0.0027 0.0644 -0.1203 0.1608 0.0086 -0.0900 -0.0027 -0.0195 60 H1 1s -0.0502 -0.0310 -0.0605 0.0338 -0.0491 0.0643 -0.0088 -0.0407 -0.0016 -0.0418 61 H23 1s 0.0083 0.0393 -0.0036 -0.0453 -0.2545 -0.1307 -0.1144 0.0847 -0.0033 0.0276 62 H23 1s 0.0484 -0.0520 0.0623 -0.0270 -0.1049 -0.0461 -0.0608 0.0364 0.0000 0.0453 63 O1 1s -0.0438 -0.0886 0.0114 -0.0111 0.0008 0.0432 0.0114 -0.0361 -0.0067 -0.0482 64 O1 1s -0.0001 0.0989 -0.0602 0.0448 0.0109 -0.0936 -0.0248 0.0608 0.0027 0.0762 65 O1 2px 0.0156 0.0046 0.0071 0.1351 -0.2510 0.3427 0.0189 -0.1954 -0.0156 -0.0510 66 O1 2px 0.0471 0.0170 0.0345 0.1075 -0.1990 0.2848 0.0146 -0.1678 -0.0111 -0.0564 67 O1 2px 0.0877 0.0346 0.0804 0.0101 -0.0163 0.0504 0.0190 -0.0313 0.0052 0.0005 68 O1 2pz -0.0315 0.0091 0.0219 -0.0214 0.0958 -0.1522 -0.3310 -0.4077 -0.0328 -0.0178 69 O1 2pz -0.0333 0.0149 0.0442 -0.0265 0.0813 -0.1233 -0.2624 -0.3308 -0.0288 -0.0052 70 O1 2pz 0.2556 -0.1134 -0.1101 -0.0103 0.0671 -0.0090 -0.1939 -0.0788 -0.0385 0.0250 71 O1 3d0 -0.0015 -0.0016 -0.0011 -0.0021 0.0050 -0.0076 0.0015 0.0074 -0.0005 0.0006 72 O1 3d1+ 0.0032 -0.0017 -0.0028 -0.0004 0.0006 -0.0020 0.0006 0.0005 -0.0021 0.0020 73 O1 3d2+ 0.0025 0.0035 -0.0007 0.0052 -0.0072 0.0096 0.0005 -0.0054 0.0005 -0.0024 74 O23 1s -0.0420 -0.1762 -0.0093 0.0076 0.0019 -0.0423 -0.0215 0.0337 0.0037 0.0525 75 O23 1s 0.0828 0.1999 0.0577 -0.0354 0.0220 0.1000 0.0367 -0.0530 0.0029 -0.0865 76 O23 2px -0.0056 -0.0001 -0.0142 -0.6130 0.2376 0.3615 0.1689 -0.1919 -0.0088 -0.0972 77 O23 2px 0.0085 -0.0098 0.0123 -0.5085 0.1886 0.3096 0.1405 -0.1645 -0.0112 -0.0915 78 O23 2px 0.1623 -0.0175 0.1945 -0.1431 0.0106 0.0859 0.0268 -0.0205 0.0083 0.0592 79 O23 2py 0.0113 -0.0011 0.0164 0.4623 0.4765 0.1056 0.1843 -0.1044 0.0002 -0.0218 80 O23 2py -0.0059 -0.0183 0.0353 0.3810 0.3782 0.0909 0.1597 -0.0836 0.0095 -0.0341 81 O23 2py -0.0608 -0.0339 -0.0070 0.0836 0.0327 0.0235 0.0085 -0.0177 0.0086 -0.0386 82 O23 2pz -0.0006 0.0251 -0.0208 0.0281 0.2106 0.3744 -0.5515 0.3590 0.0465 -0.0078 83 O23 2pz 0.0208 0.0369 -0.0468 0.0256 0.1809 0.3001 -0.4434 0.2904 0.0379 -0.0150 84 O23 2pz 0.2187 -0.1958 0.2278 -0.0207 0.1372 0.1215 -0.3300 0.0184 0.0545 0.0106 85 O23 3d2- 0.0023 0.0060 0.0002 -0.0021 -0.0128 -0.0088 -0.0064 0.0051 0.0001 0.0033 86 O23 3d1- -0.0019 0.0026 -0.0031 -0.0019 -0.0015 -0.0001 -0.0023 0.0001 -0.0029 0.0014 87 O23 3d0 -0.0010 -0.0030 0.0012 0.0017 0.0102 0.0050 0.0095 -0.0066 0.0009 -0.0011 88 O23 3d1+ -0.0016 0.0020 -0.0002 0.0034 -0.0003 -0.0011 -0.0022 0.0012 0.0005 0.0020 89 O23 3d2+ -0.0013 -0.0035 -0.0004 0.0028 0.0079 0.0019 0.0029 -0.0010 0.0021 -0.0001 90 N12 1s -0.0950 -0.0290 0.0051 0.0062 -0.0082 -0.0012 0.0142 0.0048 0.0031 -0.0047 91 N12 2px 0.2289 0.0674 -0.0099 -0.0137 0.0213 0.0003 -0.0344 -0.0151 -0.0157 0.0148 92 N12 2px 0.3239 0.0533 -0.0321 -0.0158 0.0267 0.0163 -0.0488 -0.0174 -0.0269 0.0433 93 N12 2py 0.4038 0.1172 -0.0180 -0.0266 0.0369 0.0088 -0.0587 -0.0175 -0.0116 0.0311 94 N12 2py 0.4101 0.0917 0.0063 -0.0324 0.0427 0.0009 -0.0739 -0.0251 -0.0246 0.0559 95 N12 2pz 0.3352 0.0950 -0.0148 -0.0187 0.0262 0.0026 -0.0472 -0.0153 -0.0151 0.0229 96 N12 2pz 0.3777 0.1264 -0.0306 -0.0227 0.0518 0.0100 -0.0707 -0.0252 -0.0279 0.0426 97 N3 1s 0.0298 -0.0122 -0.0034 -0.0071 -0.0043 -0.0024 0.0044 -0.0044 -0.0038 0.0068 98 N3 2px 0.0829 -0.0320 -0.0080 -0.0202 -0.0123 -0.0068 0.0102 -0.0121 -0.0060 0.0174 99 N3 2px 0.1160 -0.0081 -0.0100 -0.0213 -0.0145 -0.0058 0.0196 -0.0118 -0.0214 0.0424 100 N3 2pz -0.1682 0.0608 0.0157 0.0376 0.0229 0.0120 -0.0230 0.0222 0.0239 -0.0469 101 N3 2pz -0.2131 0.0829 0.0326 0.0506 0.0362 0.0188 -0.0311 0.0381 0.0447 -0.0817 102 N45 1s 0.0183 -0.0839 -0.0676 0.0075 0.0037 -0.0002 -0.0142 -0.0091 -0.0076 -0.0076 103 N45 2px -0.0459 0.2087 0.1670 -0.0149 -0.0076 0.0010 0.0376 0.0274 0.0248 0.0196 104 N45 2px -0.0738 0.1848 0.3022 -0.0293 -0.0099 0.0025 0.0466 0.0111 0.0499 0.0333 105 N45 2py -0.0790 0.3608 0.3035 -0.0318 -0.0137 -0.0023 0.0648 0.0348 0.0368 0.0408 106 N45 2py -0.0609 0.2806 0.2445 -0.0135 -0.0118 -0.0017 0.0576 0.0497 0.0361 0.0466 107 N45 2pz 0.0628 -0.2898 -0.2499 0.0217 0.0098 0.0009 -0.0451 -0.0296 -0.0319 -0.0338 108 N45 2pz 0.0814 -0.3514 -0.2829 0.0577 0.0193 0.0028 -0.1316 -0.0409 -0.0513 -0.0451 109 N6 1s 0.0121 -0.0392 0.0710 -0.0072 0.0014 0.0051 -0.0063 0.0082 0.0086 0.0068 110 N6 2px 0.0633 -0.1940 0.3594 -0.0342 0.0059 0.0249 -0.0341 0.0377 0.0475 0.0416 111 N6 2px 0.0741 -0.1584 0.4101 -0.0380 0.0066 0.0305 -0.0371 0.0406 0.0672 0.0629 112 N6 2pz 0.0440 -0.1338 0.2576 -0.0211 0.0036 0.0149 -0.0201 0.0257 0.0358 0.0285 113 N6 2pz 0.0333 -0.1562 0.2826 -0.0262 0.0055 0.0289 -0.0484 0.0328 0.0503 0.0371 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0027 0.9920 0.9828 0.0265 0.0214 0.0212 0.0193 0.0182 0.0177 0.0128 1 FE1 1s -0.0021 -0.0001 -0.0005 -0.0098 -0.0656 -0.0961 0.0014 -0.0024 -0.0390 0.0720 2 FE1 1s -0.0037 0.0005 -0.0018 -0.0266 -0.1731 -0.2548 0.0022 -0.0047 -0.0904 0.2230 3 FE1 1s -0.0101 -0.0036 0.0018 -0.0133 -0.0606 -0.0851 0.0069 -0.0083 -0.0855 -0.0374 4 FE1 1s 0.0348 0.0126 -0.0111 0.0866 0.3853 0.6025 -0.0283 0.0293 0.4414 -0.3793 5 FE1 1s 0.0217 -0.0006 0.0385 -0.8246 -0.5786 -0.9044 0.0050 0.0466 -0.6139 -0.2436 6 FE1 1s 0.0053 -0.0038 0.0031 0.0036 -0.0129 -0.0267 -0.0033 0.0094 -0.0073 -0.0167 7 FE1 2px 0.0003 -0.0016 0.0011 0.0003 0.0065 -0.0045 -0.0076 0.0171 -0.0027 -0.0009 8 FE1 2px 0.0022 -0.0119 0.0081 0.0026 0.0520 -0.0363 -0.0631 0.1407 -0.0227 -0.0085 9 FE1 2px 0.0011 0.0015 -0.0012 -0.0020 -0.0168 0.0135 -0.0013 -0.0318 0.0076 0.0045 10 FE1 2px -0.0072 0.0404 0.0050 0.0069 0.0026 0.0004 0.1919 -0.3642 0.0548 0.0222 11 FE1 2px -0.0020 -0.0348 0.0112 0.0106 0.0503 -0.0352 -0.0166 0.0180 -0.0107 -0.0056 12 FE1 2pz -0.0002 0.0002 -0.0002 -0.0061 0.0070 0.0095 0.0001 0.0005 0.0052 -0.0087 13 FE1 2pz -0.0013 0.0015 -0.0017 -0.0482 0.0582 0.0790 0.0012 0.0038 0.0427 -0.0751 14 FE1 2pz 0.0015 0.0009 -0.0005 0.0182 0.0043 0.0083 -0.0012 -0.0005 -0.0008 0.0390 15 FE1 2pz -0.0388 -0.0183 0.0184 -0.0987 -0.1182 -0.2202 0.0176 -0.0175 -0.2303 0.0567 16 FE1 2pz -0.0171 0.0036 -0.0062 0.1135 0.0919 0.1374 0.0032 -0.0140 0.1051 0.1001 17 FE1 3d0 0.0669 0.0452 -0.0499 0.1602 -0.0593 -0.0451 0.0403 -0.0533 -0.4377 -0.3801 18 FE1 3d0 0.0341 0.0165 -0.0182 -0.1191 0.0626 0.0537 -0.0546 0.0692 0.5903 0.6083 19 FE1 3d0 0.0122 0.0196 -0.0212 0.1500 0.0710 0.1374 -0.0088 -0.0071 0.2811 0.1448 20 FE1 3d1+ 0.0011 0.3042 -0.5433 -0.0060 -0.0430 0.0417 -0.0601 -0.0153 0.0255 0.0267 21 FE1 3d1+ 0.0013 0.0907 -0.1739 0.0087 0.0143 -0.0199 0.0820 0.0030 -0.0331 -0.0461 22 FE1 3d1+ 0.0047 -0.0906 0.0123 -0.0209 -0.0108 0.0047 -0.1125 0.1791 -0.0281 -0.0127 23 FE1 3d2+ -0.0034 -0.5526 -0.2944 -0.0019 -0.0707 0.0518 -0.0101 0.0166 -0.0032 -0.0041 24 FE1 3d2+ -0.0013 -0.1612 -0.0893 0.0023 0.0516 -0.0371 -0.0179 0.0023 0.0030 0.0102 25 FE1 3d2+ 0.0019 0.0111 -0.0385 -0.0158 -0.0213 0.0149 0.0419 -0.0604 -0.0054 -0.0302 26 FE1 4f0 0.0005 0.0000 0.0000 0.0076 -0.0051 -0.0065 -0.0005 0.0002 -0.0022 0.0061 27 FE1 4f1+ 0.0000 -0.0001 0.0001 -0.0004 -0.0023 0.0017 -0.0029 0.0060 -0.0008 -0.0002 28 FE1 4f2+ 0.0000 -0.0003 0.0001 -0.0001 -0.0040 0.0030 0.0007 -0.0023 0.0005 -0.0001 29 FE1 4f3+ 0.0003 0.0000 -0.0001 0.0017 -0.0003 -0.0003 -0.0002 0.0001 0.0011 -0.0019 30 FE2 1s 0.0005 -0.0002 -0.0003 0.1371 -0.0076 0.0006 -0.0020 0.0000 0.0041 0.0659 31 FE2 1s -0.0001 -0.0006 -0.0001 0.3662 -0.0203 0.0033 -0.0049 -0.0009 0.0066 0.1840 32 FE2 1s 0.0060 0.0010 -0.0026 0.1281 -0.0041 0.0004 -0.0040 0.0045 0.0298 0.0551 33 FE2 1s -0.0379 -0.0131 0.0210 -1.2852 -0.0056 -0.1274 0.0300 -0.0176 -0.2668 -0.7329 34 FE2 1s -0.0248 0.0048 -0.0413 1.1024 0.5347 0.8416 -0.0046 -0.0466 0.6105 0.5335 35 FE2 1s -0.0039 0.0014 -0.0030 -0.0054 0.0069 0.0277 0.0023 -0.0106 -0.0017 -0.0021 36 FE2 2px 0.0001 0.0007 0.0014 0.0005 0.0146 -0.0103 0.0057 -0.0197 0.0023 -0.0001 37 FE2 2px 0.0005 0.0053 0.0104 0.0040 0.1169 -0.0830 0.0460 -0.1608 0.0187 -0.0011 38 FE2 2px 0.0003 -0.0032 -0.0047 0.0003 -0.0317 0.0233 -0.0159 0.0426 -0.0048 0.0010 39 FE2 2px 0.0036 -0.0380 -0.0148 -0.0209 -0.3006 0.2049 -0.1217 0.5078 -0.0598 0.0027 40 FE2 2px -0.0076 0.0362 0.0292 0.0020 0.0294 -0.0209 0.0196 0.0030 0.0037 0.0037 41 FE2 2pz -0.0007 -0.0002 0.0002 0.0114 -0.0073 -0.0087 0.0008 -0.0016 -0.0138 -0.0124 42 FE2 2pz -0.0050 -0.0018 0.0015 0.0914 -0.0585 -0.0701 0.0062 -0.0129 -0.1111 -0.1017 43 FE2 2pz 0.0054 0.0013 -0.0009 0.0119 0.0156 0.0211 -0.0045 0.0067 0.0566 0.0806 44 FE2 2pz -0.0404 -0.0154 0.0117 -0.3959 0.1263 0.0910 0.0094 0.0086 0.0438 0.0088 45 FE2 2pz -0.0065 -0.0003 -0.0089 0.1560 0.0970 0.1885 0.0009 -0.0249 0.0846 0.0502 46 FE2 3d0 -0.8077 -0.2367 0.1629 -0.0235 -0.0638 -0.0829 0.0075 -0.0116 -0.1192 -0.0307 47 FE2 3d0 -0.1915 -0.0561 0.0371 0.0027 0.0425 0.0597 -0.0031 0.0056 0.0732 -0.0161 48 FE2 3d0 -0.0025 0.0026 0.0242 -0.0894 0.0883 -0.0218 0.0002 0.0324 0.0362 0.0227 49 FE2 3d1+ 0.1500 0.1662 0.6110 0.0044 0.0649 -0.0456 0.0157 -0.0036 -0.0008 -0.0012 50 FE2 3d1+ 0.0356 0.0256 0.1251 -0.0027 -0.0552 0.0390 -0.0194 0.0040 0.0008 0.0019 51 FE2 3d1+ 0.0023 -0.0752 -0.0504 -0.0314 -0.1625 0.1009 -0.0565 0.1621 -0.0278 -0.0122 52 FE2 3d2+ -0.3845 0.5742 -0.1062 -0.0049 -0.0502 0.0326 0.0196 -0.1085 0.0149 0.0021 53 FE2 3d2+ -0.0852 0.1174 -0.0289 0.0036 0.0510 -0.0349 -0.0170 0.1028 -0.0153 -0.0035 54 FE2 3d2+ 0.0131 -0.0028 -0.0276 0.0222 0.0040 0.0111 -0.0180 0.1653 -0.0096 0.0104 55 FE2 4f0 0.0010 0.0002 -0.0004 0.0007 0.0029 0.0042 -0.0006 0.0008 0.0070 0.0059 56 FE2 4f1+ -0.0002 0.0000 -0.0005 0.0002 -0.0010 0.0007 0.0016 -0.0034 0.0008 0.0007 57 FE2 4f2+ 0.0005 -0.0008 0.0000 0.0003 0.0033 -0.0023 0.0002 0.0037 -0.0005 -0.0001 58 FE2 4f3+ -0.0002 -0.0001 0.0000 -0.0015 -0.0014 -0.0021 0.0001 -0.0001 -0.0011 -0.0016 59 H1 1s -0.0075 -0.0075 0.0255 0.0027 -0.0114 -0.0745 -0.3250 -0.1018 0.1979 -0.1334 60 H1 1s -0.0057 -0.0106 0.0357 0.1054 -0.0183 -0.1574 -0.3978 -0.1232 0.1468 -0.0740 61 H23 1s -0.0154 0.0011 -0.0222 0.0128 -0.1022 -0.1063 0.2728 0.1653 0.4394 -0.2656 62 H23 1s 0.0005 0.0099 -0.0363 0.1927 -0.2458 -0.2051 0.3501 0.1700 0.3429 -0.1416 63 O1 1s -0.0075 -0.0124 0.0367 -0.1334 -0.0189 0.1492 -0.2112 -0.0540 0.1827 -0.3429 64 O1 1s 0.0147 0.0290 -0.0469 0.0566 0.0509 -0.0413 0.1643 0.0167 -0.0982 -0.0706 65 O1 2px -0.0181 -0.0111 0.0567 -0.2285 0.0448 0.4399 0.6232 0.2006 -0.1688 0.1558 66 O1 2px -0.0191 -0.0176 0.0596 -0.0251 0.0238 -0.0548 -0.1287 -0.0204 0.0712 -0.0524 67 O1 2px 0.0017 -0.0045 0.0025 -0.0826 0.0321 0.0049 -0.0146 -0.0147 0.0631 -0.0158 68 O1 2pz 0.0145 0.1101 0.0241 -0.3559 -0.2634 -0.1357 -0.2582 0.6100 -0.1276 0.0691 69 O1 2pz 0.0113 0.1004 0.0151 0.0783 0.1015 0.0820 0.1538 -0.3299 0.0804 -0.0426 70 O1 2pz 0.0063 0.0705 -0.0079 0.3246 0.1710 0.2505 0.1060 -0.1338 0.2291 0.1033 71 O1 3d0 0.0002 -0.0003 -0.0025 0.0042 -0.0071 -0.0119 0.0231 0.0205 -0.0428 -0.0193 72 O1 3d1+ 0.0003 0.0038 -0.0006 -0.0102 0.0010 0.0027 0.0059 -0.0056 0.0101 0.0146 73 O1 3d2+ -0.0004 -0.0015 0.0025 -0.0153 0.0118 0.0089 -0.0437 -0.0081 0.0540 -0.0174 74 O23 1s -0.0060 0.0099 -0.0343 -0.2533 0.2182 0.1095 0.1843 0.1024 0.3932 -0.7122 75 O23 1s 0.0113 -0.0244 0.0432 0.0938 -0.0579 0.0420 -0.1334 -0.0492 -0.2077 -0.1269 76 O23 2px -0.0269 0.0104 -0.0724 0.2709 0.4570 -0.8038 0.4014 0.4649 0.1773 -0.1392 77 O23 2px -0.0199 0.0031 -0.0671 0.0061 -0.4241 0.3416 -0.1561 -0.2570 -0.0499 0.0504 78 O23 2px 0.0123 0.0005 -0.0677 0.0372 -0.2693 0.1415 -0.0566 -0.1210 -0.0496 0.0146 79 O23 2py 0.0512 -0.0037 0.0976 0.3661 -1.0073 -0.1328 0.4041 0.0305 0.4168 -0.2322 80 O23 2py 0.0497 -0.0115 0.0976 0.0461 0.3215 -0.1646 -0.0378 0.1041 -0.1598 0.0990 81 O23 2py 0.0025 -0.0142 0.0377 0.1298 0.0938 -0.1272 0.0223 0.0325 -0.1039 0.0487 82 O23 2pz 0.0830 -0.0818 -0.0485 -0.7062 -0.1600 -0.5544 0.2653 -0.6008 -0.0072 0.1684 83 O23 2pz 0.0685 -0.0776 -0.0374 0.1616 0.1039 0.2575 -0.1604 0.3251 0.0328 -0.0839 84 O23 2pz 0.0154 -0.0548 -0.0475 0.6116 0.3028 0.5410 -0.1209 0.1003 0.3673 0.1399 85 O23 3d2- -0.0005 0.0013 -0.0008 -0.0266 0.0071 0.0242 0.0346 0.0249 0.0992 -0.0313 86 O23 3d1- -0.0008 0.0022 -0.0009 0.0172 -0.0154 0.0030 0.0030 -0.0021 -0.0155 -0.0267 87 O23 3d0 0.0006 0.0004 0.0027 0.0063 -0.0179 -0.0207 -0.0143 -0.0329 -0.0799 -0.0350 88 O23 3d1+ -0.0005 0.0026 0.0011 0.0123 0.0115 -0.0107 0.0103 -0.0129 -0.0068 -0.0135 89 O23 3d2+ 0.0008 0.0000 0.0032 0.0143 -0.0229 0.0013 -0.0059 -0.0079 -0.0550 0.0224 90 N12 1s -0.0020 -0.0083 0.0042 -0.0108 -0.0116 -0.0344 -0.0012 0.0127 -0.0157 0.0284 91 N12 2px 0.0045 0.0235 -0.0178 0.0237 0.0322 0.0729 0.0167 -0.0432 0.0290 -0.0711 92 N12 2px 0.0034 0.0629 -0.0195 0.0396 0.0342 0.0719 0.0082 -0.0210 0.0571 0.0023 93 N12 2py 0.0081 0.0438 -0.0175 0.0405 0.0455 0.1351 0.0077 -0.0442 0.0495 -0.1199 94 N12 2py 0.0079 0.0604 -0.0436 0.0492 0.0519 0.1182 0.0480 -0.0551 0.0913 -0.0104 95 N12 2pz 0.0081 0.0336 -0.0199 0.0206 0.0447 0.0986 0.0042 -0.0283 0.0860 -0.0460 96 N12 2pz 0.0107 0.0618 -0.0257 0.0564 0.0558 0.1352 0.0455 -0.0676 0.0238 -0.0750 97 N3 1s -0.0020 0.0084 -0.0038 -0.0058 -0.0184 -0.0079 0.0025 -0.0153 -0.0023 0.0200 98 N3 2px -0.0042 0.0216 -0.0067 -0.0146 -0.0418 -0.0158 0.0029 -0.0343 0.0133 0.0637 99 N3 2px -0.0038 0.0483 -0.0226 -0.0271 -0.0432 -0.0328 0.0353 -0.0413 -0.0307 -0.0028 100 N3 2pz 0.0099 -0.0541 0.0244 0.0235 0.0876 0.0418 -0.0218 0.0764 0.0208 -0.0850 101 N3 2pz 0.0121 -0.0970 0.0380 0.0364 0.0945 0.0463 -0.0628 0.1011 -0.0151 -0.0529 102 N45 1s 0.0016 0.0091 0.0084 0.0499 0.0239 0.0052 0.0054 -0.0109 0.0215 0.0598 103 N45 2px -0.0036 -0.0247 -0.0258 -0.1138 -0.0474 -0.0084 -0.0172 0.0485 -0.0448 -0.1181 104 N45 2px 0.0017 -0.0581 -0.0401 -0.0983 -0.0475 -0.0048 0.0012 -0.0432 -0.0194 -0.0396 105 N45 2py -0.0016 -0.0448 -0.0405 -0.1980 -0.0834 -0.0147 -0.0151 0.0338 -0.0712 -0.2050 106 N45 2py -0.0002 -0.0419 -0.0440 -0.1399 -0.0293 -0.0274 -0.0143 0.0969 -0.0444 -0.0596 107 N45 2pz 0.0086 0.0368 0.0338 0.1464 0.0540 0.0114 0.0128 -0.0361 0.0509 0.1658 108 N45 2pz -0.0023 0.0580 0.0554 0.2571 0.1729 0.0236 0.0175 -0.0323 0.1188 0.1259 109 N6 1s 0.0025 -0.0083 -0.0096 0.0236 -0.0110 0.0185 -0.0085 0.0150 0.0077 0.0296 110 N6 2px 0.0125 -0.0472 -0.0523 0.1081 -0.0494 0.0764 -0.0339 0.0661 0.0293 0.1164 111 N6 2px 0.0176 -0.0658 -0.0757 0.0903 -0.0327 0.0585 -0.0168 0.0576 0.0175 0.0395 112 N6 2pz 0.0107 -0.0314 -0.0382 0.0690 -0.0282 0.0435 -0.0204 0.0442 0.0164 0.0823 113 N6 2pz 0.0102 -0.0512 -0.0474 0.1045 -0.0302 0.0813 -0.0240 0.0617 0.0420 0.0557 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0093 0.0091 0.0082 0.0069 0.0063 0.0058 0.0055 0.0055 0.0047 0.0040 1 FE1 1s 0.0522 0.0080 0.0929 0.0005 0.0033 -0.0024 0.1473 0.0563 -0.0015 -0.0253 2 FE1 1s 0.1673 0.0252 0.2913 0.0024 0.0128 -0.0088 0.5119 0.1965 -0.0028 -0.0969 3 FE1 1s -0.0305 -0.0024 -0.0251 -0.0031 -0.0098 0.0044 -0.1721 -0.0695 -0.0088 0.0580 4 FE1 1s -0.5897 -0.1257 -0.8016 -0.0335 -0.0220 0.0383 -1.5156 -0.5758 0.0565 0.2530 5 FE1 1s -0.5329 -0.1132 1.4360 0.1133 0.4561 0.0377 -1.8326 -0.5271 0.0860 -0.2004 6 FE1 1s -0.0952 -0.0180 0.0720 0.0024 0.0221 0.0107 -0.2033 -0.0680 0.0088 0.0005 7 FE1 2px 0.0085 -0.0369 -0.0007 0.0011 0.0330 -0.0335 0.0062 -0.0148 0.0429 0.0189 8 FE1 2px 0.0751 -0.3268 -0.0070 0.0099 0.3084 -0.3146 0.0578 -0.1371 0.4173 0.1908 9 FE1 2px -0.0460 0.1907 0.0002 -0.0114 -0.2362 0.2723 -0.0547 0.1315 -0.4091 -0.2118 10 FE1 2px -0.1015 0.4140 0.0378 0.1042 -0.6519 0.3281 -0.1010 0.2685 -0.5407 -0.1383 11 FE1 2px -0.0207 0.0583 0.0101 0.1321 0.0717 0.1434 -0.0488 0.1599 -0.0712 0.2041 12 FE1 2pz 0.0347 0.0071 0.0525 0.0004 0.0052 0.0033 -0.0336 -0.0098 0.0003 -0.0041 13 FE1 2pz 0.3058 0.0628 0.4696 0.0036 0.0485 0.0314 -0.3169 -0.0921 0.0031 -0.0447 14 FE1 2pz -0.2102 -0.0446 -0.3494 -0.0021 -0.0387 -0.0279 0.2892 0.0853 0.0018 0.0339 15 FE1 2pz -0.1966 -0.0124 -0.5609 -0.0119 -0.1429 -0.0565 1.1121 0.3786 -0.0587 0.2183 16 FE1 2pz 0.2871 0.0654 -0.3159 -0.0016 -0.0863 -0.0127 0.5250 0.1659 -0.0226 0.0413 17 FE1 3d0 0.1697 0.0500 0.0035 0.0261 0.0035 0.0134 0.0521 0.0285 -0.0041 0.0553 18 FE1 3d0 -0.3388 -0.0977 -0.0277 -0.0418 0.0029 -0.0231 -0.1489 -0.0772 0.0179 -0.1609 19 FE1 3d0 0.1158 0.0125 0.1014 -0.0712 -0.1206 0.0018 -0.2307 -0.1462 -0.0688 -0.2090 20 FE1 3d1+ -0.0515 0.0659 -0.0034 0.4152 0.2758 0.2115 0.0176 0.0106 0.1416 -0.0200 21 FE1 3d1+ 0.0838 -0.0969 0.0030 -0.7494 -0.5938 -0.4409 0.0069 -0.1415 -0.2990 -0.0749 22 FE1 3d1+ -0.0132 -0.0912 -0.0627 -0.0536 0.3492 -0.0244 -0.0203 0.0228 0.1127 -0.0011 23 FE1 3d2+ 0.0446 -0.1767 0.0178 0.1933 -0.3595 0.0963 0.0786 -0.2615 0.0588 0.0521 24 FE1 3d2+ -0.0648 0.2341 -0.0272 -0.2623 0.7005 -0.1258 -0.1746 0.5830 -0.0929 -0.0442 25 FE1 3d2+ -0.0265 0.0821 -0.0242 -0.1083 0.0448 -0.0055 -0.0534 0.1027 -0.0204 0.1587 26 FE1 4f0 -0.0251 -0.0063 -0.0366 0.0013 -0.0016 -0.0007 0.0051 -0.0003 0.0078 -0.0058 27 FE1 4f1+ 0.0026 0.0015 0.0052 0.0122 0.0030 -0.0204 0.0006 -0.0101 -0.0340 -0.0466 28 FE1 4f2+ 0.0000 -0.0046 -0.0015 -0.0032 0.0005 -0.0051 -0.0036 0.0098 0.0099 0.0303 29 FE1 4f3+ -0.0041 -0.0010 -0.0003 -0.0005 -0.0003 0.0003 0.0046 0.0018 0.0010 0.0032 30 FE2 1s 0.0906 0.0198 -0.0441 0.0051 0.0054 0.0004 -0.1111 -0.0358 0.0000 -0.0168 31 FE2 1s 0.2977 0.0656 -0.1350 0.0175 0.0178 0.0009 -0.3759 -0.1200 -0.0011 -0.0611 32 FE2 1s -0.0730 -0.0181 -0.0052 -0.0060 -0.0025 0.0022 0.0845 0.0225 0.0054 0.0250 33 FE2 1s -0.9384 -0.1979 0.4056 -0.0266 -0.0271 -0.0208 1.2540 0.4372 0.0078 0.2910 34 FE2 1s 1.2261 0.2654 -1.3246 -0.0740 -0.4182 -0.0539 1.8949 0.5845 -0.1020 -0.0322 35 FE2 1s 0.0144 -0.0019 -0.0875 -0.0085 -0.0222 -0.0073 0.2000 0.0637 -0.0067 0.0070 36 FE2 2px 0.0048 -0.0281 0.0001 0.0239 -0.0122 -0.0045 -0.0165 0.0438 -0.0197 0.0099 37 FE2 2px 0.0416 -0.2438 0.0010 0.2145 -0.1116 -0.0415 -0.1530 0.4070 -0.1840 0.0949 38 FE2 2px -0.0256 0.1495 0.0001 -0.1567 0.0822 0.0386 0.1303 -0.3465 0.1800 -0.1132 39 FE2 2px -0.0429 0.3468 -0.0317 -0.4217 0.3684 -0.0057 0.2281 -0.6201 0.2779 0.2047 40 FE2 2px -0.0258 0.0852 0.0155 0.0157 -0.0006 -0.1751 0.0571 -0.1703 0.1177 -0.0120 41 FE2 2pz -0.0411 -0.0097 0.0251 -0.0023 0.0026 0.0020 -0.0318 -0.0126 0.0010 -0.0062 42 FE2 2pz -0.3541 -0.0837 0.2191 -0.0204 0.0243 0.0180 -0.2931 -0.1158 0.0100 -0.0599 43 FE2 2pz 0.2151 0.0503 -0.1534 0.0154 -0.0161 -0.0157 0.2361 0.0946 -0.0070 0.0592 44 FE2 2pz 0.6137 0.1655 -0.4648 0.0373 -0.1043 -0.0337 1.2533 0.4549 -0.0423 0.1641 45 FE2 2pz 0.1434 0.0223 -0.3744 -0.0304 -0.1090 -0.0230 0.5682 0.1813 -0.0249 0.0051 46 FE2 3d0 0.0538 0.0190 -0.2334 0.0220 0.0015 0.0024 0.0059 0.0030 0.0193 -0.0338 47 FE2 3d0 -0.0530 -0.0219 0.3677 -0.0387 -0.0072 -0.0019 0.0489 0.0156 -0.0428 0.0898 48 FE2 3d0 -0.0481 0.0271 0.1058 0.0666 -0.0032 -0.0333 0.4203 0.1851 0.0025 0.1220 49 FE2 3d1+ 0.0314 -0.0958 -0.0196 -0.2060 0.0363 0.3938 0.0253 -0.0313 0.1219 -0.0826 50 FE2 3d1+ -0.0523 0.1587 0.0379 0.3923 -0.0930 -0.8552 -0.0595 0.0806 -0.1629 0.1978 51 FE2 3d1+ -0.0115 0.0049 -0.0358 -0.0789 0.2763 -0.0145 0.0355 -0.1438 -0.0184 0.2553 52 FE2 3d2+ 0.0303 -0.1220 -0.0144 -0.0502 0.1797 0.0659 0.0680 -0.1746 -0.2967 0.1285 53 FE2 3d2+ -0.0500 0.1843 0.0256 0.1194 -0.3161 -0.2194 -0.1372 0.3411 0.6268 -0.2514 54 FE2 3d2+ -0.0062 0.1158 0.0271 -0.1130 -0.1506 0.0718 0.0275 -0.0121 0.0957 -0.0351 55 FE2 4f0 -0.0055 -0.0018 0.0073 -0.0011 0.0002 -0.0005 -0.0164 -0.0056 0.0014 -0.0090 56 FE2 4f1+ -0.0013 0.0071 0.0001 0.0121 0.0039 0.0037 0.0058 -0.0152 0.0080 -0.0293 57 FE2 4f2+ -0.0019 0.0088 0.0007 0.0005 -0.0044 -0.0029 0.0028 -0.0090 -0.0003 -0.0155 58 FE2 4f3+ 0.0018 0.0005 -0.0057 0.0007 0.0000 0.0000 -0.0011 -0.0003 -0.0003 0.0043 59 H1 1s 0.0353 0.1109 0.0451 0.0549 -0.0056 -0.0123 0.0488 -0.0917 -0.0619 -0.1135 60 H1 1s 0.0264 0.0878 -0.0012 0.0248 0.0187 0.0033 0.0427 -0.0666 -0.0054 -0.0921 61 H23 1s 0.1253 -0.0670 0.0754 -0.0601 -0.0007 0.0181 -0.0011 0.1134 0.0541 0.2270 62 H23 1s 0.1179 -0.0509 -0.0094 -0.0265 -0.0278 -0.0078 -0.0013 0.0745 -0.0024 0.0155 63 O1 1s 0.0403 0.6779 -0.0610 0.0647 -0.0314 -0.0500 0.0203 0.0263 0.0408 -0.0136 64 O1 1s 0.0240 0.1579 -0.0698 -0.0362 -0.1011 -0.0625 0.0542 -0.0292 0.0545 -0.1176 65 O1 2px -0.0163 0.2044 0.0315 0.1603 0.0852 -0.0195 -0.0213 0.0010 -0.0196 -0.1260 66 O1 2px -0.0420 -0.1623 -0.0245 -0.0223 0.0350 -0.0228 -0.0733 0.1861 0.1050 0.3158 67 O1 2px -0.0252 -0.2278 -0.0110 -0.0448 -0.0278 -0.0047 -0.0364 0.0765 0.0073 -0.0164 68 O1 2pz 0.1073 -0.0636 -0.1170 0.0563 -0.1525 -0.0244 -0.2068 0.0858 -0.1911 0.0463 69 O1 2pz -0.1160 0.0467 0.1568 -0.1076 0.0503 -0.1893 0.4368 -0.2059 0.3474 -0.0610 70 O1 2pz 0.1345 0.1098 -0.0446 -0.1909 -0.1019 -0.2612 0.5614 -0.3671 0.3829 -0.1653 71 O1 3d0 -0.0372 0.0557 -0.0648 -0.1135 -0.0252 0.0057 -0.0165 0.1174 0.1147 0.1030 72 O1 3d1+ -0.0078 0.0144 -0.0002 -0.0278 -0.0296 -0.2378 0.3430 -0.1028 0.2677 0.0518 73 O1 3d2+ 0.0069 0.0637 0.0460 0.0786 0.0257 -0.0280 0.0147 -0.0485 -0.0561 -0.2470 74 O23 1s 0.4824 -0.5268 -0.2051 -0.0043 0.0279 0.0697 0.0459 0.0164 -0.0088 -0.1671 75 O23 1s 0.1091 -0.1023 -0.1609 0.0734 0.0647 0.0765 0.0751 0.0751 -0.0415 -0.0661 76 O23 2px -0.1309 0.3940 -0.0134 0.1534 0.0051 0.0492 0.0979 -0.2186 -0.1548 0.0498 77 O23 2px 0.1577 -0.4281 0.0013 -0.2242 0.1163 -0.1339 -0.1610 0.5195 0.3073 -0.0635 78 O23 2px 0.1824 -0.3649 -0.0394 -0.2742 -0.0276 -0.0609 -0.1180 0.3009 0.1386 -0.2742 79 O23 2py -0.0876 -0.0137 -0.0412 0.1000 0.0892 -0.0514 0.0004 0.1525 0.0690 -0.1787 80 O23 2py 0.1049 0.1130 0.0462 0.1061 -0.0216 0.0559 0.0309 -0.0710 -0.0666 0.4563 81 O23 2py 0.1392 -0.0055 -0.0171 0.1046 0.0458 0.0268 0.0254 -0.0607 -0.0582 0.0104 82 O23 2pz 0.1627 0.1351 -0.2511 -0.0286 0.1499 0.0265 -0.2479 -0.2386 0.1819 0.0206 83 O23 2pz -0.2131 -0.1367 0.3163 0.0538 -0.0824 0.1743 0.5543 0.5355 -0.3545 -0.0737 84 O23 2pz 0.2144 -0.0790 -0.1740 0.0397 -0.1732 0.2541 0.5910 0.6703 -0.4409 -0.0217 85 O23 3d2- 0.0369 0.0064 0.0749 0.0179 -0.0484 0.0597 0.0314 -0.1050 -0.0918 0.6312 86 O23 3d1- 0.0156 0.0175 0.0049 -0.0869 0.1308 -0.2914 -0.4215 -0.3889 0.0816 0.0881 87 O23 3d0 -0.0436 -0.0678 -0.1256 0.1347 0.0244 -0.0005 0.0807 -0.0986 -0.0954 -0.0646 88 O23 3d1+ 0.0036 0.0137 0.0137 0.1100 -0.2182 0.0904 -0.2766 -0.1284 0.4125 -0.0232 89 O23 3d2+ -0.0496 0.1065 -0.0338 0.2146 -0.0090 0.0397 0.0981 -0.2749 -0.2414 0.1323 90 N12 1s 0.0830 -0.0069 0.1137 0.0033 0.0250 -0.0252 0.0209 -0.0205 -0.0089 -0.0571 91 N12 2px -0.1412 0.0357 -0.2098 -0.0563 -0.0746 0.0185 -0.0502 0.0354 -0.0089 0.1053 92 N12 2px 0.0189 -0.1124 -0.0289 -0.0444 -0.2431 -0.0776 0.0610 -0.1102 -0.1328 -0.1989 93 N12 2py -0.2374 0.0103 -0.3616 -0.0064 -0.1438 0.0819 -0.0708 0.0223 0.0173 0.1790 94 N12 2py -0.0267 0.0287 -0.0762 -0.1713 -0.2522 -0.1035 0.0809 -0.1552 -0.1389 -0.2165 95 N12 2pz -0.2336 0.0117 -0.3182 -0.0394 -0.1052 0.0457 -0.0732 0.0299 -0.0020 0.1403 96 N12 2pz -0.0643 -0.0188 -0.0754 -0.0684 -0.2486 -0.0795 0.1281 -0.0975 -0.1140 -0.1598 97 N3 1s 0.0248 0.0254 0.0481 -0.0031 -0.0172 0.0329 -0.0097 0.0343 0.0242 0.0966 98 N3 2px 0.0224 0.0425 0.0789 0.0063 -0.0401 0.0735 -0.0142 0.0647 0.0590 0.1923 99 N3 2px 0.0155 -0.0150 0.0488 -0.0814 -0.1626 -0.0789 0.0313 -0.1234 -0.1230 -0.3114 100 N3 2pz -0.0976 -0.0986 -0.2007 0.0509 0.1644 -0.1134 0.0169 -0.1062 -0.0558 -0.3535 101 N3 2pz -0.0669 0.0066 -0.0607 0.1043 0.3445 0.1301 -0.0261 0.2569 0.2589 0.6540 102 N45 1s 0.1182 0.0088 -0.0566 0.0414 -0.0183 -0.0193 -0.0066 0.0409 -0.0185 0.0176 103 N45 2px -0.2095 -0.0063 0.0998 -0.0991 0.0343 0.0881 0.0235 -0.0697 0.0572 -0.0337 104 N45 2px -0.0515 -0.1363 0.0396 0.0018 0.1346 0.0657 -0.0064 -0.0295 -0.0807 0.0760 105 N45 2py -0.3591 -0.0388 0.1737 -0.1507 0.0853 0.0944 0.0497 -0.1523 0.0214 -0.0262 106 N45 2py -0.1332 0.0003 0.1147 -0.0883 -0.0173 0.1717 -0.0043 -0.0038 -0.0467 0.0289 107 N45 2pz 0.3161 0.0305 -0.1791 0.1272 -0.0560 -0.0973 -0.0415 0.1132 -0.0443 0.0318 108 N45 2pz 0.0503 0.0633 0.0487 0.0957 -0.1218 -0.1307 0.1327 0.1145 0.0717 -0.0486 109 N6 1s 0.0559 0.0309 -0.0296 -0.0347 0.0178 0.0162 0.0186 -0.0343 0.0171 -0.0059 110 N6 2px 0.1982 0.1011 -0.1067 -0.1576 0.0885 0.1113 0.0700 -0.1529 0.0410 -0.0013 111 N6 2px 0.0988 -0.0278 -0.0761 -0.0924 0.0258 0.1976 0.0298 -0.0165 -0.0991 -0.0199 112 N6 2pz 0.1530 0.0778 -0.0955 -0.1078 0.0543 0.0886 0.0462 -0.1080 0.0470 -0.0156 113 N6 2pz 0.0433 -0.0167 -0.0089 -0.0554 0.0933 0.1201 0.0862 -0.0234 -0.0713 0.0753 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0038 0.0037 0.0034 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0617 0.0914 -0.0645 -0.0407 -0.0042 0.0020 -0.0208 0.0037 0.0070 -0.1190 2 FE1 1s 0.2407 0.3589 -0.2424 -0.1214 -0.0130 0.0080 -0.0829 0.0159 0.0352 -0.4693 3 FE1 1s -0.1618 -0.2501 0.1275 -0.0685 -0.0054 -0.0044 0.0691 -0.0163 -0.0596 0.2833 4 FE1 1s -0.5412 -0.7032 0.9648 1.2117 0.0875 -0.0719 -0.3465 0.0778 0.6071 0.4251 5 FE1 1s 0.9265 1.4472 -0.0683 -0.9308 0.2966 0.5637 1.7297 0.0935 0.4760 -1.2467 6 FE1 1s 0.0410 0.0788 0.0442 0.0711 0.0252 0.0258 0.0895 -0.0085 -0.0161 -0.0831 7 FE1 2px 0.0211 -0.0139 -0.0003 -0.0006 -0.0148 -0.0035 0.0018 -0.0303 0.0044 0.0012 8 FE1 2px 0.2096 -0.1396 -0.0031 -0.0063 -0.1450 -0.0441 0.0194 -0.3333 0.0497 0.0156 9 FE1 2px -0.2417 0.1581 0.0036 0.0108 0.1824 0.0375 -0.0234 0.4072 -0.0590 -0.0173 10 FE1 2px 0.4890 -0.3996 0.0688 0.0020 0.2217 -0.0933 -0.0040 -0.4470 0.0592 -0.0152 11 FE1 2px -0.0747 0.1164 -0.0464 -0.0393 -0.0553 -0.0070 0.0127 -0.0018 0.0032 -0.0011 12 FE1 2pz 0.0120 0.0243 0.0418 -0.0331 -0.0040 -0.0010 -0.0193 0.0022 0.0117 0.0310 13 FE1 2pz 0.1312 0.2598 0.4254 -0.3443 -0.0417 -0.0093 -0.1988 0.0234 0.1197 0.3225 14 FE1 2pz -0.0983 -0.2228 -0.4568 0.4161 0.0531 0.0157 0.2717 -0.0307 -0.1644 -0.4054 15 FE1 2pz -0.4917 -0.5552 -0.1560 0.4190 0.0106 -0.0572 -0.5499 0.0039 0.2080 0.2196 16 FE1 2pz -0.2071 -0.3383 -0.0254 -0.1753 -0.1006 -0.1236 -0.4623 -0.0084 -0.1286 0.3216 17 FE1 3d0 -0.1207 -0.1388 -0.1060 -0.0369 -0.0045 -0.0004 0.0321 -0.0021 -0.0379 0.0160 18 FE1 3d0 0.3613 0.4215 0.3781 0.1241 0.0215 0.0077 -0.0309 0.0016 0.0638 -0.0339 19 FE1 3d0 0.1573 -0.0335 -0.0022 -0.2853 -0.0677 -0.0721 0.2100 -0.0812 -0.3919 0.0050 20 FE1 3d1+ 0.0666 -0.0808 -0.0015 -0.0026 0.0428 -0.0150 -0.0026 0.0816 -0.0161 0.0007 21 FE1 3d1+ -0.1407 0.1190 0.0168 0.0495 -0.1732 0.0750 -0.0016 -0.1732 0.0388 0.0055 22 FE1 3d1+ -0.2707 0.1494 -0.0043 0.0713 -0.0095 -0.1179 0.0014 0.3741 -0.0113 0.0265 23 FE1 3d2+ 0.0139 0.0109 -0.0053 -0.0010 0.0304 0.0217 -0.0088 0.1600 -0.0277 -0.0001 24 FE1 3d2+ -0.0346 0.0063 0.0011 -0.0272 -0.0248 -0.0744 0.0254 -0.3971 0.0631 -0.0036 25 FE1 3d2+ -0.0381 0.0259 -0.0091 0.1083 0.0203 -0.0246 -0.0129 0.3085 -0.0049 0.0173 26 FE1 4f0 0.0395 0.0584 0.0934 0.0943 0.0156 0.0090 0.1645 -0.0633 -0.3564 -0.7348 27 FE1 4f1+ -0.0454 0.0267 0.0010 -0.0102 -0.0588 0.0374 -0.0058 -0.0549 0.0311 0.0591 28 FE1 4f2+ 0.0251 -0.0105 -0.0018 -0.0080 0.0261 -0.0322 0.0042 -0.0584 0.0099 -0.0036 29 FE1 4f3+ -0.0005 0.0070 0.0459 0.0012 -0.0016 -0.0014 -0.0183 -0.0054 -0.0136 -0.1236 30 FE2 1s 0.0369 0.0412 -0.0646 0.0259 -0.0059 -0.0149 -0.1186 -0.0111 -0.0578 0.0320 31 FE2 1s 0.1334 0.1485 -0.2586 0.0955 -0.0216 -0.0563 -0.4667 -0.0402 -0.2078 0.1376 32 FE2 1s -0.0516 -0.0561 0.1938 -0.0381 0.0086 0.0284 0.3086 0.0094 0.0393 -0.1328 33 FE2 1s -0.5572 -0.5742 0.7041 -0.2697 0.0926 0.1732 0.5097 0.2828 1.5782 -0.1212 34 FE2 1s -0.4290 -0.8367 -0.7091 0.5830 -0.3629 -0.5999 -1.8954 -0.2193 -1.2764 1.3199 35 FE2 1s -0.0552 -0.0958 -0.0467 -0.0164 -0.0221 -0.0255 -0.0507 0.0129 0.0435 0.0677 36 FE2 2px 0.0203 -0.0123 0.0013 -0.0004 0.0111 0.0172 -0.0016 0.0129 -0.0020 0.0015 37 FE2 2px 0.1972 -0.1201 0.0129 -0.0046 0.1180 0.1726 -0.0165 0.1396 -0.0218 0.0161 38 FE2 2px -0.2129 0.1270 -0.0135 0.0054 -0.1374 -0.2097 0.0205 -0.1656 0.0264 -0.0201 39 FE2 2px 0.0180 0.0633 -0.0092 -0.0019 -0.2666 -0.4460 0.0738 0.3735 -0.0217 0.0034 40 FE2 2px 0.0109 -0.0143 -0.0048 -0.0358 0.2500 0.2236 -0.0482 -0.0835 -0.0144 0.0093 41 FE2 2pz 0.0144 0.0177 0.0020 0.0120 0.0035 0.0048 0.0386 0.0056 0.0305 0.0064 42 FE2 2pz 0.1399 0.1734 0.0320 0.1179 0.0363 0.0510 0.4096 0.0599 0.3262 0.0704 43 FE2 2pz -0.1346 -0.1650 0.0137 -0.1323 -0.0392 -0.0556 -0.4616 -0.0724 -0.3936 -0.0989 44 FE2 2pz -0.3514 -0.3853 -0.3192 0.0491 -0.0685 -0.1080 -0.6454 -0.0150 -0.0987 0.5836 45 FE2 2pz -0.1420 -0.2560 -0.2208 0.2444 -0.0529 -0.1056 -0.2414 -0.0033 -0.0009 0.2376 46 FE2 3d0 0.1152 0.1741 0.3208 0.0591 0.0155 0.0154 0.1864 -0.0277 -0.1567 0.1417 47 FE2 3d0 -0.2962 -0.4356 -0.7221 -0.1586 -0.0432 -0.0411 -0.4406 0.0711 0.3935 -0.2940 48 FE2 3d0 -0.0931 0.0088 -0.1365 0.0923 0.1010 0.0982 -0.0113 -0.0402 -0.1375 0.2502 49 FE2 3d1+ 0.0126 -0.0395 -0.0017 0.0053 -0.0583 -0.0048 0.0028 0.0756 -0.0099 0.0050 50 FE2 3d1+ -0.0236 0.0915 0.0005 -0.0384 0.3180 0.0609 -0.0232 -0.1835 0.0122 -0.0104 51 FE2 3d1+ 0.0459 0.0137 -0.0176 0.0365 -0.1588 -0.0450 0.0251 0.3545 -0.0051 0.0127 52 FE2 3d2+ -0.0015 0.0455 0.0010 0.0087 -0.0424 -0.0333 0.0037 -0.1292 0.0213 -0.0071 53 FE2 3d2+ 0.0052 -0.0960 -0.0050 -0.0331 0.2056 0.1126 -0.0182 0.2923 -0.0518 0.0169 54 FE2 3d2+ 0.0472 -0.0031 0.0108 -0.0258 -0.0073 -0.0565 -0.0130 -0.2435 -0.0137 -0.0006 55 FE2 4f0 0.0213 0.0255 0.0378 0.0118 0.0026 0.0022 0.0391 -0.0036 -0.0261 0.0294 56 FE2 4f1+ -0.0188 0.0033 0.0004 0.0040 -0.0276 0.0171 -0.0005 -0.0023 -0.0004 0.0023 57 FE2 4f2+ -0.0199 0.0106 0.0003 0.0068 -0.0402 0.0072 0.0002 -0.0388 0.0061 -0.0030 58 FE2 4f3+ -0.0102 -0.0129 0.0054 -0.0102 -0.0028 -0.0026 -0.0344 0.0056 0.0329 -0.0292 59 H1 1s -0.2258 -0.0269 0.0313 0.0044 -0.0465 0.0115 0.1191 -0.0311 -0.0696 0.0248 60 H1 1s -0.0592 0.1213 -0.0732 0.0521 -0.0168 0.0394 -0.0214 -0.0206 -0.0370 -0.0640 61 H23 1s -0.0077 -0.2455 0.0593 -0.0311 0.0527 0.0076 0.2242 -0.0005 -0.1536 0.0499 62 H23 1s 0.2216 0.0816 -0.1292 0.0631 0.0262 -0.0415 0.0005 -0.0107 -0.0876 -0.1763 63 O1 1s 0.4500 0.0095 -0.0460 0.1923 -0.4155 0.2060 -0.1266 0.0466 0.1030 -0.2522 64 O1 1s 0.2814 0.0728 0.0358 0.1515 -0.5085 0.2829 -0.1904 0.0865 0.0716 -0.3529 65 O1 2px -0.0836 0.0052 -0.0035 0.0265 -0.1119 0.0694 0.0309 -0.0229 -0.0462 -0.0495 66 O1 2px 0.3180 -0.0672 -0.0357 -0.0626 0.3387 -0.1580 -0.1075 0.0438 0.1689 0.1397 67 O1 2px -0.0070 -0.2165 0.2548 -0.1184 -0.0610 -0.0807 -0.0522 0.0585 0.0697 0.0530 68 O1 2pz -0.0929 -0.0606 -0.1180 0.0003 -0.0401 -0.0041 -0.0583 -0.0485 0.0408 0.0293 69 O1 2pz 0.1092 0.1477 0.1862 -0.0343 0.0738 0.0287 0.1117 0.1931 -0.0614 -0.0700 70 O1 2pz 0.0128 -0.1008 0.0434 -0.0093 -0.1178 -0.1326 -0.2356 -0.2062 -0.2665 0.1712 71 O1 3d0 0.0855 -0.0485 0.2564 -0.1471 0.3400 -0.4996 -0.3009 0.1053 0.1811 -0.1800 72 O1 3d1+ -0.0405 0.0927 -0.0166 -0.0365 -0.1055 -0.0574 0.0260 0.0873 0.0538 0.1429 73 O1 3d2+ -0.5190 -0.0646 0.2018 -0.1317 0.1481 -0.2478 0.0882 -0.0448 -0.1160 -0.0152 74 O23 1s 0.0449 0.6605 -0.1503 0.1781 0.4414 -0.2097 -0.2322 -0.0217 0.2075 -0.5105 75 O23 1s 0.1780 0.5310 0.0157 0.0394 0.5074 -0.3069 -0.3337 -0.0879 0.1625 -0.7132 76 O23 2px -0.0002 0.0316 0.0155 0.0324 -0.1272 0.1001 -0.0322 0.0037 0.0532 0.0460 77 O23 2px -0.0307 -0.0752 0.0127 -0.0763 0.2810 -0.1876 0.1079 -0.0348 -0.1854 -0.1397 78 O23 2px 0.1188 0.0661 -0.1858 0.1836 -0.1954 -0.0558 0.0949 0.1120 -0.0810 -0.0771 79 O23 2py -0.0822 0.0053 0.0172 0.0078 -0.0559 0.0195 -0.0567 0.0010 0.0891 0.1005 80 O23 2py 0.2764 -0.1415 0.0388 -0.0972 0.2201 -0.0626 0.2016 -0.0383 -0.3273 -0.2946 81 O23 2py 0.2710 0.1999 -0.3888 0.1679 0.0631 -0.0453 0.1510 -0.0320 -0.1077 -0.1304 82 O23 2pz -0.1064 -0.2342 -0.2455 -0.0110 0.0309 -0.0168 -0.1312 0.0648 0.0491 0.0717 83 O23 2pz 0.2335 0.3358 0.3962 -0.0640 -0.0651 0.0121 0.2632 -0.2124 -0.0236 -0.1763 84 O23 2pz -0.0533 -0.2087 0.0746 0.2275 -0.1586 -0.2640 -0.4886 0.0850 -0.4761 0.3754 85 O23 3d2- 0.0905 -0.5219 0.3426 -0.2569 0.0240 0.0169 0.1176 -0.1064 -0.1954 -0.0031 86 O23 3d1- -0.0607 0.0101 0.0028 0.0322 0.0066 0.0191 -0.0369 0.6110 -0.2161 -0.2521 87 O23 3d0 -0.1355 0.0296 0.5177 -0.1744 -0.4017 0.4309 -0.6682 -0.0252 0.3656 -0.3461 88 O23 3d1+ -0.0584 0.0000 -0.0227 -0.0030 -0.2001 -0.1685 0.0312 -0.9701 0.1284 -0.1518 89 O23 3d2+ 0.1957 0.2880 -0.2188 0.0786 0.4230 -0.4464 -0.0267 -0.1732 0.1822 0.0393 90 N12 1s 0.0383 -0.0829 0.0649 0.1869 0.0238 -0.0086 -0.0218 -0.0019 0.0161 0.0040 91 N12 2px -0.0758 0.1271 -0.1103 -0.2723 -0.0445 0.0225 0.0328 -0.0248 -0.0140 0.0147 92 N12 2px 0.0356 -0.3630 0.1887 0.5499 0.0448 0.0017 -0.1288 -0.1478 0.0718 0.0736 93 N12 2py -0.1227 0.2087 -0.1893 -0.4643 -0.0659 0.0410 0.0524 0.0324 -0.0369 0.0243 94 N12 2py -0.0066 -0.5789 0.3172 1.0052 0.1263 -0.1529 -0.2146 0.0622 0.1118 0.1378 95 N12 2pz -0.0909 0.2089 -0.1272 -0.3954 -0.0621 0.0315 0.0336 0.0021 -0.0173 0.0182 96 N12 2pz 0.0709 -0.3998 0.2730 1.0157 0.1126 -0.0292 -0.2693 -0.1083 0.2394 0.1030 97 N3 1s -0.0760 0.0758 0.0122 0.0703 -0.0025 0.0035 -0.0054 0.0020 0.0058 0.0005 98 N3 2px -0.1289 0.1448 0.0324 0.1201 -0.0053 0.0144 -0.0162 0.0105 0.0115 -0.0019 99 N3 2px 0.3025 -0.1149 -0.0331 -0.2424 0.0285 -0.0228 0.0614 0.0224 -0.0145 -0.0611 100 N3 2pz 0.2671 -0.2840 -0.0451 -0.2303 0.0225 -0.0337 0.0186 -0.0062 -0.0095 0.0207 101 N3 2pz -0.5428 0.3912 0.0540 0.6063 -0.0016 0.0298 -0.1398 0.1605 0.1176 0.0625 102 N45 1s -0.0104 -0.0248 0.0049 -0.0073 -0.1001 -0.0728 0.1182 0.0590 0.1527 -0.0467 103 N45 2px 0.0202 0.0395 0.0033 0.0102 0.1436 0.1190 -0.1502 -0.0647 -0.2103 0.0734 104 N45 2px -0.0410 -0.0300 0.0724 -0.0002 -0.3365 -0.1692 0.4126 0.2949 0.4444 -0.1529 105 N45 2py 0.0346 0.0809 0.0043 0.0219 0.2289 0.1843 -0.2646 -0.1584 -0.3631 0.1250 106 N45 2py -0.0362 -0.0678 0.1324 -0.0410 -0.3975 -0.3640 0.6659 0.1751 0.7357 -0.2636 107 N45 2pz -0.0099 -0.0342 0.0446 -0.0128 -0.1767 -0.1402 0.2596 0.1056 0.2789 -0.0717 108 N45 2pz -0.0004 0.0579 -0.0910 0.0519 0.4588 0.3248 -0.6154 -0.3791 -0.8146 0.3795 109 N6 1s -0.0181 -0.0114 0.0011 -0.0185 0.1141 0.1004 0.0327 -0.0185 0.0698 -0.0195 110 N6 2px -0.0569 -0.0378 -0.0083 -0.0511 0.3107 0.2955 0.0771 -0.0587 0.1948 -0.0617 111 N6 2px 0.0725 0.0386 -0.0634 0.1019 -0.6887 -0.6630 -0.2472 0.0837 -0.4101 0.1337 112 N6 2pz -0.0320 -0.0180 0.0184 -0.0355 0.2192 0.2098 0.0839 -0.0326 0.1342 -0.0299 113 N6 2pz 0.0286 0.0369 -0.0466 0.1011 -0.4851 -0.4245 -0.1769 0.1574 -0.3700 0.1742 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0081 0.0183 -0.1264 -0.0016 0.0013 -0.0953 0.3624 0.0108 0.0451 -0.2038 2 FE1 1s 0.0338 0.0762 -0.5439 -0.0080 0.0062 -0.3995 1.5683 0.0475 0.1999 -0.9001 3 FE1 1s -0.0272 -0.0592 0.5058 0.0100 -0.0066 0.3048 -1.4007 -0.0452 -0.1960 0.8720 4 FE1 1s 0.0066 -0.0348 -0.3962 -0.0081 -0.0142 0.3294 0.0011 0.0196 0.0805 -0.2872 5 FE1 1s -0.0482 -0.0482 -1.1646 -0.1233 0.0646 -0.5048 -1.0238 -0.0263 -0.1772 1.0318 6 FE1 1s 0.0038 0.0099 -0.0968 0.0053 -0.0058 -0.0161 -0.0824 -0.0019 -0.0142 0.0702 7 FE1 2px 0.0158 0.0514 0.0070 0.0431 -0.0304 -0.0036 -0.0006 0.0002 -0.0040 -0.0004 8 FE1 2px 0.1726 0.5818 0.0818 0.5215 -0.3654 -0.0437 -0.0052 0.0107 -0.0495 -0.0058 9 FE1 2px -0.2231 -0.7217 -0.1051 -0.6662 0.4913 0.0584 0.0064 -0.0038 0.0672 0.0069 10 FE1 2px 0.1391 0.0532 0.0585 0.5472 -0.3116 -0.0256 0.0275 -0.2927 -0.1178 -0.0213 11 FE1 2px 0.1070 0.0105 0.0019 0.0595 0.0202 -0.0030 -0.0088 -0.0497 0.0104 0.0002 12 FE1 2pz -0.0003 0.0000 0.0040 0.0045 -0.0051 0.0588 0.0168 0.0013 0.0029 -0.0139 13 FE1 2pz -0.0027 -0.0023 0.0611 0.0544 -0.0626 0.7187 0.1919 0.0158 0.0368 -0.1765 14 FE1 2pz 0.0022 -0.0017 -0.0769 -0.0731 0.0837 -0.9650 -0.2986 -0.0224 -0.0517 0.2514 15 FE1 2pz 0.0405 0.0672 0.3572 0.0727 -0.0697 0.9183 1.1845 0.0423 0.1244 -0.6602 16 FE1 2pz -0.0066 -0.0166 0.3182 0.0042 0.0035 -0.0047 0.2400 0.0051 0.0442 -0.2362 17 FE1 3d0 -0.0018 0.0038 0.0174 0.0062 -0.0052 0.0588 0.0192 0.0006 0.0051 -0.0288 18 FE1 3d0 0.0010 -0.0165 -0.1155 -0.0229 0.0179 -0.1782 -0.0868 -0.0033 -0.0236 0.1320 19 FE1 3d0 -0.0015 0.0452 -0.0392 0.0678 -0.0328 -0.2023 -0.3621 -0.0124 -0.0278 0.0781 20 FE1 3d1+ -0.0876 -0.0315 -0.0046 -0.0314 0.0258 0.0137 0.0085 -0.0121 -0.0090 -0.0060 21 FE1 3d1+ 0.2039 0.2060 0.0217 0.1016 -0.1234 -0.0331 -0.0178 0.0704 0.0349 0.0127 22 FE1 3d1+ -0.1275 0.1526 -0.0075 -0.0670 0.0690 0.0941 0.0720 0.0964 0.0051 -0.0594 23 FE1 3d2+ -0.1452 0.0925 0.0075 0.0544 -0.0073 -0.0012 0.0029 -0.0024 0.0031 -0.0029 24 FE1 3d2+ 0.3662 -0.3189 -0.0258 -0.1566 0.0551 0.0002 -0.0134 -0.0208 -0.0176 0.0122 25 FE1 3d2+ -0.1703 0.1032 0.0040 -0.0339 -0.0109 0.0454 0.0396 -0.1044 0.0106 -0.0508 26 FE1 4f0 0.0282 0.0335 0.2491 -0.0256 0.0215 0.3722 -0.1180 0.0003 0.0247 -0.1076 27 FE1 4f1+ 0.0903 0.6623 -0.0492 -0.4113 0.5662 0.0454 -0.0209 -0.1132 -0.0283 -0.0064 28 FE1 4f2+ 0.0953 -0.2803 -0.0234 -0.1538 0.0649 0.0333 0.0279 -0.3188 -0.0858 -0.0268 29 FE1 4f3+ 0.0092 0.0216 -0.1202 0.0020 0.0015 -0.1963 0.3358 -0.0079 -0.0728 0.2888 30 FE2 1s 0.0021 -0.0091 0.2551 -0.0233 0.0251 -0.1268 -0.0340 -0.0028 0.0077 -0.0517 31 FE2 1s 0.0081 -0.0377 1.0596 -0.0956 0.1039 -0.5319 -0.1497 -0.0116 0.0345 -0.2305 32 FE2 1s -0.0034 0.0297 -0.8411 0.0697 -0.0790 0.4229 0.1509 0.0094 -0.0358 0.2350 33 FE2 1s -0.0276 -0.0053 -0.4151 0.0583 -0.0569 0.4818 -0.0438 0.0015 0.0112 -0.0680 34 FE2 1s 0.0517 0.0378 1.4263 0.0861 -0.0205 0.1012 1.0032 0.0198 0.1818 -1.0500 35 FE2 1s -0.0015 -0.0044 0.0901 0.0001 -0.0016 0.0890 0.1073 0.0039 0.0140 -0.0760 36 FE2 2px 0.0176 0.0223 0.0013 -0.0501 -0.0525 -0.0010 -0.0006 0.0359 0.0054 0.0024 37 FE2 2px 0.1919 0.2473 0.0151 -0.5834 -0.6168 -0.0120 -0.0074 0.4228 0.0636 0.0285 38 FE2 2px -0.2383 -0.3057 -0.0186 0.7138 0.7536 0.0150 0.0100 -0.5613 -0.0830 -0.0371 39 FE2 2px 0.1788 0.0450 -0.0180 -0.4079 -0.1596 0.0122 -0.0103 0.6417 0.0649 0.0324 40 FE2 2px 0.0565 -0.0016 -0.0017 -0.0710 0.0049 0.0029 0.0006 0.0105 -0.0014 0.0004 41 FE2 2pz -0.0010 -0.0015 0.0518 -0.0043 0.0049 -0.0359 0.0210 0.0001 0.0041 -0.0198 42 FE2 2pz -0.0111 -0.0178 0.5987 -0.0505 0.0575 -0.4176 0.2467 0.0004 0.0475 -0.2285 43 FE2 2pz 0.0134 0.0200 -0.7276 0.0579 -0.0684 0.5204 -0.3280 -0.0014 -0.0661 0.3201 44 FE2 2pz 0.0047 0.0008 0.4279 0.0224 -0.0178 0.0365 0.7245 0.0274 0.1315 -0.6557 45 FE2 2pz 0.0114 0.0193 0.3293 0.0377 -0.0205 0.2534 0.3348 0.0083 0.0470 -0.2890 46 FE2 3d0 -0.0049 -0.0044 -0.0491 -0.0003 0.0019 -0.0321 0.0249 -0.0016 -0.0089 0.0425 47 FE2 3d0 0.0118 0.0129 0.1267 0.0073 -0.0129 0.1424 -0.0266 0.0066 0.0276 -0.1364 48 FE2 3d0 -0.0180 -0.0078 -0.0383 0.0173 -0.0009 0.1909 0.2716 0.0006 0.0350 -0.1591 49 FE2 3d1+ 0.1278 0.0368 0.0013 -0.0596 -0.0672 0.0010 -0.0008 0.0036 -0.0132 -0.0026 50 FE2 3d1+ -0.2993 -0.1504 -0.0064 0.1941 0.2612 -0.0031 0.0011 -0.0206 0.0244 0.0059 51 FE2 3d1+ 0.2292 0.0221 -0.0088 -0.0468 0.1044 0.0516 0.0267 0.1279 -0.0156 -0.0324 52 FE2 3d2+ -0.2295 0.0194 -0.0016 -0.0834 -0.0651 -0.0016 -0.0012 0.0441 0.0368 0.0103 53 FE2 3d2+ 0.5376 -0.0874 0.0020 0.2349 0.2191 0.0083 0.0061 -0.1232 -0.1001 -0.0300 54 FE2 3d2+ -0.2748 0.0612 -0.0016 -0.1229 -0.0671 -0.0486 -0.0352 0.1460 0.0792 0.0491 55 FE2 4f0 0.0005 -0.0031 -0.2560 0.0087 -0.0078 -0.2257 -0.4904 -0.0030 0.0331 -0.0875 56 FE2 4f1+ 0.0347 0.0707 0.0105 -0.0694 -0.2273 -0.0090 0.0080 -0.5965 0.7268 0.1352 57 FE2 4f2+ -0.1094 0.0717 0.0058 -0.1743 -0.3277 -0.0096 -0.0032 -0.5730 -0.6329 -0.1456 58 FE2 4f3+ 0.0003 -0.0040 0.1894 -0.0144 0.0167 0.1020 0.1932 -0.0177 -0.1536 0.7903 59 H1 1s 0.0813 0.0276 0.0219 0.0149 -0.0671 -0.0221 0.0250 0.0234 -0.0045 0.0044 60 H1 1s 0.0530 0.0985 0.0223 -0.0790 0.0480 0.1166 0.0631 -0.0843 0.0458 0.0087 61 H23 1s -0.0828 -0.0273 0.0210 -0.0249 0.0754 -0.0227 0.0564 -0.0235 0.0017 0.0070 62 H23 1s -0.0344 -0.0636 0.0753 0.0932 -0.0594 0.1461 0.0711 0.0867 -0.0622 0.0405 63 O1 1s -0.1970 0.3528 0.1520 -0.0461 -0.2617 -0.2388 0.0744 0.1006 0.0182 0.0290 64 O1 1s -0.3272 0.4762 0.1891 -0.0474 -0.2982 -0.2243 0.1227 0.1044 0.0062 0.0952 65 O1 2px 0.0242 0.0989 0.0744 -0.0284 -0.0890 -0.0809 0.0621 0.0254 0.0088 -0.0042 66 O1 2px -0.0816 -0.3613 -0.1757 0.0823 0.2652 0.1000 -0.1876 -0.0529 -0.0321 -0.0473 67 O1 2px -0.1304 -0.1203 -0.0848 0.0581 0.0663 -0.0464 -0.0891 -0.0183 -0.0472 0.0371 68 O1 2pz -0.0161 -0.0389 0.1146 -0.0587 -0.0562 0.0527 0.0051 -0.0295 0.0157 -0.0405 69 O1 2pz 0.0232 0.1259 -0.1908 0.1316 0.1455 -0.1120 -0.0039 0.1464 -0.0067 0.0692 70 O1 2pz -0.0213 -0.0386 0.1770 -0.2031 -0.0603 -0.1334 -0.0822 0.1405 0.0273 -0.0040 71 O1 3d0 -0.3227 0.1387 0.0478 -0.0736 -0.0041 -0.1244 -0.0695 -0.0283 0.0458 -0.0144 72 O1 3d1+ 0.0152 -0.2199 0.2906 -0.4656 -0.1075 0.1067 -0.1134 0.0904 0.0348 -0.0067 73 O1 3d2+ 0.0614 0.1598 0.1306 0.0103 -0.2014 -0.1849 0.0822 0.1061 0.0023 -0.0552 74 O23 1s 0.2264 -0.3017 0.2213 0.0180 0.3179 -0.4449 0.1503 -0.1141 -0.0430 0.0469 75 O23 1s 0.3704 -0.3902 0.2820 0.0366 0.3454 -0.4166 0.2435 -0.1229 -0.0824 0.1892 76 O23 2px -0.1341 0.0914 -0.0536 0.0237 -0.1291 0.0675 -0.0667 0.0708 0.0111 0.0146 77 O23 2px 0.2609 -0.2514 0.1172 -0.0676 0.3195 -0.0622 0.2005 -0.1580 -0.0363 0.0229 78 O23 2px -0.4842 0.0405 0.0784 -0.0721 0.0314 0.0341 0.0822 -0.0097 0.0116 -0.0354 79 O23 2py 0.0969 0.0517 -0.1123 -0.0133 -0.0659 0.1457 -0.0973 -0.0092 0.0036 0.0003 80 O23 2py -0.2142 -0.2236 0.2541 0.0733 0.1875 -0.1849 0.2981 0.0256 -0.0628 0.1008 81 O23 2py 0.1647 -0.1341 0.1294 0.0701 0.0786 0.0805 0.1541 -0.0015 -0.0383 -0.0632 82 O23 2pz 0.0113 0.0176 0.2332 0.0406 0.0745 0.1186 0.0179 0.0303 0.0145 -0.0946 83 O23 2pz -0.0119 -0.0718 -0.3901 -0.0827 -0.1893 -0.2524 -0.0221 -0.1472 -0.0508 0.1585 84 O23 2pz 0.0634 0.0789 0.3892 0.2671 0.0427 -0.0965 -0.0008 -0.1516 -0.0103 -0.1810 85 O23 3d2- 0.4318 -0.1873 0.1572 -0.0967 0.2521 -0.2566 0.1660 -0.1320 -0.0031 -0.1240 86 O23 3d1- 0.1201 -0.0474 -0.5752 -0.2245 -0.1390 -0.1435 0.2057 -0.0091 -0.0242 0.0332 87 O23 3d0 0.3418 -0.1456 0.0935 0.0423 0.0390 -0.2646 -0.1462 0.0232 -0.0317 -0.0455 88 O23 3d1+ -0.1420 -0.2474 -0.3583 -0.4523 -0.0429 -0.0583 0.1251 0.2079 0.0932 0.0330 89 O23 3d2+ 0.8631 0.0235 -0.0999 -0.0040 -0.0961 0.1451 -0.1120 -0.0251 -0.0801 0.0539 90 N12 1s -0.0001 -0.0230 -0.0080 -0.0234 0.0161 -0.0132 -0.0156 -0.0038 0.0012 0.0064 91 N12 2px 0.0321 0.0518 0.0153 0.0563 -0.0462 0.0336 0.0411 0.0011 0.0010 -0.0329 92 N12 2px 0.0901 -0.0562 -0.0071 0.0349 0.0219 0.0932 0.0918 -0.0010 0.0193 -0.0868 93 N12 2py -0.0254 0.0871 0.0232 0.0832 -0.0550 0.0630 0.0742 0.0093 0.0089 -0.0572 94 N12 2py -0.0437 0.0451 -0.0025 0.0330 -0.0482 0.2181 0.2049 -0.0123 0.0271 -0.1997 95 N12 2pz 0.0086 0.0720 0.0074 0.0640 -0.0484 0.0753 0.0917 0.0092 0.0100 -0.0572 96 N12 2pz 0.0476 -0.0242 0.0125 0.0028 -0.0104 0.1703 0.2303 -0.0110 0.0260 -0.1196 97 N3 1s 0.0055 0.0203 0.0003 0.0156 -0.0096 -0.0139 -0.0140 0.0028 -0.0028 0.0064 98 N3 2px 0.0002 0.0345 -0.0017 0.0391 -0.0254 -0.0130 -0.0113 -0.0020 -0.0072 0.0093 99 N3 2px -0.0353 -0.0119 -0.0007 0.0294 -0.0190 -0.0648 -0.0491 -0.0287 -0.0259 0.0674 100 N3 2pz -0.0177 -0.1137 -0.0125 -0.0960 0.0635 0.0740 0.0717 -0.0032 0.0161 -0.0495 101 N3 2pz 0.0092 0.0324 -0.0012 -0.0345 0.0211 0.0802 0.0936 0.0229 0.0207 -0.0599 102 N45 1s 0.0068 -0.0051 -0.0128 0.0165 0.0162 0.0193 -0.0040 -0.0047 0.0005 -0.0068 103 N45 2px 0.0313 0.0187 0.0074 -0.0491 -0.0486 -0.0280 -0.0034 0.0371 0.0020 0.0125 104 N45 2px 0.1581 -0.0289 -0.1156 0.0191 0.0380 0.1275 -0.0674 -0.0212 -0.0172 0.0277 105 N45 2py 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No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.2742 0.0489 -0.0361 -0.1079 0.0042 0.0043 -0.0266 -0.0071 -0.1312 0.0622 2 FE1 1s 1.2201 0.2162 -0.1605 -0.4892 0.0311 0.0261 -0.1621 -0.0371 -0.7204 0.3368 3 FE1 1s -1.2148 -0.2084 0.1570 0.5035 -0.0890 -0.0565 0.3588 0.0469 1.0632 -0.4554 4 FE1 1s 0.7485 0.1441 -0.1977 -0.5584 0.2734 0.1660 -1.6208 -0.2331 -1.5742 0.8334 5 FE1 1s 0.0914 -0.4682 0.7393 -2.2680 1.2039 0.4754 -2.4043 0.4634 -2.2727 0.4753 6 FE1 1s 0.0217 -0.0104 0.0474 -0.1853 -0.0468 -0.0226 -0.0459 0.0024 -0.0238 0.1014 7 FE1 2px -0.0024 0.0221 0.0098 -0.0007 -0.0064 0.0065 -0.0024 0.0064 -0.0020 -0.0032 8 FE1 2px -0.0279 0.2700 0.1190 -0.0098 -0.0783 0.0828 -0.0566 0.1074 -0.0597 -0.0897 9 FE1 2px 0.0413 -0.3788 -0.1678 0.0129 0.1892 -0.1493 0.1167 -0.1936 0.1275 0.1703 10 FE1 2px -0.0830 0.5151 0.2254 0.0016 -1.4086 0.3100 -0.5918 -0.1141 -0.8168 -0.6692 11 FE1 2px 0.0085 -0.0116 -0.0026 0.0014 0.1067 0.1434 -0.0618 0.1350 -0.1044 -0.1872 12 FE1 2pz 0.0005 0.0089 -0.0240 0.0053 -0.0001 -0.0001 -0.0007 -0.0007 0.0054 -0.0018 13 FE1 2pz 0.0100 0.1108 -0.2980 0.0681 -0.0009 -0.0015 -0.0010 -0.0173 0.0943 -0.0203 14 FE1 2pz -0.0057 -0.1602 0.4289 -0.1164 0.0176 0.0098 -0.0336 0.0312 -0.2515 0.0650 15 FE1 2pz -0.1388 0.3199 -0.7686 0.7638 -0.4130 -0.2113 1.6191 -0.0196 2.0465 -0.8574 16 FE1 2pz -0.0623 0.0769 -0.1586 0.7145 -0.0798 -0.0299 0.3567 -0.0942 0.4738 -0.3227 17 FE1 3d0 -0.0023 0.0264 -0.0514 0.0366 -0.0517 -0.0222 0.1059 -0.0026 0.0883 -0.0132 18 FE1 3d0 0.0281 -0.0934 0.1793 -0.1981 0.1995 0.0902 -0.4969 0.0071 -0.4295 0.1256 19 FE1 3d0 -0.0160 -0.0233 0.2387 0.0332 -0.4329 -0.1606 0.5511 0.0000 0.1624 0.1299 20 FE1 3d1+ -0.0070 0.0294 0.0032 0.0021 -0.1836 -0.0326 -0.0468 -0.0177 -0.0497 -0.0473 21 FE1 3d1+ 0.0279 -0.0839 -0.0166 -0.0090 0.7876 0.1723 0.2318 0.2280 0.2636 0.1779 22 FE1 3d1+ 0.0402 -0.0018 -0.0792 -0.0231 -0.2378 -0.2237 0.0254 -0.0120 0.1155 -0.1530 23 FE1 3d2+ -0.0007 0.0487 0.0164 -0.0063 0.1571 0.0169 0.0195 -0.0121 0.0023 -0.0475 24 FE1 3d2+ -0.0077 -0.1262 -0.0361 0.0232 -0.6576 -0.1101 -0.1116 -0.0378 -0.0598 0.1778 25 FE1 3d2+ 0.0459 0.1094 -0.0059 -0.0494 0.8136 0.8554 -0.0724 0.0468 -0.3536 -1.0514 26 FE1 4f0 0.0079 0.0360 -0.1011 0.1140 0.0226 0.0089 -0.0258 -0.0032 0.0054 -0.0401 27 FE1 4f1+ -0.0190 0.0642 0.0316 0.0054 -0.0631 -0.0240 -0.0134 -0.0706 -0.0172 0.0302 28 FE1 4f2+ -0.1171 0.7784 0.3126 -0.0207 0.1394 -0.0150 0.0290 0.0416 0.0508 0.0427 29 FE1 4f3+ -0.5842 0.1410 -0.5821 0.0406 0.0374 0.0147 -0.0458 0.0027 -0.0861 0.0141 30 FE2 1s 0.0154 0.0442 -0.1164 -0.3943 -0.0313 -0.0151 0.1670 0.0047 0.1262 -0.1332 31 FE2 1s 0.0594 0.1936 -0.5104 -1.7392 -0.1507 -0.0745 0.8603 0.0224 0.6916 -0.7242 32 FE2 1s -0.0236 -0.1837 0.4894 1.6571 0.1763 0.0902 -1.0544 -0.0177 -1.0384 1.0237 33 FE2 1s -0.1531 0.1152 -0.4182 -0.9405 -0.0707 -0.0584 1.1718 -0.0737 2.1436 -1.8512 34 FE2 1s -0.1843 0.3649 -0.5141 2.8026 -1.0418 -0.4126 1.9967 -0.3161 2.0720 -0.4917 35 FE2 1s -0.0196 0.0241 -0.0765 0.1162 0.0026 0.0048 0.1384 -0.0138 0.0233 -0.0322 36 FE2 2px -0.0017 0.0099 0.0042 -0.0004 0.0110 -0.0153 0.0014 0.0019 0.0023 0.0025 37 FE2 2px -0.0210 0.1223 0.0528 -0.0052 0.1476 -0.2586 0.0185 0.0419 0.0280 0.0337 38 FE2 2px 0.0263 -0.1544 -0.0663 0.0075 -0.2455 0.4624 -0.0376 -0.0356 -0.0589 -0.0897 39 FE2 2px -0.0135 0.0024 -0.0023 -0.0076 0.5104 -1.7329 0.2162 -0.7298 0.3195 0.7166 40 FE2 2px -0.0007 -0.0307 -0.0120 0.0069 -0.0015 -0.0191 0.0765 0.1226 0.0835 0.0795 41 FE2 2pz 0.0037 0.0027 -0.0005 0.0440 -0.0021 -0.0009 0.0078 0.0002 0.0041 -0.0041 42 FE2 2pz 0.0478 0.0322 -0.0077 0.5446 -0.0237 -0.0106 0.1478 0.0047 0.0667 -0.0802 43 FE2 2pz -0.0518 -0.0448 0.0124 -0.7760 0.0488 0.0229 -0.2886 -0.0054 -0.2023 0.2054 44 FE2 2pz -0.1893 0.1559 -0.2920 1.8189 -0.2515 -0.1439 1.1328 -0.0856 2.3516 -1.5670 45 FE2 2pz -0.0703 0.1144 -0.2178 0.4643 -0.3130 -0.1198 0.6747 -0.0836 0.4741 0.0041 46 FE2 3d0 0.0134 -0.0227 0.0495 -0.0839 0.0125 0.0075 -0.0144 0.0087 -0.1317 0.0706 47 FE2 3d0 -0.0578 0.0805 -0.1848 0.2635 -0.0627 -0.0345 0.0968 -0.0391 0.6246 -0.3113 48 FE2 3d0 -0.0441 -0.0332 0.0530 0.2800 0.0729 0.0132 0.3308 0.1223 -0.4300 -0.1457 49 FE2 3d1+ 0.0008 0.0066 0.0020 -0.0021 -0.0368 0.2505 0.0163 0.0409 0.0178 0.0161 50 FE2 3d1+ -0.0018 -0.0423 -0.0146 0.0096 0.0986 -0.9590 -0.0610 -0.3001 -0.0756 -0.0133 51 FE2 3d1+ 0.0350 -0.0640 -0.0715 -0.0241 0.1592 0.3716 0.2088 -0.3945 0.3515 0.6820 52 FE2 3d2+ -0.0075 0.0386 0.0164 -0.0016 -0.0487 0.1155 0.0080 -0.0175 0.0034 -0.0183 53 FE2 3d2+ 0.0216 -0.1144 -0.0518 0.0050 0.1345 -0.4678 -0.0357 -0.0144 -0.0212 0.0935 54 FE2 3d2+ -0.0245 0.0097 0.0434 0.0176 0.1535 0.2184 0.1896 -0.3438 0.1291 -0.0635 55 FE2 4f0 0.4189 0.3142 -0.5569 0.1767 -0.0209 -0.0084 0.0375 0.0030 0.0004 0.0143 56 FE2 4f1+ 0.0045 -0.1105 -0.0403 -0.0019 0.0116 -0.0766 0.0030 -0.0866 0.0016 0.0387 57 FE2 4f2+ 0.0540 -0.2338 -0.0948 0.0096 0.0374 -0.0988 0.0064 -0.0760 0.0014 0.0197 58 FE2 4f3+ 0.4936 0.0740 -0.0151 0.0566 -0.0065 -0.0038 0.0165 -0.0006 0.0487 -0.0406 59 H1 1s 0.0040 0.0274 0.0104 -0.0092 0.0543 -0.0112 0.5028 0.8216 -0.2374 0.4157 60 H1 1s -0.0172 -0.0865 -0.0747 -0.0194 -0.2108 -0.2574 0.1630 0.7962 -0.1408 -0.7070 61 H23 1s 0.0116 -0.0225 -0.0161 -0.0096 -0.1134 -0.0276 1.0067 -0.6869 -0.8737 -0.4607 62 H23 1s -0.0978 0.0992 0.0088 -0.0620 0.0851 0.1819 0.7101 -0.6865 0.0527 1.1940 63 O1 1s 0.0117 0.0733 0.0672 -0.0447 0.3059 0.5820 0.0839 0.0022 0.3405 0.3586 64 O1 1s -0.0199 0.0141 0.0160 -0.0675 0.5089 0.8575 0.2230 0.0075 0.7145 0.7920 65 O1 2px 0.0165 0.0255 0.0022 -0.0290 -0.0290 0.0377 0.1464 0.3674 -0.0516 -0.0653 66 O1 2px -0.0070 -0.0288 0.0414 0.0954 -0.1968 -0.3218 -0.7208 -1.4486 0.1086 0.0221 67 O1 2px -0.0166 -0.0446 0.0343 0.1020 -0.3623 -0.2951 -0.0064 -0.3798 0.1615 0.2603 68 O1 2pz 0.0043 0.0484 -0.0434 0.0587 -0.1071 0.1870 -0.0776 0.1174 -0.2279 -0.0347 69 O1 2pz -0.0472 -0.1448 0.0313 -0.0906 0.5342 -0.6949 0.4361 -0.3355 0.9332 0.0823 70 O1 2pz -0.0300 -0.0248 0.0467 0.3350 -0.0591 -0.6139 0.6613 0.0122 0.5064 0.3270 71 O1 3d0 0.0032 -0.0161 0.0719 0.0550 0.0305 0.0820 0.1458 0.3494 -0.0855 0.1133 72 O1 3d1+ -0.0495 0.0216 -0.1339 -0.0193 -0.4045 0.2987 -0.1744 -0.0060 -0.2099 0.0736 73 O1 3d2+ 0.0583 0.1117 0.0405 -0.0799 0.1469 0.2273 -0.2528 -0.4702 0.1574 -0.0509 74 O23 1s 0.0121 -0.0655 0.0552 -0.0571 -0.5743 -0.6745 -0.4651 -0.0607 0.0174 0.1722 75 O23 1s -0.1036 0.0183 0.0469 -0.0973 -0.9867 -1.0300 -0.7732 -0.1224 0.0360 0.1775 76 O23 2px -0.0336 0.0893 0.0452 0.0170 -0.0946 -0.1044 -0.2100 0.0722 0.1258 0.0956 77 O23 2px 0.0279 -0.1938 -0.1346 -0.0634 0.1156 0.1672 0.7614 -0.3343 -0.4820 -0.2120 78 O23 2px 0.0138 -0.0271 -0.0659 -0.1207 0.2404 0.3946 0.0579 -0.3701 0.0292 0.0740 79 O23 2py -0.0162 -0.0390 -0.0110 0.0510 0.1032 0.1465 -0.2641 0.3344 0.1215 -0.3683 80 O23 2py -0.0654 0.1325 -0.0084 -0.1474 -0.6067 -0.6350 1.0448 -1.2753 -0.6339 1.1302 81 O23 2py -0.0080 -0.0010 -0.0782 -0.1514 -0.4765 -0.5388 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0.0702 -0.0411 0.0098 -0.0398 -0.0375 -0.1120 0.0055 -0.0835 0.1956 94 N12 2py 0.1088 0.1358 -0.1094 0.0403 -0.0380 0.1406 0.1340 -0.0382 0.0946 -0.2782 95 N12 2pz 0.0287 0.0550 -0.0417 0.0098 -0.0586 -0.0346 0.1836 0.0510 0.1950 -0.0508 96 N12 2pz 0.0932 0.0783 -0.1139 -0.0378 -0.0129 0.0729 -0.0619 -0.0433 0.0032 0.0953 97 N3 1s -0.0022 0.0069 0.0128 -0.0044 -0.0069 -0.0116 -0.0246 0.0076 -0.0117 -0.0052 98 N3 2px -0.0118 0.0247 0.0263 -0.0024 -0.1421 -0.0682 0.0609 -0.0731 0.0934 0.1478 99 N3 2px -0.0368 0.0019 0.0603 -0.0450 0.0661 0.0970 -0.0665 -0.0569 -0.1264 0.0060 100 N3 2pz 0.0404 -0.0417 -0.0738 0.0091 0.0878 0.0373 0.0568 -0.0619 0.0186 0.0361 101 N3 2pz 0.0651 0.0048 -0.0694 -0.0332 0.0557 -0.0669 -0.1059 0.0187 -0.0194 0.0459 102 N45 1s -0.0019 -0.0025 -0.0104 -0.0208 0.0102 0.0114 0.0092 -0.0082 0.0147 -0.0155 103 N45 2px 0.0002 0.0092 0.0104 -0.0252 0.0070 -0.0977 0.0085 -0.0954 0.0667 -0.0396 104 N45 2px 0.0112 -0.0303 -0.0397 -0.3463 -0.0202 0.1704 0.0274 -0.0315 -0.0448 0.2025 105 N45 2py 0.0007 0.0173 0.0180 -0.0446 -0.0111 -0.0292 -0.0165 0.0662 0.0746 -0.0445 106 N45 2py -0.0169 0.0110 0.0034 -0.5807 0.1079 -0.0931 0.0490 -0.1112 -0.2370 -0.0255 107 N45 2pz 0.0006 -0.0138 -0.0081 0.0541 0.0044 0.0168 0.0184 -0.1072 0.1989 -0.0399 108 N45 2pz 0.0028 -0.0247 0.1133 0.5551 -0.1101 0.0349 0.0312 0.1192 -0.2750 -0.0910 109 N6 1s -0.0028 0.0066 -0.0018 -0.0082 -0.0134 -0.0089 -0.0022 0.0071 0.0072 0.0032 110 N6 2px -0.0063 0.0265 0.0042 0.0269 -0.0064 -0.0647 -0.0125 0.0138 -0.0610 0.0827 111 N6 2px -0.0044 0.0123 0.0283 0.3361 0.0043 -0.0388 0.0416 -0.1771 0.1755 0.0942 112 N6 2pz -0.0038 0.0170 0.0048 0.0270 -0.0057 -0.0188 -0.0129 0.0984 0.0659 -0.1670 113 N6 2pz 0.0112 -0.0131 0.0388 0.2497 0.1425 -0.0410 0.0616 -0.0566 -0.0623 0.0322 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0118 -0.0653 0.0061 0.1585 0.0307 -0.0275 0.0257 -0.0558 -0.1255 0.0484 2 FE1 1s -0.0702 -0.3741 0.0266 0.8781 0.1761 -0.1689 0.1513 -0.3371 -0.7707 0.3013 3 FE1 1s 0.1318 0.6171 0.0117 -1.1749 -0.2591 0.3107 -0.2207 0.5260 1.1605 -0.5073 4 FE1 1s -0.5953 -1.6949 -0.0475 2.9311 0.8317 -1.1620 0.8939 -1.6802 -4.6180 1.2013 5 FE1 1s 0.9469 0.5133 -0.3184 2.0243 -1.6548 -0.8648 -1.5116 1.2720 0.2049 -1.3630 6 FE1 1s 0.1164 0.1329 0.0430 0.4734 -0.0557 -0.2092 -0.0483 -0.0302 0.0197 0.0155 7 FE1 2px 0.0011 -0.0008 0.0008 0.0000 0.0012 0.0002 0.0036 0.0005 0.0009 0.0056 8 FE1 2px 0.0183 -0.0018 -0.0627 0.0003 -0.0223 0.0361 0.0375 -0.0203 0.0012 -0.1496 9 FE1 2px 0.0178 -0.0161 0.0951 0.0016 0.0454 -0.0743 -0.0776 0.0164 -0.0023 0.2992 10 FE1 2px -1.2834 0.6069 0.2389 -0.0593 0.1202 0.2841 -0.2523 0.3326 -0.0018 -1.2294 11 FE1 2px 0.0969 0.0012 -0.2522 -0.0126 -0.0284 0.0932 -0.2540 -0.0656 -0.0598 -0.5857 12 FE1 2pz -0.0011 0.0000 -0.0003 -0.0028 -0.0002 0.0009 -0.0007 -0.0001 -0.0033 0.0013 13 FE1 2pz -0.0294 -0.0110 0.0047 -0.1108 0.0264 -0.0359 0.0193 0.0174 -0.0024 -0.0345 14 FE1 2pz 0.0504 -0.0177 -0.0166 0.2419 -0.0406 0.0256 -0.0312 -0.0544 -0.0178 0.0983 15 FE1 2pz -0.1877 0.7223 0.1906 -1.6479 -0.1367 0.9467 -0.1210 0.7173 0.9765 -0.9667 16 FE1 2pz -0.4894 -0.5079 -0.0361 -0.6710 0.3623 0.5963 0.3253 -0.2543 -0.2755 0.1653 17 FE1 3d0 0.0171 0.0616 0.0223 -0.0119 0.0024 0.0138 0.0052 -0.0020 0.0010 -0.0006 18 FE1 3d0 -0.0177 -0.1970 -0.0716 0.1115 0.0013 -0.0897 -0.0095 -0.0022 -0.0106 0.0050 19 FE1 3d0 0.2951 0.2764 0.0736 0.7606 -0.0262 -0.5906 -0.0077 -0.3705 -0.1391 0.6665 20 FE1 3d1+ -0.0772 0.0542 -0.0128 -0.0020 -0.0814 0.0000 -0.0472 0.0337 -0.0187 0.0363 21 FE1 3d1+ 0.5047 -0.2925 0.0235 0.0187 0.3156 -0.0081 0.3209 -0.1718 0.0812 -0.2045 22 FE1 3d1+ 0.4291 0.1044 -0.2757 0.0364 -1.0914 -0.2391 -0.3243 -0.4743 -0.1399 0.6654 23 FE1 3d2+ 0.0100 0.0344 0.0240 0.0066 -0.0375 -0.0140 0.0524 -0.0026 -0.0011 -0.0214 24 FE1 3d2+ -0.1823 -0.0682 -0.0743 -0.0355 0.1637 0.0597 -0.2771 0.0417 0.0032 0.1304 25 FE1 3d2+ -0.2888 0.6727 0.2042 0.1246 -0.7997 -0.0704 0.3943 -0.0888 -0.0889 -0.2236 26 FE1 4f0 -0.0589 -0.0881 -0.0239 -0.0293 0.0103 0.0190 0.0075 -0.0165 -0.0400 0.0213 27 FE1 4f1+ -0.0751 0.0152 0.0024 -0.0045 0.0156 0.0110 -0.0096 0.0143 0.0036 -0.0248 28 FE1 4f2+ 0.1091 -0.0705 -0.0038 -0.0012 -0.0050 -0.0044 0.0019 -0.0032 -0.0020 -0.0031 29 FE1 4f3+ -0.0131 -0.0514 -0.0173 0.0051 0.0055 -0.0101 -0.0009 -0.0137 -0.0032 0.0281 30 FE2 1s -0.1108 -0.1070 -0.0322 -0.1479 0.0085 0.0813 0.0100 -0.0084 -0.1064 0.0045 31 FE2 1s -0.6070 -0.5922 -0.1772 -0.8192 0.0467 0.4467 0.0579 -0.0511 -0.6547 0.0265 32 FE2 1s 0.8674 0.8616 0.2530 1.1283 -0.0567 -0.5443 -0.0826 0.0773 0.9670 -0.0298 33 FE2 1s -1.7731 -1.7103 -0.4508 -2.6727 0.4409 1.2257 0.4986 -0.3960 -3.2061 -0.1085 34 FE2 1s -0.4655 0.0024 0.1886 -2.2490 1.0148 0.4971 0.8109 -0.5047 2.8837 1.1455 35 FE2 1s -0.0660 -0.0412 0.0064 -0.4750 0.0899 0.2062 0.0893 0.0393 -0.0149 -0.0316 36 FE2 2px 0.0033 -0.0017 -0.0020 0.0001 -0.0022 0.0000 0.0022 0.0024 -0.0003 -0.0058 37 FE2 2px 0.0239 0.0030 -0.0352 -0.0006 -0.0412 -0.0139 0.0622 -0.0813 0.0033 0.1005 38 FE2 2px -0.0456 0.0010 0.0953 0.0018 0.1009 0.0244 -0.1252 0.1475 -0.0018 -0.1887 39 FE2 2px 0.0829 0.0004 -0.7156 -0.0148 -0.4638 -0.1413 0.0961 -0.5142 -0.0279 1.0015 40 FE2 2px 0.0142 0.0370 0.1350 -0.0141 0.1499 -0.0922 -0.0375 -0.3730 0.0715 0.6303 41 FE2 2pz -0.0031 -0.0029 -0.0008 -0.0031 -0.0002 -0.0003 -0.0002 0.0006 0.0016 -0.0002 42 FE2 2pz -0.0619 -0.0535 -0.0146 -0.1044 -0.0011 0.0912 -0.0002 -0.0010 -0.0181 0.0050 43 FE2 2pz 0.1646 0.1542 0.0414 0.2386 0.0037 -0.1560 -0.0016 0.0026 0.0615 -0.0113 44 FE2 2pz -1.2642 -1.0089 -0.2421 -1.9162 0.1033 0.5088 0.1619 0.0838 -0.5868 -0.3052 45 FE2 2pz 0.0165 0.2427 0.1354 -1.1158 0.2955 0.0629 0.2742 0.0227 0.6873 0.1048 46 FE2 3d0 0.0571 0.0549 0.0079 -0.0247 0.0105 0.0155 0.0025 -0.0057 -0.0145 0.0092 47 FE2 3d0 -0.2336 -0.1879 -0.0220 0.0199 -0.0413 -0.0389 -0.0015 0.0442 0.0325 -0.0741 48 FE2 3d0 -0.0379 0.0458 -0.1665 -1.6910 0.0842 0.2930 -0.1048 0.0750 0.1781 -0.1626 49 FE2 3d1+ 0.0199 -0.0152 0.0381 -0.0076 -0.0484 -0.0039 0.0201 -0.0328 0.0028 0.0285 50 FE2 3d1+ -0.1442 0.0858 -0.1712 0.0205 0.1848 0.0140 -0.1852 0.1309 -0.0237 -0.1580 51 FE2 3d1+ 0.1337 -0.1369 -0.1564 -0.0717 -1.4514 -0.1225 0.4104 -0.0498 -0.1739 0.6770 52 FE2 3d2+ 0.0321 0.0060 -0.0848 0.0163 0.0634 0.0021 0.0381 0.0124 0.0102 0.0178 53 FE2 3d2+ -0.1631 -0.0054 0.2960 -0.0645 -0.2549 -0.0081 -0.1942 -0.0052 -0.0531 -0.0810 54 FE2 3d2+ 0.4838 0.0278 -1.1338 0.1716 0.8208 0.0246 0.4849 -0.3789 0.1718 -0.0079 55 FE2 4f0 0.0293 0.0547 0.0110 -0.0556 0.0022 0.0122 -0.0020 0.0128 0.0342 -0.0131 56 FE2 4f1+ -0.0323 0.0081 -0.0194 -0.0055 -0.0387 0.0012 -0.0105 -0.0022 -0.0039 -0.0009 57 FE2 4f2+ -0.0111 0.0174 -0.0710 0.0030 -0.0208 0.0009 0.0072 0.0010 -0.0059 -0.0102 58 FE2 4f3+ -0.0345 -0.0408 -0.0103 -0.0015 -0.0073 -0.0071 -0.0053 0.0008 0.0051 0.0013 59 H1 1s -0.5136 -0.0498 -0.4030 0.1288 -0.2040 -0.2541 0.2257 0.0887 0.1302 -0.2061 60 H1 1s 1.6465 0.0636 0.5260 0.4465 -0.2034 1.2085 0.3878 -0.0593 0.7411 0.0980 61 H23 1s 0.2259 -0.5770 0.2947 0.1727 0.0175 -0.5855 -0.2809 0.1346 0.2476 -0.0259 62 H23 1s -0.5844 1.8053 0.0308 0.8762 -0.2038 2.2806 -0.9628 0.6634 1.2990 -0.2433 63 O1 1s 0.4325 0.3358 0.2559 -0.2243 0.4224 -0.4139 -0.3666 -0.1195 0.0368 -0.0131 64 O1 1s 0.7580 0.6433 0.4994 -0.4191 0.8595 -0.8448 -0.9030 -0.1908 0.0977 -0.0609 65 O1 2px 0.4055 0.0184 0.1055 0.1391 -0.0596 0.2333 0.1774 -0.0136 0.1236 -0.0590 66 O1 2px -1.4468 -0.2472 -0.2885 -0.5021 0.2003 -0.7256 -0.6583 0.0028 -0.7486 0.3397 67 O1 2px -0.4559 -0.4759 0.2388 -0.1438 0.2560 -0.0781 -0.0908 -0.0649 -1.3067 0.1200 68 O1 2pz -0.1250 0.0841 0.1868 -0.1213 0.1263 0.0319 -0.0022 -0.0069 0.0794 0.2598 69 O1 2pz 0.4328 -0.3077 -0.5610 0.1547 -0.3999 -0.0620 0.0601 -0.0014 -0.2201 -0.7568 70 O1 2pz -0.1084 -0.0208 0.2474 -0.4144 1.3703 0.0315 0.3431 -0.5184 0.8252 2.6579 71 O1 3d0 -0.0358 -0.1108 -0.0374 0.0533 -0.0677 -0.0492 0.0689 0.0846 0.0995 -0.0078 72 O1 3d1+ 0.0069 0.0482 -0.0306 0.2045 -0.0243 -0.0516 -0.0462 0.0095 -0.0485 -0.0816 73 O1 3d2+ 0.2276 0.0718 0.1860 -0.0901 0.0688 0.0164 -0.0460 0.0372 0.0703 0.0055 74 O23 1s 0.3194 0.9149 -0.0020 -0.4508 -0.2175 -0.5264 0.5571 0.0853 -0.0089 -0.3077 75 O23 1s 0.6418 1.7487 0.0178 -0.8290 -0.5042 -1.0206 1.2696 0.2479 0.0448 -0.7629 76 O23 2px 0.0001 -0.4270 0.1893 -0.1648 -0.1696 -0.1743 0.2530 0.2938 -0.1287 0.0157 77 O23 2px 0.1683 1.3806 -0.3410 0.5336 0.3712 0.5880 -0.8652 -0.6671 0.7248 -0.1835 78 O23 2px 0.4312 0.1541 0.4263 0.2052 -0.4336 0.0032 0.3049 1.6584 1.1604 -0.3119 79 O23 2py 0.1214 -0.3104 -0.1906 -0.1932 0.1220 -0.3975 0.1579 -0.3456 -0.1541 0.0625 80 O23 2py -0.2897 1.3825 0.6811 0.6607 -0.4757 1.2877 -0.7331 1.3573 1.0222 -0.4318 81 O23 2py 0.0965 0.5600 0.1871 0.0385 -0.2305 0.1022 -1.0797 0.2588 2.1914 -0.2904 82 O23 2pz 0.2291 -0.0514 -0.2366 -0.2335 -0.0243 0.0830 0.0294 -0.0426 0.0650 -0.1094 83 O23 2pz -0.8908 0.1955 0.6596 0.2709 0.0492 -0.0719 -0.1786 0.2909 -0.1724 0.1403 84 O23 2pz 0.0899 0.1087 -0.2770 -0.8822 -0.6113 0.4319 0.2225 -0.2596 0.7495 -0.7953 85 O23 3d2- 0.1067 0.2592 -0.0445 -0.1182 0.0107 0.0428 -0.0091 -0.0099 0.1205 -0.0132 86 O23 3d1- -0.1694 -0.0451 -0.1091 -0.3646 0.0373 0.1775 -0.0650 0.0851 0.0656 -0.1488 87 O23 3d0 -0.0392 -0.1170 -0.0287 0.1006 -0.0396 -0.1105 -0.1524 -0.0062 0.2008 0.0098 88 O23 3d1+ -0.0743 -0.0168 -0.0096 -0.2129 -0.1424 0.0713 -0.0112 0.0500 0.0098 -0.0337 89 O23 3d2+ 0.1346 -0.2835 0.1618 0.0705 0.0966 -0.0484 -0.0796 -0.0105 -0.0572 0.0416 90 N12 1s 0.0114 0.0013 -0.0082 0.0191 -0.0117 -0.0025 -0.0107 0.0071 0.0409 0.0201 91 N12 2px -0.2823 0.1111 0.0711 0.0067 -0.1461 0.0857 0.4331 0.0676 0.0128 -0.1606 92 N12 2px -0.0751 -0.1381 0.1617 0.1227 0.2816 0.0399 0.4979 0.1575 -0.0976 -0.4350 93 N12 2py 0.0277 -0.3977 -0.1061 -0.0587 0.1715 0.2071 -0.2368 -0.1093 0.0657 0.0337 94 N12 2py -0.1577 0.1181 0.0952 0.2624 -0.0942 -0.0412 0.0527 -0.4054 -0.2242 0.2222 95 N12 2pz 0.1796 0.2693 -0.0107 -0.0136 -0.1695 -0.2411 -0.1662 0.1156 -0.0568 0.0875 96 N12 2pz -0.0276 0.1596 0.0773 -0.1580 0.2435 -0.0755 0.1659 0.2265 0.0342 -0.0301 97 N3 1s -0.0130 -0.0041 -0.0081 0.0054 -0.0222 0.0114 -0.0224 0.0168 0.0116 -0.0231 98 N3 2px -0.0559 0.0235 0.1551 0.0060 0.2706 -0.0386 0.3117 -0.2204 0.1966 -0.1459 99 N3 2px -0.0861 0.1044 0.2001 -0.1256 0.1085 0.0107 0.3207 -0.1311 0.2556 -0.2390 100 N3 2pz -0.0631 0.0142 0.0943 -0.0058 0.1460 -0.0025 0.2060 -0.0642 0.1060 -0.1102 101 N3 2pz 0.0604 -0.0162 -0.0415 -0.0756 -0.0895 -0.0185 -0.0356 -0.2686 0.0168 0.0781 102 N45 1s 0.0063 0.0012 -0.0129 -0.0249 -0.0014 0.0145 -0.0012 -0.0041 0.0631 -0.0198 103 N45 2px 0.0353 -0.0550 -0.3683 0.1595 0.0124 0.0351 0.3485 0.2135 0.2217 0.4299 104 N45 2px -0.0172 -0.1046 0.0007 -0.2115 -0.4583 0.0875 0.3348 0.3184 -0.0284 0.6357 105 N45 2py -0.1486 -0.1415 0.2689 0.1163 -0.1943 0.0020 -0.2457 -0.3869 0.2630 -0.1552 106 N45 2py 0.1190 -0.0337 -0.4087 -0.3274 0.2105 0.1984 -0.0208 -0.5065 0.0427 -0.2570 107 N45 2pz -0.1131 -0.1962 -0.0741 0.1302 -0.3159 0.0633 0.0700 -0.3104 0.3594 0.1185 108 N45 2pz -0.0458 -0.0832 -0.0356 -0.2632 0.2602 0.1536 -0.1425 -0.3624 0.5993 0.1391 109 N6 1s -0.0107 -0.0008 0.0071 -0.0136 -0.0048 0.0062 -0.0066 0.0000 0.0263 0.0216 110 N6 2px 0.0288 0.0393 0.0873 -0.1460 -0.1404 0.0173 0.0162 -0.1840 -0.1101 -0.0009 111 N6 2px 0.1138 -0.0185 -0.2423 0.1933 -0.1016 -0.0604 0.2094 -0.1932 0.0856 0.0731 112 N6 2pz -0.0791 -0.0367 0.0270 0.1207 0.2805 -0.0122 -0.1343 0.2573 0.0928 -0.0539 113 N6 2pz -0.0088 -0.0249 -0.0911 -0.0897 -0.1382 0.0174 0.0592 0.2225 0.1655 0.0959 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1228 -0.0330 -0.0597 -0.0313 -0.0018 -0.0081 0.0380 -0.0188 0.0045 0.0055 2 FE1 1s -0.7730 -0.2092 -0.3815 -0.2013 -0.0133 -0.0542 0.2806 -0.1624 0.0100 -0.0599 3 FE1 1s 1.2927 0.3784 0.7340 0.3639 0.0037 0.1034 -0.4642 0.2428 -0.0971 0.0928 4 FE1 1s -3.2810 -0.6106 -0.3897 -0.4449 0.3075 0.1231 0.1418 -1.0748 1.1168 0.4506 5 FE1 1s 4.1023 0.7241 -1.1950 -1.0010 2.3477 -2.6356 -5.5494 15.1773 0.3319 1.2392 6 FE1 1s -0.1457 -0.0508 -0.0210 -0.0556 0.1513 -0.1895 -0.0972 0.8341 0.7126 -0.6036 7 FE1 2px 0.0010 -0.0017 -0.0022 0.0081 -0.0062 -0.0018 -0.0024 0.0029 -0.0011 -0.0027 8 FE1 2px -0.0172 0.0208 0.0597 -0.1799 0.0413 0.0102 0.0199 -0.0086 0.0063 0.0008 9 FE1 2px 0.0322 -0.0417 -0.1504 0.4295 -0.0860 -0.0360 -0.0595 0.0154 -0.0189 -0.0039 10 FE1 2px -0.2736 0.7012 0.8155 -2.3622 0.3999 -0.0741 0.4093 -0.1192 0.1769 -0.1410 11 FE1 2px -0.0460 0.1212 0.2429 -0.5693 0.0129 -0.5165 0.0061 -0.1437 0.0645 0.0333 12 FE1 2pz -0.0022 -0.0012 -0.0022 -0.0008 0.0048 -0.0027 -0.0055 0.0151 0.0356 0.0568 13 FE1 2pz 0.0809 0.0449 0.1076 0.0382 -0.0383 0.0274 0.0081 -0.0709 -0.0965 -0.0342 14 FE1 2pz -0.2356 -0.1217 -0.3022 -0.1125 0.0868 -0.0755 0.0157 0.1863 0.2742 0.1205 15 FE1 2pz 2.5186 0.8987 1.5657 0.6267 -0.6715 0.3492 -0.0945 -1.1799 -3.2918 -0.4637 16 FE1 2pz -0.4100 0.0040 0.5304 0.3308 -0.5405 0.7504 0.6294 -3.8031 -1.0154 1.2116 17 FE1 3d0 -0.0126 -0.0014 -0.0095 -0.0046 -0.0026 -0.0153 0.0727 0.0022 0.0298 -0.0043 18 FE1 3d0 0.0031 -0.0004 0.0808 0.0122 0.0388 0.0872 -0.4437 0.0282 -0.1113 -0.0040 19 FE1 3d0 -1.5448 -0.5106 -0.9890 -0.0320 -0.0175 -0.6427 3.6171 -0.3395 3.3022 0.3322 20 FE1 3d1+ 0.0019 -0.0004 0.0033 0.0081 0.0365 0.0246 0.0073 -0.0061 -0.0056 0.0015 21 FE1 3d1+ -0.0284 -0.0150 -0.0378 0.0416 -0.2300 -0.1015 -0.0163 0.0419 0.0280 -0.0291 22 FE1 3d1+ 0.3566 -0.5857 -0.8587 1.8637 2.0292 -0.0811 -0.3199 -0.4620 -0.2929 -0.1598 23 FE1 3d2+ -0.0113 0.0037 -0.0246 0.0326 0.0664 0.0264 0.0089 -0.0055 -0.0066 -0.0033 24 FE1 3d2+ 0.0444 -0.0064 0.1356 -0.2068 -0.3759 -0.1615 -0.0715 0.0278 0.0383 0.0385 25 FE1 3d2+ 0.1726 0.0490 -0.0628 -0.1624 2.6168 1.1721 0.7150 -0.2388 -0.2268 -0.2880 26 FE1 4f0 -0.0413 -0.0197 -0.0612 -0.0256 -0.0018 0.0061 -0.0154 -0.0193 -0.0109 0.0139 27 FE1 4f1+ -0.0018 0.0049 0.0184 -0.0439 -0.0102 0.0083 0.0120 0.0048 0.0035 -0.0069 28 FE1 4f2+ -0.0101 0.0055 -0.0343 0.0768 -0.0041 -0.0160 -0.0179 -0.0035 -0.0040 0.0011 29 FE1 4f3+ -0.0611 -0.0302 -0.0795 -0.0302 0.0040 -0.0111 0.0187 0.0177 0.0186 0.0016 30 FE2 1s 0.0192 0.0012 -0.0538 -0.0205 0.0059 -0.0151 -0.0007 0.0461 -0.0207 0.0076 31 FE2 1s 0.1211 0.0085 -0.3395 -0.1309 0.0474 -0.1082 -0.0196 0.4100 -0.1878 -0.0153 32 FE2 1s -0.2193 -0.0143 0.5990 0.2327 -0.0461 0.1707 -0.0168 -0.6158 0.3622 0.0029 33 FE2 1s 0.4514 0.3730 0.6113 0.0227 0.3948 0.1414 -2.0560 1.1508 -1.5386 0.2786 34 FE2 1s -3.2333 -0.8900 -0.1519 0.6873 -2.7045 2.4585 6.5328 -15.5348 0.1062 0.1282 35 FE2 1s 0.1592 0.0620 0.0514 0.0607 -0.1599 0.1910 0.1058 -0.7038 -0.8016 -0.1061 36 FE2 2px -0.0040 0.0087 -0.0010 -0.0028 0.0046 -0.0072 0.0008 -0.0028 0.0010 -0.0016 37 FE2 2px 0.0828 -0.2013 0.0142 0.0462 -0.0448 0.0345 -0.0096 0.0106 -0.0027 -0.0001 38 FE2 2px -0.1672 0.4395 -0.0318 -0.0995 0.1037 -0.0731 0.0219 -0.0268 0.0080 -0.0032 39 FE2 2px 0.6445 -1.7985 -0.0880 0.9418 -0.5621 0.0988 -0.3049 0.1247 -0.0857 0.0272 40 FE2 2px 0.3074 -0.5058 0.0532 0.1112 -0.4641 -0.2208 -0.1881 0.0342 0.0227 0.0320 41 FE2 2pz 0.0000 -0.0002 0.0024 0.0004 0.0044 -0.0027 -0.0106 0.0333 0.0250 -0.0596 42 FE2 2pz 0.0307 -0.0073 -0.1146 -0.0333 -0.0418 0.0071 0.0833 -0.1137 -0.0702 0.0391 43 FE2 2pz -0.0793 0.0199 0.3127 0.0973 0.1011 -0.0043 -0.2231 0.2649 0.2045 -0.1476 44 FE2 2pz 1.1911 0.2707 -0.6834 -0.2533 -0.6346 0.2922 0.3764 -1.9583 -2.5226 0.9126 45 FE2 2pz -0.2722 -0.0726 -0.2816 0.0801 -0.7771 0.5607 1.7390 -3.4086 -1.3915 -1.0198 46 FE2 3d0 -0.0239 -0.0108 -0.0181 -0.0060 0.0079 -0.0195 0.0153 0.0348 -0.0463 0.0156 47 FE2 3d0 0.2110 0.0892 0.1256 0.0463 -0.0570 0.1229 -0.1009 -0.2301 0.2101 -0.0879 48 FE2 3d0 0.3309 -0.1038 -0.7998 -0.3858 0.0261 -0.8958 0.4630 1.7923 -4.0608 0.8942 49 FE2 3d1+ 0.0180 -0.0276 0.0069 -0.0054 0.0150 -0.0277 -0.0052 -0.0081 -0.0043 -0.0036 50 FE2 3d1+ -0.0993 0.1325 -0.0486 0.0610 -0.0995 0.1147 0.0093 0.0361 0.0209 0.0235 51 FE2 3d1+ 0.7090 -1.9090 0.0597 0.4368 0.8637 -1.0969 -0.3574 -0.4419 -0.0799 -0.1044 52 FE2 3d2+ -0.0036 0.0178 -0.0109 0.0220 -0.0225 0.0711 0.0143 0.0256 -0.0045 0.0043 53 FE2 3d2+ 0.0173 -0.0860 0.0481 -0.1003 0.1228 -0.4048 -0.0866 -0.1444 0.0242 -0.0210 54 FE2 3d2+ -0.1542 0.0092 -0.1721 0.5728 -1.2407 2.3038 0.4494 0.8388 -0.0792 0.1614 55 FE2 4f0 0.0215 0.0102 0.0409 0.0161 -0.0015 -0.0004 -0.0006 0.0044 -0.0318 -0.0066 56 FE2 4f1+ 0.0055 -0.0304 0.0009 0.0084 0.0021 0.0039 -0.0006 -0.0004 -0.0022 -0.0016 57 FE2 4f2+ 0.0097 -0.0467 0.0079 -0.0018 -0.0104 -0.0003 -0.0006 0.0022 0.0007 0.0025 58 FE2 4f3+ 0.0088 -0.0066 -0.0575 -0.0202 -0.0100 -0.0074 0.0303 -0.0045 -0.0123 0.0039 59 H1 1s 0.1546 0.0201 0.1560 0.0305 0.1188 0.4125 -0.1260 -0.0248 0.0121 -0.0651 60 H1 1s 0.4302 -0.2673 0.1221 -0.1479 -0.3279 -0.2610 -0.0534 -0.0294 0.0502 -0.2128 61 H23 1s 0.3700 0.2062 0.3198 0.1025 -0.1309 -0.1027 -0.6126 -0.2159 0.1238 0.0779 62 H23 1s 0.2877 0.2219 -0.2332 0.2757 0.0332 0.2654 0.2314 0.0808 -0.1202 -1.1897 63 O1 1s -0.1122 0.7111 0.4105 0.9352 0.1045 -0.4618 -0.1471 -0.0623 -0.0216 0.1207 64 O1 1s -0.1596 1.6953 0.8664 2.2700 0.2533 -0.9455 -0.5756 -0.2299 -0.0538 0.2331 65 O1 2px 0.1080 0.0160 0.1620 0.0628 0.0221 0.0997 -0.0797 -0.0117 -0.0102 -0.0387 66 O1 2px -0.6303 -0.2301 -0.8557 -0.5378 -0.1141 -0.4905 0.5046 0.0797 0.0548 0.2486 67 O1 2px -0.7684 0.3415 -0.0447 0.3653 0.2748 -0.2675 -0.0315 -0.0095 -0.1344 0.5808 68 O1 2pz -0.1164 0.0431 0.0827 -0.1147 0.0190 0.0604 0.0064 -0.0297 0.0542 -0.0233 69 O1 2pz 0.5796 -0.2538 -0.3105 0.6366 -0.1389 -0.2272 -0.0594 0.1455 -0.2555 0.1062 70 O1 2pz -1.3718 -0.5664 0.2890 0.4045 -2.2899 1.4950 1.5364 -2.3540 2.6357 -0.2785 71 O1 3d0 -0.0015 -0.0076 -0.0936 -0.0395 -0.0389 -0.0560 0.0083 0.0168 0.0066 -0.0040 72 O1 3d1+ -0.1114 0.0457 0.0190 -0.1018 0.0404 -0.0308 0.0171 0.0361 0.0436 -0.0003 73 O1 3d2+ 0.0140 -0.0099 0.0135 -0.0209 -0.0556 -0.1006 0.0071 0.0221 -0.0072 -0.0248 74 O23 1s 0.2817 -0.2857 1.9436 -0.0021 0.1349 0.3583 0.3707 0.1753 -0.0131 0.2600 75 O23 1s 0.9208 -0.6186 4.5136 -0.1643 0.2263 0.9826 0.4669 0.2485 0.0307 0.6118 76 O23 2px -0.1471 -0.0944 -0.1236 -0.1140 -0.0117 0.0818 0.1428 0.0606 0.0027 0.0542 77 O23 2px 0.7363 0.5071 0.7817 0.5994 0.1406 -0.0244 -0.6876 -0.2459 -0.0296 -0.3329 78 O23 2px -0.1642 1.0145 -0.9528 1.2669 1.1356 2.9369 0.7374 0.4927 -0.2566 -0.8939 79 O23 2py -0.1099 -0.0643 -0.2916 -0.0848 0.0270 -0.0612 0.1686 0.0226 -0.0088 0.0253 80 O23 2py 0.9038 0.3282 1.8110 0.3214 -0.2369 0.2228 -1.0130 -0.1887 0.0397 -0.2868 81 O23 2py 1.0601 -0.0668 -0.1654 -0.4264 -0.9651 -1.6740 -0.7310 -0.4295 0.2463 -1.7377 82 O23 2pz -0.3672 -0.1802 0.0087 0.1494 0.0200 -0.0153 -0.0599 -0.1075 0.0975 -0.0468 83 O23 2pz 1.4252 0.8349 0.1193 -0.6680 -0.0433 0.0726 0.2869 0.4360 -0.4444 0.2040 84 O23 2pz -3.8764 -0.8344 0.0813 0.3993 1.4207 0.0709 3.2061 -6.8697 5.1362 -1.2716 85 O23 3d2- -0.0101 0.1138 -0.0875 0.1590 0.0822 0.1085 0.0613 0.0558 -0.0489 -0.0545 86 O23 3d1- 0.0722 0.1439 0.0444 -0.0845 -0.0987 0.0692 0.0048 -0.0590 -0.0641 0.0144 87 O23 3d0 0.0507 -0.0433 -0.1992 -0.0597 0.0127 0.0329 0.0395 0.0388 0.0016 -0.0181 88 O23 3d1+ 0.1031 -0.0557 0.0083 0.0229 0.1596 -0.0838 -0.0053 -0.1100 -0.0508 -0.0142 89 O23 3d2+ -0.0760 0.1842 -0.1205 0.2155 0.0548 0.0690 -0.0309 -0.0172 -0.0026 0.0250 90 N12 1s 0.0289 -0.0223 -0.0604 0.0248 0.0194 -0.0490 -0.0518 0.1302 0.1568 0.7136 91 N12 2px 0.0314 0.0363 -0.1143 0.6157 -0.4131 -0.3217 -0.0177 0.0387 0.0340 -0.0004 92 N12 2px -0.4034 0.0988 -0.0136 0.0687 -1.1140 -0.5373 0.4288 -0.1491 0.3267 0.0835 93 N12 2py 0.3889 0.0453 0.1979 -0.0028 0.3241 -0.0114 0.2838 0.0282 0.0346 0.0981 94 N12 2py 0.0168 -0.1015 -0.0226 -0.0567 0.9186 0.2486 1.1918 -0.5342 0.2585 -0.2402 95 N12 2pz -0.3453 -0.0539 -0.1499 -0.3031 -0.0782 0.1615 -0.5140 0.0364 -0.1428 0.2337 96 N12 2pz -0.4489 0.0294 0.2248 -0.5857 -0.5250 0.4942 -0.7934 -0.4291 -0.4894 -0.7757 97 N3 1s 0.0075 0.0162 0.0059 -0.0520 -0.0097 0.0212 0.0090 0.0642 0.0735 0.3285 98 N3 2px -0.0052 -0.0674 -0.2013 -0.0485 0.2700 -0.0322 -0.2234 0.0164 0.0544 0.2014 99 N3 2px 0.1743 -0.0070 -0.0202 -0.1298 0.4651 0.1015 -0.4241 0.1729 -0.2047 -0.3466 100 N3 2pz 0.0252 -0.0066 -0.0420 -0.0828 0.0960 0.0459 -0.0625 0.0854 0.0275 0.2193 101 N3 2pz 0.0004 -0.1505 -0.1642 0.3660 0.4229 -0.0582 -0.5596 -0.5023 -0.3755 -0.5980 102 N45 1s -0.0247 0.0265 -0.0356 -0.0261 -0.0417 -0.0039 0.0901 -0.2312 -0.0618 0.3610 103 N45 2px -0.1579 0.4945 0.1254 -0.1410 0.2309 -0.3580 -0.0231 -0.0866 -0.0816 -0.0090 104 N45 2px 0.1144 -0.0935 0.0804 -0.2126 0.5607 -1.0051 -0.2393 0.3035 -0.4017 0.0246 105 N45 2py -0.3192 -0.0777 0.2009 0.0937 -0.1504 0.1245 0.0567 0.1583 -0.0546 0.1020 106 N45 2py -0.2744 -0.0145 -0.0867 0.1288 -0.3898 0.5638 0.0694 1.2151 -0.7941 0.0239 107 N45 2pz -0.3419 0.1696 0.2788 0.0088 -0.0053 -0.0464 0.0053 0.3669 -0.2893 -0.0087 108 N45 2pz -0.8052 0.2870 0.0316 -0.0977 -0.3019 -0.0655 0.5210 -0.1477 -0.6024 0.5216 109 N6 1s 0.0136 -0.0406 -0.0187 0.0132 -0.0202 0.0317 0.0388 -0.1199 -0.0198 0.2170 110 N6 2px 0.1170 0.3067 -0.1183 -0.1112 -0.1064 0.0175 -0.0285 -0.0113 0.0720 -0.0180 111 N6 2px 0.0893 0.0420 0.0154 0.0921 -0.3054 0.4765 0.1091 -0.4101 0.3891 -0.0205 112 N6 2pz -0.1373 -0.2955 0.1190 0.1163 0.1467 -0.1114 -0.0086 0.0910 -0.1691 -0.0523 113 N6 2pz -0.2100 -0.6528 0.0301 0.1184 0.3092 -0.3000 0.2091 -0.1762 -0.3303 0.2812 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0001 0.0005 -0.0010 -0.0079 -0.0106 0.0043 -0.0068 0.0017 0.0039 -0.0130 2 FE1 1s -0.0324 -0.0188 -0.0135 0.1355 0.0116 0.0024 0.0374 -0.0213 -0.0269 0.0485 3 FE1 1s 0.0612 0.0359 0.0273 -0.2594 -0.0160 -0.0177 -0.0957 0.0522 0.0621 -0.1227 4 FE1 1s -0.1298 -0.0271 -0.0866 0.2270 -0.6307 0.5239 0.7215 -0.2709 -0.4813 0.5185 5 FE1 1s 1.0829 0.1224 0.3998 -5.8003 0.8698 1.4481 0.6465 -0.7186 4.4475 -1.9561 6 FE1 1s -0.0486 -0.1171 -0.0293 0.0988 0.5379 -0.0798 0.0885 -0.1459 0.1459 0.0890 7 FE1 2px 0.0242 0.0135 -0.0197 0.0094 0.0125 0.0452 -0.0148 -0.0360 -0.0127 -0.0889 8 FE1 2px 0.0011 -0.0037 0.0115 -0.0018 -0.0016 0.0020 -0.0020 -0.0041 -0.0013 -0.0229 9 FE1 2px 0.0183 0.0183 -0.0567 0.0165 0.0211 0.0518 -0.0223 -0.0390 -0.0180 -0.0563 10 FE1 2px 0.1894 -0.1574 0.6560 -0.0968 -0.1260 0.0000 0.1370 0.2589 0.1443 0.2997 11 FE1 2px -0.5690 -0.1192 -0.2953 -0.0609 0.0002 -0.2626 0.0102 0.0309 -0.1590 0.0702 12 FE1 2pz 0.0082 0.0007 -0.0035 -0.0343 -0.0510 0.0297 0.0005 -0.0122 0.0515 -0.0081 13 FE1 2pz -0.0036 0.0060 -0.0007 -0.0068 -0.0015 -0.0064 -0.0135 0.0001 0.0144 -0.0054 14 FE1 2pz 0.0182 -0.0171 0.0005 -0.0152 -0.0531 0.0567 0.0487 -0.0171 0.0242 0.0056 15 FE1 2pz -0.2047 0.2559 -0.0991 0.2085 0.5732 -0.5656 -0.6021 0.0793 0.2202 0.0490 16 FE1 2pz 0.0799 0.2864 -0.0161 0.2759 -1.1174 -0.1400 -0.6431 0.4616 -0.4499 -0.1640 17 FE1 3d0 -0.0003 0.0009 0.0025 -0.0092 -0.0045 -0.0017 0.0015 0.0026 -0.0057 0.0003 18 FE1 3d0 0.0045 0.0009 -0.0124 0.0344 0.0259 0.0354 0.0251 -0.0285 0.0559 0.0105 19 FE1 3d0 -0.1660 -0.4214 0.0586 0.4403 -0.4537 -0.9793 -0.9929 0.6048 -1.7338 -0.2145 20 FE1 3d1+ -0.0214 -0.0061 -0.0078 0.0003 0.0021 0.0021 -0.0047 0.0026 -0.0007 0.0053 21 FE1 3d1+ 0.1525 0.0315 0.0402 -0.0015 -0.0134 -0.0007 0.0554 -0.0511 0.0084 -0.0663 22 FE1 3d1+ -0.2958 -0.3471 -0.3692 0.1057 0.2441 0.4637 -0.0019 0.9707 -0.0767 -0.5870 23 FE1 3d2+ 0.0160 0.0108 0.0003 0.0064 0.0040 0.0065 0.0009 -0.0018 -0.0005 -0.0082 24 FE1 3d2+ -0.1136 -0.0473 -0.0099 -0.0337 -0.0214 -0.0411 -0.0427 -0.0182 -0.0042 0.0849 25 FE1 3d2+ 0.3280 -0.0422 0.2976 0.0572 0.0586 -0.1820 0.6218 1.3806 0.1289 -0.3021 26 FE1 4f0 0.0024 0.0013 -0.0005 -0.0039 -0.0073 0.0097 0.0063 -0.0023 0.0055 -0.0017 27 FE1 4f1+ 0.0141 -0.0112 0.0167 -0.0049 -0.0030 -0.0016 0.0054 0.0105 0.0005 -0.0071 28 FE1 4f2+ -0.0017 -0.0075 -0.0074 -0.0001 0.0021 0.0051 -0.0088 0.0029 -0.0024 0.0012 29 FE1 4f3+ 0.0006 -0.0034 0.0010 -0.0002 0.0005 -0.0008 -0.0014 0.0025 -0.0047 -0.0025 30 FE2 1s 0.0016 0.0016 -0.0003 -0.0008 -0.0176 0.0044 -0.0033 0.0036 -0.0006 0.0005 31 FE2 1s 0.0002 0.0028 0.0110 -0.0899 0.0457 0.0180 0.0378 -0.0155 0.0162 -0.0027 32 FE2 1s -0.0022 -0.0080 -0.0218 0.1787 -0.0829 -0.0444 -0.0877 0.0349 -0.0276 0.0020 33 FE2 1s 0.1399 0.1785 0.0296 -0.8685 -0.0818 0.8975 0.9778 -0.4422 1.0121 0.0212 34 FE2 1s -0.7548 0.0404 -0.3386 4.8649 -2.5843 -1.0275 -0.9893 1.0201 -3.8626 1.1893 35 FE2 1s -0.0863 0.0730 0.0173 0.2901 -0.0156 -0.1563 -0.0790 0.1121 -0.3991 0.1215 36 FE2 2px 0.0196 0.0234 -0.0039 0.0113 0.0103 0.0270 -0.0191 0.0088 0.0047 0.0517 37 FE2 2px -0.0017 -0.0111 -0.0077 -0.0020 0.0003 0.0027 -0.0045 0.0007 0.0022 0.0147 38 FE2 2px 0.0250 0.0484 0.0240 0.0173 0.0111 0.0277 -0.0135 0.0104 -0.0012 0.0308 39 FE2 2px -0.0137 -0.3389 -0.3049 -0.0936 -0.0119 0.0810 -0.1927 -0.0728 -0.0211 -0.1536 40 FE2 2px -0.0914 0.1921 0.3324 0.0538 0.0442 0.1214 -0.0215 -0.1623 0.1217 0.0490 41 FE2 2pz -0.0061 -0.0058 -0.0009 0.0242 0.0643 -0.0204 0.0026 -0.0169 0.0354 0.0142 42 FE2 2pz 0.0012 0.0024 0.0012 -0.0071 0.0069 0.0037 0.0089 -0.0040 -0.0005 0.0079 43 FE2 2pz -0.0077 -0.0127 -0.0052 0.0452 0.0571 -0.0349 -0.0254 -0.0099 0.0533 -0.0053 44 FE2 2pz 0.0676 0.2466 -0.0140 -0.3175 -0.4706 0.4536 0.2954 -0.0247 0.2351 0.0008 45 FE2 2pz -0.4026 0.0417 -0.0354 1.4318 0.1124 -0.3001 0.2783 0.0890 -1.5345 0.7568 46 FE2 3d0 -0.0004 0.0003 -0.0008 0.0049 -0.0096 0.0039 0.0002 -0.0006 0.0084 -0.0012 47 FE2 3d0 -0.0023 0.0018 0.0033 -0.0186 0.0416 -0.0210 0.0021 0.0042 -0.0879 0.0214 48 FE2 3d0 0.1692 0.2578 -0.0223 -0.6402 0.1604 0.1469 -0.2865 -0.1021 2.5693 -0.7066 49 FE2 3d1+ 0.0150 -0.0043 -0.0155 0.0001 0.0011 -0.0002 0.0012 0.0049 0.0019 0.0005 50 FE2 3d1+ -0.0935 0.0063 0.0870 -0.0062 -0.0117 -0.0041 -0.0178 -0.0584 -0.0105 0.0080 51 FE2 3d1+ 0.0291 0.1953 -0.6861 0.2112 0.2867 0.4692 -0.0240 0.8069 -0.1268 -0.5485 52 FE2 3d2+ 0.0122 0.0064 -0.0119 -0.0017 -0.0014 -0.0012 -0.0014 -0.0009 0.0028 0.0049 53 FE2 3d2+ -0.0756 -0.0259 0.0636 0.0158 0.0143 0.0295 -0.0083 0.0167 -0.0216 -0.0351 54 FE2 3d2+ 0.2437 -0.3165 -0.1303 -0.3264 -0.3583 -0.8234 0.2974 -0.8846 0.2353 0.3718 55 FE2 4f0 -0.0010 0.0015 0.0011 -0.0012 0.0034 -0.0016 -0.0003 0.0000 0.0013 -0.0003 56 FE2 4f1+ 0.0053 -0.0146 -0.0038 -0.0047 -0.0024 -0.0051 -0.0020 -0.0049 0.0008 0.0048 57 FE2 4f2+ -0.0057 0.0095 -0.0107 0.0021 0.0024 0.0015 0.0024 0.0064 -0.0004 -0.0009 58 FE2 4f3+ -0.0001 -0.0005 -0.0003 0.0033 0.0020 -0.0041 -0.0053 0.0005 0.0084 -0.0026 59 H1 1s 0.4295 -0.0577 0.0331 -0.0798 -0.0906 0.3245 -0.1105 -0.0725 0.0088 0.0435 60 H1 1s -1.7974 0.2916 -0.1986 0.4256 0.5002 -1.7287 0.7201 0.3511 -0.1483 -0.2755 61 H23 1s -0.3818 0.0975 -0.0173 -0.1483 -0.2527 0.0228 0.4595 -0.0130 0.1048 -0.0654 62 H23 1s 1.5300 -0.3912 0.0976 0.8495 1.3843 -0.0163 -2.4059 0.0370 -0.8173 0.5326 63 O1 1s 0.0010 -0.0036 -0.0110 0.0074 0.0231 0.1083 -0.2815 -0.0252 0.0491 -0.0883 64 O1 1s 0.2281 -0.0688 -0.0057 -0.0296 0.0198 0.5845 -0.8685 -0.1672 0.0719 -0.2080 65 O1 2px 0.0338 -0.0045 -0.0050 0.0031 0.0067 -0.0179 -0.0049 0.0058 0.0038 -0.0113 66 O1 2px -0.0453 -0.0281 0.0495 -0.0540 -0.1045 0.2139 -0.0180 -0.0484 -0.0014 0.1025 67 O1 2px 1.9804 -0.3458 0.1848 -0.4904 -0.5616 1.9016 -1.1258 -0.3308 0.2842 0.0791 68 O1 2pz 0.0120 0.0030 0.0183 0.0199 0.0014 0.0052 0.0015 0.0242 0.0135 0.0280 69 O1 2pz -0.0459 -0.0206 -0.1230 -0.1394 0.0020 -0.0350 -0.0382 -0.1533 -0.1516 -0.2377 70 O1 2pz -0.0360 -0.2108 -0.0776 1.2206 -0.4904 -0.5567 -0.4440 -0.2268 -1.1858 1.3801 71 O1 3d0 0.0181 0.0309 -0.0159 0.0169 0.0138 0.0291 -0.0186 -0.0165 -0.0047 0.0011 72 O1 3d1+ -0.0143 -0.0083 -0.0013 -0.0028 -0.0016 -0.0116 0.0049 -0.0074 0.0031 0.0045 73 O1 3d2+ 0.0030 0.0192 -0.0069 0.0133 0.0220 -0.0105 -0.0032 -0.0022 -0.0029 -0.0026 74 O23 1s 0.0201 0.0106 0.0044 -0.1001 -0.1044 -0.3378 -0.1003 0.1477 0.2467 -0.1344 75 O23 1s -0.1442 0.1072 0.0046 -0.3766 -0.4559 -0.8933 0.1913 0.4129 0.6901 -0.3789 76 O23 2px -0.0209 0.0284 -0.0164 -0.0047 -0.0119 -0.0064 0.0221 -0.0048 0.0029 0.0034 77 O23 2px 0.1168 -0.1908 0.1019 0.0247 0.1216 -0.0291 -0.2044 0.0629 -0.0423 0.0158 78 O23 2px 1.3017 -0.1207 -0.0121 0.4778 0.6448 -0.1621 -0.7447 0.1521 -0.3831 0.4375 79 O23 2py 0.0547 -0.0358 0.0105 -0.0071 -0.0100 0.0220 0.0343 -0.0002 -0.0067 -0.0012 80 O23 2py -0.1608 0.1546 -0.0423 0.0931 0.1857 -0.1334 -0.3566 -0.0038 -0.0309 0.0696 81 O23 2py 1.0873 -0.4395 0.1140 0.9771 1.4677 0.5278 -2.1009 -0.2654 -1.2283 0.6969 82 O23 2pz -0.0166 -0.0103 -0.0249 0.0485 0.0065 0.0042 0.0113 -0.0313 0.0080 -0.0227 83 O23 2pz 0.0743 0.0572 0.1767 -0.3240 -0.0269 -0.0567 -0.0822 0.2459 -0.1314 0.1592 84 O23 2pz -0.7152 -0.5080 -0.1695 3.0174 -0.4927 -0.6992 -0.1645 0.8565 -3.2114 -0.1069 85 O23 3d2- 0.0023 -0.0374 0.0108 0.0111 0.0361 -0.0204 -0.0192 0.0062 -0.0067 0.0058 86 O23 3d1- -0.0165 -0.0080 -0.0016 -0.0103 -0.0162 -0.0329 -0.0089 -0.0300 -0.0118 0.0182 87 O23 3d0 -0.0217 -0.0389 0.0157 -0.0020 -0.0013 -0.0269 0.0279 0.0119 0.0078 0.0002 88 O23 3d1+ -0.0050 0.0165 -0.0021 0.0210 0.0151 0.0251 0.0083 0.0548 -0.0073 -0.0275 89 O23 3d2+ 0.0290 -0.0198 0.0030 -0.0129 -0.0227 0.0189 0.0021 -0.0006 0.0056 -0.0091 90 N12 1s 0.6277 0.0864 0.3403 0.7973 0.1686 -0.2354 0.4961 -0.1034 -0.0230 0.0982 91 N12 2px 0.0640 -0.1765 0.1268 -0.0483 -0.0462 -0.0270 0.1642 0.4739 0.2093 0.4401 92 N12 2px -0.1428 0.3483 -0.1657 0.2456 0.0192 -0.1964 -0.4427 -1.3638 -0.6754 -0.9084 93 N12 2py -0.0288 0.2563 -0.1170 0.1864 0.0516 0.1113 0.1428 -0.4713 0.0755 0.0918 94 N12 2py 0.1692 -0.4987 0.3171 0.0279 -0.0340 -0.4335 -0.3494 1.4544 -0.5001 -0.2215 95 N12 2pz 0.1425 -0.1913 0.1413 0.0314 0.0577 -0.2559 -0.2408 0.2727 -0.2463 -0.3904 96 N12 2pz -0.1160 0.4209 -0.1745 0.3859 0.1386 0.6787 0.9701 -0.9645 0.8011 1.2481 97 N3 1s -0.4207 -0.6441 -0.2561 0.2602 0.1365 0.4322 -0.0231 0.0379 0.0173 0.0034 98 N3 2px -0.1481 0.1696 -0.1100 -0.0445 -0.0445 -0.2270 -0.2547 -0.0382 -0.0661 0.2779 99 N3 2px 0.4085 -0.2098 0.3068 -0.0713 0.0745 0.6194 0.7285 0.1752 0.3866 -0.6551 100 N3 2pz -0.1125 -0.0350 -0.0935 0.0038 -0.0052 -0.0458 -0.1654 -0.0187 -0.0172 0.1136 101 N3 2pz -0.0566 -0.0833 -0.0130 0.2723 0.2295 0.3440 0.5561 0.0826 0.1025 -0.1795 102 N45 1s 0.4088 -0.0009 -0.6562 -0.7047 0.7713 -0.0659 0.3847 0.0515 -0.1037 -0.0014 103 N45 2px 0.0626 -0.3631 0.1167 -0.1932 -0.1116 -0.2501 0.1667 -0.3659 -0.1738 -0.1505 104 N45 2px -0.0932 0.6686 -0.3966 0.2739 0.4305 0.6840 -0.3431 1.0928 0.6054 0.1132 105 N45 2py -0.0567 0.3607 -0.1575 -0.0053 0.1526 0.2557 0.1164 0.2643 -0.3086 0.0140 106 N45 2py 0.2441 -0.6285 0.1925 -0.3571 -0.1886 -0.6612 -0.1585 -0.8664 1.2032 -0.0560 107 N45 2pz -0.1406 0.2180 0.0749 0.0523 -0.2146 0.2281 0.2051 0.0705 -0.5251 -0.0515 108 N45 2pz 0.2190 -0.2722 0.0276 -0.0282 0.0780 -0.4948 -0.6782 -0.2402 1.9054 -0.0659 109 N6 1s -0.3120 0.0339 0.7552 -0.3054 0.3906 0.1755 -0.0488 -0.1545 -0.0300 0.0567 110 N6 2px -0.0119 0.1246 -0.1143 0.1047 -0.0067 -0.0151 -0.0277 0.0560 0.1224 -0.2007 111 N6 2px 0.0817 -0.2655 0.0054 -0.0757 -0.1386 -0.0886 0.0932 -0.1202 -0.5359 0.5170 112 N6 2pz 0.1003 -0.2071 -0.0416 -0.0763 -0.1703 -0.0193 0.0944 -0.0725 -0.2086 0.2655 113 N6 2pz -0.0747 0.3382 -0.1516 0.2039 0.2190 0.0852 -0.3278 0.3310 0.7955 -0.7961 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0018 -0.0530 -0.0088 0.0018 -0.0087 -0.0144 0.0029 0.0143 0.1570 1.0302 2 FE1 1s -0.0073 0.0574 -0.0064 -0.0067 -0.0403 -0.0064 0.0162 0.0125 0.1485 1.0549 3 FE1 1s 0.0152 -0.1885 0.0009 0.0160 0.0708 -0.0055 -0.0214 -0.0055 -0.0846 -0.6622 4 FE1 1s 0.1676 1.6612 0.0176 -0.0933 -0.2753 0.0532 -0.0038 -0.0924 -0.2800 0.6370 5 FE1 1s 0.6651 -0.3947 0.8994 0.1557 -1.0379 -0.1323 -0.7477 0.7318 8.2671 0.1913 6 FE1 1s -0.0434 0.0850 0.1687 0.0323 -0.0669 0.0246 -0.1742 0.0509 0.6287 0.1183 7 FE1 2px 0.0157 -0.0256 -0.3977 0.1061 -0.1315 1.1023 -0.3113 0.2186 -0.0251 0.0021 8 FE1 2px -0.0009 -0.0113 -0.2662 0.0720 -0.0899 0.7599 -0.2155 0.1642 -0.0196 0.0016 9 FE1 2px 0.0266 -0.0020 0.1502 -0.0404 0.0520 -0.4540 0.1302 -0.1283 0.0150 -0.0011 10 FE1 2px -0.2318 -0.1119 0.6216 -0.0642 -0.0299 0.5502 -0.2262 0.3319 -0.0902 -0.0021 11 FE1 2px 0.1063 0.4569 -1.0983 0.8203 0.0644 -0.8698 0.3231 3.2135 -0.0139 -0.0373 12 FE1 2pz 0.0025 0.0154 -0.0450 0.2359 1.1436 -0.0104 -0.4161 -0.0603 -0.0714 -0.0050 13 FE1 2pz 0.0003 0.0005 -0.0307 0.1622 0.7904 -0.0076 -0.2919 -0.0446 -0.0560 -0.0109 14 FE1 2pz 0.0030 0.0220 0.0186 -0.0976 -0.4833 0.0038 0.1803 0.0327 0.0484 0.0257 15 FE1 2pz -0.1617 -0.4064 0.0027 0.1436 0.7383 0.0949 0.0117 -0.0602 -0.1777 -0.1298 16 FE1 2pz -0.1091 -1.1273 -0.4768 -0.0944 0.1200 -0.1155 0.4533 -0.1332 -3.6945 -0.2463 17 FE1 3d0 0.0015 0.0035 0.0012 0.0005 0.0038 0.0014 0.0003 -0.0011 -0.0003 0.0002 18 FE1 3d0 -0.0193 -0.0546 -0.0095 -0.0034 -0.0294 -0.0202 -0.0318 0.0122 0.0099 -0.0174 19 FE1 3d0 0.4207 1.2739 0.0284 -0.1087 -0.2178 0.1187 0.1273 -0.2479 -0.2752 0.0958 20 FE1 3d1+ -0.0030 0.0042 -0.0035 -0.0022 0.0010 -0.0029 0.0012 0.0045 -0.0002 0.0001 21 FE1 3d1+ 0.0477 -0.0471 0.0050 0.0180 -0.0072 0.0171 -0.0062 -0.0342 0.0044 -0.0015 22 FE1 3d1+ -0.2504 0.0428 0.0563 -0.0396 0.0080 -0.0404 0.0176 -0.5599 0.0147 0.0053 23 FE1 3d2+ -0.0021 -0.0023 -0.0008 -0.0011 0.0002 0.0012 -0.0003 -0.0038 0.0010 0.0000 24 FE1 3d2+ 0.0101 0.0266 0.0114 -0.0041 -0.0002 -0.0063 0.0016 0.0149 -0.0081 0.0007 25 FE1 3d2+ -0.4338 0.1123 -0.4222 0.2217 0.0395 -0.1417 0.0638 0.8419 0.0625 -0.0100 26 FE1 4f0 0.0005 0.0012 -0.0002 0.0014 0.0052 0.0008 0.0041 0.0008 -0.0016 0.0052 27 FE1 4f1+ 0.0017 -0.0023 0.0041 -0.0023 0.0003 0.0004 -0.0003 0.0001 0.0002 -0.0002 28 FE1 4f2+ -0.0005 0.0032 0.0004 0.0026 -0.0002 -0.0017 0.0006 0.0022 -0.0002 0.0000 29 FE1 4f3+ 0.0008 -0.0016 -0.0010 -0.0005 -0.0029 -0.0005 0.0016 0.0005 -0.0018 0.0033 30 FE2 1s -0.0058 -0.0388 -0.0086 0.0027 0.0053 -0.0049 0.0095 0.0184 -0.1469 1.3736 31 FE2 1s 0.0164 0.0352 0.0030 0.0052 0.0195 0.0119 0.0417 0.0124 -0.1371 1.4118 32 FE2 1s -0.0389 -0.1148 -0.0165 -0.0085 -0.0404 -0.0302 -0.0683 0.0002 0.0755 -0.8823 33 FE2 1s 0.1634 0.9361 0.1301 0.0630 0.1726 0.0845 0.0645 0.0397 0.4223 0.7367 34 FE2 1s -0.3298 0.5051 -0.9133 -0.1615 0.8849 0.1548 1.1489 -0.6149 -8.5351 -0.6792 35 FE2 1s -0.0688 -0.1869 -0.1199 -0.0456 0.0977 -0.0015 0.0555 -0.1617 -0.4125 -0.0508 36 FE2 2px 0.0737 -0.0131 -0.0576 1.1607 -0.2509 -0.0840 0.0291 -0.3573 -0.0084 0.0010 37 FE2 2px 0.0189 -0.0034 -0.0450 0.7918 -0.1722 -0.0610 0.0216 -0.2653 -0.0065 0.0009 38 FE2 2px 0.0522 -0.0098 0.0418 -0.4591 0.1017 0.0453 -0.0169 0.1960 0.0047 -0.0009 39 FE2 2px -0.4694 0.0656 0.4910 0.2660 -0.0949 0.0223 -0.0410 -0.6316 -0.0646 0.0088 40 FE2 2px 0.1572 -0.0241 -2.4385 -0.7761 0.0623 -0.3095 0.3074 -2.3913 0.3054 0.0168 41 FE2 2pz -0.0147 -0.0123 0.0779 0.0850 0.3914 0.3813 1.1109 -0.0087 -0.0633 0.0083 42 FE2 2pz -0.0055 0.0012 0.0526 0.0581 0.2691 0.2656 0.7763 -0.0067 -0.0526 0.0180 43 FE2 2pz -0.0042 -0.0225 -0.0302 -0.0350 -0.1674 -0.1662 -0.4868 0.0069 0.0522 -0.0408 44 FE2 2pz -0.0081 0.1478 0.0393 0.1074 0.5037 0.2217 0.5702 -0.0076 -0.1787 0.1557 45 FE2 2pz -0.0656 0.7561 -0.3587 -0.1203 0.2821 -0.0141 0.1245 -0.3602 -3.9703 -0.0795 46 FE2 3d0 0.0003 0.0021 -0.0008 -0.0004 -0.0024 -0.0018 -0.0037 0.0007 0.0015 -0.0022 47 FE2 3d0 -0.0087 -0.0358 -0.0015 0.0076 0.0415 0.0082 0.0073 -0.0051 -0.0048 -0.0036 48 FE2 3d0 0.1717 0.3107 0.1237 0.0494 0.0799 0.0346 0.1483 0.0785 0.0206 0.1635 49 FE2 3d1+ 0.0040 -0.0006 0.0011 0.0008 -0.0003 0.0033 -0.0011 0.0013 0.0000 0.0000 50 FE2 3d1+ -0.0264 0.0029 0.0061 -0.0141 0.0028 -0.0184 0.0057 -0.0184 -0.0012 0.0000 51 FE2 3d1+ -0.2507 0.1592 -0.5232 -0.0287 0.0126 -0.2014 0.1104 -0.5685 0.0493 0.0047 52 FE2 3d2+ 0.0008 -0.0004 0.0028 0.0013 -0.0003 0.0001 -0.0001 0.0028 0.0006 0.0000 53 FE2 3d2+ -0.0041 0.0067 -0.0074 -0.0107 0.0034 -0.0047 0.0019 -0.0112 -0.0040 0.0002 54 FE2 3d2+ -0.1268 -0.1041 -0.5900 -0.1009 -0.0320 -0.0487 0.0616 -0.6482 0.0863 0.0043 55 FE2 4f0 -0.0008 -0.0025 0.0001 0.0009 0.0043 0.0002 -0.0009 -0.0004 -0.0021 -0.0031 56 FE2 4f1+ 0.0025 -0.0001 0.0028 0.0008 -0.0002 -0.0015 0.0002 -0.0016 -0.0004 0.0000 57 FE2 4f2+ -0.0005 0.0010 0.0026 0.0025 -0.0002 -0.0015 0.0003 0.0022 -0.0007 0.0000 58 FE2 4f3+ -0.0005 -0.0020 0.0001 0.0003 0.0009 0.0009 0.0030 0.0002 0.0020 0.0027 59 H1 1s -0.1126 0.2549 0.0677 0.0166 -0.0209 0.0356 0.0002 -0.0021 -0.0109 0.0033 60 H1 1s 0.6662 -1.5816 -1.1149 0.0711 0.1112 -0.3218 0.0462 0.1761 0.1390 -0.1536 61 H23 1s 0.2561 0.3693 -0.0222 -0.0285 -0.0191 -0.0031 0.0349 -0.0241 -0.0091 0.0052 62 H23 1s -1.5877 -2.4627 0.8171 0.0072 0.1386 0.0752 -0.3531 -0.0005 -0.0301 -0.2841 63 O1 1s 0.1406 0.0509 0.2040 -0.0326 -0.0088 0.0417 -0.0355 -0.0411 -0.0176 -0.0485 64 O1 1s 0.3281 0.3295 0.7435 -0.1252 0.0058 0.1058 -0.1325 -0.1564 -0.0798 -0.1327 65 O1 2px 0.0104 -0.0260 -0.0136 0.0196 -0.0101 0.0165 -0.0027 0.0035 0.0026 -0.0148 66 O1 2px -0.1147 0.3233 0.1443 -0.0667 -0.0058 0.0003 0.0578 -0.0232 -0.0290 0.1485 67 O1 2px -0.6348 1.4365 2.9216 -0.1230 -0.2030 0.9213 -0.3099 -0.6340 -0.3267 0.2138 68 O1 2pz 0.0087 -0.0002 0.0101 0.0008 0.0053 0.0019 -0.0004 0.0081 0.0011 -0.0033 69 O1 2pz -0.0432 0.0034 -0.0313 0.0461 0.0069 -0.0467 0.0410 -0.0763 -0.0364 0.0168 70 O1 2pz 0.2050 0.2924 -0.4090 -0.3888 0.0350 0.1707 0.1061 -1.6579 -0.4070 -0.0449 71 O1 3d0 0.0089 0.0095 -0.0010 -0.0015 -0.0057 0.0015 0.0077 0.0050 0.0011 0.0016 72 O1 3d1+ 0.0000 0.0040 0.0105 0.0029 -0.0008 -0.0092 -0.0057 0.0275 0.0011 -0.0051 73 O1 3d2+ -0.0037 -0.0247 0.0011 0.0019 -0.0030 0.0059 -0.0055 -0.0001 0.0017 -0.0091 74 O23 1s -0.0358 0.1753 -0.1788 0.0199 -0.0230 -0.0379 0.0049 0.0038 0.0164 -0.0987 75 O23 1s 0.0621 0.7608 -0.6550 0.1006 -0.0262 -0.0950 -0.0281 0.0287 0.0222 -0.2741 76 O23 2px -0.0072 0.0201 0.0135 0.0107 -0.0001 0.0172 -0.0074 -0.0100 -0.0016 0.0149 77 O23 2px -0.0302 -0.2409 -0.1304 -0.0276 0.0385 -0.1185 -0.0236 0.0795 0.0142 -0.1483 78 O23 2px -1.6382 -1.5498 2.6734 -0.0402 0.0156 0.8047 -0.6386 -0.5855 -0.1239 -0.1763 79 O23 2py 0.0281 0.0288 -0.0215 0.0189 0.0050 0.0124 -0.0056 0.0062 0.0016 0.0254 80 O23 2py -0.2961 -0.4106 0.1787 -0.0414 0.0291 -0.0289 -0.1205 -0.0376 -0.0146 -0.2525 81 O23 2py -1.0457 -2.2889 1.4899 -0.0177 0.1448 0.2999 -0.5317 -0.2227 -0.0946 -0.3256 82 O23 2pz -0.0195 0.0047 -0.0112 0.0035 0.0089 -0.0011 0.0033 -0.0043 0.0015 -0.0065 83 O23 2pz 0.1309 -0.0351 0.0347 -0.0471 0.0375 0.0752 0.0208 0.0382 -0.0667 0.0340 84 O23 2pz -0.4356 1.0461 0.1912 0.2935 0.1817 0.0581 0.1792 1.2674 -1.0538 -0.1392 85 O23 3d2- -0.0091 -0.0420 0.0191 -0.0068 -0.0001 -0.0075 -0.0051 -0.0005 0.0048 -0.0155 86 O23 3d1- 0.0030 0.0040 0.0115 -0.0042 0.0049 0.0063 0.0102 0.0172 -0.0070 0.0086 87 O23 3d0 -0.0062 0.0139 0.0060 -0.0021 -0.0118 0.0049 0.0137 -0.0054 0.0012 0.0034 88 O23 3d1+ -0.0090 0.0040 0.0054 0.0147 0.0036 -0.0135 0.0110 0.0180 -0.0024 0.0048 89 O23 3d2+ 0.0085 0.0125 0.0394 -0.0068 0.0030 0.0086 -0.0017 -0.0057 -0.0008 0.0090 90 N12 1s 0.0276 0.0786 -0.0397 0.0189 -0.0393 -0.0472 0.0268 0.1554 -0.1486 0.0002 91 N12 2px -0.3282 0.0473 -0.1078 0.0425 -0.0010 -0.0083 0.0012 0.1273 -0.0050 0.0011 92 N12 2px 0.8815 -0.0534 0.5896 -0.1948 0.0354 0.1659 -0.0520 -0.6735 -0.0209 0.0360 93 N12 2py 0.0158 -0.0841 0.0224 -0.0040 0.0058 -0.0047 -0.0124 0.0182 -0.0165 0.0030 94 N12 2py -0.1158 0.4570 -0.0626 0.0047 0.0713 0.1215 0.0273 -0.1391 0.0419 0.0553 95 N12 2pz 0.2153 0.0798 -0.0259 0.0104 0.0133 -0.0175 0.0208 0.0129 -0.0963 0.0017 96 N12 2pz -0.6130 -0.3170 0.2221 -0.0608 0.0560 0.1755 -0.1746 -0.1848 0.5312 0.0356 97 N3 1s -0.0494 -0.0217 0.0169 -0.0381 -0.0351 0.0307 -0.0003 -0.1452 -0.0951 -0.0007 98 N3 2px -0.1036 0.1622 -0.0230 0.0037 -0.0174 0.0263 0.0020 0.0314 -0.0075 0.0009 99 N3 2px 0.1437 -0.5533 0.1931 -0.0660 -0.0292 0.0380 -0.0620 -0.2388 0.0059 -0.0404 100 N3 2pz -0.0639 0.0286 0.0145 -0.0204 -0.0097 0.0227 -0.0022 -0.0643 -0.0616 0.0006 101 N3 2pz 0.0234 -0.0119 -0.1595 0.1396 0.0800 -0.1767 0.0155 0.3833 0.3030 0.0132 102 N45 1s -0.0278 0.0718 -0.0905 -0.0405 0.0268 0.0002 0.0416 -0.1259 0.1789 0.0123 103 N45 2px -0.4747 0.0461 -0.1558 0.0068 -0.0076 -0.0245 0.0140 -0.1141 0.0270 0.0027 104 N45 2px 1.0346 -0.0393 0.7582 0.0261 -0.0103 0.0941 -0.1246 0.4849 -0.1383 0.0430 105 N45 2py -0.0109 -0.0077 0.0160 0.0013 0.0095 -0.0056 -0.0044 0.0025 0.0353 0.0032 106 N45 2py 0.0172 0.0510 0.0774 0.0586 -0.1018 0.0041 -0.0828 0.0305 -0.1431 0.0783 107 N45 2pz -0.3051 0.0233 0.0093 0.0196 0.0173 -0.0011 0.0191 0.0082 -0.0729 -0.0044 108 N45 2pz 0.7207 -0.0775 -0.1585 -0.1165 -0.0102 0.0281 0.0636 -0.0921 0.4861 -0.0192 109 N6 1s 0.0062 0.0299 0.1365 0.0536 0.0029 0.0346 -0.0062 0.1205 0.0695 0.0051 110 N6 2px -0.2110 0.0608 -0.0660 0.0045 -0.0034 -0.0224 0.0162 -0.0447 -0.0172 -0.0017 111 N6 2px 0.3840 -0.1833 0.4174 0.0722 0.0227 0.1242 -0.0331 0.2055 0.0378 -0.0458 112 N6 2pz 0.2813 -0.0776 -0.0308 -0.0222 0.0110 0.0140 0.0090 -0.0277 -0.0254 -0.0022 113 N6 2pz -0.6341 0.1925 0.2831 0.1580 -0.0260 -0.0155 0.0095 0.1978 0.1806 -0.0101 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.3695 0.0504 -0.0739 2 FE1 1s -1.4331 0.0616 -0.0952 3 FE1 1s 0.9387 -0.0589 0.0881 4 FE1 1s -1.0192 0.1522 -0.3925 5 FE1 1s 2.0136 3.6230 7.4098 6 FE1 1s -0.1430 0.0977 5.0741 7 FE1 2px -0.0059 -0.0040 -0.0037 8 FE1 2px -0.0049 -0.0036 -0.0030 9 FE1 2px 0.0044 0.0039 0.0026 10 FE1 2px -0.0157 -0.0046 -0.0345 11 FE1 2px -0.0135 -0.2269 0.0051 12 FE1 2pz -0.0067 -0.0402 -0.0008 13 FE1 2pz 0.0048 -0.0336 -0.0006 14 FE1 2pz -0.0335 0.0324 0.0016 15 FE1 2pz 0.4965 -0.0927 -0.1106 16 FE1 2pz -0.4545 -1.3507 -3.9470 17 FE1 3d0 0.0091 0.0002 0.0006 18 FE1 3d0 -0.0505 -0.0081 0.0011 19 FE1 3d0 -0.3769 0.1491 -0.2594 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0024 0.0025 -0.0009 22 FE1 3d1+ 0.0059 0.0520 0.0113 23 FE1 3d2+ 0.0001 0.0005 0.0007 24 FE1 3d2+ -0.0014 -0.0033 -0.0039 25 FE1 3d2+ 0.0019 -0.0190 0.0358 26 FE1 4f0 0.0010 -0.0011 -0.0001 27 FE1 4f1+ 0.0003 0.0004 -0.0003 28 FE1 4f2+ 0.0000 -0.0001 0.0001 29 FE1 4f3+ -0.0042 -0.0010 -0.0008 30 FE2 1s 1.0301 -0.0101 0.0238 31 FE2 1s 1.0815 -0.0085 0.0361 32 FE2 1s -0.7081 -0.0012 -0.0398 33 FE2 1s 0.8064 0.2165 0.4507 34 FE2 1s -1.8885 -1.6024 -7.7216 35 FE2 1s 0.0904 -2.0403 -4.7424 36 FE2 2px 0.0008 0.0042 -0.0030 37 FE2 2px 0.0007 0.0038 -0.0025 38 FE2 2px -0.0008 -0.0042 0.0019 39 FE2 2px -0.0026 0.0422 -0.0179 40 FE2 2px 0.0418 0.0917 0.0714 41 FE2 2pz -0.0087 0.0052 -0.0106 42 FE2 2pz -0.0011 0.0027 -0.0106 43 FE2 2pz -0.0181 0.0028 0.0158 44 FE2 2pz 0.3850 -0.1421 -0.1308 45 FE2 2pz -0.5832 -1.3441 -4.2676 46 FE2 3d0 -0.0106 0.0003 -0.0022 47 FE2 3d0 0.0658 -0.0121 0.0142 48 FE2 3d0 0.3240 0.2112 0.1031 49 FE2 3d1+ 0.0000 0.0008 0.0004 50 FE2 3d1+ -0.0002 -0.0036 -0.0023 51 FE2 3d1+ 0.0064 0.0378 0.0132 52 FE2 3d2+ 0.0002 0.0002 0.0006 53 FE2 3d2+ -0.0013 -0.0011 -0.0032 54 FE2 3d2+ 0.0161 0.0132 0.0266 55 FE2 4f0 0.0038 0.0001 -0.0002 56 FE2 4f1+ 0.0000 0.0001 -0.0002 57 FE2 4f2+ -0.0001 -0.0001 -0.0002 58 FE2 4f3+ 0.0015 -0.0009 0.0008 59 H1 1s -0.0002 0.0118 0.0017 60 H1 1s 0.0386 -0.1661 0.0385 61 H23 1s 0.0022 0.0217 0.0085 62 H23 1s 0.0293 -0.2726 -0.0237 63 O1 1s 0.0046 -0.0233 0.0015 64 O1 1s 0.0284 -0.0405 -0.0020 65 O1 2px 0.0018 0.0046 0.0016 66 O1 2px -0.0412 -0.0051 -0.0188 67 O1 2px -0.0579 0.4594 -0.1190 68 O1 2pz -0.0084 0.0018 -0.0022 69 O1 2pz 0.0965 -0.0134 0.0124 70 O1 2pz -0.3647 -0.0857 -0.5937 71 O1 3d0 -0.0045 -0.0007 0.0004 72 O1 3d1+ -0.0207 0.0024 0.0021 73 O1 3d2+ 0.0015 -0.0015 0.0015 74 O23 1s 0.0130 -0.0569 0.0201 75 O23 1s 0.0716 -0.1201 0.0572 76 O23 2px -0.0014 -0.0030 -0.0002 77 O23 2px 0.0376 -0.0048 0.0080 78 O23 2px 0.0043 -0.2630 0.0118 79 O23 2py -0.0021 -0.0073 -0.0011 80 O23 2py 0.0590 0.0083 0.0118 81 O23 2py 0.0182 -0.6157 -0.0144 82 O23 2pz -0.0166 0.0029 -0.0050 83 O23 2pz 0.1890 -0.0257 0.0295 84 O23 2pz -0.7720 -0.3786 -1.2408 85 O23 3d2- 0.0030 -0.0027 0.0035 86 O23 3d1- 0.0347 -0.0080 -0.0048 87 O23 3d0 -0.0089 0.0000 0.0001 88 O23 3d1+ 0.0198 -0.0032 -0.0018 89 O23 3d2+ -0.0010 0.0039 -0.0002 90 N12 1s -0.0387 -0.1064 0.0015 91 N12 2px -0.0060 -0.0249 0.0171 92 N12 2px -0.0388 0.1498 -0.1233 93 N12 2py -0.0059 -0.0386 0.0253 94 N12 2py -0.0787 0.2311 -0.1651 95 N12 2pz -0.0100 -0.0449 -0.0097 96 N12 2pz 0.0036 0.2108 0.1563 97 N3 1s -0.0190 -0.0487 -0.0075 98 N3 2px -0.0026 0.0141 -0.0104 99 N3 2px 0.0625 -0.0870 0.0872 100 N3 2pz -0.0086 -0.0254 -0.0069 101 N3 2pz 0.0107 0.0970 0.0918 102 N45 1s 0.0389 -0.0604 0.0299 103 N45 2px 0.0026 -0.0238 -0.0052 104 N45 2px 0.0347 0.1477 0.0279 105 N45 2py 0.0019 -0.0395 -0.0115 106 N45 2py 0.0791 0.2402 0.0708 107 N45 2pz -0.0101 0.0015 -0.0217 108 N45 2pz 0.0349 0.0553 0.2313 109 N6 1s 0.0169 -0.0336 0.0137 110 N6 2px -0.0012 0.0252 0.0083 111 N6 2px -0.0477 -0.1483 -0.0529 112 N6 2pz -0.0034 -0.0026 -0.0121 113 N6 2pz 0.0086 0.0359 0.1108 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9892 1.9879 1.9871 1.9851 1.9736 1.9707 1.9706 1.9659 1.0213 1 FE1 2py 0.0681 0.0290 -0.0079 0.0814 0.0000 -0.0087 0.0046 0.0143 0.0062 0.0003 2 FE1 2py 0.4475 0.1909 -0.0522 0.5413 0.0004 -0.0598 0.0317 0.0982 0.0426 0.0022 3 FE1 2py 0.2318 0.0980 -0.0088 0.3078 -0.0033 -0.0231 0.0152 0.0475 0.0161 -0.0014 4 FE1 2py 0.0264 -0.0158 0.0029 -0.0040 0.0348 0.0086 -0.0177 -0.0537 -0.0730 -0.0273 5 FE1 2py 0.1379 0.0857 -0.1170 -0.1858 -0.0523 -0.0105 0.0022 0.0018 0.0210 0.0160 6 FE1 3d2- 0.0085 0.0073 -0.0253 -0.0171 -0.0012 0.0204 0.0153 0.0513 0.0244 0.3469 7 FE1 3d2- 0.0186 0.0117 -0.0266 -0.0271 -0.0046 0.0195 0.0089 0.0296 0.0183 0.1128 8 FE1 3d2- 0.0414 -0.0058 -0.0583 -0.0489 0.0675 -0.0507 0.0026 0.0071 -0.0052 -0.0006 9 FE1 3d1- 0.0098 0.0140 -0.0343 -0.0256 -0.0022 -0.0342 0.0159 0.0505 0.0102 -0.5102 10 FE1 3d1- 0.0250 0.0204 -0.0391 -0.0400 -0.0052 -0.0246 0.0083 0.0253 0.0140 -0.1649 11 FE1 3d1- 0.1168 0.0770 -0.0941 -0.1625 -0.0635 -0.0002 0.0124 0.0359 0.0620 0.0489 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0018 -0.0005 0.0000 0.0001 13 FE1 4f2- 0.0012 0.0002 0.0005 -0.0003 0.0000 -0.0012 -0.0006 -0.0022 -0.0002 0.0000 14 FE1 4f1- -0.0027 -0.0015 0.0008 -0.0033 0.0001 0.0010 -0.0004 -0.0013 0.0011 0.0004 15 FE2 2py 0.0202 -0.0850 -0.0333 0.0105 -0.0617 -0.0069 -0.0001 0.0005 -0.0160 -0.0006 16 FE2 2py 0.1330 -0.5624 -0.2213 0.0699 -0.4149 -0.0479 -0.0010 0.0032 -0.1118 -0.0046 17 FE2 2py 0.0669 -0.2849 -0.1013 0.0366 -0.2203 -0.0151 0.0008 0.0025 -0.0383 0.0058 18 FE2 2py 0.0440 -0.0256 -0.0228 -0.0414 0.0580 0.0338 0.0037 0.0314 0.1465 0.0205 19 FE2 2py -0.0004 -0.1170 -0.0446 0.0445 0.2408 -0.0302 -0.0097 -0.0246 -0.0121 -0.0301 20 FE2 3d2- 0.0017 -0.0130 -0.0158 0.0071 0.0417 0.0390 -0.0025 0.0054 -0.0884 -0.0889 21 FE2 3d2- -0.0003 -0.0173 -0.0142 0.0092 0.0456 0.0277 -0.0020 0.0013 -0.0559 -0.0291 22 FE2 3d2- 0.0622 0.0007 -0.0650 -0.0696 0.0459 0.0115 -0.0015 0.0124 -0.0269 -0.0014 23 FE2 3d1- 0.0028 0.0203 0.0319 -0.0076 -0.0659 0.0517 -0.0015 -0.0105 0.1012 -0.6425 24 FE2 3d1- 0.0014 0.0288 0.0306 -0.0094 -0.0759 0.0342 0.0010 -0.0014 0.0597 -0.1384 25 FE2 3d1- 0.0329 0.0958 0.0061 -0.0742 -0.1798 0.0515 0.0034 0.0353 0.0801 0.0704 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0016 -0.0004 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0011 -0.0001 0.0001 -0.0011 0.0014 0.0002 0.0009 -0.0019 0.0000 28 FE2 4f1- 0.0005 -0.0006 0.0003 0.0000 0.0002 0.0007 -0.0004 -0.0014 0.0004 0.0008 29 H23 1s -0.0455 0.0294 -0.1445 0.0459 0.0025 0.0837 -0.0775 -0.2741 0.1424 0.0048 30 H23 1s -0.0828 0.0163 0.0777 0.0958 -0.1113 0.0403 -0.0342 -0.1063 0.0606 0.0117 31 O1 2py 0.0278 -0.0148 0.0034 -0.0053 0.0092 0.4554 0.3701 0.0265 -0.0623 -0.0070 32 O1 2py 0.0118 -0.0138 0.0120 0.0094 0.0018 0.3776 0.3137 0.0228 -0.0572 -0.0116 33 O1 2py -0.0823 0.0121 0.0982 0.0898 -0.1069 0.0946 0.0891 0.0047 -0.0120 0.0010 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0002 -0.0001 0.0011 0.0039 0.0007 -0.0010 -0.0011 35 O1 3d1- 0.0003 0.0008 0.0001 -0.0001 -0.0005 -0.0018 -0.0016 -0.0001 0.0004 0.0011 36 O23 1s 0.2791 -0.1562 0.5124 -0.1578 0.0280 -0.0217 -0.0224 -0.0817 0.0562 0.0170 37 O23 1s -0.3988 0.2011 -0.5338 0.2544 -0.1132 0.0859 0.0444 0.1725 -0.0856 -0.0154 38 O23 2px -0.0372 0.0165 0.0299 -0.0116 -0.0122 -0.4636 0.6529 0.0070 -0.1293 -0.0094 39 O23 2px -0.0425 0.0220 0.0204 -0.0008 -0.0276 -0.3799 0.5469 0.0066 -0.1048 -0.0006 40 O23 2px 0.0151 0.0074 -0.0060 -0.0254 0.0026 -0.0911 0.1411 -0.0184 -0.0230 0.0076 41 O23 2py -0.0119 0.0014 0.0510 -0.0284 -0.0038 0.0685 -0.1870 0.6696 -0.2832 -0.0289 42 O23 2py -0.0521 0.0148 0.0568 0.0185 -0.0492 0.0604 -0.1591 0.5629 -0.2416 -0.0236 43 O23 2py -0.1361 0.0232 0.1785 0.1381 -0.1870 0.0304 -0.0544 0.1253 -0.0489 0.0150 44 O23 2pz -0.0514 -0.0685 -0.0436 0.0086 0.0271 -0.0342 0.1271 0.3558 0.6973 0.0647 45 O23 2pz -0.0539 -0.0898 -0.0293 0.0332 0.0706 -0.0419 0.1039 0.2828 0.5611 0.0526 46 O23 2pz 0.1095 0.1343 -0.0720 -0.1816 -0.2112 0.0451 0.0357 0.1037 0.1332 0.0647 47 O23 3d2- -0.0099 0.0053 -0.0170 0.0061 -0.0012 0.0069 -0.0077 -0.0119 0.0067 -0.0012 48 O23 3d1- -0.0023 -0.0047 0.0008 0.0022 0.0037 -0.0006 0.0008 -0.0037 0.0006 -0.0025 49 O23 3d0 0.0011 0.0001 0.0080 -0.0023 -0.0017 -0.0022 0.0030 0.0124 -0.0121 0.0009 50 O23 3d1+ -0.0019 -0.0037 -0.0001 0.0014 0.0028 0.0020 -0.0030 0.0003 0.0010 -0.0026 51 O23 3d2+ 0.0046 -0.0026 0.0100 -0.0037 0.0005 -0.0033 -0.0027 0.0118 -0.0050 -0.0006 52 N12 1s 0.0733 0.0350 -0.0652 -0.0927 -0.0059 -0.0109 0.0021 0.0054 0.0081 0.0059 53 N12 2px -0.1828 -0.0858 0.1629 0.2354 0.0120 0.0275 -0.0019 -0.0114 -0.0170 -0.0120 54 N12 2px -0.1847 -0.0855 0.1707 0.2393 0.0030 0.0348 -0.0107 -0.0143 -0.0173 -0.0255 55 N12 2py -0.3113 -0.1461 0.2790 0.4018 0.0204 0.0457 -0.0105 -0.0224 -0.0345 -0.0299 56 N12 2py -0.3958 -0.1851 0.3464 0.5076 0.0282 0.0526 -0.0065 -0.0210 -0.0397 -0.0561 57 N12 2pz -0.2603 -0.1217 0.2319 0.3349 0.0168 0.0325 -0.0068 -0.0176 -0.0243 -0.0274 58 N12 2pz -0.3090 -0.1504 0.2728 0.4015 0.0356 0.0418 -0.0109 -0.0272 -0.0543 -0.0494 59 N3 2py 0.0024 0.0011 -0.0013 -0.0027 -0.0002 -0.0008 0.0007 -0.0024 -0.0025 -0.0044 60 N3 2py -0.0382 -0.0197 0.0249 0.0471 0.0131 -0.0030 -0.0012 0.0054 -0.0033 -0.0056 61 N45 1s 0.0120 -0.0552 -0.0335 0.0072 0.1202 -0.0119 -0.0015 -0.0046 -0.0149 -0.0150 62 N45 2px -0.0311 0.1356 0.0831 -0.0156 -0.3031 0.0289 0.0052 0.0085 0.0306 0.0401 63 N45 2px -0.0461 0.1250 0.0944 0.0047 -0.2899 0.0155 0.0066 0.0063 0.0371 0.0454 64 N45 2py -0.0531 0.2314 0.1419 -0.0270 -0.5185 0.0470 0.0047 0.0186 0.0608 0.0731 65 N45 2py -0.0697 0.3009 0.1772 -0.0354 -0.6618 0.0557 0.0053 0.0257 0.0620 0.1097 66 N45 2pz 0.0441 -0.1903 -0.1164 0.0217 0.4246 -0.0329 -0.0040 -0.0116 -0.0451 -0.0607 67 N45 2pz 0.0269 -0.2105 -0.1098 0.0489 0.4605 -0.0690 -0.0065 -0.0362 -0.0727 -0.0886 68 N6 2py 0.0004 -0.0021 -0.0012 0.0001 0.0040 -0.0016 0.0017 0.0007 0.0036 0.0016 69 N6 2py 0.0059 0.0374 0.0046 -0.0207 -0.0705 0.0139 0.0013 0.0057 -0.0032 0.0145 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0107 0.9945 0.9838 0.0217 0.0193 0.0183 0.0136 0.0092 0.0070 0.0063 1 FE1 2py 0.0009 -0.0017 0.0008 0.0070 0.0092 0.0171 -0.0001 0.0379 0.0036 0.0318 2 FE1 2py 0.0069 -0.0126 0.0059 0.0566 0.0758 0.1409 -0.0009 0.3362 0.0322 0.2969 3 FE1 2py -0.0049 0.0018 -0.0018 -0.0191 -0.0027 -0.0334 0.0008 -0.1976 -0.0302 -0.2338 4 FE1 2py -0.0036 0.0447 0.0114 0.0116 -0.2177 -0.3611 0.0046 -0.4208 0.0601 -0.6063 5 FE1 2py 0.0335 -0.0462 0.0161 0.0170 0.0343 0.0257 0.0026 -0.0590 0.1537 0.0977 6 FE1 3d2- -0.5194 0.5203 0.3473 0.0876 -0.0046 -0.0089 -0.0035 -0.1769 -0.1930 0.3748 7 FE1 3d2- -0.1555 0.1509 0.1068 -0.0646 -0.0236 -0.0075 0.0028 0.2350 0.2506 -0.7396 8 FE1 3d2- 0.0491 -0.0173 0.0371 0.0722 0.0359 0.0546 -0.0054 0.0825 0.1322 0.0256 9 FE1 3d1- -0.3599 0.3603 -0.5121 -0.0599 0.0511 -0.0241 0.0028 -0.0847 0.4346 0.2609 10 FE1 3d1- -0.1109 0.1064 -0.1642 0.0256 -0.0770 0.0095 -0.0035 0.1274 -0.7954 -0.5917 11 FE1 3d1- 0.0492 -0.0945 0.0029 -0.0516 0.1357 0.1910 -0.0002 0.0864 -0.0725 0.2890 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0002 0.0109 0.0000 -0.0002 0.0002 13 FE1 4f2- -0.0004 0.0002 0.0000 0.0049 0.0012 0.0024 0.0000 -0.0042 0.0038 0.0001 14 FE1 4f1- 0.0000 -0.0003 0.0002 -0.0029 0.0033 0.0060 0.0002 -0.0017 0.0121 0.0056 15 FE2 2py 0.0003 0.0007 0.0015 0.0185 -0.0061 -0.0190 0.0001 0.0281 0.0223 -0.0122 16 FE2 2py 0.0020 0.0050 0.0113 0.1482 -0.0491 -0.1547 0.0011 0.2440 0.2004 -0.1117 17 FE2 2py -0.0051 -0.0023 -0.0044 -0.0391 0.0156 0.0393 0.0014 -0.1497 -0.1455 0.0831 18 FE2 2py 0.0156 -0.0427 -0.0235 -0.3760 0.1402 0.5065 -0.0274 -0.3398 -0.3888 0.3686 19 FE2 2py 0.0224 0.0369 0.0284 0.0590 -0.0261 0.0129 -0.0096 -0.1001 0.0089 -0.0160 20 FE2 3d2- -0.6397 -0.6369 0.0857 0.0577 0.0279 0.1072 0.0010 -0.1247 0.0328 -0.1891 21 FE2 3d2- -0.1400 -0.1321 0.0256 -0.0557 -0.0267 -0.1057 -0.0010 0.1907 -0.0837 0.3392 22 FE2 3d2- 0.0463 -0.0042 0.0228 -0.0483 -0.0078 -0.1260 -0.0127 0.1105 0.0920 0.1223 23 FE2 3d1- 0.0904 0.0895 0.6362 0.0776 -0.0117 -0.0035 -0.0030 0.1077 -0.1882 0.0620 24 FE2 3d1- 0.0130 0.0101 0.1301 -0.0609 0.0147 0.0055 0.0051 -0.1804 0.3559 -0.1445 25 FE2 3d1- -0.0132 -0.0776 -0.0610 -0.2445 0.0758 0.1901 -0.0232 -0.0071 -0.0869 0.2507 26 FE2 4f3- -0.0001 -0.0001 -0.0001 0.0001 0.0000 0.0001 0.0090 0.0000 -0.0001 0.0000 27 FE2 4f2- 0.0010 0.0008 0.0001 -0.0039 -0.0002 -0.0037 0.0001 0.0090 -0.0002 0.0050 28 FE2 4f1- -0.0002 0.0000 -0.0005 -0.0009 -0.0019 -0.0035 0.0002 -0.0074 0.0129 0.0026 29 H23 1s -0.0384 0.0133 -0.0415 -0.0395 -0.5201 0.2429 -0.0058 0.1763 -0.1017 0.0213 30 H23 1s -0.0779 0.0240 -0.0652 -0.0982 -0.6490 0.2808 -0.0152 0.1445 -0.0534 -0.0108 31 O1 2py 0.0463 0.0156 -0.0649 0.6208 -0.0366 0.2501 -0.5505 -0.1996 0.0481 -0.0229 32 O1 2py 0.0381 0.0151 -0.0622 -0.3593 0.0343 -0.1802 0.5197 0.2467 -0.1463 0.0555 33 O1 2py -0.0412 0.0107 -0.0428 -0.1724 0.0175 -0.0912 0.3466 0.1915 -0.1718 -0.0293 34 O1 3d2- 0.0009 -0.0002 -0.0014 0.0122 0.0079 -0.0033 0.0422 0.0586 -0.1154 0.0261 35 O1 3d1- -0.0006 0.0007 0.0008 0.0119 -0.0047 -0.0067 -0.0053 -0.0025 0.0761 -0.1488 36 O23 1s -0.0858 0.0255 -0.0593 0.1935 -0.3339 0.1500 -0.0014 1.1122 -0.0445 0.0695 37 O23 1s 0.1373 -0.0537 0.0743 -0.1440 0.2585 -0.0616 -0.0065 0.2417 0.1190 0.1779 38 O23 2px 0.0077 -0.0242 0.1030 -0.7345 -0.4776 -0.0077 -0.9121 -0.0010 0.1060 0.0742 39 O23 2px 0.0200 -0.0309 0.1011 0.3609 0.0747 0.1388 0.8516 -0.0903 0.0981 0.0154 40 O23 2px 0.0337 -0.0127 0.0331 0.2011 -0.0148 0.0639 0.5509 0.0181 0.0985 0.0253 41 O23 2py 0.1074 -0.0096 0.0474 0.0207 -0.9181 0.4982 0.5260 -0.4179 0.2539 0.0991 42 O23 2py 0.1122 -0.0215 0.0497 -0.1245 0.2085 -0.1321 -0.5003 0.3566 -0.0882 0.1143 43 O23 2py -0.0254 -0.0044 -0.0293 -0.0599 0.0355 -0.0748 -0.3350 0.4443 -0.1767 -0.0015 44 O23 2pz -0.0141 -0.1712 -0.0690 0.3182 -0.5070 -1.0191 -0.0103 -0.1520 -0.0643 0.2643 45 O23 2pz 0.0031 -0.1555 -0.0516 -0.0939 0.2970 0.5417 0.0132 0.1293 0.1510 -0.0714 46 O23 2pz 0.0270 -0.1178 -0.0239 -0.1907 0.2460 0.2319 0.0158 0.1761 0.1901 -0.0267 47 O23 3d2- -0.0035 0.0025 -0.0042 0.0028 -0.0537 0.0221 -0.0438 0.1254 -0.1828 -0.0188 48 O23 3d1- -0.0039 0.0060 0.0002 0.0046 -0.0135 -0.0118 0.0053 -0.0266 -0.0002 -0.1213 49 O23 3d0 0.0015 0.0003 0.0044 -0.0039 0.0318 -0.0457 0.0001 0.1005 0.2170 0.0313 50 O23 3d1+ -0.0015 0.0025 -0.0009 -0.0125 -0.0014 0.0019 -0.0113 -0.0127 -0.0887 0.1027 51 O23 3d2+ 0.0031 -0.0016 0.0009 0.0117 0.0421 -0.0174 -0.0697 -0.0015 -0.0271 0.0393 52 N12 1s 0.0114 -0.0151 0.0062 0.0146 0.0064 0.0234 -0.0002 0.0375 0.0088 0.0256 53 N12 2px -0.0379 0.0453 -0.0137 -0.0343 -0.0161 -0.0473 0.0103 -0.0523 -0.0169 -0.1197 54 N12 2px -0.0639 0.0641 -0.0366 -0.0355 -0.0531 -0.0509 -0.0178 -0.0280 -0.1743 -0.2353 55 N12 2py -0.0629 0.0769 -0.0314 -0.0511 -0.0401 -0.0983 -0.0050 -0.1197 -0.0834 -0.1944 56 N12 2py -0.1231 0.1422 -0.0570 -0.0364 -0.0821 -0.0893 0.0100 0.0843 -0.2366 -0.4843 57 N12 2pz -0.0512 0.0610 -0.0286 -0.0309 -0.0262 -0.0624 0.0004 -0.0953 -0.0811 -0.1454 58 N12 2pz -0.0982 0.1237 -0.0391 -0.0250 -0.1065 -0.1389 0.0001 0.0166 -0.1515 -0.4588 59 N3 2py 0.0013 -0.0008 -0.0037 0.0042 -0.0059 -0.0079 0.0054 -0.0144 -0.0250 0.0065 60 N3 2py -0.0063 0.0149 0.0031 0.0082 0.0077 0.0017 -0.0105 0.0670 0.0322 -0.0358 61 N45 1s 0.0109 0.0135 0.0168 0.0325 -0.0128 -0.0219 0.0003 0.0291 0.0582 -0.0326 62 N45 2px -0.0349 -0.0383 -0.0446 -0.0679 0.0208 0.0366 0.0087 -0.0384 -0.1239 0.0881 63 N45 2px -0.0464 -0.0362 -0.0551 -0.0128 0.0146 0.0747 0.0096 -0.0147 -0.0832 -0.0068 64 N45 2py -0.0560 -0.0647 -0.0801 -0.1190 0.0466 0.0919 -0.0066 -0.0813 -0.2263 0.1390 65 N45 2py -0.0869 -0.1005 -0.1169 -0.0833 0.0210 0.0561 -0.0095 0.1108 -0.0955 0.1117 66 N45 2pz 0.0450 0.0498 0.0647 0.0761 -0.0309 -0.0660 0.0009 0.0687 0.1794 -0.1024 67 N45 2pz 0.0599 0.0891 0.0912 0.1968 -0.0519 -0.1043 0.0139 -0.0634 0.1169 -0.1882 68 N6 2py 0.0023 0.0010 -0.0013 -0.0001 0.0050 0.0140 0.0052 -0.0078 -0.0062 -0.0068 69 N6 2py -0.0028 -0.0179 -0.0097 -0.0301 -0.0026 -0.0384 -0.0013 0.0679 0.0216 0.0635 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0055 0.0047 0.0039 0.0038 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0377 0.0178 -0.0409 0.0313 0.0042 -0.0130 -0.0005 -0.0015 0.0000 -0.0302 2 FE1 2py 0.3541 0.1656 -0.3978 0.3121 0.0404 -0.1283 -0.0045 -0.0063 0.0014 -0.3324 3 FE1 2py -0.3095 -0.1568 0.3914 -0.3546 -0.0459 0.1564 0.0076 0.0271 0.0005 0.4047 4 FE1 2py -0.3727 -0.3283 0.4562 0.2781 0.5820 0.2329 0.0152 0.1404 0.0184 -0.4476 5 FE1 2py -0.1351 -0.1926 0.0984 0.0953 -0.2841 -0.0515 -0.0044 -0.0270 -0.0028 -0.0055 6 FE1 3d2- 0.0995 -0.2653 0.0378 -0.0482 0.0313 -0.0291 -0.0004 0.0065 0.0002 -0.1620 7 FE1 3d2- -0.1342 0.5941 -0.0436 0.0599 0.0228 0.0322 -0.0026 -0.0450 -0.0042 0.3951 8 FE1 3d2- 0.0063 0.0810 -0.0795 -0.0851 0.0006 -0.0335 -0.0074 -0.0381 -0.0044 -0.2715 9 FE1 3d1- -0.1851 -0.0026 -0.1557 0.0452 0.0679 0.0335 0.0043 0.0311 0.0032 0.0853 10 FE1 3d1- 0.3941 0.1331 0.3303 -0.1762 0.0023 -0.1350 -0.0159 -0.1223 -0.0136 -0.1890 11 FE1 3d1- 0.0317 0.0051 -0.0254 -0.2248 -0.1534 -0.0579 0.0152 0.1239 0.0112 0.3480 12 FE1 4f3- -0.0003 -0.0001 0.0005 0.0005 -0.0010 -0.0004 0.0490 -0.0002 -0.0565 0.0002 13 FE1 4f2- -0.0060 0.0097 0.0080 -0.0372 0.0099 -0.0155 -0.0034 -0.0310 -0.0036 0.0633 14 FE1 4f1- 0.0213 0.0038 0.0314 -0.0651 -0.0130 -0.0404 -0.0070 -0.0533 -0.0059 -0.0734 15 FE2 2py 0.0032 -0.0496 0.0176 0.0224 0.0123 0.0158 -0.0012 -0.0123 -0.0011 0.0139 16 FE2 2py 0.0301 -0.4613 0.1639 0.2167 0.1197 0.1628 -0.0116 -0.1204 -0.0105 0.1506 17 FE2 2py -0.0285 0.3965 -0.1623 -0.2403 -0.1242 -0.1882 0.0142 0.1468 0.0128 -0.1793 18 FE2 2py 0.0337 0.6801 -0.2136 0.1595 -0.1640 -0.4492 0.0412 0.3715 0.0326 0.3639 19 FE2 2py 0.1675 0.1853 -0.1211 -0.0124 0.0053 0.3321 -0.0145 -0.1583 -0.0111 -0.0711 20 FE2 3d2- 0.0563 -0.1851 -0.3141 -0.0747 0.0559 0.0372 -0.0004 -0.0147 -0.0008 0.1333 21 FE2 3d2- -0.1996 0.3665 0.6533 0.1447 -0.0986 -0.1982 -0.0001 0.0372 0.0009 -0.3062 22 FE2 3d2- 0.0439 -0.0327 0.1646 -0.0136 -0.0098 0.0238 -0.0052 -0.0554 -0.0055 0.2224 23 FE2 3d1- -0.3930 0.0608 -0.1394 -0.0385 0.0590 -0.0611 -0.0016 -0.0104 -0.0012 0.0741 24 FE2 3d1- 0.8578 -0.1397 0.1974 0.0977 -0.1662 0.3265 0.0067 0.0296 0.0060 -0.1697 25 FE2 3d1- 0.0014 0.1522 0.1036 0.2097 -0.0876 -0.1643 0.0005 -0.0070 -0.0010 0.3288 26 FE2 4f3- -0.0004 -0.0003 0.0003 0.0003 0.0000 0.0002 -0.0311 0.0071 -0.0339 0.0010 27 FE2 4f2- -0.0037 -0.0097 -0.0015 0.0258 0.0017 0.0330 0.0029 0.0203 0.0030 0.0408 28 FE2 4f1- -0.0017 0.0156 -0.0085 -0.0339 0.0076 -0.0186 -0.0033 -0.0258 -0.0031 -0.0029 29 H23 1s -0.0290 -0.1768 -0.1067 0.3798 0.0116 0.0842 0.0043 0.0312 0.0021 0.0380 30 H23 1s -0.0166 -0.1318 -0.0342 0.2321 0.0720 0.0011 0.0114 0.0843 0.0077 0.0302 31 O1 2py -0.0350 0.1503 0.1155 0.0634 -0.0058 -0.0343 -0.0153 -0.0619 0.0749 0.0039 32 O1 2py 0.0756 -0.2703 -0.1993 -0.1757 0.0031 0.0539 0.0254 0.1071 -0.1338 -0.0135 33 O1 2py 0.0420 -0.1642 -0.1187 -0.1047 0.1045 -0.1167 -0.0172 -0.0228 0.1722 0.0619 34 O1 3d2- 0.0354 -0.1698 -0.1658 -0.2607 0.0775 -0.1635 -0.0505 -0.3140 0.5327 0.1290 35 O1 3d1- -0.1318 -0.0458 -0.1874 -0.0219 -0.0238 -0.1234 0.5704 -0.0289 0.0217 -0.6801 36 O23 1s -0.0876 0.0293 0.0870 -0.4615 -0.4963 0.5610 0.0711 0.5338 0.0643 -0.0476 37 O23 1s -0.0989 -0.0871 0.0983 -0.1178 -0.4143 0.6683 0.0923 0.7019 0.0854 -0.1291 38 O23 2px 0.0563 -0.1537 -0.0910 -0.1922 0.0483 -0.0440 -0.0198 -0.0475 0.1357 -0.0178 39 O23 2px -0.0572 0.0750 0.0793 0.5561 -0.0684 0.1914 0.0418 0.1445 -0.2344 0.0347 40 O23 2px -0.0408 0.0576 0.0755 0.1171 0.0171 -0.0049 -0.0188 0.0490 0.3098 -0.0033 41 O23 2py 0.0204 0.0617 0.0793 -0.1854 0.0708 -0.1488 -0.0121 -0.1624 -0.1019 -0.0214 42 O23 2py 0.0640 -0.4493 -0.2691 0.5804 -0.1113 0.4402 0.0361 0.3888 0.1917 0.0306 43 O23 2py -0.0021 -0.2116 -0.1088 -0.0044 0.2380 -0.2017 0.0280 0.1241 -0.1706 0.1127 44 O23 2pz -0.0138 0.2702 -0.3136 0.0215 0.0490 0.0433 0.0062 0.0341 0.0041 0.0998 45 O23 2pz -0.3551 -0.5870 0.5409 0.0069 0.0160 -0.0791 -0.0107 -0.0392 -0.0052 -0.3561 46 O23 2pz -0.4949 -0.8803 0.7824 0.0780 0.0551 0.0968 0.0010 0.0027 0.0013 0.2298 47 O23 3d2- -0.0346 -0.1548 -0.1585 0.6076 0.1318 -0.1742 -0.0450 -0.4973 -0.6192 0.1103 48 O23 3d1- 0.2981 0.3053 -0.4469 -0.0036 -0.2207 -0.2430 -0.5637 0.1194 -0.0169 -0.2219 49 O23 3d0 0.0202 0.1903 0.2004 -0.2497 0.0289 -0.3559 -0.1151 -0.9704 -0.1040 -0.1115 50 O23 3d1+ 0.3236 0.2290 -0.0384 0.0276 -0.0991 -0.0176 0.9843 -0.1304 0.0261 0.6508 51 O23 3d2+ 0.0595 -0.1096 -0.1028 -0.6507 0.0122 -0.0629 0.0415 0.1146 -0.9731 0.0794 52 N12 1s 0.0516 0.0485 0.0046 -0.0107 0.2404 0.0191 0.0027 0.0210 0.0021 -0.0074 53 N12 2px -0.0970 -0.0493 0.0075 0.0254 -0.3802 -0.0282 -0.0048 -0.0505 -0.0058 0.0357 54 N12 2px 0.0874 0.1645 0.1208 -0.0544 0.6489 0.0549 0.1014 0.1382 -0.0313 0.0443 55 N12 2py -0.1415 -0.1107 0.0306 0.0413 -0.6700 -0.0539 -0.0118 -0.0903 -0.0086 0.0175 56 N12 2py 0.1738 0.2915 0.2270 -0.1200 1.1668 0.0883 -0.0297 0.1534 0.0417 -0.0893 57 N12 2pz -0.1037 -0.0983 0.0430 0.0212 -0.5511 -0.0499 -0.0091 -0.0717 -0.0072 0.0048 58 N12 2pz 0.1245 0.2399 0.1716 -0.0407 0.9850 0.0773 0.0065 0.0612 0.0071 -0.2350 59 N3 2py 0.0123 -0.0111 0.0072 0.0005 -0.0046 -0.0022 0.0005 -0.0016 -0.0004 -0.0204 60 N3 2py 0.0086 0.0048 0.0089 -0.0088 0.0238 -0.0028 0.0413 -0.0522 -0.0314 -0.0832 61 N45 1s 0.0278 -0.0720 0.0344 0.0279 0.0048 -0.2245 0.0084 0.0930 0.0064 0.0424 62 N45 2px -0.0803 0.1654 -0.0220 -0.0283 -0.0141 0.3159 -0.0146 -0.1462 -0.0107 -0.0784 63 N45 2px -0.1701 0.0141 0.0397 0.0277 0.0353 -0.6497 -0.0281 0.3684 -0.0195 0.0310 64 N45 2py -0.1736 0.2688 -0.0869 -0.0600 -0.0168 0.5525 -0.0241 -0.2576 -0.0188 -0.1069 65 N45 2py -0.2724 0.0338 0.1748 0.0755 0.0393 -1.2507 0.0875 0.5542 0.0671 0.2361 66 N45 2pz 0.1498 -0.2213 0.0946 0.0599 0.0069 -0.4648 0.0206 0.2169 0.0158 0.0817 67 N45 2pz 0.2213 -0.1017 -0.1729 -0.1223 0.0108 0.9467 -0.0349 -0.3821 -0.0264 -0.3264 68 N6 2py -0.0172 -0.0081 -0.0251 -0.0056 0.0041 0.0070 -0.0007 -0.0041 -0.0002 0.0137 69 N6 2py 0.0101 0.0118 0.0489 0.0127 -0.0100 -0.0417 -0.0399 -0.0302 -0.0310 0.0878 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0170 -0.0473 -0.0469 0.0273 -0.0017 0.0042 -0.0005 -0.0013 0.0281 0.0116 2 FE1 2py 0.1853 -0.5361 -0.5679 0.3294 -0.0141 0.0524 -0.0059 -0.0159 0.3449 0.1668 3 FE1 2py -0.2381 0.6675 0.7220 -0.4417 0.0293 -0.0700 0.0081 0.0216 -0.4792 -0.3286 4 FE1 2py 0.1508 -0.0262 -0.4662 0.2049 -0.3239 0.1035 -0.0147 -0.0164 0.5734 1.4884 5 FE1 2py 0.0931 -0.0112 -0.0832 -0.0041 -0.0451 -0.0049 -0.0035 0.0032 0.0056 0.0882 6 FE1 3d2- 0.1433 0.1035 0.0642 -0.0029 0.0052 0.0010 0.0004 0.0032 -0.0638 0.1153 7 FE1 3d2- -0.3569 -0.3483 -0.1997 0.0508 0.0137 -0.0081 -0.0007 -0.0092 0.1770 -0.4757 8 FE1 3d2- 0.1866 0.1688 0.0360 -0.0497 0.1026 -0.0141 0.0063 0.0039 -0.1815 0.0328 9 FE1 3d1- -0.0869 0.0264 0.0453 -0.0317 -0.0111 0.0071 -0.0009 -0.0003 0.0207 0.1698 10 FE1 3d1- 0.2089 -0.1931 -0.1577 0.1422 0.0663 -0.0257 0.0036 -0.0005 -0.0498 -0.6979 11 FE1 3d1- -0.1286 -0.1898 0.0278 -0.0266 0.1138 0.0075 -0.0021 0.0023 -0.0128 0.4313 12 FE1 4f3- 0.0003 -0.0069 -0.0002 -0.0031 0.0107 0.0037 0.0771 0.9922 0.0408 -0.0001 13 FE1 4f2- -0.0988 -0.2209 -0.2520 0.1483 0.3407 -0.0668 0.0129 0.0285 -0.8286 0.1082 14 FE1 4f1- 0.1235 -0.7041 0.3901 -0.5460 -0.0548 0.0114 -0.0020 -0.0040 -0.0445 0.0212 15 FE2 2py 0.0184 -0.0241 0.0446 0.0554 0.0358 -0.0056 0.0008 -0.0010 0.0126 -0.0162 16 FE2 2py 0.2009 -0.2690 0.5204 0.6503 0.4221 -0.0664 0.0102 -0.0115 0.1555 -0.2456 17 FE2 2py -0.2495 0.3313 -0.6352 -0.7968 -0.5604 0.0866 -0.0132 0.0150 -0.1972 0.4272 18 FE2 2py 0.1906 -0.0456 0.3756 0.1972 0.6371 -0.0711 0.0125 -0.0080 -0.0009 -1.3132 19 FE2 2py 0.0636 -0.0024 0.0800 0.0072 0.0190 -0.0003 0.0026 -0.0022 -0.0347 -0.0477 20 FE2 3d2- 0.2299 0.0301 -0.0819 -0.0642 -0.0439 0.0391 -0.0032 0.0026 -0.0403 -0.0833 21 FE2 3d2- -0.5368 -0.1147 0.2239 0.2150 0.1195 -0.1061 0.0093 -0.0085 0.1232 0.2903 22 FE2 3d2- 0.2690 0.0445 -0.1124 -0.0329 -0.1259 0.0861 -0.0120 0.0093 0.0005 0.2675 23 FE2 3d1- 0.1298 -0.0402 0.0529 0.0737 0.0053 0.0130 -0.0006 -0.0006 0.0105 0.1497 24 FE2 3d1- -0.3062 0.1664 -0.1649 -0.2810 -0.0226 -0.0248 0.0008 0.0033 -0.0622 -0.5494 25 FE2 3d1- 0.2275 -0.0418 0.0233 -0.0473 0.1489 0.0243 -0.0037 0.0049 -0.0604 0.1615 26 FE2 4f3- 0.0014 -0.0007 0.0002 0.0019 0.0088 -0.0807 -0.9919 0.0770 -0.0023 -0.0003 27 FE2 4f2- 0.1082 0.0941 -0.1647 -0.3290 0.5746 -0.6499 0.0555 -0.0187 0.2456 0.0781 28 FE2 4f1- 0.0351 -0.0813 0.0553 0.2303 -0.5915 -0.7374 0.0564 0.0107 -0.1373 -0.0536 29 H23 1s -0.1434 0.0435 0.0450 -0.1198 -0.0337 -0.0078 0.0002 0.0032 -0.0653 0.0844 30 H23 1s -0.0816 0.1696 -0.1096 0.0594 0.1218 0.0820 -0.0055 -0.0057 0.1932 -0.3478 31 O1 2py -0.0938 -0.0294 -0.0085 0.0378 0.0361 -0.0085 -0.0070 0.0083 0.0582 0.0043 32 O1 2py 0.1887 0.0545 0.0326 -0.0847 -0.0814 0.0099 0.0094 -0.0066 -0.1401 -0.0236 33 O1 2py -0.2886 -0.0693 0.0370 0.0014 -0.0131 -0.0116 0.0190 -0.0385 -0.0157 -0.1024 34 O1 3d2- -0.5555 -0.0674 -0.0140 0.0041 0.0460 -0.0464 -0.0157 0.0309 0.1864 0.0005 35 O1 3d1- -0.1068 0.0997 0.1488 0.0137 0.1148 -0.0533 -0.0185 -0.0253 -0.0863 -0.1507 36 O23 1s 0.3412 0.6042 0.0293 -0.5000 -0.1712 0.0368 -0.0054 0.0131 -0.1910 0.1811 37 O23 1s 0.5700 0.8076 0.0576 -0.5780 -0.1848 0.0386 -0.0076 0.0094 -0.0753 0.4467 38 O23 2px 0.1016 -0.0587 0.0085 0.0552 -0.0121 -0.0007 -0.0124 0.0198 -0.0247 0.0590 39 O23 2px -0.2334 0.2628 -0.0213 -0.1879 0.0292 0.0254 0.0130 -0.0240 0.0814 -0.0147 40 O23 2px 0.1561 0.1715 -0.0456 -0.0849 -0.0136 0.0425 0.0276 -0.0576 -0.0484 0.1748 41 O23 2py -0.0105 -0.1598 0.0022 0.1740 0.0567 -0.0143 0.0090 -0.0149 0.0712 0.1012 42 O23 2py -0.0268 0.5638 0.0180 -0.5012 -0.1232 0.0592 -0.0158 0.0231 -0.1360 -0.0526 43 O23 2py -0.3166 0.1574 0.0189 -0.1324 -0.0298 0.0403 -0.0188 0.0457 -0.1100 0.0569 44 O23 2pz 0.0297 -0.0448 -0.0980 -0.1010 0.0562 0.0132 -0.0013 0.0021 -0.0490 -0.3297 45 O23 2pz -0.0428 0.1651 0.2477 0.2414 -0.2647 0.0074 -0.0013 -0.0061 0.1943 1.4730 46 O23 2pz 0.0308 -0.1332 -0.4322 -0.0481 -0.2263 0.0658 -0.0197 0.0116 0.1579 1.3323 47 O23 3d2- -0.3770 0.1997 0.0704 -0.3266 -0.1224 -0.0375 0.0197 -0.0334 -0.1108 0.0720 48 O23 3d1- -0.0292 0.3091 0.7705 0.2136 0.2123 -0.0819 0.0320 0.0342 -0.1132 0.6776 49 O23 3d0 0.5501 0.2652 -0.0981 -0.0310 0.0386 0.0725 -0.0049 0.0013 -0.0082 -0.0460 50 O23 3d1+ 0.1089 0.0621 0.2715 0.1084 -0.0120 0.0083 -0.0405 -0.0507 0.0297 0.5682 51 O23 3d2+ -0.4216 -0.1939 -0.0620 0.1925 0.1208 -0.0265 0.0323 -0.0810 0.2756 -0.0393 52 N12 1s -0.0028 0.0368 0.0400 -0.0218 -0.0041 -0.0035 0.0003 0.0010 -0.0232 -0.0154 53 N12 2px -0.0203 -0.0856 -0.0880 0.0449 0.0020 0.0035 0.0006 -0.0006 0.0546 0.0464 54 N12 2px -0.0603 -0.0392 -0.0090 0.0294 -0.0201 0.0141 0.0004 0.0355 0.0806 0.0772 55 N12 2py 0.0120 -0.1488 -0.1636 0.0928 -0.0018 0.0104 -0.0019 -0.0067 0.1102 0.1414 56 N12 2py 0.0150 0.0397 -0.0104 -0.0143 -0.0303 0.0117 -0.0031 -0.0180 0.0105 -0.1060 57 N12 2pz 0.0215 -0.1165 -0.1147 0.0670 0.0046 0.0040 -0.0007 -0.0036 0.0687 0.0951 58 N12 2pz 0.0643 0.0564 0.0078 -0.0081 -0.0425 -0.0009 0.0014 -0.0032 0.0397 0.0097 59 N3 2py 0.0213 0.0004 -0.0040 0.0066 -0.0026 0.0021 0.0005 0.0010 0.0077 0.0163 60 N3 2py 0.0584 0.0551 0.0067 -0.0325 0.0035 -0.0063 0.0033 0.0229 -0.0606 -0.1358 61 N45 1s 0.0167 0.0105 -0.0222 -0.0307 -0.0113 0.0008 -0.0004 0.0003 -0.0100 -0.0088 62 N45 2px -0.0616 -0.0337 0.0606 0.0698 0.0366 -0.0077 -0.0016 -0.0025 0.0246 0.0013 63 N45 2px -0.0600 -0.0077 0.0484 0.0423 0.0800 -0.0202 -0.0289 -0.0014 0.0219 -0.1837 64 N45 2py -0.0422 -0.0586 0.1103 0.1324 0.0803 -0.0125 0.0033 -0.0018 0.0419 -0.0482 65 N45 2py 0.1036 0.0180 0.0428 0.0151 0.0773 -0.0082 0.0224 -0.0039 -0.0017 -0.0365 66 N45 2pz 0.0189 0.0513 -0.0810 -0.1050 -0.0440 0.0089 -0.0011 0.0019 -0.0329 0.0093 67 N45 2pz -0.1637 0.0317 -0.0466 -0.0440 -0.1072 0.0187 0.0001 -0.0007 -0.0128 0.1528 68 N6 2py 0.0321 -0.0005 0.0031 0.0064 0.0090 -0.0001 -0.0013 -0.0008 -0.0002 -0.0271 69 N6 2py 0.1022 0.0142 -0.0170 -0.0259 -0.0280 0.0088 -0.0214 0.0050 -0.0195 0.1348 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0000 -0.0048 -0.0025 -0.0030 -0.0006 0.0009 -0.0019 0.0024 0.0013 -0.0011 2 FE1 2py 0.0239 -0.0650 -0.0337 -0.0349 0.0309 0.0389 -0.0569 0.0723 0.0392 0.0273 3 FE1 2py -0.0497 0.1101 0.1224 0.0280 -0.0408 -0.0796 0.1145 -0.1512 -0.0817 -0.0368 4 FE1 2py 0.4265 0.4525 -1.7834 0.7608 -0.1281 0.5227 -0.0468 0.2399 0.0829 -0.1512 5 FE1 2py -0.0100 -0.0635 0.0873 -0.0592 0.0951 0.1283 0.0387 -0.0309 -0.0265 0.0994 6 FE1 3d2- 0.0632 -0.0095 0.0153 0.0441 -0.0174 0.0830 0.0190 -0.0206 -0.0162 0.0197 7 FE1 3d2- -0.3058 -0.0596 0.0673 -0.2905 0.0727 -0.3480 -0.1191 0.1252 0.0948 -0.0538 8 FE1 3d2- 0.7371 -0.1573 0.7888 0.3004 -0.2458 1.0624 0.2916 -0.3597 -0.2579 -0.0394 9 FE1 3d1- 0.1307 0.0515 -0.0644 0.0705 0.0025 -0.0571 0.0096 -0.0160 -0.0083 -0.0263 10 FE1 3d1- -0.5670 -0.3734 0.4062 -0.4602 0.0168 0.1964 -0.1166 0.1482 0.0880 0.1270 11 FE1 3d1- 0.6275 0.1059 0.9065 -0.1369 0.1614 -1.2995 0.1642 -0.4596 -0.1989 0.2454 12 FE1 4f3- -0.0004 -0.0013 0.0001 0.0001 0.0022 -0.0014 0.0161 -0.0019 0.0207 0.0027 13 FE1 4f2- 0.0297 0.0570 -0.1280 0.0701 0.0289 -0.0044 -0.0006 0.0092 0.0014 0.0028 14 FE1 4f1- 0.0221 0.0703 -0.0445 0.0803 -0.0182 0.0394 0.0056 0.0020 -0.0002 -0.0060 15 FE2 2py 0.0090 -0.0024 0.0058 -0.0007 0.0004 -0.0015 -0.0017 0.0014 0.0011 -0.0029 16 FE2 2py 0.1676 -0.0457 0.0646 0.0111 0.0289 -0.0782 -0.0404 0.0287 0.0159 0.0813 17 FE2 2py -0.3020 0.0455 -0.1594 -0.0495 -0.0565 0.1514 0.0839 -0.0598 -0.0352 -0.1435 18 FE2 2py 1.1870 0.6057 1.0341 0.6342 0.3644 -0.5432 -0.0647 -0.1314 -0.0616 0.4189 19 FE2 2py -0.0679 -0.1851 -0.0419 -0.0511 0.0699 -0.1480 0.0623 -0.1360 -0.1144 0.3487 20 FE2 3d2- 0.0867 -0.0151 -0.0204 0.0264 -0.0995 -0.0619 0.0141 -0.0299 -0.0141 0.0087 21 FE2 3d2- -0.3733 -0.0275 0.0654 -0.1717 0.3764 0.2339 -0.0800 0.1458 0.0744 0.0065 22 FE2 3d2- 0.4186 -0.2462 -0.3764 0.3163 -1.2532 -0.7186 0.2385 -0.3634 -0.1787 -0.4198 23 FE2 3d1- -0.2041 -0.0486 0.0254 -0.0177 -0.0322 -0.0555 -0.0162 0.0076 0.0080 0.0283 24 FE2 3d1- 0.7874 0.3263 -0.0905 0.1763 0.1217 0.2229 0.1189 -0.1039 -0.0761 -0.1082 25 FE2 3d1- -0.3532 0.3187 1.2011 0.5632 -0.3725 -1.2984 -0.3167 0.1236 0.1497 -0.1344 26 FE2 4f3- -0.0004 0.0001 -0.0009 0.0001 0.0000 0.0000 -0.0077 0.0059 -0.0183 0.0017 27 FE2 4f2- -0.0687 -0.0753 -0.0406 -0.0507 -0.0465 0.0081 0.0097 -0.0086 -0.0049 0.0024 28 FE2 4f1- 0.0490 0.0833 0.0250 0.0662 -0.0087 -0.0209 0.0012 -0.0077 -0.0024 0.0008 29 H23 1s 0.0092 1.4122 -0.1116 -1.0997 -0.3317 0.0983 0.3514 -0.3819 -0.2227 0.0700 30 H23 1s -0.8461 1.0070 -0.4677 2.8257 0.4170 0.1510 0.6163 -0.7785 -0.4931 -0.5305 31 O1 2py 0.0757 0.0541 0.0522 0.0940 -0.2752 0.0337 -0.1113 -0.0316 0.1268 -0.2291 32 O1 2py -0.2225 -0.1846 -0.1027 -0.3403 0.7093 -0.0955 0.2795 0.0474 -0.3221 0.6747 33 O1 2py -0.4259 0.1385 -0.0169 -0.3295 -0.0619 -0.0308 -0.3949 -0.1081 0.5896 -0.7073 34 O1 3d2- 0.1095 0.0766 -0.0545 0.1142 0.0448 -0.0297 -0.0248 0.0824 0.0002 -0.0103 35 O1 3d1- 0.0213 0.0063 0.0503 0.0033 -0.0295 -0.1049 0.0215 -0.0062 0.0369 -0.0092 36 O23 1s 1.2886 0.3084 -0.3607 0.3534 -0.0254 -0.1727 -0.6461 0.8010 0.4742 -0.0797 37 O23 1s 2.0463 0.6323 -0.7932 0.4911 -0.0193 -0.3759 -1.4792 1.8558 1.1003 -0.1108 38 O23 2px -0.0640 -0.3322 0.0195 -0.3949 0.2288 -0.0276 -0.1949 -0.0815 0.1693 0.2762 39 O23 2px 0.4527 1.3466 -0.2605 1.2941 -0.6712 0.1373 0.5871 0.0559 -0.4959 -0.8666 40 O23 2px 0.5676 0.1224 -0.1128 0.5424 -0.1400 0.2043 -0.0714 -1.1625 0.2898 0.5280 41 O23 2py 0.0532 -0.4567 0.2077 -0.4924 -0.2217 -0.0374 -0.1633 0.3650 0.1002 -0.0439 42 O23 2py 0.3130 1.9430 -0.8232 1.5532 0.4191 0.1690 0.6452 -1.1606 -0.4212 0.0212 43 O23 2py 0.1646 0.5205 0.0655 0.2847 -0.7070 0.1707 0.4529 0.1024 -0.4922 -0.9694 44 O23 2pz 0.1883 0.1691 0.5463 0.0101 0.1109 -0.0398 -0.0587 0.0220 0.0273 -0.0260 45 O23 2pz -0.5394 -0.4024 -1.9130 0.0886 -0.3253 0.2566 0.1788 -0.0356 -0.0775 0.0198 46 O23 2pz 0.0384 0.5007 0.6556 0.1404 -0.4153 -1.0428 -0.2410 0.1869 0.2414 -0.6635 47 O23 3d2- 0.4943 -0.6038 -0.0469 0.3627 0.1811 -0.0582 -0.1287 0.0875 0.0889 0.0424 48 O23 3d1- -0.0972 0.0640 -0.0592 0.0976 0.0019 0.0316 -0.0321 0.0091 -0.0294 -0.0405 49 O23 3d0 0.1185 0.6014 -0.1182 -0.0942 0.0555 0.0138 0.1067 -0.1222 -0.0767 0.1203 50 O23 3d1+ -0.0784 0.0238 -0.0862 0.0521 0.0400 0.1318 0.0588 0.0079 0.0602 -0.0081 51 O23 3d2+ -0.1608 0.4337 -0.0487 -0.0757 -0.0370 0.0040 -0.0154 -0.0560 0.0418 -0.0167 52 N12 1s -0.0380 0.0032 -0.0050 -0.0231 0.0218 -0.0177 -0.0107 0.0013 -0.0008 0.0000 53 N12 2px 0.0786 -0.0155 0.2036 0.0403 -0.1445 0.4503 -0.4796 -0.3990 -0.3099 0.2057 54 N12 2px -0.1316 0.0915 -0.2882 -0.0270 0.0260 -0.1308 -0.5388 -0.1320 -0.2302 0.2831 55 N12 2py 0.1373 0.0309 -0.1008 0.0906 -0.1137 0.1459 0.2400 0.3631 0.2544 0.1971 56 N12 2py -0.2261 0.0534 -0.3750 -0.0136 -0.1049 0.0512 0.0459 0.4887 0.3786 0.1451 57 N12 2pz 0.1182 -0.0793 0.2131 -0.1130 0.2056 -0.4864 0.1319 -0.3203 -0.1840 -0.3716 58 N12 2pz -0.1756 -0.0133 -0.2582 -0.0016 0.1277 0.1202 -0.0248 0.0593 0.0149 -0.4739 59 N3 2py -0.0124 0.0464 -0.2899 0.0035 0.0547 -0.1764 -0.4744 0.0205 -0.0176 -0.1458 60 N3 2py -0.0133 -0.0231 -0.0118 0.0097 -0.0984 0.2409 -0.3592 0.0451 -0.0614 -0.2458 61 N45 1s -0.0271 0.0057 0.0016 -0.0223 0.0261 0.0097 0.0015 0.0001 0.0049 -0.0131 62 N45 2px 0.0275 -0.0660 -0.0945 0.0221 -0.2883 -0.1767 0.0858 -0.4908 0.4877 0.3286 63 N45 2px 0.0205 0.1175 0.0829 -0.0712 0.3534 0.2106 0.0016 -0.2093 0.4756 0.4386 64 N45 2py 0.1146 0.0351 0.0817 0.0686 -0.0736 -0.1233 -0.1227 0.2996 -0.2470 0.2252 65 N45 2py -0.0848 0.1921 0.3974 0.1136 0.1859 -0.1105 -0.2836 0.4061 -0.0739 0.1746 66 N45 2pz -0.0524 0.1692 0.2659 0.1682 -0.1259 -0.3276 -0.2096 0.1563 0.1369 0.4571 67 N45 2pz -0.0188 -0.1021 -0.2641 -0.1001 0.0138 0.2557 0.0206 -0.0299 -0.0415 0.5847 68 N6 2py 0.0359 0.0701 0.1094 0.0096 0.2360 0.1339 -0.1041 -0.0023 0.4351 -0.2061 69 N6 2py -0.0538 -0.0162 0.1198 0.1105 -0.2001 -0.1980 -0.0476 -0.0456 0.3330 -0.3302 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0006 -0.0051 0.0033 0.0083 0.0042 0.0060 0.0067 0.0219 -0.0239 -0.0193 2 FE1 2py 0.0110 0.1379 -0.0438 -0.1866 -0.0425 -0.0379 0.0001 -0.0076 0.0005 0.0095 3 FE1 2py -0.0192 -0.2692 0.0821 0.4462 0.0939 0.0942 0.0080 0.0340 -0.0247 -0.0483 4 FE1 2py 0.0841 0.9875 -0.8013 -2.3999 -0.7684 -0.2943 0.0446 -0.2249 -0.0198 0.4957 5 FE1 2py 0.0728 0.6692 -0.2066 -0.4943 -0.5053 0.3482 -0.2716 0.0089 0.5737 -0.2939 6 FE1 3d2- -0.0085 -0.0267 0.0139 -0.0380 0.0341 0.0661 -0.0021 -0.0116 0.0149 -0.0012 7 FE1 3d2- 0.0471 0.1640 -0.0542 0.2443 -0.1874 -0.3923 0.0163 0.0569 -0.0927 0.0037 8 FE1 3d2- -0.1141 -0.4406 -0.0460 -0.1040 1.6156 2.7766 -0.0020 0.0953 0.1522 -0.1977 9 FE1 3d1- -0.0021 -0.0251 0.0058 0.0073 -0.0177 -0.0455 -0.0089 -0.0014 0.0214 -0.0062 10 FE1 3d1- 0.0185 0.1639 -0.0292 0.0362 0.1402 0.2216 0.0518 0.0171 -0.1345 0.0201 11 FE1 3d1- 0.0179 -0.1935 0.6227 2.1561 -1.2420 -1.1024 -0.0596 -0.2914 0.2946 -0.3121 12 FE1 4f3- 0.0293 -0.0052 0.0023 -0.0022 0.0018 0.0013 -0.0203 -0.0037 -0.0068 0.0017 13 FE1 4f2- -0.0074 -0.0053 0.0142 -0.0778 -0.0111 -0.0180 -0.0035 0.0100 0.0008 0.0055 14 FE1 4f1- 0.0014 0.0141 -0.0050 -0.0439 0.0087 -0.0035 0.0063 -0.0169 -0.0080 0.0105 15 FE2 2py 0.0009 0.0046 -0.0104 -0.0018 -0.0096 0.0013 0.0014 0.0278 -0.0187 -0.0025 16 FE2 2py -0.0274 -0.0649 0.2179 0.0343 0.0781 0.0106 0.0000 -0.0105 0.0012 -0.0096 17 FE2 2py 0.0526 0.1103 -0.4698 -0.0718 -0.1780 -0.0291 0.0034 0.0487 -0.0222 0.0299 18 FE2 2py -0.2251 -0.6192 1.9399 0.8335 0.8516 0.4175 0.0504 -0.3211 -0.0024 -0.3327 19 FE2 2py -0.1659 -0.4827 0.6261 0.0671 0.2135 0.5461 0.0204 0.2693 0.0161 0.3355 20 FE2 3d2- 0.0006 0.0334 0.0152 -0.0158 -0.0688 0.0458 -0.0013 -0.0071 0.0105 0.0124 21 FE2 3d2- -0.0063 -0.1576 -0.0741 0.0612 0.3725 -0.2661 0.0076 0.0303 -0.0616 -0.0703 22 FE2 3d2- 0.0163 0.3379 0.1089 -0.1685 -2.5588 1.1408 -0.0563 0.3395 0.1290 0.2492 23 FE2 3d1- -0.0071 -0.0132 0.0336 0.0007 -0.0319 0.0110 0.0028 -0.0040 -0.0102 -0.0171 24 FE2 3d1- 0.0392 0.0918 -0.1798 0.0238 0.1765 -0.0210 -0.0151 0.0010 0.0706 0.0950 25 FE2 3d1- -0.1483 -0.0079 2.0512 0.6523 -1.1807 0.4469 -0.0510 0.3348 -0.1202 -0.6068 26 FE2 4f3- 0.0197 -0.0036 0.0008 -0.0004 0.0009 0.0004 0.0166 0.0028 0.0074 -0.0011 27 FE2 4f2- 0.0010 -0.0214 -0.0432 0.0058 -0.0119 -0.0076 0.0044 -0.0129 -0.0029 0.0083 28 FE2 4f1- -0.0006 0.0069 0.0284 0.0065 0.0068 -0.0035 0.0030 -0.0159 -0.0021 -0.0057 29 H23 1s -0.0134 -0.2049 -0.0291 0.0503 -0.1825 0.6623 -0.2473 0.1505 0.5849 0.0825 30 H23 1s 0.0483 0.1825 -0.6139 0.3292 0.0985 -0.8400 1.1299 -0.7041 -2.4909 -0.2508 31 O1 2py 0.2131 -0.0563 0.0378 -0.0487 0.0654 -0.0250 -0.0070 0.0286 0.0173 -0.0053 32 O1 2py -0.5638 0.1393 -0.1853 0.2676 -0.1982 -0.0700 0.0416 -0.1650 -0.0568 0.0305 33 O1 2py 1.5180 -0.4108 -0.4851 0.6364 0.6589 -2.1431 0.0085 0.0284 -0.2671 -0.0697 34 O1 3d2- -0.1150 0.0572 0.1218 -0.1583 -0.0200 0.0837 -0.0103 0.0262 0.0087 -0.0023 35 O1 3d1- 0.0009 0.0129 0.0791 0.0573 -0.1268 -0.0171 -0.0484 0.0080 -0.0204 0.0051 36 O23 1s -0.0768 0.2323 1.0581 -1.2258 0.3362 -0.6022 -0.0656 0.0197 0.0228 -0.0271 37 O23 1s -0.1850 0.5450 2.5124 -3.0455 0.7117 -1.3051 -0.3252 0.1935 0.3733 -0.0415 38 O23 2px 0.3194 -0.0024 0.0260 0.0251 -0.0432 -0.0212 0.0293 -0.0332 -0.0345 -0.0033 39 O23 2px -0.8803 0.0054 0.0370 -0.3417 0.1159 0.2823 -0.0763 0.1407 0.0694 0.0041 40 O23 2px 2.1810 -0.1404 0.3118 -0.3854 -0.6006 2.0167 0.5621 -0.5163 -1.1439 -0.0388 41 O23 2py -0.1865 0.0327 0.0338 -0.0229 0.0646 -0.1253 0.0028 -0.0077 -0.0335 -0.0127 42 O23 2py 0.4872 -0.1172 -0.0596 -0.1494 -0.2223 0.4620 0.0368 -0.0664 0.0356 0.0586 43 O23 2py -1.2032 -0.0244 -1.0984 0.8871 0.3419 -1.1087 1.2015 -0.8075 -2.5481 -0.2142 44 O23 2pz 0.0671 0.4190 0.0305 0.1970 0.0488 0.0620 -0.0038 -0.0037 0.0138 -0.0289 45 O23 2pz -0.1849 -1.1868 -0.3868 -1.0620 -0.3207 -0.3376 0.0147 0.0290 -0.0393 0.2083 46 O23 2pz 0.6803 4.0259 -1.0083 0.2681 -3.6206 -1.0594 -0.2106 -0.0876 0.3777 0.0517 47 O23 3d2- 0.0920 0.0322 0.0524 -0.0546 0.0136 -0.1148 -0.0048 -0.0205 0.0201 0.0073 48 O23 3d1- 0.0211 0.1455 -0.0878 -0.1049 -0.1158 -0.0303 0.0348 0.0060 0.0403 -0.0046 49 O23 3d0 -0.0049 -0.0063 0.0236 0.0078 0.0146 -0.0943 -0.0054 -0.0701 0.0422 0.0207 50 O23 3d1+ 0.0153 0.0672 -0.1421 -0.1300 0.0822 0.0055 -0.0843 -0.0363 -0.0136 0.0042 51 O23 3d2+ 0.1558 0.0033 0.1390 -0.1631 -0.0336 0.1757 -0.0114 0.0422 0.0014 -0.0072 52 N12 1s -0.0060 -0.0196 0.0357 0.0819 -0.0190 0.0426 0.3137 0.4126 -1.0151 0.5893 53 N12 2px -0.2263 -0.0699 0.1131 -0.0368 -0.2768 -0.2346 -0.6137 0.2276 -0.1940 -0.0125 54 N12 2px -0.3154 0.0383 0.1736 0.0222 -0.7079 -0.9959 0.9516 -0.3679 0.1563 0.1177 55 N12 2py 0.1297 0.0482 0.0634 0.4730 -0.0580 0.1885 0.2991 0.2328 0.0639 -0.0282 56 N12 2py 0.2132 0.3263 -0.0517 -0.0664 -0.1960 -0.0817 -0.3572 -0.3024 -0.3267 0.2401 57 N12 2pz -0.0063 -0.0804 -0.1402 -0.3685 0.2344 0.0713 0.1520 -0.3459 -0.1895 0.2062 58 N12 2pz -0.0184 -0.1131 -0.2302 -0.9739 0.7003 0.2454 -0.1258 0.6105 0.0065 -0.1382 59 N3 2py -0.1019 0.1220 -0.0996 0.3335 0.1880 0.2910 -0.2968 -0.2472 -0.0788 0.0591 60 N3 2py -0.1392 0.2023 -0.2161 -0.0072 0.4974 0.7856 0.4172 0.4390 0.1442 -0.0912 61 N45 1s 0.0051 0.0330 -0.0658 -0.0270 -0.0361 0.0196 0.0834 0.0279 -0.5313 -1.2752 62 N45 2px -0.3408 0.2349 -0.1087 -0.0459 0.2990 -0.0403 0.3377 0.5041 0.1724 -0.1401 63 N45 2px -0.3261 0.1752 -0.1653 0.0050 1.0308 -0.3959 -0.4598 -0.8833 -0.3239 0.1049 64 N45 2py 0.1876 -0.2986 -0.4876 -0.1359 -0.1401 0.1369 -0.2556 0.0284 -0.1455 -0.0988 65 N45 2py 0.1307 -0.3710 0.1249 0.0140 0.2120 -0.0229 0.3765 -0.0742 0.1277 -0.1404 66 N45 2pz -0.0348 -0.2187 -0.4342 -0.1573 0.1258 0.0223 -0.1144 0.4507 0.0845 0.1378 67 N45 2pz -0.0088 -0.2838 -0.9350 -0.2981 0.5268 0.0615 0.1721 -0.6911 -0.0362 0.1018 68 N6 2py -0.2233 -0.2745 -0.1769 -0.0144 -0.3328 0.0809 0.2913 -0.2917 0.1156 0.0189 69 N6 2py -0.2407 -0.2673 0.1744 0.0150 -0.7831 0.3289 -0.4388 0.5348 -0.1568 -0.0772 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0271 0.0339 -0.0265 -0.0446 0.0883 0.0709 -0.6380 0.8755 -0.6072 2 FE1 2py -0.0021 0.0044 -0.0051 -0.0145 0.0186 0.0476 -0.4296 0.5982 -0.4365 3 FE1 2py -0.0318 0.0346 -0.0212 -0.0198 0.0780 -0.0331 0.2388 -0.3476 0.2984 4 FE1 2py 0.0323 0.0153 0.0997 0.1514 -0.6435 -0.6727 -0.0407 0.1663 -0.6649 5 FE1 2py 0.1105 -0.1483 -0.0359 0.0475 0.1711 2.1831 1.8177 -0.2938 -2.2821 6 FE1 3d2- -0.0004 -0.0011 0.0012 0.0051 -0.0037 0.0026 0.0031 -0.0010 -0.0023 7 FE1 3d2- 0.0160 -0.0130 0.0166 -0.0452 0.0320 -0.0104 -0.0147 0.0152 0.0124 8 FE1 3d2- -0.4083 0.5357 -1.3411 0.5238 0.2304 -0.6277 -0.3798 -0.0169 0.6409 9 FE1 3d1- -0.0027 0.0007 0.0040 -0.0003 -0.0028 0.0042 0.0007 -0.0039 -0.0026 10 FE1 3d1- 0.0234 -0.0109 -0.0649 0.0128 0.0366 -0.0167 -0.0135 0.0336 0.0270 11 FE1 3d1- -0.1807 0.0532 1.1660 -0.6518 0.5094 -0.2898 -0.2075 0.0237 0.5659 12 FE1 4f3- 0.0123 0.0114 0.0003 0.0000 -0.0005 0.0002 -0.0009 0.0001 0.0010 13 FE1 4f2- 0.0068 -0.0071 -0.0072 0.0023 -0.0066 0.0000 -0.0037 -0.0001 0.0002 14 FE1 4f1- 0.0014 -0.0005 0.0093 -0.0031 0.0018 -0.0026 -0.0004 -0.0021 -0.0010 15 FE2 2py -0.0163 0.0231 0.0113 0.0856 -0.0013 0.0671 0.6973 0.8770 0.5391 16 FE2 2py -0.0048 0.0048 0.0025 0.0172 -0.0037 0.0470 0.4686 0.6000 0.3901 17 FE2 2py -0.0098 0.0194 0.0097 0.0713 0.0108 -0.0350 -0.2582 -0.3501 -0.2712 18 FE2 2py -0.1793 0.1596 0.0006 -0.5490 -0.0589 -0.5917 0.1140 0.2147 0.5636 19 FE2 2py -0.1422 0.1101 -0.0835 -0.0029 -0.0363 1.7210 -1.9285 0.0417 2.4361 20 FE2 3d2- -0.0022 0.0005 0.0024 -0.0046 0.0036 0.0007 -0.0033 -0.0001 0.0034 21 FE2 3d2- 0.0274 -0.0221 -0.0275 0.0279 -0.0347 0.0051 0.0142 0.0083 -0.0163 22 FE2 3d2- -0.4556 0.4973 1.0553 -0.1446 0.6335 -0.4968 0.4422 -0.1074 -0.6260 23 FE2 3d1- 0.0033 -0.0029 0.0060 0.0042 0.0029 -0.0013 0.0014 0.0024 -0.0051 24 FE2 3d1- -0.0194 0.0181 -0.0662 -0.0149 -0.0232 -0.0056 -0.0099 -0.0214 0.0305 25 FE2 3d1- -0.1931 0.1302 0.9820 -0.6519 0.4612 0.3102 -0.2643 0.0235 0.6780 26 FE2 4f3- 0.0156 0.0126 0.0000 -0.0005 -0.0004 -0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- -0.0015 0.0022 -0.0069 0.0009 -0.0013 0.0014 -0.0042 0.0001 0.0013 28 FE2 4f1- 0.0001 0.0002 -0.0042 0.0036 -0.0012 -0.0012 0.0016 -0.0007 0.0025 29 H23 1s 0.3643 -0.4925 0.0474 0.1799 0.1790 0.0948 -0.0516 -0.0333 0.0491 30 H23 1s -2.0401 2.6842 -0.2076 -0.9555 -1.1125 -1.8483 0.3046 -0.0995 -0.2771 31 O1 2py 0.0049 -0.0089 -0.0065 -0.0052 -0.0094 -0.0168 -0.0014 0.0018 0.0034 32 O1 2py -0.0445 -0.0023 0.0505 0.0298 0.0608 0.1476 0.0096 -0.0213 -0.0135 33 O1 2py 0.5884 0.0092 0.0710 -0.2991 -0.5139 -1.0212 0.0017 0.0760 -0.0359 34 O1 3d2- -0.0150 -0.0197 -0.0048 0.0003 -0.0055 0.0261 0.0000 0.0063 -0.0009 35 O1 3d1- -0.0058 0.0054 0.0404 -0.0139 0.0095 -0.0014 0.0095 0.0005 0.0034 36 O23 1s 0.2538 -0.3012 0.0409 -0.1376 -0.2598 0.3826 -0.0104 0.0417 0.0135 37 O23 1s 1.0245 -1.2561 0.1809 -0.2555 -0.6952 1.3414 -0.0803 0.2288 0.0173 38 O23 2px -0.0006 0.0002 0.0089 0.0096 0.0173 0.0222 0.0009 0.0240 -0.0071 39 O23 2px -0.1404 0.0654 -0.0652 -0.0863 -0.1749 -0.2312 0.0100 -0.0595 0.0048 40 O23 2px -0.8273 2.3318 -0.1379 -0.2350 -0.0323 -1.7657 0.1636 -0.0226 -0.1074 41 O23 2py 0.0200 -0.0177 0.0024 0.0071 0.0120 0.0043 -0.0019 0.0456 -0.0058 42 O23 2py -0.1867 0.2744 -0.0062 -0.1066 -0.1827 -0.1000 0.0358 -0.1472 -0.0130 43 O23 2py -2.2176 2.2185 -0.1650 -0.8622 -1.0894 -5.1318 0.3116 0.1155 -0.3075 44 O23 2pz 0.0032 -0.0109 -0.0444 -0.0435 0.0246 0.0062 -0.0116 0.0053 0.0183 45 O23 2pz -0.0031 0.0416 0.2942 0.3376 -0.2624 -0.0159 -0.0328 -0.0265 -0.1896 46 O23 2pz 0.2132 -0.3846 0.7864 -1.3246 1.1735 -0.0258 1.5468 -0.1606 -2.2384 47 O23 3d2- 0.0163 0.0158 0.0061 -0.0034 -0.0045 0.0205 0.0030 -0.0068 0.0052 48 O23 3d1- 0.0133 -0.0184 0.0073 -0.0008 0.0017 -0.0047 0.0356 -0.0126 -0.0343 49 O23 3d0 0.0353 -0.0473 0.0205 -0.0137 -0.0178 -0.0026 -0.0025 0.0017 0.0075 50 O23 3d1+ 0.0112 -0.0103 -0.0412 0.0177 -0.0088 -0.0009 0.0079 -0.0078 -0.0224 51 O23 3d2+ 0.0355 0.0260 -0.0069 -0.0022 -0.0037 0.0194 -0.0024 0.0111 -0.0025 52 N12 1s 0.4889 -0.4470 -0.1416 0.0994 -0.0739 0.1779 0.1625 -0.0415 -0.2119 53 N12 2px 0.3372 0.2994 -0.3912 0.0709 0.0548 -0.0391 -0.0072 -0.0083 0.0011 54 N12 2px -0.5479 -0.6347 1.1910 -0.2890 -0.1795 0.0510 -0.0491 0.0692 0.0008 55 N12 2py -0.1495 -0.2044 0.0074 0.1051 -0.5210 0.1076 0.0529 0.0120 -0.1181 56 N12 2py 0.3707 0.2758 -0.0470 -0.2184 1.0900 -0.7161 -0.3503 0.0346 0.4918 57 N12 2pz 0.0798 -0.0945 0.2908 -0.1370 0.5323 0.0840 0.0524 -0.0095 -0.0293 58 N12 2pz -0.0716 0.1602 -0.8889 0.4901 -1.3461 -0.5653 -0.3888 0.1003 0.2374 59 N3 2py 0.2005 0.1462 0.3600 -0.0313 -0.2965 0.0875 0.0222 0.0143 -0.0487 60 N3 2py -0.3516 -0.2497 -1.1010 0.1840 0.6883 -0.4081 -0.1086 -0.0446 0.2181 61 N45 1s 0.2821 -0.2955 0.1952 -0.0166 0.0389 0.1343 -0.1704 -0.0196 0.2098 62 N45 2px 0.3875 0.3968 0.3039 -0.0509 0.1009 -0.0275 0.0184 -0.0099 -0.0070 63 N45 2px -0.5382 -0.8325 -0.9445 0.1464 -0.3778 0.0105 0.0264 0.0716 -0.0188 64 N45 2py -0.1959 -0.2967 -0.0756 -0.5007 -0.0790 0.0918 -0.0401 0.0199 0.1032 65 N45 2py 0.3989 0.4644 0.2240 1.0261 0.1646 -0.6265 0.3599 -0.0247 -0.5162 66 N45 2pz -0.0626 0.0125 0.1368 -0.6287 -0.0260 -0.0531 0.0730 -0.0009 -0.0392 67 N45 2pz 0.1357 -0.0342 -0.5859 1.4941 -0.0998 0.3999 -0.4382 -0.0320 0.2637 68 N6 2py 0.3261 0.1046 -0.2856 -0.2533 -0.1276 0.0720 -0.0362 0.0196 0.0624 69 N6 2py -0.6488 -0.1002 0.9006 0.4754 0.4113 -0.3257 0.1585 -0.0765 -0.2533 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1180 2.3130 0.4669 0.9330 1.8310 3.6603 0.0627 0.0314 0.0627 0.0312 2px 2.0860 2.2101 0.0000 0.0000 1.5313 3.6188 0.6097 0.3480 0.5647 1.1671 2pz 2.2719 2.4567 0.0000 0.0000 1.6579 3.2941 1.2602 1.5787 1.1539 0.5861 3d0 1.9630 1.0516 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1172 1.2413 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0531 1.1066 0.0000 0.0000 0.0075 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0854 2.1926 0.0000 0.0000 1.9073 3.2404 1.8356 -0.0141 1.7305 -0.0183 3d2- 1.0409 1.1056 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1274 1.2315 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8782 14.9231 0.4669 0.9330 6.9500 13.8586 3.7682 1.9441 3.5118 1.7661 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17831942 0.00000000 -6.35478241 Total nuclear -0.00113384 0.00000000 3.96842458 Total 0.17718558 0.00000000 -2.38635783 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.64580511 0.00000000 0.91955786 -214.66336808 0.00000000 -454.61502639 Total nuclear 184.04612900 0.00000000 -0.00015248 184.03777158 0.00000000 457.33693151 Total -30.59967611 0.00000000 0.91940538 -30.62559649 0.00000000 2.72190512 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.99339213 0.00000000 1.37933679 119.96704767 0.00000000 -239.96043980 Total nuclear -136.64122255 0.00000000 -0.00022872 -136.65375867 0.00000000 273.29498122 Total -16.64783042 0.00000000 1.37910807 -16.68671100 0.00000000 33.33454143 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations18043.6127190.26 Properties 845.27 1001.09 Gradients 0.00 0.00 Total time21532.3740112.49 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 154.38 4.00 308.75 2.00 154.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 258.52 27.00 232.14 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18698.0025339508.30 8864.0011677229.91 60 LUSCR2 22974.69 3952.00 856079.23 126.00 21531.84 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37355.0028754647.52 13784.0011963440.65 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1560.90 0.07 SIGMA1 14163 77.96 0.00 CNTRCT 390 745.06 0.03 SBDIAG 1 6853.36 0.32 PCG 1 503.51 0.02 SIGMA 13 10341.39 0.48 DIADNS 26 479.15 0.02 TRDNS2O 1 271.71 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 21532.37 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Dec 30 10:49:24 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Mon Dec 30 10:49:24 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe32/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe52 Taches=automolcas CurrDir=/home/yannick/calculs/Fe52 WorkDir=/work1/yannick/Fe52/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe52/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: automolcas at Sat Dec 28 19:09:45 CET 2002 Input File: /home/yannick/calculs/Fe52/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link ONEREL /work1/yannick/Fe52/molcas/Fe52.OneRel Making symbolic link COMREL /work1/yannick/Fe52/molcas/Fe52.ComRel Making symbolic link BASINT /work1/yannick/Fe52/molcas/Fe52.BasInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link SYMINFO /work1/yannick/Fe52/molcas/Fe52.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe52/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe52/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe52/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe52/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe52/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe52/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe52/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe52/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe52/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe52/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe52/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: seward at Sat Dec 28 19:09:45 CET 2002 Input File: yannick.temp_interpret.21218 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 19:09:45 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.1889725989 H23 -2.4500297442 -4.2435686800 0.1889725989 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.1889725989 O23 -1.4874033256 -2.5760744676 0.1889725989 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.188973 2.593000 0.000000 0.100000 4 H23 -2.450030 -4.243569 0.188973 -1.296500 -2.245600 0.100000 5 H23 -2.450030 4.243569 0.188973 -1.296500 2.245600 0.100000 6 O1 2.974618 0.000000 0.188973 1.574100 0.000000 0.100000 7 O23 -1.487403 -2.576074 0.188973 -0.787100 -1.363200 0.100000 8 O23 -1.487403 2.576074 0.188973 -0.787100 1.363200 0.100000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.365107 5.529807 0.000000 4 H23 5.365101 5.529801 8.487148 0.000000 5 H23 5.365101 5.529801 8.487148 8.487137 0.000000 6 O1 3.690819 3.926389 1.925442 6.887284 6.887284 0.000000 7 O23 3.690843 3.926412 6.887368 1.925406 6.887248 5.152261 8 O23 3.690843 3.926412 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.334504 9.473948 6.334554 5.609309 10 N12 4.157378 7.928509 6.334504 6.334554 9.473948 5.609309 11 N3 4.157432 7.928538 9.474012 6.334534 6.334534 7.848145 12 N45 7.928509 4.157378 6.614691 9.663534 6.614739 5.923897 13 N45 7.928509 4.157378 6.614691 6.614739 9.663534 5.923897 14 N6 7.928538 4.157432 9.663597 6.614721 6.614721 8.075988 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.848115 5.609399 0.000000 10 N12 5.609399 7.848115 5.847568 0.000000 11 N3 5.609309 5.609309 5.847684 5.847684 0.000000 12 N45 8.075958 5.923982 9.599808 11.240568 11.240628 0.000000 13 N45 5.923982 8.075958 11.240568 9.599808 11.240628 5.847568 14 N6 5.923896 5.923896 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.839093 2.926248 0.000000 4 H23 2.839090 2.926245 4.491206 0.000000 5 H23 2.839090 2.926245 4.491206 4.491200 0.000000 6 O1 1.953097 2.077756 1.018900 3.644594 3.644594 0.000000 7 O23 1.953110 2.077768 3.644639 1.018881 3.644575 2.726459 8 O23 1.953110 2.077768 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.352075 5.013398 3.352102 2.968319 10 N12 2.199990 4.195587 3.352075 3.352102 5.013398 2.968319 11 N3 2.200019 4.195602 5.013432 3.352091 3.352091 4.153060 12 N45 4.195587 2.199990 3.500344 5.113722 3.500369 3.134791 13 N45 4.195587 2.199990 3.500344 3.500369 5.113722 3.134791 14 N6 4.195602 2.200019 5.113756 3.500360 3.500360 4.273629 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.153044 2.968367 0.000000 10 N12 2.968367 4.153044 3.094400 0.000000 11 N3 2.968318 2.968318 3.094461 3.094461 0.000000 12 N45 4.273613 3.134837 5.080000 5.948253 5.948285 0.000000 13 N45 3.134837 4.273613 5.948253 5.080000 5.948285 3.094400 14 N6 3.134791 3.134791 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.70466001 au Total Nuclear Potential Energy 375.70466001 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992726 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.98 0.02 ONEEL_ 11 129.20 0.04 M1INT 336 0.18 0.00 DRV2EL 1 2659.89 0.74 SORT2 1 738.80 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 3593.15 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2659.88 k2 3.27 Seward 3593.15 Communication 0.00 Elapsed times: 1 k4 3762.57 k2 3.43 Seward 12800.68 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70850. AO_ShlQ_Proc 70680. AO_ShlQ_Skip 170. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sat Dec 28 19:31:06 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link EXTRACT /work1/yannick/Fe52/molcas/Fe52.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link VBWFN /work1/yannick/Fe52/molcas/Fe52.VbWfn Making symbolic link TRAINT /work1/yannick/Fe52/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe52/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe52/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe52/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe52/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe52/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe52/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe52/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe52/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe52/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe52/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe52/molcas/Fe52.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe52/molcas/Fe52.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe52/molcas/Fe52.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe52/molcas/Fe52.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe52/molcas/Fe52.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe52/molcas/Fe52.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe52/molcas/Fe52.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe52/molcas/Fe52.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe52/molcas/Fe52.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe52/molcas/Fe52.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe52/molcas/Fe52.GV.off Making symbolic link GV1.off /work1/yannick/Fe52/molcas/Fe52.GV1.off Existing file returncode --- Start Module: rasscf at Sat Dec 28 19:31:09 CET 2002 Input File: yannick.temp_interpret.30881 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 19:31:09 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 19:09:52 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.18897 4 H23 -2.45003 -4.24357 0.18897 5 O1 2.97462 0.00000 0.18897 6 O23 -1.48740 -2.57607 0.18897 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.18897 12 O23 -1.48740 2.57607 0.18897 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.704660 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 8 7 1 -303.60098202 0.00E+00 9 113 1 0.53E-01 0.23E-01 0.95 0.00 SX NO 15.27 No convergence in the CI section: MAXJT will be increased to 54 2 52 11 1 -303.60270931 -0.17E-02 11 46 1 -0.70E-02 -0.16E-01 0.95 1.22 QN YES 8.61 3 1 11 1 -303.60316638 -0.46E-03 9 113 1 -0.11E-01 0.57E-02 0.95 1.18 QN YES 8.33 4 13 10 1 -303.60324596 -0.80E-04 9 113 1 -0.36E-02 0.97E-02 0.95 1.21 QN YES 7.88 5 18 10 1 -303.60327340 -0.27E-04 19 63 1 -0.13E-02 0.13E-01 0.95 1.17 QN YES 8.59 6 18 9 1 -303.60328436 -0.11E-04 9 113 1 0.12E-02 -0.90E-02 0.95 1.14 QN YES 8.37 7 20 8 1 -303.60328886 -0.45E-05 19 63 1 -0.50E-03 -0.10E-01 0.95 1.25 QN YES 8.26 8 29 7 1 -303.60329224 -0.34E-05 9 113 1 -0.37E-03 -0.50E-02 0.95 1.05 QN YES 7.82 9 12 6 1 -303.60329293 -0.69E-06 6 101 1 0.72E-03 -0.22E-02 0.95 1.45 LS YES 8.43 10 18 6 1 -303.60329308 -0.16E-06 6 101 1 0.90E-03 -0.92E-02 0.95 1.27 QN YES 8.36 11 54 5 1 -303.60329367 -0.58E-06 6 101 1 0.19E-03 -0.52E-02 0.95 1.00 QN YES 7.99 12 5 5 1 -303.60329389 -0.22E-06 5 103 1 0.33E-03 0.11E-01 0.95 1.35 QN YES 6.72 13 42 5 1 -303.60329391 -0.26E-07 6 101 1 -0.44E-03 0.48E-02 0.95 0.55 LS YES 8.06 14 45 5 1 -303.60329398 -0.69E-07 9 113 1 0.95E-04 0.14E-02 0.95 0.94 QN YES 8.14 15 15 4 1 -303.60329400 -0.22E-07 6 101 1 -0.47E-04 -0.17E-02 0.95 1.58 QN YES 7.90 16 17 4 1 -303.60329401 -0.84E-08 9 113 1 -0.16E-04 0.13E-02 0.95 1.14 QN YES 7.90 17 25 4 1 -303.60329401 -0.20E-08 9 113 1 -0.12E-04 0.10E-02 0.95 1.28 QN YES 6.60 18 29 3 1 -303.60329401 -0.79E-09 6 101 1 0.49E-05 -0.22E-03 0.95 1.10 QN YES 6.48 19 12 3 1 -303.60329401 -0.12E-09 5 103 1 0.56E-05 0.24E-03 0.95 1.33 QN YES 6.62 20 9 3 1 -303.60329401 -0.56E-10 9 113 1 0.10E-05 -0.77E-04 0.95 0.98 QN YES 6.75 Convergence after 20 iterations 21 2 3 1 -303.60329401 -0.81E-11 5 103 1 0.94E-06 -0.77E-04 0.95 0.98 QN YES 7.21 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.603294 conf/sym 111111 2222 Coeff Weight 62 22u200 uuuu -0.16944 0.02871 66 22udu0 uuuu 0.12065 0.01456 75 22uud0 uuuu -0.06958 0.00484 81 22u020 uuuu 0.17600 0.03098 107 u2d20u uuuu -0.11718 0.01373 121 u2uddu uuuu 0.09873 0.00975 133 u2d02u uuuu 0.12161 0.01479 154 22uuu0 2uu0 0.17371 0.03018 160 22uuu0 u20u 0.17587 0.03093 167 22uuu0 u02u -0.16965 0.02878 172 22uuu0 0uu2 -0.17103 0.02925 439 u2u20u 2uu0 0.16920 0.02863 443 u2u20u u20u 0.17129 0.02934 445 u2u20d uuuu -0.06828 0.00466 450 u2u20u u02u -0.16533 0.02733 455 u2u20u 0uu2 -0.16668 0.02778 558 u2duuu 2uu0 -0.12014 0.01443 562 u2duuu u20u -0.12152 0.01477 564 u2duud uuuu -0.09819 0.00964 569 u2duuu u02u 0.11732 0.01376 574 u2duuu 0uu2 0.11833 0.01400 643 u2uduu 2uu0 -0.06972 0.00486 647 u2uduu u20u -0.07053 0.00497 649 u2udud uuuu 0.11412 0.01302 654 u2uduu u02u 0.06807 0.00463 659 u2uduu 0uu2 0.06865 0.00471 836 u2uudd uuuu -0.08085 0.00654 898 u2u02u 2uu0 -0.17572 0.03088 902 u2u02u u20u -0.17789 0.03165 904 u2u02d uuuu 0.07084 0.00502 909 u2u02u u02u 0.17160 0.02945 914 u2u02u 0uu2 0.17300 0.02993 1152 02u202 uuuu -0.16622 0.02763 1166 02udu2 uuuu 0.11827 0.01399 1183 02uud2 uuuu -0.06829 0.00466 1195 02u022 uuuu 0.17247 0.02975 1263 u2uuuu 2200 -0.17562 0.03084 1270 u2uuuu 2020 0.16941 0.02870 1287 u2uuuu uddu 0.16418 0.02695 1297 u2uuuu duud 0.16362 0.02677 1307 u2uuuu 0202 0.17291 0.02990 1314 u2uuuu 0022 -0.16688 0.02785 1713 02uuu2 2uu0 0.17027 0.02899 1717 02uuu2 u20u 0.17238 0.02972 1724 02uuu2 u02u -0.16639 0.02768 1731 02uuu2 0uu2 -0.16773 0.02813 Natural orbitals and occupation numbers for root 1 sym 1: 1.007911 1.999657 1.000282 0.984972 1.015050 0.992126 sym 2: 1.006125 1.014331 0.985670 0.993875 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.60329401 RASSCF energy -303.60329401 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.622E-04 Max non-diagonal density matrix element -0.768E-04 Maximum BLB matrix element 0.941E-06 (orbital pair 5, 103 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.60329401 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8587 -4.5117 -3.2842 -3.2806 -2.9615 -2.9605 -1.5523 -1.5356 -0.9694 -0.9114 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0004 0.4296 -0.0007 0.0000 0.0004 -0.0016 0.0212 0.0029 -0.0332 -0.0015 2 FE1 1s -0.0006 0.7560 -0.0009 0.0000 0.0007 -0.0038 0.0445 0.0060 -0.0695 -0.0030 3 FE1 1s -0.0006 0.5147 -0.0023 -0.0002 0.0003 0.0014 0.0306 0.0043 -0.0578 -0.0027 4 FE1 1s 0.0020 0.0328 0.0075 -0.0007 0.0010 -0.0071 -0.0656 -0.0095 0.0483 -0.0027 5 FE1 1s -0.0058 -0.0220 0.0397 0.0046 -0.0008 0.0026 0.0186 0.0126 -0.0733 0.0029 6 FE1 1s 0.0001 0.0004 0.0043 0.0003 -0.0001 -0.0019 0.0044 0.0013 0.0080 0.0021 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1102 -0.0116 0.0007 -0.0053 -0.0004 0.0069 8 FE1 2px 0.0000 0.0007 0.0000 -0.0006 -0.7290 -0.0765 0.0051 -0.0368 -0.0030 0.0487 9 FE1 2px 0.0001 0.0002 0.0000 0.0002 -0.3947 -0.0408 0.0019 -0.0133 -0.0016 0.0217 10 FE1 2px -0.0003 -0.0003 0.0001 -0.0045 -0.0059 -0.0005 -0.0019 0.0162 0.0015 -0.0080 11 FE1 2px -0.0005 0.0004 0.0001 -0.0008 -0.0001 -0.0003 0.0014 -0.0036 -0.0004 -0.0076 12 FE1 2pz 0.0000 -0.0004 -0.0007 0.0000 0.0114 -0.1093 -0.0055 -0.0007 0.0078 0.0003 13 FE1 2pz -0.0002 -0.0025 -0.0046 -0.0002 0.0752 -0.7236 -0.0384 -0.0052 0.0552 0.0021 14 FE1 2pz 0.0000 -0.0007 -0.0029 -0.0001 0.0421 -0.3995 -0.0159 -0.0020 0.0246 0.0006 15 FE1 2pz -0.0011 -0.0093 -0.0121 0.0000 0.0000 -0.0020 0.0124 0.0013 -0.0082 0.0020 16 FE1 2pz 0.0003 0.0034 -0.0114 -0.0009 0.0002 0.0033 -0.0088 -0.0036 0.0157 -0.0010 17 FE1 3d0 0.0021 0.0328 -0.0005 -0.0001 0.0042 -0.0148 0.0060 0.0058 0.0110 -0.0261 18 FE1 3d0 0.0010 0.0183 0.0034 0.0001 0.0021 -0.0067 0.0037 0.0026 0.0064 -0.0099 19 FE1 3d0 0.0018 0.0071 -0.0030 -0.0007 0.0013 -0.0076 0.0005 -0.0018 0.0148 -0.0006 20 FE1 3d1+ -0.0001 -0.0023 0.0000 0.0000 -0.0006 0.0013 0.0015 -0.0149 -0.0020 0.0481 21 FE1 3d1+ -0.0001 -0.0012 0.0000 0.0009 -0.0012 0.0008 0.0013 -0.0108 -0.0008 0.0218 22 FE1 3d1+ 0.0010 0.0005 -0.0006 0.0009 -0.0003 -0.0005 -0.0011 0.0025 0.0003 -0.0091 23 FE1 3d2+ 0.0000 0.0000 0.0000 0.0001 0.0008 -0.0001 -0.0014 0.0104 0.0012 -0.0189 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0005 0.0072 -0.0004 -0.0060 25 FE1 3d2+ 0.0012 -0.0005 -0.0008 -0.0032 -0.0007 0.0005 -0.0018 0.0036 0.0032 -0.0283 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0007 -0.0026 -0.0006 -0.0001 -0.0001 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0010 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0010 0.0000 0.0012 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0007 -0.0001 0.0004 0.0000 30 FE2 1s 0.4366 0.0002 0.0019 0.0001 0.0001 -0.0007 0.0190 0.0026 -0.0513 -0.0036 31 FE2 1s 0.7799 0.0003 0.0031 0.0002 0.0000 -0.0004 0.0409 0.0057 -0.1121 -0.0077 32 FE2 1s 0.5036 0.0010 0.0049 -0.0001 0.0006 -0.0044 0.0306 0.0042 -0.0928 -0.0079 33 FE2 1s 0.0068 -0.0053 -0.0084 0.0004 -0.0019 0.0128 -0.0998 -0.0136 0.2154 0.0180 34 FE2 1s 0.0017 0.0134 -0.0429 -0.0039 0.0010 -0.0021 -0.0017 -0.0103 0.0078 -0.0058 35 FE2 1s 0.0007 0.0001 -0.0040 -0.0005 0.0001 0.0010 -0.0020 -0.0009 0.0087 -0.0008 36 FE2 2px 0.0000 0.0000 0.0043 -0.1127 0.0001 0.0000 0.0005 -0.0039 -0.0002 0.0056 37 FE2 2px 0.0000 0.0000 0.0287 -0.7494 0.0009 0.0001 0.0038 -0.0278 -0.0015 0.0401 38 FE2 2px 0.0000 0.0000 0.0146 -0.3815 0.0006 0.0000 0.0011 -0.0064 -0.0005 0.0078 39 FE2 2px -0.0001 0.0001 0.0005 0.0045 -0.0003 -0.0003 -0.0052 0.0302 0.0026 -0.0583 40 FE2 2px 0.0003 0.0000 -0.0005 0.0017 -0.0001 0.0000 0.0005 -0.0006 0.0002 0.0117 41 FE2 2pz -0.0003 0.0000 0.1125 0.0043 0.0001 -0.0012 0.0045 0.0006 -0.0059 0.0000 42 FE2 2pz -0.0020 -0.0002 0.7480 0.0288 0.0008 -0.0078 0.0318 0.0043 -0.0427 -0.0001 43 FE2 2pz -0.0021 0.0001 0.3838 0.0147 0.0005 -0.0040 0.0097 0.0014 -0.0036 0.0012 44 FE2 2pz -0.0009 -0.0045 -0.0176 -0.0005 -0.0015 0.0103 -0.0431 -0.0070 0.0220 -0.0022 45 FE2 2pz 0.0004 0.0024 -0.0123 -0.0013 0.0002 -0.0010 -0.0020 -0.0025 -0.0296 -0.0073 46 FE2 3d0 0.0007 0.0029 -0.0010 0.0000 0.0003 -0.0009 -0.0020 0.0000 0.0231 -0.0001 47 FE2 3d0 0.0008 0.0008 -0.0027 -0.0003 -0.0005 0.0043 -0.0040 -0.0006 0.0197 0.0005 48 FE2 3d0 -0.0064 -0.0016 -0.0032 0.0035 -0.0003 0.0021 0.0024 0.0017 -0.0235 0.0043 49 FE2 3d1+ 0.0000 0.0000 -0.0001 0.0026 -0.0001 0.0000 -0.0025 0.0190 0.0037 -0.0847 50 FE2 3d1+ 0.0002 0.0000 -0.0003 0.0021 -0.0005 -0.0001 -0.0020 0.0159 0.0025 -0.0507 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0031 0.0002 0.0000 -0.0017 0.0030 0.0021 -0.0406 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0004 0.0002 0.0000 -0.0014 0.0117 0.0010 -0.0344 53 FE2 3d2+ 0.0001 0.0001 -0.0002 0.0004 -0.0001 -0.0001 -0.0011 0.0093 0.0002 -0.0197 54 FE2 3d2+ -0.0001 0.0002 0.0001 0.0014 -0.0005 -0.0001 -0.0007 0.0059 0.0046 -0.0230 55 FE2 4f0 0.0002 0.0001 0.0001 0.0000 0.0000 0.0001 0.0005 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0009 0.0002 -0.0010 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0003 0.0000 59 H1 1s 0.0003 0.0011 -0.0001 0.0001 0.0002 -0.0003 -0.0740 0.0843 -0.1303 0.1779 60 H1 1s 0.0000 -0.0001 0.0012 0.0010 0.0007 -0.0007 -0.0016 0.0095 -0.0497 0.0786 61 H23 1s 0.0003 0.0011 -0.0001 -0.0003 0.0000 -0.0003 -0.1105 -0.1092 -0.2326 -0.1953 62 H23 1s 0.0008 -0.0013 0.0026 -0.0012 -0.0002 -0.0015 -0.0025 -0.0097 -0.0833 -0.0836 63 O1 1s -0.0002 -0.0004 -0.0010 0.0014 0.0048 -0.0032 0.2964 -0.3231 -0.0079 0.0549 64 O1 1s 0.0001 -0.0022 0.0046 -0.0040 -0.0050 0.0018 -0.3479 0.3854 0.0178 -0.0905 65 O1 2px -0.0001 0.0006 -0.0017 0.0019 0.0043 -0.0032 -0.0157 0.0273 -0.2776 0.3836 66 O1 2px -0.0008 0.0024 -0.0036 0.0010 0.0022 -0.0026 -0.0045 0.0059 -0.2253 0.3198 67 O1 2px -0.0001 0.0031 -0.0006 -0.0006 0.0005 0.0006 -0.0221 0.0116 -0.0210 0.0567 68 O1 2pz -0.0003 0.0028 -0.0014 0.0020 -0.0034 0.0007 0.0020 -0.0011 -0.0281 0.0196 69 O1 2pz 0.0001 0.0018 -0.0023 0.0034 -0.0027 0.0001 0.0012 -0.0031 -0.0186 0.0119 70 O1 2pz 0.0024 0.0045 -0.0048 0.0020 0.0012 -0.0027 0.0000 0.0002 0.0333 0.0054 71 O1 3d0 0.0001 0.0000 -0.0001 -0.0004 -0.0004 -0.0004 0.0034 -0.0038 0.0063 -0.0092 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0007 0.0000 0.0001 0.0016 -0.0013 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0076 0.0112 74 O23 1s -0.0004 -0.0018 -0.0018 -0.0014 -0.0036 -0.0075 0.4470 0.4243 -0.0056 -0.0547 75 O23 1s 0.0008 -0.0027 0.0083 0.0048 0.0047 0.0040 -0.5232 -0.5038 0.0249 0.0935 76 O23 2px 0.0002 0.0002 0.0016 0.0005 0.0004 0.0033 0.0089 0.0210 0.2515 0.1135 77 O23 2px 0.0008 -0.0016 0.0035 -0.0013 -0.0013 0.0020 0.0022 0.0046 0.2028 0.1019 78 O23 2px 0.0018 -0.0034 0.0007 -0.0037 0.0010 -0.0004 0.0141 0.0129 0.0229 0.0026 79 O23 2py 0.0003 0.0012 0.0027 0.0022 0.0034 0.0057 0.0185 0.0248 0.4249 0.4183 80 O23 2py 0.0016 -0.0019 0.0059 0.0016 0.0026 0.0032 0.0060 0.0057 0.3446 0.3450 81 O23 2py -0.0003 -0.0052 0.0024 0.0000 0.0001 -0.0015 0.0328 0.0158 0.0237 0.0660 82 O23 2pz -0.0003 0.0081 -0.0027 -0.0021 0.0038 0.0012 0.0042 0.0030 -0.0606 -0.0274 83 O23 2pz 0.0000 0.0060 -0.0042 -0.0043 0.0035 -0.0001 0.0032 0.0056 -0.0430 -0.0193 84 O23 2pz 0.0067 0.0093 -0.0116 -0.0057 0.0002 -0.0055 0.0003 -0.0079 0.0663 -0.0006 85 O23 3d2- 0.0003 0.0006 0.0011 0.0000 -0.0002 0.0013 -0.0156 -0.0143 -0.0112 -0.0116 86 O23 3d1- -0.0006 0.0006 -0.0017 -0.0014 0.0013 0.0015 0.0001 0.0001 -0.0029 -0.0017 87 O23 3d0 0.0001 0.0000 -0.0003 0.0005 0.0005 -0.0008 0.0051 0.0049 0.0111 0.0102 88 O23 3d1+ -0.0003 0.0003 -0.0010 0.0000 -0.0001 0.0008 -0.0002 -0.0001 -0.0018 -0.0005 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0011 -0.0008 0.0089 0.0090 0.0071 0.0041 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0010 -0.0015 -0.0019 -0.0005 0.0065 0.0016 91 N12 2px 0.0000 0.0001 0.0000 0.0000 0.0006 0.0014 0.0028 0.0010 -0.0137 -0.0038 92 N12 2px -0.0001 0.0002 -0.0010 0.0004 0.0021 0.0010 0.0040 -0.0074 -0.0090 0.0098 93 N12 2py 0.0000 0.0002 0.0000 0.0000 0.0012 0.0024 0.0050 0.0005 -0.0240 -0.0059 94 N12 2py 0.0009 0.0007 -0.0023 -0.0010 0.0010 0.0011 0.0033 0.0025 -0.0117 -0.0119 95 N12 2pz 0.0000 0.0011 -0.0001 0.0000 0.0012 0.0013 0.0048 0.0006 -0.0206 -0.0048 96 N12 2pz -0.0001 -0.0013 0.0012 -0.0003 0.0008 0.0046 0.0025 0.0002 -0.0199 -0.0022 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0011 -0.0001 0.0032 -0.0002 98 N3 2px 0.0000 -0.0002 0.0000 0.0000 0.0013 -0.0008 -0.0018 -0.0004 0.0080 -0.0011 99 N3 2px -0.0001 -0.0026 0.0011 -0.0003 -0.0004 0.0017 -0.0002 -0.0009 0.0000 -0.0004 100 N3 2pz 0.0001 0.0014 0.0000 0.0000 -0.0013 0.0002 0.0036 0.0010 -0.0153 0.0013 101 N3 2pz 0.0002 -0.0004 0.0004 0.0003 -0.0031 0.0018 0.0039 0.0020 -0.0168 -0.0010 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0001 -0.0019 -0.0007 0.0256 0.0123 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0029 0.0013 -0.0609 -0.0300 104 N45 2px -0.0023 -0.0005 0.0027 0.0019 0.0005 0.0004 0.0040 -0.0057 -0.0504 -0.0318 105 N45 2py 0.0001 -0.0008 0.0021 0.0014 -0.0001 0.0002 0.0052 0.0012 -0.1052 -0.0518 106 N45 2py -0.0035 -0.0006 0.0040 0.0027 -0.0004 0.0006 0.0051 0.0044 -0.0801 -0.0448 107 N45 2pz 0.0000 0.0005 -0.0016 -0.0012 0.0000 -0.0002 -0.0048 -0.0011 0.0861 0.0418 108 N45 2pz -0.0010 0.0021 -0.0029 0.0002 0.0002 -0.0008 0.0054 -0.0003 0.0810 0.0514 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0010 0.0003 0.0135 -0.0072 110 N6 2px 0.0000 0.0005 -0.0013 0.0015 0.0000 -0.0001 -0.0032 0.0006 0.0644 -0.0348 111 N6 2px 0.0016 0.0005 -0.0019 0.0014 0.0001 -0.0004 -0.0030 -0.0013 0.0521 -0.0387 112 N6 2pz 0.0000 0.0002 -0.0009 0.0010 0.0000 -0.0001 -0.0025 0.0002 0.0454 -0.0240 113 N6 2pz -0.0001 0.0009 -0.0016 0.0022 0.0001 -0.0004 0.0011 0.0010 0.0434 -0.0272 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8999 -0.8362 -0.8116 -0.7864 -0.7695 -0.7401 -0.7096 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0079 1.9997 1.0003 1 FE1 1s -0.0317 -0.0033 -0.0435 -0.0017 -0.0009 0.0085 0.0063 0.0013 0.0293 -0.0027 2 FE1 1s -0.0701 -0.0061 -0.0826 -0.0035 -0.0019 0.0131 0.0098 0.0029 0.0543 -0.0048 3 FE1 1s -0.0438 -0.0088 -0.1152 -0.0033 -0.0020 0.0303 0.0239 0.0026 0.0531 -0.0117 4 FE1 1s -0.0071 0.0182 0.0836 0.0033 0.0235 0.1615 0.0104 -0.0009 -0.1389 0.0394 5 FE1 1s 0.0136 -0.1569 -0.1062 0.0236 -0.0627 -0.4358 -0.0141 -0.0456 0.1632 0.0195 6 FE1 1s -0.0713 -0.0098 0.0069 -0.0018 -0.0058 0.0464 0.0604 -0.0070 -0.0082 0.0055 7 FE1 2px -0.0001 0.0019 -0.0013 0.0091 0.0043 0.0015 -0.0046 -0.0010 -0.0011 0.0003 8 FE1 2px -0.0008 0.0137 -0.0090 0.0647 0.0304 0.0107 -0.0325 -0.0072 -0.0079 0.0022 9 FE1 2px -0.0013 0.0109 -0.0085 0.0290 0.0189 0.0166 -0.0399 0.0041 -0.0019 0.0011 10 FE1 2px 0.0056 -0.0428 0.0108 -0.0856 0.0165 0.0046 0.0006 0.0001 0.0087 -0.0060 11 FE1 2px 0.0070 0.0407 0.0356 -0.0378 -0.0946 -0.0901 0.1929 -0.0227 -0.0031 -0.0025 12 FE1 2pz 0.0031 0.0000 -0.0037 0.0000 0.0009 0.0085 0.0031 0.0003 0.0009 -0.0002 13 FE1 2pz 0.0219 0.0003 -0.0260 0.0003 0.0067 0.0600 0.0223 0.0023 0.0054 -0.0010 14 FE1 2pz -0.0031 -0.0012 -0.0334 -0.0007 0.0067 0.0702 0.0281 -0.0001 0.0004 0.0018 15 FE1 2pz 0.1542 0.0004 0.0334 0.0008 -0.0303 -0.3272 -0.1070 0.0010 0.0865 -0.0437 16 FE1 2pz 0.1123 0.0408 0.1056 0.0035 0.0168 -0.1184 -0.1408 0.0176 -0.0087 -0.0177 17 FE1 3d0 -0.0394 -0.0113 -0.0798 -0.0309 -0.0031 -0.0783 -0.0560 0.0072 -0.8111 0.0734 18 FE1 3d0 -0.0264 -0.0061 -0.0268 -0.0120 -0.0019 -0.0230 -0.0153 -0.0031 -0.3316 0.0388 19 FE1 3d0 -0.1489 0.0315 0.0590 0.0009 0.0509 0.1980 -0.0304 0.0172 -0.1040 0.0146 20 FE1 3d1+ 0.0037 0.0080 0.0069 0.0326 -0.0099 -0.0157 0.0465 0.3166 0.0515 0.0063 21 FE1 3d1+ 0.0017 0.0052 0.0078 0.0179 -0.0163 -0.0237 0.0582 0.1005 0.0205 0.0028 22 FE1 3d1+ -0.0042 0.0634 -0.0033 0.0042 -0.1382 -0.0764 0.2269 -0.0493 -0.0096 0.0028 23 FE1 3d2+ -0.0007 0.0033 -0.0026 -0.0433 0.0478 0.0024 -0.0210 -0.5440 -0.0028 -0.0073 24 FE1 3d2+ 0.0002 0.0002 -0.0032 -0.0234 0.0457 0.0081 -0.0328 -0.1652 -0.0016 -0.0024 25 FE1 3d2+ -0.0123 0.0867 -0.0318 -0.0200 -0.0243 0.0390 -0.0384 0.0447 0.0092 0.0010 26 FE1 4f0 0.0007 0.0001 0.0010 0.0000 -0.0002 0.0011 0.0014 -0.0002 0.0007 0.0004 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0004 0.0000 0.0003 0.0000 0.0002 0.0001 0.0000 28 FE1 4f2+ 0.0001 -0.0001 0.0003 0.0016 -0.0015 0.0002 -0.0013 -0.0004 -0.0001 -0.0001 29 FE1 4f3+ 0.0008 0.0001 0.0007 0.0000 0.0002 0.0016 0.0007 -0.0001 -0.0004 0.0003 30 FE2 1s 0.0514 0.0026 0.0063 0.0004 0.0018 0.0129 0.0048 0.0001 -0.0012 0.0006 31 FE2 1s 0.1079 0.0049 0.0193 0.0014 0.0042 0.0263 0.0095 0.0004 -0.0017 0.0002 32 FE2 1s 0.1119 0.0086 -0.0056 -0.0005 0.0030 0.0356 0.0140 -0.0006 -0.0119 0.0067 33 FE2 1s -0.0969 -0.0471 -0.1663 -0.0046 -0.0416 -0.2538 -0.0529 -0.0023 0.0790 -0.0425 34 FE2 1s 0.0134 0.1680 0.1601 -0.0219 0.0740 0.4207 -0.0118 0.0486 -0.1494 -0.0223 35 FE2 1s 0.0403 0.0103 0.0232 0.0016 -0.0004 -0.0561 -0.0561 0.0054 0.0091 -0.0041 36 FE2 2px -0.0002 0.0093 -0.0002 -0.0085 -0.0004 0.0003 -0.0006 -0.0002 0.0000 0.0001 37 FE2 2px -0.0015 0.0671 -0.0017 -0.0612 -0.0031 0.0019 -0.0044 -0.0018 0.0001 0.0007 38 FE2 2px -0.0013 0.0471 -0.0018 -0.0166 -0.0075 0.0041 -0.0073 0.0057 0.0000 0.0001 39 FE2 2px 0.0019 -0.0860 -0.0006 0.1337 -0.0337 -0.0272 0.0553 -0.0177 -0.0039 0.0028 40 FE2 2px 0.0054 -0.2352 0.0099 0.0241 0.0922 0.0013 -0.0201 -0.0251 -0.0004 -0.0058 41 FE2 2pz -0.0083 0.0002 0.0086 0.0003 0.0008 0.0037 0.0011 0.0002 0.0015 -0.0007 42 FE2 2pz -0.0595 0.0017 0.0624 0.0023 0.0058 0.0265 0.0076 0.0012 0.0105 -0.0053 43 FE2 2pz -0.0545 -0.0004 0.0395 0.0014 0.0037 0.0211 0.0076 -0.0017 -0.0025 0.0056 44 FE2 2pz 0.2853 0.0095 -0.1922 -0.0099 -0.0302 -0.2191 -0.0605 0.0082 0.0411 -0.0443 45 FE2 2pz 0.1597 0.0336 -0.0386 -0.0064 -0.0044 0.0165 -0.0353 0.0097 -0.0129 -0.0062 46 FE2 3d0 0.0154 0.0022 0.0233 0.0002 0.0065 0.0368 0.0131 0.2217 -0.0567 -0.8251 47 FE2 3d0 0.0115 0.0034 0.0173 0.0004 0.0011 0.0041 -0.0021 0.0539 -0.0236 -0.1971 48 FE2 3d0 0.1375 -0.0311 0.0219 0.0022 0.0070 -0.1612 -0.0057 -0.0174 0.0007 -0.0007 49 FE2 3d1+ -0.0048 0.0803 -0.0038 0.0671 -0.0437 0.0052 -0.0059 -0.1528 0.0005 0.1541 50 FE2 3d1+ -0.0049 0.0889 -0.0028 0.0358 -0.0424 0.0049 -0.0059 -0.0258 -0.0005 0.0363 51 FE2 3d1+ -0.0030 0.2031 -0.0194 0.0130 -0.1288 -0.0255 0.0679 0.0163 0.0000 -0.0011 52 FE2 3d2+ -0.0028 0.0681 -0.0046 0.0673 0.0296 -0.0161 0.0324 -0.5876 -0.0029 -0.3418 53 FE2 3d2+ -0.0015 0.0690 -0.0049 0.0369 0.0128 -0.0125 0.0249 -0.1280 -0.0017 -0.0764 54 FE2 3d2+ -0.0151 0.0404 0.0097 0.0562 0.0588 0.0363 -0.0964 0.0506 -0.0021 0.0128 55 FE2 4f0 0.0000 0.0009 0.0013 0.0000 0.0000 0.0012 0.0003 -0.0002 -0.0017 0.0010 56 FE2 4f1+ -0.0003 -0.0012 0.0002 -0.0004 0.0003 0.0001 0.0000 0.0002 0.0000 -0.0002 57 FE2 4f2+ -0.0005 -0.0007 0.0003 0.0013 0.0018 -0.0004 0.0010 0.0010 0.0000 0.0005 58 FE2 4f3+ 0.0001 0.0000 -0.0013 -0.0001 -0.0002 -0.0010 -0.0003 0.0000 0.0005 -0.0002 59 H1 1s -0.0340 0.0160 0.0053 0.0107 -0.0363 -0.0018 -0.0241 -0.0201 -0.0222 -0.0072 60 H1 1s -0.0299 -0.0679 0.0467 0.0012 -0.0280 -0.0336 0.0557 -0.0428 -0.0164 -0.0051 61 H23 1s -0.0738 -0.0185 0.0219 -0.0140 0.0335 -0.0358 0.0081 0.0275 -0.0229 -0.0158 62 H23 1s -0.0725 0.0701 0.0574 0.0006 0.0322 -0.0038 -0.0858 0.0462 -0.0102 -0.0005 63 O1 1s -0.0185 -0.0118 0.0119 0.0158 -0.0277 -0.0169 -0.0036 -0.0463 -0.0085 -0.0065 64 O1 1s 0.0286 -0.0375 -0.0014 -0.0309 0.0601 -0.0049 0.0807 0.0771 0.0330 0.0138 65 O1 2px -0.0792 0.0249 0.0185 0.0279 -0.0774 -0.0110 -0.0413 -0.0503 -0.0292 -0.0166 66 O1 2px -0.0593 0.0533 -0.0052 0.0215 -0.0584 0.0133 -0.0604 -0.0578 -0.0420 -0.0184 67 O1 2px 0.0050 0.0995 -0.0446 0.0070 0.0086 0.0369 -0.0978 0.0000 -0.0245 0.0016 68 O1 2pz 0.1197 -0.0117 0.2205 -0.4474 0.0493 0.2174 0.0091 -0.0161 -0.0485 0.0183 69 O1 2pz 0.1008 0.0159 0.1699 -0.3692 0.0184 0.1740 0.0176 -0.0053 -0.0427 0.0156 70 O1 2pz -0.1489 -0.1033 0.0705 -0.0317 0.1554 0.3217 -0.0783 0.0258 -0.0721 0.0101 71 O1 3d0 0.0003 -0.0017 -0.0010 0.0022 0.0026 -0.0016 0.0020 0.0008 0.0031 0.0001 72 O1 3d1+ -0.0023 -0.0034 -0.0014 0.0005 0.0026 0.0015 -0.0018 0.0020 -0.0007 0.0004 73 O1 3d2+ -0.0013 0.0006 -0.0003 0.0003 -0.0016 -0.0003 -0.0006 -0.0022 -0.0031 -0.0003 74 O23 1s -0.0412 0.0094 0.0216 -0.0161 0.0235 -0.0344 -0.0278 0.0501 0.0050 -0.0067 75 O23 1s 0.0500 0.0415 -0.0234 0.0350 -0.0469 0.0886 -0.0345 -0.0864 0.0366 0.0119 76 O23 2px 0.0883 -0.1470 -0.0038 0.0347 -0.6388 0.2115 -0.2661 -0.0951 0.0121 -0.0221 77 O23 2px 0.0641 -0.0948 0.0082 0.0302 -0.5251 0.1798 -0.2523 -0.0944 0.0247 -0.0178 78 O23 2px -0.0277 0.2047 -0.0195 0.0301 -0.0731 0.1230 -0.2775 0.0604 0.0314 0.0103 79 O23 2py 0.1502 0.1204 -0.0621 0.0186 0.2855 -0.0344 0.1542 -0.0201 0.0043 0.0491 80 O23 2py 0.1149 0.1223 -0.0255 0.0170 0.2315 -0.0526 0.1068 -0.0327 0.0302 0.0505 81 O23 2py 0.0013 0.0025 0.0336 -0.0076 0.0261 -0.0330 0.0729 -0.0397 0.0336 0.0025 82 O23 2pz 0.2251 0.0646 0.3977 0.4708 0.0412 0.3604 0.1822 -0.0063 -0.1524 0.0792 83 O23 2pz 0.1951 0.0226 0.3023 0.3886 0.0523 0.3032 0.1361 -0.0136 -0.1350 0.0699 84 O23 2pz -0.3156 0.2325 0.1051 0.0105 -0.0595 0.5238 0.2850 0.0092 -0.1547 0.0176 85 O23 3d2- -0.0026 -0.0007 -0.0002 -0.0007 0.0028 -0.0015 0.0019 0.0029 -0.0042 -0.0004 86 O23 3d1- 0.0041 -0.0038 0.0023 0.0007 0.0009 -0.0002 -0.0038 0.0014 0.0019 -0.0009 87 O23 3d0 0.0007 0.0015 -0.0028 -0.0023 -0.0026 -0.0001 -0.0021 -0.0011 0.0051 0.0002 88 O23 3d1+ 0.0027 0.0007 0.0012 0.0003 0.0034 -0.0009 0.0014 0.0021 0.0009 -0.0003 89 O23 3d2+ 0.0015 0.0001 0.0001 0.0002 0.0009 0.0001 0.0010 -0.0001 0.0023 0.0006 90 N12 1s 0.0180 0.0008 0.0722 -0.0052 -0.0358 -0.1071 0.0259 -0.0048 0.0028 -0.0023 91 N12 2px -0.0437 0.0007 -0.1697 0.0077 0.0888 0.2574 -0.0656 0.0154 -0.0006 0.0052 92 N12 2px -0.0538 -0.0066 -0.1603 0.0407 0.1518 0.3031 -0.1821 0.0442 -0.0175 0.0051 93 N12 2py -0.0761 0.0018 -0.2957 0.0268 0.1536 0.4498 -0.1208 0.0317 -0.0029 0.0094 94 N12 2py -0.0932 0.0268 -0.2645 0.0143 0.1500 0.4458 -0.1308 0.0573 -0.0285 0.0096 95 N12 2pz -0.0644 0.0022 -0.2430 0.0205 0.1282 0.3588 -0.1008 0.0235 -0.0209 0.0092 96 N12 2pz -0.0590 -0.0152 -0.2897 0.0164 0.1443 0.4550 -0.0829 0.0439 0.0010 0.0126 97 N3 1s 0.0076 0.0046 0.0244 0.0091 0.0307 -0.0135 -0.0898 0.0069 0.0054 -0.0020 98 N3 2px 0.0208 0.0135 0.0650 0.0242 0.0809 -0.0379 -0.2416 0.0176 0.0040 -0.0043 99 N3 2px 0.0247 0.0135 0.0218 0.0288 0.0965 -0.0030 -0.2605 0.0435 0.0235 -0.0037 100 N3 2pz -0.0398 -0.0277 -0.1209 -0.0499 -0.1663 0.0631 0.4799 -0.0476 -0.0279 0.0100 101 N3 2pz -0.0405 -0.0183 -0.1533 -0.0549 -0.2064 0.0847 0.6040 -0.0835 -0.0241 0.0120 102 N45 1s -0.0837 -0.0742 0.0535 0.0046 0.0255 0.0168 0.0102 -0.0075 -0.0044 0.0022 103 N45 2px 0.2076 0.1838 -0.1317 -0.0061 -0.0601 -0.0464 -0.0250 0.0195 0.0099 -0.0051 104 N45 2px 0.1801 0.3182 -0.1171 -0.0474 -0.1251 -0.0624 -0.0053 0.0326 0.0093 -0.0015 105 N45 2py 0.3582 0.3311 -0.2277 -0.0258 -0.1111 -0.0775 -0.0489 0.0407 0.0179 -0.0047 106 N45 2py 0.2929 0.2754 -0.1677 0.0027 -0.0688 -0.0879 -0.0642 0.0472 0.0128 -0.0026 107 N45 2pz -0.2889 -0.2739 0.1790 0.0201 0.0865 0.0591 0.0364 -0.0334 -0.0113 0.0109 108 N45 2pz -0.3261 -0.2973 0.2671 0.0167 0.1421 0.1011 0.0544 -0.0450 -0.0434 0.0026 109 N6 1s -0.0459 0.0753 0.0217 -0.0024 -0.0185 0.0127 -0.0013 0.0067 -0.0022 0.0021 110 N6 2px -0.2267 0.3797 0.1057 -0.0147 -0.0898 0.0671 -0.0083 0.0415 -0.0105 0.0103 111 N6 2px -0.1998 0.4350 0.0781 -0.0169 -0.0989 0.0845 -0.0171 0.0634 -0.0097 0.0143 112 N6 2pz -0.1578 0.2725 0.0702 -0.0129 -0.0617 0.0437 -0.0064 0.0285 -0.0056 0.0092 113 N6 2pz -0.1739 0.2975 0.1031 -0.0088 -0.0813 0.0554 0.0179 0.0368 -0.0188 0.0083 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2037 -0.1736 -0.1656 -0.1407 -0.1295 -0.1051 -0.0907 Occ. No. 0.9850 1.0150 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0005 -0.0015 -0.0001 0.0054 0.0167 -0.0015 0.0007 0.0001 -0.0042 -0.0208 2 FE1 1s -0.0017 -0.0032 0.0006 0.0161 0.0353 -0.0024 0.0057 0.0001 -0.0106 -0.0469 3 FE1 1s 0.0018 -0.0035 -0.0036 -0.0058 0.0408 -0.0071 -0.0140 0.0014 -0.0026 -0.0417 4 FE1 1s -0.0113 0.0138 0.0127 -0.0286 -0.3793 0.0596 0.0892 -0.0693 -0.0046 0.6936 5 FE1 1s 0.0396 -0.0223 -0.0031 -1.9985 1.8987 -0.4177 0.2061 0.2584 3.0272 -0.7490 6 FE1 1s 0.0031 0.0016 -0.0042 -0.0842 -0.5529 0.0541 -1.1160 -0.1444 3.0417 -2.4574 7 FE1 2px 0.0011 0.0006 -0.0017 0.0001 0.0001 0.0017 -0.0001 -0.0019 -0.0004 0.0008 8 FE1 2px 0.0079 0.0044 -0.0127 0.0006 0.0007 0.0121 -0.0009 -0.0137 -0.0025 0.0057 9 FE1 2px -0.0012 -0.0011 0.0014 0.0010 -0.0042 -0.0104 -0.0020 0.0021 -0.0021 0.0086 10 FE1 2px 0.0067 -0.0295 0.0419 -0.0071 0.0545 0.2846 0.0022 -0.1153 -0.0071 -0.1027 11 FE1 2px 0.0105 0.0167 -0.0357 -0.0412 0.0318 0.2593 -0.3224 2.1980 -0.0205 -0.0878 12 FE1 2pz -0.0002 -0.0003 0.0002 -0.0011 0.0003 -0.0002 0.0030 0.0003 0.0028 -0.0001 13 FE1 2pz -0.0017 -0.0023 0.0017 -0.0078 0.0020 -0.0011 0.0220 0.0020 0.0201 -0.0007 14 FE1 2pz -0.0006 -0.0002 0.0010 -0.0083 -0.0162 0.0028 -0.0111 -0.0025 0.0005 0.0230 15 FE1 2pz 0.0186 -0.0029 -0.0184 0.0177 0.1863 -0.0371 0.1954 0.0708 0.1210 -0.3451 16 FE1 2pz -0.0063 0.0011 0.0046 0.6272 -0.6819 0.1620 -1.1060 -0.2093 -2.3193 1.7071 17 FE1 3d0 -0.0477 -0.0206 0.0450 -0.0003 0.0213 -0.0048 0.0250 0.0033 0.0142 -0.0305 18 FE1 3d0 -0.0178 -0.0040 0.0167 0.0131 0.0038 -0.0044 0.0105 0.0015 -0.0112 -0.0117 19 FE1 3d0 -0.0211 -0.0005 0.0204 0.1424 -0.1519 0.0590 0.0948 -0.0265 0.0596 0.0163 20 FE1 3d1+ -0.5351 -0.5350 0.3175 -0.0005 -0.0024 -0.0092 -0.0072 -0.0176 -0.0064 0.0049 21 FE1 3d1+ -0.1733 -0.1744 0.0958 -0.0001 -0.0028 -0.0191 -0.0058 0.0064 -0.0037 0.0036 22 FE1 3d1+ 0.0099 0.0550 -0.0933 0.0043 -0.0344 -0.0578 0.0969 -0.3552 0.0448 0.0982 23 FE1 3d2+ -0.3076 -0.3058 -0.5450 -0.0004 0.0030 0.0166 0.0056 -0.0009 0.0046 -0.0029 24 FE1 3d2+ -0.0940 -0.0999 -0.1603 -0.0014 0.0066 0.0065 -0.0001 -0.0105 -0.0005 -0.0141 25 FE1 3d2+ -0.0393 0.0055 0.0124 0.0052 -0.0464 0.1011 0.0104 0.1941 0.0300 0.1754 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0000 0.0001 -0.0001 -0.0005 -0.0005 27 FE1 4f1+ 0.0001 0.0003 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 28 FE1 4f2+ 0.0001 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0001 0.0002 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0001 30 FE2 1s -0.0003 0.0003 -0.0001 0.0188 0.0175 -0.0006 -0.0120 0.0014 -0.0242 -0.0382 31 FE2 1s -0.0002 0.0002 -0.0005 0.0466 0.0394 -0.0018 -0.0239 0.0035 -0.0555 -0.0898 32 FE2 1s -0.0027 0.0022 0.0010 0.0263 0.0396 0.0005 -0.0388 0.0018 -0.0532 -0.0760 33 FE2 1s 0.0213 -0.0121 -0.0130 -0.2829 -0.2003 0.0092 0.1430 -0.0271 0.3796 0.5150 34 FE2 1s -0.0424 0.0189 0.0075 1.6713 -1.4467 0.4005 -0.9809 -0.2924 -2.1552 2.8135 35 FE2 1s -0.0031 0.0006 0.0017 -0.4408 -0.3052 0.0333 1.3569 0.1465 -3.6921 0.9345 36 FE2 2px 0.0015 -0.0006 0.0008 -0.0002 0.0008 0.0041 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0110 -0.0043 0.0055 -0.0013 0.0055 0.0300 -0.0017 0.0000 0.0023 -0.0008 38 FE2 2px -0.0049 0.0060 -0.0032 -0.0018 0.0016 -0.0018 -0.0044 0.0122 0.0007 -0.0002 39 FE2 2px -0.0169 0.0181 -0.0396 0.0366 -0.0282 0.0776 0.0891 -0.2370 -0.0174 -0.0258 40 FE2 2px 0.0307 -0.0322 0.0369 -0.0516 -0.0839 -1.7435 0.0214 -1.1898 -0.0006 0.1077 41 FE2 2pz 0.0002 -0.0001 -0.0002 -0.0023 0.0022 -0.0003 -0.0010 -0.0003 0.0007 -0.0003 42 FE2 2pz 0.0014 -0.0008 -0.0016 -0.0167 0.0164 -0.0025 -0.0074 -0.0022 0.0048 -0.0022 43 FE2 2pz -0.0009 0.0009 0.0011 0.0322 0.0008 -0.0026 0.0131 0.0010 -0.0222 -0.0274 44 FE2 2pz 0.0117 -0.0032 -0.0149 -0.3479 0.0914 0.0343 -0.2659 0.0001 0.1523 0.2150 45 FE2 2pz -0.0092 0.0047 0.0002 1.4380 -1.3315 0.1171 0.7780 0.0279 -1.6265 0.8888 46 FE2 3d0 0.1513 -0.1579 -0.2066 0.0173 -0.0183 0.0003 0.0191 0.0009 -0.0162 0.0140 47 FE2 3d0 0.0348 -0.0378 -0.0495 -0.0018 0.0003 -0.0003 0.0156 -0.0031 0.0036 0.0116 48 FE2 3d0 0.0246 -0.0070 0.0023 -0.1651 0.1266 -0.0409 -0.0427 0.1152 0.1919 -0.2102 49 FE2 3d1+ 0.6154 -0.6200 0.1464 0.0015 -0.0032 -0.0202 0.0026 -0.0214 -0.0031 0.0006 50 FE2 3d1+ 0.1264 -0.1335 0.0209 -0.0002 0.0021 0.0123 -0.0002 -0.0028 0.0000 -0.0062 51 FE2 3d1+ -0.0549 0.0710 -0.0759 -0.0224 -0.0081 -0.2716 0.0335 -0.2250 0.0306 0.0020 52 FE2 3d2+ -0.0964 0.0993 0.5900 0.0007 0.0006 0.0117 0.0011 -0.0033 0.0015 0.0089 53 FE2 3d2+ -0.0276 0.0317 0.1214 -0.0037 0.0050 0.0112 -0.0013 0.0075 0.0031 -0.0053 54 FE2 3d2+ -0.0279 0.0001 -0.0043 0.0291 -0.0451 -0.1674 0.0096 -0.1541 -0.0267 0.0828 55 FE2 4f0 -0.0004 0.0003 0.0002 -0.0001 -0.0007 -0.0001 0.0006 -0.0001 -0.0001 0.0009 56 FE2 4f1+ -0.0005 0.0007 0.0001 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0006 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 -0.0001 0.0001 0.0004 -0.0001 -0.0006 -0.0001 -0.0001 -0.0004 59 H1 1s 0.0252 -0.0035 -0.0072 -0.0067 -0.0201 -0.0011 0.0162 0.0097 0.0249 0.0278 60 H1 1s 0.0362 -0.0031 -0.0109 0.0396 0.0563 -0.0640 -0.0333 0.0076 -0.1012 -0.1104 61 H23 1s -0.0223 -0.0020 0.0019 -0.0153 -0.0356 0.0044 0.0296 -0.0069 0.0459 0.0634 62 H23 1s -0.0368 0.0015 0.0103 0.1076 0.0688 0.0377 -0.0022 -0.0097 -0.1903 -0.2657 63 O1 1s 0.0346 -0.0072 -0.0129 -0.0198 -0.0486 -0.0279 0.0253 0.0268 0.0333 0.0434 64 O1 1s -0.0453 0.0040 0.0299 0.0708 0.1556 0.1541 -0.0630 -0.1268 -0.1250 -0.1796 65 O1 2px 0.0542 -0.0166 -0.0108 0.0145 0.0279 0.0418 -0.0022 -0.0480 -0.0161 0.0030 66 O1 2px 0.0597 -0.0130 -0.0178 -0.0117 0.0327 0.0898 -0.0286 -0.0915 -0.0113 0.0198 67 O1 2px 0.0027 0.0052 -0.0046 -0.1337 -0.1893 0.3652 0.1143 -0.1243 0.3142 0.3447 68 O1 2pz 0.0265 -0.0331 0.1066 -0.0226 -0.0093 -0.0465 0.0368 -0.0418 0.0150 0.0332 69 O1 2pz 0.0186 -0.0300 0.1029 -0.0369 -0.0237 -0.0700 0.0532 -0.0481 0.0345 0.0710 70 O1 2pz -0.0058 -0.0391 0.0727 0.2515 -0.1551 -0.2278 -0.0120 -0.4853 -0.2174 0.0016 71 O1 3d0 -0.0023 -0.0005 -0.0004 -0.0005 -0.0008 -0.0035 -0.0017 0.0020 -0.0010 0.0004 72 O1 3d1+ -0.0006 -0.0018 0.0035 0.0011 -0.0011 0.0014 -0.0003 0.0009 -0.0005 0.0005 73 O1 3d2+ 0.0022 0.0005 -0.0015 0.0010 0.0024 0.0028 -0.0007 -0.0023 -0.0006 -0.0005 74 O23 1s -0.0325 0.0043 0.0110 -0.0379 -0.0855 0.0361 0.0519 -0.0216 0.0614 0.1034 75 O23 1s 0.0421 0.0010 -0.0269 0.1336 0.2514 -0.1762 -0.1822 0.1109 -0.2565 -0.3524 76 O23 2px -0.0701 -0.0114 0.0126 -0.0115 -0.0030 0.0807 0.0088 -0.0715 0.0051 -0.0229 77 O23 2px -0.0703 -0.0134 0.0064 0.0123 0.0034 0.0464 0.0273 -0.0476 -0.0086 -0.0668 78 O23 2px -0.0697 0.0097 0.0012 0.2527 0.0517 0.5652 0.2075 -0.3263 -0.2283 -0.2120 79 O23 2py 0.0946 -0.0006 -0.0075 -0.0202 -0.0463 0.0113 0.0246 -0.0081 0.0303 0.0436 80 O23 2py 0.1001 0.0077 -0.0162 0.0292 -0.0406 0.0666 0.0973 -0.0595 0.0200 0.0027 81 O23 2py 0.0387 0.0074 -0.0154 0.2659 0.3701 -0.0148 -0.0252 0.0439 -0.5057 -1.2040 82 O23 2pz -0.0489 0.0456 -0.0821 -0.0457 -0.0071 0.0405 0.0694 0.0445 0.0431 0.0660 83 O23 2pz -0.0406 0.0391 -0.0818 -0.0767 -0.0226 0.0545 0.0888 0.0476 0.0768 0.1316 84 O23 2pz -0.0507 0.0565 -0.0551 0.4122 -0.1949 0.4956 -0.1352 0.3030 -0.3003 -0.0314 85 O23 3d2- -0.0008 0.0002 0.0013 0.0014 0.0032 -0.0039 -0.0021 0.0026 -0.0009 -0.0015 86 O23 3d1- -0.0009 -0.0025 0.0021 -0.0019 0.0022 0.0003 -0.0006 0.0002 -0.0002 -0.0006 87 O23 3d0 0.0026 0.0007 0.0004 -0.0007 -0.0004 0.0038 -0.0026 -0.0025 -0.0017 0.0017 88 O23 3d1+ 0.0011 0.0004 0.0023 -0.0013 0.0013 0.0013 0.0000 0.0025 0.0005 -0.0010 89 O23 3d2+ 0.0027 0.0021 -0.0001 -0.0008 -0.0021 -0.0004 0.0012 0.0006 0.0006 -0.0004 90 N12 1s 0.0040 0.0030 -0.0084 0.0077 0.0268 0.0026 0.0259 -0.0045 0.0095 -0.0346 91 N12 2px -0.0174 -0.0154 0.0241 -0.0089 -0.0188 -0.0162 0.0051 0.0582 0.0127 0.0202 92 N12 2px -0.0181 -0.0263 0.0645 0.0078 0.0098 -0.0010 0.0686 -0.0246 0.0522 -0.0550 93 N12 2py -0.0165 -0.0108 0.0444 -0.0148 -0.0291 -0.0005 0.0244 -0.0388 0.0238 0.0587 94 N12 2py -0.0428 -0.0232 0.0626 0.0173 -0.0262 0.0186 0.1638 -0.1398 0.1287 0.1013 95 N12 2pz -0.0191 -0.0146 0.0342 -0.0048 -0.0347 0.0050 -0.0650 -0.0239 -0.0642 0.0996 96 N12 2pz -0.0246 -0.0272 0.0634 -0.0116 -0.0076 -0.0012 -0.0139 -0.0838 -0.0574 0.0872 97 N3 1s -0.0036 -0.0037 0.0087 0.0039 0.0113 -0.0075 0.0071 0.0093 0.0019 -0.0152 98 N3 2px -0.0062 -0.0056 0.0222 0.0062 0.0004 -0.0076 -0.0346 0.0012 -0.0315 0.0206 99 N3 2px -0.0218 -0.0207 0.0500 -0.0113 -0.0237 0.0111 -0.0933 -0.1539 -0.0955 0.0880 100 N3 2pz 0.0233 0.0230 -0.0557 -0.0094 -0.0182 0.0142 0.0056 0.0094 0.0015 0.0481 101 N3 2pz 0.0361 0.0434 -0.1004 -0.0237 -0.0044 0.0148 0.0493 0.0827 0.0433 0.0532 102 N45 1s 0.0088 -0.0078 0.0090 0.0477 0.0050 0.0156 0.0057 0.0049 -0.0325 -0.0421 103 N45 2px -0.0269 0.0256 -0.0246 -0.0183 -0.0403 -0.1118 0.0248 -0.0372 0.0167 0.0231 104 N45 2px -0.0430 0.0521 -0.0582 0.0276 -0.0785 -0.1331 0.1092 -0.0510 -0.0001 -0.0487 105 N45 2py -0.0423 0.0385 -0.0447 -0.0315 -0.0478 0.0528 0.0401 0.0474 0.0613 0.1199 106 N45 2py -0.0460 0.0380 -0.0425 0.0666 -0.1184 0.1537 0.1612 0.1505 0.0690 0.2216 107 N45 2pz 0.0353 -0.0332 0.0364 0.1071 -0.0445 0.0024 0.0798 0.0256 -0.1220 -0.0471 108 N45 2pz 0.0583 -0.0531 0.0584 0.0615 0.0656 -0.0209 0.0008 0.1030 -0.2371 -0.2669 109 N6 1s -0.0099 0.0089 -0.0083 0.0242 -0.0009 -0.0163 0.0032 0.0008 -0.0178 -0.0196 110 N6 2px -0.0544 0.0493 -0.0473 0.0195 0.0261 -0.0120 -0.0243 0.0198 -0.0332 -0.0531 111 N6 2px -0.0791 0.0699 -0.0666 -0.0119 0.0602 0.0916 -0.0892 0.0505 -0.0530 -0.0667 112 N6 2pz -0.0395 0.0370 -0.0315 0.0545 -0.0255 -0.0005 0.0462 -0.0033 -0.0621 -0.0399 113 N6 2pz -0.0501 0.0524 -0.0516 0.0370 0.0108 0.0305 0.0435 -0.0017 -0.1076 -0.1452 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0818 -0.0575 -0.0482 -0.0377 -0.0318 -0.0144 -0.0063 0.0107 0.0169 0.0261 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0039 -0.0008 0.0014 -0.0008 -0.0065 -0.0073 0.0026 0.0214 0.0063 -0.0021 2 FE1 1s -0.0081 -0.0017 0.0050 0.0010 -0.0117 -0.0161 0.0047 0.0373 -0.0043 0.0088 3 FE1 1s -0.0100 -0.0023 -0.0049 -0.0136 -0.0235 -0.0157 0.0110 0.0893 0.0831 -0.0582 4 FE1 1s 0.1787 -0.0359 0.2993 0.1328 -0.3130 -0.2274 -0.6744 -0.3542 -1.9144 1.2904 5 FE1 1s 0.2037 0.1472 3.9489 -0.1883 2.7683 0.4318 -1.7211 -4.7963 2.0911 -1.8928 6 FE1 1s -0.2996 0.3167 2.0418 0.1786 0.4731 0.2634 -0.2268 -2.0403 0.1372 -0.3697 7 FE1 2px -0.0022 0.0010 0.0004 -0.0012 0.0007 0.0019 0.0009 -0.0004 -0.0010 -0.0014 8 FE1 2px -0.0158 0.0073 0.0027 -0.0085 0.0052 0.0141 0.0063 -0.0029 -0.0075 -0.0104 9 FE1 2px -0.0183 0.0027 0.0014 -0.0162 -0.0042 0.0004 -0.0032 -0.0121 0.0040 0.0074 10 FE1 2px 0.4684 -0.2720 -0.0175 0.3538 -0.0020 0.2602 0.0546 0.0256 -0.0554 -0.0543 11 FE1 2px 0.1478 1.2515 0.0296 0.0648 0.4171 0.5136 0.2767 0.7545 -0.7144 -0.8776 12 FE1 2pz 0.0006 -0.0009 -0.0003 0.0000 0.0014 -0.0032 -0.0043 0.0055 -0.0069 0.0011 13 FE1 2pz 0.0041 -0.0065 -0.0024 -0.0003 0.0103 -0.0232 -0.0311 0.0399 -0.0499 0.0083 14 FE1 2pz 0.0088 -0.0075 0.0029 0.0050 0.0437 -0.0133 -0.0268 -0.0085 0.0215 -0.0121 15 FE1 2pz -0.0947 0.0410 -0.2886 -0.1508 -0.2789 0.2259 0.8342 0.4699 0.0374 -0.1799 16 FE1 2pz 0.2326 -0.3194 -1.2903 -0.0859 -1.0567 -0.4965 0.0495 3.6813 -1.1605 1.2562 17 FE1 3d0 -0.0057 0.0021 0.0179 -0.0016 -0.0401 -0.0094 -0.0133 0.0966 0.0595 0.0152 18 FE1 3d0 -0.0033 0.0026 0.0311 -0.0017 -0.0352 -0.0135 -0.0701 0.0378 0.0109 0.0087 19 FE1 3d0 -0.0101 0.0279 -0.3781 0.2221 0.4340 0.0493 0.2405 -0.9120 0.5836 -0.0296 20 FE1 3d1+ 0.0126 -0.0323 0.0014 0.0017 0.0048 0.0680 -0.0008 -0.0128 -0.0042 0.0014 21 FE1 3d1+ -0.0132 0.0024 0.0008 -0.0069 0.0136 0.0439 -0.0004 -0.0003 -0.0017 -0.0024 22 FE1 3d1+ -0.1550 0.0170 -0.0134 0.1196 -0.2611 -0.1877 -0.1496 -0.1991 0.1251 0.3624 23 FE1 3d2+ -0.0081 0.0186 -0.0015 -0.0110 0.0140 0.0342 -0.0072 0.0251 -0.0065 -0.0145 24 FE1 3d2+ 0.0138 -0.0283 0.0021 -0.0159 0.0243 0.0277 0.0092 0.0261 -0.0071 -0.0306 25 FE1 3d2+ -0.2300 0.6417 -0.0355 0.3974 -0.2475 -0.0264 -0.1865 -0.1376 0.0313 0.4016 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0006 0.0009 0.0026 -0.0008 0.0003 0.0007 27 FE1 4f1+ 0.0003 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 28 FE1 4f2+ 0.0003 0.0003 0.0000 -0.0003 -0.0001 -0.0016 0.0001 -0.0004 0.0008 0.0003 29 FE1 4f3+ 0.0001 -0.0001 0.0005 0.0000 -0.0005 -0.0003 0.0006 -0.0009 -0.0012 0.0006 30 FE2 1s -0.0031 -0.0033 0.0034 0.0087 0.0542 0.0059 0.0709 0.0288 0.0363 0.0758 31 FE2 1s -0.0089 -0.0074 0.0018 0.0179 0.1209 0.0116 0.1400 0.0560 0.0700 0.1619 32 FE2 1s 0.0008 -0.0082 0.0320 0.0289 0.1412 0.0208 0.2556 0.1076 0.1402 0.2263 33 FE2 1s 0.0529 -0.0070 -0.0998 -0.0703 -0.3984 -0.3940 -2.7556 -1.0434 -1.6766 -1.3624 34 FE2 1s 0.3762 -0.3959 -3.6746 0.2545 -1.3097 -0.3744 3.5450 6.3495 0.3673 2.2393 35 FE2 1s -0.0788 -0.1810 -2.1904 -0.2229 -1.0596 -0.1386 0.1196 1.6327 -0.4017 0.1910 36 FE2 2px -0.0019 -0.0001 -0.0001 -0.0051 0.0037 0.0048 0.0012 0.0036 -0.0025 -0.0075 37 FE2 2px -0.0139 -0.0010 -0.0008 -0.0377 0.0273 0.0351 0.0088 0.0268 -0.0184 -0.0554 38 FE2 2px -0.0052 0.0060 -0.0014 0.0009 0.0159 0.0279 0.0044 0.0163 -0.0133 -0.0285 39 FE2 2px 0.2543 -0.3589 0.0198 0.0488 -0.3601 -0.5143 -0.1333 -0.4033 0.3315 0.6748 40 FE2 2px -1.2092 -0.3428 0.0937 -1.4621 0.5150 -0.5297 0.2578 0.0667 0.0251 -0.5603 41 FE2 2pz -0.0013 0.0012 -0.0018 -0.0019 -0.0111 0.0020 0.0027 -0.0012 0.0021 -0.0037 42 FE2 2pz -0.0092 0.0086 -0.0133 -0.0140 -0.0820 0.0151 0.0199 -0.0086 0.0152 -0.0274 43 FE2 2pz -0.0096 0.0054 0.0003 -0.0018 -0.0183 0.0034 -0.0209 -0.0421 0.0037 0.0023 44 FE2 2pz 0.1703 -0.1482 0.0434 0.1020 0.8381 -0.1719 0.2208 0.9907 -0.4109 0.4694 45 FE2 2pz -0.1307 -0.0786 -3.0742 -0.3232 -2.0500 0.1162 1.7952 2.2855 -0.3320 0.3621 46 FE2 3d0 0.0047 0.0035 0.0739 0.0041 -0.0139 0.0011 -0.0116 -0.0023 0.0322 -0.0012 47 FE2 3d0 -0.0008 0.0080 0.0354 0.0048 -0.0727 -0.0099 -0.0460 0.0000 -0.0385 0.0130 48 FE2 3d0 0.0229 -0.1625 -0.5547 -0.3063 0.9094 0.2287 1.2473 0.8539 -0.1588 -0.2234 49 FE2 3d1+ 0.0089 0.0448 -0.0017 0.0063 -0.0002 -0.0084 -0.0036 -0.0035 0.0034 0.0175 50 FE2 3d1+ 0.0330 -0.0057 -0.0041 0.0078 0.0027 0.0115 -0.0002 0.0040 -0.0023 -0.0183 51 FE2 3d1+ -0.1225 -0.3203 0.0599 -0.2430 -0.0500 -0.1251 0.1057 0.0190 -0.0384 -0.1606 52 FE2 3d2+ -0.0527 -0.0229 0.0056 -0.0100 0.0005 -0.0087 0.0052 -0.0007 -0.0041 -0.0003 53 FE2 3d2+ 0.0107 -0.0299 0.0050 -0.0041 -0.0006 0.0096 0.0094 0.0081 -0.0065 -0.0162 54 FE2 3d2+ -0.2768 0.3461 -0.0690 0.0880 0.0525 -0.1749 -0.1196 -0.1117 0.1658 0.1755 55 FE2 4f0 0.0009 0.0002 0.0019 0.0005 -0.0003 -0.0003 -0.0015 -0.0003 -0.0011 0.0001 56 FE2 4f1+ 0.0012 0.0003 0.0001 -0.0022 0.0010 0.0006 0.0000 0.0003 -0.0001 0.0000 57 FE2 4f2+ -0.0013 -0.0011 0.0005 -0.0016 0.0006 0.0005 -0.0001 0.0002 0.0002 -0.0002 58 FE2 4f3+ 0.0002 0.0002 -0.0013 0.0004 -0.0002 -0.0001 -0.0003 -0.0003 -0.0006 0.0009 59 H1 1s 0.0235 -0.0521 -0.0172 -0.0004 0.0081 0.0122 -0.0503 -0.0255 -0.0588 0.0178 60 H1 1s -0.2556 0.3368 0.0474 -0.1483 0.0861 -0.1308 -0.1801 0.0226 -0.2829 -0.1352 61 H23 1s 0.0017 0.0383 -0.0316 0.0040 0.0545 -0.0481 -0.0596 -0.0277 -0.1298 -0.0276 62 H23 1s 0.1537 -0.3006 0.0671 0.1180 -0.2348 0.0320 -0.5031 -0.1671 -0.4495 -0.1148 63 O1 1s 0.0404 -0.0472 -0.0025 0.0257 -0.0120 -0.0115 -0.0603 -0.0210 -0.0050 0.0168 64 O1 1s -0.0578 0.0399 0.0302 -0.0609 0.0252 0.0574 0.1663 0.0818 0.0182 -0.0467 65 O1 2px -0.0566 0.1295 0.0333 -0.0004 -0.0444 -0.0533 0.0003 0.0188 0.0423 -0.0851 66 O1 2px -0.0087 0.1282 0.0370 0.0299 -0.0216 -0.0793 0.0718 0.0327 0.1387 -0.1441 67 O1 2px 1.2484 -1.8714 -0.2161 0.6319 0.0377 0.3961 -0.4804 -0.4620 -0.2074 1.1282 68 O1 2pz 0.0206 0.0110 0.0551 0.0610 -0.0850 0.0316 -0.0003 0.0029 -0.0778 -0.0123 69 O1 2pz 0.0209 0.0101 0.0798 0.0713 -0.1951 0.0350 0.0091 0.0030 -0.1229 0.0295 70 O1 2pz -0.3011 -0.2789 -0.4117 -0.3946 0.4441 -0.7468 -0.4393 -0.6480 0.9942 -0.1345 71 O1 3d0 0.0022 0.0009 0.0007 0.0023 -0.0015 -0.0028 0.0000 -0.0022 0.0037 0.0021 72 O1 3d1+ 0.0005 -0.0013 -0.0007 -0.0003 0.0008 -0.0031 -0.0075 -0.0053 0.0021 -0.0050 73 O1 3d2+ -0.0014 0.0021 -0.0011 -0.0029 0.0013 -0.0014 -0.0038 -0.0021 -0.0099 -0.0031 74 O23 1s -0.0037 0.0375 0.0018 -0.0246 0.0423 -0.0151 -0.0737 0.0050 -0.0651 -0.0820 75 O23 1s -0.0682 -0.0037 0.0528 0.0737 -0.1365 0.0353 0.1997 -0.0109 0.1883 0.3743 76 O23 2px 0.0829 0.0149 -0.0282 -0.0806 0.1239 -0.0590 0.0894 0.0329 -0.0965 -0.0799 77 O23 2px 0.1086 0.0140 -0.0253 -0.1195 0.1518 -0.1035 0.0943 0.0543 -0.2281 -0.1598 78 O23 2px 0.0853 -0.1398 -0.0269 1.3795 -1.8145 0.4641 -0.8828 -0.9404 1.3247 1.6775 79 O23 2py -0.0882 0.1099 -0.0540 0.0656 0.1018 -0.0614 0.0289 -0.0084 -0.0680 0.1398 80 O23 2py -0.0726 0.1255 -0.0490 0.1118 0.0103 -0.1120 -0.0534 -0.0481 -0.2162 0.2468 81 O23 2py 0.7946 -1.6733 0.3370 -0.3104 -1.2089 0.6931 0.3268 0.0409 0.8938 -1.0413 82 O23 2pz -0.0061 0.0022 0.1107 -0.0956 -0.1446 -0.0437 -0.0152 -0.0009 -0.0975 -0.0391 83 O23 2pz 0.0045 0.0177 0.1567 -0.1447 -0.2914 -0.0332 0.0230 0.0189 -0.1709 -0.0407 84 O23 2pz 0.2305 0.3484 -0.8654 1.3389 0.6045 0.3133 -0.8022 -0.5087 0.8292 -0.6024 85 O23 3d2- 0.0022 -0.0044 -0.0023 0.0026 -0.0014 -0.0026 -0.0079 -0.0062 -0.0135 -0.0006 86 O23 3d1- -0.0017 -0.0034 0.0021 0.0006 -0.0026 -0.0020 0.0148 0.0037 -0.0010 0.0124 87 O23 3d0 -0.0020 -0.0004 0.0022 -0.0021 0.0007 0.0049 0.0012 -0.0006 0.0032 -0.0022 88 O23 3d1+ 0.0039 0.0038 0.0003 -0.0044 -0.0003 0.0058 0.0052 0.0047 0.0008 0.0075 89 O23 3d2+ 0.0024 -0.0029 0.0014 -0.0008 0.0002 -0.0021 0.0058 0.0036 0.0082 -0.0006 90 N12 1s -0.0086 -0.0003 0.0045 0.0018 -0.0134 -0.0042 0.0003 0.0349 -0.0638 0.0217 91 N12 2px 0.0481 -0.0271 -0.0121 -0.0187 -0.0187 -0.2303 -0.0078 -0.0752 0.1344 0.0407 92 N12 2px 0.2337 -0.2819 -0.0867 -0.0500 0.0141 -0.6181 0.1032 -0.2229 0.4061 0.0808 93 N12 2py -0.0101 0.0024 -0.0218 0.0296 0.0376 0.1690 -0.0862 0.0161 0.1025 0.0084 94 N12 2py -0.1029 0.1489 -0.1706 0.2026 0.0479 0.5094 -0.1950 -0.0184 0.3220 0.2102 95 N12 2pz 0.0311 -0.0277 0.0243 -0.0107 0.0026 -0.0229 0.1525 -0.2643 -0.0361 -0.0656 96 N12 2pz 0.0643 -0.0828 0.0985 -0.0546 -0.0557 -0.0530 0.3851 -0.7029 -0.1106 -0.3195 97 N3 1s -0.0004 0.0012 0.0022 -0.0020 -0.0094 -0.0096 -0.0019 0.0119 -0.0259 0.0196 98 N3 2px -0.0082 0.0159 0.0110 0.0048 -0.0080 0.0868 0.0220 -0.1017 0.0073 0.0600 99 N3 2px 0.0086 0.0102 0.0798 0.0558 -0.0815 0.2357 -0.0355 -0.3004 0.0520 0.2194 100 N3 2pz -0.0050 0.0344 -0.0015 -0.0019 0.0308 0.0717 0.0321 -0.0933 0.0222 -0.0411 101 N3 2pz -0.0467 0.1268 0.0246 -0.0081 0.0097 0.1909 0.0506 -0.2216 0.0537 -0.1182 102 N45 1s -0.0057 -0.0132 -0.0020 0.0024 0.0765 0.0007 -0.0067 -0.0047 -0.0093 0.0141 103 N45 2px 0.2202 0.1306 0.0352 0.2239 -0.0768 -0.0248 0.0155 0.0215 -0.0250 -0.1277 104 N45 2px 0.7536 0.2432 0.0940 0.6355 -0.1986 -0.0548 0.1135 0.0315 -0.0971 -0.4744 105 N45 2py -0.1248 -0.1079 0.0969 0.0380 -0.1047 -0.0101 -0.0268 0.0043 -0.0234 -0.1155 106 N45 2py -0.4718 -0.2222 0.1964 0.0496 -0.1687 -0.0675 -0.0920 -0.1242 -0.0186 -0.2862 107 N45 2pz -0.0861 -0.0716 0.2536 0.1329 0.2211 -0.0398 0.0500 0.0435 0.0359 -0.0163 108 N45 2pz -0.1891 -0.3002 0.6289 0.4202 1.4594 -0.0432 0.5705 0.4989 0.1098 -0.3167 109 N6 1s 0.0012 0.0054 -0.0003 0.0137 0.0265 -0.0108 -0.0102 -0.0144 0.0012 0.0406 110 N6 2px -0.0216 -0.0347 -0.0453 0.1820 0.0377 -0.0313 0.0442 -0.0050 0.0075 0.0430 111 N6 2px -0.0414 -0.0708 -0.1051 0.6156 0.0002 -0.2081 0.0695 -0.0444 0.0898 0.3552 112 N6 2pz 0.1073 0.0566 0.1173 -0.0975 0.0805 0.0300 -0.0405 -0.0111 0.0460 0.1085 113 N6 2pz 0.3104 0.1253 0.3003 -0.3376 0.4910 0.0630 0.0149 0.0486 0.1845 0.4741 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0527 0.0743 0.0926 0.1055 0.1269 0.1569 0.1661 0.1971 0.2050 0.2185 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0271 -0.0017 0.0472 -0.0119 -0.0769 -0.0564 0.0222 0.0047 -0.0090 -0.0062 2 FE1 1s -0.0509 -0.0039 0.0920 -0.0129 -0.1583 -0.0837 0.0363 0.0143 -0.0058 -0.0103 3 FE1 1s -0.0959 -0.0057 0.1624 -0.0888 -0.2247 -0.3153 0.1104 -0.0055 -0.0795 -0.0293 4 FE1 1s 0.8195 0.4641 -1.3220 1.6962 -0.3113 3.3919 -1.1393 -0.0275 0.0292 0.1043 5 FE1 1s -1.8314 4.1521 -5.2483 6.1961 -3.6384 -7.4126 1.7973 5.5115 1.8078 -1.8863 6 FE1 1s -0.2256 0.4803 -0.5035 0.6852 -0.1741 -0.4893 0.1900 0.2920 0.2706 -0.0790 7 FE1 2px 0.0023 0.0040 0.0030 0.0019 -0.0001 -0.0046 -0.0122 -0.0095 0.0035 -0.0002 8 FE1 2px 0.0168 0.0290 0.0218 0.0138 -0.0008 -0.0337 -0.0889 -0.0690 0.0258 -0.0013 9 FE1 2px 0.0209 0.0259 0.0333 0.0197 0.0035 -0.0223 -0.0656 -0.0639 0.0320 -0.0155 10 FE1 2px -0.3081 -0.6999 -0.7038 -0.2573 -0.1325 0.2146 0.8343 0.9112 -0.6108 0.2081 11 FE1 2px -0.7419 0.6145 -0.8338 -0.4847 -0.2491 -0.2668 -0.9235 -0.0729 0.1273 -0.6630 12 FE1 2pz -0.0011 -0.0004 0.0026 -0.0028 0.0020 -0.0126 0.0059 0.0005 0.0026 -0.0002 13 FE1 2pz -0.0082 -0.0027 0.0186 -0.0207 0.0144 -0.0918 0.0427 0.0036 0.0190 -0.0017 14 FE1 2pz -0.0234 0.0156 -0.0008 0.0120 -0.0104 -0.0977 0.0412 0.0218 0.0522 -0.0059 15 FE1 2pz 0.2589 -0.5926 0.1337 -0.9578 1.5653 1.2374 -0.6476 -0.3642 -0.9552 0.2083 16 FE1 2pz 0.8631 -1.4029 1.4832 -1.8861 0.7331 1.6441 -0.4690 -1.3221 -0.7911 0.3674 17 FE1 3d0 -0.0052 0.0192 -0.0171 0.0364 -0.0667 0.0271 -0.0069 -0.0271 -0.0866 -0.0078 18 FE1 3d0 0.0062 0.0486 -0.0612 0.0712 -0.0456 0.0232 -0.0021 -0.0529 -0.1163 -0.0031 19 FE1 3d0 -0.3013 -0.1191 0.7476 -0.1060 -0.5302 -0.2995 0.3070 1.0514 3.2880 0.0281 20 FE1 3d1+ 0.0221 0.0059 0.0004 -0.0080 0.0012 -0.0239 -0.0489 -0.0188 0.0020 -0.0380 21 FE1 3d1+ 0.0229 0.0188 -0.0055 -0.0275 -0.0046 -0.0008 0.0210 0.0313 -0.0303 -0.0249 22 FE1 3d1+ -0.2517 -0.1831 0.0341 0.1259 0.0899 0.1344 0.1201 0.0362 0.0326 -0.2890 23 FE1 3d2+ 0.0099 0.0214 0.0012 -0.0015 -0.0006 0.0067 0.0262 0.0405 -0.0259 0.0082 24 FE1 3d2+ 0.0270 0.0165 0.0015 0.0087 -0.0015 -0.0214 -0.0145 0.0192 -0.0144 0.0565 25 FE1 3d2+ -0.5398 -0.2363 -0.0371 -0.0213 0.0653 0.1004 -0.2322 -0.3219 0.4328 -0.2706 26 FE1 4f0 -0.0010 0.0010 0.0002 0.0013 -0.0021 0.0003 0.0005 0.0012 0.0017 -0.0001 27 FE1 4f1+ -0.0020 0.0006 0.0006 0.0006 0.0012 0.0005 -0.0001 0.0000 -0.0005 -0.0025 28 FE1 4f2+ 0.0014 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0007 0.0014 -0.0004 0.0020 29 FE1 4f3+ -0.0001 -0.0004 0.0007 0.0004 -0.0020 0.0014 -0.0008 -0.0003 -0.0010 0.0000 30 FE2 1s -0.0041 0.0147 -0.0110 0.0315 -0.0121 0.0166 0.0000 -0.0167 -0.0039 0.0046 31 FE2 1s -0.0105 0.0300 -0.0234 0.0720 -0.0378 0.0478 -0.0082 -0.0354 -0.0197 0.0106 32 FE2 1s -0.0054 0.0511 -0.0344 0.0759 0.0197 -0.0082 0.0396 -0.0554 0.0409 0.0118 33 FE2 1s 0.0503 -0.1939 0.1622 0.0147 -1.4130 1.4711 -0.9721 0.0563 -1.9131 -0.1200 34 FE2 1s 1.0749 -4.2520 6.0758 -6.8722 3.5139 5.3636 -1.0310 -5.2393 -0.9994 1.8259 35 FE2 1s 0.3762 -0.4775 0.3494 -0.7083 0.5367 0.4208 -0.1049 -0.4800 -0.3600 0.1076 36 FE2 2px 0.0003 -0.0118 0.0036 0.0156 0.0017 -0.0010 0.0001 -0.0043 0.0000 -0.0047 37 FE2 2px 0.0025 -0.0875 0.0268 0.1153 0.0122 -0.0076 0.0008 -0.0323 0.0002 -0.0352 38 FE2 2px -0.0152 -0.0556 0.0181 0.0604 0.0138 -0.0037 -0.0081 -0.0131 -0.0017 -0.0464 39 FE2 2px 0.3950 1.3089 -0.0560 -1.2217 -0.1806 0.1299 0.0966 0.1729 0.0725 0.8350 40 FE2 2px 0.9431 0.0111 0.3639 0.3846 -0.0579 0.3336 0.9180 0.1506 -0.0309 0.1817 41 FE2 2pz -0.0010 0.0003 0.0006 0.0042 -0.0135 0.0078 -0.0054 0.0071 -0.0006 -0.0022 42 FE2 2pz -0.0076 0.0018 0.0045 0.0313 -0.1003 0.0576 -0.0401 0.0526 -0.0042 -0.0167 43 FE2 2pz -0.0073 0.0352 -0.0337 0.0689 -0.0690 0.0183 -0.0079 0.0210 0.0107 -0.0075 44 FE2 2pz 0.2437 -0.6095 0.5101 -1.1464 1.2713 0.4584 -0.1626 -1.0855 -1.4671 0.2748 45 FE2 2pz 0.5658 -1.3864 1.6335 -2.1896 1.3170 1.5580 -0.3581 -1.4576 -0.4856 0.4783 46 FE2 3d0 -0.0047 0.0215 -0.0092 0.0265 -0.0391 0.0006 0.0139 -0.0396 -0.0309 0.0005 47 FE2 3d0 0.0191 0.0227 -0.0175 0.0289 -0.0192 0.0527 -0.0040 -0.0375 -0.0359 0.0030 48 FE2 3d0 -0.0346 -1.0465 0.4478 -1.3677 1.3258 -0.2905 -0.6302 1.0972 -0.4061 -0.0814 49 FE2 3d1+ -0.0126 0.0125 -0.0231 -0.0339 -0.0144 0.0084 0.0036 -0.0454 0.0295 0.0165 50 FE2 3d1+ -0.0028 -0.0437 0.0247 0.0413 0.0043 0.0091 0.0041 -0.0438 0.0253 -0.0066 51 FE2 3d1+ 0.3576 0.2902 -0.0617 0.1300 0.0403 -0.3866 -0.3800 1.1883 -0.7143 0.6553 52 FE2 3d2+ 0.0028 0.0262 -0.0071 -0.0022 0.0058 -0.0272 -0.0431 0.0620 -0.0547 -0.0229 53 FE2 3d2+ 0.0177 0.0044 0.0155 0.0277 0.0165 -0.0296 -0.0458 0.0407 -0.0221 0.0326 54 FE2 3d2+ -0.0868 -0.4126 0.0939 -0.1737 -0.2280 0.7471 1.2761 -1.4228 1.1284 0.4380 55 FE2 4f0 0.0005 0.0004 -0.0005 0.0012 0.0003 -0.0002 0.0006 -0.0001 0.0014 0.0003 56 FE2 4f1+ 0.0001 -0.0001 0.0015 0.0015 0.0009 0.0002 0.0001 0.0001 -0.0006 -0.0037 57 FE2 4f2+ 0.0000 -0.0009 0.0012 0.0010 0.0005 0.0005 0.0001 -0.0011 0.0005 -0.0028 58 FE2 4f3+ 0.0003 0.0009 -0.0004 0.0021 -0.0022 0.0016 -0.0010 0.0005 -0.0011 -0.0003 59 H1 1s -0.0060 0.0053 0.0121 -0.0236 0.0942 -0.0093 0.0276 0.0344 0.0186 -0.1457 60 H1 1s 0.0395 0.0314 -0.0155 -0.2341 0.8842 -0.1047 0.5298 0.1960 0.1911 -2.0245 61 H23 1s 0.0493 -0.0287 -0.0392 -0.0401 0.1253 -0.0555 0.0005 -0.0028 0.0944 0.1624 62 H23 1s 0.3556 -0.1054 -0.3831 -0.2290 1.1316 -0.8427 -0.0003 -0.1947 0.6765 2.1062 63 O1 1s 0.0092 0.0039 -0.0243 -0.0364 0.0853 -0.0115 0.0507 0.0158 -0.0193 -0.0151 64 O1 1s 0.0223 -0.1008 0.2100 0.4246 -0.4857 0.1612 -0.5447 -0.1969 0.0106 0.1163 65 O1 2px 0.0365 0.0145 -0.0600 -0.0393 0.0109 -0.0219 -0.0181 0.0041 -0.0272 0.2143 66 O1 2px 0.0629 -0.0067 -0.1010 -0.1314 -0.0628 -0.0849 -0.0547 0.1207 -0.0235 0.6950 67 O1 2px -0.0929 -0.3233 0.5382 0.4220 -0.7980 0.3737 -0.8971 0.2537 -0.2480 1.5834 68 O1 2pz -0.0659 0.0113 -0.0653 -0.0709 -0.0535 -0.0900 -0.0270 -0.0123 0.0419 0.0076 69 O1 2pz -0.1157 0.0345 -0.2256 -0.1196 -0.0972 -0.2033 -0.0719 -0.0057 0.1272 0.0364 70 O1 2pz 1.1864 0.7786 2.8409 -0.7950 0.0820 1.5763 1.0469 -1.5285 0.9126 0.9661 71 O1 3d0 -0.0001 -0.0007 -0.0023 -0.0013 -0.0103 0.0122 0.0022 -0.0050 0.0020 0.0060 72 O1 3d1+ 0.0020 0.0065 0.0124 -0.0061 -0.0025 -0.0047 -0.0003 -0.0028 -0.0007 0.0009 73 O1 3d2+ 0.0009 -0.0006 0.0013 -0.0028 0.0077 0.0047 -0.0010 0.0016 0.0066 -0.0155 74 O23 1s 0.0428 0.0043 -0.0629 0.0034 0.1417 -0.0623 0.0007 -0.0864 -0.0003 0.0263 75 O23 1s -0.1783 0.0568 0.1317 -0.1030 -0.9620 0.7978 0.0282 0.5097 -0.1370 -0.1921 76 O23 2px 0.0465 0.0116 -0.0575 -0.0052 -0.1198 0.0327 -0.0014 -0.1382 0.1186 0.0339 77 O23 2px 0.1337 0.0476 -0.2164 -0.0469 -0.2081 0.1185 0.0692 -0.3438 0.2248 0.1366 78 O23 2px -1.1453 -1.1083 0.8839 0.6825 1.4673 -0.5646 0.4221 -1.5563 0.8083 1.2136 79 O23 2py 0.0000 0.0170 0.0187 0.0123 -0.0768 -0.0319 -0.0313 0.1537 -0.0369 0.2156 80 O23 2py 0.0854 0.1046 -0.1036 0.0730 -0.0713 -0.1027 -0.0937 0.3051 -0.2471 0.7107 81 O23 2py 0.6635 0.6606 -0.7234 -0.4556 1.2983 -1.6221 0.1534 0.0928 -0.5355 1.2802 82 O23 2pz 0.0601 -0.0029 0.1040 0.0660 -0.0300 -0.1072 0.1268 0.0596 0.0422 -0.0326 83 O23 2pz 0.1601 0.0613 0.1411 0.2115 0.0123 -0.2062 0.2721 0.1616 0.1628 -0.0924 84 O23 2pz -1.7959 -2.1116 1.0474 -1.9544 -0.4329 1.3120 -1.1476 -1.4203 0.3386 0.1294 85 O23 3d2- 0.0060 -0.0028 -0.0032 -0.0121 0.0100 0.0043 -0.0014 0.0194 0.0050 0.0168 86 O23 3d1- 0.0078 0.0119 -0.0049 0.0045 0.0095 0.0062 -0.0122 0.0033 0.0029 -0.0011 87 O23 3d0 0.0000 0.0022 0.0019 0.0104 -0.0145 0.0123 -0.0139 0.0049 -0.0145 -0.0081 88 O23 3d1+ 0.0075 -0.0010 -0.0016 0.0075 0.0044 0.0100 0.0101 -0.0011 0.0066 0.0016 89 O23 3d2+ 0.0008 0.0096 -0.0061 -0.0066 -0.0090 -0.0013 0.0081 0.0137 -0.0157 -0.0066 90 N12 1s 0.0029 -0.0091 0.0445 -0.0289 -0.0322 -0.0484 -0.0299 -0.0398 0.0011 -0.0019 91 N12 2px 0.1324 -0.2111 -0.1185 0.0501 0.0102 -0.0240 -0.0921 0.0142 0.0120 -0.0494 92 N12 2px 0.5179 -0.9074 -0.4995 0.1185 0.0809 0.0717 -0.4082 0.3946 0.1510 -0.1666 93 N12 2py 0.1042 0.0653 -0.0557 0.0015 0.0471 0.0985 -0.0096 0.0211 0.0946 0.0307 94 N12 2py 0.2460 0.0710 -0.1235 -0.1227 0.3155 1.0136 0.1931 0.5548 0.8810 0.0428 95 N12 2pz -0.1310 0.0486 0.0281 0.0478 0.1112 0.0637 0.0182 -0.1054 -0.1190 0.0848 96 N12 2pz -0.3924 0.1551 -0.0139 0.1005 0.6842 0.8488 0.2469 -0.6319 -1.6848 0.4155 97 N3 1s -0.0018 -0.0189 0.0231 -0.0109 -0.0122 0.0024 0.0562 0.0184 -0.0168 0.0054 98 N3 2px 0.1616 -0.0906 0.0047 -0.0558 -0.0587 -0.0697 -0.0007 -0.0280 -0.0473 -0.0133 99 N3 2px 0.4832 -0.3957 -0.1282 -0.2212 -0.3513 -0.4424 0.4161 -0.0126 -0.7283 -0.1591 100 N3 2pz 0.0690 0.0062 -0.0769 -0.0276 0.0118 0.0209 -0.0401 -0.0548 -0.0827 -0.0621 101 N3 2pz 0.2301 0.0171 -0.2771 -0.0893 0.1588 0.1466 -0.5931 -0.5774 -0.5327 -0.1645 102 N45 1s 0.0138 -0.0012 -0.0211 0.0647 0.0090 -0.0230 0.0363 -0.0076 -0.0066 0.0222 103 N45 2px 0.0932 0.0400 0.1361 0.0084 0.0379 -0.0067 -0.0706 0.0980 -0.0399 -0.0378 104 N45 2px 0.4247 0.3579 0.6209 0.1334 0.2058 -0.2663 -0.7805 1.1522 -0.5112 -0.3053 105 N45 2py -0.0150 -0.0734 -0.0112 -0.1511 -0.0291 0.0477 -0.0108 0.0341 0.0258 0.0227 106 N45 2py -0.2650 -0.2994 -0.1429 -0.9312 -0.3536 0.4603 0.0866 -0.0372 0.6415 -0.0406 107 N45 2pz 0.0430 -0.0223 0.0618 -0.0204 0.0103 0.0622 0.0061 0.0000 0.0475 -0.0472 108 N45 2pz 0.1743 -0.7790 0.6589 -0.5358 0.5723 0.2987 0.0360 0.0248 0.1662 -0.0805 109 N6 1s -0.0150 0.0370 -0.0262 -0.0191 0.0047 -0.0166 -0.0133 -0.0072 -0.0042 -0.0214 110 N6 2px 0.0273 0.0658 -0.0327 0.0172 -0.0094 -0.0089 0.0304 -0.0386 0.0205 0.0284 111 N6 2px 0.1194 0.4997 -0.1981 -0.2002 -0.0202 0.0298 0.2756 -0.5597 0.0713 -0.0412 112 N6 2pz -0.0842 -0.0393 0.0177 -0.0379 0.0251 -0.0034 -0.0611 0.0438 0.0054 0.0727 113 N6 2pz -0.3473 -0.1320 0.1110 -0.6603 0.3486 -0.1366 -0.5401 0.5000 -0.2430 0.1549 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2651 0.2799 0.2904 0.3558 0.3686 0.3922 0.6518 0.7050 0.7728 0.7977 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0019 0.0020 0.0167 -0.0089 0.0000 0.1007 0.0374 -0.0036 0.0087 0.0096 2 FE1 1s 0.0027 -0.0025 0.0383 -0.0148 0.0006 0.1777 0.1117 -0.0098 0.0283 0.0140 3 FE1 1s 0.0109 0.0338 0.0370 -0.0454 -0.0002 0.4704 -0.0088 -0.0037 -0.0163 0.0634 4 FE1 1s -0.1509 -0.3688 0.4041 0.3077 0.3133 -3.3414 0.3995 0.0118 0.8470 -0.2056 5 FE1 1s 0.4785 3.6686 0.3430 2.0023 -12.5550 0.3216 2.3604 -0.2952 -4.1583 0.2523 6 FE1 1s -0.0313 0.1814 -0.3539 0.1753 -0.7343 -0.0889 -0.0451 -0.0364 0.0357 0.0653 7 FE1 2px -0.0014 0.0006 0.0002 -0.0175 -0.0049 -0.0007 0.0023 0.0030 0.0053 -0.0125 8 FE1 2px -0.0099 0.0042 0.0017 -0.1280 -0.0357 -0.0049 0.0168 0.0224 0.0399 -0.0934 9 FE1 2px -0.0384 -0.0008 0.0046 -0.1470 -0.0339 -0.0103 -0.0078 -0.0130 -0.0216 0.0626 10 FE1 2px 1.3731 -0.4043 -0.1506 2.2705 0.5263 0.1761 0.0708 0.3734 0.0842 -0.2847 11 FE1 2px -0.3128 0.3094 -0.0386 1.0025 0.6271 -0.0291 -0.1247 -0.3040 -0.1627 0.4000 12 FE1 2pz 0.0006 0.0012 -0.0049 0.0017 -0.0071 -0.0141 0.0117 -0.0010 0.0139 -0.0003 13 FE1 2pz 0.0041 0.0087 -0.0359 0.0123 -0.0521 -0.1031 0.0868 -0.0073 0.1042 -0.0023 14 FE1 2pz 0.0038 0.0075 -0.0457 0.0214 -0.0340 -0.1664 -0.0668 0.0081 -0.0852 -0.0315 15 FE1 2pz 0.0240 0.0051 1.4147 -0.4053 0.4094 3.4142 0.5975 -0.0909 -0.3318 0.3461 16 FE1 2pz -0.0204 -0.7025 0.2824 -0.5250 2.7219 0.0575 -0.5792 0.1133 0.5520 -0.0452 17 FE1 3d0 -0.0054 0.0282 -0.0514 0.0239 -0.0845 -0.0164 -0.1341 0.0144 -0.2529 -0.1145 18 FE1 3d0 -0.0135 0.0228 -0.0957 0.0032 -0.0190 0.0166 0.1826 -0.0184 0.3422 0.1653 19 FE1 3d0 0.1045 -1.0632 -0.3149 -0.3690 2.6031 -1.8241 -1.3457 0.2223 0.6599 -0.6610 20 FE1 3d1+ -0.0827 -0.0307 0.0055 0.0035 -0.0073 -0.0020 -0.0108 -0.0161 -0.0359 0.1683 21 FE1 3d1+ -0.0789 -0.0577 0.0014 0.0421 0.0161 0.0065 0.0541 0.0646 0.1476 -0.4776 22 FE1 3d1+ 0.9348 1.8375 -0.0428 -2.2806 0.1091 -0.1973 -0.1267 -0.4631 -0.2547 0.7177 23 FE1 3d2+ -0.0243 -0.0957 -0.0037 -0.0034 -0.0073 -0.0077 0.0007 0.0464 0.0126 -0.0013 24 FE1 3d2+ -0.0436 -0.1277 0.0035 -0.0032 -0.0420 0.0046 -0.0248 -0.0914 -0.0824 0.1184 25 FE1 3d2+ 1.0849 2.8621 0.0028 0.7951 0.7742 0.0875 0.0385 -0.3032 0.1364 -0.0021 26 FE1 4f0 0.0000 -0.0005 -0.0022 -0.0007 0.0014 0.0027 -0.0034 0.0004 -0.0037 -0.0018 27 FE1 4f1+ -0.0003 0.0009 -0.0002 -0.0032 0.0005 -0.0005 -0.0005 0.0009 -0.0001 0.0023 28 FE1 4f2+ 0.0002 0.0010 0.0001 0.0046 0.0010 0.0006 0.0003 0.0005 0.0004 -0.0001 29 FE1 4f3+ -0.0005 -0.0010 0.0009 -0.0004 0.0010 0.0038 0.0004 -0.0001 0.0010 0.0006 30 FE2 1s -0.0078 -0.0006 -0.0877 -0.0025 0.0260 -0.0107 0.0086 0.0017 0.0001 -0.0044 31 FE2 1s -0.0167 0.0019 -0.1857 -0.0072 0.0653 -0.0233 0.0657 0.0035 -0.0469 -0.0156 32 FE2 1s -0.0244 -0.0171 -0.2988 -0.0010 0.0516 -0.0387 -0.1798 0.0079 0.2072 0.0060 33 FE2 1s 0.0427 0.4537 2.2930 0.2447 -1.4198 0.3258 1.9049 -0.1859 -1.0778 0.3788 34 FE2 1s -0.3011 -3.6277 -0.2205 -2.1293 12.6597 -0.3146 -2.8020 0.3476 4.2416 -0.3496 35 FE2 1s 0.0001 -0.2001 0.0954 -0.1806 0.8450 0.2998 -0.1740 0.0434 -0.0159 -0.0512 36 FE2 2px 0.0139 -0.0058 -0.0012 0.0113 0.0022 0.0014 -0.0004 -0.0182 0.0012 -0.0021 37 FE2 2px 0.1035 -0.0435 -0.0093 0.0847 0.0163 0.0102 -0.0028 -0.1384 0.0088 -0.0158 38 FE2 2px 0.0529 -0.0129 -0.0032 0.0532 0.0092 0.0042 0.0033 0.0951 -0.0042 0.0099 39 FE2 2px -0.7395 0.0509 0.0687 -1.7990 -0.5015 -0.1483 -0.0627 -0.4613 -0.0982 0.2148 40 FE2 2px -1.0956 0.3938 0.0897 -0.6033 -0.0069 -0.0743 0.0452 0.6065 0.0326 -0.2178 41 FE2 2pz -0.0011 0.0035 -0.0118 0.0030 -0.0175 0.0043 -0.0226 0.0007 0.0062 -0.0023 42 FE2 2pz -0.0081 0.0259 -0.0880 0.0225 -0.1308 0.0322 -0.1713 0.0056 0.0475 -0.0178 43 FE2 2pz -0.0120 0.0082 -0.1365 0.0074 -0.0140 -0.0337 0.0912 -0.0040 0.0053 0.0176 44 FE2 2pz 0.1527 -0.0942 2.8944 -0.2893 0.8736 1.3037 0.3921 -0.0602 -0.0627 0.2669 45 FE2 2pz -0.0794 -0.9352 -0.0181 -0.5729 3.3241 0.2293 -0.2331 0.0753 0.2939 -0.1346 46 FE2 3d0 -0.0015 -0.0207 0.0751 -0.0175 0.1113 0.0875 -0.1152 0.0243 -0.3233 -0.1266 47 FE2 3d0 -0.0104 -0.0039 -0.0824 0.0064 -0.0547 -0.0065 0.2327 -0.0501 0.7291 0.2905 48 FE2 3d0 0.2862 0.9430 1.7820 0.2177 -2.8249 0.9208 0.5797 -0.0872 -2.2410 -0.1453 49 FE2 3d1+ 0.0224 -0.0469 0.0013 -0.0140 -0.0385 0.0051 -0.0050 -0.2045 -0.0137 -0.1839 50 FE2 3d1+ 0.0365 -0.0109 -0.0005 0.0412 -0.0113 0.0060 0.0232 0.6707 0.0087 0.4463 51 FE2 3d1+ -0.5815 1.5426 -0.0303 -1.6878 0.6299 -0.2570 -0.1030 -1.0694 -0.0312 -0.3262 52 FE2 3d2+ 0.0406 -0.0047 -0.0118 -0.0174 0.0665 -0.0140 -0.0143 -0.0517 0.0359 0.2564 53 FE2 3d2+ 0.0330 0.0192 0.0020 0.0118 -0.0618 0.0154 0.0329 0.2530 -0.0920 -0.5631 54 FE2 3d2+ -1.4861 -0.4420 0.2306 0.1616 -0.8307 0.1225 0.0266 -0.1146 0.1409 0.4286 55 FE2 4f0 -0.0004 -0.0004 -0.0008 0.0000 0.0016 -0.0051 0.0001 -0.0002 0.0052 0.0006 56 FE2 4f1+ 0.0005 -0.0016 0.0001 0.0023 0.0009 0.0000 0.0000 0.0021 0.0000 0.0009 57 FE2 4f2+ 0.0027 -0.0008 -0.0004 0.0012 -0.0001 0.0001 0.0000 0.0018 0.0001 -0.0009 58 FE2 4f3+ 0.0000 0.0005 -0.0021 0.0001 -0.0006 0.0002 0.0006 -0.0002 -0.0002 0.0000 59 H1 1s -0.0736 -0.0036 -0.0448 -0.0214 0.0322 -0.0085 0.0645 0.0791 0.0750 0.1394 60 H1 1s -1.2674 0.3186 -1.0227 -0.0496 0.3933 0.9767 -0.3270 -0.0657 -0.1024 -0.2567 61 H23 1s 0.0754 -0.0103 -0.0948 0.0012 -0.0172 0.0187 0.1458 -0.1004 0.2267 -0.0701 62 H23 1s 1.0580 -0.4127 -2.2705 -0.3039 0.1623 2.0788 -0.6763 0.1470 -0.2328 0.1044 63 O1 1s -0.0596 0.0267 0.0019 0.0453 0.0240 -0.0372 -0.0210 0.0133 -0.0136 0.0068 64 O1 1s 0.7638 -0.5349 0.1351 -0.6272 -0.2377 0.0304 -0.0146 0.1789 0.0173 0.1841 65 O1 2px 0.0937 -0.0431 0.1424 0.0098 -0.0075 -0.1964 0.0673 0.0531 0.0174 0.0737 66 O1 2px 0.2555 -0.0924 0.4373 0.1804 -0.0621 -0.5336 -0.0051 0.0541 -0.1035 0.0407 67 O1 2px 2.0430 -1.1950 1.0271 -0.5623 -0.8245 -0.9389 0.2806 0.0740 -0.1502 -0.0389 68 O1 2pz -0.0938 -0.0089 0.1133 -0.1490 -0.0083 0.0779 0.0378 0.0472 0.0085 -0.0440 69 O1 2pz -0.2702 -0.0162 0.2596 -0.4947 0.0207 0.1626 0.0512 0.0247 -0.0453 0.0237 70 O1 2pz -1.3256 -2.2050 -0.6559 -0.7354 2.2561 -0.7516 -0.9193 0.5544 1.7069 -0.3043 71 O1 3d0 0.0017 0.0098 0.0048 0.0038 -0.0018 0.0096 -0.0198 0.0003 -0.0363 -0.0274 72 O1 3d1+ -0.0009 0.0030 0.0100 -0.0071 0.0055 0.0114 0.0121 0.0246 0.0002 -0.0018 73 O1 3d2+ 0.0010 -0.0030 0.0024 -0.0094 0.0013 -0.0104 0.0193 0.0201 0.0254 0.0384 74 O23 1s 0.0614 -0.0295 -0.0147 -0.0361 0.0093 -0.0800 -0.0420 -0.0046 -0.0146 -0.0236 75 O23 1s -0.7582 0.5141 0.4504 0.5955 0.2725 0.1378 0.0072 -0.1782 0.2361 -0.0819 76 O23 2px 0.1181 0.0610 -0.1559 -0.0491 -0.0268 0.2041 -0.0525 -0.0675 0.0102 -0.2436 77 O23 2px 0.2321 0.2568 -0.4583 -0.0710 0.0145 0.5703 -0.0121 0.1307 -0.0035 0.3642 78 O23 2px 1.5899 0.0798 -1.1133 -0.3734 -0.6360 1.1644 -0.2128 -0.2442 0.3268 0.1473 79 O23 2py -0.0059 -0.0729 -0.2640 -0.0103 0.0083 0.3316 -0.1450 0.1163 -0.0803 0.1953 80 O23 2py -0.0006 -0.2321 -0.8058 0.0737 0.0771 0.9679 -0.0043 -0.0244 0.1113 -0.0325 81 O23 2py 1.1773 -1.5140 -2.2267 -0.7705 0.2940 1.6175 -0.4802 0.2604 0.0996 0.0483 82 O23 2pz 0.1179 -0.0210 0.2114 0.1193 0.0564 0.1963 0.0695 -0.0515 -0.0121 0.0524 83 O23 2pz 0.3413 -0.0641 0.4781 0.3833 0.2387 0.4491 0.0989 -0.0233 -0.1115 0.0494 84 O23 2pz 0.8916 -0.9001 -1.8464 -0.5667 7.5569 -1.6632 -2.0299 -0.2409 3.2218 -0.1634 85 O23 3d2- -0.0084 0.0001 0.0047 0.0149 0.0100 -0.0151 0.0336 -0.0132 0.0596 0.0243 86 O23 3d1- -0.0004 0.0166 -0.0155 -0.0074 -0.0137 -0.0211 -0.0141 0.0379 0.0125 -0.0148 87 O23 3d0 -0.0036 -0.0100 0.0065 -0.0039 0.0084 0.0133 -0.0422 0.0072 -0.0640 -0.0077 88 O23 3d1+ -0.0045 -0.0129 -0.0074 0.0131 -0.0213 -0.0086 -0.0110 -0.0112 -0.0100 -0.0121 89 O23 3d2+ -0.0164 0.0024 -0.0035 0.0112 0.0136 0.0060 -0.0229 0.0299 -0.0334 0.0609 90 N12 1s -0.0183 0.0108 -0.0046 0.0491 0.0114 -0.0152 0.0568 0.0129 0.0617 -0.0660 91 N12 2px -0.0465 -0.0954 -0.0116 0.0436 0.0479 -0.0739 -0.2279 0.0117 -0.1569 0.0331 92 N12 2px -0.5065 -1.6317 0.1488 -0.2259 0.1892 0.0957 0.1847 0.2548 0.4147 -0.5616 93 N12 2py 0.0246 0.0637 -0.0184 0.0361 0.0982 -0.1456 -0.4584 -0.0646 -0.3879 0.3526 94 N12 2py 0.8560 0.8243 0.2469 -0.1822 1.0372 0.1592 0.2076 0.0583 0.5855 -0.4532 95 N12 2pz -0.0633 -0.0143 -0.0269 0.0863 0.0013 -0.0761 -0.2405 -0.0762 -0.2155 0.2548 96 N12 2pz -0.2128 -0.3919 -0.1359 0.4945 -0.6632 0.4855 0.8111 0.1021 0.4942 -0.3155 97 N3 1s 0.0174 -0.0150 -0.0046 -0.0463 -0.0115 -0.0162 0.0089 -0.0199 -0.0135 0.0620 98 N3 2px 0.0049 0.0426 0.0104 0.0229 -0.0440 0.0685 0.1404 -0.0675 0.0105 0.1924 99 N3 2px 0.4416 0.5139 -0.1974 0.0791 -0.3369 -0.0183 0.1100 0.1137 -0.0078 -0.3492 100 N3 2pz 0.0444 0.0252 -0.0346 -0.0832 0.0550 -0.0725 -0.1157 0.1428 0.0550 -0.3520 101 N3 2pz -0.0251 0.7163 -0.0431 -0.2452 -0.1592 0.2300 0.3503 -0.3299 -0.0469 0.7145 102 N45 1s -0.0355 0.0293 0.0256 -0.0239 0.0158 -0.0075 0.0760 -0.0892 -0.0532 -0.0032 103 N45 2px 0.0091 0.0433 0.0793 -0.0382 -0.1323 0.0467 -0.3102 0.0109 0.1717 -0.0540 104 N45 2px 0.5796 0.3691 -0.2211 -0.2438 -0.2501 -0.1191 0.3843 -0.7262 -0.5812 -0.1795 105 N45 2py -0.0349 0.0356 0.1513 0.0427 -0.2611 0.1032 -0.5233 0.4899 0.3196 0.0646 106 N45 2py -0.2413 -0.2636 -0.1507 0.3036 -1.4320 0.0076 0.7377 -0.5518 -0.9599 0.0932 107 N45 2pz 0.0424 -0.0647 -0.0989 -0.0068 0.0242 -0.0359 0.2845 -0.3169 -0.2599 0.0073 108 N45 2pz -0.0237 0.0018 0.5750 0.3589 -0.9673 0.2527 -0.6242 0.6698 0.1034 -0.0194 109 N6 1s 0.0381 -0.0249 0.0093 0.0221 -0.0035 0.0013 0.0437 0.0835 -0.0333 0.0067 110 N6 2px -0.0500 -0.0090 -0.0785 -0.0248 0.0821 -0.0485 0.3405 0.4036 -0.2231 0.0533 111 N6 2px 0.0254 -0.5476 0.1278 -0.0733 0.3795 0.0506 -0.4621 -0.7509 0.5897 0.0590 112 N6 2pz -0.0417 0.0719 -0.0421 -0.0222 0.0377 -0.0214 0.1566 0.2971 -0.1309 -0.0341 113 N6 2pz 0.1786 0.3911 0.2467 -0.3097 -0.2287 0.0405 -0.3872 -0.6624 0.0638 -0.0635 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8353 0.8861 0.9952 1.0732 1.1577 1.1831 1.2051 1.2119 1.2490 1.2668 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0068 -0.0013 0.0017 -0.0018 0.0151 -0.0045 0.0005 -0.0371 -0.0012 0.0128 2 FE1 1s 0.0394 0.0363 0.0098 -0.0063 0.0428 -0.0079 0.0036 -0.0907 -0.0045 0.0287 3 FE1 1s -0.2656 -0.1804 -0.0208 0.0038 0.0266 -0.0206 -0.0096 -0.1020 0.0019 0.0481 4 FE1 1s 1.2614 1.1186 0.1142 -0.0012 -0.9286 -0.0381 0.0472 0.9883 0.1117 -0.1943 5 FE1 1s -2.1224 -3.2792 -0.2747 -0.0189 -2.2889 -0.5106 -0.3524 1.3289 0.3064 -0.8093 6 FE1 1s 0.1016 0.1038 -0.0050 -0.0011 0.1440 -0.1366 0.0346 -0.1943 -0.0082 -0.0506 7 FE1 2px 0.0061 -0.0136 -0.0003 0.0023 0.0003 0.0002 0.0052 -0.0011 0.0004 -0.0048 8 FE1 2px 0.0455 -0.1018 -0.0022 0.0174 0.0022 0.0019 0.0396 -0.0088 0.0035 -0.0364 9 FE1 2px -0.0131 0.0508 -0.0008 -0.0075 0.0045 -0.0151 -0.0234 0.0099 0.0101 0.0329 10 FE1 2px -0.1272 0.0904 0.2307 0.1199 -0.1494 0.4425 -0.2177 -0.1824 -0.0650 0.0431 11 FE1 2px -0.2172 0.4661 -0.1327 0.0867 0.0634 -0.2492 0.2401 0.1794 -0.1345 -0.1606 12 FE1 2pz 0.0138 0.0130 0.0018 -0.0004 0.0008 0.0043 0.0009 0.0032 -0.0028 -0.0025 13 FE1 2pz 0.1030 0.0972 0.0136 -0.0032 0.0061 0.0329 0.0071 0.0242 -0.0218 -0.0189 14 FE1 2pz 0.0302 -0.0115 -0.0046 0.0023 -0.0154 -0.0071 -0.0038 0.0448 0.0149 -0.0111 15 FE1 2pz -1.0176 -0.6991 -0.0774 -0.0096 0.7109 -0.1873 -0.0045 -1.2879 -0.0366 0.4147 16 FE1 2pz -0.3532 -0.0631 0.0075 0.0143 0.2177 0.2394 -0.0219 -0.1441 -0.1237 0.1048 17 FE1 3d0 0.2603 0.0816 0.0040 -0.0051 0.0499 -0.0756 0.0020 -0.3401 -0.0162 0.1020 18 FE1 3d0 -0.4046 -0.1377 -0.0064 0.0112 -0.2136 0.1504 -0.0064 0.8222 0.0439 -0.2501 19 FE1 3d0 1.5197 1.0349 0.1216 -0.0029 0.6103 0.4634 0.0234 -0.3689 -0.2991 0.0639 20 FE1 3d1+ 0.0176 -0.0032 0.2882 -0.1514 -0.0854 0.2318 -0.0447 -0.0591 -0.1543 -0.0296 21 FE1 3d1+ 0.0294 -0.1226 -0.5936 0.2819 0.2104 -0.5580 0.0679 0.1409 0.3678 0.1240 22 FE1 3d1+ -0.1104 0.5498 0.7167 -0.4483 0.0613 -0.0750 0.3304 0.1037 0.0778 0.4085 23 FE1 3d2+ 0.0398 -0.0932 0.3693 -0.2862 0.0886 -0.2071 0.0521 0.0632 0.1336 0.1355 24 FE1 3d2+ -0.1230 0.2690 -0.7685 0.6449 -0.2080 0.4777 -0.1000 -0.1379 -0.3338 -0.3897 25 FE1 3d2+ 0.2237 -0.1954 1.0580 -0.8510 0.1243 -0.1658 0.1913 0.0553 0.3459 0.9126 26 FE1 4f0 0.0039 0.0021 0.0002 0.0001 -0.0027 0.0009 0.0002 0.0061 0.0000 -0.0018 27 FE1 4f1+ 0.0007 -0.0006 0.0014 0.0016 0.0006 -0.0014 0.0004 0.0002 0.0006 0.0007 28 FE1 4f2+ 0.0006 -0.0014 0.0020 0.0005 -0.0012 0.0031 0.0013 -0.0009 -0.0027 -0.0025 29 FE1 4f3+ -0.0010 -0.0001 -0.0002 0.0001 0.0002 -0.0012 0.0002 -0.0028 0.0003 0.0017 30 FE2 1s 0.0153 0.0157 0.0030 0.0004 -0.0045 0.0147 0.0019 0.0516 0.0001 -0.0141 31 FE2 1s 0.0376 0.0315 0.0078 0.0011 -0.0131 0.0432 0.0049 0.1539 0.0052 -0.0329 32 FE2 1s 0.0489 0.0780 0.0075 0.0005 0.0019 0.0163 0.0050 0.0368 -0.0242 -0.0539 33 FE2 1s -1.0835 -0.8758 -0.1121 -0.0052 -0.7351 -0.6609 -0.0384 -0.5777 0.2867 0.3893 34 FE2 1s 2.0703 3.1299 0.2938 0.0136 1.8668 0.3761 0.3305 -1.6561 -0.4530 0.7327 35 FE2 1s -0.0981 -0.0677 -0.0002 0.0041 0.0840 0.2077 -0.0277 0.2662 0.0420 0.0855 36 FE2 2px 0.0025 -0.0062 0.0071 0.0034 -0.0013 0.0032 0.0058 -0.0006 -0.0029 -0.0066 37 FE2 2px 0.0188 -0.0474 0.0547 0.0261 -0.0098 0.0248 0.0450 -0.0048 -0.0225 -0.0511 38 FE2 2px -0.0150 0.0359 -0.0324 -0.0403 0.0064 -0.0144 -0.0365 0.0010 0.0242 0.0381 39 FE2 2px 0.0702 -0.0329 -0.0756 0.3469 -0.0455 0.1261 -0.0878 -0.0778 0.1535 0.1068 40 FE2 2px -0.1481 0.1680 -0.2468 -0.2429 0.0503 -0.1943 -0.1741 0.1286 -0.4452 -0.0526 41 FE2 2pz 0.0083 0.0044 0.0003 0.0000 -0.0036 -0.0004 -0.0003 0.0021 0.0003 -0.0006 42 FE2 2pz 0.0633 0.0338 0.0022 -0.0003 -0.0282 -0.0029 -0.0024 0.0157 0.0026 -0.0044 43 FE2 2pz -0.0444 -0.0135 -0.0001 0.0011 -0.0031 0.0169 0.0034 0.0654 -0.0040 -0.0302 44 FE2 2pz -0.6776 -0.3801 -0.0461 -0.0082 0.0787 -0.5211 0.0095 -1.3913 0.0625 0.5645 45 FE2 2pz 0.3671 0.5144 0.0410 0.0028 0.3983 0.2443 0.0332 0.0724 0.1080 0.3868 46 FE2 3d0 0.2156 0.0585 0.0089 0.0007 -0.1516 0.0135 0.0003 0.1892 -0.0026 -0.0771 47 FE2 3d0 -0.4964 -0.1250 -0.0210 -0.0025 0.3760 -0.0829 0.0025 -0.6165 0.0046 0.2469 48 FE2 3d0 -0.4202 -1.0797 -0.1019 -0.0111 -0.3676 -0.2717 -0.0772 -0.2639 -0.0562 -0.3145 49 FE2 3d1+ -0.1418 0.1580 -0.1449 -0.3773 -0.0323 0.0922 0.0032 -0.0376 0.0278 0.0585 50 FE2 3d1+ 0.2927 -0.3247 0.2996 0.8996 0.0708 -0.2154 -0.0336 0.0951 -0.1052 -0.1621 51 FE2 3d1+ -0.3676 0.6456 0.1534 -0.3552 -0.0121 0.1309 0.5942 -0.0285 0.2479 0.4495 52 FE2 3d2+ 0.2442 -0.2448 -0.2477 -0.1968 -0.0072 0.0060 -0.0907 -0.0135 0.0200 0.0067 53 FE2 3d2+ -0.5981 0.6484 0.5700 0.4618 0.0195 -0.0218 0.2283 0.0461 -0.0894 -0.0304 54 FE2 3d2+ 0.8189 -1.2910 -0.4800 -0.1281 -0.0225 -0.0460 -0.8627 -0.0716 -0.0974 -0.1196 55 FE2 4f0 -0.0005 0.0013 0.0004 0.0005 -0.0024 0.0017 0.0005 0.0080 0.0002 -0.0028 56 FE2 4f1+ -0.0003 0.0008 0.0014 -0.0032 -0.0003 0.0006 0.0014 0.0001 -0.0026 0.0019 57 FE2 4f2+ -0.0007 0.0014 -0.0012 -0.0017 0.0009 -0.0025 -0.0026 0.0008 -0.0008 0.0011 58 FE2 4f3+ -0.0003 0.0000 0.0001 -0.0001 -0.0014 0.0009 0.0004 0.0040 0.0009 -0.0010 59 H1 1s -0.0391 0.1572 0.1168 0.1657 -0.7891 0.2253 -0.3496 -0.3414 0.4606 0.5151 60 H1 1s -0.0731 0.0165 -0.4405 -0.4567 1.5926 -0.7322 0.7667 0.7257 -0.9305 -1.1307 61 H23 1s 0.0136 -0.0758 -0.0739 -0.1733 -1.1366 -1.0058 0.3548 0.1634 -0.3225 -0.3451 62 H23 1s 0.1179 -0.1395 0.3907 0.4675 2.0110 2.2683 -0.7588 -0.6131 0.4769 0.7030 63 O1 1s -0.0002 0.0136 0.0515 0.1125 -0.0260 0.0695 -0.0215 -0.0361 0.0001 0.0211 64 O1 1s -0.1655 0.0816 0.0133 0.0622 -0.1913 -0.0196 -0.0613 -0.1082 0.2161 0.1189 65 O1 2px 0.0114 -0.0053 0.0780 0.0476 0.2628 -0.0375 0.0531 0.1274 -0.2053 -0.1373 66 O1 2px 0.0608 0.0513 0.1111 0.2485 -0.3229 0.2937 -0.0551 -0.1686 0.0244 0.0064 67 O1 2px 0.1235 -0.0697 0.3632 0.5572 -0.9840 0.6664 -0.4562 -0.6104 0.6524 0.6236 68 O1 2pz 0.0052 -0.0052 0.1221 0.0880 -0.0041 -0.0427 0.0592 0.1114 0.0381 -0.1114 69 O1 2pz -0.1317 -0.1567 -0.0127 0.1084 0.1452 -0.2249 -0.0188 -0.1374 0.0492 0.2882 70 O1 2pz 1.3633 0.6904 -0.4993 0.2067 0.5157 0.2995 -0.3179 -0.4543 -0.1556 -0.4606 71 O1 3d0 0.0026 0.0147 -0.0212 0.0264 0.0472 -0.0254 0.0248 0.0062 -0.0492 -0.0508 72 O1 3d1+ -0.0157 -0.0211 0.0295 0.0509 0.0291 -0.0573 0.0155 -0.0128 0.0284 0.0237 73 O1 3d2+ -0.0143 0.0200 0.0318 0.0380 -0.1093 0.0355 -0.0595 -0.0433 0.0561 0.0704 74 O23 1s 0.0150 -0.0068 -0.0535 -0.1096 0.0250 -0.0870 0.0194 0.0226 0.0198 0.0148 75 O23 1s -0.1939 -0.2505 -0.0190 -0.0573 -0.3596 -0.2179 0.0521 -0.0370 -0.1998 -0.0537 76 O23 2px -0.0508 0.0064 -0.1098 0.1232 -0.1808 -0.2199 -0.0381 0.0123 0.0325 0.0572 77 O23 2px -0.0514 0.0291 0.1555 -0.0077 0.1142 0.2772 -0.0082 -0.0389 -0.1631 -0.1547 78 O23 2px 0.6857 -1.3249 0.7499 -0.0992 0.4982 0.9644 -0.5165 -0.3951 0.5911 0.9511 79 O23 2py 0.0702 -0.0372 0.1610 -0.0169 -0.3426 -0.2851 0.0686 0.0148 -0.1366 -0.0516 80 O23 2py -0.2181 -0.0565 0.0339 0.2921 0.1692 0.5261 -0.0320 -0.1295 -0.0783 -0.0913 81 O23 2py -0.5481 0.6895 -0.0391 0.7113 0.9816 1.1733 -0.2011 -0.1955 0.2894 0.0845 82 O23 2pz 0.0310 0.0356 -0.1104 -0.0916 -0.0828 0.0842 -0.0589 0.1829 -0.0516 -0.1124 83 O23 2pz -0.3477 -0.2287 -0.0336 -0.1040 0.0612 0.1671 -0.0153 -0.5081 -0.0015 0.2056 84 O23 2pz 1.9606 3.4166 0.8773 -0.1991 1.3108 0.1502 0.7286 -0.4674 -0.3342 0.7124 85 O23 3d2- -0.0012 -0.0326 0.0170 -0.0504 -0.1332 -0.1240 0.0477 0.0296 -0.0402 -0.0405 86 O23 3d1- 0.0487 -0.0082 -0.0064 0.0665 -0.0048 -0.0226 0.0088 0.0588 0.0166 -0.0233 87 O23 3d0 0.0463 -0.0137 0.0180 -0.0256 0.0657 0.0555 -0.0255 -0.0593 0.0349 0.0557 88 O23 3d1+ -0.0071 0.0333 0.0788 -0.0147 0.0016 -0.0239 0.0116 0.0429 0.0153 0.0005 89 O23 3d2+ 0.0465 -0.0288 0.0825 -0.0106 0.0798 0.0643 -0.0400 -0.0100 0.0075 0.0328 90 N12 1s 0.0851 0.0064 0.0092 -0.0061 0.0039 0.0134 -0.0027 0.0008 0.0010 0.0065 91 N12 2px -0.2611 -0.1201 -0.1428 0.1228 0.0814 -0.2555 -0.2101 -0.0165 0.1472 0.2612 92 N12 2px 0.4573 0.0673 -0.1987 0.1437 0.1756 0.0808 0.0930 -0.0934 -0.1581 -0.3267 93 N12 2py -0.5233 -0.0897 0.0509 -0.0811 0.0031 -0.0979 0.2318 -0.1460 -0.0652 -0.2037 94 N12 2py 0.7827 0.3468 0.3594 -0.2165 0.3462 0.1352 -0.0601 -0.1498 0.1627 0.5196 95 N12 2pz -0.3159 -0.0443 -0.1025 0.0471 -0.1021 -0.0635 -0.0840 0.2741 0.0972 0.0588 96 N12 2pz 0.5006 0.0768 -0.0341 0.0248 -0.0351 -0.0859 -0.0149 -0.1285 0.0757 -0.0718 97 N3 1s 0.0104 0.0778 -0.0032 0.0055 0.0089 -0.0155 0.0082 0.0115 0.0040 -0.0049 98 N3 2px 0.0716 0.2915 0.0806 -0.0384 -0.1063 0.1938 0.0656 0.0526 -0.2473 -0.2641 99 N3 2px -0.1716 -0.4403 0.0954 -0.0954 -0.0566 -0.2553 -0.0190 0.1102 0.3459 0.3091 100 N3 2pz -0.1067 -0.4729 0.0683 -0.0310 -0.1939 0.3403 -0.0501 -0.0854 -0.2383 -0.1559 101 N3 2pz 0.1118 0.8587 0.0729 -0.0412 0.1329 -0.4080 0.1982 0.1855 0.2035 0.1444 102 N45 1s -0.0081 -0.0495 0.0130 0.0162 -0.0029 0.0021 0.0024 -0.0061 0.0183 0.0071 103 N45 2px 0.0006 0.1674 -0.0064 -0.0592 0.0631 -0.1811 -0.7570 0.3841 -0.7375 0.4937 104 N45 2px -0.2621 -0.0320 0.0767 -0.0255 -0.1136 0.2125 0.8621 -0.1887 0.7951 -0.4565 105 N45 2py 0.1016 0.1524 -0.2344 -0.2004 -0.0799 0.3394 0.6388 0.2900 0.2427 0.2383 106 N45 2py 0.0687 -0.9172 -0.0849 0.1031 -0.0935 -0.1408 -0.7617 -0.0723 -0.0964 -0.3429 107 N45 2pz 0.0137 -0.2344 0.0501 0.2181 -0.0402 0.3030 0.3460 0.6230 -0.0150 0.6764 108 N45 2pz 0.1462 0.0618 -0.0848 -0.0718 0.0807 -0.3460 -0.3623 -0.6303 -0.2467 -0.8676 109 N6 1s -0.0244 0.0093 -0.0167 -0.0162 -0.0001 -0.0048 -0.0076 0.0031 -0.0102 0.0023 110 N6 2px -0.1210 0.0240 -0.2298 -0.1999 -0.0229 -0.0434 0.2064 -0.1553 -0.3417 0.2631 111 N6 2px 0.3172 -0.0388 0.0458 0.0778 0.0447 0.1064 -0.1799 -0.0759 0.3971 -0.1818 112 N6 2pz -0.0892 0.0539 -0.0614 -0.2270 0.0284 0.0605 -0.4223 0.2537 0.3798 -0.2807 113 N6 2pz 0.1089 0.0231 0.0984 0.0720 -0.0116 -0.0071 0.4354 -0.3278 -0.2209 0.2658 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.3047 1.3200 1.3304 1.3979 1.4163 1.4381 1.4669 1.6466 2.1497 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0411 -0.0048 0.0003 -0.0009 -0.0067 0.0021 -0.0074 0.0015 0.0201 -0.0337 2 FE1 1s -0.1052 -0.0080 -0.0103 0.0212 -0.0253 0.0062 -0.0464 0.0074 -0.0033 -0.1392 3 FE1 1s -0.0949 -0.0316 0.0537 -0.1169 0.0232 0.0020 0.1349 -0.0159 0.3429 0.1389 4 FE1 1s 0.3787 0.1675 -0.2996 0.6368 -0.0226 -0.0092 -0.6601 0.0744 -2.3800 -0.4981 5 FE1 1s 2.6594 0.3898 0.0874 0.0423 0.6423 -0.2461 4.0754 -0.6219 1.3795 -4.4006 6 FE1 1s 0.2396 0.0649 -0.1248 0.2363 0.0625 -0.0288 0.1500 -0.0164 0.1072 -0.4283 7 FE1 2px 0.0009 -0.0024 -0.0105 -0.0020 0.0203 0.0324 -0.0011 0.0153 0.0004 -0.0011 8 FE1 2px 0.0066 -0.0185 -0.0806 -0.0153 0.1561 0.2496 -0.0083 0.1170 0.0033 -0.0088 9 FE1 2px -0.0038 0.0414 0.0931 0.0145 -0.1255 -0.2126 0.0101 -0.0645 -0.0030 0.0109 10 FE1 2px 0.0766 -0.2815 -0.5183 -0.0454 0.3416 0.7903 -0.1436 -0.9154 0.0177 -0.0272 11 FE1 2px -0.1323 -0.4147 0.2220 0.0916 -0.1692 0.1313 0.0265 0.2386 -0.0227 0.0031 12 FE1 2pz -0.0008 -0.0008 0.0019 -0.0039 -0.0034 0.0016 0.0133 -0.0006 0.0192 -0.0127 13 FE1 2pz -0.0065 -0.0065 0.0149 -0.0302 -0.0257 0.0122 0.1022 -0.0050 0.1493 -0.1008 14 FE1 2pz 0.0699 0.0156 -0.0191 0.0402 0.0268 -0.0118 -0.0480 -0.0002 -0.2135 0.0873 15 FE1 2pz -0.9891 -0.1863 0.1577 -0.3823 0.0045 0.0257 0.3555 -0.0307 1.5650 0.8663 16 FE1 2pz -0.4882 -0.1731 0.2956 -0.5799 -0.1842 0.0711 -0.7729 0.0973 -0.2835 1.3064 17 FE1 3d0 -0.2954 -0.0489 0.0344 -0.0733 -0.0401 0.0112 -0.1932 0.0241 0.0829 0.0398 18 FE1 3d0 0.7231 0.1212 -0.0774 0.1700 0.0980 -0.0272 0.5197 -0.0659 -0.1675 -0.2155 19 FE1 3d0 -0.6861 -0.2417 0.3775 -0.7394 -0.2654 0.1233 -0.7139 0.1134 -1.4623 0.0932 20 FE1 3d1+ 0.0060 -0.2299 -0.1412 -0.0020 0.2510 -0.0996 -0.0271 0.0606 0.0041 -0.0007 21 FE1 3d1+ -0.0043 0.6218 0.4851 0.0606 -0.6538 -0.1245 0.0800 -0.1291 -0.0088 0.0038 22 FE1 3d1+ 0.2179 -0.5604 0.2970 -0.0709 0.2793 -0.3062 -0.0319 0.6415 -0.0145 0.0207 23 FE1 3d2+ 0.0612 0.0612 0.0126 -0.0640 -0.1597 0.0654 0.0173 0.0293 -0.0038 0.0004 24 FE1 3d2+ -0.1652 -0.2259 -0.0865 0.1438 0.4454 0.1020 -0.0559 -0.1116 0.0090 -0.0020 25 FE1 3d2+ 0.4616 -0.5200 0.5408 0.1290 -0.1982 -0.1257 -0.0679 -0.4867 -0.0002 -0.0004 26 FE1 4f0 0.0049 0.0002 0.0000 -0.0004 0.0008 0.0003 0.0119 -0.0010 0.0089 -0.0095 27 FE1 4f1+ -0.0003 0.0004 0.0040 0.0028 -0.0070 -0.0084 0.0001 -0.0087 0.0001 0.0003 28 FE1 4f2+ -0.0009 -0.0010 0.0021 0.0023 0.0080 0.0117 -0.0015 -0.0039 0.0004 -0.0002 29 FE1 4f3+ -0.0041 -0.0001 0.0001 -0.0013 0.0016 0.0000 0.0088 -0.0009 0.0073 -0.0053 30 FE2 1s 0.0361 0.0072 -0.0079 0.0164 -0.0046 0.0001 -0.0172 0.0036 0.0318 -0.1969 31 FE2 1s 0.0899 0.0203 -0.0250 0.0501 -0.0084 0.0004 -0.0336 0.0092 0.0715 -0.7858 32 FE2 1s 0.1103 0.0109 0.0008 0.0073 -0.0311 0.0003 -0.1090 0.0127 0.1534 0.6494 33 FE2 1s -0.6448 -0.0043 -0.1477 0.2471 0.3117 -0.0619 0.7375 -0.1199 -0.7947 -0.2395 34 FE2 1s -2.5352 -0.4674 0.1439 -0.4750 -0.7175 0.2655 -4.0219 0.6149 -1.1821 4.9827 35 FE2 1s -0.2904 -0.0511 0.0702 -0.1422 -0.0454 0.0243 -0.1832 0.0226 0.0369 0.3248 36 FE2 2px -0.0024 0.0022 -0.0085 -0.0034 0.0187 0.0354 -0.0008 0.0173 0.0008 0.0040 37 FE2 2px -0.0184 0.0171 -0.0658 -0.0262 0.1456 0.2762 -0.0059 0.1358 0.0060 0.0323 38 FE2 2px 0.0149 -0.0310 0.0740 0.0361 -0.1357 -0.2590 -0.0011 -0.1989 -0.0056 -0.0401 39 FE2 2px 0.0982 0.1813 -0.0586 -0.0964 0.0421 0.0045 0.1235 1.2307 -0.0102 0.0354 40 FE2 2px -0.1331 0.0552 0.0680 0.0821 0.1950 0.1117 -0.0310 -0.0649 0.0060 0.0175 41 FE2 2pz 0.0021 0.0002 0.0007 -0.0014 0.0033 -0.0003 0.0221 -0.0030 -0.0192 0.1261 42 FE2 2pz 0.0160 0.0012 0.0054 -0.0113 0.0260 -0.0021 0.1732 -0.0234 -0.1512 1.0148 43 FE2 2pz 0.0699 0.0117 -0.0126 0.0289 -0.0274 0.0006 -0.1590 0.0227 0.2381 -1.2912 44 FE2 2pz -1.2132 -0.1742 0.0519 -0.1964 0.1458 0.0019 0.2775 -0.0393 -0.6680 1.7072 45 FE2 2pz -1.0984 -0.1227 -0.0308 -0.0076 -0.1031 0.0607 -0.8398 0.1263 -0.1374 1.2683 46 FE2 3d0 0.2004 0.0259 -0.0066 0.0174 0.0146 -0.0042 0.1493 -0.0164 0.0584 -0.0314 47 FE2 3d0 -0.6437 -0.0879 0.0269 -0.0712 -0.0401 0.0154 -0.4258 0.0482 -0.1184 0.1352 48 FE2 3d0 1.0479 0.1143 0.0618 -0.0474 0.1084 -0.0870 0.6938 -0.1251 -0.4660 -0.0311 49 FE2 3d1+ 0.0331 -0.0223 0.0608 0.0360 0.0000 -0.0435 -0.0053 -0.0459 -0.0002 -0.0005 50 FE2 3d1+ -0.0915 0.1017 -0.2321 -0.1357 0.0816 0.2686 0.0291 0.3673 0.0003 0.0021 51 FE2 3d1+ 0.2038 -0.2323 0.0806 -0.1480 0.0588 -0.2960 -0.0079 0.6552 -0.0267 0.0304 52 FE2 3d2+ 0.0169 0.0199 -0.0421 -0.0038 -0.0583 0.0101 0.0080 -0.0553 0.0008 -0.0037 53 FE2 3d2+ -0.0562 -0.0418 0.0841 -0.0148 0.2336 0.0671 -0.0204 0.3027 -0.0037 0.0120 54 FE2 3d2+ -0.0500 0.5510 0.2618 0.3196 -0.4570 -0.2404 0.1605 -0.0340 0.0274 -0.0131 55 FE2 4f0 0.0077 0.0008 0.0002 -0.0002 0.0023 -0.0003 0.0158 -0.0018 -0.0093 -0.0024 56 FE2 4f1+ 0.0000 -0.0021 0.0040 0.0024 -0.0022 -0.0120 -0.0008 -0.0089 0.0000 0.0001 57 FE2 4f2+ 0.0007 -0.0024 -0.0049 -0.0021 -0.0054 -0.0054 -0.0012 -0.0172 0.0000 -0.0008 58 FE2 4f3+ 0.0018 0.0005 -0.0012 0.0026 -0.0016 -0.0002 -0.0106 0.0012 0.0072 -0.0074 59 H1 1s 0.1418 0.2606 0.0903 0.0655 -0.2514 -0.1276 0.0076 -0.1454 0.3076 0.0225 60 H1 1s -0.3980 -0.4812 0.3533 -0.1914 0.0573 -0.7637 -0.0513 -0.1004 1.0120 0.1329 61 H23 1s -0.4732 -0.2834 -0.1268 -0.0110 0.2792 0.1229 -0.0618 0.1560 0.6093 0.0441 62 H23 1s 1.0517 0.4226 -0.0468 -0.3923 -0.3993 0.8384 0.0549 0.1397 2.0408 0.2240 63 O1 1s -0.0099 -0.0106 -0.1245 -0.0357 0.0634 0.0375 -0.0502 0.0083 -0.3000 -0.2280 64 O1 1s 0.0212 0.1758 0.0050 -0.1053 -0.0189 0.1949 -0.0536 0.0901 -0.2111 -0.4245 65 O1 2px -0.0283 -0.1450 0.1525 0.0187 -0.1416 -0.6816 0.0043 -0.2434 0.5264 0.0572 66 O1 2px -0.0024 -0.0352 -0.5967 -0.0410 0.6305 1.3161 -0.0307 0.5684 -1.6304 -0.0757 67 O1 2px 0.3928 0.3794 -0.2884 -0.0574 -0.0662 0.1629 0.0338 -0.0349 -0.7579 -0.0666 68 O1 2pz 0.1652 -0.1170 -0.1363 0.1424 -0.1257 0.3130 -0.5922 -0.6754 0.0015 0.0609 69 O1 2pz -0.3888 0.3902 0.3409 -0.3463 0.0276 -0.5184 1.0482 1.3231 0.0098 -0.0465 70 O1 2pz -0.6145 -0.0102 -0.2555 0.3252 -0.4241 0.3191 -1.2938 -0.2670 -0.4310 0.6918 71 O1 3d0 -0.0379 -0.0295 0.0109 -0.0062 0.0455 0.0347 -0.0246 0.0333 -0.0115 -0.2421 72 O1 3d1+ -0.0259 0.0357 0.0209 -0.0210 -0.0336 -0.0051 0.0633 0.1144 -0.0032 -0.1196 73 O1 3d2+ 0.0218 0.0249 0.0280 0.0174 -0.0308 -0.0618 0.0034 -0.0313 0.0594 -0.1129 74 O23 1s -0.0557 0.0087 0.1112 0.0696 -0.0313 -0.0417 -0.0734 0.0006 -0.5912 -0.4379 75 O23 1s -0.1681 -0.2144 0.0513 0.0079 0.0384 -0.1908 -0.1267 -0.0727 -0.3991 -0.8107 76 O23 2px -0.0470 -0.1353 -0.9557 -0.4162 -0.2970 -0.6161 0.0030 -0.1012 -0.5335 -0.0528 77 O23 2px 0.0108 0.0374 1.3949 0.5697 0.5803 0.9870 -0.0324 0.1940 1.6475 0.0655 78 O23 2px 0.6475 0.4010 -0.3754 -0.0501 -0.7963 -0.4976 0.1088 -0.4039 0.7858 0.0176 79 O23 2py -0.2112 -0.0750 0.6459 0.4249 0.1310 -0.4610 -0.0481 -0.2405 -0.9024 -0.0918 80 O23 2py 0.1972 -0.1323 -1.2891 -0.7968 0.0995 1.0173 0.0325 0.5978 2.8142 0.1152 81 O23 2py 0.1804 0.2072 -0.1180 -0.0674 0.2364 0.5078 -0.0472 0.2279 1.3232 0.0869 82 O23 2pz 0.3077 0.2398 -0.0146 0.2463 -0.1226 -0.3313 -0.9643 0.8480 -0.0089 0.1260 83 O23 2pz -0.7357 -0.6534 -0.0129 -0.4515 0.3890 0.5595 1.6139 -1.6270 0.0589 -0.1273 84 O23 2pz -0.7706 -0.1971 0.0475 -0.0478 -0.2940 -0.0954 -2.7711 0.8991 -0.9257 1.3914 85 O23 3d2- -0.0490 -0.0455 -0.0847 -0.0376 0.0304 0.0466 -0.0014 0.0456 0.0978 -0.1825 86 O23 3d1- 0.0470 0.0545 0.0193 0.0117 -0.0505 -0.0101 -0.0626 0.1293 -0.0039 0.2015 87 O23 3d0 0.0113 0.0193 0.0033 -0.0224 -0.0554 -0.0318 -0.0357 -0.0257 -0.0242 -0.4733 88 O23 3d1+ 0.0349 0.0061 -0.0045 -0.0105 -0.0475 0.0081 -0.0372 0.0347 -0.0023 0.0912 89 O23 3d2+ 0.0355 -0.0233 -0.0816 -0.0419 -0.0145 -0.0439 -0.0006 0.0134 -0.0576 0.1219 90 N12 1s 0.0068 0.0146 0.0036 0.0175 0.0094 -0.0119 0.0054 -0.0106 -0.0145 0.0001 91 N12 2px 0.1881 -0.9403 -0.0244 0.5168 -0.3925 0.1520 0.1118 0.2761 0.0705 0.0039 92 N12 2px -0.4008 1.1152 -0.0883 -0.5601 0.3121 -0.2512 -0.1289 -0.0549 -0.2373 0.0695 93 N12 2py -0.1833 0.6477 -0.3416 0.3542 -0.1048 0.0090 0.0523 -0.0863 0.1365 0.0034 94 N12 2py 0.0417 -0.5963 0.5350 -0.2914 0.0094 0.0512 -0.1866 -0.1849 -0.4288 0.1289 95 N12 2pz 0.0720 -0.1623 0.4633 -1.0046 0.0482 0.0457 -0.2854 -0.0220 -0.0303 0.0143 96 N12 2pz 0.1192 0.4246 -0.7397 1.2485 -0.1002 -0.0045 0.1163 -0.1533 0.3025 0.0415 97 N3 1s 0.0002 -0.0100 -0.0148 0.0006 0.0021 0.0097 0.0040 0.0090 -0.0064 0.0001 98 N3 2px -0.1714 -0.0415 0.0680 -0.0942 -0.6731 0.2062 0.1179 0.0837 -0.1122 -0.0042 99 N3 2px 0.3319 0.2304 0.0802 0.1117 0.4486 -0.1992 -0.0376 -0.2394 0.2712 -0.0718 100 N3 2pz -0.0922 -0.0285 0.1040 -0.0442 -0.2264 0.0167 -0.0185 0.0243 -0.0061 0.0032 101 N3 2pz 0.1589 -0.1042 -0.0982 0.3076 0.3221 -0.0983 -0.0523 0.1766 0.1386 0.0346 102 N45 1s -0.0115 0.0016 0.0101 0.0057 -0.0052 -0.0108 0.0059 -0.0008 -0.0066 -0.0055 103 N45 2px -0.1483 0.2442 -0.0668 0.0666 0.0175 0.1461 -0.0202 -0.0770 0.0491 -0.0651 104 N45 2px 0.3549 -0.4515 -0.0460 -0.1273 0.0531 -0.1826 0.0509 -0.0872 -0.1050 -0.1452 105 N45 2py -0.1958 -0.1391 -0.0784 0.0227 -0.0028 -0.0276 -0.0279 0.0251 0.0758 -0.1126 106 N45 2py 0.4799 0.3865 0.2243 0.1553 -0.1190 -0.1024 0.2368 -0.0028 -0.1426 -0.2560 107 N45 2pz -0.5405 0.0067 -0.0542 0.1410 -0.0147 0.0040 -0.0700 0.0058 0.0173 0.0940 108 N45 2pz 0.8629 0.0727 0.0945 -0.0653 -0.0037 0.0748 -0.1366 -0.1590 -0.2267 -0.0503 109 N6 1s -0.0111 -0.0020 -0.0102 -0.0038 0.0083 0.0098 0.0005 -0.0009 -0.0029 -0.0019 110 N6 2px 0.2289 0.0085 -0.0316 -0.0582 -0.0056 0.0406 -0.0025 -0.0267 -0.0487 0.0695 111 N6 2px -0.3337 0.0108 0.1196 0.0882 -0.1053 -0.1271 -0.0552 0.0187 0.0949 0.1322 112 N6 2pz -0.4251 -0.0315 -0.0662 0.0588 0.0574 0.0010 -0.0266 0.0006 0.0137 0.0468 113 N6 2pz 0.6849 0.0155 0.0369 -0.1174 -0.1254 -0.1055 -0.0649 0.1835 -0.1317 -0.0169 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1946 2.2251 2.2454 2.3160 2.4241 2.4351 2.4881 2.5458 2.6719 2.7188 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0008 -0.0805 -0.0041 -0.0016 -0.0029 -0.0493 -0.2196 0.0056 0.0007 -0.0084 2 FE1 1s 0.0033 -0.2640 -0.0142 -0.0061 -0.0114 -0.1887 -0.8741 0.0230 0.0039 0.0079 3 FE1 1s -0.0032 0.0289 0.0045 0.0037 0.0093 0.1454 0.6857 -0.0200 -0.0072 -0.1890 4 FE1 1s 0.0021 1.1934 0.0360 0.0013 -0.0059 -0.0526 -0.5559 0.0249 0.0264 0.9006 5 FE1 1s 0.1943 3.0917 0.1111 0.0190 -0.0684 -0.3933 0.9790 -0.0500 -0.0962 -1.2414 6 FE1 1s 0.0142 0.3304 0.0112 0.0019 -0.0056 -0.0780 0.0841 -0.0027 -0.0045 -0.0044 7 FE1 2px -0.0452 0.0006 -0.0156 -0.0861 -0.0150 0.0008 0.0017 0.0704 0.0393 -0.0045 8 FE1 2px -0.3584 0.0049 -0.1236 -0.6860 -0.1204 0.0062 0.0137 0.5665 0.3193 -0.0366 9 FE1 2px 0.4403 -0.0062 0.1493 0.8515 0.1655 -0.0088 -0.0183 -0.7676 -0.4030 0.0451 10 FE1 2px -0.9979 -0.0094 0.2330 -0.8454 -0.6457 0.0249 0.0293 1.1626 0.6095 -0.0165 11 FE1 2px -0.2800 0.0008 0.0451 -0.2341 -0.1080 0.0019 0.0113 0.2619 0.2118 -0.0045 12 FE1 2pz 0.0011 -0.1052 -0.0041 -0.0010 0.0001 0.0141 -0.0658 0.0011 0.0018 0.0821 13 FE1 2pz 0.0088 -0.8341 -0.0326 -0.0081 0.0010 0.1138 -0.5285 0.0090 0.0149 0.6653 14 FE1 2pz -0.0091 1.0318 0.0405 0.0103 -0.0007 -0.1138 0.6787 -0.0119 -0.0187 -0.8164 15 FE1 2pz -0.0165 -1.9340 -0.0716 -0.0147 0.0080 0.1989 -1.2060 0.0142 0.0077 0.0430 16 FE1 2pz -0.0463 -0.9778 -0.0337 -0.0053 0.0182 0.1806 -0.3665 0.0108 0.0186 0.1671 17 FE1 3d0 -0.0022 0.0191 0.0004 0.0004 0.0001 -0.0097 -0.0210 0.0005 0.0025 0.0782 18 FE1 3d0 0.0101 0.0137 0.0010 -0.0002 -0.0031 -0.0393 0.0690 -0.0016 -0.0077 -0.1948 19 FE1 3d0 -0.0213 0.5529 0.0197 0.0034 0.0112 0.0330 0.4227 0.0030 0.0173 0.0932 20 FE1 3d1+ -0.0575 0.0009 -0.0353 0.0159 -0.0247 0.0016 0.0025 0.0772 -0.0195 0.0022 21 FE1 3d1+ 0.2513 0.0015 0.0182 0.0034 0.1397 -0.0062 -0.0064 -0.2195 -0.0109 -0.0141 22 FE1 3d1+ 0.2242 0.0068 -0.2912 0.1836 0.3148 -0.0130 -0.0054 -0.5423 -0.3984 0.0140 23 FE1 3d2+ 0.0238 -0.0011 0.0011 0.1069 -0.0217 0.0007 0.0002 0.0170 0.0215 -0.0038 24 FE1 3d2+ -0.1115 0.0016 0.0488 -0.3150 0.0089 -0.0001 0.0004 -0.0099 -0.0252 0.0161 25 FE1 3d2+ -0.1778 -0.0052 0.0984 -0.4134 0.0493 0.0000 0.0101 0.2290 0.1381 -0.0148 26 FE1 4f0 0.0004 -0.0087 -0.0005 -0.0001 -0.0005 -0.0110 -0.0048 0.0003 -0.0005 -0.0258 27 FE1 4f1+ 0.0092 0.0000 -0.0067 -0.0016 0.0066 -0.0002 -0.0002 -0.0037 -0.0011 0.0001 28 FE1 4f2+ -0.0101 -0.0004 0.0094 -0.0224 -0.0026 0.0002 0.0000 0.0079 -0.0004 0.0014 29 FE1 4f3+ 0.0002 -0.0191 -0.0007 -0.0001 -0.0004 -0.0100 -0.0099 0.0002 -0.0006 -0.0249 30 FE2 1s 0.0047 0.0690 0.0005 -0.0004 0.0055 0.2304 -0.2172 0.0004 0.0033 0.0214 31 FE2 1s 0.0191 0.2674 0.0016 -0.0019 0.0221 0.9306 -0.9094 0.0019 0.0146 0.1170 32 FE2 1s -0.0176 -0.1821 0.0002 0.0021 -0.0182 -0.7795 0.8624 -0.0031 -0.0169 -0.2227 33 FE2 1s 0.0204 -0.4340 -0.0231 -0.0081 -0.0053 0.0032 -1.4838 0.0217 0.0176 0.4237 34 FE2 1s -0.2043 -3.1829 -0.1038 -0.0121 0.0792 0.4663 0.1516 0.0251 0.0793 0.6873 35 FE2 1s -0.0131 -0.3805 -0.0140 -0.0031 0.0029 0.0412 -0.1146 0.0041 0.0068 0.1302 36 FE2 2px 0.1238 0.0026 -0.0430 -0.0159 0.0771 -0.0014 0.0004 0.0289 -0.0115 -0.0001 37 FE2 2px 0.9990 0.0211 -0.3471 -0.1292 0.6285 -0.0118 0.0031 0.2380 -0.0960 -0.0009 38 FE2 2px -1.2557 -0.0260 0.4237 0.1455 -0.8169 0.0163 -0.0029 -0.2516 0.0618 0.0038 39 FE2 2px 1.2917 0.0154 -0.2094 0.3383 0.8889 -0.0277 -0.0154 -0.5912 0.4176 -0.0121 40 FE2 2px 0.4035 0.0042 -0.0432 0.0905 0.2204 -0.0073 -0.0016 -0.0965 0.1317 -0.0008 41 FE2 2pz -0.0038 -0.0415 -0.0008 0.0001 0.0028 0.0820 0.0084 -0.0009 0.0000 -0.0214 42 FE2 2pz -0.0306 -0.3348 -0.0068 0.0005 0.0227 0.6699 0.0693 -0.0073 -0.0002 -0.1764 43 FE2 2pz 0.0386 0.4506 0.0092 -0.0006 -0.0280 -0.8017 -0.1072 0.0091 -0.0007 0.2049 44 FE2 2pz -0.0389 -1.5153 -0.0457 -0.0066 0.0205 0.2685 -0.2973 0.0011 0.0199 0.3289 45 FE2 2pz -0.0526 -1.1157 -0.0388 -0.0072 0.0162 0.1453 -0.0943 0.0101 0.0233 0.3698 46 FE2 3d0 0.0016 0.0227 0.0007 0.0002 -0.0008 -0.0103 -0.0055 0.0001 0.0002 0.0384 47 FE2 3d0 -0.0072 -0.1460 -0.0052 -0.0015 0.0015 0.0029 -0.0265 0.0013 0.0018 -0.0340 48 FE2 3d0 0.0436 -0.5164 -0.0116 0.0026 0.0096 0.2444 -0.2523 -0.0138 -0.0057 0.1467 49 FE2 3d1+ -0.0070 -0.0002 0.0140 -0.0532 -0.0112 0.0019 0.0014 0.0982 -0.0867 0.0039 50 FE2 3d1+ 0.0242 -0.0016 0.0166 0.2056 -0.0240 -0.0059 -0.0064 -0.4244 0.3739 -0.0118 51 FE2 3d1+ 0.4279 -0.0023 0.0301 0.1698 0.6150 -0.0191 0.0014 -0.1401 0.1591 0.0004 52 FE2 3d2+ -0.0392 -0.0002 -0.0012 0.0196 0.0548 -0.0003 0.0004 0.0647 -0.0512 0.0015 53 FE2 3d2+ 0.0901 -0.0012 0.0375 -0.0176 -0.1543 -0.0005 -0.0017 -0.2603 0.2289 -0.0049 54 FE2 3d2+ 0.5104 0.0079 0.0139 -0.1081 0.0325 0.0041 -0.0093 0.0485 0.0618 -0.0123 55 FE2 4f0 0.0000 0.0079 0.0006 0.0002 -0.0008 -0.0171 0.0115 -0.0002 0.0001 0.0024 56 FE2 4f1+ -0.0046 0.0001 -0.0078 -0.0089 -0.0009 0.0004 0.0003 0.0204 -0.0208 0.0002 57 FE2 4f2+ -0.0100 0.0004 -0.0096 -0.0016 0.0052 0.0001 0.0002 0.0240 -0.0312 0.0010 58 FE2 4f3+ -0.0001 0.0009 0.0000 0.0001 0.0004 0.0160 -0.0096 -0.0001 -0.0003 -0.0082 59 H1 1s 0.0740 0.0506 -0.0455 -0.1319 0.0462 0.0385 -0.1846 0.0443 -0.4615 -0.4219 60 H1 1s 0.2812 -0.0326 0.1253 -0.3014 0.1723 -0.0651 0.3586 0.2417 0.4730 0.1014 61 H23 1s -0.0840 0.0929 0.0460 0.1313 -0.0437 0.0771 -0.3651 -0.0389 0.4326 -0.8061 62 H23 1s -0.2990 -0.0743 -0.1223 0.3060 -0.1823 -0.1169 0.6977 -0.2585 -0.4756 0.2353 63 O1 1s -0.2868 -0.1384 -0.6557 0.4140 -0.0739 0.2134 -0.5614 -0.1529 -0.7933 -0.3625 64 O1 1s -0.5202 -0.2717 -0.9177 0.8583 -0.2416 0.2590 -1.0065 -0.5601 -1.4654 -0.5599 65 O1 2px 0.1149 0.0224 -0.1144 -0.1513 0.0995 0.0672 -0.0503 0.1554 -0.0779 -0.1683 66 O1 2px -0.3342 0.0018 0.2094 0.3642 -0.2514 -0.1088 0.2551 -0.3282 0.4575 0.6274 67 O1 2px -0.2591 0.1198 -0.0895 0.3146 -0.1841 0.1002 -0.4676 -0.3126 -0.6145 -0.0665 68 O1 2pz -0.0083 -0.0058 0.0077 -0.0432 -0.0055 0.0955 0.0037 0.1045 -0.0675 0.0525 69 O1 2pz 0.2765 -0.0823 -0.0562 0.2504 0.1507 -0.1632 -0.0551 -0.4586 0.1957 -0.1366 70 O1 2pz 0.6638 -0.0901 -0.0489 0.2789 0.2083 -0.0141 0.1797 -0.2227 -0.0028 0.0975 71 O1 3d0 -0.0235 -0.2642 0.4639 0.3114 0.1560 0.1691 0.2222 0.2525 -0.4075 -0.3467 72 O1 3d1+ -0.2109 0.2834 -0.0408 -0.2556 0.0778 0.4096 0.0145 0.4550 -0.3581 0.1950 73 O1 3d2+ 0.0529 -0.1725 0.3029 0.1319 0.1427 0.0768 0.3128 0.2774 0.4424 0.2752 74 O23 1s 0.3047 -0.3206 0.6258 -0.4248 0.0931 0.4196 -1.1145 0.1714 0.7796 -0.7867 75 O23 1s 0.5536 -0.5935 0.8610 -0.8776 0.2637 0.5046 -1.9783 0.5974 1.4431 -1.2495 76 O23 2px 0.0802 -0.0149 -0.0362 -0.0128 0.0885 -0.0687 0.0554 0.1547 0.0497 0.1555 77 O23 2px -0.2162 -0.0157 0.0065 0.0314 -0.2265 0.1126 -0.2633 -0.4126 -0.0954 -0.5860 78 O23 2px -0.1191 -0.1349 0.1028 0.1201 -0.2117 -0.0850 0.4415 -0.2804 -0.6471 0.0827 79 O23 2py 0.0999 -0.0228 -0.1117 -0.1679 0.0596 -0.1184 0.0932 0.0913 -0.1058 0.2767 80 O23 2py -0.2945 -0.0377 0.2251 0.4006 -0.1580 0.1938 -0.4486 -0.1355 0.5314 -1.0384 81 O23 2py -0.2472 -0.2150 -0.1696 0.2948 -0.1069 -0.1650 0.7898 -0.2226 -0.3454 0.1554 82 O23 2pz 0.0023 -0.0133 -0.0079 0.0446 0.0158 0.1858 0.0024 -0.1079 0.0718 0.0900 83 O23 2pz -0.2696 -0.1671 0.0461 -0.2557 -0.1703 -0.2958 -0.0846 0.4664 -0.2031 -0.2242 84 O23 2pz -0.7989 -0.2069 0.0363 -0.2778 -0.1627 -0.0198 0.4087 0.2442 0.0614 0.1911 85 O23 3d2- 0.1470 -0.2766 0.0822 -0.5216 -0.2652 0.1377 0.5251 -0.5171 -0.5940 0.4773 86 O23 3d1- 0.1020 -0.4811 -0.0997 -0.0904 -0.5400 -0.6772 0.0027 0.6767 -0.3435 -0.2685 87 O23 3d0 0.0530 -0.4710 -0.4867 -0.3175 -0.1428 0.3419 0.4475 -0.2733 0.3811 -0.6762 88 O23 3d1+ -0.6009 -0.2835 0.0346 -0.3651 1.0327 -0.4362 -0.0082 -0.2378 -0.1434 -0.1532 89 O23 3d2+ 0.3287 0.1416 0.7733 -0.6348 -0.1823 -0.0747 -0.3194 -0.3070 -0.1814 -0.2564 90 N12 1s 0.0011 -0.0002 -0.0007 0.0009 -0.0004 0.0001 -0.0091 0.0009 0.0006 0.0133 91 N12 2px 0.0330 -0.0539 -0.0332 -0.0032 0.0071 0.0003 -0.0419 -0.0024 0.0122 0.0327 92 N12 2px -0.0106 -0.0132 0.0599 0.2653 -0.0556 0.0210 -0.0618 -0.0870 -0.0701 0.0401 93 N12 2py -0.0203 -0.0960 -0.0029 -0.0231 -0.0251 0.0018 -0.0724 0.0388 0.0212 0.0574 94 N12 2py -0.0073 -0.0156 -0.0024 -0.1563 0.0753 0.0331 -0.0951 0.0251 0.0498 0.0579 95 N12 2pz -0.0028 -0.0451 -0.0244 -0.0236 -0.0178 0.0158 -0.0559 0.0250 0.0198 0.0580 96 N12 2pz -0.0278 0.0011 0.0976 0.0099 -0.0606 -0.0633 0.0530 0.1165 0.0812 0.0579 97 N3 1s -0.0010 -0.0006 0.0003 -0.0008 0.0006 -0.0002 -0.0045 -0.0013 -0.0006 0.0071 98 N3 2px -0.0015 0.0628 -0.0124 -0.0230 -0.0193 0.0001 0.0457 0.0347 0.0266 -0.0398 99 N3 2px 0.0025 0.0042 0.0303 -0.0006 0.0314 -0.0216 0.0551 -0.0313 -0.0060 -0.0360 100 N3 2pz 0.0036 -0.0250 0.0215 0.0209 0.0169 0.0067 -0.0303 -0.0216 -0.0157 0.0307 101 N3 2pz 0.0242 0.0056 -0.0963 -0.0090 0.0579 -0.0365 0.0273 -0.1183 -0.0838 0.0358 102 N45 1s -0.0004 0.0023 -0.0015 -0.0011 0.0005 -0.0035 -0.0065 0.0023 -0.0024 0.0038 103 N45 2px 0.0164 0.0387 -0.0226 -0.0310 0.0038 -0.0213 -0.0065 0.0306 -0.0011 0.0060 104 N45 2px -0.2228 0.0213 0.0641 0.1371 0.0480 0.0318 -0.0867 -0.0021 -0.1365 0.0188 105 N45 2py 0.0454 0.0660 -0.0175 0.0036 0.0530 -0.0384 -0.0128 0.0193 -0.0211 0.0117 106 N45 2py 0.1578 0.0514 -0.0133 -0.0937 -0.0632 0.0621 -0.1544 0.0456 0.0113 0.0122 107 N45 2pz -0.0395 -0.0426 0.0307 0.0108 -0.0270 0.0250 0.0315 -0.0187 0.0194 -0.0055 108 N45 2pz -0.0302 -0.0719 -0.0441 -0.0410 -0.1369 0.0572 -0.0569 0.0106 -0.0460 -0.0287 109 N6 1s 0.0012 0.0009 0.0015 0.0007 -0.0013 -0.0019 -0.0029 -0.0018 0.0025 0.0017 110 N6 2px 0.0444 -0.0366 -0.0287 -0.0117 0.0510 0.0206 0.0085 0.0301 -0.0195 -0.0055 111 N6 2px -0.0078 -0.0262 0.0173 -0.0147 -0.0302 -0.0307 0.0842 0.0424 -0.0521 -0.0094 112 N6 2pz 0.0318 -0.0183 -0.0327 -0.0119 0.0267 0.0120 0.0157 0.0191 -0.0196 -0.0018 113 N6 2pz 0.0561 -0.0407 0.0444 0.0467 0.1505 0.0224 -0.0275 -0.0205 0.0443 -0.0155 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7456 2.8925 3.1072 3.2716 3.5183 4.9269 4.9361 4.9664 4.9684 5.2323 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0002 -0.2703 -0.0022 0.5123 0.3727 0.0000 -0.0224 -0.0007 0.0331 0.0139 2 FE1 1s 0.0009 -1.1041 -0.0094 2.2734 1.7326 0.0002 -0.1095 -0.0036 0.1662 0.0690 3 FE1 1s -0.0089 0.9567 0.0102 -2.5426 -2.2042 -0.0003 0.1470 0.0051 -0.2400 -0.0946 4 FE1 1s 0.0382 -0.0380 -0.0088 3.3733 3.3022 0.0000 -0.3348 -0.0089 0.4241 0.1488 5 FE1 1s -0.0352 -0.1021 0.0246 -1.2777 -1.2550 0.0089 -0.1835 -0.0004 0.0209 0.3296 6 FE1 1s 0.0000 0.0111 0.0010 0.2047 -0.0118 0.0007 -0.0336 0.0000 0.0135 0.0415 7 FE1 2px 0.0889 0.0001 0.0388 -0.0002 0.0000 -0.0013 0.0000 0.0034 0.0001 -0.0001 8 FE1 2px 0.7231 0.0005 0.3212 -0.0013 0.0004 -0.0119 -0.0001 0.0307 0.0005 -0.0007 9 FE1 2px -0.8827 -0.0012 -0.3159 0.0020 -0.0002 0.0182 0.0001 -0.0463 -0.0009 0.0016 10 FE1 2px 0.0178 0.0094 -0.9959 -0.0031 -0.0048 -0.0013 -0.0010 0.0285 0.0013 0.0033 11 FE1 2px 0.0233 0.0027 -0.1258 0.0021 0.0062 -0.0132 -0.0009 -0.0086 0.0010 0.0022 12 FE1 2pz 0.0031 0.0653 0.0001 -0.0172 0.0028 0.0000 0.0012 0.0000 -0.0012 -0.0007 13 FE1 2pz 0.0253 0.5346 0.0009 -0.1424 0.0240 -0.0001 0.0107 0.0002 -0.0107 -0.0088 14 FE1 2pz -0.0309 -0.6315 -0.0012 0.2792 0.1002 0.0002 -0.0262 -0.0007 0.0365 0.0249 15 FE1 2pz -0.0016 -0.2542 -0.0003 -2.3278 -1.8012 -0.0014 0.2728 0.0072 -0.2998 -0.2099 16 FE1 2pz 0.0048 0.0226 -0.0045 -0.1150 0.0840 -0.0023 0.0728 0.0009 -0.0333 -0.1205 17 FE1 3d0 0.0025 -0.0407 -0.0003 -0.0615 -0.0467 -0.0001 0.0170 0.0004 -0.0184 -0.0079 18 FE1 3d0 -0.0066 0.1738 0.0020 0.3185 0.0835 0.0004 -0.0625 -0.0013 0.0483 0.0336 19 FE1 3d0 0.0042 -0.2057 -0.0059 1.0297 0.7312 -0.0010 -0.0543 -0.0029 0.1604 0.0765 20 FE1 3d1+ -0.0483 0.0009 -0.1276 -0.0005 -0.0006 -0.0028 0.0000 -0.0026 -0.0001 0.0006 21 FE1 3d1+ 0.3415 -0.0037 0.6633 0.0001 0.0018 -0.0026 0.0001 0.0393 0.0008 -0.0031 22 FE1 3d1+ -0.0553 -0.0016 0.3049 0.0063 0.0050 0.0066 -0.0010 -0.0202 -0.0015 -0.0028 23 FE1 3d2+ 0.0774 0.0001 0.0407 -0.0002 -0.0004 0.0000 0.0000 0.0012 0.0000 0.0004 24 FE1 3d2+ -0.3611 0.0009 -0.3090 0.0002 0.0008 0.0035 0.0001 -0.0215 -0.0001 -0.0007 25 FE1 3d2+ 0.2728 0.0043 -0.2981 0.0030 -0.0026 -0.0036 -0.0008 0.0343 -0.0009 0.0004 26 FE1 4f0 -0.0009 -0.0107 0.0005 0.0245 -0.0873 0.0002 -0.0164 0.0007 -0.0804 -0.7057 27 FE1 4f1+ 0.0091 -0.0001 0.0410 0.0005 0.0010 -0.0070 0.0000 0.0609 0.0011 0.1581 28 FE1 4f2+ -0.0275 0.0003 -0.0709 0.0002 0.0000 0.0050 0.0000 -0.0584 -0.0007 0.0711 29 FE1 4f3+ -0.0011 -0.0201 0.0004 -0.0222 -0.0865 -0.0001 0.0212 0.0016 -0.0851 0.6807 30 FE2 1s 0.0017 -0.3535 -0.0029 -0.4408 0.2334 0.0002 0.0170 -0.0003 0.0237 -0.0200 31 FE2 1s 0.0085 -1.5440 -0.0129 -2.0215 1.1006 0.0010 0.0846 -0.0015 0.1222 -0.0997 32 FE2 1s -0.0128 1.6392 0.0149 2.4250 -1.3992 -0.0011 -0.1166 0.0022 -0.1815 0.1356 33 FE2 1s 0.0179 -1.4779 -0.0148 -3.5581 1.2980 0.0014 0.1809 -0.0019 0.1895 -0.2785 34 FE2 1s 0.0152 0.6530 -0.0205 1.1709 0.5508 -0.0099 0.2352 0.0019 -0.0644 -0.2950 35 FE2 1s 0.0042 -0.0276 -0.0008 -0.1834 0.0025 -0.0006 0.0365 0.0001 -0.0238 -0.0370 36 FE2 2px 0.0088 -0.0001 0.0066 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 37 FE2 2px 0.0723 -0.0009 0.0566 0.0007 0.0004 -0.0005 0.0003 0.0007 0.0000 -0.0018 38 FE2 2px -0.1300 0.0009 -0.0244 -0.0014 -0.0005 0.0008 -0.0005 0.0144 0.0002 0.0024 39 FE2 2px 0.1273 -0.0002 -0.3612 0.0046 -0.0004 0.0078 0.0014 -0.2275 -0.0035 0.0031 40 FE2 2px -0.0337 0.0015 -0.0698 0.0021 0.0024 0.0004 0.0023 -0.0027 -0.0005 -0.0021 41 FE2 2pz -0.0007 -0.0252 -0.0002 -0.0076 0.0127 -0.0001 0.0013 0.0001 0.0002 -0.0007 42 FE2 2pz -0.0057 -0.2099 -0.0019 -0.0627 0.1077 -0.0005 0.0118 0.0005 0.0016 -0.0060 43 FE2 2pz 0.0063 0.3079 0.0034 0.2148 -0.2645 0.0008 -0.0289 -0.0008 -0.0205 0.0188 44 FE2 2pz 0.0143 -0.6207 -0.0138 -2.5231 0.7295 -0.0031 0.2481 0.0040 0.1136 -0.2289 45 FE2 2pz 0.0104 0.0621 -0.0047 -0.0551 0.1980 -0.0023 0.1031 -0.0008 -0.0395 -0.0992 46 FE2 3d0 0.0015 0.0057 0.0004 0.0883 -0.0296 0.0001 -0.0079 -0.0001 0.0008 0.0159 47 FE2 3d0 -0.0018 -0.0081 -0.0014 -0.4292 0.0119 -0.0004 0.0405 0.0008 -0.0153 -0.0606 48 FE2 3d0 0.0114 -0.4557 -0.0041 -1.0522 0.1225 0.0013 0.1202 0.0008 0.0171 -0.0373 49 FE2 3d1+ -0.0542 -0.0007 0.0697 -0.0004 0.0003 -0.0010 0.0001 0.0193 0.0000 -0.0001 50 FE2 3d1+ 0.1093 0.0029 -0.3192 0.0017 -0.0012 0.0076 0.0000 -0.0980 -0.0006 0.0029 51 FE2 3d1+ -0.0033 0.0021 -0.1200 0.0090 0.0079 0.0005 -0.0003 -0.0945 -0.0036 0.0011 52 FE2 3d2+ -0.0153 -0.0005 0.0127 -0.0005 -0.0005 0.0009 0.0002 0.0098 0.0000 -0.0003 53 FE2 3d2+ 0.0288 0.0021 -0.1027 0.0025 0.0021 -0.0035 -0.0007 -0.0543 -0.0003 0.0021 54 FE2 3d2+ 0.1590 -0.0022 -0.1615 -0.0088 -0.0123 -0.0036 0.0045 -0.0205 -0.0004 -0.0006 55 FE2 4f0 0.0002 -0.0001 -0.0003 0.0176 0.0825 -0.0022 0.6818 0.0139 -0.7210 -0.0161 56 FE2 4f1+ 0.0026 0.0000 0.0342 0.0003 -0.0002 0.8056 0.0065 -0.5886 -0.0077 0.0045 57 FE2 4f2+ -0.0060 -0.0005 0.0424 -0.0003 0.0004 -0.5923 -0.0015 -0.8017 -0.0152 0.0049 58 FE2 4f3+ -0.0005 0.0079 0.0005 0.0357 -0.0676 -0.0064 0.7294 -0.0093 0.6756 -0.0153 59 H1 1s 0.5422 0.2538 -0.3676 -0.0477 0.1105 -0.0061 -0.0042 0.0119 -0.0037 -0.0018 60 H1 1s 0.0280 0.0430 -0.0746 0.0407 -0.3460 -0.0315 0.0170 0.0395 -0.0605 0.0058 61 H23 1s -0.5915 0.5084 0.3698 -0.0943 0.2317 0.0060 -0.0091 -0.0116 -0.0073 -0.0014 62 H23 1s -0.0160 0.0790 0.0820 0.0784 -0.7054 0.0324 0.0343 -0.0385 -0.1238 0.0331 63 O1 1s -0.0852 -0.2264 1.3954 0.2239 -0.9651 0.0056 -0.0049 0.1401 -0.1323 0.0015 64 O1 1s -0.2838 -0.2095 2.5026 0.3027 -1.9231 0.0188 -0.0054 0.2386 -0.2728 -0.0029 65 O1 2px 0.1880 -0.0493 0.0960 0.0525 -0.1783 -0.0114 -0.0017 0.0456 -0.0338 -0.0006 66 O1 2px -0.7139 -0.1343 -0.4044 -0.1042 0.9710 0.0332 -0.0023 -0.1585 0.1783 0.0022 67 O1 2px -0.0316 -0.2266 0.3188 0.0000 0.3954 0.0246 -0.0231 0.0099 0.0579 -0.0131 68 O1 2pz -0.0965 0.0526 -0.0523 0.0523 0.0063 0.0086 -0.0033 0.0292 -0.0222 0.0010 69 O1 2pz 0.3307 -0.1950 0.2597 -0.4659 -0.0720 -0.0163 0.0342 -0.1004 0.0459 -0.0250 70 O1 2pz -0.0817 0.1197 -0.0146 0.6957 0.2749 0.0058 -0.0164 -0.0045 0.0198 -0.0166 71 O1 3d0 0.3530 0.1415 -0.0390 0.0138 0.1755 0.0008 -0.0050 0.0164 0.0126 0.0027 72 O1 3d1+ -0.4931 0.1958 -0.1936 0.2226 0.0083 0.0017 -0.0141 0.0340 -0.0140 0.0122 73 O1 3d2+ -0.3215 -0.3283 0.5066 0.0885 -0.2348 0.0013 0.0020 0.0178 -0.0217 0.0004 74 O23 1s 0.0362 -0.4271 -1.3891 0.4539 -1.9469 -0.0056 -0.0072 -0.1338 -0.2716 0.0125 75 O23 1s 0.2042 -0.3712 -2.4864 0.6146 -3.8754 -0.0188 -0.0049 -0.2255 -0.5579 0.0091 76 O23 2px 0.1314 0.0489 -0.0724 -0.0528 0.1775 0.0078 0.0016 0.0209 0.0347 -0.0019 77 O23 2px -0.4631 0.1372 0.2231 0.1056 -0.9682 -0.0092 0.0025 -0.0460 -0.1807 0.0073 78 O23 2px 0.1802 0.2166 0.2174 -0.0083 -0.4181 0.0235 0.0217 0.0570 -0.0587 0.0168 79 O23 2py 0.1645 0.0835 0.1498 -0.0928 0.3091 -0.0178 0.0027 0.0389 0.0602 -0.0089 80 O23 2py -0.6472 0.2434 -0.5773 0.1861 -1.6818 0.0441 0.0041 -0.1480 -0.3144 0.0268 81 O23 2py -0.1329 0.3819 0.2548 -0.0015 -0.6884 0.0156 0.0360 -0.0211 -0.1001 0.0293 82 O23 2pz 0.1026 0.1054 0.0528 0.1062 0.0141 -0.0087 -0.0063 -0.0282 -0.0456 0.0091 83 O23 2pz -0.3456 -0.3882 -0.2623 -0.9391 -0.1500 0.0162 0.0671 0.0992 0.0957 -0.0646 84 O23 2pz 0.0826 0.2529 -0.0003 1.4113 0.5720 -0.0111 -0.0396 0.0031 0.0408 -0.0267 85 O23 3d2- 0.2299 -0.5694 -0.2126 0.1542 -0.4118 -0.0035 0.0035 -0.0045 -0.0381 0.0017 86 O23 3d1- -0.4612 -0.3401 -0.1888 -0.3894 -0.0161 -0.0022 0.0245 0.0334 0.0256 -0.0224 87 O23 3d0 -0.3915 0.2864 0.0382 0.0285 0.3535 -0.0009 -0.0099 -0.0170 0.0248 0.0024 88 O23 3d1+ -0.2339 -0.1966 -0.0681 -0.2224 -0.0074 0.0068 0.0141 0.0097 0.0145 -0.0146 89 O23 3d2+ -0.3095 0.3244 0.6463 -0.0897 0.2388 -0.0037 -0.0022 0.0259 0.0223 -0.0042 90 N12 1s 0.0030 0.0024 0.0070 -0.0027 -0.0029 0.0059 0.0252 -0.0060 -0.0499 -0.0265 91 N12 2px 0.0323 0.0098 0.0186 -0.0038 0.0066 0.0006 0.0030 -0.0020 -0.0061 -0.0025 92 N12 2px -0.0546 -0.0764 0.2374 0.1172 0.1024 -0.0020 -0.0016 0.0059 0.0244 -0.0014 93 N12 2py 0.0387 0.0171 0.0313 -0.0069 0.0113 0.0006 0.0053 0.0017 -0.0104 -0.0059 94 N12 2py 0.0864 -0.1275 -0.1056 0.2068 0.1756 0.0001 -0.0034 0.0117 0.0406 0.0027 95 N12 2pz 0.0338 0.0021 0.0224 0.0126 0.0309 0.0014 0.0031 0.0011 -0.0051 -0.0020 96 N12 2pz 0.0233 0.0972 -0.0832 0.1237 0.1553 -0.0024 -0.0128 0.0053 -0.0043 -0.0101 97 N3 1s -0.0027 0.0015 -0.0065 -0.0013 -0.0015 -0.0056 0.0123 0.0084 -0.0247 -0.0224 98 N3 2px 0.0530 -0.0104 0.0397 0.0022 -0.0087 0.0004 -0.0022 0.0008 0.0045 0.0024 99 N3 2px 0.0412 0.0749 0.0306 -0.1174 -0.1012 -0.0001 0.0015 0.0141 -0.0238 -0.0015 100 N3 2pz -0.0271 0.0014 -0.0219 0.0043 0.0126 -0.0017 0.0023 -0.0003 -0.0040 -0.0029 101 N3 2pz -0.0222 0.0483 0.0823 0.0661 0.0834 0.0025 -0.0071 -0.0058 -0.0023 -0.0040 102 N45 1s -0.0008 -0.0039 0.0055 0.0154 -0.0061 0.0015 -0.0278 0.0311 -0.0155 0.0959 103 N45 2px 0.0022 0.0000 -0.0043 0.0104 0.0026 0.0033 -0.0037 0.0082 0.0000 0.0071 104 N45 2px -0.1081 -0.1020 0.1477 -0.1179 0.0226 -0.0056 0.0028 0.0071 -0.0010 -0.0046 105 N45 2py -0.0065 -0.0009 0.0202 0.0180 0.0053 -0.0025 -0.0073 0.0068 -0.0004 0.0124 106 N45 2py 0.0623 -0.1750 -0.0510 -0.2114 0.0263 0.0069 0.0135 -0.0195 -0.0002 -0.0070 107 N45 2pz 0.0060 0.0213 -0.0173 -0.0030 -0.0036 -0.0028 0.0029 -0.0059 -0.0063 -0.0085 108 N45 2pz -0.0154 -0.0073 0.0508 0.1737 -0.1108 0.0062 0.0146 0.0332 -0.0031 0.0116 109 N6 1s 0.0011 -0.0013 -0.0057 0.0083 -0.0035 -0.0008 -0.0204 -0.0170 -0.0018 0.0458 110 N6 2px -0.0051 0.0003 0.0153 -0.0098 -0.0023 -0.0009 0.0046 0.0093 0.0000 -0.0070 111 N6 2px -0.0037 0.0980 0.0297 0.1160 -0.0207 0.0009 -0.0066 -0.0110 0.0003 0.0035 112 N6 2pz -0.0068 0.0102 0.0179 -0.0021 -0.0019 0.0025 0.0019 0.0053 -0.0032 -0.0042 113 N6 2pz 0.0172 -0.0029 -0.0538 0.0912 -0.0533 -0.0057 0.0062 -0.0302 -0.0026 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2369 5.3041 5.3138 5.4451 5.5476 5.5673 5.6863 40.0795 40.1136 40.4810 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0031 -0.0038 0.0489 -0.0113 -0.0139 -0.0013 -0.0004 0.0000 -0.0008 0.0001 2 FE1 1s -0.0150 -0.0197 0.2552 -0.0498 -0.0830 -0.0078 -0.0027 0.0000 0.0022 -0.0005 3 FE1 1s 0.0201 0.0304 -0.4001 0.0438 0.1646 0.0154 0.0066 0.0000 0.0011 0.0009 4 FE1 1s -0.0298 -0.0578 0.8103 0.0031 -0.6142 -0.0595 -0.0320 0.0000 -0.1069 -0.0013 5 FE1 1s -0.0512 0.0255 -0.4908 0.5728 1.0490 0.1213 0.0702 -0.0003 -0.6966 -0.0084 6 FE1 1s -0.0074 0.0005 -0.0180 0.0166 0.0253 0.0030 0.0020 0.0000 -0.0825 -0.0007 7 FE1 2px -0.0002 -0.0025 -0.0001 0.0000 0.0000 0.0011 -0.0031 0.0400 0.0001 1.2430 8 FE1 2px -0.0021 -0.0236 -0.0015 -0.0004 0.0003 0.0101 -0.0299 0.0236 0.0001 0.7966 9 FE1 2px 0.0096 0.0187 0.0014 0.0006 0.0003 -0.0227 0.0433 -0.0062 -0.0001 -0.4225 10 FE1 2px 0.0109 0.3438 0.0274 0.0022 -0.0237 0.3264 -0.0485 -0.1318 0.0001 0.2248 11 FE1 2px -0.0018 0.0200 0.0010 0.0026 -0.0248 0.1494 0.1564 -0.0353 0.0001 0.0591 12 FE1 2pz 0.0001 -0.0003 0.0021 -0.0016 0.0112 0.0010 0.0007 0.0001 0.0841 0.0244 13 FE1 2pz 0.0009 -0.0028 0.0221 -0.0151 0.1060 0.0096 0.0067 0.0001 0.0507 0.0157 14 FE1 2pz -0.0029 0.0028 -0.0050 0.0276 -0.1987 -0.0180 -0.0121 0.0000 -0.0246 -0.0084 15 FE1 2pz 0.0350 0.0281 -0.4912 0.0313 0.9616 0.0876 0.0532 0.0001 0.2048 0.0066 16 FE1 2pz 0.0209 -0.0014 0.0718 -0.0879 -0.2203 -0.0245 -0.0147 0.0001 0.2280 0.0024 17 FE1 3d0 0.0014 0.0000 -0.0026 0.0059 0.0209 0.0019 0.0013 0.0000 0.0006 0.0001 18 FE1 3d0 -0.0057 0.0007 -0.0005 -0.0466 -0.0831 -0.0071 -0.0047 0.0000 -0.0251 -0.0002 19 FE1 3d0 -0.0128 -0.0133 0.2410 -0.1357 -0.4239 -0.0441 -0.0292 0.0000 0.0081 -0.0027 20 FE1 3d1+ 0.0037 0.0261 0.0023 0.0002 0.0003 0.0055 -0.0109 -0.0032 0.0000 -0.0021 21 FE1 3d1+ -0.0168 -0.1552 -0.0135 -0.0007 -0.0041 -0.0317 0.0936 0.0251 0.0000 0.0202 22 FE1 3d1+ -0.0160 -0.1181 -0.0040 -0.0011 0.0517 -0.2676 -0.4382 0.0540 0.0000 -0.0830 23 FE1 3d2+ 0.0018 -0.0163 -0.0016 0.0001 0.0000 -0.0060 0.0066 0.0005 0.0000 0.0017 24 FE1 3d2+ -0.0013 0.1008 0.0088 -0.0005 0.0015 0.0326 -0.0619 -0.0080 0.0000 -0.0141 25 FE1 3d2+ -0.0241 0.0459 0.0029 0.0054 -0.0111 -0.0873 0.3596 -0.0291 0.0001 0.0624 26 FE1 4f0 0.1241 -0.0507 0.6635 0.1759 -0.0033 0.0009 0.0087 0.0000 0.0021 0.0000 27 FE1 4f1+ 0.8915 0.4171 0.0336 -0.0008 0.0052 0.0276 0.0006 -0.0016 0.0000 -0.0006 28 FE1 4f2+ 0.4171 -0.8991 -0.0711 0.0020 -0.0071 -0.0261 -0.0280 0.0015 0.0000 0.0008 29 FE1 4f3+ -0.1200 -0.0564 0.7022 0.0803 -0.0743 -0.0068 -0.0023 0.0000 0.0004 0.0000 30 FE2 1s 0.0035 -0.0024 0.0297 0.0131 0.0116 0.0015 0.0009 0.0000 -0.0032 0.0000 31 FE2 1s 0.0174 -0.0123 0.1513 0.0775 0.0609 0.0079 0.0044 0.0000 0.0290 0.0000 32 FE2 1s -0.0236 0.0176 -0.2161 -0.1478 -0.0930 -0.0113 -0.0065 0.0000 -0.0573 -0.0002 33 FE2 1s 0.0489 -0.0163 0.1664 0.4529 0.3913 0.0431 0.0239 0.0001 0.0830 0.0028 34 FE2 1s 0.0467 -0.0191 0.4075 -0.6392 -1.0158 -0.1186 -0.0679 0.0004 0.7855 0.0064 35 FE2 1s 0.0062 0.0006 0.0040 -0.0130 -0.0321 -0.0045 -0.0026 0.0000 0.0619 0.0012 36 FE2 2px -0.0010 -0.0026 -0.0002 0.0000 -0.0001 0.0022 -0.0020 1.2427 -0.0005 -0.0409 37 FE2 2px -0.0101 -0.0247 -0.0017 -0.0001 -0.0011 0.0216 -0.0193 0.7950 -0.0003 -0.0282 38 FE2 2px 0.0135 0.0359 0.0024 0.0002 0.0008 -0.0277 0.0351 -0.4192 0.0002 0.0209 39 FE2 2px 0.0230 -0.0310 0.0003 -0.0039 0.0239 -0.0934 -0.2632 0.2398 -0.0001 -0.1259 40 FE2 2px -0.0074 0.0058 0.0016 -0.0005 0.0243 -0.2202 -0.0780 0.0611 0.0000 -0.0389 41 FE2 2pz 0.0001 -0.0001 0.0008 0.0105 0.0022 0.0001 0.0000 0.0005 1.2416 -0.0018 42 FE2 2pz 0.0009 -0.0006 0.0070 0.1015 0.0208 0.0008 0.0004 0.0003 0.7993 -0.0012 43 FE2 2pz -0.0030 0.0027 -0.0327 -0.1941 -0.0410 -0.0017 -0.0010 -0.0002 -0.4342 0.0007 44 FE2 2pz 0.0385 -0.0093 0.0755 0.7469 0.4464 0.0331 0.0224 0.0002 0.3984 0.0033 45 FE2 2pz 0.0159 -0.0038 0.0896 -0.1806 -0.2406 -0.0266 -0.0163 0.0001 0.2148 0.0029 46 FE2 3d0 -0.0027 0.0011 -0.0132 -0.0187 -0.0146 -0.0010 -0.0009 0.0000 -0.0048 0.0000 47 FE2 3d0 0.0104 -0.0024 0.0220 0.0680 0.0859 0.0062 0.0049 0.0000 0.0207 0.0004 48 FE2 3d0 0.0067 -0.0051 0.0156 0.2487 0.2928 0.0393 0.0184 0.0002 0.0988 0.0009 49 FE2 3d1+ -0.0007 -0.0066 -0.0005 -0.0001 0.0001 -0.0065 0.0062 0.0006 0.0000 0.0032 50 FE2 3d1+ 0.0165 0.0473 0.0037 0.0009 -0.0029 0.0695 -0.0447 -0.0090 0.0000 -0.0229 51 FE2 3d1+ 0.0035 -0.0225 0.0013 0.0014 0.0550 -0.5329 -0.1172 0.0956 0.0001 -0.0619 52 FE2 3d2+ -0.0016 -0.0036 -0.0004 -0.0004 -0.0002 -0.0032 0.0068 0.0006 0.0000 0.0003 53 FE2 3d2+ 0.0108 0.0276 0.0026 0.0020 -0.0008 0.0412 -0.0436 -0.0060 0.0000 -0.0054 54 FE2 3d2+ 0.0031 -0.0185 -0.0039 -0.0090 0.0089 -0.2505 0.2143 0.0538 -0.0002 -0.0156 55 FE2 4f0 0.0026 0.0047 -0.0749 -0.0139 0.0558 0.0120 0.0016 0.0000 0.0007 0.0000 56 FE2 4f1+ 0.0211 0.0519 0.0035 0.0038 0.0035 -0.0146 -0.0098 -0.0001 0.0000 -0.0018 57 FE2 4f2+ 0.0218 0.0579 0.0032 0.0058 0.0038 -0.0209 0.0001 0.0000 0.0000 -0.0012 58 FE2 4f3+ 0.0025 -0.0047 0.0626 0.0438 -0.0097 -0.0008 -0.0003 0.0000 0.0009 0.0000 59 H1 1s -0.0050 0.0003 -0.0085 -0.0014 0.0091 -0.0261 0.0398 0.0135 0.0022 0.0152 60 H1 1s -0.0424 -0.0534 -0.0886 -0.1435 0.0763 -0.0147 0.0165 0.0331 -0.0141 0.0321 61 H23 1s 0.0057 0.0015 -0.0162 -0.0014 0.0179 0.0278 -0.0378 -0.0135 0.0044 -0.0154 62 H23 1s 0.0344 0.0693 -0.1639 -0.2878 0.1529 0.0359 -0.0019 -0.0332 -0.0282 -0.0317 63 O1 1s -0.0121 -0.1863 -0.2250 -0.0839 0.0316 0.0449 -0.0630 -0.0009 -0.0070 0.0051 64 O1 1s -0.0131 -0.3542 -0.4601 -0.1857 0.1006 0.1388 -0.2039 -0.0363 -0.0374 -0.0378 65 O1 2px -0.0183 -0.0476 -0.0573 -0.0338 0.0186 -0.0125 0.0197 0.0156 0.0025 0.0186 66 O1 2px 0.0584 0.1945 0.2951 0.1842 -0.1247 0.0631 -0.1077 -0.0512 0.0183 -0.0638 67 O1 2px 0.0268 -0.0312 0.0743 0.1431 -0.0819 0.1334 -0.2005 -0.0448 0.0222 -0.0446 68 O1 2pz -0.0148 0.0214 0.0266 -0.0026 0.0006 0.0121 0.0050 -0.0006 0.0042 -0.0023 69 O1 2pz 0.0371 -0.1144 -0.0949 0.0480 0.0597 -0.0657 -0.0196 0.0347 0.0082 -0.0170 70 O1 2pz -0.0018 -0.0162 0.1501 -0.2260 -0.3601 -0.1176 -0.0379 0.0933 0.0710 -0.0887 71 O1 3d0 0.0054 -0.0120 0.0099 0.0122 -0.0168 -0.0104 0.0122 0.0014 0.0039 0.0031 72 O1 3d1+ -0.0066 0.0534 0.0347 -0.0126 -0.0160 0.0027 -0.0056 -0.0016 -0.0019 -0.0080 73 O1 3d2+ -0.0045 -0.0388 -0.0392 -0.0145 0.0076 -0.0056 0.0092 0.0030 -0.0006 0.0072 74 O23 1s 0.0122 0.2349 -0.4026 -0.1659 0.0683 -0.0331 0.0640 0.0009 -0.0139 -0.0054 75 O23 1s 0.0173 0.4532 -0.8303 -0.3675 0.2071 -0.1054 0.2125 0.0362 -0.0747 0.0390 76 O23 2px 0.0056 -0.0328 0.0508 0.0335 -0.0188 -0.0013 -0.0148 0.0089 -0.0025 0.0087 77 O23 2px -0.0086 0.0952 -0.2708 -0.1831 0.1253 0.0282 0.0213 -0.0337 -0.0183 -0.0364 78 O23 2px 0.0042 -0.0729 -0.0850 -0.1464 0.0815 -0.0518 0.1509 -0.0623 -0.0223 -0.0438 79 O23 2py -0.0232 -0.0496 0.0886 0.0574 -0.0338 -0.0199 0.0279 0.0129 -0.0044 0.0170 80 O23 2py 0.0693 0.2399 -0.4636 -0.3145 0.2211 0.0979 -0.1131 -0.0398 -0.0316 -0.0529 81 O23 2py 0.0168 0.0215 -0.1287 -0.2496 0.1431 0.2066 -0.2984 -0.0158 -0.0384 -0.0250 82 O23 2pz 0.0125 -0.0275 0.0477 -0.0053 0.0043 -0.0111 -0.0041 0.0006 0.0083 0.0025 83 O23 2pz -0.0196 0.1339 -0.1611 0.0975 0.1005 0.0781 0.0257 -0.0348 0.0163 0.0170 84 O23 2pz 0.0062 -0.0074 0.3054 -0.4363 -0.7419 -0.0059 -0.0332 -0.0932 0.1424 0.0880 85 O23 3d2- -0.0040 0.0281 -0.0601 -0.0252 0.0144 0.0056 -0.0041 -0.0048 -0.0010 -0.0083 86 O23 3d1- 0.0048 0.0531 -0.0482 0.0207 0.0292 0.0040 -0.0098 -0.0053 0.0032 -0.0041 87 O23 3d0 -0.0063 0.0099 0.0229 0.0243 -0.0331 0.0055 -0.0151 -0.0014 0.0078 -0.0034 88 O23 3d1+ -0.0072 0.0285 -0.0278 0.0127 0.0158 0.0067 0.0095 0.0059 0.0019 -0.0093 89 O23 3d2+ -0.0150 -0.0452 0.0324 0.0143 -0.0083 -0.0066 0.0093 -0.0024 0.0006 0.0005 90 N12 1s 0.0153 0.0019 -0.1311 0.3038 -1.2051 0.0300 0.7827 -0.0025 -0.0003 -0.0036 91 N12 2px 0.0020 -0.0081 -0.0085 0.0201 -0.0598 -0.0050 0.0243 0.0023 0.0004 0.0028 92 N12 2px 0.0076 -0.0376 0.0289 -0.0358 0.0304 0.0755 0.0370 -0.0110 0.0165 -0.0234 93 N12 2py -0.0014 -0.0051 -0.0143 0.0348 -0.1060 0.0070 0.0661 -0.0009 0.0007 0.0060 94 N12 2py -0.0062 0.0227 0.0604 -0.0596 0.0745 -0.0455 0.0088 0.0018 0.0286 0.0182 95 N12 2pz 0.0026 -0.0054 0.0003 0.0255 -0.0843 0.0076 0.0461 0.0004 0.0014 0.0047 96 N12 2pz -0.0013 0.0298 0.0256 -0.0084 0.0366 0.0236 0.0421 -0.0113 -0.0075 0.0154 97 N3 1s -0.0025 0.0368 -0.0503 0.1409 -0.5065 -0.1859 -0.8911 0.0025 -0.0001 0.0031 98 N3 2px -0.0021 -0.0106 0.0027 -0.0116 0.0252 0.0096 0.0363 0.0004 -0.0004 0.0062 99 N3 2px 0.0006 0.0104 -0.0318 0.0362 -0.0406 -0.0098 0.0190 -0.0040 -0.0165 0.0040 100 N3 2pz -0.0017 0.0084 -0.0014 0.0181 -0.0575 -0.0264 -0.0910 -0.0004 0.0007 -0.0045 101 N3 2pz 0.0013 -0.0361 0.0103 -0.0026 0.0234 -0.0182 -0.0367 0.0113 -0.0037 -0.0148 102 N45 1s -0.0061 0.0340 -0.1874 1.1246 0.3902 -0.8322 0.1534 -0.0034 0.0182 -0.0021 103 N45 2px -0.0007 0.0033 -0.0121 0.0597 0.0149 -0.0262 0.0089 0.0029 -0.0056 0.0017 104 N45 2px -0.0052 -0.0155 0.0153 -0.0533 0.0248 -0.0743 -0.0636 -0.0262 -0.0138 -0.0116 105 N45 2py -0.0019 0.0002 -0.0214 0.1046 0.0293 -0.0758 0.0080 0.0054 -0.0098 -0.0011 106 N45 2py 0.0049 -0.0088 0.0257 -0.1027 0.0154 0.0455 0.0612 0.0157 -0.0240 0.0050 107 N45 2pz 0.0005 -0.0002 0.0133 -0.0767 -0.0245 0.0529 -0.0034 -0.0043 0.0062 -0.0002 108 N45 2pz -0.0026 0.0048 0.0084 0.0173 0.0056 0.0486 0.0108 -0.0172 0.0161 0.0117 109 N6 1s -0.0203 -0.0149 -0.0963 0.5710 0.0938 0.8613 -0.1398 0.0034 0.0091 0.0021 110 N6 2px 0.0019 -0.0010 0.0123 -0.0602 -0.0067 -0.0795 0.0106 0.0062 0.0056 -0.0001 111 N6 2px -0.0011 -0.0105 -0.0164 0.0520 -0.0140 -0.0155 0.0163 0.0005 0.0138 -0.0013 112 N6 2pz 0.0018 -0.0011 0.0066 -0.0394 -0.0053 -0.0550 0.0027 0.0043 0.0031 0.0002 113 N6 2pz -0.0007 -0.0069 0.0043 0.0106 0.0099 -0.0419 -0.0099 0.0173 0.0081 -0.0119 Orbital 111 112 113 Energy 40.5170 56.1307 56.5562 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2628 -1.6779 2 FE1 1s -0.0248 0.2399 -1.6401 3 FE1 1s 0.0465 -0.1211 0.9826 4 FE1 1s -0.0712 0.0351 -0.8605 5 FE1 1s -0.4120 0.1839 0.4575 6 FE1 1s -0.0356 -0.0076 -0.0222 7 FE1 2px -0.0244 0.0000 0.0000 8 FE1 2px -0.0156 0.0000 0.0000 9 FE1 2px 0.0083 0.0000 0.0000 10 FE1 2px -0.0044 0.0000 0.0000 11 FE1 2px -0.0012 0.0000 -0.0001 12 FE1 2pz 1.2411 -0.0021 0.0109 13 FE1 2pz 0.7971 -0.0031 0.0196 14 FE1 2pz -0.4280 0.0033 -0.0446 15 FE1 2pz 0.3376 0.1149 0.4241 16 FE1 2pz 0.1180 -0.0270 -0.0262 17 FE1 3d0 0.0033 0.0038 0.0080 18 FE1 3d0 -0.0115 -0.0332 -0.0373 19 FE1 3d0 -0.1444 -0.0511 -0.2225 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0004 0.0000 0.0000 22 FE1 3d1+ 0.0016 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0003 0.0000 0.0000 25 FE1 3d2+ -0.0012 0.0000 0.0000 26 FE1 4f0 0.0013 0.0036 -0.0009 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0003 0.0009 -0.0035 30 FE2 1s 0.0008 1.6758 0.2718 31 FE2 1s 0.0011 1.6291 0.2814 32 FE2 1s -0.0095 -0.9568 -0.1906 33 FE2 1s 0.1466 0.7181 0.2810 34 FE2 1s 0.3103 -0.4006 -0.2878 35 FE2 1s 0.0583 0.0134 0.0158 36 FE2 2px 0.0007 0.0000 0.0000 37 FE2 2px 0.0005 0.0000 0.0000 38 FE2 2px -0.0004 0.0000 0.0000 39 FE2 2px 0.0024 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0857 0.0127 -0.0007 42 FE2 2pz -0.0583 0.0223 -0.0005 43 FE2 2pz 0.0329 -0.0465 -0.0047 44 FE2 2pz 0.1732 0.2908 0.2472 45 FE2 2pz 0.1438 -0.0410 -0.0394 46 FE2 3d0 0.0005 -0.0073 -0.0075 47 FE2 3d0 0.0179 0.0298 0.0523 48 FE2 3d0 0.0565 0.1787 0.1260 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0005 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0015 -0.0007 0.0034 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0022 -0.0001 59 H1 1s -0.0041 -0.0009 0.0025 60 H1 1s 0.0059 -0.0601 0.0415 61 H23 1s -0.0072 -0.0017 0.0049 62 H23 1s 0.0138 -0.1201 0.0832 63 O1 1s -0.0050 -0.0336 0.0222 64 O1 1s 0.0215 -0.0916 0.0803 65 O1 2px -0.0082 -0.0090 0.0050 66 O1 2px 0.0041 0.0822 -0.0696 67 O1 2px -0.0162 0.0894 -0.0670 68 O1 2pz 0.0035 -0.0049 -0.0039 69 O1 2pz 0.0007 0.0476 0.0599 70 O1 2pz -0.0167 -0.0998 -0.1335 71 O1 3d0 -0.0056 -0.0002 -0.0041 72 O1 3d1+ 0.0038 -0.0113 -0.0118 73 O1 3d2+ -0.0038 -0.0054 0.0033 74 O23 1s -0.0097 -0.0673 0.0445 75 O23 1s 0.0408 -0.1832 0.1606 76 O23 2px 0.0077 0.0090 -0.0050 77 O23 2px -0.0021 -0.0822 0.0696 78 O23 2px 0.0180 -0.0893 0.0672 79 O23 2py 0.0132 0.0156 -0.0087 80 O23 2py -0.0038 -0.1424 0.1205 81 O23 2py 0.0301 -0.1548 0.1161 82 O23 2pz 0.0069 -0.0097 -0.0079 83 O23 2pz 0.0005 0.0952 0.1199 84 O23 2pz -0.0386 -0.1999 -0.2672 85 O23 3d2- -0.0062 -0.0093 0.0057 86 O23 3d1- -0.0062 0.0195 0.0204 87 O23 3d0 -0.0110 -0.0004 -0.0082 88 O23 3d1+ -0.0034 0.0113 0.0118 89 O23 3d2+ 0.0037 0.0054 -0.0033 90 N12 1s -0.0190 -0.0035 -0.0017 91 N12 2px 0.0059 0.0010 -0.0008 92 N12 2px 0.0015 0.0042 -0.0382 93 N12 2py 0.0102 0.0017 -0.0013 94 N12 2py 0.0015 0.0073 -0.0662 95 N12 2pz 0.0061 0.0019 -0.0032 96 N12 2pz 0.0207 -0.0087 -0.0304 97 N3 1s -0.0096 -0.0017 -0.0008 98 N3 2px -0.0061 -0.0010 0.0008 99 N3 2px -0.0012 -0.0042 0.0382 100 N3 2pz 0.0032 0.0009 -0.0016 101 N3 2pz 0.0108 -0.0044 -0.0152 102 N45 1s 0.0002 0.0009 0.0058 103 N45 2px -0.0004 0.0008 -0.0010 104 N45 2px -0.0015 0.0387 0.0109 105 N45 2py -0.0007 0.0015 -0.0017 106 N45 2py -0.0030 0.0672 0.0191 107 N45 2pz 0.0008 -0.0028 0.0012 108 N45 2pz -0.0021 -0.0234 -0.0162 109 N6 1s 0.0001 0.0005 0.0029 110 N6 2px 0.0004 -0.0008 0.0010 111 N6 2px 0.0017 -0.0387 -0.0109 112 N6 2pz 0.0004 -0.0014 0.0006 113 N6 2pz -0.0007 -0.0117 -0.0081 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2806 -2.9621 -1.5329 -0.9094 -0.8470 -0.7836 -0.7720 -0.7259 -0.7137 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0061 1 FE1 2py -0.0001 0.1108 -0.0054 0.0069 -0.0017 0.0095 -0.0038 0.0051 -0.0003 0.0009 2 FE1 2py -0.0006 0.7328 -0.0372 0.0487 -0.0124 0.0674 -0.0269 0.0361 -0.0021 0.0067 3 FE1 2py 0.0001 0.3969 -0.0134 0.0216 -0.0111 0.0311 -0.0196 0.0475 -0.0025 -0.0051 4 FE1 2py -0.0045 0.0062 0.0166 -0.0089 0.0487 -0.0883 -0.0145 0.0041 0.0018 -0.0029 5 FE1 2py -0.0001 0.0004 -0.0016 -0.0125 -0.0363 -0.0392 0.1171 -0.2468 0.0131 0.0340 6 FE1 3d2- -0.0001 0.0008 -0.0105 0.0188 0.0028 0.0402 0.0497 -0.0193 -0.0012 -0.5165 7 FE1 3d2- -0.0001 0.0008 -0.0070 0.0050 0.0011 0.0210 0.0465 -0.0315 0.0001 -0.1557 8 FE1 3d2- 0.0040 -0.0005 -0.0055 0.0334 0.0700 -0.0015 -0.0150 -0.0915 0.0060 0.0499 9 FE1 3d1- -0.0001 0.0001 -0.0148 0.0468 -0.0070 0.0300 0.0130 -0.0504 0.0025 -0.3641 10 FE1 3d1- 0.0011 0.0009 -0.0112 0.0219 -0.0066 0.0148 0.0188 -0.0674 0.0034 -0.1131 11 FE1 3d1- -0.0008 0.0002 0.0044 -0.0101 -0.0537 0.0176 0.1233 -0.2133 0.0092 0.0504 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0019 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0010 -0.0012 -0.0002 -0.0014 -0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0018 0.0002 0.0003 0.0001 -0.0001 0.0000 0.0000 15 FE2 2py -0.1128 -0.0001 -0.0040 0.0055 -0.0095 -0.0083 -0.0003 0.0007 0.0002 0.0003 16 FE2 2py -0.7500 -0.0009 -0.0284 0.0395 -0.0686 -0.0600 -0.0024 0.0053 0.0011 0.0020 17 FE2 2py -0.3817 -0.0005 -0.0066 0.0075 -0.0467 -0.0164 0.0050 0.0087 0.0004 -0.0052 18 FE2 2py 0.0046 0.0002 0.0311 -0.0604 0.0632 0.1340 0.0443 -0.0634 -0.0083 0.0157 19 FE2 2py 0.0005 0.0001 -0.0012 0.0172 0.2581 0.0230 -0.0976 0.0154 -0.0008 0.0226 20 FE2 3d2- -0.0007 0.0001 -0.0117 0.0346 0.0628 -0.0700 0.0290 0.0339 -0.0030 -0.6401 21 FE2 3d2- 0.0001 -0.0001 -0.0097 0.0203 0.0606 -0.0416 0.0145 0.0258 -0.0019 -0.1403 22 FE2 3d2- -0.0044 -0.0007 -0.0020 0.0185 0.0668 -0.0316 0.0531 -0.0862 0.0001 0.0491 23 FE2 3d1- 0.0028 0.0001 0.0193 -0.0863 -0.0750 0.0676 0.0434 0.0045 -0.0032 0.0858 24 FE2 3d1- 0.0019 0.0005 0.0158 -0.0515 -0.0841 0.0354 0.0387 0.0041 -0.0018 0.0115 25 FE2 3d1- 0.0006 -0.0003 0.0066 -0.0498 -0.1867 0.0362 0.1233 -0.0652 -0.0085 -0.0125 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0016 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0009 0.0009 -0.0010 -0.0014 0.0017 0.0011 -0.0001 0.0010 28 FE2 4f1- -0.0003 0.0000 0.0006 -0.0016 0.0006 -0.0004 -0.0001 0.0001 0.0000 -0.0002 29 H23 1s -0.0004 0.0002 -0.1616 -0.3182 0.0360 -0.0178 -0.0623 -0.0386 0.0035 -0.0386 30 H23 1s -0.0031 0.0009 -0.0177 -0.1373 -0.1239 0.0038 -0.0578 0.1202 -0.0100 -0.0793 31 O1 2py -0.0004 0.0007 0.0038 -0.0670 0.0997 -0.0110 0.4224 0.2186 0.3298 0.0448 32 O1 2py -0.0009 0.0013 0.0011 -0.0509 0.0750 -0.0093 0.3444 0.2005 0.2791 0.0396 33 O1 2py -0.0008 -0.0004 0.0008 -0.0178 -0.1130 0.0115 0.0475 0.1795 0.0738 -0.0419 34 O1 3d2- 0.0004 -0.0006 -0.0003 0.0014 -0.0001 0.0001 0.0016 0.0013 0.0035 0.0007 35 O1 3d1- 0.0003 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0012 -0.0014 -0.0007 36 O23 1s -0.0025 0.0076 0.6240 -0.0946 -0.0180 -0.0261 -0.0499 0.0077 0.0038 -0.0822 37 O23 1s 0.0079 -0.0082 -0.7414 0.1506 -0.0694 0.0571 0.1091 0.1259 -0.0175 0.1379 38 O23 2px 0.0022 -0.0039 0.0212 0.3983 -0.1140 0.0439 -0.2652 -0.0997 0.6370 0.0077 39 O23 2px 0.0010 -0.0028 0.0028 0.3278 -0.1124 0.0394 -0.2159 -0.0737 0.5328 0.0193 40 O23 2px 0.0004 -0.0001 0.0103 0.0649 -0.0139 -0.0023 -0.0448 -0.0499 0.1457 0.0344 41 O23 2py 0.0028 -0.0053 0.0455 0.5601 -0.0014 0.0286 0.3117 0.1263 -0.3768 0.1044 42 O23 2py 0.0005 -0.0022 0.0109 0.4686 -0.0533 0.0256 0.2495 0.1557 -0.3213 0.1141 43 O23 2py -0.0041 -0.0010 0.0212 0.0817 -0.2230 0.0198 0.0047 0.2440 -0.1016 -0.0252 44 O23 2pz -0.0036 -0.0059 0.0033 -0.0383 -0.0347 0.7872 0.0734 -0.1032 -0.0055 -0.0132 45 O23 2pz -0.0063 -0.0050 0.0069 -0.0225 0.0214 0.6470 0.0219 -0.0591 -0.0026 0.0019 46 O23 2pz -0.0084 0.0012 0.0023 -0.0206 -0.2106 0.0851 0.2191 -0.2108 0.0071 0.0284 47 O23 3d2- 0.0008 -0.0011 -0.0216 -0.0162 0.0013 -0.0004 -0.0014 -0.0003 -0.0042 -0.0032 48 O23 3d1- -0.0015 -0.0016 0.0003 -0.0022 0.0044 0.0005 -0.0044 0.0030 0.0017 -0.0039 49 O23 3d0 0.0008 -0.0007 0.0073 0.0164 -0.0032 -0.0043 0.0044 0.0042 -0.0006 0.0017 50 O23 3d1+ -0.0013 -0.0015 -0.0003 -0.0014 0.0039 0.0014 -0.0006 0.0028 -0.0031 -0.0014 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0011 0.0003 0.0023 0.0008 -0.0060 0.0028 52 N12 1s -0.0001 0.0020 -0.0004 0.0022 0.0034 -0.0166 0.0537 -0.1282 0.0066 0.0114 53 N12 2px 0.0000 -0.0014 -0.0002 -0.0051 -0.0118 0.0456 -0.1332 0.3223 -0.0142 -0.0381 54 N12 2px -0.0015 -0.0011 0.0030 -0.0126 -0.0200 0.0418 -0.1310 0.3308 -0.0222 -0.0649 55 N12 2py 0.0000 -0.0023 0.0004 -0.0091 -0.0200 0.0706 -0.2300 0.5498 -0.0300 -0.0633 56 N12 2py -0.0005 -0.0036 -0.0045 -0.0044 -0.0235 0.0979 -0.2909 0.6910 -0.0335 -0.1249 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0063 -0.0183 0.0639 -0.1957 0.4553 -0.0234 -0.0517 58 N12 2pz 0.0001 -0.0023 -0.0021 -0.0004 -0.0023 0.0538 -0.2354 0.5485 -0.0281 -0.0996 59 N3 2py 0.0000 0.0001 0.0004 -0.0001 0.0002 -0.0039 0.0003 -0.0034 0.0017 0.0013 60 N3 2py 0.0008 -0.0009 -0.0050 0.0088 0.0075 0.0147 -0.0315 0.0592 -0.0055 -0.0064 61 N45 1s -0.0020 0.0000 -0.0008 0.0176 0.1329 0.0040 -0.0327 -0.0082 0.0016 0.0109 62 N45 2px 0.0013 0.0000 0.0005 -0.0424 -0.3331 -0.0161 0.0797 0.0237 -0.0014 -0.0351 63 N45 2px 0.0034 0.0004 0.0014 -0.0396 -0.3249 -0.0029 0.0530 0.0421 -0.0003 -0.0476 64 N45 2py 0.0020 0.0000 0.0015 -0.0736 -0.5709 -0.0191 0.1350 0.0375 -0.0079 -0.0563 65 N45 2py 0.0053 -0.0002 -0.0036 -0.0828 -0.7285 -0.0372 0.1717 0.0469 -0.0107 -0.0879 66 N45 2pz -0.0020 0.0000 -0.0007 0.0582 0.4684 0.0208 -0.1049 -0.0295 0.0049 0.0453 67 N45 2pz -0.0012 0.0001 -0.0040 0.0717 0.4988 0.0007 -0.1638 -0.0106 0.0107 0.0600 68 N6 2py 0.0000 0.0000 0.0003 0.0001 0.0039 0.0044 -0.0017 -0.0015 0.0014 0.0023 69 N6 2py -0.0007 -0.0004 -0.0029 -0.0055 -0.0723 -0.0162 0.0376 -0.0125 -0.0002 -0.0022 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1654 -0.1306 -0.0843 -0.0583 -0.0338 -0.0266 -0.0118 Occ. No. 1.0143 0.9857 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0008 -0.0018 -0.0018 0.0016 -0.0024 -0.0011 0.0008 0.0000 0.0002 2 FE1 2py 0.0023 0.0059 -0.0132 -0.0131 0.0118 -0.0175 -0.0077 0.0057 0.0003 0.0012 3 FE1 2py -0.0014 -0.0018 0.0017 0.0081 -0.0019 -0.0154 -0.0031 0.0112 0.0022 -0.0048 4 FE1 2py -0.0279 0.0126 0.0461 -0.2932 0.1216 0.4924 0.3123 -0.1855 -0.0338 0.2098 5 FE1 2py 0.0164 0.0158 -0.0473 0.0645 -2.3047 -0.0674 -1.2464 -0.4450 -0.0664 0.3581 6 FE1 3d2- 0.3503 0.3505 0.5175 0.0159 0.0014 0.0106 0.0221 -0.0024 -0.0020 -0.0435 7 FE1 3d2- 0.1148 0.1086 0.1513 0.0149 -0.0128 -0.0235 -0.0150 -0.0198 -0.0014 -0.0222 8 FE1 3d2- -0.0017 0.0382 -0.0180 -0.0442 0.2733 0.4285 0.3936 0.5333 0.0154 -0.1707 9 FE1 3d1- -0.5072 -0.5090 0.3632 0.0062 0.0203 0.0199 0.0319 0.0172 0.0007 0.0453 10 FE1 3d1- -0.1651 -0.1651 0.1082 0.0192 -0.0043 -0.0094 -0.0002 0.0110 0.0020 0.0305 11 FE1 3d1- 0.0500 0.0017 -0.0968 0.0808 0.2893 -0.2492 0.0221 -0.1308 -0.0088 -0.0188 12 FE1 4f3- 0.0001 0.0000 -0.0001 -0.0001 -0.0003 0.0001 0.0001 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0001 0.0000 0.0003 0.0001 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0020 14 FE1 4f1- 0.0003 0.0001 -0.0003 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0000 -0.0005 15 FE2 2py -0.0007 0.0016 0.0007 -0.0042 -0.0004 -0.0015 -0.0023 0.0053 0.0005 0.0033 16 FE2 2py -0.0049 0.0120 0.0054 -0.0305 -0.0025 -0.0110 -0.0172 0.0391 0.0035 0.0247 17 FE2 2py 0.0059 -0.0045 -0.0023 0.0046 -0.0110 -0.0024 -0.0045 0.0062 0.0028 0.0218 18 FE2 2py 0.0212 -0.0255 -0.0446 -0.1651 0.2523 0.2889 0.3579 -0.0733 -0.0277 -0.4049 19 FE2 2py -0.0311 0.0296 0.0377 1.6101 1.2799 -1.0864 -0.1449 1.5646 0.0566 -0.7278 20 FE2 3d2- -0.0837 0.0817 -0.6374 0.0094 0.0028 0.0545 -0.0229 -0.0219 0.0005 0.0105 21 FE2 3d2- -0.0287 0.0255 -0.1327 0.0126 0.0157 -0.0098 -0.0074 -0.0029 0.0030 -0.0099 22 FE2 3d2- -0.0014 0.0230 -0.0027 -0.1314 -0.2718 0.1838 0.0714 0.1080 -0.0594 0.1586 23 FE2 3d1- -0.6428 0.6366 0.0847 0.0229 0.0235 -0.0004 -0.0310 -0.0206 -0.0009 -0.0029 24 FE2 3d1- -0.1380 0.1307 0.0086 -0.0204 0.0090 0.0455 0.0033 -0.0093 0.0015 0.0069 25 FE2 3d1- 0.0733 -0.0648 -0.0788 0.2671 0.1423 -0.1947 0.0517 0.2484 -0.0391 -0.1204 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0002 0.0001 -0.0004 -0.0002 0.0022 0.0001 27 FE2 4f2- 0.0000 0.0001 0.0008 0.0006 0.0005 0.0011 -0.0004 -0.0026 -0.0004 -0.0006 28 FE2 4f1- 0.0008 -0.0005 0.0001 -0.0001 0.0001 0.0009 -0.0006 0.0019 0.0001 0.0004 29 H23 1s 0.0059 -0.0416 0.0127 0.0014 0.0113 -0.0447 -0.0747 -0.0378 -0.0028 -0.0409 30 H23 1s 0.0131 -0.0664 0.0238 -0.2287 0.0546 0.6053 0.6561 -0.1519 0.0137 0.2027 31 O1 2py -0.0075 -0.0627 0.0154 -0.0446 0.0382 0.0709 -0.0165 0.0670 -0.0438 -0.0535 32 O1 2py -0.0119 -0.0643 0.0165 -0.0057 0.0226 0.0915 -0.0176 0.1248 -0.0796 -0.0982 33 O1 2py 0.0014 -0.0442 0.0110 -0.2839 0.1751 -0.2399 0.0998 -0.9018 0.3705 0.4651 34 O1 3d2- -0.0012 -0.0012 -0.0002 -0.0014 0.0008 -0.0022 -0.0024 -0.0009 0.0018 0.0022 35 O1 3d1- 0.0010 0.0008 0.0005 -0.0003 -0.0013 0.0020 -0.0040 0.0007 -0.0023 0.0053 36 O23 1s 0.0163 -0.0562 0.0255 -0.0501 0.0344 -0.0675 -0.0880 0.0136 -0.0015 -0.0139 37 O23 1s -0.0158 0.0726 -0.0547 0.3264 -0.1948 0.0102 0.0736 -0.0456 -0.0165 -0.0032 38 O23 2px -0.0092 0.0995 -0.0235 0.0090 -0.0028 -0.1257 -0.0684 -0.0975 -0.0672 -0.0104 39 O23 2px -0.0015 0.1035 -0.0321 -0.0693 0.0415 -0.1003 -0.0589 -0.1784 -0.1339 -0.0184 40 O23 2px 0.0071 0.0345 -0.0130 -0.2750 0.0365 1.4308 1.3769 0.6146 0.4991 0.2685 41 O23 2py -0.0296 0.0458 -0.0089 -0.0853 0.0766 -0.0817 -0.1670 -0.0600 0.0321 -0.0994 42 O23 2py -0.0257 0.0497 -0.0207 -0.1558 0.1223 -0.0122 -0.1787 -0.1308 0.0559 -0.1624 43 O23 2py 0.0148 -0.0296 -0.0043 -0.9393 0.4046 2.1259 2.7993 -0.3580 -0.2270 1.0684 44 O23 2pz 0.0645 -0.0691 -0.1671 -0.0808 -0.0762 -0.0139 -0.0391 0.1062 0.0088 -0.0454 45 O23 2pz 0.0549 -0.0551 -0.1603 -0.1265 -0.0746 0.0074 -0.0551 0.1377 0.0207 -0.0633 46 O23 2pz 0.0674 -0.0270 -0.1206 -0.1865 -0.9788 0.0810 -0.2748 -1.0768 -0.1558 1.2072 47 O23 3d2- -0.0013 -0.0037 0.0024 0.0037 -0.0024 0.0018 0.0037 -0.0028 -0.0013 0.0024 48 O23 3d1- -0.0022 0.0001 0.0055 -0.0019 -0.0021 0.0023 -0.0001 0.0018 0.0027 -0.0015 49 O23 3d0 0.0007 0.0042 0.0005 -0.0066 0.0030 -0.0038 -0.0006 0.0043 0.0002 0.0046 50 O23 3d1+ -0.0023 -0.0010 0.0024 -0.0008 0.0003 -0.0013 0.0044 0.0003 -0.0044 -0.0055 51 O23 3d2+ -0.0006 0.0009 -0.0016 -0.0037 0.0022 -0.0035 -0.0046 0.0013 -0.0024 0.0003 52 N12 1s 0.0059 0.0062 -0.0152 -0.0097 0.0129 -0.0074 0.0020 -0.0002 -0.0005 0.0089 53 N12 2px -0.0119 -0.0135 0.0458 0.0004 0.0415 -0.0203 0.0156 -0.0175 0.0137 0.1964 54 N12 2px -0.0252 -0.0368 0.0656 0.0095 0.1306 -0.1546 -0.0337 -0.1598 -0.0055 0.6365 55 N12 2py -0.0298 -0.0310 0.0779 0.0184 -0.0031 0.0312 0.0364 0.0013 -0.0003 -0.0173 56 N12 2py -0.0561 -0.0569 0.1453 -0.0347 0.2235 0.1378 0.1851 -0.0459 0.0190 0.0101 57 N12 2pz -0.0273 -0.0284 0.0617 -0.0025 0.0276 0.0325 0.0341 0.0272 -0.0084 -0.1818 58 N12 2pz -0.0497 -0.0387 0.1263 -0.0630 0.1885 0.1770 0.1681 0.0879 -0.0065 -0.5418 59 N3 2py -0.0044 -0.0038 -0.0007 0.0080 -0.0331 0.0277 0.0022 0.0083 -0.0002 -0.1336 60 N3 2py -0.0058 0.0034 0.0151 -0.0239 0.0143 0.1890 0.1217 0.1046 -0.0242 -0.4082 61 N45 1s -0.0153 0.0172 0.0136 -0.0289 -0.0037 -0.0028 0.0023 0.0177 0.0023 0.0051 62 N45 2px 0.0412 -0.0458 -0.0386 -0.0509 -0.0503 -0.1065 0.1397 0.0129 0.3076 -0.0365 63 N45 2px 0.0465 -0.0566 -0.0374 -0.1645 -0.0912 -0.3513 0.4453 0.0179 0.9788 -0.2028 64 N45 2py 0.0749 -0.0821 -0.0655 0.0510 -0.0041 0.0490 0.1046 -0.2812 -0.1848 -0.0425 65 N45 2py 0.1129 -0.1209 -0.1024 -0.0714 -0.0479 0.1508 0.4071 -0.9104 -0.5798 -0.2259 66 N45 2pz -0.0621 0.0662 0.0503 -0.0002 -0.0232 -0.1627 0.2088 -0.1237 -0.0030 -0.1024 67 N45 2pz -0.0912 0.0949 0.0904 0.0134 -0.0026 -0.3427 0.6378 -0.3758 0.0176 -0.3254 68 N6 2py 0.0016 -0.0013 0.0009 0.0677 0.0450 0.1313 -0.0666 -0.1543 0.1693 -0.0234 69 N6 2py 0.0150 -0.0103 -0.0178 0.1032 0.0693 0.4394 -0.1676 -0.4668 0.5234 -0.0566 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0123 0.0320 0.0327 0.0749 0.0821 0.1015 0.1455 0.1901 0.2309 0.2591 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0028 0.0012 0.0003 -0.0031 -0.0028 -0.0015 0.0117 -0.0118 -0.0031 0.0010 2 FE1 2py 0.0204 0.0088 0.0021 -0.0223 -0.0200 -0.0108 0.0851 -0.0861 -0.0222 0.0070 3 FE1 2py -0.0136 0.0059 0.0147 -0.0245 -0.0316 -0.0041 0.0681 -0.0733 -0.0468 0.0262 4 FE1 2py 0.2292 -0.1780 -0.4184 0.5853 0.6132 0.2550 -1.0315 0.9585 0.7716 -1.0998 5 FE1 2py 1.6230 0.1603 -0.6579 -0.0210 0.8767 -0.6781 0.4782 -0.3567 -0.7642 0.2729 6 FE1 3d2- -0.0204 -0.0238 -0.0250 0.0106 -0.0009 0.0103 0.0275 -0.0380 -0.0314 -0.0384 7 FE1 3d2- -0.0345 -0.0339 -0.0472 0.0076 0.0010 -0.0050 -0.0012 0.0280 -0.0631 -0.0705 8 FE1 3d2- 0.3353 0.4352 0.8130 -0.1999 -0.2271 0.0258 -0.3944 0.0140 0.5765 1.5387 9 FE1 3d1- 0.0226 0.0077 -0.0048 -0.0081 0.0016 -0.0148 0.0469 -0.0151 -0.0394 0.0860 10 FE1 3d1- 0.0177 0.0201 0.0223 -0.0210 -0.0096 -0.0216 -0.0313 0.0409 -0.0044 0.0923 11 FE1 3d1- -0.4400 -0.3596 -0.5757 0.1588 0.1781 0.0901 0.1317 0.4116 -0.4799 -1.3425 12 FE1 4f3- 0.0005 -0.0015 -0.0001 -0.0006 0.0016 0.0006 0.0006 -0.0001 -0.0003 -0.0007 13 FE1 4f2- 0.0011 0.0001 -0.0011 0.0004 -0.0002 0.0001 0.0010 -0.0009 -0.0025 -0.0007 14 FE1 4f1- 0.0007 -0.0005 -0.0010 -0.0002 -0.0006 0.0001 0.0011 0.0012 -0.0026 0.0005 15 FE2 2py 0.0073 0.0028 0.0062 0.0094 -0.0043 0.0162 0.0061 0.0008 -0.0024 -0.0140 16 FE2 2py 0.0536 0.0203 0.0456 0.0693 -0.0315 0.1202 0.0453 0.0056 -0.0180 -0.1042 17 FE2 2py 0.0333 0.0040 0.0139 0.0414 -0.0256 0.0661 0.0330 0.0125 -0.0279 -0.0529 18 FE2 2py -0.8276 -0.0805 -0.1464 -1.0610 0.1630 -1.4620 -0.5390 -0.3145 0.5855 0.7655 19 FE2 2py 0.1588 0.4921 1.3200 -0.0548 -0.3207 0.2124 -0.3788 0.6258 0.2207 0.9065 20 FE2 3d2- -0.0094 0.0047 0.0258 0.0092 -0.0310 0.0253 -0.0582 -0.0695 -0.0299 0.0292 21 FE2 3d2- -0.0227 0.0025 0.0287 -0.0117 -0.0365 -0.0045 -0.0687 -0.0234 -0.0384 0.0310 22 FE2 3d2- 0.4688 -0.1550 -0.8829 0.0543 1.0622 -0.4520 1.7537 1.5234 0.5529 -1.3436 23 FE2 3d1- -0.0152 -0.0039 -0.0090 -0.0129 0.0036 -0.0228 -0.0363 -0.0651 -0.0022 -0.0193 24 FE2 3d1- 0.0058 0.0077 0.0368 0.0232 -0.0496 0.0576 -0.0086 -0.0498 -0.0269 -0.0358 25 FE2 3d1- 0.1847 -0.0216 -0.3572 0.0392 0.8357 -0.2741 0.8191 1.1692 0.9207 0.4407 26 FE2 4f3- 0.0001 0.0002 -0.0013 0.0002 0.0010 0.0000 0.0002 0.0002 -0.0003 -0.0002 27 FE2 4f2- 0.0003 -0.0001 -0.0006 -0.0003 0.0013 -0.0015 -0.0007 -0.0002 0.0021 0.0030 28 FE2 4f1- 0.0002 0.0003 0.0011 -0.0001 -0.0019 0.0009 0.0009 0.0017 -0.0023 -0.0004 29 H23 1s 0.0175 0.0197 0.0321 0.0271 0.0505 0.0166 -0.0158 -0.1517 0.2307 -0.1007 30 H23 1s -0.2075 -0.0001 -0.0493 0.1099 0.1860 0.2321 -0.0772 -1.9852 3.3792 -1.6283 31 O1 2py 0.0769 0.0819 0.0217 -0.0310 0.0358 0.0310 -0.0249 -0.0921 -0.0973 -0.0886 32 O1 2py 0.1287 0.1871 0.0644 -0.1105 0.0895 0.0742 -0.1037 -0.1885 -0.2611 -0.1952 33 O1 2py -1.2127 -1.2254 -0.1949 1.0207 -1.5872 0.1604 -0.1078 -0.7925 -0.1547 -0.5506 34 O1 3d2- 0.0004 -0.0037 0.0016 0.0059 -0.0086 0.0038 0.0047 -0.0120 -0.0058 -0.0120 35 O1 3d1- -0.0008 -0.0013 0.0054 0.0010 -0.0001 0.0049 -0.0076 -0.0002 -0.0007 0.0019 36 O23 1s 0.0786 0.0287 0.0249 0.0156 0.0036 0.0319 0.0512 -0.0902 0.0241 -0.0987 37 O23 1s -0.2103 -0.1297 -0.2288 -0.1525 0.1649 -0.4134 -0.6151 0.7972 -0.2951 1.2059 38 O23 2px -0.0924 0.0863 -0.0676 -0.0787 0.0781 0.0547 -0.0157 0.0051 0.2547 0.0306 39 O23 2px -0.1807 0.2012 -0.2120 -0.2304 0.2638 0.1803 -0.0240 -0.0440 0.7926 0.0646 40 O23 2px 0.7784 -0.9058 0.6369 1.3645 -0.0895 -1.7569 0.5071 0.0931 1.9467 -0.8191 41 O23 2py 0.0714 -0.0110 0.0800 0.0502 0.0797 -0.0757 -0.0487 -0.1612 0.2791 -0.1194 42 O23 2py 0.1315 -0.0485 0.1359 0.1639 0.2332 -0.2053 -0.1847 -0.4172 0.9222 -0.2679 43 O23 2py -2.0122 -0.1263 -1.2132 -0.7873 -0.6165 1.6548 0.2381 -1.6743 2.5373 -2.6064 44 O23 2pz -0.0720 0.0420 0.1585 -0.0064 -0.0939 0.0712 0.0289 0.1512 0.0497 -0.1838 45 O23 2pz -0.0768 0.1090 0.3579 -0.0523 -0.2963 0.1440 0.0500 0.3372 0.1234 -0.4956 46 O23 2pz 1.3639 -1.1885 -3.4305 2.3582 3.1846 0.7191 1.0077 0.5481 -0.8111 -2.1038 47 O23 3d2- -0.0050 0.0022 -0.0020 -0.0011 0.0021 0.0084 0.0007 -0.0123 0.0198 -0.0024 48 O23 3d1- -0.0050 0.0051 0.0048 -0.0077 -0.0079 -0.0080 0.0046 0.0007 0.0025 0.0022 49 O23 3d0 0.0069 0.0017 -0.0015 -0.0002 -0.0016 0.0030 0.0156 0.0114 -0.0019 0.0069 50 O23 3d1+ -0.0003 -0.0058 0.0015 -0.0106 -0.0020 -0.0076 0.0114 0.0006 0.0022 -0.0010 51 O23 3d2+ 0.0009 0.0059 -0.0024 -0.0064 -0.0036 0.0125 0.0034 -0.0077 -0.0201 -0.0129 52 N12 1s 0.0184 0.0059 -0.0037 -0.0081 0.0086 -0.0197 0.0730 -0.0607 -0.0164 0.0342 53 N12 2px 0.0322 -0.1646 0.1383 -0.2093 0.1036 0.0382 -0.0203 0.0059 0.0127 -0.0430 54 N12 2px -0.0025 -0.6017 0.2144 -0.7776 0.4692 0.1825 -0.3599 0.4502 -0.0166 -1.0262 55 N12 2py -0.2277 0.1369 0.0764 0.2040 0.1146 -0.0379 0.0461 0.0082 -0.0129 0.0110 56 N12 2py -0.7084 0.3660 0.1383 0.8923 0.4929 -0.0941 -0.3191 0.5679 0.0305 -0.4036 57 N12 2pz 0.0739 -0.0844 -0.1412 -0.0498 -0.2030 0.0796 -0.0204 -0.0238 0.1031 0.0955 58 N12 2pz 0.2305 -0.1784 -0.2183 -0.2317 -0.9995 0.4138 -0.7980 0.3090 0.7051 0.4004 59 N3 2py -0.0731 -0.1532 0.0758 -0.0065 0.1286 0.1236 0.0332 -0.0089 -0.0290 0.0426 60 N3 2py -0.1562 -0.3981 0.3483 -0.0412 0.4834 0.5385 0.1151 -0.1378 -0.0232 0.6869 61 N45 1s 0.0293 0.0216 0.0476 0.0349 -0.0121 0.0631 -0.0023 0.0212 0.0250 0.0515 62 N45 2px -0.0059 0.0572 -0.0569 -0.0588 0.0780 0.0379 -0.1032 -0.0768 -0.0151 0.0523 63 N45 2px -0.2474 0.2444 -0.0639 -0.4314 0.0517 -0.0210 -1.0194 -0.8909 -0.3885 0.2939 64 N45 2py 0.0426 -0.0043 0.0609 -0.0027 -0.0256 -0.0746 0.0218 0.0071 0.0108 0.0547 65 N45 2py -0.0330 -0.0700 0.1617 -0.2822 -0.0940 -0.7096 0.0209 -0.0072 -0.0908 -0.1805 66 N45 2pz 0.1232 0.0878 0.1610 -0.0112 -0.0086 -0.0052 -0.0297 0.0292 -0.0902 -0.0840 67 N45 2pz 0.5730 0.4929 1.1184 0.1656 -0.5132 0.5434 -0.4578 -0.2581 -0.3941 0.1571 68 N6 2py 0.0166 0.0639 0.0089 -0.0696 -0.0018 0.0328 0.0880 0.0649 -0.0002 -0.0187 69 N6 2py 0.1339 0.2322 -0.1395 -0.2739 0.2126 0.0814 0.8511 0.7492 0.2374 -0.3494 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2648 0.3615 0.7037 0.7927 0.8456 0.9954 1.0742 1.1962 1.2094 1.2212 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 -0.0180 0.0036 -0.0155 0.0129 0.0023 0.0016 0.0048 0.0046 0.0002 2 FE1 2py -0.0017 -0.1318 0.0268 -0.1159 0.0965 0.0176 0.0118 0.0364 0.0354 0.0012 3 FE1 2py -0.0091 -0.1493 -0.0117 0.0683 -0.0379 -0.0102 -0.0047 -0.0184 -0.0293 -0.0015 4 FE1 2py 0.7054 2.3450 0.3410 -0.2620 -0.1364 0.1870 0.1308 -0.4462 0.2876 0.0338 5 FE1 2py -0.0907 1.1619 -0.3274 0.5433 -0.3987 -0.2188 0.0864 0.3810 -0.2607 -0.0321 6 FE1 3d2- -0.0865 0.0113 -0.0445 -0.0003 -0.0605 -0.3998 0.2943 -0.1049 0.0806 0.0098 7 FE1 3d2- -0.1153 0.0180 0.0948 -0.1466 0.2220 0.8471 -0.6666 0.2100 -0.1706 -0.0201 8 FE1 3d2- 2.5661 -1.0667 0.2492 0.1052 -0.4070 -1.0998 0.8629 0.0418 -0.2999 -0.0459 9 FE1 3d1- 0.0275 0.0003 -0.0207 0.1898 0.0028 0.2652 -0.1388 -0.1487 0.1499 0.0200 10 FE1 3d1- 0.0577 0.0369 0.0781 -0.5572 0.1347 -0.5208 0.2495 0.3163 -0.3630 -0.0453 11 FE1 3d1- -1.6908 -2.1743 -0.3848 0.7234 -0.3845 0.6664 -0.4187 0.1356 0.2582 0.0371 12 FE1 4f3- -0.0003 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0000 0.0000 0.0003 0.0008 13 FE1 4f2- 0.0011 -0.0047 -0.0005 0.0003 -0.0016 -0.0016 -0.0006 0.0000 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0028 0.0010 0.0026 0.0008 0.0011 0.0018 0.0011 -0.0012 -0.0001 15 FE2 2py 0.0076 0.0119 -0.0187 -0.0019 0.0062 0.0073 0.0027 0.0047 0.0041 -0.0002 16 FE2 2py 0.0566 0.0889 -0.1420 -0.0146 0.0471 0.0558 0.0206 0.0359 0.0317 -0.0012 17 FE2 2py 0.0299 0.0548 0.0973 0.0101 -0.0358 -0.0342 -0.0349 -0.0348 -0.0203 0.0015 18 FE2 2py -0.3338 -1.9201 -0.4415 0.2058 0.0625 -0.0764 0.3470 -0.1554 0.1388 0.0224 19 FE2 2py -0.7442 -0.7051 0.6125 -0.2326 -0.2886 -0.2255 -0.2197 0.0600 -0.3717 -0.0252 20 FE2 3d2- -0.0293 0.0209 0.0300 -0.2115 -0.3905 0.2321 0.2067 0.0721 0.0397 0.0023 21 FE2 3d2- 0.0123 -0.0184 -0.2110 0.4583 0.9763 -0.5260 -0.4902 -0.1882 -0.0824 -0.0042 22 FE2 3d2- 0.2040 -0.1177 0.1530 -0.3369 -1.4427 0.3690 0.1836 0.5071 0.5750 0.0393 23 FE2 3d1- 0.0392 -0.0199 -0.2113 -0.1608 -0.2246 -0.1560 -0.3720 -0.0736 0.1032 0.0114 24 FE2 3d1- 0.0200 0.0539 0.6797 0.3985 0.4517 0.3255 0.8862 0.1710 -0.2720 -0.0307 25 FE2 3d1- -1.6001 -1.7071 -1.0062 -0.3009 -0.6501 0.1064 -0.3196 0.2200 0.6228 0.0560 26 FE2 4f3- -0.0004 0.0001 -0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0002 0.0006 -0.0037 27 FE2 4f2- -0.0013 -0.0012 -0.0020 0.0009 0.0014 0.0010 0.0016 0.0010 0.0035 0.0005 28 FE2 4f1- 0.0022 0.0022 0.0022 0.0011 -0.0006 0.0013 -0.0028 0.0003 0.0008 0.0002 29 H23 1s -0.0269 0.0120 -0.1496 -0.2235 0.1379 -0.1147 -0.3245 1.2374 -0.8019 -0.1018 30 H23 1s 0.3753 -0.2418 0.1521 0.3749 0.2033 0.6371 0.8516 -2.7497 2.0100 0.2507 31 O1 2py -0.0516 -0.0092 -0.0706 -0.1866 -0.0414 -0.0895 0.0539 -0.0180 -0.0283 -0.0039 32 O1 2py -0.1958 -0.0330 0.0807 0.1865 0.0198 0.0550 -0.0733 0.0009 -0.0240 -0.0112 33 O1 2py -0.5310 0.0792 -0.2067 -0.0178 0.9286 0.4697 -0.2942 -0.2816 0.1846 0.1632 34 O1 3d2- 0.0017 -0.0098 -0.0122 -0.0364 -0.0339 -0.0472 0.0200 0.0039 0.0059 0.0049 35 O1 3d1- 0.0077 0.0075 -0.0191 0.0040 -0.0318 0.0398 -0.0262 0.0043 -0.0027 0.0144 36 O23 1s 0.0510 -0.0732 -0.0164 -0.0279 0.0137 -0.0772 -0.1987 0.1123 -0.1075 -0.0108 37 O23 1s -1.0455 1.1366 -0.3283 -0.2622 0.2285 -0.0120 -0.1157 0.2551 -0.1870 -0.0181 38 O23 2px 0.0594 0.0034 0.1124 0.2182 0.0519 0.1494 -0.0047 0.1672 -0.1495 -0.0038 39 O23 2px 0.2004 0.1323 -0.0352 -0.0641 -0.0619 0.0206 0.2866 -0.2147 0.3279 -0.0071 40 O23 2px 1.5714 -0.8395 0.2457 0.0053 -0.7814 -0.1273 0.7586 -0.6629 0.6199 0.3131 41 O23 2py 0.0115 -0.0347 0.0542 0.0077 -0.0028 0.0770 0.1063 0.2379 -0.2638 -0.0252 42 O23 2py -0.0406 0.1451 0.0964 0.2547 -0.0623 0.1463 0.3426 -0.3485 0.4510 0.0595 43 O23 2py 1.6055 -1.1075 0.0309 -0.0072 0.5239 0.7301 0.7300 -1.7553 1.5208 0.0441 44 O23 2pz 0.0180 0.2352 -0.0834 0.0763 0.0031 -0.2104 -0.1543 -0.1175 0.0250 0.0061 45 O23 2pz 0.0986 0.7950 -0.0541 0.0344 -0.0741 -0.0467 -0.1674 -0.1817 0.2667 0.0285 46 O23 2pz -0.9524 0.9680 -0.6841 0.2825 -0.8158 0.9488 -0.3303 0.4397 0.3848 0.0293 47 O23 3d2- -0.0053 0.0071 -0.0394 -0.0628 -0.0033 -0.0596 -0.0521 0.1653 -0.0867 -0.0174 48 O23 3d1- -0.0037 -0.0053 0.0285 -0.0119 -0.0090 0.0733 0.0617 0.0577 -0.0404 -0.0194 49 O23 3d0 0.0204 -0.0078 0.0053 0.0254 0.0367 0.0350 -0.0439 -0.0967 0.0739 0.0088 50 O23 3d1+ -0.0106 -0.0117 0.0385 -0.0114 0.0314 -0.0033 0.0657 0.0291 -0.0239 0.0222 51 O23 3d2+ 0.0048 -0.0141 0.0090 -0.0054 -0.0366 -0.0193 0.0528 -0.0909 0.0566 -0.0004 52 N12 1s -0.0158 0.0869 0.0305 -0.1272 0.0874 0.0181 -0.0115 -0.0231 0.0207 0.0023 53 N12 2px -0.0925 0.0343 -0.1070 0.4208 -0.2792 0.0482 -0.0786 0.2300 0.0479 -0.2308 54 N12 2px -1.0287 0.0927 0.0877 -0.4498 0.2874 0.3495 -0.2139 -0.2168 0.1467 0.1411 55 N12 2py -0.0075 0.0670 -0.1283 0.5046 -0.3862 -0.0554 0.0180 0.1941 -0.2023 0.1003 56 N12 2py 0.2793 -0.1404 0.3527 -1.1037 0.5477 0.2188 -0.1097 -0.1358 0.1581 -0.0477 57 N12 2pz -0.0144 0.1058 -0.1721 0.4762 -0.2827 -0.1823 0.0797 0.0478 -0.2316 -0.0115 58 N12 2pz 0.9226 0.5736 0.3372 -0.9182 0.5663 -0.0210 0.0350 -0.2063 0.1306 0.0035 59 N3 2py 0.0762 0.0103 0.0289 -0.1094 0.0496 -0.0633 0.0700 -0.0975 -0.1078 -0.1115 60 N3 2py 1.0359 -0.1314 0.1030 -0.1658 0.0282 -0.1963 0.1353 0.1127 -0.0687 0.0330 61 N45 1s -0.0731 -0.0423 -0.1442 -0.0116 0.0454 0.0285 0.0268 0.0022 0.0191 0.0005 62 N45 2px -0.0232 0.0274 0.4793 0.0745 -0.0597 -0.2409 -0.2112 0.4425 0.5093 0.9939 63 N45 2px 0.3841 0.1736 -0.5117 0.1121 0.5361 -0.0137 0.0877 -0.5239 -0.4550 -0.7604 64 N45 2py -0.0356 -0.0366 0.5577 0.0437 -0.1943 -0.3039 -0.2922 0.1170 -0.0445 -0.5474 65 N45 2py 0.5050 -0.1557 -1.2559 -0.0169 0.4006 0.0638 0.0842 -0.1739 0.2426 0.4317 66 N45 2pz 0.1213 0.0094 -0.5333 0.0347 0.2111 0.1104 0.3616 0.5891 0.4727 0.0431 67 N45 2pz 0.2723 0.5466 1.1267 0.0656 -0.1026 -0.1494 -0.1142 -0.4189 -0.6838 -0.0641 68 N6 2py -0.0036 -0.0332 -0.1329 -0.0404 -0.0449 0.0580 0.0299 -0.2722 -0.5891 0.5314 69 N6 2py -0.0926 -0.2099 -0.1835 -0.1049 -0.2636 0.0440 -0.0301 0.3278 0.6074 -0.3909 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2557 1.2670 1.2974 1.3083 1.3200 1.3236 1.3447 1.4180 1.4689 2.1944 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0024 -0.0003 -0.0079 -0.0093 0.0042 0.0035 0.0074 -0.0370 0.0165 -0.0440 2 FE1 2py 0.0185 -0.0025 -0.0606 -0.0715 0.0321 0.0265 0.0567 -0.2843 0.1265 -0.3488 3 FE1 2py -0.0073 0.0027 0.0601 0.0921 -0.0413 -0.0334 -0.0365 0.2413 -0.0732 0.4287 4 FE1 2py -0.1500 -0.0138 -0.2829 -0.4958 0.2285 0.2054 -0.0063 -0.8531 -0.9037 -0.9792 5 FE1 2py 0.0999 0.0281 0.2240 -0.2112 0.0209 -0.3015 -0.1355 -0.0685 0.1868 -0.2763 6 FE1 3d2- -0.0211 -0.0068 -0.2034 -0.1574 0.0093 -0.1313 0.1143 0.0344 -0.0185 -0.0227 7 FE1 3d2- 0.0159 0.0155 0.5052 0.4757 -0.0630 0.3102 -0.2849 0.1833 0.0859 0.1066 8 FE1 3d2- 0.4375 -0.0576 -1.0274 -0.0908 -0.0016 0.3869 0.3961 -0.1555 0.5450 0.1786 9 FE1 3d1- -0.1473 -0.0072 -0.1388 -0.3309 0.1194 -0.0749 0.1687 0.0431 0.0666 -0.0566 10 FE1 3d1- 0.3121 0.0189 0.3586 0.9043 -0.3568 0.0762 -0.3999 0.2655 -0.1399 0.2467 11 FE1 3d1- -0.3144 0.0254 0.6626 -0.2484 0.1688 -0.3610 0.2397 0.2267 0.5923 0.2241 12 FE1 4f3- -0.0002 0.0102 0.0004 -0.0006 -0.0011 0.0006 0.0007 0.0002 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0045 0.0029 0.0012 0.0057 -0.0031 0.0128 0.0039 0.0092 14 FE1 4f1- 0.0009 0.0001 0.0015 0.0026 -0.0021 -0.0025 -0.0041 0.0098 -0.0088 0.0090 15 FE2 2py 0.0020 0.0001 -0.0099 -0.0053 0.0021 0.0029 0.0109 -0.0383 0.0171 0.1231 16 FE2 2py 0.0154 0.0009 -0.0769 -0.0409 0.0160 0.0224 0.0848 -0.2990 0.1346 0.9929 17 FE2 2py -0.0062 0.0000 0.0712 0.0268 -0.0164 -0.0429 -0.0831 0.2809 -0.1980 -1.2475 18 FE2 2py -0.0040 -0.0125 0.0715 0.1601 -0.0057 0.1833 0.0566 -0.0261 1.2506 1.2803 19 FE2 2py -0.2680 0.0008 -0.2561 -0.0283 -0.0610 -0.1612 0.1379 -0.1510 -0.0477 0.4030 20 FE2 3d2- -0.0092 0.0010 0.0057 -0.0137 -0.0018 -0.0578 0.0574 -0.0024 0.0515 0.0412 21 FE2 3d2- 0.0442 -0.0017 0.0146 0.0515 -0.0069 0.1411 -0.2161 0.1154 -0.2910 -0.0964 22 FE2 3d2- -0.0396 -0.0095 0.3268 -0.5089 0.3723 0.0759 0.4155 -0.3563 -0.0361 -0.4915 23 FE2 3d1- -0.0278 0.0014 0.0350 0.0096 -0.0187 -0.0653 -0.0199 0.0438 -0.0469 -0.0056 24 FE2 3d1- 0.0475 -0.0056 -0.1455 -0.0314 0.0644 0.2345 0.1150 -0.2835 0.3729 0.0203 25 FE2 3d1- -0.1610 0.0008 0.5033 -0.0142 0.1181 0.0143 0.0776 0.2524 0.6113 0.4335 26 FE2 4f3- -0.0004 0.0080 0.0000 0.0004 0.0008 0.0000 0.0001 0.0003 0.0003 -0.0002 27 FE2 4f2- 0.0018 0.0001 -0.0010 0.0023 -0.0025 -0.0053 0.0033 -0.0062 0.0172 0.0099 28 FE2 4f1- -0.0029 0.0000 0.0006 -0.0003 -0.0011 -0.0046 -0.0011 0.0123 -0.0090 -0.0043 29 H23 1s 0.1447 0.0108 -0.3810 -0.6819 0.2158 -0.2412 0.5141 -0.2891 0.2370 -0.1362 30 H23 1s -0.5387 -0.0458 0.4021 0.8988 -0.1669 0.9909 -0.9878 -1.3406 0.2793 -0.4855 31 O1 2py -0.0055 -0.6010 -0.0030 -0.2449 0.1856 0.6906 -0.0440 0.1858 0.0179 0.0115 32 O1 2py 0.0120 0.8106 0.0764 0.3859 -0.3197 -1.0878 0.0611 -0.2124 -0.0764 -0.0243 33 O1 2py -0.1847 -0.5724 0.1615 0.2616 0.0714 0.3051 -0.4720 0.4669 -0.2428 0.0062 34 O1 3d2- 0.0130 0.0114 0.0018 0.0445 -0.0256 -0.0567 -0.0083 -0.0060 -0.0187 -0.2191 35 O1 3d1- -0.0044 0.0026 0.0184 -0.0131 -0.0041 0.0135 -0.0004 -0.0050 -0.0210 -0.3439 36 O23 1s 0.0468 0.0144 0.0888 0.1059 -0.0814 -0.1508 -0.0599 0.0955 -0.0122 0.5113 37 O23 1s -0.1179 0.0138 -0.1633 -0.3602 0.0564 -0.2531 0.0232 0.3363 -0.1461 0.9242 38 O23 2px -0.0304 -0.9721 0.0909 0.0201 -0.3929 -0.7459 0.0915 0.4361 -0.2322 0.0930 39 O23 2px -0.0612 1.2757 -0.4481 -0.4992 0.7266 1.2046 0.0891 -1.0400 0.5810 -0.2752 40 O23 2px 0.0692 -1.0194 -0.0871 0.1685 0.1731 0.0599 0.1023 -0.5814 0.2486 -0.2182 41 O23 2py -0.0563 0.5627 -0.0719 -0.2296 0.2331 0.0483 0.0187 1.1554 -0.3687 0.1810 42 O23 2py -0.0888 -0.7669 -0.3395 -0.3647 -0.0406 -0.0493 0.3354 -2.2671 0.8614 -0.5180 43 O23 2py -0.2784 0.5122 0.1986 0.5487 -0.1348 0.9667 -0.6462 -0.0257 -0.0963 -0.3863 44 O23 2pz -0.1195 -0.0025 -0.0537 0.2371 -0.1084 -0.0502 0.2216 0.5289 1.2798 0.0104 45 O23 2pz 0.0616 -0.0041 -0.1682 -0.9121 0.3190 -0.1216 -0.2371 -0.9453 -2.4656 -0.4684 46 O23 2pz -0.6825 0.0310 0.8734 0.2924 0.1051 -0.0742 0.5347 0.3391 0.6804 -1.2041 47 O23 3d2- 0.0365 -0.0081 -0.0448 -0.0532 0.0022 -0.0210 0.0507 -0.1029 0.0345 -0.1759 48 O23 3d1- 0.0266 -0.0004 0.0579 0.0889 -0.0046 0.0409 -0.0307 0.0163 0.1695 -0.4714 49 O23 3d0 -0.0142 -0.0022 0.0475 0.0681 -0.0123 0.0622 -0.0748 0.0715 -0.0517 0.0584 50 O23 3d1+ 0.0215 0.0033 0.0208 0.0475 -0.0429 0.0219 -0.0099 0.0150 0.1199 0.1038 51 O23 3d2+ -0.0068 -0.0149 0.0352 0.0694 -0.0594 -0.0462 -0.0343 0.0519 -0.0420 -0.1443 52 N12 1s -0.0122 0.0000 -0.0111 0.0183 -0.0131 -0.0161 0.0081 0.0176 -0.0166 0.0020 53 N12 2px 0.1958 -0.1936 -0.7076 0.6999 0.6236 0.0132 -0.1630 0.0056 -0.0723 -0.0205 54 N12 2px -0.2435 0.2138 0.8422 -0.3925 -0.5387 -0.1590 0.0120 -0.0319 -0.2379 0.0011 55 N12 2py 0.1395 0.1066 0.0302 -0.4011 -0.5403 0.1596 -0.7789 -0.0580 0.1761 0.0091 56 N12 2py -0.0814 -0.1081 0.0760 0.7252 0.2827 -0.0563 0.6416 0.1488 -0.3103 -0.0054 57 N12 2pz -0.0368 0.0185 0.8571 0.1757 0.2576 0.1499 0.6695 -0.0989 -0.0974 -0.0037 58 N12 2pz 0.1177 -0.0292 -0.8529 0.0604 -0.2462 0.2118 -0.6735 -0.0006 -0.2204 -0.0475 59 N3 2py -0.0925 -0.0721 0.3400 -0.1854 0.6130 -0.3616 -0.4784 -0.0440 0.1720 0.0226 60 N3 2py 0.1614 0.0692 -0.4707 0.2249 -0.4817 0.4385 0.4859 0.1117 0.0327 -0.0046 61 N45 1s 0.0114 0.0007 0.0129 0.0122 -0.0073 -0.0086 -0.0112 0.0187 0.0009 -0.0016 62 N45 2px 0.0361 -0.0357 0.0987 0.0015 0.2388 -0.0091 -0.0441 0.0266 0.0125 0.0444 63 N45 2px 0.0390 0.0907 -0.1548 0.2142 -0.3791 -0.0642 -0.0861 0.1162 0.0648 0.1303 64 N45 2py -0.8702 0.0171 -0.0544 0.0399 -0.1268 0.1304 -0.0500 -0.1069 -0.0653 0.0661 65 N45 2py 0.8926 -0.0479 0.1492 0.0014 0.0961 -0.1672 -0.0590 0.2675 -0.0122 -0.0763 66 N45 2pz -0.7944 0.0013 0.1095 0.1517 -0.0535 0.0360 -0.1453 0.0088 -0.0118 -0.0576 67 N45 2pz 0.6367 0.0038 -0.3518 -0.1657 -0.0234 -0.1728 0.1705 -0.1740 -0.2688 -0.0865 68 N6 2py -0.4180 -0.0192 -0.1975 0.1635 0.0316 -0.0020 -0.0282 -0.0804 -0.0398 -0.0042 69 N6 2py 0.3719 0.0457 0.2828 -0.3207 0.0865 0.0477 0.0875 0.0383 -0.0677 -0.1540 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2416 2.2472 2.2796 2.3168 2.4221 2.5464 2.6729 2.7473 3.1092 4.9285 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0018 -0.0138 0.0007 0.0863 0.0168 -0.0722 0.0389 -0.0880 -0.0389 0.0013 2 FE1 2py 0.0142 -0.1088 0.0053 0.6874 0.1347 -0.5806 0.3156 -0.7155 -0.3225 0.0116 3 FE1 2py -0.0170 0.1317 -0.0062 -0.8529 -0.1839 0.7856 -0.3963 0.8727 0.3181 -0.0177 4 FE1 2py -0.0754 0.2415 -0.0123 0.8348 0.6718 -1.1877 0.5822 -0.0019 0.9903 0.0023 5 FE1 2py -0.0157 0.0476 -0.0015 0.2360 0.1294 -0.2705 0.1924 -0.0172 0.1192 0.0124 6 FE1 3d2- -0.0025 0.0009 0.0020 0.1070 -0.0206 0.0167 -0.0220 0.0771 0.0410 0.0001 7 FE1 3d2- 0.0197 -0.0534 -0.0039 -0.3120 0.0058 -0.0089 0.0289 -0.3615 -0.3105 0.0029 8 FE1 3d2- 0.0302 -0.1019 -0.0032 -0.4209 0.0247 0.2441 -0.1277 0.2693 -0.2925 -0.0005 9 FE1 3d1- 0.0085 -0.0345 -0.0009 -0.0164 0.0260 -0.0765 -0.0219 0.0484 0.1270 0.0027 10 FE1 3d1- -0.0032 0.0169 0.0047 0.0005 -0.1450 0.2192 -0.0014 -0.3434 -0.6620 0.0022 11 FE1 3d1- 0.0717 -0.2836 0.0090 -0.1741 -0.3088 0.5554 -0.3932 0.0470 -0.3045 -0.0088 12 FE1 4f3- -0.0078 -0.0019 0.0073 -0.0002 0.0002 0.0001 -0.0003 -0.0001 -0.0004 0.0002 13 FE1 4f2- 0.0027 -0.0096 0.0000 -0.0218 -0.0027 0.0079 0.0009 -0.0279 -0.0711 0.0044 14 FE1 4f1- 0.0016 -0.0065 0.0003 0.0018 -0.0067 0.0037 -0.0009 -0.0087 -0.0406 0.0063 15 FE2 2py 0.0109 -0.0425 0.0031 0.0162 -0.0781 -0.0283 -0.0116 -0.0089 -0.0065 0.0000 16 FE2 2py 0.0880 -0.3433 0.0249 0.1316 -0.6370 -0.2330 -0.0965 -0.0727 -0.0557 0.0006 17 FE2 2py -0.1080 0.4197 -0.0315 -0.1487 0.8283 0.2464 0.0607 0.1300 0.0230 -0.0010 18 FE2 2py 0.0661 -0.2171 0.0260 -0.3379 -0.9160 0.5924 0.4424 -0.1259 0.3674 -0.0051 19 FE2 2py 0.0151 -0.0455 0.0069 -0.0975 -0.2331 0.1023 0.1376 0.0344 0.0732 -0.0020 20 FE2 3d2- -0.0009 0.0019 0.0001 0.0182 0.0547 0.0644 0.0523 -0.0150 0.0127 0.0009 21 FE2 3d2- 0.0099 -0.0383 0.0004 -0.0123 -0.1537 -0.2592 -0.2329 0.0269 -0.1030 -0.0037 22 FE2 3d2- 0.0010 -0.0112 -0.0075 -0.1139 0.0490 0.0623 -0.0764 0.1601 -0.1659 -0.0057 23 FE2 3d1- -0.0047 0.0143 0.0000 0.0523 0.0129 -0.0967 -0.0896 0.0536 -0.0699 0.0007 24 FE2 3d1- 0.0011 0.0142 -0.0017 -0.2048 0.0174 0.4184 0.3852 -0.1065 0.3204 -0.0060 25 FE2 3d1- 0.0008 0.0223 0.0109 -0.1769 -0.6150 0.1499 0.1571 0.0053 0.1193 -0.0043 26 FE2 4f3- -0.0037 -0.0009 -0.0031 0.0002 -0.0001 -0.0003 0.0002 -0.0001 0.0002 -0.0300 27 FE2 4f2- -0.0022 0.0093 -0.0001 -0.0018 0.0050 0.0232 0.0317 -0.0056 0.0423 -0.6004 28 FE2 4f1- 0.0016 -0.0074 0.0001 0.0089 0.0013 -0.0199 -0.0214 -0.0029 -0.0343 -0.7991 29 H23 1s -0.0142 0.0740 -0.0052 -0.2303 0.0815 0.0668 0.7664 0.9777 -0.6405 -0.0105 30 H23 1s 0.0526 -0.2102 -0.0154 -0.5235 0.2813 0.4546 -0.7953 0.0290 -0.1241 -0.0521 31 O1 2py 0.0080 0.0142 -0.0004 -0.0435 -0.0282 -0.0510 0.0548 -0.0172 0.0789 -0.0093 32 O1 2py 0.0105 -0.0552 0.0024 0.1054 0.0714 0.1677 -0.1990 0.0411 -0.2772 0.0176 33 O1 2py -0.1375 0.0708 0.0107 0.0270 0.0696 0.0723 -0.2140 -0.1326 -0.0330 -0.0071 34 O1 3d2- 0.6697 -0.2723 -0.0218 -0.4465 -0.1660 -0.3039 0.2559 -0.0838 0.2593 -0.0029 35 O1 3d1- 0.0038 0.0593 0.5854 0.1614 -0.6590 0.3081 0.0316 -0.0160 -0.0196 -0.0041 36 O23 1s -0.2682 1.0919 0.0054 0.6940 -0.1390 -0.3190 1.3677 -0.0992 2.4134 0.0112 37 O23 1s -0.3766 1.5203 0.0196 1.4538 -0.4221 -1.0715 2.5163 -0.4058 4.3215 0.0339 38 O23 2px 0.0400 -0.1013 0.0055 0.1721 -0.0595 -0.0910 -0.1121 -0.1540 -0.1506 0.0169 39 O23 2px -0.0459 0.2177 -0.0108 -0.4128 0.1541 0.1369 0.5520 0.6094 0.5849 -0.0414 40 O23 2px -0.1571 -0.2079 0.0155 -0.3059 0.0798 0.2319 -0.3277 0.1318 -0.2409 -0.0131 41 O23 2py 0.0275 -0.1629 0.0085 0.2108 -0.1576 -0.2613 -0.0856 -0.3015 -0.1049 0.0121 42 O23 2py -0.0611 0.2711 -0.0209 -0.5073 0.4026 0.5750 0.5623 1.1390 0.4628 -0.0389 43 O23 2py 0.1340 -0.0581 -0.0280 -0.4522 0.2984 0.5404 -1.0070 -0.0379 -0.4919 -0.0370 44 O23 2pz 0.0047 -0.0142 0.0003 -0.0737 -0.0164 0.1813 0.1248 -0.1704 -0.0909 0.0154 45 O23 2pz -0.0335 0.0969 -0.0075 0.4302 0.2825 -0.7970 -0.3662 0.5823 0.4500 -0.0293 46 O23 2pz -0.0343 0.0892 -0.0114 0.4918 0.3988 -0.4077 -0.0020 -0.1369 -0.0327 0.0090 47 O23 3d2- -0.4076 -0.7804 0.0235 -0.0300 0.1304 0.2802 -0.5110 -0.5511 0.8921 0.0010 48 O23 3d1- -0.0151 -0.0561 -0.5690 0.4779 -0.4317 -0.5228 -0.5512 0.7422 0.2814 -0.0049 49 O23 3d0 0.1778 -0.7845 0.0183 0.5585 0.2728 0.4387 0.6892 0.6416 -0.0666 0.0018 50 O23 3d1+ 0.0455 -0.0608 0.9936 0.0580 0.5394 -0.6629 -0.3567 0.4456 0.1848 0.0017 51 O23 3d2+ -0.9387 -0.3325 0.0273 -0.5339 -0.2755 -0.5162 0.5939 0.2191 -0.2143 -0.0036 52 N12 1s 0.0003 -0.0011 0.0000 -0.0015 0.0005 -0.0010 0.0006 -0.0042 -0.0118 -0.0099 53 N12 2px -0.0134 -0.0016 0.0373 0.0208 0.0248 -0.0380 0.0198 -0.0359 -0.0314 -0.0005 54 N12 2px 0.0364 0.0099 -0.0665 0.1607 -0.0641 -0.0252 0.0413 -0.0836 0.1017 -0.0017 55 N12 2py 0.0140 -0.0277 -0.0212 0.0285 0.0209 -0.0406 0.0345 -0.0722 -0.0550 -0.0012 56 N12 2py -0.0346 0.0518 0.0384 -0.0858 -0.0252 0.0654 -0.0218 -0.0431 -0.1198 0.0010 57 N12 2pz 0.0083 -0.0372 0.0004 0.0402 0.0339 -0.0422 0.0300 -0.0535 -0.0396 -0.0025 58 N12 2pz -0.0386 0.1615 -0.0048 -0.0215 0.0899 -0.2077 0.1470 -0.0353 0.1457 0.0056 59 N3 2py -0.0035 -0.0172 0.0226 -0.0055 -0.0110 0.0129 0.0002 -0.0049 -0.0002 -0.0001 60 N3 2py 0.0184 0.0321 -0.0443 -0.1780 0.0436 0.0539 -0.0473 0.0506 -0.1486 0.0018 61 N45 1s 0.0006 -0.0026 0.0001 0.0014 -0.0021 -0.0030 -0.0038 0.0017 -0.0094 -0.0102 62 N45 2px -0.0087 -0.0223 -0.0212 -0.0047 -0.0555 -0.0163 -0.0222 0.0068 -0.0202 0.0023 63 N45 2px 0.0404 -0.0048 0.0431 0.1002 0.0600 -0.0563 0.0203 -0.0610 0.0525 -0.0026 64 N45 2py 0.0187 -0.0420 0.0156 0.0264 -0.0674 -0.0495 -0.0271 0.0057 -0.0188 -0.0005 65 N45 2py -0.0331 0.0378 -0.0261 -0.0256 0.0221 -0.0549 -0.1167 0.0386 -0.0888 0.0016 66 N45 2pz -0.0132 0.0542 -0.0022 -0.0215 0.0479 0.0326 0.0336 -0.0110 0.0303 0.0044 67 N45 2pz 0.0152 -0.0716 -0.0025 0.0800 0.2479 -0.0325 -0.0746 0.0275 -0.0900 -0.0082 68 N6 2py -0.0067 -0.0079 -0.0129 0.0167 0.0132 -0.0100 0.0057 -0.0029 0.0081 -0.0023 69 N6 2py 0.0141 0.0398 0.0204 -0.0977 -0.0380 0.0200 -0.0763 0.0718 -0.0902 0.0034 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9293 4.9679 5.2259 5.2369 5.3070 5.5659 5.6731 40.0795 40.4813 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0034 0.0000 0.0000 0.0026 0.0010 0.0030 0.0401 1.2432 2 FE1 2py 0.0001 0.0308 -0.0001 0.0010 0.0245 0.0094 0.0295 0.0236 0.7968 3 FE1 2py -0.0003 -0.0465 0.0001 -0.0086 -0.0196 -0.0217 -0.0426 -0.0062 -0.4226 4 FE1 2py 0.0023 0.0286 0.0008 -0.0050 -0.3424 0.3285 0.0520 -0.1318 0.2249 5 FE1 2py 0.0038 -0.0099 -0.0038 0.0025 -0.0181 0.1552 -0.1559 -0.0353 0.0591 6 FE1 3d2- -0.0001 -0.0013 0.0000 0.0024 -0.0163 0.0057 0.0067 -0.0005 -0.0017 7 FE1 3d2- 0.0003 0.0219 -0.0007 -0.0048 0.1008 -0.0310 -0.0623 0.0080 0.0141 8 FE1 3d2- -0.0039 -0.0348 0.0050 -0.0213 0.0449 0.0749 0.3607 0.0292 -0.0624 9 FE1 3d1- 0.0000 -0.0026 0.0000 -0.0030 -0.0261 0.0054 0.0107 -0.0032 -0.0021 10 FE1 3d1- -0.0005 0.0396 -0.0002 0.0134 0.1553 -0.0307 -0.0934 0.0251 0.0202 11 FE1 3d1- 0.0022 -0.0201 -0.0025 0.0108 0.1187 -0.2780 0.4374 0.0540 -0.0831 12 FE1 4f3- 0.0070 0.0002 1.0000 0.0115 0.0013 0.0004 -0.0044 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0582 -0.0041 0.4417 -0.8930 0.0261 -0.0267 -0.0015 -0.0008 14 FE1 4f1- -0.0002 0.0601 0.0108 -0.8966 -0.4373 0.0275 -0.0001 -0.0016 -0.0006 15 FE2 2py 0.0000 0.0001 0.0000 0.0010 0.0026 0.0021 0.0020 1.2427 -0.0410 16 FE2 2py -0.0001 0.0007 0.0002 0.0099 0.0246 0.0213 0.0201 0.7950 -0.0283 17 FE2 2py 0.0002 0.0142 -0.0005 -0.0132 -0.0356 -0.0270 -0.0363 -0.4192 0.0209 18 FE2 2py -0.0013 -0.2273 0.0027 -0.0232 0.0285 -0.1050 0.2630 0.2399 -0.1260 19 FE2 2py -0.0035 -0.0035 0.0039 0.0101 -0.0081 -0.2156 0.0766 0.0611 -0.0390 20 FE2 3d2- 0.0000 -0.0098 -0.0001 -0.0015 -0.0036 0.0035 0.0070 -0.0006 -0.0003 21 FE2 3d2- -0.0002 0.0545 0.0002 0.0103 0.0273 -0.0427 -0.0454 0.0060 0.0054 22 FE2 3d2- 0.0043 0.0183 -0.0039 0.0020 -0.0148 0.2527 0.2225 -0.0537 0.0154 23 FE2 3d1- 0.0001 0.0191 -0.0001 0.0005 0.0066 -0.0067 -0.0064 0.0006 0.0032 24 FE2 3d1- -0.0004 -0.0974 0.0008 -0.0153 -0.0477 0.0704 0.0467 -0.0090 -0.0229 25 FE2 3d1- 0.0014 -0.0968 -0.0017 -0.0050 0.0227 -0.5344 0.1096 0.0956 -0.0621 26 FE2 4f3- -0.9996 0.0022 0.0071 0.0002 0.0002 0.0027 0.0006 0.0000 0.0000 27 FE2 4f2- 0.0199 0.7957 -0.0005 0.0206 0.0579 0.0223 0.0006 0.0000 0.0012 28 FE2 4f1- 0.0226 -0.5972 0.0005 -0.0200 -0.0519 -0.0095 0.0108 -0.0001 -0.0018 29 H23 1s 0.0006 -0.0212 0.0004 -0.0083 -0.0006 0.0460 0.0691 -0.0234 -0.0265 30 H23 1s -0.0005 -0.0656 -0.0005 -0.0715 -0.1022 0.0338 0.0211 -0.0573 -0.0555 31 O1 2py -0.0079 -0.0009 0.0120 -0.0096 0.0019 0.0050 0.0154 0.0007 -0.0006 32 O1 2py 0.0152 0.0201 -0.0244 0.0239 0.0221 -0.0139 -0.0430 -0.0054 -0.0029 33 O1 2py -0.0103 0.0363 0.0163 -0.0006 0.0418 -0.0851 -0.1641 -0.0266 -0.0146 34 O1 3d2- -0.0023 -0.0117 0.0065 -0.0083 -0.0146 0.0019 0.0033 0.0026 0.0021 35 O1 3d1- -0.0021 -0.0048 -0.0055 0.0049 0.0012 0.0026 -0.0072 0.0045 -0.0035 36 O23 1s -0.0001 -0.2395 0.0019 -0.0129 -0.3522 -0.0667 -0.1126 0.0015 -0.0090 37 O23 1s 0.0000 -0.4068 0.0038 -0.0089 -0.6735 -0.2088 -0.3669 0.0628 0.0661 38 O23 2px -0.0148 0.0399 0.0197 0.0234 0.0432 -0.0166 -0.0300 0.0129 0.0168 39 O23 2px 0.0284 -0.1526 -0.0386 -0.0675 -0.2060 0.0766 0.1260 -0.0397 -0.0528 40 O23 2px -0.0180 -0.0228 0.0288 -0.0229 -0.0119 0.1854 0.3142 -0.0156 -0.0257 41 O23 2py 0.0081 0.0676 -0.0121 0.0206 0.0787 -0.0189 -0.0210 0.0238 0.0279 42 O23 2py -0.0152 -0.2251 0.0250 -0.0676 -0.3127 0.1049 0.1322 -0.0795 -0.0974 43 O23 2py 0.0090 0.0370 -0.0175 -0.0409 0.0619 0.1534 0.2149 -0.0804 -0.0737 44 O23 2pz -0.0002 -0.0498 -0.0002 -0.0255 0.0404 -0.0208 0.0078 0.0010 0.0040 45 O23 2pz 0.0004 0.1724 0.0009 0.0596 -0.2091 0.1229 -0.0364 -0.0602 0.0294 46 O23 2pz 0.0123 0.0065 -0.0129 -0.0109 -0.0053 0.1412 -0.0214 -0.1617 0.1532 47 O23 3d2- 0.0025 -0.0320 -0.0060 -0.0095 -0.0697 0.0105 0.0152 -0.0032 -0.0098 48 O23 3d1- 0.0029 0.0482 0.0051 0.0109 -0.0828 0.0068 0.0033 -0.0002 -0.0138 49 O23 3d0 0.0000 -0.0286 0.0001 0.0105 -0.0194 0.0148 0.0234 -0.0025 -0.0056 50 O23 3d1+ -0.0040 0.0335 -0.0091 0.0003 -0.0491 0.0010 0.0103 -0.0053 -0.0039 51 O23 3d2+ 0.0046 0.0048 -0.0108 -0.0044 0.0234 -0.0040 -0.0049 0.0048 0.0081 52 N12 1s 0.0001 -0.0136 -0.0066 -0.0134 0.0427 0.2720 -1.4784 -0.0044 -0.0056 53 N12 2px 0.0003 0.0014 0.0045 0.0021 0.0076 0.0180 -0.0725 -0.0009 0.0058 54 N12 2px 0.0013 0.0126 -0.0175 0.0039 -0.0285 -0.0487 -0.0056 0.0017 0.0182 55 N12 2py -0.0001 -0.0004 -0.0030 0.0005 0.0176 0.0218 -0.1118 0.0012 0.0093 56 N12 2py 0.0000 0.0205 0.0095 -0.0023 0.0041 0.0161 -0.0405 -0.0089 -0.0025 57 N12 2pz 0.0004 0.0014 -0.0006 -0.0039 0.0116 0.0283 -0.0883 0.0008 0.0080 58 N12 2pz -0.0025 0.0106 0.0040 0.0037 -0.0619 0.0345 -0.0658 -0.0195 0.0260 59 N3 2py 0.0002 -0.0015 0.0028 -0.0016 0.0025 -0.0047 0.0069 0.0014 -0.0003 60 N3 2py -0.0008 -0.0003 -0.0089 -0.0044 0.0258 0.0506 -0.0155 -0.0060 -0.0169 61 N45 1s -0.0038 0.0338 -0.0004 -0.0198 -0.0384 -1.4742 -0.2812 -0.0059 -0.0036 62 N45 2px -0.0054 0.0061 0.0000 -0.0004 0.0014 -0.0755 -0.0088 0.0055 -0.0011 63 N45 2px 0.0164 -0.0160 -0.0005 -0.0029 0.0050 0.0308 -0.0599 0.0157 0.0052 64 N45 2py 0.0031 0.0154 0.0000 -0.0009 -0.0008 -0.1114 -0.0192 0.0092 0.0005 65 N45 2py -0.0099 -0.0137 0.0009 0.0015 0.0204 -0.0534 -0.0056 -0.0081 -0.0057 66 N45 2pz 0.0003 -0.0094 -0.0003 0.0017 -0.0009 0.0950 0.0071 -0.0074 -0.0004 67 N45 2pz -0.0030 0.0543 0.0021 0.0024 -0.0117 0.0760 -0.0169 -0.0299 0.0205 68 N6 2py -0.0030 0.0022 0.0001 -0.0001 -0.0016 0.0088 -0.0020 -0.0001 0.0012 69 N6 2py 0.0108 0.0079 -0.0021 0.0034 0.0059 -0.0505 0.0494 -0.0176 -0.0073 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1145 2.3138 0.4636 0.9267 1.8364 3.6714 0.0627 0.0314 0.0628 0.0312 2px 2.0893 2.2161 0.0000 0.0000 1.5409 3.6358 0.6109 0.3494 0.5654 1.1695 2pz 2.2727 2.4633 0.0000 0.0000 1.6644 3.3063 1.2637 1.5821 1.1562 0.5873 3d0 1.9564 1.0467 0.0000 0.0000 0.0019 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1105 1.2403 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0453 1.1021 0.0000 0.0000 0.0044 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0887 2.1986 0.0000 0.0000 1.9153 3.2593 1.8405 -0.0144 1.7341 -0.0187 3d2- 1.0335 1.1010 0.0000 0.0000 0.0002 0.0066 0.0000 0.0000 0.0000 0.0000 3d1- 1.1207 1.2302 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8321 14.9124 0.4636 0.9267 6.9640 13.8868 3.7780 1.9485 3.5185 1.7693 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18004792 0.00000000 -6.30642549 Total nuclear -0.00113384 0.00000000 3.96842458 Total 0.17891409 0.00000000 -2.33800091 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.41633690 0.00000000 0.91691995 -214.42669355 0.00000000 -454.14534300 Total nuclear 184.04612900 0.00000000 -0.00015248 184.03777158 0.00000000 457.33693151 Total -30.37020791 0.00000000 0.91676747 -30.38892197 0.00000000 3.19158851 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.86968137 0.00000000 1.37537993 119.85414640 0.00000000 -239.72382777 Total nuclear -136.64122255 0.00000000 -0.00022872 -136.65375867 0.00000000 273.29498122 Total -16.77154118 0.00000000 1.37515121 -16.79961227 0.00000000 33.57115345 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.54342136 0.00304225 -0.00009863 -0.00400854 -0.01101862 0.66328586 0.00019642 0.00186550 -0.00057281 0.54132172 -0.00036966 -0.00225660 0.00225944 -0.11360514 0.54134999 -0.11352671 -0.00263545 -0.00032064 -0.00000514 0.00103124 0.54284961 symmetry species 2 0.54275360 -0.00018706 0.54109587 -0.00027261 -0.11332077 0.54123713 0.11307373 0.00025908 0.00022072 0.54278350 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0005 -0.0003 0.0030 0.0065 0.0031 0.0064 0.0001 0.0001 0.0005 0.0003 2px 0.0010 0.0002 0.0000 0.0000 0.0049 0.0121 0.0023 -0.0006 0.0055 0.0113 2pz -0.0007 -0.0010 0.0000 0.0000 0.0161 0.0333 0.0031 0.0061 0.0103 0.0056 3d0 0.0071 0.6537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4119 0.6165 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4201 0.6333 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0007 0.0004 0.0000 0.0000 0.0064 0.0110 0.0060 0.0001 0.0161 0.0002 3d2- 0.4203 0.6342 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1- 0.4137 0.6176 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.6747 3.1548 0.0030 0.0065 0.0308 0.0633 0.0116 0.0056 0.0323 0.0174 Total electronic charge= 5.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.79 0.00 - Input processing : 0.69 0.00 - Create GUGA tables : 0.02 0.00 - Create determinant tables : 0.08 0.00 2) Wave function optimization : 10666.07 1.00 - transformation section : 10358.79 0.97 . AO=>MO integral transformation : 3489.19 0.33 . Fock-matrix generation : 3661.90 0.34 - CI optimization : 217.75 0.02 . construct Hdiag : 0.35 0.00 . construct Hsel : 46.21 0.00 . Davidson diagonalization : 159.77 0.01 .. sigma vector generation : 138.40 0.01 .. HCSCE : 0.88 0.00 .. page_in/page_out : 10.82 0.00 . density matrix generation : 9.76 0.00 - orbital optimization : 89.41 0.01 3) Output section : 4.01 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.01 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10670.87 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 21.00 8261.86 23.00 9048.70 15 JOBIPH 837.66 60.00 1484.59 234.00 6143.10 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 957.09 399.00 9314.16 98.00 2287.69 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 86987.0022268432.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 87513.0022290577.14 376.00 17774.22 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sat Dec 28 20:21:39 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link JOBMIX /work1/yannick/Fe52/molcas/Fe52.JobMix Making symbolic link PT2ORB /work1/yannick/Fe52/molcas/Fe52.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe52/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe52/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe52/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe52/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe52/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe52/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe52/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe52/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe52/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe52/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe52/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe52/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe52/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe52/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe52/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe52/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe52/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe52/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe52/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe52/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe52/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe52/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe52/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe52/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe52/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe52/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe52/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe52/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe52/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe52/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe52/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe52/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe52/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe52/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe52/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe52/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe52/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe52/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe52/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe52/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Existing file returncode --- Start Module: caspt2 at Sat Dec 28 20:21:40 CET 2002 Input File: yannick.temp_interpret.7585 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 20:21:40 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 19:09:52 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.18897 4 H23 -2.45003 -4.24357 0.18897 5 O1 2.97462 0.00000 0.18897 6 O23 -1.48740 -2.57607 0.18897 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.18897 12 O23 -1.48740 2.57607 0.18897 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.704660 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Number of configuration state fnc. 2490 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33527545 Approximate needs (provisional guess only): Needed for POLY3: 760680 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8587 -4.5117 -3.2842 -3.2806 -2.9615 -2.9605 -1.5523 -1.5356 -0.9694 -0.9114 1 FE1 1s -0.0004 0.4296 -0.0007 0.0000 0.0004 -0.0016 0.0212 0.0029 -0.0332 -0.0015 2 FE1 1s -0.0006 0.7560 -0.0009 0.0000 0.0007 -0.0038 0.0445 0.0060 -0.0695 -0.0030 3 FE1 1s -0.0006 0.5147 -0.0023 -0.0002 0.0003 0.0014 0.0306 0.0043 -0.0578 -0.0027 4 FE1 1s 0.0020 0.0328 0.0075 -0.0007 0.0010 -0.0071 -0.0656 -0.0095 0.0483 -0.0027 5 FE1 1s -0.0058 -0.0220 0.0397 0.0046 -0.0008 0.0026 0.0186 0.0126 -0.0733 0.0029 6 FE1 1s 0.0001 0.0004 0.0043 0.0003 -0.0001 -0.0019 0.0044 0.0013 0.0080 0.0021 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1102 -0.0116 0.0007 -0.0053 -0.0004 0.0069 8 FE1 2px 0.0000 0.0007 0.0000 -0.0006 -0.7290 -0.0765 0.0051 -0.0368 -0.0030 0.0487 9 FE1 2px 0.0001 0.0002 0.0000 0.0002 -0.3947 -0.0408 0.0019 -0.0133 -0.0016 0.0217 10 FE1 2px -0.0003 -0.0003 0.0001 -0.0045 -0.0059 -0.0005 -0.0019 0.0162 0.0015 -0.0080 11 FE1 2px -0.0005 0.0004 0.0001 -0.0008 -0.0001 -0.0003 0.0014 -0.0036 -0.0004 -0.0076 12 FE1 2pz 0.0000 -0.0004 -0.0007 0.0000 0.0114 -0.1093 -0.0055 -0.0007 0.0078 0.0003 13 FE1 2pz -0.0002 -0.0025 -0.0046 -0.0002 0.0752 -0.7236 -0.0384 -0.0052 0.0552 0.0021 14 FE1 2pz 0.0000 -0.0007 -0.0029 -0.0001 0.0421 -0.3995 -0.0159 -0.0020 0.0246 0.0006 15 FE1 2pz -0.0011 -0.0093 -0.0121 0.0000 0.0000 -0.0020 0.0124 0.0013 -0.0082 0.0020 16 FE1 2pz 0.0003 0.0034 -0.0114 -0.0009 0.0002 0.0033 -0.0088 -0.0036 0.0157 -0.0010 17 FE1 3d0 0.0021 0.0328 -0.0005 -0.0001 0.0042 -0.0148 0.0060 0.0058 0.0110 -0.0261 18 FE1 3d0 0.0010 0.0183 0.0034 0.0001 0.0021 -0.0067 0.0037 0.0026 0.0064 -0.0099 19 FE1 3d0 0.0018 0.0071 -0.0030 -0.0007 0.0013 -0.0076 0.0005 -0.0018 0.0148 -0.0006 20 FE1 3d1+ -0.0001 -0.0023 0.0000 0.0000 -0.0006 0.0013 0.0015 -0.0149 -0.0020 0.0481 21 FE1 3d1+ -0.0001 -0.0012 0.0000 0.0009 -0.0012 0.0008 0.0013 -0.0108 -0.0008 0.0218 22 FE1 3d1+ 0.0010 0.0005 -0.0006 0.0009 -0.0003 -0.0005 -0.0011 0.0025 0.0003 -0.0091 23 FE1 3d2+ 0.0000 0.0000 0.0000 0.0001 0.0008 -0.0001 -0.0014 0.0104 0.0012 -0.0189 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0005 0.0072 -0.0004 -0.0060 25 FE1 3d2+ 0.0012 -0.0005 -0.0008 -0.0032 -0.0007 0.0005 -0.0018 0.0036 0.0032 -0.0283 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0007 -0.0026 -0.0006 -0.0001 -0.0001 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0010 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0010 0.0000 0.0012 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0007 -0.0001 0.0004 0.0000 30 FE2 1s 0.4366 0.0002 0.0019 0.0001 0.0001 -0.0007 0.0190 0.0026 -0.0513 -0.0036 31 FE2 1s 0.7799 0.0003 0.0031 0.0002 0.0000 -0.0004 0.0409 0.0057 -0.1121 -0.0077 32 FE2 1s 0.5036 0.0010 0.0049 -0.0001 0.0006 -0.0044 0.0306 0.0042 -0.0928 -0.0079 33 FE2 1s 0.0068 -0.0053 -0.0084 0.0004 -0.0019 0.0128 -0.0998 -0.0136 0.2154 0.0180 34 FE2 1s 0.0017 0.0134 -0.0429 -0.0039 0.0010 -0.0021 -0.0017 -0.0103 0.0078 -0.0058 35 FE2 1s 0.0007 0.0001 -0.0040 -0.0005 0.0001 0.0010 -0.0020 -0.0009 0.0087 -0.0008 36 FE2 2px 0.0000 0.0000 0.0043 -0.1127 0.0001 0.0000 0.0005 -0.0039 -0.0002 0.0056 37 FE2 2px 0.0000 0.0000 0.0287 -0.7494 0.0009 0.0001 0.0038 -0.0278 -0.0015 0.0401 38 FE2 2px 0.0000 0.0000 0.0146 -0.3815 0.0006 0.0000 0.0011 -0.0064 -0.0005 0.0078 39 FE2 2px -0.0001 0.0001 0.0005 0.0045 -0.0003 -0.0003 -0.0052 0.0302 0.0026 -0.0583 40 FE2 2px 0.0003 0.0000 -0.0005 0.0017 -0.0001 0.0000 0.0005 -0.0006 0.0002 0.0117 41 FE2 2pz -0.0003 0.0000 0.1125 0.0043 0.0001 -0.0012 0.0045 0.0006 -0.0059 0.0000 42 FE2 2pz -0.0020 -0.0002 0.7480 0.0288 0.0008 -0.0078 0.0318 0.0043 -0.0427 -0.0001 43 FE2 2pz -0.0021 0.0001 0.3838 0.0147 0.0005 -0.0040 0.0097 0.0014 -0.0036 0.0012 44 FE2 2pz -0.0009 -0.0045 -0.0176 -0.0005 -0.0015 0.0103 -0.0431 -0.0070 0.0220 -0.0022 45 FE2 2pz 0.0004 0.0024 -0.0123 -0.0013 0.0002 -0.0010 -0.0020 -0.0025 -0.0296 -0.0073 46 FE2 3d0 0.0007 0.0029 -0.0010 0.0000 0.0003 -0.0009 -0.0020 0.0000 0.0231 -0.0001 47 FE2 3d0 0.0008 0.0008 -0.0027 -0.0003 -0.0005 0.0043 -0.0040 -0.0006 0.0197 0.0005 48 FE2 3d0 -0.0064 -0.0016 -0.0032 0.0035 -0.0003 0.0021 0.0024 0.0017 -0.0235 0.0043 49 FE2 3d1+ 0.0000 0.0000 -0.0001 0.0026 -0.0001 0.0000 -0.0025 0.0190 0.0037 -0.0847 50 FE2 3d1+ 0.0002 0.0000 -0.0003 0.0021 -0.0005 -0.0001 -0.0020 0.0159 0.0025 -0.0507 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0031 0.0002 0.0000 -0.0017 0.0030 0.0021 -0.0406 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0004 0.0002 0.0000 -0.0014 0.0117 0.0010 -0.0344 53 FE2 3d2+ 0.0001 0.0001 -0.0002 0.0004 -0.0001 -0.0001 -0.0011 0.0093 0.0002 -0.0197 54 FE2 3d2+ -0.0001 0.0002 0.0001 0.0014 -0.0005 -0.0001 -0.0007 0.0059 0.0046 -0.0230 55 FE2 4f0 0.0002 0.0001 0.0001 0.0000 0.0000 0.0001 0.0005 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0009 0.0002 -0.0010 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0003 0.0000 59 H1 1s 0.0003 0.0011 -0.0001 0.0001 0.0002 -0.0003 -0.0740 0.0843 -0.1303 0.1779 60 H1 1s 0.0000 -0.0001 0.0012 0.0010 0.0007 -0.0007 -0.0016 0.0095 -0.0497 0.0786 61 H23 1s 0.0003 0.0011 -0.0001 -0.0003 0.0000 -0.0003 -0.1105 -0.1092 -0.2326 -0.1953 62 H23 1s 0.0008 -0.0013 0.0026 -0.0012 -0.0002 -0.0015 -0.0025 -0.0097 -0.0833 -0.0836 63 O1 1s -0.0002 -0.0004 -0.0010 0.0014 0.0048 -0.0032 0.2964 -0.3231 -0.0079 0.0549 64 O1 1s 0.0001 -0.0022 0.0046 -0.0040 -0.0050 0.0018 -0.3479 0.3854 0.0178 -0.0905 65 O1 2px -0.0001 0.0006 -0.0017 0.0019 0.0043 -0.0032 -0.0157 0.0273 -0.2776 0.3836 66 O1 2px -0.0008 0.0024 -0.0036 0.0010 0.0022 -0.0026 -0.0045 0.0059 -0.2253 0.3198 67 O1 2px -0.0001 0.0031 -0.0006 -0.0006 0.0005 0.0006 -0.0221 0.0116 -0.0210 0.0567 68 O1 2pz -0.0003 0.0028 -0.0014 0.0020 -0.0034 0.0007 0.0020 -0.0011 -0.0281 0.0196 69 O1 2pz 0.0001 0.0018 -0.0023 0.0034 -0.0027 0.0001 0.0012 -0.0031 -0.0186 0.0119 70 O1 2pz 0.0024 0.0045 -0.0048 0.0020 0.0012 -0.0027 0.0000 0.0002 0.0333 0.0054 71 O1 3d0 0.0001 0.0000 -0.0001 -0.0004 -0.0004 -0.0004 0.0034 -0.0038 0.0063 -0.0092 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0007 0.0000 0.0001 0.0016 -0.0013 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0076 0.0112 74 O23 1s -0.0004 -0.0018 -0.0018 -0.0014 -0.0036 -0.0075 0.4470 0.4243 -0.0056 -0.0547 75 O23 1s 0.0008 -0.0027 0.0083 0.0048 0.0047 0.0040 -0.5232 -0.5038 0.0249 0.0935 76 O23 2px 0.0002 0.0002 0.0016 0.0005 0.0004 0.0033 0.0089 0.0210 0.2515 0.1135 77 O23 2px 0.0008 -0.0016 0.0035 -0.0013 -0.0013 0.0020 0.0022 0.0046 0.2028 0.1019 78 O23 2px 0.0018 -0.0034 0.0007 -0.0037 0.0010 -0.0004 0.0141 0.0129 0.0229 0.0026 79 O23 2py 0.0003 0.0012 0.0027 0.0022 0.0034 0.0057 0.0185 0.0248 0.4249 0.4183 80 O23 2py 0.0016 -0.0019 0.0059 0.0016 0.0026 0.0032 0.0060 0.0057 0.3446 0.3450 81 O23 2py -0.0003 -0.0052 0.0024 0.0000 0.0001 -0.0015 0.0328 0.0158 0.0237 0.0660 82 O23 2pz -0.0003 0.0081 -0.0027 -0.0021 0.0038 0.0012 0.0042 0.0030 -0.0606 -0.0274 83 O23 2pz 0.0000 0.0060 -0.0042 -0.0043 0.0035 -0.0001 0.0032 0.0056 -0.0430 -0.0193 84 O23 2pz 0.0067 0.0093 -0.0116 -0.0057 0.0002 -0.0055 0.0003 -0.0079 0.0663 -0.0006 85 O23 3d2- 0.0003 0.0006 0.0011 0.0000 -0.0002 0.0013 -0.0156 -0.0143 -0.0112 -0.0116 86 O23 3d1- -0.0006 0.0006 -0.0017 -0.0014 0.0013 0.0015 0.0001 0.0001 -0.0029 -0.0017 87 O23 3d0 0.0001 0.0000 -0.0003 0.0005 0.0005 -0.0008 0.0051 0.0049 0.0111 0.0102 88 O23 3d1+ -0.0003 0.0003 -0.0010 0.0000 -0.0001 0.0008 -0.0002 -0.0001 -0.0018 -0.0005 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0011 -0.0008 0.0089 0.0090 0.0071 0.0041 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0010 -0.0015 -0.0019 -0.0005 0.0065 0.0016 91 N12 2px 0.0000 0.0001 0.0000 0.0000 0.0006 0.0014 0.0028 0.0010 -0.0137 -0.0038 92 N12 2px -0.0001 0.0002 -0.0010 0.0004 0.0021 0.0010 0.0040 -0.0074 -0.0090 0.0098 93 N12 2py 0.0000 0.0002 0.0000 0.0000 0.0012 0.0024 0.0050 0.0005 -0.0240 -0.0059 94 N12 2py 0.0009 0.0007 -0.0023 -0.0010 0.0010 0.0011 0.0033 0.0025 -0.0117 -0.0119 95 N12 2pz 0.0000 0.0011 -0.0001 0.0000 0.0012 0.0013 0.0048 0.0006 -0.0206 -0.0048 96 N12 2pz -0.0001 -0.0013 0.0012 -0.0003 0.0008 0.0046 0.0025 0.0002 -0.0199 -0.0022 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0011 -0.0001 0.0032 -0.0002 98 N3 2px 0.0000 -0.0002 0.0000 0.0000 0.0013 -0.0008 -0.0018 -0.0004 0.0080 -0.0011 99 N3 2px -0.0001 -0.0026 0.0011 -0.0003 -0.0004 0.0017 -0.0002 -0.0009 0.0000 -0.0004 100 N3 2pz 0.0001 0.0014 0.0000 0.0000 -0.0013 0.0002 0.0036 0.0010 -0.0153 0.0013 101 N3 2pz 0.0002 -0.0004 0.0004 0.0003 -0.0031 0.0018 0.0039 0.0020 -0.0168 -0.0010 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0001 -0.0019 -0.0007 0.0256 0.0123 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0029 0.0013 -0.0609 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-0.0005 -0.0005 27 FE1 4f1+ 0.0002 -0.0003 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 28 FE1 4f2+ -0.0002 0.0001 -0.0001 0.0000 -0.0001 0.0002 -0.0001 0.0002 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0001 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0001 30 FE2 1s 0.0000 -0.0004 0.0002 0.0188 0.0175 -0.0006 -0.0120 0.0014 -0.0242 -0.0382 31 FE2 1s -0.0001 -0.0007 0.0003 0.0466 0.0394 -0.0018 -0.0239 0.0035 -0.0555 -0.0898 32 FE2 1s -0.0001 -0.0022 0.0015 0.0263 0.0396 0.0005 -0.0388 0.0018 -0.0532 -0.0760 33 FE2 1s -0.0010 0.0143 -0.0085 -0.2829 -0.2003 0.0092 0.1430 -0.0271 0.3796 0.5150 34 FE2 1s 0.0083 -0.0492 -0.0289 1.6713 -1.4467 0.4005 -0.9809 -0.2924 -2.1552 2.8135 35 FE2 1s 0.0012 -0.0034 -0.0026 -0.4408 -0.3052 0.0333 1.3569 0.1465 -3.6921 0.9345 36 FE2 2px 0.0008 0.0015 0.0006 -0.0002 0.0008 0.0041 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0059 0.0109 0.0041 -0.0013 0.0055 0.0300 -0.0017 0.0000 0.0023 -0.0008 38 FE2 2px 0.0013 -0.0099 -0.0013 -0.0018 0.0016 -0.0018 -0.0044 0.0122 0.0007 -0.0002 39 FE2 2px -0.0238 -0.0276 -0.0050 0.0366 -0.0282 0.0776 0.0891 -0.2370 -0.0174 -0.0258 40 FE2 2px 0.0062 0.0625 0.0005 -0.0516 -0.0839 -1.7435 0.0214 -1.1898 -0.0006 0.1077 41 FE2 2pz 0.0000 0.0000 -0.0002 -0.0023 0.0022 -0.0003 -0.0010 -0.0003 0.0007 -0.0003 42 FE2 2pz 0.0001 0.0001 -0.0013 -0.0167 0.0164 -0.0025 -0.0074 -0.0022 0.0048 -0.0022 43 FE2 2pz -0.0002 0.0001 0.0019 0.0322 0.0008 -0.0026 0.0131 0.0010 -0.0222 -0.0274 44 FE2 2pz 0.0017 -0.0010 -0.0139 -0.3479 0.0914 0.0343 -0.2659 0.0001 0.1523 0.2150 45 FE2 2pz 0.0010 -0.0112 -0.0068 1.4380 -1.3315 0.1171 0.7780 0.0279 -1.6265 0.8888 46 FE2 3d0 0.0020 0.0011 -0.2642 0.0173 -0.0183 0.0003 0.0191 0.0009 -0.0162 0.0140 47 FE2 3d0 0.0000 -0.0009 -0.0635 -0.0018 0.0003 -0.0003 0.0156 -0.0031 0.0036 0.0116 48 FE2 3d0 0.0050 0.0254 0.0054 -0.1651 0.1266 -0.0409 -0.0427 0.1152 0.1919 -0.2102 49 FE2 3d1+ 0.0316 0.7451 0.5025 0.0015 -0.0032 -0.0202 0.0026 -0.0214 -0.0031 0.0006 50 FE2 3d1+ 0.0016 0.1484 0.1139 -0.0002 0.0021 0.0123 -0.0002 -0.0028 0.0000 -0.0062 51 FE2 3d1+ -0.0192 -0.1078 -0.0205 -0.0224 -0.0081 -0.2716 0.0335 -0.2250 0.0306 0.0020 52 FE2 3d2+ 0.0067 0.5266 -0.7104 0.0007 0.0006 0.0117 0.0011 -0.0033 0.0015 0.0089 53 FE2 3d2+ 0.0001 0.1031 -0.1605 -0.0037 0.0050 0.0112 -0.0013 0.0075 0.0031 -0.0053 54 FE2 3d2+ 0.0016 -0.0426 0.0162 0.0291 -0.0451 -0.1674 0.0096 -0.1541 -0.0267 0.0828 55 FE2 4f0 0.0000 -0.0002 0.0002 -0.0001 -0.0007 -0.0001 0.0006 -0.0001 -0.0001 0.0009 56 FE2 4f1+ 0.0002 -0.0007 -0.0005 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ 0.0000 -0.0009 0.0009 0.0000 0.0000 0.0006 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 -0.0001 0.0001 0.0004 -0.0001 -0.0006 -0.0001 -0.0001 -0.0004 59 H1 1s 0.0025 0.0211 0.0017 -0.0067 -0.0201 -0.0011 0.0162 0.0097 0.0249 0.0278 60 H1 1s -0.0013 0.0359 0.0008 0.0396 0.0563 -0.0640 -0.0333 0.0076 -0.1012 -0.1104 61 H23 1s -0.0028 -0.0215 -0.0100 -0.0153 -0.0356 0.0044 0.0296 -0.0069 0.0459 0.0634 62 H23 1s 0.0013 -0.0370 -0.0033 0.1076 0.0688 0.0377 -0.0022 -0.0097 -0.1903 -0.2657 63 O1 1s -0.0068 0.0382 0.0007 -0.0198 -0.0486 -0.0279 0.0253 0.0268 0.0333 0.0434 64 O1 1s 0.0177 -0.0499 0.0065 0.0708 0.1556 0.1541 -0.0630 -0.1268 -0.1250 -0.1796 65 O1 2px -0.0007 0.0562 0.0032 0.0145 0.0279 0.0418 -0.0022 -0.0480 -0.0161 0.0030 66 O1 2px -0.0013 0.0576 0.0022 -0.0117 0.0327 0.0898 -0.0286 -0.0915 -0.0113 0.0198 67 O1 2px 0.0028 -0.0037 0.0009 -0.1337 -0.1893 0.3652 0.1143 -0.1243 0.3142 0.3447 68 O1 2pz 0.0363 0.0886 -0.0073 -0.0226 -0.0093 -0.0465 0.0368 -0.0418 0.0150 0.0332 69 O1 2pz 0.0359 0.0762 -0.0084 -0.0369 -0.0237 -0.0700 0.0532 -0.0481 0.0345 0.0710 70 O1 2pz 0.0161 0.0388 0.0028 0.2515 -0.1551 -0.2278 -0.0120 -0.4853 -0.2174 0.0016 71 O1 3d0 -0.0015 -0.0015 -0.0002 -0.0005 -0.0008 -0.0035 -0.0017 0.0020 -0.0010 0.0004 72 O1 3d1+ 0.0009 0.0013 0.0003 0.0011 -0.0011 0.0014 -0.0003 0.0009 -0.0005 0.0005 73 O1 3d2+ 0.0001 0.0013 0.0001 0.0010 0.0024 0.0028 -0.0007 -0.0023 -0.0006 -0.0005 74 O23 1s 0.0072 -0.0376 -0.0054 -0.0379 -0.0855 0.0361 0.0519 -0.0216 0.0614 0.1034 75 O23 1s -0.0198 0.0501 0.0043 0.1336 0.2514 -0.1762 -0.1822 0.1109 -0.2565 -0.3524 76 O23 2px -0.0814 0.0302 -0.0740 -0.0115 -0.0030 0.0807 0.0088 -0.0715 0.0051 -0.0229 77 O23 2px -0.0850 0.0274 -0.0677 0.0123 0.0034 0.0464 0.0273 -0.0476 -0.0086 -0.0668 78 O23 2px -0.0125 -0.0695 -0.0036 0.2527 0.0517 0.5652 0.2075 -0.3263 -0.2283 -0.2120 79 O23 2py 0.0460 0.0477 0.0652 -0.0202 -0.0463 0.0113 0.0246 -0.0081 0.0303 0.0436 80 O23 2py 0.0451 0.0481 0.0641 0.0292 -0.0406 0.0666 0.0973 -0.0595 0.0200 0.0027 81 O23 2py 0.0051 0.0272 0.0062 0.2659 0.3701 -0.0148 -0.0252 0.0439 -0.5057 -1.2040 82 O23 2pz -0.0394 -0.0894 0.0354 -0.0457 -0.0071 0.0405 0.0694 0.0445 0.0431 0.0660 83 O23 2pz -0.0410 -0.0774 0.0332 -0.0767 -0.0226 0.0545 0.0888 0.0476 0.0768 0.1316 84 O23 2pz -0.0174 -0.0857 -0.0141 0.4122 -0.1949 0.4956 -0.1352 0.3030 -0.3003 -0.0314 85 O23 3d2- 0.0014 -0.0013 -0.0002 0.0014 0.0032 -0.0039 -0.0021 0.0026 -0.0009 -0.0015 86 O23 3d1- -0.0005 0.0012 -0.0001 -0.0019 0.0022 0.0003 -0.0006 0.0002 -0.0002 -0.0006 87 O23 3d0 0.0016 0.0016 0.0004 -0.0007 -0.0004 0.0038 -0.0026 -0.0025 -0.0017 0.0017 88 O23 3d1+ 0.0027 0.0003 0.0000 -0.0013 0.0013 0.0013 0.0000 0.0025 0.0005 -0.0010 89 O23 3d2+ 0.0027 0.0002 0.0006 -0.0008 -0.0021 -0.0004 0.0012 0.0006 0.0006 -0.0004 90 N12 1s -0.0014 -0.0011 0.0001 0.0077 0.0268 0.0026 0.0259 -0.0045 0.0095 -0.0346 91 N12 2px -0.0028 0.0031 0.0000 -0.0089 -0.0188 -0.0162 0.0051 0.0582 0.0127 0.0202 92 N12 2px 0.0192 0.0132 -0.0003 0.0078 0.0098 -0.0010 0.0686 -0.0246 0.0522 -0.0550 93 N12 2py 0.0152 0.0024 -0.0003 -0.0148 -0.0291 -0.0005 0.0244 -0.0388 0.0238 0.0587 94 N12 2py 0.0105 -0.0081 -0.0034 0.0173 -0.0262 0.0186 0.1638 -0.1398 0.1287 0.1013 95 N12 2pz 0.0042 0.0023 0.0004 -0.0048 -0.0347 0.0050 -0.0650 -0.0239 -0.0642 0.0996 96 N12 2pz 0.0141 0.0096 0.0033 -0.0116 -0.0076 -0.0012 -0.0139 -0.0838 -0.0574 0.0872 97 N3 1s 0.0021 0.0010 -0.0016 0.0039 0.0113 -0.0075 0.0071 0.0093 0.0019 -0.0152 98 N3 2px 0.0093 0.0021 -0.0043 0.0062 0.0004 -0.0076 -0.0346 0.0012 -0.0315 0.0206 99 N3 2px 0.0134 0.0024 -0.0039 -0.0113 -0.0237 0.0111 -0.0933 -0.1539 -0.0955 0.0880 100 N3 2pz -0.0151 -0.0041 0.0080 -0.0094 -0.0182 0.0142 0.0056 0.0094 0.0015 0.0481 101 N3 2pz -0.0290 -0.0119 0.0089 -0.0237 -0.0044 0.0148 0.0493 0.0827 0.0433 0.0532 102 N45 1s 0.0018 0.0163 0.0024 0.0477 0.0050 0.0156 0.0057 0.0049 -0.0325 -0.0421 103 N45 2px -0.0048 -0.0475 -0.0092 -0.0183 -0.0403 -0.1118 0.0248 -0.0372 0.0167 0.0231 104 N45 2px -0.0087 -0.0922 -0.0084 0.0276 -0.0785 -0.1331 0.1092 -0.0510 -0.0001 -0.0487 105 N45 2py -0.0070 -0.0823 -0.0061 -0.0315 -0.0478 0.0528 0.0401 0.0474 0.0613 0.1199 106 N45 2py -0.0060 -0.0863 -0.0046 0.0666 -0.1184 0.1537 0.1612 0.1505 0.0690 0.2216 107 N45 2pz 0.0051 0.0680 0.0107 0.1071 -0.0445 0.0024 0.0798 0.0256 -0.1220 -0.0471 108 N45 2pz 0.0128 0.1065 0.0103 0.0615 0.0656 -0.0209 0.0008 0.1030 -0.2371 -0.2669 109 N6 1s -0.0019 -0.0169 -0.0012 0.0242 -0.0009 -0.0163 0.0032 0.0008 -0.0178 -0.0196 110 N6 2px -0.0088 -0.0964 -0.0051 0.0195 0.0261 -0.0120 -0.0243 0.0198 -0.0332 -0.0531 111 N6 2px -0.0117 -0.1397 -0.0067 -0.0119 0.0602 0.0916 -0.0892 0.0505 -0.0530 -0.0667 112 N6 2pz -0.0052 -0.0685 -0.0046 0.0545 -0.0255 -0.0005 0.0462 -0.0033 -0.0621 -0.0399 113 N6 2pz -0.0081 -0.0955 -0.0064 0.0370 0.0108 0.0305 0.0435 -0.0017 -0.1076 -0.1452 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0818 -0.0575 -0.0482 -0.0377 -0.0318 -0.0144 -0.0063 0.0107 0.0169 0.0261 1 FE1 1s -0.0039 -0.0008 0.0014 -0.0008 -0.0065 -0.0073 0.0026 0.0214 0.0063 -0.0021 2 FE1 1s -0.0081 -0.0017 0.0050 0.0010 -0.0117 -0.0161 0.0047 0.0373 -0.0043 0.0088 3 FE1 1s -0.0100 -0.0023 -0.0049 -0.0136 -0.0235 -0.0157 0.0110 0.0893 0.0831 -0.0582 4 FE1 1s 0.1787 -0.0359 0.2993 0.1328 -0.3130 -0.2274 -0.6744 -0.3542 -1.9144 1.2904 5 FE1 1s 0.2037 0.1472 3.9489 -0.1883 2.7683 0.4318 -1.7211 -4.7963 2.0911 -1.8928 6 FE1 1s -0.2996 0.3167 2.0418 0.1786 0.4731 0.2634 -0.2268 -2.0403 0.1372 -0.3697 7 FE1 2px -0.0022 0.0010 0.0004 -0.0012 0.0007 0.0019 0.0009 -0.0004 -0.0010 -0.0014 8 FE1 2px -0.0158 0.0073 0.0027 -0.0085 0.0052 0.0141 0.0063 -0.0029 -0.0075 -0.0104 9 FE1 2px -0.0183 0.0027 0.0014 -0.0162 -0.0042 0.0004 -0.0032 -0.0121 0.0040 0.0074 10 FE1 2px 0.4684 -0.2720 -0.0175 0.3538 -0.0020 0.2602 0.0546 0.0256 -0.0554 -0.0543 11 FE1 2px 0.1478 1.2515 0.0296 0.0648 0.4171 0.5136 0.2767 0.7545 -0.7144 -0.8776 12 FE1 2pz 0.0006 -0.0009 -0.0003 0.0000 0.0014 -0.0032 -0.0043 0.0055 -0.0069 0.0011 13 FE1 2pz 0.0041 -0.0065 -0.0024 -0.0003 0.0103 -0.0232 -0.0311 0.0399 -0.0499 0.0083 14 FE1 2pz 0.0088 -0.0075 0.0029 0.0050 0.0437 -0.0133 -0.0268 -0.0085 0.0215 -0.0121 15 FE1 2pz -0.0947 0.0410 -0.2886 -0.1508 -0.2789 0.2259 0.8342 0.4699 0.0374 -0.1799 16 FE1 2pz 0.2326 -0.3194 -1.2903 -0.0859 -1.0567 -0.4965 0.0495 3.6813 -1.1605 1.2562 17 FE1 3d0 -0.0057 0.0021 0.0179 -0.0016 -0.0401 -0.0094 -0.0133 0.0966 0.0595 0.0152 18 FE1 3d0 -0.0033 0.0026 0.0311 -0.0017 -0.0352 -0.0135 -0.0701 0.0378 0.0109 0.0087 19 FE1 3d0 -0.0101 0.0279 -0.3781 0.2221 0.4340 0.0493 0.2405 -0.9120 0.5836 -0.0296 20 FE1 3d1+ 0.0126 -0.0323 0.0014 0.0017 0.0048 0.0680 -0.0008 -0.0128 -0.0042 0.0014 21 FE1 3d1+ -0.0132 0.0024 0.0008 -0.0069 0.0136 0.0439 -0.0004 -0.0003 -0.0017 -0.0024 22 FE1 3d1+ -0.1550 0.0170 -0.0134 0.1196 -0.2611 -0.1877 -0.1496 -0.1991 0.1251 0.3624 23 FE1 3d2+ -0.0081 0.0186 -0.0015 -0.0110 0.0140 0.0342 -0.0072 0.0251 -0.0065 -0.0145 24 FE1 3d2+ 0.0138 -0.0283 0.0021 -0.0159 0.0243 0.0277 0.0092 0.0261 -0.0071 -0.0306 25 FE1 3d2+ -0.2300 0.6417 -0.0355 0.3974 -0.2475 -0.0264 -0.1865 -0.1376 0.0313 0.4016 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0006 0.0009 0.0026 -0.0008 0.0003 0.0007 27 FE1 4f1+ 0.0003 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 28 FE1 4f2+ 0.0003 0.0003 0.0000 -0.0003 -0.0001 -0.0016 0.0001 -0.0004 0.0008 0.0003 29 FE1 4f3+ 0.0001 -0.0001 0.0005 0.0000 -0.0005 -0.0003 0.0006 -0.0009 -0.0012 0.0006 30 FE2 1s -0.0031 -0.0033 0.0034 0.0087 0.0542 0.0059 0.0709 0.0288 0.0363 0.0758 31 FE2 1s -0.0089 -0.0074 0.0018 0.0179 0.1209 0.0116 0.1400 0.0560 0.0700 0.1619 32 FE2 1s 0.0008 -0.0082 0.0320 0.0289 0.1412 0.0208 0.2556 0.1076 0.1402 0.2263 33 FE2 1s 0.0529 -0.0070 -0.0998 -0.0703 -0.3984 -0.3940 -2.7556 -1.0434 -1.6766 -1.3624 34 FE2 1s 0.3762 -0.3959 -3.6746 0.2545 -1.3097 -0.3744 3.5450 6.3495 0.3673 2.2393 35 FE2 1s -0.0788 -0.1810 -2.1904 -0.2229 -1.0596 -0.1386 0.1196 1.6327 -0.4017 0.1910 36 FE2 2px -0.0019 -0.0001 -0.0001 -0.0051 0.0037 0.0048 0.0012 0.0036 -0.0025 -0.0075 37 FE2 2px -0.0139 -0.0010 -0.0008 -0.0377 0.0273 0.0351 0.0088 0.0268 -0.0184 -0.0554 38 FE2 2px -0.0052 0.0060 -0.0014 0.0009 0.0159 0.0279 0.0044 0.0163 -0.0133 -0.0285 39 FE2 2px 0.2543 -0.3589 0.0198 0.0488 -0.3601 -0.5143 -0.1333 -0.4033 0.3315 0.6748 40 FE2 2px -1.2092 -0.3428 0.0937 -1.4621 0.5150 -0.5297 0.2578 0.0667 0.0251 -0.5603 41 FE2 2pz -0.0013 0.0012 -0.0018 -0.0019 -0.0111 0.0020 0.0027 -0.0012 0.0021 -0.0037 42 FE2 2pz -0.0092 0.0086 -0.0133 -0.0140 -0.0820 0.0151 0.0199 -0.0086 0.0152 -0.0274 43 FE2 2pz -0.0096 0.0054 0.0003 -0.0018 -0.0183 0.0034 -0.0209 -0.0421 0.0037 0.0023 44 FE2 2pz 0.1703 -0.1482 0.0434 0.1020 0.8381 -0.1719 0.2208 0.9907 -0.4109 0.4694 45 FE2 2pz -0.1307 -0.0786 -3.0742 -0.3232 -2.0500 0.1162 1.7952 2.2855 -0.3320 0.3621 46 FE2 3d0 0.0047 0.0035 0.0739 0.0041 -0.0139 0.0011 -0.0116 -0.0023 0.0322 -0.0012 47 FE2 3d0 -0.0008 0.0080 0.0354 0.0048 -0.0727 -0.0099 -0.0460 0.0000 -0.0385 0.0130 48 FE2 3d0 0.0229 -0.1625 -0.5547 -0.3063 0.9094 0.2287 1.2473 0.8539 -0.1588 -0.2234 49 FE2 3d1+ 0.0089 0.0448 -0.0017 0.0063 -0.0002 -0.0084 -0.0036 -0.0035 0.0034 0.0175 50 FE2 3d1+ 0.0330 -0.0057 -0.0041 0.0078 0.0027 0.0115 -0.0002 0.0040 -0.0023 -0.0183 51 FE2 3d1+ -0.1225 -0.3203 0.0599 -0.2430 -0.0500 -0.1251 0.1057 0.0190 -0.0384 -0.1606 52 FE2 3d2+ -0.0527 -0.0229 0.0056 -0.0100 0.0005 -0.0087 0.0052 -0.0007 -0.0041 -0.0003 53 FE2 3d2+ 0.0107 -0.0299 0.0050 -0.0041 -0.0006 0.0096 0.0094 0.0081 -0.0065 -0.0162 54 FE2 3d2+ -0.2768 0.3461 -0.0690 0.0880 0.0525 -0.1749 -0.1196 -0.1117 0.1658 0.1755 55 FE2 4f0 0.0009 0.0002 0.0019 0.0005 -0.0003 -0.0003 -0.0015 -0.0003 -0.0011 0.0001 56 FE2 4f1+ 0.0012 0.0003 0.0001 -0.0022 0.0010 0.0006 0.0000 0.0003 -0.0001 0.0000 57 FE2 4f2+ -0.0013 -0.0011 0.0005 -0.0016 0.0006 0.0005 -0.0001 0.0002 0.0002 -0.0002 58 FE2 4f3+ 0.0002 0.0002 -0.0013 0.0004 -0.0002 -0.0001 -0.0003 -0.0003 -0.0006 0.0009 59 H1 1s 0.0235 -0.0521 -0.0172 -0.0004 0.0081 0.0122 -0.0503 -0.0255 -0.0588 0.0178 60 H1 1s -0.2556 0.3368 0.0474 -0.1483 0.0861 -0.1308 -0.1801 0.0226 -0.2829 -0.1352 61 H23 1s 0.0017 0.0383 -0.0316 0.0040 0.0545 -0.0481 -0.0596 -0.0277 -0.1298 -0.0276 62 H23 1s 0.1537 -0.3006 0.0671 0.1180 -0.2348 0.0320 -0.5031 -0.1671 -0.4495 -0.1148 63 O1 1s 0.0404 -0.0472 -0.0025 0.0257 -0.0120 -0.0115 -0.0603 -0.0210 -0.0050 0.0168 64 O1 1s -0.0578 0.0399 0.0302 -0.0609 0.0252 0.0574 0.1663 0.0818 0.0182 -0.0467 65 O1 2px -0.0566 0.1295 0.0333 -0.0004 -0.0444 -0.0533 0.0003 0.0188 0.0423 -0.0851 66 O1 2px -0.0087 0.1282 0.0370 0.0299 -0.0216 -0.0793 0.0718 0.0327 0.1387 -0.1441 67 O1 2px 1.2484 -1.8714 -0.2161 0.6319 0.0377 0.3961 -0.4804 -0.4620 -0.2074 1.1282 68 O1 2pz 0.0206 0.0110 0.0551 0.0610 -0.0850 0.0316 -0.0003 0.0029 -0.0778 -0.0123 69 O1 2pz 0.0209 0.0101 0.0798 0.0713 -0.1951 0.0350 0.0091 0.0030 -0.1229 0.0295 70 O1 2pz -0.3011 -0.2789 -0.4117 -0.3946 0.4441 -0.7468 -0.4393 -0.6480 0.9942 -0.1345 71 O1 3d0 0.0022 0.0009 0.0007 0.0023 -0.0015 -0.0028 0.0000 -0.0022 0.0037 0.0021 72 O1 3d1+ 0.0005 -0.0013 -0.0007 -0.0003 0.0008 -0.0031 -0.0075 -0.0053 0.0021 -0.0050 73 O1 3d2+ -0.0014 0.0021 -0.0011 -0.0029 0.0013 -0.0014 -0.0038 -0.0021 -0.0099 -0.0031 74 O23 1s -0.0037 0.0375 0.0018 -0.0246 0.0423 -0.0151 -0.0737 0.0050 -0.0651 -0.0820 75 O23 1s -0.0682 -0.0037 0.0528 0.0737 -0.1365 0.0353 0.1997 -0.0109 0.1883 0.3743 76 O23 2px 0.0829 0.0149 -0.0282 -0.0806 0.1239 -0.0590 0.0894 0.0329 -0.0965 -0.0799 77 O23 2px 0.1086 0.0140 -0.0253 -0.1195 0.1518 -0.1035 0.0943 0.0543 -0.2281 -0.1598 78 O23 2px 0.0853 -0.1398 -0.0269 1.3795 -1.8145 0.4641 -0.8828 -0.9404 1.3247 1.6775 79 O23 2py -0.0882 0.1099 -0.0540 0.0656 0.1018 -0.0614 0.0289 -0.0084 -0.0680 0.1398 80 O23 2py -0.0726 0.1255 -0.0490 0.1118 0.0103 -0.1120 -0.0534 -0.0481 -0.2162 0.2468 81 O23 2py 0.7946 -1.6733 0.3370 -0.3104 -1.2089 0.6931 0.3268 0.0409 0.8938 -1.0413 82 O23 2pz -0.0061 0.0022 0.1107 -0.0956 -0.1446 -0.0437 -0.0152 -0.0009 -0.0975 -0.0391 83 O23 2pz 0.0045 0.0177 0.1567 -0.1447 -0.2914 -0.0332 0.0230 0.0189 -0.1709 -0.0407 84 O23 2pz 0.2305 0.3484 -0.8654 1.3389 0.6045 0.3133 -0.8022 -0.5087 0.8292 -0.6024 85 O23 3d2- 0.0022 -0.0044 -0.0023 0.0026 -0.0014 -0.0026 -0.0079 -0.0062 -0.0135 -0.0006 86 O23 3d1- -0.0017 -0.0034 0.0021 0.0006 -0.0026 -0.0020 0.0148 0.0037 -0.0010 0.0124 87 O23 3d0 -0.0020 -0.0004 0.0022 -0.0021 0.0007 0.0049 0.0012 -0.0006 0.0032 -0.0022 88 O23 3d1+ 0.0039 0.0038 0.0003 -0.0044 -0.0003 0.0058 0.0052 0.0047 0.0008 0.0075 89 O23 3d2+ 0.0024 -0.0029 0.0014 -0.0008 0.0002 -0.0021 0.0058 0.0036 0.0082 -0.0006 90 N12 1s -0.0086 -0.0003 0.0045 0.0018 -0.0134 -0.0042 0.0003 0.0349 -0.0638 0.0217 91 N12 2px 0.0481 -0.0271 -0.0121 -0.0187 -0.0187 -0.2303 -0.0078 -0.0752 0.1344 0.0407 92 N12 2px 0.2337 -0.2819 -0.0867 -0.0500 0.0141 -0.6181 0.1032 -0.2229 0.4061 0.0808 93 N12 2py -0.0101 0.0024 -0.0218 0.0296 0.0376 0.1690 -0.0862 0.0161 0.1025 0.0084 94 N12 2py -0.1029 0.1489 -0.1706 0.2026 0.0479 0.5094 -0.1950 -0.0184 0.3220 0.2102 95 N12 2pz 0.0311 -0.0277 0.0243 -0.0107 0.0026 -0.0229 0.1525 -0.2643 -0.0361 -0.0656 96 N12 2pz 0.0643 -0.0828 0.0985 -0.0546 -0.0557 -0.0530 0.3851 -0.7029 -0.1106 -0.3195 97 N3 1s -0.0004 0.0012 0.0022 -0.0020 -0.0094 -0.0096 -0.0019 0.0119 -0.0259 0.0196 98 N3 2px -0.0082 0.0159 0.0110 0.0048 -0.0080 0.0868 0.0220 -0.1017 0.0073 0.0600 99 N3 2px 0.0086 0.0102 0.0798 0.0558 -0.0815 0.2357 -0.0355 -0.3004 0.0520 0.2194 100 N3 2pz -0.0050 0.0344 -0.0015 -0.0019 0.0308 0.0717 0.0321 -0.0933 0.0222 -0.0411 101 N3 2pz -0.0467 0.1268 0.0246 -0.0081 0.0097 0.1909 0.0506 -0.2216 0.0537 -0.1182 102 N45 1s -0.0057 -0.0132 -0.0020 0.0024 0.0765 0.0007 -0.0067 -0.0047 -0.0093 0.0141 103 N45 2px 0.2202 0.1306 0.0352 0.2239 -0.0768 -0.0248 0.0155 0.0215 -0.0250 -0.1277 104 N45 2px 0.7536 0.2432 0.0940 0.6355 -0.1986 -0.0548 0.1135 0.0315 -0.0971 -0.4744 105 N45 2py -0.1248 -0.1079 0.0969 0.0380 -0.1047 -0.0101 -0.0268 0.0043 -0.0234 -0.1155 106 N45 2py -0.4718 -0.2222 0.1964 0.0496 -0.1687 -0.0675 -0.0920 -0.1242 -0.0186 -0.2862 107 N45 2pz -0.0861 -0.0716 0.2536 0.1329 0.2211 -0.0398 0.0500 0.0435 0.0359 -0.0163 108 N45 2pz -0.1891 -0.3002 0.6289 0.4202 1.4594 -0.0432 0.5705 0.4989 0.1098 -0.3167 109 N6 1s 0.0012 0.0054 -0.0003 0.0137 0.0265 -0.0108 -0.0102 -0.0144 0.0012 0.0406 110 N6 2px -0.0216 -0.0347 -0.0453 0.1820 0.0377 -0.0313 0.0442 -0.0050 0.0075 0.0430 111 N6 2px -0.0414 -0.0708 -0.1051 0.6156 0.0002 -0.2081 0.0695 -0.0444 0.0898 0.3552 112 N6 2pz 0.1073 0.0566 0.1173 -0.0975 0.0805 0.0300 -0.0405 -0.0111 0.0460 0.1085 113 N6 2pz 0.3104 0.1253 0.3003 -0.3376 0.4910 0.0630 0.0149 0.0486 0.1845 0.4741 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0527 0.0743 0.0926 0.1055 0.1269 0.1569 0.1661 0.1971 0.2050 0.2185 1 FE1 1s -0.0271 -0.0017 0.0472 -0.0119 -0.0769 -0.0564 0.0222 0.0047 -0.0090 -0.0062 2 FE1 1s -0.0509 -0.0039 0.0920 -0.0129 -0.1583 -0.0837 0.0363 0.0143 -0.0058 -0.0103 3 FE1 1s -0.0959 -0.0057 0.1624 -0.0888 -0.2247 -0.3153 0.1104 -0.0055 -0.0795 -0.0293 4 FE1 1s 0.8195 0.4641 -1.3220 1.6962 -0.3113 3.3919 -1.1393 -0.0275 0.0292 0.1043 5 FE1 1s -1.8314 4.1521 -5.2483 6.1961 -3.6384 -7.4126 1.7973 5.5115 1.8078 -1.8863 6 FE1 1s -0.2256 0.4803 -0.5035 0.6852 -0.1741 -0.4893 0.1900 0.2920 0.2706 -0.0790 7 FE1 2px 0.0023 0.0040 0.0030 0.0019 -0.0001 -0.0046 -0.0122 -0.0095 0.0035 -0.0002 8 FE1 2px 0.0168 0.0290 0.0218 0.0138 -0.0008 -0.0337 -0.0889 -0.0690 0.0258 -0.0013 9 FE1 2px 0.0209 0.0259 0.0333 0.0197 0.0035 -0.0223 -0.0656 -0.0639 0.0320 -0.0155 10 FE1 2px -0.3081 -0.6999 -0.7038 -0.2573 -0.1325 0.2146 0.8343 0.9112 -0.6108 0.2081 11 FE1 2px -0.7419 0.6145 -0.8338 -0.4847 -0.2491 -0.2668 -0.9235 -0.0729 0.1273 -0.6630 12 FE1 2pz -0.0011 -0.0004 0.0026 -0.0028 0.0020 -0.0126 0.0059 0.0005 0.0026 -0.0002 13 FE1 2pz -0.0082 -0.0027 0.0186 -0.0207 0.0144 -0.0918 0.0427 0.0036 0.0190 -0.0017 14 FE1 2pz -0.0234 0.0156 -0.0008 0.0120 -0.0104 -0.0977 0.0412 0.0218 0.0522 -0.0059 15 FE1 2pz 0.2589 -0.5926 0.1337 -0.9578 1.5653 1.2374 -0.6476 -0.3642 -0.9552 0.2083 16 FE1 2pz 0.8631 -1.4029 1.4832 -1.8861 0.7331 1.6441 -0.4690 -1.3221 -0.7911 0.3674 17 FE1 3d0 -0.0052 0.0192 -0.0171 0.0364 -0.0667 0.0271 -0.0069 -0.0271 -0.0866 -0.0078 18 FE1 3d0 0.0062 0.0486 -0.0612 0.0712 -0.0456 0.0232 -0.0021 -0.0529 -0.1163 -0.0031 19 FE1 3d0 -0.3013 -0.1191 0.7476 -0.1060 -0.5302 -0.2995 0.3070 1.0514 3.2880 0.0281 20 FE1 3d1+ 0.0221 0.0059 0.0004 -0.0080 0.0012 -0.0239 -0.0489 -0.0188 0.0020 -0.0380 21 FE1 3d1+ 0.0229 0.0188 -0.0055 -0.0275 -0.0046 -0.0008 0.0210 0.0313 -0.0303 -0.0249 22 FE1 3d1+ -0.2517 -0.1831 0.0341 0.1259 0.0899 0.1344 0.1201 0.0362 0.0326 -0.2890 23 FE1 3d2+ 0.0099 0.0214 0.0012 -0.0015 -0.0006 0.0067 0.0262 0.0405 -0.0259 0.0082 24 FE1 3d2+ 0.0270 0.0165 0.0015 0.0087 -0.0015 -0.0214 -0.0145 0.0192 -0.0144 0.0565 25 FE1 3d2+ -0.5398 -0.2363 -0.0371 -0.0213 0.0653 0.1004 -0.2322 -0.3219 0.4328 -0.2706 26 FE1 4f0 -0.0010 0.0010 0.0002 0.0013 -0.0021 0.0003 0.0005 0.0012 0.0017 -0.0001 27 FE1 4f1+ -0.0020 0.0006 0.0006 0.0006 0.0012 0.0005 -0.0001 0.0000 -0.0005 -0.0025 28 FE1 4f2+ 0.0014 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0007 0.0014 -0.0004 0.0020 29 FE1 4f3+ -0.0001 -0.0004 0.0007 0.0004 -0.0020 0.0014 -0.0008 -0.0003 -0.0010 0.0000 30 FE2 1s -0.0041 0.0147 -0.0110 0.0315 -0.0121 0.0166 0.0000 -0.0167 -0.0039 0.0046 31 FE2 1s -0.0105 0.0300 -0.0234 0.0720 -0.0378 0.0478 -0.0082 -0.0354 -0.0197 0.0106 32 FE2 1s -0.0054 0.0511 -0.0344 0.0759 0.0197 -0.0082 0.0396 -0.0554 0.0409 0.0118 33 FE2 1s 0.0503 -0.1939 0.1622 0.0147 -1.4130 1.4711 -0.9721 0.0563 -1.9131 -0.1200 34 FE2 1s 1.0749 -4.2520 6.0758 -6.8722 3.5139 5.3636 -1.0310 -5.2393 -0.9994 1.8259 35 FE2 1s 0.3762 -0.4775 0.3494 -0.7083 0.5367 0.4208 -0.1049 -0.4800 -0.3600 0.1076 36 FE2 2px 0.0003 -0.0118 0.0036 0.0156 0.0017 -0.0010 0.0001 -0.0043 0.0000 -0.0047 37 FE2 2px 0.0025 -0.0875 0.0268 0.1153 0.0122 -0.0076 0.0008 -0.0323 0.0002 -0.0352 38 FE2 2px -0.0152 -0.0556 0.0181 0.0604 0.0138 -0.0037 -0.0081 -0.0131 -0.0017 -0.0464 39 FE2 2px 0.3950 1.3089 -0.0560 -1.2217 -0.1806 0.1299 0.0966 0.1729 0.0725 0.8350 40 FE2 2px 0.9431 0.0111 0.3639 0.3846 -0.0579 0.3336 0.9180 0.1506 -0.0309 0.1817 41 FE2 2pz -0.0010 0.0003 0.0006 0.0042 -0.0135 0.0078 -0.0054 0.0071 -0.0006 -0.0022 42 FE2 2pz -0.0076 0.0018 0.0045 0.0313 -0.1003 0.0576 -0.0401 0.0526 -0.0042 -0.0167 43 FE2 2pz -0.0073 0.0352 -0.0337 0.0689 -0.0690 0.0183 -0.0079 0.0210 0.0107 -0.0075 44 FE2 2pz 0.2437 -0.6095 0.5101 -1.1464 1.2713 0.4584 -0.1626 -1.0855 -1.4671 0.2748 45 FE2 2pz 0.5658 -1.3864 1.6335 -2.1896 1.3170 1.5580 -0.3581 -1.4576 -0.4856 0.4783 46 FE2 3d0 -0.0047 0.0215 -0.0092 0.0265 -0.0391 0.0006 0.0139 -0.0396 -0.0309 0.0005 47 FE2 3d0 0.0191 0.0227 -0.0175 0.0289 -0.0192 0.0527 -0.0040 -0.0375 -0.0359 0.0030 48 FE2 3d0 -0.0346 -1.0465 0.4478 -1.3677 1.3258 -0.2905 -0.6302 1.0972 -0.4061 -0.0814 49 FE2 3d1+ -0.0126 0.0125 -0.0231 -0.0339 -0.0144 0.0084 0.0036 -0.0454 0.0295 0.0165 50 FE2 3d1+ -0.0028 -0.0437 0.0247 0.0413 0.0043 0.0091 0.0041 -0.0438 0.0253 -0.0066 51 FE2 3d1+ 0.3576 0.2902 -0.0617 0.1300 0.0403 -0.3866 -0.3800 1.1883 -0.7143 0.6553 52 FE2 3d2+ 0.0028 0.0262 -0.0071 -0.0022 0.0058 -0.0272 -0.0431 0.0620 -0.0547 -0.0229 53 FE2 3d2+ 0.0177 0.0044 0.0155 0.0277 0.0165 -0.0296 -0.0458 0.0407 -0.0221 0.0326 54 FE2 3d2+ -0.0868 -0.4126 0.0939 -0.1737 -0.2280 0.7471 1.2761 -1.4228 1.1284 0.4380 55 FE2 4f0 0.0005 0.0004 -0.0005 0.0012 0.0003 -0.0002 0.0006 -0.0001 0.0014 0.0003 56 FE2 4f1+ 0.0001 -0.0001 0.0015 0.0015 0.0009 0.0002 0.0001 0.0001 -0.0006 -0.0037 57 FE2 4f2+ 0.0000 -0.0009 0.0012 0.0010 0.0005 0.0005 0.0001 -0.0011 0.0005 -0.0028 58 FE2 4f3+ 0.0003 0.0009 -0.0004 0.0021 -0.0022 0.0016 -0.0010 0.0005 -0.0011 -0.0003 59 H1 1s -0.0060 0.0053 0.0121 -0.0236 0.0942 -0.0093 0.0276 0.0344 0.0186 -0.1457 60 H1 1s 0.0395 0.0314 -0.0155 -0.2341 0.8842 -0.1047 0.5298 0.1960 0.1911 -2.0245 61 H23 1s 0.0493 -0.0287 -0.0392 -0.0401 0.1253 -0.0555 0.0005 -0.0028 0.0944 0.1624 62 H23 1s 0.3556 -0.1054 -0.3831 -0.2290 1.1316 -0.8427 -0.0003 -0.1947 0.6765 2.1062 63 O1 1s 0.0092 0.0039 -0.0243 -0.0364 0.0853 -0.0115 0.0507 0.0158 -0.0193 -0.0151 64 O1 1s 0.0223 -0.1008 0.2100 0.4246 -0.4857 0.1612 -0.5447 -0.1969 0.0106 0.1163 65 O1 2px 0.0365 0.0145 -0.0600 -0.0393 0.0109 -0.0219 -0.0181 0.0041 -0.0272 0.2143 66 O1 2px 0.0629 -0.0067 -0.1010 -0.1314 -0.0628 -0.0849 -0.0547 0.1207 -0.0235 0.6950 67 O1 2px -0.0929 -0.3233 0.5382 0.4220 -0.7980 0.3737 -0.8971 0.2537 -0.2480 1.5834 68 O1 2pz -0.0659 0.0113 -0.0653 -0.0709 -0.0535 -0.0900 -0.0270 -0.0123 0.0419 0.0076 69 O1 2pz -0.1157 0.0345 -0.2256 -0.1196 -0.0972 -0.2033 -0.0719 -0.0057 0.1272 0.0364 70 O1 2pz 1.1864 0.7786 2.8409 -0.7950 0.0820 1.5763 1.0469 -1.5285 0.9126 0.9661 71 O1 3d0 -0.0001 -0.0007 -0.0023 -0.0013 -0.0103 0.0122 0.0022 -0.0050 0.0020 0.0060 72 O1 3d1+ 0.0020 0.0065 0.0124 -0.0061 -0.0025 -0.0047 -0.0003 -0.0028 -0.0007 0.0009 73 O1 3d2+ 0.0009 -0.0006 0.0013 -0.0028 0.0077 0.0047 -0.0010 0.0016 0.0066 -0.0155 74 O23 1s 0.0428 0.0043 -0.0629 0.0034 0.1417 -0.0623 0.0007 -0.0864 -0.0003 0.0263 75 O23 1s -0.1783 0.0568 0.1317 -0.1030 -0.9620 0.7978 0.0282 0.5097 -0.1370 -0.1921 76 O23 2px 0.0465 0.0116 -0.0575 -0.0052 -0.1198 0.0327 -0.0014 -0.1382 0.1186 0.0339 77 O23 2px 0.1337 0.0476 -0.2164 -0.0469 -0.2081 0.1185 0.0692 -0.3438 0.2248 0.1366 78 O23 2px -1.1453 -1.1083 0.8839 0.6825 1.4673 -0.5646 0.4221 -1.5563 0.8083 1.2136 79 O23 2py 0.0000 0.0170 0.0187 0.0123 -0.0768 -0.0319 -0.0313 0.1537 -0.0369 0.2156 80 O23 2py 0.0854 0.1046 -0.1036 0.0730 -0.0713 -0.1027 -0.0937 0.3051 -0.2471 0.7107 81 O23 2py 0.6635 0.6606 -0.7234 -0.4556 1.2983 -1.6221 0.1534 0.0928 -0.5355 1.2802 82 O23 2pz 0.0601 -0.0029 0.1040 0.0660 -0.0300 -0.1072 0.1268 0.0596 0.0422 -0.0326 83 O23 2pz 0.1601 0.0613 0.1411 0.2115 0.0123 -0.2062 0.2721 0.1616 0.1628 -0.0924 84 O23 2pz -1.7959 -2.1116 1.0474 -1.9544 -0.4329 1.3120 -1.1476 -1.4203 0.3386 0.1294 85 O23 3d2- 0.0060 -0.0028 -0.0032 -0.0121 0.0100 0.0043 -0.0014 0.0194 0.0050 0.0168 86 O23 3d1- 0.0078 0.0119 -0.0049 0.0045 0.0095 0.0062 -0.0122 0.0033 0.0029 -0.0011 87 O23 3d0 0.0000 0.0022 0.0019 0.0104 -0.0145 0.0123 -0.0139 0.0049 -0.0145 -0.0081 88 O23 3d1+ 0.0075 -0.0010 -0.0016 0.0075 0.0044 0.0100 0.0101 -0.0011 0.0066 0.0016 89 O23 3d2+ 0.0008 0.0096 -0.0061 -0.0066 -0.0090 -0.0013 0.0081 0.0137 -0.0157 -0.0066 90 N12 1s 0.0029 -0.0091 0.0445 -0.0289 -0.0322 -0.0484 -0.0299 -0.0398 0.0011 -0.0019 91 N12 2px 0.1324 -0.2111 -0.1185 0.0501 0.0102 -0.0240 -0.0921 0.0142 0.0120 -0.0494 92 N12 2px 0.5179 -0.9074 -0.4995 0.1185 0.0809 0.0717 -0.4082 0.3946 0.1510 -0.1666 93 N12 2py 0.1042 0.0653 -0.0557 0.0015 0.0471 0.0985 -0.0096 0.0211 0.0946 0.0307 94 N12 2py 0.2460 0.0710 -0.1235 -0.1227 0.3155 1.0136 0.1931 0.5548 0.8810 0.0428 95 N12 2pz -0.1310 0.0486 0.0281 0.0478 0.1112 0.0637 0.0182 -0.1054 -0.1190 0.0848 96 N12 2pz -0.3924 0.1551 -0.0139 0.1005 0.6842 0.8488 0.2469 -0.6319 -1.6848 0.4155 97 N3 1s -0.0018 -0.0189 0.0231 -0.0109 -0.0122 0.0024 0.0562 0.0184 -0.0168 0.0054 98 N3 2px 0.1616 -0.0906 0.0047 -0.0558 -0.0587 -0.0697 -0.0007 -0.0280 -0.0473 -0.0133 99 N3 2px 0.4832 -0.3957 -0.1282 -0.2212 -0.3513 -0.4424 0.4161 -0.0126 -0.7283 -0.1591 100 N3 2pz 0.0690 0.0062 -0.0769 -0.0276 0.0118 0.0209 -0.0401 -0.0548 -0.0827 -0.0621 101 N3 2pz 0.2301 0.0171 -0.2771 -0.0893 0.1588 0.1466 -0.5931 -0.5774 -0.5327 -0.1645 102 N45 1s 0.0138 -0.0012 -0.0211 0.0647 0.0090 -0.0230 0.0363 -0.0076 -0.0066 0.0222 103 N45 2px 0.0932 0.0400 0.1361 0.0084 0.0379 -0.0067 -0.0706 0.0980 -0.0399 -0.0378 104 N45 2px 0.4247 0.3579 0.6209 0.1334 0.2058 -0.2663 -0.7805 1.1522 -0.5112 -0.3053 105 N45 2py -0.0150 -0.0734 -0.0112 -0.1511 -0.0291 0.0477 -0.0108 0.0341 0.0258 0.0227 106 N45 2py -0.2650 -0.2994 -0.1429 -0.9312 -0.3536 0.4603 0.0866 -0.0372 0.6415 -0.0406 107 N45 2pz 0.0430 -0.0223 0.0618 -0.0204 0.0103 0.0622 0.0061 0.0000 0.0475 -0.0472 108 N45 2pz 0.1743 -0.7790 0.6589 -0.5358 0.5723 0.2987 0.0360 0.0248 0.1662 -0.0805 109 N6 1s -0.0150 0.0370 -0.0262 -0.0191 0.0047 -0.0166 -0.0133 -0.0072 -0.0042 -0.0214 110 N6 2px 0.0273 0.0658 -0.0327 0.0172 -0.0094 -0.0089 0.0304 -0.0386 0.0205 0.0284 111 N6 2px 0.1194 0.4997 -0.1981 -0.2002 -0.0202 0.0298 0.2756 -0.5597 0.0713 -0.0412 112 N6 2pz -0.0842 -0.0393 0.0177 -0.0379 0.0251 -0.0034 -0.0611 0.0438 0.0054 0.0727 113 N6 2pz -0.3473 -0.1320 0.1110 -0.6603 0.3486 -0.1366 -0.5401 0.5000 -0.2430 0.1549 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2651 0.2799 0.2904 0.3558 0.3686 0.3922 0.6518 0.7050 0.7728 0.7977 1 FE1 1s 0.0019 0.0020 0.0167 -0.0089 0.0000 0.1007 0.0374 -0.0036 0.0087 0.0096 2 FE1 1s 0.0027 -0.0025 0.0383 -0.0148 0.0006 0.1777 0.1117 -0.0098 0.0283 0.0140 3 FE1 1s 0.0109 0.0338 0.0370 -0.0454 -0.0002 0.4704 -0.0088 -0.0037 -0.0163 0.0634 4 FE1 1s -0.1509 -0.3688 0.4041 0.3077 0.3133 -3.3414 0.3995 0.0118 0.8470 -0.2056 5 FE1 1s 0.4785 3.6686 0.3430 2.0023 -12.5550 0.3216 2.3604 -0.2952 -4.1583 0.2523 6 FE1 1s -0.0313 0.1814 -0.3539 0.1753 -0.7343 -0.0889 -0.0451 -0.0364 0.0357 0.0653 7 FE1 2px -0.0014 0.0006 0.0002 -0.0175 -0.0049 -0.0007 0.0023 0.0030 0.0053 -0.0125 8 FE1 2px -0.0099 0.0042 0.0017 -0.1280 -0.0357 -0.0049 0.0168 0.0224 0.0399 -0.0934 9 FE1 2px -0.0384 -0.0008 0.0046 -0.1470 -0.0339 -0.0103 -0.0078 -0.0130 -0.0216 0.0626 10 FE1 2px 1.3731 -0.4043 -0.1506 2.2705 0.5263 0.1761 0.0708 0.3734 0.0842 -0.2847 11 FE1 2px -0.3128 0.3094 -0.0386 1.0025 0.6271 -0.0291 -0.1247 -0.3040 -0.1627 0.4000 12 FE1 2pz 0.0006 0.0012 -0.0049 0.0017 -0.0071 -0.0141 0.0117 -0.0010 0.0139 -0.0003 13 FE1 2pz 0.0041 0.0087 -0.0359 0.0123 -0.0521 -0.1031 0.0868 -0.0073 0.1042 -0.0023 14 FE1 2pz 0.0038 0.0075 -0.0457 0.0214 -0.0340 -0.1664 -0.0668 0.0081 -0.0852 -0.0315 15 FE1 2pz 0.0240 0.0051 1.4147 -0.4053 0.4094 3.4142 0.5975 -0.0909 -0.3318 0.3461 16 FE1 2pz -0.0204 -0.7025 0.2824 -0.5250 2.7219 0.0575 -0.5792 0.1133 0.5520 -0.0452 17 FE1 3d0 -0.0054 0.0282 -0.0514 0.0239 -0.0845 -0.0164 -0.1341 0.0144 -0.2529 -0.1145 18 FE1 3d0 -0.0135 0.0228 -0.0957 0.0032 -0.0190 0.0166 0.1826 -0.0184 0.3422 0.1653 19 FE1 3d0 0.1045 -1.0632 -0.3149 -0.3690 2.6031 -1.8241 -1.3457 0.2223 0.6599 -0.6610 20 FE1 3d1+ -0.0827 -0.0307 0.0055 0.0035 -0.0073 -0.0020 -0.0108 -0.0161 -0.0359 0.1683 21 FE1 3d1+ -0.0789 -0.0577 0.0014 0.0421 0.0161 0.0065 0.0541 0.0646 0.1476 -0.4776 22 FE1 3d1+ 0.9348 1.8375 -0.0428 -2.2806 0.1091 -0.1973 -0.1267 -0.4631 -0.2547 0.7177 23 FE1 3d2+ -0.0243 -0.0957 -0.0037 -0.0034 -0.0073 -0.0077 0.0007 0.0464 0.0126 -0.0013 24 FE1 3d2+ -0.0436 -0.1277 0.0035 -0.0032 -0.0420 0.0046 -0.0248 -0.0914 -0.0824 0.1184 25 FE1 3d2+ 1.0849 2.8621 0.0028 0.7951 0.7742 0.0875 0.0385 -0.3032 0.1364 -0.0021 26 FE1 4f0 0.0000 -0.0005 -0.0022 -0.0007 0.0014 0.0027 -0.0034 0.0004 -0.0037 -0.0018 27 FE1 4f1+ -0.0003 0.0009 -0.0002 -0.0032 0.0005 -0.0005 -0.0005 0.0009 -0.0001 0.0023 28 FE1 4f2+ 0.0002 0.0010 0.0001 0.0046 0.0010 0.0006 0.0003 0.0005 0.0004 -0.0001 29 FE1 4f3+ -0.0005 -0.0010 0.0009 -0.0004 0.0010 0.0038 0.0004 -0.0001 0.0010 0.0006 30 FE2 1s -0.0078 -0.0006 -0.0877 -0.0025 0.0260 -0.0107 0.0086 0.0017 0.0001 -0.0044 31 FE2 1s -0.0167 0.0019 -0.1857 -0.0072 0.0653 -0.0233 0.0657 0.0035 -0.0469 -0.0156 32 FE2 1s -0.0244 -0.0171 -0.2988 -0.0010 0.0516 -0.0387 -0.1798 0.0079 0.2072 0.0060 33 FE2 1s 0.0427 0.4537 2.2930 0.2447 -1.4198 0.3258 1.9049 -0.1859 -1.0778 0.3788 34 FE2 1s -0.3011 -3.6277 -0.2205 -2.1293 12.6597 -0.3146 -2.8020 0.3476 4.2416 -0.3496 35 FE2 1s 0.0001 -0.2001 0.0954 -0.1806 0.8450 0.2998 -0.1740 0.0434 -0.0159 -0.0512 36 FE2 2px 0.0139 -0.0058 -0.0012 0.0113 0.0022 0.0014 -0.0004 -0.0182 0.0012 -0.0021 37 FE2 2px 0.1035 -0.0435 -0.0093 0.0847 0.0163 0.0102 -0.0028 -0.1384 0.0088 -0.0158 38 FE2 2px 0.0529 -0.0129 -0.0032 0.0532 0.0092 0.0042 0.0033 0.0951 -0.0042 0.0099 39 FE2 2px -0.7395 0.0509 0.0687 -1.7990 -0.5015 -0.1483 -0.0627 -0.4613 -0.0982 0.2148 40 FE2 2px -1.0956 0.3938 0.0897 -0.6033 -0.0069 -0.0743 0.0452 0.6065 0.0326 -0.2178 41 FE2 2pz -0.0011 0.0035 -0.0118 0.0030 -0.0175 0.0043 -0.0226 0.0007 0.0062 -0.0023 42 FE2 2pz -0.0081 0.0259 -0.0880 0.0225 -0.1308 0.0322 -0.1713 0.0056 0.0475 -0.0178 43 FE2 2pz -0.0120 0.0082 -0.1365 0.0074 -0.0140 -0.0337 0.0912 -0.0040 0.0053 0.0176 44 FE2 2pz 0.1527 -0.0942 2.8944 -0.2893 0.8736 1.3037 0.3921 -0.0602 -0.0627 0.2669 45 FE2 2pz -0.0794 -0.9352 -0.0181 -0.5729 3.3241 0.2293 -0.2331 0.0753 0.2939 -0.1346 46 FE2 3d0 -0.0015 -0.0207 0.0751 -0.0175 0.1113 0.0875 -0.1152 0.0243 -0.3233 -0.1266 47 FE2 3d0 -0.0104 -0.0039 -0.0824 0.0064 -0.0547 -0.0065 0.2327 -0.0501 0.7291 0.2905 48 FE2 3d0 0.2862 0.9430 1.7820 0.2177 -2.8249 0.9208 0.5797 -0.0872 -2.2410 -0.1453 49 FE2 3d1+ 0.0224 -0.0469 0.0013 -0.0140 -0.0385 0.0051 -0.0050 -0.2045 -0.0137 -0.1839 50 FE2 3d1+ 0.0365 -0.0109 -0.0005 0.0412 -0.0113 0.0060 0.0232 0.6707 0.0087 0.4463 51 FE2 3d1+ -0.5815 1.5426 -0.0303 -1.6878 0.6299 -0.2570 -0.1030 -1.0694 -0.0312 -0.3262 52 FE2 3d2+ 0.0406 -0.0047 -0.0118 -0.0174 0.0665 -0.0140 -0.0143 -0.0517 0.0359 0.2564 53 FE2 3d2+ 0.0330 0.0192 0.0020 0.0118 -0.0618 0.0154 0.0329 0.2530 -0.0920 -0.5631 54 FE2 3d2+ -1.4861 -0.4420 0.2306 0.1616 -0.8307 0.1225 0.0266 -0.1146 0.1409 0.4286 55 FE2 4f0 -0.0004 -0.0004 -0.0008 0.0000 0.0016 -0.0051 0.0001 -0.0002 0.0052 0.0006 56 FE2 4f1+ 0.0005 -0.0016 0.0001 0.0023 0.0009 0.0000 0.0000 0.0021 0.0000 0.0009 57 FE2 4f2+ 0.0027 -0.0008 -0.0004 0.0012 -0.0001 0.0001 0.0000 0.0018 0.0001 -0.0009 58 FE2 4f3+ 0.0000 0.0005 -0.0021 0.0001 -0.0006 0.0002 0.0006 -0.0002 -0.0002 0.0000 59 H1 1s -0.0736 -0.0036 -0.0448 -0.0214 0.0322 -0.0085 0.0645 0.0791 0.0750 0.1394 60 H1 1s -1.2674 0.3186 -1.0227 -0.0496 0.3933 0.9767 -0.3270 -0.0657 -0.1024 -0.2567 61 H23 1s 0.0754 -0.0103 -0.0948 0.0012 -0.0172 0.0187 0.1458 -0.1004 0.2267 -0.0701 62 H23 1s 1.0580 -0.4127 -2.2705 -0.3039 0.1623 2.0788 -0.6763 0.1470 -0.2328 0.1044 63 O1 1s -0.0596 0.0267 0.0019 0.0453 0.0240 -0.0372 -0.0210 0.0133 -0.0136 0.0068 64 O1 1s 0.7638 -0.5349 0.1351 -0.6272 -0.2377 0.0304 -0.0146 0.1789 0.0173 0.1841 65 O1 2px 0.0937 -0.0431 0.1424 0.0098 -0.0075 -0.1964 0.0673 0.0531 0.0174 0.0737 66 O1 2px 0.2555 -0.0924 0.4373 0.1804 -0.0621 -0.5336 -0.0051 0.0541 -0.1035 0.0407 67 O1 2px 2.0430 -1.1950 1.0271 -0.5623 -0.8245 -0.9389 0.2806 0.0740 -0.1502 -0.0389 68 O1 2pz -0.0938 -0.0089 0.1133 -0.1490 -0.0083 0.0779 0.0378 0.0472 0.0085 -0.0440 69 O1 2pz -0.2702 -0.0162 0.2596 -0.4947 0.0207 0.1626 0.0512 0.0247 -0.0453 0.0237 70 O1 2pz -1.3256 -2.2050 -0.6559 -0.7354 2.2561 -0.7516 -0.9193 0.5544 1.7069 -0.3043 71 O1 3d0 0.0017 0.0098 0.0048 0.0038 -0.0018 0.0096 -0.0198 0.0003 -0.0363 -0.0274 72 O1 3d1+ -0.0009 0.0030 0.0100 -0.0071 0.0055 0.0114 0.0121 0.0246 0.0002 -0.0018 73 O1 3d2+ 0.0010 -0.0030 0.0024 -0.0094 0.0013 -0.0104 0.0193 0.0201 0.0254 0.0384 74 O23 1s 0.0614 -0.0295 -0.0147 -0.0361 0.0093 -0.0800 -0.0420 -0.0046 -0.0146 -0.0236 75 O23 1s -0.7582 0.5141 0.4504 0.5955 0.2725 0.1378 0.0072 -0.1782 0.2361 -0.0819 76 O23 2px 0.1181 0.0610 -0.1559 -0.0491 -0.0268 0.2041 -0.0525 -0.0675 0.0102 -0.2436 77 O23 2px 0.2321 0.2568 -0.4583 -0.0710 0.0145 0.5703 -0.0121 0.1307 -0.0035 0.3642 78 O23 2px 1.5899 0.0798 -1.1133 -0.3734 -0.6360 1.1644 -0.2128 -0.2442 0.3268 0.1473 79 O23 2py -0.0059 -0.0729 -0.2640 -0.0103 0.0083 0.3316 -0.1450 0.1163 -0.0803 0.1953 80 O23 2py -0.0006 -0.2321 -0.8058 0.0737 0.0771 0.9679 -0.0043 -0.0244 0.1113 -0.0325 81 O23 2py 1.1773 -1.5140 -2.2267 -0.7705 0.2940 1.6175 -0.4802 0.2604 0.0996 0.0483 82 O23 2pz 0.1179 -0.0210 0.2114 0.1193 0.0564 0.1963 0.0695 -0.0515 -0.0121 0.0524 83 O23 2pz 0.3413 -0.0641 0.4781 0.3833 0.2387 0.4491 0.0989 -0.0233 -0.1115 0.0494 84 O23 2pz 0.8916 -0.9001 -1.8464 -0.5667 7.5569 -1.6632 -2.0299 -0.2409 3.2218 -0.1634 85 O23 3d2- -0.0084 0.0001 0.0047 0.0149 0.0100 -0.0151 0.0336 -0.0132 0.0596 0.0243 86 O23 3d1- -0.0004 0.0166 -0.0155 -0.0074 -0.0137 -0.0211 -0.0141 0.0379 0.0125 -0.0148 87 O23 3d0 -0.0036 -0.0100 0.0065 -0.0039 0.0084 0.0133 -0.0422 0.0072 -0.0640 -0.0077 88 O23 3d1+ -0.0045 -0.0129 -0.0074 0.0131 -0.0213 -0.0086 -0.0110 -0.0112 -0.0100 -0.0121 89 O23 3d2+ -0.0164 0.0024 -0.0035 0.0112 0.0136 0.0060 -0.0229 0.0299 -0.0334 0.0609 90 N12 1s -0.0183 0.0108 -0.0046 0.0491 0.0114 -0.0152 0.0568 0.0129 0.0617 -0.0660 91 N12 2px -0.0465 -0.0954 -0.0116 0.0436 0.0479 -0.0739 -0.2279 0.0117 -0.1569 0.0331 92 N12 2px -0.5065 -1.6317 0.1488 -0.2259 0.1892 0.0957 0.1847 0.2548 0.4147 -0.5616 93 N12 2py 0.0246 0.0637 -0.0184 0.0361 0.0982 -0.1456 -0.4584 -0.0646 -0.3879 0.3526 94 N12 2py 0.8560 0.8243 0.2469 -0.1822 1.0372 0.1592 0.2076 0.0583 0.5855 -0.4532 95 N12 2pz -0.0633 -0.0143 -0.0269 0.0863 0.0013 -0.0761 -0.2405 -0.0762 -0.2155 0.2548 96 N12 2pz -0.2128 -0.3919 -0.1359 0.4945 -0.6632 0.4855 0.8111 0.1021 0.4942 -0.3155 97 N3 1s 0.0174 -0.0150 -0.0046 -0.0463 -0.0115 -0.0162 0.0089 -0.0199 -0.0135 0.0620 98 N3 2px 0.0049 0.0426 0.0104 0.0229 -0.0440 0.0685 0.1404 -0.0675 0.0105 0.1924 99 N3 2px 0.4416 0.5139 -0.1974 0.0791 -0.3369 -0.0183 0.1100 0.1137 -0.0078 -0.3492 100 N3 2pz 0.0444 0.0252 -0.0346 -0.0832 0.0550 -0.0725 -0.1157 0.1428 0.0550 -0.3520 101 N3 2pz -0.0251 0.7163 -0.0431 -0.2452 -0.1592 0.2300 0.3503 -0.3299 -0.0469 0.7145 102 N45 1s -0.0355 0.0293 0.0256 -0.0239 0.0158 -0.0075 0.0760 -0.0892 -0.0532 -0.0032 103 N45 2px 0.0091 0.0433 0.0793 -0.0382 -0.1323 0.0467 -0.3102 0.0109 0.1717 -0.0540 104 N45 2px 0.5796 0.3691 -0.2211 -0.2438 -0.2501 -0.1191 0.3843 -0.7262 -0.5812 -0.1795 105 N45 2py -0.0349 0.0356 0.1513 0.0427 -0.2611 0.1032 -0.5233 0.4899 0.3196 0.0646 106 N45 2py -0.2413 -0.2636 -0.1507 0.3036 -1.4320 0.0076 0.7377 -0.5518 -0.9599 0.0932 107 N45 2pz 0.0424 -0.0647 -0.0989 -0.0068 0.0242 -0.0359 0.2845 -0.3169 -0.2599 0.0073 108 N45 2pz -0.0237 0.0018 0.5750 0.3589 -0.9673 0.2527 -0.6242 0.6698 0.1034 -0.0194 109 N6 1s 0.0381 -0.0249 0.0093 0.0221 -0.0035 0.0013 0.0437 0.0835 -0.0333 0.0067 110 N6 2px -0.0500 -0.0090 -0.0785 -0.0248 0.0821 -0.0485 0.3405 0.4036 -0.2231 0.0533 111 N6 2px 0.0254 -0.5476 0.1278 -0.0733 0.3795 0.0506 -0.4621 -0.7509 0.5897 0.0590 112 N6 2pz -0.0417 0.0719 -0.0421 -0.0222 0.0377 -0.0214 0.1566 0.2971 -0.1309 -0.0341 113 N6 2pz 0.1786 0.3911 0.2467 -0.3097 -0.2287 0.0405 -0.3872 -0.6624 0.0638 -0.0635 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8353 0.8861 0.9952 1.0732 1.1577 1.1831 1.2051 1.2119 1.2490 1.2668 1 FE1 1s -0.0068 -0.0013 0.0017 -0.0018 0.0151 -0.0045 0.0005 -0.0371 -0.0012 0.0128 2 FE1 1s 0.0394 0.0363 0.0098 -0.0063 0.0428 -0.0079 0.0036 -0.0907 -0.0045 0.0287 3 FE1 1s -0.2656 -0.1804 -0.0208 0.0038 0.0266 -0.0206 -0.0096 -0.1020 0.0019 0.0481 4 FE1 1s 1.2614 1.1186 0.1142 -0.0012 -0.9286 -0.0381 0.0472 0.9883 0.1117 -0.1943 5 FE1 1s -2.1224 -3.2792 -0.2747 -0.0189 -2.2889 -0.5106 -0.3524 1.3289 0.3064 -0.8093 6 FE1 1s 0.1016 0.1038 -0.0050 -0.0011 0.1440 -0.1366 0.0346 -0.1943 -0.0082 -0.0506 7 FE1 2px 0.0061 -0.0136 -0.0003 0.0023 0.0003 0.0002 0.0052 -0.0011 0.0004 -0.0048 8 FE1 2px 0.0455 -0.1018 -0.0022 0.0174 0.0022 0.0019 0.0396 -0.0088 0.0035 -0.0364 9 FE1 2px -0.0131 0.0508 -0.0008 -0.0075 0.0045 -0.0151 -0.0234 0.0099 0.0101 0.0329 10 FE1 2px -0.1272 0.0904 0.2307 0.1199 -0.1494 0.4425 -0.2177 -0.1824 -0.0650 0.0431 11 FE1 2px -0.2172 0.4661 -0.1327 0.0867 0.0634 -0.2492 0.2401 0.1794 -0.1345 -0.1606 12 FE1 2pz 0.0138 0.0130 0.0018 -0.0004 0.0008 0.0043 0.0009 0.0032 -0.0028 -0.0025 13 FE1 2pz 0.1030 0.0972 0.0136 -0.0032 0.0061 0.0329 0.0071 0.0242 -0.0218 -0.0189 14 FE1 2pz 0.0302 -0.0115 -0.0046 0.0023 -0.0154 -0.0071 -0.0038 0.0448 0.0149 -0.0111 15 FE1 2pz -1.0176 -0.6991 -0.0774 -0.0096 0.7109 -0.1873 -0.0045 -1.2879 -0.0366 0.4147 16 FE1 2pz -0.3532 -0.0631 0.0075 0.0143 0.2177 0.2394 -0.0219 -0.1441 -0.1237 0.1048 17 FE1 3d0 0.2603 0.0816 0.0040 -0.0051 0.0499 -0.0756 0.0020 -0.3401 -0.0162 0.1020 18 FE1 3d0 -0.4046 -0.1377 -0.0064 0.0112 -0.2136 0.1504 -0.0064 0.8222 0.0439 -0.2501 19 FE1 3d0 1.5197 1.0349 0.1216 -0.0029 0.6103 0.4634 0.0234 -0.3689 -0.2991 0.0639 20 FE1 3d1+ 0.0176 -0.0032 0.2882 -0.1514 -0.0854 0.2318 -0.0447 -0.0591 -0.1543 -0.0296 21 FE1 3d1+ 0.0294 -0.1226 -0.5936 0.2819 0.2104 -0.5580 0.0679 0.1409 0.3678 0.1240 22 FE1 3d1+ -0.1104 0.5498 0.7167 -0.4483 0.0613 -0.0750 0.3304 0.1037 0.0778 0.4085 23 FE1 3d2+ 0.0398 -0.0932 0.3693 -0.2862 0.0886 -0.2071 0.0521 0.0632 0.1336 0.1355 24 FE1 3d2+ -0.1230 0.2690 -0.7685 0.6449 -0.2080 0.4777 -0.1000 -0.1379 -0.3338 -0.3897 25 FE1 3d2+ 0.2237 -0.1954 1.0580 -0.8510 0.1243 -0.1658 0.1913 0.0553 0.3459 0.9126 26 FE1 4f0 0.0039 0.0021 0.0002 0.0001 -0.0027 0.0009 0.0002 0.0061 0.0000 -0.0018 27 FE1 4f1+ 0.0007 -0.0006 0.0014 0.0016 0.0006 -0.0014 0.0004 0.0002 0.0006 0.0007 28 FE1 4f2+ 0.0006 -0.0014 0.0020 0.0005 -0.0012 0.0031 0.0013 -0.0009 -0.0027 -0.0025 29 FE1 4f3+ -0.0010 -0.0001 -0.0002 0.0001 0.0002 -0.0012 0.0002 -0.0028 0.0003 0.0017 30 FE2 1s 0.0153 0.0157 0.0030 0.0004 -0.0045 0.0147 0.0019 0.0516 0.0001 -0.0141 31 FE2 1s 0.0376 0.0315 0.0078 0.0011 -0.0131 0.0432 0.0049 0.1539 0.0052 -0.0329 32 FE2 1s 0.0489 0.0780 0.0075 0.0005 0.0019 0.0163 0.0050 0.0368 -0.0242 -0.0539 33 FE2 1s -1.0835 -0.8758 -0.1121 -0.0052 -0.7351 -0.6609 -0.0384 -0.5777 0.2867 0.3893 34 FE2 1s 2.0703 3.1299 0.2938 0.0136 1.8668 0.3761 0.3305 -1.6561 -0.4530 0.7327 35 FE2 1s -0.0981 -0.0677 -0.0002 0.0041 0.0840 0.2077 -0.0277 0.2662 0.0420 0.0855 36 FE2 2px 0.0025 -0.0062 0.0071 0.0034 -0.0013 0.0032 0.0058 -0.0006 -0.0029 -0.0066 37 FE2 2px 0.0188 -0.0474 0.0547 0.0261 -0.0098 0.0248 0.0450 -0.0048 -0.0225 -0.0511 38 FE2 2px -0.0150 0.0359 -0.0324 -0.0403 0.0064 -0.0144 -0.0365 0.0010 0.0242 0.0381 39 FE2 2px 0.0702 -0.0329 -0.0756 0.3469 -0.0455 0.1261 -0.0878 -0.0778 0.1535 0.1068 40 FE2 2px -0.1481 0.1680 -0.2468 -0.2429 0.0503 -0.1943 -0.1741 0.1286 -0.4452 -0.0526 41 FE2 2pz 0.0083 0.0044 0.0003 0.0000 -0.0036 -0.0004 -0.0003 0.0021 0.0003 -0.0006 42 FE2 2pz 0.0633 0.0338 0.0022 -0.0003 -0.0282 -0.0029 -0.0024 0.0157 0.0026 -0.0044 43 FE2 2pz -0.0444 -0.0135 -0.0001 0.0011 -0.0031 0.0169 0.0034 0.0654 -0.0040 -0.0302 44 FE2 2pz -0.6776 -0.3801 -0.0461 -0.0082 0.0787 -0.5211 0.0095 -1.3913 0.0625 0.5645 45 FE2 2pz 0.3671 0.5144 0.0410 0.0028 0.3983 0.2443 0.0332 0.0724 0.1080 0.3868 46 FE2 3d0 0.2156 0.0585 0.0089 0.0007 -0.1516 0.0135 0.0003 0.1892 -0.0026 -0.0771 47 FE2 3d0 -0.4964 -0.1250 -0.0210 -0.0025 0.3760 -0.0828 0.0025 -0.6165 0.0046 0.2469 48 FE2 3d0 -0.4202 -1.0797 -0.1019 -0.0111 -0.3676 -0.2717 -0.0772 -0.2639 -0.0562 -0.3145 49 FE2 3d1+ -0.1418 0.1580 -0.1449 -0.3773 -0.0323 0.0922 0.0032 -0.0376 0.0278 0.0585 50 FE2 3d1+ 0.2927 -0.3247 0.2996 0.8996 0.0708 -0.2154 -0.0336 0.0951 -0.1052 -0.1621 51 FE2 3d1+ -0.3676 0.6456 0.1534 -0.3552 -0.0121 0.1309 0.5942 -0.0285 0.2479 0.4495 52 FE2 3d2+ 0.2442 -0.2448 -0.2477 -0.1968 -0.0072 0.0060 -0.0907 -0.0135 0.0200 0.0067 53 FE2 3d2+ -0.5981 0.6484 0.5700 0.4618 0.0195 -0.0218 0.2283 0.0461 -0.0894 -0.0304 54 FE2 3d2+ 0.8189 -1.2910 -0.4800 -0.1281 -0.0225 -0.0460 -0.8627 -0.0716 -0.0974 -0.1196 55 FE2 4f0 -0.0005 0.0013 0.0004 0.0005 -0.0024 0.0017 0.0005 0.0080 0.0002 -0.0028 56 FE2 4f1+ -0.0003 0.0008 0.0014 -0.0032 -0.0003 0.0006 0.0014 0.0001 -0.0026 0.0019 57 FE2 4f2+ -0.0007 0.0014 -0.0012 -0.0017 0.0009 -0.0025 -0.0026 0.0008 -0.0008 0.0011 58 FE2 4f3+ -0.0003 0.0000 0.0001 -0.0001 -0.0014 0.0009 0.0004 0.0040 0.0009 -0.0010 59 H1 1s -0.0391 0.1572 0.1168 0.1657 -0.7891 0.2253 -0.3496 -0.3414 0.4606 0.5151 60 H1 1s -0.0731 0.0165 -0.4405 -0.4567 1.5926 -0.7322 0.7667 0.7257 -0.9305 -1.1307 61 H23 1s 0.0136 -0.0758 -0.0739 -0.1733 -1.1366 -1.0058 0.3548 0.1634 -0.3225 -0.3451 62 H23 1s 0.1179 -0.1395 0.3907 0.4675 2.0110 2.2683 -0.7588 -0.6131 0.4769 0.7030 63 O1 1s -0.0002 0.0136 0.0515 0.1125 -0.0260 0.0695 -0.0215 -0.0361 0.0001 0.0211 64 O1 1s -0.1655 0.0816 0.0133 0.0622 -0.1913 -0.0196 -0.0613 -0.1082 0.2161 0.1189 65 O1 2px 0.0114 -0.0053 0.0780 0.0476 0.2628 -0.0375 0.0531 0.1274 -0.2053 -0.1373 66 O1 2px 0.0608 0.0513 0.1111 0.2485 -0.3229 0.2937 -0.0551 -0.1686 0.0244 0.0064 67 O1 2px 0.1235 -0.0697 0.3632 0.5572 -0.9840 0.6664 -0.4562 -0.6104 0.6524 0.6236 68 O1 2pz 0.0052 -0.0052 0.1221 0.0880 -0.0041 -0.0427 0.0592 0.1114 0.0381 -0.1114 69 O1 2pz -0.1317 -0.1567 -0.0127 0.1084 0.1452 -0.2249 -0.0188 -0.1374 0.0492 0.2882 70 O1 2pz 1.3633 0.6904 -0.4993 0.2067 0.5157 0.2995 -0.3179 -0.4543 -0.1556 -0.4606 71 O1 3d0 0.0026 0.0147 -0.0212 0.0264 0.0472 -0.0254 0.0248 0.0062 -0.0492 -0.0508 72 O1 3d1+ -0.0157 -0.0211 0.0295 0.0509 0.0291 -0.0573 0.0155 -0.0128 0.0284 0.0237 73 O1 3d2+ -0.0143 0.0200 0.0318 0.0380 -0.1093 0.0355 -0.0595 -0.0433 0.0561 0.0704 74 O23 1s 0.0150 -0.0068 -0.0535 -0.1096 0.0250 -0.0870 0.0194 0.0226 0.0198 0.0148 75 O23 1s -0.1939 -0.2505 -0.0190 -0.0573 -0.3596 -0.2179 0.0521 -0.0370 -0.1998 -0.0537 76 O23 2px -0.0508 0.0064 -0.1098 0.1232 -0.1808 -0.2199 -0.0381 0.0123 0.0325 0.0572 77 O23 2px -0.0514 0.0291 0.1555 -0.0077 0.1142 0.2772 -0.0082 -0.0389 -0.1631 -0.1547 78 O23 2px 0.6857 -1.3249 0.7499 -0.0992 0.4982 0.9644 -0.5165 -0.3951 0.5911 0.9511 79 O23 2py 0.0702 -0.0372 0.1610 -0.0169 -0.3426 -0.2851 0.0686 0.0148 -0.1366 -0.0516 80 O23 2py -0.2181 -0.0565 0.0339 0.2921 0.1692 0.5261 -0.0320 -0.1295 -0.0783 -0.0913 81 O23 2py -0.5481 0.6895 -0.0391 0.7113 0.9816 1.1733 -0.2011 -0.1955 0.2894 0.0845 82 O23 2pz 0.0310 0.0356 -0.1104 -0.0916 -0.0828 0.0842 -0.0589 0.1829 -0.0516 -0.1124 83 O23 2pz -0.3477 -0.2287 -0.0336 -0.1040 0.0612 0.1671 -0.0153 -0.5081 -0.0015 0.2056 84 O23 2pz 1.9606 3.4166 0.8773 -0.1991 1.3108 0.1502 0.7286 -0.4674 -0.3342 0.7124 85 O23 3d2- -0.0012 -0.0326 0.0170 -0.0504 -0.1332 -0.1240 0.0477 0.0296 -0.0402 -0.0405 86 O23 3d1- 0.0487 -0.0082 -0.0064 0.0665 -0.0048 -0.0226 0.0088 0.0588 0.0166 -0.0233 87 O23 3d0 0.0463 -0.0137 0.0180 -0.0256 0.0657 0.0555 -0.0255 -0.0593 0.0349 0.0557 88 O23 3d1+ -0.0071 0.0333 0.0788 -0.0147 0.0016 -0.0239 0.0116 0.0429 0.0153 0.0005 89 O23 3d2+ 0.0465 -0.0288 0.0825 -0.0106 0.0798 0.0643 -0.0400 -0.0100 0.0075 0.0328 90 N12 1s 0.0851 0.0064 0.0092 -0.0061 0.0039 0.0134 -0.0027 0.0008 0.0010 0.0065 91 N12 2px -0.2611 -0.1201 -0.1428 0.1228 0.0814 -0.2555 -0.2101 -0.0165 0.1472 0.2612 92 N12 2px 0.4573 0.0673 -0.1987 0.1437 0.1756 0.0808 0.0930 -0.0934 -0.1581 -0.3267 93 N12 2py -0.5233 -0.0897 0.0509 -0.0811 0.0031 -0.0979 0.2318 -0.1460 -0.0652 -0.2037 94 N12 2py 0.7827 0.3468 0.3594 -0.2165 0.3462 0.1352 -0.0601 -0.1498 0.1627 0.5196 95 N12 2pz -0.3159 -0.0443 -0.1025 0.0471 -0.1021 -0.0635 -0.0840 0.2741 0.0972 0.0588 96 N12 2pz 0.5006 0.0768 -0.0341 0.0248 -0.0351 -0.0859 -0.0149 -0.1285 0.0757 -0.0718 97 N3 1s 0.0104 0.0778 -0.0032 0.0055 0.0089 -0.0155 0.0082 0.0115 0.0040 -0.0049 98 N3 2px 0.0716 0.2915 0.0806 -0.0384 -0.1063 0.1938 0.0656 0.0526 -0.2473 -0.2641 99 N3 2px -0.1716 -0.4403 0.0954 -0.0954 -0.0566 -0.2553 -0.0190 0.1102 0.3459 0.3091 100 N3 2pz -0.1067 -0.4729 0.0683 -0.0310 -0.1939 0.3403 -0.0501 -0.0854 -0.2383 -0.1559 101 N3 2pz 0.1118 0.8587 0.0729 -0.0412 0.1329 -0.4080 0.1982 0.1855 0.2035 0.1444 102 N45 1s -0.0081 -0.0495 0.0130 0.0162 -0.0029 0.0021 0.0024 -0.0061 0.0183 0.0071 103 N45 2px 0.0006 0.1674 -0.0064 -0.0592 0.0631 -0.1811 -0.7570 0.3841 -0.7375 0.4937 104 N45 2px -0.2621 -0.0320 0.0767 -0.0255 -0.1136 0.2125 0.8621 -0.1887 0.7951 -0.4565 105 N45 2py 0.1016 0.1524 -0.2344 -0.2004 -0.0799 0.3394 0.6388 0.2900 0.2427 0.2383 106 N45 2py 0.0687 -0.9172 -0.0849 0.1031 -0.0935 -0.1408 -0.7617 -0.0723 -0.0964 -0.3429 107 N45 2pz 0.0137 -0.2344 0.0501 0.2181 -0.0402 0.3030 0.3460 0.6230 -0.0150 0.6764 108 N45 2pz 0.1462 0.0618 -0.0848 -0.0718 0.0807 -0.3460 -0.3623 -0.6303 -0.2467 -0.8676 109 N6 1s -0.0244 0.0093 -0.0167 -0.0162 -0.0001 -0.0048 -0.0076 0.0031 -0.0102 0.0023 110 N6 2px -0.1210 0.0240 -0.2298 -0.1999 -0.0229 -0.0434 0.2064 -0.1553 -0.3417 0.2631 111 N6 2px 0.3172 -0.0388 0.0458 0.0778 0.0447 0.1064 -0.1799 -0.0759 0.3971 -0.1818 112 N6 2pz -0.0892 0.0539 -0.0614 -0.2270 0.0284 0.0605 -0.4223 0.2537 0.3798 -0.2807 113 N6 2pz 0.1089 0.0231 0.0984 0.0720 -0.0116 -0.0071 0.4354 -0.3278 -0.2209 0.2658 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.3047 1.3200 1.3304 1.3979 1.4163 1.4381 1.4669 1.6466 2.1497 1 FE1 1s -0.0411 -0.0048 0.0003 -0.0009 -0.0067 0.0021 -0.0074 0.0015 0.0201 -0.0337 2 FE1 1s -0.1052 -0.0080 -0.0103 0.0212 -0.0253 0.0062 -0.0464 0.0074 -0.0033 -0.1392 3 FE1 1s -0.0949 -0.0316 0.0537 -0.1169 0.0232 0.0020 0.1349 -0.0159 0.3429 0.1389 4 FE1 1s 0.3787 0.1675 -0.2996 0.6368 -0.0226 -0.0092 -0.6601 0.0744 -2.3800 -0.4981 5 FE1 1s 2.6594 0.3898 0.0874 0.0423 0.6423 -0.2461 4.0754 -0.6219 1.3795 -4.4006 6 FE1 1s 0.2396 0.0649 -0.1248 0.2363 0.0625 -0.0288 0.1500 -0.0164 0.1072 -0.4283 7 FE1 2px 0.0009 -0.0024 -0.0105 -0.0020 0.0203 0.0324 -0.0011 0.0153 0.0004 -0.0011 8 FE1 2px 0.0066 -0.0185 -0.0806 -0.0153 0.1561 0.2496 -0.0083 0.1170 0.0033 -0.0088 9 FE1 2px -0.0038 0.0414 0.0931 0.0145 -0.1255 -0.2126 0.0101 -0.0645 -0.0030 0.0109 10 FE1 2px 0.0766 -0.2815 -0.5183 -0.0454 0.3416 0.7903 -0.1436 -0.9154 0.0177 -0.0272 11 FE1 2px -0.1323 -0.4147 0.2220 0.0916 -0.1692 0.1313 0.0265 0.2386 -0.0227 0.0031 12 FE1 2pz -0.0008 -0.0008 0.0019 -0.0039 -0.0034 0.0016 0.0133 -0.0006 0.0192 -0.0127 13 FE1 2pz -0.0065 -0.0065 0.0149 -0.0302 -0.0257 0.0122 0.1022 -0.0050 0.1493 -0.1008 14 FE1 2pz 0.0699 0.0156 -0.0191 0.0402 0.0268 -0.0118 -0.0480 -0.0002 -0.2135 0.0873 15 FE1 2pz -0.9891 -0.1863 0.1577 -0.3823 0.0045 0.0257 0.3555 -0.0307 1.5650 0.8663 16 FE1 2pz -0.4882 -0.1731 0.2956 -0.5799 -0.1842 0.0711 -0.7729 0.0973 -0.2835 1.3064 17 FE1 3d0 -0.2954 -0.0489 0.0344 -0.0733 -0.0401 0.0112 -0.1932 0.0241 0.0829 0.0398 18 FE1 3d0 0.7231 0.1212 -0.0774 0.1700 0.0980 -0.0272 0.5197 -0.0659 -0.1675 -0.2155 19 FE1 3d0 -0.6861 -0.2417 0.3775 -0.7394 -0.2654 0.1233 -0.7139 0.1134 -1.4623 0.0932 20 FE1 3d1+ 0.0060 -0.2299 -0.1412 -0.0020 0.2510 -0.0996 -0.0271 0.0606 0.0041 -0.0007 21 FE1 3d1+ -0.0043 0.6218 0.4851 0.0606 -0.6538 -0.1245 0.0800 -0.1291 -0.0088 0.0038 22 FE1 3d1+ 0.2179 -0.5604 0.2970 -0.0709 0.2793 -0.3062 -0.0319 0.6415 -0.0145 0.0207 23 FE1 3d2+ 0.0612 0.0612 0.0126 -0.0640 -0.1597 0.0654 0.0173 0.0293 -0.0038 0.0004 24 FE1 3d2+ -0.1652 -0.2259 -0.0865 0.1438 0.4454 0.1020 -0.0559 -0.1116 0.0090 -0.0020 25 FE1 3d2+ 0.4616 -0.5200 0.5408 0.1290 -0.1982 -0.1257 -0.0679 -0.4867 -0.0002 -0.0004 26 FE1 4f0 0.0049 0.0002 0.0000 -0.0004 0.0008 0.0003 0.0119 -0.0010 0.0089 -0.0095 27 FE1 4f1+ -0.0003 0.0004 0.0040 0.0028 -0.0070 -0.0084 0.0001 -0.0087 0.0001 0.0003 28 FE1 4f2+ -0.0009 -0.0010 0.0021 0.0023 0.0080 0.0117 -0.0015 -0.0039 0.0004 -0.0002 29 FE1 4f3+ -0.0041 -0.0001 0.0001 -0.0013 0.0016 0.0000 0.0088 -0.0009 0.0073 -0.0053 30 FE2 1s 0.0361 0.0072 -0.0079 0.0164 -0.0046 0.0001 -0.0172 0.0036 0.0318 -0.1969 31 FE2 1s 0.0899 0.0203 -0.0250 0.0501 -0.0084 0.0004 -0.0336 0.0092 0.0715 -0.7858 32 FE2 1s 0.1103 0.0109 0.0008 0.0073 -0.0311 0.0003 -0.1090 0.0127 0.1534 0.6494 33 FE2 1s -0.6448 -0.0043 -0.1477 0.2471 0.3117 -0.0619 0.7375 -0.1199 -0.7947 -0.2395 34 FE2 1s -2.5352 -0.4674 0.1439 -0.4750 -0.7175 0.2655 -4.0219 0.6149 -1.1821 4.9827 35 FE2 1s -0.2904 -0.0511 0.0702 -0.1422 -0.0454 0.0243 -0.1832 0.0226 0.0369 0.3248 36 FE2 2px -0.0024 0.0022 -0.0085 -0.0034 0.0187 0.0354 -0.0008 0.0173 0.0008 0.0040 37 FE2 2px -0.0184 0.0171 -0.0658 -0.0262 0.1456 0.2762 -0.0059 0.1358 0.0060 0.0323 38 FE2 2px 0.0149 -0.0310 0.0740 0.0361 -0.1357 -0.2590 -0.0011 -0.1989 -0.0056 -0.0401 39 FE2 2px 0.0982 0.1813 -0.0586 -0.0964 0.0421 0.0045 0.1235 1.2307 -0.0102 0.0354 40 FE2 2px -0.1331 0.0552 0.0680 0.0821 0.1950 0.1117 -0.0310 -0.0649 0.0060 0.0175 41 FE2 2pz 0.0021 0.0002 0.0007 -0.0014 0.0033 -0.0003 0.0221 -0.0030 -0.0192 0.1261 42 FE2 2pz 0.0160 0.0012 0.0054 -0.0113 0.0260 -0.0021 0.1732 -0.0234 -0.1512 1.0148 43 FE2 2pz 0.0699 0.0117 -0.0126 0.0289 -0.0274 0.0006 -0.1590 0.0227 0.2381 -1.2912 44 FE2 2pz -1.2132 -0.1742 0.0519 -0.1964 0.1458 0.0019 0.2775 -0.0393 -0.6680 1.7072 45 FE2 2pz -1.0984 -0.1227 -0.0308 -0.0076 -0.1031 0.0607 -0.8398 0.1263 -0.1374 1.2683 46 FE2 3d0 0.2004 0.0259 -0.0066 0.0174 0.0146 -0.0042 0.1493 -0.0164 0.0584 -0.0314 47 FE2 3d0 -0.6437 -0.0879 0.0269 -0.0712 -0.0401 0.0154 -0.4258 0.0482 -0.1184 0.1352 48 FE2 3d0 1.0479 0.1143 0.0618 -0.0474 0.1084 -0.0870 0.6938 -0.1251 -0.4660 -0.0311 49 FE2 3d1+ 0.0331 -0.0223 0.0608 0.0360 0.0000 -0.0435 -0.0053 -0.0459 -0.0002 -0.0005 50 FE2 3d1+ -0.0915 0.1017 -0.2321 -0.1357 0.0816 0.2686 0.0291 0.3673 0.0003 0.0021 51 FE2 3d1+ 0.2038 -0.2323 0.0806 -0.1480 0.0588 -0.2960 -0.0079 0.6552 -0.0267 0.0304 52 FE2 3d2+ 0.0169 0.0199 -0.0421 -0.0038 -0.0583 0.0101 0.0080 -0.0553 0.0008 -0.0037 53 FE2 3d2+ -0.0562 -0.0418 0.0841 -0.0148 0.2336 0.0671 -0.0204 0.3027 -0.0037 0.0120 54 FE2 3d2+ -0.0500 0.5510 0.2618 0.3196 -0.4570 -0.2404 0.1605 -0.0340 0.0274 -0.0131 55 FE2 4f0 0.0077 0.0008 0.0002 -0.0002 0.0023 -0.0003 0.0158 -0.0018 -0.0093 -0.0024 56 FE2 4f1+ 0.0000 -0.0021 0.0040 0.0024 -0.0022 -0.0120 -0.0008 -0.0089 0.0000 0.0001 57 FE2 4f2+ 0.0007 -0.0024 -0.0049 -0.0021 -0.0054 -0.0054 -0.0012 -0.0172 0.0000 -0.0008 58 FE2 4f3+ 0.0018 0.0005 -0.0012 0.0026 -0.0016 -0.0002 -0.0106 0.0012 0.0072 -0.0074 59 H1 1s 0.1418 0.2606 0.0903 0.0655 -0.2514 -0.1276 0.0076 -0.1454 0.3076 0.0225 60 H1 1s -0.3980 -0.4812 0.3533 -0.1914 0.0573 -0.7637 -0.0513 -0.1004 1.0120 0.1329 61 H23 1s -0.4732 -0.2834 -0.1268 -0.0110 0.2792 0.1229 -0.0618 0.1560 0.6093 0.0441 62 H23 1s 1.0517 0.4226 -0.0468 -0.3923 -0.3993 0.8384 0.0549 0.1397 2.0408 0.2240 63 O1 1s -0.0099 -0.0106 -0.1245 -0.0357 0.0634 0.0375 -0.0502 0.0083 -0.3000 -0.2280 64 O1 1s 0.0212 0.1758 0.0050 -0.1053 -0.0189 0.1949 -0.0536 0.0901 -0.2111 -0.4245 65 O1 2px -0.0283 -0.1450 0.1525 0.0187 -0.1416 -0.6816 0.0043 -0.2434 0.5264 0.0572 66 O1 2px -0.0024 -0.0352 -0.5967 -0.0410 0.6305 1.3161 -0.0307 0.5684 -1.6304 -0.0757 67 O1 2px 0.3928 0.3794 -0.2884 -0.0574 -0.0662 0.1629 0.0338 -0.0349 -0.7579 -0.0666 68 O1 2pz 0.1652 -0.1170 -0.1363 0.1424 -0.1257 0.3130 -0.5922 -0.6754 0.0015 0.0609 69 O1 2pz -0.3888 0.3902 0.3409 -0.3463 0.0276 -0.5184 1.0482 1.3231 0.0098 -0.0465 70 O1 2pz -0.6145 -0.0102 -0.2555 0.3252 -0.4241 0.3191 -1.2938 -0.2670 -0.4310 0.6918 71 O1 3d0 -0.0379 -0.0295 0.0109 -0.0062 0.0455 0.0347 -0.0246 0.0333 -0.0115 -0.2421 72 O1 3d1+ -0.0259 0.0357 0.0209 -0.0210 -0.0336 -0.0051 0.0633 0.1144 -0.0032 -0.1196 73 O1 3d2+ 0.0218 0.0249 0.0280 0.0174 -0.0308 -0.0618 0.0034 -0.0313 0.0594 -0.1129 74 O23 1s -0.0557 0.0087 0.1112 0.0696 -0.0313 -0.0417 -0.0734 0.0006 -0.5912 -0.4379 75 O23 1s -0.1681 -0.2144 0.0513 0.0079 0.0384 -0.1908 -0.1267 -0.0727 -0.3991 -0.8107 76 O23 2px -0.0470 -0.1353 -0.9557 -0.4162 -0.2970 -0.6161 0.0030 -0.1012 -0.5335 -0.0528 77 O23 2px 0.0108 0.0374 1.3949 0.5697 0.5803 0.9870 -0.0324 0.1940 1.6475 0.0655 78 O23 2px 0.6475 0.4010 -0.3754 -0.0501 -0.7963 -0.4976 0.1088 -0.4039 0.7858 0.0176 79 O23 2py -0.2112 -0.0750 0.6459 0.4249 0.1310 -0.4610 -0.0481 -0.2405 -0.9024 -0.0918 80 O23 2py 0.1972 -0.1323 -1.2891 -0.7968 0.0995 1.0173 0.0325 0.5978 2.8142 0.1152 81 O23 2py 0.1804 0.2072 -0.1180 -0.0674 0.2364 0.5078 -0.0472 0.2279 1.3232 0.0869 82 O23 2pz 0.3077 0.2398 -0.0146 0.2463 -0.1226 -0.3313 -0.9643 0.8480 -0.0089 0.1260 83 O23 2pz -0.7357 -0.6534 -0.0129 -0.4515 0.3890 0.5595 1.6139 -1.6270 0.0589 -0.1273 84 O23 2pz -0.7706 -0.1971 0.0475 -0.0478 -0.2940 -0.0954 -2.7711 0.8991 -0.9257 1.3914 85 O23 3d2- -0.0490 -0.0455 -0.0847 -0.0376 0.0304 0.0466 -0.0014 0.0456 0.0978 -0.1825 86 O23 3d1- 0.0470 0.0545 0.0193 0.0117 -0.0505 -0.0101 -0.0626 0.1293 -0.0039 0.2015 87 O23 3d0 0.0113 0.0193 0.0033 -0.0224 -0.0554 -0.0318 -0.0357 -0.0257 -0.0242 -0.4733 88 O23 3d1+ 0.0349 0.0061 -0.0045 -0.0105 -0.0475 0.0081 -0.0372 0.0347 -0.0023 0.0912 89 O23 3d2+ 0.0355 -0.0233 -0.0816 -0.0419 -0.0145 -0.0439 -0.0006 0.0134 -0.0576 0.1219 90 N12 1s 0.0068 0.0146 0.0036 0.0175 0.0094 -0.0119 0.0054 -0.0106 -0.0145 0.0001 91 N12 2px 0.1881 -0.9403 -0.0244 0.5168 -0.3925 0.1520 0.1118 0.2761 0.0705 0.0039 92 N12 2px -0.4008 1.1152 -0.0883 -0.5601 0.3121 -0.2512 -0.1289 -0.0549 -0.2373 0.0695 93 N12 2py -0.1833 0.6477 -0.3416 0.3542 -0.1048 0.0090 0.0523 -0.0863 0.1365 0.0034 94 N12 2py 0.0417 -0.5963 0.5350 -0.2914 0.0094 0.0512 -0.1866 -0.1849 -0.4288 0.1289 95 N12 2pz 0.0720 -0.1623 0.4633 -1.0046 0.0482 0.0457 -0.2854 -0.0220 -0.0303 0.0143 96 N12 2pz 0.1192 0.4246 -0.7397 1.2485 -0.1002 -0.0045 0.1163 -0.1533 0.3025 0.0415 97 N3 1s 0.0002 -0.0100 -0.0148 0.0006 0.0021 0.0097 0.0040 0.0090 -0.0064 0.0001 98 N3 2px -0.1714 -0.0415 0.0680 -0.0942 -0.6731 0.2062 0.1179 0.0837 -0.1122 -0.0042 99 N3 2px 0.3319 0.2304 0.0802 0.1117 0.4486 -0.1992 -0.0376 -0.2394 0.2712 -0.0718 100 N3 2pz -0.0922 -0.0285 0.1040 -0.0442 -0.2264 0.0167 -0.0185 0.0243 -0.0061 0.0032 101 N3 2pz 0.1589 -0.1042 -0.0982 0.3076 0.3221 -0.0983 -0.0523 0.1766 0.1386 0.0346 102 N45 1s -0.0115 0.0016 0.0101 0.0057 -0.0052 -0.0108 0.0059 -0.0008 -0.0066 -0.0055 103 N45 2px -0.1483 0.2442 -0.0668 0.0666 0.0175 0.1461 -0.0202 -0.0770 0.0491 -0.0651 104 N45 2px 0.3549 -0.4515 -0.0460 -0.1273 0.0531 -0.1826 0.0509 -0.0872 -0.1050 -0.1452 105 N45 2py -0.1958 -0.1391 -0.0784 0.0227 -0.0028 -0.0276 -0.0279 0.0251 0.0758 -0.1126 106 N45 2py 0.4799 0.3865 0.2243 0.1553 -0.1190 -0.1024 0.2368 -0.0028 -0.1426 -0.2560 107 N45 2pz -0.5405 0.0067 -0.0542 0.1410 -0.0147 0.0040 -0.0700 0.0058 0.0173 0.0940 108 N45 2pz 0.8629 0.0727 0.0945 -0.0653 -0.0037 0.0748 -0.1366 -0.1590 -0.2267 -0.0503 109 N6 1s -0.0111 -0.0020 -0.0102 -0.0038 0.0083 0.0098 0.0005 -0.0009 -0.0029 -0.0019 110 N6 2px 0.2289 0.0085 -0.0316 -0.0582 -0.0056 0.0406 -0.0025 -0.0267 -0.0487 0.0695 111 N6 2px -0.3337 0.0108 0.1196 0.0882 -0.1053 -0.1271 -0.0552 0.0187 0.0949 0.1322 112 N6 2pz -0.4251 -0.0315 -0.0662 0.0588 0.0574 0.0010 -0.0266 0.0006 0.0137 0.0468 113 N6 2pz 0.6849 0.0155 0.0369 -0.1174 -0.1254 -0.1055 -0.0649 0.1835 -0.1317 -0.0169 Orbital 81 82 83 Energy 2.1946 2.2251 2.2454 1 FE1 1s 0.0008 -0.0805 -0.0041 2 FE1 1s 0.0033 -0.2640 -0.0142 3 FE1 1s -0.0032 0.0289 0.0045 4 FE1 1s 0.0021 1.1934 0.0360 5 FE1 1s 0.1943 3.0917 0.1111 6 FE1 1s 0.0142 0.3304 0.0112 7 FE1 2px -0.0452 0.0006 -0.0156 8 FE1 2px -0.3584 0.0049 -0.1236 9 FE1 2px 0.4403 -0.0062 0.1493 10 FE1 2px -0.9979 -0.0094 0.2330 11 FE1 2px -0.2800 0.0008 0.0451 12 FE1 2pz 0.0011 -0.1052 -0.0041 13 FE1 2pz 0.0088 -0.8341 -0.0326 14 FE1 2pz -0.0091 1.0318 0.0405 15 FE1 2pz -0.0165 -1.9340 -0.0716 16 FE1 2pz -0.0463 -0.9778 -0.0337 17 FE1 3d0 -0.0022 0.0191 0.0004 18 FE1 3d0 0.0101 0.0137 0.0010 19 FE1 3d0 -0.0213 0.5529 0.0197 20 FE1 3d1+ -0.0575 0.0009 -0.0353 21 FE1 3d1+ 0.2513 0.0015 0.0182 22 FE1 3d1+ 0.2242 0.0068 -0.2912 23 FE1 3d2+ 0.0238 -0.0011 0.0011 24 FE1 3d2+ -0.1115 0.0016 0.0488 25 FE1 3d2+ -0.1778 -0.0052 0.0984 26 FE1 4f0 0.0004 -0.0087 -0.0005 27 FE1 4f1+ 0.0092 0.0000 -0.0067 28 FE1 4f2+ -0.0101 -0.0004 0.0094 29 FE1 4f3+ 0.0002 -0.0191 -0.0007 30 FE2 1s 0.0047 0.0690 0.0005 31 FE2 1s 0.0191 0.2674 0.0016 32 FE2 1s -0.0176 -0.1821 0.0002 33 FE2 1s 0.0204 -0.4340 -0.0231 34 FE2 1s -0.2043 -3.1829 -0.1038 35 FE2 1s -0.0131 -0.3805 -0.0140 36 FE2 2px 0.1238 0.0026 -0.0430 37 FE2 2px 0.9990 0.0211 -0.3471 38 FE2 2px -1.2557 -0.0260 0.4237 39 FE2 2px 1.2917 0.0154 -0.2094 40 FE2 2px 0.4035 0.0042 -0.0432 41 FE2 2pz -0.0038 -0.0415 -0.0008 42 FE2 2pz -0.0306 -0.3348 -0.0068 43 FE2 2pz 0.0386 0.4506 0.0092 44 FE2 2pz -0.0389 -1.5153 -0.0457 45 FE2 2pz -0.0526 -1.1157 -0.0388 46 FE2 3d0 0.0016 0.0227 0.0007 47 FE2 3d0 -0.0072 -0.1460 -0.0052 48 FE2 3d0 0.0436 -0.5164 -0.0116 49 FE2 3d1+ -0.0070 -0.0002 0.0140 50 FE2 3d1+ 0.0242 -0.0016 0.0166 51 FE2 3d1+ 0.4279 -0.0023 0.0301 52 FE2 3d2+ -0.0392 -0.0002 -0.0012 53 FE2 3d2+ 0.0901 -0.0012 0.0375 54 FE2 3d2+ 0.5104 0.0079 0.0139 55 FE2 4f0 0.0000 0.0079 0.0006 56 FE2 4f1+ -0.0046 0.0001 -0.0078 57 FE2 4f2+ -0.0100 0.0004 -0.0096 58 FE2 4f3+ -0.0001 0.0009 0.0000 59 H1 1s 0.0740 0.0506 -0.0455 60 H1 1s 0.2812 -0.0326 0.1253 61 H23 1s -0.0840 0.0929 0.0460 62 H23 1s -0.2990 -0.0743 -0.1223 63 O1 1s -0.2868 -0.1384 -0.6557 64 O1 1s -0.5202 -0.2717 -0.9177 65 O1 2px 0.1149 0.0224 -0.1144 66 O1 2px -0.3342 0.0018 0.2094 67 O1 2px -0.2591 0.1198 -0.0895 68 O1 2pz -0.0083 -0.0058 0.0077 69 O1 2pz 0.2765 -0.0823 -0.0562 70 O1 2pz 0.6638 -0.0901 -0.0489 71 O1 3d0 -0.0235 -0.2642 0.4639 72 O1 3d1+ -0.2109 0.2834 -0.0408 73 O1 3d2+ 0.0529 -0.1725 0.3029 74 O23 1s 0.3047 -0.3206 0.6258 75 O23 1s 0.5536 -0.5935 0.8610 76 O23 2px 0.0802 -0.0149 -0.0362 77 O23 2px -0.2162 -0.0157 0.0065 78 O23 2px -0.1191 -0.1349 0.1028 79 O23 2py 0.0999 -0.0228 -0.1117 80 O23 2py -0.2945 -0.0377 0.2251 81 O23 2py -0.2472 -0.2150 -0.1696 82 O23 2pz 0.0023 -0.0133 -0.0079 83 O23 2pz -0.2696 -0.1671 0.0461 84 O23 2pz -0.7989 -0.2069 0.0363 85 O23 3d2- 0.1470 -0.2766 0.0822 86 O23 3d1- 0.1020 -0.4811 -0.0997 87 O23 3d0 0.0530 -0.4710 -0.4867 88 O23 3d1+ -0.6009 -0.2835 0.0346 89 O23 3d2+ 0.3287 0.1416 0.7733 90 N12 1s 0.0011 -0.0002 -0.0007 91 N12 2px 0.0330 -0.0539 -0.0332 92 N12 2px -0.0106 -0.0132 0.0599 93 N12 2py -0.0203 -0.0960 -0.0029 94 N12 2py -0.0073 -0.0156 -0.0024 95 N12 2pz -0.0028 -0.0451 -0.0244 96 N12 2pz -0.0278 0.0011 0.0976 97 N3 1s -0.0010 -0.0006 0.0003 98 N3 2px -0.0015 0.0628 -0.0124 99 N3 2px 0.0025 0.0042 0.0303 100 N3 2pz 0.0036 -0.0250 0.0215 101 N3 2pz 0.0242 0.0056 -0.0963 102 N45 1s -0.0004 0.0023 -0.0015 103 N45 2px 0.0164 0.0387 -0.0226 104 N45 2px -0.2228 0.0213 0.0641 105 N45 2py 0.0454 0.0660 -0.0175 106 N45 2py 0.1578 0.0514 -0.0133 107 N45 2pz -0.0395 -0.0426 0.0307 108 N45 2pz -0.0302 -0.0719 -0.0441 109 N6 1s 0.0012 0.0009 0.0015 110 N6 2px 0.0444 -0.0366 -0.0287 111 N6 2px -0.0078 -0.0262 0.0173 112 N6 2pz 0.0318 -0.0183 -0.0327 113 N6 2pz 0.0561 -0.0407 0.0444 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2806 -2.9621 -1.5329 -0.9094 -0.8470 -0.7836 -0.7720 -0.7259 -0.7137 -0.8292 1 FE1 2py -0.0001 0.1108 -0.0054 0.0069 -0.0017 0.0095 -0.0038 0.0051 -0.0003 -0.0021 2 FE1 2py -0.0006 0.7328 -0.0372 0.0487 -0.0124 0.0674 -0.0269 0.0361 -0.0021 -0.0151 3 FE1 2py 0.0001 0.3969 -0.0134 0.0216 -0.0111 0.0311 -0.0196 0.0475 -0.0025 0.0052 4 FE1 2py -0.0045 0.0062 0.0166 -0.0089 0.0487 -0.0883 -0.0145 0.0041 0.0018 0.0352 5 FE1 2py -0.0001 0.0004 -0.0016 -0.0125 -0.0363 -0.0392 0.1171 -0.2468 0.0131 -0.0610 6 FE1 3d2- -0.0001 0.0008 -0.0105 0.0188 0.0028 0.0402 0.0497 -0.0193 -0.0012 0.3615 7 FE1 3d2- -0.0001 0.0008 -0.0070 0.0050 0.0011 0.0210 0.0465 -0.0315 0.0001 0.1016 8 FE1 3d2- 0.0040 -0.0005 -0.0055 0.0334 0.0700 -0.0015 -0.0150 -0.0915 0.0060 -0.0545 9 FE1 3d1- -0.0001 0.0001 -0.0148 0.0468 -0.0070 0.0300 0.0130 -0.0504 0.0025 0.8150 10 FE1 3d1- 0.0011 0.0009 -0.0112 0.0219 -0.0066 0.0148 0.0188 -0.0674 0.0034 0.2558 11 FE1 3d1- -0.0008 0.0002 0.0044 -0.0101 -0.0537 0.0176 0.1233 -0.2133 0.0092 -0.1077 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0019 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0010 -0.0012 -0.0002 -0.0014 -0.0016 -0.0012 0.0002 0.0004 14 FE1 4f1- 0.0000 -0.0046 0.0007 -0.0018 0.0002 0.0003 0.0001 -0.0001 0.0000 -0.0004 15 FE2 2py -0.1128 -0.0001 -0.0040 0.0055 -0.0095 -0.0083 -0.0003 0.0007 0.0002 -0.0001 16 FE2 2py -0.7500 -0.0009 -0.0284 0.0395 -0.0686 -0.0600 -0.0024 0.0053 0.0011 -0.0007 17 FE2 2py -0.3817 -0.0005 -0.0066 0.0075 -0.0467 -0.0164 0.0050 0.0087 0.0004 0.0012 18 FE2 2py 0.0046 0.0002 0.0311 -0.0604 0.0632 0.1340 0.0443 -0.0634 -0.0083 -0.0344 19 FE2 2py 0.0005 0.0001 -0.0012 0.0172 0.2581 0.0230 -0.0976 0.0154 -0.0008 0.0096 20 FE2 3d2- -0.0007 0.0001 -0.0117 0.0346 0.0628 -0.0700 0.0290 0.0339 -0.0030 -0.0122 21 FE2 3d2- 0.0001 -0.0001 -0.0097 0.0203 0.0606 -0.0416 0.0145 0.0258 -0.0019 0.0024 22 FE2 3d2- -0.0044 -0.0007 -0.0020 0.0185 0.0668 -0.0316 0.0531 -0.0862 0.0001 -0.0390 23 FE2 3d1- 0.0028 0.0001 0.0193 -0.0863 -0.0750 0.0676 0.0434 0.0045 -0.0032 -0.0110 24 FE2 3d1- 0.0019 0.0005 0.0158 -0.0515 -0.0841 0.0354 0.0387 0.0041 -0.0018 -0.0019 25 FE2 3d1- 0.0006 -0.0003 0.0066 -0.0498 -0.1867 0.0362 0.1233 -0.0652 -0.0085 -0.0424 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0016 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0009 0.0009 -0.0010 -0.0014 0.0017 0.0011 -0.0001 -0.0001 28 FE2 4f1- -0.0003 0.0000 0.0006 -0.0016 0.0006 -0.0004 -0.0001 0.0001 0.0000 0.0001 29 H23 1s -0.0004 0.0002 -0.1616 -0.3182 0.0360 -0.0178 -0.0623 -0.0386 0.0035 0.0444 30 H23 1s -0.0031 0.0009 -0.0177 -0.1373 -0.1239 0.0038 -0.0578 0.1202 -0.0100 0.0822 31 O1 2py -0.0004 0.0007 0.0038 -0.0670 0.0997 -0.0110 0.4224 0.2186 0.3298 0.0096 32 O1 2py -0.0009 0.0013 0.0011 -0.0509 0.0750 -0.0093 0.3444 0.2005 0.2791 0.0156 33 O1 2py -0.0008 -0.0004 0.0008 -0.0178 -0.1130 0.0115 0.0475 0.1795 0.0738 0.0479 34 O1 3d2- 0.0004 -0.0006 -0.0003 0.0014 -0.0001 0.0001 0.0016 0.0013 0.0035 0.0003 35 O1 3d1- 0.0003 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0012 -0.0014 0.0001 36 O23 1s -0.0025 0.0076 0.6240 -0.0946 -0.0180 -0.0261 -0.0499 0.0077 0.0038 0.0799 37 O23 1s 0.0079 -0.0082 -0.7414 0.1506 -0.0694 0.0571 0.1091 0.1259 -0.0175 -0.1371 38 O23 2px 0.0022 -0.0039 0.0212 0.3983 -0.1140 0.0439 -0.2652 -0.0997 0.6370 -0.0537 39 O23 2px 0.0010 -0.0028 0.0028 0.3278 -0.1124 0.0394 -0.2159 -0.0737 0.5328 -0.0701 40 O23 2px 0.0004 -0.0001 0.0103 0.0649 -0.0139 -0.0023 -0.0448 -0.0499 0.1457 -0.0441 41 O23 2py 0.0028 -0.0053 0.0455 0.5601 -0.0014 0.0286 0.3117 0.1263 -0.3768 -0.0740 42 O23 2py 0.0005 -0.0022 0.0109 0.4686 -0.0533 0.0256 0.2495 0.1557 -0.3213 -0.0899 43 O23 2py -0.0041 -0.0010 0.0212 0.0817 -0.2230 0.0198 0.0047 0.2440 -0.1016 0.0183 44 O23 2pz -0.0036 -0.0059 0.0033 -0.0383 -0.0347 0.7872 0.0734 -0.1032 -0.0055 -0.0911 45 O23 2pz -0.0063 -0.0050 0.0069 -0.0225 0.0214 0.6470 0.0219 -0.0591 -0.0026 -0.0978 46 O23 2pz -0.0084 0.0012 0.0023 -0.0206 -0.2106 0.0851 0.2191 -0.2108 0.0071 -0.1045 47 O23 3d2- 0.0008 -0.0011 -0.0216 -0.0162 0.0013 -0.0004 -0.0014 -0.0003 -0.0042 0.0052 48 O23 3d1- -0.0015 -0.0016 0.0003 -0.0022 0.0044 0.0005 -0.0044 0.0030 0.0017 0.0064 49 O23 3d0 0.0008 -0.0007 0.0073 0.0164 -0.0032 -0.0043 0.0044 0.0042 -0.0006 -0.0026 50 O23 3d1+ -0.0013 -0.0015 -0.0003 -0.0014 0.0039 0.0014 -0.0006 0.0028 -0.0031 0.0035 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0011 0.0003 0.0023 0.0008 -0.0060 -0.0028 52 N12 1s -0.0001 0.0020 -0.0004 0.0022 0.0034 -0.0166 0.0537 -0.1282 0.0066 -0.0206 53 N12 2px 0.0000 -0.0014 -0.0002 -0.0051 -0.0118 0.0456 -0.1332 0.3223 -0.0142 0.0600 54 N12 2px -0.0015 -0.0011 0.0030 -0.0126 -0.0200 0.0418 -0.1310 0.3308 -0.0222 0.1017 55 N12 2py 0.0000 -0.0023 0.0004 -0.0091 -0.0200 0.0706 -0.2300 0.5498 -0.0300 0.1077 56 N12 2py -0.0005 -0.0036 -0.0045 -0.0044 -0.0235 0.0979 -0.2909 0.6910 -0.0335 0.2047 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0063 -0.0183 0.0639 -0.1957 0.4553 -0.0234 0.0890 58 N12 2pz 0.0001 -0.0023 -0.0021 -0.0004 -0.0023 0.0538 -0.2354 0.5485 -0.0281 0.1689 59 N3 2py 0.0000 0.0001 0.0004 -0.0001 0.0002 -0.0039 0.0003 -0.0034 0.0017 0.0018 60 N3 2py 0.0008 -0.0009 -0.0050 0.0088 0.0075 0.0147 -0.0315 0.0592 -0.0055 0.0139 61 N45 1s -0.0020 0.0000 -0.0008 0.0176 0.1329 0.0040 -0.0327 -0.0082 0.0016 0.0008 62 N45 2px 0.0013 0.0000 0.0005 -0.0424 -0.3331 -0.0161 0.0797 0.0237 -0.0014 -0.0002 63 N45 2px 0.0034 0.0004 0.0014 -0.0396 -0.3249 -0.0029 0.0530 0.0421 -0.0003 0.0102 64 N45 2py 0.0020 0.0000 0.0015 -0.0736 -0.5709 -0.0191 0.1350 0.0375 -0.0079 -0.0023 65 N45 2py 0.0053 -0.0002 -0.0036 -0.0828 -0.7285 -0.0372 0.1717 0.0469 -0.0107 -0.0050 66 N45 2pz -0.0020 0.0000 -0.0007 0.0582 0.4684 0.0208 -0.1049 -0.0295 0.0049 0.0010 67 N45 2pz -0.0012 0.0001 -0.0040 0.0717 0.4988 0.0007 -0.1638 -0.0106 0.0107 0.0164 68 N6 2py 0.0000 0.0000 0.0003 0.0001 0.0039 0.0044 -0.0017 -0.0015 0.0014 -0.0009 69 N6 2py -0.0007 -0.0004 -0.0029 -0.0055 -0.0723 -0.0162 0.0376 -0.0125 -0.0002 -0.0110 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8785 -1.1495 -1.2187 -0.1654 -0.1306 -0.0843 -0.0583 -0.0338 -0.0266 -0.0118 1 FE1 2py -0.0003 -0.0002 -0.0007 -0.0018 0.0016 -0.0024 -0.0011 0.0008 0.0000 0.0002 2 FE1 2py -0.0024 -0.0012 -0.0048 -0.0131 0.0118 -0.0175 -0.0077 0.0057 0.0003 0.0012 3 FE1 2py 0.0006 -0.0018 -0.0016 0.0081 -0.0019 -0.0154 -0.0031 0.0112 0.0022 -0.0048 4 FE1 2py 0.0104 0.0415 0.0025 -0.2932 0.1216 0.4924 0.3123 -0.1855 -0.0338 0.2098 5 FE1 2py -0.0110 -0.0064 -0.0055 0.0645 -2.3047 -0.0674 -1.2464 -0.4450 -0.0664 0.3581 6 FE1 3d2- 0.8054 -0.0264 0.0066 0.0159 0.0014 0.0106 0.0221 -0.0024 -0.0020 -0.0435 7 FE1 3d2- 0.2482 -0.0137 0.0028 0.0149 -0.0128 -0.0235 -0.0150 -0.0198 -0.0014 -0.0222 8 FE1 3d2- -0.0020 0.0361 -0.0014 -0.0442 0.2733 0.4285 0.3936 0.5333 0.0154 -0.1707 9 FE1 3d1- -0.3404 0.0121 -0.0227 0.0062 0.0203 0.0199 0.0319 0.0172 0.0007 0.0453 10 FE1 3d1- -0.1162 0.0022 -0.0100 0.0192 -0.0043 -0.0094 -0.0002 0.0110 0.0020 0.0305 11 FE1 3d1- -0.0252 -0.0468 0.0008 0.0808 0.2893 -0.2492 0.0221 -0.1308 -0.0088 -0.0188 12 FE1 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0001 0.0001 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0003 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0020 14 FE1 4f1- 0.0001 -0.0003 -0.0001 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0000 -0.0005 15 FE2 2py 0.0008 0.0016 -0.0006 -0.0042 -0.0004 -0.0015 -0.0023 0.0053 0.0005 0.0033 16 FE2 2py 0.0060 0.0121 -0.0041 -0.0305 -0.0025 -0.0110 -0.0172 0.0391 0.0035 0.0247 17 FE2 2py 0.0016 -0.0090 0.0011 0.0046 -0.0110 -0.0024 -0.0045 0.0062 0.0028 0.0218 18 FE2 2py -0.0264 -0.0373 0.0076 -0.1651 0.2523 0.2889 0.3579 -0.0733 -0.0277 -0.4049 19 FE2 2py 0.0067 0.0603 0.0022 1.6101 1.2799 -1.0864 -0.1449 1.5646 0.0566 -0.7278 20 FE2 3d2- -0.0055 -0.5250 -0.7442 0.0094 0.0028 0.0545 -0.0229 -0.0219 0.0005 0.0105 21 FE2 3d2- 0.0003 -0.1025 -0.1681 0.0126 0.0157 -0.0098 -0.0074 -0.0029 0.0030 -0.0099 22 FE2 3d2- -0.0053 0.0351 0.0132 -0.1314 -0.2718 0.1838 0.0714 0.1080 -0.0594 0.1586 23 FE2 3d1- 0.0306 0.7472 -0.5231 0.0229 0.0235 -0.0004 -0.0310 -0.0206 -0.0009 -0.0029 24 FE2 3d1- 0.0017 0.1496 -0.1182 -0.0204 0.0090 0.0455 0.0033 -0.0093 0.0015 0.0069 25 FE2 3d1- -0.0239 -0.1149 0.0190 0.2671 0.1423 -0.1947 0.0517 0.2484 -0.0391 -0.1204 26 FE2 4f3- 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0001 -0.0004 -0.0002 0.0022 0.0001 27 FE2 4f2- 0.0000 0.0009 0.0009 0.0006 0.0005 0.0011 -0.0004 -0.0026 -0.0004 -0.0006 28 FE2 4f1- 0.0002 -0.0008 0.0005 -0.0001 0.0001 0.0009 -0.0006 0.0019 0.0001 0.0004 29 H23 1s -0.0038 -0.0369 0.0082 0.0014 0.0113 -0.0447 -0.0747 -0.0378 -0.0028 -0.0409 30 H23 1s 0.0038 -0.0679 0.0075 -0.2287 0.0546 0.6053 0.6561 -0.1519 0.0137 0.2027 31 O1 2py -0.0541 0.0019 0.0566 -0.0446 0.0382 0.0709 -0.0165 0.0670 -0.0438 -0.0535 32 O1 2py -0.0553 0.0014 0.0530 -0.0057 0.0226 0.0915 -0.0176 0.1248 -0.0796 -0.0982 33 O1 2py -0.0075 -0.0382 0.0046 -0.2839 0.1751 -0.2399 0.0998 -0.9018 0.3705 0.4651 34 O1 3d2- -0.0018 0.0003 0.0003 -0.0014 0.0008 -0.0022 -0.0024 -0.0009 0.0018 0.0022 35 O1 3d1- 0.0015 -0.0002 0.0000 -0.0003 -0.0013 0.0020 -0.0040 0.0007 -0.0023 0.0053 36 O23 1s 0.0137 -0.0652 0.0037 -0.0501 0.0344 -0.0675 -0.0880 0.0136 -0.0015 -0.0139 37 O23 1s -0.0346 0.0868 0.0033 0.3264 -0.1948 0.0102 0.0736 -0.0456 -0.0165 -0.0032 38 O23 2px 0.0453 0.0474 -0.0584 0.0090 -0.0028 -0.1257 -0.0684 -0.0975 -0.0672 -0.0104 39 O23 2px 0.0448 0.0469 -0.0547 -0.0693 0.0415 -0.1003 -0.0589 -0.1784 -0.1339 -0.0184 40 O23 2px 0.0083 0.0242 -0.0008 -0.2750 0.0365 1.4308 1.3769 0.6146 0.4991 0.2685 41 O23 2py -0.0297 0.0859 0.0147 -0.0853 0.0766 -0.0817 -0.1670 -0.0600 0.0321 -0.0994 42 O23 2py -0.0330 0.0849 0.0139 -0.1558 0.1223 -0.0122 -0.1787 -0.1308 0.0559 -0.1624 43 O23 2py -0.0025 -0.0371 0.0055 -0.9393 0.4046 2.1259 2.7993 -0.3580 -0.2270 1.0684 44 O23 2pz -0.0648 -0.1539 -0.0291 -0.0808 -0.0762 -0.0139 -0.0391 0.1062 0.0088 -0.0454 45 O23 2pz -0.0644 -0.1311 -0.0289 -0.1265 -0.0746 0.0074 -0.0551 0.1377 0.0207 -0.0633 46 O23 2pz -0.0342 -0.0924 -0.0011 -0.1865 -0.9788 0.0810 -0.2748 -1.0768 -0.1558 1.2072 47 O23 3d2- -0.0010 -0.0016 0.0006 0.0037 -0.0024 0.0018 0.0037 -0.0028 -0.0013 0.0024 48 O23 3d1- 0.0023 0.0019 -0.0004 -0.0019 -0.0021 0.0023 -0.0001 0.0018 0.0027 -0.0015 49 O23 3d0 0.0026 0.0028 -0.0004 -0.0066 0.0030 -0.0038 -0.0006 0.0043 0.0002 0.0046 50 O23 3d1+ -0.0005 0.0011 -0.0002 -0.0008 0.0003 -0.0013 0.0044 0.0003 -0.0044 -0.0055 51 O23 3d2+ -0.0014 0.0014 -0.0001 -0.0037 0.0022 -0.0035 -0.0046 0.0013 -0.0024 0.0003 52 N12 1s -0.0027 -0.0017 -0.0017 -0.0097 0.0129 -0.0074 0.0020 -0.0002 -0.0005 0.0089 53 N12 2px 0.0159 0.0025 0.0037 0.0004 0.0415 -0.0203 0.0156 -0.0175 0.0137 0.1964 54 N12 2px 0.0110 -0.0058 0.0040 0.0095 0.1306 -0.1546 -0.0337 -0.1598 -0.0055 0.6365 55 N12 2py 0.0160 0.0060 0.0062 0.0184 -0.0031 0.0312 0.0364 0.0013 -0.0003 -0.0173 56 N12 2py 0.0326 0.0087 0.0072 -0.0347 0.2235 0.1378 0.1851 -0.0459 0.0190 0.0101 57 N12 2pz 0.0087 0.0041 0.0040 -0.0025 0.0276 0.0325 0.0341 0.0272 -0.0084 -0.1818 58 N12 2pz 0.0314 0.0178 0.0056 -0.0630 0.1885 0.1770 0.1681 0.0879 -0.0065 -0.5418 59 N3 2py -0.0057 0.0008 -0.0001 0.0080 -0.0331 0.0277 0.0022 0.0083 -0.0002 -0.1336 60 N3 2py 0.0068 0.0088 0.0000 -0.0239 0.0143 0.1890 0.1217 0.1046 -0.0242 -0.4082 61 N45 1s 0.0032 0.0285 -0.0027 -0.0289 -0.0037 -0.0028 0.0023 0.0177 0.0023 0.0051 62 N45 2px -0.0069 -0.0804 0.0032 -0.0509 -0.0503 -0.1065 0.1397 0.0129 0.3076 -0.0365 63 N45 2px -0.0056 -0.0942 0.0048 -0.1645 -0.0912 -0.3513 0.4453 0.0179 0.9788 -0.2028 64 N45 2py -0.0128 -0.1397 0.0116 0.0510 -0.0041 0.0490 0.1046 -0.2812 -0.1848 -0.0425 65 N45 2py -0.0178 -0.2123 0.0126 -0.0714 -0.0479 0.1508 0.4071 -0.9104 -0.5798 -0.2259 66 N45 2pz 0.0084 0.1123 -0.0115 -0.0002 -0.0232 -0.1627 0.2088 -0.1237 -0.0030 -0.1024 67 N45 2pz 0.0195 0.1683 -0.0108 0.0134 -0.0026 -0.3427 0.6378 -0.3758 0.0176 -0.3254 68 N6 2py -0.0004 0.0001 0.0030 0.0677 0.0450 0.1313 -0.0666 -0.1543 0.1693 -0.0234 69 N6 2py -0.0038 -0.0226 0.0019 0.1032 0.0693 0.4394 -0.1676 -0.4668 0.5234 -0.0566 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0123 0.0320 0.0327 0.0749 0.0821 0.1015 0.1455 0.1901 0.2309 0.2591 1 FE1 2py 0.0028 0.0012 0.0003 -0.0031 -0.0028 -0.0015 0.0117 -0.0118 -0.0031 0.0010 2 FE1 2py 0.0204 0.0088 0.0021 -0.0223 -0.0200 -0.0108 0.0851 -0.0861 -0.0222 0.0070 3 FE1 2py -0.0136 0.0059 0.0147 -0.0245 -0.0316 -0.0041 0.0681 -0.0733 -0.0468 0.0262 4 FE1 2py 0.2292 -0.1780 -0.4184 0.5853 0.6132 0.2550 -1.0315 0.9585 0.7716 -1.0998 5 FE1 2py 1.6230 0.1603 -0.6579 -0.0210 0.8767 -0.6781 0.4782 -0.3567 -0.7642 0.2729 6 FE1 3d2- -0.0204 -0.0238 -0.0250 0.0106 -0.0009 0.0103 0.0275 -0.0380 -0.0314 -0.0384 7 FE1 3d2- -0.0345 -0.0339 -0.0472 0.0076 0.0010 -0.0050 -0.0012 0.0280 -0.0631 -0.0705 8 FE1 3d2- 0.3353 0.4352 0.8130 -0.1999 -0.2271 0.0258 -0.3944 0.0140 0.5765 1.5387 9 FE1 3d1- 0.0226 0.0077 -0.0048 -0.0081 0.0016 -0.0148 0.0469 -0.0151 -0.0394 0.0860 10 FE1 3d1- 0.0177 0.0201 0.0223 -0.0210 -0.0096 -0.0216 -0.0313 0.0409 -0.0044 0.0923 11 FE1 3d1- -0.4400 -0.3596 -0.5757 0.1588 0.1781 0.0901 0.1317 0.4116 -0.4799 -1.3425 12 FE1 4f3- 0.0005 -0.0015 -0.0001 -0.0006 0.0016 0.0006 0.0006 -0.0001 -0.0003 -0.0007 13 FE1 4f2- 0.0011 0.0001 -0.0011 0.0004 -0.0002 0.0001 0.0010 -0.0009 -0.0025 -0.0007 14 FE1 4f1- 0.0007 -0.0005 -0.0010 -0.0002 -0.0006 0.0001 0.0011 0.0012 -0.0026 0.0005 15 FE2 2py 0.0073 0.0028 0.0062 0.0094 -0.0043 0.0162 0.0061 0.0008 -0.0024 -0.0140 16 FE2 2py 0.0536 0.0203 0.0456 0.0693 -0.0315 0.1202 0.0453 0.0056 -0.0180 -0.1042 17 FE2 2py 0.0333 0.0040 0.0139 0.0414 -0.0256 0.0661 0.0330 0.0125 -0.0279 -0.0529 18 FE2 2py -0.8276 -0.0805 -0.1464 -1.0610 0.1630 -1.4620 -0.5390 -0.3145 0.5855 0.7655 19 FE2 2py 0.1588 0.4921 1.3200 -0.0548 -0.3207 0.2124 -0.3788 0.6258 0.2207 0.9065 20 FE2 3d2- -0.0094 0.0047 0.0258 0.0092 -0.0310 0.0253 -0.0582 -0.0695 -0.0299 0.0292 21 FE2 3d2- -0.0227 0.0025 0.0287 -0.0117 -0.0365 -0.0045 -0.0687 -0.0234 -0.0384 0.0310 22 FE2 3d2- 0.4688 -0.1550 -0.8829 0.0543 1.0622 -0.4520 1.7537 1.5234 0.5529 -1.3436 23 FE2 3d1- -0.0152 -0.0039 -0.0090 -0.0129 0.0036 -0.0228 -0.0363 -0.0651 -0.0022 -0.0193 24 FE2 3d1- 0.0058 0.0077 0.0368 0.0232 -0.0496 0.0576 -0.0086 -0.0498 -0.0269 -0.0358 25 FE2 3d1- 0.1847 -0.0216 -0.3572 0.0392 0.8357 -0.2741 0.8191 1.1692 0.9207 0.4407 26 FE2 4f3- 0.0001 0.0002 -0.0013 0.0002 0.0010 0.0000 0.0002 0.0002 -0.0003 -0.0002 27 FE2 4f2- 0.0003 -0.0001 -0.0006 -0.0003 0.0013 -0.0015 -0.0007 -0.0002 0.0021 0.0030 28 FE2 4f1- 0.0002 0.0003 0.0011 -0.0001 -0.0019 0.0009 0.0009 0.0017 -0.0023 -0.0004 29 H23 1s 0.0175 0.0197 0.0321 0.0271 0.0505 0.0166 -0.0158 -0.1517 0.2307 -0.1007 30 H23 1s -0.2075 -0.0001 -0.0493 0.1099 0.1860 0.2321 -0.0772 -1.9852 3.3792 -1.6283 31 O1 2py 0.0769 0.0819 0.0217 -0.0310 0.0358 0.0310 -0.0249 -0.0921 -0.0973 -0.0886 32 O1 2py 0.1287 0.1871 0.0644 -0.1105 0.0895 0.0742 -0.1037 -0.1885 -0.2611 -0.1952 33 O1 2py -1.2127 -1.2254 -0.1949 1.0207 -1.5872 0.1604 -0.1078 -0.7925 -0.1547 -0.5506 34 O1 3d2- 0.0004 -0.0037 0.0016 0.0059 -0.0086 0.0038 0.0047 -0.0120 -0.0058 -0.0120 35 O1 3d1- -0.0008 -0.0013 0.0054 0.0010 -0.0001 0.0049 -0.0076 -0.0002 -0.0007 0.0019 36 O23 1s 0.0786 0.0287 0.0249 0.0156 0.0036 0.0319 0.0512 -0.0902 0.0241 -0.0987 37 O23 1s -0.2103 -0.1297 -0.2288 -0.1525 0.1649 -0.4134 -0.6151 0.7972 -0.2951 1.2059 38 O23 2px -0.0924 0.0863 -0.0676 -0.0787 0.0781 0.0547 -0.0157 0.0051 0.2547 0.0306 39 O23 2px -0.1807 0.2012 -0.2120 -0.2304 0.2638 0.1803 -0.0240 -0.0440 0.7926 0.0646 40 O23 2px 0.7784 -0.9058 0.6369 1.3645 -0.0895 -1.7569 0.5071 0.0931 1.9467 -0.8191 41 O23 2py 0.0714 -0.0110 0.0800 0.0502 0.0797 -0.0757 -0.0487 -0.1612 0.2791 -0.1194 42 O23 2py 0.1315 -0.0485 0.1359 0.1639 0.2332 -0.2053 -0.1847 -0.4172 0.9222 -0.2679 43 O23 2py -2.0122 -0.1263 -1.2132 -0.7873 -0.6165 1.6548 0.2381 -1.6743 2.5373 -2.6064 44 O23 2pz -0.0720 0.0420 0.1585 -0.0064 -0.0939 0.0712 0.0289 0.1512 0.0497 -0.1838 45 O23 2pz -0.0768 0.1090 0.3579 -0.0523 -0.2963 0.1440 0.0500 0.3372 0.1234 -0.4956 46 O23 2pz 1.3639 -1.1885 -3.4305 2.3582 3.1846 0.7191 1.0077 0.5481 -0.8111 -2.1038 47 O23 3d2- -0.0050 0.0022 -0.0020 -0.0011 0.0021 0.0084 0.0007 -0.0123 0.0198 -0.0024 48 O23 3d1- -0.0050 0.0051 0.0048 -0.0077 -0.0079 -0.0080 0.0046 0.0007 0.0025 0.0022 49 O23 3d0 0.0069 0.0017 -0.0015 -0.0002 -0.0016 0.0030 0.0156 0.0114 -0.0019 0.0069 50 O23 3d1+ -0.0003 -0.0058 0.0015 -0.0106 -0.0020 -0.0076 0.0114 0.0006 0.0022 -0.0010 51 O23 3d2+ 0.0009 0.0059 -0.0024 -0.0064 -0.0036 0.0125 0.0034 -0.0077 -0.0201 -0.0129 52 N12 1s 0.0184 0.0059 -0.0037 -0.0081 0.0086 -0.0197 0.0730 -0.0607 -0.0164 0.0342 53 N12 2px 0.0322 -0.1646 0.1383 -0.2093 0.1036 0.0382 -0.0203 0.0059 0.0127 -0.0430 54 N12 2px -0.0025 -0.6017 0.2144 -0.7776 0.4692 0.1825 -0.3599 0.4502 -0.0166 -1.0262 55 N12 2py -0.2277 0.1369 0.0764 0.2040 0.1146 -0.0379 0.0461 0.0082 -0.0129 0.0110 56 N12 2py -0.7084 0.3660 0.1383 0.8923 0.4929 -0.0941 -0.3191 0.5679 0.0305 -0.4036 57 N12 2pz 0.0739 -0.0844 -0.1412 -0.0498 -0.2030 0.0796 -0.0204 -0.0238 0.1031 0.0955 58 N12 2pz 0.2305 -0.1784 -0.2183 -0.2317 -0.9995 0.4138 -0.7980 0.3090 0.7051 0.4004 59 N3 2py -0.0731 -0.1532 0.0758 -0.0065 0.1286 0.1236 0.0332 -0.0089 -0.0290 0.0426 60 N3 2py -0.1562 -0.3981 0.3483 -0.0412 0.4834 0.5385 0.1151 -0.1378 -0.0232 0.6869 61 N45 1s 0.0293 0.0216 0.0476 0.0349 -0.0121 0.0631 -0.0023 0.0212 0.0250 0.0515 62 N45 2px -0.0059 0.0572 -0.0569 -0.0588 0.0780 0.0379 -0.1032 -0.0768 -0.0151 0.0523 63 N45 2px -0.2474 0.2444 -0.0639 -0.4314 0.0517 -0.0210 -1.0194 -0.8909 -0.3885 0.2939 64 N45 2py 0.0426 -0.0043 0.0609 -0.0027 -0.0256 -0.0746 0.0218 0.0071 0.0108 0.0547 65 N45 2py -0.0330 -0.0700 0.1617 -0.2822 -0.0940 -0.7096 0.0209 -0.0072 -0.0908 -0.1805 66 N45 2pz 0.1232 0.0878 0.1610 -0.0112 -0.0086 -0.0052 -0.0297 0.0292 -0.0902 -0.0840 67 N45 2pz 0.5730 0.4929 1.1184 0.1656 -0.5132 0.5434 -0.4578 -0.2581 -0.3941 0.1571 68 N6 2py 0.0166 0.0639 0.0089 -0.0696 -0.0018 0.0328 0.0880 0.0649 -0.0002 -0.0187 69 N6 2py 0.1339 0.2322 -0.1395 -0.2739 0.2126 0.0814 0.8511 0.7492 0.2374 -0.3494 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2648 0.3615 0.7037 0.7927 0.8456 0.9954 1.0742 1.1962 1.2094 1.2212 1 FE1 2py -0.0002 -0.0180 0.0036 -0.0155 0.0129 0.0023 0.0016 0.0048 0.0046 0.0002 2 FE1 2py -0.0017 -0.1318 0.0268 -0.1159 0.0965 0.0176 0.0118 0.0364 0.0354 0.0012 3 FE1 2py -0.0091 -0.1493 -0.0117 0.0683 -0.0379 -0.0102 -0.0047 -0.0184 -0.0293 -0.0015 4 FE1 2py 0.7054 2.3450 0.3410 -0.2620 -0.1364 0.1870 0.1308 -0.4462 0.2876 0.0338 5 FE1 2py -0.0907 1.1619 -0.3274 0.5433 -0.3987 -0.2188 0.0864 0.3810 -0.2607 -0.0321 6 FE1 3d2- -0.0865 0.0113 -0.0445 -0.0003 -0.0605 -0.3998 0.2943 -0.1049 0.0806 0.0098 7 FE1 3d2- -0.1153 0.0180 0.0948 -0.1466 0.2220 0.8471 -0.6666 0.2100 -0.1706 -0.0201 8 FE1 3d2- 2.5661 -1.0667 0.2492 0.1052 -0.4070 -1.0998 0.8629 0.0418 -0.2999 -0.0459 9 FE1 3d1- 0.0275 0.0003 -0.0207 0.1898 0.0028 0.2652 -0.1388 -0.1487 0.1499 0.0200 10 FE1 3d1- 0.0577 0.0369 0.0781 -0.5572 0.1347 -0.5208 0.2495 0.3163 -0.3630 -0.0453 11 FE1 3d1- -1.6908 -2.1743 -0.3848 0.7234 -0.3845 0.6664 -0.4187 0.1356 0.2582 0.0371 12 FE1 4f3- -0.0003 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0000 0.0000 0.0003 0.0008 13 FE1 4f2- 0.0011 -0.0047 -0.0005 0.0003 -0.0016 -0.0016 -0.0006 0.0000 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0028 0.0010 0.0026 0.0008 0.0011 0.0018 0.0011 -0.0012 -0.0001 15 FE2 2py 0.0076 0.0119 -0.0187 -0.0019 0.0062 0.0073 0.0027 0.0047 0.0041 -0.0002 16 FE2 2py 0.0566 0.0889 -0.1420 -0.0146 0.0471 0.0558 0.0206 0.0359 0.0317 -0.0012 17 FE2 2py 0.0299 0.0548 0.0973 0.0101 -0.0358 -0.0342 -0.0349 -0.0348 -0.0203 0.0015 18 FE2 2py -0.3338 -1.9201 -0.4415 0.2058 0.0625 -0.0764 0.3470 -0.1554 0.1388 0.0224 19 FE2 2py -0.7442 -0.7051 0.6125 -0.2326 -0.2886 -0.2255 -0.2197 0.0600 -0.3717 -0.0252 20 FE2 3d2- -0.0293 0.0209 0.0300 -0.2115 -0.3905 0.2321 0.2067 0.0721 0.0397 0.0023 21 FE2 3d2- 0.0123 -0.0184 -0.2110 0.4583 0.9763 -0.5260 -0.4902 -0.1882 -0.0824 -0.0042 22 FE2 3d2- 0.2040 -0.1177 0.1530 -0.3369 -1.4427 0.3690 0.1836 0.5071 0.5750 0.0393 23 FE2 3d1- 0.0392 -0.0199 -0.2113 -0.1608 -0.2246 -0.1560 -0.3720 -0.0736 0.1032 0.0114 24 FE2 3d1- 0.0200 0.0539 0.6797 0.3985 0.4517 0.3255 0.8862 0.1710 -0.2720 -0.0307 25 FE2 3d1- -1.6001 -1.7071 -1.0062 -0.3009 -0.6501 0.1064 -0.3196 0.2200 0.6228 0.0560 26 FE2 4f3- -0.0004 0.0001 -0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0002 0.0006 -0.0037 27 FE2 4f2- -0.0013 -0.0012 -0.0020 0.0009 0.0014 0.0010 0.0016 0.0010 0.0035 0.0005 28 FE2 4f1- 0.0022 0.0022 0.0022 0.0011 -0.0006 0.0013 -0.0028 0.0003 0.0008 0.0002 29 H23 1s -0.0269 0.0120 -0.1496 -0.2235 0.1379 -0.1147 -0.3245 1.2374 -0.8019 -0.1018 30 H23 1s 0.3753 -0.2418 0.1521 0.3749 0.2033 0.6371 0.8516 -2.7497 2.0100 0.2507 31 O1 2py -0.0516 -0.0092 -0.0706 -0.1866 -0.0414 -0.0895 0.0539 -0.0180 -0.0283 -0.0039 32 O1 2py -0.1958 -0.0330 0.0807 0.1865 0.0198 0.0550 -0.0733 0.0009 -0.0240 -0.0112 33 O1 2py -0.5310 0.0792 -0.2067 -0.0178 0.9286 0.4697 -0.2942 -0.2816 0.1846 0.1632 34 O1 3d2- 0.0017 -0.0098 -0.0122 -0.0364 -0.0339 -0.0472 0.0200 0.0039 0.0059 0.0049 35 O1 3d1- 0.0077 0.0075 -0.0191 0.0040 -0.0318 0.0398 -0.0262 0.0043 -0.0027 0.0144 36 O23 1s 0.0510 -0.0732 -0.0164 -0.0279 0.0137 -0.0772 -0.1987 0.1123 -0.1075 -0.0108 37 O23 1s -1.0455 1.1366 -0.3283 -0.2622 0.2285 -0.0120 -0.1157 0.2551 -0.1870 -0.0181 38 O23 2px 0.0594 0.0034 0.1124 0.2182 0.0519 0.1494 -0.0047 0.1672 -0.1495 -0.0038 39 O23 2px 0.2004 0.1323 -0.0352 -0.0641 -0.0619 0.0206 0.2866 -0.2147 0.3279 -0.0071 40 O23 2px 1.5714 -0.8395 0.2457 0.0053 -0.7814 -0.1273 0.7586 -0.6629 0.6199 0.3131 41 O23 2py 0.0115 -0.0347 0.0542 0.0077 -0.0028 0.0770 0.1063 0.2379 -0.2638 -0.0252 42 O23 2py -0.0406 0.1451 0.0964 0.2547 -0.0623 0.1463 0.3426 -0.3485 0.4510 0.0595 43 O23 2py 1.6055 -1.1075 0.0309 -0.0072 0.5239 0.7301 0.7300 -1.7553 1.5208 0.0441 44 O23 2pz 0.0180 0.2352 -0.0834 0.0763 0.0031 -0.2104 -0.1543 -0.1175 0.0250 0.0061 45 O23 2pz 0.0986 0.7950 -0.0541 0.0344 -0.0741 -0.0467 -0.1674 -0.1817 0.2667 0.0285 46 O23 2pz -0.9524 0.9680 -0.6841 0.2825 -0.8158 0.9488 -0.3303 0.4397 0.3848 0.0293 47 O23 3d2- -0.0053 0.0071 -0.0394 -0.0628 -0.0033 -0.0596 -0.0521 0.1653 -0.0867 -0.0174 48 O23 3d1- -0.0037 -0.0053 0.0285 -0.0119 -0.0090 0.0733 0.0617 0.0577 -0.0404 -0.0194 49 O23 3d0 0.0204 -0.0078 0.0053 0.0254 0.0367 0.0350 -0.0439 -0.0967 0.0739 0.0088 50 O23 3d1+ -0.0106 -0.0117 0.0385 -0.0114 0.0314 -0.0033 0.0657 0.0291 -0.0239 0.0222 51 O23 3d2+ 0.0048 -0.0141 0.0090 -0.0054 -0.0366 -0.0193 0.0528 -0.0909 0.0566 -0.0004 52 N12 1s -0.0158 0.0869 0.0305 -0.1272 0.0874 0.0181 -0.0115 -0.0231 0.0207 0.0023 53 N12 2px -0.0925 0.0343 -0.1070 0.4208 -0.2792 0.0482 -0.0786 0.2300 0.0479 -0.2308 54 N12 2px -1.0287 0.0927 0.0877 -0.4498 0.2874 0.3495 -0.2139 -0.2168 0.1467 0.1411 55 N12 2py -0.0075 0.0670 -0.1283 0.5046 -0.3862 -0.0554 0.0180 0.1941 -0.2023 0.1003 56 N12 2py 0.2793 -0.1404 0.3527 -1.1037 0.5477 0.2188 -0.1097 -0.1358 0.1581 -0.0477 57 N12 2pz -0.0144 0.1058 -0.1721 0.4762 -0.2827 -0.1823 0.0797 0.0478 -0.2316 -0.0115 58 N12 2pz 0.9226 0.5736 0.3372 -0.9182 0.5663 -0.0210 0.0350 -0.2063 0.1306 0.0035 59 N3 2py 0.0762 0.0103 0.0289 -0.1094 0.0496 -0.0633 0.0700 -0.0975 -0.1078 -0.1115 60 N3 2py 1.0359 -0.1314 0.1030 -0.1658 0.0282 -0.1963 0.1353 0.1127 -0.0687 0.0330 61 N45 1s -0.0731 -0.0423 -0.1442 -0.0116 0.0454 0.0285 0.0268 0.0022 0.0191 0.0005 62 N45 2px -0.0232 0.0274 0.4793 0.0745 -0.0597 -0.2409 -0.2112 0.4425 0.5093 0.9939 63 N45 2px 0.3841 0.1736 -0.5117 0.1121 0.5361 -0.0137 0.0877 -0.5239 -0.4550 -0.7604 64 N45 2py -0.0356 -0.0366 0.5577 0.0437 -0.1943 -0.3039 -0.2922 0.1170 -0.0445 -0.5474 65 N45 2py 0.5050 -0.1557 -1.2559 -0.0169 0.4006 0.0638 0.0842 -0.1739 0.2426 0.4317 66 N45 2pz 0.1213 0.0094 -0.5333 0.0347 0.2111 0.1104 0.3616 0.5891 0.4727 0.0431 67 N45 2pz 0.2723 0.5466 1.1267 0.0656 -0.1026 -0.1494 -0.1142 -0.4189 -0.6838 -0.0641 68 N6 2py -0.0036 -0.0332 -0.1329 -0.0404 -0.0449 0.0580 0.0299 -0.2722 -0.5891 0.5314 69 N6 2py -0.0926 -0.2099 -0.1835 -0.1049 -0.2636 0.0440 -0.0301 0.3278 0.6074 -0.3909 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2557 1.2670 1.2974 1.3083 1.3200 1.3236 1.3447 1.4180 1.4689 2.1944 1 FE1 2py 0.0024 -0.0003 -0.0079 -0.0093 0.0042 0.0035 0.0074 -0.0370 0.0165 -0.0440 2 FE1 2py 0.0185 -0.0025 -0.0606 -0.0715 0.0321 0.0265 0.0567 -0.2843 0.1265 -0.3488 3 FE1 2py -0.0073 0.0027 0.0601 0.0921 -0.0413 -0.0334 -0.0365 0.2413 -0.0732 0.4287 4 FE1 2py -0.1500 -0.0138 -0.2829 -0.4958 0.2285 0.2054 -0.0063 -0.8531 -0.9037 -0.9792 5 FE1 2py 0.0999 0.0281 0.2240 -0.2112 0.0209 -0.3015 -0.1355 -0.0685 0.1868 -0.2763 6 FE1 3d2- -0.0211 -0.0068 -0.2034 -0.1574 0.0093 -0.1313 0.1143 0.0344 -0.0185 -0.0227 7 FE1 3d2- 0.0159 0.0155 0.5052 0.4757 -0.0630 0.3102 -0.2849 0.1833 0.0859 0.1066 8 FE1 3d2- 0.4375 -0.0576 -1.0274 -0.0908 -0.0016 0.3869 0.3961 -0.1555 0.5450 0.1786 9 FE1 3d1- -0.1473 -0.0072 -0.1388 -0.3309 0.1194 -0.0749 0.1687 0.0431 0.0666 -0.0566 10 FE1 3d1- 0.3121 0.0189 0.3586 0.9043 -0.3568 0.0762 -0.3999 0.2655 -0.1399 0.2467 11 FE1 3d1- -0.3144 0.0254 0.6626 -0.2484 0.1688 -0.3610 0.2397 0.2267 0.5923 0.2241 12 FE1 4f3- -0.0002 0.0102 0.0004 -0.0006 -0.0011 0.0006 0.0007 0.0002 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0045 0.0029 0.0012 0.0057 -0.0031 0.0128 0.0039 0.0092 14 FE1 4f1- 0.0009 0.0001 0.0015 0.0026 -0.0021 -0.0025 -0.0041 0.0098 -0.0088 0.0090 15 FE2 2py 0.0020 0.0001 -0.0099 -0.0053 0.0021 0.0029 0.0109 -0.0383 0.0171 0.1231 16 FE2 2py 0.0154 0.0009 -0.0769 -0.0409 0.0160 0.0224 0.0848 -0.2990 0.1346 0.9929 17 FE2 2py -0.0062 0.0000 0.0712 0.0268 -0.0164 -0.0429 -0.0831 0.2809 -0.1980 -1.2475 18 FE2 2py -0.0040 -0.0125 0.0715 0.1601 -0.0057 0.1833 0.0566 -0.0261 1.2506 1.2803 19 FE2 2py -0.2680 0.0008 -0.2561 -0.0283 -0.0610 -0.1612 0.1379 -0.1510 -0.0477 0.4030 20 FE2 3d2- -0.0092 0.0010 0.0057 -0.0137 -0.0018 -0.0578 0.0574 -0.0024 0.0515 0.0412 21 FE2 3d2- 0.0442 -0.0017 0.0146 0.0515 -0.0069 0.1411 -0.2161 0.1154 -0.2910 -0.0964 22 FE2 3d2- -0.0396 -0.0095 0.3268 -0.5089 0.3723 0.0759 0.4155 -0.3563 -0.0361 -0.4915 23 FE2 3d1- -0.0278 0.0014 0.0350 0.0096 -0.0187 -0.0653 -0.0199 0.0438 -0.0469 -0.0056 24 FE2 3d1- 0.0475 -0.0056 -0.1455 -0.0314 0.0644 0.2345 0.1150 -0.2835 0.3729 0.0203 25 FE2 3d1- -0.1610 0.0008 0.5033 -0.0142 0.1181 0.0143 0.0776 0.2524 0.6113 0.4335 26 FE2 4f3- -0.0004 0.0080 0.0000 0.0004 0.0008 0.0000 0.0001 0.0003 0.0003 -0.0002 27 FE2 4f2- 0.0018 0.0001 -0.0010 0.0023 -0.0025 -0.0053 0.0033 -0.0062 0.0172 0.0099 28 FE2 4f1- -0.0029 0.0000 0.0006 -0.0003 -0.0011 -0.0046 -0.0011 0.0123 -0.0090 -0.0043 29 H23 1s 0.1447 0.0108 -0.3810 -0.6819 0.2158 -0.2412 0.5141 -0.2891 0.2370 -0.1362 30 H23 1s -0.5387 -0.0458 0.4021 0.8988 -0.1669 0.9909 -0.9878 -1.3406 0.2793 -0.4855 31 O1 2py -0.0055 -0.6010 -0.0030 -0.2449 0.1856 0.6906 -0.0440 0.1858 0.0179 0.0115 32 O1 2py 0.0120 0.8106 0.0764 0.3859 -0.3197 -1.0878 0.0611 -0.2124 -0.0764 -0.0243 33 O1 2py -0.1847 -0.5724 0.1615 0.2616 0.0714 0.3051 -0.4720 0.4669 -0.2428 0.0062 34 O1 3d2- 0.0130 0.0114 0.0018 0.0445 -0.0256 -0.0567 -0.0083 -0.0060 -0.0187 -0.2191 35 O1 3d1- -0.0044 0.0026 0.0184 -0.0131 -0.0041 0.0135 -0.0004 -0.0050 -0.0210 -0.3439 36 O23 1s 0.0468 0.0144 0.0888 0.1059 -0.0814 -0.1508 -0.0599 0.0955 -0.0122 0.5113 37 O23 1s -0.1179 0.0138 -0.1633 -0.3602 0.0564 -0.2531 0.0232 0.3363 -0.1461 0.9242 38 O23 2px -0.0304 -0.9721 0.0909 0.0201 -0.3929 -0.7459 0.0915 0.4361 -0.2322 0.0930 39 O23 2px -0.0612 1.2757 -0.4481 -0.4992 0.7266 1.2046 0.0891 -1.0400 0.5810 -0.2752 40 O23 2px 0.0692 -1.0194 -0.0871 0.1685 0.1731 0.0599 0.1023 -0.5814 0.2486 -0.2182 41 O23 2py -0.0563 0.5627 -0.0719 -0.2296 0.2331 0.0483 0.0187 1.1554 -0.3687 0.1810 42 O23 2py -0.0888 -0.7669 -0.3395 -0.3647 -0.0406 -0.0493 0.3354 -2.2671 0.8614 -0.5180 43 O23 2py -0.2784 0.5122 0.1986 0.5487 -0.1348 0.9667 -0.6462 -0.0257 -0.0963 -0.3863 44 O23 2pz -0.1195 -0.0025 -0.0537 0.2371 -0.1084 -0.0502 0.2216 0.5289 1.2798 0.0104 45 O23 2pz 0.0616 -0.0041 -0.1682 -0.9121 0.3190 -0.1216 -0.2371 -0.9453 -2.4656 -0.4684 46 O23 2pz -0.6825 0.0310 0.8734 0.2924 0.1051 -0.0742 0.5347 0.3391 0.6804 -1.2041 47 O23 3d2- 0.0365 -0.0081 -0.0448 -0.0532 0.0022 -0.0210 0.0507 -0.1029 0.0345 -0.1759 48 O23 3d1- 0.0266 -0.0004 0.0579 0.0889 -0.0046 0.0409 -0.0307 0.0163 0.1695 -0.4714 49 O23 3d0 -0.0142 -0.0022 0.0475 0.0681 -0.0123 0.0622 -0.0748 0.0715 -0.0517 0.0584 50 O23 3d1+ 0.0215 0.0033 0.0208 0.0475 -0.0429 0.0219 -0.0099 0.0150 0.1199 0.1038 51 O23 3d2+ -0.0068 -0.0149 0.0352 0.0694 -0.0594 -0.0462 -0.0343 0.0519 -0.0420 -0.1443 52 N12 1s -0.0122 0.0000 -0.0111 0.0183 -0.0131 -0.0161 0.0081 0.0176 -0.0166 0.0020 53 N12 2px 0.1958 -0.1936 -0.7076 0.6999 0.6236 0.0132 -0.1630 0.0056 -0.0723 -0.0205 54 N12 2px -0.2435 0.2138 0.8422 -0.3925 -0.5387 -0.1590 0.0120 -0.0319 -0.2379 0.0011 55 N12 2py 0.1395 0.1066 0.0302 -0.4011 -0.5403 0.1596 -0.7789 -0.0580 0.1761 0.0091 56 N12 2py -0.0814 -0.1081 0.0760 0.7252 0.2827 -0.0563 0.6416 0.1488 -0.3103 -0.0054 57 N12 2pz -0.0368 0.0185 0.8571 0.1757 0.2576 0.1499 0.6695 -0.0989 -0.0974 -0.0037 58 N12 2pz 0.1177 -0.0292 -0.8529 0.0604 -0.2462 0.2118 -0.6735 -0.0006 -0.2204 -0.0475 59 N3 2py -0.0925 -0.0721 0.3400 -0.1854 0.6130 -0.3616 -0.4784 -0.0440 0.1720 0.0226 60 N3 2py 0.1614 0.0692 -0.4707 0.2249 -0.4817 0.4385 0.4859 0.1117 0.0327 -0.0046 61 N45 1s 0.0114 0.0007 0.0129 0.0122 -0.0073 -0.0086 -0.0112 0.0187 0.0009 -0.0016 62 N45 2px 0.0361 -0.0357 0.0987 0.0015 0.2388 -0.0091 -0.0441 0.0266 0.0125 0.0444 63 N45 2px 0.0390 0.0907 -0.1548 0.2142 -0.3791 -0.0642 -0.0861 0.1162 0.0648 0.1303 64 N45 2py -0.8702 0.0171 -0.0544 0.0399 -0.1268 0.1304 -0.0500 -0.1069 -0.0653 0.0661 65 N45 2py 0.8926 -0.0479 0.1492 0.0014 0.0961 -0.1672 -0.0590 0.2675 -0.0122 -0.0763 66 N45 2pz -0.7944 0.0013 0.1095 0.1517 -0.0535 0.0360 -0.1453 0.0088 -0.0118 -0.0576 67 N45 2pz 0.6367 0.0038 -0.3518 -0.1657 -0.0234 -0.1728 0.1705 -0.1740 -0.2688 -0.0865 68 N6 2py -0.4180 -0.0192 -0.1975 0.1635 0.0316 -0.0020 -0.0282 -0.0804 -0.0398 -0.0042 69 N6 2py 0.3719 0.0457 0.2828 -0.3207 0.0865 0.0477 0.0875 0.0383 -0.0677 -0.1540 Orbital 51 52 Energy 2.2416 2.2472 1 FE1 2py 0.0018 -0.0138 2 FE1 2py 0.0142 -0.1088 3 FE1 2py -0.0170 0.1317 4 FE1 2py -0.0754 0.2415 5 FE1 2py -0.0157 0.0476 6 FE1 3d2- -0.0025 0.0009 7 FE1 3d2- 0.0197 -0.0534 8 FE1 3d2- 0.0302 -0.1019 9 FE1 3d1- 0.0085 -0.0345 10 FE1 3d1- -0.0032 0.0169 11 FE1 3d1- 0.0717 -0.2836 12 FE1 4f3- -0.0078 -0.0019 13 FE1 4f2- 0.0027 -0.0096 14 FE1 4f1- 0.0016 -0.0065 15 FE2 2py 0.0109 -0.0425 16 FE2 2py 0.0880 -0.3433 17 FE2 2py -0.1080 0.4197 18 FE2 2py 0.0661 -0.2171 19 FE2 2py 0.0151 -0.0455 20 FE2 3d2- -0.0009 0.0019 21 FE2 3d2- 0.0099 -0.0383 22 FE2 3d2- 0.0010 -0.0112 23 FE2 3d1- -0.0047 0.0143 24 FE2 3d1- 0.0011 0.0142 25 FE2 3d1- 0.0008 0.0223 26 FE2 4f3- -0.0037 -0.0009 27 FE2 4f2- -0.0022 0.0093 28 FE2 4f1- 0.0016 -0.0074 29 H23 1s -0.0142 0.0740 30 H23 1s 0.0526 -0.2102 31 O1 2py 0.0080 0.0142 32 O1 2py 0.0105 -0.0552 33 O1 2py -0.1375 0.0708 34 O1 3d2- 0.6697 -0.2723 35 O1 3d1- 0.0038 0.0593 36 O23 1s -0.2682 1.0919 37 O23 1s -0.3766 1.5203 38 O23 2px 0.0400 -0.1013 39 O23 2px -0.0459 0.2177 40 O23 2px -0.1571 -0.2079 41 O23 2py 0.0275 -0.1629 42 O23 2py -0.0611 0.2711 43 O23 2py 0.1340 -0.0581 44 O23 2pz 0.0047 -0.0142 45 O23 2pz -0.0335 0.0969 46 O23 2pz -0.0343 0.0892 47 O23 3d2- -0.4076 -0.7804 48 O23 3d1- -0.0151 -0.0561 49 O23 3d0 0.1778 -0.7845 50 O23 3d1+ 0.0455 -0.0608 51 O23 3d2+ -0.9387 -0.3325 52 N12 1s 0.0003 -0.0011 53 N12 2px -0.0134 -0.0016 54 N12 2px 0.0364 0.0099 55 N12 2py 0.0140 -0.0277 56 N12 2py -0.0346 0.0518 57 N12 2pz 0.0083 -0.0372 58 N12 2pz -0.0386 0.1615 59 N3 2py -0.0035 -0.0172 60 N3 2py 0.0184 0.0321 61 N45 1s 0.0006 -0.0026 62 N45 2px -0.0087 -0.0223 63 N45 2px 0.0404 -0.0048 64 N45 2py 0.0187 -0.0420 65 N45 2py -0.0331 0.0378 66 N45 2pz -0.0132 0.0542 67 N45 2pz 0.0152 -0.0716 68 N6 2py -0.0067 -0.0079 69 N6 2py 0.0141 0.0398 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 116 u2dudu uuuu -0.338099 0.114311 121 u2uddu uuuu -0.195595 0.038257 564 u2duud uuuu 0.195282 0.038135 565 u2duuu duuu 0.276471 0.076436 566 u2duuu uduu -0.213755 0.045691 568 u2duuu uudu -0.261960 0.068623 571 u2duuu uuud 0.221522 0.049072 649 u2udud uuuu 0.112465 0.012648 650 u2uduu duuu 0.159251 0.025361 651 u2uduu uduu -0.123126 0.015160 653 u2uduu uudu -0.150913 0.022775 656 u2uduu uuud 0.127622 0.016287 836 u2uudd uuuu 0.161430 0.026060 837 u2uudu duuu 0.226085 0.051114 838 u2uudu uduu -0.174788 0.030551 840 u2uudu uudu -0.215524 0.046451 843 u2uudu uuud 0.182255 0.033217 1280 u2uuud duuu -0.175230 0.030706 1281 u2uuud uduu 0.135487 0.018357 1282 u2uuuu dduu 0.165718 0.027462 1285 u2uuud uudu 0.166860 0.027842 1286 u2uuuu dudu 0.203783 0.041527 1287 u2uuuu uddu -0.172557 0.029776 1296 u2uuud uuud -0.141104 0.019910 1297 u2uuuu duud -0.172489 0.029752 1298 u2uuuu udud 0.145472 0.021162 1300 u2uuuu uudd 0.168609 0.028429 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.18 1.94 Integral section 0.00 0.00 Orbital transfm. 1.46 2.07 3-part. density 244.62 244.90 Integral section 1.43 2.56 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .34E+08 .29E+07 CPU sec: 1846.8 1753.2 3600.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .81E+05 .94E+06 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .40E+06 .69E+04 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .21E+08 .15E+08 CPU sec: 1850.0 1640.8 3490.8 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .16E+07 .14E+07 CPU sec: 3.2 2.2 5.4 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .29E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .29E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .13E+07 .12E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 2.1 1.5 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3700.2 3396.4 7096.7 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917518 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000609-0.050003-0.003685-0.185015-0.136992-0.106773-0.190821-0.774069-1.446749 0.013482 2 0.000594-0.050295-0.003757-0.184608-0.137348-0.107163-0.191005-0.774398-1.447979 0.003466 3 0.000590-0.050270-0.003759-0.184632-0.137279-0.107168-0.190997-0.774322-1.447835 0.001012 4 0.000591-0.050245-0.003758-0.184668-0.137272-0.107175-0.190987-0.774305-1.447817 0.000384 5 0.000593-0.050244-0.003757-0.184672-0.137291-0.107176-0.190984-0.774321-1.447852 0.000941 6 0.000592-0.050249-0.003758-0.184663-0.137276-0.107173-0.190987-0.774310-1.447825 0.000147 7 0.000591-0.050251-0.003758-0.184659-0.137274-0.107172-0.190988-0.774308-1.447818 0.000421 8 0.000592-0.050247-0.003758-0.184665-0.137278-0.107174-0.190987-0.774311-1.447828 0.000005 9 0.000592-0.050247-0.003758-0.184665-0.137278-0.107174-0.190987-0.774311-1.447828 0.000004 10 0.000592-0.050247-0.003758-0.184665-0.137278-0.107174-0.190987-0.774311-1.447828 0.000005 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00029088 0.00030091 0.00059179 VJTIP 0.00002427 0.00001673 0.00004099 VJTIM -0.01487666 -0.03541174 -0.05028840 ATVX -0.00293205 -0.00082552 -0.00375757 AIVX -0.10496532 -0.07970003 -0.18466535 VJAIP -0.04082454 -0.03395902 -0.07478355 VJAIM -0.03397515 -0.02851945 -0.06249460 BVATP -0.01576867 -0.00565209 -0.02142075 BVATM -0.03394860 -0.05180458 -0.08575319 BJATP -0.05743199 -0.03131534 -0.08874733 BJATM -0.06699460 -0.03524464 -0.10223924 BJAIP -0.31640714 -0.18707373 -0.50348087 BJAIM -0.12575712 -0.14507321 -0.27083033 Summed: -0.81356668 -0.63426171 -1.44782839 Reference energy: -303.6032940145 E2 (Non-variational): -1.4478283890 Shift correction: -0.0255961184 E2 (Variational): -1.4734245073 Total energy: -305.0767185218 Residual norm: 0.0000000145 Reference weight: 0.73254 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1109315126 One Inactive Excited: -0.3750601163 Two Inactive Excited: -0.9618367601 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.26867563 0.00000014 0.00000018 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.26416805 0.00000034 0.00000113 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.21870963 -0.00000456 -0.00000553 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.21133165 0.00000265 0.00000387 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.20412618 -0.00001096 -0.00001439 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.20176133 -0.00000305 -0.00000465 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.18781258 0.00000225 0.00000340 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.18096395 0.00000074 0.00000066 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.17765802 -0.00000241 -0.00000232 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.17397273 -0.00000454 -0.00000460 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.16974154 -0.00000267 -0.00000228 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.15890901 -0.00000784 -0.00000634 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.15787027 -0.00002091 -0.00002058 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.15397557 0.00000283 0.00000350 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.14769656 0.00002076 0.00001916 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.14450793 -0.00000394 -0.00000284 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.14149449 0.00002824 0.00002382 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.14094282 0.00005347 0.00004226 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.13679213 -0.00000215 -0.00000229 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.13367774 0.00000158 0.00000087 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.13256658 0.00000663 0.00000463 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.13110827 0.00000458 0.00000397 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.12646086 0.00000451 0.00000335 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.12477759 -0.00000178 -0.00000134 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.12229232 0.00000224 0.00000175 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.11865629 -0.00000178 -0.00000152 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.11791371 -0.00000430 -0.00000281 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.11591852 0.00000208 0.00000110 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.11491942 0.00000000 0.00000013 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.11359823 -0.00000676 -0.00000525 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.10822441 0.00000698 0.00000461 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.10334058 0.00001069 0.00000621 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.10101478 -0.00001456 -0.00000939 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.09543693 -0.00000279 -0.00000171 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.09432045 0.00000918 0.00000410 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.09334735 0.00000276 0.00000051 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.08357418 -0.00001693 -0.00000766 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.08069247 0.00000652 0.00000303 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.07999658 0.00003240 0.00001360 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.07811224 0.00001716 0.00000776 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.07601468 -0.00002445 -0.00000925 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.07514723 -0.00003428 -0.00001443 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.07384762 0.00000558 0.00000186 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.07242762 0.00000155 0.00000263 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.07091633 -0.00004755 -0.00001776 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.07015531 -0.00006766 -0.00002577 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.06981118 -0.00005541 -0.00001869 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.06905269 -0.00008091 -0.00003138 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.06785997 0.00002687 0.00001088 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.06676456 0.00001291 0.00000501 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.06653508 -0.00002420 -0.00000967 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.06568199 -0.00001109 -0.00000369 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.06337267 0.00001870 0.00000536 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.06193995 0.00003364 0.00001046 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.06046666 -0.00001090 -0.00000372 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.05886957 0.00000111 -0.00000004 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.05534741 -0.00000866 -0.00000222 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.05400288 0.00002087 0.00000664 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.05270875 -0.00002598 -0.00000749 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.05238648 -0.00000703 -0.00000224 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.05145552 -0.00002345 -0.00000686 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.05060755 0.00003849 0.00001046 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.04909743 0.00000037 0.00000137 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.04793530 -0.00001024 -0.00000334 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.04459621 -0.00000018 -0.00000007 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.04395060 -0.00001053 -0.00000343 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.04112415 -0.00000169 -0.00000006 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.03736504 -0.00000011 0.00000047 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.03138489 0.00000808 0.00000137 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.02614886 -0.00000387 -0.00000081 0.00000000 VJTU 1 Mu1.0071 In1.007 -0.02005629 -0.00000126 -0.00000008 0.00000000 VJTU 1 Mu1.0072 In1.007 -0.01714377 -0.00000498 -0.00000066 0.00000000 VJTU 1 Mu1.0073 In1.007 -0.01674556 0.00000615 0.00000087 0.00000000 VJTU 1 Mu1.0074 In1.007 -0.01303086 0.00000315 0.00000024 0.00000000 VJTU 1 Mu1.0075 In1.007 -0.00953123 0.00000915 0.00000062 0.00000000 VJTU 1 Mu1.0076 In1.007 -0.00722226 0.00001035 0.00000060 0.00000000 VJTU 1 Mu1.0077 In1.007 -0.00556038 0.00000162 0.00000012 0.00000000 VJTU 1 Mu1.0078 In1.007 -0.00377933 0.00002816 0.00000072 0.00000000 VJTU 1 Mu1.0079 In1.007 -0.00311203 -0.00002951 -0.00000062 0.00000000 VJTU 1 Mu1.0080 In1.007 -0.00291488 -0.00001450 -0.00000027 0.00000000 VJTU 1 Mu1.0081 In1.007 -0.00240995 -0.00002333 -0.00000035 0.00000000 VJTU 1 Mu1.0082 In1.007 -0.00196559 0.00001081 0.00000013 0.00000000 VJTU 1 Mu1.0083 In1.007 0.00710922 0.00000624 -0.00000035 0.00000000 VJTU 1 Mu1.0084 In1.007 0.00951839 0.00001599 -0.00000122 0.00000000 VJTU 1 Mu1.0085 In1.007 0.01258238 0.00001020 -0.00000083 0.00000000 VJTU 1 Mu1.0086 In1.007 0.01318575 -0.00000514 -0.00000008 0.00000000 VJTU 1 Mu1.0087 In1.007 0.01413758 -0.00002633 0.00000239 0.00000000 VJTU 1 Mu1.0088 In1.007 0.01608702 0.00005084 -0.00000806 0.00000000 VJTU 1 Mu1.0089 In1.007 0.01658656 0.00000022 0.00000072 0.00000000 VJTU 1 Mu1.0090 In1.007 0.01977413 -0.00004275 0.00000750 0.00000000 VJTU 1 Mu1.0091 In1.007 0.01991316 -0.00005956 0.00001025 0.00000000 VJTU 1 Mu1.0092 In1.007 0.02149312 -0.00001416 0.00000283 0.00000000 VJTU 1 Mu1.0093 In1.007 0.02200644 -0.00000110 -0.00000062 0.00000000 VJTU 1 Mu1.0094 In1.007 0.02575544 0.00003809 -0.00000684 0.00000000 VJTU 1 Mu1.0095 In1.007 0.03016430 0.00000256 -0.00000073 0.00000000 VJTU 1 Mu1.0096 In1.007 0.03153581 0.00000494 -0.00000028 0.00000000 VJTU 1 Mu1.0097 In1.007 0.03814484 -0.00001001 0.00000247 0.00000000 VJTU 1 Mu1.0098 In1.007 0.04719895 -0.00001035 0.00000325 0.00000000 VJTU 1 Mu1.0099 In1.007 0.05149954 0.00000287 -0.00000029 0.00000000 VJTU 1 Mu1.0100 In1.007 0.05627938 0.00002588 -0.00001064 0.00000000 VJTU 1 Mu1.0101 In1.007 0.06309020 -0.00001261 0.00000182 0.00000000 VJTU 1 Mu1.0102 In1.007 0.06446764 0.00002742 -0.00001136 0.00000000 VJTU 1 Mu1.0103 In1.007 0.06545040 0.00004771 -0.00002171 0.00000000 VJTU 1 Mu1.0104 In1.007 0.06590127 -0.00006485 0.00002701 0.00000000 VJTU 1 Mu1.0105 In1.007 0.06630623 0.00001745 -0.00000540 0.00000000 VJTU 1 Mu1.0106 In1.007 0.06771247 -0.00004763 0.00002072 0.00000000 VJTU 1 Mu1.0107 In1.007 0.06809712 -0.00008025 0.00003325 0.00000000 VJTU 1 Mu1.0108 In1.007 0.07041606 -0.00000468 0.00000280 0.00000000 VJTU 1 Mu1.0109 In1.007 0.07296730 0.00000469 -0.00000184 0.00000000 VJTU 1 Mu1.0110 In1.007 0.08005158 -0.00002680 0.00001367 0.00000000 VJTU 1 Mu1.0111 In1.007 0.08290012 -0.00000322 0.00000456 0.00000000 VJTU 1 Mu1.0112 In1.007 0.08985044 -0.00001901 0.00001005 0.00000000 VJTU 1 Mu1.0113 In1.007 0.09565722 0.00000026 0.00000086 0.00000000 VJTU 1 Mu1.0114 In1.007 0.09821472 0.00000871 -0.00000517 0.00000000 VJTU 1 Mu1.0115 In1.007 0.10376643 -0.00000188 0.00000243 0.00000000 VJTU 1 Mu1.0116 In1.007 0.11207181 0.00000346 -0.00000256 0.00000000 VJTU 1 Mu1.0117 In1.007 0.11701693 0.00001127 -0.00000859 0.00000000 VJTU 1 Mu1.0118 In1.007 0.11742368 -0.00000479 0.00000425 0.00000000 VJTU 1 Mu1.0119 In1.007 0.11867054 -0.00002866 0.00002159 0.00000000 VJTU 1 Mu1.0120 In1.007 0.12312831 0.00001255 -0.00000962 0.00000000 VJTU 1 Mu1.0121 In1.007 0.13240740 -0.00001444 0.00000520 0.00000000 VJTU 1 Mu1.0122 In1.007 0.13408639 -0.00001076 0.00000492 0.00000000 VJTU 1 Mu1.0123 In1.007 0.14109927 0.00000874 -0.00000569 0.00000000 VJTU 1 Mu1.0124 In1.007 0.14554120 0.00000676 -0.00000616 0.00000000 VJTU 1 Mu1.0125 In1.007 0.14817442 -0.00000391 0.00000556 0.00000000 VJTU 1 Mu1.0126 In1.007 0.15064749 0.00000247 -0.00000336 0.00000000 VJTU 1 Mu1.0127 In1.007 0.15471974 0.00000052 0.00000134 0.00000000 VJTU 1 Mu1.0128 In1.007 0.16163048 -0.00000791 0.00000479 0.00000000 VJTU 1 Mu1.0129 In1.007 0.16286540 0.00000239 -0.00000208 0.00000000 VJTU 1 Mu1.0130 In1.007 0.16509258 0.00000335 -0.00000039 0.00000000 VJTU 1 Mu1.0131 In1.007 0.17047747 -0.00000020 0.00000011 0.00000000 VJTU 1 Mu1.0132 In1.007 0.17149511 -0.00000511 0.00000599 0.00000000 VJTU 1 Mu1.0133 In1.007 0.17949745 -0.00000310 0.00000254 0.00000000 VJTU 1 Mu1.0134 In1.007 0.18071873 -0.00000165 0.00000084 0.00000000 VJTU 1 Mu1.0135 In1.007 0.18632088 -0.00000306 0.00000410 0.00000000 VJTU 1 Mu1.0136 In1.007 0.18732521 -0.00000344 0.00000363 0.00000000 VJTU 1 Mu1.0137 In1.007 0.18972202 -0.00001336 0.00001588 0.00000000 VJTU 1 Mu1.0138 In1.007 0.19518017 -0.00000237 0.00000008 0.00000000 VJTU 1 Mu1.0139 In1.007 0.19709449 0.00003708 -0.00004427 0.00000000 VJTU 1 Mu1.0140 In1.007 0.19748746 0.00000060 0.00000454 0.00000000 VJTU 1 Mu1.0141 In1.007 0.19805271 -0.00001000 0.00001337 0.00000000 VJTU 1 Mu1.0142 In1.007 0.19845006 -0.00000250 0.00000796 0.00000000 VJTU 1 Mu1.0143 In1.007 0.19873027 -0.00001921 0.00001852 0.00000000 VJTU 1 Mu1.0144 In1.007 0.19922252 0.00000787 -0.00000446 0.00000000 VJTU 1 Mu1.0145 In1.007 0.19929478 0.00001672 -0.00002612 0.00000000 VJTU 1 Mu1.0146 In1.007 0.19941239 -0.00001465 0.00001707 0.00000000 VJTU 1 Mu1.0147 In1.007 0.19970164 -0.00000585 0.00001351 0.00000000 VJTU 1 Mu1.0148 In1.007 0.20212040 0.00000940 -0.00001221 0.00000000 VJTU 1 Mu1.0149 In1.007 0.20328720 -0.00000329 0.00000416 0.00000000 VJTU 1 Mu1.0150 In1.007 0.20345576 0.00001229 -0.00001175 0.00000000 VJTU 1 Mu1.0151 In1.007 0.20438666 0.00001001 -0.00000806 0.00000000 VJTU 1 Mu1.0152 In1.007 0.20492886 -0.00001162 0.00001229 0.00000000 VJTU 1 Mu1.0153 In1.007 0.20689458 -0.00000815 0.00000844 0.00000000 VJTU 1 Mu1.0154 In1.007 0.20775706 -0.00000996 0.00001154 0.00000000 VJTU 1 Mu1.0155 In1.007 0.20824421 -0.00000229 0.00000279 0.00000000 VJTU 1 Mu1.0156 In1.007 0.20933691 -0.00000257 0.00000393 0.00000000 VJTU 1 Mu1.0157 In1.007 0.21144527 -0.00000778 0.00000801 0.00000000 VJTU 1 Mu1.0158 In1.007 0.21212517 0.00000587 -0.00000796 0.00000000 VJTU 1 Mu1.0159 In1.007 0.21306677 0.00000300 -0.00000255 0.00000000 VJTU 1 Mu1.0160 In1.007 0.21800911 0.00001759 -0.00002479 0.00000000 VJTU 1 Mu1.0161 In1.007 0.21934121 0.00001303 -0.00001463 0.00000000 VJTU 1 Mu1.0162 In1.007 0.22405280 -0.00000006 -0.00000143 0.00000000 VJTU 1 Mu1.0163 In1.007 0.22568560 -0.00001018 0.00001283 0.00000000 VJTU 1 Mu1.0164 In1.007 0.22774408 -0.00001114 0.00001476 0.00000000 VJTU 1 Mu1.0165 In1.007 0.22941575 0.00000785 -0.00001013 0.00000000 VJTU 1 Mu1.0166 In1.007 0.23217316 -0.00001658 0.00002145 0.00000000 VJTU 1 Mu1.0167 In1.007 0.23466518 -0.00001896 0.00002260 0.00000000 VJTU 1 Mu1.0168 In1.007 0.23770854 -0.00002723 0.00003755 0.00000000 VJTU 1 Mu1.0169 In1.007 0.24012918 0.00000250 -0.00000244 0.00000000 VJTU 1 Mu1.0170 In1.007 0.24031369 -0.00002809 0.00003067 0.00000000 VJTU 1 Mu1.0171 In1.007 0.24392546 -0.00002099 0.00002443 0.00000000 VJTU 1 Mu1.0172 In1.007 0.24524890 -0.00010269 0.00013855 -0.00000001 VJTU 1 Mu1.0173 In1.007 0.24662045 0.00002212 -0.00004289 0.00000000 VJTU 1 Mu1.0174 In1.007 0.24666815 -0.00020452 0.00026817 -0.00000005 VJTU 1 Mu1.0175 In1.007 0.24711657 0.00009388 -0.00010066 -0.00000001 VJTU 1 Mu1.0176 In1.007 0.24730699 -0.00010207 0.00016369 -0.00000002 VJTU 1 Mu1.0177 In1.007 0.24777041 0.00004313 -0.00006757 0.00000000 VJTU 1 Mu1.0178 In1.007 0.24808722 0.00001909 -0.00000835 0.00000000 VJTU 1 Mu1.0179 In1.007 0.24835594 0.00002463 -0.00003425 0.00000000 VJTU 1 Mu1.0180 In1.007 0.24961774 0.00003137 -0.00002021 0.00000000 VJTU 1 Mu1.0181 In1.007 0.25113590 0.00000781 -0.00001197 0.00000000 VJTU 1 Mu1.0182 In1.007 0.25258431 0.00003287 -0.00005185 0.00000000 VJTU 1 Mu1.0183 In1.007 0.25372688 0.00001222 -0.00001587 0.00000000 VJTU 1 Mu1.0184 In1.007 0.25461624 -0.00000171 0.00000633 0.00000000 VJTU 1 Mu1.0185 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0.00067683 0.00000028 VJTIP 1 Mu1.0027 In2.009 In2.009 -0.54373147 0.00005449 0.00008770 0.00000000 VJTIP 1 Mu1.0028 In2.009 In2.009 -0.47994815 -0.00000713 -0.00000830 0.00000000 VJTIP 1 Mu1.0029 In2.009 In2.009 -0.41318723 0.00001023 0.00001576 0.00000000 VJTIP 1 Mu1.0030 In2.009 In2.009 -0.37973244 -0.00000203 -0.00000350 0.00000000 VJTIP 1 Mu1.0031 In2.009 In2.009 -0.30165788 0.00000019 -0.00000003 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.009 -0.04430417 -0.00002974 -0.00001016 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.009 -0.02700293 0.00000522 0.00000118 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.009 0.00142101 -0.00003082 0.00000033 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.009 0.01225914 -0.00002163 0.00000181 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.009 0.06614161 -0.00001136 0.00000481 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.009 0.07783323 -0.00002389 0.00001272 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.009 0.11252925 0.00003319 -0.00002229 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.009 0.13837206 0.00002759 -0.00002980 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.010 -0.10230797 -0.00001319 0.00000328 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.010 -0.08500673 -0.00000318 -0.00001602 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.010 -0.05658279 -0.00001401 -0.00000688 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.010 -0.04574466 -0.00002060 -0.00000340 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.010 0.00813781 -0.00000287 0.00000042 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.010 0.01982943 -0.00001142 0.00000277 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.010 0.05452545 0.00003221 -0.00001926 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.010 0.08036826 0.00001401 -0.00001078 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.010 0.26438226 -0.00001953 0.00000580 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.010 0.29717476 0.00000624 0.00000352 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.011 -0.11386570 -0.00000452 -0.00000292 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.011 -0.09656445 0.00000013 -0.00000077 0.00000000 VJTIP 2 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Mu2.0002 In2.003 In1.014 -0.20999309 0.00000762 0.00003728 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.18156916 -0.00000168 -0.00003117 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.014 -0.17073102 0.00003411 0.00001250 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.014 -0.11684855 0.00001858 0.00001042 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.014 -0.10515693 0.00001084 -0.00000144 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.07046091 -0.00003084 -0.00001485 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 -0.04461810 0.00001328 0.00000330 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.014 0.13939590 -0.00000178 0.00000932 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 0.17218840 -0.00001751 0.00000883 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.22438079 0.00006388 -0.00007480 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.014 0.22448134 -0.00009673 0.00010986 -0.00000001 VJTIP 2 Mu2.0013 In2.003 In1.014 0.22554209 0.00009349 -0.00010820 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.014 0.27223528 0.00016701 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Mu2.0019 In2.003 In1.017 0.21956816 -0.00000360 -0.00000387 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.017 0.26314786 -0.00017301 0.00025804 -0.00000004 VJTIP 2 Mu2.0021 In2.003 In1.017 0.26533954 -0.00013545 0.00020951 -0.00000003 VJTIP 2 Mu2.0022 In2.003 In1.017 0.27793683 -0.00007356 0.00011016 -0.00000001 VJTIP 2 Mu2.0001 In2.004 In1.007 -0.08496710 -0.00002646 -0.00001731 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 -0.06766586 0.00000446 0.00000055 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 -0.03924192 -0.00003304 -0.00000959 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 -0.02840379 -0.00002595 -0.00000484 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.02547868 -0.00000917 0.00000155 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.03717030 -0.00002646 0.00000862 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.07186632 0.00003994 -0.00002401 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.09770913 0.00002596 -0.00002523 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.28172313 -0.00002847 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0.00023083 0.00048358 0.00000011 VJTIP 2 Mu2.0021 In2.006 In1.012 -0.35746044 -0.00001225 -0.00009074 0.00000000 VJTIP 2 Mu2.0022 In2.006 In1.012 -0.34486316 0.00014576 0.00033112 0.00000005 VJTIP 2 Mu2.0023 In2.006 In1.012 -0.28585201 -0.00000454 -0.00000315 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.012 -0.23569938 0.00000406 0.00001068 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.95141565 -0.00002936 -0.00002106 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.93411441 0.00001571 0.00001465 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.90569047 -0.00009637 -0.00008894 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.89485234 0.00001568 0.00001665 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.84096987 -0.00003578 -0.00003238 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.82927825 -0.00002102 -0.00002253 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.79458223 0.00001645 0.00001727 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.013 -0.76873942 0.00011676 0.00010591 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.013 -0.58472542 -0.00002113 -0.00003130 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.013 -0.55193292 0.00004536 0.00005994 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.013 -0.49974052 -0.00000571 -0.00007308 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.013 -0.49963997 0.00029302 0.00039877 0.00000012 VJTIP 2 Mu2.0013 In2.006 In1.013 -0.49857922 -0.00023180 -0.00026715 0.00000006 VJTIP 2 Mu2.0014 In2.006 In1.013 -0.45188603 -0.00020010 -0.00027611 0.00000006 VJTIP 2 Mu2.0015 In2.006 In1.013 -0.45090697 0.00040842 0.00058837 0.00000024 VJTIP 2 Mu2.0016 In2.006 In1.013 -0.45035159 -0.00059526 -0.00087225 0.00000052 VJTIP 2 Mu2.0017 In2.006 In1.013 -0.44135411 0.00054222 0.00071269 0.00000039 VJTIP 2 Mu2.0018 In2.006 In1.013 -0.43164922 -0.00043089 -0.00056792 0.00000024 VJTIP 2 Mu2.0019 In2.006 In1.013 -0.42775732 0.00092430 0.00115690 0.00000107 VJTIP 2 Mu2.0020 In2.006 In1.013 -0.38417762 0.00105697 0.00128074 0.00000135 VJTIP 2 Mu2.0021 In2.006 In1.013 -0.38198594 0.00040004 0.00048179 0.00000019 VJTIP 2 Mu2.0022 In2.006 In1.013 -0.36938865 0.00072485 0.00088095 0.00000064 VJTIP 2 Mu2.0023 In2.006 In1.013 -0.31037750 -0.00001081 -0.00001560 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.013 -0.26022488 0.00000788 -0.00000684 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.97662643 -0.00002113 -0.00004618 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.95932519 0.00001657 0.00002314 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.93090125 -0.00006632 -0.00013103 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.92006312 0.00001441 0.00002963 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.86618065 -0.00004077 -0.00004501 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.85448903 -0.00000932 -0.00002598 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.81979301 -0.00000198 0.00002379 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.79395020 0.00013230 0.00014101 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.014 -0.60993620 -0.00000436 0.00000715 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.014 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Mu2.0023 In2.006 In1.014 -0.33558828 -0.00000815 -0.00000683 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.014 -0.28543566 0.00002927 0.00004716 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.99352411 0.00000238 0.00000751 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.97622286 -0.00007425 -0.00009475 0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.94779892 -0.00001381 0.00000858 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.93696079 -0.00003463 -0.00005962 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.88307832 0.00000617 0.00000535 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.87138670 -0.00008598 -0.00009477 0.00000001 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.83669068 0.00001417 -0.00001629 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.81084787 0.00004631 0.00003704 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 -0.62683387 0.00001601 0.00001365 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 -0.59404137 -0.00000713 -0.00000978 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.54184897 -0.00029410 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Mu2.0013 In2.006 In1.016 -0.57014094 -0.00016428 -0.00020294 0.00000003 VJTIP 2 Mu2.0014 In2.006 In1.016 -0.52344775 -0.00052591 -0.00072259 0.00000038 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.52246869 0.00048058 0.00062695 0.00000030 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.52191331 -0.00079966 -0.00117715 0.00000094 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.51291583 0.00062886 0.00080941 0.00000051 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.50321093 -0.00080426 -0.00115445 0.00000093 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.49931903 0.00095612 0.00126785 0.00000121 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.45573934 0.00121074 0.00138744 0.00000168 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.45354765 0.00031457 0.00023217 0.00000007 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.44095037 0.00086670 0.00103679 0.00000090 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.38193922 -0.00001073 -0.00002087 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.33178659 0.00001226 -0.00000759 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -1.05342227 -0.00000850 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In1.017 -0.55389265 0.00038453 0.00053719 0.00000021 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.55291359 0.00036563 0.00054630 0.00000020 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.55235821 -0.00034557 -0.00045760 0.00000016 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.54336073 0.00028515 0.00039566 0.00000011 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.53365583 0.00051457 0.00076609 0.00000039 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.52976393 0.00039713 0.00055033 0.00000022 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.48618424 0.00041424 0.00065398 0.00000027 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.48399255 0.00037240 0.00074414 0.00000028 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.47139527 0.00020683 0.00030379 0.00000006 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.41238412 -0.00000739 0.00001358 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.36223149 0.00000927 0.00002805 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.22233217 -0.00001194 -0.00000991 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.20503093 0.00000079 0.00000156 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.17660699 0.00009191 0.00009489 0.00000001 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.16576886 -0.00000655 -0.00001038 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 -0.11188639 0.00000492 0.00000197 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.007 -0.10019477 -0.00001499 -0.00000325 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.007 -0.06549875 0.00001549 0.00000687 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.007 -0.03965594 0.00001389 0.00000290 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.007 0.14435806 -0.00001398 0.00001204 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.007 0.17715056 0.00001416 -0.00001625 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.007 0.22934296 -0.00028211 0.00037706 -0.00000011 VJTIP 2 Mu2.0012 In2.007 In1.007 0.22944351 0.00009991 -0.00013666 -0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.007 0.23050426 0.00008193 -0.00011205 -0.00000001 VJTIP 2 Mu2.0014 In2.007 In1.007 0.27719745 0.00035074 -0.00047741 -0.00000017 VJTIP 2 Mu2.0015 In2.007 In1.007 0.27817651 -0.00082132 0.00112100 -0.00000092 VJTIP 2 Mu2.0016 In2.007 In1.007 0.27873189 -0.00031889 0.00045652 -0.00000015 VJTIP 2 Mu2.0017 In2.007 In1.007 0.28772937 -0.00027118 0.00037443 -0.00000010 VJTIP 2 Mu2.0018 In2.007 In1.007 0.29743426 0.00007826 -0.00010933 -0.00000001 VJTIP 2 Mu2.0001 In2.007 In1.008 -0.23902506 0.00000138 -0.00002011 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.008 -0.22172381 -0.00003562 -0.00004744 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.19329987 -0.00005717 -0.00004844 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.18246174 -0.00001214 0.00001375 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.12857927 0.00000585 -0.00000138 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.11688765 0.00004061 0.00001551 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.08219163 0.00002829 0.00002472 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.05634882 0.00001046 0.00000533 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 0.12766518 -0.00000455 0.00000403 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 0.16045768 0.00000545 -0.00000462 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 0.21265008 0.00026976 -0.00031811 -0.00000009 VJTIP 2 Mu2.0012 In2.007 In1.008 0.21275062 0.00008956 -0.00011226 -0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.008 0.21381138 0.00009954 -0.00011620 -0.00000001 VJTIP 2 Mu2.0014 In2.007 In1.008 0.26050456 -0.00106593 0.00145385 -0.00000155 VJTIP 2 Mu2.0015 In2.007 In1.008 0.26148362 0.00008165 -0.00011886 -0.00000001 VJTIP 2 Mu2.0016 In2.007 In1.008 0.26203900 0.00033387 -0.00044168 -0.00000015 VJTIP 2 Mu2.0017 In2.007 In1.008 0.27103649 0.00001028 -0.00002123 0.00000000 VJTIP 2 Mu2.0018 In2.007 In1.008 0.28074138 0.00067290 -0.00091118 -0.00000061 VJTIP 2 Mu2.0019 In2.007 In1.008 0.28463328 0.00059654 -0.00081605 -0.00000049 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.80521683 0.00003433 0.00003919 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.78791558 0.00000182 0.00000141 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.75949165 -0.00006508 -0.00006927 0.00000000 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0.00011144 0.00013572 0.00000002 VJTIP 2 Mu2.0017 In2.007 In1.009 -0.29515529 0.00018708 0.00022127 0.00000004 VJTIP 2 Mu2.0018 In2.007 In1.009 -0.28545039 -0.00013235 -0.00015285 0.00000002 VJTIP 2 Mu2.0019 In2.007 In1.009 -0.28155849 0.00058968 0.00071555 0.00000042 VJTIP 2 Mu2.0020 In2.007 In1.009 -0.23797880 -0.00039744 -0.00044111 0.00000018 VJTIP 2 Mu2.0021 In2.007 In1.009 -0.23578711 -0.00014821 -0.00016493 0.00000002 VJTIP 2 Mu2.0022 In2.007 In1.009 -0.22318983 -0.00026466 -0.00028364 0.00000008 VJTIP 2 Mu2.0023 In2.007 In1.009 -0.16417868 0.00000741 0.00001172 0.00000000 VJTIP 2 Mu2.0024 In2.007 In1.009 -0.11402605 0.00000844 -0.00000001 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.86322063 -0.00002495 -0.00004970 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.84591938 0.00004111 0.00004088 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.81749544 0.00004165 0.00007985 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.80665731 0.00000058 -0.00000052 0.00000000 VJTIP 2 Mu2.0005 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0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.013 -0.59630597 0.00001803 0.00002107 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.013 -0.56351347 0.00000186 0.00000491 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.013 -0.51132108 0.00007000 0.00005369 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.013 -0.51122053 0.00023264 0.00036879 0.00000009 VJTIP 2 Mu2.0013 In2.007 In1.013 -0.51015978 -0.00020606 -0.00029720 0.00000006 VJTIP 2 Mu2.0014 In2.007 In1.013 -0.46346659 -0.00017641 -0.00025041 0.00000004 VJTIP 2 Mu2.0015 In2.007 In1.013 -0.46248753 0.00049465 0.00070045 0.00000035 VJTIP 2 Mu2.0016 In2.007 In1.013 -0.46193215 0.00020883 0.00026067 0.00000005 VJTIP 2 Mu2.0017 In2.007 In1.013 -0.45293466 0.00006525 0.00010235 0.00000001 VJTIP 2 Mu2.0018 In2.007 In1.013 -0.44322977 0.00020579 0.00026678 0.00000005 VJTIP 2 Mu2.0019 In2.007 In1.013 -0.43933787 -0.00087633 -0.00122688 0.00000108 VJTIP 2 Mu2.0020 In2.007 In1.013 -0.39575818 0.00039672 0.00052002 0.00000021 VJTIP 2 Mu2.0021 In2.007 In1.013 -0.39356649 0.00012770 0.00017380 0.00000002 VJTIP 2 Mu2.0022 In2.007 In1.013 -0.38096920 0.00019156 0.00025215 0.00000005 VJTIP 2 Mu2.0023 In2.007 In1.013 -0.32195806 -0.00000356 -0.00000020 0.00000000 VJTIP 2 Mu2.0024 In2.007 In1.013 -0.27180543 -0.00000678 -0.00002410 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.98820699 0.00000688 0.00000562 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.97090574 -0.00007702 -0.00009299 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.94248181 0.00000867 -0.00000919 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.93164367 0.00006758 0.00010466 0.00000001 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.87776120 -0.00005307 -0.00006826 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.86606959 -0.00005613 -0.00007845 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.83137356 0.00003903 0.00005644 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.014 -0.80553075 0.00000622 0.00001291 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 -0.62151676 -0.00000632 -0.00000373 0.00000000 VJTIP 2 Mu2.0010 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0.00000002 VJTIP 2 Mu2.0023 In2.007 In1.014 -0.34716884 0.00000956 0.00001046 0.00000000 VJTIP 2 Mu2.0024 In2.007 In1.014 -0.29701621 0.00001171 0.00002338 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.015 -1.00510466 -0.00003529 -0.00005511 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.98780342 -0.00000546 -0.00000803 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.95937948 -0.00000364 -0.00000312 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.94854135 -0.00000301 -0.00002790 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.89465888 0.00000757 0.00001377 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.88296726 0.00000214 0.00000866 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.84827124 -0.00001965 -0.00003940 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.82242843 0.00001197 0.00000892 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 -0.63841443 0.00001739 0.00002210 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.015 -0.60562193 -0.00000716 -0.00001605 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.015 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0.00000233 0.00000436 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.007 -0.22274415 0.00004533 0.00005156 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.007 -0.21190602 -0.00001006 -0.00001716 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.007 -0.15802355 -0.00000188 -0.00000433 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.007 -0.14633193 -0.00001110 -0.00000657 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.007 -0.11163591 0.00001023 0.00000925 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.007 -0.08579310 0.00000181 0.00000232 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.007 0.09822090 -0.00000765 0.00000739 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.007 0.13101340 0.00000281 -0.00000246 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.007 0.18320580 -0.00008416 0.00009243 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.007 0.18330635 -0.00000659 0.00000304 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.007 0.18436710 0.00001142 -0.00000797 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.007 0.23106029 0.00024991 -0.00031434 -0.00000008 VJTIP 2 Mu2.0015 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0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.009 -0.16016321 -0.00000311 0.00000126 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.90935779 -0.00001397 -0.00003887 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.89205654 0.00002350 0.00004581 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.86363260 0.00001811 0.00003936 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.85279447 0.00000715 0.00000736 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.79891200 0.00000412 0.00000465 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.78722038 -0.00000747 -0.00000204 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.75252436 -0.00001669 -0.00003856 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.72668155 -0.00000130 -0.00000142 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.54266755 -0.00000324 -0.00001732 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.50987505 -0.00001209 -0.00000442 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.45768266 0.00003844 0.00008135 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 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0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.92091551 0.00000903 0.00000676 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.90361427 0.00000341 0.00000513 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.87519033 -0.00000487 -0.00000416 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.86435220 -0.00001633 -0.00002292 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.81046972 0.00000150 0.00000254 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.79877811 0.00000712 0.00000932 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.76408209 -0.00000969 -0.00000898 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 -0.73823928 -0.00000633 -0.00000697 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 -0.55422528 0.00000843 0.00003675 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.011 -0.52143278 -0.00000441 -0.00000142 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.011 -0.46924038 0.00001992 0.00002655 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.011 -0.46913983 0.00007067 0.00009661 0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.011 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0.00006992 0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.48409920 0.00010164 0.00012949 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.48354382 -0.00001517 -0.00003684 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.47454633 -0.00008655 -0.00021124 0.00000002 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.46484144 -0.00016653 -0.00022514 0.00000004 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.46094954 -0.00017879 -0.00023649 0.00000004 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.41736984 -0.00044305 -0.00092581 0.00000041 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.41517816 0.00022360 0.00050591 0.00000011 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.40258087 -0.00037633 -0.00078461 0.00000030 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.34356972 0.00001328 0.00000755 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.29341710 0.00000748 -0.00001521 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.013 -1.00913337 0.00000658 0.00000707 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.99183212 0.00000509 0.00000829 0.00000000 VJTIP 2 Mu2.0003 In2.008 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Mu2.0017 In2.008 In1.014 -0.52428261 0.00005481 0.00001158 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.014 -0.51457771 0.00061753 0.00093216 0.00000058 VJTIP 2 Mu2.0019 In2.008 In1.014 -0.51068581 0.00045967 0.00067983 0.00000031 VJTIP 2 Mu2.0020 In2.008 In1.014 -0.46710612 -0.00006853 -0.00034950 0.00000002 VJTIP 2 Mu2.0021 In2.008 In1.014 -0.46491443 0.00026110 0.00048151 0.00000013 VJTIP 2 Mu2.0022 In2.008 In1.014 -0.45231715 -0.00011096 -0.00035443 0.00000004 VJTIP 2 Mu2.0023 In2.008 In1.014 -0.39330600 0.00000919 0.00000749 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.014 -0.34315337 0.00000023 -0.00002071 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.015 -1.05124182 -0.00001293 -0.00004121 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -1.03394058 0.00002465 0.00003044 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.015 -1.00551664 -0.00001493 -0.00001139 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.99467851 -0.00000885 -0.00001100 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.94079604 -0.00000289 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0.08610421 0.00000735 -0.00000466 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.007 0.11889671 -0.00002181 0.00001687 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.007 0.17108911 -0.00019613 0.00021009 -0.00000004 VJTIP 2 Mu2.0012 In2.009 In1.007 0.17118965 -0.00020509 0.00021863 -0.00000004 VJTIP 2 Mu2.0013 In2.009 In1.007 0.17225041 -0.00024641 0.00026582 -0.00000007 VJTIP 2 Mu2.0014 In2.009 In1.007 0.21894359 0.00144206 -0.00178030 -0.00000257 VJTIP 2 Mu2.0015 In2.009 In1.007 0.21992265 0.00021484 -0.00026537 -0.00000006 VJTIP 2 Mu2.0016 In2.009 In1.007 0.22047803 -0.00016827 0.00020971 -0.00000004 VJTIP 2 Mu2.0017 In2.009 In1.007 0.22947552 0.00014301 -0.00017975 -0.00000003 VJTIP 2 Mu2.0018 In2.009 In1.007 0.23918041 -0.00108571 0.00139888 -0.00000152 VJTIP 2 Mu2.0019 In2.009 In1.007 0.24307231 -0.00045314 0.00059101 -0.00000027 VJTIP 2 Mu2.0020 In2.009 In1.007 0.28665201 0.00004348 -0.00006024 0.00000000 VJTIP 2 Mu2.0021 In2.009 In1.007 0.28884369 -0.00017150 0.00023579 -0.00000004 VJTIP 2 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0.08469565 0.00003189 -0.00001230 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.007 0.08730649 -0.00004496 0.00002671 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.007 0.08858434 0.00009561 -0.00004590 0.00000000 VJTIM 1 Mu1.0006 In1.011 In1.007 0.09698558 0.00002375 -0.00001154 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.11897122 -0.00001300 0.00000942 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.00084213 -0.00012280 0.00000065 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 0.03082795 0.00001439 -0.00000265 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.008 0.06800277 -0.00012973 0.00006104 -0.00000001 VJTIM 1 Mu1.0004 In1.011 In1.008 0.07061360 0.00031898 -0.00014528 -0.00000005 VJTIM 1 Mu1.0005 In1.011 In1.008 0.07189146 -0.00051885 0.00023197 -0.00000012 VJTIM 1 Mu1.0006 In1.011 In1.008 0.08029269 -0.00007123 0.00003548 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.008 0.10227833 0.00006308 -0.00003980 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.56534964 -0.00006577 -0.00006344 0.00000000 VJTIM 1 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0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.06285023 0.00003031 0.00000890 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.03286441 -0.00000106 -0.00000001 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 0.00431040 -0.00004065 0.00000061 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 0.00692124 -0.00053033 0.00002303 -0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.008 0.00819909 -0.00014262 0.00000531 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.01660033 -0.00000280 -0.00000014 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.03858597 -0.00000369 0.00000177 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.27464547 0.00000961 -0.00000674 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.27497522 -0.00000965 0.00001073 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.27657309 -0.00003189 0.00002488 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.008 0.29056822 -0.00000488 0.00000462 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.62904200 -0.00035450 -0.00033015 0.00000012 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.59905618 0.00006027 0.00005994 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.56188137 -0.00008783 -0.00013882 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.55927053 -0.00106748 -0.00094234 0.00000101 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.55799268 0.00313007 0.00287251 0.00000899 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.54959144 0.00043821 0.00040812 0.00000018 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.52760580 -0.00038251 -0.00038984 0.00000015 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.29154631 -0.00001853 -0.00002442 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.29121655 0.00001371 0.00001572 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.28961868 -0.00002780 -0.00001130 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.27562356 0.00002191 0.00002407 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.24295302 0.00001611 0.00004186 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.24202079 -0.00003663 -0.00005946 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.24159519 -0.00009993 -0.00011415 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.22536755 0.00000392 0.00000044 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.22219255 0.00018088 0.00019092 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.22004529 -0.00013071 -0.00013167 0.00000002 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.17276348 0.00006394 0.00005721 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.17184391 -0.00018330 -0.00015236 0.00000003 VJTIM 1 Mu1.0020 In1.012 In1.009 0.09607981 -0.00016638 0.00007916 -0.00000001 VJTIM 1 Mu1.0021 In1.012 In1.009 0.09747921 0.00022879 -0.00011617 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.68704580 -0.00011250 -0.00010765 0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.65705998 0.00001559 0.00001735 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.61988517 -0.00017786 -0.00019927 0.00000004 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.61727433 0.00351965 0.00356500 0.00001255 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.61599648 0.00131206 0.00126227 0.00000166 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.60759524 0.00007157 0.00005079 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.58560960 0.00000930 0.00001565 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.34955010 -0.00001856 -0.00001434 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.34922035 -0.00004238 -0.00004025 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.34762248 -0.00005820 -0.00004914 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.33362736 -0.00000346 -0.00000706 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.30095681 -0.00000058 -0.00002267 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.30002459 -0.00001988 -0.00005355 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.29959898 0.00006439 0.00006222 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.28337135 0.00002379 0.00002065 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.28019635 0.00016010 0.00016821 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.27804909 -0.00003164 0.00003680 0.00000000 VJTIM 1 Mu1.0018 In1.012 In1.010 -0.23076728 0.00004036 0.00004544 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.010 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1 Mu1.0011 In1.012 In1.011 -0.34518508 0.00001514 0.00001692 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.011 -0.31251454 0.00002524 0.00004883 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.011 -0.31158231 -0.00003348 -0.00005818 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.011 -0.31115671 -0.00005972 -0.00006994 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.011 -0.29492907 -0.00000866 -0.00001046 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.29175407 -0.00005045 -0.00005108 0.00000000 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.28960682 0.00007904 0.00008208 0.00000001 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.24232500 -0.00002589 -0.00003588 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.24140543 -0.00014640 -0.00015192 0.00000002 VJTIM 1 Mu1.0020 In1.012 In1.011 0.02651829 -0.00010950 0.00001596 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.011 0.02791769 0.00011905 -0.00001805 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.07068284 -0.00001547 -0.00000431 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.04069702 0.00000253 0.00000052 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.00352220 -0.00023226 -0.00000466 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.007 -0.00091137 -0.00027815 -0.00000136 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.007 0.00036648 0.00006567 -0.00000013 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.00876772 0.00002765 -0.00000125 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.007 0.03075336 -0.00002240 0.00000399 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.007 0.26681286 0.00005249 -0.00005753 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.26714262 0.00000613 -0.00001639 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.26874048 -0.00001583 0.00001628 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.28273561 0.00000073 -0.00000095 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.08737573 0.00001106 0.00000035 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.05738990 -0.00000288 -0.00000078 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 -0.02021509 -0.00005683 -0.00000177 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 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0.00023275 0.00000004 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24457079 0.00025020 0.00031019 0.00000008 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.19728897 0.00111389 0.00109254 0.00000122 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19636940 -0.00132756 -0.00130082 0.00000173 VJTIM 1 Mu1.0020 In1.013 In1.009 0.07155432 0.00036691 -0.00015772 -0.00000006 VJTIM 1 Mu1.0021 In1.013 In1.009 0.07295372 0.00022211 -0.00009662 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.71157130 0.00065473 0.00065276 0.00000043 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.68158547 -0.00005630 -0.00005812 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.64441066 0.00041248 0.00033909 0.00000014 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.64179982 -0.00185448 -0.00174790 0.00000324 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.64052197 0.00334871 0.00331141 0.00001109 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.63212073 0.00047450 0.00046671 0.00000022 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.61013509 -0.00045987 -0.00045606 0.00000021 VJTIM 1 Mu1.0008 In1.013 In1.010 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Mu1.0021 In1.013 In1.010 0.01494992 0.00054914 -0.00004623 -0.00000003 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.72312902 0.00008428 0.00006844 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.69314320 -0.00001041 -0.00000862 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.65596838 0.00020183 0.00022211 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.65335755 0.00017283 0.00018091 0.00000003 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.65207970 0.00012528 0.00014000 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.64367846 0.00000056 -0.00000230 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.62169282 -0.00000070 -0.00000100 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.38563332 0.00003386 -0.00000140 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.38530356 0.00002839 -0.00001438 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.38370570 0.00000448 0.00001340 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.36971057 -0.00000019 -0.00000123 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.33704003 0.00007121 0.00007450 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.33610780 0.00009931 0.00011194 0.00000001 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.33568220 -0.00001693 -0.00002073 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.31945457 0.00000963 0.00000961 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.31627957 0.00028967 0.00031897 0.00000009 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.31413231 0.00031088 0.00033831 0.00000011 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.26685049 0.00060944 0.00068848 0.00000042 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.26593093 -0.00061912 -0.00069795 0.00000043 VJTIM 1 Mu1.0020 In1.013 In1.011 0.00199279 0.00013831 -0.00000175 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 0.00339220 0.00010478 -0.00000218 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.78682138 -0.00004473 0.00001769 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.75683556 -0.00000878 -0.00001810 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.71966075 -0.00023240 -0.00031851 0.00000007 VJTIM 1 Mu1.0004 In1.013 In1.012 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Mu1.0017 In1.013 In1.012 -0.37782467 -0.00023981 -0.00026683 0.00000006 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.33054286 0.00008200 0.00010565 0.00000001 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.32962329 0.00011164 0.00012685 0.00000001 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.06169957 0.00004282 0.00001637 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.06030017 -0.00000282 -0.00000063 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.09589362 -0.00000311 -0.00001813 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.06590780 -0.00000002 0.00000052 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.02873299 -0.00024324 -0.00004386 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.02612215 0.00069840 0.00010494 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.02484430 -0.00104920 -0.00013677 0.00000014 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.01644306 -0.00014918 -0.00001313 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00554258 0.00012015 -0.00000386 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.24160208 -0.00011352 0.00007885 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.007 0.24193183 0.00018360 -0.00013719 -0.00000003 VJTIM 1 Mu1.0010 In1.014 In1.007 0.24352970 0.00024918 -0.00018855 -0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.007 0.25752483 0.00000707 -0.00000650 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.29019537 0.00033177 -0.00032950 -0.00000011 VJTIM 1 Mu1.0013 In1.014 In1.007 0.29112759 -0.00007200 0.00006445 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.007 0.29155320 0.00064422 -0.00065549 -0.00000042 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.11258651 -0.00002645 -0.00002066 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.08260069 0.00000416 0.00000231 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.04542587 -0.00002580 -0.00000489 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.04281504 -0.00082208 -0.00020578 0.00000017 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.04153718 -0.00000155 -0.00000037 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.03313595 0.00003719 0.00000666 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.01115031 -0.00003034 -0.00000203 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.22490919 0.00004285 -0.00002037 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.22523895 -0.00014600 0.00014037 -0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.008 0.22683681 -0.00007593 0.00008242 -0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.008 0.24083194 0.00000182 -0.00000409 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.27350248 -0.00032706 0.00034354 -0.00000011 VJTIM 1 Mu1.0013 In1.014 In1.008 0.27443471 -0.00015276 0.00015497 -0.00000002 VJTIM 1 Mu1.0014 In1.014 In1.008 0.27486031 -0.00014234 0.00014591 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.29108795 -0.00003930 0.00003747 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.008 0.29426295 -0.00028544 0.00030294 -0.00000009 VJTIM 1 Mu1.0017 In1.014 In1.008 0.29641020 -0.00065300 0.00072610 -0.00000047 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.67877828 -0.00027073 -0.00021096 0.00000006 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.64879246 0.00006006 0.00005875 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.61161764 0.00075768 0.00077839 0.00000059 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.60900681 -0.00242447 -0.00239258 0.00000580 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.60772895 0.00417109 0.00399263 0.00001665 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.59932772 0.00060720 0.00059063 0.00000036 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57734208 -0.00054773 -0.00057417 0.00000031 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.34128258 -0.00010755 -0.00008539 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.34095282 0.00011178 0.00009847 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.33935496 0.00002324 0.00007660 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.32535983 0.00005762 0.00005447 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.29268929 -0.00013071 -0.00019828 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.29175706 0.00002528 0.00004295 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.29133146 -0.00039579 -0.00050880 0.00000020 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.27510382 0.00002104 -0.00000917 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.27192883 0.00030545 0.00036545 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.26978157 -0.00025731 -0.00030537 0.00000008 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.22249975 0.00138090 0.00145631 0.00000201 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.22158018 0.00145190 0.00153063 0.00000222 VJTIM 1 Mu1.0020 In1.014 In1.009 0.04634354 -0.00061206 0.00015331 -0.00000009 VJTIM 1 Mu1.0021 In1.014 In1.009 0.04774294 0.00056493 -0.00014646 -0.00000008 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.73678208 -0.00005834 -0.00004549 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.70679626 -0.00000328 -0.00000005 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.66962144 0.00023905 0.00019184 0.00000005 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.66701061 0.00543422 0.00523725 0.00002846 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.66573275 0.00009853 0.00011092 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.65733152 -0.00013013 -0.00014372 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.63534588 0.00023374 0.00024068 0.00000006 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.39928638 0.00001196 -0.00000062 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.39895662 0.00001865 0.00004766 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.39735876 -0.00000283 0.00003449 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.38336363 -0.00005952 -0.00005001 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.35069309 -0.00010313 0.00005445 -0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.34976086 0.00007995 0.00013314 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.34933526 0.00017544 0.00022474 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.33310762 -0.00000014 0.00000377 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.32993262 0.00030991 0.00041035 0.00000013 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.32778537 0.00021593 0.00028481 0.00000006 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.28050355 0.00126424 0.00143669 0.00000182 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.27958398 -0.00207530 -0.00193836 0.00000402 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.01166026 0.00312175 0.00020486 0.00000064 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.01026086 0.00025676 0.00001383 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.74833980 -0.00003153 -0.00004181 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.71835398 0.00001844 0.00002266 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.68117916 0.00027394 0.00032133 0.00000009 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.67856833 -0.00077059 -0.00082540 0.00000064 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.67729048 0.00207081 0.00202108 0.00000419 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.66888924 0.00028941 0.00028716 0.00000008 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.64690360 -0.00025747 -0.00026931 0.00000007 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.41084410 0.00001802 0.00000554 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.41051434 -0.00003815 -0.00002948 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.40891648 -0.00010401 -0.00010533 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.011 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1 Mu1.0003 In1.014 In1.012 -0.74487153 -0.00007206 -0.00007618 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.74226070 -0.00060843 -0.00049910 0.00000030 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.74098284 -0.00024045 -0.00019873 0.00000005 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.73258160 -0.00002190 -0.00002802 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.71059597 -0.00000983 -0.00001377 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.47453647 0.00004604 0.00006595 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47420671 0.00007799 0.00009976 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47260885 0.00013036 0.00011852 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.45861372 -0.00000137 0.00000295 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.42594318 -0.00006599 -0.00001768 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42501095 0.00004548 0.00007957 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42458535 -0.00005921 -0.00006905 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.40835771 -0.00001241 -0.00001173 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40518271 0.00018817 0.00021516 0.00000004 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40303545 0.00036822 0.00062095 0.00000023 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35575364 0.00011591 0.00015094 0.00000002 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35483407 -0.00012203 -0.00048864 0.00000006 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.08691035 0.00074605 0.00037477 0.00000028 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.08551095 -0.00014522 -0.00006582 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.83655766 -0.00054213 -0.00043095 0.00000023 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.80657184 0.00008307 0.00006909 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.76939702 0.00001448 -0.00005683 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.76678619 -0.00066476 -0.00051777 0.00000034 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.76550833 0.00155498 0.00142070 0.00000221 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.75710710 0.00023541 0.00021068 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.73512146 -0.00021507 -0.00018746 0.00000004 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.49906196 -0.00007473 -0.00004940 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.49873220 0.00005794 -0.00000367 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49713434 0.00000422 -0.00012351 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.48313921 -0.00000755 -0.00001581 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.45046867 0.00008978 0.00004976 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.44953644 -0.00008577 -0.00008461 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44911084 0.00008133 0.00000672 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.43288320 -0.00004516 -0.00005551 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42970820 -0.00012924 -0.00015207 0.00000002 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42756095 0.00008036 0.00006275 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.38027913 -0.00043301 -0.00054158 0.00000023 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37935956 -0.00036699 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In1.007 0.24062715 -0.00001257 0.00001796 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27329769 -0.00042166 0.00041492 -0.00000017 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27422992 0.00029471 -0.00029983 -0.00000009 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27465552 -0.00006691 0.00004459 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.007 0.29088316 -0.00003751 0.00003588 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29405816 -0.00026392 0.00027086 -0.00000007 VJTIM 1 Mu1.0017 In1.015 In1.007 0.29620542 0.00018419 -0.00018823 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.12948418 0.00011760 0.00005369 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.09949836 -0.00001197 -0.00000522 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.06232354 0.00034032 0.00011536 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.05971271 -0.00110217 -0.00040033 0.00000044 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.05843486 -0.00054057 -0.00019156 0.00000010 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.05003362 -0.00003480 -0.00000780 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.02804798 0.00000922 0.00000151 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.20801152 0.00004114 -0.00003934 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.20834128 0.00003241 -0.00003768 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.20993914 -0.00003570 0.00000606 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.22393427 -0.00001264 0.00001240 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25660481 0.00008341 -0.00009235 -0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.008 0.25753704 0.00026956 -0.00026353 -0.00000007 VJTIM 1 Mu1.0014 In1.015 In1.008 0.25796264 0.00006800 -0.00008665 -0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.008 0.27419027 -0.00000530 0.00000767 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.008 0.27736527 -0.00025841 0.00026839 -0.00000007 VJTIM 1 Mu1.0017 In1.015 In1.008 0.27951253 0.00005470 -0.00009784 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.69567595 -0.00195187 -0.00168318 0.00000329 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.66569013 0.00023205 0.00022460 0.00000005 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.62851531 -0.00093520 -0.00091124 0.00000085 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.62590448 0.00112119 0.00107947 0.00000121 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.62462663 -0.00055305 -0.00047185 0.00000026 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.61622539 -0.00008429 -0.00008294 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.59423975 0.00012169 0.00012305 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.35818025 -0.00006646 -0.00006182 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.35785049 0.00002168 0.00002614 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.35625263 -0.00013041 -0.00008301 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.34225750 -0.00004924 -0.00002868 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.30958696 0.00050574 0.00056676 0.00000029 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.30865473 -0.00042435 -0.00048154 0.00000020 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.30822913 -0.00004531 -0.00007557 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.29200150 0.00002720 0.00004603 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.28882650 0.00056248 0.00060734 0.00000034 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28667924 -0.00042647 -0.00046549 0.00000020 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.23939742 0.00006562 0.00009215 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23847786 -0.00028572 -0.00029735 0.00000008 VJTIM 1 Mu1.0020 In1.015 In1.009 0.02944586 -0.00042943 0.00007288 -0.00000003 VJTIM 1 Mu1.0021 In1.015 In1.009 0.03084527 0.00058174 -0.00010404 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.75367975 -0.00043530 -0.00029611 0.00000013 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.72369393 0.00006594 0.00004810 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.68651911 -0.00082991 -0.00078291 0.00000065 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.68390828 0.00443703 0.00425440 0.00001888 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.68263043 0.00219563 0.00213148 0.00000468 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.67422919 0.00014897 0.00015158 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.65224355 -0.00003848 -0.00004816 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.41618405 -0.00005430 -0.00006861 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41585429 -0.00014464 -0.00023236 0.00000003 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.41425643 -0.00028238 -0.00028210 0.00000008 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.40026130 0.00001063 -0.00000837 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36759076 -0.00017586 -0.00030492 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36665853 -0.00042610 -0.00048950 0.00000021 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.36623293 0.00000883 0.00004992 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.35000530 0.00004345 0.00004466 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34683030 0.00044798 0.00050219 0.00000022 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.34468304 0.00004503 0.00031560 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29740122 0.00010106 0.00012805 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29648166 0.00011555 -0.00011781 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.02855794 -0.00368223 -0.00059851 0.00000220 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.02715853 0.00061268 0.00009229 0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.76523747 -0.00138685 -0.00119513 0.00000166 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.73525165 0.00016346 0.00015154 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.69807684 0.00008738 0.00007826 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.69546600 0.00032323 0.00030480 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.69418815 -0.00015423 -0.00012393 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.68578691 -0.00001131 -0.00001126 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.66380127 0.00003867 0.00003488 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.42774177 -0.00020228 -0.00023962 0.00000005 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.42741202 0.00017321 0.00020652 0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.42581415 -0.00018820 -0.00015583 0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.41181903 0.00000506 0.00001472 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.37914849 0.00038887 0.00044389 0.00000017 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.37821626 -0.00036322 -0.00041639 0.00000015 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.37779065 -0.00006403 -0.00005123 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.36156302 0.00003522 0.00004924 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.35838802 0.00006396 0.00006551 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.35624076 0.00000843 0.00003336 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.30895895 0.00019046 0.00022101 0.00000004 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.30803938 0.00007089 0.00006007 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.04011566 -0.00054074 -0.00012296 0.00000007 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.03871626 0.00055239 0.00011965 0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.82892984 -0.00011936 -0.00004224 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.79894402 0.00001309 0.00000249 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.76176920 0.00014330 0.00010198 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.75915837 -0.00552804 -0.00491973 0.00002720 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.75788051 -0.00241643 -0.00216111 0.00000522 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.74947928 -0.00016542 -0.00012762 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.72749364 0.00002721 0.00002930 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.49143414 -0.00011080 -0.00009311 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49110438 -0.00006780 -0.00006806 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.48950652 -0.00012053 -0.00011107 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.47551139 -0.00000766 -0.00001128 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.44284085 0.00001166 -0.00003999 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44190862 -0.00006321 -0.00008267 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44148302 0.00003023 0.00004563 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.42525538 0.00001437 0.00001717 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42208039 0.00008939 0.00012387 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.41993313 0.00012000 -0.00025818 -0.00000003 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.37265131 0.00002731 0.00003172 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37173175 -0.00021521 0.00001035 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.10380802 -0.00069536 -0.00039749 0.00000028 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.10240862 0.00014177 0.00007331 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.85345533 -0.00204192 -0.00161437 0.00000330 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.82346951 0.00024338 0.00019563 0.00000005 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.78629469 0.00113715 0.00093926 0.00000107 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.78368386 -0.00075165 -0.00058282 0.00000044 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.78240601 -0.00043158 -0.00042858 0.00000018 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.77400477 0.00000363 -0.00000731 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75201913 0.00002310 0.00002140 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.51595963 -0.00029907 -0.00031659 0.00000009 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.51562987 0.00023438 0.00028407 0.00000007 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.51403201 -0.00036616 -0.00025895 0.00000009 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.50003688 0.00001858 0.00002565 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46736634 0.00018923 0.00024447 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46643411 -0.00018766 -0.00021838 0.00000004 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46600851 -0.00008235 -0.00002917 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.44978088 0.00002886 0.00003528 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44660588 -0.00055026 -0.00061183 0.00000034 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44445862 0.00044221 0.00052202 0.00000023 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39717680 0.00025790 0.00028306 0.00000007 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39625724 0.00041071 0.00045448 0.00000019 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.12833352 -0.00041817 -0.00028107 0.00000012 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.12693411 0.00037191 0.00023791 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.87866611 -0.00056275 -0.00033790 0.00000019 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.84868029 0.00005005 0.00002415 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.81150547 0.00118398 0.00101098 0.00000120 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.80889464 -0.00515523 -0.00451943 0.00002330 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.80761679 -0.00253195 -0.00220231 0.00000558 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.79921555 -0.00016723 -0.00012780 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.77722991 0.00006604 0.00006346 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.54117041 -0.00034834 -0.00037809 0.00000013 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.54084066 -0.00034622 -0.00045462 0.00000016 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.53924279 -0.00046628 -0.00041419 0.00000019 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.52524766 -0.00001803 -0.00002532 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.49257712 -0.00013689 -0.00025628 0.00000004 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.49164490 -0.00043216 -0.00048241 0.00000021 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.49121929 0.00010145 0.00018641 0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.47499166 0.00000129 0.00000243 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.47181666 -0.00048603 -0.00050530 0.00000025 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.46966940 0.00009851 -0.00019091 -0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.42238759 0.00037015 0.00042058 0.00000016 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.42146802 -0.00031090 -0.00027142 0.00000008 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.15354430 -0.00137963 -0.00109950 0.00000152 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.15214489 0.00061843 0.00045185 0.00000028 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.14224456 -0.00008641 -0.00004734 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.11225874 0.00000888 0.00000491 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.07508392 -0.00023212 -0.00009401 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.07247309 -0.00019720 -0.00008040 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.07119523 0.00012392 0.00004913 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.06279400 0.00003092 0.00000979 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.04080836 -0.00002429 -0.00000613 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.19525114 0.00002241 -0.00002589 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.19558090 0.00004429 -0.00004006 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.19717876 -0.00000156 0.00000528 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.21117389 0.00000621 -0.00000770 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.24384443 -0.00008039 0.00006409 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.24477666 -0.00014601 0.00012197 -0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.007 0.24520226 -0.00010355 0.00010230 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.007 0.26142989 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0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.90811938 0.00080139 0.00059206 0.00000047 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.87813355 -0.00012005 -0.00009217 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.84095874 -0.00052156 -0.00040569 0.00000021 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.83834791 0.00280464 0.00239587 0.00000672 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.83707005 -0.00257810 -0.00225843 0.00000582 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.82866881 -0.00042782 -0.00037454 0.00000016 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.80668318 0.00039695 0.00034878 0.00000014 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.57062368 0.00007511 0.00008552 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.57029392 0.00020266 0.00024152 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.56869606 0.00042419 0.00045988 0.00000020 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.55470093 0.00002589 0.00003238 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.52203039 -0.00008823 0.00003813 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.52109816 0.00013690 0.00012996 0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.52067256 0.00005936 0.00028562 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.50444492 0.00005712 0.00008287 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.50126992 -0.00003505 -0.00001578 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.49912266 0.00022652 0.00024087 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.45184085 -0.00029641 -0.00036285 0.00000011 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.45092128 0.00008591 0.00025672 0.00000002 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.18299756 0.00109430 0.00095046 0.00000104 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.18159816 -0.00011240 -0.00012788 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.92501705 0.00284581 0.00219568 0.00000625 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.89503123 -0.00033537 -0.00026450 0.00000009 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.85785641 -0.00075750 -0.00058694 0.00000044 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.85524558 -0.00001342 -0.00007233 0.00000000 VJTIM 1 Mu1.0005 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0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.46873852 -0.00035041 -0.00040509 0.00000014 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.46781896 -0.00021479 -0.00029689 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.19989523 -0.00096160 -0.00082345 0.00000079 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.19849583 -0.00063622 -0.00055981 0.00000036 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.17268946 0.00018008 0.00012455 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.14270364 -0.00001791 -0.00001250 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.10552882 0.00005790 0.00002786 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.10291799 -0.00005178 -0.00002034 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.10164013 -0.00010383 -0.00004911 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.09323890 -0.00000920 -0.00000499 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.07125326 0.00000275 0.00000103 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.16480624 0.00005002 -0.00003671 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.16513600 -0.00002266 0.00001220 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16673386 0.00001940 -0.00001288 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.18072899 -0.00000128 0.00000424 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.21339953 -0.00005963 0.00004698 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21433176 0.00006388 -0.00005972 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21475736 0.00022735 -0.00018491 -0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.007 0.23098500 0.00001338 -0.00001807 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23415999 -0.00021673 0.00019742 -0.00000004 VJTIM 1 Mu1.0017 In1.017 In1.007 0.23630725 0.00004877 -0.00004456 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28358907 -0.00024715 0.00027574 -0.00000007 VJTIM 1 Mu1.0019 In1.017 In1.007 0.28450863 0.00018978 -0.00020306 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.18938234 0.00003108 0.00000725 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.15939652 -0.00000421 -0.00000248 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.12222171 0.00011282 0.00007338 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.11961087 -0.00062056 -0.00042643 0.00000026 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.11833302 -0.00052681 -0.00034391 0.00000018 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.10993178 -0.00004681 -0.00002687 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.08794614 0.00002966 0.00001436 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.14811336 0.00000019 0.00000183 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.14844311 -0.00000012 0.00000110 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.15004098 0.00005316 -0.00003424 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.16403611 -0.00000007 -0.00000214 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.19670665 -0.00000083 0.00000541 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.19763887 0.00006082 -0.00005404 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.008 0.19806448 0.00007601 -0.00004387 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.21429211 -0.00001156 0.00001296 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21746711 -0.00021028 0.00018830 -0.00000004 VJTIM 1 Mu1.0017 In1.017 In1.008 0.21961437 0.00004831 -0.00004122 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.008 0.26689618 -0.00022227 0.00023877 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26781575 -0.00016602 0.00013049 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.75557411 -0.00109929 -0.00090863 0.00000100 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.72558829 0.00013704 0.00012478 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.68841348 -0.00019081 -0.00017029 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.68580264 0.00016604 0.00014751 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.68452479 0.00059184 0.00055857 0.00000033 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.67612355 0.00007974 0.00007160 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.65413791 -0.00004219 -0.00005083 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.41807841 -0.00005858 -0.00006546 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 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1 Mu1.0001 In1.017 In1.010 -0.81357791 0.00005763 0.00009241 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.78359209 0.00000625 0.00000360 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.74641728 -0.00023118 -0.00021828 0.00000005 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.74380644 0.00299108 0.00280107 0.00000838 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.74252859 0.00234665 0.00213547 0.00000501 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.73412735 0.00021400 0.00019212 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71214171 -0.00012700 -0.00010220 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.47608221 -0.00004274 -0.00003262 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.47575246 -0.00003167 -0.00001654 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.47415459 -0.00007437 -0.00004882 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.46015946 -0.00000931 -0.00000860 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.42748892 -0.00007659 -0.00002194 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.42655670 -0.00013193 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Mu1.0018 In1.017 In1.011 -0.36885711 0.00022031 0.00026894 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36793754 -0.00007218 -0.00005262 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.10001382 -0.00013096 -0.00004312 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.09861442 0.00019758 0.00007381 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.88882800 0.00003134 0.00005242 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.85884218 -0.00000905 -0.00001176 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.82166736 0.00001288 -0.00000981 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.81905653 -0.00276287 -0.00234971 0.00000649 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.81777868 -0.00224219 -0.00190813 0.00000428 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.80937744 -0.00021439 -0.00018232 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.78739180 0.00011374 0.00009063 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.55133230 -0.00002792 -0.00000053 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.55100254 0.00003432 0.00004872 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54940468 -0.00001591 -0.00001519 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.53540955 -0.00002187 -0.00001290 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.50273901 0.00008978 0.00010315 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.50180678 -0.00000622 -0.00000618 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.50138118 0.00006675 0.00005259 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.48515355 0.00000845 0.00000971 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.48197855 0.00011662 0.00013146 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47983129 -0.00015211 -0.00013541 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.43254947 0.00002934 0.00003940 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.43162991 0.00079492 0.00032504 0.00000026 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.16370619 0.00052057 0.00043410 0.00000023 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.16230678 -0.00001993 -0.00001768 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 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Mu1.0014 In1.017 In1.013 -0.52590667 0.00003934 -0.00006482 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.50967904 -0.00007458 -0.00007993 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50650404 -0.00050906 -0.00047739 0.00000024 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50435678 0.00022252 0.00020004 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.45707497 0.00000460 -0.00001830 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45615540 0.00041783 0.00053376 0.00000022 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.18823168 -0.00015814 -0.00015158 0.00000002 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.18683228 -0.00003070 -0.00001466 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.93856428 -0.00008394 -0.00002188 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.90857845 -0.00000211 -0.00000828 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.87140364 0.00045637 0.00037585 0.00000017 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.86879281 -0.00231643 -0.00199696 0.00000463 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.86751495 -0.00204225 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In1.014 -0.48228575 0.00015599 0.00016858 0.00000003 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48136618 -0.00050266 -0.00098256 0.00000049 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.21344246 -0.00199718 -0.00178216 0.00000356 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.21204306 0.00038088 0.00032560 0.00000012 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.95546195 0.00075539 0.00053103 0.00000040 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.92547613 -0.00008489 -0.00005771 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.88830131 -0.00032615 -0.00025593 0.00000008 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.88569048 0.00146401 0.00119294 0.00000175 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.88441262 0.00081049 0.00066623 0.00000054 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.87601139 0.00006019 0.00003842 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.85402575 -0.00002774 -0.00002231 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.61796625 0.00023988 0.00018647 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.61763649 0.00015593 0.00019356 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.61603863 0.00020697 0.00012945 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.60204350 -0.00003025 -0.00001156 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.56937296 -0.00004588 0.00015548 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.56844073 0.00010889 0.00012350 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.56801513 0.00008352 -0.00008167 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.55178749 -0.00003280 -0.00004529 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.54861250 0.00005215 0.00007612 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.54646524 -0.00000795 0.00003407 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.49918342 -0.00010141 -0.00011587 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49826385 -0.00027067 -0.00017897 0.00000005 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.23034013 0.00343353 0.00319135 0.00001096 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.22894073 -0.00039834 -0.00036505 0.00000015 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.98491521 -0.00178723 -0.00133377 0.00000238 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.95492939 0.00022400 0.00016797 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.91775457 0.00043429 0.00032269 0.00000014 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.91514374 -0.00071552 -0.00054576 0.00000039 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.91386589 0.00042000 0.00033175 0.00000014 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.90546465 0.00010541 0.00008278 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.88347901 -0.00007359 -0.00005712 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.64741951 -0.00028130 -0.00021825 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.64708975 0.00019584 0.00013660 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.64549189 -0.00027397 -0.00021238 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.63149676 0.00001515 0.00001546 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.59882622 0.00024232 0.00015262 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.59789399 -0.00018011 -0.00020340 0.00000004 VJTIM 1 Mu1.0014 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0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.04709945 -0.00040125 -0.00009743 0.00000004 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.03869822 -0.00003970 -0.00000778 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.01671258 0.00003189 0.00000283 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.21934692 -0.00014632 0.00013308 -0.00000002 VJTIM 1 Mu1.0009 In2.006 In2.003 0.21967668 0.00009759 -0.00006525 -0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.003 0.22127454 0.00014312 -0.00012622 -0.00000002 VJTIM 1 Mu1.0011 In2.006 In2.003 0.23526967 0.00000604 -0.00000309 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.003 0.26794021 -0.00000158 0.00000581 0.00000000 VJTIM 1 Mu1.0013 In2.006 In2.003 0.26887244 -0.00027291 0.00028515 -0.00000008 VJTIM 1 Mu1.0014 In2.006 In2.003 0.26929804 0.00038502 -0.00037688 -0.00000015 VJTIM 1 Mu1.0015 In2.006 In2.003 0.28552567 0.00001196 -0.00000100 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.003 0.28870067 -0.00069538 0.00076288 -0.00000053 VJTIM 1 Mu1.0017 In2.006 In2.003 0.29084793 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0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.73295564 -0.00025143 -0.00022496 0.00000006 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.72455440 -0.00002053 -0.00001353 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.70256876 0.00002548 0.00002521 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.46650926 -0.00004189 -0.00006592 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.46617950 -0.00001840 -0.00003473 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.46458164 0.00008649 0.00009960 0.00000001 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.45058651 0.00000198 0.00000159 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.005 -0.41791597 -0.00004914 -0.00007115 0.00000000 VJTIM 1 Mu1.0013 In2.006 In2.005 -0.41698374 0.00005129 0.00000799 0.00000000 VJTIM 1 Mu1.0014 In2.006 In2.005 -0.41655814 -0.00003384 -0.00001750 0.00000000 VJTIM 1 Mu1.0015 In2.006 In2.005 -0.40033051 -0.00002050 -0.00002622 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.005 -0.39715551 -0.00036782 -0.00059305 0.00000022 VJTIM 1 Mu1.0017 In2.006 In2.005 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0.00076252 0.00000061 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.68222759 0.00024177 0.00020966 0.00000005 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.67382636 -0.00002352 -0.00000918 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.65184072 0.00001923 0.00001831 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.41578122 0.00007699 0.00015770 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.41545146 -0.00001274 0.00000606 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.004 -0.41385360 -0.00021361 -0.00021585 0.00000005 VJTIM 1 Mu1.0011 In2.007 In2.004 -0.39985847 -0.00002468 -0.00003036 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.004 -0.36718793 0.00039874 0.00044999 0.00000018 VJTIM 1 Mu1.0013 In2.007 In2.004 -0.36625570 0.00022876 0.00037537 0.00000009 VJTIM 1 Mu1.0014 In2.007 In2.004 -0.36583010 -0.00015556 -0.00019650 0.00000003 VJTIM 1 Mu1.0015 In2.007 In2.004 -0.34960247 0.00000314 -0.00000632 0.00000000 VJTIM 1 Mu1.0016 In2.007 In2.004 -0.34642747 -0.00009913 -0.00038200 0.00000004 VJTIM 1 Mu1.0017 In2.007 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0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.47776006 -0.00005284 -0.00004386 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.47616220 0.00011259 0.00010160 0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.46216707 0.00000709 0.00000603 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.005 -0.42949653 -0.00004723 -0.00006151 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.42856430 -0.00002147 -0.00007802 0.00000000 VJTIM 1 Mu1.0014 In2.007 In2.005 -0.42813870 -0.00002233 -0.00000621 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.005 -0.41191106 -0.00000188 -0.00001185 0.00000000 VJTIM 1 Mu1.0016 In2.007 In2.005 -0.40873606 0.00007943 -0.00027693 -0.00000002 VJTIM 1 Mu1.0017 In2.007 In2.005 -0.40658881 0.00009447 0.00009721 0.00000001 VJTIM 1 Mu1.0018 In2.007 In2.005 -0.35930699 0.00023588 0.00002139 0.00000001 VJTIM 1 Mu1.0019 In2.007 In2.005 -0.35838742 0.00002891 0.00003490 0.00000000 VJTIM 1 Mu1.0020 In2.007 In2.005 -0.09046370 0.00010066 0.00004707 0.00000000 VJTIM 1 Mu1.0021 In2.007 In2.005 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1 Mu1.0013 In2.007 In2.006 -0.49204021 0.00015888 0.00031279 0.00000005 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.49161461 -0.00001420 -0.00003491 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.47538698 0.00000181 0.00000654 0.00000000 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.47221198 -0.00005810 0.00023916 -0.00000001 VJTIM 1 Mu1.0017 In2.007 In2.006 -0.47006472 0.00041146 0.00045539 0.00000019 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.42278290 -0.00035777 -0.00030807 0.00000011 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.42186334 0.00035385 0.00040275 0.00000014 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.15393962 -0.00052703 -0.00039645 0.00000021 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.15254021 0.00129873 0.00103058 0.00000134 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.17586650 0.00003630 0.00002807 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.14588067 -0.00000423 -0.00000288 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.10870586 0.00075932 0.00047580 0.00000036 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.10609502 -0.00012765 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0.23313022 0.00010348 -0.00009610 -0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.003 0.28041203 -0.00006200 0.00001129 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.003 0.28133160 -0.00004681 0.00005213 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.79941408 -0.00026835 -0.00021675 0.00000006 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.76942826 0.00003087 0.00002623 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.73225344 -0.00381748 -0.00357450 0.00001365 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.72964261 0.00041444 0.00038936 0.00000016 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.72836476 -0.00022171 -0.00021277 0.00000005 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.71996352 -0.00006175 -0.00006439 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.69797788 0.00004357 0.00004477 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.46191838 0.00003177 0.00002014 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.46158862 -0.00002211 -0.00001076 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.004 -0.45999076 -0.00017961 -0.00013964 0.00000003 VJTIM 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0.00032793 0.00000009 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.20007678 -0.00037432 -0.00032205 0.00000012 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.19867737 0.00220761 0.00191944 0.00000424 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.93677915 -0.00008984 -0.00005695 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.90679333 0.00000923 0.00000749 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.86961851 0.00159894 0.00133118 0.00000213 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.86700768 -0.00019218 -0.00015949 0.00000003 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.86572982 -0.00008017 -0.00005884 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.85732859 0.00000489 0.00000861 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.83534295 0.00000075 0.00000057 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.59928345 0.00025724 0.00028512 0.00000007 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.59895369 0.00011778 0.00007615 0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.59735583 -0.00012622 -0.00010836 0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.007 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0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.003 0.21886627 0.00033152 -0.00029605 -0.00000010 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22101352 -0.00031130 0.00027720 -0.00000009 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26829534 -0.00004086 0.00004017 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.26921491 -0.00005327 0.00005276 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.81153077 0.00078843 0.00057459 0.00000045 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.78154495 -0.00010012 -0.00007649 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.74437014 0.00169412 0.00147458 0.00000250 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.74175930 -0.00124291 -0.00106657 0.00000133 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.74048145 -0.00043664 -0.00037883 0.00000017 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.73208021 -0.00001368 -0.00000941 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.71009457 -0.00002339 -0.00002000 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.47403507 0.00009871 0.00011882 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.004 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0.00014272 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.60758618 0.00005125 0.00004944 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.59135855 -0.00000840 -0.00000759 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58818355 -0.00023087 -0.00021587 0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.58603629 0.00021923 0.00021007 0.00000005 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53875447 0.00004009 0.00002692 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53783491 0.00003849 0.00003807 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.26991119 0.00008000 0.00008538 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.26851178 0.00009619 0.00008580 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.19909611 -0.15537841 0.03715312 -0.00577279 VJTIM 2 Mu2.0004 In2.001 In1.004 4.19412469 0.13004779 -0.03112671 -0.00404796 VJTIM 2 Mu2.0006 In2.001 In1.004 4.19599203 -0.13088232 0.03131299 -0.00409832 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16591819 0.13878617 -0.03353883 -0.00465473 VJTIM 2 Mu2.0022 In2.002 In1.005 4.21418801 -0.11418281 0.02727415 -0.00311424 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21434711 -0.10632326 0.02540604 -0.00270125 VJTIM 2 Mu2.0001 In2.003 In1.009 0.06596598 -0.00004857 0.00001793 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 0.06734283 -0.00015196 0.00005748 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.009 0.09721426 0.00001595 -0.00000852 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.13523222 0.00012821 -0.00009441 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.009 0.13661298 0.00068988 -0.00054514 -0.00000038 VJTIM 2 Mu2.0006 In2.003 In1.009 0.13709956 -0.00014533 0.00011977 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.009 0.16626191 -0.00008385 0.00007577 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.009 0.20636591 -0.00008478 0.00008883 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.00796218 -0.00001174 0.00000094 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.00933903 0.00000003 -0.00000035 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.03921046 0.00000193 -0.00000046 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.07722842 -0.00060781 0.00029342 -0.00000018 VJTIM 2 Mu2.0005 In2.003 In1.010 0.07860919 0.00032787 -0.00015308 -0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.010 0.07909576 0.00031755 -0.00015755 -0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.010 0.10825811 -0.00001336 0.00000710 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14836212 0.00177166 -0.00148975 -0.00000264 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.00359555 -0.00003818 -0.00000086 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.00221870 -0.00011699 -0.00000164 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.02765274 0.00001570 -0.00000260 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.06567069 0.00002841 -0.00000835 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06705146 0.00062292 -0.00026210 -0.00000016 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06753803 -0.00012491 0.00005873 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.011 0.09670039 -0.00006081 0.00003619 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.13680439 0.00012532 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Mu2.0014 In2.003 In1.013 0.29732269 -0.00000118 0.00002226 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.013 0.29864946 -0.00030572 0.00035284 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.11702418 0.00011980 0.00008210 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.11564733 0.00000418 -0.00000222 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.08577590 -0.00000274 -0.00000140 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.04775795 -0.00026834 -0.00007155 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.04637718 0.00054119 0.00013114 0.00000007 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.04589061 -0.00042142 -0.00012185 0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.01672825 -0.00002995 -0.00000257 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.02337575 -0.00173321 0.00025542 -0.00000044 VJTIM 2 Mu2.0009 In2.003 In1.014 0.22211486 -0.00014103 0.00011575 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.014 0.22260817 0.00004929 -0.00003583 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.22420170 0.00019155 -0.00016381 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.014 0.23862636 0.00000693 -0.00000550 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.27039563 -0.00013291 0.00013678 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27211191 -0.00009051 0.00008448 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.014 0.27343868 -0.00041866 0.00041693 -0.00000017 VJTIM 2 Mu2.0016 In2.003 In1.014 0.29025071 0.00001460 0.00000201 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29138387 -0.00024858 0.00028818 -0.00000007 VJTIM 2 Mu2.0018 In2.003 In1.014 0.29371108 0.00024333 -0.00025343 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.13392186 0.00002005 0.00001016 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.13254501 -0.00012713 -0.00007958 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.10267357 0.00000839 0.00000451 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.06465562 -0.00166687 -0.00062257 0.00000104 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.06327485 0.00074539 0.00027381 0.00000020 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.06278828 0.00030578 0.00010094 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.03362592 -0.00000879 -0.00000180 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.00647808 0.00044992 -0.00001817 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.015 0.20521719 0.00017902 -0.00016804 -0.00000003 VJTIM 2 Mu2.0010 In2.003 In1.015 0.20571049 0.00020126 -0.00019247 -0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.015 0.20730403 0.00010209 -0.00008724 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.015 0.22172869 0.00000330 -0.00000228 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.25349795 0.00026964 -0.00026211 -0.00000007 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25521423 0.00043009 -0.00041561 -0.00000018 VJTIM 2 Mu2.0015 In2.003 In1.015 0.25654100 -0.00008334 0.00008739 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.27335304 0.00000560 -0.00001560 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27448620 0.00029819 -0.00033516 -0.00000010 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27681340 0.00020056 -0.00019270 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.16337512 -0.00003983 -0.00003492 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.16199827 -0.00004329 -0.00004914 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.13212684 0.00000578 0.00000392 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.09410888 0.00076514 0.00041645 0.00000032 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.09272811 0.00083063 0.00042689 0.00000035 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.09224154 -0.00011918 -0.00004550 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.06307918 -0.00011483 -0.00004053 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.02297518 0.00007688 0.00001127 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.17576393 -0.00011863 0.00010019 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.016 0.17625723 0.00000087 0.00000278 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.17785076 0.00010688 -0.00008976 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.19227543 -0.00000198 0.00000071 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.22404469 -0.00014429 0.00013026 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.016 0.22576097 -0.00003442 0.00003124 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.016 0.22708774 -0.00021423 0.00021119 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.016 0.24389978 -0.00001534 0.00001515 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.016 0.24503293 -0.00034635 0.00033251 -0.00000012 VJTIM 2 Mu2.0018 In2.003 In1.016 0.24736014 0.00016738 -0.00016504 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.016 0.29331022 -0.00045353 0.00047551 -0.00000022 VJTIM 2 Mu2.0020 In2.003 In1.016 0.29687855 0.00045769 -0.00050350 -0.00000023 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.19382002 0.00002664 0.00002108 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.19244317 -0.00007494 -0.00006677 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.16257173 0.00000790 0.00000593 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.12455378 -0.00080511 -0.00054396 0.00000044 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.12317301 0.00069949 0.00046181 0.00000032 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.12268644 0.00004034 0.00002112 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.09352408 -0.00003956 -0.00001995 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.05342008 -0.00023994 -0.00007891 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.017 0.14531903 -0.00000009 -0.00000309 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.14581233 0.00010125 -0.00007754 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14740586 0.00005719 -0.00005140 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.16183053 -0.00000470 0.00000509 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.19359979 -0.00006392 0.00006674 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19531607 0.00012741 -0.00010461 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19664284 -0.00023674 0.00020480 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.017 0.21345488 -0.00000515 0.00001751 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21458803 0.00011971 -0.00009970 -0.00000001 VJTIM 2 Mu2.0018 In2.003 In1.017 0.21691524 0.00017675 -0.00015480 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26286532 -0.00007765 0.00013068 -0.00000001 VJTIM 2 Mu2.0020 In2.003 In1.017 0.26643365 0.00013255 -0.00013710 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.02530305 -0.00005817 0.00000738 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.02667990 -0.00018749 0.00002525 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.05655133 0.00001632 -0.00000554 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.09456929 0.00008999 -0.00003407 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.007 0.09595006 0.00039252 -0.00017068 -0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.007 0.09643663 -0.00016827 0.00010122 -0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12559898 -0.00004211 0.00002914 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.16570298 -0.00023814 0.00021510 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.008 0.00861016 -0.00001301 0.00000098 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.00998701 -0.00000917 -0.00000021 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.03985845 0.00000017 0.00000022 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.07787640 -0.00034556 0.00017088 -0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.008 0.07925717 0.00001495 0.00000728 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 0.07974374 0.00067425 -0.00033259 -0.00000022 VJTIM 2 Mu2.0007 In2.004 In1.008 0.10890610 0.00001178 -0.00000890 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.14901010 0.00178744 -0.00150777 -0.00000270 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.55758161 0.00031349 0.00030537 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.55620476 0.00088595 0.00085253 0.00000076 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.52633332 -0.00010125 -0.00010884 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.48831537 -0.00070365 -0.00066996 0.00000047 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.48693460 -0.00254729 -0.00251666 0.00000641 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.48644803 0.00039297 0.00045503 0.00000018 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45728567 0.00032090 0.00035016 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.41718167 0.00036763 0.00040089 0.00000015 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21844256 0.00000873 0.00001011 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.21794926 -0.00003342 -0.00002289 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21635572 0.00007659 0.00002845 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.20193106 0.00004422 0.00002513 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.17016180 0.00005099 0.00005017 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16844552 -0.00010423 -0.00008040 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16711875 -0.00015871 -0.00009555 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.15030671 -0.00000867 0.00001093 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14917355 -0.00004501 -0.00005638 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.14684635 0.00006861 0.00007603 0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.10089627 -0.00007705 -0.00005301 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.09732794 0.00012748 0.00007651 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.009 0.12108375 0.00001665 -0.00001069 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.16935357 -0.00027159 0.00023318 -0.00000006 VJTIM 2 Mu2.0023 In2.004 In1.009 0.17058212 0.00026340 -0.00022999 -0.00000006 VJTIM 2 Mu2.0024 In2.004 In1.009 0.21884877 -0.00007418 0.00007624 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.61558541 -0.00041076 -0.00039975 0.00000016 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.61420856 0.00013630 0.00011714 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.58433712 0.00000137 0.00000387 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.54631917 0.00264400 0.00288981 0.00000764 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54493840 -0.00084551 -0.00086127 0.00000073 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54445183 -0.00278043 -0.00302493 0.00000841 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.51528947 -0.00000924 -0.00001985 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47518547 -0.00805642 -0.00886634 0.00007143 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.27644636 0.00006594 0.00004706 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.27595306 0.00005599 0.00003690 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.27435952 0.00002320 0.00001821 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.25993486 -0.00001112 -0.00001074 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.22816559 -0.00001168 0.00002149 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.22644932 0.00001686 0.00005393 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.22512255 0.00012652 0.00012729 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.20831051 0.00002550 0.00000907 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.20717735 -0.00020480 -0.00017281 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.20485015 -0.00019242 -0.00015928 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.15890006 -0.00062940 -0.00061274 0.00000039 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.15533174 -0.00061175 -0.00058304 0.00000036 VJTIM 2 Mu2.0021 In2.004 In1.010 0.06307995 -0.00024420 0.00010345 -0.00000003 VJTIM 2 Mu2.0022 In2.004 In1.010 0.11134977 0.00076413 -0.00044795 -0.00000034 VJTIM 2 Mu2.0023 In2.004 In1.010 0.11257832 0.00071328 -0.00041710 -0.00000030 VJTIM 2 Mu2.0024 In2.004 In1.010 0.16084497 0.00351570 -0.00304088 -0.00001069 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.62714313 0.00019704 0.00018982 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.62576628 0.00065649 0.00062455 0.00000041 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.59589485 -0.00007057 -0.00007109 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.55787689 -0.00031026 -0.00030116 0.00000009 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55649612 -0.00240144 -0.00248807 0.00000597 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55600955 0.00018373 0.00022014 0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.52684719 0.00028437 0.00030648 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48674319 -0.00054727 -0.00058591 0.00000032 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28800408 -0.00001295 0.00001086 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28751078 -0.00001828 -0.00003772 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28591725 0.00012992 0.00010209 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.27149258 0.00002510 0.00002244 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.23972332 0.00004776 0.00007662 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23800704 -0.00008339 -0.00009716 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23668027 -0.00005231 -0.00002453 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.21986823 0.00006475 0.00006663 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21873508 0.00018002 0.00017407 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21640787 -0.00019782 -0.00018583 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17045779 0.00050112 0.00043319 0.00000022 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16688946 -0.00048164 -0.00042807 0.00000021 VJTIM 2 Mu2.0021 In2.004 In1.011 0.05152222 0.00000402 -0.00000059 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.09979205 0.00023787 -0.00011837 -0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.011 0.10102060 -0.00024768 0.00012478 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.14928725 0.00001265 -0.00001887 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.69083549 -0.00022844 -0.00023252 0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.68945864 0.00033804 0.00032878 0.00000011 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.65958721 -0.00002399 -0.00002437 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.62156926 0.00127689 0.00136189 0.00000174 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.62018849 -0.00103690 -0.00105222 0.00000109 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.61970192 0.00261392 0.00254677 0.00000666 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.59053956 0.00006083 0.00005833 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55043556 0.01014161 0.01048675 0.00010635 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35169645 0.00000160 -0.00000750 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35120315 -0.00000559 -0.00002111 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.34960961 0.00008638 0.00007127 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.33518495 0.00001238 0.00001285 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30341568 -0.00003841 -0.00005732 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30169941 -0.00003454 -0.00007016 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30037264 0.00014544 0.00013927 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.28356060 -0.00000333 0.00000021 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28242744 -0.00006403 -0.00005979 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28010024 0.00000329 -0.00007635 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23415015 0.00004054 0.00000372 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23058183 -0.00028946 -0.00004473 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.01217014 -0.00005869 -0.00000534 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.03609968 0.00030428 -0.00005927 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.012 0.03732823 0.00081372 -0.00018461 -0.00000015 VJTIM 2 Mu2.0024 In2.004 In1.012 0.08559488 0.00046559 -0.00022755 -0.00000011 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.71536099 0.00024966 0.00024215 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.71398414 0.00058948 0.00058883 0.00000035 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.68411270 -0.00005908 -0.00006013 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.64609475 -0.00103056 -0.00106486 0.00000110 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64471398 -0.00357733 -0.00349502 0.00001250 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.64422741 0.00020918 0.00014216 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.61506505 0.00044418 0.00043868 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.57496105 -0.00049449 -0.00050530 0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.37622194 -0.00001682 0.00001914 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.37572864 -0.00003391 -0.00006570 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37413510 0.00015728 0.00016723 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35971044 0.00002769 0.00003564 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.32794118 0.00016381 0.00017005 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32622490 -0.00006769 -0.00007570 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32489813 0.00026727 0.00023554 0.00000006 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.30808609 0.00007643 0.00007831 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.30695293 0.00027221 0.00035332 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30462573 -0.00026652 -0.00035205 0.00000009 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25867565 0.00105411 0.00114755 0.00000121 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25510732 -0.00099544 -0.00110124 0.00000110 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.03669563 0.00002733 0.00000647 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 0.01157419 0.00049470 -0.00003196 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.013 0.01280274 -0.00072050 0.00005233 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.013 0.06106939 0.00008665 -0.00003452 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.74057177 -0.00067593 -0.00060635 0.00000041 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.73919492 0.00024737 0.00022461 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.70932348 0.00001260 0.00001110 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.67130553 0.00135348 0.00125276 0.00000170 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.66992476 -0.00236066 -0.00217863 0.00000514 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.66943819 0.00315434 0.00313513 0.00000989 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.64027583 0.00018892 0.00017371 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.60017183 0.00790507 0.00814234 0.00006437 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.40143272 0.00000949 0.00005075 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.40093942 -0.00000936 -0.00000492 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.39934589 0.00013648 0.00011726 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.38492122 0.00001637 0.00001309 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.35315196 0.00000437 0.00009798 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.35143568 0.00028580 0.00030910 0.00000009 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.35010891 0.00030744 0.00037547 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.33329687 0.00001995 0.00000791 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.33216372 -0.00007347 -0.00017049 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32983651 -0.00004400 -0.00012881 0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.28388643 0.00069466 0.00055031 0.00000038 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28031810 -0.00042093 -0.00029515 0.00000012 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.06190641 -0.00052892 -0.00016947 0.00000009 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.01363659 0.00100345 0.00007645 0.00000008 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.01240804 -0.00226628 -0.00015906 0.00000036 VJTIM 2 Mu2.0024 In2.004 In1.014 0.03585861 0.00263110 -0.00057829 -0.00000152 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.75746944 -0.00118239 -0.00101993 0.00000121 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.75609259 0.00121974 0.00103972 0.00000127 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.72622116 -0.00008180 -0.00007207 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.68820320 0.00662033 0.00625870 0.00004143 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.68682243 -0.00316894 -0.00304868 0.00000966 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68633586 -0.00128089 -0.00118759 0.00000152 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.65717351 0.00007984 0.00007928 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.61706950 -0.00204890 -0.00204400 0.00000419 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41833039 0.00006699 -0.00005304 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41783709 0.00001227 -0.00005446 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41624356 0.00028075 0.00025422 0.00000007 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.40181890 0.00004081 0.00004819 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.37004963 -0.00047796 -0.00057290 0.00000027 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36833335 -0.00068078 -0.00072318 0.00000049 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36700658 0.00020344 0.00016121 0.00000003 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.35019455 -0.00002595 0.00000080 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34906139 -0.00063821 -0.00039815 0.00000025 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34673418 -0.00046644 -0.00048861 0.00000023 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.30078410 0.00047154 0.00068680 0.00000032 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29721577 0.00009017 -0.00001685 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.07880409 0.00007284 -0.00001338 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.03053427 0.00031368 0.00005686 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.02930571 0.00431613 0.00072401 0.00000312 VJTIM 2 Mu2.0024 In2.004 In1.015 0.01896094 -0.00187610 0.00021327 -0.00000040 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.78692270 0.00074907 0.00066122 0.00000050 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.78554585 0.00072001 0.00068942 0.00000050 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.75567442 -0.00008911 -0.00008357 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.71765647 -0.00317243 -0.00299761 0.00000951 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.71627570 -0.00390074 -0.00367155 0.00001432 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.71578913 0.00048552 0.00041171 0.00000020 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.68662677 0.00057399 0.00054323 0.00000031 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.64652277 -0.00037266 -0.00037019 0.00000014 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.44778366 -0.00006629 -0.00000583 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.44729036 -0.00003910 -0.00004400 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.44569682 0.00016614 0.00014542 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.43127216 0.00004225 0.00004522 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.39950289 0.00024737 0.00023127 0.00000006 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.39778662 0.00005684 -0.00003014 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.39645985 -0.00000339 -0.00017934 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.37964781 0.00010444 0.00014047 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.37851465 0.00062821 0.00064132 0.00000040 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.37618744 -0.00023450 -0.00029817 0.00000007 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.33023736 0.00091526 0.00127195 0.00000116 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.32666904 -0.00112784 -0.00134440 0.00000152 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.10825735 -0.00001506 0.00000295 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.05998753 0.00007256 0.00002460 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.05875898 -0.00131772 -0.00040884 0.00000054 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.01049233 -0.00182065 -0.00010996 0.00000020 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.81736760 -0.00065086 -0.00054557 0.00000036 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.81599075 0.00091055 0.00075965 0.00000069 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.78611932 -0.00006578 -0.00005336 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.74810137 0.00341625 0.00312515 0.00001068 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.74672060 -0.00316442 -0.00288352 0.00000912 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.74623403 0.00022794 0.00022754 0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.71707167 0.00020894 0.00018590 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.67696767 0.00116504 0.00114108 0.00000133 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.47822856 0.00004579 0.00003942 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.47773526 -0.00001615 -0.00005654 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47614172 0.00029778 0.00023115 0.00000007 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.46171706 0.00003309 0.00003420 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.42994779 -0.00014738 -0.00002971 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42823152 -0.00019103 -0.00016727 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42690474 0.00034108 0.00030485 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41009271 0.00004932 0.00003685 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40895955 -0.00028441 -0.00027072 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.40663234 -0.00039042 -0.00040264 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.36068226 0.00061638 0.00030898 0.00000019 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.35711394 -0.00019336 -0.00022900 0.00000004 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.13870225 0.00000851 -0.00000542 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.09043243 0.00090162 0.00037442 0.00000034 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.08920388 0.00039758 0.00017587 0.00000007 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.04093723 0.00408964 0.00094813 0.00000388 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.03700555 0.00003641 0.00000785 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.03562870 0.00013510 0.00002797 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.00575726 -0.00001567 -0.00000053 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.03226069 0.00019957 -0.00003647 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.03364146 0.00033145 -0.00003393 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03412803 0.00011809 -0.00003352 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.007 0.06329039 -0.00004498 0.00001331 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.10339439 -0.00027925 0.00016959 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.05369843 0.00005405 0.00001836 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.05232158 -0.00001127 -0.00000365 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.02245015 -0.00000212 -0.00000031 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.01556781 -0.00002997 0.00000021 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01694857 0.00017325 -0.00001067 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01743515 -0.00033876 0.00004037 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.008 0.04659750 -0.00001887 0.00000372 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.08670150 0.00211243 -0.00111011 -0.00000235 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28544061 -0.00005427 0.00005733 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28593392 -0.00005215 0.00005513 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28752745 0.00002794 -0.00002900 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.61989020 -0.00012097 -0.00011799 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.61851335 -0.00030911 -0.00029348 0.00000009 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.58864192 0.00005678 0.00005800 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.55062397 -0.00121155 -0.00119638 0.00000145 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.54924320 -0.00286299 -0.00258758 0.00000741 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.54875663 -0.00020357 -0.00026102 0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.51959427 0.00038083 0.00038895 0.00000015 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.47949027 0.00042169 0.00043936 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28075116 -0.00001497 -0.00001620 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.28025786 0.00002247 0.00002001 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.27866432 -0.00002333 -0.00000785 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.26423966 0.00001372 0.00001522 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23247039 -0.00002916 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Mu2.0015 In2.005 In1.010 -0.28743114 0.00005641 0.00003243 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.27061911 -0.00001857 -0.00001115 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.26948595 -0.00003054 0.00003969 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.26715874 0.00007192 0.00007655 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.22120866 0.00018005 -0.00004079 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.21764033 0.00007918 0.00011572 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.010 0.00077135 0.00004541 -0.00000026 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.04904117 -0.00080069 0.00023629 -0.00000019 VJTIM 2 Mu2.0023 In2.005 In1.010 0.05026973 -0.00022755 0.00006024 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.010 0.09853637 -0.00049966 0.00027635 -0.00000014 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.68945173 -0.00011854 -0.00009419 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.68807488 -0.00043257 -0.00033903 0.00000015 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.65820344 0.00006380 0.00005432 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.62018549 -0.00041038 -0.00040770 0.00000017 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.61880472 -0.00167644 -0.00147888 0.00000248 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.61831815 0.00013533 0.00007464 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.58915579 0.00021559 0.00020713 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.54905179 -0.00065180 -0.00066210 0.00000043 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.35031268 -0.00001291 -0.00004603 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.34981938 0.00002886 0.00005846 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.34822584 -0.00006325 -0.00004273 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.33380118 0.00001036 0.00001119 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.30203192 -0.00003036 -0.00005438 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.30031564 0.00004065 0.00006327 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.29898887 0.00003058 0.00002512 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.28217683 -0.00001449 -0.00001635 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.28104367 -0.00009125 -0.00009181 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.27871647 0.00007241 0.00007220 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.23276639 -0.00005552 -0.00007613 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.22919806 0.00008722 0.00010199 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.01078637 0.00000057 0.00000009 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 0.03748345 0.00009099 -0.00001763 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.011 0.03871200 -0.00009043 0.00001845 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.08697865 -0.00000225 0.00000087 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.75314409 -0.00019140 -0.00004148 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.75176724 0.00004780 0.00000431 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.72189581 0.00000386 0.00000270 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.68387785 0.00096898 0.00083582 0.00000081 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.68249708 -0.00051269 -0.00046777 0.00000024 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.68201051 -0.00101284 -0.00085156 0.00000086 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.65284816 0.00001467 0.00001423 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.61274416 0.01242854 0.01212923 0.00015075 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.41400504 0.00002534 0.00003079 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.41351174 0.00003173 0.00004422 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.41191821 -0.00000843 -0.00000156 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.39749355 0.00000292 0.00000285 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.36572428 0.00002318 0.00001904 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.36400800 0.00002677 0.00002705 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.36268123 -0.00001132 -0.00001139 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.34586920 0.00000418 0.00000535 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.34473604 0.00021823 0.00025597 0.00000006 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.34240883 0.00026476 0.00030324 0.00000008 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.29645875 0.00000614 -0.00005063 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.29289042 0.00003113 -0.00002762 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.07447874 -0.00001848 -0.00001421 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.02620892 -0.00010115 -0.00001582 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.02498036 -0.00011502 -0.00001709 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 0.02328628 -0.00006447 0.00000853 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.77766958 0.00000207 -0.00001952 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.77629273 0.00008765 0.00002020 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.74642130 0.00000401 0.00001443 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.70840335 -0.00069643 -0.00059698 0.00000042 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.70702258 -0.00216797 -0.00225795 0.00000490 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.70653601 0.00024868 0.00033963 0.00000008 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.67737365 0.00027260 0.00027605 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63726965 -0.00064668 -0.00061866 0.00000040 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.43853054 -0.00002441 -0.00005942 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.43803724 0.00005466 0.00007371 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.43644370 -0.00013348 -0.00008689 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.42201904 0.00001477 0.00001945 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.39024977 -0.00005137 -0.00006883 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.38853350 0.00002556 0.00003570 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.38720673 -0.00003788 -0.00003943 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.37039469 -0.00002325 -0.00002589 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.36926153 -0.00022673 -0.00028544 0.00000006 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.36693432 0.00023121 0.00027154 0.00000006 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.32098424 -0.00001388 -0.00003209 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.31741592 0.00006188 0.00008342 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.09900423 -0.00000226 0.00000088 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.05073441 0.00001841 0.00000337 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.04950586 0.00002884 0.00000832 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.00123921 0.00000110 0.00000000 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.80288037 0.00076936 0.00060378 0.00000046 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.80150352 -0.00007198 -0.00003067 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.77163208 -0.00002803 -0.00002685 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.73361413 0.00214323 0.00206082 0.00000442 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.73223336 -0.00035447 -0.00036069 0.00000013 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.73174679 -0.00153661 -0.00156546 0.00000241 VJTIM 2 Mu2.0007 In2.005 In1.014 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2 Mu2.0020 In2.005 In1.014 -0.34262670 0.00014922 0.00013443 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.12421501 0.00060801 0.00037225 0.00000023 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.07594519 -0.00075585 -0.00033389 0.00000025 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.07471664 0.00014294 0.00005639 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.02644999 -0.00040545 -0.00006254 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.81977804 0.00090465 0.00075946 0.00000069 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.81840119 -0.00026373 -0.00018987 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.78852975 -0.00000036 -0.00000163 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.75051180 0.00505083 0.00454585 0.00002296 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.74913103 -0.00245763 -0.00230803 0.00000567 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.74864446 0.00017356 0.00013629 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.71948210 0.00006304 0.00006990 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.67937810 -0.00238691 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In1.015 -0.14111269 -0.00030506 -0.00024294 0.00000007 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.09284286 0.00032079 0.00017011 0.00000005 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.09161431 -0.00047594 -0.00023451 0.00000011 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.04334766 0.00023093 0.00005660 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.84923130 -0.00034989 -0.00029948 0.00000010 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.84785445 -0.00005655 -0.00008188 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.81798302 0.00003981 0.00004171 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.77996506 -0.00270701 -0.00236569 0.00000640 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.77858429 -0.00298224 -0.00275985 0.00000823 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.77809772 0.00027715 0.00032820 0.00000009 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.74893537 0.00045637 0.00041696 0.00000019 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.70883137 -0.00046778 -0.00043269 0.00000020 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.51009225 -0.00004196 -0.00009219 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.50959895 0.00001737 0.00002381 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.50800542 -0.00009357 -0.00003963 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.49358076 0.00002818 0.00003459 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.46181149 -0.00002564 -0.00003150 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.46009521 0.00003963 0.00008670 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.45876844 0.00006453 0.00007563 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.44195641 -0.00003527 -0.00004290 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.44082325 -0.00028266 -0.00036379 0.00000010 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.43849604 0.00019862 0.00022774 0.00000005 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.39254596 -0.00040065 -0.00026090 0.00000010 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.38897763 0.00016092 0.00020318 0.00000003 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.17056595 0.00003149 0.00003080 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 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Mu2.0011 In2.005 In1.017 -0.53845032 -0.00008734 -0.00002829 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52402566 0.00000832 0.00000760 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49225639 -0.00005983 -0.00013388 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.49054011 0.00003035 0.00002454 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48921334 -0.00004507 -0.00003106 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.47240131 -0.00000029 0.00000260 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47126815 0.00014173 0.00011433 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46894094 0.00009579 0.00010656 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.42299086 0.00058851 0.00011226 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41942253 0.00001827 0.00002068 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.20101085 0.00004937 0.00004154 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.15274103 -0.00045255 -0.00036082 0.00000016 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.15151247 -0.00007757 -0.00005589 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.10324583 -0.00044410 -0.00023720 0.00000011 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.10048146 -0.00001990 -0.00000708 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.09910461 -0.00000734 0.00001374 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.06923318 0.00000167 0.00000016 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.03121523 -0.00018311 -0.00002680 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.02983446 -0.00112656 -0.00017996 0.00000020 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.02934789 0.00014896 0.00002921 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.00018553 0.00010181 0.00000011 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.03991847 0.00024350 -0.00006005 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.23865758 0.00009465 -0.00006432 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.23915089 -0.00003187 0.00001901 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24074442 -0.00025671 0.00018548 -0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.007 0.25516908 -0.00000871 0.00000986 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.28693835 0.00006629 -0.00005935 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28865463 0.00010956 -0.00012112 -0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28998140 0.00060175 -0.00061048 -0.00000037 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.11717435 0.00010464 0.00007481 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.11579750 -0.00005695 -0.00003008 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.08592606 0.00000017 -0.00000047 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.04790811 0.00025430 0.00008695 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04652734 -0.00067117 -0.00016258 0.00000011 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.04604077 0.00051917 0.00013405 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.01687841 0.00004258 0.00000356 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.02322559 -0.00173886 0.00025507 -0.00000044 VJTIM 2 Mu2.0009 In2.006 In1.008 0.22196470 0.00011156 -0.00008725 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 0.22245800 -0.00008882 0.00007154 -0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22405154 -0.00021064 0.00016060 -0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.008 0.23847620 -0.00001076 0.00000757 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.27024546 0.00004886 -0.00005359 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27196174 -0.00000139 0.00001118 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.008 0.27328851 0.00045255 -0.00042765 -0.00000019 VJTIM 2 Mu2.0016 In2.006 In1.008 0.29010055 -0.00003278 0.00002350 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.008 0.29123371 0.00031560 -0.00032242 -0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29356091 -0.00024340 0.00028218 -0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.68336612 0.00016174 0.00013814 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.68198927 0.00034234 0.00027230 0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.65211783 -0.00007134 -0.00006983 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.61409988 0.00092942 0.00086678 0.00000081 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.61271911 0.00459936 0.00441544 0.00002031 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.61223254 -0.00058194 -0.00060524 0.00000035 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.58307018 -0.00052295 -0.00054112 0.00000028 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.54296618 -0.00039762 -0.00041251 0.00000016 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.34422707 0.00011981 0.00009457 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.34373377 -0.00010003 -0.00006642 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34214024 -0.00005393 -0.00010277 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.32771557 -0.00003596 -0.00003140 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29594631 -0.00002374 -0.00004154 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29423003 -0.00009209 -0.00011509 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29290326 -0.00038139 -0.00050450 0.00000019 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.27609122 -0.00002707 -0.00000011 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27495807 -0.00036678 -0.00042806 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.27263086 0.00033004 0.00039088 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22668078 -0.00136029 -0.00144025 0.00000196 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.22311245 0.00135133 0.00143343 0.00000194 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.00470077 0.00000219 -0.00000008 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.04356906 -0.00054902 0.00013144 -0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.009 0.04479761 0.00066513 -0.00016397 -0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.009 0.09306426 0.00002429 -0.00000321 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.74136992 -0.00076822 -0.00069239 0.00000053 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.73999307 0.00016352 0.00013794 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.71012163 -0.00000068 0.00000420 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.67210368 -0.00239448 -0.00243298 0.00000583 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.67072291 0.00280172 0.00260957 0.00000731 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.67023634 -0.00233664 -0.00216994 0.00000507 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.64107398 -0.00019926 -0.00018417 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.60096998 0.00787548 0.00810969 0.00006387 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.40223087 0.00004313 0.00003747 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.40173757 0.00005993 0.00009272 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.40014403 -0.00020376 -0.00018817 0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.38571937 -0.00001453 -0.00002159 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.35395011 0.00016664 0.00016886 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.35223383 -0.00006787 0.00000421 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.35090706 -0.00015123 -0.00022246 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.33409502 0.00002428 0.00000850 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.33296186 -0.00011596 -0.00019938 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.010 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2 Mu2.0007 In2.006 In1.011 -0.65263171 -0.00026829 -0.00027605 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.61252771 0.00054509 0.00054508 0.00000030 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41378859 0.00000008 0.00001567 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41329529 -0.00002714 -0.00003900 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41170176 0.00011578 0.00011053 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.39727710 0.00000261 0.00000519 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36550783 -0.00001762 -0.00001750 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36379155 -0.00006030 -0.00008750 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36246478 -0.00023044 -0.00031694 0.00000007 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.34565275 0.00002868 0.00004607 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34451959 -0.00018250 -0.00020615 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34219238 0.00017636 0.00019021 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29624230 -0.00056137 -0.00064186 0.00000036 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29267397 0.00055648 0.00062607 0.00000035 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.07426229 -0.00000794 -0.00000352 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.02599247 -0.00014302 -0.00002131 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.02476391 0.00015817 0.00002113 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.011 0.02350273 0.00006586 -0.00000898 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.81662001 -0.00075290 -0.00057510 0.00000043 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.81524316 0.00046770 0.00038812 0.00000018 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.78537172 -0.00002418 -0.00002270 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.74735377 -0.00156439 -0.00156437 0.00000245 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.74597300 0.00098008 0.00092445 0.00000091 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74548643 0.00258703 0.00244555 0.00000633 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.71632407 -0.00003419 -0.00002865 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67622007 -0.00997974 -0.00954088 0.00009522 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.47748096 0.00000404 -0.00002175 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47698766 -0.00002309 -0.00003745 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47539412 0.00009597 0.00010459 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.46096946 0.00000808 0.00000769 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.42920020 -0.00003408 -0.00005386 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.42748392 -0.00010807 -0.00012035 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42615715 0.00011805 0.00010479 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.40934511 0.00000042 -0.00000116 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.40821195 0.00014510 0.00012822 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40588475 0.00033951 0.00052943 0.00000018 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.35993467 -0.00012371 -0.00010179 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35636634 -0.00011831 0.00022152 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-0.50200645 0.00010009 0.00007310 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.50151315 -0.00007998 -0.00008389 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49991962 -0.00002086 0.00009959 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.48549495 0.00000841 0.00001538 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45372569 0.00008818 0.00008776 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.45200941 -0.00002797 -0.00004480 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.45068264 0.00014734 0.00008049 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.43387060 0.00004814 0.00005705 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.43273745 0.00016887 0.00019578 0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43041024 -0.00016092 -0.00019808 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.38446016 0.00033588 0.00043466 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38089183 -0.00040720 -0.00053004 0.00000022 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.16248015 0.00013615 0.00009843 0.00000001 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.11421032 0.00012918 0.00007189 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.11298177 -0.00036170 -0.00022435 0.00000008 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.06471512 0.00009027 0.00003569 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.86635628 -0.00045412 -0.00036986 0.00000017 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.86497943 0.00009791 0.00008415 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.83510800 0.00000502 0.00000511 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.79709004 -0.00176186 -0.00147422 0.00000260 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79570927 0.00051450 0.00041791 0.00000022 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79522270 0.00211609 0.00178391 0.00000377 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.76606034 0.00000767 0.00001194 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72595634 -0.00770397 -0.00725632 0.00005590 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.52721723 0.00019186 0.00022345 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.52672393 0.00019302 0.00022222 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52513040 -0.00004482 -0.00003157 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.51070574 0.00000824 0.00000274 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.47893647 0.00018771 0.00026247 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47722019 0.00020606 0.00027290 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.47589342 0.00002730 0.00001048 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.45908138 0.00003544 0.00003493 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.45794823 0.00051263 0.00077335 0.00000040 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45562102 0.00050605 0.00075846 0.00000038 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40967094 0.00065350 0.00110326 0.00000072 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.40610261 0.00064860 0.00108156 0.00000070 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.18769093 0.00080245 0.00064586 0.00000052 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.13942111 -0.00124208 -0.00085095 0.00000106 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.13819255 -0.00135396 -0.00092852 0.00000126 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.08992590 0.00191106 0.00098958 0.00000189 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.88325395 -0.00182945 -0.00142827 0.00000261 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.88187710 0.00145313 0.00103792 0.00000151 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.85200567 -0.00007233 -0.00004990 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.81398772 -0.00734096 -0.00628281 0.00004612 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.81260695 0.00281177 0.00247609 0.00000696 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.81212038 0.00083095 0.00066237 0.00000055 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.78295802 0.00000237 -0.00000330 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.74285402 0.00207757 0.00191337 0.00000398 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.54411491 -0.00024847 -0.00029194 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.54362160 -0.00038645 -0.00035446 0.00000014 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.54202807 0.00043363 0.00046846 0.00000020 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.52760341 0.00002737 0.00003669 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49583414 -0.00055854 -0.00063877 0.00000036 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49411786 -0.00083483 -0.00081934 0.00000068 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49279109 0.00033952 0.00028566 0.00000010 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.47597906 0.00003939 0.00004561 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47484590 0.00098097 0.00073900 0.00000072 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47251869 0.00046778 0.00047880 0.00000022 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42656861 -0.00019696 -0.00039727 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42300029 -0.00019319 -0.00030710 0.00000006 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.20458860 -0.00295645 -0.00249980 0.00000739 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.15631878 0.00160465 0.00122638 0.00000197 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.15509022 0.00347352 0.00269575 0.00000936 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.10682358 -0.00124778 -0.00073080 0.00000091 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.91270722 0.00082698 0.00063837 0.00000053 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.91133037 0.00032010 0.00027561 0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.88145893 -0.00010158 -0.00008539 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.84344098 0.00318228 0.00273369 0.00000870 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.84206021 0.00262975 0.00225787 0.00000594 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.84157364 -0.00070368 -0.00054526 0.00000038 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.81241128 -0.00044416 -0.00038047 0.00000017 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.77230728 0.00037209 0.00033320 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.57356817 0.00002295 0.00004191 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.57307487 0.00002703 -0.00001897 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.57148133 0.00007522 0.00018070 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.55705667 0.00000013 0.00000969 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.52528741 0.00008254 0.00006521 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.52357113 0.00010130 0.00001316 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.52224436 -0.00031263 -0.00055910 0.00000017 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.50543232 0.00003079 0.00007804 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.50429916 -0.00054799 -0.00046895 0.00000026 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50197196 -0.00004079 -0.00007801 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.45602188 -0.00018368 -0.00041847 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45245355 0.00023061 0.00027106 0.00000006 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.23404186 0.00051598 0.00046071 0.00000024 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.18577204 0.00068625 0.00054331 0.00000037 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.18454349 -0.00074300 -0.00058892 0.00000044 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.13627684 -0.00130995 -0.00090594 0.00000119 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.94315212 -0.00099656 -0.00076372 0.00000076 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.94177527 0.00086755 0.00060905 0.00000053 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.91190383 -0.00006297 -0.00004096 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.87388588 -0.00384747 -0.00318503 0.00001225 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.87250511 0.00252329 0.00210387 0.00000531 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.87201854 0.00083221 0.00066982 0.00000056 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.84285618 -0.00011330 -0.00009592 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.80275218 -0.00111726 -0.00099499 0.00000111 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.60401307 0.00001115 -0.00000040 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.60351977 -0.00007928 -0.00004657 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60192623 0.00036485 0.00029348 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.58750157 0.00004776 0.00003560 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.55573231 0.00002165 0.00003696 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55401603 -0.00028511 -0.00022715 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55268926 0.00029927 0.00021522 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.53587722 0.00006224 0.00004509 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53474406 0.00059850 0.00060785 0.00000036 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.53241686 0.00052596 0.00051397 0.00000027 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48646678 -0.00006312 0.00037471 -0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.48289845 -0.00001104 0.00004436 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.26448676 -0.00037539 -0.00031865 0.00000012 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.21621694 -0.00163586 -0.00151205 0.00000247 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.21498839 0.00052569 0.00045294 0.00000024 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.16672174 0.00306912 0.00245918 0.00000755 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.11206202 0.00012356 0.00006476 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.11068517 0.00035156 0.00017625 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.08081373 -0.00004197 -0.00001839 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.04279578 0.00023100 0.00005469 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.04141501 -0.00030801 -0.00006424 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.04092844 0.00062548 0.00014246 0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.01176608 0.00001740 0.00000096 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.02833792 0.00005486 -0.00000955 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.22707703 0.00007374 -0.00006707 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.22757033 0.00002999 -0.00002404 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.22916386 -0.00024918 0.00020429 -0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.007 0.24358853 -0.00000878 0.00001328 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.27535779 0.00042924 -0.00043860 -0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.007 0.27707407 -0.00023178 0.00024270 -0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.007 0.27840084 0.00028496 -0.00026343 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.007 0.29521288 -0.00004145 0.00004060 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.29634603 -0.00019216 0.00020181 -0.00000004 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29867324 0.00029655 -0.00031400 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.12875490 -0.00006560 -0.00003941 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.12737805 -0.00004689 -0.00004035 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.09750662 0.00000870 0.00000530 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.05948867 0.00033099 0.00010641 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.05810790 -0.00014998 -0.00004183 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05762133 -0.00172554 -0.00058145 0.00000100 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.02845897 0.00000067 -0.00000028 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01164503 -0.00043281 0.00003156 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21038414 -0.00018347 0.00017987 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21087745 -0.00020787 0.00019793 -0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21247098 -0.00003773 0.00002266 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.008 0.22689564 -0.00001011 0.00001097 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.25866491 -0.00037163 0.00036195 -0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26038119 -0.00027547 0.00027823 -0.00000008 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26170796 0.00020877 -0.00018610 -0.00000004 VJTIM 2 Mu2.0016 In2.007 In1.008 0.27851999 -0.00002079 0.00001278 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.008 0.27965315 -0.00016830 0.00016354 -0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28198036 -0.00033644 0.00037852 -0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.69494667 -0.00070186 -0.00061385 0.00000043 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.69356982 -0.00186907 -0.00161015 0.00000301 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.66369839 0.00024934 0.00024076 0.00000006 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.62568044 -0.00062375 -0.00063277 0.00000039 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.62429967 0.00124899 0.00116315 0.00000145 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.62381310 -0.00142137 -0.00138910 0.00000197 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59465074 -0.00011894 -0.00012073 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.55454674 -0.00007829 -0.00007987 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35580763 -0.00005007 -0.00004249 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.35531433 0.00010065 0.00007660 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35372079 -0.00011785 -0.00007979 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.33929613 -0.00006922 -0.00004985 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.30752686 -0.00049414 -0.00058410 0.00000029 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30581059 0.00035045 0.00040860 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30448382 -0.00026206 -0.00027191 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.28767178 0.00003889 0.00005770 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28653862 0.00044218 0.00047263 0.00000021 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28421142 -0.00055792 -0.00058063 0.00000032 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23826133 -0.00018603 -0.00018393 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23469301 0.00021051 0.00021373 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.01628132 -0.00002898 -0.00000393 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.03198850 0.00068638 -0.00012984 -0.00000009 VJTIM 2 Mu2.0023 In2.007 In1.009 0.03321705 -0.00045487 0.00008646 -0.00000004 VJTIM 2 Mu2.0024 In2.007 In1.009 0.08148370 -0.00002061 0.00001391 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.75295047 0.00155307 0.00133873 0.00000208 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.75157362 0.00010955 0.00009037 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.72170219 -0.00009042 -0.00008144 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.68368424 -0.00133458 -0.00125596 0.00000168 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.68230347 0.00040765 0.00035237 0.00000014 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68181690 0.00703134 0.00669711 0.00004709 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.65265454 0.00002175 0.00001909 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61255054 0.00196877 0.00198193 0.00000390 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.41381143 -0.00008315 -0.00001912 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.41331812 -0.00008915 0.00003871 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.41172459 0.00009610 0.00009782 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.39729993 0.00008032 0.00007446 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.36553066 0.00065478 0.00068359 0.00000045 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36381438 0.00048044 0.00057846 0.00000028 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.36248761 -0.00008377 -0.00011915 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34567558 0.00002316 0.00001552 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34454242 0.00040454 0.00041603 0.00000017 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.34221521 0.00068523 0.00045872 0.00000031 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29626513 -0.00026267 -0.00019306 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.29269681 -0.00029361 -0.00047298 0.00000014 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.07428512 -0.00015758 -0.00002510 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.02601530 -0.00440890 -0.00065660 0.00000289 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.02478674 -0.00016727 -0.00002725 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.010 0.02347990 0.00196892 -0.00027782 -0.00000055 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.76450820 -0.00041814 -0.00035923 0.00000015 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.76313135 -0.00132026 -0.00113290 0.00000150 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.73325991 0.00017205 0.00015858 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.69524196 0.00012527 0.00010477 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69386119 0.00026898 0.00024903 0.00000007 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69337462 0.00045371 0.00040897 0.00000019 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.66421226 -0.00004349 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In1.011 -0.30425453 -0.00008610 -0.00010922 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.08584284 -0.00002000 -0.00000674 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.03757302 0.00051553 0.00010656 0.00000005 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.03634447 -0.00049940 -0.00010160 0.00000005 VJTIM 2 Mu2.0024 In2.007 In1.011 0.01192218 0.00004618 -0.00000340 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.82820056 0.00087505 0.00072057 0.00000063 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.82682371 -0.00049170 -0.00044178 0.00000022 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.79695228 0.00001233 0.00001340 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.75893432 0.00000338 0.00003431 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.75755356 0.00022382 0.00024462 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.75706698 -0.00580672 -0.00521519 0.00003028 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.72790463 -0.00002315 -0.00002721 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.68780063 -0.00249467 -0.00231346 0.00000577 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.48906151 0.00009757 0.00013826 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.48856821 0.00009984 0.00016375 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.48697468 0.00010325 0.00011461 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.47255002 0.00001559 0.00001315 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44078075 0.00004368 0.00001901 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.43906447 0.00009295 0.00010678 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.43773770 0.00002926 0.00000791 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.42092567 0.00000060 -0.00000583 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.41979251 -0.00003963 -0.00004586 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.41746530 0.00003191 0.00043721 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37151522 -0.00000338 0.00000949 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.36794689 -0.00033408 -0.00010094 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.14953521 -0.00035105 -0.00029210 0.00000010 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.10126539 -0.00037783 -0.00020322 0.00000008 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.10003683 0.00033153 0.00019070 0.00000006 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.05177019 0.00022504 0.00006616 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.85272605 -0.00077892 -0.00060536 0.00000047 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.85134920 -0.00190969 -0.00150125 0.00000287 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.82147777 0.00025283 0.00020219 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.78345982 0.00111460 0.00095261 0.00000106 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78207905 -0.00024707 -0.00014119 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.78159248 0.00158885 0.00134334 0.00000213 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.75243012 -0.00003755 -0.00003417 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.71232612 0.00012579 0.00011449 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51358701 -0.00030771 -0.00034887 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51309371 0.00035103 0.00033319 0.00000012 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.51150017 -0.00025602 -0.00012835 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49707551 0.00000122 0.00000900 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46530624 -0.00029101 -0.00032745 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46358997 0.00015348 0.00016225 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46226320 -0.00003467 -0.00010674 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.44545116 0.00001780 0.00002169 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44431800 -0.00045274 -0.00050229 0.00000023 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.44199080 0.00056374 0.00060546 0.00000034 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39604071 0.00032314 0.00036958 0.00000012 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39247239 -0.00034968 -0.00041045 0.00000014 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.17406070 0.00003120 0.00003707 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.12579088 0.00038915 0.00023366 0.00000009 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.12456233 -0.00045060 -0.00028579 0.00000013 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.07629568 0.00015470 0.00006847 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.87793684 0.00215046 0.00162278 0.00000349 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.87655999 0.00004738 -0.00003940 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.84668855 -0.00009528 -0.00007036 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.80867060 0.00077267 0.00063055 0.00000049 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.80728983 -0.00047985 -0.00036392 0.00000017 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80680326 -0.00765300 -0.00661569 0.00005063 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.77764090 0.00002138 0.00001933 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73753690 -0.00196664 -0.00182822 0.00000360 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53879779 0.00023826 0.00019045 0.00000005 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53830449 0.00009913 0.00014250 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53671095 0.00042046 0.00043597 0.00000018 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.52228629 0.00007717 0.00007302 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.49051703 0.00094613 0.00091167 0.00000086 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48880075 0.00064320 0.00071533 0.00000046 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48747398 -0.00000466 -0.00003513 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.47066194 0.00000813 -0.00000180 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46952878 -0.00039268 -0.00040045 0.00000016 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46720158 -0.00097019 -0.00071870 0.00000070 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.42125150 0.00023157 0.00035873 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41768317 0.00023573 0.00045030 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.19927148 0.00309820 0.00257927 0.00000799 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.15100166 -0.00379578 -0.00286140 0.00001086 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.14977311 -0.00180613 -0.00133420 0.00000241 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.10150646 0.00138177 0.00078110 0.00000108 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.89483451 0.00207262 0.00172513 0.00000358 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.89345766 -0.00109704 -0.00090745 0.00000100 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.86358622 0.00004148 0.00003573 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.82556827 -0.00049939 -0.00045910 0.00000023 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82418750 0.00022682 0.00021859 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82370093 0.00072483 0.00064441 0.00000047 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.79453857 -0.00000770 -0.00000774 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75443457 0.00043781 0.00038031 0.00000017 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55569546 0.00039455 0.00053342 0.00000021 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55520216 0.00050151 0.00062456 0.00000031 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55360863 0.00015049 0.00022303 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.53918396 -0.00002145 -0.00000946 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.50741470 -0.00032823 -0.00025780 0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50569842 -0.00023324 -0.00015454 0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50437165 0.00005874 0.00000643 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.48755961 -0.00000947 -0.00000116 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48642646 -0.00019602 -0.00031691 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48409925 -0.00013165 -0.00024254 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43814917 0.00018431 0.00013878 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43458084 0.00009893 0.00003325 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.21616916 -0.00279711 -0.00257326 0.00000720 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.16789933 0.00260793 0.00204764 0.00000534 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.16667078 0.00250042 0.00196412 0.00000491 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.11840413 -0.00134459 -0.00082417 0.00000111 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.92428777 -0.00168296 -0.00131963 0.00000222 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.92291092 -0.00238032 -0.00181159 0.00000431 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.89303949 0.00033958 0.00026710 0.00000009 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.85502153 0.00104924 0.00086381 0.00000091 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.85364077 0.00022990 0.00024314 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.85315419 0.00138546 0.00110640 0.00000153 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.82399184 -0.00008728 -0.00007281 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.78388784 0.00010583 0.00009473 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.58514872 -0.00056711 -0.00053947 0.00000031 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.58465542 0.00027006 0.00016322 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.58306189 -0.00020153 -0.00000378 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.56863723 -0.00001554 0.00000602 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.53686796 -0.00033914 -0.00031012 0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.53515168 0.00047004 0.00045296 0.00000021 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.53382491 -0.00013357 -0.00029276 0.00000004 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.51701288 0.00002077 0.00004945 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.51587972 -0.00019303 -0.00021578 0.00000004 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.51355251 0.00045127 0.00047181 0.00000021 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.46760243 0.00033821 0.00032984 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.46403410 -0.00037374 -0.00043023 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.24562242 0.00034744 0.00034656 0.00000012 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.19735260 0.00207184 0.00177090 0.00000367 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.19612404 -0.00113701 -0.00098565 0.00000112 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.14785740 -0.00120727 -0.00086517 0.00000104 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.95473267 0.00133062 0.00106506 0.00000142 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.95335582 -0.00126749 -0.00097178 0.00000123 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.92348439 0.00009233 0.00006516 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.88546643 -0.00006230 -0.00007181 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.88408566 0.00021838 0.00020181 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.88359909 -0.00107560 -0.00088445 0.00000095 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.85443674 -0.00002685 -0.00002045 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.81433274 -0.00030030 -0.00026521 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.61559362 0.00009450 0.00005670 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.61510032 0.00049473 0.00050784 0.00000025 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.61350679 0.00005009 0.00011598 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.59908213 0.00003538 0.00003100 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.56731286 -0.00041815 -0.00063578 0.00000027 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.56559658 0.00005147 0.00011735 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.56426981 0.00012170 0.00004995 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.54745778 0.00003429 0.00001508 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54632462 -0.00027522 -0.00026902 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54399741 -0.00010214 -0.00004002 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49804733 -0.00000782 0.00013704 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49447900 -0.00000669 0.00001470 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.27606732 0.00013141 0.00013962 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.22779750 -0.00298050 -0.00275647 0.00000822 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.22656894 -0.00006903 -0.00007094 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.17830230 0.00283125 0.00229003 0.00000648 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.15819918 0.00007123 0.00004919 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.15682233 0.00017227 0.00010918 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.12695089 -0.00002065 -0.00001310 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.08893294 0.00012360 0.00005649 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.08755217 0.00008668 0.00003854 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.08706560 0.00031001 0.00014361 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05790324 -0.00001017 -0.00000351 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.01779924 -0.00004234 -0.00000466 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.18093987 0.00005777 -0.00004248 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.18143317 -0.00003355 0.00002411 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18302670 -0.00000302 0.00000180 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.19745137 0.00000183 0.00000251 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.22922063 0.00016745 -0.00015339 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23093691 -0.00013143 0.00011456 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23226368 -0.00018833 0.00015864 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.007 0.24907572 0.00001237 -0.00001778 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25020887 -0.00012839 0.00012085 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25253608 0.00022850 -0.00021663 -0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29848616 -0.00005930 0.00006850 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.17489206 -0.00005354 -0.00004409 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.17351521 -0.00001146 -0.00001709 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.14364378 0.00000552 0.00000458 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.10562583 0.00007056 0.00003208 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10424506 0.00005761 0.00003065 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.10375849 -0.00098032 -0.00056794 0.00000056 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.07459613 -0.00000759 -0.00000292 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.03449213 0.00027205 0.00005874 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.008 0.16424698 -0.00008765 0.00007594 -0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.008 0.16474029 -0.00004038 0.00003831 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.008 0.16633382 -0.00001365 0.00000231 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.18075848 -0.00000758 0.00000868 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.21252775 -0.00016094 0.00013986 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.008 0.21424403 0.00001612 -0.00003408 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.21557080 -0.00007465 0.00004821 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.23238283 0.00001741 -0.00001094 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.23351599 -0.00011799 0.00010591 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23584320 -0.00019664 0.00017662 -0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.008 0.28179328 0.00000990 -0.00001492 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28536160 -0.00006689 0.00001386 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.74108383 -0.00042322 -0.00035965 0.00000015 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.73970699 -0.00105066 -0.00087376 0.00000092 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.70983555 0.00014816 0.00013640 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.67181760 -0.00047152 -0.00044406 0.00000021 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.67043683 -0.00049341 -0.00046744 0.00000023 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.66995026 -0.00067168 -0.00062774 0.00000042 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.64078790 0.00006667 0.00007573 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.60068390 0.00006938 0.00007002 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.40194479 -0.00004467 -0.00003994 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.40145149 0.00009088 0.00008563 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39985795 -0.00007386 -0.00007118 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.38543329 -0.00002725 -0.00001614 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.35366402 -0.00026149 -0.00030237 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.35194775 0.00012873 0.00016652 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.35062098 -0.00007107 -0.00002011 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.33380894 0.00007258 0.00003458 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.33267578 0.00034674 0.00034477 0.00000012 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.33034858 -0.00050591 -0.00051051 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.28439849 -0.00000064 0.00000873 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.28083017 0.00004017 0.00001305 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.06241848 0.00000840 0.00000395 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.01414866 0.00043974 0.00002465 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.01292011 -0.00029232 -0.00001284 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.009 0.03534654 0.00012589 -0.00003033 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.79908763 0.00096821 0.00081972 0.00000079 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.79771078 0.00004581 0.00003322 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.76783935 -0.00005062 -0.00004517 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.72982140 0.00005524 0.00007538 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.72844063 -0.00040266 -0.00038246 0.00000015 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.72795406 0.00417821 0.00387846 0.00001621 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.69879170 0.00004786 0.00004934 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.65868770 -0.00129814 -0.00128324 0.00000167 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.45994859 -0.00004965 -0.00000344 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.45945528 -0.00010817 -0.00007047 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.45786175 0.00018348 0.00014364 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.44343709 0.00005089 0.00005088 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.41166782 0.00029318 0.00026645 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.40995154 0.00014481 0.00002537 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.40862477 -0.00006068 -0.00003405 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.39181274 -0.00005446 -0.00004181 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.39067958 0.00026300 0.00025271 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.38835237 0.00049330 0.00047323 0.00000023 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.34240229 -0.00016957 -0.00021122 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.33883397 -0.00029924 0.00010812 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.12042228 -0.00002677 -0.00000221 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.07215246 -0.00102619 -0.00039879 0.00000041 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.07092390 -0.00071227 -0.00022287 0.00000016 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.02265726 -0.00458343 -0.00059594 0.00000273 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.81064536 -0.00024240 -0.00020199 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.80926851 -0.00069353 -0.00057993 0.00000040 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.77939707 0.00009618 0.00008583 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.74137912 -0.00006078 -0.00005612 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.73999835 -0.00042602 -0.00039091 0.00000017 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73951178 0.00032495 0.00029258 0.00000010 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.71034942 0.00004561 0.00004499 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.67024542 -0.00008648 -0.00008145 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.47150631 -0.00013403 -0.00013344 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.47101301 0.00014158 0.00014395 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46941947 -0.00008471 -0.00008679 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.45499481 -0.00000570 -0.00000313 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42322555 -0.00017353 -0.00019634 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.42150927 0.00009027 0.00012324 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.42018250 -0.00003715 0.00005514 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.40337046 -0.00002423 -0.00004779 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.40223730 0.00003152 0.00003578 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39991010 -0.00001731 -0.00002007 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.35396002 0.00010330 0.00012397 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35039169 -0.00014109 -0.00013640 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.13198000 -0.00001961 -0.00001039 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.08371018 0.00025185 0.00008455 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.08248163 -0.00015101 -0.00004085 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.03421498 -0.00005419 -0.00001142 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.87433772 0.00058584 0.00047143 0.00000028 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.87296087 -0.00033415 -0.00029341 0.00000010 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.84308944 0.00000959 0.00001096 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.80507148 0.00037910 0.00036669 0.00000014 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.80369072 -0.00009262 -0.00006603 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80320414 -0.00372261 -0.00326883 0.00001217 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.77404179 -0.00000549 -0.00000944 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.73393779 0.00162443 0.00148695 0.00000242 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53519867 0.00007009 0.00009946 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53470537 0.00001700 0.00004304 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.53311184 0.00006278 0.00003595 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.51868718 0.00001035 0.00000495 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48691791 0.00002333 0.00000016 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48520163 -0.00005798 -0.00012544 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.48387486 0.00003892 0.00006563 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46706283 -0.00002082 -0.00002343 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46592967 -0.00001623 -0.00001193 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.46360246 0.00021670 0.00022842 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41765238 -0.00000901 -0.00001761 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41408405 0.00073647 0.00019297 0.00000014 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.19567237 0.00003810 0.00002747 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.14740255 -0.00008485 -0.00006100 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.14617399 -0.00056336 -0.00043406 0.00000024 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.09790735 -0.00045192 -0.00023136 0.00000010 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.89886321 -0.00047897 -0.00036263 0.00000017 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.89748637 -0.00103849 -0.00081177 0.00000084 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.86761493 0.00014566 0.00011549 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.82959698 0.00022984 0.00017649 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82821621 -0.00053319 -0.00041915 0.00000022 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.82772964 0.00090347 0.00073121 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.79856728 0.00004734 0.00003492 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.75846328 -0.00009028 -0.00008205 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.55972417 -0.00020380 -0.00018279 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.55923087 0.00022715 0.00017743 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.55763733 -0.00014544 -0.00011279 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.54321267 -0.00000452 -0.00000268 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.51144340 -0.00011565 -0.00013009 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.50972713 0.00001001 0.00006176 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.50840036 -0.00010412 0.00001101 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.49158832 -0.00008972 -0.00009457 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49045516 -0.00033301 -0.00030387 0.00000010 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48812796 0.00050263 0.00047936 0.00000024 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.44217787 0.00026386 0.00030103 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43860955 -0.00031671 -0.00032550 0.00000010 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.22019786 -0.00000041 -0.00000663 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.17192804 0.00011765 0.00009637 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.17069949 0.00016450 0.00011321 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.12243284 -0.00020509 -0.00014430 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.92407400 0.00121372 0.00090640 0.00000110 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.92269715 0.00003583 -0.00001986 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.89282571 -0.00005643 -0.00003986 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.85480776 0.00079012 0.00064509 0.00000051 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.85342699 -0.00028918 -0.00020257 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85294042 -0.00447195 -0.00376863 0.00001685 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.82377806 0.00000718 -0.00000443 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.78367406 0.00126217 0.00113503 0.00000143 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.58493495 0.00002170 -0.00000167 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.58444165 -0.00015984 -0.00011328 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.58284811 0.00038525 0.00029459 0.00000011 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.56842345 0.00005410 0.00004642 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.53665419 0.00044758 0.00038055 0.00000017 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.53493791 -0.00001003 -0.00001881 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.53361114 0.00006986 0.00009664 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.51679910 -0.00006088 -0.00006402 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.51566594 -0.00040418 -0.00041115 0.00000017 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51333874 -0.00079097 -0.00076999 0.00000061 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.46738866 0.00013937 0.00010694 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46382033 -0.00007589 -0.00058668 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.24540864 0.00049129 0.00042886 0.00000021 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.19713882 -0.00101387 -0.00084785 0.00000086 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.19591027 0.00214347 0.00187003 0.00000401 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.14764362 -0.00370033 -0.00271663 0.00001005 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.94097167 0.00151587 0.00121993 0.00000185 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.93959482 -0.00086804 -0.00067715 0.00000059 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.90972338 0.00003525 0.00003019 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.87170543 0.00145003 0.00117818 0.00000171 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.87032466 -0.00059713 -0.00049497 0.00000030 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.86983809 0.00031439 0.00027740 0.00000009 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.84067573 0.00000249 0.00000240 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.80057173 -0.00035475 -0.00031336 0.00000011 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.60183262 0.00032836 0.00037390 0.00000012 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.60133932 0.00033574 0.00028587 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.59974579 -0.00003098 -0.00003124 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.58532112 -0.00001338 -0.00002019 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.55355186 -0.00018004 -0.00011929 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.55183558 -0.00025177 -0.00044414 0.00000011 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.55050881 0.00007113 0.00018166 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.53369677 0.00000862 0.00000346 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.53256362 -0.00027518 -0.00021297 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53023641 -0.00022070 -0.00021745 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.48428633 0.00015120 0.00019532 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48071800 -0.00018612 -0.00004980 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.26230632 -0.00002154 -0.00002290 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.21403649 0.00041597 0.00038614 0.00000016 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.21280794 -0.00360815 -0.00323872 0.00001169 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.16454129 0.00302803 0.00231886 0.00000702 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.97042493 -0.00109489 -0.00083666 0.00000092 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.96904808 -0.00126267 -0.00095358 0.00000120 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.93917665 0.00020100 0.00015442 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.90115869 -0.00036885 -0.00031165 0.00000011 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.89977793 -0.00058745 -0.00045857 0.00000027 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.89929135 0.00086897 0.00067122 0.00000058 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.87012900 0.00007769 0.00006146 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.83002500 -0.00006292 -0.00005454 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.63128588 -0.00039061 -0.00032092 0.00000013 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.63079258 0.00015930 0.00011822 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.62919905 -0.00014053 -0.00009956 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.61477439 -0.00000031 0.00000346 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.58300512 -0.00013778 -0.00010587 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.58128884 0.00010000 0.00028266 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.57996207 -0.00028796 -0.00001032 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.56315004 -0.00003331 -0.00007585 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.56201688 -0.00010035 -0.00009115 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.55968967 0.00039673 0.00036813 0.00000015 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.51373959 0.00024796 0.00030995 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51017126 -0.00028981 -0.00030721 0.00000009 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.29175958 -0.00026051 -0.00022442 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.24348976 0.00021661 0.00023724 0.00000005 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.24226120 0.00040373 0.00039354 0.00000016 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.19399456 0.00215627 0.00181049 0.00000390 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.00086983 0.00093450 0.00072717 0.00000068 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.99949298 -0.00082847 -0.00061602 0.00000051 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.96962155 0.00006032 0.00004155 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.93160359 0.00086846 0.00068380 0.00000059 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.93022282 -0.00053006 -0.00041002 0.00000022 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.92973625 -0.00070999 -0.00057015 0.00000040 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.90057390 0.00002056 0.00001492 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.86046990 0.00017846 0.00015211 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.66173078 0.00010173 0.00006443 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.66123748 0.00028672 0.00021931 0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65964395 0.00001110 0.00000899 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.64521929 0.00000393 0.00000340 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.61345002 -0.00020347 -0.00034174 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61173374 -0.00013909 -0.00024038 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.61040697 -0.00021615 -0.00006629 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59359494 -0.00007021 -0.00005696 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.59246178 -0.00021126 -0.00019246 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.59013457 -0.00010538 -0.00009276 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54418449 0.00011163 0.00005443 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.54061616 -0.00007780 -0.00015572 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.32220448 0.00044594 0.00038096 0.00000017 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.27393466 -0.00008223 -0.00012584 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.27270610 0.00024339 0.00021266 0.00000005 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.22443946 -0.00508196 -0.00458284 0.00002329 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.17031587 0.00011401 0.00009505 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.16893902 -0.00006521 -0.00005128 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.13906759 -0.00000244 -0.00000164 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.10104963 -0.00055809 -0.00028946 0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.09966887 0.00020569 0.00010459 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.09918229 0.00063417 0.00031902 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.07001994 0.00000210 0.00000089 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.02991594 -0.00005280 -0.00000943 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.16882317 0.00008607 -0.00004627 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.16931648 0.00008616 -0.00004427 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17091001 0.00002671 -0.00001484 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.18533467 0.00000549 -0.00000568 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.21710394 0.00057479 -0.00052040 -0.00000030 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21882022 0.00049436 -0.00044972 -0.00000022 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22014699 -0.00016003 0.00014601 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.007 0.23695902 0.00001019 -0.00000922 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23809218 0.00043951 -0.00041884 -0.00000018 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24041939 0.00049522 -0.00047163 -0.00000023 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28636947 -0.00005229 0.00005290 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.28993780 -0.00006256 0.00006140 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.18700876 0.00000145 0.00000598 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.18563191 -0.00007615 -0.00004750 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.15576047 0.00000921 0.00000595 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.11774252 -0.00049492 -0.00028596 0.00000014 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11636175 0.00017190 0.00009862 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11587518 -0.00018042 -0.00008707 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.08671282 0.00000343 0.00000142 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.04660882 0.00001684 0.00000474 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.15213029 -0.00004420 0.00003666 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15262359 0.00008818 -0.00006292 -0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15421713 0.00005278 -0.00003249 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.16864179 -0.00000278 0.00000411 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.20041105 -0.00027580 0.00023399 -0.00000006 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20212733 0.00044526 -0.00037984 -0.00000017 VJTIM 2 Mu2.0015 In2.009 In1.008 0.20345410 -0.00014697 0.00012540 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22026614 0.00002133 -0.00001895 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22139930 0.00038257 -0.00034505 -0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22372650 -0.00021875 0.00019132 -0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.008 0.26967658 -0.00006474 0.00006434 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.27324491 0.00004609 -0.00004405 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.75320053 -0.00036030 -0.00031395 0.00000011 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.75182368 0.00026114 0.00022321 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.72195224 -0.00000384 -0.00000383 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.68393429 0.00160265 0.00149023 0.00000239 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.68255352 -0.00059970 -0.00055505 0.00000033 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.68206695 -0.00162019 -0.00149643 0.00000242 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.65290459 -0.00000413 -0.00000467 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.61280059 -0.00000891 -0.00000036 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.41406148 0.00017393 0.00018434 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.41356818 0.00015917 0.00017573 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41197465 0.00003498 0.00003700 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.39754998 -0.00001336 -0.00001691 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.36578072 -0.00083426 -0.00096419 0.00000080 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36406444 -0.00079342 -0.00091353 0.00000072 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36273767 0.00026374 0.00030064 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.34592563 -0.00003019 -0.00003121 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34479248 -0.00105332 -0.00114778 0.00000121 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.34246527 -0.00103493 -0.00112925 0.00000117 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29651519 0.00017973 0.00016776 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.29294686 0.00016540 0.00014766 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.07453517 0.00002707 0.00001247 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.02626535 0.00098091 0.00014272 0.00000014 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.02503680 0.00096460 0.00013091 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.009 0.02322985 0.00034089 -0.00004120 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.81120433 0.00006955 0.00003444 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.80982748 0.00070036 0.00050442 0.00000035 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.77995604 -0.00010137 -0.00007793 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.74193809 0.00137017 0.00118161 0.00000162 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.74055732 -0.00045320 -0.00038288 0.00000017 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74007075 0.00058832 0.00046030 0.00000027 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.71090839 0.00000173 0.00000009 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67080439 -0.00010431 -0.00009921 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.47206528 0.00012471 0.00013894 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.47157198 -0.00017887 -0.00019854 0.00000004 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46997844 0.00041623 0.00037008 0.00000015 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.45555378 0.00007123 0.00007669 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.42378452 0.00058120 0.00067276 0.00000039 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.42206824 -0.00072093 -0.00081062 0.00000058 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.42074147 0.00032783 0.00034561 0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.40392943 -0.00006315 -0.00006524 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.40279627 -0.00087881 -0.00092632 0.00000081 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.40046907 0.00069096 0.00074026 0.00000051 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.35451899 0.00017677 0.00017712 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.35095066 -0.00011404 -0.00013405 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.13253897 0.00002031 0.00000948 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.08426915 -0.00052741 -0.00022974 0.00000012 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.08304060 0.00096488 0.00041288 0.00000040 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.03477395 0.00021125 0.00004036 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.82276205 -0.00044160 -0.00033898 0.00000015 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.82138520 0.00027109 0.00021616 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.79151377 -0.00000461 -0.00000414 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.75349581 -0.00023256 -0.00017529 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75211504 0.00006057 0.00004239 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.75162847 0.00024674 0.00018501 0.00000005 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.72246612 0.00000399 0.00000356 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.68236211 0.00008933 0.00010379 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48362300 -0.00012185 -0.00009604 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48312970 -0.00014577 -0.00012752 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48153617 -0.00002557 -0.00002238 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.46711151 -0.00000850 -0.00000979 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.43534224 -0.00062286 -0.00071941 0.00000045 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43362596 -0.00064296 -0.00074457 0.00000048 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43229919 0.00021628 0.00024410 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.41548716 0.00000545 0.00000725 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41435400 0.00004135 0.00005442 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41202679 0.00006954 0.00008321 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36607671 -0.00003381 -0.00004410 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36250838 -0.00002537 -0.00003582 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.14409670 -0.00067995 -0.00042398 0.00000029 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.09582688 0.00073237 0.00036488 0.00000027 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.09459832 0.00078214 0.00038165 0.00000030 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.04633167 0.00027659 0.00006743 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.88645442 -0.00005792 -0.00005212 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.88507757 0.00030372 0.00019643 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.85520613 -0.00003227 -0.00002172 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.81718818 0.00002626 0.00003448 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.81580741 0.00003672 0.00001006 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.81532084 0.00078190 0.00067904 0.00000053 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.78615848 -0.00000129 -0.00000117 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74605448 0.00010197 0.00009045 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.54731537 0.00010914 0.00006131 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54682207 -0.00018366 -0.00014246 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54522853 0.00012033 0.00008811 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.53080387 0.00001930 0.00001413 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.49903461 0.00000274 0.00001078 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.49731833 -0.00011349 -0.00012500 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49599156 0.00003737 0.00004322 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.47917952 -0.00000285 -0.00000261 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.47804636 -0.00003266 -0.00004119 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47571916 0.00017156 0.00016813 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.42976908 -0.00000073 -0.00000138 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42620075 -0.00005922 -0.00003810 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.20778906 -0.00007196 -0.00005479 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.15951924 -0.00001089 -0.00000589 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.15829069 0.00017668 0.00013245 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.11002404 0.00003972 0.00002207 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.91097991 -0.00069268 -0.00040239 0.00000028 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.90960306 0.00034004 0.00022810 0.00000008 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.87973162 -0.00000274 -0.00000397 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.84171367 -0.00182638 -0.00146614 0.00000268 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.84033290 0.00061652 0.00049093 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83984633 0.00178235 0.00142556 0.00000254 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.81068397 0.00001241 0.00001092 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.77057997 -0.00009528 -0.00009881 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.57184086 -0.00005951 -0.00014031 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.57134756 -0.00007396 -0.00015010 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56975402 -0.00003709 -0.00005569 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.55532936 -0.00001122 -0.00001017 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.52356010 -0.00047805 -0.00051077 0.00000024 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.52184382 -0.00039267 -0.00042526 0.00000017 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.52051705 0.00012625 0.00013293 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.50370501 0.00004279 0.00004480 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.50257186 0.00115487 0.00121055 0.00000140 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50024465 0.00111626 0.00117689 0.00000131 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45429457 -0.00020873 -0.00021215 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45072624 -0.00015147 -0.00014631 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.23231455 -0.00091465 -0.00079805 0.00000073 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.18404473 0.00053749 0.00044245 0.00000024 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.18281618 0.00044405 0.00036937 0.00000016 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.13454953 0.00021898 0.00014591 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.93619069 0.00021056 0.00012472 0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.93481384 0.00140120 0.00092075 0.00000129 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.90494240 -0.00015529 -0.00010490 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.86692445 -0.00169440 -0.00131728 0.00000223 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.86554368 0.00061515 0.00048078 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86505711 -0.00095686 -0.00070309 0.00000067 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.83589475 0.00002928 0.00002179 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79579075 0.00010539 0.00009181 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.59705164 0.00054350 0.00056221 0.00000031 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59655834 -0.00076754 -0.00076896 0.00000059 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59496481 0.00069975 0.00059460 0.00000042 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.58054014 0.00008615 0.00008434 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.54877088 0.00066714 0.00072946 0.00000049 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54705460 -0.00067729 -0.00075242 0.00000051 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.54572783 0.00037041 0.00037196 0.00000014 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52891579 0.00006427 0.00007024 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52778264 0.00108017 0.00110977 0.00000120 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.52545543 -0.00089337 -0.00093687 0.00000084 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47950535 -0.00017042 -0.00017480 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.47593702 0.00014054 0.00015661 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.25752534 -0.00023729 -0.00022173 0.00000005 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.20925551 -0.00078463 -0.00068138 0.00000053 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.20802696 0.00092715 0.00082750 0.00000077 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.15976031 0.00015872 0.00012312 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.95308836 -0.00035628 -0.00025235 0.00000009 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.95171151 -0.00008017 -0.00003337 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.92184008 0.00002740 0.00002127 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.88382212 -0.00047473 -0.00036620 0.00000017 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88244136 0.00016565 0.00012604 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.88195478 -0.00012026 -0.00009585 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.85279243 -0.00000098 0.00000033 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.81268843 -0.00002516 -0.00002304 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.61394931 -0.00022374 -0.00018649 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.61345601 0.00010741 0.00005360 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.61186248 -0.00011303 -0.00010876 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.59743782 -0.00002095 -0.00002569 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.56566855 -0.00021125 -0.00023395 0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56395227 0.00006876 0.00007568 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.56262550 -0.00005616 -0.00005394 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.54581347 0.00002020 0.00002046 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54468031 0.00032803 0.00034283 0.00000011 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.54235310 -0.00002572 -0.00002126 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49640302 -0.00006129 -0.00005976 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49283469 0.00001260 0.00000766 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.27442301 -0.00001470 -0.00000168 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.22615319 0.00015380 0.00014001 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.22492463 0.00000393 0.00000639 0.00000000 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.17665799 -0.00009641 -0.00007598 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.98254163 -0.00059327 -0.00033705 0.00000020 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.98116478 0.00039243 0.00025972 0.00000010 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.95129334 -0.00001303 -0.00000953 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.91327539 -0.00115815 -0.00088208 0.00000102 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.91189462 0.00036667 0.00027633 0.00000010 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.91140805 0.00137072 0.00103854 0.00000142 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.88224569 0.00001099 0.00000873 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.84214169 -0.00005410 -0.00005689 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.64340258 -0.00030572 -0.00025789 0.00000008 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.64290928 -0.00024776 -0.00023835 0.00000006 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.64131574 -0.00006634 -0.00007745 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.62689108 -0.00000808 -0.00001155 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.59512181 -0.00071597 -0.00076466 0.00000055 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.59340554 -0.00082927 -0.00089057 0.00000074 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.59207877 0.00028761 0.00029434 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.57526673 0.00002301 0.00002505 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.57413357 0.00070139 0.00071483 0.00000050 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.57180637 0.00086285 0.00087047 0.00000075 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.52585629 -0.00014903 -0.00015051 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.52228796 -0.00012544 -0.00012395 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.30387627 -0.00114258 -0.00107985 0.00000123 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.25560645 0.00066772 0.00066746 0.00000045 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.25437790 0.00083387 0.00084574 0.00000071 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.20611125 0.00014505 0.00012806 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.01298653 -0.00033305 -0.00021457 0.00000007 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.01160968 0.00030922 0.00021607 0.00000007 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.98173824 -0.00001170 -0.00001127 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.94372029 -0.00066159 -0.00048911 0.00000032 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.94233952 0.00021878 0.00016296 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.94185295 0.00018870 0.00014683 0.00000003 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.91269059 0.00000693 0.00000511 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.87258659 0.00000341 -0.00000091 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.67384748 0.00002508 -0.00001489 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.67335418 -0.00030142 -0.00022593 0.00000007 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67176064 -0.00001354 0.00000953 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.65733598 -0.00000284 0.00000385 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.62556671 -0.00036457 -0.00035677 0.00000013 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62385044 -0.00017534 -0.00018412 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62252367 0.00007256 0.00006989 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.60571163 0.00002405 0.00002349 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60457847 0.00044389 0.00042885 0.00000019 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.60225127 0.00004781 0.00005269 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55630118 -0.00008033 -0.00008732 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.55273286 -0.00000733 -0.00000495 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.33432117 -0.00043527 -0.00041549 0.00000018 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.28605135 0.00049532 0.00052535 0.00000026 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.28482280 0.00021728 0.00022631 0.00000005 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.23655615 0.00026406 0.00024173 0.00000006 ATVX 1 Mu1.0001 Se1.024 -0.13785407 -0.00000134 -0.00000114 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.12861735 0.00000533 0.00000389 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.09962069 0.00000199 0.00000090 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.09722953 -0.00000023 0.00000011 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.08615857 -0.00000247 -0.00000159 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.04858336 0.00001005 0.00000255 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.04097414 0.00000117 0.00000030 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.02866059 0.00000213 0.00000036 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.02558196 -0.00000402 -0.00000053 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.00196299 -0.00000268 0.00000004 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.03614660 0.00000673 -0.00000142 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.04104287 -0.00000321 0.00000089 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.04974680 0.00000227 -0.00000092 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.05672176 -0.00000388 0.00000081 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.06167823 -0.00006674 0.00002627 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.06239441 -0.00014234 0.00005406 -0.00000001 ATVX 1 Mu1.0017 Se1.024 0.06769541 0.00002100 -0.00000946 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.07252949 -0.00001370 0.00000663 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.07653228 0.00000323 -0.00000236 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.08899556 0.00000052 -0.00000074 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.09125818 -0.00000045 0.00000043 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.09746589 0.00000331 -0.00000225 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.10275142 0.00001005 -0.00000708 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.12404228 -0.00000031 0.00000006 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.12906198 -0.00000187 0.00000171 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.13252661 0.00000659 -0.00000948 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.13338085 0.00000102 -0.00000409 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.13489446 0.00000301 -0.00000267 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.14437955 -0.00000353 0.00000174 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.14648348 0.00000723 -0.00000863 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.15026347 -0.00000717 0.00000987 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.15120791 0.00001498 -0.00000542 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.15180642 0.00000399 -0.00000473 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.15252221 -0.00000457 0.00000613 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.15253986 -0.00000483 0.00000659 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.15270160 0.00001023 -0.00001629 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.15654638 -0.00000258 0.00000389 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.15733457 0.00000293 -0.00000292 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.16557057 -0.00000438 0.00000348 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.17059715 0.00000176 -0.00000193 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.17808653 0.00000475 -0.00000429 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.18082061 -0.00000840 0.00000867 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.18147497 0.00001292 -0.00001476 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.18327959 -0.00000873 0.00000819 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.18514472 0.00000084 -0.00000054 0.00000000 ATVX 1 Mu1.0046 Se1.024 0.19064792 0.00000626 -0.00000642 0.00000000 ATVX 1 Mu1.0047 Se1.024 0.19513388 -0.00000582 0.00000882 0.00000000 ATVX 1 Mu1.0048 Se1.024 0.19722066 0.00000581 -0.00001070 0.00000000 ATVX 1 Mu1.0049 Se1.024 0.19854557 0.00000050 -0.00000997 0.00000000 ATVX 1 Mu1.0050 Se1.024 0.19940261 0.00001017 -0.00000680 0.00000000 ATVX 1 Mu1.0051 Se1.024 0.19977699 0.00002358 -0.00002769 0.00000000 ATVX 1 Mu1.0052 Se1.024 0.19997710 -0.00000373 0.00000709 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.20027713 0.00000509 -0.00000642 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.20056437 0.00001074 -0.00001600 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.20094554 -0.00001570 0.00002028 0.00000000 ATVX 1 Mu1.0056 Se1.024 0.20679999 -0.00000356 0.00000676 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.20906434 -0.00000359 0.00000271 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.21047193 -0.00000202 0.00000293 0.00000000 ATVX 1 Mu1.0059 Se1.024 0.21400278 0.00000126 -0.00000118 0.00000000 ATVX 1 Mu1.0060 Se1.024 0.21873911 -0.00000498 0.00000441 0.00000000 ATVX 1 Mu1.0061 Se1.024 0.21927122 0.00001162 -0.00001470 0.00000000 ATVX 1 Mu1.0062 Se1.024 0.22020843 0.00000644 -0.00000063 0.00000000 ATVX 1 Mu1.0063 Se1.024 0.22103369 0.00000747 -0.00001308 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.22227576 0.00000796 -0.00001054 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.22381056 0.00000988 -0.00000559 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.22407216 0.00001496 -0.00002243 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.22971500 -0.00000159 0.00000011 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.23844583 -0.00000505 0.00000606 0.00000000 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0.00000199 -0.00000107 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.016 0.22264704 0.00083834 -0.00091894 -0.00000077 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.17752656 0.00017244 -0.00019015 -0.00000003 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.016 0.17897749 -0.00005380 0.00006446 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.016 0.19203641 -0.00000507 0.00000719 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.016 0.24865094 -0.00027918 0.00031964 -0.00000009 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.20199644 -0.00032507 0.00036313 -0.00000012 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.20344737 0.00005903 -0.00006328 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.21650630 0.00001302 -0.00001572 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.016 0.27312082 0.00078546 -0.00094567 -0.00000074 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.20927529 0.00057055 -0.00064148 -0.00000037 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.21072622 0.00035296 -0.00042105 -0.00000015 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.22378515 -0.00007693 0.00008851 -0.00000001 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.016 0.28039968 -0.00013219 0.00015917 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.22403697 0.00026769 -0.00031490 -0.00000008 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.22548790 -0.00003874 0.00004653 0.00000000 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.23854683 -0.00001196 0.00001655 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.016 0.29516136 -0.00069333 0.00082365 -0.00000057 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.24811032 0.00090366 -0.00107229 -0.00000097 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.24956125 -0.00017182 0.00019787 -0.00000003 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.016 0.26262017 -0.00000995 0.00001007 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.26782616 -0.00077242 0.00097126 -0.00000075 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.26927710 -0.00018658 0.00024562 -0.00000005 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.016 0.28233602 0.00005304 -0.00006529 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.016 0.26855709 -0.00031977 0.00041798 -0.00000013 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.016 0.27000802 0.00028169 -0.00036883 -0.00000010 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.016 0.28306694 -0.00001170 0.00001186 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.04001769 0.00065133 -0.00017547 -0.00000011 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.04146862 -0.00034832 0.00009779 -0.00000003 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.05452755 0.00000601 -0.00000372 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.017 0.11114208 -0.00012316 0.00008572 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.07475393 -0.00012477 0.00006021 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.07620486 0.00006893 -0.00003467 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.08926378 0.00000184 0.00000054 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.14587831 -0.00001606 0.00000912 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.12107776 -0.00074804 0.00055516 -0.00000042 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.12252869 0.00031908 -0.00024800 -0.00000008 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.13558761 0.00000227 0.00000217 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.19220214 -0.00003325 0.00004005 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.14708166 0.00029961 -0.00026953 -0.00000008 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.14853259 -0.00019947 0.00018153 -0.00000004 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.16159151 0.00000786 -0.00001179 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.21820604 -0.00006564 0.00007988 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.17155154 -0.00086404 0.00084710 -0.00000073 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.17300247 0.00038436 -0.00038641 -0.00000015 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.18606140 0.00000072 0.00000504 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.24267592 0.00013008 -0.00015271 -0.00000002 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.17883039 -0.00071250 0.00072247 -0.00000051 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.18028132 0.00041102 -0.00042845 -0.00000018 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.19334025 -0.00002501 0.00002540 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.24995478 0.00022885 -0.00026905 -0.00000006 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.19359207 0.00073325 -0.00074190 -0.00000054 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.19504300 -0.00032458 0.00033580 -0.00000011 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.20810193 0.00000203 -0.00000381 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.26471646 -0.00000046 -0.00000310 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.21766542 -0.00073125 0.00082986 -0.00000061 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.21911635 0.00034646 -0.00040342 -0.00000014 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.23217527 0.00000054 0.00000922 0.00000000 VJAIP 1 Mu1.0004 Se2.021 In2.009 In1.017 0.28878980 0.00015645 -0.00020664 -0.00000003 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.23738126 0.00070051 -0.00081273 -0.00000057 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.23883220 -0.00032125 0.00037971 -0.00000012 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.25189112 0.00001276 -0.00001040 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.23811219 -0.00135925 0.00162693 -0.00000221 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.23956312 0.00068721 -0.00083902 -0.00000058 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.25262204 -0.00001726 0.00002959 0.00000000 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.28033714 -0.00077780 0.00098509 -0.00000077 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.28178807 0.00042178 -0.00054688 -0.00000023 VJAIP 1 Mu1.0003 Se2.024 In2.009 In1.017 0.29484700 -0.00002094 0.00002652 0.00000000 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.017 0.28749688 0.00047503 -0.00061834 -0.00000029 VJAIP 1 Mu1.0002 Se2.025 In2.009 In1.017 0.28894781 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Mu2.0002 Se1.024 In2.004 In1.017 0.26623915 0.00017559 -0.00019349 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.22700091 0.00007937 -0.00009899 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.004 In1.017 0.29626831 0.00023223 -0.00030910 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.23499243 0.00009692 -0.00009822 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.25995278 -0.00009060 0.00012326 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27113993 -0.00015706 0.00019631 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29550894 -0.00010278 0.00013501 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.26119526 0.00009046 -0.00010918 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.29122442 -0.00010351 0.00017644 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.29921594 -0.00015526 0.00020928 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.23666977 -0.00037369 0.00047798 -0.00000018 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.26669893 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Mu2.0002 Se1.025 In2.005 In1.015 0.29385787 -0.00046292 0.00057472 -0.00000027 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.23258199 -0.00023548 0.00027468 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.25754235 -0.00002338 0.00002647 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.26872949 0.00007972 -0.00009632 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29309850 0.00011165 -0.00015090 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.16510805 -0.00020274 0.00019896 -0.00000004 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.23437545 -0.00065738 0.00083968 -0.00000055 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.19513721 -0.00010785 0.00012105 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.26440461 0.00028901 -0.00041411 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.20312873 -0.00002055 0.00002136 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.27239613 -0.00033539 0.00039802 -0.00000013 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.22808909 0.00022092 -0.00025887 -0.00000006 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.016 0.29735648 0.00015090 -0.00010744 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.23927623 -0.00006874 0.00006449 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.26364524 0.00017645 -0.00022678 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.27810356 0.00027126 -0.00035992 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.28696762 0.00004290 -0.00004356 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13466315 -0.00005068 0.00004138 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.20393055 -0.00042679 0.00048494 -0.00000021 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16469231 -0.00002808 0.00002793 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.23395971 -0.00001299 -0.00000226 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17268383 -0.00007720 0.00007370 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.24195123 -0.00028475 0.00040566 -0.00000012 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19764419 0.00002757 -0.00003014 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.26691158 0.00012823 -0.00011607 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20883133 0.00007696 -0.00008333 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.27809873 0.00039474 -0.00043322 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23320034 0.00007236 -0.00008711 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24765866 0.00008759 -0.00010635 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.25652272 -0.00004041 0.00006320 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28076681 0.00001255 -0.00001295 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29013725 -0.00000827 0.00001455 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.27296943 -0.00001047 0.00001823 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.26141171 0.00063556 -0.00080762 -0.00000051 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.29144087 0.00021327 -0.00026923 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29943239 -0.00043353 0.00061772 -0.00000027 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.19771935 -0.00010728 0.00012400 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.012 0.26698674 -0.00011744 0.00017420 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.22774851 -0.00002976 0.00006255 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.012 0.29701591 -0.00048770 0.00063631 -0.00000031 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.23574002 0.00045287 -0.00054388 -0.00000025 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.26070038 0.00011720 -0.00015907 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.27188752 0.00008162 -0.00012389 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.29625653 0.00007420 -0.00009977 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17319385 0.00019039 -0.00018181 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.24246125 -0.00101093 0.00114971 -0.00000116 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20322302 0.00026021 -0.00029061 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.27249041 -0.00111448 0.00138393 -0.00000154 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21121453 -0.00027084 0.00029966 -0.00000008 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.28048193 0.00124845 -0.00156464 -0.00000195 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23617489 -0.00036767 0.00045786 -0.00000017 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24736203 -0.00013632 0.00016979 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.27173104 -0.00022688 0.00027847 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28618936 -0.00050900 0.00065854 -0.00000034 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29505342 -0.00015028 0.00021477 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14798307 0.00029777 -0.00027417 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.21725047 -0.00134327 0.00148657 -0.00000200 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.17801224 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Mu2.0002 Se1.027 In2.006 In1.017 0.20343567 0.00090561 -0.00097589 -0.00000088 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.14535542 -0.00009788 0.00009348 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.21462281 0.00086668 -0.00095149 -0.00000082 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.16972442 0.00000239 -0.00000354 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.23899182 0.00068694 -0.00079128 -0.00000054 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.18418275 -0.00005599 0.00006507 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.25345014 0.00112333 -0.00136203 -0.00000153 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.19304681 0.00018202 -0.00022047 -0.00000004 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.26231420 -0.00063686 0.00087578 -0.00000056 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.21729090 -0.00004692 0.00004710 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.017 0.28655829 0.00040870 -0.00049162 -0.00000020 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.22666134 0.00002724 -0.00000311 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.017 0.29592873 0.00096687 -0.00127716 -0.00000123 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.23711913 -0.00018758 0.00020887 -0.00000004 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.24306453 0.00002347 -0.00005286 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26040437 -0.00007570 0.00007891 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.26855151 0.00013292 -0.00016929 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.28550820 0.00005604 -0.00006707 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.29177310 -0.00003954 0.00004001 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.26138888 0.00003793 -0.00002941 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.29141804 -0.00000282 0.00001901 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.29940956 0.00039236 -0.00055567 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24983115 -0.00110556 0.00131257 -0.00000145 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.27986032 -0.00030949 0.00037028 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28785183 -0.00009727 0.00013040 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.18613879 -0.00004441 0.00003754 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.25540619 -0.00075912 0.00094204 -0.00000072 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.21616795 -0.00010445 0.00013026 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.28543535 -0.00032663 0.00041147 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.22415947 -0.00047671 0.00055677 -0.00000027 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.29342687 -0.00034821 0.00047851 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.24911982 0.00002273 -0.00004180 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.26030697 -0.00014547 0.00023256 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.28467598 0.00008894 -0.00011229 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.29913430 0.00021677 -0.00029490 -0.00000006 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16161330 -0.00011675 0.00009788 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.23088069 0.00065069 -0.00077248 -0.00000050 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19164246 -0.00070251 0.00074827 -0.00000053 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.26090986 0.00037942 -0.00043934 -0.00000017 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.19963398 -0.00042166 0.00046446 -0.00000020 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26890137 -0.00009531 0.00010784 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22459433 0.00057040 -0.00069119 -0.00000039 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.29386173 -0.00025519 0.00028946 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23578148 -0.00024261 0.00028179 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26015049 0.00031195 -0.00037544 -0.00000012 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27460881 0.00078418 -0.00098767 -0.00000077 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28347287 0.00064740 -0.00084169 -0.00000054 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13640252 0.00035472 -0.00030123 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.20566991 0.00011814 -0.00011606 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.16643168 0.00029247 -0.00029355 -0.00000009 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.23569908 0.00010757 -0.00011140 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.17442320 0.00141127 -0.00140930 -0.00000199 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.24369059 -0.00026361 0.00030816 -0.00000008 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.19938355 -0.00063025 0.00067998 -0.00000043 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.26865095 -0.00011348 0.00012046 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.21057070 0.00056417 -0.00058998 -0.00000033 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.27983809 0.00017405 -0.00019977 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.23493970 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Mu2.0002 Se1.027 In2.007 In1.015 0.25175328 -0.00002236 0.00001722 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.19367302 0.00018613 -0.00022738 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.26294042 -0.00002508 0.00001603 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.21804203 -0.00014906 0.00015813 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.28730943 -0.00016720 0.00019673 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.23250035 0.00003408 -0.00006368 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.24136441 -0.00058528 0.00075600 -0.00000044 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.26560850 -0.00009490 0.00021257 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.27497894 0.00013824 -0.00021289 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.28543673 0.00073160 -0.00093908 -0.00000069 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.015 0.29138214 -0.00039643 0.00054628 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.09005158 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Se1.024 In2.008 In1.011 0.27296139 0.00009318 -0.00010315 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.23372316 -0.00018094 0.00020399 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.24171467 -0.00002221 0.00002255 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.26667503 0.00025138 -0.00031104 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27786217 -0.00001207 0.00001155 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.14000163 -0.00000220 -0.00000351 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.012 0.20926903 -0.00019883 0.00021681 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.17003079 -0.00005042 0.00005118 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.012 0.23929819 -0.00004457 0.00004611 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17802231 -0.00035112 0.00036405 -0.00000013 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.24728971 0.00008619 -0.00010626 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.20298266 -0.00001818 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Se1.027 In2.008 In1.014 0.22251379 -0.00031011 0.00034985 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16443354 0.00031826 -0.00028235 -0.00000009 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.23370093 -0.00008398 0.00008118 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.18880254 -0.00008711 0.00008992 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.014 0.25806994 -0.00023525 0.00028303 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.014 0.20326087 -0.00023341 0.00025111 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.014 0.27252826 -0.00037657 0.00046782 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.014 0.21212493 -0.00022425 0.00031068 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.014 0.28139232 -0.00017803 0.00018976 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.23636902 -0.00014579 0.00013329 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.24573946 -0.00031363 0.00037081 -0.00000012 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.25619725 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Mu2.0001 Se1.028 In2.008 In1.015 0.14753586 -0.00000340 -0.00001524 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21680326 -0.00015794 0.00018301 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17190487 -0.00008590 0.00008057 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.24117227 -0.00010596 0.00011336 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18636319 0.00000405 -0.00002202 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.25563059 -0.00023480 0.00026566 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.19522725 -0.00025231 0.00030660 -0.00000008 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.26449465 0.00021518 -0.00027368 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.21947134 -0.00005526 0.00011841 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.015 0.28873874 -0.00000115 -0.00002824 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.22884178 -0.00006610 0.00005868 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.015 0.29810918 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Se1.025 In2.009 In1.011 0.22160646 -0.00003812 0.00004751 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.29087386 0.00003318 -0.00003990 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22959798 -0.00045521 0.00054405 -0.00000025 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.011 0.29886538 -0.00004131 0.00004177 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.25455834 -0.00003317 0.00004103 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.26574548 0.00005289 -0.00005439 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.29011449 -0.00004994 0.00006336 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.12788494 0.00001731 -0.00002294 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.012 0.19715233 0.00014642 -0.00016046 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.15791410 0.00019597 -0.00018821 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.22718150 0.00007735 -0.00009939 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.16590562 0.00026940 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Se1.034 In2.009 In1.012 0.29381683 -0.00029816 0.00038491 -0.00000011 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29976223 0.00019640 -0.00029653 -0.00000006 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10335944 -0.00000376 0.00000330 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.17262684 -0.00004653 0.00004690 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13338861 -0.00008925 0.00007542 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.20265600 0.00020424 -0.00021193 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14138012 -0.00080793 0.00069342 -0.00000056 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.21064752 0.00082047 -0.00087551 -0.00000072 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16634048 0.00004144 -0.00003501 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23560788 -0.00003553 0.00004000 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17752762 -0.00016063 0.00014907 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24679502 -0.00068350 0.00079311 -0.00000054 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20189663 -0.00001497 0.00001550 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.27116403 -0.00007145 0.00008331 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21635496 0.00005515 -0.00006929 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28562235 -0.00033599 0.00040674 -0.00000014 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22521901 -0.00002252 0.00003455 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.013 0.29448641 0.00110220 -0.00135830 -0.00000150 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24946310 0.00028398 -0.00032681 -0.00000009 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.25883354 -0.00005041 0.00006634 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.26929134 0.00115187 -0.00144610 -0.00000167 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27523674 -0.00039295 0.00050192 -0.00000020 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.29257658 0.00011319 -0.00013629 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07814866 0.00056225 -0.00028650 -0.00000016 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.14741606 -0.00001673 0.00001547 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10817783 0.00014874 -0.00010956 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.17744522 0.00020694 -0.00019414 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11616934 0.00036619 -0.00027916 -0.00000010 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.18543674 0.00070787 -0.00069329 -0.00000049 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.14112970 -0.00082625 0.00070471 -0.00000058 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.21039709 -0.00004798 0.00004699 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.15231684 0.00052552 -0.00047349 -0.00000025 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.22158424 -0.00062104 0.00067855 -0.00000042 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17668585 -0.00038909 0.00039067 -0.00000015 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.24595325 -0.00009119 0.00010260 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.19114417 -0.00067846 0.00072877 -0.00000049 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.26041157 -0.00034986 0.00040468 -0.00000014 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20000823 -0.00052074 0.00057019 -0.00000030 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26927563 0.00102082 -0.00121451 -0.00000124 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22425232 -0.00000054 0.00000603 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.29351972 -0.00033863 0.00041442 -0.00000014 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23362276 -0.00120466 0.00143229 -0.00000173 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24408055 -0.00014148 0.00018309 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25002596 0.00177229 -0.00217781 -0.00000386 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.26736580 -0.00015519 0.00019794 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27551294 0.00003633 -0.00007606 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.29246963 -0.00008010 0.00009178 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29873452 0.00148160 -0.00188830 -0.00000280 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06125099 0.00005787 -0.00002183 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.13051839 0.00032193 -0.00026128 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09128015 0.00051515 -0.00029875 -0.00000015 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.16054755 0.00042509 -0.00041272 -0.00000018 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09927167 0.00072695 -0.00045633 -0.00000033 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.16853907 0.00004828 -0.00003038 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12423202 -0.00019431 0.00014364 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.19349942 -0.00030838 0.00032873 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13541917 -0.00077457 0.00063789 -0.00000049 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.20468657 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Mu2.0002 Se1.034 In2.009 In1.015 0.29645028 0.00002781 -0.00004584 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23312829 0.00086525 -0.00100439 -0.00000087 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.25046813 0.00004994 -0.00011624 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25861526 0.00104020 -0.00125468 -0.00000131 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27557196 0.00037565 -0.00048540 -0.00000018 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.28183685 -0.00100709 0.00127189 -0.00000128 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29101823 -0.00138058 0.00177692 -0.00000245 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03179773 -0.00001212 0.00000288 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.10106512 -0.00011214 0.00007389 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06182689 -0.00019679 0.00008042 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.13109429 0.00001845 -0.00000594 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06981841 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Mu2.0001 Se1.032 In2.009 In1.016 0.17790139 0.00022103 -0.00020678 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.24716878 -0.00021286 0.00024294 -0.00000005 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18727183 0.00002463 -0.00001923 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25653922 0.00011080 -0.00012758 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19772962 0.00126720 -0.00137287 -0.00000174 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26699702 -0.00074463 0.00089930 -0.00000067 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20367502 -0.00045703 0.00050940 -0.00000023 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27294242 0.00025042 -0.00031417 -0.00000008 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.22101486 0.00072180 -0.00079292 -0.00000057 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.29028226 -0.00019450 0.00021383 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22916200 -0.00029587 0.00034162 -0.00000010 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29842940 0.00012688 -0.00013289 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24611870 -0.00013943 0.00018776 -0.00000003 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.25238359 0.00009937 -0.00012141 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26156496 0.00069296 -0.00087133 -0.00000060 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28812950 -0.00070938 0.00091236 -0.00000065 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.00135283 0.00007993 -0.00000072 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.07062022 0.00014335 -0.00006767 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03138199 0.00013100 -0.00002727 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10064939 0.00024653 -0.00016126 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.03937351 0.00022223 -0.00005718 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.10864090 0.00019962 -0.00012355 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.06433386 -0.00021800 0.00009288 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.13360126 -0.00014640 0.00011867 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.07552101 -0.00040536 0.00019785 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.14478840 -0.00027092 0.00021633 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.09989001 -0.00017768 0.00011166 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.16915741 -0.00021283 0.00020887 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.11434834 -0.00038790 0.00027400 -0.00000011 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.18361574 -0.00047197 0.00048401 -0.00000023 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.12321240 0.00061051 -0.00046279 -0.00000028 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.19247979 0.00037218 -0.00036689 -0.00000014 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.14745649 -0.00030130 0.00026551 -0.00000008 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.21672388 -0.00009883 0.00010484 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.15682693 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Mu2.0001 Se1.039 In2.009 In1.017 0.22193869 -0.00015868 0.00018004 -0.00000003 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29120609 0.00020714 -0.00029273 -0.00000006 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23112006 -0.00049073 0.00056412 -0.00000028 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.25768460 -0.00003968 0.00004140 0.00000000 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.27932577 -0.00002972 0.00004495 0.00000000 VJAIP 2 Mu2.0001 Se1.043 In2.009 In1.017 0.29764158 -0.00032362 0.00041503 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.28859277 0.00027881 -0.00043799 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.26406727 0.00009769 -0.00015485 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.29880351 0.00006825 -0.00011671 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23954178 0.00024605 -0.00031783 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.27427802 0.00018393 -0.00024712 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.23885649 -0.00008637 0.00010689 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.27359273 -0.00011110 0.00013840 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.21433100 0.00030841 -0.00034655 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.28359840 -0.00126469 0.00158477 -0.00000200 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.24906723 0.00014056 -0.00017105 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.29539106 -0.00003419 0.00005391 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.18912022 0.00012042 -0.00013781 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.25838762 -0.00092088 0.00111539 -0.00000103 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.22385645 0.00025991 -0.00030946 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.29312385 -0.00065395 0.00080937 -0.00000053 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.27018028 0.00034824 -0.00048351 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.29618418 0.00001664 0.00000296 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.29720891 -0.00021020 0.00026272 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.28565118 -0.00000420 0.00000880 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22195882 -0.00036267 0.00044305 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29122622 -0.00047208 0.00062404 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.25669505 -0.00000474 0.00002495 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19743333 -0.00031583 0.00034095 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26670072 -0.00044211 0.00052180 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23216956 -0.00029183 0.00034140 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27849339 -0.00031853 0.00041514 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.17222255 -0.00017823 0.00017653 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.24148994 -0.00056709 0.00066381 -0.00000038 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.20695878 -0.00036945 0.00041635 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.27622618 0.00019073 -0.00023233 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.25328261 -0.00022767 0.00029001 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.27928651 -0.00014396 0.00018390 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.15532487 -0.00037663 0.00034316 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.22459227 -0.00031425 0.00035873 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.19006111 0.00032558 -0.00035305 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.25932850 0.00001284 -0.00003544 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.23638494 0.00072873 -0.00086864 -0.00000063 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.26238884 -0.00019169 0.00025148 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28685872 0.00053159 -0.00067226 -0.00000036 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29413757 0.00072802 -0.00093723 -0.00000068 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.26775565 0.00014914 -0.00018565 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.25619792 0.00005635 -0.00006301 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.29093416 0.00007239 -0.00008378 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.19250556 0.00005026 -0.00005846 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.26177295 -0.00034988 0.00044677 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.22724179 -0.00001624 0.00000136 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.29650919 -0.00001396 0.00003989 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.27356562 0.00006982 -0.00011108 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.29956952 -0.00011846 0.00017304 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16798006 0.00027103 -0.00026920 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23724746 -0.00065418 0.00074916 -0.00000049 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.20271630 0.00030703 -0.00035206 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.27198370 -0.00084762 0.00101859 -0.00000086 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24904013 0.00026925 -0.00034724 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27504403 -0.00001903 0.00003627 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29951391 -0.00033308 0.00043427 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.14276928 0.00038950 -0.00034258 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.21203668 -0.00074204 0.00082993 -0.00000062 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17750552 0.00026905 -0.00027322 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24677291 -0.00084720 0.00098899 -0.00000084 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.22382935 0.00000621 -0.00000255 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.29309674 -0.00033341 0.00043760 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.24983325 0.00027231 -0.00035467 -0.00000010 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.27430313 -0.00048203 0.00062868 -0.00000030 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.28158198 0.00017506 -0.00023459 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.29634366 0.00012186 -0.00014391 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12587161 -0.00002865 0.00002581 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19513901 -0.00020064 0.00020173 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.16060784 -0.00044276 0.00041917 -0.00000019 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22987524 0.00008327 -0.00009413 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20693167 -0.00047598 0.00052812 -0.00000025 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27619907 0.00038968 -0.00047190 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.23293557 -0.00000536 0.00001310 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25740546 -0.00004527 0.00004845 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26468431 -0.00043896 0.00055320 -0.00000024 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.27944599 -0.00009694 0.00013058 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.09641835 0.00015437 -0.00010064 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.16568574 -0.00032135 0.00030536 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.13115458 0.00036050 -0.00029388 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.20042198 -0.00051524 0.00053167 -0.00000027 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.17747841 0.00032859 -0.00034542 -0.00000011 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.24674581 -0.00031280 0.00037979 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.20348231 0.00010060 -0.00011063 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.27274971 -0.00015315 0.00021698 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22795219 -0.00009235 0.00010945 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.29721959 0.00026621 -0.00033738 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23523105 0.00008772 -0.00010428 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.24999273 0.00010364 -0.00013194 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.27406607 0.00041709 -0.00053033 -0.00000022 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.29378192 -0.00020675 0.00026782 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.29451284 -0.00011711 0.00015197 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.009 0.29531454 -0.00006903 0.00008470 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23731075 -0.00005731 0.00006632 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27204698 0.00007705 -0.00009794 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22575302 0.00005811 -0.00007264 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29502042 -0.00027839 0.00036165 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26048926 0.00005812 -0.00007208 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16206066 -0.00016930 0.00016686 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23132805 -0.00034096 0.00039860 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19679689 -0.00000600 0.00000510 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26606429 -0.00003482 0.00004703 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24312072 -0.00005165 0.00007067 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26912462 -0.00003814 0.00005200 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29359450 0.00023642 -0.00031773 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13753516 -0.00005085 0.00003874 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20680256 -0.00045033 0.00048545 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17227140 -0.00002993 0.00002308 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24153880 -0.00031691 0.00035797 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21859523 -0.00008459 0.00009639 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28786262 0.00034077 -0.00040695 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24459913 -0.00000638 0.00001205 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26906901 0.00005825 -0.00006372 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27634786 -0.00006314 0.00008369 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29110954 0.00010862 -0.00014570 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11232438 0.00002118 -0.00001994 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18159178 -0.00053530 0.00053973 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14706062 -0.00005283 0.00004486 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21632801 -0.00031607 0.00034305 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19338445 -0.00007257 0.00007381 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26265184 0.00032859 -0.00037209 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21938835 -0.00000384 0.00000203 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28865574 -0.00024974 0.00032634 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24385823 -0.00007276 0.00010084 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25113708 -0.00006758 0.00008439 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26589876 0.00005992 -0.00007395 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28997211 -0.00013712 0.00017735 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09542671 -0.00026933 0.00016656 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16469411 -0.00029742 0.00027850 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13016294 0.00002526 -0.00002344 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19943034 -0.00002452 0.00001701 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17648677 0.00038386 -0.00038108 -0.00000015 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24575417 0.00030613 -0.00033278 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20249067 -0.00011528 0.00013580 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27175807 -0.00012497 0.00016938 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22696056 0.00039789 -0.00046012 -0.00000018 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29622795 0.00042771 -0.00054190 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23423941 0.00036091 -0.00042167 -0.00000015 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24900109 -0.00031638 0.00036540 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27307443 0.00035268 -0.00044443 -0.00000016 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29279028 -0.00045461 0.00056382 -0.00000026 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29352120 0.00069315 -0.00089785 -0.00000062 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06597345 0.00004862 -0.00002213 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13524084 -0.00024388 0.00019713 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10070968 -0.00003549 0.00002029 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16997708 -0.00027573 0.00025823 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14703351 -0.00017358 0.00015017 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21630091 0.00011565 -0.00012173 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17303741 -0.00000549 0.00000649 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24230481 -0.00006527 0.00008923 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19750729 -0.00011758 0.00013095 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26677469 0.00028832 -0.00035922 -0.00000010 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20478615 -0.00015119 0.00016535 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27405354 0.00010201 -0.00012603 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21954783 0.00015847 -0.00017331 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28881522 -0.00038847 0.00046533 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24362117 -0.00012667 0.00015001 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26333702 0.00030584 -0.00037286 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26406794 -0.00022443 0.00028504 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.03552855 -0.00007237 0.00001713 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.10479594 -0.00019246 0.00012665 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07026478 -0.00001421 0.00000567 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.13953218 -0.00007528 0.00005619 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.11658861 0.00011342 -0.00008267 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.18585601 0.00012495 -0.00011195 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.14259251 -0.00002543 0.00002429 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.21185991 -0.00006675 0.00008209 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.16706239 0.00011479 -0.00010767 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.23632979 0.00026877 -0.00031202 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.17434125 0.00009111 -0.00008885 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.24360864 0.00013146 -0.00015042 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.18910293 -0.00011599 0.00011533 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.25837033 -0.00016945 0.00018071 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21317627 0.00005012 -0.00005481 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.28244367 0.00012634 -0.00017115 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23289212 -0.00014846 0.00016877 -0.00000003 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.23362304 0.00021619 -0.00025447 -0.00000006 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.27584799 0.00011896 -0.00014953 -0.00000002 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28300774 -0.00007046 0.00008890 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24688370 0.00013459 -0.00019622 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28161993 0.00008032 -0.00014006 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18340778 0.00091473 -0.00097451 -0.00000089 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.25267518 -0.00324923 0.00383911 -0.00001247 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21814402 0.00049583 -0.00057520 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.28741141 -0.00172963 0.00205433 -0.00000355 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26446785 0.00050645 -0.00076511 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29047175 0.00035644 -0.00046418 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.004 0.29761174 0.00025254 -0.00024395 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23530314 -0.00107890 0.00131593 -0.00000142 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27003938 -0.00002160 0.00009166 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17182723 -0.00045238 0.00043010 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24109462 -0.00035883 0.00035808 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20656346 -0.00019741 0.00020273 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27583086 0.00028036 -0.00042920 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25288729 -0.00050679 0.00076139 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.27889119 0.00007540 -0.00010111 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16024667 -0.00099103 0.00090187 -0.00000089 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.22951407 0.00023716 -0.00029907 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19498291 0.00087903 -0.00100164 -0.00000088 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26425030 -0.00013921 0.00012787 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24130673 0.00185715 -0.00229629 -0.00000426 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.26731063 -0.00080700 0.00113964 -0.00000092 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29178052 0.00172816 -0.00217083 -0.00000375 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.29905937 -0.00091777 0.00118205 -0.00000108 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.25147458 0.00010233 -0.00007042 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.28621081 -0.00015279 0.00024992 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.18916598 -0.00059721 0.00064494 -0.00000039 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.25843338 -0.00025451 0.00036548 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22390222 0.00002124 0.00001506 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29316961 0.00042165 -0.00046961 -0.00000020 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27022604 0.00025232 -0.00040396 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29622994 -0.00004214 0.00002614 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.12569007 -0.00035686 0.00027923 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.19495746 0.00049855 -0.00055817 -0.00000028 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16042630 -0.00025048 0.00023703 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.22969370 0.00070349 -0.00081279 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.20675013 -0.00029668 0.00043932 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.27601753 0.00014302 -0.00036214 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.23275403 -0.00007493 0.00010345 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.25722391 0.00048648 -0.00062438 -0.00000030 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.26450277 -0.00004013 0.00005477 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.27926445 0.00018242 -0.00020242 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11410951 -0.00067461 0.00046471 -0.00000031 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18337691 0.00018893 -0.00019693 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14884575 0.00070893 -0.00066886 -0.00000047 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21811314 -0.00018951 0.00020985 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19516957 0.00132970 -0.00151394 -0.00000201 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26443697 -0.00010634 0.00011757 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22117347 -0.00050124 0.00064470 -0.00000032 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29044087 0.00021046 -0.00027907 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.24564336 0.00121336 -0.00142892 -0.00000173 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25292221 -0.00067870 0.00082171 -0.00000056 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26768389 -0.00089903 0.00104870 -0.00000094 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29175724 0.00123811 -0.00160630 -0.00000199 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.06797235 -0.00017564 0.00006976 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.13723975 -0.00002991 0.00003341 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.10270859 0.00030673 -0.00020947 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.17197598 -0.00014008 0.00013387 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.14903241 0.00057611 -0.00056719 -0.00000033 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.21829981 -0.00008653 0.00013253 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.17503631 -0.00004388 0.00004986 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.24430371 -0.00000778 0.00001157 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.19950620 0.00039849 -0.00041723 -0.00000017 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.26877359 0.00005557 -0.00007534 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.20678505 -0.00024417 0.00026624 -0.00000007 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.27605245 -0.00004706 0.00005592 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.22154673 -0.00042116 0.00044155 -0.00000019 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.29081413 0.00000287 0.00000353 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.24562008 0.00018254 -0.00022752 -0.00000004 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.26533592 0.00047586 -0.00059530 -0.00000028 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.26606684 0.00022203 -0.00030732 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.23935789 0.00032106 -0.00037498 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27409412 -0.00035796 0.00042647 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17704929 -0.00020048 0.00019451 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24631669 0.00030449 -0.00035511 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21178552 0.00010744 -0.00010206 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28105292 -0.00007553 0.00007431 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25810935 0.00010153 -0.00011876 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28411325 -0.00006801 0.00009299 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11357337 0.00051324 -0.00037728 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18284077 0.00089818 -0.00086351 -0.00000078 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14830961 0.00061087 -0.00053848 -0.00000033 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21757701 -0.00073527 0.00080234 -0.00000059 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19463344 0.00034261 -0.00038932 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26390083 -0.00101684 0.00120953 -0.00000123 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22063734 0.00025666 -0.00030432 -0.00000008 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.28990473 0.00044164 -0.00054470 -0.00000024 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.24510722 -0.00058991 0.00072792 -0.00000043 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25238607 0.00033948 -0.00043687 -0.00000015 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26714775 0.00006819 -0.00009318 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29122110 0.00068962 -0.00087154 -0.00000060 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10199282 -0.00088555 0.00057360 -0.00000051 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17126021 -0.00000201 -0.00000269 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13672905 0.00086390 -0.00070804 -0.00000061 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20599645 0.00021159 -0.00021186 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18305288 0.00162876 -0.00164455 -0.00000268 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25232028 0.00023953 -0.00029278 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20905678 -0.00032233 0.00034500 -0.00000011 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27832418 -0.00001378 0.00000012 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23352666 0.00156640 -0.00183984 -0.00000288 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24080552 -0.00172043 0.00204558 -0.00000352 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25556720 -0.00096500 0.00112026 -0.00000108 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27964054 0.00153943 -0.00195281 -0.00000301 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29935639 0.00228725 -0.00295006 -0.00000675 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.05585566 -0.00054564 0.00020344 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.12512305 -0.00014224 0.00009984 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09059189 0.00032599 -0.00018566 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.15985929 0.00020420 -0.00017793 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.13691572 0.00087434 -0.00070892 -0.00000062 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.20618312 0.00026823 -0.00028535 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16291962 -0.00019769 0.00018255 -0.00000004 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23218702 -0.00007277 0.00007648 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.18738950 0.00095576 -0.00099424 -0.00000095 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.25665690 0.00011672 -0.00012966 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.19466836 -0.00084063 0.00089788 -0.00000075 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.26393575 0.00025110 -0.00030297 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.20943004 -0.00082801 0.00088201 -0.00000073 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.27869744 -0.00016341 0.00018857 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23350338 0.00065908 -0.00077111 -0.00000051 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25321923 0.00124290 -0.00152162 -0.00000189 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25395015 0.00019543 -0.00024542 -0.00000005 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29617511 -0.00041466 0.00053895 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.04373896 -0.00126884 0.00036744 -0.00000047 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.11300636 -0.00021335 0.00015122 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.07847520 0.00111587 -0.00056681 -0.00000063 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.14774260 -0.00014842 0.00011541 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.12479903 0.00179824 -0.00137075 -0.00000246 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.19406642 -0.00015995 0.00018620 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.15080293 -0.00065965 0.00058546 -0.00000039 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.22007033 -0.00011402 0.00014101 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.17527281 0.00163044 -0.00160246 -0.00000261 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.24454021 0.00032223 -0.00037023 -0.00000012 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.18255166 0.00008123 -0.00008656 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.25181906 0.00000926 -0.00000877 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.19731335 -0.00115575 0.00117350 -0.00000136 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.26658074 0.00006290 -0.00008371 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22138669 0.00234757 -0.00266780 -0.00000626 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29065409 0.00012744 -0.00018106 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24110254 0.00051967 -0.00063146 -0.00000033 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.24183346 0.00147107 -0.00176272 -0.00000259 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.28405841 0.00051118 -0.00064092 -0.00000033 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29121815 -0.00015309 0.00020872 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.28986265 -0.00023160 0.00031204 -0.00000007 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.011 0.29131358 -0.00058583 0.00082006 -0.00000048 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.22617028 -0.00013862 0.00016682 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.22762121 0.00003361 -0.00004149 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.24068014 0.00000301 -0.00000324 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.013 In1.012 0.29729467 -0.00067413 0.00089673 -0.00000060 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.25619944 -0.00009370 0.00007483 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.25765038 -0.00005771 0.00009437 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.27070930 0.00001083 -0.00001539 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.26419096 -0.00013067 0.00019353 -0.00000003 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.26564189 -0.00056899 0.00076050 -0.00000043 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.27870082 0.00009686 -0.00012813 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.28915132 0.00003027 0.00000345 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.013 In1.012 0.29060225 0.00003206 -0.00006292 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.27620959 0.00004201 -0.00005847 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.010 0.27766052 0.00026559 -0.00033976 -0.00000009 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.010 0.29071945 -0.00005436 0.00007217 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.26465186 0.00043006 -0.00055187 -0.00000024 VJAIM 1 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Mu1.0002 Se2.016 In2.009 In1.013 0.22453530 0.00017198 -0.00021275 -0.00000004 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.013 0.23759423 0.00001730 -0.00001872 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.013 0.29420876 0.00165192 -0.00205433 -0.00000339 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.013 0.24908827 -0.00003461 0.00003114 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.013 0.25053920 -0.00003312 0.00004975 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.013 0.26359813 0.00000362 -0.00000611 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.013 0.27355816 0.00091663 -0.00111663 -0.00000102 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.013 0.27500909 -0.00039138 0.00048190 -0.00000019 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.013 0.28806801 0.00001372 -0.00001688 0.00000000 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.013 0.28083701 0.00032537 -0.00042487 -0.00000014 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.013 0.28228794 0.00070063 -0.00094970 -0.00000067 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.013 0.29534687 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0.00017248 -0.00022260 -0.00000004 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.014 0.27013609 0.00000849 -0.00001058 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.014 0.27038791 -0.00070187 0.00085798 -0.00000060 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.014 0.27183884 -0.00077699 0.00097358 -0.00000076 VJAIM 1 Mu1.0003 Se2.020 In2.009 In1.014 0.28489777 0.00013213 -0.00016920 -0.00000002 VJAIM 1 Mu1.0001 Se2.021 In2.009 In1.014 0.29446125 0.00019667 -0.00024064 -0.00000005 VJAIM 1 Mu1.0002 Se2.021 In2.009 In1.014 0.29591218 0.00194375 -0.00247845 -0.00000482 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.09991585 0.00029532 -0.00018278 -0.00000005 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.015 0.10136679 0.00008319 -0.00005609 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.015 0.11442571 -0.00002943 0.00002423 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.009 In1.015 0.17104024 -0.00000743 0.00001055 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.13465209 -0.00031309 0.00024815 -0.00000008 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.015 0.13610302 -0.00005341 0.00004944 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.015 0.14916195 0.00002625 -0.00002756 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.009 In1.015 0.20577647 0.00001849 -0.00002370 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.18097592 -0.00004413 0.00005981 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.015 0.18242685 -0.00019051 0.00019741 -0.00000004 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.015 0.19548578 0.00003578 -0.00004804 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.015 0.25210030 0.00007252 -0.00009000 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.015 0.20697982 0.00023116 -0.00024966 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.015 0.20843075 0.00001457 -0.00002182 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.015 0.22148968 -0.00001497 0.00002104 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.009 In1.015 0.27810420 -0.00003022 0.00003628 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.015 0.23144970 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Mu1.0001 Se2.022 In2.009 In1.015 0.29727943 -0.00045227 0.00056618 -0.00000026 VJAIM 1 Mu1.0002 Se2.022 In2.009 In1.015 0.29873036 -0.00001533 0.00003029 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.009 In1.015 0.29801035 0.00014696 -0.00017513 -0.00000003 VJAIM 1 Mu1.0002 Se2.023 In2.009 In1.015 0.29946128 -0.00017931 0.00023266 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.07046259 -0.00038651 0.00016876 -0.00000007 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.016 0.07191352 0.00011044 -0.00004929 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.016 0.08497245 -0.00000210 0.00000156 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.009 In1.016 0.14158698 -0.00113189 0.00090726 -0.00000103 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.10519883 -0.00093070 0.00061451 -0.00000057 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.016 0.10664976 0.00029312 -0.00019687 -0.00000006 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.016 0.11970868 0.00001338 -0.00001033 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.009 In1.016 0.17632321 0.00088621 -0.00084314 -0.00000075 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.15152266 -0.00061218 0.00055644 -0.00000034 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.016 0.15297359 0.00019867 -0.00018363 -0.00000004 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.016 0.16603251 0.00001161 -0.00001261 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.016 0.22264704 0.00132421 -0.00146658 -0.00000194 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.17752656 -0.00022190 0.00020625 -0.00000005 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.016 0.17897749 0.00004306 -0.00003471 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.016 0.19203641 0.00000113 -0.00000139 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.009 In1.016 0.24865094 -0.00058708 0.00069324 -0.00000041 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.016 0.20199644 0.00032455 -0.00035034 -0.00000011 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.016 0.20344737 -0.00015052 0.00016688 -0.00000003 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.016 0.21650630 0.00001001 -0.00001438 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.009 In1.016 0.27312082 0.00138512 -0.00164959 -0.00000228 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.016 0.20927529 0.00026578 -0.00030534 -0.00000008 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.016 0.21072622 0.00067588 -0.00078152 -0.00000053 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.016 0.22378515 -0.00010441 0.00012694 -0.00000001 VJAIM 1 Mu1.0004 Se2.019 In2.009 In1.016 0.28039968 -0.00017979 0.00021471 -0.00000004 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.016 0.22403697 -0.00031258 0.00034423 -0.00000011 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.016 0.22548790 0.00012680 -0.00014133 -0.00000002 VJAIM 1 Mu1.0003 Se2.020 In2.009 In1.016 0.23854683 -0.00000536 0.00000712 0.00000000 VJAIM 1 Mu1.0004 Se2.020 In2.009 In1.016 0.29516136 -0.00093594 0.00115342 -0.00000108 VJAIM 1 Mu1.0001 Se2.021 In2.009 In1.016 0.24811032 -0.00131577 0.00158467 -0.00000209 VJAIM 1 Mu1.0002 Se2.021 In2.009 In1.016 0.24956125 0.00055013 -0.00066705 -0.00000037 VJAIM 1 Mu1.0003 Se2.021 In2.009 In1.016 0.26262017 0.00000998 -0.00001360 0.00000000 VJAIM 1 Mu1.0001 Se2.022 In2.009 In1.016 0.26782616 0.00027224 -0.00032318 -0.00000009 VJAIM 1 Mu1.0002 Se2.022 In2.009 In1.016 0.26927710 -0.00061273 0.00076995 -0.00000047 VJAIM 1 Mu1.0003 Se2.022 In2.009 In1.016 0.28233602 0.00004938 -0.00007223 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.009 In1.016 0.26855709 0.00079234 -0.00096769 -0.00000077 VJAIM 1 Mu1.0002 Se2.023 In2.009 In1.016 0.27000802 0.00000519 -0.00002084 0.00000000 VJAIM 1 Mu1.0003 Se2.023 In2.009 In1.016 0.28306694 -0.00002612 0.00003433 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.04001769 -0.00002214 0.00000731 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.017 0.04146862 -0.00013675 0.00003777 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.017 0.05452755 0.00000837 -0.00000495 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.009 In1.017 0.11114208 -0.00013498 0.00008857 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.07475393 -0.00056383 0.00027151 -0.00000015 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.017 0.07620486 0.00030196 -0.00015094 -0.00000005 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.017 0.08926378 -0.00000265 0.00000461 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.009 In1.017 0.14587831 0.00009121 -0.00007670 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.12107776 0.00003002 -0.00002070 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.017 0.12252869 0.00009312 -0.00007763 -0.00000001 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.017 0.13558761 -0.00000463 0.00001130 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.017 0.19220214 0.00012154 -0.00012802 -0.00000002 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.14708166 0.00008810 -0.00007381 -0.00000001 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.017 0.14853259 -0.00013344 0.00012080 -0.00000002 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.017 0.16159151 0.00000650 -0.00001033 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.009 In1.017 0.21820604 -0.00009349 0.00010324 -0.00000001 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.17155154 0.00025454 -0.00026146 -0.00000007 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.017 0.17300247 0.00002372 -0.00002430 0.00000000 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.017 0.18606140 -0.00000573 0.00001509 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.009 In1.017 0.24267592 0.00011761 -0.00013444 -0.00000002 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.17883039 0.00006688 -0.00006218 0.00000000 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.017 0.18028132 0.00021243 -0.00022569 -0.00000005 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.017 0.19334025 -0.00004196 0.00004430 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.009 In1.017 0.24995478 0.00036231 -0.00042139 -0.00000015 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.017 0.19359207 -0.00045730 0.00048575 -0.00000022 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.017 0.19504300 0.00013155 -0.00013732 -0.00000002 VJAIM 1 Mu1.0003 Se2.020 In2.009 In1.017 0.20810193 -0.00000091 -0.00000493 0.00000000 VJAIM 1 Mu1.0004 Se2.020 In2.009 In1.017 0.26471646 -0.00003316 0.00004360 0.00000000 VJAIM 1 Mu1.0001 Se2.021 In2.009 In1.017 0.21766542 -0.00059774 0.00066228 -0.00000040 VJAIM 1 Mu1.0002 Se2.021 In2.009 In1.017 0.21911635 0.00046463 -0.00053740 -0.00000025 VJAIM 1 Mu1.0003 Se2.021 In2.009 In1.017 0.23217527 -0.00001630 0.00003620 0.00000000 VJAIM 1 Mu1.0004 Se2.021 In2.009 In1.017 0.28878980 0.00025529 -0.00031253 -0.00000008 VJAIM 1 Mu1.0001 Se2.022 In2.009 In1.017 0.23738126 -0.00085437 0.00099199 -0.00000085 VJAIM 1 Mu1.0002 Se2.022 In2.009 In1.017 0.23883220 0.00019435 -0.00022488 -0.00000004 VJAIM 1 Mu1.0003 Se2.022 In2.009 In1.017 0.25189112 0.00002473 -0.00002818 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.009 In1.017 0.23811219 0.00072592 -0.00085960 -0.00000062 VJAIM 1 Mu1.0002 Se2.023 In2.009 In1.017 0.23956312 -0.00004886 0.00004671 0.00000000 VJAIM 1 Mu1.0003 Se2.023 In2.009 In1.017 0.25262204 -0.00002425 0.00004174 0.00000000 VJAIM 1 Mu1.0001 Se2.024 In2.009 In1.017 0.28033714 0.00012817 -0.00016266 -0.00000002 VJAIM 1 Mu1.0002 Se2.024 In2.009 In1.017 0.28178807 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Mu2.0002 Se1.030 In2.009 In1.016 0.21406064 -0.00036266 0.00039283 -0.00000014 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15365730 -0.00063671 0.00058289 -0.00000037 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.016 0.22292469 0.00110078 -0.00122687 -0.00000135 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17790139 -0.00005587 0.00006313 0.00000000 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.016 0.24716878 -0.00023610 0.00025377 -0.00000006 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18727183 -0.00005669 0.00005292 0.00000000 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25653922 -0.00000367 0.00000935 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19772962 -0.00053176 0.00056974 -0.00000030 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26699702 -0.00112094 0.00133258 -0.00000149 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20367502 -0.00011367 0.00012446 -0.00000001 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27294242 0.00067348 -0.00081206 -0.00000055 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.22101486 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Mu2.0001 Se1.026 In2.009 In1.017 0.03937351 0.00011834 -0.00002833 0.00000000 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.017 0.10864090 0.00043745 -0.00027987 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.06433386 0.00031522 -0.00013139 -0.00000004 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.017 0.13360126 -0.00006917 0.00005456 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.07552101 0.00025290 -0.00012386 -0.00000003 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.017 0.14478840 -0.00039565 0.00032585 -0.00000013 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.09989001 0.00020649 -0.00012703 -0.00000003 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.017 0.16915741 -0.00009196 0.00008433 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.11434834 0.00035910 -0.00025601 -0.00000009 VJAIM 2 Mu2.0002 Se1.030 In2.009 In1.017 0.18361574 -0.00027015 0.00026194 -0.00000007 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.12321240 -0.00026398 0.00020917 -0.00000006 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.017 0.19247979 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Mu2.0002 Se1.037 In2.009 In1.017 0.26798450 0.00033609 -0.00038911 -0.00000013 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.21567380 -0.00015210 0.00017939 -0.00000003 VJAIM 2 Mu2.0002 Se1.038 In2.009 In1.017 0.28494119 0.00020994 -0.00025707 -0.00000005 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22193869 -0.00012532 0.00014363 -0.00000002 VJAIM 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29120609 -0.00027936 0.00033755 -0.00000009 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23112006 -0.00009748 0.00009722 -0.00000001 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.25768460 0.00025552 -0.00030619 -0.00000008 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.27932577 -0.00006586 0.00007348 0.00000000 VJAIM 2 Mu2.0001 Se1.043 In2.009 In1.017 0.29764158 0.00026152 -0.00035638 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.26406727 -0.00006875 0.00006814 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.29880351 0.00002090 -0.00004002 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.23885649 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Mu2.0002 Se2.014 In1.015 In1.013 0.26670072 -0.00027868 0.00033834 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23216956 0.00028884 -0.00032983 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27849339 -0.00004069 0.00005199 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.17222255 0.00069660 -0.00068053 -0.00000047 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.24148994 -0.00041960 0.00047022 -0.00000020 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.20695878 0.00029867 -0.00031797 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.27622618 0.00057918 -0.00070700 -0.00000041 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.25328261 -0.00020459 0.00023592 -0.00000005 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.27928651 0.00039011 -0.00048855 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.26775565 -0.00022160 0.00027622 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.25619792 -0.00005512 0.00005969 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.29093416 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Mu2.0001 Se2.017 In1.016 In1.013 0.27504403 0.00000180 0.00000492 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29951391 0.00040374 -0.00052045 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.14276928 -0.00024371 0.00020548 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.21203668 0.00011738 -0.00013351 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17750552 -0.00007970 0.00008252 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24677291 -0.00037730 0.00042425 -0.00000016 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.22382935 0.00006409 -0.00006944 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.29309674 -0.00052011 0.00063087 -0.00000033 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.24983325 -0.00013107 0.00015026 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.27430313 0.00026262 -0.00032475 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.28158198 0.00003032 -0.00003300 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.29634366 0.00008357 -0.00011022 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12587161 -0.00046284 0.00035030 -0.00000016 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19513901 0.00027603 -0.00028419 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.16060784 -0.00039508 0.00036333 -0.00000014 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.22987524 -0.00051247 0.00057683 -0.00000030 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20693167 0.00007951 -0.00008799 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27619907 -0.00088180 0.00106822 -0.00000094 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.23293557 -0.00022625 0.00026002 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25740546 0.00054549 -0.00066901 -0.00000036 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26468431 0.00030124 -0.00037947 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.27944599 -0.00024465 0.00030207 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.009 0.29531454 0.00022480 -0.00028300 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23731075 0.00010674 -0.00011833 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27204698 -0.00009023 0.00010382 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22575302 0.00008295 -0.00009381 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29502042 -0.00027054 0.00031743 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26048926 0.00002233 -0.00002300 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16206066 0.00000995 -0.00000621 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23132805 -0.00003651 0.00003574 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19679689 0.00001046 -0.00001851 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26606429 0.00004693 -0.00005552 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24312072 0.00009347 -0.00010473 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26912462 -0.00006395 0.00008774 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29359450 0.00001968 -0.00002481 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13753516 0.00024136 -0.00019384 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20680256 0.00002139 -0.00001312 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17227140 0.00016972 -0.00016801 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24153880 0.00000487 0.00000381 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21859523 -0.00003949 0.00004527 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28786262 0.00065585 -0.00080847 -0.00000053 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24459913 0.00002573 -0.00002591 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26906901 -0.00034612 0.00042325 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27634786 -0.00012058 0.00015318 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29110954 0.00019705 -0.00026264 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11232438 0.00027998 -0.00019708 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18159178 -0.00009569 0.00009394 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14706062 0.00014603 -0.00012052 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21632801 0.00004467 -0.00004569 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19338445 -0.00010869 0.00011209 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26265184 0.00048002 -0.00057348 -0.00000028 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21938835 0.00015619 -0.00018090 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28865574 0.00008364 -0.00008621 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24385823 -0.00035305 0.00042949 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25113708 -0.00014266 0.00018009 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26589876 0.00020229 -0.00024821 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28997211 0.00002841 -0.00002419 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09542671 -0.00014023 0.00008601 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16469411 0.00017221 -0.00015360 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13016294 -0.00020881 0.00016538 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19943034 -0.00024153 0.00025106 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17648677 0.00011564 -0.00011864 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24575417 -0.00026567 0.00030332 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20249067 -0.00002463 0.00002822 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27175807 0.00011784 -0.00014677 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22696056 0.00025703 -0.00030672 -0.00000008 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29622795 -0.00019674 0.00023404 -0.00000005 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23423941 0.00008574 -0.00010650 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24900109 -0.00038055 0.00045908 -0.00000017 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27307443 -0.00016596 0.00020157 -0.00000003 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29279028 -0.00038070 0.00049033 -0.00000019 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29352120 0.00047212 -0.00061625 -0.00000029 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06597345 0.00021896 -0.00009229 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13524084 -0.00007856 0.00006446 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10070968 0.00024131 -0.00015264 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16997708 0.00016840 -0.00015088 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14703351 -0.00009193 0.00008127 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21630091 0.00055689 -0.00060361 -0.00000034 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17303741 0.00007502 -0.00007075 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24230481 -0.00002897 0.00004415 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19750729 -0.00031003 0.00033102 -0.00000010 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26677469 0.00026417 -0.00031868 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20478615 -0.00014112 0.00015614 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27405354 0.00034573 -0.00041843 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21954783 0.00035490 -0.00040014 -0.00000014 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28881522 -0.00034929 0.00043543 -0.00000015 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24362117 0.00017895 -0.00020876 -0.00000004 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26333702 0.00026326 -0.00033442 -0.00000009 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26406794 -0.00054594 0.00067157 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24688370 -0.00060314 0.00071932 -0.00000043 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28161993 -0.00026640 0.00035286 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.004 0.29761174 0.00010115 -0.00017528 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23530314 0.00087085 -0.00104569 -0.00000091 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27003938 0.00039215 -0.00051499 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17182723 0.00107531 -0.00102497 -0.00000110 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24109462 -0.00098724 0.00110531 -0.00000109 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20656346 0.00015199 -0.00011786 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27583086 -0.00007986 0.00007187 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25288729 0.00028805 -0.00039057 -0.00000011 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.27889119 0.00060698 -0.00082988 -0.00000050 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.25147458 -0.00002069 -0.00000914 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.28621081 -0.00008020 0.00005897 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.18916598 0.00060114 -0.00064369 -0.00000039 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.25843338 -0.00064049 0.00075128 -0.00000048 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22390222 0.00034144 -0.00040682 -0.00000014 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29316961 0.00060626 -0.00076614 -0.00000046 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27022604 0.00003049 0.00003463 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29622994 -0.00008690 0.00012920 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.12569007 0.00056616 -0.00042704 -0.00000024 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.19495746 -0.00064493 0.00063002 -0.00000041 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16042630 -0.00018518 0.00019994 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.22969370 0.00035292 -0.00039997 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.20675013 0.00021401 -0.00025323 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.27601753 -0.00008638 0.00004923 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.23275403 0.00017663 -0.00022338 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.25722391 -0.00067550 0.00083817 -0.00000057 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.26450277 -0.00008954 0.00011226 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.27926445 -0.00022308 0.00026420 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11410951 0.00006016 -0.00004071 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18337691 -0.00007085 0.00006572 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14884575 0.00018558 -0.00014186 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21811314 -0.00016422 0.00018697 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19516957 0.00010592 -0.00012553 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26443697 0.00000261 -0.00002411 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22117347 0.00028112 -0.00032478 -0.00000009 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29044087 -0.00022299 0.00031150 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.24564336 -0.00006579 0.00009099 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25292221 -0.00005665 0.00007258 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26768389 -0.00058820 0.00072339 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29175724 -0.00005045 0.00006542 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.23935789 -0.00068430 0.00082153 -0.00000056 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27409412 0.00068710 -0.00085931 -0.00000059 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17704929 0.00024807 -0.00027205 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24631669 0.00044039 -0.00049470 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21178552 -0.00005182 0.00007631 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28105292 -0.00023960 0.00028315 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25810935 0.00032506 -0.00037799 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28411325 -0.00001228 -0.00000360 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11357337 -0.00120399 0.00083372 -0.00000100 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18284077 0.00142987 -0.00136973 -0.00000196 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14830961 -0.00053522 0.00046691 -0.00000025 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21757701 -0.00107433 0.00115019 -0.00000124 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19463344 0.00026873 -0.00026977 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26390083 -0.00169133 0.00201545 -0.00000341 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22063734 -0.00068015 0.00076378 -0.00000052 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.28990473 0.00084937 -0.00106168 -0.00000090 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.24510722 0.00140236 -0.00167552 -0.00000235 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25238607 0.00072516 -0.00090773 -0.00000066 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26714775 -0.00038575 0.00046296 -0.00000018 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29122110 0.00008600 -0.00011611 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10199282 -0.00039407 0.00024683 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17126021 -0.00016359 0.00015014 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13672905 0.00013374 -0.00010171 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20599645 0.00011241 -0.00011652 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18305288 -0.00009067 0.00008736 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25232028 0.00008142 -0.00009216 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20905678 -0.00034472 0.00036790 -0.00000013 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27832418 -0.00007644 0.00009141 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23352666 0.00007831 -0.00009036 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24080552 0.00013273 -0.00015373 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25556720 -0.00035424 0.00042749 -0.00000015 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27964054 0.00019586 -0.00022701 -0.00000004 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29935639 -0.00051422 0.00065466 -0.00000034 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.05585566 -0.00006772 0.00002221 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.12512305 -0.00027267 0.00019604 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09059189 0.00025820 -0.00014707 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.15985929 0.00019818 -0.00017294 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.13691572 -0.00016501 0.00013660 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.20618312 0.00031356 -0.00032919 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16291962 -0.00013546 0.00011738 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23218702 -0.00014709 0.00016879 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.18738950 -0.00022917 0.00024515 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.25665690 0.00029346 -0.00033711 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.19466836 -0.00002572 0.00003597 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.26393575 0.00040002 -0.00047528 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.20943004 0.00040776 -0.00045701 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.27869744 -0.00023667 0.00028303 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23350338 0.00036027 -0.00040910 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25321923 -0.00055906 0.00067192 -0.00000038 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25395015 0.00026118 -0.00030050 -0.00000008 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29617511 -0.00010202 0.00015014 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9917 1.9911 1.9904 1.9896 1.9892 1.9889 1.9879 1.9873 1 FE1 1s 0.0316 0.4133 0.0133 0.0242 0.0240 0.0952 0.0177 0.0160 0.0064 0.0186 2 FE1 1s 0.0556 0.7258 0.0179 0.0458 0.0447 0.1755 0.0322 0.0279 0.0122 0.0336 3 FE1 1s 0.0345 0.4876 0.0102 0.0608 0.0414 0.1364 0.0262 0.0404 0.0064 0.0374 4 FE1 1s 0.0143 0.0171 0.0998 -0.0362 -0.0410 0.0068 0.0065 -0.0608 0.0297 0.0109 5 FE1 1s -0.0161 0.0119 -0.0769 -0.0706 0.0675 -0.1035 0.0115 0.1006 -0.1069 -0.0011 6 FE1 1s 0.0067 -0.0091 0.0046 0.0179 0.0323 0.0231 -0.0062 -0.0250 -0.0193 0.0466 7 FE1 2px 0.0000 -0.0003 0.0086 -0.0111 0.0619 -0.0123 -0.0282 0.0041 0.0011 -0.0787 8 FE1 2px 0.0001 -0.0017 0.0566 -0.0731 0.4062 -0.0808 -0.1861 0.0269 0.0074 -0.5230 9 FE1 2px 0.0001 -0.0011 0.0284 -0.0342 0.2115 -0.0444 -0.0957 0.0150 0.0221 -0.2916 10 FE1 2px -0.0004 0.0013 -0.0027 0.0001 0.0244 -0.0109 0.0114 0.0003 0.0033 0.0038 11 FE1 2px -0.0008 0.0024 0.0174 -0.0460 0.1168 -0.0033 -0.0788 0.0044 -0.1108 0.1245 12 FE1 2pz -0.0007 0.0015 -0.0647 -0.0722 -0.0073 -0.0017 0.0014 0.0056 0.0023 0.0155 13 FE1 2pz -0.0042 0.0098 -0.4269 -0.4768 -0.0486 -0.0115 0.0094 0.0371 0.0156 0.1037 14 FE1 2pz -0.0024 -0.0004 -0.2344 -0.2443 -0.0198 0.0138 0.0088 0.0219 0.0103 0.0698 15 FE1 2pz -0.0142 0.0369 -0.0595 -0.1019 -0.0237 -0.1105 -0.0188 0.0526 -0.0235 -0.0918 16 FE1 2pz -0.0034 0.0327 -0.0061 -0.0769 -0.0806 -0.0750 -0.0025 -0.0073 0.0418 -0.1123 17 FE1 3d0 0.0085 -0.0869 0.5394 -0.4739 -0.0937 0.3387 0.0865 -0.1244 0.0691 -0.0265 18 FE1 3d0 0.0051 -0.0311 0.2169 -0.1880 -0.0342 0.1385 0.0344 -0.0525 0.0255 -0.0045 19 FE1 3d0 0.0184 -0.0194 0.0406 0.0228 -0.0461 0.0687 0.0195 -0.0963 0.0662 -0.0054 20 FE1 3d1+ -0.0005 0.0056 -0.0331 0.0260 0.0148 -0.0193 -0.0196 0.0086 -0.0382 0.0186 21 FE1 3d1+ -0.0002 0.0021 -0.0101 0.0036 0.0257 -0.0075 -0.0211 0.0039 -0.0407 0.0286 22 FE1 3d1+ 0.0003 -0.0048 0.0283 -0.0386 0.1379 0.0161 -0.0895 0.0122 -0.1166 0.1578 23 FE1 3d2+ 0.0001 -0.0004 0.0009 0.0008 -0.0109 -0.0004 0.0085 -0.0011 0.0274 -0.0145 24 FE1 3d2+ -0.0002 0.0000 -0.0020 0.0044 -0.0208 -0.0006 0.0135 -0.0012 0.0294 -0.0239 25 FE1 3d2+ 0.0011 -0.0037 -0.0047 0.0224 -0.0168 0.0132 -0.0197 0.0073 0.0432 -0.0064 26 FE1 4f0 -0.0001 0.0000 -0.0021 -0.0012 0.0001 -0.0007 -0.0003 0.0000 -0.0005 0.0014 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0011 -0.0024 0.0005 0.0015 -0.0002 0.0005 0.0031 28 FE1 4f2+ 0.0000 0.0001 -0.0001 -0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0005 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0004 0.0000 -0.0004 -0.0001 -0.0001 -0.0001 0.0003 30 FE2 1s 0.4221 -0.0353 -0.0251 0.0024 0.0075 0.0264 0.0093 0.0642 -0.0005 -0.0181 31 FE2 1s 0.7515 -0.0626 -0.0499 0.0052 0.0147 0.0494 0.0179 0.1228 -0.0015 -0.0367 32 FE2 1s 0.4775 -0.0423 -0.0274 0.0021 0.0099 0.0440 0.0149 0.1054 0.0008 -0.0236 33 FE2 1s 0.0315 0.0095 0.0353 -0.0312 -0.0061 -0.0957 -0.0163 -0.0359 -0.0287 0.0187 34 FE2 1s 0.0058 -0.0116 0.0467 0.0663 -0.0792 0.0891 -0.0128 -0.0969 0.1152 -0.0287 35 FE2 1s -0.0010 0.0116 -0.0081 -0.0249 -0.0272 -0.0293 0.0000 0.0035 0.0136 -0.0411 36 FE2 2px 0.0000 0.0000 0.0006 -0.0015 0.0176 -0.0166 0.0846 -0.0078 -0.0369 -0.0132 37 FE2 2px 0.0002 0.0000 0.0039 -0.0102 0.1158 -0.1095 0.5597 -0.0517 -0.2450 -0.0876 38 FE2 2px 0.0000 0.0000 0.0016 -0.0045 0.0583 -0.0561 0.2841 -0.0259 -0.1136 -0.0444 39 FE2 2px -0.0002 -0.0006 0.0080 -0.0134 0.0449 -0.0107 0.0316 -0.0006 -0.0299 0.0338 40 FE2 2px 0.0009 0.0003 -0.0030 0.0039 -0.0069 -0.0170 0.0966 -0.0124 -0.0313 -0.0391 41 FE2 2pz -0.0008 0.0003 0.0190 -0.0100 -0.0107 -0.0224 0.0044 0.0870 -0.0027 0.0079 42 FE2 2pz -0.0052 0.0022 0.1244 -0.0654 -0.0707 -0.1482 0.0291 0.5759 -0.0177 0.0530 43 FE2 2pz 0.0004 0.0000 0.0712 -0.0348 -0.0364 -0.0767 0.0136 0.2781 -0.0091 0.0335 44 FE2 2pz -0.0286 0.0156 0.0260 -0.0546 -0.0236 -0.0567 -0.0024 0.1441 -0.0104 -0.0546 45 FE2 2pz -0.0174 0.0058 0.0078 -0.0076 -0.0265 0.0031 0.0043 0.0656 0.0226 -0.0395 46 FE2 3d0 0.0017 -0.0035 0.0369 -0.0232 -0.0052 0.0186 0.0042 -0.0126 0.0037 0.0025 47 FE2 3d0 0.0019 0.0005 0.0185 -0.0127 -0.0058 0.0000 -0.0001 -0.0095 0.0022 -0.0048 48 FE2 3d0 -0.0193 0.0178 0.0031 -0.0735 0.0016 -0.0464 -0.0010 0.0458 -0.0332 -0.0342 49 FE2 3d1+ -0.0001 0.0001 0.0000 -0.0003 0.0031 0.0007 -0.0178 0.0024 0.0308 0.0084 50 FE2 3d1+ 0.0002 0.0000 0.0005 -0.0012 0.0019 0.0030 -0.0264 0.0023 0.0299 0.0097 51 FE2 3d1+ -0.0006 -0.0018 0.0101 -0.0138 0.0409 0.0178 -0.1005 0.0170 -0.0034 0.0713 52 FE2 3d2+ 0.0000 -0.0002 0.0011 -0.0007 -0.0009 0.0025 -0.0114 0.0010 0.0143 0.0077 53 FE2 3d2+ -0.0002 -0.0002 0.0011 -0.0012 0.0011 0.0035 -0.0183 0.0025 0.0132 0.0098 54 FE2 3d2+ 0.0022 0.0022 -0.0116 0.0166 -0.0702 -0.0039 0.0230 -0.0145 0.0718 -0.0689 55 FE2 4f0 0.0002 -0.0001 0.0008 -0.0005 -0.0001 0.0009 -0.0002 -0.0004 0.0003 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0003 0.0008 -0.0002 0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0003 0.0009 -0.0004 0.0002 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0005 -0.0001 0.0005 0.0000 0.0001 59 H1 1s 0.0002 -0.0011 0.0185 -0.0147 0.0140 -0.0484 0.0110 -0.0202 0.0781 0.0413 60 H1 1s 0.0016 -0.0008 0.0050 -0.0258 0.0425 -0.0086 0.0032 -0.0217 -0.0448 0.0410 61 H23 1s 0.0000 -0.0006 0.0268 -0.0177 -0.0470 -0.0644 -0.0342 -0.0395 -0.0836 -0.0099 62 H23 1s 0.0042 0.0009 -0.0170 -0.0076 -0.0544 -0.0102 -0.0092 -0.0375 0.0488 -0.0542 63 O1 1s -0.0139 -0.0168 -0.0898 0.0220 -0.1050 0.2483 -0.0600 0.0439 -0.2740 -0.1487 64 O1 1s 0.0160 0.0206 0.0953 -0.0243 0.1676 -0.3069 0.0754 -0.0458 0.2788 0.2097 65 O1 2px -0.0071 -0.0088 -0.0182 -0.0088 -0.0142 0.0076 -0.0060 -0.0191 0.0326 0.0213 66 O1 2px -0.0079 -0.0101 -0.0061 -0.0042 -0.0378 0.0296 -0.0085 -0.0112 0.0398 -0.0043 67 O1 2px -0.0016 -0.0017 0.0157 0.0073 -0.0663 0.0081 -0.0017 0.0062 0.0880 -0.0433 68 O1 2pz -0.0078 0.0103 0.0105 0.0012 0.0274 -0.0152 -0.0434 -0.0107 0.0232 0.0033 69 O1 2pz -0.0066 0.0067 0.0133 -0.0024 0.0286 -0.0065 -0.0509 -0.0044 0.0161 0.0140 70 O1 2pz 0.0203 -0.0224 0.0148 0.0931 -0.0763 0.0615 0.0893 -0.1061 0.0937 -0.0504 71 O1 3d0 0.0002 0.0003 -0.0023 0.0012 0.0001 0.0014 0.0001 0.0008 -0.0045 -0.0019 72 O1 3d1+ 0.0005 -0.0007 0.0001 0.0001 -0.0018 0.0005 0.0035 -0.0003 0.0006 -0.0003 73 O1 3d2+ 0.0005 0.0003 0.0053 -0.0023 0.0038 -0.0085 0.0025 -0.0020 0.0106 0.0061 74 O23 1s -0.0274 -0.0321 -0.1584 -0.0045 0.2461 0.2992 0.1622 0.0896 0.3052 0.0095 75 O23 1s 0.0331 0.0400 0.1506 0.0401 -0.3289 -0.3649 -0.2006 -0.0955 -0.3189 -0.0421 76 O23 2px 0.0072 0.0079 0.0228 0.0039 0.0325 -0.0108 0.0214 0.0186 0.0191 0.0172 77 O23 2px 0.0077 0.0090 0.0060 0.0116 0.0029 -0.0220 0.0103 0.0110 0.0259 -0.0072 78 O23 2px 0.0040 0.0012 -0.0449 0.0569 -0.1375 0.0101 -0.0083 -0.0014 0.1838 -0.1238 79 O23 2py 0.0124 0.0124 0.0384 0.0164 -0.0402 0.0117 -0.0131 0.0311 0.0262 0.0099 80 O23 2py 0.0135 0.0162 0.0124 0.0136 -0.0492 -0.0192 -0.0268 0.0200 0.0171 -0.0059 81 O23 2py -0.0001 0.0011 -0.0308 0.0054 0.0405 0.0000 -0.0126 0.0043 -0.0264 0.0296 82 O23 2pz -0.0154 0.0176 0.0279 0.0048 -0.0347 -0.0179 0.0317 -0.0409 -0.0273 -0.0095 83 O23 2pz -0.0137 0.0106 0.0304 0.0045 -0.0357 -0.0068 0.0485 -0.0285 -0.0156 -0.0185 84 O23 2pz 0.0402 -0.0562 0.0776 0.1314 0.0900 0.1817 -0.0965 -0.1727 0.0087 0.2258 85 O23 3d2- 0.0009 0.0006 0.0080 -0.0017 -0.0076 -0.0089 -0.0049 -0.0033 -0.0104 -0.0006 86 O23 3d1- -0.0010 0.0014 -0.0016 0.0014 -0.0018 -0.0019 0.0034 -0.0003 0.0001 -0.0027 87 O23 3d0 0.0004 0.0004 -0.0041 0.0020 0.0021 0.0022 0.0004 0.0017 0.0044 0.0010 88 O23 3d1+ -0.0006 0.0007 -0.0005 0.0008 -0.0002 -0.0009 -0.0002 0.0001 -0.0003 -0.0008 89 O23 3d2+ -0.0005 -0.0004 -0.0042 0.0007 0.0062 0.0048 0.0034 0.0019 0.0056 0.0002 90 N12 1s 0.0018 0.0158 -0.0021 -0.0570 0.0249 -0.0413 -0.0274 -0.0130 -0.0409 0.0106 91 N12 2px -0.0036 -0.0331 0.0004 0.1377 -0.0605 0.0945 0.0640 0.0303 0.1003 -0.0284 92 N12 2px -0.0016 -0.0331 -0.0034 0.1493 -0.1436 0.0964 0.1037 0.0122 0.1616 -0.1108 93 N12 2py -0.0063 -0.0577 0.0009 0.2396 -0.1109 0.1651 0.1140 0.0521 0.1768 -0.0543 94 N12 2py -0.0018 -0.0575 0.0136 0.2187 -0.1173 0.1655 0.1048 0.0295 0.1869 -0.0577 95 N12 2pz -0.0049 -0.0486 0.0122 0.1828 -0.0934 0.1418 0.0947 0.0393 0.1460 -0.0462 96 N12 2pz -0.0077 -0.0585 0.0040 0.2421 -0.0886 0.1609 0.1098 0.0591 0.1545 -0.0330 97 N3 1s 0.0009 0.0083 -0.0126 -0.0069 -0.0525 -0.0214 0.0173 -0.0086 0.0408 -0.0607 98 N3 2px 0.0023 0.0197 -0.0273 -0.0249 -0.1407 -0.0531 0.0464 -0.0239 0.1099 -0.1642 99 N3 2px -0.0005 0.0142 -0.0375 0.0086 -0.1524 -0.0430 0.0583 -0.0058 0.1277 -0.1762 100 N3 2pz -0.0041 -0.0393 0.0660 0.0312 0.2791 0.1086 -0.0927 0.0427 -0.2207 0.3272 101 N3 2pz -0.0062 -0.0497 0.0771 0.0481 0.3492 0.1321 -0.1214 0.0599 -0.2727 0.4088 102 N45 1s 0.0132 -0.0009 -0.0026 0.0039 0.0078 -0.0080 0.0217 -0.0573 -0.0168 0.0076 103 N45 2px -0.0284 0.0023 0.0069 -0.0112 -0.0200 0.0182 -0.0517 0.1378 0.0403 -0.0206 104 N45 2px -0.0275 0.0034 0.0099 -0.0226 -0.0088 0.0249 -0.1214 0.1303 0.0444 0.0116 105 N45 2py -0.0492 0.0040 0.0115 -0.0190 -0.0359 0.0324 -0.0961 0.2388 0.0739 -0.0355 106 N45 2py -0.0426 0.0078 0.0072 -0.0271 -0.0480 0.0149 -0.0732 0.1891 0.0734 -0.0518 107 N45 2pz 0.0398 -0.0032 -0.0102 0.0158 0.0296 -0.0276 0.0796 -0.1913 -0.0609 0.0282 108 N45 2pz 0.0443 -0.0027 -0.0076 0.0099 0.0244 -0.0232 0.0901 -0.2366 -0.0610 0.0221 109 N6 1s 0.0064 -0.0005 -0.0016 0.0028 -0.0044 0.0041 -0.0310 -0.0243 0.0176 0.0104 110 N6 2px 0.0278 -0.0023 -0.0083 0.0156 -0.0237 0.0216 -0.1516 -0.1164 0.0885 0.0496 111 N6 2px 0.0250 -0.0042 -0.0084 0.0249 -0.0343 0.0326 -0.1658 -0.0949 0.1065 0.0456 112 N6 2pz 0.0193 -0.0015 -0.0064 0.0112 -0.0176 0.0151 -0.1085 -0.0797 0.0635 0.0344 113 N6 2pz 0.0212 -0.0017 -0.0024 0.0043 -0.0056 0.0202 -0.1257 -0.0948 0.0570 0.0520 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9871 1.9850 1.9847 1.9734 1.9726 1.9707 1.9687 1.9660 1.0174 1.0104 1 FE1 1s 0.0581 0.0074 -0.0005 0.0042 -0.0563 -0.0019 -0.0194 -0.0004 -0.0014 -0.0012 2 FE1 1s 0.1070 0.0068 -0.0004 0.0082 -0.1150 -0.0039 -0.0383 -0.0010 -0.0032 -0.0028 3 FE1 1s 0.1036 0.0383 -0.0024 0.0079 -0.0848 -0.0039 -0.0459 -0.0003 -0.0033 -0.0023 4 FE1 1s 0.1001 -0.0200 0.0113 -0.0231 0.0940 0.0131 0.1508 0.0009 0.0133 0.0002 5 FE1 1s -0.2285 0.0126 -0.1322 0.0393 -0.2029 -0.0182 -0.3209 0.0181 -0.0218 0.0456 6 FE1 1s 0.0561 -0.0472 -0.0050 0.0056 0.0023 0.0025 0.0220 0.0050 0.0015 0.0069 7 FE1 2px 0.0315 0.0004 -0.0006 0.0083 0.0003 0.0149 -0.0013 0.0063 0.0006 0.0010 8 FE1 2px 0.2094 0.0024 -0.0041 0.0573 0.0020 0.1026 -0.0091 0.0436 0.0043 0.0073 9 FE1 2px 0.1183 0.0018 0.0013 0.0208 0.0003 0.0501 -0.0049 0.0163 -0.0011 -0.0039 10 FE1 2px -0.0031 -0.0006 -0.0302 0.0000 0.0046 -0.0559 0.0128 -0.0705 -0.0289 -0.0008 11 FE1 2px -0.0700 -0.0039 0.0545 0.0251 0.0000 -0.0053 0.0018 0.0129 0.0163 0.0225 12 FE1 2pz 0.0453 0.0144 -0.0003 -0.0010 0.0171 0.0003 0.0015 0.0000 -0.0003 -0.0003 13 FE1 2pz 0.3033 0.0970 -0.0018 -0.0067 0.1178 0.0021 0.0104 0.0003 -0.0023 -0.0024 14 FE1 2pz 0.2007 0.0559 -0.0013 -0.0041 0.0647 0.0017 0.0171 0.0005 -0.0002 0.0000 15 FE1 2pz -0.2810 0.0555 -0.0034 0.0178 -0.0532 -0.0133 -0.1608 -0.0031 -0.0025 -0.0003 16 FE1 2pz -0.1588 0.0120 0.0255 -0.0095 0.0178 -0.0033 -0.0010 -0.0098 0.0011 -0.0172 17 FE1 3d0 0.0475 0.0269 -0.0032 -0.0060 -0.0473 -0.0106 0.0535 -0.0063 -0.0203 -0.0068 18 FE1 3d0 0.0272 0.0003 -0.0023 -0.0025 -0.0171 -0.0028 0.0283 -0.0017 -0.0043 0.0026 19 FE1 3d0 0.1622 -0.1090 0.0243 -0.0180 0.0224 0.0054 0.1283 -0.0074 -0.0008 -0.0175 20 FE1 3d1+ -0.0120 -0.0022 0.0023 0.0352 0.0050 0.0523 -0.0103 0.0116 -0.5361 -0.3157 21 FE1 3d1+ -0.0152 -0.0020 0.0034 0.0246 0.0023 0.0260 -0.0051 0.0154 -0.1731 -0.0992 22 FE1 3d1+ -0.0466 0.0105 0.0787 0.0071 -0.0025 0.0308 -0.0164 0.0530 0.0536 0.0486 23 FE1 3d2+ 0.0052 -0.0002 -0.0005 0.0205 0.0009 -0.0534 0.0050 -0.0245 -0.3059 0.5449 24 FE1 3d2+ 0.0083 -0.0002 -0.0055 0.0180 0.0005 -0.0311 0.0041 -0.0180 -0.0989 0.1641 25 FE1 3d2+ 0.0296 0.0090 0.0876 -0.0370 -0.0010 -0.0147 -0.0077 -0.0044 0.0049 -0.0435 26 FE1 4f0 0.0010 0.0007 0.0000 0.0000 0.0010 0.0002 0.0015 0.0002 0.0002 0.0002 27 FE1 4f1+ -0.0012 0.0000 0.0000 -0.0010 -0.0001 -0.0014 0.0000 0.0010 0.0003 -0.0002 28 FE1 4f2+ -0.0002 -0.0001 0.0000 -0.0012 -0.0001 0.0024 -0.0002 0.0002 0.0001 0.0004 29 FE1 4f3+ 0.0006 0.0005 0.0000 -0.0001 0.0012 0.0001 0.0016 0.0001 0.0000 0.0001 30 FE2 1s -0.0436 0.0714 -0.0003 0.0017 -0.0254 0.0043 0.0613 0.0028 0.0002 -0.0001 31 FE2 1s -0.0888 0.1385 -0.0016 0.0036 -0.0546 0.0092 0.1291 0.0060 0.0001 -0.0004 32 FE2 1s -0.0557 0.1293 0.0031 0.0020 -0.0322 0.0069 0.1033 0.0048 0.0022 0.0005 33 FE2 1s -0.0193 -0.0361 -0.0265 0.0060 0.0373 -0.0246 -0.3851 -0.0145 -0.0115 0.0029 34 FE2 1s 0.1796 -0.0105 0.1365 -0.0340 0.1585 0.0188 0.3721 -0.0174 0.0184 -0.0485 35 FE2 1s -0.0612 0.0083 0.0071 -0.0075 0.0019 -0.0014 -0.0226 -0.0045 0.0006 -0.0053 36 FE2 2px 0.0055 0.0003 0.0574 0.0072 0.0004 0.0005 0.0007 -0.0156 -0.0005 0.0002 37 FE2 2px 0.0368 0.0023 0.3870 0.0495 0.0031 0.0037 0.0049 -0.1091 -0.0040 0.0017 38 FE2 2px 0.0186 0.0014 0.2071 0.0152 0.0011 0.0033 0.0024 -0.0367 0.0059 -0.0055 39 FE2 2px -0.0147 0.0018 -0.0828 -0.0373 -0.0050 0.0281 -0.0161 0.1368 0.0175 0.0176 40 FE2 2px 0.0144 -0.0063 -0.2272 0.0217 0.0017 -0.0210 0.0036 -0.0116 -0.0313 0.0246 41 FE2 2pz 0.0168 -0.0597 0.0005 0.0005 -0.0106 0.0012 0.0151 0.0006 -0.0001 -0.0002 42 FE2 2pz 0.1123 -0.4019 0.0034 0.0033 -0.0735 0.0080 0.1052 0.0043 -0.0008 -0.0011 43 FE2 2pz 0.0720 -0.2260 0.0012 0.0009 -0.0274 0.0041 0.0512 0.0022 0.0009 0.0016 44 FE2 2pz -0.1670 0.2627 0.0085 0.0134 0.0242 -0.0167 -0.2069 -0.0076 -0.0029 -0.0075 45 FE2 2pz -0.0454 0.1354 0.0274 -0.0163 0.0286 0.0033 0.0302 -0.0074 0.0046 -0.0097 46 FE2 3d0 0.0116 0.0004 -0.0004 -0.0018 0.0402 0.0027 0.0428 0.0017 -0.1583 -0.2217 47 FE2 3d0 -0.0078 -0.0021 0.0020 -0.0023 0.0233 0.0013 0.0112 0.0002 -0.0377 -0.0536 48 FE2 3d0 -0.1561 0.0723 -0.0387 0.0385 -0.0133 -0.0103 -0.0367 0.0063 -0.0073 0.0170 49 FE2 3d1+ -0.0040 0.0006 0.0706 -0.0557 -0.0034 -0.0103 -0.0034 0.0989 -0.6201 0.1531 50 FE2 3d1+ -0.0046 0.0000 0.0818 -0.0389 -0.0024 0.0002 -0.0022 0.0593 -0.1335 0.0263 51 FE2 3d1+ -0.0259 0.0140 0.2013 -0.0428 -0.0058 0.0256 -0.0206 0.0596 0.0684 -0.0160 52 FE2 3d2+ -0.0027 0.0004 0.0446 0.0370 0.0027 -0.0044 -0.0010 0.0910 0.1003 0.5876 53 FE2 3d2+ -0.0041 0.0020 0.0528 0.0269 0.0016 -0.0013 -0.0017 0.0561 0.0311 0.1277 54 FE2 3d2+ 0.0244 -0.0193 0.0200 -0.0036 0.0023 -0.0016 0.0114 0.0474 0.0001 -0.0482 55 FE2 4f0 0.0001 -0.0006 0.0008 -0.0001 0.0005 0.0002 0.0019 0.0002 0.0003 0.0002 56 FE2 4f1+ 0.0001 -0.0003 -0.0009 -0.0007 0.0000 -0.0015 0.0001 0.0003 0.0007 -0.0002 57 FE2 4f2+ 0.0001 -0.0005 -0.0010 0.0013 0.0001 -0.0009 0.0001 0.0020 0.0000 -0.0009 58 FE2 4f3+ 0.0001 0.0005 0.0001 0.0000 -0.0003 -0.0001 -0.0017 -0.0001 0.0000 0.0000 59 H1 1s 0.0078 0.0199 0.0037 0.0577 -0.1229 0.1662 0.0307 -0.0790 -0.0030 0.0198 60 H1 1s -0.0249 -0.0293 -0.0613 0.0312 -0.0496 0.0665 0.0262 -0.0345 -0.0025 0.0420 61 H23 1s 0.0539 0.0407 -0.0036 -0.0366 -0.2496 -0.1605 0.0871 0.0839 -0.0026 -0.0273 62 H23 1s 0.0033 -0.0540 0.0623 -0.0244 -0.1030 -0.0629 0.0489 0.0368 0.0010 -0.0453 63 O1 1s -0.0412 -0.0859 0.0097 -0.0123 -0.0004 0.0491 0.0012 -0.0327 -0.0077 0.0483 64 O1 1s 0.0357 0.0978 -0.0594 0.0473 0.0145 -0.1032 0.0030 0.0542 0.0043 -0.0766 65 O1 2px -0.0032 0.0018 0.0080 0.1205 -0.2562 0.3532 0.0667 -0.1726 -0.0166 0.0515 66 O1 2px 0.0151 0.0137 0.0360 0.0959 -0.2038 0.2956 0.0557 -0.1479 -0.0121 0.0569 67 O1 2px 0.0326 0.0309 0.0823 0.0087 -0.0183 0.0568 -0.0090 -0.0284 0.0052 -0.0004 68 O1 2pz -0.0104 0.0121 0.0201 -0.0189 0.1095 -0.1926 0.3315 -0.3918 -0.0330 0.0165 69 O1 2pz -0.0103 0.0173 0.0429 -0.0241 0.0920 -0.1544 0.2627 -0.3181 -0.0287 0.0041 70 O1 2pz 0.2391 -0.1160 -0.1090 -0.0134 0.0712 -0.0374 0.1890 -0.0637 -0.0379 -0.0260 71 O1 3d0 -0.0001 -0.0015 -0.0012 -0.0018 0.0051 -0.0078 -0.0035 0.0066 -0.0005 -0.0006 72 O1 3d1+ 0.0029 -0.0017 -0.0028 -0.0003 0.0006 -0.0018 -0.0011 0.0004 -0.0021 -0.0021 73 O1 3d2+ 0.0013 0.0033 -0.0006 0.0048 -0.0073 0.0102 0.0018 -0.0047 0.0004 0.0024 74 O23 1s -0.2189 -0.1779 -0.0097 0.0090 0.0029 -0.0484 0.0093 0.0318 0.0048 -0.0523 75 O23 1s 0.2757 0.2000 0.0579 -0.0415 0.0199 0.1018 -0.0134 -0.0515 0.0009 0.0862 76 O23 2px -0.0118 -0.0006 -0.0135 -0.6316 0.2183 0.3676 -0.1091 -0.1869 -0.0109 0.0981 77 O23 2px -0.0063 -0.0110 0.0126 -0.5249 0.1727 0.3123 -0.0884 -0.1609 -0.0132 0.0918 78 O23 2px 0.0475 -0.0251 0.1961 -0.1488 0.0064 0.0761 -0.0169 -0.0217 0.0095 -0.0596 79 O23 2py -0.0120 -0.0032 0.0171 0.4538 0.4752 0.1818 -0.1522 -0.1029 -0.0003 0.0204 80 O23 2py -0.0275 -0.0202 0.0351 0.3732 0.3773 0.1512 -0.1316 -0.0843 0.0086 0.0329 81 O23 2py -0.0375 -0.0328 -0.0086 0.0809 0.0339 0.0271 0.0007 -0.0174 0.0077 0.0387 82 O23 2pz -0.0129 0.0233 -0.0205 -0.0084 0.2151 0.2622 0.5698 0.4256 0.0461 0.0067 83 O23 2pz 0.0019 0.0353 -0.0459 -0.0036 0.1842 0.2116 0.4568 0.3446 0.0373 0.0140 84 O23 2pz 0.3970 -0.1986 0.2274 -0.0329 0.1411 0.0733 0.3382 0.0566 0.0546 -0.0098 85 O23 3d2- 0.0077 0.0061 0.0003 -0.0015 -0.0125 -0.0100 0.0045 0.0052 0.0001 -0.0033 86 O23 3d1- -0.0038 0.0026 -0.0031 -0.0020 -0.0014 -0.0010 0.0022 0.0001 -0.0028 -0.0014 87 O23 3d0 -0.0021 -0.0031 0.0012 0.0014 0.0099 0.0068 -0.0080 -0.0072 0.0009 0.0011 88 O23 3d1+ -0.0019 0.0020 -0.0002 0.0033 -0.0002 -0.0015 0.0020 0.0013 0.0006 -0.0020 89 O23 3d2+ -0.0041 -0.0036 -0.0005 0.0026 0.0078 0.0026 -0.0025 -0.0012 0.0021 0.0001 90 N12 1s -0.0972 -0.0274 0.0040 0.0068 -0.0082 0.0021 -0.0128 0.0041 0.0030 0.0049 91 N12 2px 0.2342 0.0636 -0.0073 -0.0151 0.0215 -0.0082 0.0311 -0.0139 -0.0153 -0.0154 92 N12 2px 0.2647 0.0471 -0.0283 -0.0183 0.0264 0.0052 0.0454 -0.0141 -0.0258 -0.0439 93 N12 2py 0.4087 0.1105 -0.0134 -0.0294 0.0370 -0.0062 0.0534 -0.0150 -0.0109 -0.0316 94 N12 2py 0.4013 0.0845 0.0111 -0.0344 0.0429 -0.0137 0.0666 -0.0207 -0.0232 -0.0566 95 N12 2pz 0.3316 0.0894 -0.0107 -0.0201 0.0260 -0.0069 0.0417 -0.0125 -0.0146 -0.0235 96 N12 2pz 0.4038 0.1205 -0.0264 -0.0262 0.0525 -0.0067 0.0665 -0.0218 -0.0268 -0.0436 97 N3 1s -0.0212 -0.0135 -0.0031 -0.0072 -0.0045 -0.0035 -0.0055 -0.0056 -0.0037 -0.0068 98 N3 2px -0.0577 -0.0358 -0.0069 -0.0200 -0.0130 -0.0086 -0.0137 -0.0148 -0.0056 -0.0175 99 N3 2px -0.0241 -0.0125 -0.0086 -0.0215 -0.0153 -0.0087 -0.0228 -0.0165 -0.0204 -0.0428 100 N3 2pz 0.1046 0.0683 0.0138 0.0378 0.0241 0.0175 0.0292 0.0289 0.0228 0.0472 101 N3 2pz 0.1303 0.0920 0.0301 0.0500 0.0378 0.0237 0.0389 0.0463 0.0426 0.0823 102 N45 1s 0.0311 -0.0831 -0.0685 0.0072 0.0041 -0.0017 0.0147 -0.0078 -0.0077 0.0074 103 N45 2px -0.0795 0.2068 0.1693 -0.0142 -0.0089 0.0054 -0.0391 0.0243 0.0251 -0.0190 104 N45 2px -0.0948 0.1821 0.3040 -0.0281 -0.0115 0.0092 -0.0457 0.0077 0.0505 -0.0322 105 N45 2py -0.1376 0.3573 0.3075 -0.0303 -0.0158 0.0053 -0.0671 0.0290 0.0376 -0.0400 106 N45 2py -0.1320 0.2772 0.2479 -0.0123 -0.0136 0.0052 -0.0613 0.0447 0.0369 -0.0457 107 N45 2pz 0.1106 -0.2868 -0.2531 0.0206 0.0113 -0.0043 0.0470 -0.0257 -0.0325 0.0328 108 N45 2pz 0.1237 -0.3483 -0.2866 0.0551 0.0232 -0.0138 0.1333 -0.0291 -0.0519 0.0440 109 N6 1s 0.0128 -0.0402 0.0707 -0.0075 0.0013 0.0033 0.0062 0.0089 0.0087 -0.0066 110 N6 2px 0.0667 -0.1991 0.3580 -0.0362 0.0056 0.0155 0.0336 0.0415 0.0482 -0.0409 111 N6 2px 0.0724 -0.1645 0.4092 -0.0405 0.0062 0.0198 0.0370 0.0448 0.0682 -0.0619 112 N6 2pz 0.0458 -0.1375 0.2566 -0.0224 0.0034 0.0091 0.0195 0.0279 0.0362 -0.0280 113 N6 2pz 0.0439 -0.1598 0.2813 -0.0286 0.0056 0.0184 0.0492 0.0385 0.0509 -0.0362 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0028 0.9948 0.9877 0.0265 0.0214 0.0213 0.0193 0.0182 0.0177 0.0128 1 FE1 1s -0.0024 0.0000 0.0005 -0.0097 0.0694 0.0936 0.0016 0.0031 -0.0369 0.0730 2 FE1 1s -0.0043 0.0007 0.0018 -0.0262 0.1831 0.2480 0.0027 0.0063 -0.0847 0.2257 3 FE1 1s -0.0104 -0.0032 -0.0016 -0.0135 0.0646 0.0834 0.0075 0.0098 -0.0845 -0.0362 4 FE1 1s 0.0365 0.0118 0.0106 0.0860 -0.4112 -0.5900 -0.0308 -0.0368 0.4279 -0.3901 5 FE1 1s 0.0222 -0.0027 -0.0389 -0.8261 0.6171 0.8860 0.0103 -0.0350 -0.6022 -0.2282 6 FE1 1s 0.0054 -0.0041 -0.0031 0.0036 0.0139 0.0261 -0.0032 -0.0092 -0.0072 -0.0163 7 FE1 2px 0.0003 -0.0017 -0.0011 0.0003 -0.0062 0.0048 -0.0076 -0.0170 -0.0031 -0.0010 8 FE1 2px 0.0021 -0.0124 -0.0079 0.0025 -0.0502 0.0385 -0.0629 -0.1401 -0.0261 -0.0086 9 FE1 2px 0.0010 0.0015 0.0011 -0.0021 0.0161 -0.0141 -0.0014 0.0315 0.0084 0.0046 10 FE1 2px -0.0058 0.0407 -0.0060 0.0078 -0.0035 -0.0010 0.1913 0.3633 0.0635 0.0227 11 FE1 2px -0.0027 -0.0349 -0.0103 0.0107 -0.0488 0.0370 -0.0166 -0.0176 -0.0110 -0.0054 12 FE1 2pz -0.0002 0.0002 0.0002 -0.0061 -0.0074 -0.0092 0.0001 -0.0006 0.0051 -0.0086 13 FE1 2pz -0.0014 0.0016 0.0016 -0.0485 -0.0614 -0.0767 0.0008 -0.0047 0.0418 -0.0739 14 FE1 2pz 0.0015 0.0009 0.0005 0.0184 -0.0047 -0.0082 -0.0012 0.0005 -0.0010 0.0379 15 FE1 2pz -0.0402 -0.0173 -0.0176 -0.0981 0.1279 0.2165 0.0189 0.0216 -0.2263 0.0584 16 FE1 2pz -0.0175 0.0044 0.0063 0.1139 -0.0977 -0.1343 0.0023 0.0121 0.1031 0.0968 17 FE1 3d0 0.0749 0.0454 0.0480 0.1599 0.0643 0.0455 0.0436 0.0609 -0.4393 -0.3762 18 FE1 3d0 0.0364 0.0160 0.0173 -0.1187 -0.0688 -0.0547 -0.0590 -0.0794 0.5918 0.6019 19 FE1 3d0 0.0128 0.0198 0.0206 0.1505 -0.0781 -0.1363 -0.0112 0.0018 0.2806 0.1424 20 FE1 3d1+ 0.0062 0.3184 0.5354 -0.0058 0.0418 -0.0439 -0.0600 0.0158 0.0253 0.0258 21 FE1 3d1+ 0.0027 0.0953 0.1717 0.0085 -0.0140 0.0212 0.0820 -0.0039 -0.0325 -0.0446 22 FE1 3d1+ 0.0028 -0.0912 -0.0100 -0.0216 0.0108 -0.0047 -0.1120 -0.1787 -0.0321 -0.0129 23 FE1 3d2+ -0.0074 -0.5451 0.3079 -0.0019 0.0692 -0.0547 -0.0104 -0.0165 -0.0042 -0.0045 24 FE1 3d2+ -0.0024 -0.1589 0.0933 0.0022 -0.0508 0.0394 -0.0174 -0.0022 0.0039 0.0108 25 FE1 3d2+ 0.0012 0.0120 0.0383 -0.0158 0.0202 -0.0155 0.0422 0.0604 -0.0039 -0.0300 26 FE1 4f0 0.0005 0.0000 0.0000 0.0077 0.0053 0.0063 -0.0004 -0.0001 -0.0023 0.0058 27 FE1 4f1+ 0.0000 -0.0001 -0.0001 -0.0005 0.0022 -0.0018 -0.0029 -0.0060 -0.0009 -0.0002 28 FE1 4f2+ 0.0000 -0.0003 -0.0001 -0.0001 0.0039 -0.0032 0.0007 0.0023 0.0005 -0.0001 29 FE1 4f3+ 0.0003 0.0000 0.0001 0.0017 0.0003 0.0003 -0.0002 -0.0002 0.0011 -0.0020 30 FE2 1s 0.0005 -0.0001 0.0003 0.1371 0.0076 -0.0011 -0.0021 -0.0003 0.0042 0.0654 31 FE2 1s -0.0001 -0.0006 0.0001 0.3664 0.0202 -0.0044 -0.0051 0.0002 0.0068 0.1829 32 FE2 1s 0.0062 0.0009 0.0026 0.1281 0.0038 -0.0009 -0.0043 -0.0050 0.0298 0.0542 33 FE2 1s -0.0392 -0.0123 -0.0204 -1.2859 0.0122 0.1297 0.0321 0.0231 -0.2658 -0.7251 34 FE2 1s -0.0253 0.0070 0.0416 1.1045 -0.5706 -0.8249 -0.0100 0.0349 0.6002 0.5180 35 FE2 1s -0.0040 0.0016 0.0030 -0.0054 -0.0079 -0.0274 0.0023 0.0105 -0.0017 -0.0022 36 FE2 2px 0.0001 0.0007 -0.0015 0.0006 -0.0141 0.0109 0.0057 0.0197 0.0026 -0.0002 37 FE2 2px 0.0006 0.0051 -0.0107 0.0044 -0.1136 0.0872 0.0456 0.1606 0.0215 -0.0013 38 FE2 2px 0.0001 -0.0032 0.0048 0.0002 0.0307 -0.0244 -0.0158 -0.0426 -0.0056 0.0011 39 FE2 2px 0.0029 -0.0378 0.0157 -0.0227 0.2927 -0.2156 -0.1203 -0.5070 -0.0691 0.0025 40 FE2 2px -0.0057 0.0357 -0.0301 0.0021 -0.0285 0.0220 0.0195 -0.0032 0.0038 0.0037 41 FE2 2pz -0.0007 -0.0002 -0.0002 0.0113 0.0077 0.0085 0.0009 0.0018 -0.0135 -0.0120 42 FE2 2pz -0.0051 -0.0016 -0.0014 0.0912 0.0617 0.0682 0.0069 0.0145 -0.1089 -0.0980 43 FE2 2pz 0.0055 0.0011 0.0009 0.0119 -0.0166 -0.0208 -0.0048 -0.0076 0.0554 0.0781 44 FE2 2pz -0.0419 -0.0142 -0.0110 -0.3952 -0.1296 -0.0857 0.0091 -0.0087 0.0407 0.0053 45 FE2 2pz -0.0067 0.0001 0.0090 0.1564 -0.1048 -0.1853 0.0000 0.0233 0.0829 0.0475 46 FE2 3d0 -0.8250 -0.2066 -0.1512 -0.0227 0.0683 0.0815 0.0092 0.0146 -0.1228 -0.0343 47 FE2 3d0 -0.1959 -0.0491 -0.0345 0.0017 -0.0459 -0.0589 -0.0048 -0.0082 0.0793 -0.0087 48 FE2 3d0 -0.0023 0.0021 -0.0244 -0.0891 -0.0876 0.0251 -0.0005 -0.0328 0.0371 0.0241 49 FE2 3d1+ 0.1543 0.1464 -0.6157 0.0044 -0.0634 0.0484 0.0157 0.0037 -0.0008 -0.0014 50 FE2 3d1+ 0.0360 0.0215 -0.1266 -0.0027 0.0541 -0.0416 -0.0195 -0.0041 0.0008 0.0020 51 FE2 3d1+ -0.0005 -0.0742 0.0521 -0.0321 0.1584 -0.1066 -0.0560 -0.1617 -0.0307 -0.0122 52 FE2 3d2+ -0.3419 0.5903 0.0954 -0.0048 0.0489 -0.0347 0.0190 0.1084 0.0167 0.0018 53 FE2 3d2+ -0.0761 0.1214 0.0268 0.0035 -0.0497 0.0370 -0.0162 -0.1029 -0.0168 -0.0031 54 FE2 3d2+ 0.0116 -0.0025 0.0277 0.0217 -0.0042 -0.0108 -0.0177 -0.1652 -0.0125 0.0104 55 FE2 4f0 0.0010 0.0002 0.0004 0.0007 -0.0031 -0.0042 -0.0006 -0.0009 0.0070 0.0058 56 FE2 4f1+ -0.0002 0.0000 0.0005 0.0002 0.0009 -0.0008 0.0016 0.0034 0.0009 0.0007 57 FE2 4f2+ 0.0005 -0.0008 0.0001 0.0003 -0.0032 0.0024 0.0002 -0.0037 -0.0006 -0.0001 58 FE2 4f3+ -0.0002 -0.0001 0.0000 -0.0015 0.0015 0.0020 0.0001 0.0002 -0.0010 -0.0016 59 H1 1s -0.0072 -0.0078 -0.0252 0.0028 0.0137 0.0727 -0.3264 0.0984 0.1964 -0.1353 60 H1 1s -0.0050 -0.0113 -0.0354 0.1057 0.0243 0.1552 -0.3990 0.1206 0.1464 -0.0753 61 H23 1s -0.0161 0.0023 0.0223 0.0131 0.1038 0.1003 0.2700 -0.1725 0.4372 -0.2691 62 H23 1s -0.0003 0.0108 0.0361 0.1932 0.2514 0.1936 0.3477 -0.1760 0.3435 -0.1442 63 O1 1s -0.0068 -0.0131 -0.0364 -0.1335 0.0125 -0.1506 -0.2117 0.0512 0.1780 -0.3455 64 O1 1s 0.0138 0.0296 0.0462 0.0568 -0.0487 0.0441 0.1650 -0.0150 -0.0983 -0.0701 65 O1 2px -0.0171 -0.0117 -0.0561 -0.2289 -0.0620 -0.4362 0.6249 -0.1971 -0.1688 0.1574 66 O1 2px -0.0182 -0.0181 -0.0589 -0.0252 -0.0219 0.0550 -0.1292 0.0190 0.0705 -0.0531 67 O1 2px 0.0016 -0.0046 -0.0025 -0.0825 -0.0325 -0.0038 -0.0153 0.0135 0.0628 -0.0165 68 O1 2pz 0.0191 0.1090 -0.0268 -0.3570 0.2696 0.1266 -0.2564 -0.6070 -0.1370 0.0700 69 O1 2pz 0.0152 0.0996 -0.0176 0.0786 -0.1050 -0.0785 0.1527 0.3276 0.0856 -0.0431 70 O1 2pz 0.0084 0.0705 0.0062 0.3256 -0.1823 -0.2454 0.1042 0.1298 0.2287 0.0993 71 O1 3d0 0.0002 -0.0002 0.0025 0.0041 0.0077 0.0118 0.0235 -0.0198 -0.0429 -0.0192 72 O1 3d1+ 0.0004 0.0038 0.0005 -0.0101 -0.0011 -0.0027 0.0059 0.0054 0.0102 0.0143 73 O1 3d2+ -0.0004 -0.0016 -0.0025 -0.0153 -0.0124 -0.0087 -0.0440 0.0073 0.0534 -0.0179 74 O23 1s -0.0070 0.0111 0.0342 -0.2531 -0.2237 -0.1020 0.1818 -0.1081 0.3831 -0.7179 75 O23 1s 0.0126 -0.0261 -0.0428 0.0936 0.0578 -0.0430 -0.1316 0.0533 -0.2088 -0.1260 76 O23 2px -0.0229 0.0131 0.0725 0.2715 -0.4263 0.8202 0.3992 -0.4674 0.1731 -0.1410 77 O23 2px -0.0165 0.0054 0.0672 0.0060 0.4105 -0.3576 -0.1549 0.2573 -0.0458 0.0513 78 O23 2px 0.0108 0.0016 0.0678 0.0369 0.2638 -0.1514 -0.0556 0.1212 -0.0474 0.0153 79 O23 2py 0.0510 -0.0083 -0.0979 0.3663 1.0089 0.0909 0.4025 -0.0377 0.4238 -0.2343 80 O23 2py 0.0494 -0.0161 -0.0976 0.0464 -0.3135 0.1780 -0.0374 -0.1012 -0.1628 0.0992 81 O23 2py 0.0028 -0.0153 -0.0374 0.1300 -0.0880 0.1312 0.0227 -0.0305 -0.1040 0.0493 82 O23 2pz 0.0818 -0.0836 0.0500 -0.7047 0.1806 0.5482 0.2654 0.6027 0.0111 0.1685 83 O23 2pz 0.0672 -0.0791 0.0389 0.1613 -0.1134 -0.2533 -0.1606 -0.3262 0.0227 -0.0838 84 O23 2pz 0.0141 -0.0539 0.0488 0.6118 -0.3257 -0.5315 -0.1240 -0.1076 0.3589 0.1339 85 O23 3d2- -0.0005 0.0013 0.0008 -0.0266 -0.0085 -0.0243 0.0339 -0.0265 0.0984 -0.0321 86 O23 3d1- -0.0007 0.0023 0.0008 0.0171 0.0153 -0.0036 0.0032 0.0023 -0.0154 -0.0264 87 O23 3d0 0.0006 0.0003 -0.0027 0.0063 0.0192 0.0203 -0.0137 0.0344 -0.0796 -0.0350 88 O23 3d1+ -0.0004 0.0026 -0.0011 0.0123 -0.0110 0.0111 0.0103 0.0131 -0.0066 -0.0134 89 O23 3d2+ 0.0008 -0.0002 -0.0032 0.0143 0.0232 -0.0020 -0.0055 0.0090 -0.0545 0.0227 90 N12 1s -0.0022 -0.0084 -0.0040 -0.0109 0.0130 0.0341 -0.0011 -0.0125 -0.0153 0.0290 91 N12 2px 0.0050 0.0238 0.0172 0.0237 -0.0352 -0.0718 0.0166 0.0427 0.0283 -0.0721 92 N12 2px 0.0046 0.0633 0.0178 0.0398 -0.0374 -0.0711 0.0076 0.0198 0.0567 0.0016 93 N12 2py 0.0090 0.0438 0.0163 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-0.0042 -0.0438 0.0415 -0.1982 0.0843 0.0120 -0.0144 -0.0324 -0.0711 -0.2020 106 N45 2py -0.0030 -0.0408 0.0451 -0.1405 0.0306 0.0267 -0.0139 -0.0962 -0.0452 -0.0581 107 N45 2pz 0.0108 0.0357 -0.0347 0.1466 -0.0545 -0.0097 0.0124 0.0351 0.0504 0.1627 108 N45 2pz 0.0009 0.0569 -0.0568 0.2577 -0.1743 -0.0179 0.0162 0.0301 0.1189 0.1247 109 N6 1s 0.0020 -0.0082 0.0098 0.0236 0.0102 -0.0189 -0.0085 -0.0152 0.0073 0.0292 110 N6 2px 0.0100 -0.0464 0.0533 0.1079 0.0462 -0.0784 -0.0341 -0.0668 0.0277 0.1148 111 N6 2px 0.0139 -0.0646 0.0772 0.0901 0.0302 -0.0597 -0.0169 -0.0580 0.0158 0.0385 112 N6 2pz 0.0090 -0.0308 0.0388 0.0690 0.0264 -0.0446 -0.0204 -0.0446 0.0151 0.0809 113 N6 2pz 0.0077 -0.0505 0.0486 0.1044 0.0267 -0.0826 -0.0243 -0.0625 0.0405 0.0551 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0093 0.0091 0.0082 0.0070 0.0063 0.0058 0.0055 0.0055 0.0047 0.0040 1 FE1 1s -0.0510 0.0075 0.0943 0.0001 -0.0034 -0.0019 -0.1487 -0.0515 0.0015 0.0249 2 FE1 1s -0.1637 0.0236 0.2959 0.0013 -0.0132 -0.0072 -0.5168 -0.1796 0.0027 0.0952 3 FE1 1s 0.0306 -0.0021 -0.0260 -0.0029 0.0095 0.0042 0.1734 0.0637 0.0086 -0.0570 4 FE1 1s 0.5785 -0.1205 -0.8211 -0.0301 0.0253 0.0315 1.5338 0.5282 -0.0559 -0.2499 5 FE1 1s 0.5484 -0.1149 1.4321 0.1152 -0.4459 0.0268 1.8574 0.4711 -0.0855 0.1960 6 FE1 1s 0.0958 -0.0175 0.0704 0.0028 -0.0215 0.0096 0.2065 0.0621 -0.0084 -0.0006 7 FE1 2px -0.0083 -0.0370 -0.0007 0.0011 -0.0324 -0.0345 -0.0054 0.0140 -0.0428 -0.0190 8 FE1 2px -0.0733 -0.3283 -0.0067 0.0099 -0.3033 -0.3237 -0.0505 0.1292 -0.4169 -0.1911 9 FE1 2px 0.0450 0.1919 -0.0001 -0.0115 0.2318 0.2807 0.0480 -0.1250 0.4086 0.2126 10 FE1 2px 0.0992 0.4165 0.0371 0.1044 0.6475 0.3468 0.0885 -0.2614 0.5422 0.1317 11 FE1 2px 0.0206 0.0584 0.0104 0.1313 -0.0735 0.1486 0.0432 -0.1587 0.0683 -0.2028 12 FE1 2pz -0.0342 0.0067 0.0528 0.0003 -0.0050 0.0031 0.0342 0.0089 -0.0001 0.0041 13 FE1 2pz -0.3015 0.0597 0.4723 0.0030 -0.0469 0.0296 0.3221 0.0839 -0.0019 0.0441 14 FE1 2pz 0.2070 -0.0424 -0.3510 -0.0017 0.0375 -0.0265 -0.2937 -0.0776 -0.0029 -0.0335 15 FE1 2pz 0.1952 -0.0099 -0.5578 -0.0123 0.1375 -0.0494 -1.1283 -0.3456 0.0577 -0.2161 16 FE1 2pz -0.2909 0.0647 -0.3124 -0.0023 0.0838 -0.0096 -0.5331 -0.1504 0.0218 -0.0403 17 FE1 3d0 -0.1666 0.0487 0.0116 0.0248 -0.0044 0.0140 -0.0529 -0.0273 0.0040 -0.0546 18 FE1 3d0 0.3327 -0.0950 -0.0425 -0.0397 -0.0003 -0.0252 0.1522 0.0737 -0.0176 0.1590 19 FE1 3d0 -0.1164 0.0126 0.1006 -0.0707 0.1211 0.0007 0.2372 0.1395 0.0714 0.2081 20 FE1 3d1+ 0.0504 0.0653 -0.0032 0.4137 -0.2780 0.2091 -0.0177 -0.0079 -0.1455 0.0209 21 FE1 3d1+ -0.0819 -0.0960 0.0026 -0.7455 0.5979 -0.4399 -0.0028 0.1364 0.3081 0.0732 22 FE1 3d1+ 0.0133 -0.0912 -0.0629 -0.0555 -0.3492 -0.0281 0.0204 -0.0253 -0.1146 0.0042 23 FE1 3d2+ -0.0435 -0.1768 0.0174 0.1946 0.3573 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0.0005 -0.0056 0.0007 0.0000 0.0000 0.0010 0.0002 0.0002 -0.0043 59 H1 1s -0.0358 0.1105 0.0450 0.0557 0.0049 -0.0147 -0.0453 0.0919 0.0616 0.1159 60 H1 1s -0.0268 0.0875 -0.0004 0.0258 -0.0194 0.0012 -0.0403 0.0679 0.0060 0.0930 61 H23 1s -0.1245 -0.0684 0.0760 -0.0604 0.0012 0.0209 -0.0028 -0.1112 -0.0537 -0.2278 62 H23 1s -0.1177 -0.0515 -0.0070 -0.0276 0.0280 -0.0055 -0.0009 -0.0746 0.0027 -0.0176 63 O1 1s -0.0451 0.6771 -0.0565 0.0659 0.0308 -0.0511 -0.0203 -0.0279 -0.0402 0.0097 64 O1 1s -0.0252 0.1571 -0.0673 -0.0357 0.1006 -0.0641 -0.0527 0.0295 -0.0529 0.1148 65 O1 2px 0.0151 0.2035 0.0316 0.1607 -0.0854 -0.0195 0.0219 -0.0038 0.0191 0.1270 66 O1 2px 0.0425 -0.1615 -0.0252 -0.0231 -0.0326 -0.0182 0.0670 -0.1883 -0.1061 -0.3188 67 O1 2px 0.0263 -0.2275 -0.0127 -0.0462 0.0289 -0.0015 0.0336 -0.0771 -0.0068 0.0152 68 O1 2pz -0.1077 -0.0639 -0.1172 0.0570 0.1516 -0.0167 0.2025 -0.0939 0.1911 -0.0464 69 O1 2pz 0.1167 0.0467 0.1570 -0.1066 -0.0465 -0.2018 -0.4272 0.2169 -0.3451 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0.2332 0.0128 -0.3635 -0.0061 0.1418 0.0848 0.0672 -0.0220 -0.0178 -0.1781 94 N12 2py 0.0261 0.0300 -0.0787 -0.1699 0.2528 -0.1058 -0.0753 0.1564 0.1428 0.2149 95 N12 2pz 0.2296 0.0142 -0.3208 -0.0389 0.1038 0.0484 0.0701 -0.0306 0.0017 -0.1396 96 N12 2pz 0.0638 -0.0179 -0.0775 -0.0669 0.2493 -0.0801 -0.1248 0.1008 0.1171 0.1578 97 N3 1s -0.0245 0.0252 0.0482 -0.0034 0.0170 0.0340 0.0086 -0.0332 -0.0245 -0.0959 98 N3 2px -0.0221 0.0423 0.0787 0.0058 0.0392 0.0755 0.0119 -0.0621 -0.0595 -0.1911 99 N3 2px -0.0149 -0.0148 0.0495 -0.0805 0.1633 -0.0807 -0.0275 0.1227 0.1257 0.3081 100 N3 2pz 0.0959 -0.0979 -0.2013 0.0517 -0.1630 -0.1178 -0.0129 0.1010 0.0560 0.3513 101 N3 2pz 0.0663 0.0064 -0.0613 0.1020 -0.3457 0.1327 0.0182 -0.2544 -0.2637 -0.6480 102 N45 1s -0.1190 0.0081 -0.0556 0.0410 0.0183 -0.0174 0.0050 -0.0420 0.0184 -0.0176 103 N45 2px 0.2110 -0.0049 0.0981 -0.0990 -0.0348 0.0844 -0.0210 0.0739 -0.0570 0.0337 104 N45 2px 0.0535 -0.1363 0.0391 0.0008 -0.1366 0.0636 0.0070 0.0300 0.0795 -0.0750 105 N45 2py 0.3620 -0.0365 0.1708 -0.1495 -0.0861 0.0874 -0.0439 0.1579 -0.0211 0.0261 106 N45 2py 0.1358 0.0017 0.1138 -0.0895 0.0141 0.1715 0.0032 0.0089 0.0459 -0.0289 107 N45 2pz -0.3191 0.0285 -0.1765 0.1266 0.0567 -0.0919 0.0374 -0.1184 0.0441 -0.0319 108 N45 2pz -0.0517 0.0626 0.0483 0.0972 0.1249 -0.1264 -0.1354 -0.1132 -0.0708 0.0484 109 N6 1s -0.0565 0.0307 -0.0290 -0.0343 -0.0181 0.0146 -0.0177 0.0356 -0.0171 0.0059 110 N6 2px -0.2000 0.1006 -0.1048 -0.1562 -0.0904 0.1044 -0.0660 0.1592 -0.0411 0.0014 111 N6 2px -0.0998 -0.0272 -0.0755 -0.0946 -0.0305 0.1965 -0.0306 0.0223 0.0984 0.0198 112 N6 2pz -0.1547 0.0775 -0.0940 -0.1071 -0.0556 0.0837 -0.0433 0.1126 -0.0471 0.0157 113 N6 2pz -0.0436 -0.0163 -0.0090 -0.0564 -0.0966 0.1177 -0.0860 0.0288 0.0704 -0.0747 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0038 0.0037 0.0034 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s -0.0608 0.0921 0.0646 -0.0403 -0.0042 -0.0020 -0.0216 -0.0053 -0.0095 -0.1191 2 FE1 1s -0.2371 0.3615 0.2433 -0.1199 -0.0128 -0.0078 -0.0863 -0.0231 -0.0449 -0.4701 3 FE1 1s 0.1586 -0.2509 -0.1283 -0.0694 -0.0058 0.0040 0.0721 0.0254 0.0649 0.2837 4 FE1 1s 0.5424 -0.7191 -0.9590 1.2065 0.0892 0.0756 -0.3527 -0.1483 -0.5838 0.4400 5 FE1 1s -0.9126 1.4641 0.0470 -0.9258 0.2989 -0.5696 1.7257 -0.1607 -0.4911 -1.2418 6 FE1 1s -0.0392 0.0785 -0.0448 0.0712 0.0254 -0.0259 0.0885 0.0096 0.0125 -0.0842 7 FE1 2px -0.0213 -0.0136 0.0000 -0.0005 -0.0148 0.0034 0.0019 0.0296 -0.0080 0.0013 8 FE1 2px -0.2108 -0.1364 0.0008 -0.0054 -0.1458 0.0432 0.0200 0.3252 -0.0886 0.0163 9 FE1 2px 0.2430 0.1542 -0.0011 0.0097 0.1835 -0.0363 -0.0241 -0.3978 0.1066 -0.0181 10 FE1 2px -0.4936 -0.3941 -0.0684 0.0014 0.2195 0.0959 -0.0037 0.4386 -0.1134 -0.0156 11 FE1 2px 0.0771 0.1168 0.0452 -0.0387 -0.0553 0.0062 0.0133 0.0009 -0.0030 -0.0005 12 FE1 2pz -0.0115 0.0242 -0.0419 -0.0330 -0.0040 0.0011 -0.0194 -0.0034 -0.0108 0.0313 13 FE1 2pz -0.1255 0.2587 -0.4267 -0.3434 -0.0415 0.0104 -0.1992 -0.0354 -0.1103 0.3260 14 FE1 2pz 0.0929 -0.2213 0.4573 0.4154 0.0529 -0.0171 0.2718 0.0474 0.1521 -0.4105 15 FE1 2pz 0.4868 -0.5629 0.1678 0.4154 0.0102 0.0600 -0.5516 -0.0269 -0.2024 0.2245 16 FE1 2pz 0.2017 -0.3397 0.0296 -0.1767 -0.1013 0.1246 -0.4591 0.0269 0.1356 0.3215 17 FE1 3d0 0.1194 -0.1409 0.1103 -0.0378 -0.0049 0.0000 0.0317 0.0067 0.0366 0.0146 18 FE1 3d0 -0.3563 0.4262 -0.3886 0.1265 0.0227 -0.0067 -0.0313 -0.0095 -0.0620 -0.0324 19 FE1 3d0 -0.1587 -0.0325 0.0035 -0.2847 -0.0689 0.0706 0.2102 0.1274 0.3767 -0.0065 20 FE1 3d1+ -0.0686 -0.0798 0.0007 -0.0025 0.0430 0.0150 -0.0023 -0.0796 0.0262 0.0009 21 FE1 3d1+ 0.1436 0.1167 -0.0149 0.0493 -0.1735 -0.0753 -0.0027 0.1687 -0.0604 0.0050 22 FE1 3d1+ 0.2724 0.1457 0.0049 0.0709 -0.0091 0.1173 0.0016 -0.3706 0.0571 0.0277 23 FE1 3d2+ -0.0131 0.0108 0.0057 -0.0012 0.0301 -0.0212 -0.0089 -0.1552 0.0467 0.0000 24 FE1 3d2+ 0.0336 0.0066 -0.0022 -0.0267 -0.0246 0.0737 0.0260 0.3860 -0.1105 -0.0040 25 FE1 3d2+ 0.0397 0.0252 0.0090 0.1079 0.0209 0.0244 -0.0129 -0.3057 0.0430 0.0190 26 FE1 4f0 -0.0379 0.0580 -0.0929 0.0939 0.0157 -0.0090 0.1597 0.0998 0.3292 -0.7443 27 FE1 4f1+ 0.0454 0.0260 -0.0009 -0.0098 -0.0588 -0.0375 -0.0056 0.0511 -0.0359 0.0580 28 FE1 4f2+ -0.0250 -0.0102 0.0017 -0.0080 0.0257 0.0324 0.0044 0.0565 -0.0168 -0.0040 29 FE1 4f3+ 0.0010 0.0066 -0.0452 0.0010 -0.0016 0.0016 -0.0193 0.0061 0.0101 -0.1244 30 FE2 1s -0.0368 0.0417 0.0649 0.0260 -0.0059 0.0153 -0.1176 0.0184 0.0575 0.0315 31 FE2 1s -0.1330 0.1504 0.2600 0.0962 -0.0215 0.0578 -0.4626 0.0669 0.2075 0.1360 32 FE2 1s 0.0519 -0.0570 -0.1953 -0.0386 0.0086 -0.0293 0.3057 -0.0157 -0.0428 -0.1343 33 FE2 1s 0.5558 -0.5834 -0.7003 -0.2726 0.0933 -0.1736 0.5005 -0.4725 -1.5382 -0.0872 34 FE2 1s 0.4150 -0.8417 0.7253 0.5812 -0.3657 0.6047 -1.8838 0.3834 1.2742 1.2985 35 FE2 1s 0.0535 -0.0958 0.0474 -0.0164 -0.0223 0.0255 -0.0501 -0.0173 -0.0398 0.0692 36 FE2 2px -0.0203 -0.0120 -0.0014 -0.0004 0.0111 -0.0171 -0.0016 -0.0126 0.0036 0.0015 37 FE2 2px -0.1978 -0.1173 -0.0138 -0.0046 0.1182 -0.1717 -0.0166 -0.1358 0.0385 0.0163 38 FE2 2px 0.2135 0.1240 0.0145 0.0054 -0.1378 0.2087 0.0206 0.1612 -0.0463 -0.0204 39 FE2 2px -0.0158 0.0636 0.0088 -0.0017 -0.2687 0.4438 0.0752 -0.3712 0.0668 0.0041 40 FE2 2px -0.0114 -0.0144 0.0051 -0.0359 0.2509 -0.2217 -0.0487 0.0856 0.0043 0.0087 41 FE2 2pz -0.0141 0.0177 -0.0022 0.0122 0.0036 -0.0049 0.0384 -0.0092 -0.0296 0.0066 42 FE2 2pz -0.1375 0.1743 -0.0341 0.1198 0.0366 -0.0519 0.4070 -0.0986 -0.3165 0.0725 43 FE2 2pz 0.1325 -0.1659 -0.0120 -0.1344 -0.0395 0.0566 -0.4587 0.1190 0.3817 -0.1015 44 FE2 2pz 0.3453 -0.3882 0.3271 0.0474 -0.0692 0.1099 -0.6425 0.0314 0.1090 0.5828 45 FE2 2pz 0.1382 -0.2577 0.2251 0.2441 -0.0535 0.1063 -0.2403 0.0055 0.0056 0.2381 46 FE2 3d0 -0.1110 0.1737 -0.3239 0.0601 0.0159 -0.0157 0.1853 0.0466 0.1534 0.1340 47 FE2 3d0 0.2868 -0.4356 0.7309 -0.1614 -0.0444 0.0418 -0.4387 -0.1185 -0.3846 -0.2759 48 FE2 3d0 0.0924 0.0096 0.1345 0.0932 0.1019 -0.0979 -0.0087 0.0583 0.1365 0.2456 49 FE2 3d1+ -0.0143 -0.0393 0.0015 0.0055 -0.0581 0.0042 0.0029 -0.0745 0.0192 0.0053 50 FE2 3d1+ 0.0273 0.0910 0.0002 -0.0390 0.3180 -0.0584 -0.0232 0.1822 -0.0349 -0.0112 51 FE2 3d1+ -0.0437 0.0149 0.0168 0.0369 -0.1589 0.0434 0.0251 -0.3523 0.0479 0.0141 52 FE2 3d2+ 0.0033 0.0456 -0.0011 0.0087 -0.0423 0.0330 0.0037 0.1257 -0.0367 -0.0073 53 FE2 3d2+ -0.0090 -0.0963 0.0054 -0.0334 0.2055 -0.1110 -0.0183 -0.2841 0.0867 0.0173 54 FE2 3d2+ -0.0477 -0.0028 -0.0108 -0.0259 -0.0078 0.0568 -0.0124 0.2440 -0.0160 -0.0023 55 FE2 4f0 -0.0208 0.0257 -0.0384 0.0117 0.0026 -0.0023 0.0384 0.0066 0.0253 0.0286 56 FE2 4f1+ 0.0186 0.0031 -0.0004 0.0040 -0.0276 -0.0175 -0.0006 0.0023 0.0002 0.0023 57 FE2 4f2+ 0.0199 0.0103 -0.0002 0.0069 -0.0400 -0.0076 0.0000 0.0378 -0.0107 -0.0030 58 FE2 4f3+ 0.0101 -0.0132 -0.0050 -0.0103 -0.0028 0.0027 -0.0345 -0.0095 -0.0322 -0.0278 59 H1 1s 0.2248 -0.0297 -0.0308 0.0044 -0.0468 -0.0124 0.1196 0.0394 0.0655 0.0225 60 H1 1s 0.0600 0.1203 0.0738 0.0524 -0.0167 -0.0392 -0.0220 0.0244 0.0327 -0.0655 61 H23 1s 0.0065 -0.2448 -0.0601 -0.0310 0.0524 -0.0085 0.2255 0.0194 0.1531 0.0448 62 H23 1s -0.2205 0.0839 0.1293 0.0634 0.0261 0.0417 0.0001 0.0198 0.0814 -0.1788 63 O1 1s -0.4495 0.0147 0.0455 0.1932 -0.4139 -0.2082 -0.1301 -0.0600 -0.1018 -0.2497 64 O1 1s -0.2803 0.0751 -0.0347 0.1520 -0.5062 -0.2854 -0.1953 -0.0962 -0.0680 -0.3509 65 O1 2px 0.0827 0.0039 0.0041 0.0266 -0.1116 -0.0702 0.0302 0.0279 0.0418 -0.0512 66 O1 2px -0.3172 -0.0621 0.0334 -0.0627 0.3380 0.1604 -0.1056 -0.0629 -0.1586 0.1459 67 O1 2px 0.0053 -0.2179 -0.2531 -0.1197 -0.0609 0.0809 -0.0534 -0.0666 -0.0614 0.0545 68 O1 2pz 0.0922 -0.0611 0.1200 0.0000 -0.0406 0.0041 -0.0577 0.0443 -0.0453 0.0309 69 O1 2pz -0.1070 0.1480 -0.1888 -0.0341 0.0745 -0.0285 0.1102 -0.1861 0.0815 -0.0725 70 O1 2pz -0.0147 -0.1023 -0.0413 -0.0089 -0.1190 0.1331 -0.2345 0.2385 0.2437 0.1646 71 O1 3d0 -0.0839 -0.0494 -0.2525 -0.1494 0.3380 0.5028 -0.3013 -0.1269 -0.1694 -0.1742 72 O1 3d1+ 0.0414 0.0933 0.0141 -0.0353 -0.1057 0.0563 0.0274 -0.0920 -0.0387 0.1447 73 O1 3d2+ 0.5171 -0.0724 -0.1979 -0.1334 0.1463 0.2482 0.0892 0.0585 0.1092 -0.0189 74 O23 1s -0.0370 0.6578 0.1548 0.1774 0.4408 0.2149 -0.2372 -0.0076 -0.2200 -0.5074 75 O23 1s -0.1700 0.5293 -0.0100 0.0377 0.5058 0.3134 -0.3397 0.0619 -0.1875 -0.7114 76 O23 2px 0.0011 0.0318 -0.0161 0.0327 -0.1264 -0.1007 -0.0329 -0.0097 -0.0512 0.0478 77 O23 2px 0.0292 -0.0762 -0.0113 -0.0770 0.2798 0.1887 0.1090 0.0555 0.1763 -0.1461 78 O23 2px -0.1208 0.0674 0.1854 0.1841 -0.1948 0.0540 0.0951 -0.1019 0.0925 -0.0791 79 O23 2py 0.0805 0.0043 -0.0176 0.0078 -0.0557 -0.0196 -0.0566 -0.0111 -0.0861 0.1037 80 O23 2py -0.2734 -0.1383 -0.0379 -0.0974 0.2192 0.0631 0.2015 0.0752 0.3133 -0.3056 81 O23 2py -0.2697 0.2048 0.3866 0.1695 0.0625 0.0450 0.1521 0.0438 0.1002 -0.1335 82 O23 2pz 0.1014 -0.2346 0.2492 -0.0122 0.0310 0.0170 -0.1295 -0.0698 -0.0383 0.0750 83 O23 2pz -0.2270 0.3377 -0.4026 -0.0618 -0.0652 -0.0129 0.2599 0.2122 -0.0080 -0.1812 84 O23 2pz 0.0525 -0.2115 -0.0709 0.2271 -0.1591 0.2648 -0.4870 -0.0240 0.4918 0.3664 85 O23 3d2- -0.0900 -0.5206 -0.3409 -0.2581 0.0216 -0.0167 0.1179 0.1285 0.1805 -0.0104 86 O23 3d1- 0.0631 0.0069 0.0023 0.0297 0.0070 -0.0193 -0.0401 -0.5827 0.2806 -0.2555 87 O23 3d0 0.1385 0.0244 -0.5107 -0.1771 -0.3990 -0.4289 -0.6773 -0.0218 -0.3725 -0.3359 88 O23 3d1+ 0.0582 -0.0019 0.0254 -0.0035 -0.2030 0.1685 0.0302 0.9449 -0.2485 -0.1548 89 O23 3d2+ -0.1915 0.2911 0.2167 0.0794 0.4178 0.4505 -0.0244 0.1495 -0.2013 0.0440 90 N12 1s -0.0388 -0.0836 -0.0648 0.1867 0.0240 0.0091 -0.0225 -0.0001 -0.0162 0.0040 91 N12 2px 0.0768 0.1282 0.1102 -0.2719 -0.0449 -0.0232 0.0339 0.0268 0.0113 0.0149 92 N12 2px -0.0386 -0.3663 -0.1856 0.5484 0.0448 0.0003 -0.1312 0.1386 -0.0885 0.0732 93 N12 2py 0.1241 0.2106 0.1892 -0.4638 -0.0664 -0.0422 0.0543 -0.0270 0.0413 0.0247 94 N12 2py 0.0029 -0.5856 -0.3118 1.0023 0.1264 0.1560 -0.2182 -0.0743 -0.1016 0.1386 95 N12 2pz 0.0927 0.2104 0.1270 -0.3950 -0.0625 -0.0324 0.0349 0.0005 0.0177 0.0184 96 N12 2pz -0.0724 -0.4045 -0.2700 1.0136 0.1133 0.0327 -0.2729 0.0796 -0.2486 0.1066 97 N3 1s 0.0780 0.0748 -0.0125 0.0704 -0.0024 -0.0035 -0.0057 -0.0027 -0.0054 0.0006 98 N3 2px 0.1327 0.1430 -0.0328 0.1203 -0.0050 -0.0143 -0.0169 -0.0118 -0.0102 -0.0018 99 N3 2px -0.3067 -0.1107 0.0327 -0.2425 0.0277 0.0229 0.0622 -0.0203 0.0156 -0.0614 100 N3 2pz -0.2746 -0.2803 0.0458 -0.2308 0.0220 0.0336 0.0197 0.0072 0.0091 0.0205 101 N3 2pz 0.5537 0.3835 -0.0546 0.6063 0.0004 -0.0296 -0.1418 -0.1739 -0.0951 0.0661 102 N45 1s 0.0104 -0.0249 -0.0046 -0.0073 -0.1007 0.0718 0.1174 -0.0777 -0.1459 -0.0438 103 N45 2px -0.0203 0.0396 -0.0039 0.0102 0.1446 -0.1177 -0.1493 0.0904 0.2032 0.0694 104 N45 2px 0.0421 -0.0303 -0.0733 0.0004 -0.3377 0.1654 0.4101 -0.3490 -0.4102 -0.1437 105 N45 2py -0.0343 0.0811 -0.0054 0.0219 0.2306 -0.1821 -0.2629 0.2026 0.3453 0.1179 106 N45 2py 0.0368 -0.0683 -0.1332 -0.0404 -0.4000 0.3593 0.6627 -0.2663 -0.7170 -0.2499 107 N45 2pz 0.0106 -0.0344 -0.0441 -0.0127 -0.1779 0.1383 0.2580 -0.1396 -0.2672 -0.0672 108 N45 2pz -0.0008 0.0583 0.0903 0.0517 0.4613 -0.3199 -0.6102 0.4794 0.7729 0.3621 109 N6 1s 0.0178 -0.0117 -0.0008 -0.0187 0.1147 -0.0998 0.0320 0.0100 -0.0722 -0.0183 110 N6 2px 0.0559 -0.0387 0.0092 -0.0515 0.3126 -0.2940 0.0752 0.0347 -0.2023 -0.0583 111 N6 2px -0.0721 0.0399 0.0634 0.1023 -0.6922 0.6594 -0.2432 -0.0344 0.4215 0.1264 112 N6 2pz 0.0315 -0.0187 -0.0180 -0.0356 0.2205 -0.2088 0.0824 0.0161 -0.1384 -0.0279 113 N6 2pz -0.0277 0.0381 0.0455 0.1018 -0.4872 0.4217 -0.1732 -0.1118 0.3912 0.1675 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0080 -0.0185 -0.1228 0.0023 -0.0013 -0.0952 0.3640 0.0103 0.0453 -0.2031 2 FE1 1s 0.0332 -0.0772 -0.5288 0.0108 -0.0062 -0.3993 1.5753 0.0453 0.2007 -0.8973 3 FE1 1s -0.0267 0.0601 0.4932 -0.0129 0.0068 0.3054 -1.4076 -0.0431 -0.1970 0.8704 4 FE1 1s 0.0060 0.0345 -0.4007 0.0115 0.0126 0.3237 0.0043 0.0185 0.0819 -0.2922 5 FE1 1s -0.0459 0.0482 -1.1697 0.1282 -0.0650 -0.5124 -1.0263 -0.0262 -0.1804 1.0306 6 FE1 1s 0.0039 -0.0098 -0.0973 -0.0046 0.0057 -0.0166 -0.0827 -0.0019 -0.0143 0.0698 7 FE1 2px 0.0158 -0.0515 0.0066 -0.0429 0.0305 -0.0035 -0.0006 0.0002 -0.0039 -0.0005 8 FE1 2px 0.1733 -0.5831 0.0775 -0.5194 0.3669 -0.0424 -0.0056 0.0104 -0.0488 -0.0063 9 FE1 2px -0.2236 0.7236 -0.0996 0.6635 -0.4932 0.0567 0.0070 -0.0034 0.0664 0.0075 10 FE1 2px 0.1383 -0.0552 0.0543 -0.5455 0.3136 -0.0237 0.0277 -0.2927 -0.1188 -0.0224 11 FE1 2px 0.1077 -0.0106 0.0013 -0.0599 -0.0200 -0.0031 -0.0088 -0.0500 0.0100 0.0001 12 FE1 2pz -0.0003 0.0000 0.0037 -0.0044 0.0051 0.0588 0.0169 0.0013 0.0029 -0.0140 13 FE1 2pz -0.0036 0.0019 0.0574 -0.0532 0.0620 0.7184 0.1924 0.0157 0.0376 -0.1775 14 FE1 2pz 0.0034 0.0022 -0.0722 0.0715 -0.0831 -0.9647 -0.2993 -0.0223 -0.0527 0.2525 15 FE1 2pz 0.0388 -0.0675 0.3607 -0.0729 0.0699 0.9224 1.1852 0.0423 0.1256 -0.6558 16 FE1 2pz -0.0069 0.0165 0.3201 -0.0061 -0.0033 -0.0032 0.2410 0.0050 0.0448 -0.2353 17 FE1 3d0 -0.0015 -0.0038 0.0177 -0.0062 0.0052 0.0591 0.0186 0.0006 0.0052 -0.0290 18 FE1 3d0 0.0004 0.0165 -0.1166 0.0234 -0.0181 -0.1796 -0.0850 -0.0033 -0.0241 0.1320 19 FE1 3d0 -0.0011 -0.0448 -0.0393 -0.0672 0.0328 -0.2024 -0.3628 -0.0123 -0.0273 0.0759 20 FE1 3d1+ -0.0864 0.0316 -0.0044 0.0309 -0.0259 0.0135 0.0087 -0.0122 -0.0092 -0.0061 21 FE1 3d1+ 0.2011 -0.2063 0.0210 -0.1000 0.1237 -0.0329 -0.0185 0.0705 0.0354 0.0130 22 FE1 3d1+ -0.1274 -0.1522 -0.0071 0.0662 -0.0694 0.0940 0.0722 0.0965 0.0058 -0.0594 23 FE1 3d2+ -0.1448 -0.0924 0.0072 -0.0545 0.0077 -0.0011 0.0029 -0.0025 0.0031 -0.0030 24 FE1 3d2+ 0.3658 0.3189 -0.0247 0.1567 -0.0562 0.0002 -0.0130 -0.0205 -0.0176 0.0121 25 FE1 3d2+ -0.1679 -0.1037 0.0042 0.0332 0.0104 0.0448 0.0397 -0.1052 0.0094 -0.0511 26 FE1 4f0 0.0282 -0.0326 0.2450 0.0226 -0.0204 0.3744 -0.1207 0.0007 0.0253 -0.1086 27 FE1 4f1+ 0.0886 -0.6611 -0.0442 0.4080 -0.5715 0.0449 -0.0208 -0.1117 -0.0296 -0.0069 28 FE1 4f2+ 0.0957 0.2790 -0.0221 0.1538 -0.0669 0.0337 0.0285 -0.3192 -0.0874 -0.0277 29 FE1 4f3+ 0.0092 -0.0221 -0.1177 -0.0007 -0.0021 -0.1960 0.3374 -0.0076 -0.0744 0.2928 30 FE2 1s 0.0020 0.0094 0.2560 0.0212 -0.0246 -0.1251 -0.0357 -0.0026 0.0078 -0.0514 31 FE2 1s 0.0077 0.0386 1.0635 0.0866 -0.1019 -0.5249 -0.1568 -0.0109 0.0351 -0.2292 32 FE2 1s -0.0031 -0.0303 -0.8445 -0.0627 0.0775 0.4175 0.1569 0.0087 -0.0366 0.2339 33 FE2 1s -0.0283 0.0042 -0.4169 -0.0542 0.0559 0.4777 -0.0442 0.0015 0.0115 -0.0679 34 FE2 1s 0.0502 -0.0374 1.4340 -0.0937 0.0216 0.1110 1.0060 0.0198 0.1849 -1.0478 35 FE2 1s -0.0017 0.0043 0.0903 -0.0006 0.0016 0.0896 0.1075 0.0039 0.0142 -0.0756 36 FE2 2px 0.0177 -0.0225 0.0016 0.0505 0.0521 -0.0010 -0.0006 0.0357 0.0056 0.0024 37 FE2 2px 0.1931 -0.2491 0.0184 0.5875 0.6122 -0.0118 -0.0076 0.4212 0.0662 0.0288 38 FE2 2px -0.2395 0.3078 -0.0226 -0.7189 -0.7480 0.0147 0.0102 -0.5592 -0.0866 -0.0375 39 FE2 2px 0.1768 -0.0452 -0.0156 0.4090 0.1577 0.0120 -0.0104 0.6407 0.0702 0.0334 40 FE2 2px 0.0573 0.0017 -0.0011 0.0713 -0.0054 0.0030 0.0008 0.0108 -0.0015 0.0003 41 FE2 2pz -0.0010 0.0015 0.0523 0.0039 -0.0048 -0.0355 0.0209 0.0000 0.0041 -0.0196 42 FE2 2pz -0.0113 0.0182 0.6039 0.0455 -0.0565 -0.4139 0.2459 0.0002 0.0477 -0.2269 43 FE2 2pz 0.0137 -0.0205 -0.7344 -0.0519 0.0672 0.5159 -0.3274 -0.0012 -0.0665 0.3181 44 FE2 2pz 0.0046 -0.0011 0.4334 -0.0237 0.0176 0.0389 0.7284 0.0273 0.1330 -0.6526 45 FE2 2pz 0.0106 -0.0192 0.3306 -0.0392 0.0208 0.2561 0.3349 0.0083 0.0477 -0.2880 46 FE2 3d0 -0.0047 0.0046 -0.0496 0.0008 -0.0023 -0.0327 0.0263 -0.0017 -0.0090 0.0418 47 FE2 3d0 0.0112 -0.0134 0.1278 -0.0085 0.0138 0.1437 -0.0301 0.0067 0.0279 -0.1350 48 FE2 3d0 -0.0175 0.0078 -0.0381 -0.0165 0.0005 0.1907 0.2744 0.0003 0.0351 -0.1581 49 FE2 3d1+ 0.1271 -0.0373 0.0017 0.0598 0.0666 0.0010 -0.0008 0.0036 -0.0132 -0.0027 50 FE2 3d1+ -0.2978 0.1519 -0.0079 -0.1953 -0.2593 -0.0032 0.0010 -0.0203 0.0246 0.0062 51 FE2 3d1+ 0.2293 -0.0219 -0.0084 0.0458 -0.1047 0.0513 0.0268 0.1283 -0.0146 -0.0324 52 FE2 3d2+ -0.2290 -0.0192 -0.0012 0.0841 0.0649 -0.0017 -0.0014 0.0436 0.0370 0.0104 53 FE2 3d2+ 0.5367 0.0872 0.0008 -0.2370 -0.2182 0.0086 0.0065 -0.1219 -0.1005 -0.0304 54 FE2 3d2+ -0.2744 -0.0610 -0.0010 0.1240 0.0668 -0.0488 -0.0356 0.1454 0.0801 0.0497 55 FE2 4f0 0.0006 0.0028 -0.2589 -0.0063 0.0069 -0.2299 -0.4867 -0.0036 0.0350 -0.0949 56 FE2 4f1+ 0.0347 -0.0719 0.0110 0.0717 0.2262 -0.0087 0.0081 -0.6032 0.7206 0.1369 57 FE2 4f2+ -0.1089 -0.0719 0.0067 0.1756 0.3254 -0.0096 -0.0041 -0.5673 -0.6383 -0.1483 58 FE2 4f3+ 0.0002 0.0041 0.1894 0.0126 -0.0160 0.1045 0.1857 -0.0175 -0.1563 0.7878 59 H1 1s 0.0816 -0.0279 0.0220 -0.0146 0.0670 -0.0220 0.0249 0.0233 -0.0044 0.0044 60 H1 1s 0.0518 -0.0983 0.0234 0.0788 -0.0485 0.1174 0.0628 -0.0844 0.0450 0.0091 61 H23 1s -0.0828 0.0277 0.0218 0.0242 -0.0753 -0.0226 0.0567 -0.0235 0.0015 0.0070 62 H23 1s -0.0336 0.0638 0.0747 -0.0934 0.0602 0.1476 0.0695 0.0870 -0.0617 0.0413 63 O1 1s -0.1968 -0.3532 0.1546 0.0466 0.2617 -0.2374 0.0731 0.1001 0.0182 0.0303 64 O1 1s -0.3275 -0.4762 0.1921 0.0480 0.2984 -0.2223 0.1205 0.1041 0.0056 0.0971 65 O1 2px 0.0240 -0.0991 0.0756 0.0284 0.0889 -0.0799 0.0618 0.0252 0.0088 -0.0038 66 O1 2px -0.0803 0.3618 -0.1784 -0.0829 -0.2646 0.0974 -0.1862 -0.0525 -0.0317 -0.0485 67 O1 2px -0.1317 0.1209 -0.0856 -0.0579 -0.0659 -0.0471 -0.0885 -0.0178 -0.0471 0.0365 68 O1 2pz -0.0161 0.0387 0.1148 0.0582 0.0560 0.0533 0.0046 -0.0298 0.0155 -0.0406 69 O1 2pz 0.0227 -0.1251 -0.1910 -0.1309 -0.1449 -0.1130 -0.0031 0.1471 -0.0055 0.0700 70 O1 2pz -0.0220 0.0389 0.1796 0.2029 0.0596 -0.1324 -0.0825 0.1403 0.0286 -0.0045 71 O1 3d0 -0.3231 -0.1386 0.0495 0.0732 0.0042 -0.1246 -0.0696 -0.0287 0.0454 -0.0141 72 O1 3d1+ 0.0154 0.2199 0.2923 0.4642 0.1055 0.1079 -0.1147 0.0899 0.0354 -0.0072 73 O1 3d2+ 0.0616 -0.1606 0.1319 -0.0100 0.2016 -0.1838 0.0819 0.1058 0.0032 -0.0549 74 O23 1s 0.2252 0.3025 0.2263 -0.0230 -0.3158 -0.4412 0.1492 -0.1134 -0.0440 0.0490 75 O23 1s 0.3690 0.3908 0.2874 -0.0424 -0.3429 -0.4111 0.2414 -0.1221 -0.0837 0.1923 76 O23 2px -0.1346 -0.0918 -0.0551 -0.0222 0.1290 0.0669 -0.0665 0.0705 0.0119 0.0142 77 O23 2px 0.2619 0.2524 0.1205 0.0640 -0.3193 -0.0605 0.1998 -0.1573 -0.0382 0.0240 78 O23 2px -0.4849 -0.0399 0.0792 0.0710 -0.0308 0.0348 0.0810 -0.0097 0.0111 -0.0346 79 O23 2py 0.0970 -0.0522 -0.1141 0.0147 0.0652 0.1444 -0.0967 -0.0092 0.0036 -0.0005 80 O23 2py -0.2135 0.2249 0.2575 -0.0770 -0.1853 -0.1811 0.2964 0.0260 -0.0629 0.1029 81 O23 2py 0.1632 0.1345 0.1297 -0.0718 -0.0773 0.0828 0.1531 -0.0007 -0.0381 -0.0623 82 O23 2pz 0.0110 -0.0174 0.2323 -0.0430 -0.0737 0.1199 0.0164 0.0304 0.0151 -0.0946 83 O23 2pz -0.0111 0.0710 -0.3877 0.0872 0.1876 -0.2542 -0.0194 -0.1473 -0.0525 0.1587 84 O23 2pz 0.0635 -0.0788 0.3889 -0.2703 -0.0414 -0.0939 -0.0013 -0.1515 -0.0104 -0.1829 85 O23 3d2- 0.4332 0.1881 0.1615 0.0933 -0.2520 -0.2554 0.1662 -0.1313 -0.0042 -0.1235 86 O23 3d1- 0.1206 0.0460 -0.5708 0.2291 0.1369 -0.1456 0.2092 -0.0094 -0.0248 0.0337 87 O23 3d0 0.3416 0.1454 0.0952 -0.0440 -0.0383 -0.2642 -0.1464 0.0236 -0.0312 -0.0452 88 O23 3d1+ -0.1410 0.2478 -0.3537 0.4560 0.0405 -0.0602 0.1268 0.2070 0.0939 0.0342 89 O23 3d2+ 0.8650 -0.0244 -0.1015 0.0055 0.0949 0.1443 -0.1122 -0.0242 -0.0805 0.0533 90 N12 1s -0.0001 0.0231 -0.0080 0.0234 -0.0163 -0.0134 -0.0156 -0.0038 0.0011 0.0064 91 N12 2px 0.0319 -0.0521 0.0149 -0.0561 0.0464 0.0338 0.0411 0.0010 0.0011 -0.0330 92 N12 2px 0.0886 0.0564 -0.0073 -0.0343 -0.0218 0.0931 0.0921 -0.0007 0.0196 -0.0869 93 N12 2py -0.0257 -0.0874 0.0227 -0.0830 0.0554 0.0633 0.0742 0.0092 0.0092 -0.0572 94 N12 2py -0.0446 -0.0452 -0.0027 -0.0321 0.0479 0.2178 0.2056 -0.0124 0.0276 -0.2002 95 N12 2pz 0.0084 -0.0722 0.0072 -0.0636 0.0486 0.0756 0.0917 0.0091 0.0102 -0.0571 96 N12 2pz 0.0462 0.0242 0.0125 -0.0022 0.0102 0.1703 0.2309 -0.0111 0.0262 -0.1193 97 N3 1s 0.0055 -0.0203 0.0001 -0.0155 0.0096 -0.0139 -0.0140 0.0028 -0.0028 0.0063 98 N3 2px 0.0001 -0.0346 -0.0020 -0.0388 0.0256 -0.0129 -0.0113 -0.0020 -0.0071 0.0093 99 N3 2px -0.0359 0.0117 -0.0008 -0.0294 0.0194 -0.0645 -0.0495 -0.0286 -0.0263 0.0675 100 N3 2pz -0.0175 0.1140 -0.0115 0.0957 -0.0639 0.0738 0.0719 -0.0032 0.0159 -0.0494 101 N3 2pz 0.0102 -0.0323 -0.0013 0.0342 -0.0214 0.0798 0.0941 0.0226 0.0209 -0.0598 102 N45 1s 0.0064 0.0051 -0.0128 -0.0167 -0.0161 0.0192 -0.0042 -0.0047 0.0005 -0.0068 103 N45 2px 0.0316 -0.0189 0.0075 0.0495 0.0482 -0.0279 -0.0032 0.0370 0.0023 0.0124 104 N45 2px 0.1568 0.0286 -0.1163 -0.0190 -0.0381 0.1266 -0.0678 -0.0212 -0.0174 0.0274 105 N45 2py -0.0546 -0.0267 0.0131 0.0725 0.0642 -0.0471 -0.0037 0.0338 0.0038 0.0198 106 N45 2py -0.0863 -0.0176 -0.1910 0.0336 0.0706 0.1640 -0.1486 0.0905 -0.0006 0.0854 107 N45 2pz 0.0042 0.0249 -0.0157 -0.0540 -0.0542 0.0149 0.0170 -0.0215 -0.0013 -0.0200 108 N45 2pz -0.0878 0.0167 0.1161 -0.0231 -0.0168 -0.1208 0.1461 -0.0596 0.0072 -0.0831 109 N6 1s -0.0105 -0.0068 -0.0030 0.0109 0.0178 0.0076 -0.0010 0.0042 0.0012 -0.0029 110 N6 2px -0.0416 -0.0375 0.0001 0.0736 0.0830 0.0231 0.0030 0.0454 0.0099 -0.0064 111 N6 2px 0.0373 0.0070 0.0968 0.0573 0.0248 -0.1066 0.0692 0.0851 0.0171 -0.0277 112 N6 2pz -0.0131 -0.0281 -0.0018 0.0459 0.0567 0.0048 0.0081 0.0205 0.0065 -0.0074 113 N6 2pz 0.0965 -0.0009 0.0476 0.0404 -0.0015 -0.0349 0.0776 0.0623 0.0238 -0.0466 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2738 -0.0471 0.0334 -0.1093 0.0042 0.0043 0.0254 0.0062 0.1304 0.0629 2 FE1 1s -1.2187 -0.2083 0.1486 -0.4951 0.0311 0.0264 0.1555 0.0322 0.7166 0.3403 3 FE1 1s 1.2135 0.2007 -0.1455 0.5090 -0.0890 -0.0571 -0.3495 -0.0398 -1.0591 -0.4598 4 FE1 1s -0.7491 -0.1424 0.1921 -0.5600 0.2744 0.1674 1.6074 0.2270 1.5722 0.8412 5 FE1 1s -0.0889 0.4775 -0.7314 -2.2692 1.1975 0.4765 2.3760 -0.4805 2.2802 0.4850 6 FE1 1s -0.0215 0.0111 -0.0469 -0.1853 -0.0471 -0.0226 0.0473 -0.0034 0.0250 0.1034 7 FE1 2px 0.0023 -0.0220 -0.0101 -0.0007 -0.0064 0.0064 0.0024 -0.0064 0.0019 -0.0032 8 FE1 2px 0.0273 -0.2681 -0.1226 -0.0095 -0.0788 0.0821 0.0552 -0.1072 0.0580 -0.0901 9 FE1 2px -0.0405 0.3763 0.1728 0.0124 0.1900 -0.1482 -0.1144 0.1935 -0.1256 0.1715 10 FE1 2px 0.0818 -0.5124 -0.2323 0.0029 -1.4095 0.3077 0.5895 0.1062 0.8426 -0.6820 11 FE1 2px -0.0085 0.0117 0.0026 0.0010 0.1060 0.1423 0.0597 -0.1345 0.1011 -0.1873 12 FE1 2pz -0.0006 -0.0092 0.0238 0.0053 -0.0001 -0.0001 0.0007 0.0007 -0.0054 -0.0019 13 FE1 2pz -0.0116 -0.1148 0.2964 0.0685 -0.0005 -0.0015 0.0012 0.0180 -0.0941 -0.0207 14 FE1 2pz 0.0078 0.1660 -0.4266 -0.1169 0.0168 0.0098 0.0324 -0.0332 0.2513 0.0659 15 FE1 2pz 0.1360 -0.3297 0.7624 0.7634 -0.4104 -0.2138 -1.6060 0.0361 -2.0564 -0.8631 16 FE1 2pz 0.0616 -0.0791 0.1567 0.7144 -0.0779 -0.0301 -0.3533 0.1004 -0.4774 -0.3268 17 FE1 3d0 0.0023 -0.0272 0.0513 0.0369 -0.0515 -0.0223 -0.1043 0.0031 -0.0881 -0.0133 18 FE1 3d0 -0.0281 0.0961 -0.1785 -0.1985 0.1987 0.0905 0.4901 -0.0098 0.4300 0.1259 19 FE1 3d0 0.0176 0.0262 -0.2365 0.0341 -0.4340 -0.1609 -0.5389 -0.0012 -0.1607 0.1330 20 FE1 3d1+ 0.0068 -0.0292 -0.0036 0.0021 -0.1834 -0.0326 0.0466 0.0176 0.0512 -0.0481 21 FE1 3d1+ -0.0272 0.0836 0.0178 -0.0092 0.7869 0.1724 -0.2312 -0.2259 -0.2743 0.1822 22 FE1 3d1+ -0.0404 0.0012 0.0791 -0.0231 -0.2379 -0.2225 -0.0291 0.0165 -0.1253 -0.1492 23 FE1 3d2+ 0.0006 -0.0482 -0.0171 -0.0063 0.1568 0.0179 -0.0199 0.0121 -0.0022 -0.0473 24 FE1 3d2+ 0.0080 0.1250 0.0381 0.0232 -0.6569 -0.1128 0.1129 0.0369 0.0627 0.1764 25 FE1 3d2+ -0.0464 -0.1083 0.0036 -0.0495 0.8114 0.8590 0.0680 -0.0484 0.3614 -1.0559 26 FE1 4f0 -0.0081 -0.0373 0.1015 0.1143 0.0232 0.0091 0.0261 0.0036 -0.0056 -0.0405 27 FE1 4f1+ 0.0182 -0.0617 -0.0324 0.0053 -0.0631 -0.0242 0.0137 0.0703 0.0189 0.0297 28 FE1 4f2+ 0.1146 -0.7738 -0.3244 -0.0211 0.1393 -0.0148 -0.0292 -0.0410 -0.0533 0.0437 29 FE1 4f3+ 0.5789 -0.1534 0.5817 0.0410 0.0375 0.0149 0.0450 -0.0033 0.0861 0.0140 30 FE2 1s -0.0153 -0.0460 0.1161 -0.3943 -0.0313 -0.0154 -0.1654 -0.0030 -0.1277 -0.1342 31 FE2 1s -0.0590 -0.2012 0.5089 -1.7391 -0.1507 -0.0762 -0.8523 -0.0137 -0.7000 -0.7296 32 FE2 1s 0.0231 0.1911 -0.4882 1.6570 0.1759 0.0921 1.0430 0.0049 1.0490 1.0310 33 FE2 1s 0.1521 -0.1226 0.4178 -0.9403 -0.0689 -0.0606 -1.1545 0.1001 -2.1569 -1.8677 34 FE2 1s 0.1831 -0.3713 0.5075 2.8038 -1.0360 -0.4132 -1.9682 0.3296 -2.0728 -0.5000 35 FE2 1s 0.0194 -0.0251 0.0759 0.1163 0.0028 0.0048 -0.1398 0.0139 -0.0247 -0.0337 36 FE2 2px 0.0016 -0.0099 -0.0044 -0.0004 0.0110 -0.0153 -0.0014 -0.0019 -0.0023 0.0025 37 FE2 2px 0.0203 -0.1223 -0.0549 -0.0053 0.1479 -0.2585 -0.0180 -0.0415 -0.0285 0.0335 38 FE2 2px -0.0255 0.1545 0.0689 0.0077 -0.2461 0.4623 0.0368 0.0349 0.0600 -0.0895 39 FE2 2px 0.0132 -0.0041 0.0018 -0.0079 0.5134 -1.7320 -0.2139 0.7327 -0.3202 0.7186 40 FE2 2px 0.0007 0.0307 0.0125 0.0069 -0.0015 -0.0188 -0.0746 -0.1232 -0.0833 0.0799 41 FE2 2pz -0.0037 -0.0026 0.0004 0.0440 -0.0021 -0.0009 -0.0078 -0.0001 -0.0041 -0.0041 42 FE2 2pz -0.0476 -0.0315 0.0061 0.5443 -0.0234 -0.0108 -0.1467 -0.0037 -0.0681 -0.0808 43 FE2 2pz 0.0514 0.0439 -0.0102 -0.7756 0.0482 0.0233 0.2861 0.0028 0.2050 0.2068 44 FE2 2pz 0.1889 -0.1593 0.2878 1.8181 -0.2474 -0.1461 -1.1130 0.1111 -2.3634 -1.5772 45 FE2 2pz 0.0698 -0.1173 0.2160 0.4648 -0.3119 -0.1202 -0.6692 0.0848 -0.4740 0.0013 46 FE2 3d0 -0.0139 0.0235 -0.0491 -0.0832 0.0116 0.0072 0.0121 -0.0100 0.1315 0.0705 47 FE2 3d0 0.0589 -0.0835 0.1837 0.2619 -0.0600 -0.0340 -0.0884 0.0453 -0.6245 -0.3117 48 FE2 3d0 0.0442 0.0346 -0.0534 0.2793 0.0716 0.0126 -0.3377 -0.1269 0.4283 -0.1509 49 FE2 3d1+ -0.0008 -0.0067 -0.0021 -0.0022 -0.0374 0.2503 -0.0161 -0.0409 -0.0185 0.0165 50 FE2 3d1+ 0.0021 0.0423 0.0152 0.0099 0.1006 -0.9585 0.0603 0.2999 0.0801 -0.0146 51 FE2 3d1+ -0.0349 0.0631 0.0722 -0.0245 0.1584 0.3720 -0.2086 0.3973 -0.3580 0.6851 52 FE2 3d2+ 0.0074 -0.0383 -0.0171 -0.0016 -0.0482 0.1157 -0.0083 0.0179 -0.0044 -0.0181 53 FE2 3d2+ -0.0211 0.1136 0.0538 0.0049 0.1338 -0.4682 0.0368 0.0130 0.0257 0.0924 54 FE2 3d2+ 0.0245 -0.0091 -0.0435 0.0176 0.1540 0.2189 -0.1919 0.3488 -0.1406 -0.0598 55 FE2 4f0 -0.4210 -0.3210 0.5502 0.1773 -0.0209 -0.0084 -0.0376 -0.0033 -0.0001 0.0143 56 FE2 4f1+ -0.0045 0.1114 0.0425 -0.0018 0.0118 -0.0766 -0.0030 0.0866 -0.0008 0.0387 57 FE2 4f2+ -0.0522 0.2325 0.0982 0.0096 0.0374 -0.0989 -0.0066 0.0761 -0.0012 0.0197 58 FE2 4f3+ -0.4993 -0.0737 0.0137 0.0569 -0.0064 -0.0039 -0.0159 0.0012 -0.0491 -0.0407 59 H1 1s -0.0043 -0.0273 -0.0108 -0.0093 0.0541 -0.0114 -0.5042 -0.8245 0.2223 0.4105 60 H1 1s 0.0173 0.0855 0.0763 -0.0191 -0.2121 -0.2583 -0.1699 -0.7937 0.1250 -0.6961 61 H23 1s -0.0118 0.0223 0.0164 -0.0093 -0.1133 -0.0270 -1.0205 0.6796 0.8617 -0.4514 62 H23 1s 0.0974 -0.0995 -0.0098 -0.0619 0.0846 0.1816 -0.7034 0.6805 -0.0317 1.1885 63 O1 1s -0.0118 -0.0717 -0.0685 -0.0457 0.3049 0.5822 -0.0801 -0.0030 -0.3395 0.3614 64 O1 1s 0.0196 -0.0133 -0.0162 -0.0686 0.5075 0.8580 -0.2157 -0.0087 -0.7135 0.7973 65 O1 2px -0.0166 -0.0252 -0.0027 -0.0289 -0.0296 0.0374 -0.1487 -0.3667 0.0438 -0.0631 66 O1 2px 0.0076 0.0292 -0.0410 0.0951 -0.1943 -0.3214 0.7285 1.4475 -0.0774 0.0143 67 O1 2px 0.0168 0.0445 -0.0333 0.1026 -0.3612 -0.2955 0.0093 0.3823 -0.1575 0.2584 68 O1 2pz -0.0045 -0.0491 0.0425 0.0588 -0.1072 0.1877 0.0776 -0.1208 0.2331 -0.0366 69 O1 2pz 0.0478 0.1450 -0.0287 -0.0907 0.5348 -0.6961 -0.4339 0.3475 -0.9510 0.0881 70 O1 2pz 0.0301 0.0246 -0.0458 0.3354 -0.0568 -0.6119 -0.6443 -0.0147 -0.4961 0.3249 71 O1 3d0 -0.0026 0.0176 -0.0719 0.0542 0.0305 0.0824 -0.1463 -0.3505 0.0794 0.1130 72 O1 3d1+ 0.0489 -0.0244 0.1342 -0.0185 -0.4050 0.2983 0.1724 0.0044 0.2110 0.0740 73 O1 3d2+ -0.0584 -0.1107 -0.0427 -0.0799 0.1467 0.2275 0.2536 0.4713 -0.1495 -0.0485 74 O23 1s -0.0115 0.0660 -0.0544 -0.0571 -0.5744 -0.6749 0.4655 0.0585 -0.0058 0.1685 75 O23 1s 0.1029 -0.0191 -0.0468 -0.0965 -0.9870 -1.0308 0.7721 0.1187 -0.0164 0.1710 76 O23 2px 0.0334 -0.0891 -0.0464 0.0173 -0.0938 -0.1041 0.2110 -0.0707 -0.1267 0.0960 77 O23 2px -0.0280 0.1924 0.1374 -0.0635 0.1137 0.1664 -0.7669 0.3282 0.4845 -0.2111 78 O23 2px -0.0135 0.0267 0.0662 -0.1202 0.2410 0.3980 -0.0609 0.3703 -0.0284 0.0787 79 O23 2py 0.0163 0.0387 0.0118 0.0511 0.1031 0.1466 0.2644 -0.3312 -0.1265 -0.3684 80 O23 2py 0.0639 -0.1331 0.0068 -0.1468 -0.6063 -0.6357 -1.0500 1.2618 0.6519 1.1313 81 O23 2py 0.0082 -0.0005 0.0783 -0.1509 -0.4752 -0.5400 0.0579 0.0922 0.1632 0.6308 82 O23 2pz -0.0299 -0.0197 0.1334 0.1165 0.1861 -0.1464 0.0110 0.0951 0.2566 0.2167 83 O23 2pz 0.1790 -0.0401 -0.2382 -0.1681 -0.8359 0.5405 -0.2214 -0.2770 -0.9868 -0.9532 84 O23 2pz -0.0496 -0.1352 -0.0011 0.5844 -0.7052 0.3291 -0.7561 0.1634 -0.3161 -0.4569 85 O23 3d2- -0.1559 0.2186 0.1222 -0.1137 -0.0429 -0.0840 0.5549 -0.3953 -0.3399 0.1460 86 O23 3d1- -0.0493 0.0250 -0.2381 0.0548 -0.5219 0.3024 -0.1224 -0.0149 -0.1824 -0.2468 87 O23 3d0 -0.0059 0.0591 -0.1452 0.1133 -0.0092 -0.0784 -0.2635 0.2831 0.3739 -0.1278 88 O23 3d1+ -0.0584 0.1735 -0.0533 0.0258 -0.0112 0.0121 -0.1198 0.0202 -0.1529 -0.1096 89 O23 3d2+ 0.0381 0.2074 0.0655 0.0725 0.0999 0.2410 -0.3745 0.1182 0.1051 -0.0530 90 N12 1s -0.0032 0.0164 -0.0058 -0.0081 0.0241 0.0195 0.0156 -0.0003 0.0005 -0.0123 91 N12 2px -0.0191 -0.0520 0.0167 0.0048 -0.0363 0.0254 0.1348 0.0005 0.2358 -0.2559 92 N12 2px -0.0498 0.0147 0.0714 0.0434 -0.0551 -0.1249 -0.1276 0.0546 -0.1516 0.1437 93 N12 2py -0.0353 -0.0705 0.0398 0.0097 -0.0395 -0.0376 0.1099 -0.0053 0.0800 0.1966 94 N12 2py -0.1092 -0.1361 0.1067 0.0403 -0.0382 0.1412 -0.1319 0.0397 -0.0934 -0.2792 95 N12 2pz -0.0289 -0.0553 0.0407 0.0097 -0.0586 -0.0348 -0.1818 -0.0499 -0.1967 -0.0500 96 N12 2pz -0.0938 -0.0790 0.1118 -0.0379 -0.0127 0.0729 0.0622 0.0419 0.0005 0.0946 97 N3 1s 0.0021 -0.0067 -0.0129 -0.0044 -0.0069 -0.0117 0.0245 -0.0076 0.0118 -0.0054 98 N3 2px 0.0118 -0.0244 -0.0266 -0.0023 -0.1420 -0.0683 -0.0589 0.0727 -0.0909 0.1475 99 N3 2px 0.0369 -0.0014 -0.0601 -0.0448 0.0658 0.0978 0.0660 0.0545 0.1316 0.0046 100 N3 2pz -0.0403 0.0410 0.0741 0.0088 0.0880 0.0376 -0.0560 0.0614 -0.0168 0.0357 101 N3 2pz -0.0654 -0.0051 0.0686 -0.0334 0.0561 -0.0667 0.1041 -0.0182 0.0181 0.0461 102 N45 1s 0.0020 0.0023 0.0104 -0.0208 0.0102 0.0115 -0.0088 0.0084 -0.0146 -0.0155 103 N45 2px -0.0004 -0.0091 -0.0105 -0.0251 0.0071 -0.0978 -0.0094 0.0969 -0.0702 -0.0385 104 N45 2px -0.0111 0.0295 0.0404 -0.3462 -0.0209 0.1706 -0.0287 0.0301 0.0436 0.2027 105 N45 2py -0.0009 -0.0171 -0.0182 -0.0446 -0.0110 -0.0293 0.0180 -0.0657 -0.0731 -0.0451 106 N45 2py 0.0171 -0.0117 -0.0031 -0.5807 0.1075 -0.0930 -0.0520 0.1106 0.2352 -0.0262 107 N45 2pz -0.0005 0.0137 0.0082 0.0542 0.0045 0.0168 -0.0175 0.1097 -0.2004 -0.0397 108 N45 2pz -0.0028 0.0271 -0.1135 0.5548 -0.1103 0.0347 -0.0335 -0.1218 0.2751 -0.0924 109 N6 1s 0.0028 -0.0066 0.0017 -0.0082 -0.0134 -0.0090 0.0024 -0.0071 -0.0070 0.0030 110 N6 2px 0.0063 -0.0265 -0.0047 0.0270 -0.0062 -0.0647 0.0123 -0.0147 0.0622 0.0824 111 N6 2px 0.0043 -0.0121 -0.0289 0.3360 0.0049 -0.0388 -0.0410 0.1796 -0.1786 0.0961 112 N6 2pz 0.0038 -0.0169 -0.0051 0.0270 -0.0056 -0.0189 0.0140 -0.0976 -0.0658 -0.1674 113 N6 2pz -0.0113 0.0137 -0.0391 0.2492 0.1425 -0.0406 -0.0629 0.0560 0.0614 0.0322 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0121 0.0670 0.0056 -0.1591 0.0310 -0.0258 0.0265 0.0562 -0.1241 0.0493 2 FE1 1s 0.0718 0.3835 0.0239 -0.8809 0.1778 -0.1594 0.1559 0.3396 -0.7614 0.3067 3 FE1 1s -0.1347 -0.6320 0.0144 1.1784 -0.2610 0.2974 -0.2279 -0.5295 1.1448 -0.5122 4 FE1 1s 0.6097 1.7189 -0.0421 -2.9399 0.8414 -1.1215 0.9178 1.6986 -4.5772 1.2660 5 FE1 1s -0.9921 -0.4523 -0.3726 -2.0418 -1.6530 -0.8618 -1.5055 -1.2788 0.1880 -1.3051 6 FE1 1s -0.1186 -0.1289 0.0383 -0.4758 -0.0534 -0.2057 -0.0466 0.0300 0.0214 0.0141 7 FE1 2px -0.0012 0.0009 0.0008 0.0000 0.0011 0.0002 0.0036 -0.0005 0.0010 0.0056 8 FE1 2px -0.0207 0.0047 -0.0642 -0.0006 -0.0229 0.0366 0.0371 0.0206 -0.0032 -0.1509 9 FE1 2px -0.0128 0.0117 0.0985 -0.0009 0.0466 -0.0753 -0.0767 -0.0171 0.0067 0.3018 10 FE1 2px 1.2538 -0.6207 0.2126 0.0514 0.1133 0.2832 -0.2559 -0.3289 -0.0454 -1.2506 11 FE1 2px -0.1017 0.0083 -0.2543 0.0117 -0.0280 0.0912 -0.2545 0.0660 -0.0753 -0.5852 12 FE1 2pz 0.0012 0.0000 -0.0002 0.0028 -0.0002 0.0009 -0.0007 0.0001 -0.0033 0.0014 13 FE1 2pz 0.0305 0.0088 0.0064 0.1109 0.0265 -0.0364 0.0194 -0.0171 -0.0035 -0.0329 14 FE1 2pz -0.0525 0.0231 -0.0201 -0.2422 -0.0409 0.0270 -0.0310 0.0538 -0.0147 0.0939 15 FE1 2pz 0.1932 -0.7657 0.2065 1.6546 -0.1361 0.9303 -0.1332 -0.7187 0.9473 -0.9431 16 FE1 2pz 0.5026 0.4901 -0.0167 0.6793 0.3600 0.5954 0.3213 0.2565 -0.2739 0.1673 17 FE1 3d0 -0.0172 -0.0628 0.0221 0.0120 0.0025 0.0135 0.0050 0.0020 0.0010 -0.0009 18 FE1 3d0 0.0166 0.2036 -0.0730 -0.1122 0.0009 -0.0881 -0.0081 0.0025 -0.0103 0.0058 19 FE1 3d0 -0.2956 -0.2672 0.0672 -0.7665 -0.0235 -0.5874 -0.0027 0.3681 -0.1213 0.6355 20 FE1 3d1+ 0.0754 -0.0542 -0.0149 0.0010 -0.0813 -0.0008 -0.0472 -0.0338 -0.0180 0.0367 21 FE1 3d1+ -0.4959 0.2963 0.0337 -0.0141 0.3156 -0.0037 0.3210 0.1718 0.0776 -0.2060 22 FE1 3d1+ -0.4288 -0.0914 -0.2779 -0.0432 -1.0884 -0.2458 -0.3216 0.4724 -0.1153 0.6872 23 FE1 3d2+ -0.0109 -0.0350 0.0231 -0.0073 -0.0375 -0.0137 0.0525 0.0027 -0.0016 -0.0213 24 FE1 3d2+ 0.1845 0.0677 -0.0727 0.0377 0.1638 0.0579 -0.2772 -0.0418 0.0062 0.1298 25 FE1 3d2+ 0.2633 -0.6744 0.1815 -0.1374 -0.8026 -0.0683 0.3933 0.0907 -0.0963 -0.2200 26 FE1 4f0 0.0603 0.0878 -0.0221 0.0296 0.0100 0.0189 0.0074 0.0166 -0.0395 0.0214 27 FE1 4f1+ 0.0748 -0.0166 0.0019 0.0046 0.0155 0.0110 -0.0097 -0.0143 0.0028 -0.0253 28 FE1 4f2+ -0.1071 0.0717 -0.0018 0.0017 -0.0048 -0.0044 0.0020 0.0031 -0.0020 -0.0027 29 FE1 4f3+ 0.0133 0.0527 -0.0172 -0.0051 0.0052 -0.0100 -0.0007 0.0136 -0.0025 0.0267 30 FE2 1s 0.1133 0.1036 -0.0280 0.1490 0.0082 0.0805 0.0094 0.0088 -0.1062 0.0074 31 FE2 1s 0.6203 0.5731 -0.1540 0.8250 0.0447 0.4420 0.0549 0.0533 -0.6534 0.0446 32 FE2 1s -0.8868 -0.8346 0.2193 -1.1354 -0.0542 -0.5377 -0.0788 -0.0804 0.9649 -0.0565 33 FE2 1s 1.8117 1.6508 -0.3808 2.6868 0.4366 1.2143 0.4924 0.4111 -3.2063 -0.0115 34 FE2 1s 0.4981 -0.0469 0.2276 2.2642 1.0088 0.4814 0.8003 0.4967 2.8922 1.0103 35 FE2 1s 0.0676 0.0365 0.0098 0.4772 0.0878 0.2030 0.0875 -0.0390 -0.0169 -0.0294 36 FE2 2px -0.0033 0.0018 -0.0020 -0.0001 -0.0022 0.0000 0.0022 -0.0024 -0.0005 -0.0059 37 FE2 2px -0.0229 -0.0025 -0.0346 0.0009 -0.0412 -0.0132 0.0624 0.0812 0.0076 0.1037 38 FE2 2px 0.0435 -0.0024 0.0939 -0.0027 0.1006 0.0233 -0.1256 -0.1471 -0.0103 -0.1953 39 FE2 2px -0.0691 0.0064 -0.7072 0.0205 -0.4586 -0.1416 0.0986 0.5123 0.0133 1.0307 40 FE2 2px -0.0114 -0.0406 0.1373 0.0155 0.1499 -0.0920 -0.0365 0.3722 0.0924 0.6355 41 FE2 2pz 0.0032 0.0028 -0.0007 0.0031 -0.0002 -0.0003 -0.0002 -0.0006 0.0016 -0.0002 42 FE2 2pz 0.0632 0.0515 -0.0124 0.1053 -0.0016 0.0903 -0.0010 0.0009 -0.0181 0.0054 43 FE2 2pz -0.1684 -0.1489 0.0352 -0.2403 0.0047 -0.1540 -0.0003 -0.0024 0.0612 -0.0126 44 FE2 2pz 1.2952 0.9574 -0.1889 1.9238 0.1016 0.4965 0.1561 -0.0808 -0.5945 -0.2746 45 FE2 2pz -0.0111 -0.2564 0.1424 1.1182 0.2922 0.0543 0.2717 -0.0246 0.6840 0.0783 46 FE2 3d0 -0.0591 -0.0534 0.0056 0.0250 0.0100 0.0152 0.0026 0.0057 -0.0143 0.0087 47 FE2 3d0 0.2413 0.1795 -0.0121 -0.0200 -0.0393 -0.0382 -0.0021 -0.0440 0.0306 -0.0695 48 FE2 3d0 0.0321 -0.0486 -0.1651 1.6932 0.0754 0.2769 -0.1083 -0.0767 0.1741 -0.1729 49 FE2 3d1+ -0.0193 0.0148 0.0383 0.0074 -0.0483 -0.0037 0.0200 0.0327 0.0038 0.0286 50 FE2 3d1+ 0.1419 -0.0848 -0.1726 -0.0198 0.1849 0.0123 -0.1848 -0.1305 -0.0290 -0.1588 51 FE2 3d1+ -0.1209 0.1340 -0.1506 0.0715 -1.4484 -0.1231 0.4109 0.0483 -0.1444 0.7074 52 FE2 3d2+ -0.0319 -0.0039 -0.0848 -0.0157 0.0636 0.0026 0.0378 -0.0124 0.0107 0.0176 53 FE2 3d2+ 0.1627 -0.0035 0.2955 0.0622 -0.2558 -0.0106 -0.1935 0.0053 -0.0555 -0.0798 54 FE2 3d2+ -0.4809 0.0021 -1.1295 -0.1623 0.8249 0.0319 0.4846 0.3786 0.1760 -0.0082 55 FE2 4f0 -0.0301 -0.0550 0.0103 0.0557 0.0020 0.0116 -0.0022 -0.0129 0.0337 -0.0136 56 FE2 4f1+ 0.0326 -0.0086 -0.0195 0.0056 -0.0386 0.0010 -0.0105 0.0022 -0.0038 -0.0004 57 FE2 4f2+ 0.0110 -0.0164 -0.0713 -0.0027 -0.0205 0.0008 0.0072 -0.0010 -0.0059 -0.0094 58 FE2 4f3+ 0.0353 0.0400 -0.0091 0.0016 -0.0072 -0.0071 -0.0053 -0.0009 0.0053 0.0010 59 H1 1s 0.5158 0.0515 -0.4068 -0.1309 -0.2028 -0.2487 0.2274 -0.0878 0.1241 -0.2066 60 H1 1s -1.6550 -0.0403 0.5219 -0.4384 -0.2067 1.2097 0.3772 0.0522 0.7479 0.0939 61 H23 1s -0.2189 0.5819 0.3044 -0.1793 0.0206 -0.5883 -0.2770 -0.1348 0.2469 -0.0248 62 H23 1s 0.5600 -1.8254 -0.0097 -0.8585 -0.2057 2.2792 -0.9819 -0.6707 1.2865 -0.2685 63 O1 1s -0.4313 -0.3390 0.2551 0.2215 0.4244 -0.4184 -0.3632 0.1207 0.0334 -0.0161 64 O1 1s -0.7535 -0.6524 0.4992 0.4136 0.8644 -0.8545 -0.8957 0.1934 0.0889 -0.0656 65 O1 2px -0.4073 -0.0123 0.1038 -0.1375 -0.0601 0.2355 0.1757 0.0129 0.1224 -0.0584 66 O1 2px 1.4529 0.2259 -0.2799 0.4968 0.2008 -0.7341 -0.6519 0.0003 -0.7407 0.3392 67 O1 2px 0.4669 0.4580 0.2513 0.1442 0.2561 -0.0765 -0.0866 0.0717 -1.3069 0.1363 68 O1 2pz 0.1220 -0.0875 0.1834 0.1208 0.1245 0.0312 -0.0025 0.0068 0.0848 0.2538 69 O1 2pz -0.4192 0.3140 -0.5452 -0.1516 -0.3944 -0.0611 0.0609 0.0013 -0.2336 -0.7325 70 O1 2pz 0.1283 0.0058 0.2656 0.4279 1.3705 0.0321 0.3423 0.5156 0.8923 2.6138 71 O1 3d0 0.0380 0.1122 -0.0369 -0.0535 -0.0678 -0.0480 0.0689 -0.0852 0.0990 -0.0111 72 O1 3d1+ -0.0100 -0.0435 -0.0354 -0.2058 -0.0239 -0.0503 -0.0456 -0.0093 -0.0512 -0.0831 73 O1 3d2+ -0.2282 -0.0741 0.1872 0.0909 0.0685 0.0146 -0.0465 -0.0376 0.0704 0.0036 74 O23 1s -0.3341 -0.9097 -0.0198 0.4431 -0.2168 -0.5273 0.5602 -0.0819 -0.0171 -0.2969 75 O23 1s -0.6707 -1.7392 -0.0158 0.8139 -0.5020 -1.0203 1.2750 -0.2405 0.0252 -0.7342 76 O23 2px 0.0088 0.4218 0.1984 0.1642 -0.1705 -0.1736 0.2540 -0.2934 -0.1294 0.0151 77 O23 2px -0.1960 -1.3669 -0.3708 -0.5323 0.3740 0.5844 -0.8695 0.6651 0.7217 -0.1833 78 O23 2px -0.4314 -0.1569 0.4204 -0.2070 -0.4337 0.0044 0.3004 -1.6625 1.1391 -0.3458 79 O23 2py -0.1184 0.3184 -0.1830 0.1906 0.1218 -0.3968 0.1613 0.3464 -0.1507 0.0627 80 O23 2py 0.2727 -1.4065 0.6481 -0.6541 -0.4738 1.2826 -0.7451 -1.3607 1.0037 -0.4330 81 O23 2py -0.1019 -0.5618 0.1752 -0.0370 -0.2315 0.0930 -1.0837 -0.2681 2.1811 -0.3319 82 O23 2pz -0.2287 0.0614 -0.2371 0.2356 -0.0254 0.0807 0.0287 0.0424 0.0615 -0.1151 83 O23 2pz 0.8887 -0.2316 0.6635 -0.2765 0.0515 -0.0693 -0.1788 -0.2900 -0.1692 0.1596 84 O23 2pz -0.0893 -0.1035 -0.2751 0.8806 -0.6170 0.4205 0.2155 0.2587 0.7113 -0.8753 85 O23 3d2- -0.1104 -0.2581 -0.0488 0.1190 0.0097 0.0420 -0.0094 0.0093 0.1194 -0.0170 86 O23 3d1- 0.1703 0.0414 -0.1052 0.3662 0.0364 0.1740 -0.0671 -0.0851 0.0601 -0.1504 87 O23 3d0 0.0390 0.1208 -0.0286 -0.1023 -0.0393 -0.1116 -0.1519 0.0051 0.2015 0.0046 88 O23 3d1+ 0.0756 0.0128 -0.0070 0.2131 -0.1432 0.0690 -0.0122 -0.0500 0.0087 -0.0317 89 O23 3d2+ -0.1290 0.2827 0.1684 -0.0706 0.0973 -0.0484 -0.0790 0.0106 -0.0566 0.0416 90 N12 1s -0.0116 -0.0007 -0.0084 -0.0190 -0.0117 -0.0024 -0.0108 -0.0074 0.0418 0.0193 91 N12 2px 0.2755 -0.1136 0.0650 -0.0101 -0.1479 0.0881 0.4325 -0.0702 0.0090 -0.1606 92 N12 2px 0.0798 0.1315 0.1660 -0.1211 0.2816 0.0453 0.4980 -0.1589 -0.1096 -0.4409 93 N12 2py -0.0207 0.4003 -0.0982 0.0634 0.1708 0.2066 -0.2377 0.1095 0.0673 0.0380 94 N12 2py 0.1543 -0.1219 0.0924 -0.2655 -0.0941 -0.0383 0.0536 0.4067 -0.2169 0.2263 95 N12 2pz -0.1814 -0.2681 -0.0138 0.0109 -0.1675 -0.2442 -0.1650 -0.1143 -0.0555 0.0848 96 N12 2pz 0.0262 -0.1631 0.0753 0.1591 0.2432 -0.0750 0.1657 -0.2243 0.0297 -0.0387 97 N3 1s 0.0127 0.0043 -0.0084 -0.0054 -0.0223 0.0113 -0.0225 -0.0169 0.0109 -0.0237 98 N3 2px 0.0581 -0.0298 0.1564 -0.0047 0.2699 -0.0349 0.3119 0.2197 0.1951 -0.1516 99 N3 2px 0.0827 -0.1098 0.1971 0.1254 0.1057 0.0135 0.3199 0.1307 0.2500 -0.2434 100 N3 2pz 0.0636 -0.0183 0.0946 0.0065 0.1454 -0.0001 0.2059 0.0640 0.1040 -0.1133 101 N3 2pz -0.0598 0.0178 -0.0410 0.0751 -0.0895 -0.0193 -0.0349 0.2684 0.0206 0.0815 102 N45 1s -0.0062 -0.0011 -0.0127 0.0250 -0.0016 0.0143 -0.0014 0.0038 0.0623 -0.0224 103 N45 2px -0.0340 0.0626 -0.3656 -0.1554 0.0150 0.0373 0.3481 -0.2146 0.2314 0.4192 104 N45 2px 0.0203 0.1024 0.0032 0.2137 -0.4584 0.0853 0.3337 -0.3194 -0.0116 0.6364 105 N45 2py 0.1511 0.1329 0.2713 -0.1177 -0.1951 0.0028 -0.2460 0.3862 0.2589 -0.1661 106 N45 2py -0.1208 0.0442 -0.4082 0.3307 0.2084 0.1972 -0.0221 0.5062 0.0382 -0.2617 107 N45 2pz 0.1176 0.1931 -0.0683 -0.1281 -0.3149 0.0652 0.0691 0.3091 0.3624 0.1042 108 N45 2pz 0.0442 0.0850 -0.0347 0.2660 0.2570 0.1507 -0.1444 0.3604 0.5996 0.1042 109 N6 1s 0.0108 0.0004 0.0073 0.0137 -0.0049 0.0060 -0.0067 -0.0002 0.0270 0.0211 110 N6 2px -0.0294 -0.0406 0.0858 0.1448 -0.1417 0.0152 0.0163 0.1841 -0.1107 0.0015 111 N6 2px -0.1103 0.0240 -0.2404 -0.1919 -0.0993 -0.0575 0.2099 0.1928 0.0889 0.0745 112 N6 2pz 0.0788 0.0351 0.0285 -0.1200 0.2813 -0.0105 -0.1344 -0.2570 0.0913 -0.0568 113 N6 2pz 0.0094 0.0258 -0.0907 0.0905 -0.1382 0.0166 0.0582 -0.2232 0.1695 0.0910 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1228 -0.0332 -0.0600 0.0319 0.0019 0.0082 -0.0387 -0.0186 -0.0046 0.0055 2 FE1 1s 0.7728 -0.2108 -0.3828 0.2050 0.0136 0.0545 -0.2854 -0.1605 -0.0113 -0.0600 3 FE1 1s -1.2924 0.3806 0.7356 -0.3711 -0.0041 -0.1042 0.4721 0.2396 0.0989 0.0932 4 FE1 1s 3.2817 -0.6277 -0.4052 0.4472 -0.3087 -0.1183 -0.1492 -1.0714 -1.1154 0.4497 5 FE1 1s -4.1181 0.7161 -1.1572 1.0402 -2.3725 2.6683 5.6679 15.1279 -0.2911 1.2508 6 FE1 1s 0.1461 -0.0509 -0.0203 0.0575 -0.1529 0.1908 0.1048 0.8312 -0.7099 -0.6084 7 FE1 2px -0.0009 -0.0016 -0.0023 -0.0080 0.0062 0.0018 0.0024 0.0030 0.0011 -0.0026 8 FE1 2px 0.0149 0.0191 0.0623 0.1784 -0.0417 -0.0106 -0.0195 -0.0089 -0.0062 0.0007 9 FE1 2px -0.0275 -0.0382 -0.1566 -0.4261 0.0870 0.0370 0.0584 0.0160 0.0186 -0.0035 10 FE1 2px 0.2542 0.6856 0.8493 2.3481 -0.4080 0.0679 -0.4046 -0.1226 -0.1745 -0.1408 11 FE1 2px 0.0381 0.1172 0.2524 0.5659 -0.0132 0.5140 -0.0059 -0.1463 -0.0663 0.0277 12 FE1 2pz 0.0022 -0.0012 -0.0022 0.0009 -0.0048 0.0027 0.0056 0.0150 -0.0358 0.0567 13 FE1 2pz -0.0808 0.0446 0.1076 -0.0396 0.0384 -0.0278 -0.0089 -0.0707 0.0965 -0.0340 14 FE1 2pz 0.2353 -0.1211 -0.3017 0.1162 -0.0870 0.0763 -0.0142 0.1858 -0.2745 0.1198 15 FE1 2pz -2.5184 0.8986 1.5677 -0.6453 0.6766 -0.3543 0.0756 -1.1755 3.2897 -0.4545 16 FE1 2pz 0.4133 0.0041 0.5210 -0.3410 0.5452 -0.7561 -0.6529 -3.7918 1.0043 1.2212 17 FE1 3d0 0.0124 -0.0013 -0.0094 0.0046 0.0026 0.0150 -0.0729 0.0027 -0.0302 -0.0044 18 FE1 3d0 -0.0024 -0.0012 0.0802 -0.0127 -0.0389 -0.0856 0.4449 0.0251 0.1149 -0.0037 19 FE1 3d0 1.5416 -0.5015 -0.9861 0.0390 0.0143 0.6294 -3.6185 -0.3199 -3.3307 0.3130 20 FE1 3d1+ -0.0015 -0.0002 0.0031 -0.0083 -0.0366 -0.0247 -0.0072 -0.0062 0.0056 0.0014 21 FE1 3d1+ 0.0257 -0.0159 -0.0378 -0.0411 0.2305 0.1010 0.0163 0.0427 -0.0284 -0.0283 22 FE1 3d1+ -0.3515 -0.5790 -0.8877 -1.8576 -2.0203 0.0916 0.3168 -0.4656 0.2968 -0.1594 23 FE1 3d2+ 0.0108 0.0035 -0.0252 -0.0326 -0.0665 -0.0263 -0.0088 -0.0055 0.0065 -0.0032 24 FE1 3d2+ -0.0414 -0.0052 0.1388 0.2066 0.3759 0.1609 0.0704 0.0276 -0.0382 0.0379 25 FE1 3d2+ -0.1807 0.0402 -0.0634 0.1557 -2.6199 -1.1688 -0.7063 -0.2398 0.2284 -0.2862 26 FE1 4f0 0.0413 -0.0197 -0.0613 0.0263 0.0020 -0.0059 0.0150 -0.0194 0.0111 0.0141 27 FE1 4f1+ 0.0015 0.0047 0.0191 0.0436 0.0099 -0.0085 -0.0119 0.0048 -0.0035 -0.0069 28 FE1 4f2+ 0.0100 0.0058 -0.0353 -0.0763 0.0043 0.0161 0.0178 -0.0035 0.0040 0.0011 29 FE1 4f3+ 0.0610 -0.0300 -0.0793 0.0311 -0.0040 0.0112 -0.0189 0.0177 -0.0186 0.0015 30 FE2 1s -0.0194 0.0009 -0.0537 0.0212 -0.0059 0.0154 0.0006 0.0463 0.0205 0.0077 31 FE2 1s -0.1222 0.0066 -0.3394 0.1357 -0.0470 0.1106 0.0190 0.4110 0.1868 -0.0141 32 FE2 1s 0.2216 -0.0114 0.5978 -0.2409 0.0453 -0.1742 0.0187 -0.6178 -0.3604 0.0006 33 FE2 1s -0.4515 0.3561 0.5991 -0.0265 -0.3933 -0.1273 2.0602 1.1429 1.5502 0.2911 34 FE2 1s 3.2448 -0.8669 -0.1712 -0.7111 2.7288 -2.4995 -6.6513 -15.4798 -0.1564 0.1185 35 FE2 1s -0.1594 0.0619 0.0504 -0.0631 0.1619 -0.1918 -0.1142 -0.7012 0.8007 -0.1026 36 FE2 2px 0.0039 0.0086 -0.0009 0.0028 -0.0046 0.0072 -0.0008 -0.0028 -0.0010 -0.0016 37 FE2 2px -0.0811 -0.2006 0.0133 -0.0468 0.0451 -0.0341 0.0094 0.0108 0.0027 -0.0001 38 FE2 2px 0.1639 0.4382 -0.0300 0.1009 -0.1046 0.0723 -0.0215 -0.0274 -0.0079 -0.0032 39 FE2 2px -0.6272 -1.7888 -0.1022 -0.9424 0.5682 -0.0930 0.3006 0.1271 0.0855 0.0277 40 FE2 2px -0.2976 -0.5014 0.0492 -0.1130 0.4679 0.2239 0.1835 0.0356 -0.0223 0.0342 41 FE2 2pz 0.0000 -0.0002 0.0024 -0.0004 -0.0044 0.0028 0.0108 0.0331 -0.0247 -0.0600 42 FE2 2pz -0.0311 -0.0070 -0.1142 0.0344 0.0423 -0.0074 -0.0850 -0.1130 0.0693 0.0394 43 FE2 2pz 0.0805 0.0195 0.3112 -0.1006 -0.1021 0.0050 0.2275 0.2627 -0.2021 -0.1489 44 FE2 2pz -1.1965 0.2674 -0.6778 0.2597 0.6419 -0.2940 -0.4048 -1.9479 2.5150 0.9266 45 FE2 2pz 0.2725 -0.0677 -0.2824 -0.0833 0.7840 -0.5706 -1.7740 -3.3917 1.3820 -1.0176 46 FE2 3d0 0.0239 -0.0108 -0.0181 0.0060 -0.0079 0.0196 -0.0161 0.0350 0.0460 0.0158 47 FE2 3d0 -0.2112 0.0886 0.1256 -0.0470 0.0574 -0.1233 0.1030 -0.2306 -0.2088 -0.0888 48 FE2 3d0 -0.3349 -0.1011 -0.7905 0.3931 -0.0251 0.8976 -0.4788 1.7992 4.0537 0.9131 49 FE2 3d1+ -0.0175 -0.0275 0.0070 0.0055 -0.0145 0.0280 0.0050 -0.0082 0.0043 -0.0035 50 FE2 3d1+ 0.0967 0.1320 -0.0491 -0.0608 0.0980 -0.1159 -0.0084 0.0365 -0.0212 0.0230 51 FE2 3d1+ -0.6988 -1.9048 0.0521 -0.4437 -0.8532 1.1058 0.3476 -0.4451 0.0820 -0.1034 52 FE2 3d2+ 0.0040 0.0180 -0.0112 -0.0216 0.0222 -0.0712 -0.0140 0.0258 0.0044 0.0044 53 FE2 3d2+ -0.0189 -0.0866 0.0495 0.0986 -0.1215 0.4054 0.0845 -0.1457 -0.0234 -0.0213 54 FE2 3d2+ 0.1549 0.0104 -0.1791 -0.5692 1.2342 -2.3072 -0.4356 0.8479 0.0744 0.1613 55 FE2 4f0 -0.0214 0.0103 0.0409 -0.0166 0.0015 0.0004 0.0005 0.0044 0.0318 -0.0065 56 FE2 4f1+ -0.0055 -0.0304 0.0008 -0.0085 -0.0021 -0.0038 0.0006 -0.0004 0.0022 -0.0016 57 FE2 4f2+ -0.0098 -0.0467 0.0080 0.0015 0.0105 0.0004 0.0006 0.0023 -0.0008 0.0024 58 FE2 4f3+ -0.0090 -0.0065 -0.0571 0.0209 0.0100 0.0074 -0.0307 -0.0042 0.0120 0.0040 59 H1 1s -0.1566 0.0174 0.1565 -0.0328 -0.1202 -0.4129 0.1291 -0.0253 -0.0098 -0.0631 60 H1 1s -0.4258 -0.2614 0.1238 0.1455 0.3317 0.2611 0.0533 -0.0321 -0.0526 -0.2226 61 H23 1s -0.3673 0.2062 0.3194 -0.1045 0.1317 0.1033 0.6144 -0.2192 -0.1195 0.0768 62 H23 1s -0.2858 0.2298 -0.2351 -0.2693 -0.0332 -0.2644 -0.2361 0.0789 0.1185 -1.1883 63 O1 1s 0.1142 0.7138 0.3988 -0.9370 -0.1038 0.4610 0.1473 -0.0630 0.0208 0.1207 64 O1 1s 0.1641 1.7014 0.8379 -2.2725 -0.2516 0.9442 0.5762 -0.2326 0.0541 0.2343 65 O1 2px -0.1078 0.0160 0.1612 -0.0650 -0.0221 -0.1000 0.0813 -0.0125 0.0108 -0.0386 66 O1 2px 0.6290 -0.2301 -0.8496 0.5477 0.1139 0.4913 -0.5124 0.0838 -0.0586 0.2490 67 O1 2px 0.7665 0.3371 -0.0525 -0.3628 -0.2771 0.2674 0.0287 -0.0077 0.1350 0.5927 68 O1 2pz 0.1208 0.0443 0.0827 0.1144 -0.0196 -0.0603 -0.0068 -0.0302 -0.0537 -0.0233 69 O1 2pz -0.5919 -0.2559 -0.3137 -0.6351 0.1420 0.2274 0.0603 0.1477 0.2532 0.1066 70 O1 2pz 1.4152 -0.5455 0.2724 -0.4030 2.2904 -1.5035 -1.5522 -2.3390 -2.6488 -0.2915 71 O1 3d0 0.0013 -0.0072 -0.0926 0.0408 0.0390 0.0557 -0.0087 0.0168 -0.0067 -0.0040 72 O1 3d1+ 0.1097 0.0446 0.0206 0.1014 -0.0410 0.0305 -0.0161 0.0357 -0.0433 -0.0006 73 O1 3d2+ -0.0137 -0.0093 0.0142 0.0210 0.0558 0.1006 -0.0076 0.0221 0.0071 -0.0249 74 O23 1s -0.2806 -0.2909 1.9463 -0.0260 -0.1396 -0.3633 -0.3605 0.1764 0.0101 0.2589 75 O23 1s -0.9178 -0.6320 4.5216 0.1002 -0.2366 -0.9929 -0.4423 0.2493 -0.0343 0.6088 76 O23 2px 0.1462 -0.0953 -0.1216 0.1151 0.0108 -0.0826 -0.1428 0.0617 -0.0035 0.0542 77 O23 2px -0.7326 0.5100 0.7738 -0.6067 -0.1384 0.0266 0.6907 -0.2513 0.0344 -0.3332 78 O23 2px 0.1589 1.0161 -0.9655 -1.2526 -1.1453 -2.9396 -0.7215 0.4964 0.2577 -0.8913 79 O23 2py 0.1083 -0.0648 -0.2908 0.0872 -0.0266 0.0611 -0.1697 0.0239 0.0082 0.0257 80 O23 2py -0.8962 0.3297 1.8101 -0.3390 0.2350 -0.2236 1.0197 -0.1966 -0.0342 -0.2892 81 O23 2py -1.0568 -0.0557 -0.1514 0.4317 0.9717 1.6732 0.7165 -0.4384 -0.2372 -1.7385 82 O23 2pz 0.3651 -0.1800 0.0054 -0.1514 -0.0193 0.0156 0.0600 -0.1083 -0.0968 -0.0474 83 O23 2pz -1.4208 0.8331 0.1339 0.6727 0.0401 -0.0746 -0.2858 0.4390 0.4415 0.2069 84 O23 2pz 3.8515 -0.8355 0.0643 -0.4235 -1.4109 -0.0871 -3.2338 -6.8613 -5.1535 -1.3068 85 O23 3d2- 0.0095 0.1146 -0.0891 -0.1579 -0.0825 -0.1088 -0.0605 0.0560 0.0489 -0.0546 86 O23 3d1- -0.0740 0.1433 0.0461 0.0841 0.0986 -0.0699 -0.0051 -0.0589 0.0637 0.0143 87 O23 3d0 -0.0510 -0.0424 -0.1977 0.0619 -0.0126 -0.0327 -0.0394 0.0389 -0.0014 -0.0183 88 O23 3d1+ -0.1036 -0.0558 0.0081 -0.0237 -0.1589 0.0843 0.0042 -0.1103 0.0508 -0.0141 89 O23 3d2+ 0.0763 0.1846 -0.1238 -0.2129 -0.0547 -0.0686 0.0312 -0.0170 0.0026 0.0253 90 N12 1s -0.0289 -0.0218 -0.0607 -0.0240 -0.0192 0.0494 0.0530 0.1296 -0.1582 0.7137 91 N12 2px -0.0349 0.0401 -0.1197 -0.6140 0.4146 0.3210 0.0182 0.0400 -0.0335 0.0006 92 N12 2px 0.3964 0.1004 -0.0113 -0.0676 1.1142 0.5321 -0.4338 -0.1447 -0.3331 0.0796 93 N12 2py -0.3882 0.0459 0.1997 -0.0003 -0.3249 0.0108 -0.2808 0.0292 -0.0358 0.0978 94 N12 2py -0.0176 -0.1029 -0.0226 0.0523 -0.9190 -0.2505 -1.1954 -0.5288 -0.2641 -0.2420 95 N12 2pz 0.3475 -0.0564 -0.1496 0.3061 0.0787 -0.1594 0.5105 0.0329 0.1441 0.2335 96 N12 2pz 0.4516 0.0248 0.2280 0.5837 0.5252 -0.4929 0.7896 -0.4323 0.4985 -0.7723 97 N3 1s -0.0078 0.0160 0.0068 0.0520 0.0091 -0.0215 -0.0083 0.0641 -0.0751 0.3259 98 N3 2px 0.0030 -0.0683 -0.2023 0.0507 -0.2687 0.0339 0.2222 0.0142 -0.0549 0.1994 99 N3 2px -0.1774 -0.0097 -0.0193 0.1290 -0.4656 -0.0989 0.4291 0.1697 0.2112 -0.3410 100 N3 2pz -0.0266 -0.0075 -0.0413 0.0834 -0.0962 -0.0456 0.0630 0.0847 -0.0286 0.2181 101 N3 2pz 0.0008 -0.1501 -0.1722 -0.3654 -0.4188 0.0622 0.5546 -0.5062 0.3824 -0.5964 102 N45 1s 0.0244 0.0269 -0.0350 0.0268 0.0418 0.0030 -0.0913 -0.2305 0.0599 0.3625 103 N45 2px 0.1668 0.4968 0.1270 0.1441 -0.2319 0.3571 0.0207 -0.0884 0.0822 -0.0090 104 N45 2px -0.1035 -0.0904 0.0821 0.2134 -0.5580 1.0095 0.2339 0.3005 0.4027 0.0273 105 N45 2py 0.3179 -0.0772 0.1986 -0.0975 0.1497 -0.1245 -0.0559 0.1590 0.0531 0.1027 106 N45 2py 0.2707 -0.0147 -0.0880 -0.1276 0.3863 -0.5640 -0.0624 1.2178 0.7933 0.0266 107 N45 2pz 0.3466 0.1713 0.2775 -0.0106 0.0039 0.0466 -0.0053 0.3665 0.2886 -0.0069 108 N45 2pz 0.8075 0.2908 0.0316 0.0966 0.3009 0.0623 -0.5276 -0.1431 0.5967 0.5230 109 N6 1s -0.0134 -0.0402 -0.0189 -0.0133 0.0204 -0.0319 -0.0395 -0.1193 0.0191 0.2177 110 N6 2px -0.1177 0.3064 -0.1163 0.1134 0.1060 -0.0181 0.0288 -0.0113 -0.0718 -0.0188 111 N6 2px -0.0875 0.0426 0.0149 -0.0914 0.3052 -0.4779 -0.1080 -0.4085 -0.3898 -0.0216 112 N6 2pz 0.1373 -0.2955 0.1168 -0.1185 -0.1463 0.1121 0.0079 0.0905 0.1694 -0.0508 113 N6 2pz 0.2113 -0.6510 0.0279 -0.1220 -0.3070 0.3011 -0.2143 -0.1751 0.3274 0.2810 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 0.0005 -0.0008 0.0080 -0.0106 -0.0033 0.0070 -0.0017 0.0039 0.0128 2 FE1 1s 0.0321 -0.0198 -0.0159 -0.1345 0.0086 -0.0073 -0.0378 0.0205 -0.0269 -0.0479 3 FE1 1s -0.0603 0.0378 0.0319 0.2570 -0.0096 0.0273 0.0966 -0.0506 0.0624 0.1213 4 FE1 1s 0.1233 -0.0327 -0.0875 -0.2035 -0.6629 -0.5034 -0.7123 0.2583 -0.4980 -0.5008 5 FE1 1s -1.1067 0.1525 0.5100 5.7730 0.9027 -1.3283 -0.5946 0.7513 4.3674 1.9285 6 FE1 1s 0.0448 -0.1177 -0.0303 -0.1074 0.5383 0.0460 -0.0905 0.1464 0.1414 -0.0915 7 FE1 2px -0.0239 0.0141 -0.0198 -0.0084 0.0102 -0.0458 0.0154 0.0356 -0.0127 0.0893 8 FE1 2px -0.0011 -0.0037 0.0115 0.0014 -0.0015 -0.0017 0.0021 0.0040 -0.0013 0.0230 9 FE1 2px -0.0181 0.0186 -0.0570 -0.0142 0.0179 -0.0533 0.0228 0.0389 -0.0180 0.0568 10 FE1 2px -0.1947 -0.1538 0.6588 0.0826 -0.1222 0.0078 -0.1374 -0.2641 0.1481 -0.3079 11 FE1 2px 0.5642 -0.1261 -0.2897 0.0588 0.0122 0.2538 -0.0101 -0.0344 -0.1512 -0.0668 12 FE1 2pz -0.0083 0.0008 -0.0028 0.0351 -0.0515 -0.0254 0.0001 0.0123 0.0505 0.0078 13 FE1 2pz 0.0039 0.0060 -0.0006 0.0066 -0.0008 0.0071 0.0136 0.0000 0.0141 0.0053 14 FE1 2pz -0.0192 -0.0169 0.0010 0.0170 -0.0558 -0.0541 -0.0482 0.0166 0.0237 -0.0056 15 FE1 2pz 0.2198 0.2528 -0.1068 -0.2241 0.5980 0.5349 0.5951 -0.0674 0.2270 -0.0560 16 FE1 2pz -0.0685 0.2910 -0.0199 -0.2564 -1.1163 0.1904 0.6347 -0.4634 -0.4124 0.1584 17 FE1 3d0 0.0002 0.0009 0.0027 0.0092 -0.0043 0.0022 -0.0015 -0.0026 -0.0057 -0.0002 18 FE1 3d0 -0.0042 0.0012 -0.0133 -0.0343 0.0238 -0.0381 -0.0243 0.0283 0.0552 -0.0119 19 FE1 3d0 0.1546 -0.4307 0.0534 -0.4603 -0.4068 1.0069 0.9832 -0.6059 -1.7211 0.2433 20 FE1 3d1+ 0.0212 -0.0065 -0.0078 -0.0001 0.0020 -0.0022 0.0049 -0.0026 -0.0007 -0.0053 21 FE1 3d1+ -0.1517 0.0352 0.0401 0.0004 -0.0130 0.0012 -0.0563 0.0507 0.0082 0.0672 22 FE1 3d1+ 0.2890 -0.3562 -0.3779 -0.0855 0.2186 -0.4691 0.0153 -0.9725 -0.0619 0.5813 23 FE1 3d2+ -0.0156 0.0112 0.0002 -0.0064 0.0036 -0.0067 -0.0010 0.0017 -0.0003 0.0081 24 FE1 3d2+ 0.1119 -0.0502 -0.0090 0.0338 -0.0191 0.0428 0.0426 0.0193 -0.0055 -0.0844 25 FE1 3d2+ -0.3241 -0.0332 0.2913 -0.0690 0.0695 0.1805 -0.6174 -1.3878 0.1523 0.2912 26 FE1 4f0 -0.0024 0.0014 -0.0004 0.0042 -0.0077 -0.0093 -0.0061 0.0022 0.0054 0.0017 27 FE1 4f1+ -0.0145 -0.0108 0.0167 0.0045 -0.0027 0.0019 -0.0054 -0.0106 0.0007 0.0071 28 FE1 4f2+ 0.0014 -0.0076 -0.0074 0.0004 0.0019 -0.0051 0.0089 -0.0028 -0.0024 -0.0011 29 FE1 4f3+ -0.0007 -0.0034 0.0010 0.0001 0.0005 0.0008 0.0014 -0.0026 -0.0045 0.0025 30 FE2 1s -0.0016 0.0016 -0.0003 0.0011 -0.0177 -0.0034 0.0034 -0.0038 -0.0002 -0.0007 31 FE2 1s -0.0003 0.0028 0.0125 0.0897 0.0458 -0.0182 -0.0376 0.0156 0.0153 0.0035 32 FE2 1s 0.0023 -0.0081 -0.0248 -0.1788 -0.0826 0.0446 0.0871 -0.0350 -0.0254 -0.0039 33 FE2 1s -0.1404 0.1821 0.0447 0.8890 -0.1146 -0.8770 -0.9626 0.4408 0.9862 -0.0202 34 FE2 1s 0.7725 0.0167 -0.4271 -4.8134 -2.6154 1.0292 0.9499 -1.0496 -3.7812 -1.1641 35 FE2 1s 0.0908 0.0707 0.0102 -0.2889 -0.0142 0.1490 0.0744 -0.1125 -0.3908 -0.1178 36 FE2 2px -0.0189 0.0239 -0.0041 -0.0110 0.0090 -0.0274 0.0193 -0.0092 0.0043 -0.0514 37 FE2 2px 0.0014 -0.0110 -0.0077 0.0022 0.0003 -0.0026 0.0046 -0.0008 0.0021 -0.0147 38 FE2 2px -0.0238 0.0488 0.0238 -0.0177 0.0096 -0.0284 0.0137 -0.0108 -0.0015 -0.0303 39 FE2 2px 0.0041 -0.3394 -0.3039 0.1040 -0.0151 -0.0752 0.1949 0.0751 -0.0196 0.1478 40 FE2 2px 0.0993 0.1845 0.3258 -0.0531 0.0376 -0.1172 0.0155 0.1708 0.1090 -0.0377 41 FE2 2pz 0.0059 -0.0060 -0.0014 -0.0252 0.0646 0.0159 -0.0033 0.0173 0.0350 -0.0150 42 FE2 2pz -0.0011 0.0025 0.0014 0.0073 0.0066 -0.0041 -0.0090 0.0039 -0.0006 -0.0080 43 FE2 2pz 0.0075 -0.0129 -0.0060 -0.0470 0.0583 0.0310 0.0248 0.0107 0.0531 0.0044 44 FE2 2pz -0.0609 0.2487 -0.0098 0.3376 -0.4891 -0.4227 -0.2883 0.0229 0.2337 -0.0003 45 FE2 2pz 0.4085 0.0325 -0.0624 -1.4238 0.0977 0.2444 -0.2932 -0.1030 -1.5172 -0.7408 46 FE2 3d0 0.0004 0.0003 -0.0009 -0.0047 -0.0099 -0.0035 -0.0001 0.0006 0.0084 0.0011 47 FE2 3d0 0.0025 0.0020 0.0038 0.0176 0.0429 0.0193 -0.0025 -0.0049 -0.0876 -0.0207 48 FE2 3d0 -0.1606 0.2615 -0.0162 0.6439 0.1633 -0.1358 0.2889 0.1302 2.5672 0.6847 49 FE2 3d1+ -0.0150 -0.0039 -0.0155 0.0002 0.0011 0.0004 -0.0012 -0.0049 0.0019 -0.0005 50 FE2 3d1+ 0.0932 0.0038 0.0875 0.0046 -0.0114 0.0040 0.0176 0.0584 -0.0110 -0.0080 51 FE2 3d1+ -0.0214 0.1948 -0.6951 -0.1882 0.2592 -0.4790 0.0355 -0.8093 -0.1140 0.5456 52 FE2 3d2+ -0.0120 0.0067 -0.0118 0.0019 -0.0013 0.0014 0.0013 0.0010 0.0028 -0.0049 53 FE2 3d2+ 0.0746 -0.0282 0.0632 -0.0164 0.0125 -0.0308 0.0089 -0.0172 -0.0210 0.0353 54 FE2 3d2+ -0.2492 -0.3062 -0.1227 0.3161 -0.3116 0.8424 -0.3152 0.8962 0.2187 -0.3670 55 FE2 4f0 0.0011 0.0015 0.0011 0.0011 0.0036 0.0014 0.0003 0.0000 0.0012 0.0003 56 FE2 4f1+ -0.0057 -0.0144 -0.0037 0.0047 -0.0020 0.0054 0.0019 0.0051 0.0007 -0.0047 57 FE2 4f2+ 0.0060 0.0094 -0.0108 -0.0019 0.0023 -0.0017 -0.0024 -0.0064 -0.0003 0.0009 58 FE2 4f3+ 0.0002 -0.0005 -0.0004 -0.0033 0.0021 0.0039 0.0052 -0.0004 0.0085 0.0025 59 H1 1s -0.4348 -0.0482 0.0352 0.0851 -0.1037 -0.3145 0.1140 0.0693 0.0063 -0.0448 60 H1 1s 1.8232 0.2555 -0.2099 -0.4567 0.5719 1.6728 -0.7397 -0.3372 -0.1361 0.2842 61 H23 1s 0.3826 0.0885 -0.0137 0.1545 -0.2526 -0.0120 -0.4558 0.0127 0.0977 0.0712 62 H23 1s -1.5343 -0.3550 0.0809 -0.8795 1.3759 -0.0499 2.3904 -0.0409 -0.7811 -0.5698 63 O1 1s -0.0021 -0.0052 -0.0113 -0.0053 0.0181 -0.1060 0.2833 0.0273 0.0486 0.0887 64 O1 1s -0.2355 -0.0684 -0.0049 0.0402 -0.0065 -0.5727 0.8766 0.1696 0.0680 0.2091 65 O1 2px -0.0337 -0.0035 -0.0053 -0.0038 0.0078 0.0177 0.0049 -0.0057 0.0038 0.0112 66 O1 2px 0.0421 -0.0308 0.0515 0.0601 -0.1151 -0.2070 0.0201 0.0467 -0.0027 -0.1025 67 O1 2px -2.0081 -0.3074 0.1974 0.5239 -0.6394 -1.8342 1.1507 0.3181 0.2742 -0.0942 68 O1 2pz -0.0121 0.0032 0.0180 -0.0203 0.0008 -0.0057 -0.0014 -0.0244 0.0137 -0.0284 69 O1 2pz 0.0457 -0.0207 -0.1203 0.1411 0.0060 0.0381 0.0383 0.1538 -0.1517 0.2407 70 O1 2pz 0.0327 -0.2180 -0.0995 -1.2172 -0.4823 0.5574 0.4247 0.2286 -1.1957 -1.3612 71 O1 3d0 -0.0176 0.0312 -0.0161 -0.0163 0.0120 -0.0301 0.0189 0.0163 -0.0049 -0.0010 72 O1 3d1+ 0.0140 -0.0085 -0.0011 0.0024 -0.0010 0.0114 -0.0050 0.0073 0.0030 -0.0046 73 O1 3d2+ -0.0022 0.0193 -0.0071 -0.0138 0.0223 0.0090 0.0030 0.0022 -0.0027 0.0024 74 O23 1s -0.0176 0.0115 0.0052 0.0922 -0.0836 0.3482 0.0977 -0.1415 0.2485 0.1330 75 O23 1s 0.1517 0.1054 0.0096 0.3598 -0.4003 0.9275 -0.1960 -0.3983 0.6900 0.3801 76 O23 2px 0.0216 0.0280 -0.0162 0.0052 -0.0117 0.0067 -0.0221 0.0049 0.0029 -0.0034 77 O23 2px -0.1211 -0.1878 0.1005 -0.0298 0.1242 0.0253 0.2032 -0.0625 -0.0405 -0.0179 78 O23 2px -1.3018 -0.0886 -0.0201 -0.4958 0.6478 0.1263 0.7372 -0.1599 -0.3596 -0.4745 79 O23 2py -0.0559 -0.0345 0.0103 0.0076 -0.0110 -0.0214 -0.0343 -0.0001 -0.0069 0.0021 80 O23 2py 0.1664 0.1514 -0.0428 -0.0993 0.1912 0.1233 0.3552 0.0051 -0.0275 -0.0776 81 O23 2py -1.0996 -0.4160 0.0964 -0.9928 1.4271 -0.6090 2.0936 0.2539 -1.2053 -0.7223 82 O23 2pz 0.0165 -0.0106 -0.0258 -0.0480 0.0055 -0.0061 -0.0115 0.0311 0.0081 0.0224 83 O23 2pz -0.0733 0.0586 0.1826 0.3185 -0.0183 0.0694 0.0833 -0.2459 -0.1315 -0.1566 84 O23 2pz 0.7087 -0.5292 -0.2210 -3.0180 -0.5048 0.6449 0.1526 -0.8920 -3.1662 0.1291 85 O23 3d2- -0.0032 -0.0373 0.0103 -0.0121 0.0370 0.0185 0.0188 -0.0059 -0.0064 -0.0062 86 O23 3d1- 0.0165 -0.0083 -0.0012 0.0097 -0.0143 0.0338 0.0083 0.0301 -0.0122 -0.0177 87 O23 3d0 0.0207 -0.0394 0.0157 0.0013 0.0000 0.0266 -0.0282 -0.0117 0.0079 -0.0002 88 O23 3d1+ 0.0057 0.0163 -0.0028 -0.0205 0.0135 -0.0261 -0.0077 -0.0552 -0.0062 0.0271 89 O23 3d2+ -0.0297 -0.0192 0.0031 0.0136 -0.0234 -0.0171 -0.0019 0.0005 0.0056 0.0092 90 N12 1s -0.6164 0.0985 0.3209 -0.8168 0.1713 0.2045 -0.5025 0.0987 -0.0223 -0.0972 91 N12 2px -0.0679 -0.1769 0.1249 0.0487 -0.0442 0.0336 -0.1641 -0.4723 0.2118 -0.4470 92 N12 2px 0.1507 0.3466 -0.1635 -0.2521 0.0251 0.1817 0.4365 1.3626 -0.6858 0.9304 93 N12 2py 0.0356 0.2565 -0.1188 -0.1821 0.0414 -0.1245 -0.1450 0.4703 0.0703 -0.0919 94 N12 2py -0.1787 -0.4981 0.3110 -0.0437 -0.0077 0.4516 0.3519 -1.4548 -0.4802 0.2237 95 N12 2pz -0.1444 -0.1886 0.1387 -0.0452 0.0736 0.2581 0.2415 -0.2727 -0.2403 0.3953 96 N12 2pz 0.1237 0.4190 -0.1793 -0.3610 0.0910 -0.7134 -0.9725 0.9614 0.7785 -1.2640 97 N3 1s 0.4060 -0.6555 -0.2649 -0.2412 0.1088 -0.4440 0.0270 -0.0380 0.0179 -0.0048 98 N3 2px 0.1530 0.1657 -0.1077 0.0402 -0.0320 0.2330 0.2532 0.0417 -0.0690 -0.2778 99 N3 2px -0.4150 -0.1993 0.3048 0.0805 0.0444 -0.6270 -0.7224 -0.1838 0.3926 0.6499 100 N3 2pz 0.1125 -0.0381 -0.0936 -0.0030 -0.0029 0.0480 0.1650 0.0208 -0.0179 -0.1142 101 N3 2pz 0.0545 -0.0837 -0.0201 -0.2643 0.2061 -0.3689 -0.5515 -0.0892 0.1037 0.1781 102 N45 1s -0.4064 0.0145 -0.6444 0.7042 0.7843 0.0435 -0.3839 -0.0501 -0.1082 0.0053 103 N45 2px -0.0726 -0.3596 0.1222 0.1855 -0.0960 0.2556 -0.1711 0.3635 -0.1737 0.1489 104 N45 2px 0.1111 0.6626 -0.4066 -0.2540 0.3911 -0.7007 0.3583 -1.0879 0.6101 -0.1151 105 N45 2py 0.0661 0.3591 -0.1574 0.0115 0.1390 -0.2623 -0.1102 -0.2702 -0.3065 -0.0122 106 N45 2py -0.2597 -0.6199 0.1994 0.3412 -0.1484 0.6746 0.1431 0.8858 1.1920 0.0486 107 N45 2pz 0.1445 0.2142 0.0757 -0.0469 -0.2274 -0.2207 -0.1993 -0.0814 -0.5221 0.0522 108 N45 2pz -0.2217 -0.2683 0.0234 0.0184 0.1055 0.4982 0.6648 0.2722 1.8988 0.0575 109 N6 1s 0.3109 0.0244 0.7618 0.2882 0.3861 -0.1908 0.0503 0.1512 -0.0318 -0.0569 110 N6 2px 0.0155 0.1241 -0.1160 -0.1027 -0.0079 0.0129 0.0280 -0.0555 0.1269 0.1965 111 N6 2px -0.0890 -0.2621 0.0077 0.0753 -0.1325 0.0966 -0.0950 0.1169 -0.5439 -0.5068 112 N6 2pz -0.1059 -0.2037 -0.0407 0.0793 -0.1676 0.0303 -0.0951 0.0720 -0.2153 -0.2587 113 N6 2pz 0.0848 0.3348 -0.1561 -0.2023 0.2112 -0.0987 0.3319 -0.3261 0.8139 0.7762 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0016 -0.0524 -0.0078 0.0018 -0.0081 -0.0139 0.0027 0.0162 -0.1604 1.0275 2 FE1 1s -0.0074 0.0579 -0.0062 -0.0074 -0.0400 -0.0054 0.0160 0.0134 -0.1515 1.0521 3 FE1 1s 0.0155 -0.1891 0.0018 0.0176 0.0708 -0.0068 -0.0213 -0.0049 0.0861 -0.6604 4 FE1 1s 0.1578 1.6683 0.0084 -0.0996 -0.2760 0.0564 -0.0036 -0.1025 0.2771 0.6370 5 FE1 1s 0.6737 -0.3125 0.9249 0.1741 -0.9929 -0.1085 -0.7677 0.8187 -8.4267 0.1813 6 FE1 1s -0.0412 0.0891 0.1679 0.0323 -0.0641 0.0265 -0.1752 0.0480 -0.6489 0.1157 7 FE1 2px 0.0141 -0.0264 -0.3981 0.1131 -0.1166 1.1038 -0.3148 0.2096 0.0266 0.0021 8 FE1 2px -0.0013 -0.0116 -0.2668 0.0766 -0.0796 0.7610 -0.2179 0.1578 0.0208 0.0016 9 FE1 2px 0.0254 -0.0022 0.1511 -0.0427 0.0459 -0.4548 0.1316 -0.1242 -0.0159 -0.0011 10 FE1 2px -0.2211 -0.1071 0.6184 -0.0531 -0.0232 0.5509 -0.2300 0.3288 0.0938 -0.0021 11 FE1 2px 0.1076 0.4568 -1.1446 0.7362 0.0429 -0.8587 0.3309 3.2225 0.0625 -0.0387 12 FE1 2pz 0.0030 0.0174 -0.0449 0.2543 1.1415 -0.0301 -0.4098 -0.0577 0.0763 -0.0053 13 FE1 2pz 0.0005 0.0013 -0.0307 0.1750 0.7889 -0.0213 -0.2876 -0.0427 0.0599 -0.0111 14 FE1 2pz 0.0031 0.0225 0.0185 -0.1055 -0.4822 0.0124 0.1776 0.0313 -0.0518 0.0259 15 FE1 2pz -0.1575 -0.4138 0.0045 0.1585 0.7357 0.0816 0.0154 -0.0562 0.1879 -0.1297 16 FE1 2pz -0.1026 -1.1489 -0.4822 -0.1116 0.1046 -0.1155 0.4588 -0.1717 3.7427 -0.2379 17 FE1 3d0 0.0014 0.0035 0.0012 0.0007 0.0038 0.0013 0.0003 -0.0010 0.0003 0.0002 18 FE1 3d0 -0.0182 -0.0536 -0.0095 -0.0046 -0.0291 -0.0195 -0.0319 0.0117 -0.0105 -0.0175 19 FE1 3d0 0.3924 1.2568 0.0240 -0.1080 -0.2222 0.1173 0.1279 -0.2493 0.2862 0.0958 20 FE1 3d1+ -0.0030 0.0042 -0.0035 -0.0024 0.0010 -0.0028 0.0012 0.0044 0.0003 0.0001 21 FE1 3d1+ 0.0470 -0.0472 0.0056 0.0191 -0.0073 0.0167 -0.0064 -0.0336 -0.0049 -0.0015 22 FE1 3d1+ -0.2574 0.0382 0.0627 -0.0300 0.0077 -0.0434 0.0173 -0.5593 -0.0226 0.0055 23 FE1 3d2+ -0.0022 -0.0024 -0.0008 -0.0010 0.0002 0.0012 -0.0003 -0.0039 -0.0010 0.0000 24 FE1 3d2+ 0.0107 0.0272 0.0111 -0.0044 -0.0003 -0.0062 0.0016 0.0150 0.0085 0.0007 25 FE1 3d2+ -0.4293 0.1076 -0.4346 0.1982 0.0361 -0.1377 0.0654 0.8400 -0.0534 -0.0104 26 FE1 4f0 0.0006 0.0014 -0.0002 0.0014 0.0052 0.0007 0.0041 0.0007 0.0016 0.0052 27 FE1 4f1+ 0.0017 -0.0023 0.0041 -0.0023 0.0004 0.0004 -0.0003 0.0000 -0.0003 -0.0002 28 FE1 4f2+ -0.0005 0.0032 0.0003 0.0025 -0.0003 -0.0017 0.0006 0.0023 0.0003 0.0000 29 FE1 4f3+ 0.0008 -0.0016 -0.0010 -0.0006 -0.0029 -0.0004 0.0016 0.0005 0.0018 0.0033 30 FE2 1s -0.0055 -0.0385 -0.0084 0.0022 0.0052 -0.0046 0.0094 0.0174 0.1405 1.3759 31 FE2 1s 0.0159 0.0358 0.0033 0.0056 0.0193 0.0119 0.0416 0.0120 0.1303 1.4141 32 FE2 1s -0.0375 -0.1157 -0.0167 -0.0101 -0.0402 -0.0297 -0.0684 -0.0003 -0.0709 -0.8837 33 FE2 1s 0.1632 0.9544 0.1283 0.0694 0.1759 0.0830 0.0643 0.0425 -0.4409 0.7376 34 FE2 1s -0.3420 0.4330 -0.9410 -0.1853 0.8428 0.1379 1.1656 -0.7126 8.6421 -0.6575 35 FE2 1s -0.0706 -0.1987 -0.1159 -0.0415 0.0921 -0.0069 0.0581 -0.1504 0.4817 -0.0588 36 FE2 2px 0.0752 -0.0116 -0.0736 1.1594 -0.2707 -0.1019 0.0290 -0.3388 0.0075 0.0010 37 FE2 2px 0.0194 -0.0029 -0.0556 0.7913 -0.1858 -0.0734 0.0215 -0.2524 0.0057 0.0009 38 FE2 2px 0.0528 -0.0091 0.0473 -0.4593 0.1098 0.0528 -0.0170 0.1880 -0.0038 -0.0009 39 FE2 2px -0.4741 0.0614 0.4930 0.2837 -0.1013 0.0120 -0.0426 -0.6201 0.0601 0.0090 40 FE2 2px 0.1515 -0.0383 -2.4029 -0.7765 0.0807 -0.3016 0.3138 -2.4221 -0.3536 0.0181 41 FE2 2pz -0.0143 -0.0120 0.0822 0.0981 0.3884 0.3787 1.1115 -0.0099 0.0640 0.0085 42 FE2 2pz -0.0055 0.0013 0.0555 0.0671 0.2670 0.2637 0.7767 -0.0076 0.0533 0.0182 43 FE2 2pz -0.0036 -0.0223 -0.0319 -0.0407 -0.1659 -0.1649 -0.4871 0.0073 -0.0530 -0.0409 44 FE2 2pz -0.0074 0.1503 0.0405 0.1195 0.5009 0.2149 0.5720 -0.0071 0.1839 0.1563 45 FE2 2pz -0.0740 0.7267 -0.3723 -0.1315 0.2641 -0.0223 0.1324 -0.4014 4.0294 -0.0719 46 FE2 3d0 0.0004 0.0022 -0.0008 -0.0005 -0.0024 -0.0018 -0.0037 0.0006 -0.0015 -0.0022 47 FE2 3d0 -0.0089 -0.0365 -0.0011 0.0086 0.0413 0.0073 0.0074 -0.0045 0.0057 -0.0036 48 FE2 3d0 0.1796 0.3246 0.1217 0.0507 0.0815 0.0360 0.1481 0.0747 -0.0357 0.1652 49 FE2 3d1+ 0.0040 -0.0006 0.0011 0.0008 -0.0003 0.0033 -0.0012 0.0012 0.0000 0.0001 50 FE2 3d1+ -0.0266 0.0026 0.0064 -0.0139 0.0027 -0.0185 0.0058 -0.0183 0.0012 0.0000 51 FE2 3d1+ -0.2604 0.1514 -0.5170 -0.0304 0.0121 -0.2020 0.1122 -0.5722 -0.0591 0.0050 52 FE2 3d2+ 0.0009 -0.0003 0.0028 0.0013 -0.0003 0.0001 -0.0001 0.0029 -0.0006 0.0000 53 FE2 3d2+ -0.0048 0.0065 -0.0071 -0.0107 0.0035 -0.0046 0.0020 -0.0115 0.0039 0.0002 54 FE2 3d2+ -0.1245 -0.1090 -0.5802 -0.0978 -0.0285 -0.0492 0.0628 -0.6491 -0.0973 0.0045 55 FE2 4f0 -0.0008 -0.0026 0.0001 0.0010 0.0043 0.0001 -0.0009 -0.0004 0.0021 -0.0031 56 FE2 4f1+ 0.0026 -0.0001 0.0028 0.0009 -0.0003 -0.0015 0.0002 -0.0015 0.0004 0.0000 57 FE2 4f2+ -0.0005 0.0010 0.0025 0.0025 -0.0003 -0.0016 0.0003 0.0023 0.0008 0.0000 58 FE2 4f3+ -0.0005 -0.0020 0.0002 0.0003 0.0008 0.0009 0.0030 0.0003 -0.0020 0.0027 59 H1 1s -0.1134 0.2546 0.0654 0.0172 -0.0209 0.0351 -0.0002 -0.0030 0.0104 0.0033 60 H1 1s 0.6715 -1.5835 -1.1054 0.0517 0.1106 -0.3174 0.0501 0.1781 -0.1350 -0.1541 61 H23 1s 0.2527 0.3750 -0.0222 -0.0293 -0.0187 -0.0020 0.0349 -0.0257 0.0066 0.0054 62 H23 1s -1.5647 -2.4901 0.8236 0.0261 0.1378 0.0676 -0.3556 0.0115 0.0473 -0.2861 63 O1 1s 0.1389 0.0525 0.2044 -0.0285 -0.0086 0.0410 -0.0361 -0.0404 0.0191 -0.0487 64 O1 1s 0.3224 0.3339 0.7435 -0.1106 0.0060 0.1029 -0.1344 -0.1546 0.0832 -0.1331 65 O1 2px 0.0106 -0.0261 -0.0138 0.0194 -0.0100 0.0164 -0.0028 0.0036 -0.0027 -0.0148 66 O1 2px -0.1161 0.3241 0.1436 -0.0648 -0.0061 0.0007 0.0577 -0.0239 0.0290 0.1485 67 O1 2px -0.6400 1.4474 2.9173 -0.0607 -0.2004 0.9081 -0.3212 -0.6269 0.3160 0.2156 68 O1 2pz 0.0095 0.0003 0.0099 0.0007 0.0053 0.0019 -0.0004 0.0076 -0.0012 -0.0033 69 O1 2pz -0.0494 -0.0002 -0.0301 0.0476 0.0051 -0.0486 0.0414 -0.0725 0.0375 0.0170 70 O1 2pz 0.2070 0.2808 -0.3929 -0.3677 0.0387 0.1654 0.1079 -1.6730 0.3991 -0.0443 71 O1 3d0 0.0087 0.0096 -0.0011 -0.0018 -0.0057 0.0017 0.0077 0.0048 -0.0011 0.0016 72 O1 3d1+ 0.0001 0.0043 0.0101 0.0024 -0.0009 -0.0091 -0.0056 0.0276 -0.0008 -0.0051 73 O1 3d2+ -0.0036 -0.0249 0.0013 0.0020 -0.0030 0.0059 -0.0055 0.0000 -0.0017 -0.0091 74 O23 1s -0.0369 0.1733 -0.1803 0.0160 -0.0231 -0.0376 0.0055 0.0031 -0.0151 -0.0991 75 O23 1s 0.0568 0.7590 -0.6604 0.0874 -0.0265 -0.0943 -0.0259 0.0247 -0.0205 -0.2746 76 O23 2px -0.0074 0.0203 0.0134 0.0114 -0.0001 0.0168 -0.0075 -0.0098 0.0016 0.0149 77 O23 2px -0.0275 -0.2434 -0.1306 -0.0320 0.0385 -0.1176 -0.0229 0.0789 -0.0131 -0.1483 78 O23 2px -1.6197 -1.5597 2.6857 0.0258 0.0179 0.7878 -0.6491 -0.5634 0.1369 -0.1786 79 O23 2py 0.0278 0.0290 -0.0219 0.0188 0.0049 0.0121 -0.0054 0.0063 -0.0014 0.0253 80 O23 2py -0.2918 -0.4133 0.1809 -0.0376 0.0298 -0.0299 -0.1212 -0.0361 0.0153 -0.2524 81 O23 2py -1.0270 -2.3073 1.4984 0.0181 0.1442 0.2877 -0.5362 -0.2068 0.1200 -0.3293 82 O23 2pz -0.0198 0.0045 -0.0111 0.0036 0.0089 -0.0012 0.0033 -0.0043 -0.0015 -0.0066 83 O23 2pz 0.1330 -0.0344 0.0347 -0.0457 0.0387 0.0754 0.0207 0.0366 0.0673 0.0344 84 O23 2pz -0.4647 1.0134 0.1659 0.2728 0.1627 0.0527 0.1828 1.2673 1.1179 -0.1403 85 O23 3d2- -0.0087 -0.0424 0.0194 -0.0065 -0.0001 -0.0075 -0.0052 -0.0001 -0.0045 -0.0155 86 O23 3d1- 0.0029 0.0039 0.0114 -0.0040 0.0048 0.0063 0.0102 0.0175 0.0077 0.0086 87 O23 3d0 -0.0062 0.0139 0.0061 -0.0020 -0.0119 0.0051 0.0136 -0.0054 -0.0012 0.0034 88 O23 3d1+ -0.0092 0.0039 0.0050 0.0143 0.0031 -0.0137 0.0110 0.0184 0.0029 0.0048 89 O23 3d2+ 0.0084 0.0128 0.0396 -0.0059 0.0030 0.0085 -0.0018 -0.0055 0.0008 0.0090 90 N12 1s 0.0286 0.0779 -0.0427 0.0130 -0.0410 -0.0456 0.0271 0.1528 0.1531 0.0001 91 N12 2px -0.3189 0.0477 -0.1108 0.0379 -0.0012 -0.0076 0.0015 0.1256 0.0056 0.0011 92 N12 2px 0.8563 -0.0549 0.6024 -0.1691 0.0368 0.1605 -0.0539 -0.6669 0.0174 0.0362 93 N12 2py 0.0169 -0.0824 0.0230 -0.0037 0.0058 -0.0046 -0.0125 0.0184 0.0171 0.0030 94 N12 2py -0.1216 0.4477 -0.0648 0.0078 0.0713 0.1186 0.0279 -0.1407 -0.0428 0.0554 95 N12 2pz 0.2081 0.0767 -0.0268 0.0093 0.0120 -0.0180 0.0214 0.0123 0.0993 0.0017 96 N12 2pz -0.5887 -0.3045 0.2279 -0.0489 0.0633 0.1752 -0.1769 -0.1826 -0.5458 0.0350 97 N3 1s -0.0492 -0.0222 0.0184 -0.0358 -0.0345 0.0306 -0.0005 -0.1467 0.0942 -0.0006 98 N3 2px -0.1023 0.1623 -0.0246 0.0027 -0.0173 0.0262 0.0022 0.0312 0.0083 0.0009 99 N3 2px 0.1448 -0.5503 0.2003 -0.0584 -0.0265 0.0390 -0.0640 -0.2401 -0.0129 -0.0403 100 N3 2pz -0.0632 0.0282 0.0148 -0.0191 -0.0095 0.0224 -0.0021 -0.0650 0.0616 0.0007 101 N3 2pz 0.0236 -0.0098 -0.1636 0.1300 0.0777 -0.1758 0.0164 0.3873 -0.3019 0.0125 102 N45 1s -0.0314 0.0713 -0.0866 -0.0375 0.0281 -0.0001 0.0418 -0.1227 -0.1793 0.0115 103 N45 2px -0.4801 0.0390 -0.1536 0.0074 -0.0076 -0.0254 0.0145 -0.1116 -0.0270 0.0025 104 N45 2px 1.0464 -0.0191 0.7498 0.0264 -0.0114 0.0963 -0.1268 0.4802 0.1383 0.0441 105 N45 2py -0.0124 -0.0080 0.0161 0.0016 0.0093 -0.0058 -0.0045 0.0029 -0.0339 0.0029 106 N45 2py 0.0230 0.0550 0.0753 0.0581 -0.1016 0.0043 -0.0834 0.0308 0.1339 0.0802 107 N45 2pz -0.3095 0.0191 0.0091 0.0201 0.0165 -0.0020 0.0191 0.0089 0.0741 -0.0042 108 N45 2pz 0.7341 -0.0644 -0.1551 -0.1172 -0.0049 0.0324 0.0635 -0.0955 -0.4952 -0.0204 109 N6 1s 0.0069 0.0319 0.1343 0.0543 0.0022 0.0338 -0.0066 0.1229 -0.0669 0.0046 110 N6 2px -0.2133 0.0584 -0.0655 0.0037 -0.0036 -0.0223 0.0165 -0.0455 0.0158 -0.0015 111 N6 2px 0.3885 -0.1788 0.4149 0.0780 0.0208 0.1215 -0.0343 0.2121 -0.0271 -0.0471 112 N6 2pz 0.2836 -0.0755 -0.0303 -0.0218 0.0116 0.0140 0.0090 -0.0282 0.0248 -0.0021 113 N6 2pz -0.6387 0.1900 0.2797 0.1585 -0.0291 -0.0169 0.0086 0.2035 -0.1781 -0.0108 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.3713 0.0459 0.0740 2 FE1 1s -1.4350 0.0564 0.0954 3 FE1 1s 0.9399 -0.0548 -0.0883 4 FE1 1s -1.0197 0.1544 0.3924 5 FE1 1s 2.0186 3.4232 -7.3910 6 FE1 1s -0.1425 0.0687 -5.0723 7 FE1 2px -0.0059 -0.0038 0.0036 8 FE1 2px -0.0049 -0.0034 0.0030 9 FE1 2px 0.0044 0.0036 -0.0025 10 FE1 2px -0.0156 -0.0004 0.0340 11 FE1 2px -0.0155 -0.2184 -0.0133 12 FE1 2pz -0.0069 -0.0407 0.0008 13 FE1 2pz 0.0046 -0.0340 0.0005 14 FE1 2pz -0.0334 0.0326 -0.0015 15 FE1 2pz 0.4962 -0.0920 0.1096 16 FE1 2pz -0.4546 -1.2450 3.9370 17 FE1 3d0 0.0091 0.0002 -0.0007 18 FE1 3d0 -0.0504 -0.0077 -0.0011 19 FE1 3d0 -0.3774 0.1467 0.2594 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0024 0.0026 0.0009 22 FE1 3d1+ 0.0061 0.0497 -0.0101 23 FE1 3d2+ 0.0001 0.0004 -0.0007 24 FE1 3d2+ -0.0014 -0.0031 0.0039 25 FE1 3d2+ 0.0015 -0.0184 -0.0373 26 FE1 4f0 0.0010 -0.0011 0.0001 27 FE1 4f1+ 0.0003 0.0004 0.0003 28 FE1 4f2+ 0.0000 -0.0001 -0.0001 29 FE1 4f3+ -0.0042 -0.0009 0.0008 30 FE2 1s 1.0279 -0.0160 -0.0241 31 FE2 1s 1.0792 -0.0152 -0.0365 32 FE2 1s -0.7067 0.0035 0.0401 33 FE2 1s 0.8059 0.2021 -0.4499 34 FE2 1s -1.8861 -1.3862 7.6975 35 FE2 1s 0.0836 -2.0198 4.7461 36 FE2 2px 0.0008 0.0040 0.0030 37 FE2 2px 0.0007 0.0036 0.0025 38 FE2 2px -0.0008 -0.0040 -0.0019 39 FE2 2px -0.0023 0.0423 0.0182 40 FE2 2px 0.0430 0.0754 -0.0629 41 FE2 2pz -0.0086 0.0066 0.0105 42 FE2 2pz -0.0010 0.0039 0.0106 43 FE2 2pz -0.0181 0.0018 -0.0158 44 FE2 2pz 0.3845 -0.1384 0.1306 45 FE2 2pz -0.5841 -1.2430 4.2573 46 FE2 3d0 -0.0106 0.0004 0.0022 47 FE2 3d0 0.0657 -0.0124 -0.0142 48 FE2 3d0 0.3250 0.2142 -0.1038 49 FE2 3d1+ 0.0000 0.0008 -0.0004 50 FE2 3d1+ -0.0002 -0.0037 0.0023 51 FE2 3d1+ 0.0066 0.0342 -0.0115 52 FE2 3d2+ 0.0002 0.0002 -0.0006 53 FE2 3d2+ -0.0013 -0.0011 0.0033 54 FE2 3d2+ 0.0163 0.0094 -0.0253 55 FE2 4f0 0.0038 0.0001 0.0001 56 FE2 4f1+ 0.0000 0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0000 0.0001 58 FE2 4f3+ 0.0015 -0.0010 -0.0008 59 H1 1s -0.0001 0.0124 -0.0016 60 H1 1s 0.0381 -0.1696 -0.0389 61 H23 1s 0.0024 0.0223 -0.0084 62 H23 1s 0.0286 -0.2707 0.0233 63 O1 1s 0.0046 -0.0228 -0.0014 64 O1 1s 0.0285 -0.0383 0.0023 65 O1 2px 0.0019 0.0047 -0.0016 66 O1 2px -0.0415 -0.0057 0.0190 67 O1 2px -0.0563 0.4677 0.1189 68 O1 2pz -0.0084 0.0018 0.0022 69 O1 2pz 0.0964 -0.0130 -0.0128 70 O1 2pz -0.3646 -0.0858 0.5977 71 O1 3d0 -0.0045 -0.0007 -0.0004 72 O1 3d1+ -0.0206 0.0025 -0.0021 73 O1 3d2+ 0.0015 -0.0015 -0.0015 74 O23 1s 0.0130 -0.0569 -0.0199 75 O23 1s 0.0718 -0.1196 -0.0569 76 O23 2px -0.0015 -0.0031 0.0002 77 O23 2px 0.0378 -0.0039 -0.0083 78 O23 2px 0.0039 -0.2590 -0.0115 79 O23 2py -0.0022 -0.0076 0.0011 80 O23 2py 0.0595 0.0105 -0.0121 81 O23 2py 0.0166 -0.6127 0.0153 82 O23 2pz -0.0166 0.0030 0.0050 83 O23 2pz 0.1889 -0.0248 -0.0296 84 O23 2pz -0.7744 -0.3589 1.2352 85 O23 3d2- 0.0030 -0.0027 -0.0035 86 O23 3d1- 0.0346 -0.0079 0.0047 87 O23 3d0 -0.0089 0.0000 -0.0001 88 O23 3d1+ 0.0198 -0.0032 0.0017 89 O23 3d2+ -0.0010 0.0039 0.0002 90 N12 1s -0.0389 -0.1026 -0.0020 91 N12 2px -0.0060 -0.0242 -0.0173 92 N12 2px -0.0387 0.1467 0.1242 93 N12 2py -0.0059 -0.0377 -0.0255 94 N12 2py -0.0786 0.2255 0.1657 95 N12 2pz -0.0102 -0.0433 0.0095 96 N12 2pz 0.0041 0.1987 -0.1544 97 N3 1s -0.0189 -0.0466 0.0077 98 N3 2px -0.0026 0.0136 0.0103 99 N3 2px 0.0629 -0.0836 -0.0863 100 N3 2pz -0.0086 -0.0242 0.0069 101 N3 2pz 0.0105 0.0904 -0.0920 102 N45 1s 0.0385 -0.0652 -0.0290 103 N45 2px 0.0025 -0.0248 0.0053 104 N45 2px 0.0353 0.1529 -0.0292 105 N45 2py 0.0017 -0.0405 0.0118 106 N45 2py 0.0801 0.2453 -0.0727 107 N45 2pz -0.0101 0.0032 0.0214 108 N45 2pz 0.0348 0.0443 -0.2289 109 N6 1s 0.0167 -0.0349 -0.0136 110 N6 2px -0.0011 0.0255 -0.0084 111 N6 2px -0.0484 -0.1488 0.0527 112 N6 2pz -0.0034 -0.0021 0.0121 113 N6 2pz 0.0084 0.0328 -0.1109 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9892 1.9879 1.9871 1.9851 1.9736 1.9707 1.9706 1.9659 1.0167 1 FE1 2py 0.0683 0.0291 -0.0083 0.0811 0.0001 -0.0088 0.0042 0.0144 0.0062 -0.0003 2 FE1 2py 0.4486 0.1917 -0.0551 0.5398 0.0006 -0.0603 0.0289 0.0990 0.0428 -0.0021 3 FE1 2py 0.2324 0.0984 -0.0104 0.3071 -0.0032 -0.0234 0.0138 0.0478 0.0161 0.0014 4 FE1 2py 0.0264 -0.0158 0.0029 -0.0040 0.0349 0.0087 -0.0163 -0.0542 -0.0731 0.0272 5 FE1 2py 0.1376 0.0854 -0.1159 -0.1868 -0.0522 -0.0105 0.0022 0.0019 0.0209 -0.0158 6 FE1 3d2- 0.0084 0.0073 -0.0251 -0.0171 -0.0012 0.0206 0.0139 0.0515 0.0245 -0.3507 7 FE1 3d2- 0.0185 0.0117 -0.0264 -0.0272 -0.0046 0.0196 0.0081 0.0298 0.0183 -0.1137 8 FE1 3d2- 0.0413 -0.0058 -0.0580 -0.0493 0.0676 -0.0506 0.0022 0.0073 -0.0052 0.0010 9 FE1 3d1- 0.0096 0.0140 -0.0341 -0.0257 -0.0023 -0.0342 0.0144 0.0509 0.0103 0.5082 10 FE1 3d1- 0.0249 0.0204 -0.0388 -0.0403 -0.0052 -0.0246 0.0075 0.0256 0.0140 0.1639 11 FE1 3d1- 0.1165 0.0768 -0.0931 -0.1634 -0.0635 -0.0002 0.0114 0.0362 0.0619 -0.0486 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0018 -0.0005 0.0000 -0.0001 13 FE1 4f2- 0.0012 0.0001 0.0005 -0.0003 0.0000 -0.0012 -0.0006 -0.0023 -0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0015 0.0008 -0.0033 0.0001 0.0010 -0.0003 -0.0013 0.0011 -0.0003 15 FE2 2py 0.0202 -0.0850 -0.0335 0.0104 -0.0616 -0.0070 -0.0002 0.0005 -0.0161 0.0006 16 FE2 2py 0.1330 -0.5621 -0.2229 0.0694 -0.4145 -0.0482 -0.0013 0.0033 -0.1121 0.0045 17 FE2 2py 0.0669 -0.2848 -0.1021 0.0364 -0.2201 -0.0152 0.0006 0.0025 -0.0385 -0.0058 18 FE2 2py 0.0439 -0.0256 -0.0225 -0.0416 0.0579 0.0338 0.0031 0.0313 0.1465 -0.0203 19 FE2 2py -0.0005 -0.1168 -0.0447 0.0443 0.2409 -0.0302 -0.0091 -0.0247 -0.0121 0.0302 20 FE2 3d2- 0.0017 -0.0129 -0.0159 0.0070 0.0416 0.0392 -0.0026 0.0055 -0.0884 0.0846 21 FE2 3d2- -0.0003 -0.0172 -0.0142 0.0091 0.0456 0.0278 -0.0020 0.0013 -0.0559 0.0281 22 FE2 3d2- 0.0620 0.0007 -0.0646 -0.0701 0.0460 0.0115 -0.0018 0.0124 -0.0269 0.0015 23 FE2 3d1- 0.0029 0.0202 0.0319 -0.0075 -0.0659 0.0515 -0.0011 -0.0108 0.1011 0.6430 24 FE2 3d1- 0.0015 0.0287 0.0306 -0.0092 -0.0759 0.0340 0.0011 -0.0015 0.0596 0.1380 25 FE2 3d1- 0.0329 0.0956 0.0065 -0.0744 -0.1800 0.0515 0.0027 0.0352 0.0801 -0.0705 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0016 -0.0004 0.0000 -0.0001 27 FE2 4f2- -0.0005 0.0011 -0.0001 0.0001 -0.0011 0.0014 0.0002 0.0009 -0.0019 0.0000 28 FE2 4f1- 0.0005 -0.0006 0.0003 0.0000 0.0002 0.0007 -0.0004 -0.0014 0.0004 -0.0008 29 H23 1s -0.0455 0.0296 -0.1449 0.0452 0.0026 0.0836 -0.0696 -0.2763 0.1421 -0.0050 30 H23 1s -0.0827 0.0163 0.0770 0.0964 -0.1114 0.0403 -0.0312 -0.1074 0.0605 -0.0121 31 O1 2py 0.0279 -0.0147 0.0034 -0.0050 0.0089 0.4543 0.3706 0.0363 -0.0625 0.0074 32 O1 2py 0.0119 -0.0137 0.0119 0.0097 0.0015 0.3766 0.3141 0.0311 -0.0573 0.0120 33 O1 2py -0.0821 0.0122 0.0976 0.0906 -0.1071 0.0943 0.0892 0.0070 -0.0120 -0.0012 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0002 -0.0001 0.0010 0.0039 0.0008 -0.0010 0.0011 35 O1 3d1- 0.0003 0.0008 0.0001 -0.0001 -0.0005 -0.0018 -0.0016 -0.0001 0.0004 -0.0011 36 O23 1s 0.2788 -0.1572 0.5131 -0.1552 0.0275 -0.0215 -0.0203 -0.0826 0.0561 -0.0175 37 O23 1s -0.3982 0.2023 -0.5349 0.2518 -0.1128 0.0856 0.0399 0.1740 -0.0854 0.0163 38 O23 2px -0.0373 0.0164 0.0302 -0.0117 -0.0119 -0.4655 0.6510 0.0255 -0.1296 0.0093 39 O23 2px -0.0426 0.0219 0.0206 -0.0009 -0.0274 -0.3815 0.5453 0.0221 -0.1051 0.0006 40 O23 2px 0.0151 0.0073 -0.0058 -0.0256 0.0027 -0.0915 0.1413 -0.0144 -0.0231 -0.0073 41 O23 2py -0.0118 0.0014 0.0515 -0.0280 -0.0040 0.0697 -0.2053 0.6646 -0.2822 0.0296 42 O23 2py -0.0520 0.0148 0.0570 0.0190 -0.0494 0.0614 -0.1744 0.5585 -0.2407 0.0243 43 O23 2py -0.1358 0.0232 0.1776 0.1394 -0.1872 0.0305 -0.0578 0.1236 -0.0486 -0.0151 44 O23 2pz -0.0511 -0.0685 -0.0436 0.0084 0.0268 -0.0342 0.1177 0.3583 0.6977 -0.0647 45 O23 2pz -0.0537 -0.0898 -0.0294 0.0330 0.0704 -0.0419 0.0963 0.2849 0.5614 -0.0525 46 O23 2pz 0.1094 0.1340 -0.0710 -0.1825 -0.2113 0.0450 0.0330 0.1042 0.1333 -0.0646 47 O23 3d2- -0.0099 0.0053 -0.0171 0.0060 -0.0012 0.0069 -0.0074 -0.0121 0.0067 0.0012 48 O23 3d1- -0.0023 -0.0047 0.0007 0.0022 0.0037 -0.0006 0.0009 -0.0037 0.0006 0.0025 49 O23 3d0 0.0011 0.0001 0.0080 -0.0022 -0.0017 -0.0022 0.0026 0.0125 -0.0121 -0.0009 50 O23 3d1+ -0.0019 -0.0037 -0.0001 0.0014 0.0028 0.0020 -0.0030 0.0002 0.0010 0.0026 51 O23 3d2+ 0.0046 -0.0026 0.0100 -0.0037 0.0005 -0.0032 -0.0031 0.0117 -0.0050 0.0006 52 N12 1s 0.0731 0.0349 -0.0646 -0.0933 -0.0059 -0.0109 0.0019 0.0055 0.0080 -0.0059 53 N12 2px -0.1824 -0.0856 0.1615 0.2369 0.0119 0.0275 -0.0016 -0.0115 -0.0169 0.0119 54 N12 2px -0.1842 -0.0853 0.1692 0.2407 0.0029 0.0348 -0.0102 -0.0147 -0.0173 0.0251 55 N12 2py -0.3105 -0.1457 0.2766 0.4042 0.0202 0.0456 -0.0098 -0.0228 -0.0344 0.0295 56 N12 2py -0.3949 -0.1846 0.3432 0.5107 0.0279 0.0525 -0.0058 -0.0213 -0.0395 0.0553 57 N12 2pz -0.2597 -0.1214 0.2299 0.3369 0.0167 0.0324 -0.0063 -0.0179 -0.0242 0.0271 58 N12 2pz -0.3083 -0.1500 0.2703 0.4039 0.0354 0.0417 -0.0100 -0.0275 -0.0541 0.0487 59 N3 2py 0.0024 0.0011 -0.0013 -0.0027 -0.0002 -0.0008 0.0008 -0.0024 -0.0025 0.0044 60 N3 2py -0.0381 -0.0197 0.0246 0.0474 0.0131 -0.0030 -0.0013 0.0054 -0.0033 0.0055 61 N45 1s 0.0120 -0.0551 -0.0334 0.0070 0.1203 -0.0119 -0.0014 -0.0045 -0.0149 0.0150 62 N45 2px -0.0310 0.1354 0.0831 -0.0152 -0.3033 0.0288 0.0051 0.0085 0.0306 -0.0403 63 N45 2px -0.0460 0.1248 0.0943 0.0052 -0.2901 0.0154 0.0065 0.0063 0.0371 -0.0455 64 N45 2py -0.0530 0.2310 0.1418 -0.0263 -0.5188 0.0468 0.0043 0.0184 0.0608 -0.0734 65 N45 2py -0.0695 0.3005 0.1771 -0.0345 -0.6622 0.0555 0.0048 0.0254 0.0619 -0.1099 66 N45 2pz 0.0440 -0.1900 -0.1163 0.0212 0.4249 -0.0328 -0.0038 -0.0114 -0.0450 0.0609 67 N45 2pz 0.0268 -0.2102 -0.1099 0.0485 0.4608 -0.0688 -0.0057 -0.0361 -0.0726 0.0888 68 N6 2py 0.0004 -0.0021 -0.0012 0.0001 0.0040 -0.0016 0.0017 0.0007 0.0036 -0.0016 69 N6 2py 0.0058 0.0374 0.0047 -0.0208 -0.0705 0.0138 0.0012 0.0058 -0.0032 -0.0145 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0086 0.9965 0.9884 0.0217 0.0193 0.0183 0.0136 0.0092 0.0070 0.0063 1 FE1 2py 0.0009 -0.0018 0.0008 0.0071 0.0091 0.0172 -0.0001 0.0381 0.0035 0.0313 2 FE1 2py 0.0068 -0.0128 0.0059 0.0567 0.0751 0.1411 -0.0009 0.3373 0.0320 0.2925 3 FE1 2py -0.0049 0.0018 -0.0018 -0.0191 -0.0025 -0.0333 0.0008 -0.1985 -0.0302 -0.2299 4 FE1 2py -0.0036 0.0447 0.0118 0.0107 -0.2157 -0.3625 0.0046 -0.4228 0.0613 -0.6029 5 FE1 2py 0.0336 -0.0463 0.0158 0.0168 0.0341 0.0256 0.0026 -0.0588 0.1532 0.0993 6 FE1 3d2- -0.5173 0.5177 0.3507 0.0881 -0.0050 -0.0090 -0.0035 -0.1767 -0.1945 0.3723 7 FE1 3d2- -0.1546 0.1501 0.1078 -0.0653 -0.0228 -0.0075 0.0028 0.2349 0.2544 -0.7353 8 FE1 3d2- 0.0490 -0.0175 0.0370 0.0720 0.0358 0.0543 -0.0054 0.0833 0.1333 0.0254 9 FE1 3d1- -0.3633 0.3640 -0.5093 -0.0606 0.0510 -0.0245 0.0028 -0.0838 0.4326 0.2632 10 FE1 3d1- -0.1118 0.1076 -0.1635 0.0263 -0.0767 0.0102 -0.0035 0.1257 -0.7908 -0.5959 11 FE1 3d1- 0.0494 -0.0946 0.0021 -0.0509 0.1344 0.1919 -0.0002 0.0864 -0.0745 0.2895 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0002 0.0109 0.0001 -0.0002 0.0002 13 FE1 4f2- -0.0004 0.0002 0.0000 0.0049 0.0012 0.0023 0.0000 -0.0042 0.0038 0.0003 14 FE1 4f1- 0.0000 -0.0003 0.0002 -0.0029 0.0033 0.0060 0.0002 -0.0017 0.0121 0.0059 15 FE2 2py 0.0003 0.0007 0.0016 0.0184 -0.0060 -0.0191 0.0001 0.0282 0.0221 -0.0125 16 FE2 2py 0.0019 0.0049 0.0115 0.1478 -0.0479 -0.1555 0.0011 0.2447 0.1987 -0.1140 17 FE2 2py -0.0050 -0.0023 -0.0045 -0.0390 0.0154 0.0396 0.0014 -0.1503 -0.1444 0.0852 18 FE2 2py 0.0157 -0.0426 -0.0239 -0.3746 0.1365 0.5083 -0.0276 -0.3405 -0.3864 0.3711 19 FE2 2py 0.0222 0.0366 0.0287 0.0590 -0.0261 0.0127 -0.0096 -0.0995 0.0108 -0.0175 20 FE2 3d2- -0.6403 -0.6374 0.0807 0.0581 0.0268 0.1074 0.0011 -0.1249 0.0307 -0.1926 21 FE2 3d2- -0.1400 -0.1326 0.0247 -0.0561 -0.0254 -0.1061 -0.0011 0.1907 -0.0800 0.3472 22 FE2 3d2- 0.0464 -0.0044 0.0230 -0.0485 -0.0067 -0.1259 -0.0127 0.1110 0.0925 0.1223 23 FE2 3d1- 0.0858 0.0848 0.6369 0.0779 -0.0117 -0.0038 -0.0030 0.1066 -0.1921 0.0653 24 FE2 3d1- 0.0120 0.0092 0.1308 -0.0615 0.0147 0.0059 0.0051 -0.1780 0.3638 -0.1531 25 FE2 3d1- -0.0126 -0.0772 -0.0616 -0.2438 0.0745 0.1910 -0.0233 -0.0070 -0.0873 0.2531 26 FE2 4f3- -0.0001 -0.0001 -0.0001 0.0001 0.0000 0.0001 0.0090 0.0000 -0.0001 0.0001 27 FE2 4f2- 0.0010 0.0008 0.0001 -0.0039 -0.0002 -0.0037 0.0001 0.0090 -0.0004 0.0049 28 FE2 4f1- -0.0002 0.0000 -0.0005 -0.0009 -0.0019 -0.0035 0.0002 -0.0073 0.0130 0.0026 29 H23 1s -0.0382 0.0136 -0.0415 -0.0385 -0.5218 0.2397 -0.0058 0.1766 -0.1025 0.0199 30 H23 1s -0.0776 0.0244 -0.0652 -0.0968 -0.6508 0.2770 -0.0152 0.1443 -0.0551 -0.0116 31 O1 2py 0.0464 0.0161 -0.0648 0.6214 -0.0375 0.2484 -0.5502 -0.1993 0.0512 -0.0209 32 O1 2py 0.0381 0.0156 -0.0621 -0.3593 0.0349 -0.1789 0.5193 0.2462 -0.1507 0.0518 33 O1 2py -0.0412 0.0110 -0.0429 -0.1729 0.0178 -0.0906 0.3468 0.1911 -0.1748 -0.0315 34 O1 3d2- 0.0009 -0.0002 -0.0014 0.0122 0.0079 -0.0033 0.0422 0.0584 -0.1162 0.0241 35 O1 3d1- -0.0006 0.0007 0.0008 0.0119 -0.0047 -0.0068 -0.0052 -0.0026 0.0749 -0.1471 36 O23 1s -0.0857 0.0259 -0.0592 0.1940 -0.3341 0.1473 -0.0013 1.1116 -0.0474 0.0680 37 O23 1s 0.1372 -0.0541 0.0743 -0.1447 0.2584 -0.0602 -0.0066 0.2407 0.1171 0.1768 38 O23 2px 0.0075 -0.0250 0.1029 -0.7336 -0.4786 -0.0091 -0.9124 -0.0003 0.1034 0.0726 39 O23 2px 0.0199 -0.0316 0.1009 0.3604 0.0745 0.1382 0.8518 -0.0903 0.1015 0.0171 40 O23 2px 0.0337 -0.0129 0.0331 0.2008 -0.0147 0.0633 0.5510 0.0185 0.0999 0.0262 41 O23 2py 0.1072 -0.0098 0.0474 0.0224 -0.9213 0.4920 0.5261 -0.4162 0.2558 0.1007 42 O23 2py 0.1119 -0.0217 0.0496 -0.1248 0.2090 -0.1304 -0.5004 0.3558 -0.0914 0.1091 43 O23 2py -0.0254 -0.0042 -0.0295 -0.0598 0.0358 -0.0742 -0.3351 0.4442 -0.1803 -0.0042 44 O23 2pz -0.0135 -0.1708 -0.0703 0.3165 -0.5005 -1.0232 -0.0101 -0.1515 -0.0652 0.2630 45 O23 2pz 0.0035 -0.1551 -0.0527 -0.0931 0.2936 0.5437 0.0130 0.1283 0.1487 -0.0660 46 O23 2pz 0.0274 -0.1175 -0.0247 -0.1903 0.2442 0.2334 0.0158 0.1749 0.1853 -0.0227 47 O23 3d2- -0.0035 0.0025 -0.0042 0.0029 -0.0538 0.0218 -0.0438 0.1250 -0.1828 -0.0200 48 O23 3d1- -0.0039 0.0061 0.0003 0.0046 -0.0134 -0.0118 0.0053 -0.0261 0.0016 -0.1232 49 O23 3d0 0.0015 0.0002 0.0044 -0.0040 0.0322 -0.0455 0.0001 0.1012 0.2162 0.0327 50 O23 3d1+ -0.0015 0.0025 -0.0008 -0.0124 -0.0014 0.0020 -0.0113 -0.0124 -0.0862 0.0995 51 O23 3d2+ 0.0031 -0.0016 0.0009 0.0117 0.0421 -0.0171 -0.0697 -0.0016 -0.0280 0.0376 52 N12 1s 0.0114 -0.0151 0.0061 0.0146 0.0063 0.0234 -0.0002 0.0376 0.0090 0.0251 53 N12 2px -0.0379 0.0453 -0.0133 -0.0344 -0.0158 -0.0473 0.0104 -0.0526 -0.0169 -0.1184 54 N12 2px -0.0640 0.0643 -0.0361 -0.0355 -0.0527 -0.0508 -0.0177 -0.0290 -0.1728 -0.2358 55 N12 2py -0.0630 0.0770 -0.0308 -0.0513 -0.0396 -0.0984 -0.0050 -0.1201 -0.0833 -0.1926 56 N12 2py -0.1232 0.1424 -0.0559 -0.0366 -0.0812 -0.0893 0.0100 0.0831 -0.2335 -0.4859 57 N12 2pz -0.0514 0.0611 -0.0281 -0.0309 -0.0259 -0.0624 0.0003 -0.0956 -0.0811 -0.1440 58 N12 2pz -0.0983 0.1239 -0.0382 -0.0253 -0.1054 -0.1391 0.0001 0.0157 -0.1485 -0.4602 59 N3 2py 0.0013 -0.0007 -0.0037 0.0042 -0.0059 -0.0079 0.0054 -0.0145 -0.0250 0.0063 60 N3 2py -0.0064 0.0149 0.0033 0.0081 0.0078 0.0017 -0.0105 0.0673 0.0326 -0.0361 61 N45 1s 0.0108 0.0134 0.0169 0.0324 -0.0126 -0.0220 0.0003 0.0293 0.0577 -0.0327 62 N45 2px -0.0346 -0.0380 -0.0449 -0.0678 0.0206 0.0369 0.0087 -0.0388 -0.1230 0.0889 63 N45 2px -0.0460 -0.0358 -0.0555 -0.0127 0.0141 0.0747 0.0096 -0.0155 -0.0848 -0.0039 64 N45 2py -0.0554 -0.0641 -0.0806 -0.1186 0.0459 0.0925 -0.0067 -0.0819 -0.2253 0.1404 65 N45 2py -0.0859 -0.0997 -0.1178 -0.0831 0.0207 0.0563 -0.0094 0.1099 -0.0989 0.1175 66 N45 2pz 0.0445 0.0493 0.0651 0.0758 -0.0304 -0.0664 0.0010 0.0693 0.1787 -0.1034 67 N45 2pz 0.0592 0.0885 0.0920 0.1964 -0.0511 -0.1049 0.0140 -0.0627 0.1194 -0.1934 68 N6 2py 0.0023 0.0010 -0.0013 -0.0001 0.0049 0.0140 0.0052 -0.0078 -0.0065 -0.0068 69 N6 2py -0.0026 -0.0178 -0.0098 -0.0301 -0.0023 -0.0384 -0.0013 0.0682 0.0213 0.0638 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0057 0.0055 0.0047 0.0039 0.0038 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0386 0.0165 -0.0408 -0.0312 -0.0044 -0.0130 -0.0005 -0.0016 0.0000 -0.0303 2 FE1 2py 0.3628 0.1539 -0.3971 -0.3117 -0.0425 -0.1288 -0.0045 -0.0068 0.0014 -0.3326 3 FE1 2py -0.3176 -0.1467 0.3905 0.3542 0.0482 0.1570 0.0078 0.0277 0.0004 0.4052 4 FE1 2py -0.3906 -0.3150 0.4569 -0.2764 -0.5823 0.2308 0.0157 0.1415 0.0173 -0.4492 5 FE1 2py -0.1412 -0.1898 0.0960 -0.0964 0.2838 -0.0511 -0.0045 -0.0274 -0.0027 -0.0050 6 FE1 3d2- 0.0962 -0.2690 0.0370 0.0481 -0.0312 -0.0285 -0.0004 0.0062 0.0001 -0.1617 7 FE1 3d2- -0.1253 0.6007 -0.0412 -0.0595 -0.0230 0.0313 -0.0027 -0.0446 -0.0038 0.3943 8 FE1 3d2- 0.0091 0.0803 -0.0792 0.0851 -0.0003 -0.0338 -0.0075 -0.0382 -0.0040 -0.2716 9 FE1 3d1- -0.1836 -0.0005 -0.1592 -0.0445 -0.0687 0.0336 0.0044 0.0311 0.0030 0.0860 10 FE1 3d1- 0.3948 0.1279 0.3383 0.1756 -0.0003 -0.1355 -0.0163 -0.1225 -0.0126 -0.1908 11 FE1 3d1- 0.0348 0.0030 -0.0261 0.2245 0.1542 -0.0572 0.0155 0.1237 0.0101 0.3482 12 FE1 4f3- -0.0003 -0.0001 0.0005 -0.0005 0.0010 -0.0004 0.0495 -0.0009 -0.0562 0.0002 13 FE1 4f2- -0.0058 0.0098 0.0082 0.0372 -0.0097 -0.0154 -0.0035 -0.0311 -0.0034 0.0627 14 FE1 4f1- 0.0211 0.0030 0.0314 0.0653 0.0133 -0.0408 -0.0072 -0.0535 -0.0056 -0.0739 15 FE2 2py 0.0013 -0.0498 0.0176 -0.0224 -0.0124 0.0157 -0.0012 -0.0123 -0.0010 0.0139 16 FE2 2py 0.0128 -0.4626 0.1635 -0.2164 -0.1205 0.1623 -0.0120 -0.1202 -0.0096 0.1502 17 FE2 2py -0.0140 0.3976 -0.1621 0.2400 0.1252 -0.1877 0.0147 0.1466 0.0117 -0.1791 18 FE2 2py 0.0621 0.6795 -0.2123 -0.1596 0.1629 -0.4492 0.0424 0.3705 0.0296 0.3664 19 FE2 2py 0.1738 0.1804 -0.1198 0.0124 -0.0056 0.3320 -0.0150 -0.1577 -0.0098 -0.0721 20 FE2 3d2- 0.0501 -0.1857 -0.3134 0.0746 -0.0556 0.0368 -0.0004 -0.0147 -0.0007 0.1333 21 FE2 3d2- -0.1877 0.3705 0.6516 -0.1445 0.0982 -0.1976 0.0000 0.0367 0.0005 -0.3062 22 FE2 3d2- 0.0426 -0.0353 0.1636 0.0143 0.0095 0.0240 -0.0054 -0.0556 -0.0051 0.2230 23 FE2 3d1- -0.3887 0.0729 -0.1405 0.0385 -0.0591 -0.0608 -0.0017 -0.0106 -0.0011 0.0747 24 FE2 3d1- 0.8491 -0.1653 0.2000 -0.0982 0.1662 0.3260 0.0069 0.0308 0.0058 -0.1712 25 FE2 3d1- 0.0088 0.1509 0.1034 -0.2092 0.0865 -0.1639 0.0004 -0.0079 -0.0010 0.3293 26 FE2 4f3- -0.0004 -0.0003 0.0003 -0.0003 0.0000 0.0002 -0.0308 0.0069 -0.0343 0.0010 27 FE2 4f2- -0.0039 -0.0096 -0.0015 -0.0258 -0.0019 0.0328 0.0030 0.0204 0.0029 0.0407 28 FE2 4f1- -0.0013 0.0155 -0.0085 0.0341 -0.0076 -0.0186 -0.0035 -0.0261 -0.0029 -0.0029 29 H23 1s -0.0332 -0.1739 -0.1057 -0.3806 -0.0128 0.0842 0.0044 0.0314 0.0019 0.0380 30 H23 1s -0.0199 -0.1309 -0.0345 -0.2322 -0.0726 0.0011 0.0117 0.0843 0.0070 0.0303 31 O1 2py -0.0312 0.1515 0.1156 -0.0635 0.0055 -0.0342 -0.0161 -0.0612 0.0754 0.0039 32 O1 2py 0.0693 -0.2724 -0.1991 0.1756 -0.0023 0.0539 0.0268 0.1059 -0.1346 -0.0135 33 O1 2py 0.0376 -0.1643 -0.1179 0.1045 -0.1039 -0.1164 -0.0187 -0.0213 0.1723 0.0618 34 O1 3d2- 0.0323 -0.1704 -0.1656 0.2596 -0.0758 -0.1609 -0.0562 -0.3093 0.5351 0.1288 35 O1 3d1- -0.1353 -0.0410 -0.1885 0.0212 0.0241 -0.1247 0.5702 -0.0308 0.0268 -0.6794 36 O23 1s -0.0890 0.0327 0.0862 0.4599 0.4972 0.5600 0.0730 0.5365 0.0601 -0.0468 37 O23 1s -0.1025 -0.0847 0.0961 0.1166 0.4135 0.6665 0.0948 0.7050 0.0798 -0.1278 38 O23 2px 0.0520 -0.1565 -0.0917 0.1927 -0.0477 -0.0440 -0.0212 -0.0463 0.1360 -0.0179 39 O23 2px -0.0551 0.0772 0.0789 -0.5569 0.0664 0.1913 0.0445 0.1428 -0.2354 0.0351 40 O23 2px -0.0392 0.0587 0.0754 -0.1166 -0.0176 -0.0052 -0.0214 0.0519 0.3092 -0.0029 41 O23 2py 0.0218 0.0594 0.0784 0.1861 -0.0703 -0.1486 -0.0120 -0.1637 -0.1005 -0.0215 42 O23 2py 0.0533 -0.4501 -0.2697 -0.5820 0.1092 0.4399 0.0362 0.3916 0.1885 0.0313 43 O23 2py -0.0075 -0.2095 -0.1074 0.0047 -0.2375 -0.2015 0.0299 0.1223 -0.1714 0.1130 44 O23 2pz -0.0001 0.2701 -0.3136 -0.0213 -0.0498 0.0440 0.0063 0.0341 0.0038 0.1005 45 O23 2pz -0.3779 -0.5779 0.5372 -0.0069 -0.0153 -0.0798 -0.0109 -0.0394 -0.0049 -0.3565 46 O23 2pz -0.5273 -0.8674 0.7784 -0.0777 -0.0550 0.0977 0.0011 0.0028 0.0012 0.2294 47 O23 3d2- -0.0373 -0.1513 -0.1569 -0.6080 -0.1337 -0.1724 -0.0419 -0.5030 -0.6149 0.1106 48 O23 3d1- 0.3071 0.2973 -0.4451 0.0030 0.2203 -0.2438 -0.5631 0.1209 -0.0226 -0.2211 49 O23 3d0 0.0230 0.1875 0.1991 0.2522 -0.0290 -0.3550 -0.1181 -0.9713 -0.0962 -0.1108 50 O23 3d1+ 0.3328 0.2187 -0.0360 -0.0273 0.0985 -0.0165 0.9834 -0.1346 0.0354 0.6506 51 O23 3d2+ 0.0573 -0.1121 -0.1035 0.6496 -0.0093 -0.0615 0.0500 0.1055 -0.9736 0.0789 52 N12 1s 0.0531 0.0465 0.0049 0.0117 -0.2404 0.0189 0.0028 0.0211 0.0019 -0.0074 53 N12 2px -0.0993 -0.0453 0.0076 -0.0272 0.3803 -0.0279 -0.0050 -0.0507 -0.0054 0.0355 54 N12 2px 0.0903 0.1630 0.1234 0.0569 -0.6484 0.0540 0.1023 0.1381 -0.0317 0.0436 55 N12 2py -0.1460 -0.1042 0.0310 -0.0444 0.6703 -0.0535 -0.0121 -0.0907 -0.0079 0.0171 56 N12 2py 0.1775 0.2884 0.2318 0.1246 -1.1659 0.0864 -0.0293 0.1548 0.0402 -0.0904 57 N12 2pz -0.1075 -0.0933 0.0434 -0.0237 0.5514 -0.0496 -0.0093 -0.0721 -0.0067 0.0045 58 N12 2pz 0.1268 0.2381 0.1756 0.0446 -0.9845 0.0754 0.0068 0.0621 0.0067 -0.2359 59 N3 2py 0.0121 -0.0114 0.0073 -0.0005 0.0046 -0.0022 0.0005 -0.0016 -0.0004 -0.0204 60 N3 2py 0.0081 0.0046 0.0090 0.0090 -0.0238 -0.0029 0.0414 -0.0526 -0.0305 -0.0832 61 N45 1s 0.0247 -0.0731 0.0343 -0.0277 -0.0047 -0.2248 0.0087 0.0925 0.0057 0.0428 62 N45 2px -0.0736 0.1682 -0.0220 0.0279 0.0139 0.3165 -0.0150 -0.1455 -0.0095 -0.0787 63 N45 2px -0.1693 0.0192 0.0393 -0.0274 -0.0348 -0.6503 -0.0266 0.3670 -0.0230 0.0324 64 N45 2py -0.1622 0.2747 -0.0869 0.0593 0.0164 0.5536 -0.0249 -0.2565 -0.0167 -0.1074 65 N45 2py -0.2703 0.0407 0.1735 -0.0742 -0.0389 -1.2515 0.0889 0.5514 0.0629 0.2387 66 N45 2pz 0.1405 -0.2264 0.0947 -0.0593 -0.0066 -0.4656 0.0213 0.2160 0.0140 0.0822 67 N45 2pz 0.2163 -0.1071 -0.1717 0.1212 -0.0106 0.9472 -0.0360 -0.3797 -0.0233 -0.3288 68 N6 2py -0.0173 -0.0075 -0.0251 0.0056 -0.0041 0.0070 -0.0007 -0.0041 -0.0002 0.0137 69 N6 2py 0.0107 0.0109 0.0487 -0.0123 0.0098 -0.0417 -0.0398 -0.0306 -0.0311 0.0880 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0170 -0.0473 0.0468 -0.0276 -0.0017 0.0041 -0.0005 -0.0013 0.0280 -0.0116 2 FE1 2py 0.1857 -0.5363 0.5661 -0.3324 -0.0137 0.0517 -0.0058 -0.0153 0.3441 -0.1666 3 FE1 2py -0.2384 0.6679 -0.7196 0.4456 0.0287 -0.0691 0.0079 0.0208 -0.4783 0.3284 4 FE1 2py 0.1501 -0.0264 0.4656 -0.2085 -0.3225 0.1052 -0.0146 -0.0156 0.5730 -1.4870 5 FE1 2py 0.0937 -0.0110 0.0834 0.0037 -0.0453 -0.0045 -0.0035 0.0033 0.0055 -0.0882 6 FE1 3d2- 0.1430 0.1035 -0.0643 0.0033 0.0052 0.0010 0.0004 0.0032 -0.0636 -0.1149 7 FE1 3d2- -0.3565 -0.3484 0.1996 -0.0521 0.0135 -0.0083 -0.0007 -0.0091 0.1765 0.4743 8 FE1 3d2- 0.1847 0.1688 -0.0365 0.0501 0.1027 -0.0152 0.0063 0.0038 -0.1809 -0.0304 9 FE1 3d1- -0.0858 0.0265 -0.0447 0.0318 -0.0111 0.0073 -0.0009 -0.0003 0.0206 -0.1696 10 FE1 3d1- 0.2061 -0.1935 0.1559 -0.1427 0.0662 -0.0265 0.0036 -0.0004 -0.0498 0.6972 11 FE1 3d1- -0.1287 -0.1901 -0.0273 0.0273 0.1136 0.0065 -0.0022 0.0022 -0.0127 -0.4318 12 FE1 4f3- 0.0003 -0.0075 -0.0001 0.0038 0.0101 0.0037 0.0794 0.9921 0.0394 0.0000 13 FE1 4f2- -0.0988 -0.2218 0.2498 -0.1486 0.3400 -0.0691 0.0127 0.0276 -0.8291 -0.1080 14 FE1 4f1- 0.1222 -0.7028 -0.3858 0.5511 -0.0550 0.0130 -0.0022 -0.0050 -0.0428 -0.0209 15 FE2 2py 0.0185 -0.0243 -0.0450 -0.0550 0.0357 -0.0059 0.0008 -0.0009 0.0126 0.0162 16 FE2 2py 0.2019 -0.2713 -0.5250 -0.6454 0.4209 -0.0700 0.0102 -0.0110 0.1552 0.2460 17 FE2 2py -0.2505 0.3342 0.6408 0.7909 -0.5588 0.0916 -0.0132 0.0142 -0.1970 -0.4278 18 FE2 2py 0.1888 -0.0469 -0.3770 -0.1942 0.6358 -0.0777 0.0126 -0.0076 0.0001 1.3147 19 FE2 2py 0.0645 -0.0024 -0.0804 -0.0065 0.0191 -0.0003 0.0026 -0.0022 -0.0348 0.0476 20 FE2 3d2- 0.2293 0.0298 0.0826 0.0639 -0.0434 0.0394 -0.0032 0.0026 -0.0403 0.0831 21 FE2 3d2- -0.5359 -0.1143 -0.2260 -0.2141 0.1181 -0.1068 0.0093 -0.0083 0.1230 -0.2901 22 FE2 3d2- 0.2687 0.0442 0.1132 0.0325 -0.1249 0.0872 -0.0120 0.0092 0.0007 -0.2673 23 FE2 3d1- 0.1292 -0.0408 -0.0532 -0.0731 0.0054 0.0130 -0.0006 -0.0005 0.0106 -0.1501 24 FE2 3d1- -0.3048 0.1681 0.1664 0.2792 -0.0228 -0.0248 0.0009 0.0032 -0.0622 0.5506 25 FE2 3d1- 0.2277 -0.0421 -0.0227 0.0480 0.1492 0.0230 -0.0037 0.0048 -0.0604 -0.1630 26 FE2 4f3- 0.0014 -0.0007 -0.0002 -0.0019 0.0080 -0.0813 -0.9917 0.0793 -0.0021 0.0003 27 FE2 4f2- 0.1076 0.0942 0.1663 0.3269 0.5675 -0.6571 0.0560 -0.0181 0.2447 -0.0781 28 FE2 4f1- 0.0350 -0.0825 -0.0580 -0.2296 -0.5997 -0.7303 0.0567 0.0102 -0.1389 0.0536 29 H23 1s -0.1436 0.0438 -0.0443 0.1199 -0.0338 -0.0074 0.0001 0.0030 -0.0651 -0.0843 30 H23 1s -0.0799 0.1701 0.1097 -0.0608 0.1228 0.0804 -0.0054 -0.0052 0.1924 0.3470 31 O1 2py -0.0940 -0.0294 0.0082 -0.0380 0.0361 -0.0089 -0.0070 0.0084 0.0582 -0.0041 32 O1 2py 0.1887 0.0546 -0.0320 0.0853 -0.0813 0.0109 0.0093 -0.0068 -0.1400 0.0231 33 O1 2py -0.2885 -0.0691 -0.0370 -0.0015 -0.0132 -0.0112 0.0189 -0.0387 -0.0158 0.1014 34 O1 3d2- -0.5570 -0.0669 0.0141 -0.0048 0.0454 -0.0471 -0.0156 0.0313 0.1863 -0.0004 35 O1 3d1- -0.1066 0.1002 -0.1495 -0.0128 0.1142 -0.0542 -0.0186 -0.0252 -0.0862 0.1509 36 O23 1s 0.3407 0.6048 -0.0255 0.4993 -0.1705 0.0379 -0.0054 0.0127 -0.1897 -0.1794 37 O23 1s 0.5702 0.8082 -0.0529 0.5771 -0.1841 0.0393 -0.0076 0.0092 -0.0736 -0.4439 38 O23 2px 0.1016 -0.0590 -0.0089 -0.0548 -0.0120 -0.0004 -0.0124 0.0198 -0.0247 -0.0589 39 O23 2px -0.2324 0.2638 0.0229 0.1868 0.0295 0.0247 0.0130 -0.0239 0.0815 0.0153 40 O23 2px 0.1552 0.1715 0.0461 0.0844 -0.0128 0.0424 0.0275 -0.0576 -0.0479 -0.1729 41 O23 2py -0.0110 -0.1604 -0.0035 -0.1738 0.0566 -0.0149 0.0090 -0.0148 0.0712 -0.1010 42 O23 2py -0.0247 0.5655 -0.0142 0.5005 -0.1225 0.0602 -0.0158 0.0229 -0.1359 0.0531 43 O23 2py -0.3181 0.1576 -0.0179 0.1320 -0.0291 0.0407 -0.0188 0.0455 -0.1097 -0.0561 44 O23 2pz 0.0293 -0.0447 0.0989 0.1005 0.0561 0.0126 -0.0013 0.0021 -0.0488 0.3298 45 O23 2pz -0.0415 0.1649 -0.2495 -0.2403 -0.2643 0.0102 -0.0013 -0.0059 0.1937 -1.4727 46 O23 2pz 0.0311 -0.1332 0.4339 0.0456 -0.2258 0.0677 -0.0196 0.0117 0.1576 -1.3339 47 O23 3d2- -0.3777 0.2011 -0.0682 0.3267 -0.1228 -0.0361 0.0196 -0.0338 -0.1105 -0.0715 48 O23 3d1- -0.0281 0.3080 -0.7728 -0.2087 0.2113 -0.0831 0.0320 0.0342 -0.1130 -0.6779 49 O23 3d0 0.5500 0.2653 0.0987 0.0305 0.0397 0.0716 -0.0049 0.0014 -0.0079 0.0463 50 O23 3d1+ 0.1092 0.0609 -0.2720 -0.1066 -0.0119 0.0085 -0.0407 -0.0506 0.0298 -0.5686 51 O23 3d2+ -0.4230 -0.1940 0.0609 -0.1935 0.1205 -0.0281 0.0323 -0.0807 0.2754 0.0392 52 N12 1s -0.0029 0.0369 -0.0399 0.0220 -0.0041 -0.0034 0.0003 0.0010 -0.0232 0.0154 53 N12 2px -0.0204 -0.0857 0.0877 -0.0454 0.0021 0.0034 0.0006 -0.0005 0.0545 -0.0462 54 N12 2px -0.0608 -0.0394 0.0088 -0.0295 -0.0199 0.0142 0.0005 0.0356 0.0804 -0.0776 55 N12 2py 0.0117 -0.1490 0.1630 -0.0938 -0.0017 0.0101 -0.0019 -0.0065 0.1101 -0.1412 56 N12 2py 0.0134 0.0396 0.0103 0.0142 -0.0300 0.0119 -0.0031 -0.0180 0.0106 0.1055 57 N12 2pz 0.0212 -0.1166 0.1142 -0.0676 0.0046 0.0037 -0.0007 -0.0035 0.0686 -0.0951 58 N12 2pz 0.0629 0.0563 -0.0081 0.0081 -0.0423 -0.0006 0.0014 -0.0032 0.0399 -0.0097 59 N3 2py 0.0213 0.0004 0.0040 -0.0066 -0.0025 0.0020 0.0005 0.0010 0.0077 -0.0163 60 N3 2py 0.0580 0.0551 -0.0067 0.0326 0.0036 -0.0062 0.0033 0.0228 -0.0605 0.1361 61 N45 1s 0.0164 0.0106 0.0224 0.0305 -0.0113 0.0009 -0.0004 0.0003 -0.0099 0.0087 62 N45 2px -0.0612 -0.0338 -0.0612 -0.0694 0.0365 -0.0080 -0.0016 -0.0024 0.0246 -0.0012 63 N45 2px -0.0614 -0.0078 -0.0486 -0.0421 0.0796 -0.0211 -0.0289 -0.0012 0.0222 0.1839 64 N45 2py -0.0416 -0.0590 -0.1114 -0.1316 0.0801 -0.0132 0.0033 -0.0017 0.0418 0.0485 65 N45 2py 0.1011 0.0176 -0.0425 -0.0149 0.0770 -0.0091 0.0223 -0.0039 -0.0013 0.0363 66 N45 2pz 0.0185 0.0516 0.0819 0.1044 -0.0439 0.0092 -0.0011 0.0018 -0.0329 -0.0096 67 N45 2pz -0.1619 0.0324 0.0464 0.0435 -0.1067 0.0199 0.0001 -0.0007 -0.0132 -0.1526 68 N6 2py 0.0320 -0.0006 -0.0032 -0.0063 0.0090 -0.0002 -0.0013 -0.0008 -0.0002 0.0272 69 N6 2py 0.1022 0.0140 0.0173 0.0259 -0.0279 0.0091 -0.0214 0.0050 -0.0195 -0.1351 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0001 -0.0048 0.0025 -0.0030 -0.0007 0.0009 -0.0019 -0.0024 0.0013 -0.0011 2 FE1 2py 0.0245 -0.0650 0.0337 -0.0350 0.0299 0.0395 -0.0567 -0.0722 0.0395 0.0278 3 FE1 2py -0.0509 0.1100 -0.1226 0.0286 -0.0388 -0.0806 0.1140 0.1511 -0.0824 -0.0379 4 FE1 2py 0.4310 0.4569 1.7914 0.7428 -0.1375 0.5220 -0.0445 -0.2385 0.0842 -0.1483 5 FE1 2py -0.0089 -0.0635 -0.0865 -0.0591 0.0948 0.1301 0.0387 0.0302 -0.0264 0.0994 6 FE1 3d2- 0.0641 -0.0092 -0.0148 0.0441 -0.0173 0.0829 0.0195 0.0206 -0.0164 0.0197 7 FE1 3d2- -0.3086 -0.0613 -0.0703 -0.2889 0.0718 -0.3472 -0.1211 -0.1252 0.0957 -0.0538 8 FE1 3d2- 0.7393 -0.1557 -0.7856 0.3082 -0.2419 1.0612 0.2979 0.3591 -0.2603 -0.0387 9 FE1 3d1- 0.1308 0.0520 0.0649 0.0694 0.0031 -0.0571 0.0093 0.0160 -0.0083 -0.0265 10 FE1 3d1- -0.5677 -0.3762 -0.4098 -0.4536 0.0137 0.1973 -0.1155 -0.1483 0.0885 0.1281 11 FE1 3d1- 0.6252 0.1051 -0.9095 -0.1315 0.1764 -1.3007 0.1583 0.4578 -0.2028 0.2426 12 FE1 4f3- -0.0004 -0.0013 -0.0001 0.0000 0.0022 -0.0015 0.0159 0.0021 0.0208 0.0025 13 FE1 4f2- 0.0302 0.0574 0.1288 0.0683 0.0286 -0.0043 -0.0007 -0.0091 0.0016 0.0028 14 FE1 4f1- 0.0221 0.0707 0.0452 0.0799 -0.0179 0.0393 0.0060 -0.0019 -0.0002 -0.0059 15 FE2 2py 0.0090 -0.0024 -0.0059 -0.0007 0.0004 -0.0015 -0.0017 -0.0014 0.0011 -0.0029 16 FE2 2py 0.1675 -0.0453 -0.0645 0.0118 0.0297 -0.0783 -0.0404 -0.0289 0.0159 0.0816 17 FE2 2py -0.3017 0.0448 0.1590 -0.0510 -0.0586 0.1515 0.0838 0.0601 -0.0352 -0.1440 18 FE2 2py 1.1841 0.6086 -1.0271 0.6389 0.3819 -0.5432 -0.0640 0.1303 -0.0630 0.4196 19 FE2 2py -0.0679 -0.1855 0.0419 -0.0524 0.0697 -0.1496 0.0616 0.1351 -0.1158 0.3474 20 FE2 3d2- 0.0870 -0.0147 0.0195 0.0268 -0.0993 -0.0624 0.0140 0.0297 -0.0146 0.0089 21 FE2 3d2- -0.3741 -0.0291 -0.0632 -0.1728 0.3743 0.2358 -0.0798 -0.1451 0.0765 0.0057 22 FE2 3d2- 0.4208 -0.2431 0.3679 0.3214 -1.2506 -0.7244 0.2375 0.3621 -0.1841 -0.4166 23 FE2 3d1- -0.2037 -0.0489 -0.0259 -0.0167 -0.0322 -0.0551 -0.0163 -0.0077 0.0078 0.0285 24 FE2 3d1- 0.7860 0.3278 0.0935 0.1720 0.1228 0.2216 0.1192 0.1041 -0.0759 -0.1092 25 FE2 3d1- -0.3540 0.3202 -1.2010 0.5784 -0.3546 -1.2974 -0.3177 -0.1246 0.1481 -0.1301 26 FE2 4f3- -0.0004 0.0001 0.0009 0.0001 0.0000 0.0000 -0.0076 -0.0061 -0.0183 0.0015 27 FE2 4f2- -0.0686 -0.0755 0.0397 -0.0504 -0.0474 0.0079 0.0097 0.0086 -0.0050 0.0024 28 FE2 4f1- 0.0488 0.0836 -0.0246 0.0663 -0.0077 -0.0210 0.0013 0.0077 -0.0025 0.0008 29 H23 1s 0.0075 1.4093 0.0975 -1.1043 -0.3393 0.0953 0.3486 0.3805 -0.2253 0.0697 30 H23 1s -0.8471 1.0133 0.5000 2.8133 0.4421 0.1478 0.6212 0.7811 -0.4959 -0.5347 31 O1 2py 0.0756 0.0550 -0.0538 0.0973 -0.2758 0.0337 -0.1117 0.0325 0.1262 -0.2293 32 O1 2py -0.2224 -0.1874 0.1059 -0.3483 0.7102 -0.0955 0.2801 -0.0496 -0.3211 0.6749 33 O1 2py -0.4281 0.1373 0.0113 -0.3263 -0.0701 -0.0281 -0.4023 0.1130 0.5910 -0.7159 34 O1 3d2- 0.1093 0.0772 0.0561 0.1131 0.0456 -0.0295 -0.0243 -0.0826 0.0008 -0.0094 35 O1 3d1- 0.0211 0.0064 -0.0506 0.0040 -0.0287 -0.1053 0.0211 0.0066 0.0369 -0.0091 36 O23 1s 1.2895 0.3125 0.3625 0.3516 -0.0279 -0.1697 -0.6447 -0.8002 0.4789 -0.0754 37 O23 1s 2.0485 0.6398 0.7951 0.4874 -0.0279 -0.3686 -1.4768 -1.8543 1.1112 -0.1005 38 O23 2px -0.0637 -0.3339 -0.0221 -0.3951 0.2240 -0.0261 -0.1976 0.0818 0.1684 0.2744 39 O23 2px 0.4521 1.3524 0.2689 1.2907 -0.6576 0.1322 0.5942 -0.0564 -0.4944 -0.8615 40 O23 2px 0.5696 0.1247 0.1154 0.5405 -0.1416 0.2029 -0.0768 1.1657 0.2807 0.5168 41 O23 2py 0.0531 -0.4578 -0.2146 -0.4859 -0.2254 -0.0368 -0.1621 -0.3656 0.1021 -0.0415 42 O23 2py 0.3131 1.9480 0.8420 1.5309 0.4305 0.1651 0.6425 1.1619 -0.4271 0.0144 43 O23 2py 0.1622 0.5213 -0.0686 0.2896 -0.6991 0.1657 0.4610 -0.1038 -0.4915 -0.9618 44 O23 2pz 0.1872 0.1687 -0.5454 0.0142 0.1156 -0.0383 -0.0583 -0.0221 0.0273 -0.0254 45 O23 2pz -0.5350 -0.4009 1.9118 0.0731 -0.3410 0.2530 0.1781 0.0364 -0.0773 0.0180 46 O23 2pz 0.0391 0.5009 -0.6576 0.1498 -0.4036 -1.0391 -0.2442 -0.1868 0.2400 -0.6571 47 O23 3d2- 0.4954 -0.6021 0.0521 0.3625 0.1829 -0.0572 -0.1286 -0.0871 0.0896 0.0418 48 O23 3d1- -0.0959 0.0643 0.0604 0.0969 0.0023 0.0322 -0.0318 -0.0094 -0.0295 -0.0403 49 O23 3d0 0.1183 0.6014 0.1173 -0.0982 0.0554 0.0131 0.1062 0.1218 -0.0775 0.1198 50 O23 3d1+ -0.0774 0.0239 0.0875 0.0507 0.0393 0.1321 0.0589 -0.0069 0.0606 -0.0080 51 O23 3d2+ -0.1616 0.4334 0.0474 -0.0769 -0.0383 0.0040 -0.0162 0.0563 0.0415 -0.0171 52 N12 1s -0.0382 0.0030 0.0049 -0.0231 0.0215 -0.0176 -0.0109 -0.0013 -0.0008 -0.0001 53 N12 2px 0.0787 -0.0152 -0.2045 0.0445 -0.1433 0.4514 -0.4766 0.3938 -0.3169 0.2088 54 N12 2px -0.1322 0.0914 0.2870 -0.0284 0.0253 -0.1296 -0.5384 0.1271 -0.2349 0.2858 55 N12 2py 0.1375 0.0313 0.1015 0.0900 -0.1137 0.1442 0.2423 -0.3593 0.2578 0.1967 56 N12 2py -0.2265 0.0530 0.3748 -0.0158 -0.1089 0.0500 0.0472 -0.4847 0.3823 0.1458 57 N12 2pz 0.1182 -0.0798 -0.2133 -0.1130 0.2074 -0.4855 0.1272 0.3189 -0.1844 -0.3737 58 N12 2pz -0.1751 -0.0136 0.2597 -0.0047 0.1228 0.1215 -0.0259 -0.0590 0.0171 -0.4739 59 N3 2py -0.0124 0.0464 0.2897 0.0006 0.0516 -0.1745 -0.4758 -0.0233 -0.0190 -0.1445 60 N3 2py -0.0130 -0.0231 0.0112 0.0112 -0.1012 0.2428 -0.3576 -0.0474 -0.0624 -0.2435 61 N45 1s -0.0273 0.0056 -0.0016 -0.0224 0.0259 0.0099 0.0014 -0.0001 0.0050 -0.0130 62 N45 2px 0.0278 -0.0654 0.0927 0.0235 -0.2881 -0.1790 0.0824 0.4951 0.4813 0.3329 63 N45 2px 0.0199 0.1169 -0.0801 -0.0731 0.3531 0.2114 -0.0003 0.2134 0.4732 0.4414 64 N45 2py 0.1146 0.0354 -0.0821 0.0702 -0.0710 -0.1228 -0.1201 -0.3026 -0.2453 0.2223 65 N45 2py -0.0855 0.1918 -0.3956 0.1170 0.1904 -0.1074 -0.2810 -0.4082 -0.0711 0.1731 66 N45 2pz -0.0528 0.1696 -0.2658 0.1721 -0.1206 -0.3270 -0.2088 -0.1567 0.1358 0.4571 67 N45 2pz -0.0183 -0.1024 0.2640 -0.1028 0.0111 0.2549 0.0219 0.0294 -0.0428 0.5825 68 N6 2py 0.0358 0.0697 -0.1079 0.0086 0.2350 0.1357 -0.1060 0.0055 0.4356 -0.2043 69 N6 2py -0.0535 -0.0160 -0.1212 0.1131 -0.1991 -0.1981 -0.0494 0.0480 0.3323 -0.3275 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0006 0.0051 0.0033 0.0083 -0.0042 0.0060 0.0064 0.0216 -0.0243 -0.0193 2 FE1 2py 0.0108 -0.1387 -0.0446 -0.1859 0.0427 -0.0377 0.0002 -0.0076 0.0005 0.0095 3 FE1 2py -0.0187 0.2711 0.0841 0.4447 -0.0946 0.0938 0.0075 0.0335 -0.0252 -0.0485 4 FE1 2py 0.0806 -0.9968 -0.8139 -2.3885 0.7738 -0.2933 0.0440 -0.2256 -0.0162 0.4968 5 FE1 2py 0.0723 -0.6717 -0.2079 -0.4909 0.5052 0.3510 -0.2643 0.0216 0.5703 -0.2948 6 FE1 3d2- -0.0082 0.0266 0.0133 -0.0382 -0.0340 0.0664 -0.0020 -0.0113 0.0151 -0.0012 7 FE1 3d2- 0.0461 -0.1636 -0.0511 0.2448 0.1863 -0.3934 0.0157 0.0551 -0.0938 0.0040 8 FE1 3d2- -0.1133 0.4412 -0.0542 -0.1022 -1.6109 2.7794 -0.0046 0.0992 0.1522 -0.1986 9 FE1 3d1- -0.0022 0.0251 0.0058 0.0072 0.0176 -0.0457 -0.0086 -0.0011 0.0214 -0.0063 10 FE1 3d1- 0.0186 -0.1640 -0.0286 0.0367 -0.1400 0.2220 0.0503 0.0149 -0.1350 0.0206 11 FE1 3d1- 0.0189 0.2022 0.6373 2.1516 1.2355 -1.1077 -0.0570 -0.2889 0.3004 -0.3140 12 FE1 4f3- 0.0294 0.0051 0.0022 -0.0022 -0.0017 0.0013 -0.0204 -0.0037 -0.0065 0.0018 13 FE1 4f2- -0.0073 0.0052 0.0137 -0.0779 0.0113 -0.0178 -0.0034 0.0100 0.0007 0.0055 14 FE1 4f1- 0.0013 -0.0142 -0.0053 -0.0438 -0.0086 -0.0034 0.0061 -0.0170 -0.0078 0.0106 15 FE2 2py 0.0008 -0.0047 -0.0104 -0.0017 0.0096 0.0013 0.0013 0.0275 -0.0192 -0.0025 16 FE2 2py -0.0268 0.0657 0.2180 0.0327 -0.0781 0.0109 0.0000 -0.0104 0.0014 -0.0096 17 FE2 2py 0.0516 -0.1120 -0.4699 -0.0682 0.1780 -0.0300 0.0033 0.0483 -0.0230 0.0299 18 FE2 2py -0.2213 0.6274 1.9415 0.8185 -0.8523 0.4218 0.0475 -0.3219 0.0027 -0.3326 19 FE2 2py -0.1620 0.4869 0.6238 0.0619 -0.2117 0.5479 0.0210 0.2753 0.0147 0.3326 20 FE2 3d2- 0.0003 -0.0333 0.0150 -0.0154 0.0689 0.0458 -0.0012 -0.0069 0.0106 0.0124 21 FE2 3d2- -0.0049 0.1574 -0.0730 0.0594 -0.3732 -0.2657 0.0072 0.0290 -0.0624 -0.0701 22 FE2 3d2- 0.0086 -0.3387 0.1041 -0.1596 2.5623 1.1366 -0.0559 0.3426 0.1272 0.2464 23 FE2 3d1- -0.0070 0.0132 0.0335 0.0003 0.0318 0.0113 0.0027 -0.0042 -0.0102 -0.0171 24 FE2 3d1- 0.0387 -0.0921 -0.1793 0.0258 -0.1763 -0.0221 -0.0146 0.0024 0.0708 0.0947 25 FE2 3d1- -0.1526 0.0140 2.0528 0.6423 1.1813 0.4494 -0.0520 0.3342 -0.1241 -0.6086 26 FE2 4f3- 0.0198 0.0036 0.0008 -0.0004 -0.0009 0.0004 0.0167 0.0029 0.0072 -0.0012 27 FE2 4f2- 0.0010 0.0213 -0.0432 0.0060 0.0119 -0.0078 0.0043 -0.0130 -0.0028 0.0083 28 FE2 4f1- -0.0007 -0.0068 0.0285 0.0064 -0.0068 -0.0033 0.0029 -0.0159 -0.0019 -0.0057 29 H23 1s -0.0124 0.2054 -0.0319 0.0510 0.1835 0.6600 -0.2380 0.1593 0.5852 0.0818 30 H23 1s 0.0450 -0.1828 -0.6089 0.3353 -0.0992 -0.8355 1.0865 -0.7433 -2.4888 -0.2487 31 O1 2py 0.2110 0.0548 0.0375 -0.0490 -0.0649 -0.0249 -0.0068 0.0288 0.0170 -0.0053 32 O1 2py -0.5577 -0.1350 -0.1833 0.2685 0.1961 -0.0707 0.0407 -0.1658 -0.0549 0.0308 33 O1 2py 1.5138 0.4042 -0.4755 0.6333 -0.6623 -2.1455 0.0073 0.0194 -0.2685 -0.0680 34 O1 3d2- -0.1152 -0.0570 0.1205 -0.1585 0.0205 0.0842 -0.0101 0.0266 0.0085 -0.0023 35 O1 3d1- 0.0006 -0.0126 0.0795 0.0571 0.1268 -0.0173 -0.0486 0.0079 -0.0199 0.0050 36 O23 1s -0.0786 -0.2345 1.0522 -1.2328 -0.3340 -0.5975 -0.0635 0.0212 0.0216 -0.0266 37 O23 1s -0.1883 -0.5507 2.4971 -3.0628 -0.7062 -1.2945 -0.3136 0.2018 0.3695 -0.0399 38 O23 2px 0.3211 0.0021 0.0264 0.0248 0.0431 -0.0212 0.0290 -0.0338 -0.0346 -0.0032 39 O23 2px -0.8859 -0.0053 0.0333 -0.3404 -0.1141 0.2829 -0.0763 0.1422 0.0690 0.0036 40 O23 2px 2.1811 0.1358 0.3036 -0.3796 0.6075 2.0198 0.5381 -0.5331 -1.1391 -0.0390 41 O23 2py -0.1873 -0.0328 0.0342 -0.0235 -0.0651 -0.1258 0.0027 -0.0084 -0.0337 -0.0125 42 O23 2py 0.4886 0.1168 -0.0630 -0.1468 0.2246 0.4635 0.0352 -0.0651 0.0369 0.0581 43 O23 2py -1.2103 0.0259 -1.0908 0.8955 -0.3456 -1.1131 1.1582 -0.8560 -2.5421 -0.2097 44 O23 2pz 0.0655 -0.4190 0.0325 0.1984 -0.0493 0.0621 -0.0038 -0.0035 0.0137 -0.0288 45 O23 2pz -0.1806 1.1842 -0.3956 -1.0640 0.3229 -0.3379 0.0150 0.0286 -0.0391 0.2078 46 O23 2pz 0.6611 -4.0323 -0.9949 0.2942 3.6174 -1.0661 -0.2045 -0.0840 0.3769 0.0526 47 O23 3d2- 0.0923 -0.0324 0.0526 -0.0549 -0.0136 -0.1146 -0.0046 -0.0201 0.0203 0.0072 48 O23 3d1- 0.0204 -0.1463 -0.0880 -0.1038 0.1160 -0.0303 0.0353 0.0063 0.0397 -0.0047 49 O23 3d0 -0.0038 0.0067 0.0236 0.0074 -0.0148 -0.0943 -0.0049 -0.0696 0.0432 0.0208 50 O23 3d1+ 0.0152 -0.0680 -0.1426 -0.1291 -0.0821 0.0058 -0.0845 -0.0362 -0.0123 0.0044 51 O23 3d2+ 0.1555 -0.0040 0.1374 -0.1634 0.0346 0.1763 -0.0113 0.0425 0.0008 -0.0072 52 N12 1s -0.0060 0.0202 0.0361 0.0818 0.0189 0.0427 0.3065 0.3964 -1.0235 0.5932 53 N12 2px -0.2260 0.0711 0.1129 -0.0372 0.2764 -0.2349 -0.6153 0.2266 -0.1916 -0.0122 54 N12 2px -0.3143 -0.0363 0.1758 0.0208 0.7063 -0.9972 0.9537 -0.3693 0.1529 0.1174 55 N12 2py 0.1305 -0.0463 0.0658 0.4737 0.0574 0.1875 0.3007 0.2322 0.0578 -0.0285 56 N12 2py 0.2125 -0.3264 -0.0513 -0.0638 0.1967 -0.0822 -0.3616 -0.3062 -0.3178 0.2415 57 N12 2pz -0.0073 0.0780 -0.1422 -0.3691 -0.2337 0.0727 0.1495 -0.3484 -0.1859 0.2073 58 N12 2pz -0.0201 0.1084 -0.2370 -0.9733 -0.6974 0.2472 -0.1253 0.6096 -0.0003 -0.1388 59 N3 2py -0.1036 -0.1209 -0.0975 0.3345 -0.1881 0.2903 -0.2983 -0.2474 -0.0714 0.0595 60 N3 2py -0.1417 -0.2027 -0.2173 -0.0043 -0.4962 0.7862 0.4193 0.4397 0.1328 -0.0914 61 N45 1s 0.0049 -0.0334 -0.0660 -0.0264 0.0363 0.0195 0.0794 0.0172 -0.5364 -1.2730 62 N45 2px -0.3405 -0.2339 -0.1094 -0.0448 -0.2989 -0.0403 0.3411 0.5053 0.1607 -0.1418 63 N45 2px -0.3230 -0.1744 -0.1636 0.0030 -1.0326 -0.3941 -0.4655 -0.8868 -0.3062 0.1090 64 N45 2py 0.1903 0.2971 -0.4898 -0.1328 0.1404 0.1353 -0.2568 0.0264 -0.1433 -0.0980 65 N45 2py 0.1330 0.3706 0.1238 0.0111 -0.2122 -0.0215 0.3776 -0.0741 0.1244 -0.1408 66 N45 2pz -0.0315 0.2180 -0.4369 -0.1548 -0.1255 0.0212 -0.1123 0.4518 0.0795 0.1367 67 N45 2pz -0.0030 0.2824 -0.9375 -0.2943 -0.5267 0.0610 0.1702 -0.6904 -0.0282 0.1032 68 N6 2py -0.2246 0.2737 -0.1775 -0.0136 0.3326 0.0800 0.2917 -0.2917 0.1163 0.0194 69 N6 2py -0.2439 0.2676 0.1725 0.0155 0.7842 0.3278 -0.4393 0.5348 -0.1583 -0.0786 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0267 0.0341 -0.0264 -0.0447 0.0878 0.0752 -0.6343 0.8730 -0.6141 2 FE1 2py -0.0022 0.0044 -0.0050 -0.0145 0.0184 0.0505 -0.4268 0.5964 -0.4412 3 FE1 2py -0.0312 0.0347 -0.0212 -0.0199 0.0778 -0.0346 0.2367 -0.3466 0.3011 4 FE1 2py 0.0298 0.0180 0.0997 0.1547 -0.6418 -0.6731 -0.0360 0.1688 -0.6636 5 FE1 2py 0.1125 -0.1523 -0.0380 0.0360 0.1717 2.1717 1.8484 -0.2986 -2.2683 6 FE1 3d2- -0.0004 -0.0010 0.0012 0.0051 -0.0037 0.0025 0.0031 -0.0010 -0.0023 7 FE1 3d2- 0.0157 -0.0131 0.0163 -0.0453 0.0320 -0.0100 -0.0148 0.0152 0.0121 8 FE1 3d2- -0.4015 0.5401 -1.3365 0.5286 0.2302 -0.6254 -0.3900 -0.0146 0.6399 9 FE1 3d1- -0.0027 0.0008 0.0040 -0.0003 -0.0028 0.0042 0.0008 -0.0039 -0.0025 10 FE1 3d1- 0.0234 -0.0113 -0.0648 0.0128 0.0365 -0.0166 -0.0140 0.0337 0.0269 11 FE1 3d1- -0.1801 0.0538 1.1633 -0.6542 0.5077 -0.2865 -0.2129 0.0243 0.5631 12 FE1 4f3- 0.0125 0.0113 0.0003 0.0001 -0.0005 0.0002 -0.0009 0.0001 0.0010 13 FE1 4f2- 0.0066 -0.0071 -0.0072 0.0024 -0.0066 0.0000 -0.0037 -0.0002 0.0002 14 FE1 4f1- 0.0014 -0.0005 0.0093 -0.0031 0.0018 -0.0026 -0.0004 -0.0021 -0.0010 15 FE2 2py -0.0160 0.0232 0.0115 0.0853 -0.0010 0.0709 0.6890 0.8790 0.5458 16 FE2 2py -0.0048 0.0048 0.0025 0.0171 -0.0037 0.0496 0.4627 0.6013 0.3947 17 FE2 2py -0.0096 0.0195 0.0098 0.0712 0.0110 -0.0364 -0.2541 -0.3508 -0.2739 18 FE2 2py -0.1778 0.1619 -0.0001 -0.5458 -0.0613 -0.5908 0.1046 0.2182 0.5671 19 FE2 2py -0.1394 0.1083 -0.0795 -0.0024 -0.0388 1.7311 -1.9497 0.0280 2.4120 20 FE2 3d2- -0.0022 0.0006 0.0024 -0.0047 0.0036 0.0007 -0.0034 -0.0001 0.0034 21 FE2 3d2- 0.0271 -0.0225 -0.0274 0.0282 -0.0346 0.0052 0.0144 0.0083 -0.0163 22 FE2 3d2- -0.4494 0.5002 1.0547 -0.1502 0.6317 -0.5011 0.4484 -0.1037 -0.6209 23 FE2 3d1- 0.0033 -0.0030 0.0061 0.0042 0.0029 -0.0014 0.0015 0.0024 -0.0051 24 FE2 3d1- -0.0193 0.0188 -0.0662 -0.0145 -0.0232 -0.0054 -0.0103 -0.0214 0.0306 25 FE2 3d1- -0.1894 0.1278 0.9807 -0.6563 0.4570 0.3088 -0.2706 0.0218 0.6744 26 FE2 4f3- 0.0157 0.0125 0.0000 -0.0005 -0.0004 -0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- -0.0015 0.0023 -0.0069 0.0010 -0.0013 0.0015 -0.0042 0.0001 0.0012 28 FE2 4f1- 0.0001 0.0002 -0.0042 0.0036 -0.0012 -0.0012 0.0015 -0.0007 0.0025 29 H23 1s 0.3606 -0.4977 0.0468 0.1782 0.1807 0.0944 -0.0512 -0.0339 0.0480 30 H23 1s -2.0190 2.7121 -0.2041 -0.9425 -1.1215 -1.8484 0.2995 -0.0898 -0.2672 31 O1 2py 0.0049 -0.0090 -0.0065 -0.0052 -0.0094 -0.0170 -0.0015 0.0019 0.0035 32 O1 2py -0.0452 -0.0017 0.0505 0.0293 0.0612 0.1488 0.0104 -0.0221 -0.0140 33 O1 2py 0.5869 0.0054 0.0692 -0.2937 -0.5136 -1.0213 -0.0004 0.0807 -0.0339 34 O1 3d2- -0.0151 -0.0196 -0.0048 0.0002 -0.0055 0.0259 0.0000 0.0062 -0.0009 35 O1 3d1- -0.0055 0.0052 0.0404 -0.0140 0.0095 -0.0015 0.0096 0.0005 0.0034 36 O23 1s 0.2505 -0.3035 0.0400 -0.1379 -0.2598 0.3811 -0.0100 0.0399 0.0130 37 O23 1s 1.0123 -1.2677 0.1779 -0.2577 -0.6940 1.3374 -0.0780 0.2223 0.0140 38 O23 2px -0.0008 0.0004 0.0089 0.0094 0.0173 0.0225 0.0009 0.0239 -0.0072 39 O23 2px -0.1391 0.0665 -0.0652 -0.0849 -0.1757 -0.2326 0.0092 -0.0582 0.0059 40 O23 2px -0.8065 2.3442 -0.1329 -0.2283 -0.0373 -1.7661 0.1573 -0.0135 -0.0994 41 O23 2py 0.0197 -0.0179 0.0023 0.0071 0.0120 0.0045 -0.0020 0.0455 -0.0058 42 O23 2py -0.1841 0.2768 -0.0057 -0.1053 -0.1836 -0.1010 0.0357 -0.1466 -0.0119 43 O23 2py -2.2046 2.2524 -0.1639 -0.8408 -1.0957 -5.1302 0.2981 0.1405 -0.2904 44 O23 2pz 0.0032 -0.0110 -0.0444 -0.0435 0.0245 0.0063 -0.0120 0.0053 0.0183 45 O23 2pz -0.0033 0.0416 0.2948 0.3377 -0.2611 -0.0159 -0.0299 -0.0268 -0.1907 46 O23 2pz 0.2086 -0.3842 0.7782 -1.3361 1.1711 -0.0372 1.5708 -0.1559 -2.2221 47 O23 3d2- 0.0164 0.0158 0.0061 -0.0034 -0.0044 0.0206 0.0031 -0.0069 0.0052 48 O23 3d1- 0.0130 -0.0183 0.0072 -0.0010 0.0018 -0.0050 0.0361 -0.0124 -0.0339 49 O23 3d0 0.0346 -0.0474 0.0203 -0.0136 -0.0175 -0.0023 -0.0026 0.0017 0.0074 50 O23 3d1+ 0.0111 -0.0104 -0.0411 0.0178 -0.0086 -0.0009 0.0080 -0.0078 -0.0222 51 O23 3d2+ 0.0359 0.0255 -0.0067 -0.0023 -0.0038 0.0191 -0.0025 0.0111 -0.0025 52 N12 1s 0.4826 -0.4507 -0.1415 0.0986 -0.0738 0.1745 0.1647 -0.0416 -0.2100 53 N12 2px 0.3415 0.2949 -0.3902 0.0722 0.0548 -0.0390 -0.0076 -0.0080 0.0013 54 N12 2px -0.5575 -0.6269 1.1877 -0.2916 -0.1796 0.0518 -0.0479 0.0683 -0.0010 55 N12 2py -0.1511 -0.2035 0.0071 0.1063 -0.5207 0.1066 0.0548 0.0116 -0.1181 56 N12 2py 0.3716 0.2742 -0.0464 -0.2193 1.0896 -0.7131 -0.3583 0.0370 0.4905 57 N12 2pz 0.0773 -0.0939 0.2906 -0.1402 0.5319 0.0837 0.0526 -0.0097 -0.0285 58 N12 2pz -0.0683 0.1596 -0.8869 0.4996 -1.3449 -0.5641 -0.3929 0.1019 0.2345 59 N3 2py 0.2026 0.1424 0.3605 -0.0309 -0.2965 0.0874 0.0229 0.0139 -0.0487 60 N3 2py -0.3549 -0.2430 -1.1010 0.1843 0.6884 -0.4081 -0.1126 -0.0427 0.2186 61 N45 1s 0.2800 -0.3013 0.1944 -0.0175 0.0387 0.1333 -0.1720 -0.0205 0.2075 62 N45 2px 0.3919 0.3923 0.3040 -0.0522 0.1002 -0.0284 0.0187 -0.0096 -0.0069 63 N45 2px -0.5481 -0.8247 -0.9446 0.1509 -0.3755 0.0133 0.0257 0.0713 -0.0179 64 N45 2py -0.1983 -0.2952 -0.0771 -0.5005 -0.0811 0.0907 -0.0415 0.0195 0.1030 65 N45 2py 0.4025 0.4610 0.2263 1.0260 0.1692 -0.6258 0.3649 -0.0210 -0.5120 66 N45 2pz -0.0617 0.0129 0.1352 -0.6292 -0.0290 -0.0556 0.0727 -0.0002 -0.0378 67 N45 2pz 0.1336 -0.0344 -0.5814 1.4962 -0.0931 0.4073 -0.4387 -0.0358 0.2572 68 N6 2py 0.3264 0.1029 -0.2863 -0.2520 -0.1284 0.0721 -0.0372 0.0191 0.0622 69 N6 2py -0.6479 -0.0974 0.9015 0.4713 0.4124 -0.3273 0.1618 -0.0745 -0.2520 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1182 2.3127 0.4669 0.9332 1.8308 3.6602 0.0627 0.0314 0.0627 0.0312 2px 2.0861 2.2100 0.0000 0.0000 1.5310 3.6188 0.6096 0.3481 0.5647 1.1672 2pz 2.2724 2.4565 0.0000 0.0000 1.6579 3.2935 1.2601 1.5782 1.1539 0.5861 3d0 1.9629 1.0533 0.0000 0.0000 0.0050 0.0099 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1171 1.2410 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0532 1.1065 0.0000 0.0000 0.0075 0.0088 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0856 2.1925 0.0000 0.0000 1.9073 3.2403 1.8354 -0.0141 1.7306 -0.0183 3d2- 1.0409 1.1056 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1275 1.2312 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8793 14.9235 0.4669 0.9332 6.9496 13.8578 3.7679 1.9436 3.5120 1.7663 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17749485 0.00000000 -6.34852461 Total nuclear -0.00113384 0.00000000 3.96842458 Total 0.17636101 0.00000000 -2.38010003 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.63861772 0.00000000 0.91449619 -214.66329656 0.00000000 -454.60869953 Total nuclear 184.04612900 0.00000000 -0.00015248 184.03777158 0.00000000 457.33693151 Total -30.59248872 0.00000000 0.91434371 -30.62552498 0.00000000 2.72823198 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.99738033 0.00000000 1.37174428 119.96036206 0.00000000 -239.95774239 Total nuclear -136.64122255 0.00000000 -0.00022872 -136.65375867 0.00000000 273.29498122 Total -16.64384222 0.00000000 1.37151556 -16.69339661 0.00000000 33.33723883 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations18171.5027872.69 Properties 924.22 1066.13 Gradients 0.00 0.00 Total time21176.9136036.94 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 38.91 4.00 77.81 2.00 38.91 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 200.79 27.00 174.40 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18698.0025339512.23 8864.0011677233.84 60 LUSCR2 22974.69 3952.00 856311.55 126.00 21535.78 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37355.0028754595.09 13784.0011963333.06 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1653.84 0.08 SIGMA1 14163 12.97 0.00 CNTRCT 390 211.57 0.01 SBDIAG 1 7386.81 0.35 PCG 1 469.20 0.02 SIGMA 13 10003.82 0.47 DIADNS 26 527.18 0.02 TRDNS2O 1 299.66 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 21176.92 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 21:21:45 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 21:21:45 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe52/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe72 Taches=automolcas CurrDir=/home/yannick/calculs/Fe72 WorkDir=/work1/yannick/Fe72/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe72/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: automolcas at Sat Dec 28 11:03:10 CET 2002 Input File: /home/yannick/calculs/Fe72/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link ONEREL /work1/yannick/Fe72/molcas/Fe72.OneRel Making symbolic link COMREL /work1/yannick/Fe72/molcas/Fe72.ComRel Making symbolic link BASINT /work1/yannick/Fe72/molcas/Fe72.BasInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link SYMINFO /work1/yannick/Fe72/molcas/Fe72.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe72/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe72/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe72/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe72/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe72/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe72/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe72/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe72/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe72/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe72/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe72/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: seward at Sat Dec 28 11:03:11 CET 2002 Input File: yannick.temp_interpret.32371 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 11:03:11 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.1889725989 H23 -2.4500297442 -4.2435686800 0.1889725989 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.1889725989 O23 -1.4874033256 -2.5760744676 0.1889725989 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.188973 2.593000 0.000000 0.100000 4 H23 -2.450030 -4.243569 0.188973 -1.296500 -2.245600 0.100000 5 H23 -2.450030 4.243569 0.188973 -1.296500 2.245600 0.100000 6 O1 2.974618 0.000000 0.188973 1.574100 0.000000 0.100000 7 O23 -1.487403 -2.576074 0.188973 -0.787100 -1.363200 0.100000 8 O23 -1.487403 2.576074 0.188973 -0.787100 1.363200 0.100000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.365107 5.529807 0.000000 4 H23 5.365101 5.529801 8.487148 0.000000 5 H23 5.365101 5.529801 8.487148 8.487137 0.000000 6 O1 3.690819 3.926389 1.925442 6.887284 6.887284 0.000000 7 O23 3.690843 3.926412 6.887368 1.925406 6.887248 5.152261 8 O23 3.690843 3.926412 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.334504 9.473948 6.334554 5.609309 10 N12 4.157378 7.928509 6.334504 6.334554 9.473948 5.609309 11 N3 4.157432 7.928538 9.474012 6.334534 6.334534 7.848145 12 N45 7.928509 4.157378 6.614691 9.663534 6.614739 5.923897 13 N45 7.928509 4.157378 6.614691 6.614739 9.663534 5.923897 14 N6 7.928538 4.157432 9.663597 6.614721 6.614721 8.075988 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.848115 5.609399 0.000000 10 N12 5.609399 7.848115 5.847568 0.000000 11 N3 5.609309 5.609309 5.847684 5.847684 0.000000 12 N45 8.075958 5.923982 9.599808 11.240568 11.240628 0.000000 13 N45 5.923982 8.075958 11.240568 9.599808 11.240628 5.847568 14 N6 5.923896 5.923896 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.839093 2.926248 0.000000 4 H23 2.839090 2.926245 4.491206 0.000000 5 H23 2.839090 2.926245 4.491206 4.491200 0.000000 6 O1 1.953097 2.077756 1.018900 3.644594 3.644594 0.000000 7 O23 1.953110 2.077768 3.644639 1.018881 3.644575 2.726459 8 O23 1.953110 2.077768 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.352075 5.013398 3.352102 2.968319 10 N12 2.199990 4.195587 3.352075 3.352102 5.013398 2.968319 11 N3 2.200019 4.195602 5.013432 3.352091 3.352091 4.153060 12 N45 4.195587 2.199990 3.500344 5.113722 3.500369 3.134791 13 N45 4.195587 2.199990 3.500344 3.500369 5.113722 3.134791 14 N6 4.195602 2.200019 5.113756 3.500360 3.500360 4.273629 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.153044 2.968367 0.000000 10 N12 2.968367 4.153044 3.094400 0.000000 11 N3 2.968318 2.968318 3.094461 3.094461 0.000000 12 N45 4.273613 3.134837 5.080000 5.948253 5.948285 0.000000 13 N45 3.134837 4.273613 5.948253 5.080000 5.948285 3.094400 14 N6 3.134791 3.134791 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.70466001 au Total Nuclear Potential Energy 375.70466001 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992726 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 55.48 0.02 ONEEL_ 11 130.89 0.04 M1INT 336 0.21 0.00 DRV2EL 1 2420.84 0.75 SORT2 1 599.86 0.19 - - - - - - - - - - - - - - - - - - - - - - - - Total 3213.64 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2420.82 k2 3.23 Seward 3213.64 Communication 0.00 Elapsed times: 1 k4 4682.01 k2 3.35 Seward 20810.98 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70850. AO_ShlQ_Proc 70680. AO_ShlQ_Skip 170. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sat Dec 28 11:37:53 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link EXTRACT /work1/yannick/Fe72/molcas/Fe72.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link VBWFN /work1/yannick/Fe72/molcas/Fe72.VbWfn Making symbolic link TRAINT /work1/yannick/Fe72/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe72/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe72/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe72/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe72/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe72/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe72/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe72/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe72/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe72/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe72/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe72/molcas/Fe72.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe72/molcas/Fe72.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe72/molcas/Fe72.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe72/molcas/Fe72.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe72/molcas/Fe72.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe72/molcas/Fe72.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe72/molcas/Fe72.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe72/molcas/Fe72.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe72/molcas/Fe72.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe72/molcas/Fe72.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe72/molcas/Fe72.GV.off Making symbolic link GV1.off /work1/yannick/Fe72/molcas/Fe72.GV1.off Existing file returncode --- Start Module: rasscf at Sat Dec 28 11:37:55 CET 2002 Input File: yannick.temp_interpret.5092 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 11:37:55 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 11:03:17 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.18897 4 H23 -2.45003 -4.24357 0.18897 5 O1 2.97462 0.00000 0.18897 6 O23 -1.48740 -2.57607 0.18897 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.18897 12 O23 -1.48740 2.57607 0.18897 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.704660 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 7 1 -303.60202699 0.00E+00 9 113 1 0.53E-01 -0.75E-02 0.95 0.00 SX NO 13.03 2 39 6 1 -303.60330280 -0.13E-02 11 46 1 -0.69E-02 -0.55E-02 0.95 1.73 LS YES 6.71 3 1 6 1 -303.60360920 -0.31E-03 9 113 1 -0.37E-01 -0.62E-02 0.95 1.08 QN YES 6.71 4 1 6 1 -303.60376852 -0.16E-03 9 113 1 -0.78E-02 -0.31E-02 0.95 1.50 LS YES 6.69 5 3 6 1 -303.60378939 -0.21E-04 9 113 1 0.69E-02 0.45E-02 0.95 1.01 QN YES 6.63 6 3 6 1 -303.60381336 -0.24E-04 9 113 1 0.47E-02 0.19E-02 0.95 1.42 LS YES 7.05 7 1 6 1 -303.60381564 -0.23E-05 9 113 1 0.38E-02 -0.35E-02 0.95 0.99 QN YES 5.51 8 4 5 1 -303.60381895 -0.33E-05 16 27 1 -0.37E-03 -0.16E-02 0.95 1.45 LS YES 6.79 9 1 5 1 -303.60381932 -0.37E-06 9 113 1 -0.20E-02 0.23E-02 0.95 1.02 QN YES 7.74 10 6 5 1 -303.60381995 -0.63E-06 9 113 1 -0.75E-03 0.15E-02 0.95 1.67 LS YES 7.74 11 1 5 1 -303.60382008 -0.13E-06 16 104 1 -0.15E-03 0.98E-03 0.95 1.08 QN YES 7.66 12 6 5 1 -303.60382016 -0.80E-07 9 113 1 0.16E-03 0.51E-03 0.95 1.52 LS YES 6.64 13 1 4 1 -303.60382018 -0.13E-07 9 113 1 0.20E-03 -0.22E-03 0.95 1.14 QN YES 6.26 14 8 4 1 -303.60382019 -0.13E-07 16 104 1 0.23E-04 0.19E-03 0.95 1.41 QN YES 6.54 15 6 4 1 -303.60382019 -0.53E-08 9 113 1 -0.53E-04 -0.84E-04 0.95 1.21 QN YES 6.79 Convergence after 15 iterations 16 6 4 1 -303.60382019 -0.11E-08 9 113 1 -0.22E-04 -0.84E-04 0.95 1.21 QN YES 7.01 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.603820 conf/sym 111111 2222 Coeff Weight 1 22uuu0 uuuu -0.33826 0.11442 15 u2u20u uuuu -0.33011 0.10897 22 u2duuu uuuu 0.23232 0.05397 27 u2uduu uuuu 0.13537 0.01833 38 u2uudu uuuu -0.09559 0.00914 42 u2u02u uuuu 0.34238 0.11723 73 u2uuuu 2uu0 -0.33802 0.11426 77 u2uuuu u20u -0.34227 0.11715 79 u2uuud uuuu 0.07530 0.00567 80 u2uuuu duuu -0.06012 0.00361 81 u2uuuu uduu 0.05107 0.00261 84 u2uuuu u02u 0.33053 0.10925 89 u2uuuu 0uu2 0.33303 0.11091 152 02uuu2 uuuu -0.33183 0.11011 Natural orbitals and occupation numbers for root 1 sym 1: 1.004338 1.999656 1.000286 0.991745 1.008275 0.995699 sym 2: 1.003351 1.007903 0.992098 0.996649 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.60382019 RASSCF energy -303.60382019 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.679E-04 Max non-diagonal density matrix element -0.838E-04 Maximum BLB matrix element -0.218E-04 (orbital pair 9, 113 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.60382019 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8581 -4.5140 -3.2837 -3.2801 -2.9624 -2.9612 -1.5523 -1.5356 -0.9693 -0.9114 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0004 0.4298 -0.0007 0.0000 0.0004 -0.0015 0.0212 0.0029 -0.0332 -0.0015 2 FE1 1s -0.0006 0.7563 -0.0008 0.0000 0.0007 -0.0037 0.0445 0.0060 -0.0697 -0.0030 3 FE1 1s -0.0006 0.5148 -0.0023 -0.0002 0.0002 0.0015 0.0306 0.0043 -0.0579 -0.0027 4 FE1 1s 0.0021 0.0322 0.0075 -0.0007 0.0011 -0.0072 -0.0657 -0.0096 0.0487 -0.0021 5 FE1 1s -0.0058 -0.0214 0.0396 0.0046 -0.0008 0.0026 0.0186 0.0128 -0.0731 0.0026 6 FE1 1s 0.0001 0.0003 0.0043 0.0003 0.0000 -0.0019 0.0044 0.0013 0.0080 0.0018 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1099 -0.0142 0.0007 -0.0053 -0.0004 0.0069 8 FE1 2px 0.0000 0.0006 0.0000 -0.0006 -0.7270 -0.0941 0.0051 -0.0368 -0.0028 0.0488 9 FE1 2px 0.0001 0.0002 0.0000 0.0002 -0.3936 -0.0503 0.0019 -0.0133 -0.0015 0.0217 10 FE1 2px -0.0003 -0.0002 0.0001 -0.0045 -0.0059 -0.0007 -0.0018 0.0163 0.0013 -0.0083 11 FE1 2px -0.0005 0.0003 0.0001 -0.0008 -0.0001 -0.0003 0.0014 -0.0036 -0.0001 -0.0075 12 FE1 2pz 0.0000 -0.0004 -0.0007 0.0000 0.0140 -0.1090 -0.0055 -0.0007 0.0078 0.0003 13 FE1 2pz -0.0002 -0.0024 -0.0047 -0.0002 0.0926 -0.7216 -0.0383 -0.0052 0.0553 0.0020 14 FE1 2pz 0.0000 -0.0006 -0.0029 -0.0001 0.0517 -0.3983 -0.0159 -0.0020 0.0245 0.0005 15 FE1 2pz -0.0011 -0.0089 -0.0122 -0.0001 0.0001 -0.0019 0.0125 0.0014 -0.0082 0.0023 16 FE1 2pz 0.0003 0.0035 -0.0114 -0.0009 0.0001 0.0033 -0.0087 -0.0036 0.0157 -0.0005 17 FE1 3d0 0.0023 0.0297 -0.0003 0.0000 0.0041 -0.0154 0.0061 0.0046 0.0100 -0.0200 18 FE1 3d0 0.0011 0.0170 0.0034 0.0001 0.0021 -0.0069 0.0037 0.0021 0.0060 -0.0074 19 FE1 3d0 0.0018 0.0067 -0.0029 -0.0007 0.0014 -0.0077 0.0005 -0.0019 0.0145 -0.0007 20 FE1 3d1+ -0.0001 -0.0021 0.0000 -0.0001 -0.0006 0.0014 0.0015 -0.0150 -0.0015 0.0479 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0008 -0.0012 0.0008 0.0013 -0.0109 -0.0006 0.0217 22 FE1 3d1+ 0.0010 0.0003 -0.0006 0.0009 -0.0003 -0.0004 -0.0011 0.0024 0.0008 -0.0089 23 FE1 3d2+ 0.0000 0.0001 0.0000 0.0000 0.0008 -0.0001 -0.0014 0.0105 0.0009 -0.0190 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0005 0.0073 -0.0005 -0.0061 25 FE1 3d2+ 0.0012 -0.0004 -0.0008 -0.0032 -0.0007 0.0004 -0.0018 0.0037 0.0030 -0.0284 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0008 -0.0026 -0.0006 -0.0001 -0.0001 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0011 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0010 0.0000 0.0012 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0008 -0.0001 0.0004 0.0000 30 FE2 1s 0.4366 0.0002 0.0019 0.0001 0.0001 -0.0007 0.0190 0.0026 -0.0512 -0.0032 31 FE2 1s 0.7798 0.0002 0.0032 0.0002 0.0000 -0.0004 0.0409 0.0057 -0.1119 -0.0067 32 FE2 1s 0.5036 0.0010 0.0049 -0.0001 0.0007 -0.0044 0.0306 0.0042 -0.0926 -0.0070 33 FE2 1s 0.0068 -0.0049 -0.0084 0.0004 -0.0022 0.0128 -0.0997 -0.0134 0.2147 0.0164 34 FE2 1s 0.0017 0.0129 -0.0429 -0.0039 0.0009 -0.0021 -0.0017 -0.0105 0.0077 -0.0052 35 FE2 1s 0.0007 0.0001 -0.0040 -0.0005 0.0001 0.0010 -0.0020 -0.0009 0.0087 -0.0007 36 FE2 2px 0.0000 0.0000 0.0043 -0.1127 0.0001 0.0000 0.0005 -0.0039 -0.0002 0.0056 37 FE2 2px 0.0001 0.0000 0.0289 -0.7494 0.0009 0.0001 0.0038 -0.0278 -0.0014 0.0401 38 FE2 2px 0.0000 0.0000 0.0147 -0.3815 0.0006 0.0001 0.0010 -0.0064 -0.0005 0.0079 39 FE2 2px -0.0001 0.0001 0.0005 0.0044 -0.0003 -0.0003 -0.0052 0.0301 0.0027 -0.0581 40 FE2 2px 0.0003 0.0000 -0.0005 0.0017 -0.0001 0.0000 0.0005 -0.0006 0.0001 0.0116 41 FE2 2pz -0.0003 0.0000 0.1125 0.0044 0.0002 -0.0012 0.0045 0.0006 -0.0059 -0.0001 42 FE2 2pz -0.0020 -0.0002 0.7480 0.0289 0.0010 -0.0079 0.0318 0.0043 -0.0427 -0.0004 43 FE2 2pz -0.0021 0.0001 0.3838 0.0148 0.0006 -0.0041 0.0097 0.0014 -0.0036 0.0009 44 FE2 2pz -0.0009 -0.0043 -0.0176 -0.0005 -0.0017 0.0103 -0.0430 -0.0069 0.0219 -0.0010 45 FE2 2pz 0.0005 0.0023 -0.0123 -0.0013 0.0002 -0.0010 -0.0020 -0.0025 -0.0296 -0.0064 46 FE2 3d0 0.0008 0.0028 -0.0011 0.0000 0.0003 -0.0010 -0.0020 0.0000 0.0231 0.0002 47 FE2 3d0 0.0008 0.0007 -0.0027 -0.0003 -0.0006 0.0043 -0.0040 -0.0006 0.0196 0.0006 48 FE2 3d0 -0.0064 -0.0016 -0.0032 0.0035 -0.0004 0.0021 0.0025 0.0017 -0.0234 0.0051 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0025 0.0189 0.0035 -0.0845 50 FE2 3d1+ 0.0002 0.0000 -0.0003 0.0021 -0.0005 -0.0001 -0.0020 0.0159 0.0024 -0.0505 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0031 0.0001 0.0000 -0.0017 0.0030 0.0022 -0.0403 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 -0.0014 0.0116 0.0010 -0.0343 53 FE2 3d2+ 0.0001 0.0000 -0.0002 0.0004 -0.0001 -0.0001 -0.0011 0.0093 0.0002 -0.0196 54 FE2 3d2+ -0.0001 0.0002 0.0001 0.0014 -0.0005 -0.0001 -0.0007 0.0059 0.0044 -0.0231 55 FE2 4f0 0.0002 0.0001 0.0001 0.0000 0.0000 0.0001 0.0005 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0009 0.0002 -0.0010 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0003 0.0000 59 H1 1s 0.0003 0.0009 -0.0001 0.0002 0.0002 -0.0003 -0.0740 0.0843 -0.1296 0.1785 60 H1 1s 0.0000 -0.0002 0.0012 0.0010 0.0007 -0.0006 -0.0016 0.0095 -0.0493 0.0787 61 H23 1s 0.0003 0.0011 0.0000 -0.0003 0.0000 -0.0003 -0.1106 -0.1091 -0.2336 -0.1945 62 H23 1s 0.0008 -0.0012 0.0025 -0.0012 -0.0001 -0.0015 -0.0025 -0.0097 -0.0839 -0.0835 63 O1 1s -0.0002 -0.0005 -0.0010 0.0014 0.0049 -0.0031 0.2961 -0.3234 -0.0077 0.0550 64 O1 1s 0.0001 -0.0020 0.0046 -0.0040 -0.0050 0.0016 -0.3475 0.3858 0.0176 -0.0907 65 O1 2px -0.0001 0.0004 -0.0017 0.0019 0.0043 -0.0030 -0.0157 0.0273 -0.2759 0.3848 66 O1 2px -0.0008 0.0021 -0.0035 0.0010 0.0023 -0.0025 -0.0045 0.0059 -0.2240 0.3209 67 O1 2px -0.0001 0.0030 -0.0006 -0.0006 0.0004 0.0006 -0.0221 0.0116 -0.0209 0.0571 68 O1 2pz -0.0002 0.0027 -0.0014 0.0020 -0.0034 0.0005 0.0020 -0.0012 -0.0284 0.0198 69 O1 2pz 0.0002 0.0017 -0.0023 0.0034 -0.0027 0.0000 0.0012 -0.0032 -0.0189 0.0121 70 O1 2pz 0.0024 0.0043 -0.0048 0.0020 0.0012 -0.0028 0.0000 0.0001 0.0327 0.0047 71 O1 3d0 0.0001 0.0000 -0.0001 -0.0004 -0.0004 -0.0005 0.0034 -0.0038 0.0063 -0.0093 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0007 0.0000 0.0001 0.0016 -0.0013 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0076 0.0112 74 O23 1s -0.0004 -0.0017 -0.0018 -0.0014 -0.0034 -0.0076 0.4475 0.4239 -0.0060 -0.0549 75 O23 1s 0.0007 -0.0026 0.0083 0.0048 0.0046 0.0042 -0.5237 -0.5032 0.0255 0.0933 76 O23 2px 0.0002 0.0002 0.0016 0.0005 0.0003 0.0033 0.0089 0.0210 0.2523 0.1129 77 O23 2px 0.0007 -0.0015 0.0035 -0.0013 -0.0013 0.0020 0.0022 0.0046 0.2035 0.1012 78 O23 2px 0.0018 -0.0032 0.0007 -0.0037 0.0010 -0.0004 0.0141 0.0129 0.0227 0.0022 79 O23 2py 0.0003 0.0010 0.0027 0.0022 0.0032 0.0059 0.0185 0.0247 0.4270 0.4170 80 O23 2py 0.0016 -0.0019 0.0059 0.0016 0.0025 0.0034 0.0059 0.0057 0.3463 0.3437 81 O23 2py -0.0003 -0.0051 0.0023 0.0000 0.0001 -0.0014 0.0328 0.0158 0.0242 0.0656 82 O23 2pz -0.0003 0.0072 -0.0026 -0.0021 0.0036 0.0014 0.0041 0.0028 -0.0590 -0.0258 83 O23 2pz 0.0000 0.0052 -0.0041 -0.0043 0.0034 0.0000 0.0031 0.0053 -0.0418 -0.0179 84 O23 2pz 0.0067 0.0085 -0.0116 -0.0057 0.0002 -0.0055 0.0003 -0.0081 0.0663 -0.0016 85 O23 3d2- 0.0003 0.0005 0.0011 0.0000 -0.0002 0.0013 -0.0156 -0.0142 -0.0113 -0.0115 86 O23 3d1- -0.0006 0.0006 -0.0017 -0.0014 0.0013 0.0015 0.0001 0.0001 -0.0029 -0.0016 87 O23 3d0 0.0001 0.0000 -0.0003 0.0005 0.0005 -0.0008 0.0051 0.0049 0.0112 0.0102 88 O23 3d1+ -0.0003 0.0003 -0.0010 0.0000 -0.0001 0.0008 -0.0002 -0.0001 -0.0018 -0.0005 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0011 -0.0009 0.0089 0.0090 0.0071 0.0040 90 N12 1s 0.0000 0.0013 0.0000 -0.0001 -0.0010 -0.0016 -0.0019 -0.0005 0.0067 0.0016 91 N12 2px 0.0000 0.0002 0.0000 0.0000 0.0005 0.0013 0.0028 0.0010 -0.0141 -0.0039 92 N12 2px -0.0001 0.0003 -0.0010 0.0004 0.0021 0.0010 0.0040 -0.0074 -0.0095 0.0096 93 N12 2py 0.0000 0.0004 0.0000 0.0000 0.0012 0.0023 0.0051 0.0005 -0.0247 -0.0062 94 N12 2py 0.0009 0.0007 -0.0023 -0.0010 0.0010 0.0010 0.0034 0.0024 -0.0125 -0.0122 95 N12 2pz 0.0000 0.0011 0.0000 0.0000 0.0011 0.0013 0.0048 0.0006 -0.0212 -0.0049 96 N12 2pz -0.0001 -0.0011 0.0011 -0.0003 0.0007 0.0045 0.0026 0.0003 -0.0205 -0.0024 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0002 -0.0011 -0.0001 0.0031 -0.0003 98 N3 2px 0.0000 -0.0001 0.0000 0.0000 0.0013 -0.0008 -0.0018 -0.0003 0.0077 -0.0011 99 N3 2px -0.0001 -0.0023 0.0011 -0.0003 -0.0004 0.0016 -0.0002 -0.0009 -0.0004 -0.0005 100 N3 2pz 0.0001 0.0011 0.0000 0.0000 -0.0013 0.0002 0.0035 0.0009 -0.0147 0.0015 101 N3 2pz 0.0001 -0.0008 0.0004 0.0003 -0.0032 0.0019 0.0038 0.0020 -0.0161 -0.0008 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0001 -0.0019 -0.0007 0.0256 0.0117 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0029 0.0013 -0.0608 -0.0286 104 N45 2px -0.0023 -0.0005 0.0027 0.0019 0.0005 0.0004 0.0040 -0.0057 -0.0502 -0.0304 105 N45 2py 0.0001 -0.0007 0.0021 0.0014 -0.0001 0.0002 0.0052 0.0012 -0.1050 -0.0494 106 N45 2py -0.0035 -0.0006 0.0040 0.0027 -0.0004 0.0005 0.0052 0.0044 -0.0800 -0.0428 107 N45 2pz 0.0000 0.0004 -0.0016 -0.0012 0.0000 -0.0001 -0.0048 -0.0011 0.0859 0.0398 108 N45 2pz -0.0010 0.0019 -0.0029 0.0002 0.0002 -0.0009 0.0054 -0.0003 0.0808 0.0494 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0010 0.0003 0.0135 -0.0074 110 N6 2px 0.0000 0.0004 -0.0013 0.0015 0.0000 -0.0001 -0.0032 0.0006 0.0642 -0.0359 111 N6 2px 0.0016 0.0004 -0.0019 0.0014 0.0001 -0.0004 -0.0030 -0.0014 0.0519 -0.0395 112 N6 2pz 0.0000 0.0002 -0.0009 0.0010 0.0000 -0.0001 -0.0025 0.0002 0.0453 -0.0248 113 N6 2pz -0.0001 0.0008 -0.0016 0.0022 0.0001 -0.0003 0.0011 0.0010 0.0433 -0.0280 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8997 -0.8360 -0.8116 -0.7864 -0.7696 -0.7402 -0.7097 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0043 1.9997 1.0003 1 FE1 1s -0.0317 -0.0032 -0.0435 -0.0021 -0.0008 0.0084 0.0062 0.0014 0.0274 -0.0030 2 FE1 1s -0.0702 -0.0061 -0.0826 -0.0041 -0.0017 0.0128 0.0096 0.0032 0.0511 -0.0055 3 FE1 1s -0.0439 -0.0088 -0.1153 -0.0045 -0.0017 0.0299 0.0236 0.0028 0.0507 -0.0119 4 FE1 1s -0.0066 0.0184 0.0841 0.0044 0.0234 0.1614 0.0132 -0.0018 -0.1382 0.0413 5 FE1 1s 0.0136 -0.1570 -0.1067 0.0232 -0.0635 -0.4353 -0.0190 -0.0449 0.1643 0.0175 6 FE1 1s -0.0713 -0.0098 0.0067 -0.0019 -0.0057 0.0459 0.0609 -0.0071 -0.0073 0.0055 7 FE1 2px -0.0001 0.0019 -0.0013 0.0091 0.0043 0.0016 -0.0045 -0.0010 -0.0010 0.0003 8 FE1 2px -0.0010 0.0137 -0.0093 0.0646 0.0306 0.0111 -0.0322 -0.0072 -0.0069 0.0022 9 FE1 2px -0.0014 0.0109 -0.0086 0.0288 0.0191 0.0169 -0.0397 0.0041 -0.0018 0.0011 10 FE1 2px 0.0056 -0.0429 0.0114 -0.0858 0.0164 0.0041 0.0005 0.0005 0.0076 -0.0059 11 FE1 2px 0.0071 0.0405 0.0354 -0.0373 -0.0956 -0.0911 0.1922 -0.0229 -0.0007 -0.0030 12 FE1 2pz 0.0031 0.0000 -0.0037 0.0000 0.0010 0.0084 0.0032 0.0003 0.0010 -0.0002 13 FE1 2pz 0.0218 0.0003 -0.0263 -0.0002 0.0070 0.0597 0.0227 0.0024 0.0059 -0.0011 14 FE1 2pz -0.0032 -0.0012 -0.0336 -0.0012 0.0070 0.0699 0.0285 -0.0001 0.0008 0.0018 15 FE1 2pz 0.1541 0.0004 0.0341 0.0018 -0.0313 -0.3263 -0.1104 0.0017 0.0854 -0.0449 16 FE1 2pz 0.1124 0.0408 0.1063 0.0050 0.0163 -0.1171 -0.1414 0.0177 -0.0103 -0.0175 17 FE1 3d0 -0.0386 -0.0101 -0.0762 -0.0231 -0.0076 -0.0785 -0.0480 0.0043 -0.8115 0.0834 18 FE1 3d0 -0.0261 -0.0056 -0.0254 -0.0088 -0.0037 -0.0231 -0.0120 -0.0042 -0.3316 0.0417 19 FE1 3d0 -0.1488 0.0316 0.0592 0.0016 0.0512 0.1979 -0.0276 0.0168 -0.1046 0.0156 20 FE1 3d1+ 0.0034 0.0080 0.0063 0.0322 -0.0097 -0.0159 0.0459 0.3231 0.0508 0.0139 21 FE1 3d1+ 0.0016 0.0051 0.0075 0.0178 -0.0164 -0.0240 0.0579 0.1023 0.0209 0.0050 22 FE1 3d1+ -0.0041 0.0633 -0.0039 0.0045 -0.1390 -0.0774 0.2262 -0.0499 -0.0062 0.0018 23 FE1 3d2+ -0.0007 0.0035 -0.0023 -0.0437 0.0480 0.0020 -0.0209 -0.5397 -0.0047 -0.0139 24 FE1 3d2+ 0.0001 0.0003 -0.0030 -0.0236 0.0459 0.0080 -0.0327 -0.1635 -0.0028 -0.0043 25 FE1 3d2+ -0.0123 0.0867 -0.0317 -0.0204 -0.0241 0.0392 -0.0384 0.0445 0.0083 0.0017 26 FE1 4f0 0.0007 0.0001 0.0010 0.0000 -0.0002 0.0011 0.0014 -0.0002 0.0007 0.0004 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0004 0.0000 0.0003 0.0000 0.0002 0.0001 0.0000 28 FE1 4f2+ 0.0001 -0.0001 0.0003 0.0016 -0.0015 0.0002 -0.0013 -0.0005 -0.0001 -0.0001 29 FE1 4f3+ 0.0008 0.0001 0.0007 0.0000 0.0002 0.0016 0.0007 -0.0001 -0.0004 0.0003 30 FE2 1s 0.0515 0.0026 0.0063 0.0005 0.0018 0.0128 0.0050 0.0001 -0.0009 0.0007 31 FE2 1s 0.1081 0.0049 0.0192 0.0016 0.0042 0.0263 0.0100 0.0004 -0.0011 0.0004 32 FE2 1s 0.1121 0.0086 -0.0057 -0.0005 0.0030 0.0355 0.0145 -0.0007 -0.0114 0.0069 33 FE2 1s -0.0972 -0.0471 -0.1658 -0.0058 -0.0418 -0.2535 -0.0564 -0.0015 0.0771 -0.0440 34 FE2 1s 0.0133 0.1681 0.1605 -0.0211 0.0748 0.4205 -0.0069 0.0481 -0.1507 -0.0205 35 FE2 1s 0.0403 0.0103 0.0235 0.0020 -0.0005 -0.0556 -0.0566 0.0054 0.0085 -0.0041 36 FE2 2px -0.0002 0.0093 -0.0002 -0.0085 -0.0004 0.0002 -0.0006 -0.0002 0.0000 0.0001 37 FE2 2px -0.0017 0.0670 -0.0012 -0.0612 -0.0032 0.0017 -0.0045 -0.0016 -0.0002 0.0006 38 FE2 2px -0.0013 0.0471 -0.0016 -0.0166 -0.0076 0.0042 -0.0073 0.0056 -0.0002 0.0002 39 FE2 2px 0.0022 -0.0859 -0.0019 0.1338 -0.0336 -0.0270 0.0552 -0.0181 -0.0023 0.0025 40 FE2 2px 0.0053 -0.2351 0.0097 0.0240 0.0926 0.0010 -0.0199 -0.0246 -0.0011 -0.0059 41 FE2 2pz -0.0083 0.0002 0.0086 0.0004 0.0008 0.0037 0.0011 0.0002 0.0015 -0.0007 42 FE2 2pz -0.0593 0.0017 0.0623 0.0026 0.0059 0.0266 0.0079 0.0012 0.0110 -0.0053 43 FE2 2pz -0.0545 -0.0004 0.0395 0.0016 0.0037 0.0212 0.0079 -0.0017 -0.0021 0.0056 44 FE2 2pz 0.2849 0.0096 -0.1918 -0.0108 -0.0306 -0.2189 -0.0632 0.0088 0.0392 -0.0453 45 FE2 2pz 0.1597 0.0337 -0.0385 -0.0066 -0.0043 0.0166 -0.0352 0.0096 -0.0136 -0.0060 46 FE2 3d0 0.0155 0.0022 0.0235 0.0007 0.0064 0.0369 0.0140 0.2292 -0.0663 -0.8262 47 FE2 3d0 0.0115 0.0034 0.0174 0.0007 0.0010 0.0042 -0.0018 0.0557 -0.0273 -0.1977 48 FE2 3d0 0.1376 -0.0311 0.0221 0.0030 0.0063 -0.1610 -0.0067 -0.0172 0.0004 -0.0013 49 FE2 3d1+ -0.0044 0.0802 -0.0044 0.0671 -0.0436 0.0055 -0.0057 -0.1443 0.0007 0.1479 50 FE2 3d1+ -0.0046 0.0888 -0.0031 0.0359 -0.0424 0.0052 -0.0058 -0.0239 -0.0004 0.0349 51 FE2 3d1+ -0.0028 0.2031 -0.0197 0.0132 -0.1292 -0.0253 0.0675 0.0152 0.0015 -0.0010 52 FE2 3d2+ -0.0027 0.0682 -0.0051 0.0673 0.0298 -0.0162 0.0324 -0.5876 -0.0022 -0.3389 53 FE2 3d2+ -0.0013 0.0690 -0.0052 0.0369 0.0128 -0.0125 0.0248 -0.1278 -0.0013 -0.0758 54 FE2 3d2+ -0.0150 0.0405 0.0095 0.0561 0.0591 0.0370 -0.0960 0.0505 -0.0030 0.0133 55 FE2 4f0 0.0000 0.0009 0.0013 0.0000 0.0000 0.0012 0.0003 -0.0002 -0.0017 0.0010 56 FE2 4f1+ -0.0003 -0.0012 0.0002 -0.0004 0.0003 0.0001 0.0000 0.0002 0.0000 -0.0002 57 FE2 4f2+ -0.0005 -0.0007 0.0003 0.0013 0.0018 -0.0004 0.0010 0.0010 0.0000 0.0005 58 FE2 4f3+ 0.0001 0.0000 -0.0013 -0.0001 -0.0002 -0.0010 -0.0003 0.0000 0.0005 -0.0002 59 H1 1s -0.0345 0.0159 0.0057 0.0112 -0.0363 -0.0012 -0.0236 -0.0200 -0.0209 -0.0075 60 H1 1s -0.0300 -0.0680 0.0468 0.0019 -0.0283 -0.0338 0.0558 -0.0427 -0.0150 -0.0058 61 H23 1s -0.0726 -0.0182 0.0223 -0.0130 0.0328 -0.0362 0.0085 0.0275 -0.0246 -0.0153 62 H23 1s -0.0720 0.0702 0.0578 0.0015 0.0320 -0.0032 -0.0854 0.0461 -0.0118 0.0002 63 O1 1s -0.0187 -0.0118 0.0120 0.0160 -0.0277 -0.0165 -0.0035 -0.0461 -0.0073 -0.0071 64 O1 1s 0.0288 -0.0374 -0.0017 -0.0313 0.0600 -0.0061 0.0803 0.0769 0.0322 0.0147 65 O1 2px -0.0803 0.0247 0.0194 0.0288 -0.0775 -0.0098 -0.0406 -0.0501 -0.0260 -0.0173 66 O1 2px -0.0601 0.0532 -0.0044 0.0222 -0.0584 0.0145 -0.0596 -0.0575 -0.0397 -0.0191 67 O1 2px 0.0048 0.0996 -0.0442 0.0069 0.0088 0.0376 -0.0973 0.0000 -0.0252 0.0017 68 O1 2pz 0.1198 -0.0117 0.2233 -0.4463 0.0492 0.2157 0.0113 -0.0159 -0.0515 0.0195 69 O1 2pz 0.1009 0.0158 0.1722 -0.3683 0.0183 0.1726 0.0193 -0.0051 -0.0450 0.0168 70 O1 2pz -0.1491 -0.1031 0.0708 -0.0319 0.1566 0.3213 -0.0749 0.0260 -0.0742 0.0115 71 O1 3d0 0.0004 -0.0017 -0.0010 0.0021 0.0026 -0.0016 0.0020 0.0008 0.0031 0.0001 72 O1 3d1+ -0.0023 -0.0034 -0.0014 0.0005 0.0026 0.0015 -0.0018 0.0021 -0.0008 0.0005 73 O1 3d2+ -0.0013 0.0006 -0.0002 0.0004 -0.0016 -0.0003 -0.0006 -0.0022 -0.0030 -0.0003 74 O23 1s -0.0409 0.0095 0.0220 -0.0156 0.0232 -0.0343 -0.0279 0.0501 0.0034 -0.0061 75 O23 1s 0.0494 0.0412 -0.0240 0.0338 -0.0460 0.0892 -0.0345 -0.0864 0.0388 0.0106 76 O23 2px 0.0875 -0.1480 -0.0052 0.0342 -0.6367 0.2166 -0.2662 -0.0952 0.0134 -0.0222 77 O23 2px 0.0634 -0.0957 0.0071 0.0298 -0.5231 0.1843 -0.2525 -0.0942 0.0257 -0.0181 78 O23 2px -0.0278 0.2046 -0.0194 0.0296 -0.0720 0.1255 -0.2771 0.0603 0.0294 0.0111 79 O23 2py 0.1477 0.1204 -0.0622 0.0166 0.2858 -0.0365 0.1537 -0.0203 0.0081 0.0481 80 O23 2py 0.1129 0.1221 -0.0255 0.0155 0.2317 -0.0540 0.1060 -0.0328 0.0335 0.0490 81 O23 2py 0.0010 0.0024 0.0335 -0.0077 0.0261 -0.0335 0.0724 -0.0396 0.0352 0.0016 82 O23 2pz 0.2262 0.0642 0.3932 0.4733 0.0418 0.3619 0.1882 -0.0080 -0.1435 0.0805 83 O23 2pz 0.1960 0.0223 0.2986 0.3905 0.0529 0.3044 0.1411 -0.0151 -0.1280 0.0708 84 O23 2pz -0.3155 0.2324 0.1041 0.0103 -0.0588 0.5222 0.2905 0.0079 -0.1510 0.0188 85 O23 3d2- -0.0025 -0.0007 -0.0002 -0.0006 0.0027 -0.0016 0.0020 0.0029 -0.0043 -0.0003 86 O23 3d1- 0.0041 -0.0038 0.0023 0.0007 0.0010 -0.0002 -0.0038 0.0014 0.0018 -0.0009 87 O23 3d0 0.0006 0.0015 -0.0028 -0.0024 -0.0026 -0.0001 -0.0021 -0.0011 0.0051 0.0001 88 O23 3d1+ 0.0027 0.0007 0.0012 0.0003 0.0034 -0.0009 0.0014 0.0021 0.0009 -0.0003 89 O23 3d2+ 0.0014 0.0000 0.0000 0.0002 0.0009 0.0001 0.0010 -0.0001 0.0024 0.0005 90 N12 1s 0.0181 0.0007 0.0724 -0.0042 -0.0364 -0.1070 0.0252 -0.0049 0.0035 -0.0025 91 N12 2px -0.0440 0.0008 -0.1700 0.0054 0.0903 0.2571 -0.0640 0.0155 -0.0024 0.0057 92 N12 2px -0.0541 -0.0064 -0.1605 0.0386 0.1537 0.3034 -0.1798 0.0444 -0.0206 0.0063 93 N12 2py -0.0766 0.0020 -0.2963 0.0228 0.1563 0.4493 -0.1180 0.0317 -0.0060 0.0103 94 N12 2py -0.0936 0.0270 -0.2648 0.0107 0.1525 0.4453 -0.1276 0.0573 -0.0319 0.0111 95 N12 2pz -0.0648 0.0024 -0.2433 0.0174 0.1303 0.3583 -0.0984 0.0236 -0.0234 0.0101 96 N12 2pz -0.0595 -0.0150 -0.2903 0.0123 0.1470 0.4542 -0.0801 0.0441 -0.0017 0.0138 97 N3 1s 0.0076 0.0046 0.0246 0.0093 0.0308 -0.0129 -0.0898 0.0069 0.0044 -0.0019 98 N3 2px 0.0208 0.0136 0.0657 0.0250 0.0811 -0.0363 -0.2416 0.0177 0.0014 -0.0039 99 N3 2px 0.0247 0.0136 0.0223 0.0289 0.0971 -0.0014 -0.2605 0.0438 0.0205 -0.0030 100 N3 2pz -0.0398 -0.0278 -0.1220 -0.0512 -0.1668 0.0599 0.4799 -0.0481 -0.0226 0.0092 101 N3 2pz -0.0405 -0.0185 -0.1548 -0.0567 -0.2070 0.0807 0.6039 -0.0841 -0.0173 0.0106 102 N45 1s -0.0838 -0.0742 0.0535 0.0049 0.0256 0.0168 0.0105 -0.0074 -0.0042 0.0022 103 N45 2px 0.2077 0.1838 -0.1317 -0.0068 -0.0603 -0.0462 -0.0259 0.0192 0.0097 -0.0050 104 N45 2px 0.1803 0.3182 -0.1168 -0.0477 -0.1257 -0.0621 -0.0064 0.0318 0.0094 -0.0015 105 N45 2py 0.3584 0.3312 -0.2277 -0.0270 -0.1115 -0.0771 -0.0504 0.0401 0.0173 -0.0046 106 N45 2py 0.2931 0.2755 -0.1677 0.0020 -0.0692 -0.0874 -0.0655 0.0466 0.0122 -0.0024 107 N45 2pz -0.2891 -0.2740 0.1789 0.0209 0.0868 0.0587 0.0375 -0.0330 -0.0107 0.0108 108 N45 2pz -0.3262 -0.2974 0.2672 0.0183 0.1423 0.1006 0.0565 -0.0442 -0.0429 0.0026 109 N6 1s -0.0458 0.0753 0.0217 -0.0022 -0.0185 0.0128 -0.0011 0.0066 -0.0021 0.0022 110 N6 2px -0.2264 0.3796 0.1060 -0.0139 -0.0902 0.0679 -0.0076 0.0406 -0.0099 0.0108 111 N6 2px -0.1996 0.4349 0.0784 -0.0163 -0.0993 0.0854 -0.0164 0.0621 -0.0091 0.0150 112 N6 2pz -0.1576 0.2725 0.0705 -0.0124 -0.0620 0.0442 -0.0060 0.0279 -0.0051 0.0096 113 N6 2pz -0.1737 0.2975 0.1033 -0.0080 -0.0817 0.0560 0.0186 0.0359 -0.0179 0.0088 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2036 -0.1736 -0.1656 -0.1407 -0.1295 -0.1051 -0.0907 Occ. No. 0.9917 1.0083 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0005 -0.0015 -0.0001 0.0054 0.0168 -0.0015 0.0007 0.0001 -0.0041 -0.0209 2 FE1 1s -0.0016 -0.0034 0.0005 0.0161 0.0353 -0.0023 0.0056 0.0001 -0.0105 -0.0470 3 FE1 1s 0.0017 -0.0035 -0.0035 -0.0057 0.0409 -0.0071 -0.0141 0.0013 -0.0025 -0.0418 4 FE1 1s -0.0109 0.0142 0.0129 -0.0290 -0.3792 0.0591 0.0895 -0.0692 -0.0065 0.6936 5 FE1 1s 0.0402 -0.0232 -0.0043 -1.9976 1.9019 -0.4155 0.2027 0.2579 3.0313 -0.7354 6 FE1 1s 0.0031 0.0015 -0.0043 -0.0842 -0.5546 0.0534 -1.1101 -0.1434 3.0522 -2.4481 7 FE1 2px 0.0011 0.0006 -0.0018 0.0001 0.0001 0.0017 -0.0001 -0.0019 -0.0004 0.0008 8 FE1 2px 0.0078 0.0043 -0.0131 0.0006 0.0007 0.0121 -0.0009 -0.0137 -0.0026 0.0057 9 FE1 2px -0.0012 -0.0010 0.0015 0.0010 -0.0042 -0.0104 -0.0020 0.0021 -0.0021 0.0086 10 FE1 2px 0.0074 -0.0294 0.0420 -0.0071 0.0541 0.2849 0.0021 -0.1150 -0.0068 -0.1019 11 FE1 2px 0.0099 0.0165 -0.0359 -0.0412 0.0312 0.2579 -0.3225 2.1985 -0.0201 -0.0872 12 FE1 2pz -0.0002 -0.0003 0.0002 -0.0011 0.0003 -0.0002 0.0030 0.0003 0.0028 -0.0001 13 FE1 2pz -0.0017 -0.0023 0.0017 -0.0078 0.0021 -0.0011 0.0220 0.0020 0.0201 -0.0006 14 FE1 2pz -0.0005 -0.0002 0.0010 -0.0083 -0.0162 0.0027 -0.0111 -0.0025 0.0004 0.0230 15 FE1 2pz 0.0179 -0.0031 -0.0185 0.0180 0.1868 -0.0370 0.1955 0.0708 0.1213 -0.3448 16 FE1 2pz -0.0065 0.0013 0.0049 0.6272 -0.6852 0.1616 -1.1073 -0.2096 -2.3234 1.6967 17 FE1 3d0 -0.0464 -0.0175 0.0472 -0.0002 0.0213 -0.0048 0.0251 0.0033 0.0142 -0.0305 18 FE1 3d0 -0.0171 -0.0031 0.0171 0.0131 0.0038 -0.0044 0.0105 0.0015 -0.0112 -0.0117 19 FE1 3d0 -0.0207 -0.0001 0.0207 0.1422 -0.1522 0.0589 0.0953 -0.0263 0.0591 0.0176 20 FE1 3d1+ -0.5300 -0.5311 0.3263 -0.0005 -0.0024 -0.0091 -0.0072 -0.0176 -0.0064 0.0049 21 FE1 3d1+ -0.1719 -0.1727 0.0986 -0.0001 -0.0028 -0.0190 -0.0058 0.0064 -0.0037 0.0036 22 FE1 3d1+ 0.0083 0.0544 -0.0936 0.0043 -0.0342 -0.0576 0.0970 -0.3551 0.0444 0.0980 23 FE1 3d2+ -0.3158 -0.3133 -0.5402 -0.0004 0.0030 0.0166 0.0056 -0.0008 0.0047 -0.0029 24 FE1 3d2+ -0.0965 -0.1019 -0.1588 -0.0014 0.0066 0.0065 -0.0001 -0.0105 -0.0004 -0.0140 25 FE1 3d2+ -0.0392 0.0062 0.0131 0.0052 -0.0464 0.1011 0.0105 0.1943 0.0294 0.1751 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0000 0.0001 -0.0001 -0.0005 -0.0005 27 FE1 4f1+ 0.0001 0.0003 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 28 FE1 4f2+ 0.0001 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0001 0.0002 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0001 30 FE2 1s -0.0003 0.0003 -0.0001 0.0188 0.0175 -0.0006 -0.0120 0.0014 -0.0240 -0.0382 31 FE2 1s -0.0002 0.0002 -0.0005 0.0466 0.0392 -0.0017 -0.0240 0.0034 -0.0551 -0.0898 32 FE2 1s -0.0026 0.0023 0.0010 0.0263 0.0394 0.0006 -0.0389 0.0018 -0.0528 -0.0760 33 FE2 1s 0.0208 -0.0123 -0.0132 -0.2830 -0.1993 0.0088 0.1433 -0.0269 0.3779 0.5147 34 FE2 1s -0.0429 0.0197 0.0088 1.6715 -1.4517 0.3991 -0.9789 -0.2922 -2.1646 2.8050 35 FE2 1s -0.0031 0.0006 0.0018 -0.4418 -0.3025 0.0326 1.3528 0.1457 -3.6979 0.9222 36 FE2 2px 0.0015 -0.0006 0.0007 -0.0002 0.0007 0.0041 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0113 -0.0041 0.0054 -0.0013 0.0055 0.0300 -0.0017 0.0000 0.0023 -0.0008 38 FE2 2px -0.0050 0.0060 -0.0032 -0.0018 0.0016 -0.0018 -0.0044 0.0122 0.0007 -0.0002 39 FE2 2px -0.0177 0.0177 -0.0395 0.0366 -0.0282 0.0778 0.0891 -0.2368 -0.0174 -0.0256 40 FE2 2px 0.0314 -0.0325 0.0363 -0.0516 -0.0815 -1.7432 0.0212 -1.1916 -0.0008 0.1053 41 FE2 2pz 0.0002 -0.0001 -0.0002 -0.0023 0.0022 -0.0003 -0.0010 -0.0003 0.0007 -0.0003 42 FE2 2pz 0.0014 -0.0008 -0.0016 -0.0167 0.0164 -0.0024 -0.0075 -0.0022 0.0048 -0.0023 43 FE2 2pz -0.0008 0.0008 0.0011 0.0322 0.0008 -0.0026 0.0131 0.0010 -0.0221 -0.0274 44 FE2 2pz 0.0111 -0.0032 -0.0148 -0.3476 0.0912 0.0345 -0.2660 0.0001 0.1524 0.2157 45 FE2 2pz -0.0094 0.0049 0.0005 1.4371 -1.3318 0.1150 0.7804 0.0280 -1.6327 0.8825 46 FE2 3d0 0.1406 -0.1525 -0.2009 0.0173 -0.0182 0.0003 0.0192 0.0009 -0.0163 0.0138 47 FE2 3d0 0.0324 -0.0364 -0.0482 -0.0018 0.0004 -0.0003 0.0156 -0.0031 0.0035 0.0115 48 FE2 3d0 0.0248 -0.0072 0.0018 -0.1649 0.1266 -0.0408 -0.0422 0.1151 0.1922 -0.2086 49 FE2 3d1+ 0.6188 -0.6229 0.1342 0.0015 -0.0031 -0.0202 0.0026 -0.0214 -0.0031 0.0006 50 FE2 3d1+ 0.1280 -0.1332 0.0185 -0.0002 0.0021 0.0123 -0.0002 -0.0028 0.0000 -0.0061 51 FE2 3d1+ -0.0563 0.0712 -0.0752 -0.0224 -0.0077 -0.2716 0.0334 -0.2254 0.0306 0.0018 52 FE2 3d2+ -0.0882 0.0918 0.5940 0.0007 0.0006 0.0117 0.0011 -0.0033 0.0014 0.0088 53 FE2 3d2+ -0.0261 0.0299 0.1229 -0.0037 0.0050 0.0112 -0.0013 0.0074 0.0031 -0.0052 54 FE2 3d2+ -0.0282 0.0005 -0.0038 0.0291 -0.0449 -0.1673 0.0097 -0.1541 -0.0269 0.0823 55 FE2 4f0 -0.0004 0.0003 0.0002 -0.0001 -0.0007 -0.0001 0.0006 -0.0001 -0.0001 0.0009 56 FE2 4f1+ -0.0004 0.0007 0.0001 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ -0.0001 0.0000 -0.0008 0.0000 0.0000 0.0006 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0000 -0.0001 0.0001 0.0004 -0.0001 -0.0006 -0.0001 -0.0001 -0.0004 59 H1 1s 0.0251 -0.0036 -0.0076 -0.0067 -0.0200 -0.0012 0.0162 0.0097 0.0248 0.0279 60 H1 1s 0.0361 -0.0036 -0.0115 0.0397 0.0563 -0.0639 -0.0335 0.0076 -0.1007 -0.1113 61 H23 1s -0.0224 -0.0015 0.0025 -0.0153 -0.0355 0.0044 0.0297 -0.0069 0.0457 0.0636 62 H23 1s -0.0368 0.0021 0.0110 0.1077 0.0687 0.0378 -0.0024 -0.0098 -0.1894 -0.2664 63 O1 1s 0.0345 -0.0077 -0.0135 -0.0198 -0.0485 -0.0281 0.0254 0.0268 0.0331 0.0436 64 O1 1s -0.0450 0.0049 0.0305 0.0710 0.1551 0.1545 -0.0634 -0.1267 -0.1243 -0.1801 65 O1 2px 0.0540 -0.0171 -0.0116 0.0146 0.0278 0.0418 -0.0022 -0.0479 -0.0161 0.0028 66 O1 2px 0.0594 -0.0136 -0.0186 -0.0116 0.0324 0.0900 -0.0287 -0.0913 -0.0113 0.0197 67 O1 2px 0.0027 0.0053 -0.0046 -0.1338 -0.1896 0.3649 0.1150 -0.1245 0.3128 0.3481 68 O1 2pz 0.0284 -0.0332 0.1062 -0.0225 -0.0091 -0.0465 0.0367 -0.0419 0.0148 0.0332 69 O1 2pz 0.0204 -0.0300 0.1026 -0.0369 -0.0234 -0.0700 0.0531 -0.0482 0.0341 0.0709 70 O1 2pz -0.0046 -0.0387 0.0728 0.2514 -0.1554 -0.2278 -0.0116 -0.4854 -0.2173 0.0007 71 O1 3d0 -0.0024 -0.0005 -0.0004 -0.0005 -0.0008 -0.0035 -0.0017 0.0020 -0.0010 0.0004 72 O1 3d1+ -0.0005 -0.0018 0.0035 0.0011 -0.0011 0.0014 -0.0003 0.0009 -0.0005 0.0005 73 O1 3d2+ 0.0022 0.0005 -0.0015 0.0010 0.0024 0.0028 -0.0007 -0.0023 -0.0006 -0.0005 74 O23 1s -0.0325 0.0050 0.0117 -0.0380 -0.0854 0.0360 0.0521 -0.0215 0.0611 0.1036 75 O23 1s 0.0420 -0.0003 -0.0277 0.1338 0.2512 -0.1759 -0.1830 0.1106 -0.2552 -0.3536 76 O23 2px -0.0701 -0.0129 0.0139 -0.0116 -0.0031 0.0808 0.0088 -0.0714 0.0052 -0.0227 77 O23 2px -0.0703 -0.0149 0.0077 0.0122 0.0034 0.0465 0.0273 -0.0474 -0.0084 -0.0666 78 O23 2px -0.0699 0.0103 0.0024 0.2527 0.0510 0.5656 0.2074 -0.3261 -0.2281 -0.2132 79 O23 2py 0.0951 -0.0008 -0.0097 -0.0203 -0.0462 0.0113 0.0247 -0.0081 0.0302 0.0437 80 O23 2py 0.1004 0.0072 -0.0185 0.0291 -0.0405 0.0666 0.0974 -0.0594 0.0199 0.0027 81 O23 2py 0.0386 0.0068 -0.0161 0.2661 0.3698 -0.0145 -0.0261 0.0432 -0.5025 -1.2052 82 O23 2pz -0.0499 0.0457 -0.0818 -0.0456 -0.0069 0.0404 0.0693 0.0445 0.0427 0.0659 83 O23 2pz -0.0415 0.0390 -0.0816 -0.0767 -0.0223 0.0543 0.0887 0.0477 0.0760 0.1315 84 O23 2pz -0.0517 0.0569 -0.0541 0.4121 -0.1965 0.4954 -0.1344 0.3035 -0.3000 -0.0311 85 O23 3d2- -0.0008 0.0002 0.0013 0.0014 0.0032 -0.0039 -0.0021 0.0026 -0.0009 -0.0015 86 O23 3d1- -0.0009 -0.0025 0.0021 -0.0019 0.0022 0.0003 -0.0006 0.0002 -0.0002 -0.0006 87 O23 3d0 0.0026 0.0007 0.0003 -0.0007 -0.0004 0.0038 -0.0026 -0.0025 -0.0017 0.0017 88 O23 3d1+ 0.0011 0.0004 0.0023 -0.0013 0.0013 0.0013 0.0000 0.0025 0.0005 -0.0010 89 O23 3d2+ 0.0028 0.0021 -0.0002 -0.0008 -0.0021 -0.0004 0.0012 0.0006 0.0006 -0.0004 90 N12 1s 0.0038 0.0030 -0.0085 0.0077 0.0269 0.0026 0.0259 -0.0045 0.0095 -0.0346 91 N12 2px -0.0169 -0.0152 0.0244 -0.0090 -0.0187 -0.0163 0.0051 0.0583 0.0127 0.0203 92 N12 2px -0.0170 -0.0257 0.0649 0.0078 0.0099 -0.0010 0.0686 -0.0243 0.0522 -0.0543 93 N12 2py -0.0157 -0.0105 0.0446 -0.0149 -0.0291 -0.0005 0.0244 -0.0389 0.0236 0.0589 94 N12 2py -0.0418 -0.0224 0.0633 0.0173 -0.0261 0.0187 0.1640 -0.1399 0.1282 0.1020 95 N12 2pz -0.0185 -0.0143 0.0345 -0.0048 -0.0349 0.0050 -0.0652 -0.0239 -0.0646 0.0996 96 N12 2pz -0.0234 -0.0266 0.0637 -0.0116 -0.0077 -0.0011 -0.0143 -0.0838 -0.0578 0.0873 97 N3 1s -0.0035 -0.0037 0.0088 0.0039 0.0114 -0.0075 0.0071 0.0093 0.0019 -0.0152 98 N3 2px -0.0058 -0.0055 0.0224 0.0063 0.0003 -0.0076 -0.0347 0.0012 -0.0316 0.0205 99 N3 2px -0.0210 -0.0201 0.0504 -0.0113 -0.0239 0.0112 -0.0935 -0.1539 -0.0956 0.0877 100 N3 2pz 0.0224 0.0225 -0.0561 -0.0095 -0.0183 0.0142 0.0056 0.0094 0.0013 0.0482 101 N3 2pz 0.0345 0.0424 -0.1011 -0.0237 -0.0043 0.0147 0.0492 0.0826 0.0430 0.0536 102 N45 1s 0.0089 -0.0079 0.0088 0.0477 0.0049 0.0156 0.0057 0.0049 -0.0324 -0.0422 103 N45 2px -0.0274 0.0258 -0.0241 -0.0183 -0.0401 -0.1117 0.0248 -0.0372 0.0166 0.0235 104 N45 2px -0.0440 0.0524 -0.0575 0.0275 -0.0780 -0.1329 0.1092 -0.0508 -0.0002 -0.0474 105 N45 2py -0.0431 0.0390 -0.0439 -0.0315 -0.0477 0.0527 0.0402 0.0473 0.0608 0.1197 106 N45 2py -0.0469 0.0385 -0.0417 0.0665 -0.1182 0.1533 0.1614 0.1503 0.0680 0.2208 107 N45 2pz 0.0360 -0.0337 0.0357 0.1070 -0.0444 0.0023 0.0797 0.0255 -0.1218 -0.0475 108 N45 2pz 0.0595 -0.0535 0.0575 0.0613 0.0655 -0.0210 0.0004 0.1026 -0.2356 -0.2671 109 N6 1s -0.0101 0.0090 -0.0082 0.0242 -0.0009 -0.0163 0.0032 0.0008 -0.0177 -0.0196 110 N6 2px -0.0551 0.0498 -0.0464 0.0195 0.0260 -0.0119 -0.0243 0.0197 -0.0329 -0.0532 111 N6 2px -0.0803 0.0705 -0.0654 -0.0118 0.0599 0.0918 -0.0892 0.0505 -0.0525 -0.0668 112 N6 2pz -0.0400 0.0373 -0.0309 0.0544 -0.0254 -0.0005 0.0461 -0.0032 -0.0619 -0.0398 113 N6 2pz -0.0511 0.0528 -0.0508 0.0369 0.0108 0.0306 0.0433 -0.0015 -0.1069 -0.1447 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0817 -0.0575 -0.0481 -0.0376 -0.0317 -0.0146 -0.0063 0.0106 0.0169 0.0262 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0038 -0.0008 0.0014 -0.0008 -0.0064 -0.0074 0.0025 0.0215 0.0064 -0.0021 2 FE1 1s -0.0080 -0.0017 0.0050 0.0010 -0.0117 -0.0162 0.0045 0.0374 -0.0041 0.0087 3 FE1 1s -0.0099 -0.0023 -0.0049 -0.0136 -0.0235 -0.0158 0.0105 0.0892 0.0836 -0.0579 4 FE1 1s 0.1775 -0.0357 0.3005 0.1333 -0.3129 -0.2257 -0.6729 -0.3519 -1.9207 1.2824 5 FE1 1s 0.2056 0.1499 3.9432 -0.1856 2.7822 0.4337 -1.6888 -4.8066 2.0790 -1.8958 6 FE1 1s -0.2958 0.3172 2.0389 0.1799 0.4791 0.2650 -0.2129 -2.0418 0.1312 -0.3709 7 FE1 2px -0.0022 0.0010 0.0004 -0.0012 0.0007 0.0019 0.0009 -0.0004 -0.0010 -0.0014 8 FE1 2px -0.0158 0.0073 0.0027 -0.0085 0.0052 0.0141 0.0064 -0.0028 -0.0075 -0.0104 9 FE1 2px -0.0183 0.0027 0.0014 -0.0162 -0.0042 0.0004 -0.0032 -0.0122 0.0039 0.0074 10 FE1 2px 0.4693 -0.2704 -0.0176 0.3546 -0.0014 0.2592 0.0553 0.0265 -0.0550 -0.0545 11 FE1 2px 0.1439 1.2515 0.0289 0.0645 0.4174 0.5125 0.2758 0.7610 -0.7080 -0.8819 12 FE1 2pz 0.0006 -0.0009 -0.0003 0.0000 0.0014 -0.0032 -0.0043 0.0055 -0.0069 0.0011 13 FE1 2pz 0.0042 -0.0065 -0.0024 -0.0003 0.0103 -0.0232 -0.0313 0.0400 -0.0498 0.0081 14 FE1 2pz 0.0087 -0.0074 0.0028 0.0049 0.0437 -0.0133 -0.0267 -0.0087 0.0214 -0.0121 15 FE1 2pz -0.0942 0.0409 -0.2879 -0.1513 -0.2808 0.2257 0.8319 0.4734 0.0417 -0.1774 16 FE1 2pz 0.2297 -0.3200 -1.2881 -0.0866 -1.0631 -0.4988 0.0250 3.6842 -1.1506 1.2560 17 FE1 3d0 -0.0056 0.0021 0.0182 -0.0015 -0.0402 -0.0094 -0.0140 0.0962 0.0599 0.0153 18 FE1 3d0 -0.0033 0.0026 0.0313 -0.0016 -0.0351 -0.0134 -0.0705 0.0372 0.0110 0.0085 19 FE1 3d0 -0.0101 0.0280 -0.3789 0.2217 0.4339 0.0491 0.2462 -0.9126 0.5797 -0.0271 20 FE1 3d1+ 0.0125 -0.0324 0.0013 0.0017 0.0049 0.0680 -0.0006 -0.0127 -0.0043 0.0014 21 FE1 3d1+ -0.0134 0.0024 0.0008 -0.0069 0.0137 0.0438 -0.0003 -0.0002 -0.0017 -0.0024 22 FE1 3d1+ -0.1550 0.0167 -0.0132 0.1197 -0.2615 -0.1879 -0.1495 -0.2008 0.1225 0.3621 23 FE1 3d2+ -0.0081 0.0185 -0.0015 -0.0110 0.0140 0.0342 -0.0073 0.0252 -0.0064 -0.0145 24 FE1 3d2+ 0.0139 -0.0283 0.0021 -0.0159 0.0243 0.0277 0.0091 0.0262 -0.0068 -0.0305 25 FE1 3d2+ -0.2321 0.6408 -0.0356 0.3977 -0.2480 -0.0274 -0.1863 -0.1389 0.0287 0.4004 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0006 0.0009 0.0026 -0.0008 0.0003 0.0007 27 FE1 4f1+ 0.0003 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 28 FE1 4f2+ 0.0003 0.0003 0.0000 -0.0003 -0.0001 -0.0016 0.0001 -0.0004 0.0008 0.0003 29 FE1 4f3+ 0.0001 -0.0001 0.0005 0.0000 -0.0005 -0.0003 0.0006 -0.0009 -0.0012 0.0006 30 FE2 1s -0.0030 -0.0032 0.0033 0.0086 0.0541 0.0057 0.0707 0.0291 0.0363 0.0760 31 FE2 1s -0.0087 -0.0073 0.0015 0.0178 0.1206 0.0113 0.1395 0.0565 0.0699 0.1624 32 FE2 1s 0.0009 -0.0081 0.0318 0.0287 0.1409 0.0204 0.2547 0.1086 0.1403 0.2273 33 FE2 1s 0.0519 -0.0076 -0.0992 -0.0688 -0.3935 -0.3904 -2.7459 -1.0524 -1.6802 -1.3724 34 FE2 1s 0.3713 -0.3967 -3.6719 0.2500 -1.3288 -0.3816 3.5015 6.3627 0.3862 2.2543 35 FE2 1s -0.0803 -0.1825 -2.1865 -0.2237 -1.0641 -0.1389 0.1083 1.6339 -0.3965 0.1908 36 FE2 2px -0.0019 -0.0001 -0.0001 -0.0051 0.0037 0.0048 0.0012 0.0036 -0.0024 -0.0075 37 FE2 2px -0.0139 -0.0010 -0.0008 -0.0377 0.0273 0.0350 0.0088 0.0269 -0.0180 -0.0552 38 FE2 2px -0.0052 0.0060 -0.0014 0.0009 0.0160 0.0278 0.0044 0.0164 -0.0131 -0.0285 39 FE2 2px 0.2553 -0.3587 0.0202 0.0485 -0.3600 -0.5117 -0.1333 -0.4057 0.3268 0.6745 40 FE2 2px -1.2072 -0.3452 0.0937 -1.4638 0.5139 -0.5288 0.2571 0.0670 0.0285 -0.5568 41 FE2 2pz -0.0013 0.0012 -0.0018 -0.0019 -0.0111 0.0021 0.0027 -0.0012 0.0021 -0.0037 42 FE2 2pz -0.0092 0.0085 -0.0132 -0.0139 -0.0820 0.0152 0.0198 -0.0085 0.0153 -0.0274 43 FE2 2pz -0.0095 0.0054 0.0003 -0.0017 -0.0182 0.0034 -0.0207 -0.0423 0.0035 0.0022 44 FE2 2pz 0.1702 -0.1472 0.0421 0.1011 0.8361 -0.1735 0.2164 0.9933 -0.4080 0.4708 45 FE2 2pz -0.1323 -0.0807 -3.0690 -0.3252 -2.0594 0.1156 1.7790 2.2942 -0.3232 0.3653 46 FE2 3d0 0.0046 0.0036 0.0741 0.0041 -0.0140 0.0011 -0.0116 -0.0022 0.0325 -0.0011 47 FE2 3d0 -0.0009 0.0080 0.0357 0.0049 -0.0727 -0.0098 -0.0461 0.0000 -0.0384 0.0128 48 FE2 3d0 0.0238 -0.1617 -0.5552 -0.3078 0.9063 0.2265 1.2448 0.8623 -0.1524 -0.2192 49 FE2 3d1+ 0.0088 0.0449 -0.0017 0.0063 -0.0002 -0.0085 -0.0036 -0.0035 0.0033 0.0175 50 FE2 3d1+ 0.0331 -0.0055 -0.0041 0.0078 0.0027 0.0114 -0.0002 0.0040 -0.0022 -0.0182 51 FE2 3d1+ -0.1216 -0.3204 0.0602 -0.2432 -0.0499 -0.1245 0.1054 0.0196 -0.0373 -0.1603 52 FE2 3d2+ -0.0527 -0.0231 0.0057 -0.0100 0.0005 -0.0086 0.0052 -0.0007 -0.0041 -0.0004 53 FE2 3d2+ 0.0107 -0.0299 0.0050 -0.0041 -0.0006 0.0097 0.0094 0.0082 -0.0064 -0.0162 54 FE2 3d2+ -0.2777 0.3453 -0.0694 0.0876 0.0520 -0.1753 -0.1194 -0.1134 0.1644 0.1763 55 FE2 4f0 0.0009 0.0002 0.0019 0.0005 -0.0003 -0.0003 -0.0015 -0.0003 -0.0011 0.0001 56 FE2 4f1+ 0.0012 0.0003 0.0001 -0.0022 0.0010 0.0006 0.0000 0.0003 -0.0001 0.0000 57 FE2 4f2+ -0.0013 -0.0011 0.0005 -0.0016 0.0006 0.0005 -0.0001 0.0002 0.0002 -0.0002 58 FE2 4f3+ 0.0002 0.0002 -0.0013 0.0004 -0.0002 -0.0001 -0.0003 -0.0003 -0.0006 0.0009 59 H1 1s 0.0236 -0.0520 -0.0172 -0.0004 0.0081 0.0124 -0.0500 -0.0255 -0.0591 0.0175 60 H1 1s -0.2562 0.3363 0.0474 -0.1486 0.0860 -0.1308 -0.1798 0.0225 -0.2824 -0.1363 61 H23 1s 0.0015 0.0383 -0.0316 0.0039 0.0544 -0.0481 -0.0592 -0.0276 -0.1298 -0.0281 62 H23 1s 0.1548 -0.3003 0.0677 0.1188 -0.2336 0.0330 -0.5017 -0.1687 -0.4501 -0.1171 63 O1 1s 0.0404 -0.0472 -0.0024 0.0257 -0.0120 -0.0114 -0.0603 -0.0214 -0.0053 0.0167 64 O1 1s -0.0576 0.0398 0.0300 -0.0611 0.0253 0.0570 0.1659 0.0826 0.0191 -0.0461 65 O1 2px -0.0569 0.1293 0.0334 -0.0005 -0.0445 -0.0534 0.0001 0.0186 0.0428 -0.0850 66 O1 2px -0.0089 0.1282 0.0369 0.0297 -0.0217 -0.0794 0.0715 0.0325 0.1395 -0.1433 67 O1 2px 1.2521 -1.8683 -0.2159 0.6340 0.0389 0.3971 -0.4778 -0.4636 -0.2147 1.1268 68 O1 2pz 0.0204 0.0111 0.0552 0.0611 -0.0849 0.0316 -0.0001 0.0033 -0.0778 -0.0128 69 O1 2pz 0.0207 0.0102 0.0802 0.0715 -0.1950 0.0351 0.0092 0.0037 -0.1230 0.0284 70 O1 2pz -0.3001 -0.2803 -0.4128 -0.3961 0.4438 -0.7443 -0.4377 -0.6561 0.9904 -0.1287 71 O1 3d0 0.0022 0.0009 0.0007 0.0023 -0.0015 -0.0028 0.0000 -0.0023 0.0037 0.0021 72 O1 3d1+ 0.0005 -0.0013 -0.0007 -0.0003 0.0008 -0.0031 -0.0075 -0.0053 0.0021 -0.0050 73 O1 3d2+ -0.0014 0.0021 -0.0011 -0.0029 0.0013 -0.0014 -0.0037 -0.0021 -0.0099 -0.0032 74 O23 1s -0.0040 0.0375 0.0018 -0.0247 0.0422 -0.0151 -0.0736 0.0048 -0.0649 -0.0823 75 O23 1s -0.0676 -0.0038 0.0526 0.0740 -0.1361 0.0353 0.1990 -0.0105 0.1872 0.3749 76 O23 2px 0.0829 0.0151 -0.0283 -0.0809 0.1237 -0.0590 0.0895 0.0338 -0.0959 -0.0800 77 O23 2px 0.1088 0.0143 -0.0254 -0.1199 0.1516 -0.1034 0.0945 0.0557 -0.2270 -0.1602 78 O23 2px 0.0853 -0.1406 -0.0256 1.3829 -1.8135 0.4637 -0.8825 -0.9520 1.3125 1.6781 79 O23 2py -0.0885 0.1097 -0.0542 0.0654 0.1015 -0.0617 0.0290 -0.0080 -0.0686 0.1396 80 O23 2py -0.0729 0.1254 -0.0491 0.1116 0.0101 -0.1121 -0.0533 -0.0478 -0.2174 0.2458 81 O23 2py 0.8008 -1.6714 0.3393 -0.3082 -1.2055 0.6965 0.3254 0.0390 0.8988 -1.0387 82 O23 2pz -0.0061 0.0020 0.1112 -0.0955 -0.1446 -0.0434 -0.0153 -0.0008 -0.0972 -0.0393 83 O23 2pz 0.0042 0.0174 0.1575 -0.1446 -0.2916 -0.0327 0.0226 0.0194 -0.1703 -0.0410 84 O23 2pz 0.2293 0.3495 -0.8681 1.3398 0.6061 0.3102 -0.7969 -0.5163 0.8253 -0.6023 85 O23 3d2- 0.0022 -0.0044 -0.0023 0.0026 -0.0014 -0.0026 -0.0078 -0.0062 -0.0136 -0.0006 86 O23 3d1- -0.0017 -0.0034 0.0021 0.0006 -0.0026 -0.0020 0.0148 0.0037 -0.0010 0.0124 87 O23 3d0 -0.0020 -0.0004 0.0022 -0.0021 0.0007 0.0049 0.0012 -0.0006 0.0032 -0.0022 88 O23 3d1+ 0.0039 0.0038 0.0003 -0.0044 -0.0003 0.0058 0.0052 0.0047 0.0008 0.0075 89 O23 3d2+ 0.0024 -0.0029 0.0014 -0.0008 0.0002 -0.0021 0.0057 0.0036 0.0082 -0.0006 90 N12 1s -0.0085 -0.0003 0.0045 0.0019 -0.0134 -0.0042 0.0002 0.0352 -0.0637 0.0215 91 N12 2px 0.0482 -0.0272 -0.0121 -0.0189 -0.0190 -0.2302 -0.0078 -0.0763 0.1342 0.0416 92 N12 2px 0.2349 -0.2816 -0.0868 -0.0506 0.0134 -0.6178 0.1033 -0.2255 0.4058 0.0842 93 N12 2py -0.0103 0.0025 -0.0219 0.0298 0.0378 0.1690 -0.0862 0.0152 0.1025 0.0088 94 N12 2py -0.1037 0.1490 -0.1710 0.2032 0.0481 0.5094 -0.1950 -0.0209 0.3211 0.2114 95 N12 2pz 0.0310 -0.0276 0.0245 -0.0108 0.0025 -0.0228 0.1541 -0.2632 -0.0370 -0.0659 96 N12 2pz 0.0645 -0.0826 0.0991 -0.0548 -0.0556 -0.0527 0.3895 -0.7000 -0.1125 -0.3207 97 N3 1s -0.0004 0.0012 0.0022 -0.0020 -0.0094 -0.0097 -0.0020 0.0120 -0.0260 0.0196 98 N3 2px -0.0083 0.0159 0.0111 0.0050 -0.0080 0.0869 0.0224 -0.1016 0.0069 0.0605 99 N3 2px 0.0083 0.0105 0.0800 0.0563 -0.0812 0.2359 -0.0344 -0.3008 0.0504 0.2208 100 N3 2pz -0.0052 0.0345 -0.0015 -0.0019 0.0309 0.0718 0.0327 -0.0932 0.0220 -0.0409 101 N3 2pz -0.0471 0.1268 0.0247 -0.0080 0.0099 0.1913 0.0519 -0.2216 0.0535 -0.1178 102 N45 1s -0.0056 -0.0131 -0.0021 0.0024 0.0766 0.0007 -0.0065 -0.0047 -0.0094 0.0141 103 N45 2px 0.2198 0.1312 0.0352 0.2238 -0.0767 -0.0250 0.0155 0.0217 -0.0244 -0.1276 104 N45 2px 0.7530 0.2454 0.0940 0.6353 -0.1981 -0.0551 0.1139 0.0327 -0.0949 -0.4739 105 N45 2py -0.1247 -0.1083 0.0971 0.0381 -0.1044 -0.0100 -0.0267 0.0043 -0.0230 -0.1157 106 N45 2py -0.4717 -0.2236 0.1969 0.0498 -0.1679 -0.0673 -0.0910 -0.1242 -0.0184 -0.2869 107 N45 2pz -0.0858 -0.0715 0.2532 0.1328 0.2215 -0.0403 0.0500 0.0437 0.0363 -0.0157 108 N45 2pz -0.1880 -0.2992 0.6268 0.4193 1.4600 -0.0463 0.5701 0.5024 0.1145 -0.3123 109 N6 1s 0.0012 0.0054 -0.0003 0.0137 0.0266 -0.0108 -0.0101 -0.0144 0.0009 0.0405 110 N6 2px -0.0214 -0.0347 -0.0454 0.1819 0.0377 -0.0315 0.0443 -0.0048 0.0074 0.0430 111 N6 2px -0.0411 -0.0708 -0.1056 0.6152 0.0001 -0.2082 0.0696 -0.0445 0.0882 0.3549 112 N6 2pz 0.1073 0.0569 0.1172 -0.0973 0.0806 0.0300 -0.0406 -0.0114 0.0455 0.1085 113 N6 2pz 0.3103 0.1263 0.2997 -0.3373 0.4909 0.0627 0.0142 0.0485 0.1830 0.4749 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0526 0.0743 0.0926 0.1056 0.1268 0.1567 0.1660 0.1971 0.2049 0.2186 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0271 -0.0017 0.0474 -0.0121 -0.0771 -0.0561 0.0221 0.0046 -0.0090 -0.0062 2 FE1 1s -0.0510 -0.0040 0.0924 -0.0133 -0.1585 -0.0831 0.0360 0.0142 -0.0059 -0.0103 3 FE1 1s -0.0959 -0.0059 0.1632 -0.0894 -0.2254 -0.3143 0.1095 -0.0062 -0.0795 -0.0293 4 FE1 1s 0.8184 0.4659 -1.3278 1.6964 -0.3042 3.3932 -1.1314 -0.0254 0.0304 0.1034 5 FE1 1s -1.8426 4.1382 -5.2500 6.1763 -3.6971 -7.4113 1.8038 5.5095 1.7715 -1.8867 6 FE1 1s -0.2277 0.4793 -0.5042 0.6835 -0.1793 -0.4904 0.1904 0.2925 0.2685 -0.0789 7 FE1 2px 0.0023 0.0040 0.0030 0.0019 -0.0001 -0.0046 -0.0123 -0.0094 0.0036 -0.0002 8 FE1 2px 0.0168 0.0291 0.0218 0.0139 -0.0009 -0.0335 -0.0893 -0.0686 0.0260 -0.0013 9 FE1 2px 0.0208 0.0261 0.0333 0.0197 0.0035 -0.0223 -0.0659 -0.0635 0.0322 -0.0155 10 FE1 2px -0.3059 -0.7025 -0.7024 -0.2589 -0.1327 0.2145 0.8396 0.9066 -0.6143 0.2091 11 FE1 2px -0.7388 0.6089 -0.8347 -0.4862 -0.2501 -0.2649 -0.9250 -0.0699 0.1275 -0.6627 12 FE1 2pz -0.0011 -0.0004 0.0026 -0.0028 0.0019 -0.0127 0.0059 0.0005 0.0026 -0.0002 13 FE1 2pz -0.0082 -0.0027 0.0187 -0.0207 0.0142 -0.0920 0.0426 0.0036 0.0189 -0.0017 14 FE1 2pz -0.0234 0.0156 -0.0007 0.0119 -0.0108 -0.0977 0.0410 0.0219 0.0521 -0.0059 15 FE1 2pz 0.2618 -0.5918 0.1321 -0.9525 1.5723 1.2343 -0.6454 -0.3665 -0.9525 0.2073 16 FE1 2pz 0.8673 -1.3986 1.4848 -1.8806 0.7486 1.6457 -0.4709 -1.3235 -0.7823 0.3674 17 FE1 3d0 -0.0052 0.0193 -0.0171 0.0363 -0.0669 0.0274 -0.0068 -0.0277 -0.0866 -0.0078 18 FE1 3d0 0.0061 0.0486 -0.0614 0.0710 -0.0459 0.0234 -0.0020 -0.0536 -0.1161 -0.0032 19 FE1 3d0 -0.3030 -0.1179 0.7492 -0.1065 -0.5294 -0.2990 0.3058 1.0684 3.2837 0.0301 20 FE1 3d1+ 0.0221 0.0059 0.0004 -0.0079 0.0013 -0.0239 -0.0491 -0.0184 0.0019 -0.0381 21 FE1 3d1+ 0.0229 0.0188 -0.0055 -0.0275 -0.0045 -0.0008 0.0212 0.0313 -0.0305 -0.0250 22 FE1 3d1+ -0.2524 -0.1827 0.0336 0.1259 0.0899 0.1341 0.1209 0.0345 0.0334 -0.2897 23 FE1 3d2+ 0.0099 0.0213 0.0012 -0.0014 -0.0006 0.0067 0.0263 0.0404 -0.0262 0.0081 24 FE1 3d2+ 0.0271 0.0164 0.0015 0.0088 -0.0015 -0.0213 -0.0145 0.0192 -0.0146 0.0564 25 FE1 3d2+ -0.5399 -0.2365 -0.0377 -0.0218 0.0656 0.1004 -0.2329 -0.3202 0.4351 -0.2701 26 FE1 4f0 -0.0010 0.0010 0.0002 0.0013 -0.0021 0.0003 0.0006 0.0012 0.0017 -0.0001 27 FE1 4f1+ -0.0020 0.0006 0.0006 0.0006 0.0012 0.0005 -0.0001 0.0000 -0.0005 -0.0025 28 FE1 4f2+ 0.0014 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0007 0.0014 -0.0004 0.0020 29 FE1 4f3+ -0.0001 -0.0004 0.0007 0.0004 -0.0020 0.0014 -0.0008 -0.0003 -0.0010 0.0000 30 FE2 1s -0.0043 0.0148 -0.0110 0.0315 -0.0121 0.0166 0.0000 -0.0168 -0.0038 0.0046 31 FE2 1s -0.0109 0.0301 -0.0236 0.0719 -0.0378 0.0479 -0.0082 -0.0355 -0.0196 0.0106 32 FE2 1s -0.0059 0.0513 -0.0346 0.0759 0.0195 -0.0085 0.0394 -0.0555 0.0411 0.0118 33 FE2 1s 0.0536 -0.1956 0.1637 0.0125 -1.4076 1.4800 -0.9686 0.0493 -1.9126 -0.1219 34 FE2 1s 1.0843 -4.2387 6.0806 -6.8532 3.5682 5.3625 -1.0422 -5.2352 -0.9652 1.8276 35 FE2 1s 0.3786 -0.4764 0.3497 -0.7059 0.5412 0.4200 -0.1056 -0.4811 -0.3569 0.1075 36 FE2 2px 0.0004 -0.0118 0.0036 0.0156 0.0016 -0.0010 0.0001 -0.0043 0.0000 -0.0047 37 FE2 2px 0.0028 -0.0875 0.0269 0.1153 0.0120 -0.0076 0.0008 -0.0322 0.0003 -0.0350 38 FE2 2px -0.0151 -0.0557 0.0181 0.0605 0.0137 -0.0038 -0.0081 -0.0130 -0.0016 -0.0463 39 FE2 2px 0.3913 1.3105 -0.0568 -1.2226 -0.1781 0.1307 0.0962 0.1728 0.0713 0.8339 40 FE2 2px 0.9432 0.0134 0.3651 0.3852 -0.0573 0.3322 0.9188 0.1468 -0.0307 0.1801 41 FE2 2pz -0.0010 0.0002 0.0006 0.0042 -0.0135 0.0078 -0.0054 0.0071 -0.0006 -0.0023 42 FE2 2pz -0.0076 0.0017 0.0046 0.0311 -0.1001 0.0580 -0.0398 0.0526 -0.0046 -0.0168 43 FE2 2pz -0.0074 0.0352 -0.0337 0.0686 -0.0692 0.0185 -0.0078 0.0210 0.0105 -0.0075 44 FE2 2pz 0.2457 -0.6079 0.5097 -1.1419 1.2768 0.4566 -0.1645 -1.0911 -1.4601 0.2742 45 FE2 2pz 0.5705 -1.3828 1.6349 -2.1831 1.3327 1.5567 -0.3608 -1.4571 -0.4761 0.4785 46 FE2 3d0 -0.0048 0.0215 -0.0093 0.0266 -0.0395 0.0010 0.0137 -0.0399 -0.0308 0.0005 47 FE2 3d0 0.0191 0.0228 -0.0176 0.0290 -0.0193 0.0529 -0.0040 -0.0378 -0.0359 0.0030 48 FE2 3d0 -0.0303 -1.0467 0.4483 -1.3625 1.3298 -0.2923 -0.6269 1.0968 -0.4123 -0.0825 49 FE2 3d1+ -0.0126 0.0124 -0.0231 -0.0339 -0.0143 0.0084 0.0035 -0.0452 0.0298 0.0166 50 FE2 3d1+ -0.0028 -0.0436 0.0248 0.0413 0.0043 0.0090 0.0040 -0.0438 0.0256 -0.0065 51 FE2 3d1+ 0.3572 0.2904 -0.0621 0.1302 0.0383 -0.3849 -0.3762 1.1854 -0.7211 0.6526 52 FE2 3d2+ 0.0028 0.0262 -0.0072 -0.0022 0.0057 -0.0271 -0.0429 0.0619 -0.0550 -0.0230 53 FE2 3d2+ 0.0178 0.0044 0.0155 0.0278 0.0164 -0.0296 -0.0458 0.0408 -0.0225 0.0325 54 FE2 3d2+ -0.0867 -0.4117 0.0958 -0.1739 -0.2247 0.7440 1.2703 -1.4224 1.1371 0.4388 55 FE2 4f0 0.0005 0.0004 -0.0005 0.0012 0.0003 -0.0002 0.0006 -0.0001 0.0014 0.0003 56 FE2 4f1+ 0.0001 -0.0001 0.0015 0.0015 0.0009 0.0002 0.0001 0.0001 -0.0006 -0.0037 57 FE2 4f2+ 0.0000 -0.0009 0.0012 0.0010 0.0005 0.0005 0.0000 -0.0011 0.0005 -0.0028 58 FE2 4f3+ 0.0003 0.0009 -0.0004 0.0021 -0.0022 0.0016 -0.0010 0.0005 -0.0011 -0.0003 59 H1 1s -0.0061 0.0053 0.0119 -0.0233 0.0942 -0.0097 0.0277 0.0343 0.0185 -0.1458 60 H1 1s 0.0398 0.0313 -0.0169 -0.2325 0.8838 -0.1102 0.5296 0.1933 0.1920 -2.0256 61 H23 1s 0.0496 -0.0286 -0.0392 -0.0398 0.1252 -0.0561 0.0004 -0.0021 0.0942 0.1626 62 H23 1s 0.3567 -0.1048 -0.3834 -0.2267 1.1286 -0.8479 -0.0010 -0.1886 0.6749 2.1078 63 O1 1s 0.0091 0.0039 -0.0244 -0.0362 0.0852 -0.0120 0.0508 0.0154 -0.0193 -0.0151 64 O1 1s 0.0224 -0.1004 0.2105 0.4242 -0.4852 0.1643 -0.5448 -0.1944 0.0108 0.1170 65 O1 2px 0.0367 0.0144 -0.0599 -0.0392 0.0108 -0.0218 -0.0180 0.0042 -0.0274 0.2144 66 O1 2px 0.0634 -0.0069 -0.1005 -0.1314 -0.0629 -0.0840 -0.0544 0.1213 -0.0246 0.6952 67 O1 2px -0.0955 -0.3212 0.5384 0.4215 -0.7957 0.3800 -0.8945 0.2580 -0.2513 1.5847 68 O1 2pz -0.0658 0.0109 -0.0651 -0.0711 -0.0539 -0.0898 -0.0274 -0.0120 0.0420 0.0076 69 O1 2pz -0.1154 0.0337 -0.2253 -0.1200 -0.0983 -0.2030 -0.0728 -0.0049 0.1271 0.0363 70 O1 2pz 1.1812 0.7875 2.8415 -0.7920 0.0953 1.5750 1.0418 -1.5253 0.9220 0.9664 71 O1 3d0 -0.0001 -0.0007 -0.0023 -0.0013 -0.0102 0.0122 0.0022 -0.0050 0.0020 0.0060 72 O1 3d1+ 0.0020 0.0065 0.0124 -0.0061 -0.0025 -0.0047 -0.0003 -0.0028 -0.0007 0.0009 73 O1 3d2+ 0.0009 -0.0006 0.0013 -0.0028 0.0077 0.0047 -0.0010 0.0016 0.0066 -0.0155 74 O23 1s 0.0430 0.0043 -0.0630 0.0036 0.1414 -0.0629 0.0005 -0.0863 0.0000 0.0264 75 O23 1s -0.1794 0.0567 0.1324 -0.1050 -0.9587 0.8020 0.0301 0.5076 -0.1385 -0.1931 76 O23 2px 0.0470 0.0114 -0.0572 -0.0055 -0.1197 0.0329 -0.0019 -0.1376 0.1193 0.0342 77 O23 2px 0.1346 0.0471 -0.2157 -0.0476 -0.2079 0.1185 0.0683 -0.3430 0.2265 0.1371 78 O23 2px -1.1501 -1.1041 0.8818 0.6857 1.4653 -0.5715 0.4167 -1.5522 0.8145 1.2162 79 O23 2py -0.0003 0.0171 0.0188 0.0120 -0.0769 -0.0314 -0.0308 0.1537 -0.0379 0.2155 80 O23 2py 0.0849 0.1049 -0.1037 0.0726 -0.0720 -0.1021 -0.0924 0.3047 -0.2496 0.7106 81 O23 2py 0.6640 0.6594 -0.7239 -0.4540 1.2912 -1.6274 0.1538 0.0930 -0.5389 1.2814 82 O23 2pz 0.0600 -0.0026 0.1042 0.0659 -0.0307 -0.1071 0.1268 0.0596 0.0421 -0.0325 83 O23 2pz 0.1597 0.0620 0.1413 0.2116 0.0106 -0.2065 0.2723 0.1621 0.1622 -0.0921 84 O23 2pz -1.7905 -2.1152 1.0514 -1.9549 -0.4183 1.3178 -1.1518 -1.4128 0.3489 0.1315 85 O23 3d2- 0.0061 -0.0028 -0.0032 -0.0121 0.0100 0.0043 -0.0014 0.0194 0.0049 0.0168 86 O23 3d1- 0.0077 0.0119 -0.0050 0.0045 0.0095 0.0061 -0.0121 0.0033 0.0029 -0.0011 87 O23 3d0 0.0000 0.0022 0.0019 0.0103 -0.0145 0.0124 -0.0139 0.0048 -0.0145 -0.0081 88 O23 3d1+ 0.0075 -0.0009 -0.0016 0.0075 0.0044 0.0099 0.0101 -0.0012 0.0066 0.0016 89 O23 3d2+ 0.0008 0.0096 -0.0061 -0.0066 -0.0091 -0.0013 0.0081 0.0136 -0.0157 -0.0066 90 N12 1s 0.0029 -0.0090 0.0447 -0.0289 -0.0322 -0.0482 -0.0302 -0.0396 0.0012 -0.0019 91 N12 2px 0.1329 -0.2108 -0.1181 0.0501 0.0099 -0.0239 -0.0920 0.0146 0.0119 -0.0494 92 N12 2px 0.5201 -0.9065 -0.4978 0.1191 0.0806 0.0718 -0.4068 0.3972 0.1488 -0.1664 93 N12 2py 0.1039 0.0654 -0.0559 0.0017 0.0475 0.0984 -0.0093 0.0216 0.0946 0.0308 94 N12 2py 0.2449 0.0718 -0.1246 -0.1215 0.3191 1.0119 0.1968 0.5585 0.8797 0.0430 95 N12 2pz -0.1311 0.0485 0.0277 0.0479 0.1114 0.0633 0.0182 -0.1060 -0.1185 0.0847 96 N12 2pz -0.3923 0.1546 -0.0163 0.1013 0.6868 0.8463 0.2484 -0.6411 -1.6816 0.4144 97 N3 1s -0.0018 -0.0189 0.0232 -0.0110 -0.0122 0.0024 0.0562 0.0182 -0.0168 0.0054 98 N3 2px 0.1615 -0.0903 0.0053 -0.0559 -0.0588 -0.0694 -0.0008 -0.0282 -0.0473 -0.0133 99 N3 2px 0.4831 -0.3951 -0.1255 -0.2224 -0.3529 -0.4414 0.4163 -0.0177 -0.7280 -0.1592 100 N3 2pz 0.0691 0.0061 -0.0769 -0.0276 0.0118 0.0209 -0.0401 -0.0552 -0.0824 -0.0622 101 N3 2pz 0.2307 0.0169 -0.2773 -0.0889 0.1593 0.1468 -0.5938 -0.5788 -0.5301 -0.1648 102 N45 1s 0.0138 -0.0011 -0.0211 0.0647 0.0088 -0.0231 0.0363 -0.0077 -0.0065 0.0221 103 N45 2px 0.0934 0.0404 0.1360 0.0087 0.0381 -0.0065 -0.0702 0.0980 -0.0405 -0.0379 104 N45 2px 0.4246 0.3595 0.6198 0.1348 0.2057 -0.2644 -0.7762 1.1524 -0.5181 -0.3063 105 N45 2py -0.0144 -0.0736 -0.0108 -0.1510 -0.0286 0.0479 -0.0107 0.0342 0.0257 0.0226 106 N45 2py -0.2630 -0.3009 -0.1412 -0.9318 -0.3497 0.4610 0.0860 -0.0348 0.6418 -0.0400 107 N45 2pz 0.0431 -0.0221 0.0618 -0.0202 0.0107 0.0622 0.0062 0.0002 0.0476 -0.0471 108 N45 2pz 0.1770 -0.7779 0.6600 -0.5326 0.5768 0.2972 0.0363 0.0253 0.1664 -0.0804 109 N6 1s -0.0151 0.0370 -0.0263 -0.0192 0.0046 -0.0166 -0.0133 -0.0072 -0.0042 -0.0213 110 N6 2px 0.0272 0.0658 -0.0328 0.0171 -0.0096 -0.0090 0.0303 -0.0386 0.0207 0.0284 111 N6 2px 0.1182 0.5002 -0.1986 -0.2009 -0.0204 0.0289 0.2737 -0.5599 0.0745 -0.0406 112 N6 2pz -0.0844 -0.0394 0.0176 -0.0378 0.0252 -0.0033 -0.0610 0.0440 0.0050 0.0726 113 N6 2pz -0.3478 -0.1323 0.1103 -0.6592 0.3504 -0.1359 -0.5387 0.5005 -0.2461 0.1544 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2651 0.2798 0.2905 0.3557 0.3687 0.3920 0.6519 0.7051 0.7729 0.7978 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0019 0.0019 0.0168 -0.0089 0.0001 0.1007 0.0374 -0.0036 0.0086 0.0096 2 FE1 1s 0.0027 -0.0025 0.0383 -0.0148 0.0007 0.1778 0.1117 -0.0098 0.0282 0.0141 3 FE1 1s 0.0111 0.0337 0.0372 -0.0455 0.0004 0.4702 -0.0093 -0.0037 -0.0171 0.0636 4 FE1 1s -0.1524 -0.3681 0.4023 0.3094 0.3093 -3.3411 0.4022 0.0118 0.8507 -0.2021 5 FE1 1s 0.4916 3.6678 0.3427 1.9685 -12.5613 0.3313 2.3542 -0.2960 -4.1601 0.2330 6 FE1 1s -0.0306 0.1819 -0.3540 0.1734 -0.7349 -0.0884 -0.0451 -0.0364 0.0357 0.0653 7 FE1 2px -0.0014 0.0006 0.0002 -0.0175 -0.0048 -0.0007 0.0023 0.0030 0.0054 -0.0125 8 FE1 2px -0.0097 0.0041 0.0017 -0.1282 -0.0354 -0.0048 0.0168 0.0225 0.0403 -0.0935 9 FE1 2px -0.0382 -0.0008 0.0046 -0.1469 -0.0335 -0.0103 -0.0078 -0.0131 -0.0219 0.0627 10 FE1 2px 1.3689 -0.4085 -0.1499 2.2721 0.5204 0.1762 0.0709 0.3736 0.0850 -0.2835 11 FE1 2px -0.3106 0.3113 -0.0385 1.0042 0.6244 -0.0295 -0.1248 -0.3044 -0.1647 0.4006 12 FE1 2pz 0.0006 0.0012 -0.0049 0.0017 -0.0071 -0.0141 0.0117 -0.0010 0.0140 -0.0003 13 FE1 2pz 0.0041 0.0087 -0.0358 0.0121 -0.0523 -0.1031 0.0870 -0.0073 0.1044 -0.0019 14 FE1 2pz 0.0038 0.0075 -0.0456 0.0213 -0.0341 -0.1663 -0.0668 0.0080 -0.0849 -0.0320 15 FE1 2pz 0.0238 0.0043 1.4151 -0.4049 0.4129 3.4142 0.5952 -0.0909 -0.3366 0.3451 16 FE1 2pz -0.0228 -0.7031 0.2828 -0.5178 2.7240 0.0555 -0.5789 0.1136 0.5511 -0.0421 17 FE1 3d0 -0.0053 0.0281 -0.0513 0.0237 -0.0844 -0.0162 -0.1343 0.0144 -0.2525 -0.1164 18 FE1 3d0 -0.0133 0.0228 -0.0954 0.0031 -0.0186 0.0170 0.1825 -0.0183 0.3410 0.1678 19 FE1 3d0 0.0994 -1.0631 -0.3165 -0.3614 2.6012 -1.8270 -1.3428 0.2225 0.6655 -0.6598 20 FE1 3d1+ -0.0828 -0.0302 0.0054 0.0035 -0.0072 -0.0021 -0.0108 -0.0161 -0.0366 0.1685 21 FE1 3d1+ -0.0791 -0.0572 0.0013 0.0422 0.0162 0.0065 0.0543 0.0652 0.1501 -0.4772 22 FE1 3d1+ 0.9443 1.8318 -0.0418 -2.2807 0.1142 -0.1977 -0.1270 -0.4640 -0.2582 0.7178 23 FE1 3d2+ -0.0249 -0.0955 -0.0037 -0.0033 -0.0072 -0.0077 0.0007 0.0466 0.0125 -0.0013 24 FE1 3d2+ -0.0443 -0.1273 0.0035 -0.0033 -0.0419 0.0046 -0.0249 -0.0915 -0.0830 0.1186 25 FE1 3d2+ 1.0983 2.8571 0.0045 0.7963 0.7714 0.0871 0.0387 -0.3031 0.1366 -0.0023 26 FE1 4f0 0.0000 -0.0005 -0.0022 -0.0007 0.0015 0.0027 -0.0034 0.0004 -0.0036 -0.0018 27 FE1 4f1+ -0.0003 0.0009 -0.0002 -0.0032 0.0005 -0.0005 -0.0005 0.0009 -0.0001 0.0023 28 FE1 4f2+ 0.0002 0.0010 0.0001 0.0046 0.0010 0.0006 0.0003 0.0005 0.0004 -0.0001 29 FE1 4f3+ -0.0005 -0.0010 0.0009 -0.0004 0.0010 0.0038 0.0004 -0.0001 0.0010 0.0006 30 FE2 1s -0.0077 -0.0006 -0.0878 -0.0024 0.0260 -0.0107 0.0087 0.0017 0.0001 -0.0044 31 FE2 1s -0.0166 0.0021 -0.1857 -0.0071 0.0653 -0.0233 0.0658 0.0035 -0.0468 -0.0158 32 FE2 1s -0.0244 -0.0169 -0.2989 -0.0009 0.0518 -0.0388 -0.1796 0.0080 0.2074 0.0070 33 FE2 1s 0.0441 0.4527 2.2935 0.2409 -1.4209 0.3273 1.9026 -0.1863 -1.0822 0.3749 34 FE2 1s -0.3144 -3.6279 -0.2199 -2.0953 12.6665 -0.3249 -2.7960 0.3485 4.2439 -0.3301 35 FE2 1s -0.0005 -0.2003 0.0957 -0.1784 0.8459 0.2992 -0.1740 0.0435 -0.0159 -0.0512 36 FE2 2px 0.0139 -0.0059 -0.0012 0.0114 0.0022 0.0014 -0.0004 -0.0182 0.0012 -0.0021 37 FE2 2px 0.1033 -0.0440 -0.0093 0.0848 0.0161 0.0102 -0.0028 -0.1383 0.0089 -0.0160 38 FE2 2px 0.0529 -0.0132 -0.0032 0.0533 0.0091 0.0042 0.0033 0.0951 -0.0043 0.0101 39 FE2 2px -0.7397 0.0536 0.0683 -1.8011 -0.4971 -0.1483 -0.0628 -0.4615 -0.0989 0.2137 40 FE2 2px -1.0942 0.3986 0.0895 -0.6040 -0.0053 -0.0745 0.0452 0.6068 0.0332 -0.2164 41 FE2 2pz -0.0011 0.0035 -0.0119 0.0030 -0.0175 0.0043 -0.0226 0.0007 0.0063 -0.0023 42 FE2 2pz -0.0080 0.0260 -0.0881 0.0221 -0.1307 0.0322 -0.1712 0.0057 0.0478 -0.0177 43 FE2 2pz -0.0119 0.0084 -0.1366 0.0074 -0.0141 -0.0336 0.0911 -0.0040 0.0052 0.0177 44 FE2 2pz 0.1518 -0.0966 2.8956 -0.2874 0.8758 1.3032 0.3909 -0.0602 -0.0665 0.2670 45 FE2 2pz -0.0828 -0.9352 -0.0179 -0.5640 3.3258 0.2266 -0.2320 0.0753 0.2944 -0.1333 46 FE2 3d0 -0.0016 -0.0207 0.0750 -0.0172 0.1113 0.0873 -0.1154 0.0243 -0.3228 -0.1287 47 FE2 3d0 -0.0104 -0.0038 -0.0823 0.0062 -0.0546 -0.0061 0.2322 -0.0499 0.7263 0.2946 48 FE2 3d0 0.2894 0.9414 1.7824 0.2098 -2.8259 0.9228 0.5777 -0.0877 -2.2406 -0.1567 49 FE2 3d1+ 0.0223 -0.0469 0.0013 -0.0140 -0.0384 0.0051 -0.0050 -0.2044 -0.0130 -0.1835 50 FE2 3d1+ 0.0366 -0.0111 -0.0005 0.0411 -0.0114 0.0060 0.0232 0.6702 0.0069 0.4453 51 FE2 3d1+ -0.5744 1.5457 -0.0297 -1.6875 0.6340 -0.2580 -0.1029 -1.0692 -0.0299 -0.3245 52 FE2 3d2+ 0.0406 -0.0048 -0.0118 -0.0172 0.0665 -0.0141 -0.0142 -0.0518 0.0352 0.2555 53 FE2 3d2+ 0.0330 0.0191 0.0020 0.0116 -0.0617 0.0155 0.0327 0.2532 -0.0905 -0.5603 54 FE2 3d2+ -1.4890 -0.4362 0.2298 0.1592 -0.8310 0.1233 0.0267 -0.1145 0.1404 0.4239 55 FE2 4f0 -0.0004 -0.0004 -0.0008 0.0000 0.0016 -0.0051 0.0002 -0.0002 0.0052 0.0006 56 FE2 4f1+ 0.0005 -0.0016 0.0001 0.0023 0.0009 0.0000 0.0000 0.0021 0.0000 0.0009 57 FE2 4f2+ 0.0027 -0.0009 -0.0004 0.0012 -0.0001 0.0001 0.0000 0.0018 0.0001 -0.0008 58 FE2 4f3+ 0.0000 0.0005 -0.0021 0.0001 -0.0006 0.0002 0.0006 -0.0002 -0.0002 0.0000 59 H1 1s -0.0735 -0.0033 -0.0447 -0.0213 0.0322 -0.0085 0.0645 0.0790 0.0743 0.1402 60 H1 1s -1.2645 0.3244 -1.0227 -0.0489 0.3944 0.9764 -0.3271 -0.0654 -0.1013 -0.2570 61 H23 1s 0.0753 -0.0105 -0.0947 0.0011 -0.0173 0.0188 0.1459 -0.1003 0.2271 -0.0692 62 H23 1s 1.0557 -0.4161 -2.2696 -0.3037 0.1651 2.0788 -0.6766 0.1468 -0.2333 0.1023 63 O1 1s -0.0595 0.0270 0.0019 0.0453 0.0239 -0.0372 -0.0210 0.0133 -0.0137 0.0067 64 O1 1s 0.7619 -0.5389 0.1347 -0.6271 -0.2360 0.0305 -0.0148 0.1787 0.0161 0.1849 65 O1 2px 0.0934 -0.0435 0.1424 0.0099 -0.0077 -0.1964 0.0673 0.0530 0.0170 0.0737 66 O1 2px 0.2543 -0.0933 0.4373 0.1801 -0.0631 -0.5335 -0.0050 0.0539 -0.1037 0.0401 67 O1 2px 2.0365 -1.2046 1.0266 -0.5633 -0.8242 -0.9384 0.2807 0.0738 -0.1498 -0.0399 68 O1 2pz -0.0938 -0.0086 0.1133 -0.1491 -0.0078 0.0779 0.0378 0.0472 0.0087 -0.0439 69 O1 2pz -0.2701 -0.0154 0.2595 -0.4949 0.0222 0.1625 0.0510 0.0247 -0.0458 0.0234 70 O1 2pz -1.3358 -2.1994 -0.6573 -0.7290 2.2580 -0.7537 -0.9167 0.5550 1.7100 -0.2987 71 O1 3d0 0.0017 0.0097 0.0048 0.0038 -0.0018 0.0096 -0.0198 0.0003 -0.0362 -0.0276 72 O1 3d1+ -0.0009 0.0030 0.0100 -0.0071 0.0055 0.0113 0.0121 0.0246 0.0001 -0.0018 73 O1 3d2+ 0.0010 -0.0030 0.0024 -0.0093 0.0013 -0.0104 0.0193 0.0201 0.0252 0.0386 74 O23 1s 0.0613 -0.0298 -0.0146 -0.0360 0.0094 -0.0799 -0.0419 -0.0046 -0.0144 -0.0238 75 O23 1s -0.7566 0.5180 0.4498 0.5955 0.2708 0.1374 0.0070 -0.1779 0.2362 -0.0810 76 O23 2px 0.1185 0.0605 -0.1559 -0.0492 -0.0265 0.2041 -0.0525 -0.0674 0.0113 -0.2436 77 O23 2px 0.2334 0.2558 -0.4581 -0.0710 0.0151 0.5703 -0.0123 0.1305 -0.0054 0.3645 78 O23 2px 1.5906 0.0718 -1.1124 -0.3746 -0.6338 1.1652 -0.2129 -0.2441 0.3272 0.1437 79 O23 2py -0.0064 -0.0726 -0.2640 -0.0103 0.0086 0.3315 -0.1451 0.1160 -0.0811 0.1947 80 O23 2py -0.0021 -0.2312 -0.8057 0.0735 0.0779 0.9679 -0.0045 -0.0245 0.1110 -0.0317 81 O23 2py 1.1706 -1.5181 -2.2259 -0.7694 0.2984 1.6174 -0.4806 0.2602 0.0983 0.0516 82 O23 2pz 0.1176 -0.0216 0.2116 0.1195 0.0562 0.1964 0.0694 -0.0515 -0.0123 0.0523 83 O23 2pz 0.3405 -0.0656 0.4783 0.3840 0.2380 0.4491 0.0984 -0.0233 -0.1127 0.0492 84 O23 2pz 0.8904 -0.9033 -1.8457 -0.5460 7.5571 -1.6697 -2.0248 -0.2406 3.2250 -0.1470 85 O23 3d2- -0.0084 0.0002 0.0047 0.0149 0.0099 -0.0151 0.0336 -0.0132 0.0595 0.0246 86 O23 3d1- -0.0003 0.0166 -0.0155 -0.0074 -0.0137 -0.0211 -0.0140 0.0379 0.0127 -0.0148 87 O23 3d0 -0.0037 -0.0100 0.0065 -0.0039 0.0084 0.0132 -0.0422 0.0072 -0.0639 -0.0081 88 O23 3d1+ -0.0046 -0.0129 -0.0074 0.0131 -0.0213 -0.0086 -0.0109 -0.0112 -0.0099 -0.0120 89 O23 3d2+ -0.0164 0.0025 -0.0035 0.0112 0.0136 0.0060 -0.0229 0.0298 -0.0336 0.0606 90 N12 1s -0.0182 0.0109 -0.0046 0.0492 0.0113 -0.0152 0.0569 0.0129 0.0622 -0.0658 91 N12 2px -0.0468 -0.0952 -0.0117 0.0437 0.0478 -0.0740 -0.2281 0.0117 -0.1574 0.0327 92 N12 2px -0.5138 -1.6292 0.1476 -0.2249 0.1899 0.0955 0.1854 0.2553 0.4178 -0.5606 93 N12 2py 0.0249 0.0636 -0.0184 0.0363 0.0980 -0.1457 -0.4589 -0.0649 -0.3902 0.3518 94 N12 2py 0.8593 0.8205 0.2472 -0.1797 1.0368 0.1585 0.2087 0.0587 0.5884 -0.4516 95 N12 2pz -0.0634 -0.0140 -0.0269 0.0863 0.0011 -0.0761 -0.2408 -0.0764 -0.2170 0.2544 96 N12 2pz -0.2151 -0.3907 -0.1356 0.4927 -0.6635 0.4865 0.8114 0.1026 0.4962 -0.3142 97 N3 1s 0.0173 -0.0150 -0.0046 -0.0463 -0.0114 -0.0162 0.0089 -0.0200 -0.0137 0.0621 98 N3 2px 0.0051 0.0426 0.0105 0.0227 -0.0440 0.0685 0.1404 -0.0677 0.0098 0.1929 99 N3 2px 0.4439 0.5119 -0.1967 0.0781 -0.3369 -0.0180 0.1097 0.1141 -0.0064 -0.3495 100 N3 2pz 0.0447 0.0250 -0.0345 -0.0830 0.0552 -0.0725 -0.1158 0.1432 0.0564 -0.3524 101 N3 2pz -0.0209 0.7160 -0.0426 -0.2458 -0.1583 0.2303 0.3503 -0.3307 -0.0500 0.7156 102 N45 1s -0.0354 0.0295 0.0256 -0.0239 0.0159 -0.0075 0.0760 -0.0892 -0.0532 -0.0036 103 N45 2px 0.0092 0.0432 0.0793 -0.0386 -0.1321 0.0467 -0.3101 0.0110 0.1721 -0.0530 104 N45 2px 0.5816 0.3671 -0.2209 -0.2444 -0.2499 -0.1190 0.3839 -0.7263 -0.5805 -0.1817 105 N45 2py -0.0349 0.0357 0.1513 0.0419 -0.2611 0.1033 -0.5232 0.4900 0.3195 0.0664 106 N45 2py -0.2430 -0.2626 -0.1512 0.3000 -1.4335 0.0088 0.7369 -0.5521 -0.9599 0.0863 107 N45 2pz 0.0421 -0.0648 -0.0989 -0.0066 0.0241 -0.0358 0.2844 -0.3170 -0.2599 0.0054 108 N45 2pz -0.0241 0.0017 0.5749 0.3563 -0.9681 0.2533 -0.6242 0.6699 0.1038 -0.0189 109 N6 1s 0.0380 -0.0251 0.0093 0.0221 -0.0035 0.0013 0.0437 0.0835 -0.0334 0.0067 110 N6 2px -0.0500 -0.0088 -0.0785 -0.0246 0.0821 -0.0485 0.3403 0.4036 -0.2238 0.0531 111 N6 2px 0.0228 -0.5482 0.1277 -0.0721 0.3800 0.0503 -0.4616 -0.7508 0.5902 0.0601 112 N6 2pz -0.0414 0.0722 -0.0421 -0.0222 0.0377 -0.0215 0.1566 0.2972 -0.1311 -0.0341 113 N6 2pz 0.1804 0.3903 0.2469 -0.3106 -0.2280 0.0404 -0.3872 -0.6623 0.0647 -0.0640 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8353 0.8861 0.9952 1.0732 1.1577 1.1830 1.2052 1.2119 1.2490 1.2668 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0068 -0.0013 0.0017 -0.0018 0.0151 -0.0044 0.0004 -0.0372 -0.0012 0.0127 2 FE1 1s 0.0394 0.0361 0.0099 -0.0063 0.0428 -0.0077 0.0034 -0.0911 -0.0045 0.0284 3 FE1 1s -0.2657 -0.1798 -0.0207 0.0037 0.0267 -0.0203 -0.0099 -0.1022 0.0019 0.0478 4 FE1 1s 1.2612 1.1156 0.1141 -0.0007 -0.9283 -0.0426 0.0499 0.9895 0.1111 -0.1935 5 FE1 1s -2.1292 -3.2768 -0.2755 -0.0186 -2.2860 -0.5177 -0.3498 1.3368 0.3075 -0.8035 6 FE1 1s 0.1019 0.1034 -0.0050 -0.0012 0.1443 -0.1359 0.0338 -0.1942 -0.0081 -0.0503 7 FE1 2px 0.0060 -0.0136 -0.0003 0.0023 0.0003 0.0002 0.0052 -0.0012 0.0004 -0.0048 8 FE1 2px 0.0450 -0.1017 -0.0023 0.0174 0.0022 0.0019 0.0396 -0.0089 0.0032 -0.0364 9 FE1 2px -0.0128 0.0508 -0.0008 -0.0075 0.0046 -0.0152 -0.0235 0.0100 0.0103 0.0328 10 FE1 2px -0.1276 0.0911 0.2308 0.1213 -0.1508 0.4434 -0.2170 -0.1814 -0.0637 0.0439 11 FE1 2px -0.2147 0.4658 -0.1330 0.0858 0.0640 -0.2493 0.2398 0.1781 -0.1369 -0.1597 12 FE1 2pz 0.0138 0.0129 0.0018 -0.0004 0.0008 0.0043 0.0010 0.0032 -0.0029 -0.0025 13 FE1 2pz 0.1030 0.0969 0.0136 -0.0031 0.0061 0.0329 0.0072 0.0242 -0.0218 -0.0187 14 FE1 2pz 0.0302 -0.0115 -0.0046 0.0023 -0.0154 -0.0072 -0.0037 0.0450 0.0149 -0.0110 15 FE1 2pz -1.0167 -0.6969 -0.0772 -0.0102 0.7112 -0.1834 -0.0082 -1.2914 -0.0363 0.4115 16 FE1 2pz -0.3530 -0.0617 0.0076 0.0142 0.2169 0.2404 -0.0218 -0.1450 -0.1238 0.1048 17 FE1 3d0 0.2612 0.0814 0.0040 -0.0051 0.0496 -0.0749 0.0011 -0.3406 -0.0162 0.1009 18 FE1 3d0 -0.4056 -0.1374 -0.0064 0.0112 -0.2134 0.1486 -0.0041 0.8241 0.0439 -0.2478 19 FE1 3d0 1.5210 1.0332 0.1217 -0.0025 0.6081 0.4661 0.0234 -0.3692 -0.2995 0.0642 20 FE1 3d1+ 0.0184 -0.0040 0.2888 -0.1496 -0.0862 0.2323 -0.0445 -0.0589 -0.1542 -0.0284 21 FE1 3d1+ 0.0274 -0.1216 -0.5951 0.2790 0.2125 -0.5596 0.0672 0.1404 0.3680 0.1209 22 FE1 3d1+ -0.1065 0.5483 0.7189 -0.4458 0.0617 -0.0760 0.3293 0.1029 0.0801 0.4093 23 FE1 3d2+ 0.0398 -0.0934 0.3706 -0.2842 0.0893 -0.2076 0.0516 0.0629 0.1341 0.1344 24 FE1 3d2+ -0.1222 0.2694 -0.7711 0.6420 -0.2097 0.4789 -0.0987 -0.1374 -0.3358 -0.3872 25 FE1 3d2+ 0.2235 -0.1967 1.0622 -0.8468 0.1253 -0.1675 0.1895 0.0552 0.3520 0.9117 26 FE1 4f0 0.0039 0.0021 0.0002 0.0001 -0.0027 0.0009 0.0002 0.0062 0.0000 -0.0018 27 FE1 4f1+ 0.0007 -0.0006 0.0014 0.0016 0.0006 -0.0014 0.0004 0.0002 0.0006 0.0007 28 FE1 4f2+ 0.0006 -0.0014 0.0020 0.0005 -0.0012 0.0031 0.0013 -0.0009 -0.0028 -0.0025 29 FE1 4f3+ -0.0010 -0.0001 -0.0002 0.0001 0.0002 -0.0012 0.0002 -0.0028 0.0003 0.0017 30 FE2 1s 0.0153 0.0156 0.0030 0.0004 -0.0045 0.0146 0.0020 0.0517 0.0001 -0.0139 31 FE2 1s 0.0376 0.0314 0.0078 0.0012 -0.0131 0.0429 0.0053 0.1541 0.0052 -0.0326 32 FE2 1s 0.0488 0.0779 0.0075 0.0006 0.0019 0.0163 0.0051 0.0372 -0.0243 -0.0535 33 FE2 1s -1.0840 -0.8745 -0.1121 -0.0056 -0.7330 -0.6626 -0.0410 -0.5804 0.2869 0.3851 34 FE2 1s 2.0765 3.1278 0.2947 0.0135 1.8639 0.3832 0.3269 -1.6635 -0.4539 0.7282 35 FE2 1s -0.0980 -0.0672 -0.0002 0.0041 0.0835 0.2074 -0.0267 0.2659 0.0419 0.0850 36 FE2 2px 0.0024 -0.0062 0.0071 0.0034 -0.0013 0.0032 0.0058 -0.0006 -0.0030 -0.0066 37 FE2 2px 0.0186 -0.0474 0.0545 0.0264 -0.0099 0.0248 0.0451 -0.0049 -0.0228 -0.0509 38 FE2 2px -0.0148 0.0359 -0.0322 -0.0405 0.0065 -0.0144 -0.0366 0.0011 0.0243 0.0380 39 FE2 2px 0.0706 -0.0333 -0.0774 0.3465 -0.0457 0.1256 -0.0877 -0.0770 0.1549 0.1062 40 FE2 2px -0.1482 0.1688 -0.2457 -0.2440 0.0504 -0.1928 -0.1741 0.1279 -0.4464 -0.0504 41 FE2 2pz 0.0083 0.0044 0.0003 0.0000 -0.0036 -0.0004 -0.0003 0.0021 0.0003 -0.0006 42 FE2 2pz 0.0633 0.0337 0.0022 -0.0002 -0.0282 -0.0030 -0.0024 0.0159 0.0026 -0.0044 43 FE2 2pz -0.0445 -0.0135 -0.0001 0.0011 -0.0031 0.0168 0.0036 0.0655 -0.0040 -0.0300 44 FE2 2pz -0.6767 -0.3787 -0.0459 -0.0087 0.0797 -0.5191 0.0051 -1.3954 0.0629 0.5598 45 FE2 2pz 0.3688 0.5143 0.0411 0.0027 0.3974 0.2445 0.0339 0.0700 0.1077 0.3835 46 FE2 3d0 0.2164 0.0584 0.0088 0.0008 -0.1517 0.0128 0.0008 0.1897 -0.0026 -0.0764 47 FE2 3d0 -0.4967 -0.1243 -0.0208 -0.0028 0.3761 -0.0810 0.0007 -0.6188 0.0046 0.2448 48 FE2 3d0 -0.4208 -1.0787 -0.1022 -0.0112 -0.3669 -0.2716 -0.0784 -0.2614 -0.0555 -0.3118 49 FE2 3d1+ -0.1419 0.1587 -0.1434 -0.3779 -0.0326 0.0923 0.0031 -0.0374 0.0285 0.0585 50 FE2 3d1+ 0.2930 -0.3260 0.2954 0.9010 0.0716 -0.2155 -0.0334 0.0948 -0.1070 -0.1620 51 FE2 3d1+ -0.3665 0.6468 0.1554 -0.3552 -0.0121 0.1288 0.5936 -0.0294 0.2514 0.4493 52 FE2 3d2+ 0.2442 -0.2459 -0.2470 -0.1977 -0.0073 0.0064 -0.0908 -0.0133 0.0200 0.0065 53 FE2 3d2+ -0.5977 0.6511 0.5683 0.4639 0.0197 -0.0224 0.2285 0.0454 -0.0899 -0.0298 54 FE2 3d2+ 0.8162 -1.2937 -0.4802 -0.1293 -0.0227 -0.0440 -0.8624 -0.0696 -0.0978 -0.1202 55 FE2 4f0 -0.0005 0.0013 0.0004 0.0005 -0.0024 0.0017 0.0005 0.0080 0.0002 -0.0027 56 FE2 4f1+ -0.0003 0.0008 0.0014 -0.0031 -0.0003 0.0006 0.0014 0.0000 -0.0026 0.0019 57 FE2 4f2+ -0.0007 0.0014 -0.0012 -0.0017 0.0009 -0.0025 -0.0026 0.0008 -0.0008 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 -0.0001 -0.0014 0.0008 0.0004 0.0040 0.0009 -0.0010 59 H1 1s -0.0385 0.1570 0.1163 0.1666 -0.7893 0.2227 -0.3497 -0.3394 0.4656 0.5125 60 H1 1s -0.0731 0.0174 -0.4390 -0.4596 1.5937 -0.7271 0.7665 0.7210 -0.9421 -1.1258 61 H23 1s 0.0126 -0.0758 -0.0734 -0.1740 -1.1342 -1.0084 0.3535 0.1599 -0.3279 -0.3445 62 H23 1s 0.1192 -0.1395 0.3891 0.4699 2.0055 2.2738 -0.7562 -0.6057 0.4888 0.7035 63 O1 1s -0.0001 0.0136 0.0511 0.1128 -0.0262 0.0695 -0.0214 -0.0359 0.0004 0.0211 64 O1 1s -0.1648 0.0817 0.0130 0.0623 -0.1910 -0.0206 -0.0615 -0.1078 0.2173 0.1175 65 O1 2px 0.0115 -0.0054 0.0777 0.0479 0.2628 -0.0365 0.0532 0.1269 -0.2067 -0.1360 66 O1 2px 0.0612 0.0511 0.1102 0.2492 -0.3238 0.2934 -0.0546 -0.1679 0.0253 0.0065 67 O1 2px 0.1230 -0.0700 0.3610 0.5595 -0.9852 0.6633 -0.4558 -0.6066 0.6602 0.6206 68 O1 2pz 0.0050 -0.0052 0.1216 0.0885 -0.0039 -0.0431 0.0593 0.1115 0.0376 -0.1111 69 O1 2pz -0.1318 -0.1563 -0.0133 0.1080 0.1460 -0.2249 -0.0195 -0.1383 0.0499 0.2864 70 O1 2pz 1.3626 0.6887 -0.5004 0.2048 0.5139 0.3030 -0.3178 -0.4544 -0.1593 -0.4616 71 O1 3d0 0.0026 0.0147 -0.0213 0.0263 0.0472 -0.0251 0.0248 0.0060 -0.0498 -0.0506 72 O1 3d1+ -0.0158 -0.0210 0.0292 0.0510 0.0293 -0.0574 0.0154 -0.0129 0.0284 0.0233 73 O1 3d2+ -0.0142 0.0199 0.0317 0.0382 -0.1093 0.0351 -0.0595 -0.0430 0.0568 0.0701 74 O23 1s 0.0150 -0.0068 -0.0531 -0.1099 0.0252 -0.0870 0.0192 0.0223 0.0196 0.0144 75 O23 1s -0.1949 -0.2499 -0.0187 -0.0573 -0.3592 -0.2182 0.0517 -0.0381 -0.2011 -0.0528 76 O23 2px -0.0515 0.0072 -0.1101 0.1224 -0.1803 -0.2201 -0.0385 0.0118 0.0320 0.0567 77 O23 2px -0.0502 0.0284 0.1554 -0.0065 0.1135 0.2778 -0.0077 -0.0384 -0.1631 -0.1533 78 O23 2px 0.6826 -1.3269 0.7504 -0.0953 0.4963 0.9647 -0.5160 -0.3909 0.6011 0.9488 79 O23 2py 0.0709 -0.0378 0.1609 -0.0160 -0.3420 -0.2859 0.0682 0.0139 -0.1379 -0.0515 80 O23 2py -0.2185 -0.0557 0.0330 0.2921 0.1678 0.5273 -0.0310 -0.1287 -0.0775 -0.0897 81 O23 2py -0.5458 0.6913 -0.0419 0.7112 0.9788 1.1756 -0.1990 -0.1929 0.2926 0.0839 82 O23 2pz 0.0311 0.0353 -0.1099 -0.0920 -0.0831 0.0840 -0.0582 0.1837 -0.0515 -0.1113 83 O23 2pz -0.3476 -0.2279 -0.0328 -0.1039 0.0605 0.1684 -0.0163 -0.5093 -0.0017 0.2041 84 O23 2pz 1.9669 3.4128 0.8791 -0.1969 1.3096 0.1526 0.7269 -0.4717 -0.3318 0.7121 85 O23 3d2- -0.0013 -0.0327 0.0172 -0.0503 -0.1329 -0.1243 0.0475 0.0292 -0.0409 -0.0404 86 O23 3d1- 0.0486 -0.0083 -0.0067 0.0665 -0.0047 -0.0228 0.0089 0.0589 0.0165 -0.0233 87 O23 3d0 0.0464 -0.0138 0.0181 -0.0255 0.0655 0.0557 -0.0256 -0.0590 0.0355 0.0555 88 O23 3d1+ -0.0070 0.0333 0.0789 -0.0144 0.0016 -0.0240 0.0117 0.0429 0.0153 0.0004 89 O23 3d2+ 0.0467 -0.0290 0.0825 -0.0101 0.0796 0.0646 -0.0399 -0.0098 0.0079 0.0328 90 N12 1s 0.0848 0.0063 0.0092 -0.0060 0.0039 0.0134 -0.0027 0.0009 0.0011 0.0065 91 N12 2px -0.2609 -0.1195 -0.1433 0.1220 0.0821 -0.2551 -0.2115 -0.0166 0.1477 0.2611 92 N12 2px 0.4554 0.0675 -0.1996 0.1429 0.1752 0.0815 0.0941 -0.0938 -0.1599 -0.3275 93 N12 2py -0.5216 -0.0890 0.0511 -0.0809 0.0035 -0.0981 0.2319 -0.1471 -0.0664 -0.2046 94 N12 2py 0.7819 0.3456 0.3607 -0.2152 0.3458 0.1358 -0.0612 -0.1495 0.1658 0.5191 95 N12 2pz -0.3149 -0.0440 -0.1027 0.0465 -0.1018 -0.0643 -0.0837 0.2746 0.0975 0.0591 96 N12 2pz 0.4986 0.0760 -0.0343 0.0248 -0.0347 -0.0860 -0.0149 -0.1286 0.0757 -0.0730 97 N3 1s 0.0108 0.0776 -0.0032 0.0055 0.0090 -0.0155 0.0081 0.0115 0.0039 -0.0049 98 N3 2px 0.0727 0.2909 0.0808 -0.0380 -0.1070 0.1937 0.0665 0.0526 -0.2487 -0.2626 99 N3 2px -0.1737 -0.4394 0.0958 -0.0951 -0.0555 -0.2565 -0.0196 0.1106 0.3482 0.3075 100 N3 2pz -0.1087 -0.4718 0.0685 -0.0303 -0.1950 0.3406 -0.0492 -0.0849 -0.2386 -0.1543 101 N3 2pz 0.1155 0.8568 0.0730 -0.0414 0.1343 -0.4088 0.1972 0.1845 0.2035 0.1434 102 N45 1s -0.0082 -0.0495 0.0129 0.0162 -0.0029 0.0020 0.0024 -0.0061 0.0183 0.0070 103 N45 2px 0.0008 0.1676 -0.0061 -0.0593 0.0631 -0.1789 -0.7565 0.3842 -0.7355 0.4973 104 N45 2px -0.2621 -0.0314 0.0769 -0.0254 -0.1136 0.2096 0.8618 -0.1886 0.7935 -0.4595 105 N45 2py 0.1020 0.1522 -0.2333 -0.2015 -0.0804 0.3367 0.6401 0.2887 0.2441 0.2372 106 N45 2py 0.0672 -0.9179 -0.0860 0.1033 -0.0934 -0.1389 -0.7618 -0.0694 -0.0972 -0.3419 107 N45 2pz 0.0134 -0.2345 0.0491 0.2183 -0.0404 0.3003 0.3480 0.6212 -0.0121 0.6759 108 N45 2pz 0.1463 0.0617 -0.0846 -0.0719 0.0809 -0.3424 -0.3643 -0.6278 -0.2500 -0.8648 109 N6 1s -0.0244 0.0094 -0.0167 -0.0163 -0.0001 -0.0048 -0.0076 0.0031 -0.0103 0.0024 110 N6 2px -0.1206 0.0241 -0.2288 -0.2011 -0.0228 -0.0431 0.2057 -0.1559 -0.3393 0.2658 111 N6 2px 0.3166 -0.0396 0.0453 0.0782 0.0444 0.1063 -0.1797 -0.0755 0.3953 -0.1852 112 N6 2pz -0.0890 0.0542 -0.0604 -0.2270 0.0281 0.0608 -0.4214 0.2544 0.3766 -0.2842 113 N6 2pz 0.1088 0.0229 0.0982 0.0722 -0.0113 -0.0075 0.4342 -0.3277 -0.2170 0.2691 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.3045 1.3199 1.3302 1.3977 1.4163 1.4381 1.4669 1.6466 2.1500 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0411 -0.0048 0.0003 -0.0009 -0.0067 0.0021 -0.0074 0.0015 0.0202 -0.0339 2 FE1 1s -0.1052 -0.0081 -0.0104 0.0211 -0.0253 0.0061 -0.0465 0.0074 -0.0032 -0.1398 3 FE1 1s -0.0949 -0.0315 0.0543 -0.1165 0.0232 0.0021 0.1350 -0.0159 0.3427 0.1390 4 FE1 1s 0.3777 0.1669 -0.3033 0.6350 -0.0222 -0.0094 -0.6602 0.0743 -2.3800 -0.4955 5 FE1 1s 2.6589 0.3905 0.0864 0.0437 0.6394 -0.2425 4.0766 -0.6216 1.3784 -4.3930 6 FE1 1s 0.2403 0.0647 -0.1261 0.2355 0.0624 -0.0284 0.1501 -0.0164 0.1070 -0.4275 7 FE1 2px 0.0009 -0.0024 -0.0105 -0.0021 0.0202 0.0325 -0.0011 0.0153 0.0004 -0.0011 8 FE1 2px 0.0068 -0.0187 -0.0806 -0.0158 0.1552 0.2504 -0.0083 0.1171 0.0033 -0.0088 9 FE1 2px -0.0040 0.0416 0.0932 0.0151 -0.1247 -0.2134 0.0101 -0.0646 -0.0030 0.0109 10 FE1 2px 0.0773 -0.2812 -0.5178 -0.0486 0.3383 0.7922 -0.1435 -0.9155 0.0177 -0.0272 11 FE1 2px -0.1316 -0.4150 0.2218 0.0927 -0.1695 0.1308 0.0262 0.2386 -0.0227 0.0031 12 FE1 2pz -0.0008 -0.0008 0.0020 -0.0039 -0.0034 0.0016 0.0133 -0.0006 0.0192 -0.0130 13 FE1 2pz -0.0065 -0.0065 0.0151 -0.0300 -0.0258 0.0122 0.1023 -0.0050 0.1495 -0.1026 14 FE1 2pz 0.0699 0.0156 -0.0194 0.0401 0.0269 -0.0117 -0.0480 -0.0002 -0.2137 0.0895 15 FE1 2pz -0.9885 -0.1861 0.1600 -0.3813 0.0042 0.0258 0.3556 -0.0307 1.5653 0.8621 16 FE1 2pz -0.4886 -0.1727 0.2992 -0.5785 -0.1837 0.0701 -0.7730 0.0973 -0.2831 1.3040 17 FE1 3d0 -0.2947 -0.0488 0.0349 -0.0731 -0.0399 0.0110 -0.1930 0.0240 0.0829 0.0398 18 FE1 3d0 0.7221 0.1210 -0.0785 0.1697 0.0976 -0.0267 0.5196 -0.0658 -0.1673 -0.2154 19 FE1 3d0 -0.6848 -0.2408 0.3822 -0.7374 -0.2652 0.1221 -0.7137 0.1133 -1.4624 0.0943 20 FE1 3d1+ 0.0067 -0.2298 -0.1411 -0.0029 0.2509 -0.0984 -0.0268 0.0605 0.0041 -0.0007 21 FE1 3d1+ -0.0064 0.6219 0.4844 0.0635 -0.6523 -0.1274 0.0793 -0.1286 -0.0087 0.0038 22 FE1 3d1+ 0.2167 -0.5604 0.2976 -0.0693 0.2804 -0.3053 -0.0314 0.6412 -0.0145 0.0206 23 FE1 3d2+ 0.0602 0.0612 0.0130 -0.0639 -0.1598 0.0648 0.0171 0.0293 -0.0038 0.0004 24 FE1 3d2+ -0.1626 -0.2261 -0.0873 0.1431 0.4446 0.1039 -0.0555 -0.1117 0.0090 -0.0020 25 FE1 3d2+ 0.4582 -0.5189 0.5406 0.1320 -0.1974 -0.1267 -0.0680 -0.4867 -0.0002 -0.0004 26 FE1 4f0 0.0049 0.0002 0.0000 -0.0004 0.0008 0.0003 0.0119 -0.0010 0.0089 -0.0095 27 FE1 4f1+ -0.0003 0.0004 0.0040 0.0028 -0.0070 -0.0085 0.0001 -0.0087 0.0001 0.0003 28 FE1 4f2+ -0.0009 -0.0010 0.0021 0.0024 0.0080 0.0117 -0.0015 -0.0039 0.0004 -0.0002 29 FE1 4f3+ -0.0041 -0.0001 0.0001 -0.0013 0.0015 0.0000 0.0088 -0.0009 0.0073 -0.0053 30 FE2 1s 0.0360 0.0072 -0.0080 0.0163 -0.0046 0.0001 -0.0172 0.0036 0.0318 -0.1968 31 FE2 1s 0.0896 0.0202 -0.0253 0.0499 -0.0084 0.0003 -0.0336 0.0092 0.0714 -0.7854 32 FE2 1s 0.1105 0.0110 0.0008 0.0073 -0.0310 0.0002 -0.1091 0.0127 0.1535 0.6491 33 FE2 1s -0.6455 -0.0049 -0.1497 0.2468 0.3113 -0.0605 0.7379 -0.1199 -0.7948 -0.2397 34 FE2 1s -2.5336 -0.4674 0.1476 -0.4752 -0.7146 0.2616 -4.0230 0.6146 -1.1810 4.9747 35 FE2 1s -0.2915 -0.0511 0.0709 -0.1416 -0.0452 0.0240 -0.1833 0.0226 0.0371 0.3240 36 FE2 2px -0.0023 0.0022 -0.0085 -0.0034 0.0185 0.0354 -0.0007 0.0173 0.0008 0.0040 37 FE2 2px -0.0182 0.0169 -0.0657 -0.0265 0.1444 0.2766 -0.0058 0.1357 0.0060 0.0323 38 FE2 2px 0.0147 -0.0308 0.0738 0.0365 -0.1345 -0.2593 -0.0012 -0.1987 -0.0056 -0.0401 39 FE2 2px 0.0976 0.1811 -0.0582 -0.0966 0.0417 0.0045 0.1235 1.2306 -0.0102 0.0354 40 FE2 2px -0.1321 0.0555 0.0674 0.0826 0.1946 0.1123 -0.0309 -0.0651 0.0060 0.0175 41 FE2 2pz 0.0021 0.0002 0.0007 -0.0014 0.0033 -0.0003 0.0221 -0.0030 -0.0191 0.1260 42 FE2 2pz 0.0160 0.0012 0.0055 -0.0112 0.0258 -0.0020 0.1731 -0.0233 -0.1511 1.0139 43 FE2 2pz 0.0698 0.0117 -0.0127 0.0288 -0.0272 0.0004 -0.1589 0.0227 0.2379 -1.2899 44 FE2 2pz -1.2126 -0.1742 0.0529 -0.1958 0.1456 0.0025 0.2777 -0.0393 -0.6677 1.7041 45 FE2 2pz -1.1000 -0.1231 -0.0309 -0.0075 -0.1025 0.0600 -0.8400 0.1263 -0.1370 1.2657 46 FE2 3d0 0.2003 0.0260 -0.0066 0.0173 0.0144 -0.0041 0.1492 -0.0164 0.0585 -0.0313 47 FE2 3d0 -0.6436 -0.0880 0.0273 -0.0711 -0.0397 0.0151 -0.4259 0.0482 -0.1185 0.1349 48 FE2 3d0 1.0495 0.1148 0.0623 -0.0474 0.1078 -0.0864 0.6941 -0.1250 -0.4659 -0.0321 49 FE2 3d1+ 0.0330 -0.0221 0.0607 0.0364 0.0002 -0.0435 -0.0053 -0.0459 -0.0002 -0.0005 50 FE2 3d1+ -0.0910 0.1012 -0.2316 -0.1371 0.0805 0.2690 0.0291 0.3673 0.0003 0.0021 51 FE2 3d1+ 0.2023 -0.2325 0.0816 -0.1475 0.0598 -0.2959 -0.0077 0.6551 -0.0267 0.0304 52 FE2 3d2+ 0.0168 0.0199 -0.0421 -0.0040 -0.0583 0.0099 0.0079 -0.0552 0.0008 -0.0037 53 FE2 3d2+ -0.0559 -0.0421 0.0841 -0.0144 0.2335 0.0680 -0.0202 0.3027 -0.0037 0.0120 54 FE2 3d2+ -0.0499 0.5520 0.2598 0.3213 -0.4560 -0.2422 0.1601 -0.0339 0.0274 -0.0130 55 FE2 4f0 0.0077 0.0008 0.0002 -0.0002 0.0023 -0.0003 0.0158 -0.0018 -0.0093 -0.0024 56 FE2 4f1+ 0.0000 -0.0021 0.0040 0.0024 -0.0022 -0.0120 -0.0008 -0.0089 0.0000 0.0001 57 FE2 4f2+ 0.0007 -0.0024 -0.0049 -0.0021 -0.0054 -0.0055 -0.0012 -0.0172 0.0000 -0.0008 58 FE2 4f3+ 0.0018 0.0005 -0.0012 0.0026 -0.0016 -0.0002 -0.0106 0.0012 0.0072 -0.0074 59 H1 1s 0.1397 0.2614 0.0899 0.0662 -0.2509 -0.1286 0.0074 -0.1452 0.3076 0.0225 60 H1 1s -0.3940 -0.4825 0.3544 -0.1897 0.0610 -0.7637 -0.0512 -0.1004 1.0120 0.1328 61 H23 1s -0.4713 -0.2845 -0.1269 -0.0116 0.2790 0.1240 -0.0615 0.1558 0.6093 0.0442 62 H23 1s 1.0487 0.4251 -0.0438 -0.3928 -0.4034 0.8370 0.0540 0.1398 2.0409 0.2236 63 O1 1s -0.0099 -0.0106 -0.1243 -0.0365 0.0631 0.0378 -0.0501 0.0083 -0.3000 -0.2284 64 O1 1s 0.0203 0.1759 0.0056 -0.1053 -0.0195 0.1947 -0.0535 0.0902 -0.2110 -0.4252 65 O1 2px -0.0278 -0.1449 0.1524 0.0195 -0.1388 -0.6822 0.0044 -0.2432 0.5264 0.0572 66 O1 2px -0.0017 -0.0358 -0.5965 -0.0444 0.6248 1.3189 -0.0305 0.5680 -1.6304 -0.0754 67 O1 2px 0.3906 0.3804 -0.2881 -0.0590 -0.0675 0.1628 0.0339 -0.0349 -0.7579 -0.0663 68 O1 2pz 0.1653 -0.1170 -0.1367 0.1413 -0.1265 0.3122 -0.5925 -0.6756 0.0015 0.0608 69 O1 2pz -0.3899 0.3901 0.3418 -0.3436 0.0292 -0.5178 1.0485 1.3234 0.0098 -0.0465 70 O1 2pz -0.6119 -0.0104 -0.2566 0.3232 -0.4246 0.3169 -1.2945 -0.2673 -0.4310 0.6913 71 O1 3d0 -0.0376 -0.0296 0.0110 -0.0062 0.0454 0.0348 -0.0245 0.0333 -0.0115 -0.2427 72 O1 3d1+ -0.0260 0.0356 0.0209 -0.0208 -0.0335 -0.0052 0.0632 0.1144 -0.0032 -0.1192 73 O1 3d2+ 0.0215 0.0251 0.0279 0.0176 -0.0306 -0.0619 0.0034 -0.0313 0.0594 -0.1133 74 O23 1s -0.0559 0.0086 0.1108 0.0702 -0.0309 -0.0419 -0.0732 0.0005 -0.5912 -0.4386 75 O23 1s -0.1673 -0.2145 0.0514 0.0080 0.0393 -0.1906 -0.1263 -0.0729 -0.3991 -0.8121 76 O23 2px -0.0471 -0.1358 -0.9532 -0.4216 -0.2954 -0.6170 0.0031 -0.1013 -0.5335 -0.0527 77 O23 2px 0.0115 0.0381 1.3915 0.5775 0.5775 0.9890 -0.0324 0.1940 1.6475 0.0653 78 O23 2px 0.6435 0.4028 -0.3748 -0.0521 -0.7951 -0.5006 0.1081 -0.4036 0.7858 0.0173 79 O23 2py -0.2106 -0.0748 0.6434 0.4286 0.1333 -0.4607 -0.0478 -0.2404 -0.9024 -0.0917 80 O23 2py 0.1978 -0.1329 -1.2842 -0.8042 0.0945 1.0181 0.0321 0.5974 2.8142 0.1147 81 O23 2py 0.1796 0.2074 -0.1177 -0.0680 0.2343 0.5087 -0.0474 0.2280 1.3232 0.0863 82 O23 2pz 0.3078 0.2395 -0.0161 0.2458 -0.1202 -0.3320 -0.9645 0.8481 -0.0089 0.1257 83 O23 2pz -0.7350 -0.6527 -0.0100 -0.4510 0.3849 0.5614 1.6145 -1.6272 0.0589 -0.1272 84 O23 2pz -0.7706 -0.1974 0.0481 -0.0483 -0.2905 -0.0970 -2.7715 0.8990 -0.9256 1.3904 85 O23 3d2- -0.0488 -0.0456 -0.0845 -0.0381 0.0302 0.0467 -0.0014 0.0456 0.0978 -0.1832 86 O23 3d1- 0.0469 0.0544 0.0191 0.0118 -0.0503 -0.0103 -0.0627 0.1293 -0.0038 0.2008 87 O23 3d0 0.0112 0.0195 0.0034 -0.0224 -0.0552 -0.0320 -0.0356 -0.0257 -0.0242 -0.4745 88 O23 3d1+ 0.0348 0.0061 -0.0044 -0.0106 -0.0474 0.0079 -0.0373 0.0347 -0.0022 0.0908 89 O23 3d2+ 0.0354 -0.0232 -0.0813 -0.0423 -0.0145 -0.0439 -0.0006 0.0133 -0.0576 0.1223 90 N12 1s 0.0068 0.0146 0.0035 0.0175 0.0095 -0.0119 0.0054 -0.0106 -0.0144 0.0001 91 N12 2px 0.1875 -0.9402 -0.0265 0.5163 -0.3937 0.1506 0.1113 0.2758 0.0705 0.0038 92 N12 2px -0.4000 1.1149 -0.0863 -0.5602 0.3138 -0.2501 -0.1283 -0.0545 -0.2373 0.0695 93 N12 2py -0.1823 0.6471 -0.3439 0.3525 -0.1048 0.0087 0.0520 -0.0861 0.1365 0.0032 94 N12 2py 0.0401 -0.5954 0.5370 -0.2885 0.0095 0.0510 -0.1863 -0.1850 -0.4288 0.1288 95 N12 2pz 0.0704 -0.1617 0.4689 -1.0021 0.0486 0.0456 -0.2849 -0.0219 -0.0302 0.0142 96 N12 2pz 0.1201 0.4237 -0.7470 1.2445 -0.1007 -0.0047 0.1156 -0.1532 0.3024 0.0415 97 N3 1s 0.0002 -0.0100 -0.0148 0.0005 0.0020 0.0097 0.0040 0.0090 -0.0064 0.0001 98 N3 2px -0.1702 -0.0410 0.0692 -0.0938 -0.6741 0.2037 0.1172 0.0837 -0.1122 -0.0041 99 N3 2px 0.3300 0.2301 0.0788 0.1122 0.4497 -0.1977 -0.0372 -0.2393 0.2712 -0.0718 100 N3 2pz -0.0912 -0.0279 0.1046 -0.0437 -0.2266 0.0159 -0.0187 0.0242 -0.0061 0.0031 101 N3 2pz 0.1581 -0.1050 -0.1002 0.3071 0.3227 -0.0971 -0.0522 0.1766 0.1386 0.0346 102 N45 1s -0.0116 0.0016 0.0100 0.0058 -0.0051 -0.0108 0.0059 -0.0008 -0.0066 -0.0055 103 N45 2px -0.1489 0.2456 -0.0675 0.0665 0.0170 0.1463 -0.0202 -0.0771 0.0491 -0.0650 104 N45 2px 0.3551 -0.4530 -0.0448 -0.1279 0.0536 -0.1826 0.0511 -0.0872 -0.1050 -0.1451 105 N45 2py -0.1973 -0.1398 -0.0785 0.0225 -0.0027 -0.0276 -0.0280 0.0251 0.0758 -0.1124 106 N45 2py 0.4807 0.3873 0.2233 0.1565 -0.1186 -0.1028 0.2367 -0.0027 -0.1427 -0.2558 107 N45 2pz -0.5433 0.0067 -0.0554 0.1413 -0.0146 0.0040 -0.0702 0.0058 0.0173 0.0939 108 N45 2pz 0.8669 0.0731 0.0954 -0.0656 -0.0039 0.0747 -0.1365 -0.1590 -0.2267 -0.0505 109 N6 1s -0.0110 -0.0020 -0.0102 -0.0039 0.0082 0.0099 0.0005 -0.0009 -0.0029 -0.0019 110 N6 2px 0.2295 0.0090 -0.0311 -0.0585 -0.0059 0.0406 -0.0025 -0.0268 -0.0487 0.0694 111 N6 2px -0.3342 0.0104 0.1191 0.0890 -0.1045 -0.1276 -0.0553 0.0188 0.0949 0.1321 112 N6 2pz -0.4259 -0.0322 -0.0668 0.0587 0.0576 0.0012 -0.0266 0.0006 0.0138 0.0467 113 N6 2pz 0.6855 0.0161 0.0380 -0.1176 -0.1251 -0.1060 -0.0649 0.1835 -0.1317 -0.0170 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1948 2.2248 2.2454 2.3159 2.4242 2.4353 2.4880 2.5458 2.6719 2.7186 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0009 -0.0806 -0.0041 -0.0016 -0.0029 -0.0495 -0.2196 0.0057 0.0007 -0.0088 2 FE1 1s 0.0035 -0.2644 -0.0141 -0.0061 -0.0114 -0.1896 -0.8742 0.0231 0.0039 0.0066 3 FE1 1s -0.0033 0.0295 0.0045 0.0037 0.0092 0.1462 0.6864 -0.0201 -0.0072 -0.1880 4 FE1 1s 0.0014 1.1927 0.0353 0.0016 -0.0058 -0.0531 -0.5591 0.0249 0.0263 0.9009 5 FE1 1s 0.1922 3.1031 0.1094 0.0192 -0.0683 -0.3951 0.9776 -0.0501 -0.0961 -1.2393 6 FE1 1s 0.0139 0.3314 0.0111 0.0019 -0.0055 -0.0782 0.0837 -0.0027 -0.0045 -0.0042 7 FE1 2px -0.0454 0.0006 -0.0156 -0.0861 -0.0151 0.0008 0.0017 0.0704 0.0394 -0.0045 8 FE1 2px -0.3596 0.0048 -0.1232 -0.6862 -0.1208 0.0061 0.0137 0.5667 0.3195 -0.0369 9 FE1 2px 0.4419 -0.0060 0.1489 0.8519 0.1659 -0.0087 -0.0183 -0.7679 -0.4031 0.0454 10 FE1 2px -0.9983 -0.0097 0.2343 -0.8453 -0.6467 0.0247 0.0293 1.1619 0.6082 -0.0162 11 FE1 2px -0.2802 0.0007 0.0455 -0.2340 -0.1082 0.0019 0.0113 0.2618 0.2115 -0.0044 12 FE1 2pz 0.0012 -0.1053 -0.0041 -0.0010 0.0001 0.0141 -0.0658 0.0011 0.0018 0.0821 13 FE1 2pz 0.0093 -0.8347 -0.0322 -0.0082 0.0010 0.1138 -0.5282 0.0090 0.0149 0.6650 14 FE1 2pz -0.0098 1.0327 0.0400 0.0103 -0.0007 -0.1137 0.6784 -0.0120 -0.0186 -0.8160 15 FE1 2pz -0.0152 -1.9366 -0.0706 -0.0148 0.0079 0.1984 -1.2032 0.0143 0.0077 0.0412 16 FE1 2pz -0.0456 -0.9811 -0.0332 -0.0053 0.0181 0.1810 -0.3658 0.0109 0.0186 0.1665 17 FE1 3d0 -0.0022 0.0190 0.0004 0.0004 0.0001 -0.0097 -0.0210 0.0005 0.0025 0.0781 18 FE1 3d0 0.0100 0.0142 0.0010 -0.0002 -0.0031 -0.0392 0.0690 -0.0016 -0.0077 -0.1946 19 FE1 3d0 -0.0217 0.5529 0.0195 0.0035 0.0112 0.0332 0.4217 0.0029 0.0173 0.0935 20 FE1 3d1+ -0.0575 0.0008 -0.0352 0.0160 -0.0247 0.0016 0.0025 0.0771 -0.0196 0.0022 21 FE1 3d1+ 0.2511 0.0017 0.0178 0.0031 0.1399 -0.0061 -0.0063 -0.2190 -0.0102 -0.0143 22 FE1 3d1+ 0.2239 0.0066 -0.2913 0.1840 0.3154 -0.0129 -0.0055 -0.5423 -0.3979 0.0139 23 FE1 3d2+ 0.0240 -0.0011 0.0010 0.1067 -0.0217 0.0007 0.0002 0.0171 0.0216 -0.0039 24 FE1 3d2+ -0.1116 0.0015 0.0489 -0.3146 0.0090 -0.0001 0.0004 -0.0104 -0.0257 0.0163 25 FE1 3d2+ -0.1783 -0.0052 0.0986 -0.4136 0.0491 0.0001 0.0101 0.2291 0.1381 -0.0148 26 FE1 4f0 0.0004 -0.0087 -0.0005 -0.0001 -0.0005 -0.0111 -0.0048 0.0003 -0.0005 -0.0259 27 FE1 4f1+ 0.0092 0.0000 -0.0067 -0.0016 0.0066 -0.0002 -0.0002 -0.0037 -0.0011 0.0001 28 FE1 4f2+ -0.0101 -0.0004 0.0094 -0.0224 -0.0026 0.0002 0.0000 0.0078 -0.0005 0.0014 29 FE1 4f3+ 0.0002 -0.0191 -0.0007 -0.0001 -0.0004 -0.0101 -0.0099 0.0002 -0.0006 -0.0249 30 FE2 1s 0.0046 0.0693 0.0005 -0.0004 0.0054 0.2300 -0.2173 0.0004 0.0033 0.0210 31 FE2 1s 0.0189 0.2685 0.0014 -0.0018 0.0218 0.9290 -0.9097 0.0021 0.0146 0.1154 32 FE2 1s -0.0175 -0.1829 0.0003 0.0021 -0.0179 -0.7778 0.8624 -0.0032 -0.0169 -0.2211 33 FE2 1s 0.0207 -0.4350 -0.0229 -0.0080 -0.0052 0.0013 -1.4824 0.0219 0.0176 0.4218 34 FE2 1s -0.2022 -3.1940 -0.1020 -0.0123 0.0791 0.4693 0.1535 0.0250 0.0792 0.6861 35 FE2 1s -0.0129 -0.3814 -0.0138 -0.0031 0.0029 0.0413 -0.1142 0.0041 0.0067 0.1299 36 FE2 2px 0.1237 0.0027 -0.0432 -0.0160 0.0771 -0.0014 0.0004 0.0290 -0.0116 -0.0001 37 FE2 2px 0.9979 0.0216 -0.3488 -0.1301 0.6290 -0.0115 0.0031 0.2386 -0.0961 -0.0010 38 FE2 2px -1.2542 -0.0265 0.4258 0.1466 -0.8177 0.0160 -0.0030 -0.2525 0.0619 0.0039 39 FE2 2px 1.2915 0.0160 -0.2114 0.3375 0.8899 -0.0274 -0.0154 -0.5896 0.4184 -0.0122 40 FE2 2px 0.4034 0.0044 -0.0439 0.0902 0.2207 -0.0072 -0.0015 -0.0961 0.1317 -0.0008 41 FE2 2pz -0.0038 -0.0417 -0.0008 0.0001 0.0028 0.0820 0.0084 -0.0009 0.0000 -0.0215 42 FE2 2pz -0.0303 -0.3367 -0.0066 0.0005 0.0225 0.6704 0.0694 -0.0073 -0.0002 -0.1768 43 FE2 2pz 0.0383 0.4531 0.0090 -0.0005 -0.0277 -0.8023 -0.1073 0.0091 -0.0007 0.2055 44 FE2 2pz -0.0379 -1.5193 -0.0449 -0.0067 0.0204 0.2688 -0.2953 0.0011 0.0199 0.3276 45 FE2 2pz -0.0518 -1.1187 -0.0382 -0.0072 0.0162 0.1460 -0.0935 0.0101 0.0232 0.3692 46 FE2 3d0 0.0016 0.0228 0.0007 0.0002 -0.0008 -0.0103 -0.0055 0.0001 0.0002 0.0385 47 FE2 3d0 -0.0071 -0.1463 -0.0052 -0.0016 0.0015 0.0029 -0.0261 0.0013 0.0018 -0.0341 48 FE2 3d0 0.0439 -0.5167 -0.0114 0.0025 0.0096 0.2441 -0.2517 -0.0138 -0.0057 0.1461 49 FE2 3d1+ -0.0071 -0.0002 0.0140 -0.0532 -0.0112 0.0019 0.0014 0.0980 -0.0868 0.0039 50 FE2 3d1+ 0.0247 -0.0016 0.0166 0.2058 -0.0238 -0.0059 -0.0064 -0.4240 0.3744 -0.0119 51 FE2 3d1+ 0.4278 -0.0021 0.0296 0.1696 0.6153 -0.0188 0.0014 -0.1394 0.1592 0.0004 52 FE2 3d2+ -0.0393 -0.0002 -0.0012 0.0196 0.0548 -0.0003 0.0004 0.0648 -0.0512 0.0015 53 FE2 3d2+ 0.0904 -0.0011 0.0373 -0.0177 -0.1541 -0.0006 -0.0017 -0.2602 0.2291 -0.0049 54 FE2 3d2+ 0.5101 0.0083 0.0129 -0.1088 0.0327 0.0041 -0.0093 0.0488 0.0619 -0.0124 55 FE2 4f0 0.0000 0.0079 0.0006 0.0002 -0.0008 -0.0171 0.0115 -0.0002 0.0001 0.0024 56 FE2 4f1+ -0.0046 0.0001 -0.0078 -0.0089 -0.0009 0.0004 0.0003 0.0203 -0.0208 0.0002 57 FE2 4f2+ -0.0100 0.0004 -0.0096 -0.0016 0.0052 0.0001 0.0002 0.0239 -0.0312 0.0010 58 FE2 4f3+ -0.0001 0.0009 0.0000 0.0001 0.0004 0.0160 -0.0096 -0.0001 -0.0003 -0.0082 59 H1 1s 0.0735 0.0507 -0.0457 -0.1320 0.0461 0.0383 -0.1844 0.0444 -0.4609 -0.4221 60 H1 1s 0.2807 -0.0321 0.1247 -0.3021 0.1723 -0.0646 0.3587 0.2422 0.4727 0.1017 61 H23 1s -0.0836 0.0928 0.0461 0.1315 -0.0437 0.0768 -0.3648 -0.0389 0.4321 -0.8055 62 H23 1s -0.2985 -0.0742 -0.1217 0.3065 -0.1822 -0.1162 0.6978 -0.2591 -0.4754 0.2356 63 O1 1s -0.2874 -0.1389 -0.6550 0.4147 -0.0739 0.2128 -0.5611 -0.1534 -0.7930 -0.3633 64 O1 1s -0.5204 -0.2724 -0.9163 0.8597 -0.2416 0.2580 -1.0060 -0.5611 -1.4648 -0.5610 65 O1 2px 0.1143 0.0225 -0.1146 -0.1516 0.0995 0.0671 -0.0502 0.1556 -0.0778 -0.1685 66 O1 2px -0.3326 0.0014 0.2100 0.3650 -0.2513 -0.1088 0.2546 -0.3287 0.4569 0.6280 67 O1 2px -0.2587 0.1192 -0.0890 0.3152 -0.1841 0.0996 -0.4678 -0.3131 -0.6142 -0.0670 68 O1 2pz -0.0083 -0.0060 0.0077 -0.0432 -0.0056 0.0956 0.0036 0.1043 -0.0677 0.0525 69 O1 2pz 0.2767 -0.0820 -0.0565 0.2501 0.1511 -0.1634 -0.0546 -0.4579 0.1966 -0.1370 70 O1 2pz 0.6640 -0.0911 -0.0500 0.2784 0.2088 -0.0135 0.1795 -0.2223 -0.0027 0.0976 71 O1 3d0 -0.0223 -0.2631 0.4642 0.3111 0.1554 0.1692 0.2225 0.2527 -0.4071 -0.3468 72 O1 3d1+ -0.2115 0.2835 -0.0406 -0.2552 0.0774 0.4097 0.0137 0.4541 -0.3591 0.1955 73 O1 3d2+ 0.0535 -0.1718 0.3030 0.1316 0.1423 0.0770 0.3128 0.2777 0.4419 0.2753 74 O23 1s 0.3056 -0.3196 0.6253 -0.4255 0.0929 0.4184 -1.1140 0.1721 0.7794 -0.7879 75 O23 1s 0.5544 -0.5919 0.8601 -0.8790 0.2634 0.5028 -1.9772 0.5988 1.4425 -1.2513 76 O23 2px 0.0799 -0.0149 -0.0364 -0.0131 0.0885 -0.0686 0.0553 0.1549 0.0497 0.1555 77 O23 2px -0.2156 -0.0157 0.0068 0.0320 -0.2263 0.1123 -0.2630 -0.4132 -0.0955 -0.5859 78 O23 2px -0.1186 -0.1345 0.1031 0.1202 -0.2116 -0.0846 0.4416 -0.2808 -0.6467 0.0828 79 O23 2py 0.0993 -0.0228 -0.1118 -0.1681 0.0597 -0.1182 0.0931 0.0913 -0.1058 0.2768 80 O23 2py -0.2931 -0.0376 0.2258 0.4012 -0.1581 0.1934 -0.4479 -0.1356 0.5309 -1.0383 81 O23 2py -0.2467 -0.2147 -0.1689 0.2954 -0.1069 -0.1641 0.7901 -0.2231 -0.3453 0.1560 82 O23 2pz 0.0024 -0.0137 -0.0078 0.0446 0.0158 0.1859 0.0021 -0.1078 0.0721 0.0900 83 O23 2pz -0.2697 -0.1668 0.0466 -0.2555 -0.1705 -0.2962 -0.0836 0.4657 -0.2040 -0.2243 84 O23 2pz -0.7989 -0.2103 0.0377 -0.2773 -0.1631 -0.0188 0.4083 0.2437 0.0612 0.1912 85 O23 3d2- 0.1471 -0.2755 0.0818 -0.5216 -0.2647 0.1378 0.5250 -0.5179 -0.5936 0.4769 86 O23 3d1- 0.1022 -0.4814 -0.0998 -0.0908 -0.5400 -0.6775 0.0040 0.6758 -0.3445 -0.2685 87 O23 3d0 0.0522 -0.4695 -0.4867 -0.3174 -0.1424 0.3418 0.4480 -0.2736 0.3809 -0.6758 88 O23 3d1+ -0.6014 -0.2841 0.0362 -0.3639 1.0329 -0.4358 -0.0075 -0.2378 -0.1436 -0.1533 89 O23 3d2+ 0.3296 0.1418 0.7724 -0.6351 -0.1818 -0.0749 -0.3195 -0.3077 -0.1815 -0.2561 90 N12 1s 0.0011 -0.0002 -0.0007 0.0009 -0.0004 0.0001 -0.0091 0.0009 0.0006 0.0133 91 N12 2px 0.0329 -0.0539 -0.0333 -0.0032 0.0071 0.0003 -0.0419 -0.0023 0.0122 0.0327 92 N12 2px -0.0101 -0.0134 0.0600 0.2654 -0.0556 0.0210 -0.0618 -0.0870 -0.0700 0.0400 93 N12 2py -0.0203 -0.0961 -0.0029 -0.0232 -0.0251 0.0017 -0.0724 0.0388 0.0212 0.0573 94 N12 2py -0.0075 -0.0160 -0.0024 -0.1563 0.0754 0.0331 -0.0952 0.0252 0.0498 0.0577 95 N12 2pz -0.0028 -0.0452 -0.0244 -0.0236 -0.0178 0.0158 -0.0559 0.0250 0.0198 0.0579 96 N12 2pz -0.0276 0.0011 0.0976 0.0098 -0.0607 -0.0632 0.0530 0.1166 0.0812 0.0580 97 N3 1s -0.0010 -0.0006 0.0003 -0.0008 0.0006 -0.0002 -0.0045 -0.0013 -0.0006 0.0071 98 N3 2px -0.0016 0.0629 -0.0125 -0.0231 -0.0193 0.0001 0.0457 0.0348 0.0266 -0.0397 99 N3 2px 0.0025 0.0045 0.0303 -0.0007 0.0314 -0.0216 0.0552 -0.0313 -0.0059 -0.0359 100 N3 2pz 0.0037 -0.0250 0.0215 0.0210 0.0169 0.0067 -0.0303 -0.0217 -0.0157 0.0307 101 N3 2pz 0.0240 0.0055 -0.0963 -0.0089 0.0580 -0.0364 0.0273 -0.1184 -0.0837 0.0359 102 N45 1s -0.0004 0.0023 -0.0015 -0.0011 0.0005 -0.0035 -0.0066 0.0023 -0.0024 0.0038 103 N45 2px 0.0163 0.0388 -0.0227 -0.0310 0.0038 -0.0213 -0.0066 0.0306 -0.0012 0.0060 104 N45 2px -0.2225 0.0213 0.0645 0.1374 0.0478 0.0317 -0.0868 -0.0023 -0.1366 0.0188 105 N45 2py 0.0452 0.0663 -0.0176 0.0036 0.0530 -0.0384 -0.0128 0.0194 -0.0212 0.0117 106 N45 2py 0.1576 0.0519 -0.0136 -0.0939 -0.0632 0.0618 -0.1545 0.0457 0.0114 0.0120 107 N45 2pz -0.0394 -0.0428 0.0308 0.0108 -0.0271 0.0251 0.0315 -0.0187 0.0194 -0.0054 108 N45 2pz -0.0302 -0.0719 -0.0441 -0.0410 -0.1369 0.0571 -0.0570 0.0104 -0.0460 -0.0288 109 N6 1s 0.0012 0.0009 0.0015 0.0007 -0.0013 -0.0019 -0.0029 -0.0018 0.0025 0.0017 110 N6 2px 0.0443 -0.0367 -0.0288 -0.0117 0.0510 0.0207 0.0085 0.0301 -0.0196 -0.0055 111 N6 2px -0.0078 -0.0264 0.0173 -0.0147 -0.0302 -0.0305 0.0842 0.0423 -0.0521 -0.0093 112 N6 2pz 0.0318 -0.0184 -0.0328 -0.0120 0.0267 0.0121 0.0157 0.0191 -0.0196 -0.0018 113 N6 2pz 0.0562 -0.0407 0.0444 0.0466 0.1505 0.0224 -0.0275 -0.0203 0.0443 -0.0156 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7454 2.8925 3.1071 3.2715 3.5182 4.9275 4.9366 4.9670 4.9689 5.2315 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0002 -0.2708 -0.0022 0.5124 0.3720 0.0000 -0.0223 -0.0008 0.0331 0.0139 2 FE1 1s 0.0010 -1.1062 -0.0094 2.2744 1.7296 0.0002 -0.1093 -0.0038 0.1660 0.0691 3 FE1 1s -0.0090 0.9592 0.0102 -2.5445 -2.2010 -0.0002 0.1468 0.0054 -0.2397 -0.0948 4 FE1 1s 0.0387 -0.0416 -0.0087 3.3776 3.2980 0.0000 -0.3345 -0.0094 0.4236 0.1491 5 FE1 1s -0.0357 -0.0996 0.0245 -1.2794 -1.2531 0.0089 -0.1835 -0.0004 0.0212 0.3294 6 FE1 1s 0.0000 0.0110 0.0010 0.2047 -0.0120 0.0007 -0.0336 -0.0001 0.0135 0.0415 7 FE1 2px 0.0888 0.0001 0.0387 -0.0002 0.0000 -0.0013 0.0000 0.0034 0.0001 -0.0001 8 FE1 2px 0.7220 0.0005 0.3208 -0.0013 0.0004 -0.0119 -0.0001 0.0307 0.0006 -0.0007 9 FE1 2px -0.8813 -0.0013 -0.3154 0.0020 -0.0002 0.0182 0.0001 -0.0463 -0.0009 0.0015 10 FE1 2px 0.0154 0.0095 -0.9961 -0.0031 -0.0048 -0.0013 -0.0009 0.0287 0.0013 0.0033 11 FE1 2px 0.0227 0.0027 -0.1259 0.0021 0.0062 -0.0132 -0.0009 -0.0086 0.0010 0.0022 12 FE1 2pz 0.0032 0.0652 0.0001 -0.0172 0.0028 0.0000 0.0012 0.0000 -0.0012 -0.0007 13 FE1 2pz 0.0256 0.5340 0.0009 -0.1421 0.0240 -0.0001 0.0107 0.0002 -0.0107 -0.0088 14 FE1 2pz -0.0313 -0.6308 -0.0012 0.2790 0.1000 0.0002 -0.0261 -0.0007 0.0365 0.0250 15 FE1 2pz -0.0016 -0.2526 -0.0004 -2.3307 -1.7986 -0.0014 0.2725 0.0075 -0.2996 -0.2102 16 FE1 2pz 0.0048 0.0224 -0.0045 -0.1149 0.0840 -0.0023 0.0727 0.0009 -0.0333 -0.1205 17 FE1 3d0 0.0026 -0.0407 -0.0003 -0.0616 -0.0467 -0.0001 0.0169 0.0004 -0.0184 -0.0079 18 FE1 3d0 -0.0067 0.1736 0.0020 0.3188 0.0832 0.0004 -0.0625 -0.0014 0.0483 0.0336 19 FE1 3d0 0.0042 -0.2065 -0.0059 1.0307 0.7300 -0.0010 -0.0542 -0.0031 0.1603 0.0766 20 FE1 3d1+ -0.0483 0.0009 -0.1275 -0.0005 -0.0006 -0.0027 0.0000 -0.0026 -0.0001 0.0006 21 FE1 3d1+ 0.3420 -0.0037 0.6632 0.0000 0.0018 -0.0025 0.0001 0.0392 0.0008 -0.0031 22 FE1 3d1+ -0.0542 -0.0016 0.3050 0.0063 0.0050 0.0066 -0.0010 -0.0202 -0.0015 -0.0028 23 FE1 3d2+ 0.0774 0.0001 0.0407 -0.0002 -0.0004 0.0000 0.0000 0.0012 0.0000 0.0004 24 FE1 3d2+ -0.3613 0.0009 -0.3088 0.0002 0.0008 0.0035 0.0001 -0.0214 -0.0001 -0.0007 25 FE1 3d2+ 0.2722 0.0044 -0.2983 0.0030 -0.0026 -0.0036 -0.0008 0.0343 -0.0008 0.0005 26 FE1 4f0 -0.0010 -0.0107 0.0005 0.0244 -0.0874 0.0002 -0.0166 0.0008 -0.0807 -0.7059 27 FE1 4f1+ 0.0091 -0.0001 0.0410 0.0005 0.0010 -0.0070 0.0000 0.0612 0.0011 0.1565 28 FE1 4f2+ -0.0275 0.0003 -0.0709 0.0002 0.0000 0.0050 0.0000 -0.0586 -0.0007 0.0704 29 FE1 4f3+ -0.0011 -0.0200 0.0004 -0.0223 -0.0865 -0.0001 0.0212 0.0017 -0.0854 0.6810 30 FE2 1s 0.0018 -0.3533 -0.0029 -0.4409 0.2340 0.0002 0.0170 -0.0003 0.0237 -0.0200 31 FE2 1s 0.0086 -1.5429 -0.0130 -2.0217 1.1030 0.0010 0.0846 -0.0016 0.1221 -0.0998 32 FE2 1s -0.0130 1.6378 0.0150 2.4249 -1.4021 -0.0011 -0.1167 0.0025 -0.1813 0.1357 33 FE2 1s 0.0181 -1.4754 -0.0149 -3.5580 1.3022 0.0014 0.1808 -0.0021 0.1893 -0.2789 34 FE2 1s 0.0154 0.6512 -0.0204 1.1724 0.5491 -0.0099 0.2351 0.0020 -0.0647 -0.2948 35 FE2 1s 0.0043 -0.0276 -0.0008 -0.1834 0.0027 -0.0006 0.0365 0.0002 -0.0239 -0.0370 36 FE2 2px 0.0089 -0.0001 0.0066 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 37 FE2 2px 0.0724 -0.0009 0.0566 0.0007 0.0004 -0.0005 0.0003 0.0006 0.0000 -0.0018 38 FE2 2px -0.1301 0.0008 -0.0244 -0.0014 -0.0005 0.0008 -0.0005 0.0144 0.0002 0.0024 39 FE2 2px 0.1275 -0.0002 -0.3612 0.0046 -0.0004 0.0078 0.0014 -0.2275 -0.0037 0.0031 40 FE2 2px -0.0337 0.0015 -0.0698 0.0021 0.0024 0.0004 0.0023 -0.0027 -0.0005 -0.0021 41 FE2 2pz -0.0007 -0.0252 -0.0002 -0.0076 0.0127 -0.0001 0.0013 0.0001 0.0002 -0.0007 42 FE2 2pz -0.0057 -0.2099 -0.0019 -0.0627 0.1078 -0.0005 0.0118 0.0005 0.0016 -0.0060 43 FE2 2pz 0.0064 0.3079 0.0035 0.2147 -0.2648 0.0008 -0.0289 -0.0007 -0.0204 0.0189 44 FE2 2pz 0.0144 -0.6190 -0.0138 -2.5227 0.7324 -0.0031 0.2481 0.0039 0.1135 -0.2294 45 FE2 2pz 0.0105 0.0617 -0.0047 -0.0548 0.1980 -0.0023 0.1030 -0.0008 -0.0396 -0.0992 46 FE2 3d0 0.0015 0.0056 0.0005 0.0882 -0.0298 0.0001 -0.0079 -0.0001 0.0008 0.0158 47 FE2 3d0 -0.0019 -0.0077 -0.0014 -0.4292 0.0124 -0.0004 0.0405 0.0008 -0.0153 -0.0607 48 FE2 3d0 0.0115 -0.4551 -0.0041 -1.0525 0.1237 0.0013 0.1201 0.0008 0.0171 -0.0375 49 FE2 3d1+ -0.0542 -0.0007 0.0697 -0.0004 0.0003 -0.0010 0.0001 0.0193 0.0001 -0.0001 50 FE2 3d1+ 0.1092 0.0029 -0.3193 0.0017 -0.0012 0.0076 0.0000 -0.0979 -0.0008 0.0029 51 FE2 3d1+ -0.0032 0.0020 -0.1200 0.0091 0.0079 0.0005 -0.0003 -0.0945 -0.0037 0.0011 52 FE2 3d2+ -0.0153 -0.0005 0.0127 -0.0005 -0.0005 0.0009 0.0002 0.0098 0.0000 -0.0003 53 FE2 3d2+ 0.0287 0.0021 -0.1027 0.0025 0.0021 -0.0035 -0.0007 -0.0543 -0.0004 0.0021 54 FE2 3d2+ 0.1589 -0.0022 -0.1616 -0.0088 -0.0123 -0.0036 0.0045 -0.0205 -0.0004 -0.0006 55 FE2 4f0 0.0002 -0.0001 -0.0003 0.0176 0.0825 -0.0021 0.6814 0.0147 -0.7213 -0.0163 56 FE2 4f1+ 0.0026 0.0000 0.0342 0.0003 -0.0002 0.8057 0.0065 -0.5885 -0.0084 0.0045 57 FE2 4f2+ -0.0059 -0.0005 0.0424 -0.0003 0.0004 -0.5923 -0.0015 -0.8017 -0.0162 0.0049 58 FE2 4f3+ -0.0005 0.0079 0.0005 0.0356 -0.0676 -0.0064 0.7298 -0.0101 0.6752 -0.0154 59 H1 1s 0.5423 0.2541 -0.3677 -0.0474 0.1106 -0.0061 -0.0042 0.0119 -0.0037 -0.0018 60 H1 1s 0.0273 0.0430 -0.0747 0.0404 -0.3460 -0.0315 0.0169 0.0396 -0.0604 0.0059 61 H23 1s -0.5922 0.5089 0.3699 -0.0937 0.2319 0.0060 -0.0091 -0.0116 -0.0073 -0.0015 62 H23 1s -0.0152 0.0789 0.0821 0.0777 -0.7055 0.0324 0.0342 -0.0383 -0.1237 0.0331 63 O1 1s -0.0838 -0.2265 1.3955 0.2223 -0.9654 0.0056 -0.0050 0.1402 -0.1320 0.0015 64 O1 1s -0.2811 -0.2097 2.5029 0.2997 -1.9236 0.0188 -0.0055 0.2387 -0.2723 -0.0029 65 O1 2px 0.1879 -0.0492 0.0960 0.0522 -0.1783 -0.0114 -0.0017 0.0456 -0.0337 -0.0006 66 O1 2px -0.7140 -0.1346 -0.4042 -0.1030 0.9711 0.0332 -0.0022 -0.1586 0.1779 0.0021 67 O1 2px -0.0306 -0.2267 0.3189 0.0002 0.3954 0.0246 -0.0231 0.0098 0.0579 -0.0132 68 O1 2pz -0.0966 0.0524 -0.0522 0.0524 0.0062 0.0086 -0.0033 0.0292 -0.0222 0.0011 69 O1 2pz 0.3310 -0.1945 0.2595 -0.4661 -0.0714 -0.0163 0.0342 -0.1004 0.0458 -0.0251 70 O1 2pz -0.0812 0.1191 -0.0145 0.6963 0.2741 0.0058 -0.0164 -0.0045 0.0197 -0.0165 71 O1 3d0 0.3532 0.1417 -0.0390 0.0141 0.1755 0.0008 -0.0050 0.0163 0.0127 0.0027 72 O1 3d1+ -0.4932 0.1954 -0.1934 0.2228 0.0081 0.0016 -0.0141 0.0340 -0.0140 0.0123 73 O1 3d2+ -0.3217 -0.3285 0.5066 0.0880 -0.2350 0.0013 0.0020 0.0178 -0.0217 0.0005 74 O23 1s 0.0343 -0.4272 -1.3893 0.4508 -1.9475 -0.0056 -0.0074 -0.1334 -0.2715 0.0125 75 O23 1s 0.2005 -0.3712 -2.4867 0.6088 -3.8762 -0.0188 -0.0052 -0.2246 -0.5576 0.0091 76 O23 2px 0.1313 0.0488 -0.0725 -0.0525 0.1776 0.0078 0.0016 0.0209 0.0347 -0.0019 77 O23 2px -0.4630 0.1374 0.2232 0.1044 -0.9683 -0.0092 0.0024 -0.0458 -0.1806 0.0073 78 O23 2px 0.1812 0.2167 0.2175 -0.0086 -0.4181 0.0235 0.0217 0.0570 -0.0586 0.0168 79 O23 2py 0.1647 0.0834 0.1498 -0.0923 0.3092 -0.0178 0.0027 0.0388 0.0602 -0.0088 80 O23 2py -0.6484 0.2438 -0.5771 0.1840 -1.6820 0.0441 0.0040 -0.1475 -0.3143 0.0267 81 O23 2py -0.1322 0.3820 0.2549 -0.0019 -0.6884 0.0156 0.0359 -0.0210 -0.1000 0.0294 82 O23 2pz 0.1027 0.1052 0.0528 0.1063 0.0139 -0.0087 -0.0063 -0.0281 -0.0457 0.0091 83 O23 2pz -0.3461 -0.3871 -0.2622 -0.9397 -0.1488 0.0161 0.0671 0.0992 0.0958 -0.0647 84 O23 2pz 0.0822 0.2516 -0.0003 1.4125 0.5702 -0.0111 -0.0396 0.0030 0.0407 -0.0264 85 O23 3d2- 0.2310 -0.5698 -0.2126 0.1534 -0.4120 -0.0035 0.0034 -0.0044 -0.0381 0.0017 86 O23 3d1- -0.4616 -0.3394 -0.1887 -0.3897 -0.0156 -0.0022 0.0245 0.0334 0.0256 -0.0224 87 O23 3d0 -0.3923 0.2867 0.0383 0.0293 0.3535 -0.0009 -0.0099 -0.0170 0.0248 0.0025 88 O23 3d1+ -0.2338 -0.1962 -0.0680 -0.2226 -0.0071 0.0068 0.0141 0.0097 0.0145 -0.0146 89 O23 3d2+ -0.3092 0.3246 0.6464 -0.0893 0.2389 -0.0037 -0.0022 0.0258 0.0224 -0.0042 90 N12 1s 0.0030 0.0024 0.0070 -0.0027 -0.0029 0.0059 0.0252 -0.0059 -0.0500 -0.0266 91 N12 2px 0.0324 0.0098 0.0186 -0.0038 0.0066 0.0006 0.0030 -0.0020 -0.0061 -0.0025 92 N12 2px -0.0543 -0.0766 0.2374 0.1173 0.1022 -0.0020 -0.0015 0.0058 0.0244 -0.0014 93 N12 2py 0.0387 0.0170 0.0313 -0.0069 0.0113 0.0006 0.0053 0.0017 -0.0104 -0.0059 94 N12 2py 0.0863 -0.1278 -0.1056 0.2070 0.1753 0.0001 -0.0034 0.0116 0.0406 0.0027 95 N12 2pz 0.0337 0.0021 0.0224 0.0126 0.0309 0.0014 0.0031 0.0011 -0.0051 -0.0020 96 N12 2pz 0.0232 0.0971 -0.0832 0.1240 0.1551 -0.0024 -0.0128 0.0053 -0.0043 -0.0101 97 N3 1s -0.0027 0.0015 -0.0065 -0.0013 -0.0015 -0.0056 0.0123 0.0085 -0.0247 -0.0224 98 N3 2px 0.0530 -0.0104 0.0396 0.0022 -0.0087 0.0004 -0.0022 0.0008 0.0045 0.0024 99 N3 2px 0.0413 0.0750 0.0306 -0.1175 -0.1010 -0.0001 0.0015 0.0141 -0.0238 -0.0015 100 N3 2pz -0.0270 0.0014 -0.0219 0.0043 0.0126 -0.0017 0.0023 -0.0003 -0.0040 -0.0029 101 N3 2pz -0.0220 0.0482 0.0823 0.0663 0.0833 0.0025 -0.0071 -0.0058 -0.0023 -0.0040 102 N45 1s -0.0007 -0.0039 0.0055 0.0154 -0.0062 0.0015 -0.0278 0.0311 -0.0155 0.0955 103 N45 2px 0.0021 0.0000 -0.0043 0.0104 0.0026 0.0033 -0.0037 0.0082 0.0000 0.0071 104 N45 2px -0.1079 -0.1019 0.1478 -0.1179 0.0227 -0.0056 0.0028 0.0071 -0.0010 -0.0045 105 N45 2py -0.0064 -0.0009 0.0202 0.0180 0.0053 -0.0025 -0.0073 0.0068 -0.0004 0.0124 106 N45 2py 0.0622 -0.1748 -0.0510 -0.2115 0.0266 0.0069 0.0135 -0.0195 -0.0002 -0.0070 107 N45 2pz 0.0060 0.0213 -0.0173 -0.0029 -0.0036 -0.0028 0.0029 -0.0059 -0.0063 -0.0085 108 N45 2pz -0.0154 -0.0074 0.0508 0.1735 -0.1110 0.0062 0.0146 0.0332 -0.0031 0.0116 109 N6 1s 0.0011 -0.0013 -0.0057 0.0083 -0.0035 -0.0008 -0.0204 -0.0170 -0.0018 0.0456 110 N6 2px -0.0051 0.0003 0.0153 -0.0098 -0.0023 -0.0009 0.0046 0.0093 0.0000 -0.0070 111 N6 2px -0.0037 0.0979 0.0297 0.1161 -0.0209 0.0009 -0.0066 -0.0110 0.0003 0.0035 112 N6 2pz -0.0068 0.0102 0.0179 -0.0021 -0.0019 0.0025 0.0019 0.0053 -0.0032 -0.0042 113 N6 2pz 0.0172 -0.0029 -0.0538 0.0911 -0.0534 -0.0057 0.0062 -0.0302 -0.0027 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2361 5.3033 5.3131 5.4452 5.5474 5.5675 5.6861 40.0801 40.1141 40.4799 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0030 -0.0035 0.0489 -0.0113 -0.0139 -0.0013 -0.0004 0.0000 -0.0008 0.0001 2 FE1 1s -0.0149 -0.0184 0.2553 -0.0499 -0.0831 -0.0077 -0.0027 0.0000 0.0022 -0.0004 3 FE1 1s 0.0200 0.0283 -0.4004 0.0440 0.1646 0.0151 0.0066 0.0000 0.0011 0.0009 4 FE1 1s -0.0297 -0.0535 0.8109 0.0030 -0.6143 -0.0585 -0.0320 0.0000 -0.1069 -0.0012 5 FE1 1s -0.0504 0.0229 -0.4904 0.5723 1.0499 0.1198 0.0701 -0.0003 -0.6967 -0.0079 6 FE1 1s -0.0073 0.0004 -0.0180 0.0166 0.0254 0.0029 0.0020 0.0000 -0.0825 -0.0007 7 FE1 2px -0.0002 -0.0025 -0.0001 0.0000 0.0000 0.0011 -0.0031 0.0401 0.0001 1.2430 8 FE1 2px -0.0021 -0.0236 -0.0014 -0.0004 0.0003 0.0101 -0.0299 0.0237 0.0001 0.7967 9 FE1 2px 0.0096 0.0187 0.0013 0.0006 0.0002 -0.0227 0.0433 -0.0063 0.0000 -0.4225 10 FE1 2px 0.0108 0.3441 0.0256 0.0021 -0.0232 0.3264 -0.0487 -0.1317 0.0001 0.2249 11 FE1 2px -0.0018 0.0201 0.0009 0.0026 -0.0245 0.1495 0.1563 -0.0352 0.0001 0.0591 12 FE1 2pz 0.0001 -0.0003 0.0021 -0.0017 0.0112 0.0010 0.0007 0.0001 0.0844 0.0228 13 FE1 2pz 0.0009 -0.0027 0.0221 -0.0152 0.1059 0.0094 0.0067 0.0001 0.0510 0.0147 14 FE1 2pz -0.0028 0.0027 -0.0049 0.0279 -0.1987 -0.0176 -0.0121 0.0000 -0.0247 -0.0079 15 FE1 2pz 0.0348 0.0255 -0.4915 0.0307 0.9618 0.0861 0.0531 0.0001 0.2049 0.0062 16 FE1 2pz 0.0207 -0.0010 0.0718 -0.0878 -0.2205 -0.0242 -0.0147 0.0001 0.2280 0.0022 17 FE1 3d0 0.0014 0.0000 -0.0026 0.0059 0.0209 0.0018 0.0013 0.0000 0.0006 0.0001 18 FE1 3d0 -0.0056 0.0007 -0.0006 -0.0465 -0.0831 -0.0070 -0.0047 0.0000 -0.0251 -0.0002 19 FE1 3d0 -0.0127 -0.0120 0.2410 -0.1355 -0.4241 -0.0435 -0.0292 0.0000 0.0081 -0.0026 20 FE1 3d1+ 0.0037 0.0261 0.0022 0.0002 0.0003 0.0055 -0.0109 -0.0032 0.0000 -0.0021 21 FE1 3d1+ -0.0168 -0.1554 -0.0127 -0.0007 -0.0042 -0.0316 0.0936 0.0251 0.0000 0.0202 22 FE1 3d1+ -0.0160 -0.1182 -0.0034 -0.0011 0.0513 -0.2679 -0.4381 0.0540 0.0000 -0.0830 23 FE1 3d2+ 0.0018 -0.0163 -0.0015 0.0001 0.0000 -0.0060 0.0066 0.0005 0.0000 0.0017 24 FE1 3d2+ -0.0014 0.1008 0.0083 -0.0005 0.0015 0.0326 -0.0619 -0.0080 0.0000 -0.0141 25 FE1 3d2+ -0.0241 0.0459 0.0026 0.0054 -0.0112 -0.0870 0.3596 -0.0291 0.0001 0.0624 26 FE1 4f0 0.1227 -0.0471 0.6640 0.1749 -0.0032 0.0009 0.0087 0.0000 0.0021 0.0000 27 FE1 4f1+ 0.8917 0.4175 0.0315 -0.0009 0.0053 0.0275 0.0006 -0.0016 0.0000 -0.0006 28 FE1 4f2+ 0.4175 -0.8994 -0.0663 0.0020 -0.0071 -0.0260 -0.0280 0.0015 0.0000 0.0008 29 FE1 4f3+ -0.1188 -0.0527 0.7024 0.0798 -0.0741 -0.0066 -0.0023 0.0000 0.0004 0.0000 30 FE2 1s 0.0035 -0.0023 0.0297 0.0130 0.0116 0.0015 0.0009 0.0000 -0.0032 0.0000 31 FE2 1s 0.0173 -0.0115 0.1516 0.0772 0.0610 0.0078 0.0044 0.0000 0.0290 0.0000 32 FE2 1s -0.0234 0.0165 -0.2166 -0.1474 -0.0931 -0.0112 -0.0065 0.0000 -0.0573 -0.0002 33 FE2 1s 0.0484 -0.0154 0.1673 0.4522 0.3918 0.0425 0.0239 0.0001 0.0830 0.0027 34 FE2 1s 0.0461 -0.0169 0.4070 -0.6386 -1.0168 -0.1171 -0.0679 0.0004 0.7855 0.0060 35 FE2 1s 0.0061 0.0006 0.0040 -0.0130 -0.0321 -0.0045 -0.0026 0.0000 0.0619 0.0011 36 FE2 2px -0.0010 -0.0026 -0.0002 0.0000 -0.0001 0.0022 -0.0020 1.2427 -0.0005 -0.0411 37 FE2 2px -0.0101 -0.0247 -0.0016 -0.0001 -0.0010 0.0216 -0.0193 0.7950 -0.0003 -0.0283 38 FE2 2px 0.0135 0.0359 0.0022 0.0002 0.0008 -0.0277 0.0351 -0.4192 0.0002 0.0210 39 FE2 2px 0.0231 -0.0309 0.0005 -0.0039 0.0237 -0.0936 -0.2632 0.2398 -0.0001 -0.1259 40 FE2 2px -0.0074 0.0058 0.0016 -0.0005 0.0239 -0.2202 -0.0778 0.0611 0.0000 -0.0390 41 FE2 2pz 0.0001 -0.0001 0.0008 0.0105 0.0022 0.0001 0.0000 0.0005 1.2416 -0.0017 42 FE2 2pz 0.0009 -0.0006 0.0071 0.1015 0.0209 0.0008 0.0004 0.0003 0.7993 -0.0012 43 FE2 2pz -0.0030 0.0025 -0.0330 -0.1940 -0.0412 -0.0017 -0.0010 -0.0002 -0.4342 0.0007 44 FE2 2pz 0.0381 -0.0089 0.0766 0.7463 0.4472 0.0325 0.0224 0.0002 0.3984 0.0031 45 FE2 2pz 0.0157 -0.0033 0.0895 -0.1805 -0.2408 -0.0263 -0.0163 0.0001 0.2148 0.0027 46 FE2 3d0 -0.0027 0.0011 -0.0132 -0.0186 -0.0146 -0.0010 -0.0009 0.0000 -0.0048 0.0000 47 FE2 3d0 0.0103 -0.0022 0.0221 0.0679 0.0860 0.0060 0.0049 0.0000 0.0207 0.0003 48 FE2 3d0 0.0067 -0.0050 0.0160 0.2484 0.2932 0.0389 0.0184 0.0002 0.0988 0.0008 49 FE2 3d1+ -0.0007 -0.0066 -0.0005 -0.0001 0.0001 -0.0065 0.0062 0.0006 0.0000 0.0032 50 FE2 3d1+ 0.0165 0.0473 0.0035 0.0009 -0.0028 0.0695 -0.0447 -0.0090 0.0000 -0.0229 51 FE2 3d1+ 0.0035 -0.0226 0.0014 0.0014 0.0542 -0.5330 -0.1169 0.0956 0.0001 -0.0619 52 FE2 3d2+ -0.0016 -0.0036 -0.0004 -0.0004 -0.0002 -0.0032 0.0068 0.0006 0.0000 0.0003 53 FE2 3d2+ 0.0108 0.0277 0.0025 0.0020 -0.0007 0.0412 -0.0436 -0.0060 0.0000 -0.0054 54 FE2 3d2+ 0.0031 -0.0185 -0.0038 -0.0089 0.0085 -0.2504 0.2145 0.0538 -0.0002 -0.0156 55 FE2 4f0 0.0026 0.0043 -0.0752 -0.0139 0.0559 0.0119 0.0015 0.0000 0.0007 0.0000 56 FE2 4f1+ 0.0212 0.0521 0.0032 0.0038 0.0035 -0.0146 -0.0098 -0.0001 0.0000 -0.0018 57 FE2 4f2+ 0.0220 0.0581 0.0029 0.0058 0.0038 -0.0209 0.0001 0.0000 0.0000 -0.0012 58 FE2 4f3+ 0.0025 -0.0044 0.0630 0.0438 -0.0097 -0.0008 -0.0003 0.0000 0.0009 0.0000 59 H1 1s -0.0050 0.0003 -0.0086 -0.0014 0.0091 -0.0261 0.0398 0.0135 0.0022 0.0152 60 H1 1s -0.0424 -0.0539 -0.0885 -0.1435 0.0761 -0.0148 0.0165 0.0331 -0.0141 0.0321 61 H23 1s 0.0057 0.0014 -0.0162 -0.0015 0.0179 0.0278 -0.0378 -0.0135 0.0044 -0.0154 62 H23 1s 0.0345 0.0685 -0.1647 -0.2878 0.1527 0.0356 -0.0020 -0.0332 -0.0282 -0.0317 63 O1 1s -0.0120 -0.1876 -0.2242 -0.0838 0.0316 0.0448 -0.0630 -0.0009 -0.0070 0.0051 64 O1 1s -0.0130 -0.3568 -0.4587 -0.1853 0.1006 0.1385 -0.2040 -0.0363 -0.0373 -0.0378 65 O1 2px -0.0183 -0.0479 -0.0571 -0.0337 0.0185 -0.0125 0.0197 0.0156 0.0025 0.0186 66 O1 2px 0.0583 0.1962 0.2945 0.1840 -0.1244 0.0633 -0.1077 -0.0512 0.0183 -0.0638 67 O1 2px 0.0268 -0.0308 0.0747 0.1431 -0.0816 0.1334 -0.2006 -0.0448 0.0222 -0.0446 68 O1 2pz -0.0148 0.0215 0.0265 -0.0026 0.0006 0.0121 0.0050 -0.0006 0.0042 -0.0023 69 O1 2pz 0.0372 -0.1149 -0.0942 0.0480 0.0596 -0.0658 -0.0195 0.0347 0.0082 -0.0170 70 O1 2pz -0.0019 -0.0154 0.1500 -0.2258 -0.3606 -0.1170 -0.0378 0.0933 0.0710 -0.0887 71 O1 3d0 0.0054 -0.0119 0.0100 0.0122 -0.0168 -0.0104 0.0122 0.0014 0.0039 0.0031 72 O1 3d1+ -0.0066 0.0536 0.0344 -0.0127 -0.0160 0.0027 -0.0056 -0.0016 -0.0019 -0.0080 73 O1 3d2+ -0.0045 -0.0390 -0.0391 -0.0145 0.0076 -0.0056 0.0092 0.0030 -0.0006 0.0072 74 O23 1s 0.0122 0.2329 -0.4043 -0.1655 0.0681 -0.0332 0.0640 0.0009 -0.0139 -0.0054 75 O23 1s 0.0173 0.4490 -0.8336 -0.3668 0.2066 -0.1057 0.2126 0.0362 -0.0747 0.0389 76 O23 2px 0.0056 -0.0326 0.0510 0.0334 -0.0187 -0.0013 -0.0148 0.0089 -0.0025 0.0087 77 O23 2px -0.0086 0.0938 -0.2716 -0.1829 0.1252 0.0280 0.0213 -0.0337 -0.0183 -0.0364 78 O23 2px 0.0042 -0.0734 -0.0848 -0.1464 0.0813 -0.0519 0.1510 -0.0623 -0.0223 -0.0438 79 O23 2py -0.0232 -0.0492 0.0890 0.0573 -0.0338 -0.0199 0.0279 0.0129 -0.0044 0.0170 80 O23 2py 0.0694 0.2376 -0.4655 -0.3142 0.2209 0.0974 -0.1131 -0.0398 -0.0316 -0.0529 81 O23 2py 0.0169 0.0209 -0.1291 -0.2496 0.1432 0.2061 -0.2986 -0.0159 -0.0384 -0.0250 82 O23 2pz 0.0125 -0.0273 0.0479 -0.0054 0.0042 -0.0111 -0.0041 0.0006 0.0083 0.0025 83 O23 2pz -0.0198 0.1331 -0.1617 0.0975 0.1008 0.0779 0.0257 -0.0348 0.0163 0.0170 84 O23 2pz 0.0060 -0.0058 0.3050 -0.4359 -0.7423 -0.0048 -0.0332 -0.0932 0.1424 0.0880 85 O23 3d2- -0.0040 0.0278 -0.0603 -0.0252 0.0144 0.0056 -0.0041 -0.0048 -0.0010 -0.0082 86 O23 3d1- 0.0047 0.0529 -0.0484 0.0207 0.0292 0.0040 -0.0098 -0.0053 0.0032 -0.0040 87 O23 3d0 -0.0063 0.0100 0.0229 0.0243 -0.0331 0.0056 -0.0151 -0.0014 0.0078 -0.0034 88 O23 3d1+ -0.0072 0.0283 -0.0279 0.0127 0.0158 0.0067 0.0095 0.0059 0.0019 -0.0093 89 O23 3d2+ -0.0150 -0.0451 0.0326 0.0142 -0.0083 -0.0066 0.0093 -0.0024 0.0006 0.0005 90 N12 1s 0.0152 0.0012 -0.1308 0.3052 -1.2047 0.0325 0.7827 -0.0025 -0.0003 -0.0036 91 N12 2px 0.0020 -0.0082 -0.0084 0.0202 -0.0597 -0.0049 0.0243 0.0023 0.0004 0.0028 92 N12 2px 0.0076 -0.0375 0.0290 -0.0359 0.0305 0.0755 0.0369 -0.0110 0.0165 -0.0234 93 N12 2py -0.0014 -0.0052 -0.0143 0.0349 -0.1060 0.0072 0.0661 -0.0009 0.0007 0.0060 94 N12 2py -0.0063 0.0230 0.0603 -0.0597 0.0743 -0.0456 0.0088 0.0018 0.0286 0.0182 95 N12 2pz 0.0025 -0.0054 0.0003 0.0256 -0.0843 0.0078 0.0461 0.0004 0.0014 0.0047 96 N12 2pz -0.0013 0.0300 0.0254 -0.0085 0.0366 0.0236 0.0421 -0.0113 -0.0075 0.0154 97 N3 1s -0.0025 0.0365 -0.0504 0.1415 -0.5067 -0.1856 -0.8910 0.0025 -0.0001 0.0031 98 N3 2px -0.0021 -0.0106 0.0027 -0.0116 0.0252 0.0096 0.0362 0.0004 -0.0004 0.0062 99 N3 2px 0.0006 0.0102 -0.0318 0.0362 -0.0406 -0.0097 0.0190 -0.0040 -0.0165 0.0040 100 N3 2pz -0.0017 0.0084 -0.0014 0.0182 -0.0576 -0.0263 -0.0909 -0.0004 0.0007 -0.0045 101 N3 2pz 0.0013 -0.0361 0.0105 -0.0026 0.0234 -0.0183 -0.0366 0.0113 -0.0037 -0.0148 102 N45 1s -0.0059 0.0329 -0.1863 1.1245 0.3900 -0.8326 0.1539 -0.0034 0.0182 -0.0021 103 N45 2px -0.0007 0.0032 -0.0120 0.0597 0.0149 -0.0262 0.0089 0.0029 -0.0056 0.0017 104 N45 2px -0.0052 -0.0154 0.0154 -0.0533 0.0247 -0.0743 -0.0635 -0.0262 -0.0138 -0.0116 105 N45 2py -0.0019 0.0000 -0.0212 0.1047 0.0293 -0.0758 0.0080 0.0054 -0.0098 -0.0011 106 N45 2py 0.0049 -0.0087 0.0256 -0.1028 0.0154 0.0455 0.0612 0.0157 -0.0240 0.0050 107 N45 2pz 0.0005 -0.0001 0.0132 -0.0767 -0.0245 0.0529 -0.0034 -0.0043 0.0062 -0.0002 108 N45 2pz -0.0026 0.0049 0.0084 0.0173 0.0057 0.0486 0.0108 -0.0172 0.0161 0.0117 109 N6 1s -0.0202 -0.0153 -0.0956 0.5709 0.0957 0.8611 -0.1403 0.0034 0.0091 0.0021 110 N6 2px 0.0018 -0.0009 0.0122 -0.0602 -0.0069 -0.0795 0.0106 0.0062 0.0056 -0.0001 111 N6 2px -0.0011 -0.0106 -0.0163 0.0521 -0.0140 -0.0155 0.0163 0.0005 0.0138 -0.0013 112 N6 2pz 0.0018 -0.0011 0.0066 -0.0394 -0.0054 -0.0550 0.0027 0.0043 0.0031 0.0002 113 N6 2pz -0.0007 -0.0068 0.0043 0.0106 0.0098 -0.0419 -0.0098 0.0173 0.0081 -0.0119 Orbital 111 112 113 Energy 40.5158 56.1312 56.5552 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0030 0.2638 -1.6777 2 FE1 1s -0.0248 0.2409 -1.6400 3 FE1 1s 0.0465 -0.1217 0.9825 4 FE1 1s -0.0711 0.0356 -0.8605 5 FE1 1s -0.4118 0.1836 0.4576 6 FE1 1s -0.0356 -0.0076 -0.0222 7 FE1 2px -0.0228 0.0000 0.0000 8 FE1 2px -0.0146 0.0000 0.0000 9 FE1 2px 0.0078 0.0000 0.0000 10 FE1 2px -0.0041 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2411 -0.0021 0.0109 13 FE1 2pz 0.7972 -0.0031 0.0196 14 FE1 2pz -0.4280 0.0033 -0.0446 15 FE1 2pz 0.3375 0.1147 0.4241 16 FE1 2pz 0.1179 -0.0270 -0.0262 17 FE1 3d0 0.0033 0.0038 0.0080 18 FE1 3d0 -0.0115 -0.0331 -0.0373 19 FE1 3d0 -0.1444 -0.0510 -0.2225 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0004 0.0000 0.0000 22 FE1 3d1+ 0.0015 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0003 0.0000 0.0000 25 FE1 3d2+ -0.0012 0.0000 0.0000 26 FE1 4f0 0.0013 0.0036 -0.0008 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0003 0.0009 -0.0035 30 FE2 1s 0.0008 1.6756 0.2728 31 FE2 1s 0.0011 1.6289 0.2824 32 FE2 1s -0.0094 -0.9567 -0.1912 33 FE2 1s 0.1465 0.7179 0.2815 34 FE2 1s 0.3101 -0.4005 -0.2880 35 FE2 1s 0.0583 0.0134 0.0158 36 FE2 2px 0.0007 0.0000 0.0000 37 FE2 2px 0.0005 0.0000 0.0000 38 FE2 2px -0.0004 0.0000 0.0000 39 FE2 2px 0.0023 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0861 0.0127 -0.0007 42 FE2 2pz -0.0585 0.0223 -0.0005 43 FE2 2pz 0.0331 -0.0465 -0.0047 44 FE2 2pz 0.1731 0.2906 0.2474 45 FE2 2pz 0.1438 -0.0410 -0.0395 46 FE2 3d0 0.0005 -0.0073 -0.0075 47 FE2 3d0 0.0179 0.0298 0.0523 48 FE2 3d0 0.0565 0.1786 0.1261 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0011 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0015 -0.0007 0.0034 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0022 -0.0001 59 H1 1s -0.0040 -0.0009 0.0025 60 H1 1s 0.0060 -0.0601 0.0415 61 H23 1s -0.0072 -0.0017 0.0049 62 H23 1s 0.0138 -0.1202 0.0831 63 O1 1s -0.0050 -0.0336 0.0222 64 O1 1s 0.0215 -0.0916 0.0803 65 O1 2px -0.0082 -0.0090 0.0050 66 O1 2px 0.0040 0.0822 -0.0695 67 O1 2px -0.0163 0.0894 -0.0669 68 O1 2pz 0.0035 -0.0049 -0.0039 69 O1 2pz 0.0007 0.0475 0.0600 70 O1 2pz -0.0168 -0.0998 -0.1335 71 O1 3d0 -0.0056 -0.0002 -0.0041 72 O1 3d1+ 0.0038 -0.0113 -0.0118 73 O1 3d2+ -0.0038 -0.0054 0.0033 74 O23 1s -0.0097 -0.0673 0.0444 75 O23 1s 0.0408 -0.1833 0.1605 76 O23 2px 0.0077 0.0090 -0.0050 77 O23 2px -0.0021 -0.0822 0.0695 78 O23 2px 0.0179 -0.0894 0.0671 79 O23 2py 0.0133 0.0156 -0.0087 80 O23 2py -0.0039 -0.1424 0.1204 81 O23 2py 0.0301 -0.1548 0.1160 82 O23 2pz 0.0069 -0.0097 -0.0079 83 O23 2pz 0.0005 0.0951 0.1199 84 O23 2pz -0.0385 -0.1998 -0.2673 85 O23 3d2- -0.0062 -0.0093 0.0057 86 O23 3d1- -0.0062 0.0195 0.0204 87 O23 3d0 -0.0110 -0.0003 -0.0082 88 O23 3d1+ -0.0034 0.0113 0.0118 89 O23 3d2+ 0.0037 0.0054 -0.0033 90 N12 1s -0.0190 -0.0035 -0.0017 91 N12 2px 0.0059 0.0010 -0.0008 92 N12 2px 0.0015 0.0043 -0.0382 93 N12 2py 0.0102 0.0017 -0.0013 94 N12 2py 0.0015 0.0073 -0.0662 95 N12 2pz 0.0061 0.0019 -0.0032 96 N12 2pz 0.0207 -0.0087 -0.0304 97 N3 1s -0.0096 -0.0017 -0.0008 98 N3 2px -0.0061 -0.0010 0.0008 99 N3 2px -0.0012 -0.0043 0.0382 100 N3 2pz 0.0032 0.0009 -0.0016 101 N3 2pz 0.0108 -0.0044 -0.0152 102 N45 1s 0.0002 0.0009 0.0059 103 N45 2px -0.0004 0.0008 -0.0010 104 N45 2px -0.0015 0.0387 0.0110 105 N45 2py -0.0007 0.0015 -0.0017 106 N45 2py -0.0030 0.0671 0.0191 107 N45 2pz 0.0008 -0.0028 0.0012 108 N45 2pz -0.0021 -0.0234 -0.0162 109 N6 1s 0.0001 0.0005 0.0029 110 N6 2px 0.0004 -0.0008 0.0010 111 N6 2px 0.0017 -0.0387 -0.0110 112 N6 2pz 0.0004 -0.0014 0.0006 113 N6 2pz -0.0008 -0.0117 -0.0082 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2800 -2.9629 -1.5329 -0.9093 -0.8468 -0.7836 -0.7720 -0.7260 -0.7137 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0034 1 FE1 2py -0.0001 0.1108 -0.0054 0.0069 -0.0017 0.0095 -0.0038 0.0051 -0.0003 0.0009 2 FE1 2py -0.0006 0.7328 -0.0372 0.0487 -0.0124 0.0675 -0.0269 0.0360 -0.0021 0.0065 3 FE1 2py 0.0001 0.3969 -0.0134 0.0216 -0.0111 0.0311 -0.0197 0.0475 -0.0025 -0.0051 4 FE1 2py -0.0045 0.0061 0.0167 -0.0091 0.0488 -0.0884 -0.0146 0.0040 0.0018 -0.0031 5 FE1 2py -0.0001 0.0004 -0.0016 -0.0125 -0.0362 -0.0395 0.1176 -0.2467 0.0129 0.0342 6 FE1 3d2- 0.0000 0.0008 -0.0106 0.0188 0.0029 0.0404 0.0501 -0.0191 -0.0012 -0.5135 7 FE1 3d2- 0.0000 0.0008 -0.0071 0.0051 0.0012 0.0211 0.0467 -0.0314 0.0001 -0.1544 8 FE1 3d2- 0.0040 -0.0005 -0.0055 0.0334 0.0701 -0.0015 -0.0149 -0.0915 0.0059 0.0498 9 FE1 3d1- -0.0001 0.0001 -0.0149 0.0470 -0.0071 0.0301 0.0131 -0.0505 0.0025 -0.3687 10 FE1 3d1- 0.0011 0.0009 -0.0112 0.0220 -0.0066 0.0148 0.0190 -0.0674 0.0034 -0.1144 11 FE1 3d1- -0.0008 0.0002 0.0044 -0.0100 -0.0537 0.0173 0.1238 -0.2131 0.0090 0.0508 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0019 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0010 -0.0012 -0.0002 -0.0014 -0.0016 -0.0012 0.0002 -0.0004 14 FE1 4f1- 0.0000 -0.0045 0.0007 -0.0018 0.0002 0.0004 0.0001 -0.0001 0.0000 0.0000 15 FE2 2py -0.1128 -0.0001 -0.0040 0.0055 -0.0095 -0.0083 -0.0003 0.0007 0.0002 0.0002 16 FE2 2py -0.7500 -0.0009 -0.0283 0.0395 -0.0685 -0.0600 -0.0025 0.0053 0.0011 0.0018 17 FE2 2py -0.3817 -0.0005 -0.0066 0.0075 -0.0467 -0.0165 0.0050 0.0087 0.0004 -0.0050 18 FE2 2py 0.0045 0.0002 0.0311 -0.0603 0.0630 0.1339 0.0445 -0.0633 -0.0084 0.0160 19 FE2 2py 0.0005 0.0001 -0.0013 0.0171 0.2581 0.0232 -0.0978 0.0152 -0.0008 0.0222 20 FE2 3d2- -0.0007 0.0000 -0.0116 0.0345 0.0629 -0.0701 0.0291 0.0340 -0.0030 -0.6409 21 FE2 3d2- 0.0001 -0.0001 -0.0097 0.0203 0.0606 -0.0416 0.0144 0.0258 -0.0018 -0.1403 22 FE2 3d2- -0.0044 -0.0007 -0.0020 0.0184 0.0668 -0.0316 0.0531 -0.0862 0.0000 0.0491 23 FE2 3d1- 0.0028 0.0000 0.0193 -0.0860 -0.0749 0.0675 0.0435 0.0044 -0.0032 0.0799 24 FE2 3d1- 0.0019 0.0005 0.0158 -0.0514 -0.0840 0.0353 0.0387 0.0041 -0.0018 0.0102 25 FE2 3d1- 0.0006 -0.0003 0.0066 -0.0496 -0.1867 0.0360 0.1237 -0.0649 -0.0086 -0.0117 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0016 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0009 0.0009 -0.0010 -0.0014 0.0017 0.0011 -0.0001 0.0010 28 FE2 4f1- -0.0003 0.0000 0.0006 -0.0016 0.0006 -0.0004 -0.0001 0.0001 0.0000 -0.0002 29 H23 1s -0.0004 0.0002 -0.1616 -0.3183 0.0357 -0.0175 -0.0622 -0.0387 0.0035 -0.0386 30 H23 1s -0.0031 0.0009 -0.0177 -0.1373 -0.1240 0.0040 -0.0579 0.1202 -0.0099 -0.0791 31 O1 2py -0.0004 0.0008 0.0038 -0.0670 0.1001 -0.0116 0.4218 0.2192 0.3300 0.0449 32 O1 2py -0.0010 0.0013 0.0011 -0.0509 0.0753 -0.0098 0.3440 0.2009 0.2792 0.0396 33 O1 2py -0.0008 -0.0004 0.0008 -0.0177 -0.1130 0.0114 0.0472 0.1795 0.0739 -0.0419 34 O1 3d2- 0.0004 -0.0006 -0.0003 0.0014 -0.0001 0.0001 0.0016 0.0013 0.0035 0.0007 35 O1 3d1- 0.0003 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0012 -0.0013 -0.0006 36 O23 1s -0.0025 0.0076 0.6240 -0.0946 -0.0182 -0.0258 -0.0498 0.0076 0.0038 -0.0821 37 O23 1s 0.0079 -0.0082 -0.7413 0.1507 -0.0692 0.0567 0.1089 0.1261 -0.0174 0.1379 38 O23 2px 0.0022 -0.0039 0.0212 0.3983 -0.1139 0.0441 -0.2650 -0.1008 0.6370 0.0076 39 O23 2px 0.0010 -0.0028 0.0028 0.3278 -0.1124 0.0396 -0.2158 -0.0746 0.5327 0.0192 40 O23 2px 0.0004 -0.0001 0.0103 0.0649 -0.0139 -0.0022 -0.0448 -0.0501 0.1456 0.0344 41 O23 2py 0.0028 -0.0053 0.0455 0.5602 -0.0007 0.0278 0.3112 0.1272 -0.3767 0.1044 42 O23 2py 0.0005 -0.0022 0.0109 0.4687 -0.0526 0.0250 0.2491 0.1564 -0.3212 0.1139 43 O23 2py -0.0041 -0.0010 0.0212 0.0819 -0.2228 0.0198 0.0044 0.2442 -0.1014 -0.0252 44 O23 2pz -0.0036 -0.0059 0.0033 -0.0380 -0.0347 0.7870 0.0750 -0.1031 -0.0056 -0.0124 45 O23 2pz -0.0063 -0.0050 0.0068 -0.0224 0.0214 0.6469 0.0231 -0.0590 -0.0027 0.0025 46 O23 2pz -0.0084 0.0011 0.0024 -0.0205 -0.2104 0.0847 0.2198 -0.2105 0.0069 0.0291 47 O23 3d2- 0.0008 -0.0011 -0.0216 -0.0162 0.0013 -0.0004 -0.0014 -0.0003 -0.0042 -0.0032 48 O23 3d1- -0.0015 -0.0016 0.0003 -0.0022 0.0044 0.0005 -0.0044 0.0030 0.0017 -0.0039 49 O23 3d0 0.0008 -0.0007 0.0073 0.0164 -0.0032 -0.0043 0.0044 0.0042 -0.0006 0.0017 50 O23 3d1+ -0.0013 -0.0015 -0.0003 -0.0014 0.0039 0.0014 -0.0006 0.0028 -0.0031 -0.0015 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0011 0.0003 0.0023 0.0008 -0.0060 0.0028 52 N12 1s -0.0001 0.0020 -0.0004 0.0022 0.0034 -0.0167 0.0539 -0.1281 0.0065 0.0115 53 N12 2px 0.0000 -0.0014 -0.0002 -0.0051 -0.0119 0.0459 -0.1337 0.3220 -0.0139 -0.0383 54 N12 2px -0.0015 -0.0011 0.0030 -0.0126 -0.0201 0.0421 -0.1315 0.3305 -0.0219 -0.0650 55 N12 2py 0.0000 -0.0023 0.0004 -0.0092 -0.0201 0.0711 -0.2309 0.5494 -0.0296 -0.0637 56 N12 2py -0.0005 -0.0036 -0.0045 -0.0044 -0.0237 0.0985 -0.2920 0.6903 -0.0330 -0.1253 57 N12 2pz 0.0000 -0.0021 -0.0002 -0.0063 -0.0184 0.0643 -0.1964 0.4550 -0.0231 -0.0520 58 N12 2pz 0.0001 -0.0023 -0.0021 -0.0004 -0.0024 0.0543 -0.2363 0.5480 -0.0276 -0.1001 59 N3 2py 0.0000 0.0001 0.0004 -0.0001 0.0002 -0.0039 0.0003 -0.0034 0.0017 0.0013 60 N3 2py 0.0008 -0.0009 -0.0050 0.0088 0.0075 0.0148 -0.0316 0.0591 -0.0055 -0.0065 61 N45 1s -0.0020 0.0000 -0.0008 0.0175 0.1329 0.0041 -0.0328 -0.0083 0.0016 0.0107 62 N45 2px 0.0013 0.0000 0.0005 -0.0422 -0.3331 -0.0162 0.0800 0.0239 -0.0014 -0.0346 63 N45 2px 0.0034 0.0004 0.0014 -0.0394 -0.3249 -0.0030 0.0533 0.0423 -0.0003 -0.0471 64 N45 2py 0.0020 0.0000 0.0015 -0.0731 -0.5708 -0.0194 0.1355 0.0379 -0.0079 -0.0556 65 N45 2py 0.0053 -0.0002 -0.0036 -0.0822 -0.7285 -0.0375 0.1723 0.0474 -0.0107 -0.0867 66 N45 2pz -0.0020 0.0000 -0.0007 0.0578 0.4684 0.0210 -0.1052 -0.0299 0.0049 0.0447 67 N45 2pz -0.0012 0.0001 -0.0040 0.0713 0.4988 0.0010 -0.1643 -0.0110 0.0107 0.0589 68 N6 2py 0.0000 0.0000 0.0003 0.0001 0.0039 0.0044 -0.0017 -0.0015 0.0014 0.0023 69 N6 2py -0.0007 -0.0004 -0.0029 -0.0054 -0.0722 -0.0163 0.0376 -0.0124 -0.0003 -0.0021 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1653 -0.1307 -0.0842 -0.0582 -0.0337 -0.0264 -0.0119 Occ. No. 1.0079 0.9921 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0008 -0.0018 -0.0018 0.0016 -0.0024 -0.0011 0.0008 0.0000 0.0002 2 FE1 2py 0.0022 0.0059 -0.0134 -0.0131 0.0118 -0.0176 -0.0077 0.0058 0.0003 0.0012 3 FE1 2py -0.0013 -0.0018 0.0018 0.0081 -0.0019 -0.0154 -0.0031 0.0112 0.0022 -0.0047 4 FE1 2py -0.0277 0.0132 0.0462 -0.2934 0.1211 0.4931 0.3108 -0.1869 -0.0337 0.2090 5 FE1 2py 0.0162 0.0155 -0.0474 0.0669 -2.3050 -0.0717 -1.2460 -0.4435 -0.0664 0.3601 6 FE1 3d2- 0.3552 0.3549 0.5142 0.0159 0.0015 0.0106 0.0220 -0.0024 -0.0021 -0.0436 7 FE1 3d2- 0.1160 0.1100 0.1502 0.0150 -0.0127 -0.0235 -0.0150 -0.0198 -0.0015 -0.0223 8 FE1 3d2- -0.0023 0.0381 -0.0183 -0.0445 0.2733 0.4300 0.3927 0.5333 0.0155 -0.1683 9 FE1 3d1- -0.5042 -0.5054 0.3677 0.0061 0.0202 0.0198 0.0320 0.0172 0.0007 0.0453 10 FE1 3d1- -0.1638 -0.1641 0.1097 0.0191 -0.0043 -0.0095 -0.0001 0.0110 0.0021 0.0305 11 FE1 3d1- 0.0497 0.0007 -0.0969 0.0805 0.2894 -0.2491 0.0225 -0.1311 -0.0089 -0.0206 12 FE1 4f3- 0.0001 0.0000 -0.0001 -0.0001 -0.0003 0.0001 0.0001 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0001 0.0000 0.0003 0.0001 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0020 14 FE1 4f1- 0.0003 0.0001 -0.0004 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0000 -0.0005 15 FE2 2py -0.0006 0.0017 0.0007 -0.0042 -0.0004 -0.0015 -0.0023 0.0053 0.0005 0.0034 16 FE2 2py -0.0047 0.0122 0.0054 -0.0305 -0.0026 -0.0110 -0.0172 0.0391 0.0036 0.0247 17 FE2 2py 0.0059 -0.0046 -0.0023 0.0046 -0.0110 -0.0024 -0.0045 0.0062 0.0028 0.0219 18 FE2 2py 0.0209 -0.0261 -0.0445 -0.1656 0.2519 0.2899 0.3573 -0.0732 -0.0280 -0.4047 19 FE2 2py -0.0313 0.0299 0.0374 1.6092 1.2822 -1.0845 -0.1422 1.5666 0.0566 -0.7249 20 FE2 3d2- -0.0779 0.0756 -0.6379 0.0094 0.0028 0.0544 -0.0231 -0.0219 0.0005 0.0105 21 FE2 3d2- -0.0272 0.0243 -0.1334 0.0126 0.0157 -0.0098 -0.0075 -0.0029 0.0030 -0.0099 22 FE2 3d2- -0.0016 0.0232 -0.0030 -0.1311 -0.2719 0.1839 0.0711 0.1074 -0.0594 0.1586 23 FE2 3d1- -0.6437 0.6372 0.0787 0.0229 0.0235 -0.0005 -0.0310 -0.0206 -0.0009 -0.0030 24 FE2 3d1- -0.1374 0.1318 0.0074 -0.0204 0.0089 0.0455 0.0031 -0.0094 0.0015 0.0068 25 FE2 3d1- 0.0733 -0.0656 -0.0785 0.2670 0.1427 -0.1943 0.0520 0.2485 -0.0392 -0.1202 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0002 0.0001 -0.0004 -0.0002 0.0022 0.0001 27 FE2 4f2- 0.0000 0.0001 0.0008 0.0006 0.0005 0.0011 -0.0004 -0.0026 -0.0004 -0.0006 28 FE2 4f1- 0.0008 -0.0005 0.0001 -0.0001 0.0001 0.0009 -0.0006 0.0019 0.0001 0.0004 29 H23 1s 0.0062 -0.0415 0.0131 0.0013 0.0113 -0.0449 -0.0746 -0.0376 -0.0028 -0.0409 30 H23 1s 0.0136 -0.0665 0.0245 -0.2288 0.0545 0.6066 0.6550 -0.1533 0.0138 0.2022 31 O1 2py -0.0081 -0.0627 0.0160 -0.0447 0.0381 0.0709 -0.0166 0.0671 -0.0439 -0.0531 32 O1 2py -0.0124 -0.0642 0.0171 -0.0057 0.0225 0.0916 -0.0177 0.1250 -0.0798 -0.0975 33 O1 2py 0.0017 -0.0442 0.0114 -0.2842 0.1748 -0.2404 0.1003 -0.9031 0.3713 0.4600 34 O1 3d2- -0.0012 -0.0012 -0.0002 -0.0014 0.0008 -0.0023 -0.0024 -0.0009 0.0018 0.0022 35 O1 3d1- 0.0010 0.0008 0.0005 -0.0003 -0.0013 0.0020 -0.0040 0.0007 -0.0022 0.0053 36 O23 1s 0.0169 -0.0562 0.0260 -0.0501 0.0343 -0.0677 -0.0879 0.0139 -0.0015 -0.0138 37 O23 1s -0.0170 0.0724 -0.0554 0.3267 -0.1943 0.0103 0.0736 -0.0459 -0.0165 -0.0035 38 O23 2px -0.0090 0.0994 -0.0246 0.0090 -0.0028 -0.1259 -0.0682 -0.0973 -0.0673 -0.0105 39 O23 2px -0.0015 0.1033 -0.0331 -0.0694 0.0414 -0.1005 -0.0588 -0.1783 -0.1342 -0.0187 40 O23 2px 0.0068 0.0345 -0.0133 -0.2750 0.0364 1.4342 1.3742 0.6119 0.5007 0.2698 41 O23 2py -0.0306 0.0457 -0.0093 -0.0854 0.0764 -0.0820 -0.1670 -0.0596 0.0321 -0.0993 42 O23 2py -0.0266 0.0495 -0.0211 -0.1560 0.1219 -0.0125 -0.1789 -0.1303 0.0558 -0.1624 43 O23 2py 0.0150 -0.0298 -0.0039 -0.9399 0.4042 2.1314 2.7957 -0.3647 -0.2267 1.0645 44 O23 2pz 0.0645 -0.0708 -0.1668 -0.0807 -0.0764 -0.0138 -0.0389 0.1063 0.0089 -0.0451 45 O23 2pz 0.0548 -0.0566 -0.1600 -0.1263 -0.0748 0.0075 -0.0548 0.1379 0.0208 -0.0629 46 O23 2pz 0.0674 -0.0281 -0.1203 -0.1856 -0.9788 0.0788 -0.2760 -1.0796 -0.1557 1.2022 47 O23 3d2- -0.0012 -0.0037 0.0024 0.0037 -0.0024 0.0018 0.0037 -0.0028 -0.0013 0.0024 48 O23 3d1- -0.0022 0.0001 0.0055 -0.0019 -0.0021 0.0023 -0.0001 0.0018 0.0027 -0.0015 49 O23 3d0 0.0007 0.0042 0.0004 -0.0066 0.0030 -0.0038 -0.0006 0.0043 0.0002 0.0046 50 O23 3d1+ -0.0023 -0.0010 0.0024 -0.0008 0.0003 -0.0013 0.0044 0.0003 -0.0044 -0.0055 51 O23 3d2+ -0.0006 0.0009 -0.0016 -0.0037 0.0022 -0.0035 -0.0046 0.0013 -0.0024 0.0003 52 N12 1s 0.0059 0.0060 -0.0153 -0.0098 0.0129 -0.0074 0.0020 -0.0002 -0.0005 0.0089 53 N12 2px -0.0117 -0.0130 0.0459 0.0003 0.0415 -0.0204 0.0156 -0.0178 0.0139 0.1964 54 N12 2px -0.0247 -0.0362 0.0660 0.0094 0.1307 -0.1550 -0.0335 -0.1607 -0.0049 0.6361 55 N12 2py -0.0294 -0.0303 0.0782 0.0184 -0.0032 0.0313 0.0364 0.0012 -0.0003 -0.0174 56 N12 2py -0.0551 -0.0555 0.1458 -0.0350 0.2233 0.1383 0.1848 -0.0466 0.0189 0.0093 57 N12 2pz -0.0269 -0.0278 0.0620 -0.0025 0.0276 0.0326 0.0341 0.0274 -0.0086 -0.1819 58 N12 2pz -0.0489 -0.0374 0.1267 -0.0633 0.1883 0.1776 0.1676 0.0883 -0.0069 -0.5420 59 N3 2py -0.0044 -0.0038 -0.0007 0.0081 -0.0331 0.0278 0.0022 0.0084 -0.0003 -0.1337 60 N3 2py -0.0058 0.0035 0.0151 -0.0239 0.0141 0.1896 0.1213 0.1049 -0.0244 -0.4083 61 N45 1s -0.0153 0.0173 0.0134 -0.0288 -0.0037 -0.0028 0.0023 0.0177 0.0023 0.0051 62 N45 2px 0.0415 -0.0461 -0.0382 -0.0509 -0.0502 -0.1062 0.1400 0.0127 0.3075 -0.0368 63 N45 2px 0.0468 -0.0571 -0.0369 -0.1644 -0.0910 -0.3504 0.4462 0.0177 0.9784 -0.2035 64 N45 2py 0.0753 -0.0827 -0.0647 0.0509 -0.0040 0.0491 0.1041 -0.2811 -0.1849 -0.0426 65 N45 2py 0.1133 -0.1221 -0.1014 -0.0716 -0.0480 0.1513 0.4058 -0.9103 -0.5802 -0.2262 66 N45 2pz -0.0624 0.0667 0.0497 -0.0001 -0.0231 -0.1623 0.2089 -0.1236 -0.0032 -0.1023 67 N45 2pz -0.0915 0.0959 0.0897 0.0136 -0.0021 -0.3414 0.6377 -0.3752 0.0173 -0.3247 68 N6 2py 0.0015 -0.0013 0.0009 0.0676 0.0450 0.1311 -0.0671 -0.1544 0.1692 -0.0236 69 N6 2py 0.0150 -0.0105 -0.0177 0.1029 0.0691 0.4387 -0.1692 -0.4670 0.5230 -0.0573 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0122 0.0319 0.0327 0.0749 0.0820 0.1015 0.1455 0.1901 0.2309 0.2591 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0028 0.0012 0.0004 -0.0031 -0.0028 -0.0015 0.0117 -0.0118 -0.0031 0.0009 2 FE1 2py 0.0204 0.0087 0.0026 -0.0223 -0.0199 -0.0108 0.0854 -0.0859 -0.0222 0.0068 3 FE1 2py -0.0136 0.0050 0.0149 -0.0246 -0.0316 -0.0041 0.0683 -0.0731 -0.0468 0.0259 4 FE1 2py 0.2297 -0.1555 -0.4264 0.5870 0.6123 0.2553 -1.0354 0.9566 0.7730 -1.0854 5 FE1 2py 1.6240 0.1966 -0.6422 -0.0162 0.8774 -0.6791 0.4797 -0.3556 -0.7636 0.2708 6 FE1 3d2- -0.0203 -0.0225 -0.0263 0.0104 -0.0008 0.0101 0.0275 -0.0380 -0.0314 -0.0399 7 FE1 3d2- -0.0343 -0.0314 -0.0490 0.0075 0.0010 -0.0051 -0.0013 0.0279 -0.0631 -0.0725 8 FE1 3d2- 0.3331 0.3922 0.8357 -0.2001 -0.2275 0.0275 -0.3945 0.0126 0.5769 1.5818 9 FE1 3d1- 0.0226 0.0079 -0.0044 -0.0081 0.0017 -0.0148 0.0472 -0.0148 -0.0394 0.0864 10 FE1 3d1- 0.0176 0.0189 0.0233 -0.0209 -0.0096 -0.0215 -0.0313 0.0410 -0.0044 0.0932 11 FE1 3d1- -0.4382 -0.3293 -0.5951 0.1588 0.1781 0.0892 0.1305 0.4117 -0.4811 -1.3716 12 FE1 4f3- 0.0005 -0.0015 -0.0001 -0.0006 0.0016 0.0006 0.0006 -0.0001 -0.0003 -0.0007 13 FE1 4f2- 0.0011 0.0002 -0.0011 0.0004 -0.0002 0.0001 0.0010 -0.0009 -0.0025 -0.0007 14 FE1 4f1- 0.0007 -0.0004 -0.0010 -0.0002 -0.0006 0.0001 0.0011 0.0013 -0.0026 0.0005 15 FE2 2py 0.0072 0.0024 0.0063 0.0093 -0.0043 0.0163 0.0061 0.0008 -0.0024 -0.0139 16 FE2 2py 0.0533 0.0179 0.0466 0.0690 -0.0315 0.1204 0.0453 0.0058 -0.0179 -0.1032 17 FE2 2py 0.0332 0.0033 0.0141 0.0413 -0.0256 0.0662 0.0330 0.0126 -0.0278 -0.0525 18 FE2 2py -0.8247 -0.0731 -0.1511 -1.0590 0.1636 -1.4642 -0.5388 -0.3165 0.5838 0.7600 19 FE2 2py 0.1543 0.4220 1.3441 -0.0559 -0.3218 0.2138 -0.3802 0.6244 0.2186 0.8940 20 FE2 3d2- -0.0095 0.0033 0.0260 0.0091 -0.0310 0.0254 -0.0580 -0.0696 -0.0299 0.0286 21 FE2 3d2- -0.0228 0.0010 0.0287 -0.0118 -0.0365 -0.0044 -0.0687 -0.0237 -0.0384 0.0312 22 FE2 3d2- 0.4708 -0.1079 -0.8869 0.0587 1.0632 -0.4546 1.7482 1.5295 0.5546 -1.3395 23 FE2 3d1- -0.0152 -0.0035 -0.0093 -0.0129 0.0036 -0.0228 -0.0362 -0.0652 -0.0021 -0.0188 24 FE2 3d1- 0.0056 0.0057 0.0370 0.0229 -0.0496 0.0578 -0.0085 -0.0499 -0.0268 -0.0357 25 FE2 3d1- 0.1854 -0.0026 -0.3560 0.0422 0.8355 -0.2756 0.8156 1.1713 0.9187 0.4142 26 FE2 4f3- 0.0001 0.0002 -0.0012 0.0002 0.0010 0.0000 0.0002 0.0002 -0.0003 -0.0002 27 FE2 4f2- 0.0003 -0.0001 -0.0006 -0.0002 0.0013 -0.0015 -0.0007 -0.0002 0.0021 0.0030 28 FE2 4f1- 0.0002 0.0002 0.0011 -0.0001 -0.0019 0.0009 0.0009 0.0017 -0.0023 -0.0003 29 H23 1s 0.0174 0.0181 0.0333 0.0272 0.0504 0.0165 -0.0155 -0.1516 0.2308 -0.1010 30 H23 1s -0.2073 0.0022 -0.0496 0.1095 0.1854 0.2319 -0.0742 -1.9834 3.3813 -1.6205 31 O1 2py 0.0768 0.0807 0.0263 -0.0309 0.0360 0.0310 -0.0246 -0.0921 -0.0973 -0.0896 32 O1 2py 0.1283 0.1834 0.0747 -0.1105 0.0900 0.0741 -0.1030 -0.1888 -0.2611 -0.1988 33 O1 2py -1.2109 -1.2132 -0.2661 1.0154 -1.5910 0.1628 -0.1052 -0.7931 -0.1547 -0.5599 34 O1 3d2- 0.0004 -0.0038 0.0014 0.0058 -0.0086 0.0038 0.0047 -0.0120 -0.0058 -0.0120 35 O1 3d1- -0.0008 -0.0015 0.0053 0.0010 -0.0001 0.0049 -0.0076 -0.0002 -0.0007 0.0021 36 O23 1s 0.0784 0.0275 0.0266 0.0156 0.0036 0.0319 0.0514 -0.0899 0.0243 -0.0979 37 O23 1s -0.2092 -0.1177 -0.2357 -0.1514 0.1649 -0.4140 -0.6168 0.7946 -0.2972 1.1891 38 O23 2px -0.0923 0.0895 -0.0631 -0.0788 0.0785 0.0545 -0.0159 0.0050 0.2547 0.0317 39 O23 2px -0.1803 0.2114 -0.2011 -0.2304 0.2650 0.1795 -0.0243 -0.0439 0.7927 0.0686 40 O23 2px 0.7776 -0.9340 0.5902 1.3695 -0.0973 -1.7543 0.5043 0.0960 1.9486 -0.7915 41 O23 2py 0.0712 -0.0150 0.0798 0.0506 0.0793 -0.0757 -0.0485 -0.1612 0.2792 -0.1191 42 O23 2py 0.1311 -0.0550 0.1341 0.1650 0.2320 -0.2054 -0.1842 -0.4173 0.9224 -0.2679 43 O23 2py -2.0074 -0.0670 -1.2260 -0.7942 -0.6109 1.6532 0.2407 -1.6715 2.5408 -2.5786 44 O23 2pz -0.0726 0.0335 0.1601 -0.0069 -0.0939 0.0713 0.0283 0.1514 0.0499 -0.1832 45 O23 2pz -0.0781 0.0898 0.3625 -0.0535 -0.2962 0.1444 0.0487 0.3378 0.1239 -0.4934 46 O23 2pz 1.3709 -1.0047 -3.4824 2.3677 3.1833 0.7161 1.0060 0.5512 -0.8090 -2.1198 47 O23 3d2- -0.0050 0.0022 -0.0019 -0.0011 0.0021 0.0084 0.0007 -0.0123 0.0198 -0.0025 48 O23 3d1- -0.0050 0.0048 0.0050 -0.0077 -0.0079 -0.0080 0.0046 0.0007 0.0025 0.0021 49 O23 3d0 0.0069 0.0017 -0.0013 -0.0002 -0.0016 0.0030 0.0156 0.0114 -0.0018 0.0072 50 O23 3d1+ -0.0003 -0.0059 0.0012 -0.0106 -0.0019 -0.0076 0.0114 0.0007 0.0022 -0.0012 51 O23 3d2+ 0.0009 0.0060 -0.0021 -0.0064 -0.0036 0.0125 0.0034 -0.0077 -0.0201 -0.0128 52 N12 1s 0.0184 0.0061 -0.0033 -0.0080 0.0087 -0.0197 0.0732 -0.0605 -0.0164 0.0338 53 N12 2px 0.0319 -0.1721 0.1296 -0.2087 0.1041 0.0377 -0.0204 0.0059 0.0126 -0.0446 54 N12 2px -0.0027 -0.6140 0.1827 -0.7754 0.4713 0.1802 -0.3614 0.4498 -0.0170 -1.0430 55 N12 2py -0.2283 0.1326 0.0829 0.2042 0.1138 -0.0377 0.0460 0.0084 -0.0128 0.0109 56 N12 2py -0.7102 0.3582 0.1553 0.8932 0.4895 -0.0930 -0.3212 0.5672 0.0308 -0.3984 57 N12 2pz 0.0748 -0.0766 -0.1454 -0.0506 -0.2026 0.0796 -0.0203 -0.0238 0.1030 0.0953 58 N12 2pz 0.2326 -0.1660 -0.2277 -0.2356 -0.9979 0.4150 -0.7988 0.3070 0.7050 0.4169 59 N3 2py -0.0731 -0.1572 0.0676 -0.0062 0.1286 0.1232 0.0332 -0.0089 -0.0289 0.0438 60 N3 2py -0.1566 -0.4165 0.3272 -0.0402 0.4837 0.5374 0.1157 -0.1378 -0.0227 0.7040 61 N45 1s 0.0290 0.0190 0.0487 0.0348 -0.0121 0.0632 -0.0023 0.0212 0.0248 0.0503 62 N45 2px -0.0057 0.0602 -0.0537 -0.0588 0.0783 0.0378 -0.1029 -0.0771 -0.0151 0.0519 63 N45 2px -0.2465 0.2474 -0.0514 -0.4319 0.0531 -0.0212 -1.0167 -0.8940 -0.3886 0.3002 64 N45 2py 0.0427 -0.0074 0.0609 -0.0025 -0.0258 -0.0746 0.0218 0.0072 0.0107 0.0541 65 N45 2py -0.0321 -0.0779 0.1587 -0.2812 -0.0944 -0.7102 0.0205 -0.0069 -0.0903 -0.1718 66 N45 2pz 0.1228 0.0795 0.1658 -0.0111 -0.0086 -0.0051 -0.0298 0.0292 -0.0901 -0.0819 67 N45 2pz 0.5696 0.4342 1.1439 0.1636 -0.5139 0.5456 -0.4566 -0.2594 -0.3942 0.1614 68 N6 2py 0.0165 0.0634 0.0124 -0.0698 -0.0015 0.0327 0.0878 0.0651 -0.0001 -0.0188 69 N6 2py 0.1340 0.2392 -0.1262 -0.2737 0.2141 0.0804 0.8487 0.7519 0.2377 -0.3507 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2648 0.3614 0.7039 0.7926 0.8458 0.9953 1.0742 1.1962 1.2095 1.2213 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 -0.0180 0.0036 -0.0155 0.0128 0.0023 0.0016 0.0048 0.0047 0.0002 2 FE1 2py -0.0017 -0.1318 0.0269 -0.1163 0.0960 0.0175 0.0119 0.0361 0.0359 0.0012 3 FE1 2py -0.0094 -0.1492 -0.0118 0.0685 -0.0376 -0.0102 -0.0047 -0.0181 -0.0297 -0.0015 4 FE1 2py 0.7214 2.3452 0.3412 -0.2611 -0.1374 0.1870 0.1319 -0.4489 0.2851 0.0334 5 FE1 2py -0.0953 1.1621 -0.3279 0.5446 -0.3965 -0.2193 0.0853 0.3830 -0.2579 -0.0316 6 FE1 3d2- -0.0858 0.0112 -0.0446 -0.0002 -0.0606 -0.4013 0.2922 -0.1058 0.0803 0.0097 7 FE1 3d2- -0.1138 0.0179 0.0949 -0.1472 0.2216 0.8502 -0.6630 0.2118 -0.1702 -0.0200 8 FE1 3d2- 2.5396 -1.0659 0.2490 0.1068 -0.4071 -1.1044 0.8580 0.0447 -0.2984 -0.0456 9 FE1 3d1- 0.0260 0.0003 -0.0207 0.1901 0.0041 0.2659 -0.1372 -0.1504 0.1492 0.0199 10 FE1 3d1- 0.0560 0.0370 0.0789 -0.5578 0.1325 -0.5222 0.2469 0.3206 -0.3620 -0.0450 11 FE1 3d1- -1.6662 -2.1748 -0.3857 0.7248 -0.3813 0.6686 -0.4160 0.1326 0.2589 0.0370 12 FE1 4f3- -0.0002 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0000 0.0000 0.0003 0.0008 13 FE1 4f2- 0.0011 -0.0047 -0.0005 0.0003 -0.0016 -0.0016 -0.0006 0.0001 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0028 0.0010 0.0026 0.0008 0.0010 0.0018 0.0012 -0.0012 -0.0001 15 FE2 2py 0.0078 0.0119 -0.0187 -0.0020 0.0062 0.0073 0.0027 0.0046 0.0041 -0.0002 16 FE2 2py 0.0582 0.0890 -0.1420 -0.0150 0.0470 0.0557 0.0208 0.0357 0.0321 -0.0012 17 FE2 2py 0.0308 0.0549 0.0973 0.0103 -0.0358 -0.0340 -0.0351 -0.0346 -0.0206 0.0014 18 FE2 2py -0.3458 -1.9210 -0.4417 0.2051 0.0632 -0.0783 0.3466 -0.1563 0.1373 0.0222 19 FE2 2py -0.7592 -0.7059 0.6127 -0.2308 -0.2895 -0.2245 -0.2208 0.0624 -0.3705 -0.0247 20 FE2 3d2- -0.0298 0.0209 0.0301 -0.2099 -0.3914 0.2312 0.2077 0.0720 0.0402 0.0023 21 FE2 3d2- 0.0118 -0.0184 -0.2113 0.4541 0.9781 -0.5240 -0.4923 -0.1876 -0.0840 -0.0043 22 FE2 3d2- 0.2264 -0.1176 0.1530 -0.3304 -1.4438 0.3687 0.1847 0.5020 0.5792 0.0392 23 FE2 3d1- 0.0395 -0.0198 -0.2111 -0.1601 -0.2253 -0.1544 -0.3727 -0.0747 0.1027 0.0112 24 FE2 3d1- 0.0205 0.0539 0.6792 0.3971 0.4531 0.3211 0.8877 0.1737 -0.2707 -0.0304 25 FE2 3d1- -1.6071 -1.7087 -1.0058 -0.2989 -0.6510 0.1082 -0.3196 0.2146 0.6241 0.0556 26 FE2 4f3- -0.0004 0.0001 -0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0002 0.0006 -0.0037 27 FE2 4f2- -0.0013 -0.0012 -0.0020 0.0009 0.0014 0.0010 0.0016 0.0009 0.0035 0.0004 28 FE2 4f1- 0.0022 0.0022 0.0022 0.0011 -0.0006 0.0013 -0.0028 0.0003 0.0008 0.0002 29 H23 1s -0.0254 0.0119 -0.1495 -0.2242 0.1370 -0.1136 -0.3257 1.2429 -0.7911 -0.1002 30 H23 1s 0.4002 -0.2419 0.1516 0.3740 0.2048 0.6341 0.8556 -2.7643 1.9870 0.2471 31 O1 2py -0.0501 -0.0092 -0.0704 -0.1865 -0.0422 -0.0896 0.0533 -0.0178 -0.0284 -0.0040 32 O1 2py -0.1922 -0.0329 0.0806 0.1865 0.0207 0.0551 -0.0727 0.0012 -0.0243 -0.0110 33 O1 2py -0.5213 0.0793 -0.2066 -0.0219 0.9286 0.4711 -0.2919 -0.2830 0.1820 0.1625 34 O1 3d2- 0.0019 -0.0098 -0.0122 -0.0363 -0.0341 -0.0473 0.0197 0.0039 0.0059 0.0049 35 O1 3d1- 0.0077 0.0075 -0.0192 0.0041 -0.0318 0.0399 -0.0260 0.0043 -0.0027 0.0145 36 O23 1s 0.0527 -0.0730 -0.0163 -0.0279 0.0136 -0.0764 -0.1991 0.1132 -0.1068 -0.0107 37 O23 1s -1.0662 1.1355 -0.3278 -0.2635 0.2274 -0.0115 -0.1158 0.2559 -0.1843 -0.0177 38 O23 2px 0.0587 0.0034 0.1121 0.2181 0.0528 0.1492 -0.0039 0.1682 -0.1481 -0.0037 39 O23 2px 0.1985 0.1321 -0.0353 -0.0640 -0.0624 0.0195 0.2864 -0.2176 0.3270 -0.0072 40 O23 2px 1.5838 -0.8391 0.2455 0.0088 -0.7815 -0.1306 0.7583 -0.6676 0.6150 0.3116 41 O23 2py 0.0133 -0.0347 0.0541 0.0077 -0.0029 0.0765 0.1066 0.2398 -0.2617 -0.0247 42 O23 2py -0.0370 0.1448 0.0960 0.2550 -0.0614 0.1448 0.3434 -0.3525 0.4493 0.0588 43 O23 2py 1.6479 -1.1063 0.0307 -0.0095 0.5238 0.7273 0.7341 -1.7662 1.5057 0.0418 44 O23 2pz 0.0208 0.2353 -0.0835 0.0762 0.0034 -0.2096 -0.1553 -0.1179 0.0243 0.0061 45 O23 2pz 0.1063 0.7953 -0.0541 0.0347 -0.0740 -0.0457 -0.1672 -0.1845 0.2661 0.0283 46 O23 2pz -0.9169 0.9682 -0.6845 0.2856 -0.8141 0.9511 -0.3267 0.4358 0.3879 0.0293 47 O23 3d2- -0.0053 0.0070 -0.0393 -0.0628 -0.0035 -0.0594 -0.0525 0.1659 -0.0853 -0.0172 48 O23 3d1- -0.0037 -0.0053 0.0285 -0.0118 -0.0090 0.0730 0.0621 0.0582 -0.0401 -0.0194 49 O23 3d0 0.0203 -0.0078 0.0053 0.0253 0.0368 0.0352 -0.0437 -0.0972 0.0730 0.0087 50 O23 3d1+ -0.0106 -0.0117 0.0385 -0.0115 0.0313 -0.0036 0.0657 0.0294 -0.0237 0.0223 51 O23 3d2+ 0.0050 -0.0141 0.0090 -0.0053 -0.0367 -0.0195 0.0528 -0.0913 0.0557 -0.0005 52 N12 1s -0.0164 0.0869 0.0306 -0.1276 0.0869 0.0181 -0.0114 -0.0233 0.0205 0.0023 53 N12 2px -0.0918 0.0342 -0.1074 0.4219 -0.2774 0.0483 -0.0783 0.2302 0.0497 -0.2316 54 N12 2px -1.0113 0.0923 0.0882 -0.4508 0.2857 0.3508 -0.2123 -0.2185 0.1444 0.1415 55 N12 2py -0.0077 0.0670 -0.1288 0.5060 -0.3841 -0.0556 0.0177 0.1959 -0.2010 0.1010 56 N12 2py 0.2860 -0.1404 0.3538 -1.1054 0.5433 0.2194 -0.1087 -0.1368 0.1568 -0.0483 57 N12 2pz -0.0161 0.1058 -0.1726 0.4772 -0.2807 -0.1827 0.0786 0.0496 -0.2320 -0.0113 58 N12 2pz 0.9147 0.5737 0.3382 -0.9202 0.5625 -0.0212 0.0352 -0.2068 0.1295 0.0031 59 N3 2py 0.0755 0.0104 0.0290 -0.1096 0.0491 -0.0635 0.0697 -0.0969 -0.1090 -0.1118 60 N3 2py 1.0242 -0.1311 0.1031 -0.1658 0.0274 -0.1971 0.1345 0.1136 -0.0674 0.0334 61 N45 1s -0.0740 -0.0424 -0.1442 -0.0119 0.0454 0.0284 0.0269 0.0020 0.0190 0.0004 62 N45 2px -0.0241 0.0273 0.4793 0.0753 -0.0594 -0.2397 -0.2125 0.4377 0.5137 0.9935 63 N45 2px 0.3793 0.1739 -0.5117 0.1092 0.5365 -0.0145 0.0880 -0.5195 -0.4599 -0.7601 64 N45 2py -0.0365 -0.0367 0.5577 0.0451 -0.1941 -0.3022 -0.2938 0.1167 -0.0432 -0.5470 65 N45 2py 0.5082 -0.1554 -1.2558 -0.0198 0.4006 0.0631 0.0847 -0.1752 0.2405 0.4310 66 N45 2pz 0.1227 0.0095 -0.5334 0.0333 0.2113 0.1088 0.3618 0.5848 0.4777 0.0431 67 N45 2pz 0.2695 0.5469 1.1266 0.0671 -0.1025 -0.1491 -0.1144 -0.4130 -0.6870 -0.0638 68 N6 2py -0.0032 -0.0332 -0.1329 -0.0404 -0.0451 0.0578 0.0301 -0.2681 -0.5902 0.5318 69 N6 2py -0.0868 -0.2100 -0.1835 -0.1039 -0.2639 0.0443 -0.0301 0.3233 0.6091 -0.3912 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2558 1.2670 1.2972 1.3081 1.3199 1.3236 1.3445 1.4180 1.4689 2.1946 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0024 -0.0003 -0.0080 -0.0093 0.0041 0.0036 0.0074 -0.0370 0.0165 -0.0441 2 FE1 2py 0.0184 -0.0025 -0.0608 -0.0714 0.0317 0.0274 0.0565 -0.2845 0.1265 -0.3499 3 FE1 2py -0.0072 0.0027 0.0604 0.0919 -0.0407 -0.0345 -0.0364 0.2416 -0.0732 0.4300 4 FE1 2py -0.1499 -0.0139 -0.2841 -0.4931 0.2248 0.2117 -0.0071 -0.8535 -0.9039 -0.9794 5 FE1 2py 0.0987 0.0282 0.2226 -0.2139 0.0260 -0.3007 -0.1353 -0.0687 0.1868 -0.2764 6 FE1 3d2- -0.0215 -0.0069 -0.2040 -0.1571 0.0115 -0.1301 0.1139 0.0344 -0.0185 -0.0228 7 FE1 3d2- 0.0168 0.0157 0.5070 0.4750 -0.0680 0.3063 -0.2840 0.1835 0.0861 0.1066 8 FE1 3d2- 0.4367 -0.0579 -1.0276 -0.0869 -0.0074 0.3883 0.3957 -0.1557 0.5450 0.1791 9 FE1 3d1- -0.1477 -0.0073 -0.1401 -0.3303 0.1204 -0.0712 0.1681 0.0430 0.0664 -0.0565 10 FE1 3d1- 0.3134 0.0189 0.3619 0.9027 -0.3576 0.0661 -0.3983 0.2658 -0.1394 0.2464 11 FE1 3d1- -0.3152 0.0256 0.6613 -0.2521 0.1744 -0.3579 0.2394 0.2269 0.5921 0.2238 12 FE1 4f3- -0.0002 0.0102 0.0003 -0.0005 -0.0011 0.0006 0.0007 0.0002 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0045 0.0029 0.0011 0.0057 -0.0031 0.0128 0.0039 0.0092 14 FE1 4f1- 0.0009 0.0001 0.0015 0.0026 -0.0020 -0.0026 -0.0041 0.0098 -0.0088 0.0090 15 FE2 2py 0.0020 0.0001 -0.0099 -0.0052 0.0020 0.0029 0.0109 -0.0383 0.0171 0.1229 16 FE2 2py 0.0153 0.0009 -0.0769 -0.0407 0.0157 0.0229 0.0846 -0.2989 0.1344 0.9918 17 FE2 2py -0.0061 0.0000 0.0712 0.0264 -0.0157 -0.0433 -0.0829 0.2808 -0.1978 -1.2461 18 FE2 2py -0.0036 -0.0125 0.0726 0.1605 -0.0085 0.1825 0.0562 -0.0259 1.2504 1.2800 19 FE2 2py -0.2686 0.0007 -0.2569 -0.0278 -0.0584 -0.1618 0.1377 -0.1509 -0.0479 0.4029 20 FE2 3d2- -0.0093 0.0010 0.0057 -0.0139 -0.0009 -0.0577 0.0573 -0.0024 0.0515 0.0413 21 FE2 3d2- 0.0446 -0.0017 0.0149 0.0523 -0.0093 0.1408 -0.2161 0.1155 -0.2910 -0.0967 22 FE2 3d2- -0.0410 -0.0094 0.3255 -0.5103 0.3710 0.0836 0.4150 -0.3564 -0.0362 -0.4912 23 FE2 3d1- -0.0276 0.0014 0.0350 0.0095 -0.0178 -0.0657 -0.0200 0.0439 -0.0469 -0.0057 24 FE2 3d1- 0.0470 -0.0056 -0.1456 -0.0305 0.0608 0.2359 0.1150 -0.2836 0.3729 0.0208 25 FE2 3d1- -0.1609 0.0010 0.5040 -0.0158 0.1178 0.0156 0.0774 0.2526 0.6112 0.4335 26 FE2 4f3- -0.0004 0.0080 0.0000 0.0004 0.0008 0.0000 0.0001 0.0003 0.0003 -0.0002 27 FE2 4f2- 0.0018 0.0001 -0.0010 0.0023 -0.0024 -0.0054 0.0033 -0.0062 0.0172 0.0099 28 FE2 4f1- -0.0029 0.0000 0.0006 -0.0003 -0.0010 -0.0047 -0.0011 0.0123 -0.0090 -0.0043 29 H23 1s 0.1409 0.0106 -0.3852 -0.6838 0.2203 -0.2350 0.5140 -0.2893 0.2367 -0.1355 30 H23 1s -0.5308 -0.0455 0.4101 0.9066 -0.1843 0.9853 -0.9892 -1.3405 0.2793 -0.4848 31 O1 2py -0.0057 -0.6009 -0.0029 -0.2423 0.1738 0.6947 -0.0444 0.1858 0.0178 0.0115 32 O1 2py 0.0123 0.8105 0.0762 0.3814 -0.3012 -1.0948 0.0617 -0.2123 -0.0763 -0.0244 33 O1 2py -0.1832 -0.5724 0.1633 0.2633 0.0658 0.3052 -0.4720 0.4671 -0.2428 0.0063 34 O1 3d2- 0.0131 0.0114 0.0020 0.0443 -0.0247 -0.0573 -0.0082 -0.0060 -0.0186 -0.2196 35 O1 3d1- -0.0045 0.0026 0.0184 -0.0131 -0.0043 0.0135 -0.0004 -0.0050 -0.0210 -0.3442 36 O23 1s 0.0467 0.0144 0.0888 0.1047 -0.0788 -0.1528 -0.0596 0.0955 -0.0123 0.5124 37 O23 1s -0.1191 0.0137 -0.1655 -0.3609 0.0606 -0.2506 0.0230 0.3361 -0.1464 0.9249 38 O23 2px -0.0309 -0.9720 0.0901 0.0164 -0.3811 -0.7523 0.0920 0.4362 -0.2321 0.0924 39 O23 2px -0.0613 1.2757 -0.4484 -0.4923 0.7072 1.2188 0.0875 -1.0403 0.5805 -0.2739 40 O23 2px 0.0706 -1.0196 -0.0850 0.1695 0.1718 0.0626 0.1018 -0.5814 0.2486 -0.2179 41 O23 2py -0.0574 0.5626 -0.0736 -0.2292 0.2325 0.0529 0.0187 1.1554 -0.3685 0.1800 42 O23 2py -0.0887 -0.7669 -0.3398 -0.3636 -0.0401 -0.0477 0.3341 -2.2675 0.8608 -0.5159 43 O23 2py -0.2730 0.5126 0.2040 0.5556 -0.1514 0.9627 -0.6470 -0.0255 -0.0961 -0.3856 44 O23 2pz -0.1193 -0.0025 -0.0531 0.2367 -0.1074 -0.0528 0.2216 0.5285 1.2801 0.0105 45 O23 2pz 0.0608 -0.0041 -0.1710 -0.9108 0.3203 -0.1123 -0.2379 -0.9450 -2.4662 -0.4686 46 O23 2pz -0.6826 0.0312 0.8741 0.2890 0.1062 -0.0745 0.5351 0.3385 0.6808 -1.2043 47 O23 3d2- 0.0361 -0.0081 -0.0452 -0.0534 0.0026 -0.0208 0.0507 -0.1029 0.0345 -0.1769 48 O23 3d1- 0.0267 -0.0004 0.0581 0.0886 -0.0052 0.0403 -0.0305 0.0163 0.1696 -0.4722 49 O23 3d0 -0.0138 -0.0022 0.0480 0.0684 -0.0134 0.0617 -0.0748 0.0716 -0.0517 0.0567 50 O23 3d1+ 0.0216 0.0033 0.0209 0.0474 -0.0432 0.0209 -0.0098 0.0150 0.1200 0.1037 51 O23 3d2+ -0.0066 -0.0149 0.0355 0.0692 -0.0587 -0.0474 -0.0343 0.0519 -0.0419 -0.1443 52 N12 1s -0.0121 0.0000 -0.0110 0.0183 -0.0128 -0.0164 0.0081 0.0176 -0.0166 0.0020 53 N12 2px 0.1967 -0.1943 -0.7046 0.7021 0.6235 0.0213 -0.1627 0.0055 -0.0721 -0.0205 54 N12 2px -0.2436 0.2144 0.8404 -0.3954 -0.5363 -0.1670 0.0120 -0.0317 -0.2380 0.0008 55 N12 2py 0.1392 0.1069 0.0290 -0.4002 -0.5429 0.1520 -0.7790 -0.0579 0.1759 0.0090 56 N12 2py -0.0803 -0.1083 0.0785 0.7244 0.2838 -0.0544 0.6422 0.1488 -0.3100 -0.0053 57 N12 2pz -0.0374 0.0187 0.8574 0.1723 0.2552 0.1525 0.6701 -0.0988 -0.0973 -0.0038 58 N12 2pz 0.1190 -0.0294 -0.8520 0.0652 -0.2498 0.2084 -0.6738 -0.0007 -0.2204 -0.0472 59 N3 2py -0.0932 -0.0722 0.3392 -0.1878 0.6185 -0.3511 -0.4786 -0.0439 0.1717 0.0226 60 N3 2py 0.1619 0.0693 -0.4698 0.2277 -0.4884 0.4301 0.4861 0.1115 0.0330 -0.0043 61 N45 1s 0.0114 0.0007 0.0130 0.0121 -0.0072 -0.0088 -0.0111 0.0187 0.0009 -0.0016 62 N45 2px 0.0362 -0.0361 0.0993 0.0014 0.2396 -0.0055 -0.0443 0.0267 0.0124 0.0444 63 N45 2px 0.0397 0.0910 -0.1546 0.2144 -0.3785 -0.0709 -0.0857 0.1162 0.0649 0.1301 64 N45 2py -0.8702 0.0173 -0.0542 0.0419 -0.1297 0.1287 -0.0504 -0.1069 -0.0654 0.0659 65 N45 2py 0.8929 -0.0480 0.1495 -0.0009 0.0995 -0.1662 -0.0586 0.2676 -0.0121 -0.0762 66 N45 2pz -0.7942 0.0014 0.1106 0.1528 -0.0545 0.0348 -0.1456 0.0088 -0.0118 -0.0575 67 N45 2pz 0.6361 0.0036 -0.3534 -0.1664 -0.0202 -0.1724 0.1708 -0.1741 -0.2688 -0.0865 68 N6 2py -0.4178 -0.0195 -0.1977 0.1651 0.0317 -0.0017 -0.0283 -0.0805 -0.0398 -0.0042 69 N6 2py 0.3713 0.0460 0.2824 -0.3223 0.0856 0.0499 0.0875 0.0385 -0.0677 -0.1538 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2416 2.2472 2.2796 2.3167 2.4222 2.5463 2.6729 2.7472 3.1092 4.9290 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0018 -0.0137 0.0007 0.0863 0.0169 -0.0722 0.0389 -0.0879 -0.0389 0.0013 2 FE1 2py 0.0140 -0.1085 0.0053 0.6877 0.1350 -0.5807 0.3157 -0.7146 -0.3221 0.0116 3 FE1 2py -0.0167 0.1312 -0.0062 -0.8532 -0.1843 0.7858 -0.3963 0.8716 0.3177 -0.0177 4 FE1 2py -0.0756 0.2427 -0.0124 0.8348 0.6728 -1.1870 0.5810 0.0001 0.9904 0.0023 5 FE1 2py -0.0158 0.0480 -0.0015 0.2359 0.1297 -0.2704 0.1921 -0.0167 0.1193 0.0124 6 FE1 3d2- -0.0025 0.0010 0.0020 0.1069 -0.0206 0.0168 -0.0221 0.0771 0.0410 0.0001 7 FE1 3d2- 0.0197 -0.0535 -0.0038 -0.3116 0.0059 -0.0094 0.0294 -0.3616 -0.3104 0.0029 8 FE1 3d2- 0.0302 -0.1021 -0.0032 -0.4210 0.0245 0.2441 -0.1277 0.2688 -0.2926 -0.0005 9 FE1 3d1- 0.0085 -0.0344 -0.0009 -0.0164 0.0260 -0.0764 -0.0220 0.0485 0.1269 0.0027 10 FE1 3d1- -0.0031 0.0165 0.0047 0.0008 -0.1452 0.2187 -0.0008 -0.3438 -0.6618 0.0022 11 FE1 3d1- 0.0716 -0.2838 0.0090 -0.1744 -0.3093 0.5554 -0.3928 0.0461 -0.3046 -0.0087 12 FE1 4f3- -0.0078 -0.0019 0.0073 -0.0002 0.0002 0.0001 -0.0003 0.0000 -0.0004 0.0002 13 FE1 4f2- 0.0027 -0.0096 0.0000 -0.0218 -0.0027 0.0079 0.0009 -0.0279 -0.0711 0.0044 14 FE1 4f1- 0.0016 -0.0065 0.0003 0.0019 -0.0067 0.0037 -0.0009 -0.0087 -0.0406 0.0063 15 FE2 2py 0.0109 -0.0427 0.0031 0.0163 -0.0782 -0.0284 -0.0116 -0.0089 -0.0065 0.0000 16 FE2 2py 0.0881 -0.3449 0.0250 0.1324 -0.6376 -0.2336 -0.0966 -0.0728 -0.0558 0.0006 17 FE2 2py -0.1082 0.4216 -0.0316 -0.1496 0.8291 0.2473 0.0607 0.1301 0.0230 -0.0010 18 FE2 2py 0.0664 -0.2189 0.0261 -0.3373 -0.9170 0.5909 0.4430 -0.1261 0.3675 -0.0051 19 FE2 2py 0.0153 -0.0461 0.0069 -0.0973 -0.2333 0.1019 0.1376 0.0343 0.0732 -0.0020 20 FE2 3d2- -0.0009 0.0018 0.0002 0.0182 0.0546 0.0645 0.0523 -0.0149 0.0128 0.0009 21 FE2 3d2- 0.0098 -0.0381 0.0004 -0.0123 -0.1535 -0.2591 -0.2331 0.0268 -0.1030 -0.0037 22 FE2 3d2- 0.0008 -0.0103 -0.0075 -0.1145 0.0492 0.0627 -0.0765 0.1600 -0.1659 -0.0057 23 FE2 3d1- -0.0047 0.0143 0.0000 0.0524 0.0129 -0.0966 -0.0897 0.0536 -0.0699 0.0007 24 FE2 3d1- 0.0012 0.0141 -0.0017 -0.2050 0.0171 0.4180 0.3856 -0.1064 0.3205 -0.0060 25 FE2 3d1- 0.0010 0.0219 0.0109 -0.1767 -0.6153 0.1492 0.1572 0.0052 0.1193 -0.0043 26 FE2 4f3- -0.0037 -0.0009 -0.0031 0.0002 -0.0001 -0.0003 0.0002 -0.0001 0.0002 -0.0318 27 FE2 4f2- -0.0022 0.0093 -0.0001 -0.0018 0.0050 0.0231 0.0318 -0.0055 0.0423 -0.6003 28 FE2 4f1- 0.0016 -0.0074 0.0001 0.0089 0.0013 -0.0198 -0.0214 -0.0029 -0.0343 -0.7991 29 H23 1s -0.0142 0.0742 -0.0052 -0.2306 0.0815 0.0669 0.7657 0.9781 -0.6407 -0.0105 30 H23 1s 0.0523 -0.2094 -0.0154 -0.5244 0.2813 0.4553 -0.7950 0.0279 -0.1242 -0.0521 31 O1 2py 0.0080 0.0142 -0.0004 -0.0434 -0.0282 -0.0511 0.0548 -0.0171 0.0790 -0.0093 32 O1 2py 0.0105 -0.0552 0.0024 0.1053 0.0713 0.1679 -0.1989 0.0407 -0.2772 0.0176 33 O1 2py -0.1375 0.0708 0.0107 0.0271 0.0697 0.0724 -0.2139 -0.1328 -0.0330 -0.0071 34 O1 3d2- 0.6694 -0.2722 -0.0216 -0.4466 -0.1657 -0.3044 0.2558 -0.0834 0.2593 -0.0029 35 O1 3d1- 0.0034 0.0601 0.5853 0.1607 -0.6591 0.3078 0.0318 -0.0161 -0.0196 -0.0042 36 O23 1s -0.2672 1.0911 0.0054 0.6950 -0.1390 -0.3199 1.3672 -0.0969 2.4136 0.0112 37 O23 1s -0.3752 1.5187 0.0196 1.4559 -0.4219 -1.0734 2.5153 -0.4013 4.3219 0.0339 38 O23 2px 0.0400 -0.1015 0.0055 0.1722 -0.0596 -0.0911 -0.1120 -0.1541 -0.1505 0.0169 39 O23 2px -0.0459 0.2182 -0.0108 -0.4133 0.1542 0.1371 0.5516 0.6100 0.5848 -0.0413 40 O23 2px -0.1573 -0.2073 0.0154 -0.3064 0.0797 0.2322 -0.3276 0.1312 -0.2410 -0.0131 41 O23 2py 0.0275 -0.1631 0.0086 0.2112 -0.1576 -0.2615 -0.0855 -0.3015 -0.1048 0.0121 42 O23 2py -0.0610 0.2719 -0.0209 -0.5084 0.4025 0.5757 0.5616 1.1394 0.4625 -0.0389 43 O23 2py 0.1339 -0.0575 -0.0279 -0.4530 0.2984 0.5412 -1.0064 -0.0394 -0.4920 -0.0370 44 O23 2pz 0.0047 -0.0141 0.0003 -0.0737 -0.0164 0.1810 0.1251 -0.1704 -0.0908 0.0153 45 O23 2pz -0.0336 0.0975 -0.0075 0.4298 0.2830 -0.7958 -0.3676 0.5828 0.4497 -0.0292 46 O23 2pz -0.0348 0.0910 -0.0114 0.4912 0.3996 -0.4069 -0.0022 -0.1363 -0.0326 0.0090 47 O23 3d2- -0.4082 -0.7799 0.0233 -0.0304 0.1302 0.2803 -0.5104 -0.5514 0.8923 0.0010 48 O23 3d1- -0.0152 -0.0551 -0.5690 0.4772 -0.4314 -0.5218 -0.5525 0.7423 0.2812 -0.0049 49 O23 3d0 0.1774 -0.7849 0.0184 0.5583 0.2719 0.4391 0.6887 0.6422 -0.0667 0.0019 50 O23 3d1+ 0.0452 -0.0613 0.9936 0.0584 0.5396 -0.6620 -0.3576 0.4459 0.1846 0.0017 51 O23 3d2+ -0.9390 -0.3315 0.0269 -0.5339 -0.2749 -0.5169 0.5935 0.2198 -0.2143 -0.0036 52 N12 1s 0.0003 -0.0011 0.0000 -0.0015 0.0005 -0.0010 0.0006 -0.0042 -0.0118 -0.0099 53 N12 2px -0.0135 -0.0016 0.0373 0.0208 0.0248 -0.0380 0.0198 -0.0359 -0.0313 -0.0005 54 N12 2px 0.0365 0.0099 -0.0665 0.1608 -0.0642 -0.0253 0.0413 -0.0834 0.1017 -0.0017 55 N12 2py 0.0140 -0.0277 -0.0212 0.0286 0.0209 -0.0407 0.0346 -0.0721 -0.0550 -0.0012 56 N12 2py -0.0346 0.0518 0.0383 -0.0858 -0.0251 0.0654 -0.0216 -0.0432 -0.1198 0.0010 57 N12 2pz 0.0083 -0.0372 0.0004 0.0403 0.0339 -0.0422 0.0301 -0.0534 -0.0395 -0.0025 58 N12 2pz -0.0385 0.1616 -0.0048 -0.0214 0.0901 -0.2078 0.1469 -0.0350 0.1457 0.0056 59 N3 2py -0.0035 -0.0172 0.0226 -0.0055 -0.0110 0.0129 0.0002 -0.0050 -0.0002 -0.0001 60 N3 2py 0.0185 0.0321 -0.0443 -0.1781 0.0437 0.0539 -0.0473 0.0504 -0.1486 0.0018 61 N45 1s 0.0006 -0.0026 0.0001 0.0014 -0.0021 -0.0030 -0.0038 0.0017 -0.0094 -0.0102 62 N45 2px -0.0087 -0.0224 -0.0212 -0.0047 -0.0555 -0.0164 -0.0222 0.0068 -0.0202 0.0023 63 N45 2px 0.0405 -0.0051 0.0432 0.1005 0.0599 -0.0564 0.0203 -0.0609 0.0526 -0.0026 64 N45 2py 0.0187 -0.0421 0.0156 0.0265 -0.0674 -0.0496 -0.0272 0.0057 -0.0188 -0.0005 65 N45 2py -0.0331 0.0379 -0.0261 -0.0256 0.0222 -0.0548 -0.1167 0.0385 -0.0888 0.0016 66 N45 2pz -0.0132 0.0543 -0.0022 -0.0215 0.0480 0.0326 0.0336 -0.0110 0.0303 0.0044 67 N45 2pz 0.0152 -0.0716 -0.0025 0.0800 0.2479 -0.0322 -0.0747 0.0275 -0.0900 -0.0082 68 N6 2py -0.0067 -0.0079 -0.0129 0.0167 0.0132 -0.0100 0.0057 -0.0029 0.0081 -0.0023 69 N6 2py 0.0140 0.0401 0.0204 -0.0979 -0.0378 0.0201 -0.0763 0.0716 -0.0902 0.0035 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9298 4.9685 5.2252 5.2361 5.3062 5.5661 5.6729 40.0801 40.4803 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0034 0.0000 0.0000 0.0026 0.0010 0.0030 0.0402 1.2432 2 FE1 2py 0.0001 0.0308 -0.0001 0.0010 0.0245 0.0093 0.0295 0.0237 0.7968 3 FE1 2py -0.0002 -0.0465 0.0001 -0.0086 -0.0196 -0.0217 -0.0426 -0.0063 -0.4226 4 FE1 2py 0.0023 0.0287 0.0006 -0.0049 -0.3425 0.3284 0.0522 -0.1317 0.2249 5 FE1 2py 0.0038 -0.0099 -0.0038 0.0025 -0.0181 0.1553 -0.1558 -0.0353 0.0591 6 FE1 3d2- -0.0001 -0.0013 0.0000 0.0024 -0.0163 0.0057 0.0067 -0.0005 -0.0017 7 FE1 3d2- 0.0003 0.0219 -0.0007 -0.0048 0.1008 -0.0310 -0.0623 0.0080 0.0141 8 FE1 3d2- -0.0039 -0.0348 0.0050 -0.0213 0.0449 0.0746 0.3608 0.0292 -0.0624 9 FE1 3d1- 0.0000 -0.0026 0.0000 -0.0030 -0.0261 0.0054 0.0107 -0.0032 -0.0021 10 FE1 3d1- -0.0005 0.0395 -0.0002 0.0134 0.1553 -0.0306 -0.0934 0.0251 0.0202 11 FE1 3d1- 0.0022 -0.0202 -0.0025 0.0107 0.1188 -0.2783 0.4372 0.0540 -0.0831 12 FE1 4f3- 0.0070 0.0002 1.0000 0.0131 0.0008 0.0004 -0.0044 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0585 -0.0052 0.4419 -0.8929 0.0261 -0.0267 -0.0015 -0.0008 14 FE1 4f1- -0.0002 0.0603 0.0120 -0.8965 -0.4374 0.0274 -0.0001 -0.0016 -0.0006 15 FE2 2py 0.0000 0.0001 0.0000 0.0010 0.0026 0.0021 0.0020 1.2427 -0.0412 16 FE2 2py -0.0001 0.0007 0.0002 0.0098 0.0246 0.0213 0.0201 0.7950 -0.0284 17 FE2 2py 0.0002 0.0142 -0.0005 -0.0132 -0.0356 -0.0270 -0.0363 -0.4192 0.0210 18 FE2 2py -0.0013 -0.2273 0.0028 -0.0232 0.0284 -0.1052 0.2630 0.2399 -0.1260 19 FE2 2py -0.0035 -0.0035 0.0039 0.0101 -0.0081 -0.2156 0.0764 0.0611 -0.0390 20 FE2 3d2- 0.0000 -0.0098 -0.0001 -0.0015 -0.0035 0.0035 0.0070 -0.0006 -0.0003 21 FE2 3d2- -0.0002 0.0545 0.0002 0.0103 0.0273 -0.0427 -0.0454 0.0060 0.0054 22 FE2 3d2- 0.0043 0.0183 -0.0040 0.0020 -0.0148 0.2525 0.2227 -0.0537 0.0154 23 FE2 3d1- 0.0001 0.0191 -0.0001 0.0005 0.0066 -0.0067 -0.0064 0.0006 0.0032 24 FE2 3d1- -0.0004 -0.0974 0.0008 -0.0153 -0.0477 0.0704 0.0468 -0.0090 -0.0229 25 FE2 3d1- 0.0014 -0.0968 -0.0017 -0.0050 0.0228 -0.5344 0.1093 0.0956 -0.0621 26 FE2 4f3- -0.9995 0.0022 0.0072 0.0002 0.0002 0.0027 0.0006 0.0000 0.0000 27 FE2 4f2- 0.0209 0.7957 -0.0005 0.0207 0.0582 0.0223 0.0006 0.0000 0.0012 28 FE2 4f1- 0.0241 -0.5972 0.0005 -0.0200 -0.0522 -0.0095 0.0108 -0.0001 -0.0018 29 H23 1s 0.0006 -0.0212 0.0004 -0.0083 -0.0006 0.0459 0.0691 -0.0234 -0.0265 30 H23 1s -0.0004 -0.0656 -0.0005 -0.0715 -0.1022 0.0337 0.0212 -0.0573 -0.0555 31 O1 2py -0.0079 -0.0009 0.0120 -0.0096 0.0019 0.0050 0.0154 0.0007 -0.0006 32 O1 2py 0.0152 0.0200 -0.0244 0.0239 0.0221 -0.0139 -0.0431 -0.0054 -0.0029 33 O1 2py -0.0103 0.0363 0.0163 -0.0006 0.0418 -0.0850 -0.1642 -0.0266 -0.0146 34 O1 3d2- -0.0023 -0.0117 0.0065 -0.0083 -0.0146 0.0019 0.0033 0.0026 0.0021 35 O1 3d1- -0.0021 -0.0048 -0.0055 0.0049 0.0012 0.0026 -0.0072 0.0045 -0.0035 36 O23 1s -0.0001 -0.2393 0.0018 -0.0128 -0.3523 -0.0666 -0.1126 0.0015 -0.0090 37 O23 1s 0.0000 -0.4065 0.0035 -0.0088 -0.6738 -0.2087 -0.3670 0.0628 0.0661 38 O23 2px -0.0148 0.0399 0.0197 0.0234 0.0432 -0.0166 -0.0300 0.0129 0.0168 39 O23 2px 0.0285 -0.1525 -0.0386 -0.0675 -0.2061 0.0765 0.1261 -0.0397 -0.0528 40 O23 2px -0.0180 -0.0228 0.0288 -0.0229 -0.0120 0.1852 0.3143 -0.0156 -0.0257 41 O23 2py 0.0081 0.0675 -0.0121 0.0206 0.0788 -0.0189 -0.0210 0.0238 0.0279 42 O23 2py -0.0152 -0.2250 0.0250 -0.0675 -0.3128 0.1048 0.1323 -0.0795 -0.0974 43 O23 2py 0.0091 0.0370 -0.0174 -0.0410 0.0619 0.1532 0.2150 -0.0804 -0.0737 44 O23 2pz -0.0002 -0.0498 -0.0001 -0.0255 0.0403 -0.0208 0.0078 0.0010 0.0040 45 O23 2pz 0.0004 0.1724 0.0007 0.0597 -0.2091 0.1229 -0.0363 -0.0602 0.0294 46 O23 2pz 0.0123 0.0065 -0.0129 -0.0110 -0.0053 0.1412 -0.0214 -0.1617 0.1532 47 O23 3d2- 0.0025 -0.0320 -0.0060 -0.0095 -0.0697 0.0105 0.0152 -0.0032 -0.0098 48 O23 3d1- 0.0030 0.0482 0.0050 0.0109 -0.0828 0.0068 0.0034 -0.0002 -0.0138 49 O23 3d0 0.0000 -0.0286 0.0000 0.0106 -0.0194 0.0148 0.0234 -0.0025 -0.0056 50 O23 3d1+ -0.0040 0.0335 -0.0091 0.0003 -0.0491 0.0010 0.0103 -0.0053 -0.0039 51 O23 3d2+ 0.0046 0.0048 -0.0107 -0.0045 0.0234 -0.0040 -0.0049 0.0048 0.0081 52 N12 1s 0.0001 -0.0137 -0.0065 -0.0134 0.0426 0.2730 -1.4782 -0.0044 -0.0056 53 N12 2px 0.0003 0.0014 0.0045 0.0021 0.0076 0.0180 -0.0725 -0.0009 0.0058 54 N12 2px 0.0013 0.0127 -0.0175 0.0039 -0.0285 -0.0487 -0.0057 0.0017 0.0182 55 N12 2py -0.0001 -0.0004 -0.0030 0.0005 0.0176 0.0219 -0.1118 0.0012 0.0093 56 N12 2py -0.0001 0.0205 0.0095 -0.0023 0.0041 0.0161 -0.0405 -0.0089 -0.0025 57 N12 2pz 0.0004 0.0014 -0.0006 -0.0039 0.0116 0.0283 -0.0883 0.0008 0.0080 58 N12 2pz -0.0025 0.0106 0.0040 0.0037 -0.0619 0.0345 -0.0658 -0.0195 0.0260 59 N3 2py 0.0002 -0.0015 0.0028 -0.0016 0.0025 -0.0047 0.0069 0.0014 -0.0003 60 N3 2py -0.0008 -0.0003 -0.0088 -0.0044 0.0258 0.0506 -0.0155 -0.0060 -0.0169 61 N45 1s -0.0037 0.0338 -0.0004 -0.0198 -0.0382 -1.4740 -0.2822 -0.0059 -0.0036 62 N45 2px -0.0054 0.0061 0.0000 -0.0004 0.0014 -0.0755 -0.0089 0.0055 -0.0011 63 N45 2px 0.0164 -0.0160 -0.0005 -0.0029 0.0050 0.0308 -0.0599 0.0157 0.0052 64 N45 2py 0.0031 0.0154 0.0000 -0.0009 -0.0007 -0.1113 -0.0193 0.0092 0.0005 65 N45 2py -0.0099 -0.0137 0.0009 0.0015 0.0204 -0.0534 -0.0056 -0.0081 -0.0057 66 N45 2pz 0.0003 -0.0094 -0.0003 0.0017 -0.0010 0.0950 0.0072 -0.0074 -0.0004 67 N45 2pz -0.0030 0.0543 0.0021 0.0024 -0.0117 0.0760 -0.0168 -0.0299 0.0205 68 N6 2py -0.0030 0.0022 0.0001 -0.0001 -0.0016 0.0088 -0.0020 -0.0001 0.0012 69 N6 2py 0.0108 0.0079 -0.0021 0.0034 0.0059 -0.0505 0.0494 -0.0176 -0.0073 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1148 2.3134 0.4637 0.9268 1.8364 3.6714 0.0627 0.0314 0.0628 0.0312 2px 2.0895 2.2158 0.0000 0.0000 1.5409 3.6358 0.6109 0.3495 0.5655 1.1697 2pz 2.2733 2.4630 0.0000 0.0000 1.6643 3.3059 1.2635 1.5817 1.1563 0.5873 3d0 1.9545 1.0493 0.0000 0.0000 0.0019 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1105 1.2399 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0455 1.1020 0.0000 0.0000 0.0044 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0890 2.1984 0.0000 0.0000 1.9153 3.2592 1.8403 -0.0144 1.7344 -0.0187 3d2- 1.0336 1.1009 0.0000 0.0000 0.0002 0.0066 0.0000 0.0000 0.0000 0.0000 3d1- 1.1209 1.2299 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8322 14.9129 0.4637 0.9268 6.9639 13.8863 3.7774 1.9482 3.5190 1.7696 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17983550 0.00000000 -6.29606007 Total nuclear -0.00113384 0.00000000 3.96842458 Total 0.17870166 0.00000000 -2.32763550 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.41727030 0.00000000 0.91560694 -214.42801441 0.00000000 -454.14072332 Total nuclear 184.04612900 0.00000000 -0.00015248 184.03777158 0.00000000 457.33693151 Total -30.37114130 0.00000000 0.91545446 -30.39024282 0.00000000 3.19620820 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.86709856 0.00000000 1.37341041 119.85098240 0.00000000 -239.71808097 Total nuclear -136.64122255 0.00000000 -0.00022872 -136.65375867 0.00000000 273.29498122 Total -16.77412399 0.00000000 1.37318169 -16.80277627 0.00000000 33.57690026 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.77271968 0.00244553 -0.00017793 -0.00328070 -0.00862586 0.82713909 0.00017533 0.00135661 -0.00041473 0.77100210 -0.00027621 -0.00169912 0.00174644 -0.04945231 0.77104067 -0.04940015 -0.00200880 -0.00029174 0.00002842 0.00080456 0.77220355 symmetry species 2 0.77213085 -0.00016882 0.77084536 -0.00022875 -0.04924831 0.77094497 0.04904055 0.00022447 0.00019122 0.77215167 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0007 -0.0004 0.0043 0.0094 0.0045 0.0092 0.0002 0.0001 0.0006 0.0003 2px 0.0014 0.0004 0.0000 0.0000 0.0066 0.0166 0.0038 -0.0011 0.0069 0.0142 2pz -0.0009 -0.0012 0.0000 0.0000 0.0218 0.0445 0.0053 0.0103 0.0128 0.0070 3d0 0.0104 0.8135 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6950 0.7727 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.7075 0.7928 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0010 0.0007 0.0000 0.0000 0.0089 0.0149 0.0101 0.0001 0.0202 0.0002 3d2- 0.7078 0.7939 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1- 0.6977 0.7740 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.8206 3.9463 0.0043 0.0094 0.0422 0.0862 0.0194 0.0094 0.0405 0.0218 Total electronic charge= 7.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.85 0.00 - Input processing : 0.81 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.03 0.00 2) Wave function optimization : 7358.11 1.00 - transformation section : 7234.82 0.98 . AO=>MO integral transformation : 2675.88 0.36 . Fock-matrix generation : 2565.68 0.35 - CI optimization : 63.84 0.01 . construct Hdiag : 0.02 0.00 . construct Hsel : 56.70 0.01 . Davidson diagonalization : 4.54 0.00 .. sigma vector generation : 3.84 0.00 .. HCSCE : 0.02 0.00 .. page_in/page_out : 0.11 0.00 . density matrix generation : 1.47 0.00 - orbital optimization : 59.35 0.01 3) Output section : 4.16 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.16 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 7363.12 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 16.00 6294.75 18.00 7081.59 15 JOBIPH 819.90 50.00 632.73 189.00 4459.98 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 723.66 224.00 5229.00 73.00 1704.09 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 68077.0017427472.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 68413.0017442713.01 301.00 13540.39 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sat Dec 28 12:39:21 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link JOBMIX /work1/yannick/Fe72/molcas/Fe72.JobMix Making symbolic link PT2ORB /work1/yannick/Fe72/molcas/Fe72.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe72/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe72/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe72/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe72/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe72/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe72/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe72/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe72/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe72/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe72/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe72/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe72/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe72/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe72/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe72/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe72/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe72/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe72/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe72/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe72/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe72/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe72/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe72/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe72/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe72/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe72/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe72/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe72/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe72/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe72/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe72/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe72/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe72/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe72/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe72/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe72/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe72/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe72/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe72/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe72/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Existing file returncode --- Start Module: caspt2 at Sat Dec 28 12:39:22 CET 2002 Input File: yannick.temp_interpret.32412 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 12:39:22 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 11:03:17 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.18897 4 H23 -2.45003 -4.24357 0.18897 5 O1 2.97462 0.00000 0.18897 6 O23 -1.48740 -2.57607 0.18897 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.18897 12 O23 -1.48740 2.57607 0.18897 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.704660 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Number of configuration state fnc. 216 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33546467 Approximate needs (provisional guess only): Needed for POLY3: 375460 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8581 -4.5140 -3.2837 -3.2801 -2.9624 -2.9612 -1.5523 -1.5356 -0.9693 -0.9114 1 FE1 1s -0.0004 0.4298 -0.0007 0.0000 0.0004 -0.0015 0.0212 0.0029 -0.0332 -0.0015 2 FE1 1s -0.0006 0.7563 -0.0008 0.0000 0.0007 -0.0037 0.0445 0.0060 -0.0697 -0.0030 3 FE1 1s -0.0006 0.5148 -0.0023 -0.0002 0.0002 0.0015 0.0306 0.0043 -0.0579 -0.0027 4 FE1 1s 0.0021 0.0322 0.0075 -0.0007 0.0011 -0.0072 -0.0657 -0.0096 0.0487 -0.0021 5 FE1 1s -0.0058 -0.0214 0.0396 0.0046 -0.0008 0.0026 0.0186 0.0128 -0.0731 0.0026 6 FE1 1s 0.0001 0.0003 0.0043 0.0003 0.0000 -0.0019 0.0044 0.0013 0.0080 0.0018 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1099 -0.0142 0.0007 -0.0053 -0.0004 0.0069 8 FE1 2px 0.0000 0.0006 0.0000 -0.0006 -0.7270 -0.0939 0.0051 -0.0368 -0.0028 0.0488 9 FE1 2px 0.0001 0.0002 0.0000 0.0002 -0.3936 -0.0502 0.0019 -0.0133 -0.0015 0.0217 10 FE1 2px -0.0003 -0.0002 0.0001 -0.0045 -0.0059 -0.0007 -0.0018 0.0163 0.0013 -0.0083 11 FE1 2px -0.0005 0.0003 0.0001 -0.0008 -0.0001 -0.0003 0.0014 -0.0036 -0.0001 -0.0075 12 FE1 2pz 0.0000 -0.0004 -0.0007 0.0000 0.0140 -0.1090 -0.0055 -0.0007 0.0078 0.0003 13 FE1 2pz -0.0002 -0.0024 -0.0047 -0.0002 0.0925 -0.7216 -0.0383 -0.0052 0.0553 0.0020 14 FE1 2pz 0.0000 -0.0006 -0.0029 -0.0001 0.0516 -0.3983 -0.0159 -0.0020 0.0245 0.0005 15 FE1 2pz -0.0011 -0.0089 -0.0122 -0.0001 0.0001 -0.0019 0.0125 0.0014 -0.0082 0.0023 16 FE1 2pz 0.0003 0.0035 -0.0114 -0.0009 0.0001 0.0033 -0.0087 -0.0036 0.0157 -0.0005 17 FE1 3d0 0.0023 0.0297 -0.0003 0.0000 0.0041 -0.0154 0.0061 0.0046 0.0100 -0.0200 18 FE1 3d0 0.0011 0.0170 0.0034 0.0001 0.0021 -0.0069 0.0037 0.0021 0.0060 -0.0074 19 FE1 3d0 0.0018 0.0067 -0.0029 -0.0007 0.0014 -0.0077 0.0005 -0.0019 0.0145 -0.0007 20 FE1 3d1+ -0.0001 -0.0021 0.0000 -0.0001 -0.0006 0.0014 0.0015 -0.0150 -0.0015 0.0479 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0008 -0.0012 0.0008 0.0013 -0.0109 -0.0006 0.0217 22 FE1 3d1+ 0.0010 0.0003 -0.0006 0.0009 -0.0003 -0.0004 -0.0011 0.0024 0.0008 -0.0089 23 FE1 3d2+ 0.0000 0.0001 0.0000 0.0000 0.0008 -0.0001 -0.0014 0.0105 0.0009 -0.0190 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0005 -0.0002 -0.0005 0.0073 -0.0005 -0.0061 25 FE1 3d2+ 0.0012 -0.0004 -0.0008 -0.0032 -0.0007 0.0004 -0.0018 0.0037 0.0030 -0.0284 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0008 -0.0026 -0.0006 -0.0001 -0.0001 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0011 -0.0001 0.0007 0.0001 -0.0017 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0010 0.0000 0.0012 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0008 -0.0001 0.0004 0.0000 30 FE2 1s 0.4366 0.0002 0.0019 0.0001 0.0001 -0.0007 0.0190 0.0026 -0.0512 -0.0032 31 FE2 1s 0.7798 0.0002 0.0032 0.0002 0.0000 -0.0004 0.0409 0.0057 -0.1119 -0.0067 32 FE2 1s 0.5036 0.0010 0.0049 -0.0001 0.0007 -0.0044 0.0306 0.0042 -0.0926 -0.0070 33 FE2 1s 0.0068 -0.0049 -0.0084 0.0004 -0.0022 0.0128 -0.0997 -0.0134 0.2147 0.0164 34 FE2 1s 0.0017 0.0129 -0.0429 -0.0039 0.0009 -0.0021 -0.0017 -0.0105 0.0077 -0.0052 35 FE2 1s 0.0007 0.0001 -0.0040 -0.0005 0.0001 0.0010 -0.0020 -0.0009 0.0087 -0.0007 36 FE2 2px 0.0000 0.0000 0.0043 -0.1127 0.0001 0.0000 0.0005 -0.0039 -0.0002 0.0056 37 FE2 2px 0.0001 0.0000 0.0289 -0.7494 0.0009 0.0001 0.0038 -0.0278 -0.0014 0.0401 38 FE2 2px 0.0000 0.0000 0.0147 -0.3815 0.0006 0.0001 0.0010 -0.0064 -0.0005 0.0079 39 FE2 2px -0.0001 0.0001 0.0005 0.0044 -0.0003 -0.0003 -0.0052 0.0301 0.0027 -0.0581 40 FE2 2px 0.0003 0.0000 -0.0005 0.0017 -0.0001 0.0000 0.0005 -0.0006 0.0001 0.0116 41 FE2 2pz -0.0003 0.0000 0.1125 0.0044 0.0002 -0.0012 0.0045 0.0006 -0.0059 -0.0001 42 FE2 2pz -0.0020 -0.0002 0.7480 0.0289 0.0010 -0.0079 0.0318 0.0043 -0.0427 -0.0004 43 FE2 2pz -0.0021 0.0001 0.3838 0.0148 0.0006 -0.0041 0.0097 0.0014 -0.0036 0.0009 44 FE2 2pz -0.0009 -0.0043 -0.0176 -0.0005 -0.0017 0.0103 -0.0430 -0.0069 0.0219 -0.0010 45 FE2 2pz 0.0005 0.0023 -0.0123 -0.0013 0.0002 -0.0010 -0.0020 -0.0025 -0.0296 -0.0064 46 FE2 3d0 0.0008 0.0028 -0.0011 0.0000 0.0003 -0.0010 -0.0020 0.0000 0.0231 0.0002 47 FE2 3d0 0.0008 0.0007 -0.0027 -0.0003 -0.0006 0.0043 -0.0040 -0.0006 0.0196 0.0006 48 FE2 3d0 -0.0064 -0.0016 -0.0032 0.0035 -0.0004 0.0021 0.0025 0.0017 -0.0234 0.0051 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0025 0.0189 0.0035 -0.0845 50 FE2 3d1+ 0.0002 0.0000 -0.0003 0.0021 -0.0005 -0.0001 -0.0020 0.0159 0.0024 -0.0505 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0031 0.0001 0.0000 -0.0017 0.0030 0.0022 -0.0403 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 -0.0014 0.0116 0.0010 -0.0343 53 FE2 3d2+ 0.0001 0.0000 -0.0002 0.0004 -0.0001 -0.0001 -0.0011 0.0093 0.0002 -0.0196 54 FE2 3d2+ -0.0001 0.0002 0.0001 0.0014 -0.0005 -0.0001 -0.0007 0.0059 0.0044 -0.0231 55 FE2 4f0 0.0002 0.0001 0.0001 0.0000 0.0000 0.0001 0.0005 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0009 0.0002 -0.0010 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0001 0.0003 0.0000 59 H1 1s 0.0003 0.0009 -0.0001 0.0002 0.0002 -0.0003 -0.0740 0.0843 -0.1296 0.1785 60 H1 1s 0.0000 -0.0002 0.0012 0.0010 0.0007 -0.0006 -0.0016 0.0095 -0.0493 0.0787 61 H23 1s 0.0003 0.0011 0.0000 -0.0003 0.0000 -0.0003 -0.1106 -0.1091 -0.2336 -0.1945 62 H23 1s 0.0008 -0.0012 0.0025 -0.0012 -0.0001 -0.0015 -0.0025 -0.0097 -0.0839 -0.0835 63 O1 1s -0.0002 -0.0005 -0.0010 0.0014 0.0049 -0.0031 0.2961 -0.3234 -0.0077 0.0550 64 O1 1s 0.0001 -0.0020 0.0046 -0.0040 -0.0050 0.0016 -0.3475 0.3858 0.0176 -0.0907 65 O1 2px -0.0001 0.0004 -0.0017 0.0019 0.0043 -0.0030 -0.0157 0.0273 -0.2759 0.3848 66 O1 2px -0.0008 0.0021 -0.0035 0.0010 0.0023 -0.0025 -0.0045 0.0059 -0.2240 0.3209 67 O1 2px -0.0001 0.0030 -0.0006 -0.0006 0.0004 0.0006 -0.0221 0.0116 -0.0209 0.0571 68 O1 2pz -0.0002 0.0027 -0.0014 0.0020 -0.0034 0.0005 0.0020 -0.0012 -0.0284 0.0198 69 O1 2pz 0.0002 0.0017 -0.0023 0.0034 -0.0027 0.0000 0.0012 -0.0032 -0.0189 0.0121 70 O1 2pz 0.0024 0.0043 -0.0048 0.0020 0.0012 -0.0028 0.0000 0.0001 0.0327 0.0047 71 O1 3d0 0.0001 0.0000 -0.0001 -0.0004 -0.0004 -0.0005 0.0034 -0.0038 0.0063 -0.0093 72 O1 3d1+ 0.0003 -0.0003 0.0010 -0.0011 0.0013 -0.0007 0.0000 0.0001 0.0016 -0.0013 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0076 0.0112 74 O23 1s -0.0004 -0.0017 -0.0018 -0.0014 -0.0034 -0.0076 0.4475 0.4238 -0.0060 -0.0549 75 O23 1s 0.0007 -0.0026 0.0083 0.0048 0.0046 0.0042 -0.5237 -0.5032 0.0255 0.0933 76 O23 2px 0.0002 0.0002 0.0016 0.0005 0.0003 0.0033 0.0089 0.0210 0.2523 0.1129 77 O23 2px 0.0007 -0.0015 0.0035 -0.0013 -0.0013 0.0020 0.0022 0.0046 0.2035 0.1012 78 O23 2px 0.0018 -0.0032 0.0007 -0.0037 0.0010 -0.0004 0.0141 0.0129 0.0227 0.0022 79 O23 2py 0.0003 0.0010 0.0027 0.0022 0.0032 0.0059 0.0185 0.0247 0.4270 0.4170 80 O23 2py 0.0016 -0.0019 0.0059 0.0016 0.0025 0.0034 0.0059 0.0057 0.3463 0.3437 81 O23 2py -0.0003 -0.0051 0.0023 0.0000 0.0001 -0.0014 0.0328 0.0158 0.0242 0.0656 82 O23 2pz -0.0003 0.0072 -0.0026 -0.0021 0.0036 0.0014 0.0041 0.0028 -0.0590 -0.0258 83 O23 2pz 0.0000 0.0052 -0.0041 -0.0043 0.0034 0.0000 0.0031 0.0053 -0.0418 -0.0178 84 O23 2pz 0.0067 0.0085 -0.0116 -0.0057 0.0002 -0.0055 0.0003 -0.0081 0.0663 -0.0016 85 O23 3d2- 0.0003 0.0005 0.0011 0.0000 -0.0002 0.0013 -0.0156 -0.0142 -0.0113 -0.0115 86 O23 3d1- -0.0006 0.0006 -0.0017 -0.0014 0.0013 0.0015 0.0001 0.0001 -0.0029 -0.0016 87 O23 3d0 0.0001 0.0000 -0.0003 0.0005 0.0005 -0.0008 0.0051 0.0049 0.0112 0.0102 88 O23 3d1+ -0.0003 0.0003 -0.0010 0.0000 -0.0001 0.0008 -0.0002 -0.0001 -0.0018 -0.0005 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0009 -0.0011 -0.0009 0.0089 0.0090 0.0071 0.0040 90 N12 1s 0.0000 0.0013 0.0000 -0.0001 -0.0010 -0.0016 -0.0019 -0.0005 0.0067 0.0016 91 N12 2px 0.0000 0.0002 0.0000 0.0000 0.0005 0.0013 0.0028 0.0010 -0.0141 -0.0039 92 N12 2px -0.0001 0.0003 -0.0010 0.0004 0.0021 0.0010 0.0040 -0.0074 -0.0095 0.0096 93 N12 2py 0.0000 0.0004 0.0000 0.0000 0.0012 0.0023 0.0051 0.0005 -0.0247 -0.0062 94 N12 2py 0.0009 0.0007 -0.0023 -0.0010 0.0010 0.0010 0.0034 0.0024 -0.0125 -0.0122 95 N12 2pz 0.0000 0.0011 0.0000 0.0000 0.0011 0.0013 0.0048 0.0006 -0.0212 -0.0049 96 N12 2pz -0.0001 -0.0011 0.0011 -0.0003 0.0007 0.0045 0.0026 0.0003 -0.0205 -0.0024 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0002 -0.0011 -0.0001 0.0031 -0.0003 98 N3 2px 0.0000 -0.0001 0.0000 0.0000 0.0013 -0.0008 -0.0018 -0.0003 0.0077 -0.0011 99 N3 2px -0.0001 -0.0023 0.0011 -0.0003 -0.0004 0.0016 -0.0002 -0.0009 -0.0004 -0.0005 100 N3 2pz 0.0001 0.0011 0.0000 0.0000 -0.0013 0.0002 0.0035 0.0009 -0.0147 0.0015 101 N3 2pz 0.0001 -0.0008 0.0004 0.0003 -0.0032 0.0019 0.0038 0.0020 -0.0161 -0.0008 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0001 -0.0019 -0.0007 0.0256 0.0117 103 N45 2px 0.0001 -0.0004 0.0012 0.0007 -0.0001 0.0001 0.0029 0.0013 -0.0608 -0.0286 104 N45 2px -0.0023 -0.0005 0.0027 0.0019 0.0005 0.0004 0.0040 -0.0057 -0.0502 -0.0304 105 N45 2py 0.0001 -0.0007 0.0021 0.0014 -0.0001 0.0002 0.0052 0.0012 -0.1050 -0.0494 106 N45 2py -0.0035 -0.0006 0.0040 0.0027 -0.0004 0.0005 0.0052 0.0044 -0.0800 -0.0428 107 N45 2pz 0.0000 0.0004 -0.0016 -0.0012 0.0000 -0.0001 -0.0048 -0.0011 0.0859 0.0398 108 N45 2pz -0.0010 0.0019 -0.0029 0.0002 0.0002 -0.0009 0.0054 -0.0003 0.0808 0.0494 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0010 0.0003 0.0135 -0.0074 110 N6 2px 0.0000 0.0004 -0.0013 0.0015 0.0000 -0.0001 -0.0032 0.0006 0.0642 -0.0359 111 N6 2px 0.0016 0.0004 -0.0019 0.0014 0.0001 -0.0004 -0.0030 -0.0014 0.0519 -0.0395 112 N6 2pz 0.0000 0.0002 -0.0009 0.0010 0.0000 -0.0001 -0.0025 0.0002 0.0453 -0.0248 113 N6 2pz -0.0001 0.0008 -0.0016 0.0022 0.0001 -0.0003 0.0011 0.0010 0.0433 -0.0280 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8997 -0.8360 -0.8116 -0.7864 -0.7696 -0.7402 -0.7097 -0.8316 -0.7404 -1.2167 1 FE1 1s -0.0317 -0.0032 -0.0435 -0.0021 -0.0008 0.0084 0.0062 0.0006 0.0276 -0.0010 2 FE1 1s -0.0702 -0.0061 -0.0826 -0.0041 -0.0017 0.0128 0.0096 0.0024 0.0515 -0.0019 3 FE1 1s -0.0439 -0.0088 -0.1153 -0.0045 -0.0017 0.0299 0.0236 -0.0016 0.0515 -0.0082 4 FE1 1s -0.0066 0.0184 0.0841 0.0044 0.0234 0.1614 0.0132 0.0108 -0.1410 0.0305 5 FE1 1s 0.0136 -0.1570 -0.1067 0.0232 -0.0635 -0.4353 -0.0190 -0.0401 0.1613 0.0345 6 FE1 1s -0.0713 -0.0098 0.0067 -0.0019 -0.0057 0.0459 0.0609 -0.0081 -0.0080 0.0053 7 FE1 2px -0.0001 0.0019 -0.0013 0.0091 0.0043 0.0016 -0.0045 -0.0023 -0.0011 0.0003 8 FE1 2px -0.0010 0.0137 -0.0093 0.0646 0.0306 0.0111 -0.0322 -0.0165 -0.0074 0.0019 9 FE1 2px -0.0014 0.0109 -0.0086 0.0288 0.0191 0.0169 -0.0397 0.0042 -0.0017 0.0008 10 FE1 2px 0.0056 -0.0429 0.0114 -0.0858 0.0164 0.0041 0.0005 0.0334 0.0088 -0.0028 11 FE1 2px 0.0071 0.0405 0.0354 -0.0373 -0.0956 -0.0911 0.1922 -0.0450 -0.0019 -0.0028 12 FE1 2pz 0.0031 0.0000 -0.0037 0.0000 0.0010 0.0084 0.0032 0.0005 0.0010 -0.0001 13 FE1 2pz 0.0218 0.0003 -0.0263 -0.0002 0.0070 0.0597 0.0227 0.0037 0.0061 -0.0007 14 FE1 2pz -0.0032 -0.0012 -0.0336 -0.0012 0.0070 0.0699 0.0285 0.0008 0.0007 0.0019 15 FE1 2pz 0.1541 0.0004 0.0341 0.0018 -0.0313 -0.3263 -0.1104 -0.0198 0.0884 -0.0381 16 FE1 2pz 0.1124 0.0408 0.1063 0.0050 0.0163 -0.1171 -0.1414 0.0150 -0.0083 -0.0194 17 FE1 3d0 -0.0386 -0.0101 -0.0762 -0.0231 -0.0076 -0.0785 -0.0480 0.0825 -0.8140 0.0236 18 FE1 3d0 -0.0261 -0.0056 -0.0254 -0.0088 -0.0037 -0.0231 -0.0120 0.0269 -0.3335 0.0174 19 FE1 3d0 -0.1488 0.0316 0.0592 0.0016 0.0512 0.1979 -0.0276 0.0339 -0.1047 0.0066 20 FE1 3d1+ 0.0034 0.0080 0.0063 0.0322 -0.0097 -0.0159 0.0459 0.7993 0.0732 0.0047 21 FE1 3d1+ 0.0016 0.0051 0.0075 0.0178 -0.0164 -0.0240 0.0579 0.2536 0.0280 0.0023 22 FE1 3d1+ -0.0041 0.0633 -0.0039 0.0045 -0.1390 -0.0774 0.2262 -0.1087 -0.0098 0.0001 23 FE1 3d2+ -0.0007 0.0035 -0.0023 -0.0437 0.0480 0.0020 -0.0209 -0.3820 -0.0209 0.0026 24 FE1 3d2+ 0.0001 0.0003 -0.0030 -0.0236 0.0459 0.0080 -0.0327 -0.1097 -0.0075 0.0009 25 FE1 3d2+ -0.0123 0.0867 -0.0317 -0.0204 -0.0241 0.0392 -0.0384 0.0466 0.0097 -0.0020 26 FE1 4f0 0.0007 0.0001 0.0010 0.0000 -0.0002 0.0011 0.0014 -0.0002 0.0007 0.0005 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0004 0.0000 0.0003 0.0000 -0.0001 0.0001 0.0000 28 FE1 4f2+ 0.0001 -0.0001 0.0003 0.0016 -0.0015 0.0002 -0.0013 -0.0005 -0.0001 0.0000 29 FE1 4f3+ 0.0008 0.0001 0.0007 0.0000 0.0002 0.0016 0.0007 0.0000 -0.0004 0.0002 30 FE2 1s 0.0515 0.0026 0.0063 0.0005 0.0018 0.0128 0.0050 0.0000 -0.0010 0.0006 31 FE2 1s 0.1081 0.0049 0.0192 0.0016 0.0042 0.0263 0.0100 0.0000 -0.0011 0.0002 32 FE2 1s 0.1121 0.0086 -0.0057 -0.0005 0.0030 0.0355 0.0145 0.0009 -0.0119 0.0059 33 FE2 1s -0.0972 -0.0471 -0.1658 -0.0058 -0.0418 -0.2535 -0.0564 -0.0158 0.0802 -0.0370 34 FE2 1s 0.0133 0.1681 0.1605 -0.0211 0.0748 0.4205 -0.0069 0.0465 -0.1473 -0.0365 35 FE2 1s 0.0403 0.0103 0.0235 0.0020 -0.0005 -0.0556 -0.0566 0.0048 0.0090 -0.0039 36 FE2 2px -0.0002 0.0093 -0.0002 -0.0085 -0.0004 0.0002 -0.0006 -0.0001 0.0000 0.0002 37 FE2 2px -0.0017 0.0670 -0.0012 -0.0612 -0.0032 0.0017 -0.0045 -0.0006 -0.0001 0.0015 38 FE2 2px -0.0013 0.0471 -0.0016 -0.0166 -0.0076 0.0042 -0.0073 0.0010 -0.0001 -0.0007 39 FE2 2px 0.0022 -0.0859 -0.0019 0.1338 -0.0336 -0.0270 0.0552 -0.0335 -0.0037 0.0009 40 FE2 2px 0.0053 -0.2351 0.0097 0.0240 0.0926 0.0010 -0.0199 0.0074 -0.0007 -0.0009 41 FE2 2pz -0.0083 0.0002 0.0086 0.0004 0.0008 0.0037 0.0011 -0.0001 0.0016 -0.0006 42 FE2 2pz -0.0593 0.0017 0.0623 0.0026 0.0059 0.0266 0.0079 -0.0010 0.0114 -0.0045 43 FE2 2pz -0.0545 -0.0004 0.0395 0.0016 0.0037 0.0212 0.0079 -0.0001 -0.0026 0.0054 44 FE2 2pz 0.2849 0.0096 -0.1918 -0.0108 -0.0306 -0.2189 -0.0632 -0.0094 0.0426 -0.0425 45 FE2 2pz 0.1597 0.0337 -0.0385 -0.0066 -0.0043 0.0166 -0.0352 0.0080 -0.0128 -0.0081 46 FE2 3d0 0.0155 0.0022 0.0235 0.0007 0.0064 0.0369 0.0140 -0.0049 0.0044 -0.8328 47 FE2 3d0 0.0115 0.0034 0.0174 0.0007 0.0010 0.0042 -0.0018 0.0000 -0.0103 -0.2002 48 FE2 3d0 0.1376 -0.0311 0.0221 0.0030 0.0063 -0.1610 -0.0067 -0.0161 0.0001 0.0012 49 FE2 3d1+ -0.0044 0.0802 -0.0044 0.0671 -0.0436 0.0055 -0.0057 -0.0097 -0.0002 0.2099 50 FE2 3d1+ -0.0046 0.0888 -0.0031 0.0359 -0.0424 0.0052 -0.0058 -0.0024 -0.0006 0.0473 51 FE2 3d1+ -0.0028 0.2031 -0.0197 0.0132 -0.1292 -0.0253 0.0675 -0.0410 0.0002 -0.0090 52 FE2 3d2+ -0.0027 0.0682 -0.0051 0.0673 0.0298 -0.0162 0.0324 0.0129 0.0006 -0.2932 53 FE2 3d2+ -0.0013 0.0690 -0.0052 0.0369 0.0128 -0.0125 0.0248 -0.0020 -0.0008 -0.0667 54 FE2 3d2+ -0.0150 0.0405 0.0095 0.0561 0.0591 0.0370 -0.0960 0.0382 -0.0022 0.0087 55 FE2 4f0 0.0000 0.0009 0.0013 0.0000 0.0000 0.0012 0.0003 0.0001 -0.0017 0.0009 56 FE2 4f1+ -0.0003 -0.0012 0.0002 -0.0004 0.0003 0.0001 0.0000 0.0001 0.0000 -0.0002 57 FE2 4f2+ -0.0005 -0.0007 0.0003 0.0013 0.0018 -0.0004 0.0010 0.0001 0.0000 0.0004 58 FE2 4f3+ 0.0001 0.0000 -0.0013 -0.0001 -0.0002 -0.0010 -0.0003 0.0000 0.0005 -0.0002 59 H1 1s -0.0345 0.0159 0.0057 0.0112 -0.0363 -0.0012 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-0.0298 0.0060 95 N12 2pz -0.0648 0.0024 -0.2433 0.0174 0.1303 0.3583 -0.0984 0.0481 -0.0228 0.0076 96 N12 2pz -0.0595 -0.0150 -0.2903 0.0123 0.1470 0.4542 -0.0801 0.0835 -0.0002 0.0127 97 N3 1s 0.0076 0.0046 0.0246 0.0093 0.0308 -0.0129 -0.0898 0.0119 0.0049 -0.0017 98 N3 2px 0.0208 0.0136 0.0657 0.0250 0.0811 -0.0363 -0.2416 0.0279 0.0026 -0.0043 99 N3 2px 0.0247 0.0136 0.0223 0.0289 0.0971 -0.0014 -0.2605 0.0708 0.0229 -0.0029 100 N3 2pz -0.0398 -0.0278 -0.1220 -0.0512 -0.1668 0.0599 0.4799 -0.0779 -0.0257 0.0090 101 N3 2pz -0.0405 -0.0185 -0.1548 -0.0567 -0.2069 0.0807 0.6039 -0.1381 -0.0225 0.0114 102 N45 1s -0.0838 -0.0742 0.0535 0.0049 0.0256 0.0168 0.0105 0.0007 -0.0044 0.0032 103 N45 2px 0.2077 0.1838 -0.1317 -0.0068 -0.0603 -0.0462 -0.0259 -0.0027 0.0100 -0.0083 104 N45 2px 0.1803 0.3182 -0.1168 -0.0477 -0.1257 -0.0621 -0.0064 -0.0190 0.0092 -0.0081 105 N45 2py 0.3584 0.3312 -0.2277 -0.0270 -0.1115 -0.0771 -0.0504 -0.0016 0.0180 -0.0102 106 N45 2py 0.2931 0.2755 -0.1677 0.0020 -0.0692 -0.0874 -0.0655 0.0054 0.0130 -0.0089 107 N45 2pz -0.2891 -0.2740 0.1789 0.0209 0.0868 0.0587 0.0375 0.0015 -0.0117 0.0157 108 N45 2pz -0.3262 -0.2974 0.2672 0.0183 0.1423 0.1006 0.0565 0.0070 -0.0431 0.0083 109 N6 1s -0.0458 0.0753 0.0217 -0.0022 -0.0185 0.0128 -0.0011 -0.0004 -0.0022 0.0006 110 N6 2px -0.2264 0.3796 0.1060 -0.0139 -0.0902 0.0679 -0.0076 -0.0009 -0.0105 0.0020 111 N6 2px -0.1996 0.4349 0.0784 -0.0163 -0.0993 0.0854 -0.0164 0.0024 -0.0098 0.0026 112 N6 2pz -0.1576 0.2725 0.0705 -0.0124 -0.0620 0.0442 -0.0060 -0.0003 -0.0057 0.0035 113 N6 2pz -0.1737 0.2975 0.1033 -0.0080 -0.0817 0.0560 0.0186 -0.0089 -0.0186 -0.0003 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8796 -1.2179 -1.1469 -0.2036 -0.1736 -0.1656 -0.1407 -0.1295 -0.1051 -0.0907 1 FE1 1s -0.0008 0.0006 0.0000 0.0054 0.0168 -0.0015 0.0007 0.0001 -0.0041 -0.0209 2 FE1 1s -0.0018 0.0009 0.0000 0.0161 0.0353 -0.0023 0.0056 0.0001 -0.0105 -0.0470 3 FE1 1s -0.0017 0.0043 0.0005 -0.0057 0.0409 -0.0071 -0.0141 0.0013 -0.0025 -0.0418 4 FE1 1s 0.0069 -0.0158 -0.0087 -0.0290 -0.3792 0.0591 0.0895 -0.0692 -0.0065 0.6935 5 FE1 1s -0.0084 0.0061 0.0505 -1.9976 1.9019 -0.4155 0.2027 0.2579 3.0313 -0.7354 6 FE1 1s -0.0017 -0.0005 0.0018 -0.0842 -0.5546 0.0534 -1.1101 -0.1434 3.0522 -2.4481 7 FE1 2px -0.0001 0.0006 -0.0002 0.0001 0.0001 0.0017 -0.0001 -0.0019 -0.0004 0.0008 8 FE1 2px -0.0008 0.0045 -0.0013 0.0006 0.0007 0.0121 -0.0009 -0.0137 -0.0026 0.0057 9 FE1 2px 0.0009 0.0014 -0.0015 0.0010 -0.0042 -0.0104 -0.0020 0.0021 -0.0021 0.0086 10 FE1 2px 0.0052 -0.0019 0.0394 -0.0071 0.0541 0.2849 0.0021 -0.1150 -0.0068 -0.1019 11 FE1 2px -0.0082 0.0023 -0.0091 -0.0412 0.0312 0.2579 -0.3225 2.1985 -0.0201 -0.0872 12 FE1 2pz -0.0001 0.0001 0.0000 -0.0011 0.0003 -0.0002 0.0030 0.0003 0.0028 -0.0001 13 FE1 2pz -0.0007 0.0006 0.0001 -0.0078 0.0021 -0.0011 0.0220 0.0020 0.0201 -0.0006 14 FE1 2pz 0.0000 -0.0007 0.0002 -0.0083 -0.0162 0.0027 -0.0111 -0.0025 0.0004 0.0230 15 FE1 2pz 0.0015 0.0175 0.0041 0.0180 0.1868 -0.0370 0.1955 0.0708 0.1213 -0.3448 16 FE1 2pz 0.0055 0.0030 -0.0090 0.6272 -0.6852 0.1616 -1.1073 -0.2096 -2.3234 1.6967 17 FE1 3d0 -0.0119 -0.0107 0.0012 -0.0002 0.0213 -0.0048 0.0251 0.0033 0.0142 -0.0305 18 FE1 3d0 -0.0046 -0.0075 0.0006 0.0131 0.0038 -0.0044 0.0105 0.0015 -0.0112 -0.0117 19 FE1 3d0 0.0029 -0.0085 -0.0097 0.1422 -0.1522 0.0589 0.0953 -0.0263 0.0591 0.0176 20 FE1 3d1+ -0.3630 0.0230 0.0114 -0.0005 -0.0024 -0.0091 -0.0072 -0.0176 -0.0064 0.0049 21 FE1 3d1+ -0.1219 0.0098 0.0016 -0.0001 -0.0028 -0.0190 -0.0058 0.0064 -0.0037 0.0036 22 FE1 3d1+ -0.0218 -0.0032 -0.0440 0.0043 -0.0342 -0.0576 0.0970 -0.3551 0.0444 0.0980 23 FE1 3d2+ -0.7963 0.0049 0.0266 -0.0004 0.0030 0.0166 0.0056 -0.0008 0.0047 -0.0029 24 FE1 3d2+ -0.2437 0.0024 0.0136 -0.0014 0.0066 0.0065 -0.0001 -0.0105 -0.0004 -0.0140 25 FE1 3d2+ 0.0020 -0.0062 -0.0386 0.0052 -0.0464 0.1011 0.0105 0.1943 0.0294 0.1751 26 FE1 4f0 0.0000 -0.0002 0.0000 0.0003 0.0003 0.0000 0.0001 -0.0001 -0.0005 -0.0005 27 FE1 4f1+ 0.0002 0.0001 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 28 FE1 4f2+ -0.0002 -0.0001 0.0001 0.0000 -0.0001 0.0002 -0.0001 0.0002 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0001 0.0000 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0001 30 FE2 1s 0.0000 -0.0002 -0.0004 0.0188 0.0175 -0.0006 -0.0120 0.0014 -0.0240 -0.0382 31 FE2 1s -0.0001 0.0003 -0.0007 0.0466 0.0392 -0.0017 -0.0240 0.0034 -0.0551 -0.0898 32 FE2 1s -0.0001 -0.0029 -0.0022 0.0263 0.0394 0.0006 -0.0389 0.0018 -0.0528 -0.0760 33 FE2 1s -0.0009 0.0197 0.0143 -0.2830 -0.1993 0.0088 0.1433 -0.0269 0.3779 0.5147 34 FE2 1s 0.0078 -0.0066 -0.0492 1.6715 -1.4517 0.3991 -0.9789 -0.2922 -2.1646 2.8050 35 FE2 1s 0.0012 -0.0002 -0.0033 -0.4418 -0.3025 0.0326 1.3528 0.1457 -3.6979 0.9222 36 FE2 2px 0.0008 0.0006 0.0015 -0.0002 0.0007 0.0041 -0.0002 0.0000 0.0003 -0.0001 37 FE2 2px 0.0062 0.0041 0.0109 -0.0013 0.0055 0.0300 -0.0017 0.0000 0.0023 -0.0008 38 FE2 2px 0.0012 -0.0011 -0.0099 -0.0018 0.0016 -0.0018 -0.0044 0.0122 0.0007 -0.0002 39 FE2 2px -0.0239 -0.0073 -0.0277 0.0366 -0.0282 0.0778 0.0891 -0.2368 -0.0174 -0.0256 40 FE2 2px 0.0061 0.0016 0.0625 -0.0516 -0.0815 -1.7432 0.0212 -1.1916 -0.0008 0.1053 41 FE2 2pz 0.0000 0.0003 0.0000 -0.0023 0.0022 -0.0003 -0.0010 -0.0003 0.0007 -0.0003 42 FE2 2pz 0.0001 0.0021 0.0001 -0.0167 0.0164 -0.0024 -0.0075 -0.0022 0.0048 -0.0023 43 FE2 2pz -0.0002 -0.0021 0.0001 0.0322 0.0008 -0.0026 0.0131 0.0010 -0.0221 -0.0274 44 FE2 2pz 0.0018 0.0174 -0.0009 -0.3476 0.0912 0.0345 -0.2660 0.0001 0.1524 0.2157 45 FE2 2pz 0.0009 -0.0020 -0.0112 1.4371 -1.3318 0.1150 0.7804 0.0280 -1.6327 0.8825 46 FE2 3d0 0.0019 0.3597 0.0014 0.0173 -0.0182 0.0003 0.0192 0.0009 -0.0163 0.0138 47 FE2 3d0 0.0000 0.0862 -0.0008 -0.0018 0.0004 -0.0003 0.0156 -0.0031 0.0035 0.0115 48 FE2 3d0 0.0052 0.0060 0.0254 -0.1649 0.1266 -0.0408 -0.0422 0.1151 0.1922 -0.2086 49 FE2 3d1+ 0.0294 0.4820 0.7445 0.0015 -0.0031 -0.0202 0.0026 -0.0214 -0.0031 0.0006 50 FE2 3d1+ 0.0022 0.1096 0.1484 -0.0002 0.0021 0.0123 -0.0002 -0.0028 0.0000 -0.0061 51 FE2 3d1+ -0.0191 -0.0193 -0.1078 -0.0224 -0.0077 -0.2716 0.0334 -0.2254 0.0306 0.0018 52 FE2 3d2+ 0.0062 -0.6817 0.5275 0.0007 0.0006 0.0117 0.0011 -0.0033 0.0014 0.0088 53 FE2 3d2+ 0.0001 -0.1537 0.1034 -0.0037 0.0050 0.0112 -0.0013 0.0074 0.0031 -0.0052 54 FE2 3d2+ 0.0013 0.0138 -0.0426 0.0291 -0.0449 -0.1673 0.0097 -0.1541 -0.0269 0.0823 55 FE2 4f0 0.0000 -0.0005 -0.0002 -0.0001 -0.0007 -0.0001 0.0006 -0.0001 -0.0001 0.0009 56 FE2 4f1+ 0.0003 -0.0005 -0.0007 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 57 FE2 4f2+ 0.0000 0.0009 -0.0009 0.0000 0.0000 0.0006 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 0.0001 0.0000 0.0001 0.0004 -0.0001 -0.0006 -0.0001 -0.0001 -0.0004 59 H1 1s 0.0025 0.0081 0.0211 -0.0067 -0.0200 -0.0012 0.0162 0.0097 0.0248 0.0279 60 H1 1s -0.0011 0.0037 0.0360 0.0397 0.0563 -0.0639 -0.0335 0.0076 -0.1007 -0.1113 61 H23 1s -0.0028 0.0034 -0.0215 -0.0153 -0.0355 0.0044 0.0297 -0.0069 0.0457 0.0636 62 H23 1s 0.0012 -0.0005 -0.0370 0.1077 0.0687 0.0378 -0.0024 -0.0098 -0.1894 -0.2664 63 O1 1s -0.0067 0.0040 0.0382 -0.0198 -0.0485 -0.0281 0.0254 0.0268 0.0331 0.0436 64 O1 1s 0.0175 -0.0012 -0.0500 0.0710 0.1551 0.1545 -0.0634 -0.1267 -0.1243 -0.1801 65 O1 2px -0.0007 0.0158 0.0562 0.0146 0.0278 0.0418 -0.0022 -0.0479 -0.0161 0.0028 66 O1 2px -0.0011 0.0166 0.0576 -0.0116 0.0324 0.0900 -0.0287 -0.0913 -0.0113 0.0197 67 O1 2px 0.0029 0.0015 -0.0038 -0.1338 -0.1896 0.3649 0.1150 -0.1245 0.3128 0.3481 68 O1 2pz 0.0361 -0.0280 0.0887 -0.0225 -0.0091 -0.0465 0.0367 -0.0419 0.0148 0.0332 69 O1 2pz 0.0356 -0.0264 0.0762 -0.0369 -0.0234 -0.0700 0.0531 -0.0482 0.0341 0.0709 70 O1 2pz 0.0157 -0.0027 0.0388 0.2514 -0.1554 -0.2278 -0.0116 -0.4854 -0.2173 0.0007 71 O1 3d0 -0.0016 -0.0004 -0.0015 -0.0005 -0.0008 -0.0035 -0.0017 0.0020 -0.0010 0.0004 72 O1 3d1+ 0.0009 0.0000 0.0013 0.0011 -0.0011 0.0014 -0.0003 0.0009 -0.0005 0.0005 73 O1 3d2+ 0.0001 0.0005 0.0013 0.0010 0.0024 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-0.0578 0.0873 97 N3 1s 0.0020 -0.0007 0.0010 0.0039 0.0114 -0.0075 0.0071 0.0093 0.0019 -0.0152 98 N3 2px 0.0093 -0.0021 0.0021 0.0063 0.0003 -0.0076 -0.0347 0.0012 -0.0316 0.0205 99 N3 2px 0.0132 -0.0029 0.0025 -0.0113 -0.0239 0.0112 -0.0935 -0.1539 -0.0956 0.0877 100 N3 2pz -0.0149 0.0031 -0.0042 -0.0095 -0.0183 0.0142 0.0056 0.0094 0.0013 0.0482 101 N3 2pz -0.0286 0.0024 -0.0121 -0.0237 -0.0043 0.0147 0.0492 0.0826 0.0430 0.0536 102 N45 1s 0.0017 0.0004 0.0162 0.0477 0.0049 0.0156 0.0057 0.0049 -0.0324 -0.0422 103 N45 2px -0.0047 -0.0052 -0.0475 -0.0183 -0.0401 -0.1117 0.0248 -0.0372 0.0166 0.0235 104 N45 2px -0.0085 -0.0042 -0.0922 0.0275 -0.0780 -0.1329 0.1092 -0.0508 -0.0002 -0.0474 105 N45 2py -0.0068 0.0005 -0.0822 -0.0315 -0.0477 0.0527 0.0402 0.0473 0.0608 0.1197 106 N45 2py -0.0060 0.0013 -0.0862 0.0665 -0.1182 0.1533 0.1614 0.1503 0.0680 0.2208 107 N45 2pz 0.0050 0.0008 0.0679 0.1070 -0.0444 0.0023 0.0797 0.0255 -0.1218 -0.0475 108 N45 2pz 0.0128 0.0069 0.1065 0.0613 0.0655 -0.0210 0.0004 0.1026 -0.2356 -0.2671 109 N6 1s -0.0019 -0.0021 -0.0169 0.0242 -0.0009 -0.0163 0.0032 0.0008 -0.0177 -0.0196 110 N6 2px -0.0086 -0.0085 -0.0963 0.0195 0.0260 -0.0119 -0.0243 0.0197 -0.0329 -0.0532 111 N6 2px -0.0117 -0.0112 -0.1396 -0.0118 0.0599 0.0918 -0.0892 0.0505 -0.0525 -0.0668 112 N6 2pz -0.0051 -0.0091 -0.0684 0.0544 -0.0254 -0.0005 0.0461 -0.0032 -0.0619 -0.0398 113 N6 2pz -0.0081 -0.0082 -0.0954 0.0369 0.0108 0.0306 0.0433 -0.0015 -0.1069 -0.1447 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0817 -0.0575 -0.0481 -0.0376 -0.0317 -0.0146 -0.0063 0.0106 0.0169 0.0262 1 FE1 1s -0.0038 -0.0008 0.0014 -0.0008 -0.0064 -0.0074 0.0025 0.0215 0.0064 -0.0021 2 FE1 1s -0.0080 -0.0017 0.0050 0.0010 -0.0117 -0.0162 0.0045 0.0374 -0.0041 0.0087 3 FE1 1s -0.0099 -0.0023 -0.0049 -0.0136 -0.0235 -0.0158 0.0105 0.0892 0.0836 -0.0579 4 FE1 1s 0.1775 -0.0357 0.3005 0.1333 -0.3129 -0.2257 -0.6729 -0.3519 -1.9207 1.2824 5 FE1 1s 0.2056 0.1499 3.9432 -0.1856 2.7822 0.4338 -1.6888 -4.8066 2.0790 -1.8958 6 FE1 1s -0.2958 0.3172 2.0389 0.1799 0.4791 0.2650 -0.2129 -2.0418 0.1312 -0.3709 7 FE1 2px -0.0022 0.0010 0.0004 -0.0012 0.0007 0.0019 0.0009 -0.0004 -0.0010 -0.0014 8 FE1 2px -0.0158 0.0073 0.0027 -0.0085 0.0052 0.0141 0.0064 -0.0028 -0.0075 -0.0104 9 FE1 2px -0.0183 0.0027 0.0014 -0.0162 -0.0042 0.0004 -0.0032 -0.0122 0.0039 0.0074 10 FE1 2px 0.4693 -0.2704 -0.0176 0.3546 -0.0014 0.2592 0.0553 0.0265 -0.0550 -0.0545 11 FE1 2px 0.1439 1.2515 0.0289 0.0645 0.4174 0.5125 0.2758 0.7609 -0.7080 -0.8818 12 FE1 2pz 0.0006 -0.0009 -0.0003 0.0000 0.0014 -0.0032 -0.0043 0.0055 -0.0069 0.0011 13 FE1 2pz 0.0042 -0.0065 -0.0024 -0.0003 0.0103 -0.0232 -0.0313 0.0399 -0.0498 0.0081 14 FE1 2pz 0.0087 -0.0074 0.0028 0.0049 0.0437 -0.0133 -0.0267 -0.0087 0.0214 -0.0121 15 FE1 2pz -0.0942 0.0409 -0.2879 -0.1513 -0.2808 0.2257 0.8319 0.4734 0.0417 -0.1774 16 FE1 2pz 0.2297 -0.3200 -1.2881 -0.0867 -1.0631 -0.4988 0.0250 3.6842 -1.1506 1.2560 17 FE1 3d0 -0.0056 0.0021 0.0182 -0.0015 -0.0402 -0.0094 -0.0140 0.0962 0.0599 0.0153 18 FE1 3d0 -0.0033 0.0026 0.0313 -0.0016 -0.0351 -0.0134 -0.0705 0.0372 0.0110 0.0085 19 FE1 3d0 -0.0101 0.0280 -0.3789 0.2217 0.4339 0.0491 0.2462 -0.9126 0.5797 -0.0271 20 FE1 3d1+ 0.0125 -0.0324 0.0013 0.0017 0.0049 0.0680 -0.0006 -0.0127 -0.0043 0.0014 21 FE1 3d1+ -0.0134 0.0024 0.0008 -0.0069 0.0137 0.0438 -0.0003 -0.0002 -0.0017 -0.0024 22 FE1 3d1+ -0.1550 0.0167 -0.0132 0.1197 -0.2615 -0.1879 -0.1495 -0.2008 0.1225 0.3621 23 FE1 3d2+ -0.0081 0.0185 -0.0015 -0.0110 0.0140 0.0342 -0.0073 0.0252 -0.0064 -0.0145 24 FE1 3d2+ 0.0139 -0.0283 0.0021 -0.0159 0.0243 0.0277 0.0091 0.0262 -0.0068 -0.0305 25 FE1 3d2+ -0.2321 0.6408 -0.0356 0.3977 -0.2480 -0.0274 -0.1863 -0.1389 0.0287 0.4004 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0006 0.0009 0.0026 -0.0008 0.0003 0.0007 27 FE1 4f1+ 0.0003 -0.0007 0.0000 -0.0002 -0.0003 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 28 FE1 4f2+ 0.0003 0.0003 0.0000 -0.0003 -0.0001 -0.0016 0.0001 -0.0004 0.0008 0.0003 29 FE1 4f3+ 0.0001 -0.0001 0.0005 0.0000 -0.0005 -0.0003 0.0006 -0.0009 -0.0012 0.0006 30 FE2 1s -0.0030 -0.0032 0.0033 0.0086 0.0541 0.0057 0.0707 0.0291 0.0363 0.0760 31 FE2 1s -0.0087 -0.0073 0.0015 0.0178 0.1206 0.0113 0.1395 0.0565 0.0699 0.1624 32 FE2 1s 0.0009 -0.0081 0.0318 0.0287 0.1409 0.0204 0.2547 0.1086 0.1403 0.2273 33 FE2 1s 0.0519 -0.0076 -0.0992 -0.0688 -0.3935 -0.3904 -2.7459 -1.0524 -1.6802 -1.3724 34 FE2 1s 0.3713 -0.3967 -3.6719 0.2500 -1.3288 -0.3816 3.5015 6.3627 0.3861 2.2543 35 FE2 1s -0.0803 -0.1825 -2.1865 -0.2237 -1.0641 -0.1389 0.1083 1.6339 -0.3965 0.1908 36 FE2 2px -0.0019 -0.0001 -0.0001 -0.0051 0.0037 0.0048 0.0012 0.0036 -0.0024 -0.0075 37 FE2 2px -0.0139 -0.0010 -0.0008 -0.0377 0.0273 0.0350 0.0088 0.0269 -0.0180 -0.0552 38 FE2 2px -0.0052 0.0060 -0.0014 0.0009 0.0160 0.0278 0.0044 0.0164 -0.0131 -0.0285 39 FE2 2px 0.2553 -0.3587 0.0202 0.0485 -0.3600 -0.5117 -0.1333 -0.4057 0.3268 0.6745 40 FE2 2px -1.2072 -0.3452 0.0937 -1.4638 0.5139 -0.5288 0.2571 0.0670 0.0285 -0.5568 41 FE2 2pz -0.0013 0.0012 -0.0018 -0.0019 -0.0111 0.0021 0.0027 -0.0012 0.0021 -0.0037 42 FE2 2pz -0.0092 0.0085 -0.0132 -0.0139 -0.0820 0.0152 0.0198 -0.0085 0.0153 -0.0274 43 FE2 2pz -0.0095 0.0054 0.0003 -0.0017 -0.0182 0.0034 -0.0207 -0.0423 0.0035 0.0022 44 FE2 2pz 0.1702 -0.1472 0.0421 0.1011 0.8361 -0.1735 0.2164 0.9933 -0.4080 0.4708 45 FE2 2pz -0.1323 -0.0807 -3.0690 -0.3252 -2.0594 0.1156 1.7790 2.2942 -0.3233 0.3653 46 FE2 3d0 0.0046 0.0036 0.0741 0.0041 -0.0140 0.0011 -0.0116 -0.0022 0.0325 -0.0011 47 FE2 3d0 -0.0009 0.0080 0.0357 0.0049 -0.0727 -0.0098 -0.0461 0.0000 -0.0384 0.0128 48 FE2 3d0 0.0238 -0.1617 -0.5552 -0.3078 0.9063 0.2265 1.2448 0.8623 -0.1524 -0.2192 49 FE2 3d1+ 0.0088 0.0449 -0.0017 0.0063 -0.0002 -0.0085 -0.0036 -0.0035 0.0033 0.0175 50 FE2 3d1+ 0.0331 -0.0055 -0.0041 0.0078 0.0027 0.0114 -0.0002 0.0040 -0.0022 -0.0182 51 FE2 3d1+ -0.1216 -0.3204 0.0602 -0.2432 -0.0499 -0.1246 0.1054 0.0196 -0.0373 -0.1603 52 FE2 3d2+ -0.0527 -0.0231 0.0057 -0.0100 0.0005 -0.0086 0.0052 -0.0007 -0.0041 -0.0004 53 FE2 3d2+ 0.0107 -0.0299 0.0050 -0.0041 -0.0006 0.0097 0.0094 0.0082 -0.0064 -0.0162 54 FE2 3d2+ -0.2777 0.3453 -0.0694 0.0876 0.0520 -0.1753 -0.1194 -0.1134 0.1644 0.1763 55 FE2 4f0 0.0009 0.0002 0.0019 0.0005 -0.0003 -0.0003 -0.0015 -0.0003 -0.0011 0.0001 56 FE2 4f1+ 0.0012 0.0003 0.0001 -0.0022 0.0010 0.0006 0.0000 0.0003 -0.0001 0.0000 57 FE2 4f2+ -0.0013 -0.0011 0.0005 -0.0016 0.0006 0.0005 -0.0001 0.0002 0.0002 -0.0002 58 FE2 4f3+ 0.0002 0.0002 -0.0013 0.0004 -0.0002 -0.0001 -0.0003 -0.0003 -0.0006 0.0009 59 H1 1s 0.0236 -0.0520 -0.0172 -0.0004 0.0081 0.0124 -0.0500 -0.0255 -0.0591 0.0175 60 H1 1s -0.2562 0.3363 0.0474 -0.1486 0.0860 -0.1308 -0.1798 0.0225 -0.2824 -0.1363 61 H23 1s 0.0015 0.0383 -0.0316 0.0039 0.0544 -0.0481 -0.0592 -0.0276 -0.1298 -0.0281 62 H23 1s 0.1548 -0.3003 0.0677 0.1188 -0.2336 0.0330 -0.5017 -0.1687 -0.4501 -0.1171 63 O1 1s 0.0404 -0.0472 -0.0024 0.0257 -0.0120 -0.0114 -0.0603 -0.0214 -0.0053 0.0167 64 O1 1s -0.0576 0.0398 0.0300 -0.0610 0.0253 0.0570 0.1659 0.0826 0.0191 -0.0461 65 O1 2px -0.0569 0.1293 0.0334 -0.0005 -0.0445 -0.0534 0.0001 0.0186 0.0428 -0.0850 66 O1 2px -0.0089 0.1282 0.0369 0.0297 -0.0217 -0.0794 0.0715 0.0325 0.1395 -0.1433 67 O1 2px 1.2521 -1.8683 -0.2160 0.6340 0.0389 0.3971 -0.4778 -0.4636 -0.2147 1.1268 68 O1 2pz 0.0204 0.0111 0.0552 0.0611 -0.0849 0.0316 -0.0001 0.0033 -0.0778 -0.0128 69 O1 2pz 0.0207 0.0102 0.0802 0.0715 -0.1950 0.0351 0.0092 0.0037 -0.1230 0.0284 70 O1 2pz -0.3001 -0.2803 -0.4128 -0.3961 0.4438 -0.7443 -0.4377 -0.6561 0.9904 -0.1287 71 O1 3d0 0.0022 0.0009 0.0007 0.0023 -0.0015 -0.0028 0.0000 -0.0023 0.0037 0.0021 72 O1 3d1+ 0.0005 -0.0013 -0.0007 -0.0003 0.0008 -0.0031 -0.0075 -0.0053 0.0021 -0.0050 73 O1 3d2+ -0.0014 0.0021 -0.0011 -0.0029 0.0013 -0.0014 -0.0037 -0.0021 -0.0099 -0.0032 74 O23 1s -0.0040 0.0375 0.0018 -0.0247 0.0422 -0.0151 -0.0736 0.0048 -0.0649 -0.0823 75 O23 1s -0.0676 -0.0038 0.0526 0.0740 -0.1361 0.0353 0.1990 -0.0105 0.1872 0.3749 76 O23 2px 0.0829 0.0151 -0.0283 -0.0809 0.1237 -0.0590 0.0895 0.0338 -0.0959 -0.0800 77 O23 2px 0.1088 0.0143 -0.0254 -0.1199 0.1516 -0.1034 0.0945 0.0557 -0.2270 -0.1602 78 O23 2px 0.0853 -0.1406 -0.0256 1.3829 -1.8135 0.4637 -0.8825 -0.9520 1.3125 1.6781 79 O23 2py -0.0885 0.1097 -0.0542 0.0654 0.1015 -0.0617 0.0290 -0.0080 -0.0686 0.1396 80 O23 2py -0.0729 0.1254 -0.0491 0.1116 0.0101 -0.1121 -0.0533 -0.0478 -0.2174 0.2458 81 O23 2py 0.8008 -1.6714 0.3393 -0.3082 -1.2055 0.6965 0.3254 0.0390 0.8988 -1.0387 82 O23 2pz -0.0061 0.0020 0.1112 -0.0955 -0.1446 -0.0434 -0.0153 -0.0008 -0.0972 -0.0393 83 O23 2pz 0.0042 0.0174 0.1575 -0.1446 -0.2916 -0.0327 0.0226 0.0194 -0.1703 -0.0410 84 O23 2pz 0.2293 0.3495 -0.8681 1.3398 0.6061 0.3102 -0.7969 -0.5163 0.8253 -0.6023 85 O23 3d2- 0.0022 -0.0044 -0.0023 0.0026 -0.0014 -0.0026 -0.0078 -0.0062 -0.0136 -0.0006 86 O23 3d1- -0.0017 -0.0034 0.0021 0.0006 -0.0026 -0.0020 0.0148 0.0037 -0.0010 0.0124 87 O23 3d0 -0.0020 -0.0004 0.0022 -0.0021 0.0007 0.0049 0.0012 -0.0006 0.0032 -0.0022 88 O23 3d1+ 0.0039 0.0038 0.0003 -0.0044 -0.0003 0.0058 0.0052 0.0047 0.0008 0.0075 89 O23 3d2+ 0.0024 -0.0029 0.0014 -0.0008 0.0002 -0.0021 0.0057 0.0036 0.0082 -0.0006 90 N12 1s -0.0085 -0.0003 0.0045 0.0019 -0.0134 -0.0042 0.0002 0.0352 -0.0637 0.0215 91 N12 2px 0.0482 -0.0272 -0.0121 -0.0189 -0.0190 -0.2302 -0.0078 -0.0763 0.1342 0.0416 92 N12 2px 0.2349 -0.2816 -0.0868 -0.0506 0.0134 -0.6178 0.1033 -0.2255 0.4058 0.0842 93 N12 2py -0.0103 0.0025 -0.0219 0.0298 0.0378 0.1690 -0.0862 0.0152 0.1025 0.0088 94 N12 2py -0.1037 0.1490 -0.1710 0.2032 0.0481 0.5094 -0.1950 -0.0209 0.3211 0.2114 95 N12 2pz 0.0310 -0.0276 0.0245 -0.0108 0.0025 -0.0228 0.1541 -0.2632 -0.0370 -0.0659 96 N12 2pz 0.0645 -0.0826 0.0991 -0.0548 -0.0556 -0.0527 0.3895 -0.7000 -0.1125 -0.3207 97 N3 1s -0.0004 0.0012 0.0022 -0.0020 -0.0094 -0.0097 -0.0020 0.0120 -0.0260 0.0196 98 N3 2px -0.0083 0.0159 0.0111 0.0050 -0.0080 0.0869 0.0224 -0.1016 0.0069 0.0605 99 N3 2px 0.0083 0.0105 0.0800 0.0563 -0.0812 0.2359 -0.0344 -0.3008 0.0504 0.2208 100 N3 2pz -0.0052 0.0345 -0.0015 -0.0019 0.0309 0.0718 0.0327 -0.0932 0.0220 -0.0409 101 N3 2pz -0.0471 0.1268 0.0247 -0.0080 0.0099 0.1913 0.0519 -0.2216 0.0535 -0.1178 102 N45 1s -0.0056 -0.0131 -0.0021 0.0024 0.0766 0.0007 -0.0065 -0.0047 -0.0094 0.0141 103 N45 2px 0.2198 0.1312 0.0352 0.2238 -0.0767 -0.0250 0.0155 0.0217 -0.0244 -0.1276 104 N45 2px 0.7530 0.2454 0.0940 0.6353 -0.1981 -0.0551 0.1139 0.0327 -0.0949 -0.4739 105 N45 2py -0.1247 -0.1083 0.0971 0.0381 -0.1044 -0.0100 -0.0267 0.0043 -0.0230 -0.1157 106 N45 2py -0.4717 -0.2236 0.1969 0.0498 -0.1679 -0.0673 -0.0910 -0.1242 -0.0184 -0.2869 107 N45 2pz -0.0858 -0.0715 0.2532 0.1328 0.2215 -0.0403 0.0500 0.0437 0.0363 -0.0157 108 N45 2pz -0.1880 -0.2992 0.6268 0.4193 1.4600 -0.0463 0.5701 0.5024 0.1145 -0.3123 109 N6 1s 0.0012 0.0054 -0.0003 0.0137 0.0266 -0.0108 -0.0101 -0.0144 0.0009 0.0405 110 N6 2px -0.0214 -0.0347 -0.0454 0.1819 0.0377 -0.0315 0.0443 -0.0048 0.0074 0.0430 111 N6 2px -0.0411 -0.0708 -0.1056 0.6152 0.0001 -0.2082 0.0696 -0.0445 0.0882 0.3549 112 N6 2pz 0.1073 0.0569 0.1172 -0.0973 0.0806 0.0300 -0.0406 -0.0114 0.0455 0.1085 113 N6 2pz 0.3103 0.1263 0.2997 -0.3373 0.4909 0.0627 0.0142 0.0485 0.1830 0.4749 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0526 0.0743 0.0926 0.1056 0.1268 0.1567 0.1660 0.1971 0.2049 0.2186 1 FE1 1s -0.0271 -0.0017 0.0474 -0.0121 -0.0771 -0.0561 0.0221 0.0046 -0.0090 -0.0062 2 FE1 1s -0.0510 -0.0040 0.0924 -0.0133 -0.1585 -0.0831 0.0360 0.0142 -0.0059 -0.0103 3 FE1 1s -0.0959 -0.0059 0.1632 -0.0894 -0.2254 -0.3143 0.1095 -0.0062 -0.0795 -0.0292 4 FE1 1s 0.8184 0.4659 -1.3278 1.6964 -0.3042 3.3932 -1.1314 -0.0254 0.0304 0.1034 5 FE1 1s -1.8426 4.1382 -5.2500 6.1763 -3.6971 -7.4113 1.8038 5.5095 1.7715 -1.8867 6 FE1 1s -0.2277 0.4793 -0.5042 0.6835 -0.1793 -0.4904 0.1904 0.2925 0.2685 -0.0789 7 FE1 2px 0.0023 0.0040 0.0030 0.0019 -0.0001 -0.0046 -0.0123 -0.0094 0.0036 -0.0002 8 FE1 2px 0.0168 0.0291 0.0218 0.0139 -0.0009 -0.0335 -0.0893 -0.0686 0.0260 -0.0013 9 FE1 2px 0.0208 0.0261 0.0333 0.0197 0.0035 -0.0223 -0.0659 -0.0635 0.0322 -0.0155 10 FE1 2px -0.3059 -0.7025 -0.7025 -0.2589 -0.1327 0.2145 0.8395 0.9066 -0.6143 0.2091 11 FE1 2px -0.7388 0.6089 -0.8347 -0.4862 -0.2501 -0.2649 -0.9250 -0.0699 0.1275 -0.6627 12 FE1 2pz -0.0011 -0.0004 0.0026 -0.0028 0.0019 -0.0127 0.0059 0.0005 0.0026 -0.0002 13 FE1 2pz -0.0082 -0.0027 0.0187 -0.0207 0.0142 -0.0920 0.0426 0.0036 0.0189 -0.0017 14 FE1 2pz -0.0234 0.0156 -0.0007 0.0119 -0.0108 -0.0977 0.0410 0.0219 0.0521 -0.0059 15 FE1 2pz 0.2618 -0.5918 0.1321 -0.9525 1.5723 1.2343 -0.6454 -0.3665 -0.9525 0.2073 16 FE1 2pz 0.8673 -1.3986 1.4848 -1.8806 0.7486 1.6457 -0.4709 -1.3235 -0.7823 0.3674 17 FE1 3d0 -0.0052 0.0193 -0.0171 0.0363 -0.0669 0.0274 -0.0068 -0.0277 -0.0866 -0.0078 18 FE1 3d0 0.0061 0.0486 -0.0614 0.0710 -0.0459 0.0234 -0.0020 -0.0536 -0.1161 -0.0032 19 FE1 3d0 -0.3030 -0.1179 0.7492 -0.1065 -0.5294 -0.2990 0.3058 1.0684 3.2837 0.0301 20 FE1 3d1+ 0.0221 0.0059 0.0004 -0.0079 0.0013 -0.0239 -0.0491 -0.0184 0.0019 -0.0381 21 FE1 3d1+ 0.0229 0.0188 -0.0055 -0.0275 -0.0045 -0.0008 0.0212 0.0313 -0.0305 -0.0250 22 FE1 3d1+ -0.2524 -0.1827 0.0336 0.1259 0.0899 0.1341 0.1209 0.0345 0.0334 -0.2897 23 FE1 3d2+ 0.0099 0.0213 0.0012 -0.0014 -0.0006 0.0067 0.0263 0.0404 -0.0262 0.0081 24 FE1 3d2+ 0.0271 0.0164 0.0015 0.0088 -0.0015 -0.0213 -0.0145 0.0192 -0.0146 0.0564 25 FE1 3d2+ -0.5399 -0.2365 -0.0377 -0.0218 0.0656 0.1004 -0.2329 -0.3202 0.4351 -0.2701 26 FE1 4f0 -0.0010 0.0010 0.0002 0.0013 -0.0021 0.0003 0.0006 0.0012 0.0017 -0.0001 27 FE1 4f1+ -0.0020 0.0006 0.0006 0.0006 0.0012 0.0005 -0.0001 0.0000 -0.0005 -0.0025 28 FE1 4f2+ 0.0014 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0007 0.0014 -0.0004 0.0020 29 FE1 4f3+ -0.0001 -0.0004 0.0007 0.0004 -0.0020 0.0014 -0.0008 -0.0003 -0.0010 0.0000 30 FE2 1s -0.0043 0.0148 -0.0110 0.0315 -0.0121 0.0166 0.0000 -0.0168 -0.0038 0.0046 31 FE2 1s -0.0109 0.0301 -0.0236 0.0719 -0.0378 0.0479 -0.0082 -0.0355 -0.0196 0.0106 32 FE2 1s -0.0059 0.0513 -0.0346 0.0759 0.0195 -0.0085 0.0394 -0.0555 0.0411 0.0118 33 FE2 1s 0.0536 -0.1956 0.1637 0.0125 -1.4076 1.4800 -0.9686 0.0493 -1.9126 -0.1219 34 FE2 1s 1.0843 -4.2387 6.0806 -6.8532 3.5682 5.3625 -1.0422 -5.2352 -0.9652 1.8276 35 FE2 1s 0.3786 -0.4764 0.3497 -0.7059 0.5412 0.4200 -0.1056 -0.4811 -0.3569 0.1075 36 FE2 2px 0.0004 -0.0118 0.0036 0.0156 0.0016 -0.0010 0.0001 -0.0043 0.0000 -0.0047 37 FE2 2px 0.0028 -0.0875 0.0269 0.1153 0.0120 -0.0076 0.0008 -0.0322 0.0003 -0.0350 38 FE2 2px -0.0151 -0.0557 0.0181 0.0605 0.0137 -0.0038 -0.0081 -0.0130 -0.0016 -0.0463 39 FE2 2px 0.3913 1.3105 -0.0568 -1.2226 -0.1781 0.1307 0.0962 0.1728 0.0713 0.8339 40 FE2 2px 0.9432 0.0134 0.3651 0.3852 -0.0573 0.3322 0.9188 0.1468 -0.0307 0.1801 41 FE2 2pz -0.0010 0.0002 0.0006 0.0042 -0.0135 0.0078 -0.0054 0.0071 -0.0006 -0.0023 42 FE2 2pz -0.0076 0.0017 0.0046 0.0311 -0.1001 0.0580 -0.0398 0.0526 -0.0046 -0.0168 43 FE2 2pz -0.0074 0.0352 -0.0337 0.0686 -0.0692 0.0185 -0.0078 0.0210 0.0105 -0.0075 44 FE2 2pz 0.2457 -0.6079 0.5097 -1.1419 1.2768 0.4566 -0.1645 -1.0911 -1.4601 0.2742 45 FE2 2pz 0.5705 -1.3828 1.6349 -2.1831 1.3327 1.5567 -0.3608 -1.4571 -0.4761 0.4785 46 FE2 3d0 -0.0048 0.0215 -0.0093 0.0266 -0.0395 0.0010 0.0137 -0.0399 -0.0308 0.0005 47 FE2 3d0 0.0191 0.0228 -0.0176 0.0290 -0.0193 0.0529 -0.0040 -0.0378 -0.0359 0.0030 48 FE2 3d0 -0.0303 -1.0467 0.4483 -1.3625 1.3298 -0.2923 -0.6269 1.0968 -0.4123 -0.0825 49 FE2 3d1+ -0.0126 0.0124 -0.0231 -0.0339 -0.0143 0.0084 0.0035 -0.0452 0.0298 0.0166 50 FE2 3d1+ -0.0028 -0.0436 0.0248 0.0413 0.0043 0.0090 0.0040 -0.0438 0.0256 -0.0065 51 FE2 3d1+ 0.3572 0.2904 -0.0621 0.1302 0.0383 -0.3849 -0.3762 1.1854 -0.7211 0.6526 52 FE2 3d2+ 0.0028 0.0262 -0.0072 -0.0022 0.0057 -0.0271 -0.0429 0.0619 -0.0550 -0.0230 53 FE2 3d2+ 0.0178 0.0044 0.0155 0.0278 0.0164 -0.0296 -0.0458 0.0408 -0.0225 0.0325 54 FE2 3d2+ -0.0867 -0.4117 0.0958 -0.1739 -0.2247 0.7440 1.2703 -1.4224 1.1370 0.4388 55 FE2 4f0 0.0005 0.0004 -0.0005 0.0012 0.0003 -0.0002 0.0006 -0.0001 0.0014 0.0003 56 FE2 4f1+ 0.0001 -0.0001 0.0015 0.0015 0.0009 0.0002 0.0001 0.0001 -0.0006 -0.0037 57 FE2 4f2+ 0.0000 -0.0009 0.0012 0.0010 0.0005 0.0005 0.0000 -0.0011 0.0005 -0.0028 58 FE2 4f3+ 0.0003 0.0009 -0.0004 0.0021 -0.0022 0.0016 -0.0010 0.0005 -0.0011 -0.0003 59 H1 1s -0.0061 0.0053 0.0119 -0.0233 0.0942 -0.0097 0.0277 0.0343 0.0185 -0.1458 60 H1 1s 0.0398 0.0313 -0.0169 -0.2325 0.8838 -0.1102 0.5296 0.1933 0.1920 -2.0256 61 H23 1s 0.0496 -0.0286 -0.0392 -0.0398 0.1252 -0.0561 0.0004 -0.0021 0.0942 0.1626 62 H23 1s 0.3567 -0.1048 -0.3834 -0.2267 1.1286 -0.8479 -0.0011 -0.1886 0.6749 2.1079 63 O1 1s 0.0091 0.0039 -0.0244 -0.0362 0.0852 -0.0120 0.0508 0.0154 -0.0193 -0.0151 64 O1 1s 0.0224 -0.1004 0.2105 0.4242 -0.4852 0.1643 -0.5448 -0.1944 0.0108 0.1170 65 O1 2px 0.0367 0.0144 -0.0599 -0.0392 0.0108 -0.0218 -0.0180 0.0042 -0.0274 0.2144 66 O1 2px 0.0634 -0.0069 -0.1005 -0.1314 -0.0629 -0.0840 -0.0544 0.1213 -0.0246 0.6952 67 O1 2px -0.0955 -0.3212 0.5384 0.4215 -0.7957 0.3800 -0.8945 0.2580 -0.2513 1.5847 68 O1 2pz -0.0658 0.0109 -0.0651 -0.0711 -0.0539 -0.0898 -0.0274 -0.0120 0.0420 0.0076 69 O1 2pz -0.1154 0.0337 -0.2253 -0.1200 -0.0983 -0.2030 -0.0728 -0.0049 0.1271 0.0363 70 O1 2pz 1.1812 0.7875 2.8415 -0.7920 0.0953 1.5750 1.0418 -1.5253 0.9220 0.9665 71 O1 3d0 -0.0001 -0.0007 -0.0023 -0.0013 -0.0102 0.0122 0.0022 -0.0050 0.0020 0.0060 72 O1 3d1+ 0.0020 0.0065 0.0124 -0.0061 -0.0025 -0.0047 -0.0003 -0.0028 -0.0007 0.0009 73 O1 3d2+ 0.0009 -0.0006 0.0013 -0.0028 0.0077 0.0047 -0.0010 0.0016 0.0066 -0.0155 74 O23 1s 0.0430 0.0043 -0.0630 0.0036 0.1414 -0.0629 0.0005 -0.0863 0.0000 0.0264 75 O23 1s -0.1794 0.0567 0.1324 -0.1050 -0.9587 0.8020 0.0301 0.5076 -0.1385 -0.1931 76 O23 2px 0.0470 0.0114 -0.0572 -0.0055 -0.1197 0.0329 -0.0019 -0.1376 0.1193 0.0342 77 O23 2px 0.1346 0.0471 -0.2157 -0.0476 -0.2079 0.1185 0.0683 -0.3430 0.2265 0.1371 78 O23 2px -1.1501 -1.1041 0.8818 0.6857 1.4653 -0.5715 0.4167 -1.5522 0.8145 1.2162 79 O23 2py -0.0003 0.0171 0.0188 0.0120 -0.0769 -0.0314 -0.0308 0.1537 -0.0379 0.2155 80 O23 2py 0.0849 0.1049 -0.1037 0.0726 -0.0720 -0.1021 -0.0924 0.3047 -0.2496 0.7106 81 O23 2py 0.6640 0.6594 -0.7239 -0.4540 1.2912 -1.6274 0.1538 0.0930 -0.5388 1.2814 82 O23 2pz 0.0600 -0.0026 0.1042 0.0659 -0.0307 -0.1071 0.1268 0.0596 0.0421 -0.0325 83 O23 2pz 0.1597 0.0620 0.1413 0.2116 0.0106 -0.2065 0.2723 0.1621 0.1622 -0.0921 84 O23 2pz -1.7905 -2.1152 1.0514 -1.9549 -0.4183 1.3178 -1.1518 -1.4128 0.3489 0.1315 85 O23 3d2- 0.0061 -0.0028 -0.0032 -0.0121 0.0100 0.0043 -0.0014 0.0194 0.0049 0.0168 86 O23 3d1- 0.0077 0.0119 -0.0050 0.0045 0.0095 0.0061 -0.0121 0.0033 0.0029 -0.0011 87 O23 3d0 0.0000 0.0022 0.0019 0.0103 -0.0145 0.0124 -0.0139 0.0048 -0.0145 -0.0081 88 O23 3d1+ 0.0075 -0.0009 -0.0016 0.0075 0.0044 0.0099 0.0101 -0.0012 0.0066 0.0016 89 O23 3d2+ 0.0008 0.0096 -0.0061 -0.0066 -0.0091 -0.0013 0.0081 0.0136 -0.0157 -0.0066 90 N12 1s 0.0029 -0.0090 0.0447 -0.0289 -0.0322 -0.0482 -0.0302 -0.0396 0.0012 -0.0019 91 N12 2px 0.1329 -0.2108 -0.1181 0.0501 0.0099 -0.0239 -0.0920 0.0146 0.0119 -0.0494 92 N12 2px 0.5201 -0.9065 -0.4978 0.1191 0.0806 0.0718 -0.4068 0.3972 0.1488 -0.1664 93 N12 2py 0.1039 0.0654 -0.0559 0.0017 0.0475 0.0984 -0.0093 0.0216 0.0946 0.0308 94 N12 2py 0.2449 0.0718 -0.1246 -0.1215 0.3191 1.0119 0.1968 0.5585 0.8797 0.0430 95 N12 2pz -0.1311 0.0485 0.0277 0.0479 0.1114 0.0633 0.0182 -0.1060 -0.1185 0.0847 96 N12 2pz -0.3923 0.1546 -0.0163 0.1013 0.6868 0.8463 0.2484 -0.6411 -1.6816 0.4144 97 N3 1s -0.0018 -0.0189 0.0232 -0.0110 -0.0122 0.0024 0.0562 0.0182 -0.0168 0.0054 98 N3 2px 0.1615 -0.0903 0.0053 -0.0559 -0.0588 -0.0694 -0.0008 -0.0282 -0.0473 -0.0133 99 N3 2px 0.4831 -0.3951 -0.1255 -0.2224 -0.3529 -0.4414 0.4163 -0.0177 -0.7280 -0.1592 100 N3 2pz 0.0691 0.0061 -0.0769 -0.0276 0.0118 0.0209 -0.0401 -0.0552 -0.0824 -0.0622 101 N3 2pz 0.2307 0.0169 -0.2773 -0.0889 0.1593 0.1468 -0.5938 -0.5788 -0.5301 -0.1648 102 N45 1s 0.0138 -0.0011 -0.0211 0.0647 0.0088 -0.0231 0.0363 -0.0077 -0.0065 0.0221 103 N45 2px 0.0934 0.0404 0.1360 0.0087 0.0381 -0.0065 -0.0702 0.0980 -0.0405 -0.0379 104 N45 2px 0.4246 0.3595 0.6198 0.1348 0.2057 -0.2644 -0.7762 1.1524 -0.5181 -0.3063 105 N45 2py -0.0144 -0.0736 -0.0108 -0.1510 -0.0286 0.0479 -0.0107 0.0342 0.0257 0.0226 106 N45 2py -0.2630 -0.3009 -0.1412 -0.9318 -0.3497 0.4610 0.0860 -0.0348 0.6418 -0.0400 107 N45 2pz 0.0431 -0.0221 0.0618 -0.0202 0.0107 0.0622 0.0062 0.0002 0.0476 -0.0471 108 N45 2pz 0.1770 -0.7779 0.6600 -0.5326 0.5768 0.2972 0.0363 0.0253 0.1664 -0.0804 109 N6 1s -0.0151 0.0370 -0.0263 -0.0192 0.0046 -0.0166 -0.0133 -0.0072 -0.0042 -0.0213 110 N6 2px 0.0272 0.0658 -0.0328 0.0171 -0.0096 -0.0090 0.0303 -0.0386 0.0207 0.0284 111 N6 2px 0.1182 0.5002 -0.1986 -0.2009 -0.0204 0.0289 0.2737 -0.5599 0.0745 -0.0406 112 N6 2pz -0.0844 -0.0394 0.0176 -0.0378 0.0252 -0.0033 -0.0610 0.0440 0.0050 0.0726 113 N6 2pz -0.3478 -0.1323 0.1103 -0.6592 0.3504 -0.1359 -0.5387 0.5005 -0.2461 0.1544 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2651 0.2798 0.2905 0.3557 0.3687 0.3920 0.6519 0.7051 0.7729 0.7978 1 FE1 1s 0.0019 0.0019 0.0168 -0.0089 0.0001 0.1007 0.0374 -0.0036 0.0086 0.0096 2 FE1 1s 0.0027 -0.0025 0.0383 -0.0148 0.0007 0.1778 0.1117 -0.0098 0.0282 0.0141 3 FE1 1s 0.0111 0.0337 0.0372 -0.0455 0.0004 0.4702 -0.0093 -0.0037 -0.0171 0.0636 4 FE1 1s -0.1524 -0.3681 0.4023 0.3094 0.3093 -3.3411 0.4022 0.0118 0.8507 -0.2021 5 FE1 1s 0.4916 3.6677 0.3427 1.9685 -12.5612 0.3313 2.3542 -0.2960 -4.1601 0.2331 6 FE1 1s -0.0306 0.1819 -0.3540 0.1734 -0.7349 -0.0884 -0.0451 -0.0364 0.0357 0.0653 7 FE1 2px -0.0014 0.0006 0.0002 -0.0175 -0.0048 -0.0007 0.0023 0.0030 0.0054 -0.0125 8 FE1 2px -0.0097 0.0041 0.0017 -0.1282 -0.0354 -0.0048 0.0168 0.0225 0.0403 -0.0935 9 FE1 2px -0.0382 -0.0008 0.0046 -0.1469 -0.0335 -0.0103 -0.0078 -0.0131 -0.0219 0.0627 10 FE1 2px 1.3689 -0.4085 -0.1499 2.2721 0.5204 0.1762 0.0709 0.3736 0.0850 -0.2835 11 FE1 2px -0.3106 0.3113 -0.0385 1.0042 0.6244 -0.0295 -0.1248 -0.3044 -0.1647 0.4006 12 FE1 2pz 0.0006 0.0012 -0.0049 0.0017 -0.0071 -0.0141 0.0117 -0.0010 0.0140 -0.0003 13 FE1 2pz 0.0041 0.0087 -0.0358 0.0121 -0.0523 -0.1031 0.0870 -0.0073 0.1044 -0.0019 14 FE1 2pz 0.0038 0.0075 -0.0456 0.0213 -0.0341 -0.1663 -0.0668 0.0080 -0.0849 -0.0320 15 FE1 2pz 0.0238 0.0043 1.4151 -0.4049 0.4129 3.4142 0.5952 -0.0909 -0.3366 0.3451 16 FE1 2pz -0.0228 -0.7031 0.2828 -0.5178 2.7240 0.0555 -0.5789 0.1136 0.5511 -0.0421 17 FE1 3d0 -0.0053 0.0281 -0.0513 0.0237 -0.0844 -0.0162 -0.1343 0.0144 -0.2525 -0.1164 18 FE1 3d0 -0.0133 0.0228 -0.0954 0.0031 -0.0186 0.0170 0.1825 -0.0183 0.3410 0.1678 19 FE1 3d0 0.0994 -1.0631 -0.3165 -0.3614 2.6012 -1.8270 -1.3428 0.2225 0.6655 -0.6598 20 FE1 3d1+ -0.0828 -0.0302 0.0054 0.0035 -0.0072 -0.0021 -0.0108 -0.0161 -0.0366 0.1685 21 FE1 3d1+ -0.0791 -0.0572 0.0013 0.0422 0.0162 0.0065 0.0543 0.0652 0.1501 -0.4772 22 FE1 3d1+ 0.9443 1.8318 -0.0418 -2.2807 0.1142 -0.1977 -0.1270 -0.4640 -0.2582 0.7178 23 FE1 3d2+ -0.0249 -0.0955 -0.0037 -0.0033 -0.0072 -0.0077 0.0007 0.0466 0.0125 -0.0013 24 FE1 3d2+ -0.0443 -0.1273 0.0035 -0.0033 -0.0419 0.0046 -0.0249 -0.0915 -0.0830 0.1186 25 FE1 3d2+ 1.0983 2.8571 0.0045 0.7963 0.7714 0.0871 0.0387 -0.3031 0.1366 -0.0023 26 FE1 4f0 0.0000 -0.0005 -0.0022 -0.0007 0.0015 0.0027 -0.0034 0.0004 -0.0036 -0.0018 27 FE1 4f1+ -0.0003 0.0009 -0.0002 -0.0032 0.0005 -0.0005 -0.0005 0.0009 -0.0001 0.0023 28 FE1 4f2+ 0.0002 0.0010 0.0001 0.0046 0.0010 0.0006 0.0003 0.0005 0.0004 -0.0001 29 FE1 4f3+ -0.0005 -0.0010 0.0009 -0.0004 0.0010 0.0038 0.0004 -0.0001 0.0010 0.0006 30 FE2 1s -0.0077 -0.0006 -0.0878 -0.0024 0.0260 -0.0107 0.0087 0.0017 0.0001 -0.0044 31 FE2 1s -0.0166 0.0021 -0.1857 -0.0071 0.0653 -0.0233 0.0658 0.0035 -0.0468 -0.0158 32 FE2 1s -0.0244 -0.0169 -0.2989 -0.0009 0.0518 -0.0388 -0.1796 0.0080 0.2074 0.0070 33 FE2 1s 0.0441 0.4527 2.2935 0.2409 -1.4209 0.3273 1.9026 -0.1863 -1.0822 0.3749 34 FE2 1s -0.3144 -3.6279 -0.2199 -2.0953 12.6665 -0.3249 -2.7960 0.3485 4.2439 -0.3301 35 FE2 1s -0.0005 -0.2003 0.0957 -0.1784 0.8459 0.2992 -0.1740 0.0435 -0.0159 -0.0512 36 FE2 2px 0.0139 -0.0059 -0.0012 0.0114 0.0022 0.0014 -0.0004 -0.0182 0.0012 -0.0021 37 FE2 2px 0.1033 -0.0440 -0.0093 0.0848 0.0161 0.0102 -0.0028 -0.1383 0.0089 -0.0160 38 FE2 2px 0.0529 -0.0132 -0.0032 0.0533 0.0091 0.0042 0.0033 0.0951 -0.0043 0.0101 39 FE2 2px -0.7397 0.0536 0.0683 -1.8011 -0.4971 -0.1483 -0.0628 -0.4615 -0.0989 0.2137 40 FE2 2px -1.0942 0.3986 0.0895 -0.6040 -0.0053 -0.0745 0.0452 0.6068 0.0331 -0.2164 41 FE2 2pz -0.0011 0.0035 -0.0119 0.0030 -0.0175 0.0043 -0.0226 0.0007 0.0063 -0.0023 42 FE2 2pz -0.0080 0.0260 -0.0881 0.0221 -0.1307 0.0322 -0.1712 0.0057 0.0478 -0.0177 43 FE2 2pz -0.0119 0.0084 -0.1366 0.0074 -0.0141 -0.0336 0.0911 -0.0040 0.0052 0.0177 44 FE2 2pz 0.1518 -0.0966 2.8956 -0.2874 0.8758 1.3032 0.3909 -0.0602 -0.0665 0.2670 45 FE2 2pz -0.0828 -0.9352 -0.0179 -0.5640 3.3258 0.2266 -0.2320 0.0753 0.2944 -0.1333 46 FE2 3d0 -0.0016 -0.0207 0.0750 -0.0172 0.1113 0.0873 -0.1154 0.0243 -0.3228 -0.1287 47 FE2 3d0 -0.0104 -0.0038 -0.0823 0.0062 -0.0546 -0.0061 0.2322 -0.0499 0.7263 0.2946 48 FE2 3d0 0.2894 0.9414 1.7825 0.2098 -2.8259 0.9228 0.5777 -0.0877 -2.2406 -0.1567 49 FE2 3d1+ 0.0223 -0.0469 0.0013 -0.0140 -0.0384 0.0051 -0.0050 -0.2044 -0.0130 -0.1835 50 FE2 3d1+ 0.0366 -0.0111 -0.0005 0.0411 -0.0114 0.0060 0.0232 0.6702 0.0069 0.4453 51 FE2 3d1+ -0.5744 1.5457 -0.0297 -1.6875 0.6340 -0.2580 -0.1029 -1.0692 -0.0299 -0.3245 52 FE2 3d2+ 0.0406 -0.0048 -0.0118 -0.0172 0.0665 -0.0141 -0.0142 -0.0518 0.0352 0.2555 53 FE2 3d2+ 0.0330 0.0191 0.0020 0.0116 -0.0617 0.0155 0.0327 0.2532 -0.0905 -0.5603 54 FE2 3d2+ -1.4890 -0.4362 0.2298 0.1592 -0.8310 0.1233 0.0267 -0.1145 0.1404 0.4239 55 FE2 4f0 -0.0004 -0.0004 -0.0008 0.0000 0.0016 -0.0051 0.0002 -0.0002 0.0052 0.0006 56 FE2 4f1+ 0.0005 -0.0016 0.0001 0.0023 0.0009 0.0000 0.0000 0.0021 0.0000 0.0009 57 FE2 4f2+ 0.0027 -0.0009 -0.0004 0.0012 -0.0001 0.0001 0.0000 0.0018 0.0001 -0.0008 58 FE2 4f3+ 0.0000 0.0005 -0.0021 0.0001 -0.0006 0.0002 0.0006 -0.0002 -0.0002 0.0000 59 H1 1s -0.0735 -0.0033 -0.0447 -0.0213 0.0322 -0.0085 0.0645 0.0790 0.0743 0.1402 60 H1 1s -1.2645 0.3244 -1.0227 -0.0489 0.3944 0.9764 -0.3271 -0.0654 -0.1013 -0.2570 61 H23 1s 0.0753 -0.0105 -0.0947 0.0011 -0.0173 0.0188 0.1459 -0.1003 0.2271 -0.0692 62 H23 1s 1.0557 -0.4161 -2.2696 -0.3037 0.1651 2.0788 -0.6766 0.1468 -0.2333 0.1023 63 O1 1s -0.0595 0.0270 0.0019 0.0453 0.0239 -0.0372 -0.0210 0.0133 -0.0137 0.0067 64 O1 1s 0.7619 -0.5389 0.1347 -0.6271 -0.2360 0.0305 -0.0148 0.1787 0.0161 0.1849 65 O1 2px 0.0934 -0.0435 0.1424 0.0099 -0.0077 -0.1964 0.0673 0.0530 0.0170 0.0737 66 O1 2px 0.2543 -0.0933 0.4373 0.1801 -0.0631 -0.5335 -0.0050 0.0539 -0.1037 0.0401 67 O1 2px 2.0365 -1.2046 1.0266 -0.5633 -0.8242 -0.9384 0.2807 0.0738 -0.1498 -0.0399 68 O1 2pz -0.0938 -0.0086 0.1133 -0.1491 -0.0078 0.0779 0.0378 0.0472 0.0087 -0.0439 69 O1 2pz -0.2701 -0.0154 0.2595 -0.4949 0.0222 0.1625 0.0510 0.0247 -0.0458 0.0234 70 O1 2pz -1.3358 -2.1994 -0.6573 -0.7290 2.2580 -0.7537 -0.9167 0.5550 1.7100 -0.2987 71 O1 3d0 0.0017 0.0097 0.0048 0.0038 -0.0018 0.0096 -0.0198 0.0003 -0.0362 -0.0276 72 O1 3d1+ -0.0009 0.0030 0.0100 -0.0071 0.0055 0.0113 0.0121 0.0246 0.0001 -0.0018 73 O1 3d2+ 0.0010 -0.0030 0.0024 -0.0093 0.0013 -0.0104 0.0193 0.0201 0.0252 0.0386 74 O23 1s 0.0613 -0.0298 -0.0146 -0.0360 0.0094 -0.0799 -0.0419 -0.0046 -0.0144 -0.0238 75 O23 1s -0.7566 0.5180 0.4498 0.5955 0.2708 0.1374 0.0070 -0.1779 0.2362 -0.0810 76 O23 2px 0.1185 0.0605 -0.1559 -0.0492 -0.0265 0.2041 -0.0525 -0.0674 0.0113 -0.2436 77 O23 2px 0.2334 0.2558 -0.4581 -0.0710 0.0151 0.5703 -0.0123 0.1305 -0.0054 0.3645 78 O23 2px 1.5906 0.0718 -1.1124 -0.3746 -0.6338 1.1652 -0.2129 -0.2441 0.3272 0.1437 79 O23 2py -0.0064 -0.0726 -0.2640 -0.0103 0.0086 0.3315 -0.1451 0.1160 -0.0811 0.1947 80 O23 2py -0.0021 -0.2312 -0.8057 0.0735 0.0779 0.9679 -0.0045 -0.0245 0.1110 -0.0317 81 O23 2py 1.1706 -1.5181 -2.2259 -0.7694 0.2984 1.6174 -0.4806 0.2602 0.0983 0.0516 82 O23 2pz 0.1176 -0.0216 0.2116 0.1195 0.0562 0.1964 0.0694 -0.0515 -0.0123 0.0523 83 O23 2pz 0.3405 -0.0656 0.4783 0.3840 0.2380 0.4491 0.0984 -0.0233 -0.1127 0.0492 84 O23 2pz 0.8904 -0.9033 -1.8457 -0.5460 7.5571 -1.6697 -2.0248 -0.2406 3.2250 -0.1470 85 O23 3d2- -0.0084 0.0002 0.0047 0.0149 0.0099 -0.0151 0.0336 -0.0132 0.0595 0.0246 86 O23 3d1- -0.0003 0.0166 -0.0155 -0.0074 -0.0137 -0.0211 -0.0140 0.0379 0.0127 -0.0148 87 O23 3d0 -0.0037 -0.0100 0.0065 -0.0039 0.0084 0.0132 -0.0422 0.0072 -0.0639 -0.0081 88 O23 3d1+ -0.0046 -0.0129 -0.0074 0.0131 -0.0213 -0.0086 -0.0109 -0.0112 -0.0099 -0.0120 89 O23 3d2+ -0.0164 0.0025 -0.0035 0.0112 0.0136 0.0060 -0.0229 0.0298 -0.0336 0.0606 90 N12 1s -0.0182 0.0109 -0.0046 0.0492 0.0113 -0.0152 0.0569 0.0129 0.0622 -0.0658 91 N12 2px -0.0468 -0.0952 -0.0117 0.0437 0.0478 -0.0740 -0.2281 0.0117 -0.1574 0.0327 92 N12 2px -0.5138 -1.6292 0.1476 -0.2249 0.1899 0.0955 0.1854 0.2553 0.4178 -0.5606 93 N12 2py 0.0249 0.0636 -0.0184 0.0363 0.0980 -0.1457 -0.4589 -0.0649 -0.3902 0.3518 94 N12 2py 0.8593 0.8205 0.2472 -0.1797 1.0368 0.1585 0.2087 0.0587 0.5884 -0.4517 95 N12 2pz -0.0634 -0.0140 -0.0269 0.0863 0.0011 -0.0761 -0.2408 -0.0764 -0.2170 0.2544 96 N12 2pz -0.2151 -0.3907 -0.1356 0.4927 -0.6635 0.4865 0.8114 0.1026 0.4962 -0.3142 97 N3 1s 0.0173 -0.0150 -0.0046 -0.0463 -0.0114 -0.0162 0.0089 -0.0200 -0.0137 0.0621 98 N3 2px 0.0051 0.0426 0.0105 0.0227 -0.0440 0.0685 0.1404 -0.0677 0.0098 0.1929 99 N3 2px 0.4439 0.5119 -0.1967 0.0781 -0.3369 -0.0180 0.1097 0.1141 -0.0064 -0.3495 100 N3 2pz 0.0447 0.0250 -0.0345 -0.0830 0.0552 -0.0725 -0.1158 0.1432 0.0564 -0.3524 101 N3 2pz -0.0209 0.7160 -0.0426 -0.2458 -0.1583 0.2303 0.3503 -0.3307 -0.0500 0.7156 102 N45 1s -0.0354 0.0295 0.0256 -0.0239 0.0159 -0.0075 0.0760 -0.0892 -0.0532 -0.0036 103 N45 2px 0.0092 0.0432 0.0793 -0.0386 -0.1321 0.0467 -0.3101 0.0110 0.1721 -0.0530 104 N45 2px 0.5816 0.3671 -0.2209 -0.2444 -0.2499 -0.1190 0.3839 -0.7263 -0.5805 -0.1817 105 N45 2py -0.0349 0.0357 0.1513 0.0419 -0.2611 0.1033 -0.5232 0.4900 0.3195 0.0664 106 N45 2py -0.2430 -0.2626 -0.1512 0.3000 -1.4335 0.0088 0.7369 -0.5521 -0.9599 0.0863 107 N45 2pz 0.0421 -0.0648 -0.0989 -0.0066 0.0241 -0.0358 0.2844 -0.3170 -0.2599 0.0054 108 N45 2pz -0.0241 0.0017 0.5749 0.3563 -0.9681 0.2533 -0.6242 0.6699 0.1038 -0.0189 109 N6 1s 0.0380 -0.0251 0.0093 0.0221 -0.0035 0.0013 0.0437 0.0835 -0.0334 0.0067 110 N6 2px -0.0500 -0.0088 -0.0785 -0.0246 0.0821 -0.0485 0.3403 0.4036 -0.2238 0.0531 111 N6 2px 0.0228 -0.5482 0.1277 -0.0721 0.3800 0.0503 -0.4616 -0.7508 0.5902 0.0601 112 N6 2pz -0.0414 0.0722 -0.0421 -0.0222 0.0377 -0.0215 0.1566 0.2972 -0.1311 -0.0341 113 N6 2pz 0.1804 0.3903 0.2469 -0.3106 -0.2280 0.0404 -0.3872 -0.6623 0.0647 -0.0640 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8353 0.8861 0.9952 1.0732 1.1577 1.1830 1.2052 1.2119 1.2490 1.2668 1 FE1 1s -0.0068 -0.0013 0.0017 -0.0018 0.0151 -0.0044 0.0004 -0.0372 -0.0012 0.0127 2 FE1 1s 0.0394 0.0361 0.0099 -0.0063 0.0428 -0.0077 0.0034 -0.0911 -0.0045 0.0284 3 FE1 1s -0.2657 -0.1799 -0.0207 0.0037 0.0267 -0.0203 -0.0099 -0.1022 0.0019 0.0478 4 FE1 1s 1.2612 1.1156 0.1141 -0.0007 -0.9283 -0.0426 0.0499 0.9895 0.1111 -0.1935 5 FE1 1s -2.1292 -3.2768 -0.2754 -0.0186 -2.2860 -0.5177 -0.3498 1.3367 0.3075 -0.8035 6 FE1 1s 0.1019 0.1034 -0.0050 -0.0012 0.1443 -0.1359 0.0338 -0.1941 -0.0081 -0.0503 7 FE1 2px 0.0060 -0.0136 -0.0003 0.0023 0.0003 0.0002 0.0052 -0.0012 0.0004 -0.0048 8 FE1 2px 0.0450 -0.1017 -0.0023 0.0174 0.0022 0.0019 0.0396 -0.0089 0.0032 -0.0364 9 FE1 2px -0.0128 0.0508 -0.0008 -0.0075 0.0046 -0.0152 -0.0235 0.0100 0.0103 0.0328 10 FE1 2px -0.1276 0.0911 0.2308 0.1213 -0.1508 0.4434 -0.2170 -0.1814 -0.0637 0.0439 11 FE1 2px -0.2147 0.4658 -0.1330 0.0858 0.0640 -0.2493 0.2398 0.1781 -0.1369 -0.1597 12 FE1 2pz 0.0138 0.0129 0.0018 -0.0004 0.0008 0.0043 0.0010 0.0032 -0.0029 -0.0025 13 FE1 2pz 0.1030 0.0969 0.0136 -0.0031 0.0061 0.0329 0.0072 0.0242 -0.0218 -0.0187 14 FE1 2pz 0.0302 -0.0115 -0.0046 0.0023 -0.0154 -0.0072 -0.0037 0.0450 0.0149 -0.0110 15 FE1 2pz -1.0167 -0.6969 -0.0772 -0.0102 0.7112 -0.1834 -0.0082 -1.2914 -0.0363 0.4115 16 FE1 2pz -0.3530 -0.0617 0.0076 0.0142 0.2169 0.2404 -0.0218 -0.1450 -0.1238 0.1048 17 FE1 3d0 0.2612 0.0814 0.0040 -0.0051 0.0496 -0.0749 0.0011 -0.3406 -0.0162 0.1009 18 FE1 3d0 -0.4056 -0.1374 -0.0064 0.0112 -0.2134 0.1486 -0.0041 0.8241 0.0439 -0.2478 19 FE1 3d0 1.5210 1.0332 0.1217 -0.0025 0.6081 0.4661 0.0234 -0.3692 -0.2995 0.0642 20 FE1 3d1+ 0.0184 -0.0040 0.2888 -0.1496 -0.0862 0.2323 -0.0445 -0.0589 -0.1542 -0.0284 21 FE1 3d1+ 0.0274 -0.1216 -0.5951 0.2790 0.2125 -0.5596 0.0672 0.1404 0.3680 0.1209 22 FE1 3d1+ -0.1065 0.5483 0.7189 -0.4458 0.0617 -0.0760 0.3293 0.1029 0.0801 0.4093 23 FE1 3d2+ 0.0398 -0.0934 0.3706 -0.2842 0.0893 -0.2076 0.0516 0.0629 0.1341 0.1344 24 FE1 3d2+ -0.1222 0.2694 -0.7711 0.6420 -0.2097 0.4789 -0.0987 -0.1374 -0.3357 -0.3872 25 FE1 3d2+ 0.2235 -0.1967 1.0622 -0.8468 0.1253 -0.1675 0.1895 0.0552 0.3520 0.9117 26 FE1 4f0 0.0039 0.0021 0.0002 0.0001 -0.0027 0.0009 0.0002 0.0062 0.0000 -0.0018 27 FE1 4f1+ 0.0007 -0.0006 0.0014 0.0016 0.0006 -0.0014 0.0004 0.0002 0.0006 0.0007 28 FE1 4f2+ 0.0006 -0.0014 0.0020 0.0005 -0.0012 0.0031 0.0013 -0.0009 -0.0028 -0.0025 29 FE1 4f3+ -0.0010 -0.0001 -0.0002 0.0001 0.0002 -0.0012 0.0002 -0.0028 0.0003 0.0017 30 FE2 1s 0.0153 0.0156 0.0030 0.0004 -0.0045 0.0146 0.0020 0.0517 0.0001 -0.0139 31 FE2 1s 0.0376 0.0314 0.0078 0.0012 -0.0131 0.0429 0.0053 0.1541 0.0052 -0.0326 32 FE2 1s 0.0488 0.0779 0.0075 0.0006 0.0019 0.0163 0.0051 0.0372 -0.0243 -0.0535 33 FE2 1s -1.0840 -0.8745 -0.1121 -0.0056 -0.7330 -0.6626 -0.0410 -0.5804 0.2869 0.3851 34 FE2 1s 2.0765 3.1278 0.2947 0.0135 1.8639 0.3832 0.3269 -1.6635 -0.4539 0.7282 35 FE2 1s -0.0980 -0.0672 -0.0002 0.0041 0.0835 0.2074 -0.0267 0.2659 0.0419 0.0850 36 FE2 2px 0.0024 -0.0062 0.0071 0.0034 -0.0013 0.0032 0.0058 -0.0006 -0.0030 -0.0066 37 FE2 2px 0.0186 -0.0474 0.0545 0.0264 -0.0099 0.0248 0.0451 -0.0049 -0.0228 -0.0509 38 FE2 2px -0.0148 0.0359 -0.0322 -0.0405 0.0065 -0.0144 -0.0366 0.0011 0.0243 0.0380 39 FE2 2px 0.0706 -0.0333 -0.0774 0.3465 -0.0457 0.1256 -0.0877 -0.0770 0.1549 0.1062 40 FE2 2px -0.1482 0.1688 -0.2457 -0.2440 0.0504 -0.1928 -0.1741 0.1279 -0.4464 -0.0504 41 FE2 2pz 0.0083 0.0044 0.0003 0.0000 -0.0036 -0.0004 -0.0003 0.0021 0.0003 -0.0006 42 FE2 2pz 0.0633 0.0337 0.0022 -0.0002 -0.0282 -0.0030 -0.0024 0.0159 0.0026 -0.0044 43 FE2 2pz -0.0445 -0.0135 -0.0001 0.0011 -0.0031 0.0168 0.0036 0.0655 -0.0040 -0.0300 44 FE2 2pz -0.6767 -0.3787 -0.0459 -0.0087 0.0797 -0.5191 0.0051 -1.3954 0.0629 0.5598 45 FE2 2pz 0.3688 0.5143 0.0411 0.0027 0.3974 0.2445 0.0339 0.0700 0.1077 0.3835 46 FE2 3d0 0.2164 0.0584 0.0088 0.0008 -0.1517 0.0128 0.0008 0.1897 -0.0026 -0.0764 47 FE2 3d0 -0.4967 -0.1243 -0.0208 -0.0028 0.3761 -0.0810 0.0008 -0.6188 0.0046 0.2448 48 FE2 3d0 -0.4208 -1.0787 -0.1022 -0.0112 -0.3669 -0.2716 -0.0784 -0.2614 -0.0555 -0.3118 49 FE2 3d1+ -0.1419 0.1587 -0.1434 -0.3779 -0.0326 0.0923 0.0031 -0.0374 0.0285 0.0585 50 FE2 3d1+ 0.2930 -0.3260 0.2954 0.9010 0.0716 -0.2155 -0.0334 0.0948 -0.1070 -0.1620 51 FE2 3d1+ -0.3665 0.6468 0.1554 -0.3552 -0.0121 0.1288 0.5936 -0.0294 0.2514 0.4493 52 FE2 3d2+ 0.2442 -0.2459 -0.2470 -0.1977 -0.0073 0.0064 -0.0908 -0.0133 0.0200 0.0065 53 FE2 3d2+ -0.5977 0.6511 0.5683 0.4639 0.0197 -0.0224 0.2285 0.0454 -0.0899 -0.0298 54 FE2 3d2+ 0.8162 -1.2937 -0.4802 -0.1293 -0.0227 -0.0440 -0.8624 -0.0696 -0.0978 -0.1202 55 FE2 4f0 -0.0005 0.0013 0.0004 0.0005 -0.0024 0.0017 0.0005 0.0080 0.0002 -0.0027 56 FE2 4f1+ -0.0003 0.0008 0.0014 -0.0031 -0.0003 0.0006 0.0014 0.0000 -0.0026 0.0019 57 FE2 4f2+ -0.0007 0.0014 -0.0012 -0.0017 0.0009 -0.0025 -0.0026 0.0008 -0.0008 0.0011 58 FE2 4f3+ -0.0004 0.0000 0.0001 -0.0001 -0.0014 0.0008 0.0004 0.0040 0.0009 -0.0010 59 H1 1s -0.0385 0.1570 0.1163 0.1666 -0.7893 0.2227 -0.3497 -0.3394 0.4656 0.5125 60 H1 1s -0.0731 0.0174 -0.4390 -0.4596 1.5937 -0.7271 0.7665 0.7210 -0.9420 -1.1258 61 H23 1s 0.0126 -0.0758 -0.0734 -0.1740 -1.1342 -1.0084 0.3535 0.1599 -0.3278 -0.3445 62 H23 1s 0.1192 -0.1395 0.3891 0.4699 2.0055 2.2738 -0.7562 -0.6057 0.4888 0.7035 63 O1 1s -0.0001 0.0136 0.0511 0.1128 -0.0262 0.0695 -0.0214 -0.0359 0.0004 0.0211 64 O1 1s -0.1648 0.0817 0.0130 0.0623 -0.1910 -0.0206 -0.0615 -0.1078 0.2173 0.1175 65 O1 2px 0.0115 -0.0054 0.0777 0.0479 0.2628 -0.0365 0.0532 0.1269 -0.2067 -0.1360 66 O1 2px 0.0612 0.0511 0.1102 0.2492 -0.3238 0.2934 -0.0546 -0.1679 0.0253 0.0065 67 O1 2px 0.1230 -0.0700 0.3610 0.5595 -0.9852 0.6633 -0.4558 -0.6066 0.6602 0.6206 68 O1 2pz 0.0050 -0.0052 0.1216 0.0885 -0.0039 -0.0431 0.0593 0.1115 0.0376 -0.1111 69 O1 2pz -0.1318 -0.1563 -0.0133 0.1080 0.1460 -0.2249 -0.0195 -0.1383 0.0499 0.2864 70 O1 2pz 1.3626 0.6887 -0.5004 0.2048 0.5139 0.3030 -0.3178 -0.4544 -0.1593 -0.4616 71 O1 3d0 0.0026 0.0147 -0.0213 0.0263 0.0472 -0.0251 0.0248 0.0060 -0.0498 -0.0506 72 O1 3d1+ -0.0158 -0.0210 0.0292 0.0510 0.0293 -0.0574 0.0154 -0.0129 0.0284 0.0233 73 O1 3d2+ -0.0142 0.0199 0.0317 0.0382 -0.1093 0.0351 -0.0595 -0.0430 0.0568 0.0701 74 O23 1s 0.0150 -0.0068 -0.0531 -0.1099 0.0252 -0.0870 0.0192 0.0223 0.0196 0.0144 75 O23 1s -0.1949 -0.2499 -0.0187 -0.0573 -0.3592 -0.2182 0.0517 -0.0381 -0.2011 -0.0528 76 O23 2px -0.0515 0.0072 -0.1101 0.1224 -0.1803 -0.2201 -0.0385 0.0119 0.0320 0.0567 77 O23 2px -0.0502 0.0284 0.1554 -0.0065 0.1135 0.2778 -0.0077 -0.0384 -0.1631 -0.1533 78 O23 2px 0.6826 -1.3269 0.7504 -0.0953 0.4963 0.9647 -0.5160 -0.3909 0.6011 0.9488 79 O23 2py 0.0709 -0.0378 0.1609 -0.0160 -0.3420 -0.2859 0.0682 0.0139 -0.1379 -0.0515 80 O23 2py -0.2185 -0.0557 0.0330 0.2921 0.1678 0.5273 -0.0310 -0.1287 -0.0775 -0.0897 81 O23 2py -0.5458 0.6913 -0.0419 0.7112 0.9788 1.1756 -0.1990 -0.1929 0.2926 0.0839 82 O23 2pz 0.0311 0.0353 -0.1099 -0.0920 -0.0831 0.0840 -0.0582 0.1837 -0.0515 -0.1113 83 O23 2pz -0.3476 -0.2279 -0.0328 -0.1039 0.0605 0.1684 -0.0163 -0.5093 -0.0017 0.2041 84 O23 2pz 1.9669 3.4128 0.8791 -0.1969 1.3096 0.1526 0.7269 -0.4717 -0.3318 0.7121 85 O23 3d2- -0.0013 -0.0327 0.0172 -0.0503 -0.1329 -0.1243 0.0475 0.0292 -0.0409 -0.0404 86 O23 3d1- 0.0486 -0.0083 -0.0067 0.0665 -0.0047 -0.0228 0.0089 0.0589 0.0165 -0.0233 87 O23 3d0 0.0464 -0.0138 0.0181 -0.0255 0.0655 0.0557 -0.0256 -0.0590 0.0355 0.0555 88 O23 3d1+ -0.0070 0.0333 0.0789 -0.0144 0.0016 -0.0240 0.0117 0.0429 0.0153 0.0004 89 O23 3d2+ 0.0467 -0.0290 0.0825 -0.0101 0.0796 0.0646 -0.0399 -0.0098 0.0079 0.0328 90 N12 1s 0.0848 0.0063 0.0092 -0.0060 0.0039 0.0134 -0.0027 0.0009 0.0011 0.0065 91 N12 2px -0.2609 -0.1195 -0.1433 0.1220 0.0821 -0.2551 -0.2115 -0.0166 0.1477 0.2611 92 N12 2px 0.4554 0.0675 -0.1996 0.1429 0.1752 0.0815 0.0941 -0.0938 -0.1599 -0.3275 93 N12 2py -0.5216 -0.0890 0.0511 -0.0809 0.0035 -0.0981 0.2319 -0.1471 -0.0664 -0.2046 94 N12 2py 0.7819 0.3456 0.3607 -0.2152 0.3458 0.1358 -0.0612 -0.1495 0.1658 0.5191 95 N12 2pz -0.3149 -0.0440 -0.1027 0.0465 -0.1018 -0.0643 -0.0837 0.2746 0.0975 0.0591 96 N12 2pz 0.4986 0.0760 -0.0343 0.0248 -0.0347 -0.0860 -0.0149 -0.1286 0.0757 -0.0730 97 N3 1s 0.0108 0.0776 -0.0032 0.0055 0.0090 -0.0155 0.0081 0.0115 0.0039 -0.0049 98 N3 2px 0.0727 0.2909 0.0808 -0.0380 -0.1070 0.1937 0.0665 0.0526 -0.2487 -0.2626 99 N3 2px -0.1737 -0.4394 0.0958 -0.0951 -0.0555 -0.2565 -0.0196 0.1106 0.3482 0.3075 100 N3 2pz -0.1087 -0.4718 0.0685 -0.0303 -0.1950 0.3406 -0.0492 -0.0849 -0.2386 -0.1543 101 N3 2pz 0.1155 0.8568 0.0730 -0.0414 0.1343 -0.4088 0.1972 0.1846 0.2035 0.1434 102 N45 1s -0.0082 -0.0495 0.0129 0.0162 -0.0029 0.0020 0.0024 -0.0061 0.0183 0.0070 103 N45 2px 0.0008 0.1676 -0.0061 -0.0593 0.0631 -0.1789 -0.7565 0.3842 -0.7355 0.4973 104 N45 2px -0.2621 -0.0314 0.0769 -0.0254 -0.1136 0.2096 0.8618 -0.1886 0.7935 -0.4595 105 N45 2py 0.1020 0.1522 -0.2333 -0.2015 -0.0804 0.3367 0.6401 0.2887 0.2441 0.2372 106 N45 2py 0.0672 -0.9179 -0.0860 0.1033 -0.0934 -0.1389 -0.7618 -0.0694 -0.0972 -0.3419 107 N45 2pz 0.0134 -0.2345 0.0491 0.2183 -0.0404 0.3003 0.3480 0.6212 -0.0121 0.6759 108 N45 2pz 0.1463 0.0617 -0.0846 -0.0719 0.0809 -0.3424 -0.3643 -0.6278 -0.2500 -0.8648 109 N6 1s -0.0244 0.0094 -0.0167 -0.0163 -0.0001 -0.0048 -0.0076 0.0031 -0.0103 0.0024 110 N6 2px -0.1206 0.0241 -0.2288 -0.2011 -0.0228 -0.0431 0.2057 -0.1559 -0.3393 0.2658 111 N6 2px 0.3166 -0.0396 0.0453 0.0782 0.0444 0.1063 -0.1797 -0.0755 0.3953 -0.1852 112 N6 2pz -0.0890 0.0542 -0.0604 -0.2270 0.0281 0.0608 -0.4214 0.2544 0.3766 -0.2842 113 N6 2pz 0.1088 0.0229 0.0982 0.0722 -0.0113 -0.0075 0.4342 -0.3277 -0.2170 0.2691 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.3045 1.3199 1.3302 1.3977 1.4163 1.4381 1.4669 1.6466 2.1500 1 FE1 1s -0.0411 -0.0048 0.0003 -0.0009 -0.0067 0.0021 -0.0074 0.0015 0.0202 -0.0339 2 FE1 1s -0.1052 -0.0081 -0.0104 0.0211 -0.0253 0.0061 -0.0465 0.0074 -0.0032 -0.1398 3 FE1 1s -0.0949 -0.0315 0.0543 -0.1165 0.0232 0.0021 0.1350 -0.0159 0.3427 0.1390 4 FE1 1s 0.3777 0.1669 -0.3033 0.6350 -0.0222 -0.0094 -0.6602 0.0743 -2.3800 -0.4955 5 FE1 1s 2.6589 0.3905 0.0864 0.0437 0.6394 -0.2425 4.0766 -0.6216 1.3784 -4.3930 6 FE1 1s 0.2403 0.0647 -0.1261 0.2355 0.0624 -0.0284 0.1501 -0.0164 0.1070 -0.4275 7 FE1 2px 0.0009 -0.0024 -0.0105 -0.0021 0.0202 0.0325 -0.0011 0.0153 0.0004 -0.0011 8 FE1 2px 0.0068 -0.0187 -0.0806 -0.0158 0.1552 0.2504 -0.0083 0.1171 0.0033 -0.0088 9 FE1 2px -0.0041 0.0416 0.0932 0.0151 -0.1247 -0.2134 0.0101 -0.0646 -0.0030 0.0109 10 FE1 2px 0.0773 -0.2812 -0.5178 -0.0486 0.3383 0.7922 -0.1435 -0.9155 0.0177 -0.0272 11 FE1 2px -0.1316 -0.4150 0.2218 0.0927 -0.1695 0.1308 0.0262 0.2386 -0.0227 0.0031 12 FE1 2pz -0.0008 -0.0008 0.0020 -0.0039 -0.0034 0.0016 0.0133 -0.0006 0.0192 -0.0130 13 FE1 2pz -0.0065 -0.0065 0.0151 -0.0300 -0.0258 0.0122 0.1023 -0.0050 0.1495 -0.1026 14 FE1 2pz 0.0699 0.0156 -0.0194 0.0401 0.0269 -0.0117 -0.0480 -0.0002 -0.2137 0.0895 15 FE1 2pz -0.9885 -0.1861 0.1600 -0.3813 0.0042 0.0258 0.3556 -0.0306 1.5653 0.8621 16 FE1 2pz -0.4886 -0.1727 0.2992 -0.5785 -0.1837 0.0701 -0.7730 0.0973 -0.2831 1.3041 17 FE1 3d0 -0.2947 -0.0488 0.0349 -0.0731 -0.0399 0.0110 -0.1930 0.0240 0.0829 0.0398 18 FE1 3d0 0.7221 0.1210 -0.0785 0.1697 0.0976 -0.0267 0.5196 -0.0658 -0.1673 -0.2154 19 FE1 3d0 -0.6848 -0.2408 0.3822 -0.7374 -0.2652 0.1221 -0.7137 0.1133 -1.4624 0.0943 20 FE1 3d1+ 0.0067 -0.2298 -0.1411 -0.0029 0.2509 -0.0984 -0.0268 0.0605 0.0041 -0.0007 21 FE1 3d1+ -0.0064 0.6219 0.4844 0.0635 -0.6523 -0.1274 0.0793 -0.1286 -0.0087 0.0038 22 FE1 3d1+ 0.2167 -0.5604 0.2976 -0.0693 0.2804 -0.3053 -0.0314 0.6412 -0.0145 0.0206 23 FE1 3d2+ 0.0602 0.0612 0.0130 -0.0639 -0.1598 0.0648 0.0171 0.0293 -0.0038 0.0004 24 FE1 3d2+ -0.1626 -0.2261 -0.0873 0.1431 0.4446 0.1039 -0.0555 -0.1117 0.0090 -0.0020 25 FE1 3d2+ 0.4582 -0.5189 0.5406 0.1320 -0.1974 -0.1267 -0.0680 -0.4867 -0.0002 -0.0004 26 FE1 4f0 0.0049 0.0002 0.0000 -0.0004 0.0008 0.0003 0.0119 -0.0010 0.0089 -0.0095 27 FE1 4f1+ -0.0003 0.0004 0.0040 0.0028 -0.0070 -0.0085 0.0001 -0.0087 0.0001 0.0003 28 FE1 4f2+ -0.0009 -0.0010 0.0021 0.0024 0.0080 0.0117 -0.0015 -0.0039 0.0004 -0.0002 29 FE1 4f3+ -0.0041 -0.0001 0.0001 -0.0013 0.0015 0.0000 0.0088 -0.0009 0.0073 -0.0053 30 FE2 1s 0.0360 0.0072 -0.0080 0.0163 -0.0046 0.0001 -0.0172 0.0036 0.0318 -0.1968 31 FE2 1s 0.0896 0.0202 -0.0253 0.0499 -0.0084 0.0003 -0.0336 0.0092 0.0714 -0.7854 32 FE2 1s 0.1105 0.0110 0.0008 0.0073 -0.0310 0.0002 -0.1091 0.0127 0.1535 0.6491 33 FE2 1s -0.6455 -0.0049 -0.1496 0.2468 0.3113 -0.0605 0.7379 -0.1199 -0.7948 -0.2397 34 FE2 1s -2.5336 -0.4674 0.1476 -0.4752 -0.7146 0.2615 -4.0230 0.6146 -1.1810 4.9747 35 FE2 1s -0.2915 -0.0511 0.0709 -0.1416 -0.0452 0.0240 -0.1833 0.0226 0.0371 0.3240 36 FE2 2px -0.0023 0.0022 -0.0085 -0.0034 0.0185 0.0354 -0.0007 0.0173 0.0008 0.0040 37 FE2 2px -0.0182 0.0169 -0.0657 -0.0265 0.1444 0.2766 -0.0058 0.1357 0.0060 0.0323 38 FE2 2px 0.0147 -0.0308 0.0738 0.0365 -0.1345 -0.2593 -0.0012 -0.1987 -0.0056 -0.0401 39 FE2 2px 0.0976 0.1811 -0.0582 -0.0966 0.0417 0.0045 0.1235 1.2306 -0.0102 0.0354 40 FE2 2px -0.1321 0.0555 0.0674 0.0826 0.1946 0.1123 -0.0309 -0.0651 0.0060 0.0175 41 FE2 2pz 0.0021 0.0002 0.0007 -0.0014 0.0033 -0.0003 0.0221 -0.0030 -0.0191 0.1260 42 FE2 2pz 0.0160 0.0012 0.0055 -0.0112 0.0258 -0.0020 0.1731 -0.0233 -0.1511 1.0139 43 FE2 2pz 0.0698 0.0117 -0.0127 0.0288 -0.0272 0.0004 -0.1589 0.0227 0.2379 -1.2899 44 FE2 2pz -1.2126 -0.1743 0.0529 -0.1958 0.1456 0.0025 0.2777 -0.0393 -0.6677 1.7041 45 FE2 2pz -1.1000 -0.1231 -0.0309 -0.0075 -0.1025 0.0600 -0.8401 0.1262 -0.1370 1.2657 46 FE2 3d0 0.2003 0.0260 -0.0066 0.0173 0.0144 -0.0041 0.1492 -0.0164 0.0585 -0.0313 47 FE2 3d0 -0.6436 -0.0880 0.0273 -0.0711 -0.0397 0.0151 -0.4259 0.0482 -0.1185 0.1349 48 FE2 3d0 1.0495 0.1149 0.0623 -0.0474 0.1078 -0.0864 0.6941 -0.1250 -0.4659 -0.0321 49 FE2 3d1+ 0.0330 -0.0221 0.0607 0.0364 0.0002 -0.0435 -0.0053 -0.0459 -0.0002 -0.0005 50 FE2 3d1+ -0.0910 0.1012 -0.2316 -0.1371 0.0805 0.2690 0.0291 0.3673 0.0003 0.0021 51 FE2 3d1+ 0.2023 -0.2325 0.0816 -0.1475 0.0598 -0.2959 -0.0077 0.6551 -0.0267 0.0304 52 FE2 3d2+ 0.0168 0.0199 -0.0421 -0.0040 -0.0583 0.0099 0.0079 -0.0552 0.0008 -0.0037 53 FE2 3d2+ -0.0559 -0.0421 0.0841 -0.0144 0.2335 0.0680 -0.0202 0.3027 -0.0037 0.0120 54 FE2 3d2+ -0.0499 0.5520 0.2598 0.3213 -0.4560 -0.2422 0.1601 -0.0339 0.0274 -0.0130 55 FE2 4f0 0.0077 0.0008 0.0002 -0.0002 0.0023 -0.0003 0.0158 -0.0018 -0.0093 -0.0024 56 FE2 4f1+ 0.0000 -0.0021 0.0040 0.0024 -0.0022 -0.0120 -0.0008 -0.0089 0.0000 0.0001 57 FE2 4f2+ 0.0007 -0.0024 -0.0049 -0.0021 -0.0054 -0.0055 -0.0012 -0.0172 0.0000 -0.0008 58 FE2 4f3+ 0.0018 0.0005 -0.0012 0.0026 -0.0016 -0.0002 -0.0106 0.0012 0.0072 -0.0074 59 H1 1s 0.1397 0.2614 0.0899 0.0662 -0.2509 -0.1286 0.0074 -0.1452 0.3076 0.0225 60 H1 1s -0.3940 -0.4825 0.3544 -0.1897 0.0610 -0.7637 -0.0512 -0.1004 1.0120 0.1328 61 H23 1s -0.4713 -0.2845 -0.1269 -0.0116 0.2790 0.1240 -0.0615 0.1558 0.6093 0.0442 62 H23 1s 1.0487 0.4251 -0.0438 -0.3928 -0.4034 0.8370 0.0540 0.1398 2.0409 0.2236 63 O1 1s -0.0099 -0.0106 -0.1243 -0.0365 0.0631 0.0378 -0.0501 0.0083 -0.3000 -0.2284 64 O1 1s 0.0203 0.1759 0.0056 -0.1053 -0.0195 0.1947 -0.0535 0.0902 -0.2110 -0.4252 65 O1 2px -0.0278 -0.1449 0.1524 0.0195 -0.1388 -0.6822 0.0044 -0.2432 0.5264 0.0572 66 O1 2px -0.0017 -0.0358 -0.5965 -0.0444 0.6248 1.3189 -0.0305 0.5680 -1.6304 -0.0754 67 O1 2px 0.3906 0.3804 -0.2881 -0.0590 -0.0675 0.1628 0.0339 -0.0349 -0.7579 -0.0663 68 O1 2pz 0.1653 -0.1170 -0.1367 0.1413 -0.1265 0.3122 -0.5925 -0.6756 0.0015 0.0608 69 O1 2pz -0.3899 0.3900 0.3418 -0.3436 0.0292 -0.5178 1.0485 1.3234 0.0098 -0.0465 70 O1 2pz -0.6119 -0.0104 -0.2566 0.3232 -0.4246 0.3169 -1.2945 -0.2673 -0.4310 0.6913 71 O1 3d0 -0.0376 -0.0296 0.0110 -0.0062 0.0454 0.0348 -0.0245 0.0333 -0.0115 -0.2427 72 O1 3d1+ -0.0260 0.0356 0.0209 -0.0208 -0.0335 -0.0052 0.0632 0.1144 -0.0032 -0.1192 73 O1 3d2+ 0.0215 0.0251 0.0279 0.0176 -0.0306 -0.0619 0.0034 -0.0313 0.0594 -0.1133 74 O23 1s -0.0559 0.0086 0.1108 0.0702 -0.0309 -0.0419 -0.0732 0.0005 -0.5912 -0.4386 75 O23 1s -0.1673 -0.2145 0.0514 0.0080 0.0393 -0.1906 -0.1262 -0.0729 -0.3991 -0.8121 76 O23 2px -0.0471 -0.1358 -0.9533 -0.4216 -0.2954 -0.6170 0.0031 -0.1013 -0.5335 -0.0527 77 O23 2px 0.0115 0.0381 1.3915 0.5775 0.5775 0.9890 -0.0324 0.1940 1.6475 0.0653 78 O23 2px 0.6435 0.4028 -0.3748 -0.0521 -0.7951 -0.5006 0.1081 -0.4036 0.7858 0.0173 79 O23 2py -0.2106 -0.0748 0.6434 0.4286 0.1333 -0.4607 -0.0477 -0.2404 -0.9024 -0.0917 80 O23 2py 0.1978 -0.1329 -1.2842 -0.8042 0.0945 1.0181 0.0321 0.5974 2.8142 0.1147 81 O23 2py 0.1796 0.2074 -0.1177 -0.0680 0.2343 0.5087 -0.0474 0.2280 1.3232 0.0863 82 O23 2pz 0.3078 0.2395 -0.0161 0.2458 -0.1202 -0.3320 -0.9645 0.8481 -0.0089 0.1257 83 O23 2pz -0.7350 -0.6527 -0.0100 -0.4510 0.3849 0.5614 1.6145 -1.6272 0.0589 -0.1272 84 O23 2pz -0.7706 -0.1974 0.0481 -0.0483 -0.2905 -0.0970 -2.7715 0.8990 -0.9256 1.3904 85 O23 3d2- -0.0488 -0.0456 -0.0845 -0.0381 0.0302 0.0467 -0.0014 0.0456 0.0978 -0.1832 86 O23 3d1- 0.0469 0.0544 0.0191 0.0118 -0.0503 -0.0103 -0.0627 0.1293 -0.0038 0.2008 87 O23 3d0 0.0112 0.0195 0.0034 -0.0224 -0.0552 -0.0320 -0.0356 -0.0257 -0.0242 -0.4745 88 O23 3d1+ 0.0348 0.0061 -0.0044 -0.0106 -0.0474 0.0079 -0.0373 0.0347 -0.0022 0.0908 89 O23 3d2+ 0.0354 -0.0232 -0.0813 -0.0423 -0.0145 -0.0439 -0.0006 0.0133 -0.0576 0.1223 90 N12 1s 0.0068 0.0146 0.0035 0.0175 0.0095 -0.0119 0.0054 -0.0106 -0.0144 0.0001 91 N12 2px 0.1875 -0.9402 -0.0265 0.5163 -0.3937 0.1506 0.1113 0.2758 0.0705 0.0038 92 N12 2px -0.4000 1.1149 -0.0863 -0.5602 0.3138 -0.2501 -0.1283 -0.0545 -0.2373 0.0695 93 N12 2py -0.1823 0.6471 -0.3439 0.3525 -0.1048 0.0087 0.0520 -0.0861 0.1365 0.0032 94 N12 2py 0.0401 -0.5954 0.5370 -0.2885 0.0095 0.0510 -0.1863 -0.1850 -0.4288 0.1288 95 N12 2pz 0.0704 -0.1617 0.4689 -1.0021 0.0486 0.0456 -0.2849 -0.0219 -0.0302 0.0142 96 N12 2pz 0.1201 0.4237 -0.7470 1.2445 -0.1007 -0.0047 0.1156 -0.1532 0.3024 0.0415 97 N3 1s 0.0002 -0.0100 -0.0148 0.0005 0.0020 0.0097 0.0040 0.0090 -0.0064 0.0001 98 N3 2px -0.1702 -0.0410 0.0692 -0.0938 -0.6741 0.2037 0.1172 0.0837 -0.1122 -0.0041 99 N3 2px 0.3300 0.2301 0.0788 0.1122 0.4497 -0.1977 -0.0372 -0.2393 0.2712 -0.0718 100 N3 2pz -0.0912 -0.0279 0.1046 -0.0437 -0.2266 0.0159 -0.0187 0.0242 -0.0061 0.0031 101 N3 2pz 0.1581 -0.1050 -0.1002 0.3071 0.3227 -0.0971 -0.0522 0.1766 0.1386 0.0346 102 N45 1s -0.0116 0.0016 0.0100 0.0058 -0.0051 -0.0108 0.0059 -0.0008 -0.0066 -0.0055 103 N45 2px -0.1489 0.2456 -0.0675 0.0665 0.0170 0.1463 -0.0202 -0.0771 0.0491 -0.0650 104 N45 2px 0.3551 -0.4530 -0.0448 -0.1279 0.0536 -0.1826 0.0511 -0.0872 -0.1050 -0.1451 105 N45 2py -0.1973 -0.1398 -0.0785 0.0225 -0.0027 -0.0276 -0.0280 0.0251 0.0758 -0.1124 106 N45 2py 0.4807 0.3873 0.2233 0.1565 -0.1186 -0.1028 0.2367 -0.0027 -0.1427 -0.2558 107 N45 2pz -0.5433 0.0067 -0.0554 0.1413 -0.0146 0.0040 -0.0702 0.0058 0.0173 0.0939 108 N45 2pz 0.8669 0.0731 0.0954 -0.0656 -0.0039 0.0747 -0.1365 -0.1590 -0.2267 -0.0505 109 N6 1s -0.0110 -0.0020 -0.0102 -0.0039 0.0082 0.0099 0.0005 -0.0009 -0.0029 -0.0019 110 N6 2px 0.2295 0.0090 -0.0311 -0.0585 -0.0059 0.0406 -0.0025 -0.0268 -0.0487 0.0694 111 N6 2px -0.3342 0.0104 0.1191 0.0890 -0.1045 -0.1276 -0.0553 0.0188 0.0949 0.1321 112 N6 2pz -0.4259 -0.0322 -0.0668 0.0587 0.0576 0.0012 -0.0266 0.0006 0.0138 0.0467 113 N6 2pz 0.6855 0.0161 0.0380 -0.1176 -0.1251 -0.1060 -0.0649 0.1835 -0.1317 -0.0170 Orbital 81 82 83 Energy 2.1948 2.2248 2.2454 1 FE1 1s 0.0009 -0.0806 -0.0041 2 FE1 1s 0.0035 -0.2644 -0.0141 3 FE1 1s -0.0033 0.0295 0.0045 4 FE1 1s 0.0014 1.1927 0.0353 5 FE1 1s 0.1923 3.1031 0.1093 6 FE1 1s 0.0140 0.3314 0.0111 7 FE1 2px -0.0454 0.0006 -0.0156 8 FE1 2px -0.3596 0.0048 -0.1232 9 FE1 2px 0.4419 -0.0060 0.1489 10 FE1 2px -0.9983 -0.0097 0.2343 11 FE1 2px -0.2802 0.0007 0.0455 12 FE1 2pz 0.0012 -0.1053 -0.0041 13 FE1 2pz 0.0093 -0.8347 -0.0322 14 FE1 2pz -0.0098 1.0327 0.0400 15 FE1 2pz -0.0152 -1.9366 -0.0705 16 FE1 2pz -0.0456 -0.9811 -0.0332 17 FE1 3d0 -0.0022 0.0190 0.0004 18 FE1 3d0 0.0100 0.0142 0.0010 19 FE1 3d0 -0.0217 0.5529 0.0195 20 FE1 3d1+ -0.0575 0.0008 -0.0352 21 FE1 3d1+ 0.2511 0.0017 0.0178 22 FE1 3d1+ 0.2239 0.0066 -0.2913 23 FE1 3d2+ 0.0240 -0.0011 0.0010 24 FE1 3d2+ -0.1116 0.0015 0.0489 25 FE1 3d2+ -0.1783 -0.0052 0.0986 26 FE1 4f0 0.0004 -0.0087 -0.0005 27 FE1 4f1+ 0.0092 0.0000 -0.0067 28 FE1 4f2+ -0.0101 -0.0004 0.0094 29 FE1 4f3+ 0.0002 -0.0191 -0.0007 30 FE2 1s 0.0046 0.0693 0.0005 31 FE2 1s 0.0189 0.2685 0.0014 32 FE2 1s -0.0175 -0.1829 0.0003 33 FE2 1s 0.0207 -0.4350 -0.0229 34 FE2 1s -0.2022 -3.1940 -0.1020 35 FE2 1s -0.0129 -0.3814 -0.0138 36 FE2 2px 0.1237 0.0027 -0.0432 37 FE2 2px 0.9979 0.0215 -0.3488 38 FE2 2px -1.2542 -0.0265 0.4258 39 FE2 2px 1.2915 0.0160 -0.2114 40 FE2 2px 0.4034 0.0044 -0.0439 41 FE2 2pz -0.0038 -0.0417 -0.0008 42 FE2 2pz -0.0303 -0.3367 -0.0066 43 FE2 2pz 0.0383 0.4531 0.0090 44 FE2 2pz -0.0379 -1.5193 -0.0449 45 FE2 2pz -0.0518 -1.1187 -0.0382 46 FE2 3d0 0.0016 0.0228 0.0007 47 FE2 3d0 -0.0071 -0.1463 -0.0052 48 FE2 3d0 0.0439 -0.5167 -0.0114 49 FE2 3d1+ -0.0071 -0.0002 0.0140 50 FE2 3d1+ 0.0247 -0.0016 0.0166 51 FE2 3d1+ 0.4278 -0.0021 0.0296 52 FE2 3d2+ -0.0393 -0.0002 -0.0012 53 FE2 3d2+ 0.0904 -0.0011 0.0373 54 FE2 3d2+ 0.5101 0.0083 0.0129 55 FE2 4f0 0.0000 0.0079 0.0006 56 FE2 4f1+ -0.0046 0.0001 -0.0078 57 FE2 4f2+ -0.0100 0.0004 -0.0096 58 FE2 4f3+ -0.0001 0.0009 0.0000 59 H1 1s 0.0735 0.0507 -0.0457 60 H1 1s 0.2807 -0.0321 0.1247 61 H23 1s -0.0836 0.0928 0.0461 62 H23 1s -0.2985 -0.0742 -0.1217 63 O1 1s -0.2874 -0.1389 -0.6550 64 O1 1s -0.5204 -0.2724 -0.9163 65 O1 2px 0.1143 0.0225 -0.1146 66 O1 2px -0.3326 0.0014 0.2100 67 O1 2px -0.2587 0.1192 -0.0890 68 O1 2pz -0.0083 -0.0060 0.0077 69 O1 2pz 0.2767 -0.0820 -0.0565 70 O1 2pz 0.6640 -0.0911 -0.0500 71 O1 3d0 -0.0223 -0.2631 0.4642 72 O1 3d1+ -0.2115 0.2835 -0.0406 73 O1 3d2+ 0.0535 -0.1718 0.3030 74 O23 1s 0.3056 -0.3196 0.6253 75 O23 1s 0.5544 -0.5919 0.8601 76 O23 2px 0.0799 -0.0149 -0.0364 77 O23 2px -0.2156 -0.0157 0.0068 78 O23 2px -0.1186 -0.1345 0.1031 79 O23 2py 0.0993 -0.0228 -0.1118 80 O23 2py -0.2931 -0.0376 0.2258 81 O23 2py -0.2467 -0.2147 -0.1689 82 O23 2pz 0.0024 -0.0136 -0.0078 83 O23 2pz -0.2697 -0.1668 0.0466 84 O23 2pz -0.7989 -0.2103 0.0377 85 O23 3d2- 0.1471 -0.2755 0.0819 86 O23 3d1- 0.1022 -0.4814 -0.0998 87 O23 3d0 0.0522 -0.4695 -0.4866 88 O23 3d1+ -0.6014 -0.2841 0.0362 89 O23 3d2+ 0.3296 0.1418 0.7724 90 N12 1s 0.0011 -0.0002 -0.0007 91 N12 2px 0.0329 -0.0539 -0.0333 92 N12 2px -0.0101 -0.0134 0.0600 93 N12 2py -0.0203 -0.0961 -0.0029 94 N12 2py -0.0075 -0.0160 -0.0024 95 N12 2pz -0.0028 -0.0452 -0.0244 96 N12 2pz -0.0276 0.0011 0.0976 97 N3 1s -0.0010 -0.0006 0.0003 98 N3 2px -0.0016 0.0629 -0.0125 99 N3 2px 0.0025 0.0045 0.0303 100 N3 2pz 0.0037 -0.0250 0.0215 101 N3 2pz 0.0240 0.0055 -0.0963 102 N45 1s -0.0004 0.0023 -0.0015 103 N45 2px 0.0163 0.0388 -0.0227 104 N45 2px -0.2225 0.0213 0.0645 105 N45 2py 0.0452 0.0663 -0.0176 106 N45 2py 0.1576 0.0519 -0.0136 107 N45 2pz -0.0394 -0.0428 0.0308 108 N45 2pz -0.0302 -0.0719 -0.0441 109 N6 1s 0.0012 0.0009 0.0015 110 N6 2px 0.0443 -0.0367 -0.0288 111 N6 2px -0.0078 -0.0264 0.0173 112 N6 2pz 0.0318 -0.0184 -0.0328 113 N6 2pz 0.0562 -0.0407 0.0444 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2800 -2.9629 -1.5329 -0.9093 -0.8468 -0.7836 -0.7720 -0.7260 -0.7137 -0.8300 1 FE1 2py -0.0001 0.1108 -0.0054 0.0069 -0.0017 0.0095 -0.0038 0.0051 -0.0003 -0.0021 2 FE1 2py -0.0006 0.7328 -0.0372 0.0487 -0.0124 0.0675 -0.0269 0.0360 -0.0021 -0.0151 3 FE1 2py 0.0001 0.3969 -0.0134 0.0216 -0.0111 0.0311 -0.0197 0.0475 -0.0025 0.0053 4 FE1 2py -0.0045 0.0061 0.0167 -0.0091 0.0488 -0.0884 -0.0146 0.0040 0.0018 0.0352 5 FE1 2py -0.0001 0.0004 -0.0016 -0.0125 -0.0362 -0.0395 0.1176 -0.2467 0.0129 -0.0611 6 FE1 3d2- 0.0000 0.0008 -0.0106 0.0188 0.0029 0.0404 0.0501 -0.0191 -0.0012 0.3641 7 FE1 3d2- 0.0000 0.0008 -0.0071 0.0051 0.0012 0.0211 0.0467 -0.0314 0.0001 0.1023 8 FE1 3d2- 0.0040 -0.0005 -0.0055 0.0334 0.0701 -0.0015 -0.0149 -0.0915 0.0059 -0.0544 9 FE1 3d1- -0.0001 0.0001 -0.0149 0.0470 -0.0071 0.0301 0.0131 -0.0505 0.0025 0.8139 10 FE1 3d1- 0.0011 0.0009 -0.0112 0.0220 -0.0066 0.0148 0.0190 -0.0674 0.0034 0.2552 11 FE1 3d1- -0.0008 0.0002 0.0044 -0.0100 -0.0537 0.0173 0.1238 -0.2131 0.0090 -0.1078 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 0.0019 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0010 -0.0012 -0.0002 -0.0014 -0.0016 -0.0012 0.0002 0.0004 14 FE1 4f1- 0.0000 -0.0045 0.0007 -0.0018 0.0002 0.0004 0.0001 -0.0001 0.0000 -0.0004 15 FE2 2py -0.1128 -0.0001 -0.0040 0.0055 -0.0095 -0.0083 -0.0003 0.0007 0.0002 -0.0001 16 FE2 2py -0.7500 -0.0009 -0.0283 0.0395 -0.0685 -0.0600 -0.0025 0.0053 0.0011 -0.0007 17 FE2 2py -0.3817 -0.0005 -0.0066 0.0075 -0.0467 -0.0165 0.0050 0.0087 0.0004 0.0012 18 FE2 2py 0.0045 0.0002 0.0311 -0.0603 0.0630 0.1339 0.0445 -0.0633 -0.0084 -0.0346 19 FE2 2py 0.0005 0.0001 -0.0013 0.0171 0.2581 0.0232 -0.0978 0.0152 -0.0008 0.0096 20 FE2 3d2- -0.0007 0.0000 -0.0116 0.0345 0.0629 -0.0701 0.0291 0.0340 -0.0030 -0.0114 21 FE2 3d2- 0.0001 -0.0001 -0.0097 0.0203 0.0606 -0.0416 0.0144 0.0258 -0.0018 0.0021 22 FE2 3d2- -0.0044 -0.0007 -0.0020 0.0184 0.0668 -0.0316 0.0531 -0.0862 0.0000 -0.0392 23 FE2 3d1- 0.0028 0.0000 0.0193 -0.0860 -0.0749 0.0675 0.0435 0.0044 -0.0032 -0.0098 24 FE2 3d1- 0.0019 0.0005 0.0158 -0.0514 -0.0840 0.0353 0.0387 0.0041 -0.0018 -0.0022 25 FE2 3d1- 0.0006 -0.0003 0.0066 -0.0496 -0.1867 0.0360 0.1237 -0.0649 -0.0086 -0.0427 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0016 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0009 0.0009 -0.0010 -0.0014 0.0017 0.0011 -0.0001 -0.0001 28 FE2 4f1- -0.0003 0.0000 0.0006 -0.0016 0.0006 -0.0004 -0.0001 0.0001 0.0000 0.0001 29 H23 1s -0.0004 0.0002 -0.1616 -0.3183 0.0357 -0.0175 -0.0622 -0.0387 0.0035 0.0444 30 H23 1s -0.0031 0.0009 -0.0177 -0.1373 -0.1240 0.0040 -0.0579 0.1202 -0.0099 0.0823 31 O1 2py -0.0004 0.0008 0.0038 -0.0670 0.1001 -0.0116 0.4218 0.2192 0.3300 0.0094 32 O1 2py -0.0010 0.0013 0.0011 -0.0509 0.0753 -0.0098 0.3440 0.2009 0.2792 0.0154 33 O1 2py -0.0008 -0.0004 0.0008 -0.0177 -0.1130 0.0114 0.0472 0.1795 0.0739 0.0480 34 O1 3d2- 0.0004 -0.0006 -0.0003 0.0014 -0.0001 0.0001 0.0016 0.0013 0.0035 0.0003 35 O1 3d1- 0.0003 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0012 -0.0013 0.0001 36 O23 1s -0.0025 0.0076 0.6240 -0.0946 -0.0182 -0.0258 -0.0498 0.0076 0.0038 0.0800 37 O23 1s 0.0079 -0.0082 -0.7413 0.1507 -0.0692 0.0567 0.1089 0.1261 -0.0174 -0.1374 38 O23 2px 0.0022 -0.0039 0.0212 0.3983 -0.1139 0.0441 -0.2650 -0.1008 0.6370 -0.0537 39 O23 2px 0.0010 -0.0028 0.0028 0.3278 -0.1124 0.0396 -0.2158 -0.0746 0.5327 -0.0700 40 O23 2px 0.0004 -0.0001 0.0103 0.0649 -0.0139 -0.0022 -0.0448 -0.0502 0.1456 -0.0440 41 O23 2py 0.0028 -0.0053 0.0455 0.5602 -0.0007 0.0278 0.3112 0.1272 -0.3767 -0.0743 42 O23 2py 0.0005 -0.0022 0.0109 0.4687 -0.0526 0.0250 0.2491 0.1564 -0.3211 -0.0900 43 O23 2py -0.0041 -0.0010 0.0212 0.0819 -0.2228 0.0198 0.0044 0.2442 -0.1014 0.0185 44 O23 2pz -0.0036 -0.0059 0.0033 -0.0380 -0.0347 0.7870 0.0750 -0.1031 -0.0056 -0.0916 45 O23 2pz -0.0063 -0.0050 0.0068 -0.0224 0.0214 0.6469 0.0231 -0.0590 -0.0027 -0.0982 46 O23 2pz -0.0084 0.0011 0.0024 -0.0205 -0.2104 0.0847 0.2198 -0.2105 0.0069 -0.1048 47 O23 3d2- 0.0008 -0.0011 -0.0216 -0.0162 0.0013 -0.0004 -0.0014 -0.0003 -0.0042 0.0052 48 O23 3d1- -0.0015 -0.0016 0.0003 -0.0022 0.0044 0.0005 -0.0044 0.0030 0.0017 0.0065 49 O23 3d0 0.0008 -0.0007 0.0073 0.0164 -0.0032 -0.0043 0.0044 0.0042 -0.0006 -0.0026 50 O23 3d1+ -0.0013 -0.0015 -0.0003 -0.0014 0.0039 0.0014 -0.0006 0.0028 -0.0031 0.0035 51 O23 3d2+ 0.0000 0.0000 0.0121 0.0117 -0.0011 0.0003 0.0023 0.0008 -0.0060 -0.0028 52 N12 1s -0.0001 0.0020 -0.0004 0.0022 0.0034 -0.0167 0.0539 -0.1281 0.0065 -0.0206 53 N12 2px 0.0000 -0.0014 -0.0002 -0.0051 -0.0119 0.0459 -0.1337 0.3220 -0.0139 0.0601 54 N12 2px -0.0015 -0.0011 0.0030 -0.0126 -0.0201 0.0421 -0.1315 0.3305 -0.0219 0.1016 55 N12 2py 0.0000 -0.0023 0.0004 -0.0092 -0.0201 0.0711 -0.2309 0.5494 -0.0296 0.1078 56 N12 2py -0.0005 -0.0036 -0.0045 -0.0044 -0.0237 0.0985 -0.2920 0.6903 -0.0330 0.2048 57 N12 2pz 0.0000 -0.0021 -0.0002 -0.0063 -0.0184 0.0643 -0.1964 0.4550 -0.0231 0.0891 58 N12 2pz 0.0001 -0.0023 -0.0021 -0.0004 -0.0024 0.0543 -0.2363 0.5480 -0.0276 0.1690 59 N3 2py 0.0000 0.0001 0.0004 -0.0001 0.0002 -0.0039 0.0003 -0.0034 0.0017 0.0018 60 N3 2py 0.0008 -0.0009 -0.0050 0.0088 0.0075 0.0148 -0.0316 0.0591 -0.0055 0.0139 61 N45 1s -0.0020 0.0000 -0.0008 0.0175 0.1329 0.0041 -0.0328 -0.0083 0.0016 0.0008 62 N45 2px 0.0013 0.0000 0.0005 -0.0422 -0.3331 -0.0162 0.0800 0.0239 -0.0014 -0.0004 63 N45 2px 0.0034 0.0004 0.0014 -0.0394 -0.3249 -0.0030 0.0533 0.0423 -0.0003 0.0102 64 N45 2py 0.0020 0.0000 0.0015 -0.0731 -0.5708 -0.0194 0.1355 0.0379 -0.0079 -0.0024 65 N45 2py 0.0053 -0.0002 -0.0036 -0.0822 -0.7285 -0.0375 0.1723 0.0474 -0.0107 -0.0051 66 N45 2pz -0.0020 0.0000 -0.0007 0.0578 0.4684 0.0210 -0.1052 -0.0299 0.0049 0.0011 67 N45 2pz -0.0012 0.0001 -0.0040 0.0713 0.4988 0.0010 -0.1643 -0.0110 0.0107 0.0166 68 N6 2py 0.0000 0.0000 0.0003 0.0001 0.0039 0.0044 -0.0017 -0.0015 0.0014 -0.0008 69 N6 2py -0.0007 -0.0004 -0.0029 -0.0054 -0.0722 -0.0163 0.0376 -0.0124 -0.0003 -0.0111 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8795 -1.1491 -1.2182 -0.1653 -0.1307 -0.0842 -0.0582 -0.0337 -0.0264 -0.0119 1 FE1 2py -0.0003 -0.0002 -0.0007 -0.0018 0.0016 -0.0024 -0.0011 0.0008 0.0000 0.0002 2 FE1 2py -0.0024 -0.0013 -0.0051 -0.0131 0.0118 -0.0176 -0.0077 0.0058 0.0003 0.0012 3 FE1 2py 0.0006 -0.0018 -0.0016 0.0081 -0.0019 -0.0154 -0.0031 0.0112 0.0022 -0.0047 4 FE1 2py 0.0104 0.0417 0.0027 -0.2934 0.1211 0.4931 0.3108 -0.1869 -0.0337 0.2090 5 FE1 2py -0.0107 -0.0064 -0.0055 0.0669 -2.3050 -0.0717 -1.2460 -0.4435 -0.0664 0.3601 6 FE1 3d2- 0.8044 -0.0253 0.0066 0.0159 0.0015 0.0106 0.0220 -0.0024 -0.0021 -0.0436 7 FE1 3d2- 0.2476 -0.0130 0.0027 0.0150 -0.0127 -0.0235 -0.0150 -0.0198 -0.0015 -0.0223 8 FE1 3d2- -0.0019 0.0361 -0.0016 -0.0445 0.2733 0.4300 0.3927 0.5333 0.0155 -0.1683 9 FE1 3d1- -0.3432 0.0112 -0.0218 0.0061 0.0202 0.0198 0.0320 0.0172 0.0007 0.0453 10 FE1 3d1- -0.1170 0.0018 -0.0092 0.0191 -0.0043 -0.0095 -0.0001 0.0110 0.0021 0.0305 11 FE1 3d1- -0.0249 -0.0469 0.0008 0.0805 0.2894 -0.2491 0.0225 -0.1311 -0.0089 -0.0206 12 FE1 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0001 0.0001 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0003 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0020 14 FE1 4f1- 0.0001 -0.0003 -0.0001 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0000 -0.0005 15 FE2 2py 0.0009 0.0016 -0.0006 -0.0042 -0.0004 -0.0015 -0.0023 0.0053 0.0005 0.0034 16 FE2 2py 0.0063 0.0121 -0.0041 -0.0305 -0.0026 -0.0110 -0.0172 0.0391 0.0036 0.0247 17 FE2 2py 0.0015 -0.0090 0.0011 0.0046 -0.0110 -0.0024 -0.0045 0.0062 0.0028 0.0219 18 FE2 2py -0.0266 -0.0373 0.0076 -0.1656 0.2519 0.2899 0.3573 -0.0732 -0.0280 -0.4047 19 FE2 2py 0.0066 0.0602 0.0021 1.6092 1.2822 -1.0845 -0.1422 1.5666 0.0566 -0.7249 20 FE2 3d2- -0.0051 -0.5260 -0.7434 0.0094 0.0028 0.0544 -0.0231 -0.0219 0.0005 0.0105 21 FE2 3d2- 0.0002 -0.1028 -0.1681 0.0126 0.0157 -0.0098 -0.0075 -0.0029 0.0030 -0.0099 22 FE2 3d2- -0.0050 0.0350 0.0131 -0.1311 -0.2719 0.1839 0.0711 0.1074 -0.0594 0.1586 23 FE2 3d1- 0.0285 0.7466 -0.5242 0.0229 0.0235 -0.0005 -0.0310 -0.0206 -0.0009 -0.0030 24 FE2 3d1- 0.0024 0.1495 -0.1184 -0.0204 0.0089 0.0455 0.0031 -0.0094 0.0015 0.0068 25 FE2 3d1- -0.0237 -0.1149 0.0191 0.2670 0.1427 -0.1943 0.0520 0.2485 -0.0392 -0.1202 26 FE2 4f3- 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0001 -0.0004 -0.0002 0.0022 0.0001 27 FE2 4f2- 0.0000 0.0009 0.0009 0.0006 0.0005 0.0011 -0.0004 -0.0026 -0.0004 -0.0006 28 FE2 4f1- 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-0.0001 -0.0037 0.0022 -0.0035 -0.0046 0.0013 -0.0024 0.0003 52 N12 1s -0.0026 -0.0017 -0.0017 -0.0098 0.0129 -0.0074 0.0020 -0.0002 -0.0005 0.0089 53 N12 2px 0.0157 0.0025 0.0037 0.0003 0.0415 -0.0204 0.0156 -0.0178 0.0139 0.1964 54 N12 2px 0.0106 -0.0058 0.0041 0.0094 0.1307 -0.1550 -0.0335 -0.1607 -0.0049 0.6361 55 N12 2py 0.0156 0.0061 0.0062 0.0184 -0.0032 0.0313 0.0364 0.0012 -0.0003 -0.0174 56 N12 2py 0.0319 0.0088 0.0074 -0.0350 0.2233 0.1383 0.1848 -0.0466 0.0189 0.0093 57 N12 2pz 0.0085 0.0042 0.0040 -0.0025 0.0276 0.0326 0.0341 0.0274 -0.0086 -0.1819 58 N12 2pz 0.0308 0.0179 0.0057 -0.0633 0.1883 0.1776 0.1676 0.0883 -0.0069 -0.5420 59 N3 2py -0.0056 0.0008 -0.0001 0.0081 -0.0331 0.0278 0.0022 0.0084 -0.0003 -0.1337 60 N3 2py 0.0068 0.0088 -0.0001 -0.0239 0.0141 0.1896 0.1213 0.1049 -0.0244 -0.4083 61 N45 1s 0.0031 0.0285 -0.0028 -0.0288 -0.0037 -0.0028 0.0023 0.0177 0.0023 0.0051 62 N45 2px -0.0067 -0.0803 0.0033 -0.0509 -0.0502 -0.1062 0.1400 0.0127 0.3075 -0.0368 63 N45 2px -0.0057 -0.0942 0.0050 -0.1644 -0.0910 -0.3504 0.4462 0.0177 0.9784 -0.2035 64 N45 2py -0.0126 -0.1396 0.0118 0.0509 -0.0040 0.0491 0.1041 -0.2811 -0.1849 -0.0426 65 N45 2py -0.0178 -0.2123 0.0129 -0.0716 -0.0480 0.1513 0.4058 -0.9103 -0.5802 -0.2262 66 N45 2pz 0.0083 0.1122 -0.0116 -0.0001 -0.0231 -0.1623 0.2089 -0.1236 -0.0032 -0.1023 67 N45 2pz 0.0195 0.1683 -0.0110 0.0136 -0.0021 -0.3414 0.6377 -0.3752 0.0173 -0.3247 68 N6 2py -0.0004 0.0001 0.0030 0.0676 0.0450 0.1311 -0.0671 -0.1544 0.1692 -0.0236 69 N6 2py -0.0037 -0.0226 0.0019 0.1029 0.0691 0.4387 -0.1692 -0.4670 0.5230 -0.0573 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0122 0.0319 0.0327 0.0749 0.0820 0.1015 0.1455 0.1901 0.2309 0.2591 1 FE1 2py 0.0028 0.0012 0.0004 -0.0031 -0.0028 -0.0015 0.0117 -0.0118 -0.0031 0.0009 2 FE1 2py 0.0204 0.0087 0.0026 -0.0223 -0.0199 -0.0108 0.0854 -0.0859 -0.0222 0.0068 3 FE1 2py -0.0136 0.0050 0.0149 -0.0246 -0.0316 -0.0041 0.0683 -0.0731 -0.0468 0.0259 4 FE1 2py 0.2297 -0.1555 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-0.0002 0.0013 -0.0015 -0.0007 -0.0002 0.0021 0.0030 28 FE2 4f1- 0.0002 0.0002 0.0011 -0.0001 -0.0019 0.0009 0.0009 0.0017 -0.0023 -0.0003 29 H23 1s 0.0174 0.0181 0.0333 0.0272 0.0504 0.0165 -0.0155 -0.1516 0.2308 -0.1010 30 H23 1s -0.2073 0.0022 -0.0496 0.1095 0.1854 0.2319 -0.0742 -1.9834 3.3813 -1.6205 31 O1 2py 0.0767 0.0807 0.0263 -0.0309 0.0360 0.0310 -0.0246 -0.0921 -0.0973 -0.0896 32 O1 2py 0.1283 0.1834 0.0747 -0.1105 0.0900 0.0741 -0.1030 -0.1888 -0.2611 -0.1988 33 O1 2py -1.2108 -1.2132 -0.2660 1.0154 -1.5910 0.1628 -0.1052 -0.7931 -0.1547 -0.5599 34 O1 3d2- 0.0004 -0.0038 0.0014 0.0058 -0.0086 0.0038 0.0047 -0.0120 -0.0058 -0.0120 35 O1 3d1- -0.0008 -0.0015 0.0053 0.0010 -0.0001 0.0049 -0.0076 -0.0002 -0.0007 0.0021 36 O23 1s 0.0784 0.0275 0.0266 0.0156 0.0036 0.0319 0.0514 -0.0899 0.0243 -0.0979 37 O23 1s -0.2092 -0.1177 -0.2356 -0.1514 0.1649 -0.4140 -0.6168 0.7946 -0.2972 1.1891 38 O23 2px -0.0923 0.0895 -0.0631 -0.0788 0.0785 0.0545 -0.0159 0.0050 0.2547 0.0317 39 O23 2px -0.1803 0.2114 -0.2011 -0.2304 0.2650 0.1795 -0.0243 -0.0439 0.7927 0.0686 40 O23 2px 0.7776 -0.9340 0.5902 1.3695 -0.0973 -1.7543 0.5043 0.0960 1.9486 -0.7915 41 O23 2py 0.0712 -0.0150 0.0798 0.0506 0.0793 -0.0757 -0.0485 -0.1612 0.2792 -0.1191 42 O23 2py 0.1311 -0.0550 0.1341 0.1650 0.2320 -0.2054 -0.1842 -0.4173 0.9224 -0.2679 43 O23 2py -2.0074 -0.0671 -1.2260 -0.7942 -0.6109 1.6532 0.2407 -1.6715 2.5408 -2.5786 44 O23 2pz -0.0726 0.0335 0.1601 -0.0069 -0.0939 0.0713 0.0283 0.1514 0.0499 -0.1832 45 O23 2pz -0.0781 0.0898 0.3625 -0.0535 -0.2962 0.1444 0.0487 0.3378 0.1239 -0.4934 46 O23 2pz 1.3709 -1.0049 -3.4824 2.3677 3.1833 0.7161 1.0060 0.5512 -0.8090 -2.1198 47 O23 3d2- -0.0050 0.0022 -0.0019 -0.0011 0.0021 0.0084 0.0007 -0.0123 0.0198 -0.0025 48 O23 3d1- -0.0050 0.0048 0.0050 -0.0077 -0.0079 -0.0080 0.0046 0.0007 0.0025 0.0021 49 O23 3d0 0.0069 0.0017 -0.0013 -0.0002 -0.0016 0.0030 0.0156 0.0114 -0.0018 0.0072 50 O23 3d1+ -0.0003 -0.0059 0.0012 -0.0106 -0.0019 -0.0076 0.0114 0.0007 0.0022 -0.0012 51 O23 3d2+ 0.0009 0.0060 -0.0021 -0.0064 -0.0036 0.0125 0.0034 -0.0077 -0.0201 -0.0128 52 N12 1s 0.0184 0.0061 -0.0033 -0.0080 0.0087 -0.0197 0.0732 -0.0605 -0.0164 0.0338 53 N12 2px 0.0319 -0.1721 0.1296 -0.2087 0.1041 0.0377 -0.0204 0.0059 0.0126 -0.0446 54 N12 2px -0.0027 -0.6140 0.1827 -0.7754 0.4713 0.1802 -0.3614 0.4498 -0.0170 -1.0429 55 N12 2py -0.2283 0.1326 0.0829 0.2042 0.1138 -0.0377 0.0460 0.0084 -0.0128 0.0109 56 N12 2py -0.7102 0.3582 0.1553 0.8932 0.4895 -0.0930 -0.3212 0.5672 0.0308 -0.3984 57 N12 2pz 0.0748 -0.0766 -0.1454 -0.0506 -0.2026 0.0796 -0.0203 -0.0238 0.1030 0.0953 58 N12 2pz 0.2326 -0.1661 -0.2277 -0.2356 -0.9979 0.4150 -0.7988 0.3070 0.7050 0.4169 59 N3 2py -0.0731 -0.1572 0.0676 -0.0062 0.1286 0.1232 0.0332 -0.0089 -0.0289 0.0438 60 N3 2py -0.1566 -0.4165 0.3273 -0.0402 0.4837 0.5374 0.1157 -0.1378 -0.0227 0.7040 61 N45 1s 0.0290 0.0190 0.0487 0.0348 -0.0121 0.0632 -0.0023 0.0212 0.0248 0.0503 62 N45 2px -0.0057 0.0602 -0.0537 -0.0588 0.0783 0.0378 -0.1029 -0.0771 -0.0151 0.0519 63 N45 2px -0.2465 0.2474 -0.0514 -0.4319 0.0531 -0.0212 -1.0167 -0.8940 -0.3886 0.3002 64 N45 2py 0.0427 -0.0074 0.0609 -0.0026 -0.0258 -0.0746 0.0218 0.0072 0.0107 0.0541 65 N45 2py -0.0321 -0.0779 0.1587 -0.2812 -0.0944 -0.7102 0.0205 -0.0069 -0.0903 -0.1718 66 N45 2pz 0.1228 0.0795 0.1658 -0.0111 -0.0086 -0.0051 -0.0298 0.0292 -0.0901 -0.0819 67 N45 2pz 0.5696 0.4343 1.1439 0.1636 -0.5139 0.5456 -0.4566 -0.2594 -0.3942 0.1614 68 N6 2py 0.0165 0.0634 0.0124 -0.0698 -0.0015 0.0327 0.0878 0.0651 -0.0001 -0.0188 69 N6 2py 0.1340 0.2392 -0.1262 -0.2737 0.2141 0.0804 0.8487 0.7519 0.2377 -0.3507 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2648 0.3614 0.7039 0.7926 0.8458 0.9953 1.0742 1.1962 1.2095 1.2213 1 FE1 2py -0.0002 -0.0180 0.0036 -0.0155 0.0128 0.0023 0.0016 0.0048 0.0047 0.0002 2 FE1 2py -0.0017 -0.1318 0.0269 -0.1163 0.0960 0.0175 0.0119 0.0361 0.0359 0.0012 3 FE1 2py -0.0094 -0.1492 -0.0118 0.0685 -0.0376 -0.0102 -0.0047 -0.0181 -0.0297 -0.0015 4 FE1 2py 0.7214 2.3452 0.3412 -0.2611 -0.1374 0.1870 0.1319 -0.4489 0.2851 0.0334 5 FE1 2py -0.0953 1.1621 -0.3279 0.5446 -0.3965 -0.2193 0.0853 0.3830 -0.2578 -0.0316 6 FE1 3d2- -0.0858 0.0112 -0.0446 -0.0002 -0.0606 -0.4013 0.2922 -0.1058 0.0803 0.0097 7 FE1 3d2- -0.1138 0.0179 0.0949 -0.1472 0.2216 0.8502 -0.6630 0.2118 -0.1702 -0.0200 8 FE1 3d2- 2.5397 -1.0659 0.2490 0.1068 -0.4071 -1.1044 0.8580 0.0447 -0.2984 -0.0456 9 FE1 3d1- 0.0260 0.0003 -0.0207 0.1901 0.0041 0.2659 -0.1372 -0.1504 0.1492 0.0199 10 FE1 3d1- 0.0560 0.0370 0.0789 -0.5578 0.1325 -0.5222 0.2469 0.3206 -0.3620 -0.0450 11 FE1 3d1- -1.6662 -2.1748 -0.3857 0.7248 -0.3813 0.6686 -0.4160 0.1326 0.2589 0.0370 12 FE1 4f3- -0.0002 -0.0002 -0.0002 0.0003 -0.0004 0.0002 0.0000 0.0000 0.0003 0.0008 13 FE1 4f2- 0.0011 -0.0047 -0.0005 0.0003 -0.0016 -0.0016 -0.0006 0.0001 -0.0023 -0.0002 14 FE1 4f1- -0.0002 -0.0028 0.0010 0.0026 0.0008 0.0010 0.0018 0.0012 -0.0012 -0.0001 15 FE2 2py 0.0078 0.0119 -0.0187 -0.0020 0.0062 0.0073 0.0027 0.0046 0.0041 -0.0002 16 FE2 2py 0.0582 0.0890 -0.1420 -0.0150 0.0470 0.0557 0.0208 0.0357 0.0321 -0.0012 17 FE2 2py 0.0308 0.0549 0.0973 0.0103 -0.0358 -0.0340 -0.0351 -0.0346 -0.0206 0.0014 18 FE2 2py -0.3458 -1.9210 -0.4417 0.2051 0.0632 -0.0783 0.3466 -0.1563 0.1373 0.0222 19 FE2 2py -0.7592 -0.7059 0.6127 -0.2308 -0.2895 -0.2245 -0.2208 0.0624 -0.3705 -0.0247 20 FE2 3d2- -0.0298 0.0209 0.0301 -0.2099 -0.3914 0.2312 0.2077 0.0720 0.0402 0.0023 21 FE2 3d2- 0.0118 -0.0184 -0.2113 0.4541 0.9781 -0.5240 -0.4923 -0.1876 -0.0840 -0.0043 22 FE2 3d2- 0.2264 -0.1176 0.1530 -0.3304 -1.4438 0.3687 0.1847 0.5020 0.5792 0.0392 23 FE2 3d1- 0.0395 -0.0198 -0.2111 -0.1601 -0.2253 -0.1544 -0.3727 -0.0747 0.1027 0.0112 24 FE2 3d1- 0.0205 0.0539 0.6792 0.3971 0.4531 0.3211 0.8877 0.1737 -0.2707 -0.0304 25 FE2 3d1- -1.6071 -1.7087 -1.0058 -0.2989 -0.6510 0.1082 -0.3196 0.2146 0.6241 0.0556 26 FE2 4f3- -0.0004 0.0001 -0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0002 0.0006 -0.0037 27 FE2 4f2- -0.0013 -0.0012 -0.0020 0.0009 0.0014 0.0010 0.0016 0.0009 0.0035 0.0004 28 FE2 4f1- 0.0022 0.0022 0.0022 0.0011 -0.0006 0.0013 -0.0028 0.0003 0.0008 0.0002 29 H23 1s -0.0254 0.0119 -0.1495 -0.2242 0.1370 -0.1136 -0.3257 1.2429 -0.7911 -0.1002 30 H23 1s 0.4002 -0.2419 0.1516 0.3740 0.2048 0.6341 0.8556 -2.7643 1.9870 0.2471 31 O1 2py -0.0501 -0.0092 -0.0704 -0.1865 -0.0422 -0.0896 0.0533 -0.0178 -0.0284 -0.0040 32 O1 2py -0.1922 -0.0329 0.0806 0.1865 0.0207 0.0551 -0.0727 0.0012 -0.0243 -0.0110 33 O1 2py -0.5213 0.0794 -0.2066 -0.0219 0.9286 0.4711 -0.2919 -0.2830 0.1820 0.1625 34 O1 3d2- 0.0019 -0.0098 -0.0122 -0.0363 -0.0341 -0.0473 0.0197 0.0039 0.0059 0.0049 35 O1 3d1- 0.0077 0.0075 -0.0192 0.0041 -0.0318 0.0399 -0.0260 0.0043 -0.0027 0.0145 36 O23 1s 0.0527 -0.0730 -0.0163 -0.0279 0.0136 -0.0764 -0.1991 0.1132 -0.1068 -0.0107 37 O23 1s -1.0662 1.1355 -0.3278 -0.2635 0.2274 -0.0115 -0.1158 0.2559 -0.1843 -0.0177 38 O23 2px 0.0587 0.0034 0.1121 0.2181 0.0528 0.1492 -0.0039 0.1682 -0.1481 -0.0037 39 O23 2px 0.1985 0.1321 -0.0353 -0.0640 -0.0624 0.0195 0.2864 -0.2176 0.3270 -0.0072 40 O23 2px 1.5838 -0.8391 0.2455 0.0088 -0.7815 -0.1306 0.7583 -0.6676 0.6150 0.3116 41 O23 2py 0.0133 -0.0347 0.0541 0.0077 -0.0029 0.0765 0.1066 0.2398 -0.2617 -0.0247 42 O23 2py -0.0370 0.1448 0.0960 0.2550 -0.0614 0.1448 0.3434 -0.3525 0.4493 0.0588 43 O23 2py 1.6479 -1.1063 0.0307 -0.0095 0.5238 0.7273 0.7341 -1.7662 1.5057 0.0418 44 O23 2pz 0.0208 0.2353 -0.0835 0.0762 0.0034 -0.2096 -0.1553 -0.1179 0.0243 0.0061 45 O23 2pz 0.1063 0.7953 -0.0541 0.0347 -0.0740 -0.0457 -0.1672 -0.1845 0.2661 0.0283 46 O23 2pz -0.9169 0.9682 -0.6845 0.2856 -0.8141 0.9511 -0.3267 0.4358 0.3879 0.0293 47 O23 3d2- -0.0053 0.0070 -0.0393 -0.0628 -0.0035 -0.0594 -0.0525 0.1659 -0.0853 -0.0172 48 O23 3d1- -0.0037 -0.0053 0.0285 -0.0118 -0.0090 0.0730 0.0621 0.0582 -0.0401 -0.0194 49 O23 3d0 0.0203 -0.0078 0.0053 0.0253 0.0368 0.0352 -0.0437 -0.0972 0.0730 0.0087 50 O23 3d1+ -0.0106 -0.0117 0.0385 -0.0115 0.0313 -0.0036 0.0657 0.0294 -0.0237 0.0223 51 O23 3d2+ 0.0050 -0.0141 0.0090 -0.0053 -0.0367 -0.0195 0.0528 -0.0913 0.0557 -0.0005 52 N12 1s -0.0164 0.0869 0.0306 -0.1276 0.0869 0.0181 -0.0114 -0.0233 0.0205 0.0023 53 N12 2px -0.0918 0.0342 -0.1074 0.4219 -0.2774 0.0483 -0.0783 0.2302 0.0497 -0.2316 54 N12 2px -1.0113 0.0923 0.0882 -0.4508 0.2857 0.3508 -0.2123 -0.2185 0.1444 0.1415 55 N12 2py -0.0077 0.0670 -0.1288 0.5060 -0.3841 -0.0556 0.0177 0.1959 -0.2010 0.1010 56 N12 2py 0.2860 -0.1404 0.3538 -1.1054 0.5433 0.2194 -0.1087 -0.1368 0.1568 -0.0483 57 N12 2pz -0.0161 0.1058 -0.1726 0.4772 -0.2807 -0.1827 0.0786 0.0496 -0.2320 -0.0113 58 N12 2pz 0.9147 0.5737 0.3382 -0.9202 0.5625 -0.0212 0.0352 -0.2068 0.1295 0.0031 59 N3 2py 0.0755 0.0104 0.0290 -0.1096 0.0491 -0.0635 0.0697 -0.0969 -0.1090 -0.1118 60 N3 2py 1.0242 -0.1311 0.1031 -0.1658 0.0274 -0.1971 0.1345 0.1136 -0.0674 0.0334 61 N45 1s -0.0740 -0.0424 -0.1442 -0.0119 0.0454 0.0284 0.0269 0.0020 0.0190 0.0004 62 N45 2px -0.0241 0.0273 0.4793 0.0753 -0.0594 -0.2397 -0.2125 0.4377 0.5137 0.9935 63 N45 2px 0.3793 0.1739 -0.5117 0.1092 0.5365 -0.0145 0.0880 -0.5194 -0.4599 -0.7601 64 N45 2py -0.0365 -0.0367 0.5577 0.0451 -0.1941 -0.3022 -0.2938 0.1167 -0.0432 -0.5470 65 N45 2py 0.5082 -0.1554 -1.2558 -0.0198 0.4006 0.0631 0.0847 -0.1752 0.2405 0.4310 66 N45 2pz 0.1227 0.0095 -0.5334 0.0333 0.2113 0.1088 0.3618 0.5848 0.4777 0.0431 67 N45 2pz 0.2695 0.5469 1.1266 0.0671 -0.1025 -0.1491 -0.1144 -0.4130 -0.6870 -0.0638 68 N6 2py -0.0032 -0.0332 -0.1329 -0.0404 -0.0451 0.0578 0.0301 -0.2681 -0.5902 0.5318 69 N6 2py -0.0868 -0.2100 -0.1835 -0.1039 -0.2639 0.0443 -0.0301 0.3233 0.6091 -0.3912 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2558 1.2670 1.2972 1.3081 1.3199 1.3236 1.3445 1.4180 1.4689 2.1946 1 FE1 2py 0.0024 -0.0003 -0.0080 -0.0093 0.0041 0.0036 0.0074 -0.0370 0.0165 -0.0441 2 FE1 2py 0.0184 -0.0025 -0.0608 -0.0713 0.0317 0.0274 0.0565 -0.2845 0.1265 -0.3499 3 FE1 2py -0.0072 0.0027 0.0604 0.0919 -0.0407 -0.0345 -0.0364 0.2416 -0.0732 0.4300 4 FE1 2py -0.1499 -0.0139 -0.2841 -0.4931 0.2248 0.2117 -0.0071 -0.8535 -0.9039 -0.9794 5 FE1 2py 0.0987 0.0282 0.2226 -0.2139 0.0260 -0.3007 -0.1353 -0.0687 0.1868 -0.2764 6 FE1 3d2- -0.0215 -0.0069 -0.2040 -0.1571 0.0115 -0.1301 0.1139 0.0344 -0.0185 -0.0228 7 FE1 3d2- 0.0168 0.0157 0.5070 0.4750 -0.0680 0.3063 -0.2840 0.1835 0.0861 0.1067 8 FE1 3d2- 0.4367 -0.0579 -1.0276 -0.0868 -0.0074 0.3883 0.3957 -0.1557 0.5450 0.1791 9 FE1 3d1- -0.1477 -0.0073 -0.1401 -0.3303 0.1204 -0.0712 0.1681 0.0430 0.0664 -0.0565 10 FE1 3d1- 0.3134 0.0189 0.3619 0.9027 -0.3576 0.0661 -0.3983 0.2658 -0.1394 0.2464 11 FE1 3d1- -0.3152 0.0256 0.6613 -0.2521 0.1744 -0.3579 0.2394 0.2269 0.5921 0.2238 12 FE1 4f3- -0.0002 0.0102 0.0003 -0.0005 -0.0011 0.0006 0.0007 0.0002 0.0003 -0.0005 13 FE1 4f2- 0.0004 -0.0002 0.0045 0.0029 0.0011 0.0057 -0.0031 0.0128 0.0039 0.0092 14 FE1 4f1- 0.0009 0.0001 0.0015 0.0026 -0.0020 -0.0026 -0.0041 0.0098 -0.0088 0.0090 15 FE2 2py 0.0020 0.0001 -0.0099 -0.0052 0.0020 0.0029 0.0109 -0.0383 0.0171 0.1229 16 FE2 2py 0.0153 0.0009 -0.0769 -0.0407 0.0157 0.0229 0.0846 -0.2989 0.1344 0.9918 17 FE2 2py -0.0061 0.0000 0.0712 0.0264 -0.0157 -0.0433 -0.0829 0.2808 -0.1978 -1.2461 18 FE2 2py -0.0036 -0.0125 0.0726 0.1605 -0.0085 0.1825 0.0563 -0.0259 1.2504 1.2800 19 FE2 2py -0.2686 0.0007 -0.2569 -0.0278 -0.0584 -0.1618 0.1377 -0.1509 -0.0479 0.4029 20 FE2 3d2- -0.0093 0.0010 0.0057 -0.0139 -0.0009 -0.0577 0.0573 -0.0024 0.0515 0.0413 21 FE2 3d2- 0.0446 -0.0017 0.0149 0.0523 -0.0093 0.1408 -0.2161 0.1155 -0.2910 -0.0967 22 FE2 3d2- -0.0410 -0.0094 0.3255 -0.5103 0.3710 0.0836 0.4150 -0.3564 -0.0362 -0.4912 23 FE2 3d1- -0.0276 0.0014 0.0350 0.0095 -0.0178 -0.0657 -0.0200 0.0439 -0.0469 -0.0057 24 FE2 3d1- 0.0470 -0.0056 -0.1456 -0.0305 0.0608 0.2359 0.1150 -0.2836 0.3729 0.0208 25 FE2 3d1- -0.1609 0.0010 0.5040 -0.0158 0.1178 0.0156 0.0774 0.2526 0.6112 0.4335 26 FE2 4f3- -0.0004 0.0080 0.0000 0.0004 0.0008 0.0000 0.0001 0.0003 0.0003 -0.0002 27 FE2 4f2- 0.0018 0.0001 -0.0010 0.0023 -0.0024 -0.0054 0.0033 -0.0062 0.0172 0.0099 28 FE2 4f1- -0.0029 0.0000 0.0006 -0.0003 -0.0010 -0.0047 -0.0011 0.0123 -0.0090 -0.0043 29 H23 1s 0.1409 0.0106 -0.3852 -0.6838 0.2203 -0.2350 0.5140 -0.2893 0.2367 -0.1355 30 H23 1s -0.5308 -0.0455 0.4102 0.9067 -0.1843 0.9853 -0.9892 -1.3405 0.2793 -0.4848 31 O1 2py -0.0057 -0.6009 -0.0029 -0.2423 0.1738 0.6947 -0.0443 0.1858 0.0178 0.0115 32 O1 2py 0.0123 0.8105 0.0762 0.3814 -0.3012 -1.0948 0.0617 -0.2123 -0.0763 -0.0244 33 O1 2py -0.1832 -0.5724 0.1633 0.2633 0.0658 0.3052 -0.4720 0.4671 -0.2428 0.0063 34 O1 3d2- 0.0131 0.0114 0.0020 0.0443 -0.0247 -0.0573 -0.0082 -0.0060 -0.0186 -0.2196 35 O1 3d1- -0.0045 0.0026 0.0184 -0.0131 -0.0043 0.0135 -0.0004 -0.0050 -0.0210 -0.3442 36 O23 1s 0.0467 0.0144 0.0888 0.1047 -0.0788 -0.1528 -0.0596 0.0955 -0.0123 0.5124 37 O23 1s -0.1191 0.0137 -0.1655 -0.3609 0.0605 -0.2506 0.0230 0.3361 -0.1464 0.9249 38 O23 2px -0.0309 -0.9720 0.0901 0.0164 -0.3811 -0.7523 0.0920 0.4362 -0.2321 0.0924 39 O23 2px -0.0613 1.2757 -0.4484 -0.4923 0.7072 1.2188 0.0875 -1.0403 0.5805 -0.2739 40 O23 2px 0.0706 -1.0196 -0.0850 0.1695 0.1718 0.0626 0.1018 -0.5814 0.2486 -0.2179 41 O23 2py -0.0574 0.5626 -0.0736 -0.2292 0.2325 0.0529 0.0187 1.1554 -0.3685 0.1800 42 O23 2py -0.0887 -0.7669 -0.3398 -0.3636 -0.0401 -0.0477 0.3341 -2.2675 0.8608 -0.5159 43 O23 2py -0.2730 0.5126 0.2040 0.5556 -0.1514 0.9627 -0.6470 -0.0255 -0.0961 -0.3856 44 O23 2pz -0.1193 -0.0025 -0.0531 0.2367 -0.1074 -0.0528 0.2216 0.5285 1.2801 0.0105 45 O23 2pz 0.0608 -0.0041 -0.1710 -0.9108 0.3203 -0.1123 -0.2379 -0.9450 -2.4662 -0.4686 46 O23 2pz -0.6826 0.0312 0.8741 0.2890 0.1062 -0.0745 0.5351 0.3385 0.6808 -1.2043 47 O23 3d2- 0.0361 -0.0081 -0.0452 -0.0534 0.0026 -0.0208 0.0507 -0.1029 0.0345 -0.1769 48 O23 3d1- 0.0267 -0.0004 0.0581 0.0886 -0.0052 0.0403 -0.0305 0.0163 0.1696 -0.4722 49 O23 3d0 -0.0138 -0.0022 0.0480 0.0684 -0.0134 0.0617 -0.0748 0.0716 -0.0517 0.0567 50 O23 3d1+ 0.0216 0.0033 0.0209 0.0474 -0.0432 0.0209 -0.0098 0.0150 0.1200 0.1037 51 O23 3d2+ -0.0066 -0.0149 0.0355 0.0692 -0.0587 -0.0474 -0.0343 0.0519 -0.0419 -0.1443 52 N12 1s -0.0121 0.0000 -0.0110 0.0183 -0.0128 -0.0164 0.0081 0.0176 -0.0166 0.0020 53 N12 2px 0.1967 -0.1943 -0.7045 0.7021 0.6235 0.0213 -0.1627 0.0055 -0.0721 -0.0205 54 N12 2px -0.2436 0.2144 0.8404 -0.3954 -0.5363 -0.1670 0.0120 -0.0317 -0.2380 0.0008 55 N12 2py 0.1392 0.1069 0.0290 -0.4002 -0.5429 0.1520 -0.7790 -0.0579 0.1759 0.0090 56 N12 2py -0.0803 -0.1083 0.0785 0.7244 0.2838 -0.0544 0.6422 0.1488 -0.3100 -0.0053 57 N12 2pz -0.0374 0.0187 0.8574 0.1723 0.2553 0.1525 0.6701 -0.0988 -0.0973 -0.0038 58 N12 2pz 0.1190 -0.0294 -0.8520 0.0652 -0.2498 0.2084 -0.6738 -0.0007 -0.2204 -0.0472 59 N3 2py -0.0932 -0.0722 0.3392 -0.1878 0.6185 -0.3511 -0.4786 -0.0439 0.1717 0.0226 60 N3 2py 0.1619 0.0693 -0.4698 0.2277 -0.4884 0.4301 0.4861 0.1115 0.0330 -0.0043 61 N45 1s 0.0114 0.0007 0.0130 0.0121 -0.0072 -0.0088 -0.0111 0.0187 0.0009 -0.0016 62 N45 2px 0.0362 -0.0361 0.0992 0.0014 0.2396 -0.0055 -0.0443 0.0267 0.0124 0.0444 63 N45 2px 0.0397 0.0910 -0.1545 0.2144 -0.3785 -0.0709 -0.0857 0.1162 0.0649 0.1301 64 N45 2py -0.8702 0.0173 -0.0542 0.0419 -0.1297 0.1287 -0.0504 -0.1069 -0.0654 0.0659 65 N45 2py 0.8929 -0.0480 0.1495 -0.0009 0.0995 -0.1662 -0.0586 0.2676 -0.0121 -0.0762 66 N45 2pz -0.7942 0.0014 0.1106 0.1528 -0.0545 0.0348 -0.1456 0.0088 -0.0118 -0.0575 67 N45 2pz 0.6361 0.0036 -0.3534 -0.1664 -0.0202 -0.1724 0.1708 -0.1741 -0.2688 -0.0865 68 N6 2py -0.4178 -0.0195 -0.1977 0.1651 0.0317 -0.0017 -0.0283 -0.0805 -0.0398 -0.0042 69 N6 2py 0.3713 0.0460 0.2824 -0.3223 0.0856 0.0499 0.0875 0.0385 -0.0677 -0.1538 Orbital 51 52 Energy 2.2416 2.2472 1 FE1 2py 0.0018 -0.0137 2 FE1 2py 0.0140 -0.1085 3 FE1 2py -0.0167 0.1312 4 FE1 2py -0.0756 0.2427 5 FE1 2py -0.0157 0.0480 6 FE1 3d2- -0.0025 0.0010 7 FE1 3d2- 0.0197 -0.0535 8 FE1 3d2- 0.0302 -0.1021 9 FE1 3d1- 0.0085 -0.0344 10 FE1 3d1- -0.0031 0.0165 11 FE1 3d1- 0.0716 -0.2838 12 FE1 4f3- -0.0078 -0.0019 13 FE1 4f2- 0.0027 -0.0096 14 FE1 4f1- 0.0016 -0.0065 15 FE2 2py 0.0109 -0.0427 16 FE2 2py 0.0881 -0.3449 17 FE2 2py -0.1082 0.4216 18 FE2 2py 0.0664 -0.2189 19 FE2 2py 0.0153 -0.0461 20 FE2 3d2- -0.0009 0.0018 21 FE2 3d2- 0.0098 -0.0381 22 FE2 3d2- 0.0008 -0.0103 23 FE2 3d1- -0.0047 0.0143 24 FE2 3d1- 0.0012 0.0141 25 FE2 3d1- 0.0010 0.0219 26 FE2 4f3- -0.0037 -0.0009 27 FE2 4f2- -0.0022 0.0093 28 FE2 4f1- 0.0016 -0.0074 29 H23 1s -0.0142 0.0742 30 H23 1s 0.0522 -0.2094 31 O1 2py 0.0080 0.0142 32 O1 2py 0.0105 -0.0552 33 O1 2py -0.1375 0.0708 34 O1 3d2- 0.6694 -0.2722 35 O1 3d1- 0.0034 0.0601 36 O23 1s -0.2672 1.0911 37 O23 1s -0.3752 1.5188 38 O23 2px 0.0400 -0.1015 39 O23 2px -0.0459 0.2182 40 O23 2px -0.1573 -0.2073 41 O23 2py 0.0275 -0.1631 42 O23 2py -0.0610 0.2719 43 O23 2py 0.1339 -0.0575 44 O23 2pz 0.0047 -0.0141 45 O23 2pz -0.0336 0.0975 46 O23 2pz -0.0347 0.0910 47 O23 3d2- -0.4082 -0.7799 48 O23 3d1- -0.0152 -0.0551 49 O23 3d0 0.1774 -0.7849 50 O23 3d1+ 0.0452 -0.0613 51 O23 3d2+ -0.9390 -0.3315 52 N12 1s 0.0003 -0.0011 53 N12 2px -0.0135 -0.0016 54 N12 2px 0.0365 0.0099 55 N12 2py 0.0140 -0.0277 56 N12 2py -0.0346 0.0518 57 N12 2pz 0.0083 -0.0372 58 N12 2pz -0.0385 0.1616 59 N3 2py -0.0035 -0.0172 60 N3 2py 0.0185 0.0321 61 N45 1s 0.0006 -0.0026 62 N45 2px -0.0087 -0.0224 63 N45 2px 0.0405 -0.0051 64 N45 2py 0.0187 -0.0421 65 N45 2py -0.0331 0.0379 66 N45 2pz -0.0132 0.0543 67 N45 2pz 0.0152 -0.0716 68 N6 2py -0.0067 -0.0079 69 N6 2py 0.0140 0.0401 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 22 u2duuu uuuu 0.469959 0.220862 27 u2uduu uuuu 0.270743 0.073302 38 u2uudu uuuu 0.386265 0.149200 79 u2uuud uuuu -0.299675 0.089805 80 u2uuuu duuu -0.365361 0.133488 81 u2uuuu uduu 0.308229 0.095005 83 u2uuuu uudu 0.357655 0.127917 86 u2uuuu uuud -0.315529 0.099558 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.11 1.08 Integral section 0.00 0.00 Orbital transfm. 0.19 0.49 3-part. density 5.12 5.32 Integral section 1.36 2.59 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 460 472 Cond nr: .92E+10 .53E+11 CPU sec: 1746.2 1717.8 3464.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .25E+07 .18E+07 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .74E+06 .76E+04 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 500 492 Cond nr: .40E+11 .10E+10 CPU sec: 1860.3 1684.9 3545.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .18E+07 .21E+07 CPU sec: 3.3 2.2 5.5 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .29E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .29E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .33E+07 .11E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.9 1.4 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3610.1 3405.1 7015.2 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7915970 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000741-0.050022-0.004367-0.185474-0.137082-0.106939-0.190450-0.774219-1.447812 0.013342 2 0.000724-0.050316-0.004442-0.185052-0.137437-0.107321-0.190626-0.774549-1.449018 0.003424 3 0.000721-0.050290-0.004444-0.185077-0.137367-0.107324-0.190618-0.774473-1.448872 0.000991 4 0.000722-0.050264-0.004443-0.185114-0.137359-0.107331-0.190607-0.774455-1.448852 0.000379 5 0.000723-0.050265-0.004442-0.185116-0.137374-0.107332-0.190606-0.774468-1.448880 0.000629 6 0.000721-0.050273-0.004443-0.185100-0.137355-0.107327-0.190610-0.774453-1.448840 0.000918 7 0.000722-0.050267-0.004442-0.185112-0.137366-0.107331-0.190607-0.774461-1.448865 0.000051 8 0.000722-0.050267-0.004442-0.185111-0.137366-0.107331-0.190607-0.774461-1.448864 0.000005 9 0.000722-0.050267-0.004442-0.185111-0.137366-0.107331-0.190607-0.774461-1.448864 0.000001 10 0.000722-0.050267-0.004442-0.185111-0.137366-0.107331-0.190607-0.774461-1.448864 0.000002 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00035722 0.00036503 0.00072225 VJTIP 0.00001466 0.00001007 0.00002473 VJTIM -0.01489019 -0.03540205 -0.05029224 ATVX -0.00345055 -0.00099189 -0.00444244 AIVX -0.10537426 -0.07973658 -0.18511084 VJAIP -0.04087961 -0.03397779 -0.07485740 VJAIM -0.03399625 -0.02851230 -0.06250855 BVATP -0.01581629 -0.00561928 -0.02143557 BVATM -0.03401449 -0.05188054 -0.08589503 BJATP -0.05718906 -0.03132431 -0.08851337 BJATM -0.06688782 -0.03520615 -0.10209397 BJAIP -0.31643625 -0.18715049 -0.50358674 BJAIM -0.12577187 -0.14510273 -0.27087459 Summed: -0.81433475 -0.63452900 -1.44886376 Reference energy: -303.6038201949 E2 (Non-variational): -1.4488637570 Shift correction: -0.0257264278 E2 (Variational): -1.4745901848 Total energy: -305.0784103797 Residual norm: 0.0000000136 Reference weight: 0.73210 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1117730356 One Inactive Excited: -0.3749959313 Two Inactive Excited: -0.9620947900 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.40852494 -0.00000204 -0.00000336 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.40602122 -0.00000033 -0.00000034 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.39588763 0.00000510 0.00000595 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.34789203 -0.00000291 -0.00000286 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.32954748 0.00000289 0.00000360 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.28756378 0.00000149 0.00000144 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.27782569 -0.00000038 -0.00000075 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.27727358 0.00000106 0.00000156 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.26442496 0.00000154 0.00000156 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.24065036 0.00000471 0.00000453 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.23195626 -0.00000434 -0.00000564 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.22742839 -0.00000137 -0.00000175 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.22476814 -0.00000061 -0.00000077 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.21018559 -0.00000663 -0.00000751 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.20869062 0.00000394 0.00000577 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.20658307 -0.00000447 -0.00000604 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.19664502 -0.00000150 -0.00000106 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.18728197 -0.00000469 -0.00000483 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.18714447 -0.00000275 -0.00000324 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.18542035 0.00000070 0.00000072 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.18353813 0.00000080 0.00000113 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.18155966 0.00000046 0.00000100 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.17353431 -0.00000083 -0.00000036 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.16171943 -0.00000217 -0.00000227 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.15870130 -0.00001786 -0.00001850 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.15613696 0.00000845 0.00000806 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.14331843 -0.00000273 -0.00000217 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.13842309 0.00002599 0.00001977 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.13836356 -0.00004600 -0.00003705 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.13830541 -0.00004029 -0.00003205 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.13792762 -0.00002203 -0.00001719 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.13723568 -0.00000364 -0.00000308 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.13660199 -0.00000063 -0.00000037 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.13619233 -0.00000366 -0.00000304 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.13425871 -0.00000393 -0.00000281 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.13288477 -0.00000083 -0.00000103 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.13029569 0.00000120 0.00000086 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.11922610 0.00000132 0.00000097 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.11805356 -0.00000124 -0.00000100 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.11709315 0.00000048 0.00000045 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.11625643 0.00000064 0.00000034 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.11548314 0.00000202 0.00000136 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.11278682 0.00000099 0.00000102 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.11000243 0.00000511 0.00000364 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.10650743 -0.00000872 -0.00000608 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.09913035 -0.00000197 -0.00000092 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.09286763 0.00000797 0.00000446 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.08853555 -0.00000398 -0.00000208 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.08745763 -0.00000887 -0.00000406 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.08653965 0.00000078 0.00000039 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.08163792 0.00000245 0.00000081 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.07600891 0.00000514 0.00000210 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.07356310 0.00000237 0.00000098 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.07283609 -0.00000733 -0.00000536 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.07142207 -0.00001638 -0.00000805 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.07109147 0.00000694 0.00000447 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.06989807 0.00000748 0.00000205 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.06953922 -0.00000747 -0.00000188 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.06882478 0.00001703 0.00000421 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.06861744 -0.00005331 -0.00001971 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.06813542 -0.00001446 -0.00000580 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.06759180 -0.00001965 -0.00000697 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.06747693 0.00003327 0.00001253 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.06738866 0.00015380 0.00005755 0.00000001 VJTU 1 Mu1.0065 In1.007 -0.06720776 -0.00006843 -0.00002607 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.06696610 0.00003278 0.00001227 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.06566096 -0.00000324 -0.00000142 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.06488574 0.00000289 0.00000236 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.06345199 -0.00001548 -0.00000559 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.06114934 0.00000531 0.00000249 0.00000000 VJTU 1 Mu1.0071 In1.007 -0.05893174 -0.00000255 -0.00000096 0.00000000 VJTU 1 Mu1.0072 In1.007 -0.05354267 0.00000019 -0.00000013 0.00000000 VJTU 1 Mu1.0073 In1.007 -0.04996943 0.00001637 0.00000452 0.00000000 VJTU 1 Mu1.0074 In1.007 -0.04893779 -0.00002731 -0.00000732 0.00000000 VJTU 1 Mu1.0075 In1.007 -0.04714526 -0.00002752 -0.00000712 0.00000000 VJTU 1 Mu1.0076 In1.007 -0.04706729 0.00001548 0.00000419 0.00000000 VJTU 1 Mu1.0077 In1.007 -0.04434153 0.00000046 0.00000006 0.00000000 VJTU 1 Mu1.0078 In1.007 -0.03379391 0.00000350 0.00000084 0.00000000 VJTU 1 Mu1.0079 In1.007 -0.03083006 -0.00000423 -0.00000096 0.00000000 VJTU 1 Mu1.0080 In1.007 -0.02609194 -0.00000183 -0.00000031 0.00000000 VJTU 1 Mu1.0081 In1.007 -0.02196199 -0.00000449 -0.00000059 0.00000000 VJTU 1 Mu1.0082 In1.007 -0.02118205 0.00000335 0.00000049 0.00000000 VJTU 1 Mu1.0083 In1.007 -0.01912308 0.00000035 -0.00000001 0.00000000 VJTU 1 Mu1.0084 In1.007 -0.01872803 0.00000143 0.00000030 0.00000000 VJTU 1 Mu1.0085 In1.007 -0.01518192 -0.00000024 0.00000008 0.00000000 VJTU 1 Mu1.0086 In1.007 -0.00601274 0.00000592 0.00000021 0.00000000 VJTU 1 Mu1.0087 In1.007 -0.00348128 -0.00000077 0.00000000 0.00000000 VJTU 1 Mu1.0088 In1.007 0.00005146 0.00002237 -0.00000001 0.00000000 VJTU 1 Mu1.0089 In1.007 0.00076879 0.00000026 0.00000000 0.00000000 VJTU 1 Mu1.0090 In1.007 0.00085515 0.00002854 -0.00000016 0.00000000 VJTU 1 Mu1.0091 In1.007 0.00431103 -0.00000564 0.00000018 0.00000000 VJTU 1 Mu1.0092 In1.007 0.00734986 -0.00000074 0.00000001 0.00000000 VJTU 1 Mu1.0093 In1.007 0.01603002 -0.00000149 -0.00000003 0.00000000 VJTU 1 Mu1.0094 In1.007 0.01879672 -0.00000658 0.00000144 0.00000000 VJTU 1 Mu1.0095 In1.007 0.02014055 0.00004007 -0.00000775 0.00000000 VJTU 1 Mu1.0096 In1.007 0.02057113 -0.00000688 0.00000078 0.00000000 VJTU 1 Mu1.0097 In1.007 0.02078289 0.00000206 0.00000077 0.00000000 VJTU 1 Mu1.0098 In1.007 0.02266954 0.00005071 -0.00000849 0.00000000 VJTU 1 Mu1.0099 In1.007 0.02390239 -0.00004391 0.00000967 0.00000000 VJTU 1 Mu1.0100 In1.007 0.03326337 0.00000220 -0.00000046 0.00000000 VJTU 1 Mu1.0101 In1.007 0.04407804 -0.00000598 0.00000184 0.00000000 VJTU 1 Mu1.0102 In1.007 0.06595118 -0.00003269 0.00001549 0.00000000 VJTU 1 Mu1.0103 In1.007 0.06669317 0.00001668 -0.00000639 0.00000000 VJTU 1 Mu1.0104 In1.007 0.06829911 -0.00000043 0.00000035 0.00000000 VJTU 1 Mu1.0105 In1.007 0.06948197 -0.00007099 0.00003077 0.00000000 VJTU 1 Mu1.0106 In1.007 0.06970140 -0.00002123 0.00001102 0.00000000 VJTU 1 Mu1.0107 In1.007 0.07025284 -0.00000801 0.00000292 0.00000000 VJTU 1 Mu1.0108 In1.007 0.07180278 -0.00005403 0.00002283 0.00000000 VJTU 1 Mu1.0109 In1.007 0.07616798 0.00001868 -0.00001115 0.00000000 VJTU 1 Mu1.0110 In1.007 0.07932419 -0.00000591 0.00000347 0.00000000 VJTU 1 Mu1.0111 In1.007 0.09033678 -0.00000182 0.00000311 0.00000000 VJTU 1 Mu1.0112 In1.007 0.09186417 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In2.003 In1.014 0.09755455 -0.00000582 -0.00001349 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 0.14479482 0.00000024 -0.00000546 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.15961701 -0.00001162 0.00000266 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.014 0.22411172 0.00001374 -0.00001827 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.014 0.22471811 0.00002655 -0.00003287 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.014 0.22652165 -0.00010574 0.00012092 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.014 0.27145665 0.00011612 -0.00016547 -0.00000002 VJTIP 2 Mu2.0016 In2.003 In1.014 0.27196869 0.00001878 -0.00003529 0.00000000 VJTIP 2 Mu2.0017 In2.003 In1.014 0.27577931 -0.00046452 0.00063985 -0.00000030 VJTIP 2 Mu2.0018 In2.003 In1.014 0.28216335 0.00012754 -0.00016589 -0.00000002 VJTIP 2 Mu2.0019 In2.003 In1.014 0.29168600 -0.00003177 0.00003872 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.014 0.29574001 -0.00012120 0.00017904 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.015 -0.24536720 0.00000268 0.00001956 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.015 -0.23145425 -0.00003386 -0.00004571 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.015 -0.20534449 0.00001401 0.00001192 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.015 -0.19466825 -0.00003363 -0.00003448 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.015 -0.17448214 0.00003137 0.00000852 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.015 -0.14462312 0.00002392 0.00001367 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.015 -0.12900061 0.00000223 0.00000359 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.015 -0.05986582 0.00000815 0.00000293 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.015 0.08081773 0.00000076 0.00000379 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.015 0.12805800 -0.00001529 0.00001396 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.015 0.14288019 0.00002304 -0.00001568 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.015 0.20737490 0.00020611 -0.00024274 -0.00000005 VJTIP 2 Mu2.0013 In2.003 In1.015 0.20798129 -0.00014354 0.00017074 -0.00000002 VJTIP 2 Mu2.0014 In2.003 In1.015 0.20978483 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In2.003 In1.016 -0.15841537 -0.00000931 -0.00000895 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.08928059 0.00001326 0.00000629 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 0.05140297 -0.00000674 0.00000086 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 0.09864324 0.00000258 0.00000204 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 0.11346543 -0.00001525 0.00001351 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 0.17796014 -0.00008772 0.00009505 -0.00000001 VJTIP 2 Mu2.0013 In2.003 In1.016 0.17856653 0.00002599 -0.00002689 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.18037007 -0.00009890 0.00010803 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.016 0.22530508 0.00023188 -0.00029003 -0.00000007 VJTIP 2 Mu2.0016 In2.003 In1.016 0.22581711 -0.00014544 0.00018121 -0.00000003 VJTIP 2 Mu2.0017 In2.003 In1.016 0.22962773 -0.00032718 0.00039573 -0.00000013 VJTIP 2 Mu2.0018 In2.003 In1.016 0.23601177 0.00006075 -0.00007659 0.00000000 VJTIP 2 Mu2.0019 In2.003 In1.016 0.24553442 -0.00026112 0.00034761 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0.06809223 -0.00000742 0.00000254 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.017 0.08291442 0.00000439 -0.00000249 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.017 0.14740913 0.00010535 -0.00009749 -0.00000001 VJTIP 2 Mu2.0013 In2.003 In1.017 0.14801552 -0.00006269 0.00006147 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.017 0.14981906 -0.00010950 0.00011126 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.017 0.19475407 -0.00018288 0.00019963 -0.00000004 VJTIP 2 Mu2.0016 In2.003 In1.017 0.19526611 0.00033825 -0.00040047 -0.00000014 VJTIP 2 Mu2.0017 In2.003 In1.017 0.19907672 -0.00018563 0.00022293 -0.00000004 VJTIP 2 Mu2.0018 In2.003 In1.017 0.20546076 0.00012911 -0.00016187 -0.00000002 VJTIP 2 Mu2.0019 In2.003 In1.017 0.21498342 0.00034049 -0.00042039 -0.00000014 VJTIP 2 Mu2.0020 In2.003 In1.017 0.21903743 -0.00000101 0.00000784 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.017 0.26488202 0.00013264 -0.00019859 -0.00000003 VJTIP 2 Mu2.0022 In2.003 In1.017 0.26812327 -0.00011646 0.00017175 -0.00000002 VJTIP 2 Mu2.0023 In2.003 In1.017 0.29791484 -0.00001953 0.00004632 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.007 -0.08629417 -0.00001803 -0.00001204 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 -0.07238122 0.00000693 0.00000346 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 -0.04627146 -0.00002096 -0.00000603 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 -0.03559521 0.00000717 0.00000275 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 -0.01540910 -0.00002205 -0.00000251 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.01444991 0.00003861 -0.00000500 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.03007243 -0.00000273 0.00000128 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.09920721 0.00001407 -0.00001657 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.23989077 0.00005714 -0.00005983 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.007 0.28713103 0.00000617 0.00000224 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 -0.10296559 -0.00001096 0.00000199 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 -0.08905264 0.00000978 0.00000849 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 -0.06294288 -0.00000750 -0.00000876 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 -0.05226664 0.00000019 -0.00000454 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.008 -0.03208053 -0.00002090 -0.00000164 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.008 -0.00222151 0.00002134 -0.00000077 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.008 0.01340100 -0.00000464 0.00000033 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.008 0.08253578 0.00000551 -0.00000475 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.008 0.22321934 0.00004351 -0.00004799 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.008 0.27045961 0.00000587 -0.00000741 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.008 0.28528180 0.00001338 -0.00001575 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.009 -0.66926456 0.00001602 0.00001241 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.009 -0.65535161 -0.00000976 -0.00000878 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.009 -0.62924186 0.00000922 0.00000838 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.009 -0.61856561 0.00001656 0.00002062 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.009 -0.59837950 0.00003784 0.00003883 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.009 -0.56852049 -0.00005738 -0.00005857 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.009 -0.55289797 0.00001481 0.00002979 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.009 -0.48376319 -0.00000720 -0.00005978 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.009 -0.34307963 -0.00008239 -0.00009642 0.00000001 VJTIP 2 Mu2.0010 In2.004 In1.009 -0.29583937 -0.00000981 -0.00001634 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.009 -0.28101717 -0.00003358 -0.00004604 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.009 -0.21652246 -0.00001386 -0.00002515 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.009 -0.21591607 0.00008770 0.00012534 0.00000001 VJTIP 2 Mu2.0014 In2.004 In1.009 -0.21411253 -0.00000503 -0.00005010 0.00000000 VJTIP 2 Mu2.0015 In2.004 In1.009 -0.16917753 -0.00018244 -0.00018470 0.00000003 VJTIP 2 Mu2.0016 In2.004 In1.009 -0.16866549 -0.00014449 -0.00013379 0.00000002 VJTIP 2 Mu2.0017 In2.004 In1.009 -0.16485487 0.00048752 0.00048408 0.00000024 VJTIP 2 Mu2.0018 In2.004 In1.009 -0.15847083 0.00000660 -0.00000909 0.00000000 VJTIP 2 Mu2.0019 In2.004 In1.009 -0.14894818 -0.00000032 -0.00000813 0.00000000 VJTIP 2 Mu2.0020 In2.004 In1.009 -0.14489417 -0.00000178 -0.00001224 0.00000000 VJTIP 2 Mu2.0021 In2.004 In1.009 -0.09904958 0.00073491 0.00044639 0.00000033 VJTIP 2 Mu2.0022 In2.004 In1.009 -0.09580833 -0.00111282 -0.00064261 0.00000072 VJTIP 2 Mu2.0023 In2.004 In1.009 -0.06601676 -0.00001240 -0.00000917 0.00000000 VJTIP 2 Mu2.0024 In2.004 In1.009 -0.00201859 -0.00001563 -0.00000023 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.010 -0.72714470 0.00001966 0.00005414 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.010 -0.71323175 -0.00000333 -0.00001203 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.010 -0.68712199 -0.00000601 -0.00000084 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.010 -0.67644574 0.00003922 0.00006709 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.010 -0.65625963 0.00003179 0.00004940 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.010 -0.62640062 -0.00003411 -0.00008996 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.010 -0.61077810 0.00001596 0.00002163 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.010 -0.54164332 0.00000897 -0.00000126 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.010 -0.40095976 -0.00004368 -0.00010135 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.010 -0.35371950 -0.00000429 -0.00001224 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.010 -0.33889731 -0.00001059 -0.00001042 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.010 -0.27440260 0.00000410 0.00000086 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.010 -0.27379621 0.00002327 0.00000543 0.00000000 VJTIP 2 Mu2.0014 In2.004 In1.010 -0.27199267 0.00006510 0.00005150 0.00000000 VJTIP 2 Mu2.0015 In2.004 In1.010 -0.22705766 -0.00016788 -0.00023113 0.00000004 VJTIP 2 Mu2.0016 In2.004 In1.010 -0.22654562 -0.00012130 -0.00017461 0.00000002 VJTIP 2 Mu2.0017 In2.004 In1.010 -0.22273501 0.00057901 0.00067255 0.00000039 VJTIP 2 Mu2.0018 In2.004 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Mu2.0014 In2.006 In1.007 0.24309290 -0.00003763 0.00004748 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.007 0.28802791 0.00014850 -0.00020050 -0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.007 0.28853995 0.00010714 -0.00014404 -0.00000002 VJTIP 2 Mu2.0017 In2.006 In1.007 0.29235057 -0.00046426 0.00064184 -0.00000030 VJTIP 2 Mu2.0018 In2.006 In1.007 0.29873460 0.00018871 -0.00026507 -0.00000005 VJTIP 2 Mu2.0001 In2.006 In1.008 -0.22873055 0.00000194 -0.00001365 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.008 -0.21481760 -0.00000330 -0.00001018 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.008 -0.18870784 0.00001137 -0.00001776 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.008 -0.17803160 0.00002248 0.00003455 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.008 -0.15784548 0.00002253 0.00000503 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.008 -0.12798647 -0.00000814 0.00003930 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.008 -0.11236395 -0.00001432 -0.00001219 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.008 -0.04322917 0.00002696 0.00000679 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.008 0.09745439 -0.00001988 0.00000690 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.008 0.14469465 -0.00000332 -0.00000060 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.008 0.15951684 -0.00001831 0.00001694 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.008 0.22401155 -0.00006297 0.00007587 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.008 0.22461794 0.00001063 -0.00001189 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.008 0.22642148 -0.00010136 0.00011016 -0.00000001 VJTIP 2 Mu2.0015 In2.006 In1.008 0.27135649 0.00011594 -0.00016368 -0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.008 0.27186853 0.00006519 -0.00009608 -0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.008 0.27567914 -0.00050613 0.00068713 -0.00000035 VJTIP 2 Mu2.0018 In2.006 In1.008 0.28206318 0.00016105 -0.00021796 -0.00000004 VJTIP 2 Mu2.0019 In2.006 In1.008 0.29158584 -0.00010003 0.00015263 -0.00000002 VJTIP 2 Mu2.0020 In2.006 In1.008 0.29563985 -0.00010850 0.00015269 -0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.009 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VJTIP 2 Mu2.0014 In2.006 In1.009 -0.33987749 0.00003115 0.00004814 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.009 -0.29494248 -0.00016468 -0.00019742 0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.009 -0.29443045 -0.00012155 -0.00014533 0.00000002 VJTIP 2 Mu2.0017 In2.006 In1.009 -0.29061983 0.00050053 0.00060185 0.00000030 VJTIP 2 Mu2.0018 In2.006 In1.009 -0.28423579 -0.00013710 -0.00016480 0.00000002 VJTIP 2 Mu2.0019 In2.006 In1.009 -0.27471314 0.00015892 0.00019383 0.00000003 VJTIP 2 Mu2.0020 In2.006 In1.009 -0.27065912 0.00040261 0.00046686 0.00000019 VJTIP 2 Mu2.0021 In2.006 In1.009 -0.22481454 -0.00010041 -0.00011981 0.00000001 VJTIP 2 Mu2.0022 In2.006 In1.009 -0.22157329 0.00006500 0.00007739 0.00000001 VJTIP 2 Mu2.0023 In2.006 In1.009 -0.19178172 -0.00000286 -0.00000783 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.009 -0.12778355 -0.00000784 -0.00000518 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.85290966 0.00000026 -0.00000608 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.83899670 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0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.81392232 0.00001695 0.00001816 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.79373621 -0.00001753 -0.00001807 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.76387719 0.00002421 0.00002315 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.011 -0.74825468 0.00001844 0.00002029 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.011 -0.67911989 0.00003271 0.00004015 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.011 -0.53843634 0.00003759 0.00005258 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.011 -0.49119607 0.00000653 0.00000566 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.011 -0.47637388 0.00002709 0.00003473 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.011 -0.41187917 0.00002706 0.00003213 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.011 -0.41127278 -0.00001891 -0.00010016 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.011 -0.40946924 0.00017605 0.00020068 0.00000004 VJTIP 2 Mu2.0015 In2.006 In1.011 -0.36453423 -0.00014424 -0.00018195 0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.011 -0.36402220 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Mu2.0005 In2.006 In1.012 -0.85749852 -0.00000896 -0.00001587 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.012 -0.82763951 0.00000352 0.00000715 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.012 -0.81201699 -0.00000132 -0.00000158 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.012 -0.74288221 0.00001091 0.00001134 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.012 -0.60219865 0.00000658 0.00004513 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.012 -0.55495839 0.00000452 0.00001744 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.012 -0.54013619 0.00000598 0.00001864 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 -0.47564148 -0.00002457 -0.00000316 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.012 -0.47503510 -0.00000794 -0.00001142 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.012 -0.47323156 0.00015671 0.00019833 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.012 -0.42829655 0.00002909 0.00003554 0.00000000 VJTIP 2 Mu2.0016 In2.006 In1.012 -0.42778451 -0.00014216 -0.00018677 0.00000003 VJTIP 2 Mu2.0017 In2.006 In1.012 -0.42397389 0.00017747 0.00024421 0.00000004 VJTIP 2 Mu2.0018 In2.006 In1.012 -0.41758985 -0.00010849 -0.00018248 0.00000002 VJTIP 2 Mu2.0019 In2.006 In1.012 -0.40806720 0.00018283 0.00029735 0.00000005 VJTIP 2 Mu2.0020 In2.006 In1.012 -0.40401319 0.00007658 0.00005157 0.00000000 VJTIP 2 Mu2.0021 In2.006 In1.012 -0.35816860 -0.00003459 -0.00002559 0.00000000 VJTIP 2 Mu2.0022 In2.006 In1.012 -0.35492735 0.00019976 0.00046217 0.00000009 VJTIP 2 Mu2.0023 In2.006 In1.012 -0.32513578 0.00000542 -0.00000991 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.012 -0.26113761 0.00000113 0.00000617 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.95275471 -0.00001921 -0.00001300 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.93884176 0.00001519 0.00001393 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.91273200 -0.00004566 -0.00004115 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.90205576 0.00005836 0.00005523 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.88186965 -0.00000682 -0.00000646 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.85201063 0.00003163 0.00002950 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.83638811 0.00002225 0.00001888 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.013 -0.76725333 0.00010216 0.00009227 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.013 -0.62656977 0.00006332 0.00008093 0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.013 -0.57932951 0.00001071 0.00001347 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.013 -0.56450732 0.00003915 0.00005156 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.013 -0.50001261 0.00004841 0.00006416 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.013 -0.49940622 0.00003928 -0.00000595 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.013 -0.49760268 0.00026978 0.00035389 0.00000010 VJTIP 2 Mu2.0015 In2.006 In1.013 -0.45266767 -0.00013903 -0.00019884 0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.013 -0.45215564 -0.00005314 -0.00008248 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.013 -0.44834502 0.00054958 0.00080477 0.00000044 VJTIP 2 Mu2.0018 In2.006 In1.013 -0.44196098 -0.00032682 -0.00042589 0.00000014 VJTIP 2 Mu2.0019 In2.006 In1.013 -0.43243833 -0.00034743 -0.00045856 0.00000016 VJTIP 2 Mu2.0020 In2.006 In1.013 -0.42838431 -0.00069610 -0.00087667 0.00000061 VJTIP 2 Mu2.0021 In2.006 In1.013 -0.38253973 -0.00049903 -0.00060906 0.00000030 VJTIP 2 Mu2.0022 In2.006 In1.013 -0.37929848 0.00087698 0.00107273 0.00000094 VJTIP 2 Mu2.0023 In2.006 In1.013 -0.34950691 -0.00000287 0.00000950 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.013 -0.28550874 0.00002305 0.00003465 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.97795921 -0.00001440 -0.00003453 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.96404626 0.00001475 0.00002407 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.93793651 -0.00003369 -0.00006777 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.92726026 0.00004321 0.00009036 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.90707415 0.00000055 0.00000019 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.87721514 0.00001818 0.00004345 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.86159262 0.00003212 0.00002980 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.79245784 0.00012367 0.00012938 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.014 -0.65177428 0.00004253 0.00006818 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.014 -0.60453402 0.00000675 0.00002490 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.014 -0.58971183 0.00004502 0.00006599 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 -0.52521711 0.00009439 0.00011573 0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.014 -0.52461073 -0.00006583 -0.00010534 0.00000001 VJTIP 2 Mu2.0014 In2.006 In1.014 -0.52280719 0.00044788 0.00053321 0.00000024 VJTIP 2 Mu2.0015 In2.006 In1.014 -0.47787218 -0.00013783 -0.00019280 0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.014 -0.47736014 -0.00000551 -0.00000878 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.014 -0.47354952 0.00097753 0.00129594 0.00000127 VJTIP 2 Mu2.0018 In2.006 In1.014 -0.46716548 -0.00027895 -0.00040867 0.00000011 VJTIP 2 Mu2.0019 In2.006 In1.014 -0.45764283 -0.00023768 -0.00037561 0.00000009 VJTIP 2 Mu2.0020 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Mu2.0010 In2.006 In1.016 -0.65068560 0.00000963 0.00000022 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.016 -0.63586341 0.00004907 0.00005344 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 -0.57136869 0.00017767 0.00025724 0.00000005 VJTIP 2 Mu2.0013 In2.006 In1.016 -0.57076231 0.00011516 0.00010185 0.00000001 VJTIP 2 Mu2.0014 In2.006 In1.016 -0.56895877 0.00025871 0.00037819 0.00000010 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.52402376 -0.00033956 -0.00045353 0.00000015 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.52351172 0.00007180 0.00012642 0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.51970110 0.00075822 0.00109502 0.00000083 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.51331706 -0.00034654 -0.00041319 0.00000014 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.50379441 -0.00064440 -0.00092674 0.00000060 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.49974040 -0.00072465 -0.00097319 0.00000071 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.45389581 -0.00047124 -0.00044458 0.00000021 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.45065456 0.00105588 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In1.017 -0.66641441 0.00001508 0.00002559 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 -0.60191970 -0.00015112 -0.00021602 0.00000003 VJTIP 2 Mu2.0013 In2.006 In1.017 -0.60131331 -0.00005177 -0.00007933 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.017 -0.59950977 0.00040867 0.00058313 0.00000024 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.55457476 0.00019185 0.00025678 0.00000005 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.55406272 -0.00029436 -0.00043506 0.00000013 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.55025211 0.00031659 0.00043416 0.00000014 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.54386807 -0.00025478 -0.00039315 0.00000010 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.53434542 0.00036877 0.00055284 0.00000020 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.53029140 -0.00030803 -0.00042454 0.00000013 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.48444681 -0.00035755 -0.00069676 0.00000025 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.48120557 0.00029119 0.00042381 0.00000012 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.45141399 0.00002500 0.00000535 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.38741583 -0.00000887 -0.00001708 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.22357260 -0.00000830 -0.00000629 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.20965965 0.00000777 0.00000758 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.18354989 0.00005690 0.00005523 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.17287365 -0.00004326 -0.00004892 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 -0.15268753 -0.00000307 0.00000085 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.007 -0.12282852 0.00001209 0.00000781 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.007 -0.10720600 -0.00000774 -0.00000099 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.007 -0.03807122 0.00000912 0.00000154 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.007 0.10261234 0.00002357 -0.00001690 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.007 0.14985260 -0.00000847 0.00000569 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.007 0.16467479 0.00002320 -0.00002310 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.007 0.22916950 -0.00000446 0.00000370 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.007 0.22977589 -0.00022193 0.00029794 -0.00000007 VJTIP 2 Mu2.0014 In2.007 In1.007 0.23157943 0.00004797 -0.00006571 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.007 0.27651444 0.00055594 -0.00075461 -0.00000042 VJTIP 2 Mu2.0016 In2.007 In1.007 0.27702648 0.00037397 -0.00050805 -0.00000019 VJTIP 2 Mu2.0017 In2.007 In1.007 0.28083709 0.00000396 -0.00002074 0.00000000 VJTIP 2 Mu2.0018 In2.007 In1.007 0.28722113 0.00032870 -0.00045664 -0.00000015 VJTIP 2 Mu2.0019 In2.007 In1.007 0.29674379 0.00007353 -0.00010236 -0.00000001 VJTIP 2 Mu2.0001 In2.007 In1.008 -0.24024402 0.00000038 -0.00001591 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.008 -0.22633107 -0.00003258 -0.00003242 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.20022132 -0.00004404 -0.00001732 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.18954507 0.00001160 0.00003131 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.16935896 0.00002111 0.00001874 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.008 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0.00001248 0.00001612 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.007 -0.21099885 -0.00003393 -0.00004124 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.007 -0.18113984 -0.00002967 -0.00003171 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.007 -0.16551732 -0.00000863 -0.00000865 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.007 -0.09638254 -0.00000467 -0.00000286 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.007 0.04430102 -0.00000362 0.00000134 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.007 0.09154128 0.00001130 -0.00000701 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.007 0.10636347 -0.00002113 0.00001492 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.007 0.17085818 -0.00027997 0.00029837 -0.00000008 VJTIP 2 Mu2.0013 In2.009 In1.007 0.17146457 -0.00002109 0.00002263 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.007 0.17326811 0.00004346 -0.00004764 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.007 0.21820312 0.00085410 -0.00104651 -0.00000089 VJTIP 2 Mu2.0016 In2.009 In1.007 0.21871516 -0.00070633 0.00086525 -0.00000061 VJTIP 2 Mu2.0017 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0.00000303 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 0.07330542 -0.00016584 0.00006658 -0.00000001 VJTIM 1 Mu1.0002 In1.009 In1.008 0.10093204 0.00001330 -0.00000730 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.13807346 -0.00013205 0.00011041 -0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.008 0.14066936 -0.00025570 0.00021088 -0.00000005 VJTIM 1 Mu1.0005 In1.009 In1.008 0.14424585 0.00067178 -0.00055149 -0.00000037 VJTIM 1 Mu1.0006 In1.009 In1.008 0.17105332 -0.00006316 0.00005822 0.00000000 VJTIM 1 Mu1.0007 In1.009 In1.008 0.20556294 -0.00000093 0.00000149 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 0.03209671 0.00019909 -0.00003188 -0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.007 0.05972332 -0.00001086 0.00000407 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.09686475 0.00007723 -0.00004864 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.09946065 0.00008383 -0.00004713 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.10303713 -0.00035987 0.00015620 -0.00000006 VJTIM 1 Mu1.0006 In1.010 In1.007 0.12984461 0.00002673 -0.00002058 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.007 0.16435423 0.00000019 0.00000125 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.01542529 0.00002824 -0.00000155 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 0.04305190 -0.00000127 0.00000028 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 0.08019333 -0.00002738 0.00001047 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.008 0.08278922 0.00040218 -0.00020117 -0.00000008 VJTIM 1 Mu1.0005 In1.010 In1.008 0.08636571 -0.00007431 0.00001892 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.008 0.11317318 0.00001332 -0.00000653 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.008 0.14768281 -0.00000140 -0.00000263 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.55087369 -0.00093776 -0.00089702 0.00000084 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.52324707 0.00007855 0.00008622 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.48610564 -0.00026865 -0.00032050 0.00000009 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.48350975 -0.00067481 -0.00073181 0.00000049 VJTIM 1 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0.03134028 0.00001318 -0.00000246 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.008 0.06848171 -0.00012907 0.00006077 -0.00000001 VJTIM 1 Mu1.0004 In1.011 In1.008 0.07107761 -0.00022502 0.00010411 -0.00000002 VJTIM 1 Mu1.0005 In1.011 In1.008 0.07465409 0.00058062 -0.00026948 -0.00000016 VJTIM 1 Mu1.0006 In1.011 In1.008 0.10146157 -0.00004721 0.00002950 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.008 0.13597119 0.00000039 -0.00000036 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.56258530 -0.00006001 -0.00005768 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.53495869 0.00000514 0.00000519 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.49781726 0.00022292 0.00024380 0.00000005 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.49522137 -0.00031789 -0.00033777 0.00000011 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.49164488 0.00022583 0.00021444 0.00000005 VJTIM 1 Mu1.0006 In1.011 In1.009 -0.46483741 -0.00003059 -0.00003404 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.43032778 0.00000146 -0.00000202 0.00000000 VJTIM 1 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In1.012 In1.011 -0.62857543 0.00023954 0.00015422 0.00000004 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.62499894 -0.00187478 -0.00167465 0.00000314 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.59819147 0.00017683 0.00016900 0.00000003 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.56368184 0.00000328 0.00000156 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.36205431 -0.00001717 -0.00005968 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.36169087 -0.00001535 -0.00005186 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.011 -0.35793132 0.00007525 0.00006400 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.011 -0.34066265 0.00002480 0.00002688 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.011 -0.31351272 0.00003897 0.00006719 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.011 -0.31242235 -0.00003797 -0.00006617 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.011 -0.30993616 0.00005976 0.00006656 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.011 -0.29289011 -0.00005754 -0.00005865 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.29073701 0.00009467 0.00009805 0.00000001 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.28908820 0.00000116 0.00000004 0.00000000 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.24327593 -0.00003095 -0.00004171 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.24257341 -0.00016547 -0.00017273 0.00000003 VJTIM 1 Mu1.0020 In1.012 In1.011 0.02426553 -0.00010760 0.00001456 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.011 0.02580771 0.00011992 -0.00001716 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.06774835 -0.00001530 -0.00000399 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.04012173 0.00000104 0.00000020 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.00298031 -0.00022431 -0.00000380 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.007 -0.00038441 0.00025822 0.00000053 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.007 0.00319208 -0.00012370 0.00000208 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.02999955 0.00001822 -0.00000310 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.007 0.06450918 0.00000289 -0.00000058 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.007 0.26613671 0.00006384 -0.00006972 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.26650015 -0.00001064 0.00002252 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.27025970 0.00001831 -0.00001721 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.28752837 0.00000172 -0.00000178 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.08441977 0.00001179 0.00000061 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.05679315 0.00000179 0.00000060 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 -0.01965173 -0.00005371 -0.00000130 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 -0.01705583 -0.00017592 -0.00001317 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.008 -0.01347935 0.00084748 0.00006416 0.00000005 VJTIM 1 Mu1.0006 In1.013 In1.008 0.01332813 -0.00006924 0.00000511 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 0.04783775 0.00000045 -0.00000016 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.008 0.24946529 -0.00013718 0.00012649 -0.00000002 VJTIM 1 Mu1.0009 In1.013 In1.008 0.24982873 -0.00016324 0.00015416 -0.00000003 VJTIM 1 Mu1.0010 In1.013 In1.008 0.25358828 -0.00017559 0.00015387 -0.00000003 VJTIM 1 Mu1.0011 In1.013 In1.008 0.27085695 -0.00000301 0.00000421 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.008 0.29800687 0.00014813 -0.00015336 -0.00000002 VJTIM 1 Mu1.0013 In1.013 In1.008 0.29909724 -0.00013631 0.00013384 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.65071874 0.00001828 0.00000756 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.62309213 -0.00000272 -0.00000261 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.58595070 0.00051697 0.00051910 0.00000027 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.58335480 -0.00060719 -0.00059983 0.00000036 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.57977832 0.00032873 0.00031242 0.00000010 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.55297084 -0.00004932 -0.00005251 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.51846122 0.00000398 -0.00000667 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.31683368 0.00001060 -0.00004699 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.31647024 0.00000502 0.00005565 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.31271069 -0.00000158 -0.00000099 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.29544202 -0.00000774 -0.00000951 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.26829210 0.00007295 0.00010113 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.26720173 0.00007812 0.00010944 0.00000001 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.26471553 -0.00000842 -0.00001897 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.24766949 0.00022407 0.00027140 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.24551638 0.00027182 0.00033770 0.00000009 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24386757 -0.00000130 -0.00000101 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.19805530 0.00126173 0.00123958 0.00000156 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19735278 -0.00151704 -0.00148982 0.00000226 VJTIM 1 Mu1.0020 In1.013 In1.009 0.06948616 0.00038705 -0.00016248 -0.00000006 VJTIM 1 Mu1.0021 In1.013 In1.009 0.07102833 0.00023798 -0.00010161 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.70859888 0.00066712 0.00066719 0.00000045 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.68097226 -0.00005429 -0.00005464 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.64383084 0.00039119 0.00031935 0.00000012 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.64123494 0.00125581 0.00116210 0.00000146 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.63765845 -0.00366422 -0.00363073 0.00001330 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.61085098 0.00035771 0.00035268 0.00000013 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.57634135 -0.00000503 -0.00000490 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.37471382 -0.00001602 0.00001951 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.37435038 -0.00004578 -0.00001879 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.37059083 -0.00023918 -0.00026899 0.00000006 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.35332216 0.00005600 0.00006763 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.32617223 -0.00016001 -0.00016001 0.00000003 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.32508186 0.00017353 0.00017886 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.32259567 0.00027516 0.00023157 0.00000006 VJTIM 1 Mu1.0015 In1.013 In1.010 -0.30554962 0.00028362 0.00038444 0.00000011 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.30339652 -0.00027916 -0.00039744 0.00000011 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.30174771 0.00004416 0.00003621 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.25593544 0.00117394 0.00128355 0.00000151 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.25523292 0.00120277 0.00130267 0.00000157 VJTIM 1 Mu1.0020 In1.013 In1.010 0.01160602 -0.00041985 0.00002705 -0.00000001 VJTIM 1 Mu1.0021 In1.013 In1.010 0.01314820 0.00054882 -0.00004073 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.72031049 0.00008017 0.00006515 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.69268388 -0.00000747 -0.00000641 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.65554245 0.00019319 0.00021238 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.65294656 -0.00019502 -0.00020416 0.00000004 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.64937007 -0.00006066 -0.00007476 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.62256260 -0.00000301 -0.00000377 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.58805297 -0.00000183 -0.00000447 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.38642543 0.00003638 -0.00000444 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.38606199 -0.00003028 0.00001888 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.38230244 -0.00000919 -0.00001482 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.36503378 0.00000027 -0.00000025 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.33788385 0.00008629 0.00009094 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.33679348 0.00011095 0.00012476 0.00000001 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.33430729 0.00000282 0.00000546 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.31726124 0.00033727 0.00037024 0.00000012 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.31510814 0.00034295 0.00037282 0.00000013 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.31345932 -0.00000055 -0.00000114 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.011 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1 Mu1.0010 In1.013 In1.012 -0.44606476 -0.00015002 -0.00010391 0.00000002 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.42879609 -0.00003534 -0.00004422 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.40164616 -0.00003582 -0.00004943 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.40055579 0.00005460 0.00006723 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.39806960 0.00000857 0.00000748 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.38102355 0.00029632 0.00034533 0.00000010 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.37887045 -0.00028846 -0.00032430 0.00000009 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.37722164 -0.00000634 -0.00001063 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.33140936 0.00009143 0.00011789 0.00000001 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.33070685 0.00012515 0.00014421 0.00000002 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.06386791 0.00003596 0.00001467 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.06232573 -0.00000307 -0.00000119 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.09295285 0.00000178 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In1.007 0.29305036 -0.00079914 0.00080953 -0.00000065 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.10962427 -0.00002946 -0.00002148 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.08199766 0.00000169 0.00000093 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.04485623 -0.00002159 -0.00000385 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.04226034 0.00080536 0.00019825 0.00000016 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.03868385 -0.00013625 -0.00002922 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.01187638 0.00002027 0.00000138 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 0.02263325 0.00000246 -0.00000001 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.22426079 0.00005025 -0.00002603 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.22462422 0.00015374 -0.00014483 -0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.008 0.22838377 0.00010160 -0.00010702 -0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.008 0.24565244 0.00000382 -0.00000520 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.27280237 -0.00034888 0.00036628 -0.00000013 VJTIM 1 Mu1.0013 In1.014 In1.008 0.27389274 -0.00016698 0.00017105 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.008 0.27637893 0.00023250 -0.00023569 -0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.008 0.29342498 -0.00035215 0.00037665 -0.00000013 VJTIM 1 Mu1.0016 In1.014 In1.008 0.29557808 -0.00072247 0.00080569 -0.00000058 VJTIM 1 Mu1.0017 In1.014 In1.008 0.29722690 -0.00002679 0.00002358 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.67592324 -0.00026329 -0.00020001 0.00000005 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.64829663 0.00002897 0.00002917 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.61115520 0.00073936 0.00075668 0.00000056 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.60855931 0.00160664 0.00159702 0.00000257 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.60498282 -0.00459274 -0.00438820 0.00002015 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.57817535 0.00042328 0.00044672 0.00000019 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.54366572 -0.00000001 -0.00000442 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.34203819 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In1.014 In1.009 0.04582383 0.00058867 -0.00014773 -0.00000009 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.73380338 -0.00004925 -0.00003526 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.70617676 0.00000163 0.00000319 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.66903534 0.00023263 0.00018449 0.00000004 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.66643944 -0.00532102 -0.00510721 0.00002718 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.66286296 0.00080490 0.00073770 0.00000059 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.63605548 -0.00015789 -0.00016602 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.60154586 0.00002802 0.00001857 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.39991832 0.00001378 -0.00000094 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.39955488 -0.00000143 -0.00001804 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.39579533 0.00002547 -0.00001166 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.37852666 -0.00005150 -0.00004561 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.35137674 -0.00012901 0.00004018 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0.00040750 0.00046886 0.00000019 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.67457457 -0.00221044 -0.00217328 0.00000480 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.64776710 0.00020299 0.00021246 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.61325747 0.00000135 -0.00000016 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.41162994 0.00001862 0.00000306 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.41126650 0.00002746 0.00001614 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.40750695 0.00009908 0.00009343 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.39023828 0.00001693 0.00001824 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.36308835 -0.00006052 -0.00006880 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.36199798 0.00003903 0.00003892 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.35951179 0.00027126 0.00036732 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.34246574 0.00022502 0.00025135 0.00000006 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.34031264 -0.00019249 -0.00021946 0.00000004 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.33866383 -0.00003695 -0.00005096 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.29285156 0.00063918 0.00073972 0.00000047 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29214904 0.00054825 0.00066258 0.00000036 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.02531010 -0.00004831 -0.00000651 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.02376792 0.00008198 0.00001100 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.80927731 0.00013014 0.00012684 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.78165069 -0.00001175 -0.00001141 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.74450927 -0.00007577 -0.00008042 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.74191337 0.00062051 0.00050392 0.00000031 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.73833688 0.00018306 0.00016679 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.71152941 0.00000198 0.00000410 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.67701979 -0.00000527 -0.00000993 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.47539225 0.00005187 0.00007374 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47502881 -0.00008549 -0.00011084 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47126926 -0.00015545 -0.00014148 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.45400059 -0.00000178 -0.00000047 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.42685067 -0.00005691 -0.00000033 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42576030 0.00005441 0.00009259 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42327410 0.00007657 0.00007748 0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.40622805 0.00023239 0.00027219 0.00000006 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40407495 0.00041761 0.00070137 0.00000029 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40242614 -0.00001193 -0.00000717 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35661387 0.00013315 0.00017303 0.00000002 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35591135 -0.00012432 -0.00053532 0.00000007 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.08907241 0.00076314 0.00038648 0.00000029 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.08753024 -0.00014591 -0.00006842 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.83364844 -0.00053404 -0.00042780 0.00000023 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.80602182 0.00005792 0.00004807 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.76888039 0.00001526 -0.00005316 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.76628450 0.00036722 0.00025570 0.00000009 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.76270801 -0.00166118 -0.00152443 0.00000253 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.73590054 0.00017675 0.00015206 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.70139091 0.00000314 0.00000383 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.49976338 -0.00008594 -0.00005652 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.49939994 -0.00006942 -0.00001493 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49564039 -0.00002965 0.00012262 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.47837172 0.00000365 0.00000127 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.45122179 0.00008868 0.00005784 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.45013142 -0.00009897 -0.00009654 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44764523 -0.00012772 -0.00003638 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.43059918 -0.00014612 -0.00017204 0.00000003 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42844608 0.00009964 0.00008151 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42679727 -0.00002798 -0.00003206 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.38098500 -0.00048623 -0.00060741 0.00000030 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.38028248 -0.00042535 -0.00050123 0.00000021 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.11344354 0.00020754 0.00012717 0.00000003 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.11190136 -0.00027285 -0.00016134 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.10968967 0.00035422 0.00017259 0.00000006 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.08206305 -0.00002454 -0.00001133 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.04492163 0.00029147 0.00006914 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.04232573 0.00025515 0.00005191 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.03874924 -0.00015717 -0.00002802 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.01194177 0.00001372 0.00000075 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.02256785 0.00000070 0.00000010 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.22419539 0.00005540 -0.00005038 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.22455883 0.00008938 -0.00007801 -0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.007 0.22831838 0.00023277 -0.00018866 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.007 0.24558705 -0.00000331 0.00000930 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27273697 -0.00045809 0.00045514 -0.00000021 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27382734 0.00034102 -0.00034844 -0.00000012 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27631354 0.00014991 -0.00012092 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.29335959 -0.00029478 0.00030377 -0.00000009 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29551269 0.00022177 -0.00022724 -0.00000005 VJTIM 1 Mu1.0017 In1.015 In1.007 0.29716150 -0.00001158 0.00001017 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.12636109 0.00012662 0.00006001 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.09873448 -0.00000761 -0.00000360 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.06159305 0.00033855 0.00011352 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.05899716 0.00117974 0.00042437 0.00000050 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.05542067 0.00033530 0.00011238 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.02861320 -0.00000926 -0.00000120 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 0.00589643 -0.00000160 -0.00000013 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.20752397 0.00004178 -0.00003965 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.20788741 -0.00006001 0.00006090 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.21164695 0.00004064 -0.00000892 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.22891562 -0.00000876 0.00000926 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25606555 0.00009431 -0.00009454 -0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.008 0.25715592 0.00030219 -0.00029662 -0.00000009 VJTIM 1 Mu1.0014 In1.015 In1.008 0.25964211 -0.00010296 0.00012713 -0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.008 0.27668816 -0.00029276 0.00030342 -0.00000009 VJTIM 1 Mu1.0016 In1.015 In1.008 0.27884126 0.00007624 -0.00012982 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28049008 0.00000774 -0.00000675 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.69266006 -0.00196118 -0.00168137 0.00000330 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.66503345 0.00017323 0.00017114 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.62789202 -0.00092818 -0.00090190 0.00000084 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.62529613 -0.00100297 -0.00096993 0.00000097 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.62171964 0.00073152 0.00063638 0.00000047 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.59491217 -0.00008611 -0.00009014 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.56040254 0.00000557 0.00000270 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.35877501 -0.00006439 -0.00005840 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.35841157 -0.00002730 -0.00002176 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.35465202 0.00015749 0.00012277 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.33738335 -0.00005453 -0.00003949 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.31023342 0.00056935 0.00063762 0.00000036 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.30914305 -0.00049011 -0.00055441 0.00000027 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.30665686 -0.00004699 -0.00000914 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.28961081 0.00062741 0.00067879 0.00000043 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.28745771 -0.00051236 -0.00055932 0.00000029 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28580889 -0.00001160 0.00000028 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.23999662 0.00006734 0.00009825 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23929411 -0.00033929 -0.00035359 0.00000012 VJTIM 1 Mu1.0020 In1.015 In1.009 0.02754483 -0.00045382 0.00007273 -0.00000003 VJTIM 1 Mu1.0021 In1.015 In1.009 0.02908701 0.00059234 -0.00010074 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.75054020 -0.00045039 -0.00031809 0.00000014 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.72291358 0.00004758 0.00003694 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.68577216 -0.00082368 -0.00077657 0.00000064 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.68317626 -0.00475741 -0.00457567 0.00002177 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.67959977 -0.00136773 -0.00133354 0.00000182 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.65279230 0.00003815 0.00004368 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.61828268 0.00000907 0.00001347 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.41665514 -0.00005112 -0.00006721 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41629170 0.00019894 0.00030216 0.00000006 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.41253215 0.00030733 0.00030399 0.00000009 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.39526348 0.00000747 -0.00000495 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36811356 -0.00023520 -0.00038766 0.00000009 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36702319 -0.00047815 -0.00054612 0.00000026 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.36453699 0.00004125 0.00001629 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.34749094 0.00051538 0.00058690 0.00000030 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34533784 0.00001685 0.00030934 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.34368903 0.00001705 0.00002087 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29787676 0.00010566 0.00013612 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29717424 0.00005972 -0.00020476 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.03033530 -0.00371202 -0.00064327 0.00000239 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.02879313 0.00062215 0.00009959 0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.76225182 -0.00139862 -0.00120783 0.00000169 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.73462520 0.00012106 0.00011345 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.69748377 0.00008958 0.00007987 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.69488788 -0.00026851 -0.00025686 0.00000007 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.69131139 0.00020616 0.00017259 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.66450392 -0.00002608 -0.00002417 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.62999429 0.00000353 0.00000186 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.42836676 -0.00022582 -0.00026738 0.00000006 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.42800332 -0.00021133 -0.00024323 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.42424377 0.00021134 0.00017707 0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.40697510 -0.00000220 0.00000384 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.37982517 0.00044148 0.00049732 0.00000022 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.37873480 -0.00041384 -0.00047264 0.00000020 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.37624861 0.00000753 -0.00001324 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.35920256 0.00006799 0.00007064 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.35704946 0.00000817 0.00003413 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.35540065 0.00003089 0.00004275 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.30958838 0.00020766 0.00024109 0.00000005 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.30888586 0.00007052 0.00005865 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.04204692 -0.00053814 -0.00012863 0.00000007 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.04050474 0.00055450 0.00012605 0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.82601413 -0.00012483 -0.00004872 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.79838751 0.00001201 0.00000418 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.76124609 0.00014211 0.00010193 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.75865019 0.00588427 0.00524225 0.00003085 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.75507370 0.00138984 0.00124772 0.00000173 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.72826623 -0.00003468 -0.00002880 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.69375660 -0.00002552 -0.00001039 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.49212907 -0.00012579 -0.00010328 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49176563 0.00001511 0.00000240 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.48800608 0.00015326 0.00014353 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.47073741 -0.00000983 -0.00001243 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.44358749 -0.00000001 -0.00006094 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44249711 -0.00007091 -0.00009288 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44001092 -0.00003373 -0.00004137 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.42296487 0.00010573 0.00012936 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42081177 0.00015724 -0.00025691 -0.00000004 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.41916296 0.00000980 0.00000187 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.37335069 0.00002969 0.00003510 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37264817 -0.00022836 0.00003450 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.10580923 -0.00070207 -0.00040426 0.00000028 VJTIM 1 Mu1.0021 In1.015 In1.012 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Mu1.0013 In1.015 In1.013 -0.46686824 -0.00021143 -0.00024489 0.00000005 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46438205 0.00006289 -0.00001052 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.44733600 -0.00060949 -0.00067513 0.00000041 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44518290 0.00052938 0.00062425 0.00000033 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44353409 0.00007060 0.00007976 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39772181 0.00028206 0.00030802 0.00000009 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39701930 0.00046785 0.00051606 0.00000024 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.13018036 -0.00042503 -0.00028790 0.00000012 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.12863818 0.00036689 0.00023740 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.87558976 -0.00061972 -0.00038779 0.00000024 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.84796314 0.00004026 0.00002194 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.81082172 0.00117742 0.00100412 0.00000118 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.80822582 0.00555139 0.00486661 0.00002702 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.80464933 0.00157169 0.00136177 0.00000214 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.77784186 -0.00006143 -0.00005350 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.74333224 -0.00001601 -0.00000077 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.54170470 -0.00040117 -0.00043196 0.00000017 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.54134126 0.00030268 0.00041729 0.00000013 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.53758171 0.00058776 0.00053652 0.00000032 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.52031304 -0.00001617 -0.00002089 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.49316312 -0.00019026 -0.00033695 0.00000006 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.49207275 -0.00048898 -0.00054375 0.00000027 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.48958655 -0.00008788 -0.00016289 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.47254050 -0.00056220 -0.00059587 0.00000033 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.47038740 0.00015990 -0.00015548 -0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.46873859 0.00002999 0.00002441 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.42292632 0.00040970 0.00046496 0.00000019 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.42222380 -0.00034196 -0.00028997 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.15538486 -0.00137907 -0.00111506 0.00000154 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.15384269 0.00062714 0.00046434 0.00000029 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.13910443 -0.00009163 -0.00004885 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.11147781 0.00000567 0.00000325 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.07433639 -0.00023042 -0.00009232 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.07174049 0.00016130 0.00006540 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.06816401 -0.00015434 -0.00005896 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.04135653 0.00001858 0.00000454 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.00684691 0.00000209 -0.00000001 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.19478063 0.00002691 -0.00003138 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.19514407 -0.00005225 0.00004743 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.19890362 -0.00000675 -0.00000019 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.21617229 0.00000520 -0.00000696 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.24332221 -0.00006913 0.00005011 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.24441258 -0.00016614 0.00013857 -0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.007 0.24689878 0.00013175 -0.00012523 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.26394483 -0.00017740 0.00016750 -0.00000003 VJTIM 1 Mu1.0016 In1.016 In1.007 0.26609793 -0.00044128 0.00042689 -0.00000019 VJTIM 1 Mu1.0017 In1.016 In1.007 0.26774674 -0.00000998 0.00001138 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.15577585 -0.00011409 -0.00009318 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.12814924 0.00001206 0.00000737 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.09100781 -0.00018433 -0.00007959 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.08841192 -0.00061878 -0.00030667 0.00000019 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.08483543 0.00099430 0.00047693 0.00000047 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.05802796 -0.00009052 -0.00002953 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.02351833 0.00000063 -0.00000010 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.17810921 -0.00010347 0.00008486 -0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.008 0.17847264 -0.00011214 0.00009558 -0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.008 0.18223219 -0.00008824 0.00007957 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.008 0.19950086 -0.00001081 0.00001103 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.22665079 0.00020822 -0.00020639 -0.00000004 VJTIM 1 Mu1.0013 In1.016 In1.008 0.22774116 -0.00024451 0.00022936 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.23022735 -0.00027722 0.00029275 -0.00000008 VJTIM 1 Mu1.0015 In1.016 In1.008 0.24727340 -0.00020928 0.00020188 -0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.008 0.24942650 0.00019187 -0.00018511 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.008 0.25107532 0.00000606 -0.00000556 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.008 0.29688759 -0.00058246 0.00064491 -0.00000038 VJTIM 1 Mu1.0019 In1.016 In1.008 0.29759011 -0.00040671 0.00047068 -0.00000019 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.72207482 0.00055119 0.00045082 0.00000025 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.69444821 -0.00005042 -0.00004768 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.65730678 0.00068898 0.00065849 0.00000045 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.65471089 -0.00036369 -0.00034928 0.00000013 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.65113440 0.00034531 0.00033209 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.62432693 -0.00004358 -0.00004809 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.58981730 -0.00000034 -0.00000858 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.38818977 0.00000621 -0.00004031 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.38782633 0.00004900 0.00008637 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.38406678 -0.00005678 -0.00005698 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.36679811 0.00000328 -0.00000500 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.33964818 -0.00011427 -0.00009484 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.33855781 0.00016564 0.00021067 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.33607162 0.00001824 0.00000266 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.31902557 0.00021066 0.00026061 0.00000005 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.31687247 0.00072603 0.00078623 0.00000057 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.31522366 -0.00001385 -0.00000356 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.26941138 0.00141014 0.00163331 0.00000230 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26870887 -0.00149112 -0.00173486 0.00000259 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.00186993 0.00059258 0.00000561 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.00032775 0.00018919 0.00000046 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.77995496 0.00127408 0.00114842 0.00000146 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.75232834 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In1.016 In1.010 -0.37690570 0.00025363 0.00032042 0.00000008 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.37475260 -0.00045497 -0.00056387 0.00000026 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.37310379 0.00005419 0.00006493 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.32729152 0.00125276 0.00149551 0.00000187 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.32658900 0.00118369 0.00123832 0.00000147 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.05975006 -0.00000357 0.00002312 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.05820789 0.00027557 0.00007742 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.79166658 0.00046524 0.00039123 0.00000018 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.76403996 -0.00004182 -0.00003751 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.72689854 0.00010642 0.00011868 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.72430264 -0.00005101 -0.00006097 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.72072615 -0.00010112 -0.00009874 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.69391868 0.00000575 0.00000401 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0.00009094 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.68785779 -0.00018662 -0.00016885 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.68526189 -0.00027246 -0.00025043 0.00000007 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.68168541 -0.00057766 -0.00053815 0.00000031 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.65487793 0.00003764 0.00004446 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.62036831 0.00000380 -0.00000096 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.41874077 -0.00006412 -0.00007276 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.41837733 -0.00002599 -0.00001142 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41461778 0.00008484 0.00008507 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.39734911 -0.00001166 -0.00000270 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.37019919 0.00024784 0.00026408 0.00000007 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36910882 -0.00019778 -0.00021277 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36662262 0.00004376 0.00009254 0.00000000 VJTIM 1 Mu1.0015 In1.017 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0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.67824844 0.00001171 0.00001359 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.47662091 -0.00004552 -0.00003364 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.47625747 0.00005086 0.00004476 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.47249792 0.00006651 0.00003575 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.45522925 0.00000414 0.00000460 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.42807932 -0.00010759 -0.00005775 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.42698895 -0.00014760 -0.00016541 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.42450276 -0.00012451 -0.00021301 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.40745671 0.00051232 0.00053590 0.00000027 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.40530361 -0.00004414 -0.00007897 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.40365480 0.00002250 0.00002994 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.35784252 0.00045181 0.00056025 0.00000025 VJTIM 1 Mu1.0019 In1.017 In1.010 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Mu1.0011 In1.017 In1.011 -0.46694086 0.00000323 0.00000536 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.43979094 0.00015454 0.00014629 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.43870057 -0.00013959 -0.00016381 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43621437 0.00001980 0.00011161 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.41916833 0.00008429 0.00009714 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41701522 0.00005088 0.00005838 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.41536641 -0.00001696 -0.00003148 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36955414 0.00025447 0.00031111 0.00000008 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36885162 -0.00009309 -0.00007458 0.00000001 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.10201268 -0.00013217 -0.00004484 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.10047051 0.00020986 0.00008241 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.88597989 0.00003438 0.00005445 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.85835328 -0.00000286 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In1.012 -0.48293064 0.00013112 0.00014907 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.48077754 -0.00016428 -0.00014236 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47912872 -0.00000507 -0.00000513 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.43331645 0.00003570 0.00004764 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.43261393 0.00092462 0.00040384 0.00000037 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.16577500 0.00052342 0.00043041 0.00000023 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.16423282 -0.00002028 -0.00001829 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.91035102 -0.00110524 -0.00086264 0.00000095 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.88272441 0.00010131 0.00007980 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.84558298 0.00044360 0.00034585 0.00000015 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.84298708 0.00044622 0.00034267 0.00000015 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.83941060 -0.00037619 -0.00030333 0.00000011 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.81260312 0.00004743 0.00003525 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.77809350 0.00000513 0.00000642 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.57646596 -0.00021862 -0.00016968 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.57610252 -0.00014993 -0.00013072 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.57234297 0.00020106 0.00017087 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.55507430 0.00000494 0.00000564 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.52792438 0.00002852 0.00001054 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.52683401 -0.00010457 -0.00011980 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.52434781 -0.00006996 0.00005649 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.50730176 -0.00057865 -0.00054186 0.00000031 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50514866 0.00027286 0.00024610 0.00000007 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50349985 -0.00002773 -0.00003058 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.45768758 -0.00000071 -0.00002787 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45698506 0.00048018 0.00061572 0.00000030 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.19014612 -0.00014237 -0.00014108 0.00000002 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.18860395 -0.00001842 -0.00000396 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.93555552 -0.00009542 -0.00003312 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.90792891 0.00000187 -0.00000313 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.87078748 0.00045047 0.00037206 0.00000017 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.86819159 0.00263141 0.00224205 0.00000590 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.86461510 0.00167918 0.00138304 0.00000232 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.83780763 -0.00012035 -0.00008917 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.80329800 -0.00001089 -0.00000597 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.60167047 -0.00021661 -0.00020668 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.60130703 0.00014941 0.00018710 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.59754748 0.00036062 0.00022158 0.00000008 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.58027881 -0.00000793 -0.00001084 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.55312888 0.00017823 0.00012286 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.55203851 -0.00018648 -0.00020570 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.54955232 -0.00028825 -0.00039676 0.00000011 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.53250627 -0.00049874 -0.00044437 0.00000022 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.53035317 0.00005574 0.00007035 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.52870436 0.00003942 0.00005317 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.48289208 0.00017216 0.00018677 0.00000003 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48218957 -0.00057641 -0.00110345 0.00000064 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.21535063 -0.00202153 -0.00182329 0.00000369 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.21380845 0.00039640 0.00034397 0.00000014 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.95229234 0.00083692 0.00059673 0.00000050 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.92466573 -0.00006773 -0.00004831 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.88752430 -0.00033316 -0.00026086 0.00000009 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.88492841 -0.00159876 -0.00130037 0.00000208 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.88135192 -0.00055255 -0.00045750 0.00000025 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.85454445 0.00002628 0.00001913 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.82003482 0.00001123 0.00000036 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.61840728 0.00027852 0.00021564 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.61804385 -0.00015684 -0.00019665 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.61428430 -0.00024831 -0.00015918 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.59701563 -0.00001611 -0.00000329 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.56986570 -0.00004470 0.00020289 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.56877533 0.00012632 0.00014195 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.56628914 -0.00009826 0.00004732 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.54924309 0.00006801 0.00009640 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.54708999 -0.00002581 0.00001876 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.54544117 -0.00003545 -0.00004433 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.49962890 -0.00011367 -0.00013007 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49892638 -0.00027432 -0.00017867 0.00000005 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.23208745 0.00345826 0.00324038 0.00001121 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.23054527 -0.00041058 -0.00038086 0.00000016 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.98170710 -0.00181316 -0.00135877 0.00000246 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.95408049 0.00016696 0.00012448 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.91693906 0.00043461 0.00032474 0.00000014 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.91434317 0.00064162 0.00049037 0.00000031 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.91076668 -0.00056208 -0.00044748 0.00000025 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.88395921 0.00006423 0.00004967 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.84944958 0.00000474 0.00000426 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.64782205 -0.00032473 -0.00025174 0.00000008 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.64745861 -0.00025228 -0.00017981 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.64369906 0.00030453 0.00023272 0.00000007 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.62643039 0.00001286 0.00001363 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.59928046 0.00023279 0.00018517 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.59819009 -0.00021552 -0.00023640 0.00000005 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.59570390 -0.00034925 0.00001879 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.57865785 -0.00032910 -0.00029900 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.57650475 0.00026498 0.00022806 0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.57485593 -0.00002151 -0.00004032 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.52904366 0.00026868 0.00029956 0.00000008 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.52834114 0.00037043 0.00040880 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.26150221 -0.00066843 -0.00068019 0.00000045 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.25996003 0.00015836 0.00017065 0.00000003 VJTIM 1 Mu1.0001 In2.004 In2.003 0.01060583 -0.00000695 0.00000028 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.03823245 0.00000183 -0.00000040 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.07537387 -0.00039501 0.00018227 -0.00000007 VJTIM 1 Mu1.0004 In2.004 In2.003 0.07796977 0.00001055 -0.00000325 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 0.08154626 0.00011860 -0.00005496 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.10835373 -0.00001085 0.00000544 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.14286336 -0.00000231 0.00000009 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.05187840 0.00001538 0.00000379 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.02425179 0.00000060 0.00000013 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 0.01288964 0.00050458 -0.00003931 -0.00000002 VJTIM 1 Mu1.0004 In2.005 In2.003 0.01548553 -0.00003356 0.00000248 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.01906202 -0.00014066 0.00001478 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.04586949 0.00001018 -0.00000259 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.08037912 0.00000176 -0.00000068 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.28200665 0.00000083 -0.00000383 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.28237009 0.00002620 -0.00002449 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.28612964 0.00004327 -0.00004163 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.67544228 -0.00015937 -0.00015732 0.00000003 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.64781566 0.00001227 0.00001353 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.61067424 -0.00352279 -0.00354392 0.00001248 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.60807834 -0.00021437 -0.00022952 0.00000005 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.60450186 0.00016826 0.00016811 0.00000003 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.57769438 -0.00002120 -0.00002103 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.54318476 -0.00000811 -0.00000145 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.34155722 0.00006411 0.00006551 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.34119378 -0.00000378 -0.00000290 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.33743423 0.00007128 0.00005937 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.32016556 -0.00000908 -0.00000955 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.29301564 0.00003617 0.00006955 0.00000000 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.29192527 0.00001099 0.00003504 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.28943907 -0.00009256 -0.00006882 0.00000001 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.27239302 0.00001511 -0.00005388 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27023992 -0.00012376 -0.00012453 0.00000002 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.26859111 0.00000626 0.00000604 0.00000000 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.22277884 -0.00008047 0.00021666 -0.00000002 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.22207632 -0.00009118 -0.00008925 0.00000001 VJTIM 1 Mu1.0020 In2.005 In2.004 0.04476262 -0.00012800 0.00003151 0.00000000 VJTIM 1 Mu1.0021 In2.005 In2.004 0.04630479 0.00047206 -0.00013507 -0.00000006 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.11515912 0.00002871 0.00001592 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.08753251 0.00000142 0.00000066 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.05039108 -0.00088734 -0.00026133 0.00000023 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.04779519 -0.00008264 -0.00002319 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.04421870 0.00044121 0.00010115 0.00000004 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.01741123 -0.00002168 -0.00000205 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 0.01709840 0.00000304 -0.00000026 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.21872593 -0.00016227 0.00014651 -0.00000002 VJTIM 1 Mu1.0009 In2.006 In2.003 0.21908937 -0.00009465 0.00006205 -0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.003 0.22284892 -0.00017025 0.00014944 -0.00000003 VJTIM 1 Mu1.0011 In2.006 In2.003 0.24011759 -0.00000031 0.00000140 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.003 0.26726752 -0.00007250 0.00007693 -0.00000001 VJTIM 1 Mu1.0013 In2.006 In2.003 0.26835789 -0.00031807 0.00033286 -0.00000011 VJTIM 1 Mu1.0014 In2.006 In2.003 0.27084408 -0.00043679 0.00043013 -0.00000019 VJTIM 1 Mu1.0015 In2.006 In2.003 0.28789013 -0.00079489 0.00087450 -0.00000070 VJTIM 1 Mu1.0016 In2.006 In2.003 0.29004323 -0.00034391 0.00036567 -0.00000013 VJTIM 1 Mu1.0017 In2.006 In2.003 0.29169205 0.00003363 -0.00002664 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.73872300 0.00006702 0.00006303 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.71109638 -0.00000206 -0.00000413 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.67395496 0.00562757 0.00537312 0.00003024 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.67135906 0.00012451 0.00014648 0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.66778257 -0.00185374 -0.00171127 0.00000317 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.64097510 0.00015094 0.00014628 0.00000002 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.60646548 0.00001857 0.00001909 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.40483794 -0.00001129 0.00000283 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.40447450 -0.00004798 -0.00002623 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.40071495 -0.00020837 -0.00018332 0.00000004 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.38344628 0.00003645 0.00003529 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.35629636 0.00003330 0.00006994 0.00000000 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.35520599 -0.00015217 -0.00000083 0.00000000 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.35271979 0.00035321 0.00043369 0.00000015 VJTIM 1 Mu1.0015 In2.006 In2.004 -0.33567374 0.00025584 0.00035304 0.00000009 VJTIM 1 Mu1.0016 In2.006 In2.004 -0.33352064 0.00040229 0.00050972 0.00000021 VJTIM 1 Mu1.0017 In2.006 In2.004 -0.33187183 0.00000405 0.00000724 0.00000000 VJTIM 1 Mu1.0018 In2.006 In2.004 -0.28605956 0.00248568 0.00237048 0.00000589 VJTIM 1 Mu1.0019 In2.006 In2.004 -0.28535704 -0.00131655 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0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.06190456 0.00114637 0.00043318 0.00000050 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.05930866 0.00028887 0.00009301 0.00000003 VJTIM 1 Mu1.0005 In2.007 In2.003 -0.05573217 0.00006616 0.00001804 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.003 -0.02892470 0.00000104 0.00000032 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.003 0.00558493 0.00000224 0.00000007 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.003 0.20721246 -0.00007210 0.00006549 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.003 0.20757590 0.00004885 -0.00004698 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.003 0.21133545 0.00001923 -0.00000782 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.003 0.22860412 -0.00000214 0.00000158 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.003 0.25575404 -0.00025767 0.00025256 -0.00000007 VJTIM 1 Mu1.0013 In2.007 In2.003 0.25684442 -0.00015763 0.00015155 -0.00000002 VJTIM 1 Mu1.0014 In2.007 In2.003 0.25933061 -0.00016074 0.00015741 -0.00000003 VJTIM 1 Mu1.0015 In2.007 In2.003 0.27637666 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0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.74795267 -0.00557393 -0.00502008 0.00002798 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.74535677 -0.00009567 -0.00008457 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.74178029 0.00016895 0.00020031 0.00000003 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.71497281 -0.00001735 -0.00001950 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.68046319 -0.00001615 -0.00000219 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.47883565 -0.00002883 -0.00001377 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.47847221 0.00007336 0.00005986 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.47471266 -0.00012022 -0.00010630 0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.45744399 0.00000352 0.00000139 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.005 -0.43029407 -0.00004851 -0.00006947 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.42920370 -0.00003093 -0.00009550 0.00000000 VJTIM 1 Mu1.0014 In2.007 In2.005 -0.42671750 0.00003319 0.00001723 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.005 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Mu1.0007 In2.007 In2.006 -0.74374391 0.00000756 -0.00000361 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.54211637 0.00031268 0.00043458 0.00000014 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.54175293 -0.00034754 -0.00036474 0.00000013 VJTIM 1 Mu1.0010 In2.007 In2.006 -0.53799338 0.00060017 0.00060487 0.00000036 VJTIM 1 Mu1.0011 In2.007 In2.006 -0.52072471 -0.00001938 -0.00002089 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.006 -0.49357479 0.00043998 0.00049151 0.00000022 VJTIM 1 Mu1.0013 In2.007 In2.006 -0.49248442 0.00018945 0.00036134 0.00000007 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.48999822 -0.00005928 -0.00004629 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.47295217 -0.00007397 0.00025294 -0.00000002 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.47079907 0.00047873 0.00051688 0.00000025 VJTIM 1 Mu1.0017 In2.007 In2.006 -0.46915026 0.00001403 0.00000396 0.00000000 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.42333799 -0.00039518 -0.00033181 0.00000013 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.42263547 0.00039784 0.00045220 0.00000018 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.15579653 -0.00054083 -0.00041260 0.00000022 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.15425436 0.00129444 0.00104201 0.00000135 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.17269443 0.00003602 0.00002741 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.14506782 -0.00000335 -0.00000232 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.10792639 0.00076201 0.00047557 0.00000036 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.10533050 0.00012358 0.00006880 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.10175401 -0.00004548 -0.00002413 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.003 -0.07494654 0.00000495 0.00000200 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.003 -0.04043691 0.00000151 0.00000012 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.003 0.16119063 0.00002149 -0.00001844 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.003 0.16155407 0.00001474 -0.00001262 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.003 0.16531362 -0.00001998 0.00000504 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.003 0.18258228 0.00000181 -0.00000315 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.003 0.20973221 -0.00010555 0.00009883 -0.00000001 VJTIM 1 Mu1.0013 In2.008 In2.003 0.21082258 0.00005055 -0.00005183 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.003 0.21330877 0.00005706 -0.00005469 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.003 0.23035482 0.00005266 -0.00005006 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.003 0.23250792 0.00011712 -0.00010890 -0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.003 0.23415674 -0.00000286 -0.00000259 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.003 0.27996901 -0.00006281 -0.00000218 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.003 0.28067153 -0.00004957 0.00005421 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.79625831 -0.00026796 -0.00021656 0.00000006 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.76863169 0.00002355 0.00002033 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.73149027 -0.00381083 -0.00355394 0.00001354 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.72889437 -0.00037082 -0.00034809 0.00000013 VJTIM 1 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0.00001427 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.004 -0.34359487 -0.00015150 0.00034146 -0.00000005 VJTIM 1 Mu1.0019 In2.008 In2.004 -0.34289235 0.00002041 0.00003471 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.004 -0.07605341 -0.00027888 -0.00010882 0.00000003 VJTIM 1 Mu1.0021 In2.008 In2.004 -0.07451123 -0.00017625 -0.00003564 0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.85874254 -0.00007052 -0.00007487 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.83111593 0.00000237 0.00000443 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.79397450 -0.00319004 -0.00277663 0.00000886 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.79137861 -0.00004850 -0.00004545 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.78780212 0.00004225 0.00005828 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.76099465 -0.00000639 -0.00000849 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.72648502 -0.00000840 -0.00000832 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.52485749 0.00005099 0.00008906 0.00000000 VJTIM 1 Mu1.0009 In2.008 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Mu1.0018 In2.008 In2.007 -0.48087330 0.00018295 0.00006724 0.00000001 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.48017078 0.00003493 0.00004060 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.21333184 -0.00018667 -0.00016669 0.00000003 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.21178966 0.00389546 0.00349784 0.00001363 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.18498392 -0.00009353 -0.00006151 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.15735730 0.00000443 0.00000318 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.12021587 -0.00050961 -0.00030567 0.00000016 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.11761998 -0.00043015 -0.00024559 0.00000011 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.11404349 -0.00007302 -0.00003888 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.08723602 -0.00000151 -0.00000087 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.05272639 -0.00000123 -0.00000034 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.14890114 -0.00007859 0.00005793 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.14926458 -0.00008617 0.00006295 -0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.003 0.15302413 -0.00000652 0.00000011 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.17029280 0.00000069 0.00000154 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.19744273 0.00045839 -0.00038628 -0.00000018 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19853310 -0.00043032 0.00036364 -0.00000016 VJTIM 1 Mu1.0014 In2.009 In2.003 0.20101929 0.00008491 -0.00007269 -0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.003 0.21806534 0.00036749 -0.00032844 -0.00000012 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22021844 -0.00036977 0.00032934 -0.00000012 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22186725 -0.00001247 0.00001132 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26767952 -0.00005655 0.00005616 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.26838204 -0.00007043 0.00006996 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.80854779 0.00078462 0.00057248 0.00000045 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.78092118 -0.00007532 -0.00005917 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.004 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Mu1.0016 In2.009 In2.004 -0.40334543 0.00093191 0.00097945 0.00000091 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.40169662 0.00002015 0.00002182 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.35588435 0.00017276 0.00015714 0.00000003 VJTIM 1 Mu1.0019 In2.009 In2.004 -0.35518183 0.00019261 0.00020074 0.00000004 VJTIM 1 Mu1.0020 In2.009 In2.004 -0.08834289 0.00095326 0.00043354 0.00000041 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.08680072 -0.00106000 -0.00048257 0.00000051 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.87103203 -0.00022227 -0.00013483 0.00000003 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.84340541 0.00002103 0.00001365 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.80626399 0.00026658 0.00022257 0.00000006 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.80366809 -0.00018231 -0.00017029 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.80009160 -0.00010773 -0.00008738 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.77328413 0.00000292 0.00000312 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.73877450 0.00000192 0.00000242 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.53714697 -0.00014093 -0.00009470 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.53678353 -0.00011381 -0.00007176 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.53302398 0.00020654 0.00015226 0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.51575531 -0.00001197 -0.00000703 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.48860539 0.00007502 0.00008882 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.48751501 -0.00007521 -0.00008615 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.48502882 0.00000426 0.00000542 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.46798277 0.00016978 0.00021002 0.00000004 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.46582967 -0.00017354 -0.00019370 0.00000003 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46418086 -0.00000517 -0.00000654 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.41836859 0.00003452 0.00001460 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.41766607 -0.00002425 -0.00002573 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.15082713 -0.00010048 -0.00007361 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.14928495 0.00009915 0.00007109 0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.93431275 0.00152558 0.00099845 0.00000152 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.90668613 -0.00010758 -0.00007068 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.86954471 -0.00212202 -0.00167439 0.00000355 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.86694881 -0.00174666 -0.00135966 0.00000237 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.86337232 -0.00026106 -0.00019637 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.83656485 0.00001253 0.00000785 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.80205522 -0.00000120 -0.00000136 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.60042769 0.00063676 0.00064539 0.00000041 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.60006425 0.00063045 0.00064410 0.00000041 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.59630470 -0.00123831 -0.00110191 0.00000136 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.57903603 0.00004249 0.00003946 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.55188610 -0.00078105 -0.00086150 0.00000067 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.55079573 0.00079206 0.00085035 0.00000067 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.54830954 0.00005644 0.00002285 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.53126349 0.00117657 0.00119118 0.00000140 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52911039 -0.00122359 -0.00124889 0.00000153 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52746158 -0.00005788 -0.00005700 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.48164931 -0.00011357 -0.00007663 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.48094679 -0.00020009 -0.00019988 0.00000004 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.21410785 0.00096054 0.00088245 0.00000085 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.21256567 -0.00116914 -0.00106270 0.00000124 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.94582622 0.00030779 0.00019320 0.00000006 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.91819961 -0.00002524 -0.00001970 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 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Mu1.0016 In2.009 In2.007 -0.54062387 0.00014101 0.00014574 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.53897505 0.00000004 0.00000003 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.49316278 0.00000889 0.00001881 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49246026 0.00002488 0.00002661 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.22562132 0.00027363 0.00024965 0.00000007 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.22407915 -0.00050910 -0.00046593 0.00000024 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.99184806 -0.00013228 -0.00009325 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.96422144 0.00000683 0.00000807 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.92708001 0.00044380 0.00033815 0.00000015 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.92448412 0.00035007 0.00026345 0.00000009 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.92090763 0.00005580 0.00004044 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.89410016 -0.00000011 0.00000014 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.85959053 0.00000034 0.00000112 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.65796300 -0.00018319 -0.00010460 0.00000002 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.65759956 -0.00020568 -0.00012500 0.00000003 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.65384001 0.00011388 0.00010154 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.63657134 -0.00000031 -0.00000706 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.60942141 -0.00015671 -0.00015194 0.00000002 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.60833104 0.00014839 0.00016293 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.60584485 -0.00003620 -0.00003415 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.58879880 -0.00025818 -0.00024158 0.00000006 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58664570 0.00026235 0.00025121 0.00000007 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.58499689 0.00001012 0.00000973 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53918462 0.00004683 0.00003307 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53848210 0.00004713 0.00004719 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 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Mu2.0006 In2.003 In1.009 0.13934078 0.00070250 -0.00056319 -0.00000040 VJTIM 2 Mu2.0007 In2.003 In1.009 0.16656137 0.00006040 -0.00005444 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.009 0.20670586 0.00008099 -0.00008503 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.00872366 -0.00000752 0.00000090 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.01231390 -0.00000295 -0.00000009 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.03995996 -0.00000216 0.00000052 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.07787553 -0.00065830 0.00031950 -0.00000021 VJTIM 2 Mu2.0005 In2.003 In1.010 0.07967391 -0.00032608 0.00016114 -0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.010 0.08146064 0.00023015 -0.00010998 -0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.010 0.10868124 0.00001154 -0.00000607 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14882573 -0.00176366 0.00149047 -0.00000263 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.00298795 -0.00001815 -0.00000034 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 0.00060229 -0.00012054 0.00000046 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.02824834 -0.00001367 0.00000230 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.06616391 -0.00007021 0.00003223 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06796229 0.00012815 -0.00006018 -0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06974903 0.00062962 -0.00027409 -0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.011 0.09696962 0.00004324 -0.00002583 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.13711411 -0.00011748 0.00009155 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.06675027 -0.00005137 -0.00002164 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.06316003 -0.00001537 -0.00000441 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.03551397 -0.00000058 -0.00000005 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.00240160 -0.00036909 0.00000608 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.00419998 0.00012467 -0.00000206 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.012 0.00598671 0.00028284 -0.00000988 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.03320731 0.00001337 -0.00000238 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.07335180 0.00227291 -0.00102380 -0.00000233 VJTIM 2 Mu2.0009 In2.003 In1.012 0.27106959 0.00003937 -0.00004106 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.27152411 -0.00007985 0.00008267 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27527871 0.00008321 -0.00007971 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.29294338 -0.00000003 0.00000001 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.09112139 0.00000039 -0.00000066 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.08753115 0.00001729 0.00000254 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.05988510 -0.00000203 -0.00000070 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.02196953 0.00015884 0.00002556 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.02017114 0.00000800 -0.00000405 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.01838441 0.00082196 0.00008359 0.00000007 VJTIM 2 Mu2.0007 In2.003 In1.013 0.00883618 0.00006205 -0.00000302 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.04898067 -0.00012754 0.00003930 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.013 0.24669846 -0.00014399 0.00013550 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.013 0.24715298 -0.00010806 0.00010109 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25090758 0.00018907 -0.00017070 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.013 0.26857225 0.00000318 -0.00000413 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.013 0.29487635 -0.00011843 0.00011505 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.013 0.29678083 0.00005278 -0.00003638 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.11632590 0.00011896 0.00008119 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.11273566 0.00002542 0.00001162 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.08508960 -0.00000004 0.00000004 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.04717403 -0.00034265 -0.00008848 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.04537565 0.00043270 0.00012262 0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.04358892 0.00051810 0.00011790 0.00000006 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.01636832 0.00002093 0.00000182 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.02377617 0.00173316 -0.00026060 -0.00000045 VJTIM 2 Mu2.0009 In2.003 In1.014 0.22149396 -0.00016250 0.00013418 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.014 0.22194848 -0.00007816 0.00005953 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.22570308 0.00020442 -0.00017801 -0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.014 0.24336775 -0.00000030 0.00000017 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.26967184 -0.00016087 0.00016590 -0.00000003 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27157633 -0.00003153 0.00002768 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.014 0.27514624 0.00048567 -0.00048854 -0.00000024 VJTIM 2 Mu2.0016 In2.003 In1.014 0.29064583 -0.00029368 0.00034217 -0.00000010 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29289192 -0.00026467 0.00027548 -0.00000007 VJTIM 2 Mu2.0018 In2.003 In1.014 0.29674794 -0.00002588 0.00001451 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.13306272 0.00004327 0.00002430 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.12947248 -0.00012491 -0.00007666 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.10182642 -0.00000644 -0.00000350 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.06391085 -0.00176699 -0.00065434 0.00000116 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.06211247 -0.00030731 -0.00010058 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.06032574 0.00046527 0.00016373 0.00000008 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.03310514 0.00000835 0.00000165 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.00703935 -0.00042964 0.00001909 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.015 0.20475714 0.00020997 -0.00019750 -0.00000004 VJTIM 2 Mu2.0010 In2.003 In1.015 0.20521166 -0.00022228 0.00021090 -0.00000005 VJTIM 2 Mu2.0011 In2.003 In1.015 0.20896626 0.00008900 -0.00007279 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.015 0.22663093 0.00000045 -0.00000127 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.25293503 0.00031321 -0.00030458 -0.00000010 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25483951 0.00049231 -0.00048444 -0.00000024 VJTIM 2 Mu2.0015 In2.003 In1.015 0.25840942 0.00002913 -0.00003611 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.015 0.27390901 0.00035744 -0.00040769 -0.00000015 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27615510 -0.00023895 0.00023237 -0.00000006 VJTIM 2 Mu2.0018 In2.003 In1.015 0.28001112 0.00000400 0.00000188 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.16247748 -0.00003365 -0.00002714 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.15888724 -0.00004784 -0.00005312 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.13124118 -0.00000799 -0.00000494 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.09332561 0.00063546 0.00034752 0.00000022 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.09152723 0.00012314 0.00004711 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.08974050 0.00095548 0.00048107 0.00000046 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.06251990 0.00008232 0.00002857 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.02237541 -0.00007845 -0.00001106 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.17534238 -0.00013737 0.00011555 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.016 0.17579690 -0.00002034 0.00001300 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.17955150 0.00011406 -0.00009676 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.19721617 0.00000972 -0.00000870 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.22352026 -0.00016254 0.00014679 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.016 0.22542475 -0.00000040 0.00000004 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.016 0.22899466 0.00026339 -0.00026777 -0.00000007 VJTIM 2 Mu2.0016 In2.003 In1.016 0.24449425 -0.00040056 0.00038662 -0.00000015 VJTIM 2 Mu2.0017 In2.003 In1.016 0.24674034 -0.00018897 0.00018685 -0.00000004 VJTIM 2 Mu2.0018 In2.003 In1.016 0.25059636 -0.00000423 0.00000780 0.00000000 VJTIM 2 Mu2.0019 In2.003 In1.016 0.29267215 0.00051656 -0.00054101 -0.00000028 VJTIM 2 Mu2.0020 In2.003 In1.016 0.29637060 -0.00051849 0.00057178 -0.00000030 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.19302848 0.00004147 0.00003368 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.18943824 -0.00007277 -0.00006469 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.16179219 -0.00000774 -0.00000585 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.12387661 -0.00090288 -0.00060755 0.00000055 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.12207823 -0.00003608 -0.00001887 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.12029150 0.00058857 0.00038102 0.00000022 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.09307091 0.00003114 0.00001571 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.05292642 0.00025219 0.00008202 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.017 0.14479137 0.00000166 -0.00000423 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.14524590 -0.00011254 0.00008655 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14900049 0.00004579 -0.00004571 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.16666516 0.00000739 -0.00000741 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.19296926 -0.00008351 0.00008464 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19487374 0.00017511 -0.00014586 -0.00000003 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19844366 0.00024272 -0.00021752 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.017 0.21394325 0.00013432 -0.00011189 -0.00000002 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21618933 -0.00020499 0.00018011 -0.00000004 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22004535 0.00000534 -0.00001301 0.00000000 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26212115 0.00010057 -0.00016733 -0.00000002 VJTIM 2 Mu2.0020 In2.003 In1.017 0.26581960 -0.00016300 0.00016987 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.007 0.02601032 -0.00002796 0.00000352 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.02960056 -0.00020115 0.00002951 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 0.05724661 -0.00001168 0.00000419 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.09516218 0.00002574 -0.00000543 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.007 0.09696057 0.00016934 -0.00010230 -0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.007 0.09874730 0.00040815 -0.00017606 -0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12596789 0.00002929 -0.00002148 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.16611238 0.00023522 -0.00021396 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.008 0.00933889 -0.00000791 0.00000094 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.01292913 -0.00001541 0.00000037 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.04057519 -0.00000011 -0.00000007 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.07849076 -0.00035259 0.00017149 -0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.008 0.08028914 -0.00067950 0.00033777 -0.00000023 VJTIM 2 Mu2.0006 In2.004 In1.008 0.08207587 -0.00002978 0.00002887 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.008 0.10929647 -0.00000711 0.00000445 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.14944096 -0.00177904 0.00150771 -0.00000268 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.55696008 0.00016307 0.00015819 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.55336984 0.00093290 0.00088882 0.00000083 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.52572378 0.00008006 0.00008804 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.48780821 -0.00026416 -0.00022957 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.48600983 -0.00039558 -0.00045619 0.00000018 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.48422310 -0.00262977 -0.00256937 0.00000676 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45700251 -0.00023117 -0.00025588 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.41685801 -0.00034879 -0.00038197 0.00000013 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21914022 0.00000349 0.00000578 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.21868570 0.00002808 0.00002285 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21493110 0.00011487 0.00005995 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.19726643 -0.00005536 -0.00003718 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.17096234 0.00005620 0.00005686 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16905785 -0.00008876 -0.00007159 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16548794 0.00020137 0.00010601 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.14998835 -0.00004876 -0.00006117 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14774226 -0.00008165 -0.00008856 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.14388624 0.00000754 -0.00001010 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.10181045 0.00008471 0.00005881 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.09811200 -0.00013407 -0.00008133 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.009 0.11910876 -0.00001347 0.00000840 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.16727331 -0.00026585 0.00022463 -0.00000006 VJTIM 2 Mu2.0023 In2.004 In1.009 0.16872260 0.00025566 -0.00021797 -0.00000006 VJTIM 2 Mu2.0024 In2.004 In1.009 0.21688608 -0.00004881 0.00005147 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.61484021 -0.00043870 -0.00042018 0.00000018 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.61124997 0.00007767 0.00006420 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.58360392 0.00000173 0.00000035 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.54568834 0.00275891 0.00299258 0.00000826 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54388996 0.00279239 0.00302572 0.00000845 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54210323 -0.00044083 -0.00043356 0.00000019 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.51488264 -0.00000205 0.00000365 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47473815 0.00799730 0.00880125 0.00007039 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.27702036 0.00009715 0.00007995 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.27656584 -0.00008609 -0.00006862 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.27281124 0.00002456 0.00002148 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.25514657 0.00000722 0.00000691 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.22884247 0.00002162 0.00005401 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.22693799 0.00002998 0.00006318 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.22336807 -0.00012521 -0.00012483 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.20786848 -0.00031051 -0.00027960 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.20562240 0.00030023 0.00026773 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.20176638 -0.00002064 -0.00000911 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.15969058 0.00071686 0.00069423 0.00000050 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.15599213 0.00069881 0.00066342 0.00000046 VJTIM 2 Mu2.0021 In2.004 In1.010 0.06122862 0.00023413 -0.00009535 -0.00000002 VJTIM 2 Mu2.0022 In2.004 In1.010 0.10939318 0.00075860 -0.00044696 -0.00000034 VJTIM 2 Mu2.0023 In2.004 In1.010 0.11084247 0.00072941 -0.00043244 -0.00000032 VJTIM 2 Mu2.0024 In2.004 In1.010 0.15900595 0.00353758 -0.00302767 -0.00001071 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.62655183 0.00008923 0.00008677 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.62296159 0.00068857 0.00065451 0.00000045 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.59531554 0.00005877 0.00006009 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.55739996 0.00006917 0.00009064 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55560158 -0.00019807 -0.00023561 0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55381485 -0.00243063 -0.00251823 0.00000612 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.52659426 -0.00020890 -0.00022612 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48644976 0.00050778 0.00054280 0.00000028 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28873197 -0.00001606 0.00001111 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28827745 0.00000586 0.00003170 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28452285 0.00017578 0.00014960 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.26685819 -0.00003651 -0.00003585 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24055409 0.00005444 0.00008733 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23864960 -0.00008259 -0.00010295 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23507969 0.00005447 0.00002046 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.21958010 0.00020448 0.00019723 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21733401 0.00023061 0.00021783 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21347799 -0.00003683 -0.00003811 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17140220 -0.00057524 -0.00050048 0.00000029 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16770375 0.00054747 0.00048801 0.00000027 VJTIM 2 Mu2.0021 In2.004 In1.011 0.04951701 -0.00000502 0.00000097 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.09768156 0.00024188 -0.00011925 -0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.011 0.09913085 -0.00025761 0.00012876 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.14729433 0.00000411 -0.00001059 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.69031414 -0.00027685 -0.00027636 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.68672390 0.00029897 0.00028909 0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.65907785 0.00001845 0.00001904 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.62116227 0.00140748 0.00149214 0.00000210 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.61936389 -0.00263449 -0.00255943 0.00000674 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.61757716 -0.00081334 -0.00081894 0.00000067 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.59035657 -0.00004333 -0.00004119 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55021208 -0.01011638 -0.01046757 0.00010589 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35249429 -0.00002729 -0.00004289 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35203976 -0.00001523 0.00000086 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.34828517 0.00010751 0.00009299 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.33062050 -0.00001476 -0.00001621 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30431640 -0.00004033 -0.00006247 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30241192 -0.00005639 -0.00009645 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.29884200 -0.00015982 -0.00014503 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.28334241 0.00000966 0.00002891 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28109633 -0.00009620 -0.00002304 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.27724031 -0.00000218 -0.00000185 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23516451 -0.00004920 -0.00000998 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23146606 0.00035286 0.00007758 0.00000003 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.01424531 0.00005583 0.00000592 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 0.03391925 0.00030519 -0.00005703 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.012 0.03536854 0.00083115 -0.00017503 -0.00000015 VJTIM 2 Mu2.0024 In2.004 In1.012 0.08353202 0.00046573 -0.00022425 -0.00000010 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.71468527 0.00015462 0.00014743 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.71109503 0.00063325 0.00063354 0.00000040 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.68344897 0.00005508 0.00005477 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.64553340 -0.00044984 -0.00049999 0.00000022 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64373502 -0.00017901 -0.00011247 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.64194829 -0.00369696 -0.00364559 0.00001348 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.61472770 -0.00032482 -0.00031896 0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.57458320 0.00056259 0.00057860 0.00000033 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.37686541 -0.00001770 0.00002230 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.37641089 0.00002614 0.00006261 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37265629 0.00022246 0.00024304 0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35499162 -0.00004634 -0.00005774 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.32868753 0.00018776 0.00019357 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32678304 -0.00012422 -0.00012855 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32321313 -0.00031599 -0.00027356 0.00000009 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.30771354 0.00030883 0.00040166 0.00000012 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.30546745 0.00030854 0.00040532 0.00000013 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30161143 -0.00004610 -0.00003874 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25953564 -0.00118536 -0.00129217 0.00000153 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25583719 0.00112323 0.00124429 0.00000140 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.03861643 -0.00003129 -0.00000747 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 0.00954812 0.00049418 -0.00002642 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.013 0.01099741 -0.00069733 0.00004356 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.013 0.05916089 0.00007084 -0.00002729 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.73988977 -0.00070291 -0.00062641 0.00000044 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.73629953 0.00015031 0.00014005 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.70865348 -0.00000299 -0.00000268 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.67073790 0.00167267 0.00153919 0.00000257 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.66893952 -0.00318011 -0.00314824 0.00001001 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.66715279 -0.00217943 -0.00202437 0.00000441 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.63993220 -0.00014288 -0.00013410 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.59978771 -0.00788882 -0.00812404 0.00006409 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.40206992 0.00000868 0.00004963 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.40161540 -0.00001797 -0.00002338 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.39786080 0.00017542 0.00015359 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.38019613 -0.00002636 -0.00002460 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.35389203 0.00003152 0.00013694 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.35198755 0.00027320 0.00028356 0.00000008 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.34841763 -0.00038641 -0.00046069 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.33291804 -0.00003047 -0.00012535 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.33067196 -0.00001732 0.00006029 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32681594 -0.00002164 -0.00001677 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.28474014 -0.00079353 -0.00063791 0.00000051 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28104169 0.00047104 0.00033751 0.00000016 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.06382094 0.00053299 0.00018001 0.00000010 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.01565638 0.00100969 0.00008994 0.00000009 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.01420709 -0.00227203 -0.00018323 0.00000042 VJTIM 2 Mu2.0024 In2.004 In1.014 0.03395639 0.00266023 -0.00055388 -0.00000147 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.75662659 -0.00137293 -0.00117908 0.00000162 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.75303635 0.00100673 0.00085605 0.00000086 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.72539030 0.00006460 0.00005832 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.68747472 0.00703481 0.00666473 0.00004689 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.68567634 0.00126443 0.00116974 0.00000148 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68388961 -0.00202871 -0.00197609 0.00000401 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.65666902 -0.00006697 -0.00006439 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.61652453 0.00198379 0.00197351 0.00000392 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41880673 0.00005807 -0.00007485 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41835221 -0.00011177 -0.00004687 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41459762 0.00033828 0.00031884 0.00000011 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.39693295 -0.00003954 -0.00004791 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.37062885 -0.00056943 -0.00067557 0.00000038 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36872437 -0.00079117 -0.00082591 0.00000065 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36515445 -0.00013771 -0.00008631 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.34965486 -0.00077295 -0.00052009 0.00000040 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34740878 0.00054937 0.00058147 0.00000032 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34355276 0.00000205 -0.00000462 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.30147696 -0.00056684 -0.00081492 0.00000046 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29777851 -0.00004211 0.00007635 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.08055776 -0.00009709 -0.00000463 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.03239320 0.00032823 0.00006162 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.03094391 0.00432767 0.00076740 0.00000332 VJTIM 2 Mu2.0024 In2.004 In1.015 0.01721957 -0.00190008 0.00019518 -0.00000037 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.78604135 0.00063253 0.00054776 0.00000035 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.78245111 0.00084038 0.00080028 0.00000067 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.75480506 0.00007799 0.00007162 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.71688948 -0.00254422 -0.00240630 0.00000612 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.71509110 -0.00049516 -0.00042098 0.00000021 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.71330437 -0.00437071 -0.00414332 0.00001811 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.68608378 -0.00041655 -0.00038981 0.00000016 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.64593929 0.00036764 0.00036724 0.00000014 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.44822150 -0.00007428 -0.00000583 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.44776698 0.00004667 0.00005971 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.44401238 0.00023707 0.00022136 0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.42634771 -0.00006398 -0.00007250 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.40004361 0.00027193 0.00025300 0.00000007 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.39813913 0.00005823 -0.00000333 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.39456921 -0.00005061 0.00015710 -0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.37906962 0.00073124 0.00074849 0.00000055 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.37682354 0.00026605 0.00033884 0.00000009 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.37296752 -0.00005266 -0.00007408 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.33089172 -0.00103354 -0.00142862 0.00000148 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.32719327 0.00127491 0.00151840 0.00000194 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.10997252 0.00002577 0.00000388 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.06180796 0.00007673 0.00002493 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.06035867 -0.00137618 -0.00044078 0.00000061 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.01219519 -0.00182641 -0.00012817 0.00000023 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.81659236 -0.00078768 -0.00065487 0.00000052 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.81300212 0.00082291 0.00068964 0.00000057 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.78535606 0.00005768 0.00004797 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.74744049 0.00384109 0.00350082 0.00001345 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.74564211 -0.00025409 -0.00024808 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.74385538 -0.00267707 -0.00244719 0.00000655 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.71663478 -0.00016746 -0.00015059 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.67649029 -0.00120241 -0.00117607 0.00000141 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.47877250 0.00004816 0.00004072 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.47831798 -0.00004809 -0.00000194 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47456338 0.00037065 0.00030089 0.00000011 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.45689871 -0.00004186 -0.00004602 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.43059462 -0.00013257 -0.00000353 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42869013 -0.00024490 -0.00022117 0.00000005 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42512022 -0.00033957 -0.00029613 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.40962063 -0.00032200 -0.00030705 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40737454 0.00044167 0.00045255 0.00000020 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.40351852 -0.00003919 -0.00002925 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.36144273 -0.00072195 -0.00039331 0.00000028 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.35774428 0.00024880 0.00029313 0.00000007 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.14052352 -0.00001914 -0.00000184 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.09235897 0.00091016 0.00039417 0.00000036 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.09090968 0.00042714 0.00019567 0.00000008 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.04274620 0.00410019 0.00099145 0.00000407 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.03647392 0.00001407 0.00000294 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.03288368 0.00014228 0.00002710 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.00523763 0.00000941 0.00000030 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.03267795 0.00014317 -0.00003073 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.03447633 -0.00011612 0.00003363 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03626306 0.00036202 -0.00004119 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.007 0.06348365 0.00003284 -0.00001032 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.10362815 0.00027825 -0.00017023 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.05314534 0.00005425 0.00001846 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.04955510 -0.00000284 -0.00000055 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.02190905 0.00000156 0.00000023 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.01600652 -0.00006694 0.00000247 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01780490 0.00033576 -0.00004095 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01959164 0.00017431 -0.00001361 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.04681223 0.00001491 -0.00000339 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.08695672 -0.00211791 0.00111884 -0.00000237 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28467451 -0.00005949 0.00006328 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28512903 0.00005773 -0.00005975 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28888363 0.00003593 -0.00003819 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.61944432 -0.00006539 -0.00006431 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.61585408 -0.00031931 -0.00030307 0.00000010 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.58820802 -0.00003189 -0.00003344 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.55029245 -0.00071635 -0.00074085 0.00000053 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.54849407 0.00019266 0.00025174 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.54670734 -0.00302945 -0.00273161 0.00000828 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.51948674 -0.00027873 -0.00028929 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.47934225 -0.00040210 -0.00042095 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28162446 -0.00001383 -0.00001507 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.28116994 -0.00001511 -0.00001433 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.27741534 -0.00000111 0.00001272 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.25975067 -0.00003096 -0.00003091 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23344657 -0.00003179 -0.00006650 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.23154209 0.00003996 0.00006878 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.22797217 -0.00007618 -0.00007546 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.21247259 0.00015804 0.00016386 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21022650 0.00015922 0.00016323 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20637048 0.00000212 0.00000555 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.16429469 0.00005578 0.00006310 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.16059624 -0.00007613 -0.00006430 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.05662452 0.00000478 -0.00000193 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.10478907 0.00020812 -0.00011471 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.009 0.10623836 -0.00018132 0.00009930 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.15440184 0.00000540 -0.00000610 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.67732445 0.00027088 0.00027573 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.67373421 0.00011315 0.00011066 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.64608816 0.00001276 0.00001476 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.60817258 0.00230565 0.00225366 0.00000520 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.60637420 -0.00125711 -0.00135811 0.00000171 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.60458747 -0.00060746 -0.00056003 0.00000034 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.57736688 -0.00002012 -0.00001660 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.53722238 0.00937980 0.00977712 0.00009171 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.33950459 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0.00076096 0.00058973 0.00000045 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.79878377 0.00005346 0.00006785 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.77113772 0.00001911 0.00001828 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.73322214 0.00214773 0.00206488 0.00000443 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.73142376 0.00151624 0.00154232 0.00000234 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.72963703 -0.00004549 -0.00007144 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.70241644 0.00003007 0.00003145 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.66227194 -0.00924296 -0.00892685 0.00008251 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.46455415 -0.00000953 0.00000420 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.46409963 -0.00000041 -0.00002898 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.46034504 0.00008692 0.00009697 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.44268037 -0.00000844 -0.00000434 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.41637627 0.00011581 0.00012851 0.00000001 VJTIM 2 Mu2.0014 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0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.77937372 -0.00221701 -0.00191240 0.00000424 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.77757534 -0.00028221 -0.00033318 0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.77578861 -0.00339266 -0.00314052 0.00001065 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.74856802 -0.00032983 -0.00029721 0.00000010 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.70842352 0.00044472 0.00041504 0.00000018 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.51070573 -0.00004940 -0.00010615 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.51025121 0.00001318 0.00000206 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.50649662 -0.00008188 -0.00001450 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.48883195 -0.00004910 -0.00005789 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.46252785 -0.00002526 -0.00003349 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.46062336 0.00003328 0.00008350 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.45705345 -0.00007684 -0.00009603 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.016 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2 Mu2.0005 In2.005 In1.017 -0.80812635 0.00019442 0.00017732 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.80633961 -0.00192946 -0.00171202 0.00000330 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.77911902 -0.00010987 -0.00009391 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.73897453 -0.00136335 -0.00125216 0.00000171 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.54125674 0.00000054 0.00000128 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.54080222 -0.00013534 -0.00017674 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53704762 -0.00009502 -0.00002936 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.51938295 -0.00001772 -0.00001868 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49307885 -0.00007463 -0.00015433 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.49117437 0.00004133 0.00003472 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48760445 0.00004250 0.00002811 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.47210487 0.00015219 0.00012096 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46985878 -0.00012443 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In2.006 In1.007 -0.02701766 -0.00116855 -0.00016737 0.00000020 VJTIM 2 Mu2.0007 In2.006 In1.007 0.00020293 -0.00007091 0.00000008 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.04034743 -0.00024039 0.00006028 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.23806522 0.00010738 -0.00007409 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.23851974 0.00006993 -0.00004775 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24227433 -0.00027623 0.00019592 -0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.007 0.25993900 -0.00000344 0.00000076 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.28624310 0.00007792 -0.00007159 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28814759 0.00001958 -0.00002945 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29171750 -0.00070973 0.00071991 -0.00000051 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.11642606 0.00011303 0.00007797 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.11283582 -0.00004449 -0.00002089 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.08518977 0.00000162 0.00000104 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.04727420 0.00036467 0.00011194 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04547581 -0.00051894 -0.00013223 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.04368908 -0.00064685 -0.00014506 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.01646849 -0.00003059 -0.00000266 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.02367600 0.00174105 -0.00026101 -0.00000045 VJTIM 2 Mu2.0009 In2.006 In1.008 0.22139379 0.00012169 -0.00009518 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 0.22184831 0.00013062 -0.00010446 -0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22560291 -0.00022413 0.00017555 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.008 0.24326758 0.00000199 -0.00000121 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.26957168 0.00005428 -0.00005844 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27147616 -0.00008705 0.00009377 -0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.008 0.27504608 -0.00052047 0.00049792 -0.00000026 VJTIM 2 Mu2.0016 In2.006 In1.008 0.29054567 0.00034018 -0.00034720 -0.00000012 VJTIM 2 Mu2.0017 In2.006 In1.008 0.29279175 0.00028469 -0.00033136 -0.00000009 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29664777 0.00004106 -0.00003425 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.68272504 0.00009911 0.00008634 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.67913480 0.00036015 0.00028268 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.65148874 0.00003848 0.00003896 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.61357317 0.00017791 0.00014430 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.61177479 0.00058206 0.00060112 0.00000035 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.60998806 0.00473397 0.00452211 0.00002141 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.58276746 0.00038127 0.00040052 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.54262297 0.00037767 0.00039280 0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.34490518 0.00013663 0.00010958 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.34445066 0.00011625 0.00008243 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34069606 -0.00008541 -0.00015905 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.32303139 0.00005795 0.00005459 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29672729 -0.00002542 -0.00004457 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29482281 -0.00003802 -0.00004066 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29125289 0.00046750 0.00059257 0.00000028 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.27575331 -0.00041758 -0.00048515 0.00000020 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27350722 -0.00037097 -0.00043973 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26965120 0.00000584 -0.00001779 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22757541 0.00154634 0.00163782 0.00000253 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.22387696 -0.00154052 -0.00163553 0.00000252 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.00665620 -0.00000538 -0.00000005 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.04150835 -0.00058213 0.00013414 -0.00000008 VJTIM 2 Mu2.0023 In2.006 In1.009 0.04295764 0.00068035 -0.00016168 -0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.009 0.09112112 0.00004081 -0.00001250 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.74060517 -0.00078564 -0.00070182 0.00000055 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.73701493 0.00003751 0.00002699 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.70936888 -0.00000232 -0.00000493 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.67145330 -0.00282307 -0.00281680 0.00000795 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.66965492 0.00232241 0.00215311 0.00000500 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.66786819 0.00241357 0.00222872 0.00000538 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.64064760 0.00015473 0.00014607 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.60050310 -0.00786291 -0.00809604 0.00006366 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.40278531 0.00006726 0.00006501 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.40233079 -0.00004322 -0.00007531 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.39857620 -0.00024358 -0.00022400 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.38091153 0.00002436 0.00002816 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.35460743 0.00019573 0.00019700 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.35270294 -0.00003023 0.00005975 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.34913303 0.00021315 0.00029133 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.33363344 -0.00005904 -0.00013586 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.33138735 0.00009412 0.00017686 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.32753133 -0.00001323 -0.00000241 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.28545554 0.00047909 0.00034883 0.00000017 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.28175709 -0.00084198 -0.00070445 0.00000059 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.06453633 0.00057335 0.00020020 0.00000011 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.01637178 -0.00193027 -0.00017902 0.00000035 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.01492249 0.00102959 0.00008700 0.00000009 VJTIM 2 Mu2.0024 In2.006 In1.010 0.03324099 0.00261502 -0.00052941 -0.00000138 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.75231679 0.00000905 0.00001027 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.74872655 0.00010470 0.00009930 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.72108049 0.00001449 0.00001730 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.68316492 -0.00000612 -0.00004516 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.68136654 0.00039233 0.00043585 0.00000017 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.67957981 0.00235681 0.00231358 0.00000545 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.65235921 0.00019699 0.00020424 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.61221472 -0.00050887 -0.00050808 0.00000026 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41449693 0.00000210 0.00002109 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41404241 0.00001526 0.00002980 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41028781 0.00011371 0.00010321 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.39262314 0.00001423 0.00001419 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36631904 -0.00001973 -0.00001828 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36441456 -0.00002746 -0.00004386 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36084465 0.00026913 0.00036445 0.00000010 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.34534506 -0.00019857 -0.00022189 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34309897 -0.00020276 -0.00021885 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.33924295 -0.00003254 -0.00004518 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29716716 0.00063331 0.00072441 0.00000046 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29346871 -0.00062760 -0.00070727 0.00000044 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.07624795 0.00000448 0.00000236 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.02808340 -0.00014504 -0.00002379 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.02663411 0.00016002 0.00002356 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.011 0.02152937 0.00005778 -0.00000718 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.81607910 -0.00081170 -0.00062185 0.00000050 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.81248886 0.00033943 0.00029179 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.78484281 0.00001659 0.00001556 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.74692723 -0.00168904 -0.00167821 0.00000283 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.74512885 -0.00257737 -0.00243296 0.00000627 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74334212 0.00073055 0.00067787 0.00000050 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.71612153 0.00002319 0.00001838 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67597703 0.01000199 0.00956565 0.00009568 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.47825924 -0.00001972 -0.00005605 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47780472 0.00002102 0.00004089 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47405012 0.00011272 0.00012154 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.45638546 -0.00000279 -0.00000042 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43008136 -0.00004131 -0.00006442 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.42817687 -0.00013922 -0.00015230 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42460696 -0.00011458 -0.00009542 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.40910737 0.00007799 0.00003926 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.40686128 -0.00030826 -0.00050391 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40300526 -0.00000306 -0.00000794 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36092947 0.00014879 0.00012764 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35723102 0.00015550 -0.00022023 -0.00000003 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.14001026 0.00067672 0.00045320 0.00000031 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.09184571 -0.00005969 -0.00002602 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.09039642 0.00076963 0.00039628 0.00000030 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.04223294 0.00037560 0.00009318 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.84045023 0.00017888 0.00013788 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.83685999 0.00057105 0.00045911 0.00000026 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.80921393 0.00006492 0.00005366 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.77129836 0.00047483 0.00049029 0.00000023 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.76949998 0.00022927 0.00013584 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.76771325 0.00163206 0.00147676 0.00000241 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.74049265 0.00017739 0.00015461 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.70034816 -0.00058050 -0.00054658 0.00000032 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.50263037 0.00011297 0.00008127 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.50217585 0.00009453 0.00008285 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49842125 -0.00002674 0.00011040 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.48075658 0.00000247 0.00000037 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45445248 0.00010161 0.00010083 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.45254800 -0.00005922 -0.00006799 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44897808 -0.00017878 -0.00009976 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.43347850 0.00019574 0.00022150 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.43123241 0.00018502 0.00022761 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42737639 -0.00002637 -0.00002775 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.38530060 -0.00038155 -0.00049118 0.00000019 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38160215 0.00046532 0.00060716 0.00000028 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.16438139 -0.00012416 -0.00009049 0.00000001 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.11621684 0.00013784 0.00007814 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.11476755 -0.00034369 -0.00021580 0.00000007 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.06660407 0.00007785 0.00003127 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.86565473 -0.00045846 -0.00037328 0.00000017 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.86206449 0.00003155 0.00003147 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.83441844 -0.00000302 -0.00000302 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.79650286 -0.00180658 -0.00150590 0.00000272 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79470448 -0.00212298 -0.00178861 0.00000380 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79291775 0.00026184 0.00021769 0.00000006 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.76569716 -0.00000310 -0.00000639 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72555266 0.00773978 0.00729070 0.00005643 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.52783487 0.00020971 0.00023803 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.52738035 -0.00020170 -0.00022812 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52362576 -0.00005993 -0.00004425 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.50596109 -0.00000468 -0.00000136 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.47965699 0.00021956 0.00030114 0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47775250 0.00022913 0.00030109 0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.47418259 -0.00004798 -0.00003447 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.45868300 0.00054294 0.00081856 0.00000044 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.45643691 -0.00053400 -0.00079972 0.00000043 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45258089 -0.00001692 -0.00001267 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.41050510 -0.00075921 -0.00125996 0.00000096 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.40680665 -0.00074086 -0.00121796 0.00000090 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.18958589 -0.00080047 -0.00065294 0.00000052 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.14142134 -0.00125178 -0.00087257 0.00000109 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.13997205 -0.00135296 -0.00094062 0.00000127 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.09180857 0.00193173 0.00102240 0.00000198 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.88239155 -0.00201502 -0.00155466 0.00000313 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.87880131 0.00114425 0.00079767 0.00000091 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.85115526 0.00005328 0.00003682 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.81323968 -0.00771140 -0.00661609 0.00005102 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.81144130 -0.00082600 -0.00065921 0.00000054 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.80965457 0.00157792 0.00142161 0.00000224 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.78243398 0.00001013 0.00001105 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.74228948 -0.00200669 -0.00184387 0.00000370 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.54457169 -0.00029897 -0.00034449 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.54411717 0.00042843 0.00039193 0.00000017 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.54036257 0.00052900 0.00055719 0.00000029 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.52269791 -0.00001769 -0.00002186 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49639381 -0.00065259 -0.00074060 0.00000048 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49448932 -0.00099061 -0.00096021 0.00000095 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49091941 -0.00025871 -0.00020500 0.00000005 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.47541982 0.00113408 0.00087864 0.00000100 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47317373 -0.00050849 -0.00052771 0.00000027 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46931771 -0.00000069 -0.00001537 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42724192 0.00028782 0.00052282 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42354347 0.00027023 0.00039868 0.00000011 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.20632271 0.00298322 0.00255611 0.00000763 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.15815816 0.00162524 0.00125549 0.00000204 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.15670887 0.00349087 0.00274095 0.00000957 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.10854539 -0.00126298 -0.00074768 0.00000094 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.91180631 0.00076882 0.00058692 0.00000045 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.90821607 0.00043504 0.00036973 0.00000016 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.88057002 0.00006501 0.00005467 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.84265444 0.00276342 0.00237278 0.00000656 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.84085606 0.00071538 0.00055596 0.00000040 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.83906933 0.00310900 0.00269393 0.00000838 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.81184874 0.00032562 0.00027575 0.00000009 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.77170424 -0.00037297 -0.00033549 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.57398645 0.00003734 0.00005705 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.57353193 -0.00005494 -0.00002064 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.56977734 0.00003419 0.00015697 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.55211267 0.00001991 0.00001660 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.52580857 0.00009683 0.00007902 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.52390408 0.00016607 0.00011272 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.52033417 0.00032013 0.00060679 0.00000019 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.50483458 -0.00063049 -0.00053837 0.00000034 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.50258849 0.00004596 0.00008888 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.49873247 -0.00004633 -0.00007167 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.45665668 0.00019913 0.00045404 0.00000009 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45295823 -0.00028305 -0.00032888 0.00000009 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.23573747 -0.00054709 -0.00049505 0.00000027 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.18757292 0.00067674 0.00054155 0.00000037 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.18612363 -0.00077419 -0.00061937 0.00000048 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.13796015 -0.00131832 -0.00092380 0.00000122 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.94235731 -0.00110630 -0.00083397 0.00000092 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.93876708 0.00071501 0.00049498 0.00000035 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.91112102 0.00004647 0.00003033 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.87320545 -0.00418237 -0.00345444 0.00001445 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.87140707 -0.00082720 -0.00066651 0.00000055 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.86962033 0.00196089 0.00164224 0.00000322 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.84239974 0.00009648 0.00008220 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.80225525 0.00117086 0.00104112 0.00000122 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.60453746 0.00000223 -0.00001088 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.60408294 0.00006214 0.00004178 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60032834 0.00043679 0.00034909 0.00000015 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.58266367 -0.00002412 -0.00001583 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.55635957 0.00003300 0.00004609 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55445509 -0.00035225 -0.00028073 0.00000010 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55088517 -0.00027211 -0.00018009 0.00000005 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.53538559 0.00069008 0.00069892 0.00000048 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53313950 -0.00058734 -0.00056994 0.00000033 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52928348 -0.00003353 -0.00002015 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48720769 0.00006928 -0.00041323 -0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.48350924 0.00002723 -0.00003373 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.26628848 0.00039808 0.00034740 0.00000014 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.21812393 -0.00164301 -0.00153586 0.00000252 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.21667463 0.00055010 0.00048347 0.00000027 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.16851116 0.00307911 0.00249195 0.00000767 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.11126811 0.00006394 0.00003347 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.10767787 0.00037231 0.00017975 0.00000007 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.08003182 0.00002934 0.00001307 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.04211625 0.00027541 0.00006326 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.04031787 -0.00062299 -0.00014011 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.03853113 -0.00027110 -0.00005167 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.01131054 -0.00001140 -0.00000062 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.02883395 -0.00005147 0.00000929 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.22655174 0.00007656 -0.00006937 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.007 0.22700626 -0.00000759 0.00000549 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23076086 -0.00028391 0.00022895 -0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.007 0.24842553 0.00000112 -0.00000639 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.27472963 0.00048558 -0.00049798 -0.00000024 VJTIM 2 Mu2.0014 In2.007 In1.007 0.27663411 -0.00031151 0.00032241 -0.00000010 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28020403 -0.00028335 0.00025455 -0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.007 0.29570362 -0.00021899 0.00023070 -0.00000005 VJTIM 2 Mu2.0017 In2.007 In1.007 0.29794970 -0.00034215 0.00036444 -0.00000012 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.12793954 -0.00005914 -0.00003256 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.12434930 -0.00005396 -0.00004101 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.09670324 -0.00000392 -0.00000238 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.05878767 0.00035421 0.00011168 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.05698929 0.00172768 0.00057744 0.00000100 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05520256 -0.00010259 -0.00002622 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.02798196 -0.00000092 0.00000011 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01216253 0.00041588 -0.00003206 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.20988032 -0.00019417 0.00018942 -0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21033484 0.00024363 -0.00023033 -0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21408944 -0.00001870 0.00000697 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.008 0.23175411 0.00000593 -0.00000739 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.25805820 -0.00042032 0.00041663 -0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.008 0.25996269 -0.00034942 0.00034847 -0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26353260 -0.00019312 0.00017274 -0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.008 0.27903219 -0.00020431 0.00020089 -0.00000004 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28127828 0.00040058 -0.00045647 -0.00000018 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28513430 0.00001635 -0.00001189 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.69423851 -0.00037558 -0.00032931 0.00000012 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.69064827 -0.00195787 -0.00167830 0.00000329 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.66300222 -0.00018318 -0.00018064 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.62508664 -0.00081793 -0.00081131 0.00000066 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.62328826 0.00140327 0.00136995 0.00000192 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.62150153 0.00112790 0.00103258 0.00000116 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59428094 0.00008435 0.00008813 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.55413644 0.00007076 0.00007229 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35641865 -0.00003760 -0.00002714 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.35596413 -0.00008765 -0.00006726 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35220953 -0.00015651 -0.00013013 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.33454487 0.00006787 0.00005343 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.30824077 -0.00055627 -0.00065505 0.00000036 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30633628 0.00044356 0.00051205 0.00000023 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30276637 0.00024608 0.00023158 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.28726678 0.00050617 0.00054274 0.00000027 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28502069 0.00064213 0.00067116 0.00000043 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28116467 0.00000419 -0.00000844 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23908888 0.00023005 0.00022766 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23539043 -0.00025492 -0.00025858 0.00000007 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.01816967 0.00001606 0.00000273 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.02999488 0.00066097 -0.00011773 -0.00000008 VJTIM 2 Mu2.0023 In2.007 In1.009 0.03144417 -0.00046551 0.00008487 -0.00000004 VJTIM 2 Mu2.0024 In2.007 In1.009 0.07960765 -0.00000564 0.00000646 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.75211864 0.00151600 0.00130275 0.00000197 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.74852840 0.00033801 0.00028071 0.00000009 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.72088235 0.00005871 0.00005409 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.68296678 -0.00137341 -0.00128462 0.00000176 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.68116839 -0.00702284 -0.00669575 0.00004702 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.67938166 0.00021748 0.00017218 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.65216107 -0.00001301 -0.00001105 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61201658 -0.00192034 -0.00192814 0.00000370 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.41429879 -0.00016511 -0.00010395 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.41384427 0.00006749 -0.00007170 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.41008967 0.00013536 0.00012985 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.39242500 -0.00005759 -0.00005670 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.36612090 0.00074573 0.00077582 0.00000058 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36421642 0.00057452 0.00068725 0.00000039 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.36064650 0.00002834 0.00005911 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34514691 0.00048290 0.00049977 0.00000024 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34290083 -0.00082447 -0.00058699 0.00000048 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33904481 -0.00001625 -0.00000442 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29696902 0.00024459 0.00016731 0.00000004 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.29327057 0.00036069 0.00056794 0.00000020 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.07604981 0.00018208 0.00004274 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.02788526 -0.00445427 -0.00071196 0.00000317 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.02643596 -0.00016641 -0.00002737 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.010 0.02172751 0.00199800 -0.00025982 -0.00000052 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.76383026 -0.00020089 -0.00017275 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.76024002 -0.00138213 -0.00118825 0.00000164 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.73259397 -0.00012660 -0.00011784 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.69467839 0.00008298 0.00006515 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69288001 -0.00041894 -0.00037576 0.00000016 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69109328 0.00028056 0.00025724 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.66387269 0.00003017 0.00002910 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.62372819 -0.00011761 -0.00011466 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.42601040 -0.00023096 -0.00026699 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42555588 -0.00024673 -0.00028051 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42180129 -0.00012857 -0.00008667 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.40413662 0.00001140 0.00000608 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.37783252 -0.00044293 -0.00050826 0.00000023 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.37592803 0.00038557 0.00043701 0.00000017 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37235812 0.00015009 0.00019246 0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.35685853 0.00002382 0.00001938 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.35461244 -0.00000324 0.00001088 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35075642 -0.00003127 -0.00004200 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.30868063 -0.00008019 -0.00009364 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30498218 0.00008933 0.00011404 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.08776142 0.00001755 0.00000618 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.03959687 0.00053496 0.00011703 0.00000006 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.03814758 -0.00050601 -0.00010826 0.00000005 VJTIM 2 Mu2.0024 In2.007 In1.011 0.01001590 0.00004127 -0.00000255 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.82759257 0.00093212 0.00077447 0.00000072 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.82400233 -0.00034694 -0.00032412 0.00000011 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.79635628 -0.00000742 -0.00000870 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.75844070 -0.00002730 0.00000031 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.75664232 0.00583027 0.00524185 0.00003056 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.75485559 0.00021263 0.00023934 0.00000005 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.72763500 0.00001713 0.00002014 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.68749051 0.00248926 0.00230326 0.00000573 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.48977272 0.00016133 0.00021660 0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.48931820 -0.00012723 -0.00019616 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.48556360 0.00010339 0.00010642 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.46789893 -0.00000873 -0.00000555 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44159483 0.00005479 0.00002832 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.43969035 0.00010806 0.00012711 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.43612043 -0.00004646 -0.00002304 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.42062084 -0.00007009 -0.00007959 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.41837476 0.00001116 -0.00043071 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.41451874 -0.00000467 -0.00001212 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37244294 0.00000034 -0.00001389 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.36874449 0.00035860 0.00008670 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.15152374 0.00036228 0.00029036 0.00000011 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.10335918 -0.00037753 -0.00021029 0.00000008 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.10190989 0.00034217 0.00019325 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.05374641 0.00022663 0.00006972 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.85196370 -0.00046744 -0.00036336 0.00000017 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.84837346 -0.00202972 -0.00160810 0.00000326 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.82072741 -0.00018512 -0.00014752 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.78281183 0.00111513 0.00094112 0.00000105 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78101345 -0.00163938 -0.00138801 0.00000228 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.77922672 -0.00006894 0.00001530 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.75200613 0.00002436 0.00002104 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.71186163 -0.00013836 -0.00012652 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51414384 -0.00035429 -0.00039951 0.00000014 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51368932 -0.00037465 -0.00036986 0.00000014 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.50993473 -0.00036611 -0.00021766 0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49227006 0.00000003 -0.00000298 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46596596 -0.00033571 -0.00037610 0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46406147 0.00017395 0.00019289 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46049156 0.00000977 0.00009402 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.44499197 -0.00051488 -0.00057121 0.00000029 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44274588 -0.00066244 -0.00070899 0.00000047 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.43888986 -0.00006287 -0.00006831 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39681407 -0.00036296 -0.00041412 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39311562 0.00039994 0.00047073 0.00000019 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.17589486 0.00000063 -0.00001085 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.12773031 0.00042031 0.00026025 0.00000011 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.12628102 -0.00043719 -0.00028006 0.00000012 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.07811754 0.00014586 0.00006545 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.87716820 0.00207699 0.00157344 0.00000327 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.87357796 0.00038028 0.00020604 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.84593191 0.00006539 0.00004836 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.80801634 0.00085499 0.00069442 0.00000059 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.80621795 0.00765399 0.00662094 0.00005068 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80443122 -0.00035522 -0.00025961 0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.77721063 -0.00001417 -0.00001329 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73706614 0.00191549 0.00177682 0.00000340 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53934835 0.00031953 0.00027153 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53889383 -0.00017673 -0.00022449 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53513923 0.00050184 0.00051559 0.00000026 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.51747456 -0.00005096 -0.00004757 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.49117046 0.00108216 0.00104124 0.00000113 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48926598 0.00072816 0.00080960 0.00000059 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48569606 -0.00008968 -0.00006454 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.47019647 -0.00043444 -0.00044975 0.00000020 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46795039 0.00110620 0.00083764 0.00000093 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46409437 0.00000554 0.00000411 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.42201858 -0.00032505 -0.00047074 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41832013 -0.00032951 -0.00057947 0.00000019 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.20109937 -0.00313712 -0.00264718 0.00000830 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.15293482 -0.00384289 -0.00293652 0.00001128 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.15148552 -0.00182712 -0.00136323 0.00000249 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.10332205 0.00140938 0.00080647 0.00000114 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.89390502 0.00225417 0.00188132 0.00000424 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.89031478 -0.00073621 -0.00060953 0.00000045 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.86266873 -0.00003262 -0.00002754 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.82475315 -0.00055219 -0.00050220 0.00000028 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82295477 -0.00072722 -0.00064032 0.00000047 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82116804 0.00014113 0.00013920 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.79394745 0.00000548 0.00000521 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75380296 -0.00044436 -0.00038460 0.00000017 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55608517 0.00043855 0.00059086 0.00000026 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55563065 -0.00056737 -0.00070723 0.00000040 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55187605 0.00008599 0.00014916 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.53421138 0.00001322 0.00000644 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.50790728 -0.00035774 -0.00027399 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50600280 -0.00024987 -0.00014899 0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50243288 -0.00003756 0.00000709 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.48693329 -0.00024674 -0.00037866 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48468721 0.00017626 0.00029611 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48083119 -0.00000257 -0.00000996 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43875539 -0.00017221 -0.00012062 0.00000002 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43505694 -0.00007354 -0.00000002 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.21783619 0.00279866 0.00259835 0.00000727 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.16967163 0.00264918 0.00209697 0.00000556 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.16822234 0.00252837 0.00199993 0.00000506 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.12005886 -0.00137508 -0.00084682 0.00000116 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.92331978 -0.00128785 -0.00102014 0.00000131 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.91972954 -0.00263823 -0.00202685 0.00000535 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.89208349 -0.00024629 -0.00019362 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.85416792 0.00099360 0.00080704 0.00000080 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.85236953 -0.00135224 -0.00108194 0.00000146 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.85058280 0.00038677 0.00037669 0.00000015 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.82336221 0.00005891 0.00004805 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.78321772 -0.00009299 -0.00008426 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.58549993 -0.00064523 -0.00061282 0.00000040 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.58504541 -0.00027703 -0.00018381 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.58129081 -0.00031139 -0.00007509 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.56362614 0.00001664 0.00000491 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.53732204 -0.00037988 -0.00034811 0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.53541756 0.00054160 0.00054761 0.00000030 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.53184764 0.00005710 0.00023829 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.51634805 -0.00022172 -0.00024535 0.00000005 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.51410197 -0.00052730 -0.00055105 0.00000029 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.51024595 -0.00005415 -0.00007502 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.46817016 -0.00036241 -0.00035463 0.00000013 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.46447171 0.00041111 0.00047387 0.00000019 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.24725095 -0.00037220 -0.00037142 0.00000014 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.19908639 0.00207263 0.00179067 0.00000371 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.19763710 -0.00118034 -0.00103030 0.00000122 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.14947362 -0.00122361 -0.00088333 0.00000108 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.95387079 0.00151606 0.00119999 0.00000182 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.95028055 -0.00109544 -0.00084041 0.00000092 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.92263449 -0.00007469 -0.00005267 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.88471892 -0.00009079 -0.00009412 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.88292054 0.00107679 0.00088959 0.00000096 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.88113381 0.00021391 0.00019733 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.85391322 0.00002095 0.00001557 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.81376872 0.00029287 0.00025926 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.61605093 0.00011200 0.00007057 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.61559641 -0.00058698 -0.00059807 0.00000035 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.61184181 0.00000620 0.00007741 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.59417714 -0.00002005 -0.00001941 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.56787305 -0.00046587 -0.00070718 0.00000033 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.56596856 0.00007526 0.00015622 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.56239865 -0.00013021 -0.00005640 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.54689906 -0.00031643 -0.00031089 0.00000010 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54465297 0.00011242 0.00004328 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54079695 -0.00003886 -0.00002654 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49872116 -0.00002772 -0.00018683 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49502271 0.00000795 -0.00001743 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.27780195 -0.00013226 -0.00014027 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.22963740 -0.00298168 -0.00277800 0.00000828 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.22818811 -0.00006173 -0.00006294 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.18002463 0.00285956 0.00232339 0.00000664 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.15728995 0.00004170 0.00002949 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.15369971 0.00018488 0.00011388 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.12605365 0.00001358 0.00000892 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.08813808 0.00010986 0.00004969 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.08633970 -0.00030902 -0.00014239 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.08455297 0.00011101 0.00004744 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05733238 0.00000708 0.00000248 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.01718788 0.00004500 0.00000476 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.18052991 0.00006101 -0.00004383 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.18098443 0.00003651 -0.00002575 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18473903 -0.00000016 -0.00000231 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.20240370 -0.00000065 -0.00000309 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.22870779 0.00018666 -0.00017040 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23061228 -0.00011783 0.00010235 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23418219 0.00023621 -0.00019334 -0.00000005 VJTIM 2 Mu2.0016 In2.008 In1.007 0.24968178 -0.00014520 0.00013708 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25192787 -0.00026097 0.00024828 -0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25578389 -0.00001933 0.00002344 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29785968 0.00006299 -0.00007222 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.17396137 -0.00005363 -0.00004199 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.17037113 -0.00001599 -0.00001889 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.14272508 -0.00000348 -0.00000274 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.10480950 0.00006000 0.00002655 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10301112 0.00098178 0.00056686 0.00000056 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.10122439 0.00006926 0.00003541 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.07400380 0.00000552 0.00000220 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.03385931 -0.00028427 -0.00006008 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.008 0.16385849 -0.00008966 0.00007798 -0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.008 0.16431301 0.00004875 -0.00004392 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.008 0.16806760 -0.00001207 -0.00000213 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.18573227 0.00000614 -0.00000740 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.21203637 -0.00017162 0.00015052 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.008 0.21394085 0.00004227 -0.00005528 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.21751077 0.00008562 -0.00005875 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.008 0.23301036 -0.00013363 0.00011997 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.008 0.23525644 0.00022767 -0.00020627 -0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23911246 -0.00001065 0.00000582 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.008 0.28118826 -0.00000421 0.00000810 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28488671 0.00007037 -0.00000312 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.74026034 -0.00023731 -0.00020225 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.73667010 -0.00110001 -0.00090780 0.00000100 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.70902405 -0.00010489 -0.00009819 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.67110847 -0.00038675 -0.00036380 0.00000014 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.66931009 0.00065746 0.00061634 0.00000041 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.66752336 -0.00058151 -0.00054280 0.00000032 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.64030277 -0.00004992 -0.00005849 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.60015828 -0.00007132 -0.00007207 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.40244049 -0.00004162 -0.00003565 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.40198597 -0.00008816 -0.00008331 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39823137 -0.00009304 -0.00009363 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.38056670 0.00002096 0.00001033 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.35426260 -0.00029463 -0.00034163 0.00000010 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.35235812 0.00016171 0.00019262 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34878820 0.00005162 0.00001723 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.33328861 0.00040108 0.00039715 0.00000016 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.33104253 0.00058049 0.00058534 0.00000034 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.32718651 -0.00003041 -0.00000285 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.28511072 0.00000885 -0.00000386 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.28141227 -0.00004997 -0.00001788 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.06419151 -0.00001274 -0.00000558 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.01602695 0.00043730 0.00002758 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.01457766 -0.00028609 -0.00001360 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.009 0.03358582 0.00009264 -0.00002200 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.79814048 0.00094802 0.00079817 0.00000076 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.79455024 0.00018995 0.00015191 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.76690418 0.00003387 0.00003019 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.72898861 0.00013159 0.00014482 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.72719023 -0.00415974 -0.00385118 0.00001602 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.72540350 -0.00038216 -0.00035832 0.00000014 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.69818290 -0.00003631 -0.00003821 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.65803841 0.00133562 0.00132065 0.00000176 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.46032062 -0.00009418 -0.00004975 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.45986610 0.00009360 0.00005594 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.45611150 0.00022712 0.00017728 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.43844683 -0.00003992 -0.00004153 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.41214274 0.00030024 0.00027622 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.41023825 0.00013594 0.00000450 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.40666834 0.00001931 0.00000169 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.39116875 0.00028508 0.00027064 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.38892266 -0.00057301 -0.00055074 0.00000032 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.38506664 0.00003446 0.00002813 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.34299085 0.00017360 0.00021977 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.33929240 0.00034732 -0.00009639 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.12207164 0.00004229 0.00001201 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.07390709 -0.00104424 -0.00041424 0.00000043 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.07245780 -0.00074837 -0.00025157 0.00000019 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.02429432 -0.00460492 -0.00064151 0.00000295 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.80985209 -0.00012719 -0.00010537 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.80626185 -0.00072653 -0.00060668 0.00000044 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.77861580 -0.00007002 -0.00006300 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.74070023 0.00000667 0.00000610 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.73890185 -0.00030430 -0.00027354 0.00000008 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73711511 -0.00043819 -0.00040371 0.00000018 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.70989452 -0.00003466 -0.00003450 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.66975003 0.00008233 0.00007750 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.47203224 -0.00015182 -0.00015214 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.47157772 -0.00015114 -0.00015394 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46782312 -0.00012052 -0.00012267 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.45015845 0.00000131 -0.00000148 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42385435 -0.00019872 -0.00022472 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.42194987 0.00010730 0.00012861 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41837995 0.00003872 -0.00006097 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.40288036 0.00002950 0.00003306 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.40063428 0.00001859 0.00002113 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39677826 0.00001970 0.00003561 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.35470247 -0.00011496 -0.00013940 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35100402 0.00015849 0.00015712 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.13378326 0.00001986 0.00001088 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.08561871 0.00026280 0.00009201 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.08416941 -0.00015476 -0.00004446 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.03600594 -0.00004113 -0.00000921 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.87361441 0.00062503 0.00050442 0.00000032 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.87002417 -0.00023663 -0.00021396 0.00000005 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.84237811 -0.00000576 -0.00000743 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.80446254 0.00039056 0.00037317 0.00000015 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.80266416 0.00370789 0.00324620 0.00001204 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80087743 -0.00004005 -0.00001641 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.77365683 0.00000448 0.00000767 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.73351234 -0.00164656 -0.00151159 0.00000249 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53579455 0.00011546 0.00015355 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53534003 -0.00002813 -0.00005414 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.53158543 0.00006839 0.00003499 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.51392076 -0.00000686 -0.00000226 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48761667 0.00002608 0.00000121 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48571218 -0.00007952 -0.00015489 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.48214227 -0.00003401 -0.00005340 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46664268 -0.00000546 0.00000316 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46439659 -0.00024257 -0.00025539 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.46054057 0.00000817 0.00000901 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41846478 0.00000710 0.00001651 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41476633 -0.00086116 -0.00025703 0.00000022 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.19754557 -0.00003352 -0.00002622 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.14938102 -0.00008405 -0.00006174 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.14793173 -0.00057095 -0.00043170 0.00000025 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.09976825 -0.00045055 -0.00023830 0.00000011 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.89798553 -0.00030659 -0.00022886 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.89439529 -0.00110864 -0.00086860 0.00000096 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.86674924 -0.00010706 -0.00008449 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.82883367 0.00030083 0.00023297 0.00000007 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82703528 -0.00093149 -0.00075808 0.00000071 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.82524855 -0.00049695 -0.00040095 0.00000020 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.79802796 -0.00003816 -0.00002782 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.75788347 0.00010745 0.00009786 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.56016568 -0.00023593 -0.00021170 0.00000005 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.55971116 -0.00024402 -0.00019132 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.55595656 -0.00020669 -0.00016078 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.53829189 -0.00000027 -0.00000136 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.51198779 -0.00013843 -0.00015439 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51008331 0.00002739 0.00006541 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.50651339 0.00013919 -0.00000287 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.49101380 -0.00038493 -0.00035072 0.00000014 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.48876772 -0.00058903 -0.00056064 0.00000033 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48491170 0.00003917 0.00004063 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.44283591 -0.00029689 -0.00033843 0.00000010 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43913746 0.00036339 0.00036871 0.00000013 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.22191670 0.00000769 0.00001348 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.17375215 0.00013869 0.00011607 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.17230285 0.00012130 0.00007685 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.12413938 -0.00017848 -0.00012627 0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.92319004 0.00117170 0.00087669 0.00000103 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.91959980 0.00022154 0.00011719 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.89195374 0.00003908 0.00002719 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.85403817 0.00083370 0.00067468 0.00000056 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.85223979 0.00446386 0.00375155 0.00001675 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85045306 -0.00016949 -0.00011415 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.82323246 -0.00000635 0.00000309 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.78308797 -0.00131569 -0.00118340 0.00000156 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.58537018 0.00003670 0.00001927 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.58491566 0.00012095 0.00007876 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.58116106 0.00047068 0.00035876 0.00000017 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.56349639 -0.00003663 -0.00003085 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.53719230 0.00048409 0.00041418 0.00000020 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.53528781 -0.00003385 -0.00004127 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.53171790 -0.00010990 -0.00014069 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.51621831 -0.00045693 -0.00046127 0.00000021 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.51397222 0.00089748 0.00087228 0.00000078 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51011620 0.00004639 0.00004898 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.46804041 -0.00018250 -0.00014644 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46434196 0.00009579 0.00065820 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.24712120 -0.00052259 -0.00046550 0.00000024 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.19895665 -0.00101982 -0.00085933 0.00000088 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.19750736 0.00212646 0.00187013 0.00000398 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.14934388 -0.00373247 -0.00277078 0.00001034 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.93992686 0.00164653 0.00131604 0.00000217 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.93633662 -0.00060558 -0.00046230 0.00000028 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.90869056 -0.00002666 -0.00002326 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.87077499 0.00153368 0.00125296 0.00000192 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.86897661 -0.00031057 -0.00026905 0.00000008 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.86718988 -0.00035516 -0.00030071 0.00000011 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.83996928 -0.00000519 -0.00000404 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.79982479 0.00034050 0.00030176 0.00000010 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.60210700 0.00039766 0.00043849 0.00000017 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.60165248 -0.00037905 -0.00032110 0.00000012 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.59789788 -0.00008099 -0.00006899 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.58023321 0.00000792 0.00001368 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.55392911 -0.00017063 -0.00010685 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.55202463 -0.00028542 -0.00051587 0.00000015 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.54845472 -0.00000726 -0.00009804 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.53295513 -0.00032478 -0.00025645 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.53070904 0.00025123 0.00024778 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.52685302 -0.00000749 -0.00000374 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.48477723 -0.00017079 -0.00022263 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48107878 0.00016969 0.00002275 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.26385802 0.00002873 0.00003005 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.21569347 0.00042590 0.00039644 0.00000017 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.21424418 -0.00359622 -0.00324939 0.00001169 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.16608070 0.00305954 0.00235419 0.00000720 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.96934162 -0.00088035 -0.00067186 0.00000059 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.96575138 -0.00142022 -0.00107973 0.00000153 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.93810532 -0.00014576 -0.00011097 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.90018975 -0.00028709 -0.00024776 0.00000007 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.89839137 -0.00085181 -0.00066096 0.00000056 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.89660464 -0.00065085 -0.00051970 0.00000034 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.86938404 -0.00005988 -0.00004719 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.82923955 0.00006981 0.00006043 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.63152176 -0.00045039 -0.00036975 0.00000017 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.63106724 -0.00016432 -0.00012167 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.62731264 -0.00019422 -0.00013659 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.60964797 -0.00000447 -0.00000787 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.58334388 -0.00014133 -0.00010845 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.58143939 0.00018249 0.00033281 0.00000006 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.57786948 0.00035276 0.00001245 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.56236989 -0.00012103 -0.00011088 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.56012380 -0.00045505 -0.00042337 0.00000019 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.55626778 0.00001395 0.00003998 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.51419199 -0.00027519 -0.00034425 0.00000009 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51049354 0.00033842 0.00035993 0.00000012 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.29327278 0.00026650 0.00023060 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.24510823 0.00022703 0.00025107 0.00000006 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.24365894 0.00042251 0.00041408 0.00000017 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.19549546 0.00215226 0.00182144 0.00000392 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.99989262 0.00104947 0.00080364 0.00000084 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.99630238 -0.00069758 -0.00051520 0.00000036 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.96865633 -0.00004842 -0.00003382 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.93074075 0.00094462 0.00074328 0.00000070 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.92894237 0.00070810 0.00056870 0.00000040 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.92715564 -0.00040609 -0.00031559 0.00000013 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.89993505 -0.00001887 -0.00001376 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.85979056 -0.00019452 -0.00016558 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.66207277 0.00011319 0.00007250 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.66161825 -0.00032906 -0.00025273 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65786365 -0.00002532 -0.00001802 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.64019898 -0.00000493 -0.00000455 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.61389488 -0.00027126 -0.00041502 0.00000011 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61199040 -0.00015006 -0.00027354 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60842048 0.00025025 0.00009684 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59292089 -0.00024678 -0.00022537 0.00000006 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.59067481 0.00010565 0.00009461 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.58681879 0.00004272 0.00003431 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54474299 -0.00013935 -0.00007568 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.54104454 0.00009059 0.00017785 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.32382379 -0.00045107 -0.00038809 0.00000018 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.27565923 -0.00007508 -0.00011924 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.27420994 0.00019881 0.00016349 0.00000003 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.22604646 -0.00507805 -0.00460117 0.00002336 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.16957943 0.00011569 0.00009643 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.16598919 -0.00004730 -0.00003594 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.13834314 0.00000086 0.00000057 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.10042756 -0.00058112 -0.00029954 0.00000017 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.09862918 -0.00063031 -0.00031555 0.00000020 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.09684245 0.00011421 0.00005624 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.06962186 -0.00000103 -0.00000044 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.02947737 0.00007683 0.00001301 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.16824043 0.00009155 -0.00004663 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.16869495 -0.00009441 0.00004672 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17244954 0.00001787 -0.00000939 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.19011421 -0.00000287 0.00000343 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.21641831 0.00065448 -0.00059314 -0.00000039 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21832279 0.00057958 -0.00052840 -0.00000031 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22189271 0.00009678 -0.00008931 -0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.007 0.23739230 0.00050789 -0.00048426 -0.00000025 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23963838 -0.00056853 0.00054172 -0.00000031 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24349440 -0.00000256 0.00000202 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28557020 0.00005028 -0.00005117 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.28926865 0.00006242 -0.00006136 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.18625086 0.00001348 0.00001349 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.18266062 -0.00007670 -0.00004638 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.15501456 -0.00000618 -0.00000431 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.11709899 -0.00051315 -0.00029489 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11530061 0.00018168 0.00008812 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11351388 0.00008934 0.00005033 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.08629328 -0.00000217 -0.00000092 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.04614879 -0.00001199 -0.00000355 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.15156900 -0.00004474 0.00003737 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15202352 -0.00009998 0.00007099 -0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15577812 0.00004704 -0.00002835 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.17344279 0.00000294 -0.00000405 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.19974689 -0.00031221 0.00026466 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20165137 0.00052628 -0.00044992 -0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.008 0.20522129 0.00008624 -0.00007367 -0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22072087 0.00043800 -0.00039423 -0.00000017 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22296696 0.00025184 -0.00022075 -0.00000006 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22682298 0.00000769 -0.00000707 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.008 0.26889877 0.00007989 -0.00007958 -0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.008 0.27259722 -0.00006209 0.00005957 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.75254983 -0.00038285 -0.00033260 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.74895959 0.00020702 0.00017529 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.72131353 0.00000524 0.00000526 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.68339796 0.00166524 0.00154971 0.00000258 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.68159958 0.00160228 0.00148251 0.00000238 VJTIM 2 Mu2.0006 In2.009 In1.009 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2 Mu2.0019 In2.009 In1.009 -0.29740020 -0.00019312 -0.00017946 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.29370175 -0.00017463 -0.00015473 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.07648099 -0.00005604 -0.00002498 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.02831644 0.00099528 0.00015655 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.02686715 0.00098710 0.00014439 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 0.02129633 0.00035243 -0.00003949 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.81042996 -0.00004546 -0.00004817 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.80683972 0.00069404 0.00049789 0.00000035 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.77919367 0.00007529 0.00005925 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.74127809 0.00141037 0.00121548 0.00000171 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.73947971 -0.00059837 -0.00047226 0.00000028 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.73769298 -0.00021109 -0.00017656 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.71047239 -0.00000272 -0.00000095 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67032790 0.00009617 0.00009113 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.47261010 0.00012181 0.00013817 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.47215558 0.00013845 0.00016618 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46840099 0.00049812 0.00044661 0.00000022 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.45073632 -0.00005404 -0.00006020 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.42443222 0.00066222 0.00076337 0.00000051 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.42252774 -0.00086633 -0.00096897 0.00000084 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.41895782 -0.00024040 -0.00024388 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.40345823 -0.00100244 -0.00105210 0.00000105 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.40121215 -0.00080051 -0.00085459 0.00000068 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39735612 -0.00001179 -0.00001410 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.35528033 -0.00021653 -0.00021871 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.35158188 0.00015003 0.00017268 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.13436113 -0.00001742 -0.00000793 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.08619657 -0.00053807 -0.00023913 0.00000013 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.08474728 0.00097418 0.00042611 0.00000042 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.03658380 0.00020833 0.00004196 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.82214158 -0.00046577 -0.00035702 0.00000017 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.81855134 0.00019523 0.00015834 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.79090528 0.00000449 0.00000415 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.75298971 -0.00025209 -0.00019158 0.00000005 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75119133 -0.00024957 -0.00018860 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.74940460 0.00002539 0.00001650 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.72218400 -0.00000255 -0.00000230 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.68203951 -0.00008498 -0.00009961 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48432172 -0.00014317 -0.00011329 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48386720 0.00016969 0.00014893 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48011260 -0.00001059 -0.00000841 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.46244793 0.00000467 0.00000555 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.43614384 -0.00071231 -0.00082061 0.00000058 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43423935 -0.00075110 -0.00086684 0.00000065 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43066944 -0.00013398 -0.00014814 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.41516985 0.00004975 0.00006665 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41292376 -0.00007130 -0.00008778 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.40906774 -0.00000369 -0.00000470 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36699195 0.00005533 0.00006847 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36329350 0.00004517 0.00005824 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.14607274 0.00068739 0.00043417 0.00000030 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.09790819 0.00074264 0.00037799 0.00000028 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.09645890 0.00078796 0.00039239 0.00000031 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.04829542 0.00028274 0.00007233 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.88590389 -0.00010288 -0.00008041 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.88231365 0.00028986 0.00018611 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.85466760 0.00002311 0.00001516 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.81675202 0.00002204 0.00003271 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.81495364 -0.00077883 -0.00067513 0.00000053 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.81316691 0.00004619 0.00001961 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.78594632 0.00000085 0.00000045 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74580182 -0.00009598 -0.00008478 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.54808403 0.00011370 0.00005653 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54762951 0.00019345 0.00014674 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54387492 0.00016190 0.00011920 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.52621025 -0.00001373 -0.00000902 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.49990615 0.00000323 0.00001277 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.49800166 -0.00013265 -0.00014765 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49443175 -0.00002283 -0.00002753 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.47893216 -0.00003601 -0.00004678 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.47668608 -0.00019796 -0.00019631 0.00000004 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47283005 -0.00000368 -0.00000414 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43075426 0.00000055 0.00000101 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42705581 0.00007272 0.00005085 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.20983505 0.00007324 0.00005727 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.16167050 -0.00001300 -0.00000869 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.16022121 0.00017708 0.00013440 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.11205773 0.00003963 0.00002258 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.91027502 -0.00071947 -0.00042112 0.00000030 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.90668478 0.00021334 0.00015374 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.87903872 0.00000212 0.00000294 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.84112315 -0.00187979 -0.00150841 0.00000284 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.83932477 -0.00178237 -0.00142529 0.00000254 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83753804 0.00031429 0.00024910 0.00000008 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.81031744 -0.00000687 -0.00000616 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.77017295 0.00015856 0.00015301 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.57245516 -0.00008711 -0.00018129 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.57200064 0.00009730 0.00018546 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56824604 -0.00003942 -0.00005115 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.55058137 0.00000779 0.00000692 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.52427728 -0.00054736 -0.00058286 0.00000032 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.52237279 -0.00045234 -0.00048627 0.00000022 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51880288 -0.00007456 -0.00007610 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.50330329 0.00130778 0.00136927 0.00000179 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.50105720 -0.00127242 -0.00134001 0.00000171 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49720118 -0.00001241 -0.00001293 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45512539 0.00025299 0.00025860 0.00000007 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45142694 0.00018805 0.00018409 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.23420618 0.00094280 0.00083092 0.00000078 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.18604163 0.00054424 0.00045207 0.00000025 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.18459234 0.00044136 0.00036979 0.00000016 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.13642886 0.00022174 0.00015006 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.93547952 -0.00001676 -0.00002313 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.93188928 0.00144338 0.00094991 0.00000137 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.90424323 0.00011025 0.00007411 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.86632765 -0.00176711 -0.00137584 0.00000243 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.86452927 0.00092886 0.00068253 0.00000063 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86274254 0.00035547 0.00027771 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.83552195 -0.00001993 -0.00001507 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79537746 -0.00009617 -0.00008339 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.59765966 0.00060660 0.00062206 0.00000038 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59720514 0.00079683 0.00080709 0.00000064 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59345055 0.00091670 0.00079282 0.00000073 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.57578588 -0.00005794 -0.00005647 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.54948178 0.00075755 0.00082625 0.00000063 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54757730 -0.00082695 -0.00091094 0.00000075 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.54400738 -0.00029972 -0.00028753 0.00000009 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52850779 0.00125347 0.00128552 0.00000161 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52626171 0.00102529 0.00107085 0.00000110 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.52240568 0.00003025 0.00002804 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.48032989 0.00018747 0.00019242 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.47663144 -0.00014352 -0.00015957 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.25941069 0.00024633 0.00023309 0.00000006 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.21124613 -0.00080223 -0.00070309 0.00000056 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.20979684 0.00094531 0.00084986 0.00000080 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.16163336 0.00015774 0.00012389 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.95221634 -0.00033790 -0.00024252 0.00000008 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.94862610 -0.00013615 -0.00007187 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.92098005 -0.00001931 -0.00001545 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.88306447 -0.00049316 -0.00038068 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88126609 0.00012398 0.00009821 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.87947936 0.00008277 0.00006300 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.85225877 0.00000139 0.00000017 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.81211427 0.00003300 0.00002941 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.61439648 -0.00024966 -0.00020518 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.61394196 -0.00010630 -0.00004407 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.61018737 -0.00014311 -0.00012903 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.59252270 0.00001531 0.00001926 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.56621860 -0.00024506 -0.00027027 0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56431411 0.00008100 0.00008867 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.56074420 0.00004827 0.00004436 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.54524461 0.00037336 0.00039021 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54299852 0.00003263 0.00002855 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.53914250 0.00000008 0.00000043 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49706671 0.00007490 0.00007405 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.49336826 -0.00001508 -0.00001012 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.27614750 0.00001877 0.00000502 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.22798295 0.00015778 0.00014427 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.22653366 0.00000306 0.00000674 0.00000000 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.17837018 -0.00009302 -0.00007352 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.98163110 -0.00062747 -0.00035776 0.00000022 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.97804086 0.00029587 0.00020641 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.95039481 0.00001173 0.00000820 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.91247923 -0.00119982 -0.00091338 0.00000110 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.91068085 -0.00136130 -0.00103333 0.00000141 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.90889412 0.00017895 0.00013376 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.88167353 -0.00000656 -0.00000522 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.84152904 0.00009683 0.00009146 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.64381124 -0.00035781 -0.00030316 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.64335672 0.00029453 0.00028655 0.00000008 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.63960213 -0.00003862 -0.00005213 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.62193746 0.00000345 0.00000644 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.59563336 -0.00081430 -0.00086589 0.00000071 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.59372888 -0.00098331 -0.00104816 0.00000103 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.59015896 -0.00018590 -0.00018277 0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.57465937 0.00079473 0.00081001 0.00000064 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.57241329 -0.00096986 -0.00097869 0.00000095 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.56855726 -0.00001049 -0.00001130 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.52648147 0.00018793 0.00019110 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.52278302 0.00016442 0.00016485 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.30556227 0.00117040 0.00111232 0.00000130 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.25739771 0.00066974 0.00067406 0.00000045 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.25594842 0.00084997 0.00086557 0.00000074 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.20778494 0.00015651 0.00014061 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.01218211 -0.00037658 -0.00024342 0.00000009 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.00859187 0.00026481 0.00018503 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.98094581 0.00000913 0.00000913 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.94303024 -0.00070613 -0.00052419 0.00000037 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.94123186 -0.00021137 -0.00016268 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.93944513 0.00011457 0.00008641 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.91222453 -0.00000457 -0.00000327 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.87208004 0.00001210 0.00001338 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.67436225 0.00001926 -0.00002631 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.67390773 0.00035784 0.00026495 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67015313 0.00002623 0.00003847 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.65248846 0.00000209 -0.00000330 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.62618436 -0.00041925 -0.00041048 0.00000017 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62427988 -0.00021753 -0.00022702 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62070997 -0.00005506 -0.00004995 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.60521038 0.00052276 0.00050537 0.00000026 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60296429 -0.00006063 -0.00006660 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59910827 0.00000142 0.00000087 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55703248 0.00010594 0.00011438 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.55333403 0.00001541 0.00001299 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.33611327 0.00046032 0.00044114 0.00000020 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.28794872 0.00050231 0.00053543 0.00000027 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.28649943 0.00023147 0.00024301 0.00000006 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.23833595 0.00026447 0.00024439 0.00000006 ATVX 1 Mu1.0001 Se1.024 -0.17640532 -0.00000296 -0.00000290 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.15065990 0.00000352 0.00000310 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.11508053 0.00000017 -0.00000004 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.10590541 -0.00000062 -0.00000001 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.09648244 0.00000183 0.00000069 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.07864657 0.00000120 0.00000056 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.06588125 0.00000552 0.00000197 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.03169247 0.00000491 0.00000076 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.02596375 -0.00000115 -0.00000012 0.00000000 ATVX 1 Mu1.0010 Se1.024 -0.02288182 0.00000134 0.00000013 0.00000000 ATVX 1 Mu1.0011 Se1.024 -0.02121331 0.00000097 0.00000015 0.00000000 ATVX 1 Mu1.0012 Se1.024 -0.00103298 0.00000739 0.00000005 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.01586593 -0.00000175 0.00000016 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.03943968 0.00000770 -0.00000187 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.04833462 0.00000983 -0.00000292 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.05447110 -0.00000050 0.00000000 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.06239853 0.00005570 -0.00002212 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.06401988 0.00017437 -0.00006732 -0.00000001 ATVX 1 Mu1.0019 Se1.024 0.06705878 0.00003927 -0.00001700 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.07382096 0.00001392 -0.00000615 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.07996479 0.00000294 -0.00000155 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.08782509 -0.00000121 0.00000112 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.08944010 -0.00001194 0.00000685 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.09877987 -0.00000667 0.00000425 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.10053518 -0.00000164 0.00000086 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.10541661 0.00000237 -0.00000167 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.12630733 0.00000421 -0.00000388 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.13046529 -0.00000414 0.00000428 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.13322889 -0.00000145 0.00000498 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.13486277 0.00000020 -0.00000168 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.13779255 -0.00000067 0.00000112 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.14090740 -0.00000028 0.00000150 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.14610481 -0.00000175 0.00000047 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.14847231 0.00000075 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-0.00000251 0.00000514 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.21150745 0.00000451 -0.00000743 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.21536277 0.00000267 -0.00000141 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.21705890 0.00000299 -0.00000398 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.21986233 -0.00000356 0.00000474 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.22079895 -0.00001519 0.00002249 0.00000000 ATVX 1 Mu1.0069 Se1.024 0.22112454 -0.00001398 0.00001258 0.00000000 ATVX 1 Mu1.0070 Se1.024 0.22389508 -0.00000670 0.00000658 0.00000000 ATVX 1 Mu1.0071 Se1.024 0.22420884 -0.00001584 0.00001746 0.00000000 ATVX 1 Mu1.0072 Se1.024 0.22463324 0.00000891 -0.00001619 0.00000000 ATVX 1 Mu1.0073 Se1.024 0.22494988 -0.00001376 0.00001502 0.00000000 ATVX 1 Mu1.0074 Se1.024 0.22845453 0.00000244 -0.00000389 0.00000000 ATVX 1 Mu1.0075 Se1.024 0.23412866 0.00000061 -0.00000051 0.00000000 ATVX 1 Mu1.0076 Se1.024 0.23516637 0.00000104 -0.00000153 0.00000000 ATVX 1 Mu1.0077 Se1.024 0.23914355 0.00000314 -0.00000380 0.00000000 ATVX 1 Mu1.0078 Se1.024 0.24008611 -0.00000026 0.00000001 0.00000000 ATVX 1 Mu1.0079 Se1.024 0.24418522 0.00000024 -0.00000049 0.00000000 ATVX 1 Mu1.0080 Se1.024 0.24977220 0.00000663 -0.00000689 0.00000000 ATVX 1 Mu1.0081 Se1.024 0.25389376 -0.00000375 0.00000496 0.00000000 ATVX 1 Mu1.0082 Se1.024 0.26031102 0.00000975 -0.00001234 0.00000000 ATVX 1 Mu1.0083 Se1.024 0.26482875 0.00000271 -0.00000232 0.00000000 ATVX 1 Mu1.0084 Se1.024 0.27025857 -0.00000148 0.00000868 0.00000000 ATVX 1 Mu1.0085 Se1.024 0.27069199 0.00000068 -0.00000948 0.00000000 ATVX 1 Mu1.0086 Se1.024 0.27265228 0.00000006 0.00000498 0.00000000 ATVX 1 Mu1.0087 Se1.024 0.27288602 -0.00000057 -0.00000701 0.00000000 ATVX 1 Mu1.0088 Se1.024 0.27503180 0.00000167 -0.00000344 0.00000000 ATVX 1 Mu1.0089 Se1.024 0.27683892 0.00000223 -0.00000407 0.00000000 ATVX 1 Mu1.0090 Se1.024 0.28864379 0.00000788 -0.00000910 0.00000000 ATVX 1 Mu1.0091 Se1.024 0.28914675 -0.00000820 0.00001022 0.00000000 ATVX 1 Mu1.0092 Se1.024 0.29106270 0.00001314 -0.00001791 0.00000000 ATVX 1 Mu1.0093 Se1.024 0.29130899 -0.00001629 0.00002128 0.00000000 ATVX 1 Mu1.0094 Se1.024 0.29212811 -0.00000270 0.00000249 0.00000000 ATVX 1 Mu1.0095 Se1.024 0.29285819 0.00000072 -0.00000224 0.00000000 ATVX 1 Mu1.0096 Se1.024 0.29418127 0.00000388 -0.00000528 0.00000000 ATVX 1 Mu1.0097 Se1.024 0.29456698 -0.00000418 0.00000458 0.00000000 ATVX 1 Mu1.0098 Se1.024 0.29649447 0.00000974 -0.00001319 0.00000000 ATVX 1 Mu1.0099 Se1.024 0.29975987 -0.00000201 0.00000218 0.00000000 ATVX 1 Mu1.0001 Se1.025 -0.14648582 -0.00001021 -0.00000886 0.00000000 ATVX 1 Mu1.0002 Se1.025 -0.12074040 0.00001083 0.00000794 0.00000000 ATVX 1 Mu1.0003 Se1.025 -0.08516102 0.00000461 0.00000271 0.00000000 ATVX 1 Mu1.0004 Se1.025 -0.07598590 -0.00001080 -0.00000548 0.00000000 ATVX 1 Mu1.0005 Se1.025 -0.06656293 0.00002357 0.00001035 0.00000000 ATVX 1 Mu1.0006 Se1.025 -0.04872707 0.00000181 0.00000067 0.00000000 ATVX 1 Mu1.0007 Se1.025 -0.03596174 0.00004962 0.00001215 0.00000000 ATVX 1 Mu1.0008 Se1.025 -0.00177297 0.00006388 0.00000078 0.00000000 ATVX 1 Mu1.0009 Se1.025 0.00395576 -0.00001343 0.00000036 0.00000000 ATVX 1 Mu1.0010 Se1.025 0.00703769 0.00002286 -0.00000110 0.00000000 ATVX 1 Mu1.0011 Se1.025 0.00870619 0.00000317 -0.00000021 0.00000000 ATVX 1 Mu1.0012 Se1.025 0.02888653 0.00004293 -0.00000853 0.00000000 ATVX 1 Mu1.0013 Se1.025 0.04578543 -0.00001619 0.00000495 0.00000000 ATVX 1 Mu1.0014 Se1.025 0.06935919 0.00003435 -0.00001702 0.00000000 ATVX 1 Mu1.0015 Se1.025 0.07825413 0.00004042 -0.00002179 0.00000000 ATVX 1 Mu1.0016 Se1.025 0.08439061 -0.00002695 0.00001214 0.00000000 ATVX 1 Mu1.0017 Se1.025 0.09231804 0.00030674 -0.00018771 -0.00000006 ATVX 1 Mu1.0018 Se1.025 0.09393939 0.00104155 -0.00063840 -0.00000066 ATVX 1 Mu1.0019 Se1.025 0.09697829 0.00013248 -0.00009163 -0.00000001 ATVX 1 Mu1.0020 Se1.025 0.10374046 0.00008082 -0.00005512 0.00000000 ATVX 1 Mu1.0021 Se1.025 0.10988430 0.00001932 -0.00001364 0.00000000 ATVX 1 Mu1.0022 Se1.025 0.11774460 -0.00000084 0.00000111 0.00000000 ATVX 1 Mu1.0023 Se1.025 0.11935961 -0.00004791 0.00003733 0.00000000 ATVX 1 Mu1.0024 Se1.025 0.12869938 -0.00002491 0.00002099 0.00000000 ATVX 1 Mu1.0025 Se1.025 0.13045469 -0.00000620 0.00000530 0.00000000 ATVX 1 Mu1.0026 Se1.025 0.13533612 0.00001187 -0.00001052 0.00000000 ATVX 1 Mu1.0027 Se1.025 0.15622684 0.00000381 -0.00000413 0.00000000 ATVX 1 Mu1.0028 Se1.025 0.16038480 0.00000409 -0.00000385 0.00000000 ATVX 1 Mu1.0029 Se1.025 0.16314839 0.00000868 -0.00000710 0.00000000 ATVX 1 Mu1.0030 Se1.025 0.16478227 0.00000669 -0.00000644 0.00000000 ATVX 1 Mu1.0031 Se1.025 0.16771206 -0.00000237 0.00000265 0.00000000 ATVX 1 Mu1.0032 Se1.025 0.17082691 0.00000056 0.00000126 0.00000000 ATVX 1 Mu1.0033 Se1.025 0.17602431 0.00000362 -0.00000441 0.00000000 ATVX 1 Mu1.0034 Se1.025 0.17839182 0.00001463 -0.00001524 0.00000000 ATVX 1 Mu1.0035 Se1.025 0.18088274 -0.00000836 0.00001122 0.00000000 ATVX 1 Mu1.0036 Se1.025 0.18162082 -0.00003256 0.00003328 0.00000000 ATVX 1 Mu1.0037 Se1.025 0.18343899 -0.00006589 0.00006040 0.00000000 ATVX 1 Mu1.0038 Se1.025 0.18352301 0.00004167 -0.00004316 0.00000000 ATVX 1 Mu1.0039 Se1.025 0.18488236 -0.00004798 0.00005374 0.00000000 ATVX 1 Mu1.0040 Se1.025 0.18524947 0.00005960 -0.00005875 0.00000000 ATVX 1 Mu1.0041 Se1.025 0.18560607 -0.00000561 0.00001161 0.00000000 ATVX 1 Mu1.0042 Se1.025 0.18983794 -0.00000547 0.00000496 0.00000000 ATVX 1 Mu1.0043 Se1.025 0.19472118 0.00000891 -0.00000920 0.00000000 ATVX 1 Mu1.0044 Se1.025 0.20093618 -0.00001793 0.00001742 0.00000000 ATVX 1 Mu1.0045 Se1.025 0.20194771 -0.00001255 0.00001174 0.00000000 ATVX 1 Mu1.0046 Se1.025 0.20237165 -0.00001313 0.00001374 0.00000000 ATVX 1 Mu1.0047 Se1.025 0.20430211 -0.00000726 0.00000688 0.00000000 ATVX 1 Mu1.0048 Se1.025 0.20683531 -0.00000883 0.00000780 0.00000000 ATVX 1 Mu1.0049 Se1.025 0.20981392 -0.00000036 0.00000029 0.00000000 ATVX 1 Mu1.0050 Se1.025 0.21488430 -0.00000360 0.00000496 0.00000000 ATVX 1 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Mu1.0003 Se1.040 In2.009 In2.009 0.25187681 0.00000014 -0.00000054 0.00000000 VJAIP 1 Mu1.0001 Se1.041 In2.009 In2.009 0.26248781 -0.00045917 0.00056536 -0.00000026 VJAIP 1 Mu1.0002 Se1.041 In2.009 In2.009 0.26611636 0.00012989 -0.00016741 -0.00000002 VJAIP 1 Mu1.0003 Se1.041 In2.009 In2.009 0.27828090 -0.00000524 0.00000780 0.00000000 VJAIP 1 Mu1.0001 Se1.042 In2.009 In2.009 0.28421952 0.00029918 -0.00038382 -0.00000011 VJAIP 1 Mu1.0002 Se1.042 In2.009 In2.009 0.28784807 -0.00008618 0.00011500 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.004 In1.015 0.29607775 -0.00036007 0.00050910 -0.00000018 VJAIP 1 Mu1.0002 Se2.014 In2.004 In1.015 0.29970630 0.00020344 -0.00028002 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.004 In1.016 0.26666299 0.00004701 -0.00007968 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.004 In1.016 0.27029154 0.00022246 -0.00032004 -0.00000007 VJAIP 1 Mu1.0003 Se2.014 In2.004 In1.016 0.28245608 -0.00002340 0.00004931 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.004 In1.017 0.23611199 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Mu1.0003 Se2.014 In2.005 In1.014 0.26612342 0.00001912 -0.00002856 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.014 0.28495901 -0.00009210 0.00012890 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.014 0.28858755 0.00005046 -0.00006372 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.015 0.23359351 -0.00049353 0.00059402 -0.00000029 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.015 0.23722206 0.00024743 -0.00030872 -0.00000008 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.015 0.24938661 -0.00002163 0.00002914 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.015 0.26822219 -0.00012389 0.00019516 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.015 0.27185073 0.00006391 -0.00009728 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.005 In1.015 0.28401528 -0.00000417 0.00000690 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.20417875 0.00020250 -0.00023691 -0.00000005 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.016 0.20780730 0.00041131 -0.00049781 -0.00000020 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.016 0.21997184 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Mu1.0002 Se2.015 In2.005 In1.017 0.21188497 0.00004248 -0.00006571 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.005 In1.017 0.22404951 -0.00000393 0.00000564 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.005 In1.017 0.27920967 0.00006921 -0.00008968 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.005 In1.017 0.25469094 0.00022389 -0.00035283 -0.00000008 VJAIP 1 Mu1.0002 Se2.016 In2.005 In1.017 0.25831948 -0.00002971 0.00007703 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.005 In1.017 0.27048403 -0.00000140 -0.00000173 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.005 In1.017 0.28069372 -0.00009020 0.00010058 -0.00000001 VJAIP 1 Mu1.0002 Se2.017 In2.005 In1.017 0.28432227 0.00000954 0.00001438 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.005 In1.017 0.29648681 0.00000098 -0.00000567 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.012 0.23662524 -0.00052356 0.00060883 -0.00000032 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.012 0.24025379 0.00042095 -0.00051129 -0.00000022 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.012 0.25241834 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Mu1.0002 Se2.016 In2.006 In1.013 0.29694585 0.00036719 -0.00056026 -0.00000021 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.18704961 -0.00036555 0.00039730 -0.00000015 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.014 0.19067816 0.00131942 -0.00141585 -0.00000187 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.014 0.20284270 -0.00011890 0.00014837 -0.00000002 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.014 0.25800286 0.00174116 -0.00205864 -0.00000358 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.22167829 -0.00003799 0.00004622 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.014 0.22530683 0.00094788 -0.00111828 -0.00000106 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.014 0.23747138 -0.00007913 0.00010549 -0.00000001 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.014 0.29263153 0.00085523 -0.00100116 -0.00000086 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.014 0.26811280 -0.00006284 0.00012718 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.014 0.27174135 0.00028594 -0.00039919 -0.00000011 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.014 0.28390589 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Mu1.0002 Se2.016 In2.006 In1.015 0.25500453 -0.00057461 0.00066777 -0.00000038 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.015 0.26716907 0.00005267 -0.00006855 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.015 0.27737877 -0.00063387 0.00083230 -0.00000053 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.015 0.28100731 0.00029899 -0.00039370 -0.00000012 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.015 0.29317186 -0.00001542 0.00002392 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.14089803 0.00025584 -0.00020801 -0.00000005 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.14452658 0.00092278 -0.00081766 -0.00000075 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.15669113 -0.00010384 0.00010719 -0.00000001 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.016 0.21185128 0.00068472 -0.00076483 -0.00000052 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.17552671 0.00015394 -0.00013995 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.016 0.17915525 0.00083408 -0.00083448 -0.00000070 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.19131980 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Mu1.0001 Se2.019 In2.006 In1.016 0.27977981 0.00007811 -0.00011117 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.016 0.28340836 0.00009587 -0.00012097 -0.00000001 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.016 0.29557290 -0.00000900 0.00001285 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.016 0.29429601 -0.00004876 0.00004108 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.016 0.29792455 0.00024251 -0.00032310 -0.00000008 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.11034703 -0.00073411 0.00050812 -0.00000037 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.11397558 0.00074545 -0.00054384 -0.00000041 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.12614012 -0.00006125 0.00005471 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.017 0.18130027 0.00066748 -0.00066452 -0.00000044 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.14497570 -0.00030868 0.00025437 -0.00000008 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.017 0.14860425 0.00034764 -0.00030569 -0.00000011 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.017 0.16076879 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Mu1.0003 Se2.018 In2.006 In1.017 0.25771561 0.00008352 -0.00010609 -0.00000001 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.24922881 0.00016408 -0.00020872 -0.00000003 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.25285735 -0.00038050 0.00047510 -0.00000018 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.017 0.26502190 0.00003181 -0.00004383 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.26374500 0.00000968 0.00000700 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.26737355 0.00038283 -0.00048058 -0.00000018 VJAIP 1 Mu1.0003 Se2.020 In2.006 In1.017 0.27953809 -0.00003079 0.00003367 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.017 0.28788692 0.00021911 -0.00026930 -0.00000006 VJAIP 1 Mu1.0002 Se2.021 In2.006 In1.017 0.29151547 -0.00021285 0.00027647 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.28887408 -0.00000189 0.00000749 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.011 0.29250263 0.00040338 -0.00051220 -0.00000021 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.22511177 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Mu1.0003 Se2.019 In2.009 In1.015 0.25516287 -0.00000385 0.00000512 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.015 0.25388598 0.00080136 -0.00093465 -0.00000075 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.015 0.25751452 -0.00014355 0.00016750 -0.00000002 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.015 0.26967907 -0.00000711 0.00000954 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.015 0.27802789 -0.00252182 0.00317688 -0.00000801 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.015 0.28165644 0.00015739 -0.00019324 -0.00000003 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.015 0.29382098 0.00004261 -0.00006405 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.015 0.29770799 0.00118681 -0.00150891 -0.00000179 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.015 0.29851844 -0.00228842 0.00296060 -0.00000678 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.07107324 0.00031550 -0.00015244 -0.00000005 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.016 0.07470179 -0.00004531 0.00002279 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.016 0.08686633 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Mu1.0003 Se2.017 In2.009 In1.016 0.19393231 -0.00000274 0.00000490 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.016 0.24909246 -0.00027788 0.00031709 -0.00000009 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.20264874 -0.00031520 0.00035511 -0.00000011 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.20627728 0.00001284 -0.00001172 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.21844183 0.00000734 -0.00000942 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.016 0.27360198 0.00078126 -0.00093775 -0.00000073 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.20995502 0.00052645 -0.00059076 -0.00000031 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.21358357 0.00043724 -0.00052311 -0.00000023 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.22574811 -0.00005755 0.00006540 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.016 0.28090826 -0.00013954 0.00016966 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.22447122 0.00025801 -0.00030216 -0.00000008 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.22809976 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Mu1.0001 Se2.014 In2.009 In1.017 0.04052224 0.00069663 -0.00018959 -0.00000013 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.04415078 -0.00025920 0.00007689 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.05631533 0.00000526 -0.00000342 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.017 0.11147548 -0.00014451 0.00010109 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.07515091 -0.00012217 0.00005892 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.07877946 0.00005154 -0.00002635 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.09094400 0.00000123 0.00000077 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.14610416 -0.00000583 0.00000099 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.12158543 -0.00078043 0.00058305 -0.00000046 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.12521397 0.00021424 -0.00017102 -0.00000004 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.13737852 0.00000048 0.00000324 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.19253867 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Mu1.0004 Se2.019 In2.009 In1.017 0.25035726 0.00024209 -0.00028627 -0.00000007 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.19392021 0.00076911 -0.00079054 -0.00000061 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.19754876 -0.00022000 0.00023232 -0.00000005 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.20971330 0.00000267 -0.00000414 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.26487346 -0.00002252 0.00002499 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.21806213 -0.00075871 0.00085901 -0.00000065 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.22169067 0.00024458 -0.00028415 -0.00000007 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.23385522 0.00000008 0.00000886 0.00000000 VJAIP 1 Mu1.0004 Se2.021 In2.009 In1.017 0.28901537 0.00018689 -0.00024497 -0.00000005 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.23774223 0.00080893 -0.00095068 -0.00000077 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.24137078 -0.00024546 0.00029925 -0.00000007 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.25353532 0.00001033 -0.00000780 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.23855268 -0.00141121 0.00169076 -0.00000239 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.24218122 0.00048635 -0.00059716 -0.00000029 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.25434577 -0.00001394 0.00002494 0.00000000 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.28074695 -0.00083227 0.00106008 -0.00000088 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.28437550 0.00031602 -0.00041551 -0.00000013 VJAIP 1 Mu1.0003 Se2.024 In2.009 In1.017 0.29654005 -0.00001702 0.00002145 0.00000000 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.017 0.28787374 0.00051755 -0.00067465 -0.00000035 VJAIP 1 Mu1.0002 Se2.025 In2.009 In1.017 0.29150229 -0.00020498 0.00027711 -0.00000006 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29936769 -0.00000934 0.00002148 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.27416319 0.00001905 -0.00001527 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25742637 0.00005908 -0.00008219 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28734588 0.00013259 -0.00018839 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29541715 0.00035429 -0.00042992 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22801161 0.00007033 -0.00006354 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.016 0.29716705 -0.00025252 0.00026868 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25793112 0.00008381 -0.00010446 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26600239 -0.00017200 0.00020682 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.29086235 -0.00019562 0.00025161 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.19746060 0.00005980 -0.00006127 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.26661604 -0.00018045 0.00019994 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.22738011 0.00007978 -0.00010002 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.004 In1.017 0.29653555 -0.00023584 0.00031597 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.23545138 0.00009545 -0.00010089 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26031135 -0.00009350 0.00012523 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27148412 -0.00015612 0.00019186 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29591292 -0.00010349 0.00013380 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.26125458 0.00009726 -0.00011752 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.29117409 -0.00010169 0.00017392 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.29924536 -0.00015286 0.00020547 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.23688346 -0.00037946 0.00048551 -0.00000018 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.26680296 -0.00012851 0.00014653 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.27487423 0.00008879 -0.00015222 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.29973420 0.00009658 -0.00011695 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.21167895 0.00010252 -0.00012300 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.014 0.28083439 0.00009044 -0.00007822 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.24159846 0.00019282 -0.00025884 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.24966973 0.00048616 -0.00057741 -0.00000028 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.27452970 -0.00017854 0.00023927 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.28570247 0.00011023 -0.00011787 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.19494213 -0.00005258 0.00005758 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.26409757 0.00102198 -0.00129283 -0.00000132 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.22486164 -0.00004721 0.00006116 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.29401708 0.00045966 -0.00057431 -0.00000026 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.23293291 -0.00023440 0.00027282 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.25779288 -0.00002274 0.00002470 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.26896565 0.00007831 -0.00009430 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.29339445 0.00011324 -0.00015380 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.16552737 -0.00020483 0.00020164 -0.00000004 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.23468281 0.00064959 -0.00082671 -0.00000054 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.19544688 -0.00010616 0.00011918 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.26460232 -0.00029342 0.00041774 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.20351815 -0.00001903 0.00001965 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.27267359 0.00032952 -0.00040362 -0.00000013 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.22837812 0.00022076 -0.00025838 -0.00000006 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.016 0.29753355 -0.00014697 0.00010074 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.23955089 -0.00006967 0.00006517 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.26397969 0.00017637 -0.00022646 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.27841378 0.00027289 -0.00036199 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.28737899 0.00004381 -0.00004455 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13497637 -0.00005473 0.00004474 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.20413181 0.00043833 -0.00049617 -0.00000022 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16489587 -0.00002964 0.00002937 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.23405131 0.00001028 0.00001144 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17296714 -0.00007825 0.00007528 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.24212258 0.00028966 -0.00037866 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19782711 0.00003146 -0.00003358 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.26698255 -0.00013239 0.00012819 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20899989 0.00007751 -0.00008329 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.27815533 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Mu2.0001 Se1.025 In2.006 In1.012 0.22789337 -0.00003182 0.00006500 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.012 0.29704881 0.00048480 -0.00063439 -0.00000031 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.23596464 0.00045214 -0.00054211 -0.00000025 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.26082461 0.00011973 -0.00016269 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.27199738 0.00008270 -0.00012450 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.29642618 0.00007421 -0.00010005 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17360274 0.00018306 -0.00017580 -0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.24275818 0.00099677 -0.00113656 -0.00000113 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20352224 0.00025887 -0.00029091 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.27267768 0.00111446 -0.00139672 -0.00000156 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21159351 -0.00025815 0.00028413 -0.00000007 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.28074895 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Mu2.0001 Se1.027 In2.006 In1.014 0.21124898 -0.00036945 0.00042311 -0.00000016 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.28040442 -0.00182503 0.00228358 -0.00000417 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.22242175 -0.00016371 0.00018088 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.014 0.29157719 -0.00070566 0.00078926 -0.00000056 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.24685055 -0.00024166 0.00030596 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.26128464 -0.00043605 0.00058882 -0.00000026 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.27024985 0.00007669 -0.00014358 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.014 0.29444307 0.00004272 -0.00004114 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.13166141 -0.00032230 0.00026274 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.20081685 0.00029144 -0.00029155 -0.00000008 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.16158092 0.00002017 -0.00001347 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.23073636 0.00058859 -0.00065732 -0.00000039 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16965219 0.00049628 -0.00048598 -0.00000024 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.23880763 0.00056558 -0.00058677 -0.00000033 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.19451216 0.00046842 -0.00050654 -0.00000024 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.26366760 -0.00053706 0.00064079 -0.00000034 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.20568493 0.00007753 -0.00006808 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.27484037 -0.00084496 0.00109408 -0.00000092 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.23011373 0.00026935 -0.00032528 -0.00000009 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.29926917 -0.00057137 0.00070670 -0.00000040 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.24454782 0.00021878 -0.00026097 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.25351303 0.00046967 -0.00061103 -0.00000029 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.27770625 0.00006788 -0.00012138 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.28714605 0.00061739 -0.00077895 -0.00000048 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.29761457 -0.00104935 0.00138518 -0.00000145 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10224665 0.00036545 -0.00023546 -0.00000009 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.17140209 0.00096339 -0.00088587 -0.00000085 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.13216616 0.00008367 -0.00007034 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.20132160 0.00046620 -0.00054405 -0.00000025 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.14023743 -0.00041181 0.00035435 -0.00000015 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.20939287 -0.00096999 0.00105160 -0.00000102 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.16509740 -0.00056777 0.00056177 -0.00000032 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.23425284 -0.00143557 0.00169555 -0.00000243 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.17627017 -0.00014597 0.00014221 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.24542561 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Mu2.0001 Se1.037 In2.006 In1.016 0.29954751 0.00025557 -0.00032615 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.07169565 -0.00002330 0.00001119 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.14085109 0.00054204 -0.00043192 -0.00000023 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.10161515 0.00002748 -0.00001656 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.17077059 0.00035143 -0.00034766 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.10968642 0.00009177 -0.00005881 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.17884186 -0.00005074 0.00008292 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.13454639 0.00001311 -0.00000656 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.20370183 -0.00092788 0.00099453 -0.00000092 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.14571917 -0.00009585 0.00009001 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.21487461 -0.00087736 0.00094942 -0.00000083 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.17014797 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Mu2.0001 Se1.036 In2.006 In1.017 0.26069588 -0.00007365 0.00008531 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.26899651 0.00013891 -0.00017653 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.28581375 0.00005206 -0.00006388 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.29215841 -0.00002908 0.00002726 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.26193432 0.00003280 -0.00002309 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.29185382 -0.00000296 0.00002277 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.29992510 0.00039125 -0.00054488 -0.00000021 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.25022270 -0.00111002 0.00132050 -0.00000147 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.28014221 -0.00030885 0.00037493 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28821348 -0.00009990 0.00013038 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.18646039 -0.00004638 0.00004023 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.25561583 0.00076062 -0.00094499 -0.00000072 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.21637989 -0.00010453 0.00013182 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.28553533 0.00032765 -0.00041347 -0.00000014 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.22445117 -0.00048025 0.00056203 -0.00000027 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.29360661 0.00034938 -0.00047845 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.24931113 0.00002354 -0.00004283 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.26048391 -0.00014588 0.00023439 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.28491271 0.00008972 -0.00011333 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.29934679 0.00021843 -0.00030016 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16208926 -0.00011367 0.00009670 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.23124470 -0.00065056 0.00077238 -0.00000050 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19200877 -0.00069789 0.00075186 -0.00000052 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.26116421 -0.00036997 0.00042881 -0.00000016 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20008004 -0.00043004 0.00047119 -0.00000020 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26923548 0.00008359 -0.00009416 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22494001 0.00057407 -0.00069604 -0.00000040 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.29409545 0.00026045 -0.00029678 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23611278 -0.00024166 0.00027953 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26054158 0.00030895 -0.00037306 -0.00000012 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27497567 0.00077891 -0.00099279 -0.00000077 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28394088 0.00064035 -0.00083466 -0.00000053 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13688476 0.00035230 -0.00029962 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.20604020 -0.00011420 0.00011222 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.16680426 0.00028512 -0.00028243 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.23595970 -0.00010715 0.00011176 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.17487554 0.00140380 -0.00139470 -0.00000196 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.24403098 0.00027281 -0.00032434 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.19973550 -0.00062374 0.00067780 -0.00000042 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.26889094 0.00010432 -0.00011096 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.21090828 0.00055824 -0.00057912 -0.00000032 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.28006372 -0.00016110 0.00018190 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.23533708 -0.00022780 0.00028247 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.014 0.24977116 -0.00056028 0.00067804 -0.00000038 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.014 0.25873637 -0.00040096 0.00058992 -0.00000024 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.014 0.28292960 -0.00024899 0.00027488 -0.00000007 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.014 0.29236940 -0.00076358 0.00098347 -0.00000075 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.12014794 0.00005973 -0.00004323 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.18930338 -0.00010949 0.00011482 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.15006745 0.00013819 -0.00011608 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.21922288 -0.00006318 0.00005067 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.15813872 -0.00034961 0.00030169 -0.00000011 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.22729416 -0.00027354 0.00034398 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.18299868 -0.00006549 0.00005183 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.25215412 0.00002051 -0.00001401 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.19417146 0.00018313 -0.00022602 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.26332690 0.00003017 -0.00002047 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.21860026 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0.00048626 -0.00057313 -0.00000028 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.23677802 0.00001732 -0.00004602 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.24621782 0.00066648 -0.00089902 -0.00000060 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.25668633 0.00009495 -0.00013274 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.26260585 -0.00076010 0.00098904 -0.00000075 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.27973341 0.00032947 -0.00042960 -0.00000014 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.28803404 -0.00047165 0.00057944 -0.00000027 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.06018217 -0.00003693 0.00001128 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.12933761 -0.00006805 0.00005412 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 0.09010168 -0.00006603 0.00004442 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.15925712 -0.00001357 -0.00000162 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 0.09817295 -0.00010546 0.00005776 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.16732839 -0.00006068 0.00006964 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.12303292 0.00004737 -0.00004331 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.017 0.19218836 0.00005350 -0.00004542 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.017 0.13420569 0.00013226 -0.00011179 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.017 0.20336113 0.00003296 -0.00003925 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.017 0.15863449 0.00003551 -0.00003000 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.017 0.22778993 0.00008058 -0.00008531 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.017 0.17306858 0.00014164 -0.00015550 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.017 0.24222402 0.00000445 0.00001595 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.017 0.18203379 -0.00016328 0.00021465 -0.00000004 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.017 0.25118923 0.00008897 -0.00011516 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.017 0.20622701 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Mu2.0001 Se1.024 In2.008 In1.009 0.27379262 0.00028312 -0.00035679 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.21591248 0.00001591 -0.00001062 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.010 0.28506792 0.00010274 -0.00012728 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.24583199 -0.00000492 0.00001250 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.25390326 0.00017315 -0.00023621 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.010 0.27876323 0.00007173 -0.00009508 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.010 0.28993600 -0.00024568 0.00026549 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.20420087 -0.00064659 0.00069416 -0.00000045 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.011 0.27335631 -0.00009643 0.00010854 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.23412037 -0.00018720 0.00021364 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.24219164 -0.00002239 0.00002147 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.26705161 0.00024925 -0.00030685 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27822439 -0.00001242 0.00001157 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.14043855 -0.00000274 -0.00000312 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.012 0.20959399 0.00020100 -0.00021915 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.17035806 -0.00005121 0.00005198 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.012 0.23951350 0.00004638 -0.00004790 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17842933 -0.00034991 0.00036186 -0.00000013 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.24758477 -0.00008699 0.00010634 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.20328930 -0.00001787 0.00001732 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.012 0.27244474 0.00003085 -0.00004634 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.21446207 -0.00010330 0.00014785 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.28361751 -0.00004590 0.00007235 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.23889088 0.00001618 -0.00001370 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.25332496 0.00008419 -0.00010996 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.26229017 -0.00017391 0.00029147 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.28648339 0.00011782 -0.00018851 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.012 0.29592319 -0.00006181 0.00007994 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.11606743 -0.00003953 0.00002398 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.013 0.18522287 -0.00029982 0.00029990 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.013 0.14598693 -0.00029578 0.00025869 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.013 0.21514237 -0.00026360 0.00028065 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.013 0.15405821 -0.00018521 0.00016805 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.013 0.22321365 0.00017107 -0.00019501 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.013 0.17891817 0.00030498 -0.00032560 -0.00000010 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.013 0.24807361 0.00036423 -0.00043539 -0.00000016 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19009095 -0.00008684 0.00008589 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.25924639 0.00014078 -0.00016372 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.21451975 0.00015575 -0.00016778 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.28367519 0.00036714 -0.00044915 -0.00000016 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.22895383 0.00035254 -0.00041569 -0.00000015 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.013 0.29810927 0.00055638 -0.00069612 -0.00000039 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.23791904 0.00028564 -0.00034803 -0.00000010 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.26211227 0.00005730 -0.00006992 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.27155207 0.00047158 -0.00064319 -0.00000030 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.28202058 0.00023258 -0.00028442 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.28794009 -0.00026179 0.00038632 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.09086292 0.00014759 -0.00008720 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.16001836 -0.00024428 0.00021903 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.12078243 0.00014278 -0.00010988 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.18993787 -0.00007844 0.00008120 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.12885370 0.00078390 -0.00062106 -0.00000049 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.19800914 0.00035809 -0.00037707 -0.00000014 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15371367 -0.00027227 0.00024282 -0.00000007 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.22286911 0.00030712 -0.00034499 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16488644 0.00031823 -0.00028114 -0.00000009 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.23404188 0.00009165 -0.00009179 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.18931524 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Mu2.0001 Se1.024 In2.008 In1.015 0.07412611 0.00005488 -0.00002625 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.14328154 -0.00006792 0.00005309 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10404561 0.00001394 -0.00000327 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.17320105 -0.00014519 0.00012911 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.11211688 -0.00017229 0.00011329 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.18127232 -0.00019389 0.00018637 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13697685 -0.00009296 0.00007310 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.20613229 0.00006424 -0.00006146 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14814963 -0.00000331 -0.00001469 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21730506 0.00015691 -0.00018295 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17257843 -0.00008243 0.00007544 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.24173387 0.00010273 -0.00010975 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18701251 -0.00000075 -0.00001737 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.25616795 0.00023218 -0.00026201 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.19597772 -0.00025942 0.00031790 -0.00000008 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.26513316 -0.00021805 0.00028024 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.22017094 -0.00005517 0.00010937 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.015 0.28932638 0.00000088 0.00002501 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.22961074 -0.00006473 0.00005832 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.015 0.29876618 0.00003196 -0.00004548 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.24007926 0.00044971 -0.00054733 -0.00000025 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.24599877 0.00003684 -0.00003066 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.26312634 0.00025233 -0.00031115 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.27142696 -0.00011615 0.00014778 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.28824421 -0.00008726 0.00011740 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.015 0.29458887 -0.00005846 0.00006187 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.04471134 -0.00024599 0.00006947 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 0.11386678 -0.00027115 0.00018606 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 0.07463085 -0.00031713 0.00015972 -0.00000005 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.14378629 -0.00023658 0.00020545 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.08270212 -0.00010603 0.00006020 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.15185756 0.00016861 -0.00014848 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.10756209 0.00033728 -0.00023443 -0.00000008 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.17671753 0.00025306 -0.00024954 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.11873486 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Mu2.0001 Se1.034 In2.008 In1.016 0.21066450 -0.00001367 0.00001635 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.016 0.27981994 -0.00041689 0.00051902 -0.00000022 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.21658401 -0.00053824 0.00064161 -0.00000035 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.016 0.28573945 -0.00048333 0.00061163 -0.00000030 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23371158 0.00005478 -0.00007786 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.24201220 -0.00027015 0.00030491 -0.00000008 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.25882945 -0.00029894 0.00036914 -0.00000011 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.26517411 -0.00036498 0.00040943 -0.00000015 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.27446306 -0.00056081 0.00070186 -0.00000039 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.01416034 -0.00000971 0.00000041 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.08331578 -0.00009414 0.00004687 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.04407985 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Se1.024 In2.009 In1.017 0.00187086 0.00008019 -0.00000099 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.07102630 -0.00014173 0.00006732 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03179036 0.00012797 -0.00002663 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10094580 -0.00024557 0.00016088 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.03986163 0.00021596 -0.00005658 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.10901707 -0.00020360 0.00012558 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.06472160 -0.00021820 0.00009301 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.13387704 0.00014399 -0.00011711 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.07589438 -0.00040858 0.00019881 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.14504982 0.00026955 -0.00021475 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10032318 -0.00017568 0.00010943 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.16947862 0.00020925 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Se1.035 In2.009 In1.017 0.24289896 -0.00033942 0.00037062 -0.00000013 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19087109 -0.00008206 0.00007400 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26002653 0.00003692 -0.00002750 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.19917172 0.00035858 -0.00037214 -0.00000013 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.26832716 -0.00063683 0.00078867 -0.00000050 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.21598896 0.00022395 -0.00025026 -0.00000006 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.28514440 -0.00016863 0.00020822 -0.00000004 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22233362 -0.00015518 0.00017653 -0.00000003 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29148906 -0.00020805 0.00029531 -0.00000006 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.23162257 -0.00048544 0.00055954 -0.00000027 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.25802667 -0.00004259 0.00004592 0.00000000 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.27975838 -0.00002649 0.00004346 0.00000000 VJAIP 2 Mu2.0001 Se1.043 In2.009 In1.017 0.29804738 -0.00032997 0.00042833 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.28861753 0.00027876 -0.00043802 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.26424640 0.00009529 -0.00015172 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.29887507 0.00006964 -0.00011875 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23987527 0.00023807 -0.00030732 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.27450395 0.00017953 -0.00024233 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.23904190 -0.00008851 0.00010976 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.27367057 -0.00011125 0.00013837 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.21467077 0.00030153 -0.00033778 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.28382621 0.00125816 -0.00157109 -0.00000198 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.24929944 0.00013663 -0.00016562 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.29573396 -0.00003816 0.00006145 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.18946627 0.00011754 -0.00013382 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.25862171 0.00092780 -0.00112028 -0.00000104 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.22409494 0.00025717 -0.00030558 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.29325038 0.00066441 -0.00082159 -0.00000055 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.27052946 0.00034675 -0.00048054 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.29653224 0.00001332 0.00000949 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.29777901 -0.00020827 0.00025867 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.28606739 -0.00000442 0.00000670 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.22230508 -0.00036244 0.00044176 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.29146052 0.00046689 -0.00061774 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.25693375 -0.00000543 0.00002576 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19793395 -0.00031309 0.00033652 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26708939 0.00043259 -0.00050881 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.23256262 -0.00028291 0.00032990 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27899714 -0.00031024 0.00040283 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.17272945 -0.00017820 0.00017468 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.24188489 0.00056419 -0.00065844 -0.00000037 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.20735812 -0.00036710 0.00041275 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.27651356 -0.00019514 0.00023902 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.25379264 -0.00022393 0.00028279 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.27979542 -0.00014176 0.00017642 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.15599263 -0.00037353 0.00033998 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.22514807 0.00030512 -0.00034967 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.19062130 0.00032015 -0.00034749 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.25977674 -0.00000795 0.00002835 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.23705582 0.00072066 -0.00085733 -0.00000062 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.26305860 -0.00019306 0.00025401 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28756812 0.00052449 -0.00065968 -0.00000035 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29487441 0.00072134 -0.00092825 -0.00000067 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.26836425 0.00014785 -0.00018351 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.25665263 0.00005496 -0.00006006 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.29128130 0.00007080 -0.00008019 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.19289032 0.00005025 -0.00005869 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.26204576 0.00034658 -0.00044170 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.22751899 -0.00001722 0.00000237 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.29667443 0.00001216 -0.00003750 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.27395351 0.00006778 -0.00010907 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.29995629 -0.00011961 0.00017473 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16851919 0.00026942 -0.00026785 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23767463 0.00064770 -0.00073688 -0.00000048 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.20314786 0.00030178 -0.00034466 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.27230330 0.00084512 -0.00101245 -0.00000086 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24958238 0.00027272 -0.00035147 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27558516 -0.00001913 0.00003963 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.14331469 0.00038714 -0.00034024 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.21247013 0.00074640 -0.00082990 -0.00000062 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.17794336 0.00026897 -0.00027255 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.24709880 0.00085756 -0.00099836 -0.00000086 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.22437788 0.00000832 -0.00000294 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.29353332 0.00034203 -0.00044314 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.25038066 0.00026830 -0.00034577 -0.00000009 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.27489018 -0.00048112 0.00062918 -0.00000030 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.28219646 0.00017492 -0.00023517 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.29671266 0.00011884 -0.00013902 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12657787 -0.00002677 0.00002304 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19573331 0.00019807 -0.00019689 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.16120654 -0.00044199 0.00041756 -0.00000018 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.23036198 -0.00008898 0.00010233 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20764106 -0.00048097 0.00053225 -0.00000026 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27679650 -0.00039279 0.00047683 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.23364384 -0.00000456 0.00000696 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25815336 -0.00004782 0.00005066 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26545964 -0.00044190 0.00055817 -0.00000025 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.27997584 -0.00009173 0.00012029 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.09716311 0.00015247 -0.00009878 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.16631855 0.00032319 -0.00030503 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.13179178 0.00036220 -0.00029598 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.20094722 0.00051946 -0.00053373 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.17822630 0.00032740 -0.00034301 -0.00000011 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.24738174 0.00032115 -0.00038673 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.20422908 0.00009694 -0.00010240 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.27338452 0.00015393 -0.00021098 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22873860 -0.00009277 0.00011132 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.29789404 -0.00026830 0.00034109 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23604488 0.00009239 -0.00011031 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.25056108 0.00010792 -0.00013706 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.27470300 0.00043250 -0.00054981 -0.00000024 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.29438310 -0.00020387 0.00026346 -0.00000005 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.29519354 -0.00012771 0.00016122 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.009 0.29569338 -0.00006729 0.00008240 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23781324 -0.00005688 0.00006569 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27244191 0.00007561 -0.00009694 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22610163 0.00005793 -0.00007284 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29525706 0.00028486 -0.00036999 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26073030 0.00005733 -0.00007134 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16233931 -0.00017097 0.00016869 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23149475 0.00034487 -0.00040372 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.19696799 -0.00000698 0.00000599 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.26612342 0.00003536 -0.00004822 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24340250 -0.00005035 0.00006893 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26940529 -0.00003960 0.00005405 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29391481 0.00024060 -0.00032301 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13796819 -0.00004904 0.00003735 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20712363 0.00045288 -0.00048466 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17259686 -0.00002905 0.00002217 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24175230 0.00032908 -0.00037328 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21903137 -0.00007910 0.00008985 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28818681 -0.00033995 0.00040881 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24503416 -0.00000776 0.00001407 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26954368 0.00005677 -0.00006231 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27684996 -0.00006124 0.00008110 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29136616 0.00010318 -0.00013899 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11276368 0.00002496 -0.00002305 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18191912 0.00054769 -0.00054984 -0.00000030 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14739235 -0.00005238 0.00004447 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21654779 0.00033124 -0.00036057 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19382687 -0.00007026 0.00007058 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26298231 -0.00033104 0.00037711 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21982966 -0.00000044 -0.00000304 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28898509 0.00025397 -0.00032805 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24433917 -0.00007634 0.00010449 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25164546 -0.00006483 0.00008103 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26616165 0.00005551 -0.00006826 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.29030357 -0.00013963 0.00018088 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09602686 -0.00026914 0.00016634 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16518230 0.00029616 -0.00027710 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13065554 0.00001853 -0.00001762 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19981098 0.00002478 -0.00001881 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17709005 0.00038137 -0.00037972 -0.00000014 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24624549 -0.00030668 0.00033216 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20309284 -0.00011464 0.00013435 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27224828 0.00012479 -0.00017094 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22760236 0.00039829 -0.00045996 -0.00000018 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29675780 -0.00042444 0.00053557 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23490864 0.00035722 -0.00041727 -0.00000015 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24942484 -0.00031915 0.00037477 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27356675 0.00033754 -0.00042251 -0.00000014 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29324685 -0.00048738 0.00061059 -0.00000030 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29405730 0.00067063 -0.00086685 -0.00000058 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06661210 0.00005303 -0.00002443 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13576754 0.00025035 -0.00020106 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10124078 -0.00003053 0.00001649 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17039621 0.00028427 -0.00026543 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14767529 -0.00017068 0.00014765 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21683073 -0.00011151 0.00011889 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17367808 -0.00000257 0.00000268 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24283351 0.00006663 -0.00008736 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19818760 -0.00012173 0.00013518 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26734303 -0.00029510 0.00036746 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20549388 -0.00015218 0.00016667 -0.00000003 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27464932 -0.00010066 0.00012387 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22001008 0.00016120 -0.00018066 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28916551 0.00038879 -0.00046813 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24415199 -0.00012688 0.00014839 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26383209 0.00031620 -0.00038874 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26464254 -0.00021270 0.00027127 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.03606110 -0.00007346 0.00001757 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.10521654 0.00019882 -0.00013086 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07068977 -0.00001365 0.00000529 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.13984521 0.00007871 -0.00005893 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.11712429 0.00011083 -0.00008109 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.18627973 -0.00012528 0.00011160 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.14312707 -0.00002627 0.00002493 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.21228251 0.00006839 -0.00008415 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.16763659 0.00011512 -0.00010822 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.23679203 -0.00027649 0.00032039 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.17494287 0.00009020 -0.00008814 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.24409831 -0.00013379 0.00015229 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.18945907 -0.00010764 0.00010688 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.25861451 0.00016594 -0.00017661 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.21360099 0.00005303 -0.00005840 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.28275643 -0.00012776 0.00017286 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.23328109 -0.00014892 0.00016897 -0.00000003 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.23409153 0.00020614 -0.00024217 -0.00000005 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.27628581 0.00011727 -0.00014797 -0.00000002 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.28341260 -0.00007593 0.00009688 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24711197 0.00013499 -0.00019700 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28174064 0.00008075 -0.00014090 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18383125 0.00090341 -0.00096182 -0.00000087 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.25298669 0.00324370 -0.00381760 -0.00001238 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21845992 0.00048701 -0.00056396 -0.00000027 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.28761536 0.00172581 -0.00203628 -0.00000351 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26489444 0.00050539 -0.00075961 -0.00000038 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29089722 0.00034783 -0.00044317 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.004 0.29808273 0.00025147 -0.00024318 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23559850 -0.00108224 0.00131967 -0.00000143 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27022717 -0.00002516 0.00009785 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17231778 -0.00045235 0.00042874 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24147322 0.00036540 -0.00035162 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20694645 -0.00019538 0.00019837 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27610189 -0.00027828 0.00043670 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25338096 -0.00050764 0.00076361 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.27938375 0.00007688 -0.00011301 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16080430 -0.00098422 0.00088878 -0.00000087 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.22995974 -0.00025434 0.00032572 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19543298 0.00086716 -0.00099451 -0.00000086 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26458842 0.00015506 -0.00014416 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24186749 0.00184071 -0.00229190 -0.00000422 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.26787028 -0.00080784 0.00112418 -0.00000091 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29237980 0.00171889 -0.00216450 -0.00000372 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.29968608 -0.00091052 0.00117479 -0.00000107 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.25206090 0.00010058 -0.00007639 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.28668957 -0.00015195 0.00023770 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.18957666 -0.00059594 0.00064297 -0.00000038 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.25873210 0.00025244 -0.00033260 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22420533 0.00002284 0.00001395 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29336077 -0.00041910 0.00050125 -0.00000021 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27063985 0.00025466 -0.00040331 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29664263 -0.00004100 0.00002986 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.12629594 -0.00035999 0.00027868 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.19545138 -0.00049568 0.00054106 -0.00000027 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16092461 -0.00025183 0.00023406 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23008005 -0.00071022 0.00080459 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.20735913 -0.00030279 0.00044073 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.27651457 -0.00014493 0.00034203 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.23336192 -0.00007649 0.00009035 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.25787144 0.00048788 -0.00063084 -0.00000031 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.26517772 -0.00003756 0.00005190 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.27969392 0.00018708 -0.00021262 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11478247 -0.00067254 0.00046695 -0.00000031 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18393791 -0.00020169 0.00020364 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14941114 0.00070340 -0.00065731 -0.00000046 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21856658 0.00019702 -0.00022792 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19584566 0.00133338 -0.00151457 -0.00000202 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26500110 0.00012752 -0.00015749 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22184844 -0.00050075 0.00065907 -0.00000033 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29100388 -0.00021877 0.00026946 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.24635796 0.00121320 -0.00142201 -0.00000173 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25366425 -0.00067636 0.00082137 -0.00000056 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26818044 -0.00089937 0.00109006 -0.00000098 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29232236 0.00122134 -0.00157244 -0.00000192 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.06876063 -0.00018338 0.00007747 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.13791607 0.00002527 -0.00002681 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.10338931 0.00031555 -0.00021068 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.17254475 0.00014270 -0.00013359 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.14982382 0.00056873 -0.00055295 -0.00000031 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.21897926 0.00009682 -0.00014040 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.17582661 -0.00004996 0.00007436 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.24498205 0.00000405 0.00000333 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.20033613 0.00040211 -0.00041444 -0.00000017 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.26949157 -0.00004709 0.00006827 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.20764241 -0.00024402 0.00026685 -0.00000007 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.27679785 0.00004229 -0.00004913 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.22215861 -0.00040950 0.00044688 -0.00000018 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.29131405 -0.00002206 0.00003019 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.24630052 0.00020505 -0.00024721 -0.00000005 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.26598063 0.00046729 -0.00058369 -0.00000027 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.26679107 0.00024972 -0.00034907 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.23977142 0.00032314 -0.00037502 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27440009 -0.00035747 0.00042926 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17728718 -0.00019948 0.00019298 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24644262 -0.00030906 0.00035909 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21191585 0.00010680 -0.00010138 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28107129 0.00007650 -0.00007587 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25835037 0.00010379 -0.00012166 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28435315 -0.00006768 0.00009163 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11400646 0.00051545 -0.00037756 -0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18316190 -0.00088702 0.00085129 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14863513 0.00060342 -0.00053086 -0.00000032 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21779057 0.00073939 -0.00080554 -0.00000060 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19506965 0.00033419 -0.00037655 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26422509 0.00101354 -0.00120394 -0.00000122 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22107243 0.00025656 -0.00029646 -0.00000008 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29022787 -0.00043686 0.00054030 -0.00000024 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.24558195 -0.00059457 0.00073712 -0.00000044 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25288824 0.00033713 -0.00043560 -0.00000015 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26740443 0.00006916 -0.00009285 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29154635 0.00067956 -0.00086038 -0.00000058 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10249298 -0.00088023 0.00057076 -0.00000050 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17164842 -0.00001318 0.00001830 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13712166 0.00085776 -0.00070284 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20627710 -0.00019459 0.00019483 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18355617 0.00161844 -0.00163270 -0.00000264 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25271161 -0.00021071 0.00026100 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20955896 -0.00032327 0.00034766 -0.00000011 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27871440 0.00000878 0.00000872 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23406848 0.00155678 -0.00182435 -0.00000284 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24137476 -0.00171229 0.00204354 -0.00000350 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25589096 -0.00094726 0.00111239 -0.00000105 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28003287 0.00152941 -0.00193096 -0.00000295 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29971298 0.00224602 -0.00289801 -0.00000651 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.05647115 -0.00054140 0.00020307 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.12562659 0.00013159 -0.00009116 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09109982 0.00032131 -0.00018307 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16025526 -0.00019663 0.00017148 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.13753434 0.00087161 -0.00070961 -0.00000062 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.20668978 -0.00025214 0.00026850 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16353712 -0.00019602 0.00018037 -0.00000004 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23269256 0.00006928 -0.00007095 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.18804664 0.00095349 -0.00099306 -0.00000095 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.25720208 -0.00009856 0.00010688 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.19535293 -0.00084529 0.00090550 -0.00000077 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.26450837 -0.00026452 0.00032107 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.20986912 -0.00082158 0.00088555 -0.00000073 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.27902456 0.00014970 -0.00017359 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23401104 0.00064948 -0.00075403 -0.00000049 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25369114 0.00123348 -0.00150954 -0.00000186 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25450159 0.00025783 -0.00031699 -0.00000008 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29669587 -0.00042097 0.00054447 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.04418167 -0.00126445 0.00036868 -0.00000047 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.11333711 0.00019060 -0.00013628 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.07881034 0.00110638 -0.00056252 -0.00000062 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.14796578 0.00016644 -0.00013260 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.12524486 0.00179079 -0.00136737 -0.00000245 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.19440030 0.00019050 -0.00022043 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.15124764 -0.00065947 0.00058675 -0.00000039 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.22040308 0.00010225 -0.00013117 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.17575716 0.00162564 -0.00159556 -0.00000259 VJAIP 2 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In1.013 0.20712363 -0.00002018 0.00001162 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17259686 0.00017130 -0.00016999 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24175230 0.00000281 -0.00001196 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21903137 -0.00003691 0.00004252 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28818681 -0.00065029 0.00080060 -0.00000052 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24503416 0.00002329 -0.00002278 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.26954368 -0.00033768 0.00041303 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.27684996 -0.00011778 0.00014959 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29136616 0.00019126 -0.00025477 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11276368 0.00027729 -0.00019527 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18191912 0.00009995 -0.00009799 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14739235 0.00014687 -0.00012143 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21654779 -0.00003837 0.00003854 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19382687 -0.00010689 0.00010948 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26298231 -0.00048149 0.00057529 -0.00000028 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21982966 0.00015352 -0.00017685 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28898509 -0.00008279 0.00008484 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24433917 -0.00035163 0.00042715 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25164546 -0.00014169 0.00017899 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26616165 0.00019884 -0.00024387 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.29030357 0.00003224 -0.00003028 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09602686 -0.00014349 0.00008760 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16518230 -0.00017973 0.00016057 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13065554 -0.00021507 0.00017056 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19981098 0.00024475 -0.00025402 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17709005 0.00011634 -0.00011837 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24624549 0.00027809 -0.00031784 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20309284 -0.00002526 0.00002787 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27224828 -0.00012300 0.00015298 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22760236 0.00026319 -0.00031155 -0.00000008 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29675780 0.00020695 -0.00024626 -0.00000005 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23490864 0.00008789 -0.00010823 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24942484 -0.00037911 0.00045611 -0.00000017 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27356675 -0.00017081 0.00020933 -0.00000004 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29324685 -0.00040051 0.00051517 -0.00000021 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29405730 0.00046003 -0.00059588 -0.00000027 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06661210 0.00022111 -0.00009393 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13576754 0.00008223 -0.00006746 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10124078 0.00024265 -0.00015403 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17039621 -0.00016601 0.00014815 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14767529 -0.00009182 0.00008221 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21683073 -0.00056470 0.00061140 -0.00000035 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17367808 0.00007409 -0.00006920 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24283351 0.00003106 -0.00004749 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19818760 -0.00031374 0.00033628 -0.00000011 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26734303 -0.00027166 0.00032709 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20549388 -0.00014125 0.00015658 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27464932 -0.00035284 0.00042714 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22001008 0.00035103 -0.00039763 -0.00000014 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28916551 0.00035302 -0.00044145 -0.00000016 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24415199 0.00018170 -0.00021316 -0.00000004 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26383209 0.00028829 -0.00036633 -0.00000011 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26464254 -0.00053707 0.00066080 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24711197 -0.00060384 0.00071846 -0.00000043 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28174064 -0.00026669 0.00035226 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.004 0.29808273 0.00009761 -0.00017679 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23559850 0.00087138 -0.00104605 -0.00000091 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27022717 0.00039333 -0.00051605 -0.00000020 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17231778 0.00107257 -0.00102888 -0.00000110 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24147322 0.00098293 -0.00110724 -0.00000109 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20694645 0.00015299 -0.00012146 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27610189 0.00009269 -0.00009008 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25338096 0.00028914 -0.00039791 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.27938375 0.00060259 -0.00083590 -0.00000050 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.25206090 -0.00001351 -0.00001554 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.28668957 -0.00009188 0.00007147 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.18957666 0.00059425 -0.00063460 -0.00000038 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.25873210 0.00064805 -0.00077622 -0.00000050 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22420533 0.00034350 -0.00040814 -0.00000014 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29336077 -0.00060342 0.00074554 -0.00000045 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27063985 0.00002976 0.00003280 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.29664263 -0.00008880 0.00012858 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.12629594 0.00057386 -0.00043196 -0.00000025 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.19545138 0.00064958 -0.00062759 -0.00000041 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16092461 -0.00018119 0.00019847 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23008005 -0.00035523 0.00041352 -0.00000015 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.20735913 0.00021647 -0.00025255 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.27651457 0.00008540 -0.00003414 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.23336192 0.00017808 -0.00022406 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.25787144 -0.00068607 0.00084382 -0.00000058 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.26517772 -0.00008996 0.00011221 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.27969392 -0.00021846 0.00026196 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.11478247 0.00006577 -0.00005013 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.18393791 0.00007490 -0.00006828 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.14941114 0.00018438 -0.00014814 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.21856658 0.00015595 -0.00017414 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.19584566 0.00010067 -0.00013229 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.26500110 -0.00000324 0.00002873 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22184844 0.00028392 -0.00034533 -0.00000010 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29100388 0.00022243 -0.00030567 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.24635796 -0.00006954 0.00008794 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.25366425 -0.00005704 0.00007218 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.26818044 -0.00057560 0.00070381 -0.00000041 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29232236 -0.00005794 0.00007315 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.23977142 -0.00067839 0.00081336 -0.00000055 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27440009 0.00067869 -0.00084948 -0.00000058 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17728718 0.00024704 -0.00027116 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24644262 -0.00043531 0.00048866 -0.00000021 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21191585 -0.00005108 0.00007546 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28107129 0.00023852 -0.00028094 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25835037 0.00032266 -0.00037440 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28435315 -0.00001372 -0.00000137 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.11400646 -0.00118966 0.00082482 -0.00000098 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.18316190 -0.00144281 0.00138324 -0.00000200 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.14863513 -0.00054020 0.00047104 -0.00000025 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.21779057 0.00105505 -0.00112928 -0.00000119 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.19506965 0.00026105 -0.00026214 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.26422509 0.00168603 -0.00200993 -0.00000339 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22107243 -0.00067043 0.00075030 -0.00000050 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29022787 -0.00085917 0.00107238 -0.00000092 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.24558195 0.00139145 -0.00166188 -0.00000231 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.25288824 0.00071863 -0.00089897 -0.00000065 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26740443 -0.00037480 0.00044854 -0.00000017 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29154635 0.00006689 -0.00009107 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10249298 -0.00039463 0.00024768 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17164842 0.00015554 -0.00014368 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13712166 0.00013124 -0.00009946 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20627710 -0.00010831 0.00011266 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18355617 -0.00009051 0.00009017 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25271161 -0.00008159 0.00009330 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.20955896 -0.00034389 0.00036693 -0.00000013 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.27871440 0.00007062 -0.00008564 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23406848 0.00008107 -0.00009045 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24137476 0.00013193 -0.00015519 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25589096 -0.00035409 0.00042529 -0.00000015 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28003287 0.00019448 -0.00022389 -0.00000004 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29971298 -0.00053775 0.00068957 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.05647115 -0.00006541 0.00002168 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.12562659 0.00026988 -0.00019453 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09109982 0.00025525 -0.00014639 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16025526 -0.00019197 0.00016770 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.13753434 -0.00016581 0.00013664 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.20668978 -0.00031341 0.00032977 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.16353712 -0.00013319 0.00011539 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.23269256 0.00014405 -0.00016505 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.18804664 -0.00022876 0.00024385 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.25720208 -0.00029522 0.00033981 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.19535293 -0.00003181 0.00003792 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.26450837 -0.00039933 0.00047524 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.20986912 0.00040484 -0.00045433 -0.00000018 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.27902456 0.00024031 -0.00028862 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23401104 0.00035378 -0.00040452 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25369114 -0.00056148 0.00067779 -0.00000038 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.25450159 0.00022678 -0.00026213 -0.00000006 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.29669587 -0.00010825 0.00015283 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9916 1.9911 1.9904 1.9896 1.9892 1.9889 1.9879 1.9873 1 FE1 1s 0.0338 0.4132 0.0123 0.0264 0.0210 -0.0951 0.0145 0.0167 0.0056 0.0172 2 FE1 1s 0.0595 0.7257 0.0164 0.0501 0.0390 -0.1752 0.0265 0.0292 0.0108 0.0310 3 FE1 1s 0.0371 0.4873 0.0108 0.0643 0.0363 -0.1358 0.0214 0.0413 0.0059 0.0344 4 FE1 1s 0.0143 0.0178 0.0974 -0.0430 -0.0382 -0.0062 0.0064 -0.0604 0.0272 0.0089 5 FE1 1s -0.0160 0.0116 -0.0824 -0.0639 0.0712 0.1015 0.0121 0.1015 -0.1040 0.0056 6 FE1 1s 0.0067 -0.0090 0.0039 0.0199 0.0312 -0.0222 -0.0063 -0.0246 -0.0196 0.0450 7 FE1 2px 0.0000 -0.0002 0.0068 -0.0102 0.0627 0.0108 -0.0277 0.0025 0.0011 -0.0798 8 FE1 2px 0.0001 -0.0014 0.0450 -0.0671 0.4113 0.0711 -0.1829 0.0164 0.0075 -0.5309 9 FE1 2px 0.0001 -0.0009 0.0230 -0.0315 0.2140 0.0388 -0.0937 0.0093 0.0221 -0.2961 10 FE1 2px -0.0004 0.0012 -0.0027 0.0004 0.0245 0.0096 0.0119 0.0003 0.0035 0.0038 11 FE1 2px -0.0008 0.0029 0.0088 -0.0400 0.1193 0.0055 -0.0798 0.0036 -0.1102 0.1273 12 FE1 2pz -0.0006 0.0015 -0.0691 -0.0680 -0.0067 0.0020 0.0012 0.0057 0.0024 0.0140 13 FE1 2pz -0.0041 0.0099 -0.4560 -0.4494 -0.0446 0.0136 0.0079 0.0378 0.0162 0.0934 14 FE1 2pz -0.0024 -0.0003 -0.2497 -0.2286 -0.0186 -0.0123 0.0074 0.0225 0.0106 0.0630 15 FE1 2pz -0.0140 0.0367 -0.0633 -0.1012 -0.0190 0.1082 -0.0168 0.0513 -0.0218 -0.0834 16 FE1 2pz -0.0032 0.0326 -0.0069 -0.0815 -0.0768 0.0729 -0.0002 -0.0084 0.0415 -0.1071 17 FE1 3d0 0.0071 -0.0827 0.5098 -0.5075 -0.0755 -0.3478 0.0691 -0.1213 0.0494 -0.0136 18 FE1 3d0 0.0045 -0.0294 0.2049 -0.2012 -0.0270 -0.1420 0.0274 -0.0512 0.0175 0.0004 19 FE1 3d0 0.0183 -0.0193 0.0430 0.0189 -0.0482 -0.0685 0.0197 -0.0958 0.0634 -0.0095 20 FE1 3d1+ -0.0004 0.0053 -0.0314 0.0282 0.0136 0.0201 -0.0187 0.0083 -0.0369 0.0182 21 FE1 3d1+ -0.0002 0.0021 -0.0110 0.0056 0.0257 0.0084 -0.0210 0.0037 -0.0401 0.0289 22 FE1 3d1+ 0.0003 -0.0041 0.0188 -0.0317 0.1401 -0.0132 -0.0915 0.0113 -0.1162 0.1600 23 FE1 3d2+ 0.0001 -0.0006 0.0025 -0.0009 -0.0110 -0.0007 0.0088 -0.0015 0.0273 -0.0148 24 FE1 3d2+ -0.0002 -0.0002 -0.0002 0.0028 -0.0211 -0.0002 0.0138 -0.0012 0.0294 -0.0243 25 FE1 3d2+ 0.0011 -0.0039 -0.0024 0.0217 -0.0179 -0.0126 -0.0199 0.0063 0.0434 -0.0077 26 FE1 4f0 -0.0001 0.0000 -0.0022 -0.0010 0.0001 0.0008 -0.0003 0.0000 -0.0005 0.0013 27 FE1 4f1+ 0.0000 -0.0001 0.0001 0.0010 -0.0024 -0.0005 0.0015 -0.0001 0.0005 0.0031 28 FE1 4f2+ 0.0000 0.0001 -0.0001 -0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0005 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0004 0.0000 0.0004 -0.0001 -0.0001 -0.0001 0.0003 30 FE2 1s 0.4219 -0.0377 -0.0244 0.0038 0.0065 -0.0270 0.0072 0.0642 0.0001 -0.0169 31 FE2 1s 0.7512 -0.0668 -0.0486 0.0079 0.0127 -0.0506 0.0138 0.1229 -0.0001 -0.0343 32 FE2 1s 0.4773 -0.0450 -0.0268 0.0037 0.0086 -0.0447 0.0111 0.1054 0.0017 -0.0220 33 FE2 1s 0.0316 0.0091 0.0346 -0.0351 -0.0021 0.0953 -0.0131 -0.0363 -0.0285 0.0191 34 FE2 1s 0.0058 -0.0115 0.0528 0.0607 -0.0831 -0.0875 -0.0126 -0.0982 0.1128 -0.0340 35 FE2 1s -0.0010 0.0116 -0.0082 -0.0263 -0.0259 0.0285 0.0009 0.0031 0.0137 -0.0392 36 FE2 2px 0.0000 0.0000 0.0006 -0.0017 0.0177 0.0138 0.0851 -0.0053 -0.0373 -0.0131 37 FE2 2px 0.0002 -0.0001 0.0039 -0.0110 0.1169 0.0914 0.5629 -0.0353 -0.2478 -0.0874 38 FE2 2px 0.0000 0.0000 0.0018 -0.0050 0.0588 0.0467 0.2858 -0.0177 -0.1150 -0.0444 39 FE2 2px -0.0002 -0.0004 0.0055 -0.0118 0.0457 0.0095 0.0316 0.0005 -0.0299 0.0345 40 FE2 2px 0.0009 0.0002 -0.0015 0.0026 -0.0071 0.0140 0.0975 -0.0097 -0.0316 -0.0394 41 FE2 2pz -0.0009 0.0004 0.0186 -0.0115 -0.0089 0.0229 0.0024 0.0872 -0.0017 0.0069 42 FE2 2pz -0.0053 0.0029 0.1215 -0.0753 -0.0588 0.1519 0.0160 0.5777 -0.0114 0.0462 43 FE2 2pz 0.0004 0.0004 0.0695 -0.0402 -0.0301 0.0786 0.0073 0.2790 -0.0062 0.0297 44 FE2 2pz -0.0285 0.0156 0.0252 -0.0592 -0.0193 0.0551 -0.0050 0.1428 -0.0089 -0.0496 45 FE2 2pz -0.0174 0.0058 0.0088 -0.0098 -0.0260 -0.0035 0.0025 0.0649 0.0230 -0.0382 46 FE2 3d0 0.0017 -0.0044 0.0413 -0.0310 -0.0049 -0.0229 0.0040 -0.0140 0.0030 0.0028 47 FE2 3d0 0.0019 0.0002 0.0200 -0.0161 -0.0053 -0.0017 0.0001 -0.0101 0.0019 -0.0042 48 FE2 3d0 -0.0192 0.0180 -0.0009 -0.0745 0.0053 0.0446 -0.0014 0.0455 -0.0328 -0.0289 49 FE2 3d1+ -0.0001 0.0001 0.0000 -0.0003 0.0033 -0.0005 -0.0177 0.0016 0.0307 0.0085 50 FE2 3d1+ 0.0002 0.0001 0.0003 -0.0010 0.0020 -0.0025 -0.0264 0.0014 0.0299 0.0098 51 FE2 3d1+ -0.0007 -0.0015 0.0064 -0.0110 0.0417 -0.0146 -0.1018 0.0147 -0.0030 0.0722 52 FE2 3d2+ -0.0001 -0.0002 0.0008 -0.0006 -0.0008 -0.0020 -0.0115 0.0006 0.0144 0.0076 53 FE2 3d2+ -0.0002 -0.0002 0.0008 -0.0010 0.0012 -0.0029 -0.0184 0.0020 0.0133 0.0098 54 FE2 3d2+ 0.0022 0.0019 -0.0075 0.0134 -0.0712 0.0032 0.0240 -0.0146 0.0715 -0.0700 55 FE2 4f0 0.0002 -0.0001 0.0008 -0.0005 -0.0001 -0.0009 -0.0002 -0.0004 0.0003 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 0.0009 -0.0002 0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 0.0010 -0.0004 0.0002 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0005 -0.0001 0.0005 0.0000 0.0001 59 H1 1s 0.0001 -0.0010 0.0176 -0.0161 0.0158 0.0471 0.0132 -0.0209 0.0785 0.0406 60 H1 1s 0.0016 -0.0005 0.0014 -0.0237 0.0436 0.0083 0.0036 -0.0210 -0.0450 0.0422 61 H23 1s 0.0000 -0.0006 0.0267 -0.0211 -0.0445 0.0670 -0.0321 -0.0401 -0.0836 -0.0117 62 H23 1s 0.0042 0.0007 -0.0149 -0.0096 -0.0547 0.0099 -0.0076 -0.0384 0.0482 -0.0544 63 O1 1s -0.0140 -0.0167 -0.0896 0.0293 -0.1128 -0.2405 -0.0696 0.0466 -0.2762 -0.1444 64 O1 1s 0.0161 0.0205 0.0936 -0.0303 0.1769 0.2977 0.0869 -0.0485 0.2821 0.2049 65 O1 2px -0.0072 -0.0086 -0.0193 -0.0072 -0.0147 -0.0065 -0.0055 -0.0192 0.0327 0.0215 66 O1 2px -0.0080 -0.0099 -0.0061 -0.0044 -0.0386 -0.0284 -0.0090 -0.0115 0.0394 -0.0044 67 O1 2px -0.0016 -0.0017 0.0188 0.0030 -0.0665 -0.0080 -0.0019 0.0052 0.0875 -0.0444 68 O1 2pz -0.0078 0.0103 0.0103 0.0011 0.0278 0.0150 -0.0424 -0.0126 0.0237 0.0031 69 O1 2pz -0.0065 0.0069 0.0124 -0.0022 0.0291 0.0068 -0.0505 -0.0063 0.0165 0.0139 70 O1 2pz 0.0202 -0.0227 0.0238 0.0881 -0.0815 -0.0628 0.0911 -0.1041 0.0916 -0.0580 71 O1 3d0 0.0002 0.0003 -0.0022 0.0014 0.0000 -0.0014 0.0000 0.0008 -0.0044 -0.0019 72 O1 3d1+ 0.0005 -0.0007 0.0002 0.0000 -0.0018 -0.0006 0.0035 -0.0002 0.0005 -0.0004 73 O1 3d2+ 0.0005 0.0003 0.0052 -0.0026 0.0041 0.0082 0.0028 -0.0020 0.0106 0.0060 74 O23 1s -0.0276 -0.0325 -0.1600 0.0103 0.2346 -0.3148 0.1542 0.0910 0.3030 0.0180 75 O23 1s 0.0334 0.0402 0.1560 0.0233 -0.3168 0.3845 -0.1902 -0.0977 -0.3153 -0.0538 76 O23 2px 0.0072 0.0081 0.0220 0.0038 0.0331 0.0094 0.0211 0.0191 0.0195 0.0173 77 O23 2px 0.0078 0.0090 0.0066 0.0112 0.0032 0.0214 0.0108 0.0111 0.0265 -0.0077 78 O23 2px 0.0040 0.0005 -0.0354 0.0523 -0.1408 -0.0098 -0.0070 -0.0035 0.1839 -0.1266 79 O23 2py 0.0125 0.0127 0.0385 0.0145 -0.0394 -0.0095 -0.0145 0.0314 0.0262 0.0106 80 O23 2py 0.0136 0.0163 0.0129 0.0127 -0.0482 0.0218 -0.0268 0.0199 0.0177 -0.0052 81 O23 2py -0.0001 0.0011 -0.0325 0.0098 0.0398 0.0006 -0.0124 0.0044 -0.0256 0.0306 82 O23 2pz -0.0154 0.0187 0.0246 0.0059 -0.0336 0.0202 0.0328 -0.0386 -0.0276 -0.0089 83 O23 2pz -0.0137 0.0114 0.0283 0.0044 -0.0350 0.0080 0.0490 -0.0262 -0.0161 -0.0183 84 O23 2pz 0.0398 -0.0555 0.0778 0.1358 0.0832 -0.1744 -0.0978 -0.1732 0.0057 0.2143 85 O23 3d2- 0.0009 0.0006 0.0079 -0.0024 -0.0071 0.0093 -0.0047 -0.0033 -0.0104 -0.0008 86 O23 3d1- -0.0010 0.0013 -0.0013 0.0014 -0.0019 0.0018 0.0035 -0.0003 0.0002 -0.0026 87 O23 3d0 0.0004 0.0004 -0.0040 0.0023 0.0019 -0.0023 0.0004 0.0017 0.0044 0.0010 88 O23 3d1+ -0.0006 0.0007 -0.0004 0.0008 -0.0002 0.0009 -0.0001 0.0001 -0.0003 -0.0008 89 O23 3d2+ -0.0005 -0.0004 -0.0043 0.0011 0.0060 -0.0051 0.0033 0.0019 0.0056 0.0003 90 N12 1s 0.0019 0.0159 -0.0068 -0.0555 0.0277 0.0411 -0.0263 -0.0134 -0.0408 0.0140 91 N12 2px -0.0038 -0.0336 0.0118 0.1343 -0.0672 -0.0941 0.0616 0.0312 0.1002 -0.0368 92 N12 2px -0.0018 -0.0337 0.0123 0.1417 -0.1512 -0.0970 0.1021 0.0135 0.1607 -0.1201 93 N12 2py -0.0066 -0.0584 0.0210 0.2336 -0.1227 -0.1643 0.1099 0.0537 0.1765 -0.0688 94 N12 2py -0.0021 -0.0582 0.0325 0.2115 -0.1282 -0.1649 0.1009 0.0307 0.1859 -0.0715 95 N12 2pz -0.0051 -0.0491 0.0278 0.1771 -0.1025 -0.1414 0.0909 0.0406 0.1453 -0.0576 96 N12 2pz -0.0080 -0.0592 0.0232 0.2371 -0.1001 -0.1598 0.1055 0.0608 0.1544 -0.0474 97 N3 1s 0.0010 0.0081 -0.0104 -0.0093 -0.0523 0.0204 0.0185 -0.0086 0.0407 -0.0602 98 N3 2px 0.0024 0.0193 -0.0220 -0.0316 -0.1399 0.0504 0.0494 -0.0242 0.1092 -0.1627 99 N3 2px -0.0004 0.0135 -0.0294 0.0017 -0.1530 0.0404 0.0609 -0.0060 0.1275 -0.1762 100 N3 2pz -0.0044 -0.0382 0.0543 0.0439 0.2782 -0.1034 -0.0988 0.0432 -0.2199 0.3249 101 N3 2pz -0.0065 -0.0483 0.0630 0.0643 0.3479 -0.1252 -0.1288 0.0604 -0.2713 0.4056 102 N45 1s 0.0132 -0.0010 -0.0027 0.0045 0.0074 0.0075 0.0235 -0.0563 -0.0174 0.0068 103 N45 2px -0.0284 0.0024 0.0070 -0.0125 -0.0191 -0.0169 -0.0559 0.1354 0.0416 -0.0185 104 N45 2px -0.0276 0.0036 0.0082 -0.0228 -0.0074 -0.0216 -0.1258 0.1262 0.0458 0.0143 105 N45 2py -0.0492 0.0042 0.0119 -0.0214 -0.0343 -0.0300 -0.1035 0.2345 0.0761 -0.0319 106 N45 2py -0.0426 0.0080 0.0076 -0.0300 -0.0462 -0.0135 -0.0786 0.1856 0.0751 -0.0482 107 N45 2pz 0.0398 -0.0033 -0.0105 0.0179 0.0283 0.0257 0.0855 -0.1878 -0.0627 0.0253 108 N45 2pz 0.0443 -0.0028 -0.0082 0.0116 0.0229 0.0208 0.0970 -0.2326 -0.0636 0.0191 109 N6 1s 0.0064 -0.0005 -0.0016 0.0031 -0.0046 -0.0031 -0.0304 -0.0251 0.0175 0.0100 110 N6 2px 0.0278 -0.0023 -0.0084 0.0171 -0.0250 -0.0166 -0.1488 -0.1203 0.0876 0.0475 111 N6 2px 0.0250 -0.0043 -0.0076 0.0261 -0.0360 -0.0269 -0.1638 -0.0994 0.1058 0.0432 112 N6 2pz 0.0193 -0.0015 -0.0064 0.0123 -0.0185 -0.0115 -0.1066 -0.0825 0.0629 0.0329 113 N6 2pz 0.0212 -0.0017 -0.0036 0.0061 -0.0063 -0.0161 -0.1237 -0.0979 0.0562 0.0508 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9871 1.9850 1.9847 1.9734 1.9726 1.9707 1.9687 1.9660 1.0107 1.0068 1 FE1 1s 0.0593 0.0075 -0.0005 -0.0046 -0.0563 -0.0020 -0.0197 -0.0006 0.0015 -0.0013 2 FE1 1s 0.1091 0.0070 -0.0004 -0.0089 -0.1151 -0.0040 -0.0388 -0.0015 0.0033 -0.0031 3 FE1 1s 0.1056 0.0386 -0.0025 -0.0085 -0.0848 -0.0038 -0.0463 -0.0008 0.0033 -0.0025 4 FE1 1s 0.1003 -0.0205 0.0115 0.0238 0.0943 0.0115 0.1515 0.0026 -0.0137 0.0012 5 FE1 1s -0.2285 0.0137 -0.1324 -0.0411 -0.2020 -0.0138 -0.3222 0.0151 0.0226 0.0450 6 FE1 1s 0.0578 -0.0472 -0.0051 -0.0055 0.0023 0.0021 0.0220 0.0052 -0.0014 0.0069 7 FE1 2px 0.0287 0.0003 -0.0006 -0.0084 0.0002 0.0149 -0.0011 0.0063 -0.0006 0.0010 8 FE1 2px 0.1912 0.0021 -0.0041 -0.0574 0.0016 0.1029 -0.0074 0.0439 -0.0041 0.0073 9 FE1 2px 0.1081 0.0017 0.0013 -0.0209 0.0001 0.0502 -0.0041 0.0165 0.0011 -0.0039 10 FE1 2px -0.0030 -0.0006 -0.0303 0.0002 0.0050 -0.0561 0.0123 -0.0706 0.0287 -0.0010 11 FE1 2px -0.0657 -0.0037 0.0543 -0.0250 0.0003 -0.0053 0.0020 0.0128 -0.0161 0.0227 12 FE1 2pz 0.0458 0.0144 -0.0003 0.0011 0.0171 0.0004 0.0015 0.0001 0.0003 -0.0003 13 FE1 2pz 0.3067 0.0968 -0.0019 0.0074 0.1178 0.0026 0.0107 0.0005 0.0023 -0.0025 14 FE1 2pz 0.2030 0.0558 -0.0014 0.0045 0.0646 0.0018 0.0173 0.0007 0.0002 0.0000 15 FE1 2pz -0.2848 0.0557 -0.0034 -0.0183 -0.0531 -0.0109 -0.1610 -0.0046 0.0026 -0.0009 16 FE1 2pz -0.1630 0.0118 0.0256 0.0096 0.0177 -0.0032 -0.0009 -0.0097 -0.0014 -0.0173 17 FE1 3d0 0.0507 0.0254 -0.0024 0.0044 -0.0456 -0.0063 0.0561 -0.0033 0.0172 -0.0037 18 FE1 3d0 0.0287 -0.0003 -0.0020 0.0019 -0.0164 -0.0012 0.0292 -0.0004 0.0034 0.0035 19 FE1 3d0 0.1623 -0.1095 0.0245 0.0183 0.0222 0.0036 0.1285 -0.0061 0.0004 -0.0172 20 FE1 3d1+ -0.0115 -0.0021 0.0023 -0.0351 0.0048 0.0524 -0.0092 0.0115 0.5326 -0.3214 21 FE1 3d1+ -0.0143 -0.0019 0.0034 -0.0246 0.0022 0.0260 -0.0046 0.0154 0.1715 -0.1007 22 FE1 3d1+ -0.0410 0.0107 0.0785 -0.0072 -0.0026 0.0311 -0.0158 0.0530 -0.0531 0.0492 23 FE1 3d2+ 0.0048 -0.0002 -0.0004 -0.0208 0.0013 -0.0536 0.0044 -0.0248 0.3132 0.5412 24 FE1 3d2+ 0.0075 -0.0002 -0.0055 -0.0182 0.0008 -0.0312 0.0037 -0.0181 0.1008 0.1624 25 FE1 3d2+ 0.0294 0.0090 0.0877 0.0369 -0.0012 -0.0147 -0.0081 -0.0045 -0.0056 -0.0433 26 FE1 4f0 0.0010 0.0007 0.0000 0.0000 0.0010 0.0001 0.0015 0.0002 -0.0002 0.0002 27 FE1 4f1+ -0.0011 0.0000 0.0000 0.0010 -0.0001 -0.0014 0.0000 0.0010 -0.0003 -0.0002 28 FE1 4f2+ -0.0002 -0.0001 0.0000 0.0012 -0.0001 0.0024 -0.0002 0.0002 -0.0001 0.0004 29 FE1 4f3+ 0.0006 0.0005 0.0000 0.0001 0.0012 0.0001 0.0016 0.0001 0.0000 0.0001 30 FE2 1s -0.0440 0.0716 -0.0004 -0.0016 -0.0256 0.0029 0.0613 0.0033 -0.0003 -0.0001 31 FE2 1s -0.0897 0.1389 -0.0017 -0.0036 -0.0550 0.0061 0.1291 0.0069 -0.0002 -0.0004 32 FE2 1s -0.0562 0.1297 0.0030 -0.0020 -0.0325 0.0046 0.1033 0.0056 -0.0022 0.0006 33 FE2 1s -0.0192 -0.0359 -0.0265 -0.0067 0.0380 -0.0168 -0.3847 -0.0174 0.0117 0.0021 34 FE2 1s 0.1787 -0.0117 0.1367 0.0356 0.1575 0.0130 0.3731 -0.0141 -0.0191 -0.0480 35 FE2 1s -0.0628 0.0083 0.0071 0.0074 0.0019 -0.0010 -0.0226 -0.0047 -0.0006 -0.0053 36 FE2 2px 0.0051 0.0004 0.0574 -0.0072 0.0005 0.0006 0.0008 -0.0156 0.0005 0.0002 37 FE2 2px 0.0337 0.0026 0.3871 -0.0495 0.0034 0.0038 0.0059 -0.1091 0.0038 0.0015 38 FE2 2px 0.0171 0.0015 0.2072 -0.0153 0.0012 0.0032 0.0028 -0.0367 -0.0059 -0.0054 39 FE2 2px -0.0135 0.0018 -0.0827 0.0372 -0.0054 0.0281 -0.0167 0.1366 -0.0170 0.0178 40 FE2 2px 0.0130 -0.0064 -0.2272 -0.0217 0.0020 -0.0208 0.0033 -0.0116 0.0316 0.0241 41 FE2 2pz 0.0170 -0.0596 0.0005 -0.0005 -0.0107 0.0007 0.0151 0.0007 0.0001 -0.0002 42 FE2 2pz 0.1132 -0.4007 0.0036 -0.0034 -0.0739 0.0051 0.1051 0.0049 0.0007 -0.0012 43 FE2 2pz 0.0727 -0.2254 0.0013 -0.0009 -0.0276 0.0028 0.0512 0.0025 -0.0008 0.0017 44 FE2 2pz -0.1688 0.2630 0.0083 -0.0137 0.0245 -0.0125 -0.2066 -0.0092 0.0029 -0.0081 45 FE2 2pz -0.0467 0.1354 0.0274 0.0165 0.0283 0.0029 0.0305 -0.0071 -0.0047 -0.0097 46 FE2 3d0 0.0125 0.0006 -0.0004 0.0020 0.0403 0.0027 0.0453 0.0024 0.1532 -0.2293 47 FE2 3d0 -0.0077 -0.0020 0.0020 0.0024 0.0233 0.0015 0.0122 0.0004 0.0364 -0.0554 48 FE2 3d0 -0.1573 0.0725 -0.0388 -0.0387 -0.0130 -0.0095 -0.0366 0.0060 0.0075 0.0168 49 FE2 3d1+ -0.0037 0.0006 0.0705 0.0554 -0.0037 -0.0106 -0.0045 0.0988 0.6226 0.1448 50 FE2 3d1+ -0.0043 0.0001 0.0818 0.0387 -0.0027 0.0000 -0.0027 0.0593 0.1331 0.0244 51 FE2 3d1+ -0.0233 0.0142 0.2013 0.0426 -0.0062 0.0257 -0.0206 0.0596 -0.0686 -0.0149 52 FE2 3d2+ -0.0024 0.0004 0.0446 -0.0372 0.0029 -0.0047 -0.0017 0.0911 -0.0935 0.5875 53 FE2 3d2+ -0.0038 0.0020 0.0527 -0.0270 0.0018 -0.0014 -0.0020 0.0561 -0.0295 0.1274 54 FE2 3d2+ 0.0219 -0.0195 0.0202 0.0037 0.0022 -0.0020 0.0108 0.0475 -0.0004 -0.0481 55 FE2 4f0 0.0001 -0.0006 0.0008 0.0001 0.0005 0.0001 0.0019 0.0002 -0.0003 0.0002 56 FE2 4f1+ 0.0001 -0.0003 -0.0009 0.0007 0.0000 -0.0015 0.0001 0.0003 -0.0007 -0.0002 57 FE2 4f2+ 0.0001 -0.0005 -0.0010 -0.0013 0.0001 -0.0009 0.0001 0.0020 0.0000 -0.0010 58 FE2 4f3+ 0.0001 0.0005 0.0001 0.0000 -0.0002 -0.0001 -0.0017 -0.0001 0.0000 0.0000 59 H1 1s 0.0089 0.0197 0.0038 -0.0581 -0.1236 0.1650 0.0345 -0.0784 0.0032 0.0197 60 H1 1s -0.0235 -0.0294 -0.0613 -0.0314 -0.0499 0.0659 0.0278 -0.0342 0.0030 0.0417 61 H23 1s 0.0533 0.0407 -0.0038 0.0351 -0.2489 -0.1638 0.0831 0.0840 0.0021 -0.0273 62 H23 1s 0.0014 -0.0542 0.0624 0.0238 -0.1029 -0.0647 0.0471 0.0370 -0.0015 -0.0451 63 O1 1s -0.0450 -0.0854 0.0096 0.0122 -0.0008 0.0494 0.0025 -0.0325 0.0083 0.0481 64 O1 1s 0.0414 0.0974 -0.0593 -0.0471 0.0153 -0.1035 0.0006 0.0539 -0.0051 -0.0763 65 O1 2px -0.0026 0.0017 0.0082 -0.1214 -0.2576 0.3508 0.0747 -0.1714 0.0171 0.0512 66 O1 2px 0.0149 0.0136 0.0362 -0.0966 -0.2049 0.2938 0.0625 -0.1468 0.0126 0.0565 67 O1 2px 0.0312 0.0308 0.0824 -0.0088 -0.0185 0.0569 -0.0076 -0.0282 -0.0053 -0.0005 68 O1 2pz -0.0103 0.0121 0.0200 0.0200 0.1104 -0.1973 0.3307 -0.3897 0.0331 0.0162 69 O1 2pz -0.0098 0.0174 0.0428 0.0250 0.0927 -0.1582 0.2622 -0.3164 0.0287 0.0039 70 O1 2pz 0.2375 -0.1167 -0.1088 0.0142 0.0711 -0.0401 0.1886 -0.0622 0.0375 -0.0262 71 O1 3d0 -0.0002 -0.0015 -0.0012 0.0018 0.0051 -0.0077 -0.0037 0.0066 0.0005 -0.0006 72 O1 3d1+ 0.0029 -0.0017 -0.0028 0.0003 0.0006 -0.0018 -0.0011 0.0003 0.0020 -0.0021 73 O1 3d2+ 0.0015 0.0033 -0.0005 -0.0049 -0.0074 0.0101 0.0020 -0.0046 -0.0004 0.0024 74 O23 1s -0.2163 -0.1774 -0.0093 -0.0088 0.0029 -0.0489 0.0079 0.0317 -0.0054 -0.0523 75 O23 1s 0.2713 0.1995 0.0575 0.0415 0.0194 0.1022 -0.0111 -0.0515 0.0003 0.0861 76 O23 2px -0.0112 -0.0006 -0.0130 0.6330 0.2127 0.3706 -0.1018 -0.1866 0.0125 0.0983 77 O23 2px -0.0067 -0.0111 0.0131 0.5261 0.1679 0.3145 -0.0823 -0.1606 0.0146 0.0916 78 O23 2px 0.0431 -0.0252 0.1965 0.1488 0.0049 0.0758 -0.0161 -0.0217 -0.0101 -0.0595 79 O23 2py -0.0119 -0.0033 0.0170 -0.4512 0.4770 0.1885 -0.1462 -0.1032 0.0005 0.0205 80 O23 2py -0.0281 -0.0203 0.0350 -0.3711 0.3787 0.1565 -0.1267 -0.0847 -0.0081 0.0330 81 O23 2py -0.0366 -0.0327 -0.0087 -0.0806 0.0341 0.0272 0.0013 -0.0175 -0.0071 0.0386 82 O23 2pz -0.0138 0.0227 -0.0204 0.0113 0.2123 0.2516 0.5716 0.4308 -0.0462 0.0085 83 O23 2pz 0.0008 0.0348 -0.0458 0.0060 0.1819 0.2033 0.4583 0.3489 -0.0372 0.0153 84 O23 2pz 0.4052 -0.1994 0.2275 0.0344 0.1400 0.0678 0.3397 0.0598 -0.0549 -0.0086 85 O23 3d2- 0.0076 0.0061 0.0003 0.0014 -0.0124 -0.0101 0.0043 0.0052 -0.0002 -0.0033 86 O23 3d1- -0.0039 0.0026 -0.0031 0.0020 -0.0014 -0.0010 0.0022 0.0001 0.0028 -0.0015 87 O23 3d0 -0.0020 -0.0031 0.0012 -0.0013 0.0099 0.0070 -0.0078 -0.0072 -0.0009 0.0011 88 O23 3d1+ -0.0019 0.0020 -0.0002 -0.0033 -0.0002 -0.0015 0.0020 0.0013 -0.0006 -0.0020 89 O23 3d2+ -0.0041 -0.0035 -0.0005 -0.0025 0.0078 0.0027 -0.0024 -0.0012 -0.0021 0.0001 90 N12 1s -0.0970 -0.0274 0.0039 -0.0068 -0.0082 0.0023 -0.0127 0.0040 -0.0030 0.0049 91 N12 2px 0.2336 0.0635 -0.0072 0.0152 0.0214 -0.0087 0.0309 -0.0136 0.0151 -0.0155 92 N12 2px 0.2612 0.0468 -0.0281 0.0185 0.0261 0.0045 0.0453 -0.0136 0.0252 -0.0441 93 N12 2py 0.4075 0.1104 -0.0132 0.0297 0.0367 -0.0071 0.0530 -0.0145 0.0106 -0.0316 94 N12 2py 0.3999 0.0843 0.0113 0.0346 0.0426 -0.0147 0.0662 -0.0200 0.0224 -0.0566 95 N12 2pz 0.3306 0.0893 -0.0105 0.0202 0.0258 -0.0075 0.0415 -0.0120 0.0143 -0.0235 96 N12 2pz 0.4032 0.1204 -0.0263 0.0266 0.0522 -0.0078 0.0663 -0.0212 0.0263 -0.0436 97 N3 1s -0.0234 -0.0136 -0.0030 0.0071 -0.0045 -0.0034 -0.0057 -0.0057 0.0036 -0.0069 98 N3 2px -0.0637 -0.0360 -0.0067 0.0198 -0.0130 -0.0086 -0.0141 -0.0149 0.0054 -0.0176 99 N3 2px -0.0305 -0.0127 -0.0084 0.0213 -0.0154 -0.0086 -0.0233 -0.0167 0.0199 -0.0430 100 N3 2pz 0.1166 0.0688 0.0133 -0.0375 0.0242 0.0175 0.0301 0.0292 -0.0223 0.0475 101 N3 2pz 0.1451 0.0926 0.0295 -0.0497 0.0380 0.0235 0.0399 0.0466 -0.0416 0.0827 102 N45 1s 0.0312 -0.0833 -0.0685 -0.0071 0.0042 -0.0019 0.0147 -0.0077 0.0078 0.0073 103 N45 2px -0.0799 0.2073 0.1692 0.0140 -0.0090 0.0058 -0.0391 0.0240 -0.0252 -0.0187 104 N45 2px -0.0941 0.1827 0.3039 0.0278 -0.0116 0.0098 -0.0455 0.0074 -0.0508 -0.0314 105 N45 2py -0.1383 0.3581 0.3073 0.0299 -0.0159 0.0062 -0.0671 0.0285 -0.0381 -0.0394 106 N45 2py -0.1334 0.2779 0.2478 0.0121 -0.0137 0.0059 -0.0614 0.0443 -0.0373 -0.0452 107 N45 2pz 0.1111 -0.2875 -0.2530 -0.0204 0.0114 -0.0048 0.0470 -0.0254 0.0329 0.0324 108 N45 2pz 0.1240 -0.3492 -0.2865 -0.0546 0.0235 -0.0157 0.1333 -0.0281 0.0522 0.0432 109 N6 1s 0.0131 -0.0402 0.0708 0.0075 0.0012 0.0031 0.0061 0.0090 -0.0088 -0.0065 110 N6 2px 0.0682 -0.1993 0.3581 0.0361 0.0053 0.0145 0.0335 0.0419 -0.0487 -0.0400 111 N6 2px 0.0738 -0.1647 0.4094 0.0405 0.0058 0.0186 0.0369 0.0452 -0.0687 -0.0607 112 N6 2pz 0.0468 -0.1376 0.2567 0.0223 0.0032 0.0084 0.0194 0.0281 -0.0365 -0.0274 113 N6 2pz 0.0456 -0.1600 0.2815 0.0286 0.0053 0.0172 0.0492 0.0390 -0.0513 -0.0353 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0028 0.9983 0.9944 0.0264 0.0214 0.0213 0.0193 0.0182 0.0179 0.0129 1 FE1 1s -0.0027 -0.0001 -0.0005 -0.0095 0.0720 -0.0921 0.0015 -0.0045 -0.0335 0.0746 2 FE1 1s -0.0051 0.0006 -0.0017 -0.0255 0.1896 -0.2437 0.0023 -0.0093 -0.0751 0.2300 3 FE1 1s -0.0106 -0.0032 0.0015 -0.0136 0.0678 -0.0828 0.0079 -0.0142 -0.0825 -0.0343 4 FE1 1s 0.0384 0.0120 -0.0102 0.0843 -0.4307 0.5843 -0.0315 0.0564 0.4035 -0.4081 5 FE1 1s 0.0204 -0.0039 0.0395 -0.8264 0.6474 -0.8775 0.0128 0.0047 -0.5864 -0.2072 6 FE1 1s 0.0054 -0.0042 0.0031 0.0036 0.0145 -0.0258 -0.0031 0.0089 -0.0074 -0.0159 7 FE1 2px 0.0003 -0.0017 0.0011 0.0003 -0.0061 -0.0049 -0.0075 0.0168 -0.0042 -0.0010 8 FE1 2px 0.0021 -0.0127 0.0078 0.0025 -0.0491 -0.0397 -0.0620 0.1385 -0.0347 -0.0087 9 FE1 2px 0.0011 0.0016 -0.0012 -0.0020 0.0157 0.0146 -0.0016 -0.0308 0.0102 0.0046 10 FE1 2px -0.0057 0.0408 0.0069 0.0078 -0.0034 0.0009 0.1886 -0.3603 0.0857 0.0229 11 FE1 2px -0.0032 -0.0350 0.0097 0.0107 -0.0477 -0.0382 -0.0166 0.0167 -0.0121 -0.0052 12 FE1 2pz -0.0002 0.0002 -0.0002 -0.0062 -0.0077 0.0091 0.0001 0.0008 0.0049 -0.0084 13 FE1 2pz -0.0015 0.0016 -0.0015 -0.0490 -0.0636 0.0752 0.0006 0.0067 0.0400 -0.0727 14 FE1 2pz 0.0015 0.0009 -0.0005 0.0187 -0.0049 0.0081 -0.0011 -0.0006 -0.0013 0.0364 15 FE1 2pz -0.0413 -0.0174 0.0170 -0.0970 0.1355 -0.2150 0.0198 -0.0331 -0.2185 0.0623 16 FE1 2pz -0.0173 0.0047 -0.0064 0.1141 -0.1022 0.1329 0.0018 -0.0070 0.1007 0.0923 17 FE1 3d0 0.0852 0.0476 -0.0467 0.1600 0.0710 -0.0488 0.0476 -0.0860 -0.4388 -0.3694 18 FE1 3d0 0.0390 0.0164 -0.0165 -0.1189 -0.0774 0.0594 -0.0640 0.1129 0.5901 0.5905 19 FE1 3d0 0.0136 0.0201 -0.0202 0.1503 -0.0852 0.1375 -0.0135 0.0141 0.2815 0.1395 20 FE1 3d1+ 0.0139 0.3277 -0.5302 -0.0056 0.0412 0.0460 -0.0601 -0.0153 0.0254 0.0244 21 FE1 3d1+ 0.0050 0.0983 -0.1704 0.0081 -0.0142 -0.0228 0.0822 0.0037 -0.0311 -0.0421 22 FE1 3d1+ 0.0018 -0.0915 0.0083 -0.0215 0.0104 0.0048 -0.1103 0.1771 -0.0434 -0.0134 23 FE1 3d2+ -0.0142 -0.5400 -0.3160 -0.0018 0.0684 0.0569 -0.0107 0.0163 -0.0054 -0.0047 24 FE1 3d2+ -0.0044 -0.1574 -0.0958 0.0021 -0.0507 -0.0412 -0.0167 0.0023 0.0041 0.0111 25 FE1 3d2+ 0.0018 0.0127 -0.0383 -0.0158 0.0196 0.0154 0.0423 -0.0604 -0.0003 -0.0296 26 FE1 4f0 0.0005 0.0000 0.0000 0.0078 0.0055 -0.0062 -0.0004 -0.0001 -0.0024 0.0054 27 FE1 4f1+ 0.0000 -0.0001 0.0001 -0.0004 0.0022 0.0019 -0.0029 0.0060 -0.0013 -0.0002 28 FE1 4f2+ -0.0001 -0.0003 0.0001 -0.0001 0.0038 0.0033 0.0007 -0.0022 0.0006 -0.0001 29 FE1 4f3+ 0.0003 0.0000 -0.0001 0.0018 0.0003 -0.0003 -0.0002 0.0002 0.0010 -0.0020 30 FE2 1s 0.0006 -0.0001 -0.0003 0.1372 0.0073 0.0015 -0.0021 0.0006 0.0045 0.0648 31 FE2 1s 0.0001 -0.0005 -0.0002 0.3667 0.0195 0.0053 -0.0051 0.0004 0.0078 0.1812 32 FE2 1s 0.0065 0.0009 -0.0025 0.1280 0.0032 0.0015 -0.0045 0.0067 0.0297 0.0528 33 FE2 1s -0.0405 -0.0125 0.0200 -1.2867 0.0202 -0.1334 0.0335 -0.0380 -0.2649 -0.7133 34 FE2 1s -0.0237 0.0082 -0.0421 1.1056 -0.5994 0.8173 -0.0127 -0.0041 0.5877 0.4974 35 FE2 1s -0.0040 0.0017 -0.0030 -0.0054 -0.0085 0.0271 0.0023 -0.0106 -0.0013 -0.0023 36 FE2 2px 0.0001 0.0007 0.0015 0.0006 -0.0138 -0.0112 0.0055 -0.0196 0.0037 -0.0002 37 FE2 2px 0.0006 0.0050 0.0109 0.0044 -0.1110 -0.0900 0.0440 -0.1599 0.0304 -0.0015 38 FE2 2px 0.0001 -0.0031 -0.0050 0.0002 0.0299 0.0252 -0.0154 0.0425 -0.0079 0.0012 39 FE2 2px 0.0026 -0.0377 -0.0165 -0.0224 0.2864 0.2226 -0.1154 0.5039 -0.0975 0.0025 40 FE2 2px -0.0058 0.0352 0.0308 0.0020 -0.0280 -0.0226 0.0192 0.0033 0.0039 0.0039 41 FE2 2pz -0.0007 -0.0002 0.0002 0.0113 0.0080 -0.0084 0.0009 -0.0025 -0.0130 -0.0113 42 FE2 2pz -0.0051 -0.0016 0.0014 0.0911 0.0643 -0.0675 0.0074 -0.0199 -0.1049 -0.0926 43 FE2 2pz 0.0055 0.0010 -0.0008 0.0120 -0.0176 0.0209 -0.0050 0.0103 0.0533 0.0745 44 FE2 2pz -0.0429 -0.0141 0.0104 -0.3945 -0.1314 0.0821 0.0090 0.0100 0.0360 0.0014 45 FE2 2pz -0.0065 0.0004 -0.0092 0.1567 -0.1106 0.1836 -0.0003 -0.0191 0.0814 0.0443 46 FE2 3d0 -0.8260 -0.2008 0.1404 -0.0214 0.0728 -0.0817 0.0109 -0.0225 -0.1272 -0.0389 47 FE2 3d0 -0.1964 -0.0479 0.0321 0.0002 -0.0496 0.0594 -0.0067 0.0145 0.0877 0.0013 48 FE2 3d0 -0.0029 0.0016 0.0246 -0.0891 -0.0874 -0.0270 -0.0013 0.0352 0.0379 0.0267 49 FE2 3d1+ 0.1483 0.1341 0.6194 0.0043 -0.0626 -0.0504 0.0158 -0.0040 -0.0006 -0.0015 50 FE2 3d1+ 0.0347 0.0191 0.1283 -0.0027 0.0538 0.0436 -0.0197 0.0046 0.0004 0.0022 51 FE2 3d1+ -0.0004 -0.0735 -0.0535 -0.0320 0.1553 0.1103 -0.0543 0.1603 -0.0398 -0.0121 52 FE2 3d2+ -0.3390 0.5943 -0.0864 -0.0048 0.0482 0.0361 0.0177 -0.1076 0.0229 0.0017 53 FE2 3d2+ -0.0755 0.1229 -0.0252 0.0035 -0.0490 -0.0385 -0.0146 0.1022 -0.0226 -0.0029 54 FE2 3d2+ 0.0121 -0.0020 -0.0281 0.0218 -0.0048 0.0108 -0.0161 0.1644 -0.0216 0.0105 55 FE2 4f0 0.0010 0.0002 -0.0004 0.0006 -0.0033 0.0042 -0.0007 0.0013 0.0069 0.0056 56 FE2 4f1+ -0.0002 0.0001 -0.0004 0.0002 0.0009 0.0008 0.0016 -0.0034 0.0011 0.0006 57 FE2 4f2+ 0.0005 -0.0008 -0.0001 0.0003 -0.0032 -0.0025 0.0002 0.0036 -0.0008 -0.0001 58 FE2 4f3+ -0.0002 -0.0001 0.0000 -0.0016 0.0015 -0.0020 0.0001 -0.0002 -0.0010 -0.0016 59 H1 1s -0.0075 -0.0081 0.0252 0.0029 0.0143 -0.0697 -0.3291 -0.0858 0.1969 -0.1381 60 H1 1s -0.0057 -0.0119 0.0354 0.1060 0.0272 -0.1517 -0.4015 -0.1101 0.1499 -0.0769 61 H23 1s -0.0157 0.0029 -0.0224 0.0131 0.1018 -0.0948 0.2670 0.1944 0.4273 -0.2751 62 H23 1s 0.0003 0.0114 -0.0361 0.1938 0.2518 -0.1850 0.3451 0.1934 0.3393 -0.1482 63 O1 1s -0.0075 -0.0137 0.0363 -0.1336 0.0080 0.1523 -0.2124 -0.0412 0.1710 -0.3496 64 O1 1s 0.0149 0.0303 -0.0460 0.0568 -0.0466 -0.0471 0.1657 0.0086 -0.0989 -0.0693 65 O1 2px -0.0178 -0.0125 0.0559 -0.2294 -0.0720 0.4307 0.6292 0.1834 -0.1762 0.1592 66 O1 2px -0.0189 -0.0189 0.0586 -0.0254 -0.0210 -0.0544 -0.1303 -0.0144 0.0701 -0.0540 67 O1 2px 0.0017 -0.0046 0.0025 -0.0827 -0.0332 0.0037 -0.0159 -0.0101 0.0628 -0.0177 68 O1 2pz 0.0204 0.1087 0.0289 -0.3564 0.2732 -0.1200 -0.2518 0.6012 -0.1680 0.0710 69 O1 2pz 0.0164 0.0993 0.0195 0.0785 -0.1071 0.0758 0.1503 -0.3236 0.1025 -0.0434 70 O1 2pz 0.0097 0.0705 -0.0050 0.3255 -0.1910 0.2430 0.1018 -0.1179 0.2328 0.0948 71 O1 3d0 0.0002 -0.0002 -0.0025 0.0041 0.0083 -0.0121 0.0241 0.0173 -0.0437 -0.0188 72 O1 3d1+ 0.0004 0.0038 -0.0004 -0.0101 -0.0012 0.0026 0.0057 -0.0048 0.0104 0.0141 73 O1 3d2+ -0.0005 -0.0016 0.0025 -0.0153 -0.0130 0.0089 -0.0445 -0.0042 0.0526 -0.0188 74 O23 1s -0.0064 0.0118 -0.0342 -0.2534 -0.2285 0.0978 0.1797 0.1249 0.3623 -0.7269 75 O23 1s 0.0114 -0.0270 0.0428 0.0939 0.0596 0.0426 -0.1293 -0.0647 -0.2093 -0.1247 76 O23 2px -0.0231 0.0145 -0.0725 0.2717 -0.4083 -0.8300 0.3972 0.4728 0.1525 -0.1440 77 O23 2px -0.0167 0.0067 -0.0672 0.0062 0.4019 0.3674 -0.1540 -0.2572 -0.0316 0.0528 78 O23 2px 0.0117 0.0028 -0.0681 0.0372 0.2604 0.1572 -0.0544 -0.1224 -0.0404 0.0161 79 O23 2py 0.0500 -0.0106 0.0983 0.3673 1.0058 -0.0624 0.3995 0.0610 0.4333 -0.2383 80 O23 2py 0.0480 -0.0183 0.0979 0.0466 -0.3068 -0.1871 -0.0365 0.0913 -0.1698 0.1001 81 O23 2py 0.0020 -0.0161 0.0374 0.1303 -0.0832 -0.1345 0.0232 0.0241 -0.1055 0.0501 82 O23 2pz 0.0831 -0.0834 -0.0510 -0.7041 0.1963 -0.5450 0.2595 -0.6013 0.0556 0.1693 83 O23 2pz 0.0679 -0.0790 -0.0398 0.1613 -0.1206 0.2510 -0.1578 0.3268 -0.0017 -0.0843 84 O23 2pz 0.0150 -0.0529 -0.0499 0.6117 -0.3443 0.5276 -0.1244 0.1263 0.3436 0.1254 85 O23 3d2- -0.0005 0.0013 -0.0008 -0.0266 -0.0100 0.0248 0.0332 0.0314 0.0959 -0.0336 86 O23 3d1- -0.0007 0.0023 -0.0008 0.0171 0.0152 0.0039 0.0033 -0.0030 -0.0150 -0.0259 87 O23 3d0 0.0006 0.0003 0.0027 0.0064 0.0206 -0.0204 -0.0133 -0.0388 -0.0777 -0.0345 88 O23 3d1+ -0.0004 0.0027 0.0011 0.0123 -0.0106 -0.0114 0.0103 -0.0135 -0.0058 -0.0132 89 O23 3d2+ 0.0008 -0.0002 0.0032 0.0144 0.0237 0.0022 -0.0052 -0.0119 -0.0534 0.0234 90 N12 1s -0.0024 -0.0084 0.0038 -0.0109 0.0140 -0.0338 -0.0011 0.0119 -0.0147 0.0299 91 N12 2px 0.0055 0.0240 -0.0168 0.0237 -0.0372 0.0709 0.0165 -0.0416 0.0282 -0.0736 92 N12 2px 0.0058 0.0636 -0.0166 0.0397 -0.0399 0.0710 0.0069 -0.0167 0.0569 0.0005 93 N12 2py 0.0099 0.0441 -0.0155 0.0405 -0.0544 0.1325 0.0076 -0.0416 0.0451 -0.1248 94 N12 2py 0.0104 0.0619 -0.0410 0.0493 -0.0617 0.1163 0.0465 -0.0481 0.0929 -0.0136 95 N12 2pz 0.0096 0.0341 -0.0183 0.0208 -0.0522 0.0967 0.0033 -0.0227 0.0827 -0.0514 96 N12 2pz 0.0131 0.0624 -0.0229 0.0566 -0.0647 0.1319 0.0453 -0.0664 0.0226 -0.0787 97 N3 1s -0.0018 0.0086 -0.0034 -0.0058 0.0189 -0.0067 0.0024 -0.0152 -0.0001 0.0205 98 N3 2px -0.0037 0.0220 -0.0057 -0.0145 0.0424 -0.0127 0.0024 -0.0330 0.0185 0.0642 99 N3 2px -0.0025 0.0493 -0.0206 -0.0270 0.0458 -0.0308 0.0354 -0.0430 -0.0258 -0.0010 100 N3 2pz 0.0087 -0.0554 0.0222 0.0234 -0.0902 0.0364 -0.0215 0.0768 0.0097 -0.0880 101 N3 2pz 0.0096 -0.0990 0.0339 0.0362 -0.0970 0.0402 -0.0612 0.0985 -0.0282 -0.0557 102 N45 1s 0.0021 0.0086 0.0088 0.0500 -0.0245 0.0040 0.0049 -0.0095 0.0216 0.0574 103 N45 2px -0.0048 -0.0234 -0.0270 -0.1140 0.0485 -0.0063 -0.0159 0.0454 -0.0476 -0.1138 104 N45 2px -0.0011 -0.0566 -0.0425 -0.0988 0.0480 -0.0024 0.0009 -0.0443 -0.0151 -0.0378 105 N45 2py -0.0041 -0.0430 -0.0423 -0.1982 0.0854 -0.0107 -0.0137 0.0288 -0.0722 -0.1976 106 N45 2py -0.0028 -0.0400 -0.0461 -0.1409 0.0317 -0.0265 -0.0131 0.0939 -0.0493 -0.0560 107 N45 2pz 0.0107 0.0350 0.0354 0.1467 -0.0552 0.0088 0.0119 -0.0328 0.0509 0.1583 108 N45 2pz 0.0008 0.0560 0.0581 0.2578 -0.1762 0.0150 0.0148 -0.0238 0.1204 0.1233 109 N6 1s 0.0021 -0.0080 -0.0099 0.0236 0.0096 0.0193 -0.0084 0.0156 0.0063 0.0285 110 N6 2px 0.0104 -0.0455 -0.0541 0.1079 0.0435 0.0800 -0.0335 0.0685 0.0236 0.1125 111 N6 2px 0.0146 -0.0634 -0.0786 0.0904 0.0282 0.0607 -0.0163 0.0587 0.0117 0.0371 112 N6 2pz 0.0094 -0.0302 -0.0394 0.0690 0.0248 0.0454 -0.0199 0.0454 0.0119 0.0788 113 N6 2pz 0.0081 -0.0498 -0.0495 0.1045 0.0237 0.0838 -0.0240 0.0649 0.0369 0.0543 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0094 0.0092 0.0082 0.0070 0.0064 0.0058 0.0055 0.0055 0.0047 0.0040 1 FE1 1s -0.0495 0.0062 0.0961 -0.0003 0.0037 -0.0021 0.1511 0.0427 -0.0015 -0.0242 2 FE1 1s -0.1589 0.0195 0.3019 -0.0002 0.0140 -0.0079 0.5247 0.1493 -0.0028 -0.0923 3 FE1 1s 0.0308 -0.0017 -0.0270 -0.0024 -0.0095 0.0045 -0.1756 -0.0535 -0.0084 0.0549 4 FE1 1s 0.5644 -0.1067 -0.8475 -0.0266 -0.0285 0.0323 -1.5632 -0.4402 0.0553 0.2456 5 FE1 1s 0.5689 -0.1157 1.4278 0.1123 0.4406 0.0255 -1.8936 -0.3613 0.0860 -0.1876 6 FE1 1s 0.0966 -0.0165 0.0682 0.0027 0.0212 0.0096 -0.2113 -0.0505 0.0083 0.0012 7 FE1 2px -0.0078 -0.0373 -0.0008 0.0011 0.0317 -0.0358 0.0041 -0.0129 0.0427 0.0190 8 FE1 2px -0.0692 -0.3306 -0.0076 0.0098 0.2959 -0.3359 0.0381 -0.1188 0.4161 0.1908 9 FE1 2px 0.0426 0.1937 0.0005 -0.0115 -0.2253 0.2918 -0.0366 0.1164 -0.4074 -0.2127 10 FE1 2px 0.0942 0.4200 0.0384 0.1049 -0.6406 0.3724 -0.0672 0.2513 -0.5446 -0.1247 11 FE1 2px 0.0200 0.0584 0.0109 0.1301 0.0760 0.1553 -0.0325 0.1572 -0.0647 0.2014 12 FE1 2pz -0.0336 0.0060 0.0532 0.0001 0.0050 0.0031 -0.0349 -0.0071 0.0001 -0.0038 13 FE1 2pz -0.2963 0.0532 0.4755 0.0011 0.0468 0.0294 -0.3294 -0.0666 0.0011 -0.0418 14 FE1 2pz 0.2030 -0.0378 -0.3527 -0.0003 -0.0374 -0.0263 0.2999 0.0618 0.0037 0.0315 15 FE1 2pz 0.1939 -0.0059 -0.5535 -0.0098 -0.1350 -0.0484 1.1529 0.2810 -0.0570 0.2116 16 FE1 2pz -0.2964 0.0624 -0.3079 -0.0016 -0.0824 -0.0093 0.5451 0.1197 -0.0214 0.0378 17 FE1 3d0 -0.1621 0.0450 0.0229 0.0231 0.0049 0.0141 0.0549 0.0239 -0.0041 0.0534 18 FE1 3d0 0.3241 -0.0876 -0.0630 -0.0372 -0.0012 -0.0261 -0.1586 -0.0643 0.0174 -0.1551 19 FE1 3d0 -0.1172 0.0117 0.1000 -0.0710 -0.1212 0.0007 -0.2471 -0.1268 -0.0741 -0.2063 20 FE1 3d1+ 0.0484 0.0647 -0.0031 0.4115 0.2814 0.2058 0.0187 0.0041 0.1503 -0.0223 21 FE1 3d1+ -0.0787 -0.0948 0.0026 -0.7399 -0.6042 -0.4381 -0.0067 -0.1293 -0.3193 -0.0706 22 FE1 3d1+ 0.0136 -0.0907 -0.0644 -0.0584 0.3490 -0.0334 -0.0199 0.0292 0.1170 -0.0076 23 FE1 3d2+ -0.0410 -0.1774 0.0178 0.1963 -0.3543 0.0900 0.0578 -0.2744 0.0565 0.0521 24 FE1 3d2+ 0.0601 0.2354 -0.0272 -0.2703 0.6917 -0.1078 -0.1269 0.6081 -0.0862 -0.0449 25 FE1 3d2+ 0.0250 0.0846 -0.0238 -0.1130 0.0436 0.0005 -0.0437 0.1072 -0.0180 0.1572 26 FE1 4f0 0.0240 -0.0054 -0.0367 0.0015 -0.0016 -0.0007 0.0042 -0.0010 0.0075 -0.0051 27 FE1 4f1+ -0.0024 0.0011 0.0049 0.0125 0.0030 -0.0200 -0.0003 -0.0086 -0.0340 -0.0476 28 FE1 4f2+ 0.0000 -0.0046 -0.0015 -0.0033 0.0000 -0.0046 -0.0027 0.0102 0.0103 0.0304 29 FE1 4f3+ 0.0041 -0.0009 -0.0002 -0.0005 -0.0002 0.0002 0.0042 0.0012 0.0009 0.0032 30 FE2 1s -0.0927 0.0183 -0.0432 0.0052 0.0050 0.0002 -0.1136 -0.0253 -0.0002 -0.0161 31 FE2 1s -0.3035 0.0604 -0.1313 0.0176 0.0164 0.0003 -0.3838 -0.0845 -0.0021 -0.0585 32 FE2 1s 0.0710 -0.0161 -0.0089 -0.0052 -0.0023 0.0022 0.0853 0.0140 0.0058 0.0239 33 FE2 1s 0.9675 -0.1838 0.4011 -0.0294 -0.0224 -0.0178 1.2897 0.3218 0.0129 0.2822 34 FE2 1s -1.2665 0.2534 -1.2919 -0.0751 -0.4037 -0.0403 1.9620 0.4159 -0.1033 -0.0381 35 FE2 1s -0.0153 -0.0017 -0.0860 -0.0087 -0.0210 -0.0065 0.2077 0.0463 -0.0062 0.0061 36 FE2 2px -0.0043 -0.0284 0.0001 0.0233 -0.0129 -0.0002 -0.0124 0.0456 -0.0196 0.0104 37 FE2 2px -0.0374 -0.2466 0.0007 0.2087 -0.1175 -0.0022 -0.1150 0.4235 -0.1829 0.0992 38 FE2 2px 0.0232 0.1516 0.0003 -0.1526 0.0872 0.0059 0.0979 -0.3604 0.1793 -0.1178 39 FE2 2px 0.0361 0.3497 -0.0310 -0.4121 0.3749 -0.0728 0.1695 -0.6409 0.2756 0.2027 40 FE2 2px 0.0242 0.0839 0.0153 0.0215 -0.0055 -0.1891 0.0385 -0.1635 0.1142 -0.0121 41 FE2 2pz 0.0422 -0.0091 0.0240 -0.0024 0.0024 0.0016 -0.0332 -0.0098 0.0009 -0.0060 42 FE2 2pz 0.3635 -0.0785 0.2096 -0.0212 0.0223 0.0148 -0.3058 -0.0908 0.0086 -0.0575 43 FE2 2pz -0.2221 0.0474 -0.1477 0.0161 -0.0147 -0.0132 0.2459 0.0745 -0.0057 0.0569 44 FE2 2pz -0.6228 0.1556 -0.4354 0.0366 -0.0956 -0.0247 1.3008 0.3442 -0.0388 0.1584 45 FE2 2pz -0.1501 0.0222 -0.3676 -0.0307 -0.1049 -0.0191 0.5890 0.1311 -0.0250 0.0034 46 FE2 3d0 -0.0635 0.0202 -0.2318 0.0214 0.0001 0.0017 0.0033 0.0017 0.0187 -0.0321 47 FE2 3d0 0.0722 -0.0252 0.3703 -0.0383 -0.0035 -0.0003 0.0574 0.0131 -0.0414 0.0855 48 FE2 3d0 0.0531 0.0260 0.1089 0.0685 -0.0021 -0.0282 0.4371 0.1490 0.0050 0.1198 49 FE2 3d1+ -0.0293 -0.0928 -0.0196 -0.2150 0.0463 0.3847 0.0280 -0.0614 0.1245 -0.0827 50 FE2 3d1+ 0.0485 0.1527 0.0381 0.4105 -0.1180 -0.8367 -0.0639 0.1442 -0.1696 0.1987 51 FE2 3d1+ 0.0111 0.0049 -0.0364 -0.0785 0.2807 -0.0339 0.0212 -0.1426 -0.0166 0.2535 52 FE2 3d2+ -0.0277 -0.1229 -0.0149 -0.0445 0.1894 0.0514 0.0526 -0.1819 -0.2945 0.1282 53 FE2 3d2+ 0.0458 0.1852 0.0267 0.1089 -0.3392 -0.1919 -0.1087 0.3621 0.6220 -0.2512 54 FE2 3d2+ 0.0046 0.1177 0.0276 -0.1145 -0.1484 0.0715 0.0280 -0.0229 0.0932 -0.0319 55 FE2 4f0 0.0051 -0.0016 0.0068 -0.0011 0.0000 -0.0006 -0.0172 -0.0041 0.0012 -0.0087 56 FE2 4f1+ 0.0011 0.0069 0.0001 0.0122 0.0038 0.0025 0.0043 -0.0154 0.0079 -0.0301 57 FE2 4f2+ 0.0018 0.0088 0.0007 0.0008 -0.0042 -0.0033 0.0020 -0.0091 -0.0003 -0.0157 58 FE2 4f3+ -0.0018 0.0004 -0.0056 0.0007 0.0000 0.0000 -0.0008 -0.0001 -0.0002 0.0042 59 H1 1s -0.0370 0.1099 0.0455 0.0563 -0.0040 -0.0176 0.0392 -0.0923 -0.0608 -0.1189 60 H1 1s -0.0277 0.0870 0.0012 0.0270 0.0201 -0.0018 0.0361 -0.0698 -0.0063 -0.0938 61 H23 1s -0.1232 -0.0703 0.0762 -0.0607 -0.0015 0.0242 0.0095 0.1079 0.0533 0.2282 62 H23 1s -0.1169 -0.0530 -0.0042 -0.0290 -0.0285 -0.0027 0.0050 0.0742 -0.0030 0.0203 63 O1 1s -0.0546 0.6758 -0.0484 0.0678 -0.0299 -0.0518 0.0212 0.0296 0.0387 -0.0048 64 O1 1s -0.0273 0.1558 -0.0630 -0.0348 -0.1000 -0.0660 0.0504 -0.0302 0.0504 -0.1109 65 O1 2px 0.0123 0.2022 0.0323 0.1613 0.0858 -0.0192 -0.0225 0.0076 -0.0183 -0.1285 66 O1 2px 0.0440 -0.1601 -0.0271 -0.0239 0.0297 -0.0123 -0.0557 0.1914 0.1067 0.3225 67 O1 2px 0.0289 -0.2268 -0.0155 -0.0473 -0.0300 0.0022 -0.0289 0.0774 0.0059 -0.0143 68 O1 2pz -0.1078 -0.0648 -0.1171 0.0577 -0.1504 -0.0049 -0.1947 0.1066 -0.1910 0.0461 69 O1 2pz 0.1174 0.0473 0.1571 -0.1047 0.0412 -0.2208 0.4092 -0.2361 0.3421 -0.0605 70 O1 2pz -0.1409 0.1079 -0.0416 -0.1831 -0.1063 -0.3020 0.5217 -0.4041 0.3741 -0.1650 71 O1 3d0 0.0353 0.0579 -0.0630 -0.1129 -0.0266 0.0098 -0.0052 0.1148 0.1133 0.1083 72 O1 3d1+ 0.0070 0.0139 0.0000 -0.0238 -0.0348 -0.2531 0.3282 -0.1186 0.2643 0.0493 73 O1 3d2+ -0.0077 0.0628 0.0447 0.0786 0.0256 -0.0299 0.0087 -0.0446 -0.0541 -0.2568 74 O23 1s -0.4738 -0.5354 -0.1829 -0.0116 0.0265 0.0718 0.0493 0.0073 -0.0087 -0.1666 75 O23 1s -0.1072 -0.1030 -0.1467 0.0688 0.0644 0.0807 0.0830 0.0643 -0.0400 -0.0635 76 O23 2px 0.1221 0.3940 -0.0134 0.1666 0.0140 0.0352 0.0788 -0.2283 -0.1543 0.0497 77 O23 2px -0.1480 -0.4284 0.0036 -0.2436 0.0988 -0.1052 -0.1168 0.5383 0.3077 -0.0633 78 O23 2px -0.1756 -0.3659 -0.0364 -0.2891 -0.0365 -0.0414 -0.0900 0.3088 0.1349 -0.2687 79 O23 2py 0.0864 -0.0128 -0.0423 0.0933 0.0845 -0.0431 0.0125 0.1584 0.0707 -0.1815 80 O23 2py -0.1058 0.1097 0.0516 0.1150 -0.0160 0.0524 0.0250 -0.0791 -0.0661 0.4627 81 O23 2py -0.1394 -0.0100 -0.0103 0.1086 0.0482 0.0218 0.0207 -0.0636 -0.0589 0.0152 82 O23 2pz -0.1701 0.1327 -0.2488 -0.0265 0.1482 0.0081 -0.2639 -0.2149 0.1822 0.0178 83 O23 2pz 0.2211 -0.1324 0.3138 0.0466 -0.0724 0.2054 0.5964 0.4709 -0.3497 -0.0688 84 O23 2pz -0.2213 -0.0773 -0.1704 0.0275 -0.1627 0.2975 0.6553 0.5990 -0.4367 -0.0221 85 O23 3d2- -0.0361 0.0050 0.0730 0.0209 -0.0435 0.0558 0.0230 -0.1137 -0.0926 0.6305 86 O23 3d1- -0.0153 0.0161 0.0048 -0.0800 0.1202 -0.3145 -0.4600 -0.3284 0.0742 0.0861 87 O23 3d0 0.0424 -0.0673 -0.1233 0.1329 0.0258 -0.0048 0.0709 -0.1011 -0.0937 -0.0706 88 O23 3d1+ -0.0036 0.0132 0.0137 0.1066 -0.2154 0.0946 -0.2844 -0.1114 0.4138 -0.0237 89 O23 3d2+ 0.0467 0.1062 -0.0325 0.2169 -0.0025 0.0271 0.0734 -0.2796 -0.2394 0.1300 90 N12 1s -0.0799 -0.0095 0.1152 0.0032 0.0240 -0.0275 0.0170 -0.0204 -0.0096 -0.0564 91 N12 2px 0.1351 0.0405 -0.2120 -0.0555 -0.0732 0.0235 -0.0431 0.0371 -0.0087 0.1044 92 N12 2px -0.0169 -0.1124 -0.0325 -0.0406 -0.2449 -0.0772 0.0498 -0.1130 -0.1395 -0.1961 93 N12 2py 0.2277 0.0183 -0.3655 -0.0051 -0.1398 0.0886 -0.0616 0.0218 0.0182 0.1772 94 N12 2py 0.0255 0.0321 -0.0818 -0.1681 -0.2542 -0.1087 0.0645 -0.1588 -0.1475 -0.2137 95 N12 2pz 0.2241 0.0195 -0.3238 -0.0379 -0.1026 0.0520 -0.0651 0.0319 -0.0015 0.1390 96 N12 2pz 0.0637 -0.0161 -0.0801 -0.0646 -0.2505 -0.0808 0.1179 -0.1066 -0.1207 -0.1559 97 N3 1s -0.0242 0.0247 0.0484 -0.0039 -0.0164 0.0353 -0.0065 0.0318 0.0250 0.0954 98 N3 2px -0.0218 0.0417 0.0784 0.0050 -0.0376 0.0781 -0.0078 0.0587 0.0602 0.1906 99 N3 2px -0.0139 -0.0147 0.0507 -0.0793 -0.1643 -0.0827 0.0202 -0.1217 -0.1294 -0.3049 100 N3 2pz 0.0943 -0.0960 -0.2022 0.0527 0.1604 -0.1233 0.0062 -0.0941 -0.0565 -0.3502 101 N3 2pz 0.0653 0.0066 -0.0633 0.0990 0.3477 0.1354 -0.0033 0.2508 0.2702 0.6426 102 N45 1s -0.1202 0.0066 -0.0541 0.0407 -0.0183 -0.0148 -0.0022 0.0432 -0.0183 0.0174 103 N45 2px 0.2130 -0.0021 0.0958 -0.0991 0.0356 0.0792 0.0166 -0.0789 0.0571 -0.0335 104 N45 2px 0.0570 -0.1362 0.0380 -0.0011 0.1395 0.0611 -0.0084 -0.0305 -0.0780 0.0734 105 N45 2py 0.3657 -0.0319 0.1666 -0.1483 0.0875 0.0777 0.0339 -0.1644 0.0212 -0.0257 106 N45 2py 0.1393 0.0038 0.1126 -0.0919 -0.0092 0.1713 -0.0018 -0.0156 -0.0450 0.0290 107 N45 2pz -0.3230 0.0247 -0.1728 0.1261 -0.0580 -0.0844 -0.0303 0.1247 -0.0443 0.0318 108 N45 2pz -0.0541 0.0613 0.0482 0.1000 -0.1292 -0.1217 0.1405 0.1090 0.0701 -0.0477 109 N6 1s -0.0573 0.0302 -0.0282 -0.0337 0.0182 0.0122 0.0160 -0.0373 0.0171 -0.0060 110 N6 2px -0.2029 0.0990 -0.1024 -0.1541 0.0922 0.0942 0.0586 -0.1675 0.0415 -0.0018 111 N6 2px -0.1013 -0.0268 -0.0752 -0.0981 0.0369 0.1949 0.0315 -0.0309 -0.0975 -0.0195 112 N6 2pz -0.1573 0.0763 -0.0921 -0.1058 0.0567 0.0766 0.0380 -0.1188 0.0473 -0.0159 113 N6 2pz -0.0443 -0.0161 -0.0095 -0.0584 0.1012 0.1141 0.0853 -0.0375 -0.0691 0.0740 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0038 0.0037 0.0034 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0600 0.0927 -0.0651 0.0397 0.0042 -0.0019 -0.0224 -0.0131 0.0072 0.1192 2 FE1 1s 0.2337 0.3636 -0.2454 0.1176 0.0126 -0.0075 -0.0899 -0.0580 0.0336 0.4705 3 FE1 1s -0.1554 -0.2511 0.1300 0.0706 0.0062 0.0035 0.0755 0.0669 -0.0449 -0.2838 4 FE1 1s -0.5454 -0.7382 0.9535 -1.1984 -0.0894 0.0782 -0.3609 -0.4506 0.3796 -0.4594 5 FE1 1s 0.9018 1.4829 -0.0214 0.9196 -0.3068 -0.5743 1.7236 -0.4505 0.3288 1.2338 6 FE1 1s 0.0374 0.0778 0.0456 -0.0713 -0.0258 -0.0259 0.0872 0.0122 -0.0026 0.0856 7 FE1 2px 0.0214 -0.0134 0.0001 0.0004 0.0150 0.0032 0.0020 0.0194 0.0237 -0.0013 8 FE1 2px 0.2121 -0.1341 0.0009 0.0047 0.1472 0.0415 0.0208 0.2130 0.2609 -0.0159 9 FE1 2px -0.2444 0.1514 -0.0009 -0.0088 -0.1852 -0.0343 -0.0250 -0.2617 -0.3180 0.0175 10 FE1 2px 0.4978 -0.3878 0.0686 -0.0006 -0.2162 0.1000 -0.0033 0.2912 0.3500 0.0166 11 FE1 2px -0.0798 0.1164 -0.0446 0.0382 0.0551 0.0049 0.0138 -0.0015 0.0021 0.0002 12 FE1 2pz 0.0109 0.0240 0.0420 0.0329 0.0040 0.0012 -0.0195 -0.0084 0.0063 -0.0317 13 FE1 2pz 0.1198 0.2573 0.4276 0.3422 0.0415 0.0111 -0.2004 -0.0867 0.0646 -0.3304 14 FE1 2pz -0.0876 -0.2196 -0.4572 -0.4147 -0.0531 -0.0179 0.2728 0.1189 -0.0903 0.4169 15 FE1 2pz -0.4833 -0.5721 -0.1824 -0.4109 -0.0092 0.0623 -0.5534 -0.1346 0.1465 -0.2313 16 FE1 2pz -0.1969 -0.3405 -0.0351 0.1784 0.1034 0.1254 -0.4556 0.1111 -0.1017 -0.3211 17 FE1 3d0 -0.1187 -0.1436 -0.1158 0.0391 0.0054 -0.0001 0.0313 0.0261 -0.0250 -0.0129 18 FE1 3d0 0.3525 0.4318 0.4021 -0.1297 -0.0241 -0.0063 -0.0320 -0.0434 0.0433 0.0308 19 FE1 3d0 0.1604 -0.0306 -0.0050 0.2840 0.0709 0.0699 0.2090 0.3200 -0.2293 0.0214 20 FE1 3d1+ 0.0708 -0.0791 -0.0001 0.0025 -0.0432 0.0152 -0.0022 -0.0498 -0.0684 -0.0012 21 FE1 3d1+ -0.1467 0.1151 0.0133 -0.0492 0.1737 -0.0767 -0.0035 0.1029 0.1492 -0.0044 22 FE1 3d1+ -0.2738 0.1419 -0.0055 -0.0708 0.0091 0.1164 0.0018 -0.2675 -0.2636 -0.0294 23 FE1 3d2+ 0.0124 0.0110 -0.0059 0.0013 -0.0298 -0.0204 -0.0090 -0.0985 -0.1280 -0.0003 24 FE1 3d2+ -0.0329 0.0064 0.0027 0.0263 0.0245 0.0726 0.0264 0.2482 0.3139 0.0048 25 FE1 3d2+ -0.0416 0.0235 -0.0095 -0.1074 -0.0214 0.0240 -0.0131 -0.2229 -0.2139 -0.0208 26 FE1 4f0 0.0364 0.0573 0.0919 -0.0933 -0.0157 -0.0091 0.1527 0.2532 -0.1952 0.7562 27 FE1 4f1+ -0.0454 0.0256 0.0011 0.0094 0.0588 -0.0379 -0.0051 0.0225 0.0578 -0.0560 28 FE1 4f2+ 0.0249 -0.0099 -0.0016 0.0079 -0.0251 0.0327 0.0047 0.0357 0.0461 0.0045 29 FE1 4f3+ -0.0015 0.0062 0.0444 -0.0006 0.0017 0.0017 -0.0206 0.0078 -0.0024 0.1253 30 FE2 1s 0.0366 0.0422 -0.0656 -0.0264 0.0059 0.0155 -0.1162 0.0500 -0.0371 -0.0305 31 FE2 1s 0.1326 0.1522 -0.2627 -0.0976 0.0217 0.0588 -0.4569 0.1815 -0.1342 -0.1328 32 FE2 1s -0.0521 -0.0577 0.1977 0.0396 -0.0087 -0.0301 0.3014 -0.0431 0.0294 0.1354 33 FE2 1s -0.5548 -0.5936 0.6972 0.2769 -0.0946 -0.1744 0.4913 -1.2845 0.9786 0.0407 34 FE2 1s -0.4033 -0.8469 -0.7461 -0.5799 0.3739 0.6090 -1.8730 1.0912 -0.8381 -1.2682 35 FE2 1s -0.0518 -0.0957 -0.0482 0.0164 0.0227 0.0254 -0.0490 -0.0351 0.0207 -0.0711 36 FE2 2px 0.0203 -0.0118 0.0014 0.0004 -0.0112 -0.0169 -0.0017 -0.0081 -0.0102 -0.0015 37 FE2 2px 0.1979 -0.1151 0.0142 0.0048 -0.1186 -0.1697 -0.0169 -0.0875 -0.1106 -0.0162 38 FE2 2px -0.2136 0.1218 -0.0150 -0.0056 0.1386 0.2065 0.0210 0.1036 0.1320 0.0203 39 FE2 2px 0.0137 0.0635 -0.0083 0.0007 0.2729 0.4398 0.0763 -0.2656 -0.2736 -0.0048 40 FE2 2px 0.0120 -0.0144 -0.0053 0.0363 -0.2525 -0.2181 -0.0491 0.0732 0.0472 -0.0079 41 FE2 2pz 0.0139 0.0178 0.0025 -0.0124 -0.0037 -0.0050 0.0381 -0.0246 0.0186 -0.0069 42 FE2 2pz 0.1353 0.1750 0.0369 -0.1225 -0.0375 -0.0529 0.4034 -0.2635 0.1986 -0.0757 43 FE2 2pz -0.1306 -0.1667 0.0098 0.1373 0.0405 0.0577 -0.4546 0.3176 -0.2394 0.1055 44 FE2 2pz -0.3405 -0.3916 -0.3376 -0.0452 0.0710 0.1117 -0.6395 0.1040 -0.0804 -0.5815 45 FE2 2pz -0.1349 -0.2598 -0.2300 -0.2443 0.0550 0.1068 -0.2392 0.0139 -0.0054 -0.2386 46 FE2 3d0 0.1072 0.1729 0.3275 -0.0612 -0.0165 -0.0159 0.1828 0.1281 -0.0986 -0.1237 47 FE2 3d0 -0.2783 -0.4352 -0.7417 0.1645 0.0460 0.0423 -0.4337 -0.3222 0.2461 0.2517 48 FE2 3d0 -0.0918 0.0103 -0.1325 -0.0938 -0.1035 -0.0969 -0.0062 0.1322 -0.0807 -0.2389 49 FE2 3d1+ 0.0162 -0.0391 -0.0013 -0.0056 0.0577 0.0031 0.0028 -0.0498 -0.0599 -0.0052 50 FE2 3d1+ -0.0313 0.0903 -0.0007 0.0394 -0.3177 -0.0534 -0.0231 0.1290 0.1365 0.0114 51 FE2 3d1+ 0.0410 0.0153 -0.0164 -0.0372 0.1591 0.0406 0.0250 -0.2590 -0.2455 -0.0155 52 FE2 3d2+ -0.0055 0.0454 0.0012 -0.0088 0.0420 0.0322 0.0037 0.0808 0.1033 0.0072 53 FE2 3d2+ 0.0134 -0.0960 -0.0058 0.0339 -0.2054 -0.1079 -0.0183 -0.1804 -0.2365 -0.0170 54 FE2 3d2+ 0.0484 -0.0022 0.0109 0.0256 0.0087 0.0574 -0.0120 0.1898 0.1561 0.0038 55 FE2 4f0 0.0205 0.0258 0.0391 -0.0117 -0.0027 -0.0023 0.0373 0.0199 -0.0167 -0.0277 56 FE2 4f1+ -0.0183 0.0029 0.0005 -0.0041 0.0275 -0.0181 -0.0007 0.0021 0.0012 -0.0021 57 FE2 4f2+ -0.0199 0.0101 0.0002 -0.0069 0.0398 -0.0082 -0.0001 0.0244 0.0307 0.0029 58 FE2 4f3+ -0.0101 -0.0134 0.0044 0.0105 0.0028 0.0027 -0.0344 -0.0267 0.0207 0.0260 59 H1 1s -0.2233 -0.0319 0.0312 -0.0045 0.0469 -0.0134 0.1203 0.0706 -0.0307 -0.0192 60 H1 1s -0.0607 0.1193 -0.0747 -0.0528 0.0163 -0.0392 -0.0227 0.0368 -0.0109 0.0676 61 H23 1s -0.0054 -0.2446 0.0613 0.0311 -0.0523 -0.0088 0.2272 0.1060 -0.1139 -0.0383 62 H23 1s 0.2193 0.0859 -0.1302 -0.0641 -0.0259 0.0419 -0.0010 0.0584 -0.0507 0.1819 63 O1 1s 0.4484 0.0186 -0.0470 -0.1939 0.4114 -0.2135 -0.1346 -0.1137 0.0527 0.2466 64 O1 1s 0.2788 0.0767 0.0315 -0.1520 0.5024 -0.2918 -0.2011 -0.1253 0.0064 0.3482 65 O1 2px -0.0817 0.0030 -0.0046 -0.0267 0.1109 -0.0717 0.0296 0.0457 -0.0167 0.0536 66 O1 2px 0.3160 -0.0583 -0.0315 0.0629 -0.3366 0.1648 -0.1038 -0.1396 0.0889 -0.1542 67 O1 2px -0.0040 -0.2189 0.2514 0.1214 0.0615 0.0807 -0.0549 -0.0891 0.0104 -0.0571 68 O1 2pz -0.0917 -0.0615 -0.1224 0.0006 0.0413 0.0040 -0.0565 0.0113 0.0623 -0.0330 69 O1 2pz 0.1054 0.1482 0.1923 0.0331 -0.0754 -0.0280 0.1077 -0.1071 -0.1731 0.0754 70 O1 2pz 0.0171 -0.1031 0.0392 0.0084 0.1218 0.1339 -0.2341 0.3399 -0.0619 -0.1558 71 O1 3d0 0.0822 -0.0512 0.2466 0.1525 -0.3330 0.5074 -0.3035 -0.2052 0.0668 0.1667 72 O1 3d1+ -0.0418 0.0942 -0.0106 0.0332 0.1064 0.0548 0.0297 -0.0929 -0.0260 -0.1473 73 O1 3d2+ -0.5145 -0.0787 0.1950 0.1352 -0.1430 0.2497 0.0902 0.1109 -0.0542 0.0243 74 O23 1s 0.0294 0.6550 -0.1605 -0.1779 -0.4391 0.2220 -0.2428 -0.1475 0.1832 0.5027 75 O23 1s 0.1621 0.5270 0.0022 -0.0371 -0.5022 0.3222 -0.3467 -0.0774 0.2007 0.7084 76 O23 2px -0.0022 0.0320 0.0170 -0.0329 0.1252 -0.1022 -0.0334 -0.0363 0.0352 -0.0504 77 O23 2px -0.0273 -0.0774 0.0093 0.0776 -0.2777 0.1916 0.1095 0.1433 -0.1083 0.1548 78 O23 2px 0.1232 0.0691 -0.1843 -0.1855 0.1939 0.0511 0.0959 -0.0300 -0.1329 0.0808 79 O23 2py -0.0785 0.0038 0.0184 -0.0078 0.0556 -0.0201 -0.0562 -0.0567 0.0616 -0.1076 80 O23 2py 0.2701 -0.1365 0.0361 0.0976 -0.2184 0.0652 0.2007 0.2356 -0.2049 0.3194 81 O23 2py 0.2686 0.2097 -0.3837 -0.1724 -0.0624 0.0448 0.1544 0.0908 -0.0540 0.1376 82 O23 2pz -0.0968 -0.2348 -0.2540 0.0136 -0.0310 0.0174 -0.1271 -0.0763 -0.0120 -0.0790 83 O23 2pz 0.2210 0.3394 0.4106 0.0591 0.0653 -0.0140 0.2553 0.1615 0.1354 0.1872 84 O23 2pz -0.0527 -0.2147 0.0662 -0.2268 0.1620 0.2651 -0.4869 0.2764 -0.4206 -0.3536 85 O23 3d2- 0.0886 -0.5206 0.3383 0.2605 -0.0187 -0.0158 0.1182 0.2086 -0.0724 0.0204 86 O23 3d1- -0.0661 0.0029 -0.0092 -0.0264 -0.0076 -0.0200 -0.0444 -0.3183 -0.5608 0.2599 87 O23 3d0 -0.1419 0.0187 0.5001 0.1819 0.3951 -0.4299 -0.6873 -0.2426 0.2949 0.3224 88 O23 3d1+ -0.0575 -0.0037 -0.0284 0.0043 0.2076 0.1681 0.0294 0.6172 0.7554 0.1572 89 O23 3d2+ 0.1868 0.2942 -0.2136 -0.0818 -0.4089 0.4567 -0.0219 0.0037 0.2494 -0.0487 90 N12 1s 0.0393 -0.0845 0.0649 -0.1863 -0.0240 0.0096 -0.0235 -0.0095 0.0130 -0.0040 91 N12 2px -0.0776 0.1297 -0.1105 0.2715 0.0451 -0.0239 0.0357 0.0291 0.0063 -0.0150 92 N12 2px 0.0410 -0.3698 0.1831 -0.5463 -0.0443 0.0021 -0.1347 0.0624 0.1524 -0.0731 93 N12 2py -0.1252 0.2132 -0.1898 0.4631 0.0665 -0.0433 0.0573 0.0034 -0.0495 -0.0251 94 N12 2py -0.0001 -0.5935 0.3070 -0.9983 -0.1250 0.1590 -0.2238 -0.1169 0.0383 -0.1400 95 N12 2pz -0.0942 0.2124 -0.1275 0.3944 0.0626 -0.0334 0.0368 0.0113 -0.0141 -0.0185 96 N12 2pz 0.0731 -0.4106 0.2679 -1.0107 -0.1132 0.0356 -0.2777 -0.0773 0.2469 -0.1114 97 N3 1s -0.0800 0.0733 0.0127 -0.0705 0.0021 -0.0037 -0.0061 -0.0053 0.0027 -0.0007 98 N3 2px -0.1368 0.1403 0.0331 -0.1205 0.0047 -0.0144 -0.0177 -0.0157 0.0016 0.0018 99 N3 2px 0.3114 -0.1048 -0.0316 0.2422 -0.0267 0.0235 0.0636 -0.0082 -0.0229 0.0614 100 N3 2pz 0.2824 -0.2750 -0.0464 0.2312 -0.0214 0.0340 0.0212 0.0115 -0.0037 -0.0206 101 N3 2pz -0.5655 0.3722 0.0542 -0.6058 -0.0029 -0.0303 -0.1445 -0.1955 -0.0266 -0.0701 102 N45 1s -0.0105 -0.0250 0.0043 0.0071 0.1016 0.0701 0.1166 -0.1499 0.0742 0.0397 103 N45 2px 0.0206 0.0397 0.0045 -0.0100 -0.1462 -0.1155 -0.1485 0.1944 -0.1141 -0.0638 104 N45 2px -0.0433 -0.0307 0.0746 -0.0012 0.3394 0.1591 0.4078 -0.5286 0.1322 0.1314 105 N45 2py 0.0341 0.0812 0.0063 -0.0216 -0.2334 -0.1784 -0.2615 0.3703 -0.1652 -0.1081 106 N45 2py -0.0371 -0.0686 0.1353 0.0392 0.4037 0.3519 0.6597 -0.6435 0.4322 0.2309 107 N45 2pz -0.0113 -0.0347 0.0438 0.0123 0.1799 0.1354 0.2564 -0.2725 0.1378 0.0609 108 N45 2pz 0.0021 0.0590 -0.0901 -0.0509 -0.4648 -0.3115 -0.6053 0.8520 -0.3549 -0.3384 109 N6 1s -0.0175 -0.0121 0.0005 0.0189 -0.1158 -0.0985 0.0313 -0.0343 0.0652 0.0165 110 N6 2px -0.0547 -0.0399 -0.0101 0.0523 -0.3164 -0.2908 0.0734 -0.0909 0.1864 0.0533 111 N6 2px 0.0714 0.0416 -0.0637 -0.1036 0.6992 0.6519 -0.2394 0.2197 -0.3673 -0.1159 112 N6 2pz -0.0308 -0.0196 0.0176 0.0361 -0.2232 -0.2066 0.0809 -0.0684 0.1230 0.0251 113 N6 2pz 0.0265 0.0393 -0.0447 -0.1028 0.4915 0.4161 -0.1697 0.1401 -0.3882 -0.1577 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0077 0.0184 -0.1179 0.0037 0.0018 -0.0952 0.3662 0.0097 0.0460 -0.2016 2 FE1 1s -0.0318 0.0768 -0.5076 0.0170 0.0083 -0.3995 1.5847 0.0428 0.2040 -0.8913 3 FE1 1s 0.0256 -0.0597 0.4753 -0.0188 -0.0089 0.3068 -1.4167 -0.0408 -0.2006 0.8661 4 FE1 1s -0.0060 -0.0340 -0.4065 0.0177 -0.0108 0.3143 0.0077 0.0181 0.0847 -0.2979 5 FE1 1s 0.0450 -0.0511 -1.1750 0.1403 0.0667 -0.5257 -1.0308 -0.0247 -0.1867 1.0285 6 FE1 1s -0.0038 0.0097 -0.0979 -0.0034 -0.0056 -0.0174 -0.0832 -0.0017 -0.0145 0.0692 7 FE1 2px -0.0159 0.0516 0.0060 -0.0427 -0.0307 -0.0034 -0.0006 0.0002 -0.0038 -0.0005 8 FE1 2px -0.1745 0.5849 0.0701 -0.5165 -0.3692 -0.0417 -0.0060 0.0099 -0.0479 -0.0069 9 FE1 2px 0.2245 -0.7262 -0.0901 0.6594 0.4963 0.0556 0.0076 -0.0028 0.0652 0.0084 10 FE1 2px -0.1372 0.0577 0.0468 -0.5424 -0.3174 -0.0220 0.0270 -0.2921 -0.1203 -0.0239 11 FE1 2px -0.1088 0.0106 0.0004 -0.0605 0.0198 -0.0032 -0.0088 -0.0503 0.0094 0.0000 12 FE1 2pz 0.0004 0.0001 0.0032 -0.0044 -0.0051 0.0587 0.0169 0.0012 0.0030 -0.0141 13 FE1 2pz 0.0042 -0.0008 0.0514 -0.0524 -0.0620 0.7179 0.1932 0.0154 0.0390 -0.1787 14 FE1 2pz -0.0043 -0.0037 -0.0646 0.0705 0.0830 -0.9642 -0.3002 -0.0219 -0.0546 0.2536 15 FE1 2pz -0.0374 0.0691 0.3641 -0.0758 -0.0699 0.9288 1.1872 0.0406 0.1283 -0.6492 16 FE1 2pz 0.0067 -0.0158 0.3225 -0.0097 0.0030 -0.0004 0.2426 0.0045 0.0460 -0.2340 17 FE1 3d0 0.0011 0.0040 0.0180 -0.0064 -0.0054 0.0597 0.0180 0.0006 0.0055 -0.0293 18 FE1 3d0 0.0003 -0.0169 -0.1175 0.0248 0.0187 -0.1820 -0.0829 -0.0032 -0.0250 0.1320 19 FE1 3d0 0.0015 0.0448 -0.0399 -0.0665 -0.0336 -0.2016 -0.3636 -0.0116 -0.0267 0.0725 20 FE1 3d1+ 0.0848 -0.0317 -0.0040 0.0302 0.0260 0.0134 0.0088 -0.0122 -0.0093 -0.0062 21 FE1 3d1+ -0.1973 0.2067 0.0196 -0.0980 -0.1240 -0.0328 -0.0188 0.0703 0.0362 0.0133 22 FE1 3d1+ 0.1272 0.1520 -0.0063 0.0651 0.0704 0.0934 0.0727 0.0965 0.0071 -0.0592 23 FE1 3d2+ 0.1443 0.0925 0.0065 -0.0544 -0.0082 -0.0012 0.0028 -0.0026 0.0030 -0.0030 24 FE1 3d2+ -0.3652 -0.3193 -0.0226 0.1562 0.0573 0.0005 -0.0128 -0.0201 -0.0178 0.0121 25 FE1 3d2+ 0.1644 0.1043 0.0045 0.0326 -0.0097 0.0442 0.0395 -0.1059 0.0080 -0.0516 26 FE1 4f0 -0.0268 0.0312 0.2386 0.0179 0.0183 0.3778 -0.1245 0.0015 0.0264 -0.1099 27 FE1 4f1+ -0.0872 0.6587 -0.0369 0.4020 0.5800 0.0449 -0.0212 -0.1095 -0.0315 -0.0079 28 FE1 4f2+ -0.0960 -0.2776 -0.0200 0.1537 0.0694 0.0348 0.0282 -0.3191 -0.0895 -0.0292 29 FE1 4f3+ -0.0090 0.0228 -0.1140 0.0013 0.0037 -0.1957 0.3392 -0.0083 -0.0774 0.2981 30 FE2 1s -0.0021 -0.0096 0.2573 0.0175 0.0240 -0.1224 -0.0380 -0.0025 0.0080 -0.0510 31 FE2 1s -0.0080 -0.0394 1.0693 0.0716 0.0992 -0.5137 -0.1665 -0.0104 0.0360 -0.2273 32 FE2 1s 0.0033 0.0308 -0.8494 -0.0509 -0.0754 0.4089 0.1651 0.0083 -0.0376 0.2323 33 FE2 1s 0.0289 -0.0030 -0.4196 -0.0475 -0.0544 0.4707 -0.0447 0.0016 0.0119 -0.0678 34 FE2 1s -0.0500 0.0398 1.4427 -0.1101 -0.0241 0.1282 1.0109 0.0182 0.1910 -1.0441 35 FE2 1s 0.0018 -0.0042 0.0905 -0.0016 -0.0017 0.0905 0.1078 0.0037 0.0145 -0.0750 36 FE2 2px -0.0178 0.0227 0.0021 0.0510 -0.0514 -0.0010 -0.0006 0.0355 0.0060 0.0025 37 FE2 2px -0.1947 0.2524 0.0242 0.5937 -0.6048 -0.0118 -0.0068 0.4186 0.0701 0.0298 38 FE2 2px 0.2412 -0.3120 -0.0297 -0.7265 0.7391 0.0147 0.0092 -0.5561 -0.0920 -0.0389 39 FE2 2px -0.1736 0.0459 -0.0109 0.4101 -0.1541 0.0116 -0.0092 0.6388 0.0779 0.0354 40 FE2 2px -0.0586 -0.0018 -0.0002 0.0717 0.0061 0.0030 0.0009 0.0112 -0.0015 0.0003 41 FE2 2pz 0.0010 -0.0016 0.0529 0.0032 0.0047 -0.0350 0.0209 0.0000 0.0042 -0.0194 42 FE2 2pz 0.0114 -0.0187 0.6116 0.0373 0.0555 -0.4076 0.2450 -0.0004 0.0485 -0.2246 43 FE2 2pz -0.0138 0.0210 -0.7442 -0.0420 -0.0661 0.5083 -0.3268 -0.0004 -0.0677 0.3151 44 FE2 2pz -0.0052 0.0026 0.4404 -0.0279 -0.0173 0.0437 0.7344 0.0257 0.1363 -0.6481 45 FE2 2pz -0.0101 0.0199 0.3319 -0.0427 -0.0215 0.2605 0.3354 0.0080 0.0492 -0.2865 46 FE2 3d0 0.0045 -0.0046 -0.0500 0.0017 0.0027 -0.0334 0.0281 -0.0017 -0.0091 0.0411 47 FE2 3d0 -0.0107 0.0136 0.1288 -0.0104 -0.0146 0.1454 -0.0343 0.0068 0.0285 -0.1333 48 FE2 3d0 0.0166 -0.0076 -0.0384 -0.0156 -0.0001 0.1907 0.2779 -0.0002 0.0355 -0.1564 49 FE2 3d1+ -0.1260 0.0380 0.0023 0.0601 -0.0655 0.0011 -0.0006 0.0035 -0.0132 -0.0029 50 FE2 3d1+ 0.2954 -0.1541 -0.0097 -0.1971 0.2560 -0.0034 0.0008 -0.0199 0.0247 0.0067 51 FE2 3d1+ -0.2294 0.0215 -0.0078 0.0441 0.1055 0.0510 0.0272 0.1289 -0.0131 -0.0322 52 FE2 3d2+ 0.2279 0.0191 -0.0003 0.0851 -0.0644 -0.0020 -0.0015 0.0428 0.0371 0.0108 53 FE2 3d2+ -0.5347 -0.0874 -0.0017 -0.2402 0.2165 0.0092 0.0067 -0.1197 -0.1011 -0.0313 54 FE2 3d2+ 0.2738 0.0609 0.0006 0.1256 -0.0662 -0.0491 -0.0356 0.1441 0.0813 0.0506 55 FE2 4f0 -0.0006 -0.0025 -0.2624 -0.0024 -0.0058 -0.2363 -0.4814 -0.0033 0.0379 -0.1051 56 FE2 4f1+ -0.0346 0.0739 0.0115 0.0752 -0.2244 -0.0083 0.0077 -0.6135 0.7109 0.1397 57 FE2 4f2+ 0.1080 0.0726 0.0080 0.1778 -0.3215 -0.0098 -0.0053 -0.5587 -0.6463 -0.1540 58 FE2 4f3+ -0.0002 -0.0043 0.1889 0.0096 0.0151 0.1079 0.1748 -0.0175 -0.1612 0.7842 59 H1 1s -0.0820 0.0283 0.0221 -0.0142 -0.0670 -0.0218 0.0250 0.0232 -0.0041 0.0044 60 H1 1s -0.0504 0.0982 0.0245 0.0780 0.0496 0.1185 0.0620 -0.0847 0.0436 0.0097 61 H23 1s 0.0828 -0.0282 0.0232 0.0232 0.0753 -0.0224 0.0569 -0.0234 0.0011 0.0071 62 H23 1s 0.0329 -0.0641 0.0733 -0.0942 -0.0620 0.1500 0.0677 0.0875 -0.0609 0.0422 63 O1 1s 0.1966 0.3538 0.1581 0.0474 -0.2608 -0.2351 0.0721 0.0990 0.0182 0.0320 64 O1 1s 0.3280 0.4765 0.1959 0.0488 -0.2976 -0.2192 0.1186 0.1031 0.0046 0.0994 65 O1 2px -0.0238 0.0996 0.0773 0.0282 -0.0885 -0.0787 0.0614 0.0249 0.0088 -0.0031 66 O1 2px 0.0786 -0.3631 -0.1820 -0.0833 0.2631 0.0942 -0.1847 -0.0514 -0.0310 -0.0503 67 O1 2px 0.1335 -0.1213 -0.0867 -0.0575 0.0651 -0.0484 -0.0878 -0.0169 -0.0472 0.0355 68 O1 2pz 0.0158 -0.0383 0.1148 0.0576 -0.0558 0.0544 0.0036 -0.0300 0.0153 -0.0407 69 O1 2pz -0.0215 0.1240 -0.1908 -0.1302 0.1440 -0.1148 -0.0014 0.1474 -0.0040 0.0709 70 O1 2pz 0.0229 -0.0387 0.1832 0.2020 -0.0585 -0.1299 -0.0825 0.1402 0.0307 -0.0051 71 O1 3d0 0.3233 0.1383 0.0520 0.0729 -0.0037 -0.1248 -0.0698 -0.0293 0.0448 -0.0136 72 O1 3d1+ -0.0160 -0.2191 0.2956 0.4621 -0.1027 0.1099 -0.1168 0.0893 0.0362 -0.0076 73 O1 3d2+ -0.0618 0.1618 0.1339 -0.0095 -0.2016 -0.1824 0.0818 0.1053 0.0047 -0.0542 74 O23 1s -0.2234 -0.3046 0.2338 -0.0303 0.3135 -0.4359 0.1475 -0.1124 -0.0456 0.0517 75 O23 1s -0.3670 -0.3929 0.2954 -0.0511 0.3400 -0.4033 0.2382 -0.1211 -0.0860 0.1963 76 O23 2px 0.1352 0.0926 -0.0573 -0.0197 -0.1290 0.0656 -0.0661 0.0701 0.0129 0.0138 77 O23 2px -0.2629 -0.2543 0.1251 0.0583 0.3189 -0.0572 0.1985 -0.1564 -0.0409 0.0252 78 O23 2px 0.4858 0.0394 0.0810 0.0694 0.0303 0.0358 0.0799 -0.0097 0.0103 -0.0337 79 O23 2py -0.0972 0.0529 -0.1167 0.0170 -0.0642 0.1422 -0.0960 -0.0092 0.0035 -0.0015 80 O23 2py 0.2127 -0.2268 0.2623 -0.0827 0.1823 -0.1752 0.2940 0.0264 -0.0632 0.1057 81 O23 2py -0.1609 -0.1353 0.1298 -0.0748 0.0757 0.0857 0.1517 0.0003 -0.0377 -0.0609 82 O23 2pz -0.0109 0.0171 0.2308 -0.0470 0.0724 0.1218 0.0147 0.0306 0.0160 -0.0944 83 O23 2pz 0.0107 -0.0700 -0.3841 0.0944 -0.1851 -0.2570 -0.0163 -0.1475 -0.0553 0.1588 84 O23 2pz -0.0639 0.0795 0.3874 -0.2762 0.0386 -0.0893 -0.0016 -0.1511 -0.0101 -0.1857 85 O23 3d2- -0.4356 -0.1898 0.1679 0.0879 0.2524 -0.2531 0.1662 -0.1304 -0.0057 -0.1228 86 O23 3d1- -0.1202 -0.0444 -0.5645 0.2374 -0.1329 -0.1491 0.2140 -0.0097 -0.0256 0.0348 87 O23 3d0 -0.3411 -0.1461 0.0978 -0.0464 0.0373 -0.2638 -0.1465 0.0245 -0.0303 -0.0449 88 O23 3d1+ 0.1395 -0.2488 -0.3458 0.4616 -0.0367 -0.0628 0.1297 0.2054 0.0951 0.0361 89 O23 3d2+ -0.8683 0.0255 -0.1043 0.0073 -0.0936 0.1432 -0.1122 -0.0230 -0.0812 0.0521 90 N12 1s 0.0002 -0.0233 -0.0078 0.0234 0.0164 -0.0137 -0.0155 -0.0037 0.0010 0.0063 91 N12 2px -0.0318 0.0525 0.0141 -0.0557 -0.0466 0.0340 0.0411 0.0009 0.0014 -0.0329 92 N12 2px -0.0867 -0.0566 -0.0077 -0.0339 0.0215 0.0930 0.0928 -0.0005 0.0202 -0.0869 93 N12 2py 0.0259 0.0878 0.0216 -0.0825 -0.0559 0.0636 0.0741 0.0090 0.0097 -0.0571 94 N12 2py 0.0456 0.0458 -0.0034 -0.0312 -0.0477 0.2172 0.2068 -0.0126 0.0286 -0.2006 95 N12 2pz -0.0081 0.0726 0.0066 -0.0630 -0.0488 0.0760 0.0918 0.0089 0.0107 -0.0568 96 N12 2pz -0.0449 -0.0240 0.0122 -0.0017 -0.0099 0.1700 0.2316 -0.0113 0.0265 -0.1185 97 N3 1s -0.0056 0.0204 -0.0002 -0.0154 -0.0097 -0.0140 -0.0140 0.0028 -0.0027 0.0062 98 N3 2px 0.0001 0.0347 -0.0026 -0.0385 -0.0258 -0.0129 -0.0112 -0.0019 -0.0070 0.0092 99 N3 2px 0.0369 -0.0116 -0.0010 -0.0291 -0.0198 -0.0643 -0.0502 -0.0282 -0.0271 0.0677 100 N3 2pz 0.0173 -0.1143 -0.0099 0.0951 0.0644 0.0738 0.0720 -0.0032 0.0159 -0.0491 101 N3 2pz -0.0119 0.0323 -0.0014 0.0338 0.0220 0.0790 0.0948 0.0222 0.0212 -0.0596 102 N45 1s -0.0059 -0.0052 -0.0128 -0.0168 0.0159 0.0189 -0.0043 -0.0047 0.0005 -0.0068 103 N45 2px -0.0321 0.0192 0.0079 0.0500 -0.0476 -0.0278 -0.0030 0.0369 0.0027 0.0124 104 N45 2px -0.1549 -0.0287 -0.1174 -0.0187 0.0383 0.1250 -0.0685 -0.0209 -0.0177 0.0268 105 N45 2py 0.0534 0.0270 0.0135 0.0733 -0.0635 -0.0469 -0.0034 0.0336 0.0040 0.0197 106 N45 2py 0.0892 0.0176 -0.1923 0.0364 -0.0701 0.1613 -0.1498 0.0901 0.0002 0.0851 107 N45 2pz -0.0034 -0.0252 -0.0158 -0.0545 0.0537 0.0145 0.0172 -0.0214 -0.0014 -0.0200 108 N45 2pz 0.0846 -0.0167 0.1164 -0.0238 0.0164 -0.1191 0.1488 -0.0595 0.0067 -0.0828 109 N6 1s 0.0102 0.0068 -0.0028 0.0112 -0.0177 0.0075 -0.0011 0.0042 0.0012 -0.0029 110 N6 2px 0.0408 0.0379 0.0010 0.0747 -0.0823 0.0230 0.0028 0.0452 0.0104 -0.0062 111 N6 2px -0.0347 -0.0067 0.0985 0.0558 -0.0245 -0.1051 0.0702 0.0843 0.0183 -0.0271 112 N6 2pz 0.0126 0.0284 -0.0011 0.0467 -0.0562 0.0046 0.0083 0.0204 0.0068 -0.0074 113 N6 2pz -0.0950 0.0012 0.0483 0.0392 0.0020 -0.0343 0.0791 0.0616 0.0248 -0.0462 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.2733 -0.0456 0.0291 0.1111 0.0041 0.0042 0.0247 -0.0064 -0.1299 -0.0629 2 FE1 1s 1.2165 -0.2018 0.1295 0.5032 0.0308 0.0259 0.1521 -0.0333 -0.7142 -0.3406 3 FE1 1s -1.2115 0.1943 -0.1271 -0.5164 -0.0885 -0.0565 -0.3446 0.0413 1.0566 0.4593 4 FE1 1s 0.7498 -0.1429 0.1827 0.5623 0.2736 0.1670 1.6048 -0.2313 -1.5692 -0.8354 5 FE1 1s 0.0858 0.4989 -0.7135 2.2709 1.1920 0.4762 2.3616 0.4842 -2.3097 -0.5094 6 FE1 1s 0.0213 0.0124 -0.0461 0.1851 -0.0472 -0.0227 0.0480 0.0035 -0.0279 -0.1071 7 FE1 2px -0.0023 -0.0217 -0.0107 0.0007 -0.0064 0.0064 0.0023 0.0064 -0.0019 0.0032 8 FE1 2px -0.0267 -0.2643 -0.1302 0.0094 -0.0793 0.0812 0.0551 0.1073 -0.0587 0.0897 9 FE1 2px 0.0397 0.3710 0.1836 -0.0123 0.1909 -0.1467 -0.1142 -0.1935 0.1268 -0.1717 10 FE1 2px -0.0808 -0.5063 -0.2470 -0.0030 -1.4112 0.3011 0.5863 -0.1085 -0.8465 0.7074 11 FE1 2px 0.0085 0.0119 0.0029 -0.0009 0.1052 0.1412 0.0596 0.1351 -0.1025 0.1868 12 FE1 2pz 0.0008 -0.0099 0.0236 -0.0053 -0.0001 -0.0001 0.0007 -0.0007 0.0054 0.0019 13 FE1 2pz 0.0140 -0.1235 0.2930 -0.0689 -0.0003 -0.0014 0.0014 -0.0180 0.0946 0.0215 14 FE1 2pz -0.0112 0.1784 -0.4215 0.1173 0.0164 0.0098 0.0315 0.0332 -0.2523 -0.0674 15 FE1 2pz -0.1313 -0.3513 0.7497 -0.7628 -0.4080 -0.2135 -1.5982 -0.0354 2.0687 0.8717 16 FE1 2pz -0.0608 -0.0838 0.1529 -0.7141 -0.0766 -0.0297 -0.3491 -0.1015 0.4871 0.3391 17 FE1 3d0 -0.0022 -0.0288 0.0508 -0.0376 -0.0512 -0.0222 -0.1039 -0.0030 0.0881 0.0128 18 FE1 3d0 0.0282 0.1017 -0.1763 0.1998 0.1974 0.0901 0.4867 0.0095 -0.4309 -0.1256 19 FE1 3d0 -0.0203 0.0321 -0.2335 -0.0366 -0.4336 -0.1610 -0.5355 0.0014 0.1576 -0.1412 20 FE1 3d1+ -0.0066 -0.0289 -0.0045 -0.0021 -0.1831 -0.0329 0.0462 -0.0181 -0.0513 0.0501 21 FE1 3d1+ 0.0266 0.0828 0.0201 0.0090 0.7863 0.1743 -0.2290 0.2285 0.2744 -0.1942 22 FE1 3d1+ 0.0409 -0.0004 0.0786 0.0233 -0.2377 -0.2201 -0.0303 -0.0171 0.1261 0.1423 23 FE1 3d2+ -0.0004 -0.0473 -0.0186 0.0063 0.1566 0.0194 -0.0200 -0.0120 0.0022 0.0468 24 FE1 3d2+ -0.0084 0.1229 0.0422 -0.0233 -0.6563 -0.1178 0.1128 -0.0380 -0.0624 -0.1711 25 FE1 3d2+ 0.0469 -0.1066 -0.0001 0.0498 0.8083 0.8640 0.0661 0.0490 -0.3646 1.0593 26 FE1 4f0 0.0086 -0.0400 0.1017 -0.1149 0.0237 0.0093 0.0270 -0.0037 0.0061 0.0419 27 FE1 4f1+ -0.0170 -0.0585 -0.0345 -0.0052 -0.0629 -0.0246 0.0135 -0.0706 -0.0188 -0.0280 28 FE1 4f2+ -0.1124 -0.7639 -0.3478 0.0216 0.1393 -0.0139 -0.0289 0.0413 0.0534 -0.0461 29 FE1 4f3+ -0.5713 -0.1753 0.5795 -0.0417 0.0376 0.0150 0.0447 0.0033 -0.0861 -0.0137 30 FE2 1s 0.0154 -0.0495 0.1152 0.3940 -0.0312 -0.0154 -0.1641 0.0030 0.1302 0.1372 31 FE2 1s 0.0592 -0.2168 0.5052 1.7378 -0.1499 -0.0759 -0.8453 0.0134 0.7134 0.7458 32 FE2 1s -0.0232 0.2063 -0.4849 -1.6554 0.1749 0.0916 1.0327 -0.0044 -1.0669 -1.0537 33 FE2 1s -0.1499 -0.1364 0.4165 0.9388 -0.0670 -0.0596 -1.1359 -0.1019 2.1888 1.9128 34 FE2 1s -0.1822 -0.3863 0.4923 -2.8051 -1.0308 -0.4125 -1.9547 -0.3315 2.0903 0.5150 35 FE2 1s -0.0189 -0.0273 0.0748 -0.1162 0.0029 0.0048 -0.1413 -0.0140 0.0275 0.0362 36 FE2 2px -0.0016 -0.0098 -0.0047 0.0004 0.0110 -0.0153 -0.0014 0.0019 0.0023 -0.0026 37 FE2 2px -0.0201 -0.1211 -0.0585 0.0053 0.1486 -0.2587 -0.0180 0.0410 0.0285 -0.0336 38 FE2 2px 0.0253 0.1531 0.0736 -0.0076 -0.2474 0.4623 0.0367 -0.0340 -0.0602 0.0896 39 FE2 2px -0.0133 -0.0058 0.0011 0.0080 0.5186 -1.7298 -0.2141 -0.7362 0.3227 -0.7137 40 FE2 2px -0.0007 0.0305 0.0136 -0.0070 -0.0018 -0.0190 -0.0744 0.1231 0.0841 -0.0808 41 FE2 2pz 0.0036 -0.0026 0.0002 -0.0440 -0.0021 -0.0009 -0.0077 0.0001 0.0042 0.0042 42 FE2 2pz 0.0468 -0.0309 0.0031 -0.5445 -0.0231 -0.0107 -0.1457 0.0037 0.0697 0.0826 43 FE2 2pz -0.0503 0.0431 -0.0061 0.7758 0.0477 0.0231 0.2837 -0.0028 -0.2088 -0.2113 44 FE2 2pz -0.1886 -0.1673 0.2791 -1.8172 -0.2446 -0.1451 -1.0940 -0.1125 2.3867 1.6095 45 FE2 2pz -0.0690 -0.1237 0.2119 -0.4653 -0.3108 -0.1202 -0.6694 -0.0849 0.4786 0.0001 46 FE2 3d0 0.0146 0.0250 -0.0485 0.0820 0.0108 0.0068 0.0090 0.0101 -0.1314 -0.0716 47 FE2 3d0 -0.0601 -0.0891 0.1814 -0.2597 -0.0578 -0.0329 -0.0784 -0.0458 0.6254 0.3166 48 FE2 3d0 -0.0446 0.0372 -0.0539 -0.2787 0.0707 0.0116 -0.3474 0.1281 -0.4236 0.1552 49 FE2 3d1+ 0.0009 -0.0068 -0.0023 0.0022 -0.0384 0.2499 -0.0158 0.0413 0.0186 -0.0176 50 FE2 3d1+ -0.0022 0.0419 0.0164 -0.0100 0.1041 -0.9574 0.0591 -0.3012 -0.0803 0.0203 51 FE2 3d1+ 0.0350 0.0613 0.0739 0.0247 0.1568 0.3734 -0.2081 -0.3984 0.3613 -0.6870 52 FE2 3d2+ -0.0072 -0.0376 -0.0183 0.0016 -0.0477 0.1160 -0.0082 -0.0177 0.0041 0.0179 53 FE2 3d2+ 0.0208 0.1115 0.0574 -0.0049 0.1329 -0.4690 0.0362 -0.0137 -0.0246 -0.0904 54 FE2 3d2+ -0.0246 -0.0077 -0.0438 -0.0177 0.1551 0.2209 -0.1906 -0.3486 0.1384 0.0562 55 FE2 4f0 0.4239 -0.3354 0.5370 -0.1786 -0.0209 -0.0085 -0.0383 0.0034 -0.0002 -0.0151 56 FE2 4f1+ 0.0048 0.1120 0.0468 0.0018 0.0120 -0.0765 -0.0032 -0.0870 0.0010 -0.0378 57 FE2 4f2+ 0.0509 0.2289 0.1047 -0.0097 0.0376 -0.0990 -0.0066 -0.0763 0.0012 -0.0189 58 FE2 4f3+ 0.5068 -0.0739 0.0103 -0.0577 -0.0064 -0.0039 -0.0153 -0.0013 0.0496 0.0415 59 H1 1s 0.0045 -0.0270 -0.0116 0.0092 0.0536 -0.0121 -0.5045 0.8227 -0.2156 -0.3972 60 H1 1s -0.0172 0.0833 0.0790 0.0187 -0.2121 -0.2591 -0.1725 0.7980 -0.1322 0.6564 61 H23 1s 0.0123 0.0219 0.0171 0.0092 -0.1128 -0.0263 -1.0251 -0.6772 -0.8509 0.4482 62 H23 1s -0.0970 -0.0998 -0.0118 0.0613 0.0845 0.1824 -0.7084 -0.6827 0.0251 -1.1749 63 O1 1s 0.0118 -0.0687 -0.0708 0.0463 0.3035 0.5835 -0.0801 0.0054 0.3366 -0.3717 64 O1 1s -0.0189 -0.0119 -0.0163 0.0691 0.5056 0.8605 -0.2158 0.0130 0.7094 -0.8151 65 O1 2px 0.0166 -0.0250 -0.0037 0.0289 -0.0297 0.0373 -0.1496 0.3677 -0.0446 0.0531 66 O1 2px -0.0085 0.0302 -0.0400 -0.0947 -0.1927 -0.3221 0.7316 -1.4515 0.0799 0.0204 67 O1 2px -0.0170 0.0447 -0.0318 -0.1029 -0.3594 -0.2956 0.0104 -0.3838 0.1636 -0.2500 68 O1 2pz 0.0046 -0.0502 0.0410 -0.0588 -0.1077 0.1871 0.0764 0.1208 -0.2341 0.0382 69 O1 2pz -0.0481 0.1451 -0.0241 0.0904 0.5368 -0.6929 -0.4287 -0.3472 0.9554 -0.0936 70 O1 2pz -0.0309 0.0249 -0.0444 -0.3368 -0.0537 -0.6119 -0.6394 0.0135 0.4993 -0.3220 71 O1 3d0 0.0016 0.0205 -0.0715 -0.0534 0.0303 0.0827 -0.1459 0.3506 -0.0777 -0.1124 72 O1 3d1+ -0.0483 -0.0292 0.1344 0.0179 -0.4061 0.2970 0.1714 -0.0045 -0.2129 -0.0746 73 O1 3d2+ 0.0583 -0.1090 -0.0467 0.0799 0.1464 0.2284 0.2536 -0.4704 0.1458 0.0424 74 O23 1s 0.0108 0.0668 -0.0529 0.0580 -0.5734 -0.6772 0.4610 -0.0600 -0.0029 -0.1751 75 O23 1s -0.1018 -0.0199 -0.0468 0.0971 -0.9857 -1.0351 0.7635 -0.1213 0.0007 -0.1841 76 O23 2px -0.0332 -0.0880 -0.0489 -0.0173 -0.0930 -0.1039 0.2123 0.0703 0.1280 -0.0977 77 O23 2px 0.0284 0.1887 0.1432 0.0632 0.1121 0.1657 -0.7730 -0.3267 -0.4883 0.2121 78 O23 2px 0.0135 0.0254 0.0668 0.1204 0.2417 0.4036 -0.0623 -0.3693 0.0250 -0.0912 79 O23 2py -0.0164 0.0383 0.0133 -0.0511 0.1028 0.1467 0.2671 0.3318 0.1261 0.3658 80 O23 2py -0.0620 -0.1342 0.0031 0.1462 -0.6046 -0.6369 -1.0620 -1.2638 -0.6512 -1.1238 81 O23 2py -0.0082 -0.0035 0.0783 0.1512 -0.4735 -0.5430 0.0556 -0.0922 -0.1692 -0.6326 82 O23 2pz 0.0300 -0.0233 0.1323 -0.1163 0.1870 -0.1456 0.0090 -0.0947 -0.2581 -0.2199 83 O23 2pz -0.1789 -0.0343 -0.2376 0.1674 -0.8381 0.5372 -0.2132 0.2760 0.9930 0.9682 84 O23 2pz 0.0490 -0.1353 -0.0049 -0.5865 -0.7053 0.3299 -0.7510 -0.1628 0.3173 0.4576 85 O23 3d2- 0.1550 0.2159 0.1276 0.1137 -0.0435 -0.0851 0.5560 0.3949 0.3341 -0.1492 86 O23 3d1- 0.0486 0.0329 -0.2387 -0.0537 -0.5234 0.3011 -0.1211 0.0149 0.1849 0.2517 87 O23 3d0 0.0033 0.0631 -0.1438 -0.1117 -0.0088 -0.0785 -0.2647 -0.2830 -0.3718 0.1296 88 O23 3d1+ 0.0576 0.1755 -0.0492 -0.0252 -0.0108 0.0118 -0.1190 -0.0203 0.1546 0.1119 89 O23 3d2+ -0.0386 0.2045 0.0726 -0.0727 0.0991 0.2413 -0.3745 -0.1170 -0.1013 0.0496 90 N12 1s 0.0031 0.0166 -0.0054 0.0080 0.0240 0.0197 0.0157 0.0004 -0.0007 0.0119 91 N12 2px 0.0193 -0.0523 0.0150 -0.0046 -0.0364 0.0252 0.1334 -0.0008 -0.2359 0.2605 92 N12 2px 0.0497 0.0127 0.0712 -0.0436 -0.0543 -0.1254 -0.1264 -0.0542 0.1534 -0.1439 93 N12 2py 0.0356 -0.0714 0.0373 -0.0094 -0.0393 -0.0379 0.1094 0.0051 -0.0788 -0.1962 94 N12 2py 0.1098 -0.1379 0.1011 -0.0404 -0.0386 0.1422 -0.1309 -0.0402 0.0943 0.2816 95 N12 2pz 0.0291 -0.0562 0.0386 -0.0095 -0.0585 -0.0347 -0.1807 0.0503 0.1960 0.0466 96 N12 2pz 0.0950 -0.0813 0.1078 0.0385 -0.0127 0.0726 0.0622 -0.0417 -0.0017 -0.0944 97 N3 1s -0.0021 -0.0063 -0.0131 0.0044 -0.0069 -0.0118 0.0244 0.0076 -0.0119 0.0058 98 N3 2px -0.0118 -0.0238 -0.0272 0.0023 -0.1417 -0.0685 -0.0584 -0.0729 0.0913 -0.1470 99 N3 2px -0.0370 0.0000 -0.0597 0.0449 0.0654 0.0986 0.0653 -0.0542 -0.1330 -0.0045 100 N3 2pz 0.0403 0.0392 0.0748 -0.0086 0.0880 0.0379 -0.0557 -0.0614 0.0171 -0.0349 101 N3 2pz 0.0661 -0.0063 0.0676 0.0338 0.0563 -0.0665 0.1032 0.0180 -0.0179 -0.0467 102 N45 1s -0.0021 0.0020 0.0105 0.0206 0.0103 0.0117 -0.0086 -0.0083 0.0145 0.0154 103 N45 2px 0.0005 -0.0090 -0.0108 0.0251 0.0074 -0.0977 -0.0089 -0.0968 0.0708 0.0392 104 N45 2px 0.0111 0.0281 0.0420 0.3459 -0.0217 0.1705 -0.0301 -0.0296 -0.0417 -0.2030 105 N45 2py 0.0012 -0.0166 -0.0186 0.0447 -0.0110 -0.0295 0.0189 0.0654 0.0742 0.0468 106 N45 2py -0.0173 -0.0123 -0.0023 0.5800 0.1081 -0.0926 -0.0544 -0.1106 -0.2359 0.0267 107 N45 2pz 0.0005 0.0135 0.0085 -0.0544 0.0045 0.0171 -0.0158 -0.1101 0.2021 0.0422 108 N45 2pz 0.0024 0.0313 -0.1140 -0.5540 -0.1106 0.0337 -0.0363 0.1221 -0.2743 0.0940 109 N6 1s -0.0028 -0.0066 0.0016 0.0081 -0.0133 -0.0091 0.0025 0.0071 0.0070 -0.0027 110 N6 2px -0.0063 -0.0263 -0.0056 -0.0270 -0.0060 -0.0649 0.0115 0.0147 -0.0626 -0.0832 111 N6 2px -0.0043 -0.0116 -0.0301 -0.3356 0.0055 -0.0382 -0.0393 -0.1799 0.1782 -0.0975 112 N6 2pz -0.0037 -0.0168 -0.0057 -0.0271 -0.0054 -0.0192 0.0149 0.0978 0.0663 0.1686 113 N6 2pz 0.0111 0.0150 -0.0396 -0.2487 0.1425 -0.0401 -0.0642 -0.0559 -0.0603 -0.0315 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0163 -0.0683 -0.0053 -0.1596 -0.0311 -0.0239 0.0268 -0.0568 0.1248 0.0476 2 FE1 1s 0.0955 -0.3904 -0.0222 -0.8834 -0.1780 -0.1487 0.1574 -0.3432 0.7656 0.2958 3 FE1 1s -0.1698 0.6399 -0.0172 1.1809 0.2611 0.2821 -0.2302 0.5348 -1.1518 -0.4946 4 FE1 1s 0.6894 -1.7254 0.0472 -2.9476 -0.8432 -1.0809 0.9265 -1.7203 4.5880 1.2158 5 FE1 1s -0.9848 0.4095 0.3769 -2.0346 1.6597 -0.8378 -1.5116 1.2865 -0.2340 -1.2498 6 FE1 1s -0.1185 0.1223 -0.0386 -0.4787 0.0542 -0.2002 -0.0471 -0.0293 -0.0215 0.0121 7 FE1 2px -0.0012 -0.0009 -0.0008 0.0000 -0.0011 0.0002 0.0036 0.0005 -0.0010 0.0057 8 FE1 2px -0.0221 -0.0052 0.0642 -0.0003 0.0229 0.0368 0.0368 -0.0207 0.0034 -0.1527 9 FE1 2px -0.0098 -0.0120 -0.0983 -0.0017 -0.0467 -0.0757 -0.0760 0.0171 -0.0071 0.3056 10 FE1 2px 1.2233 0.6483 -0.2191 0.0557 -0.1121 0.2834 -0.2614 0.3297 0.0527 -1.2720 11 FE1 2px -0.1056 -0.0107 0.2541 0.0121 0.0272 0.0915 -0.2547 -0.0654 0.0761 -0.5905 12 FE1 2pz 0.0011 0.0001 0.0002 0.0028 0.0002 0.0009 -0.0007 -0.0002 0.0033 0.0014 13 FE1 2pz 0.0294 -0.0068 -0.0065 0.1107 -0.0267 -0.0376 0.0196 0.0169 0.0030 -0.0322 14 FE1 2pz -0.0485 -0.0271 0.0206 -0.2418 0.0413 0.0299 -0.0312 -0.0536 0.0161 0.0917 15 FE1 2pz 0.1413 0.7873 -0.2130 1.6573 0.1327 0.9066 -0.1343 0.7212 -0.9623 -0.9140 16 FE1 2pz 0.5059 -0.4707 0.0167 0.6861 -0.3624 0.5880 0.3226 -0.2593 0.2777 0.1611 17 FE1 3d0 -0.0196 0.0627 -0.0224 0.0116 -0.0025 0.0133 0.0049 -0.0020 -0.0007 -0.0012 18 FE1 3d0 0.0267 -0.2048 0.0742 -0.1105 -0.0007 -0.0866 -0.0079 -0.0024 0.0097 0.0062 19 FE1 3d0 -0.2984 0.2553 -0.0685 -0.7785 0.0258 -0.5771 -0.0023 -0.3674 0.1344 0.6168 20 FE1 3d1+ 0.0727 0.0560 0.0146 0.0008 0.0812 -0.0008 -0.0471 0.0337 0.0185 0.0370 21 FE1 3d1+ -0.4828 -0.3078 -0.0317 -0.0139 -0.3151 -0.0034 0.3206 -0.1717 -0.0797 -0.2071 22 FE1 3d1+ -0.4348 0.0823 0.2792 -0.0489 1.0886 -0.2455 -0.3173 -0.4734 0.1091 0.7102 23 FE1 3d2+ -0.0126 0.0348 -0.0233 -0.0078 0.0377 -0.0136 0.0524 -0.0028 0.0016 -0.0211 24 FE1 3d2+ 0.1887 -0.0634 0.0730 0.0398 -0.1643 0.0572 -0.2771 0.0419 -0.0057 0.1287 25 FE1 3d2+ 0.2260 0.6793 -0.1875 -0.1429 0.8048 -0.0659 0.3926 -0.0918 0.0952 -0.2173 26 FE1 4f0 0.0618 -0.0862 0.0223 0.0302 -0.0101 0.0187 0.0075 -0.0168 0.0399 0.0210 27 FE1 4f1+ 0.0747 0.0186 -0.0020 0.0050 -0.0154 0.0109 -0.0100 0.0143 -0.0027 -0.0256 28 FE1 4f2+ -0.1041 -0.0742 0.0025 0.0017 0.0047 -0.0044 0.0022 -0.0032 0.0019 -0.0024 29 FE1 4f3+ 0.0154 -0.0526 0.0175 -0.0047 -0.0051 -0.0097 -0.0007 -0.0136 0.0030 0.0261 30 FE2 1s 0.1122 -0.0989 0.0278 0.1503 -0.0086 0.0791 0.0097 -0.0095 0.1062 0.0076 31 FE2 1s 0.6147 -0.5475 0.1531 0.8319 -0.0469 0.4345 0.0565 -0.0575 0.6527 0.0457 32 FE2 1s -0.8792 0.7979 -0.2180 -1.1437 0.0571 -0.5272 -0.0812 0.0864 -0.9632 -0.0586 33 FE2 1s 1.7989 -1.5734 0.3777 2.7017 -0.4447 1.1872 0.4996 -0.4306 3.1990 -0.0115 34 FE2 1s 0.4756 0.0783 -0.2308 2.2585 -1.0106 0.4535 0.8002 -0.4878 -2.8460 0.9740 35 FE2 1s 0.0666 -0.0317 -0.0097 0.4790 -0.0886 0.1972 0.0880 0.0384 0.0169 -0.0276 36 FE2 2px -0.0032 -0.0019 0.0020 -0.0001 0.0021 0.0000 0.0022 0.0024 0.0005 -0.0060 37 FE2 2px -0.0221 0.0024 0.0345 0.0005 0.0414 -0.0133 0.0629 -0.0816 -0.0091 0.1061 38 FE2 2px 0.0414 0.0024 -0.0941 -0.0021 -0.1008 0.0233 -0.1264 0.1480 0.0133 -0.2004 39 FE2 2px -0.0558 -0.0024 0.7100 0.0184 0.4573 -0.1424 0.1020 -0.5153 -0.0247 1.0545 40 FE2 2px -0.0112 0.0396 -0.1389 0.0142 -0.1488 -0.0929 -0.0347 -0.3726 -0.0976 0.6424 41 FE2 2pz 0.0032 -0.0026 0.0007 0.0032 0.0002 -0.0004 -0.0002 0.0006 -0.0017 -0.0002 42 FE2 2pz 0.0625 -0.0492 0.0124 0.1064 0.0014 0.0893 -0.0009 -0.0011 0.0182 0.0060 43 FE2 2pz -0.1667 0.1423 -0.0351 -0.2422 -0.0042 -0.1515 -0.0005 0.0030 -0.0612 -0.0139 44 FE2 2pz 1.2710 -0.8992 0.1850 1.9303 -0.1057 0.4754 0.1587 0.0751 0.5874 -0.2611 45 FE2 2pz -0.0221 0.2634 -0.1434 1.1141 -0.2931 0.0402 0.2723 0.0262 -0.6747 0.0755 46 FE2 3d0 -0.0589 0.0523 -0.0057 0.0254 -0.0101 0.0152 0.0028 -0.0059 0.0144 0.0084 47 FE2 3d0 0.2376 -0.1724 0.0117 -0.0209 0.0395 -0.0387 -0.0024 0.0443 -0.0322 -0.0673 48 FE2 3d0 0.0225 0.0618 0.1649 1.6977 -0.0771 0.2588 -0.1074 0.0760 -0.1754 -0.1677 49 FE2 3d1+ -0.0185 -0.0155 -0.0379 0.0075 0.0481 -0.0036 0.0199 -0.0328 -0.0042 0.0288 50 FE2 3d1+ 0.1383 0.0893 0.1712 -0.0200 -0.1845 0.0117 -0.1848 0.1310 0.0310 -0.1594 51 FE2 3d1+ -0.1047 -0.1336 0.1569 0.0714 1.4473 -0.1220 0.4128 -0.0517 0.1348 0.7292 52 FE2 3d2+ -0.0318 0.0038 0.0848 -0.0159 -0.0637 0.0027 0.0376 0.0124 -0.0106 0.0176 53 FE2 3d2+ 0.1623 0.0056 -0.2951 0.0632 0.2565 -0.0109 -0.1931 -0.0054 0.0555 -0.0797 54 FE2 3d2+ -0.4782 -0.0079 1.1277 -0.1655 -0.8275 0.0321 0.4850 -0.3782 -0.1781 -0.0066 55 FE2 4f0 -0.0317 0.0548 -0.0105 0.0556 -0.0021 0.0108 -0.0022 0.0130 -0.0338 -0.0134 56 FE2 4f1+ 0.0330 0.0096 0.0197 0.0057 0.0386 0.0009 -0.0105 -0.0023 0.0037 -0.0001 57 FE2 4f2+ 0.0109 0.0171 0.0712 -0.0028 0.0203 0.0009 0.0072 0.0009 0.0057 -0.0090 58 FE2 4f3+ 0.0353 -0.0387 0.0090 0.0017 0.0073 -0.0070 -0.0053 0.0010 -0.0054 0.0012 59 H1 1s 0.5316 -0.0380 0.4100 -0.1319 0.2030 -0.2476 0.2258 0.0883 -0.1253 -0.2036 60 H1 1s -1.6680 -0.0108 -0.5236 -0.4305 0.2072 1.2137 0.3789 -0.0484 -0.7533 0.0970 61 H23 1s -0.2087 -0.5999 -0.3037 -0.1829 -0.0192 -0.5880 -0.2759 0.1362 -0.2494 -0.0213 62 H23 1s 0.5378 1.8365 0.0077 -0.8396 0.2035 2.2840 -0.9912 0.6791 -1.2847 -0.2571 63 O1 1s -0.4347 0.3288 -0.2555 0.2142 -0.4241 -0.4223 -0.3629 -0.1199 -0.0322 -0.0174 64 O1 1s -0.7579 0.6346 -0.4994 0.3996 -0.8640 -0.8627 -0.8951 -0.1911 -0.0867 -0.0658 65 O1 2px -0.4067 -0.0002 -0.1034 -0.1362 0.0603 0.2368 0.1758 -0.0124 -0.1240 -0.0574 66 O1 2px 1.4501 -0.1816 0.2779 0.4938 -0.2013 -0.7378 -0.6512 -0.0038 0.7484 0.3319 67 O1 2px 0.4830 -0.4441 -0.2488 0.1459 -0.2575 -0.0765 -0.0854 -0.0783 1.3121 0.1264 68 O1 2pz 0.1196 0.0890 -0.1843 0.1214 -0.1239 0.0297 -0.0025 -0.0068 -0.0828 0.2513 69 O1 2pz -0.4123 -0.3176 0.5481 -0.1533 0.3927 -0.0593 0.0613 -0.0018 0.2254 -0.7193 70 O1 2pz 0.1343 -0.0011 -0.2689 0.4247 -1.3699 0.0249 0.3456 -0.5150 -0.8771 2.5974 71 O1 3d0 0.0453 -0.1119 0.0385 -0.0533 0.0680 -0.0475 0.0684 0.0859 -0.0987 -0.0109 72 O1 3d1+ -0.0082 0.0411 0.0358 -0.2062 0.0239 -0.0478 -0.0460 0.0094 0.0521 -0.0854 73 O1 3d2+ -0.2338 0.0689 -0.1880 0.0910 -0.0685 0.0138 -0.0465 0.0379 -0.0702 0.0035 74 O23 1s -0.3564 0.9040 0.0167 0.4318 0.2169 -0.5322 0.5610 0.0803 0.0152 -0.2977 75 O23 1s -0.7157 1.7263 0.0094 0.7923 0.5022 -1.0297 1.2764 0.2369 -0.0325 -0.7337 76 O23 2px 0.0210 -0.4201 -0.1951 0.1653 0.1707 -0.1739 0.2541 0.2925 0.1321 0.0128 77 O23 2px -0.2331 1.3544 0.3618 -0.5348 -0.3743 0.5848 -0.8706 -0.6605 -0.7310 -0.1724 78 O23 2px -0.4309 0.1442 -0.4165 -0.2059 0.4350 0.0057 0.2954 1.6691 -1.1271 -0.3387 79 O23 2py -0.1180 -0.3183 0.1823 0.1865 -0.1213 -0.3980 0.1630 -0.3475 0.1500 0.0609 80 O23 2py 0.2607 1.3995 -0.6476 -0.6421 0.4726 1.2848 -0.7517 1.3669 -1.0045 -0.4213 81 O23 2py -0.1046 0.5542 -0.1738 -0.0337 0.2344 0.0899 -1.0887 0.2798 -2.1854 -0.3151 82 O23 2pz -0.2216 -0.0663 0.2396 0.2366 0.0249 0.0784 0.0286 -0.0422 -0.0580 -0.1176 83 O23 2pz 0.8573 0.2545 -0.6719 -0.2780 -0.0505 -0.0673 -0.1790 0.2892 0.1582 0.1684 84 O23 2pz -0.1029 0.1070 0.2779 0.8769 0.6168 0.4131 0.2125 -0.2546 -0.6681 -0.9186 85 O23 3d2- -0.1163 0.2597 0.0484 0.1187 -0.0097 0.0410 -0.0095 -0.0085 -0.1188 -0.0163 86 O23 3d1- 0.1643 -0.0334 0.1045 0.3682 -0.0374 0.1698 -0.0674 0.0853 -0.0594 -0.1506 87 O23 3d0 0.0411 -0.1235 0.0287 -0.1027 0.0400 -0.1111 -0.1521 -0.0039 -0.2020 0.0062 88 O23 3d1+ 0.0722 -0.0086 0.0069 0.2138 0.1432 0.0667 -0.0123 0.0499 -0.0089 -0.0298 89 O23 3d2+ -0.1215 -0.2892 -0.1672 -0.0704 -0.0972 -0.0479 -0.0786 -0.0107 0.0570 0.0409 90 N12 1s -0.0118 0.0005 0.0083 -0.0189 0.0119 -0.0021 -0.0109 0.0077 -0.0423 0.0203 91 N12 2px 0.2681 0.1194 -0.0679 -0.0091 0.1478 0.0886 0.4325 0.0722 -0.0099 -0.1577 92 N12 2px 0.0865 -0.1302 -0.1665 -0.1201 -0.2823 0.0473 0.4968 0.1603 0.1121 -0.4483 93 N12 2py -0.0060 -0.3995 0.1015 0.0686 -0.1710 0.2056 -0.2377 -0.1102 -0.0707 0.0428 94 N12 2py 0.1457 0.1253 -0.0945 -0.2681 0.0953 -0.0352 0.0542 -0.4087 0.2148 0.2260 95 N12 2pz -0.1902 0.2632 0.0128 0.0056 0.1676 -0.2443 -0.1647 0.1138 0.0595 0.0800 96 N12 2pz 0.0239 0.1635 -0.0760 0.1577 -0.2437 -0.0768 0.1648 0.2236 -0.0235 -0.0483 97 N3 1s 0.0125 -0.0039 0.0086 -0.0052 0.0224 0.0114 -0.0227 0.0171 -0.0108 -0.0240 98 N3 2px 0.0603 0.0313 -0.1562 -0.0047 -0.2692 -0.0350 0.3107 -0.2186 -0.1981 -0.1521 99 N3 2px 0.0807 0.1116 -0.1974 0.1265 -0.1044 0.0121 0.3183 -0.1295 -0.2532 -0.2412 100 N3 2pz 0.0640 0.0197 -0.0948 0.0068 -0.1450 -0.0003 0.2050 -0.0634 -0.1056 -0.1139 101 N3 2pz -0.0585 -0.0188 0.0417 0.0748 0.0895 -0.0204 -0.0339 -0.2685 -0.0219 0.0853 102 N45 1s -0.0067 0.0011 0.0128 0.0251 0.0016 0.0140 -0.0016 -0.0034 -0.0619 -0.0229 103 N45 2px -0.0333 -0.0621 0.3651 -0.1548 -0.0164 0.0392 0.3488 0.2164 -0.2286 0.4124 104 N45 2px 0.0259 -0.1006 -0.0012 0.2162 0.4573 0.0840 0.3347 0.3190 0.0120 0.6360 105 N45 2py 0.1531 -0.1298 -0.2705 -0.1154 0.1965 0.0051 -0.2469 -0.3847 -0.2581 -0.1695 106 N45 2py -0.1194 -0.0428 0.4089 0.3327 -0.2093 0.1938 -0.0222 -0.5060 -0.0391 -0.2642 107 N45 2pz 0.1207 -0.1881 0.0694 -0.1251 0.3149 0.0681 0.0688 -0.3067 -0.3611 0.0978 108 N45 2pz 0.0444 -0.0823 0.0344 0.2693 -0.2566 0.1481 -0.1448 -0.3569 -0.5929 0.0914 109 N6 1s 0.0107 0.0000 -0.0073 0.0138 0.0050 0.0058 -0.0066 0.0002 -0.0270 0.0216 110 N6 2px -0.0288 0.0397 -0.0850 0.1442 0.1419 0.0135 0.0167 -0.1841 0.1099 0.0007 111 N6 2px -0.1067 -0.0263 0.2414 -0.1935 0.0986 -0.0555 0.2101 -0.1922 -0.0904 0.0752 112 N6 2pz 0.0759 -0.0333 -0.0301 -0.1191 -0.2811 -0.0092 -0.1349 0.2569 -0.0900 -0.0561 113 N6 2pz 0.0105 -0.0241 0.0912 0.0917 0.1378 0.0162 0.0579 0.2229 -0.1677 0.0928 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1219 0.0341 -0.0597 -0.0324 -0.0020 0.0082 0.0390 0.0185 0.0048 -0.0055 2 FE1 1s 0.7677 0.2163 -0.3809 -0.2082 -0.0143 0.0542 0.2869 0.1595 0.0130 0.0607 3 FE1 1s -1.2848 -0.3896 0.7321 0.3773 0.0054 -0.1040 -0.4744 -0.2377 -0.1016 -0.0948 4 FE1 1s 3.2515 0.6562 -0.4030 -0.4499 0.3126 -0.1150 0.1469 1.0638 1.1190 -0.4497 5 FE1 1s -4.1215 -0.7398 -1.1511 -1.0581 2.3992 2.7145 -5.7053 -15.1048 0.2274 -1.2808 6 FE1 1s 0.1460 0.0522 -0.0200 -0.0579 0.1542 0.1926 -0.1097 -0.8296 0.7040 0.6148 7 FE1 2px -0.0008 0.0016 -0.0024 0.0080 -0.0062 0.0018 -0.0024 -0.0030 -0.0011 0.0025 8 FE1 2px 0.0131 -0.0181 0.0635 -0.1769 0.0420 -0.0107 0.0197 0.0090 0.0061 -0.0007 9 FE1 2px -0.0240 0.0360 -0.1596 0.4227 -0.0879 0.0370 -0.0587 -0.0163 -0.0186 0.0033 10 FE1 2px 0.2438 -0.6760 0.8672 -2.3310 0.4129 0.0672 0.4049 0.1240 0.1739 0.1395 11 FE1 2px 0.0320 -0.1146 0.2557 -0.5602 0.0113 0.5130 0.0075 0.1474 0.0681 -0.0244 12 FE1 2pz 0.0022 0.0012 -0.0023 -0.0009 0.0049 0.0028 -0.0057 -0.0150 0.0362 -0.0566 13 FE1 2pz -0.0806 -0.0450 0.1073 0.0407 -0.0385 -0.0280 0.0097 0.0707 -0.0965 0.0337 14 FE1 2pz 0.2347 0.1224 -0.3008 -0.1192 0.0871 0.0770 0.0125 -0.1858 0.2748 -0.1189 15 FE1 2pz -2.5105 -0.9156 1.5625 0.6601 -0.6810 -0.3596 -0.0565 1.1776 -3.2875 0.4432 16 FE1 2pz 0.4121 -0.0015 0.5179 0.3467 -0.5491 -0.7655 0.6602 3.7837 -0.9842 -1.2331 17 FE1 3d0 0.0124 0.0014 -0.0095 -0.0047 -0.0028 0.0149 0.0729 -0.0030 0.0306 0.0044 18 FE1 3d0 -0.0022 0.0014 0.0802 0.0133 0.0402 -0.0845 -0.4444 -0.0239 -0.1183 0.0031 19 FE1 3d0 1.5409 0.5089 -0.9831 -0.0456 -0.0224 0.6226 3.6079 0.3110 3.3587 -0.2854 20 FE1 3d1+ -0.0012 0.0000 0.0031 0.0083 0.0367 -0.0247 0.0073 0.0062 -0.0056 -0.0013 21 FE1 3d1+ 0.0236 0.0172 -0.0386 0.0409 -0.2308 0.1000 -0.0173 -0.0432 0.0287 0.0276 22 FE1 3d1+ -0.3510 0.5741 -0.9056 1.8486 2.0138 0.1023 -0.3113 0.4703 -0.3019 0.1596 23 FE1 3d2+ 0.0104 -0.0031 -0.0257 0.0327 0.0667 -0.0262 0.0089 0.0056 -0.0066 0.0031 24 FE1 3d2+ -0.0390 0.0032 0.1417 -0.2068 -0.3764 0.1597 -0.0706 -0.0278 0.0383 -0.0373 25 FE1 3d2+ -0.1867 -0.0347 -0.0642 -0.1509 2.6231 -1.1576 0.7101 0.2414 -0.2301 0.2834 26 FE1 4f0 0.0410 0.0200 -0.0612 -0.0269 -0.0020 -0.0059 -0.0148 0.0195 -0.0111 -0.0143 27 FE1 4f1+ 0.0013 -0.0046 0.0195 -0.0433 -0.0098 -0.0085 0.0118 -0.0049 0.0035 0.0068 28 FE1 4f2+ 0.0100 -0.0056 -0.0361 0.0759 -0.0044 0.0160 -0.0178 0.0036 -0.0041 -0.0011 29 FE1 4f3+ 0.0609 0.0303 -0.0790 -0.0318 0.0039 0.0112 0.0189 -0.0177 0.0186 -0.0014 30 FE2 1s -0.0201 -0.0010 -0.0537 -0.0218 0.0058 0.0157 -0.0004 -0.0465 -0.0204 -0.0078 31 FE2 1s -0.1266 -0.0069 -0.3391 -0.1395 0.0469 0.1123 -0.0179 -0.4116 -0.1865 0.0131 32 FE2 1s 0.2283 0.0124 0.5968 0.2473 -0.0448 -0.1766 -0.0212 0.6186 0.3597 0.0018 33 FE2 1s -0.4736 -0.3530 0.5929 0.0288 0.4002 -0.1173 -2.0555 -1.1405 -1.5619 -0.3101 34 FE2 1s 3.2687 0.8783 -0.1715 0.7170 -2.7610 -2.5508 6.6883 15.4537 0.2332 -0.0952 35 FE2 1s -0.1595 -0.0632 0.0503 0.0639 -0.1633 -0.1938 0.1197 0.7007 -0.7985 0.0998 36 FE2 2px 0.0039 -0.0086 -0.0009 -0.0028 0.0046 0.0072 0.0008 0.0028 0.0010 0.0015 37 FE2 2px -0.0813 0.1993 0.0131 0.0463 -0.0452 -0.0340 -0.0095 -0.0110 -0.0027 0.0000 38 FE2 2px 0.1649 -0.4355 -0.0295 -0.0998 0.1050 0.0719 0.0218 0.0277 0.0079 0.0032 39 FE2 2px -0.6284 1.7755 -0.1082 0.9339 -0.5725 -0.0900 -0.3020 -0.1279 -0.0866 -0.0281 40 FE2 2px -0.2919 0.4936 0.0494 0.1093 -0.4694 0.2245 -0.1837 -0.0354 0.0231 -0.0349 41 FE2 2pz 0.0000 0.0002 0.0024 0.0004 0.0045 0.0029 -0.0108 -0.0329 0.0243 0.0605 42 FE2 2pz -0.0312 0.0066 -0.1139 -0.0355 -0.0429 -0.0079 0.0858 0.1128 -0.0682 -0.0399 43 FE2 2pz 0.0810 -0.0184 0.3104 0.1034 0.1037 0.0061 -0.2298 -0.2620 0.1990 0.1504 44 FE2 2pz -1.2002 -0.2762 -0.6761 -0.2658 -0.6485 -0.2988 0.4252 1.9435 -2.5025 -0.9450 45 FE2 2pz 0.2786 0.0669 -0.2804 0.0832 -0.7931 -0.5831 1.7894 3.3858 -1.3680 1.0203 46 FE2 3d0 0.0240 0.0110 -0.0181 -0.0063 0.0078 0.0199 0.0172 -0.0351 -0.0456 -0.0160 47 FE2 3d0 -0.2114 -0.0899 0.1253 0.0483 -0.0568 -0.1244 -0.1058 0.2305 0.2075 0.0899 48 FE2 3d0 -0.3327 0.0976 -0.7866 -0.4003 0.0184 0.9016 0.4987 -1.7965 -4.0475 -0.9378 49 FE2 3d1+ -0.0174 0.0272 0.0072 -0.0059 0.0139 0.0284 -0.0049 0.0082 -0.0043 0.0034 50 FE2 3d1+ 0.0955 -0.1304 -0.0504 0.0624 -0.0960 -0.1173 0.0079 -0.0369 0.0213 -0.0226 51 FE2 3d1+ -0.7068 1.8939 0.0479 0.4394 0.8429 1.1145 -0.3433 0.4504 -0.0845 0.1038 52 FE2 3d2+ 0.0044 -0.0180 -0.0112 0.0213 -0.0219 -0.0714 0.0139 -0.0260 -0.0043 -0.0045 53 FE2 3d2+ -0.0210 0.0864 0.0496 -0.0973 0.1198 0.4059 -0.0836 0.1470 0.0228 0.0217 54 FE2 3d2+ 0.1554 -0.0069 -0.1816 0.5664 -1.2247 -2.3117 0.4279 -0.8569 -0.0704 -0.1631 55 FE2 4f0 -0.0212 -0.0105 0.0409 0.0170 -0.0015 0.0004 -0.0004 -0.0044 -0.0318 0.0065 56 FE2 4f1+ -0.0059 0.0304 0.0007 0.0086 0.0020 -0.0037 -0.0006 0.0004 -0.0023 0.0015 57 FE2 4f2+ -0.0104 0.0467 0.0079 -0.0013 -0.0105 0.0005 -0.0007 -0.0023 0.0008 -0.0024 58 FE2 4f3+ -0.0089 0.0064 -0.0569 -0.0214 -0.0102 0.0073 0.0310 0.0040 -0.0118 -0.0039 59 H1 1s -0.1581 -0.0160 0.1557 0.0349 0.1220 -0.4119 -0.1302 0.0247 0.0079 0.0600 60 H1 1s -0.4206 0.2540 0.1257 -0.1456 -0.3325 0.2565 -0.0524 0.0347 0.0538 0.2364 61 H23 1s -0.3619 -0.2097 0.3179 0.1060 -0.1304 0.1031 -0.6150 0.2198 0.1163 -0.0774 62 H23 1s -0.2815 -0.2330 -0.2355 0.2685 0.0305 -0.2654 0.2333 -0.0740 -0.1225 1.1941 63 O1 1s 0.1209 -0.7127 0.3902 0.9402 0.1020 0.4605 -0.1483 0.0641 -0.0202 -0.1208 64 O1 1s 0.1794 -1.6992 0.8170 2.2791 0.2481 0.9435 -0.5782 0.2351 -0.0548 -0.2363 65 O1 2px -0.1076 -0.0163 0.1604 0.0665 0.0227 -0.1005 -0.0818 0.0127 -0.0114 0.0386 66 O1 2px 0.6256 0.2324 -0.8441 -0.5553 -0.1167 0.4926 0.5151 -0.0853 0.0625 -0.2493 67 O1 2px 0.7591 -0.3282 -0.0571 0.3628 0.2767 0.2695 -0.0296 0.0058 -0.1339 -0.6076 68 O1 2pz 0.1250 -0.0447 0.0844 -0.1151 0.0203 -0.0604 0.0065 0.0304 0.0534 0.0236 69 O1 2pz -0.6050 0.2551 -0.3215 0.6357 -0.1447 0.2276 -0.0593 -0.1486 -0.2520 -0.1079 70 O1 2pz 1.4499 0.5387 0.2775 0.3909 -2.2897 -1.5193 1.5423 2.3282 2.6658 0.3139 71 O1 3d0 0.0019 0.0071 -0.0921 -0.0416 -0.0392 0.0553 0.0088 -0.0167 0.0067 0.0042 72 O1 3d1+ 0.1085 -0.0430 0.0214 -0.1005 0.0412 0.0306 0.0157 -0.0357 0.0430 0.0008 73 O1 3d2+ -0.0129 0.0087 0.0146 -0.0212 -0.0563 0.1005 0.0078 -0.0219 -0.0072 0.0251 74 O23 1s -0.2850 0.2920 1.9456 0.0451 0.1431 -0.3625 0.3569 -0.1771 -0.0064 -0.2594 75 O23 1s -0.9276 0.6326 4.5212 -0.0566 0.2460 -0.9910 0.4339 -0.2511 0.0404 -0.6108 76 O23 2px 0.1446 0.0972 -0.1204 -0.1161 -0.0100 -0.0832 0.1434 -0.0625 0.0043 -0.0542 77 O23 2px -0.7247 -0.5173 0.7677 0.6137 0.1376 0.0283 -0.6935 0.2546 -0.0397 0.3331 78 O23 2px 0.1673 -1.0053 -0.9740 1.2470 1.1567 -2.9391 0.7183 -0.4993 -0.2636 0.8921 79 O23 2py 0.1076 0.0654 -0.2900 -0.0895 0.0257 0.0613 0.1708 -0.0247 -0.0073 -0.0260 80 O23 2py -0.8907 -0.3355 1.8071 0.3543 -0.2306 -0.2249 -1.0248 0.2011 0.0274 0.2912 81 O23 2py -1.0418 0.0395 -0.1458 -0.4337 -0.9815 1.6677 -0.7150 0.4473 0.2242 1.7473 82 O23 2pz 0.3620 0.1836 0.0030 0.1527 0.0189 0.0152 -0.0612 0.1090 0.0962 0.0481 83 O23 2pz -1.4109 -0.8453 0.1428 -0.6748 -0.0385 -0.0736 0.2893 -0.4410 -0.4387 -0.2107 84 O23 2pz 3.8294 0.8713 0.0528 0.4419 1.3962 -0.1027 3.2313 6.8584 5.1784 1.3565 85 O23 3d2- 0.0109 -0.1142 -0.0903 0.1574 0.0827 -0.1089 0.0609 -0.0561 -0.0492 0.0548 86 O23 3d1- -0.0742 -0.1433 0.0467 -0.0832 -0.0985 -0.0707 0.0058 0.0588 -0.0632 -0.0142 87 O23 3d0 -0.0497 0.0415 -0.1968 -0.0636 0.0123 -0.0326 0.0394 -0.0388 0.0012 0.0188 88 O23 3d1+ -0.1044 0.0552 0.0075 0.0240 0.1581 0.0851 -0.0030 0.1110 -0.0508 0.0140 89 O23 3d2+ 0.0777 -0.1835 -0.1256 0.2114 0.0548 -0.0685 -0.0315 0.0167 -0.0025 -0.0257 90 N12 1s -0.0287 0.0214 -0.0611 0.0231 0.0190 0.0499 -0.0538 -0.1293 0.1599 -0.7112 91 N12 2px -0.0364 -0.0405 -0.1247 0.6130 -0.4162 0.3193 -0.0200 -0.0408 0.0331 -0.0015 92 N12 2px 0.3913 -0.0968 -0.0122 0.0694 -1.1168 0.5255 0.4324 0.1422 0.3395 -0.0743 93 N12 2py -0.3869 -0.0494 0.2000 0.0031 0.3246 0.0122 0.2805 -0.0297 0.0369 -0.0972 94 N12 2py -0.0188 0.1032 -0.0220 -0.0506 0.9170 -0.2480 1.1989 0.5273 0.2702 0.2454 95 N12 2pz 0.3479 0.0594 -0.1476 -0.3089 -0.0774 -0.1593 -0.5084 -0.0310 -0.1454 -0.2331 96 N12 2pz 0.4521 -0.0204 0.2329 -0.5827 -0.5214 -0.4952 -0.7888 0.4330 -0.5067 0.7684 97 N3 1s -0.0079 -0.0160 0.0071 -0.0519 -0.0086 -0.0216 0.0082 -0.0641 0.0770 -0.3224 98 N3 2px 0.0022 0.0687 -0.2035 -0.0521 0.2686 0.0350 -0.2208 -0.0128 0.0552 -0.1973 99 N3 2px -0.1788 0.0100 -0.0196 -0.1281 0.4677 -0.0959 -0.4310 -0.1683 -0.2175 0.3339 100 N3 2pz -0.0272 0.0078 -0.0414 -0.0835 0.0968 -0.0452 -0.0628 -0.0844 0.0296 -0.2168 101 N3 2pz 0.0007 0.1496 -0.1766 0.3638 0.4169 0.0644 -0.5506 0.5089 -0.3893 0.5946 102 N45 1s 0.0248 -0.0269 -0.0348 -0.0270 -0.0423 0.0023 0.0915 0.2299 -0.0572 -0.3644 103 N45 2px 0.1791 -0.4975 0.1293 -0.1456 0.2312 0.3569 -0.0184 0.0895 -0.0824 0.0078 104 N45 2px -0.0952 0.0853 0.0848 -0.2167 0.5537 1.0146 -0.2301 -0.2960 -0.4046 -0.0282 105 N45 2py 0.3182 0.0798 0.1968 0.1004 -0.1487 -0.1247 0.0554 -0.1593 -0.0517 -0.1029 106 N45 2py 0.2679 0.0186 -0.0891 0.1274 -0.3832 -0.5638 0.0613 -1.2198 -0.7942 -0.0322 107 N45 2pz 0.3541 -0.1698 0.2771 0.0124 -0.0029 0.0472 0.0066 -0.3657 -0.2882 0.0048 108 N45 2pz 0.8171 -0.2864 0.0329 -0.0959 -0.3022 0.0591 0.5315 0.1410 -0.5895 -0.5248 109 N6 1s -0.0133 0.0399 -0.0190 0.0131 -0.0206 -0.0322 0.0396 0.1189 -0.0177 -0.2182 110 N6 2px -0.1161 -0.3080 -0.1150 -0.1141 -0.1055 -0.0191 -0.0294 0.0111 0.0715 0.0198 111 N6 2px -0.0856 -0.0439 0.0151 0.0906 -0.3045 -0.4798 0.1057 0.4061 0.3910 0.0231 112 N6 2pz 0.1350 0.2978 0.1152 0.1194 0.1456 0.1132 -0.0067 -0.0897 -0.1697 0.0488 113 N6 2pz 0.2082 0.6520 0.0264 0.1219 0.3034 0.3031 0.2177 0.1760 -0.3243 -0.2806 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0001 0.0005 -0.0008 0.0080 -0.0103 -0.0025 -0.0073 0.0017 -0.0038 0.0128 2 FE1 1s -0.0317 -0.0200 -0.0166 -0.1335 0.0044 -0.0102 0.0387 -0.0203 0.0265 -0.0476 3 FE1 1s 0.0597 0.0382 0.0333 0.2546 -0.0009 0.0329 -0.0980 0.0500 -0.0619 0.1207 4 FE1 1s -0.1223 -0.0324 -0.0874 -0.1798 -0.6899 -0.4843 0.6985 -0.2519 0.5097 -0.4979 5 FE1 1s 1.1045 0.1658 0.5396 5.7284 0.9994 -1.2658 0.5265 -0.7463 -4.2866 1.9018 6 FE1 1s -0.0414 -0.1184 -0.0307 -0.1186 0.5337 0.0210 0.0956 -0.1463 -0.1378 -0.0920 7 FE1 2px 0.0237 0.0144 -0.0199 -0.0079 0.0082 -0.0460 -0.0159 -0.0354 0.0124 0.0892 8 FE1 2px 0.0012 -0.0037 0.0116 0.0013 -0.0015 -0.0016 -0.0022 -0.0039 0.0012 0.0230 9 FE1 2px 0.0179 0.0188 -0.0572 -0.0134 0.0154 -0.0536 -0.0232 -0.0388 0.0178 0.0568 10 FE1 2px 0.1956 -0.1516 0.6611 0.0819 -0.1186 0.0091 0.1352 0.2652 -0.1471 -0.3089 11 FE1 2px -0.5582 -0.1288 -0.2898 0.0578 0.0216 0.2509 0.0141 0.0322 0.1484 -0.0626 12 FE1 2pz 0.0083 0.0008 -0.0025 0.0358 -0.0509 -0.0222 -0.0014 -0.0122 -0.0493 0.0075 13 FE1 2pz -0.0039 0.0060 -0.0006 0.0063 -0.0001 0.0076 -0.0138 -0.0001 -0.0138 0.0052 14 FE1 2pz 0.0192 -0.0167 0.0012 0.0186 -0.0574 -0.0520 0.0470 -0.0163 -0.0231 -0.0058 15 FE1 2pz -0.2239 0.2500 -0.1110 -0.2401 0.6128 0.5125 -0.5807 0.0626 -0.2351 -0.0569 16 FE1 2pz 0.0629 0.2927 -0.0206 -0.2277 -1.1124 0.2318 -0.6308 0.4581 0.3824 0.1633 17 FE1 3d0 -0.0001 0.0009 0.0028 0.0093 -0.0040 0.0025 0.0015 0.0026 0.0058 -0.0001 18 FE1 3d0 0.0036 0.0012 -0.0137 -0.0344 0.0211 -0.0397 0.0240 -0.0282 -0.0548 -0.0121 19 FE1 3d0 -0.1474 -0.4370 0.0538 -0.4785 -0.3645 1.0333 -0.9718 0.6039 1.7112 0.2501 20 FE1 3d1+ -0.0211 -0.0067 -0.0079 0.0000 0.0019 -0.0023 -0.0049 0.0026 0.0007 -0.0054 21 FE1 3d1+ 0.1516 0.0366 0.0409 0.0008 -0.0133 0.0006 0.0564 -0.0505 -0.0084 0.0673 22 FE1 3d1+ -0.2865 -0.3600 -0.3830 -0.0795 0.1961 -0.4727 -0.0228 0.9713 0.0580 0.5815 23 FE1 3d2+ 0.0155 0.0114 0.0002 -0.0064 0.0032 -0.0070 0.0009 -0.0017 0.0003 0.0081 24 FE1 3d2+ -0.1115 -0.0514 -0.0092 0.0333 -0.0164 0.0447 -0.0422 -0.0195 0.0060 -0.0844 25 FE1 3d2+ 0.3256 -0.0301 0.2913 -0.0705 0.0704 0.1689 0.6173 1.3870 -0.1578 0.2926 26 FE1 4f0 0.0023 0.0014 -0.0004 0.0044 -0.0080 -0.0089 0.0058 -0.0022 -0.0053 0.0017 27 FE1 4f1+ 0.0146 -0.0107 0.0168 0.0044 -0.0025 0.0019 0.0053 0.0106 -0.0007 0.0071 28 FE1 4f2+ -0.0014 -0.0076 -0.0074 0.0005 0.0017 -0.0049 -0.0089 0.0028 0.0024 -0.0011 29 FE1 4f3+ 0.0007 -0.0034 0.0010 0.0000 0.0006 0.0008 -0.0014 0.0026 0.0045 0.0025 30 FE2 1s 0.0015 0.0017 -0.0003 0.0015 -0.0177 -0.0026 -0.0036 0.0037 0.0000 -0.0006 31 FE2 1s 0.0003 0.0031 0.0129 0.0890 0.0470 -0.0190 0.0369 -0.0154 -0.0145 0.0034 32 FE2 1s -0.0023 -0.0087 -0.0255 -0.1777 -0.0847 0.0460 -0.0854 0.0344 0.0234 -0.0038 33 FE2 1s 0.1374 0.1872 0.0485 0.9061 -0.1324 -0.8680 0.9400 -0.4356 -0.9638 -0.0250 34 FE2 1s -0.7722 0.0073 -0.4480 -4.7371 -2.6881 1.0571 -0.9051 1.0428 3.7061 -1.1416 35 FE2 1s -0.0923 0.0701 0.0080 -0.2864 -0.0167 0.1438 -0.0686 0.1119 0.3821 -0.1155 36 FE2 2px 0.0187 0.0241 -0.0041 -0.0110 0.0078 -0.0275 -0.0196 0.0095 -0.0042 -0.0513 37 FE2 2px -0.0013 -0.0110 -0.0077 0.0023 0.0002 -0.0025 -0.0046 0.0008 -0.0021 -0.0147 38 FE2 2px 0.0234 0.0490 0.0238 -0.0178 0.0082 -0.0288 -0.0140 0.0110 0.0015 -0.0302 39 FE2 2px -0.0021 -0.3399 -0.3041 0.1059 -0.0146 -0.0683 -0.1965 -0.0759 0.0205 0.1456 40 FE2 2px -0.1050 0.1850 0.3229 -0.0534 0.0318 -0.1205 -0.0138 -0.1694 -0.1079 -0.0370 41 FE2 2pz -0.0057 -0.0061 -0.0015 -0.0264 0.0639 0.0126 0.0046 -0.0173 -0.0349 -0.0151 42 FE2 2pz 0.0011 0.0025 0.0014 0.0074 0.0064 -0.0046 0.0091 -0.0039 0.0007 -0.0080 43 FE2 2pz -0.0071 -0.0132 -0.0062 -0.0488 0.0581 0.0282 -0.0236 -0.0110 -0.0531 0.0041 44 FE2 2pz 0.0556 0.2517 -0.0091 0.3579 -0.4974 -0.4016 0.2763 -0.0219 -0.2310 -0.0010 45 FE2 2pz -0.4071 0.0301 -0.0706 -1.4111 0.0650 0.2070 0.3128 0.1039 1.4967 -0.7316 46 FE2 3d0 -0.0004 0.0003 -0.0009 -0.0044 -0.0102 -0.0032 0.0001 -0.0006 -0.0083 0.0010 47 FE2 3d0 -0.0021 0.0020 0.0040 0.0164 0.0440 0.0178 0.0029 0.0050 0.0873 -0.0203 48 FE2 3d0 0.1529 0.2649 -0.0168 0.6436 0.1754 -0.1323 -0.2921 -0.1376 -2.5620 0.6728 49 FE2 3d1+ 0.0150 -0.0039 -0.0154 0.0002 0.0010 0.0004 0.0012 0.0049 -0.0019 -0.0005 50 FE2 3d1+ -0.0933 0.0031 0.0873 0.0042 -0.0107 0.0042 -0.0176 -0.0585 0.0112 -0.0081 51 FE2 3d1+ 0.0177 0.1953 -0.7001 -0.1833 0.2340 -0.4841 -0.0409 0.8094 0.1104 0.5465 52 FE2 3d2+ 0.0119 0.0068 -0.0118 0.0019 -0.0012 0.0016 -0.0013 -0.0010 -0.0028 -0.0050 53 FE2 3d2+ -0.0744 -0.0288 0.0629 -0.0164 0.0110 -0.0314 -0.0092 0.0172 0.0208 0.0355 54 FE2 3d2+ 0.2558 -0.3037 -0.1159 0.3133 -0.2733 0.8481 0.3267 -0.8984 -0.2147 -0.3677 55 FE2 4f0 -0.0011 0.0015 0.0011 0.0010 0.0037 0.0013 -0.0002 0.0000 -0.0012 0.0003 56 FE2 4f1+ 0.0059 -0.0144 -0.0036 0.0047 -0.0017 0.0055 -0.0019 -0.0051 -0.0006 -0.0047 57 FE2 4f2+ -0.0061 0.0094 -0.0109 -0.0018 0.0021 -0.0018 0.0023 0.0064 0.0003 0.0009 58 FE2 4f3+ -0.0002 -0.0005 -0.0004 -0.0034 0.0022 0.0038 -0.0050 0.0003 -0.0086 0.0024 59 H1 1s 0.4352 -0.0431 0.0367 0.0897 -0.1120 -0.3076 -0.1203 -0.0676 -0.0032 -0.0461 60 H1 1s -1.8226 0.2351 -0.2158 -0.4797 0.6131 1.6294 0.7740 0.3286 0.1185 0.2929 61 H23 1s -0.3825 0.0852 -0.0129 0.1628 -0.2524 -0.0043 0.4524 -0.0121 -0.0924 0.0717 62 H23 1s 1.5333 -0.3434 0.0763 -0.9193 1.3642 -0.0920 -2.3717 0.0390 0.7541 -0.5725 63 O1 1s 0.0012 -0.0062 -0.0120 -0.0060 0.0161 -0.1017 -0.2849 -0.0277 -0.0486 0.0878 64 O1 1s 0.2336 -0.0679 -0.0062 0.0419 -0.0201 -0.5564 -0.8864 -0.1691 -0.0656 0.2059 65 O1 2px 0.0341 -0.0032 -0.0052 -0.0042 0.0083 0.0172 -0.0047 0.0055 -0.0040 0.0113 66 O1 2px -0.0433 -0.0305 0.0514 0.0641 -0.1199 -0.2000 -0.0243 -0.0455 0.0052 -0.1034 67 O1 2px 2.0062 -0.2878 0.2036 0.5460 -0.6801 -1.7780 -1.1906 -0.3100 -0.2563 -0.1062 68 O1 2pz 0.0119 0.0032 0.0179 -0.0204 0.0001 -0.0060 0.0015 0.0245 -0.0137 -0.0285 69 O1 2pz -0.0447 -0.0209 -0.1195 0.1407 0.0109 0.0405 -0.0388 -0.1544 0.1515 0.2413 70 O1 2pz -0.0306 -0.2216 -0.1030 -1.2140 -0.4854 0.5636 -0.4067 -0.2267 1.1897 -1.3568 71 O1 3d0 0.0171 0.0314 -0.0163 -0.0163 0.0106 -0.0304 -0.0191 -0.0161 0.0049 -0.0010 72 O1 3d1+ -0.0138 -0.0086 -0.0010 0.0023 -0.0005 0.0113 0.0051 -0.0073 -0.0029 -0.0045 73 O1 3d2+ 0.0020 0.0193 -0.0072 -0.0143 0.0222 0.0080 -0.0025 -0.0022 0.0025 0.0024 74 O23 1s 0.0175 0.0114 0.0061 0.0871 -0.0660 0.3533 -0.0944 0.1392 -0.2489 0.1322 75 O23 1s -0.1515 0.1036 0.0129 0.3529 -0.3541 0.9449 0.2026 0.3930 -0.6874 0.3789 76 O23 2px -0.0218 0.0278 -0.0162 0.0054 -0.0113 0.0071 0.0221 -0.0049 -0.0028 -0.0034 77 O23 2px 0.1230 -0.1869 0.1005 -0.0335 0.1247 0.0209 -0.2016 0.0620 0.0385 -0.0177 78 O23 2px 1.3034 -0.0810 -0.0188 -0.5141 0.6434 0.1014 -0.7272 0.1595 0.3480 -0.4800 79 O23 2py 0.0565 -0.0339 0.0106 0.0083 -0.0117 -0.0216 0.0337 0.0002 0.0070 0.0022 80 O23 2py -0.1689 0.1490 -0.0441 -0.1063 0.1944 0.1194 -0.3506 -0.0061 0.0250 -0.0785 81 O23 2py 1.1000 -0.4076 0.0901 -1.0224 1.3875 -0.6573 -2.0820 -0.2520 1.1845 -0.7230 82 O23 2pz -0.0162 -0.0108 -0.0260 -0.0477 0.0039 -0.0073 0.0117 -0.0312 -0.0082 0.0224 83 O23 2pz 0.0718 0.0593 0.1841 0.3152 -0.0063 0.0766 -0.0852 0.2466 0.1321 -0.1560 84 O23 2pz -0.6954 -0.5406 -0.2323 -3.0085 -0.5499 0.6226 -0.1286 0.8923 3.1359 0.1445 85 O23 3d2- 0.0037 -0.0374 0.0103 -0.0131 0.0373 0.0168 -0.0182 0.0058 0.0061 -0.0062 86 O23 3d1- -0.0163 -0.0084 -0.0010 0.0095 -0.0125 0.0344 -0.0079 -0.0302 0.0123 -0.0177 87 O23 3d0 -0.0202 -0.0396 0.0157 0.0010 0.0010 0.0261 0.0286 0.0116 -0.0078 -0.0002 88 O23 3d1+ -0.0060 0.0162 -0.0032 -0.0202 0.0120 -0.0267 0.0074 0.0552 0.0059 0.0271 89 O23 3d2+ 0.0301 -0.0191 0.0034 0.0144 -0.0237 -0.0159 0.0013 -0.0004 -0.0055 0.0091 90 N12 1s 0.6099 0.1025 0.3174 -0.8284 0.1607 0.1784 0.5097 -0.0972 0.0213 -0.0967 91 N12 2px 0.0688 -0.1772 0.1249 0.0503 -0.0431 0.0348 0.1648 0.4726 -0.2108 -0.4477 92 N12 2px -0.1527 0.3455 -0.1630 -0.2584 0.0304 0.1804 -0.4329 -1.3630 0.6834 0.9325 93 N12 2py -0.0380 0.2570 -0.1197 -0.1793 0.0309 -0.1318 0.1460 -0.4699 -0.0689 -0.0926 94 N12 2py 0.1832 -0.4990 0.3106 -0.0547 0.0130 0.4589 -0.3496 1.4533 0.4727 0.2266 95 N12 2pz 0.1441 -0.1885 0.1380 -0.0565 0.0863 0.2588 -0.2402 0.2717 0.2369 0.3968 96 N12 2pz -0.1259 0.4208 -0.1804 -0.3383 0.0427 -0.7381 0.9715 -0.9568 -0.7662 -1.2687 97 N3 1s -0.4017 -0.6588 -0.2696 -0.2345 0.0853 -0.4510 -0.0303 0.0377 -0.0182 -0.0049 98 N3 2px -0.1549 0.1630 -0.1080 0.0345 -0.0192 0.2404 -0.2506 -0.0425 0.0702 -0.2782 99 N3 2px 0.4168 -0.1928 0.3061 0.0943 0.0153 -0.6408 0.7129 0.1859 -0.3933 0.6495 100 N3 2pz -0.1128 -0.0397 -0.0944 -0.0052 0.0005 0.0513 -0.1642 -0.0215 0.0181 -0.1146 101 N3 2pz -0.0526 -0.0826 -0.0221 -0.2563 0.1786 -0.3894 0.5488 0.0910 -0.1029 0.1789 102 N45 1s 0.4080 0.0187 -0.6412 0.6881 0.7995 0.0204 0.3851 0.0508 0.1114 0.0063 103 N45 2px 0.0771 -0.3593 0.1257 0.1839 -0.0823 0.2577 0.1733 -0.3639 0.1746 0.1485 104 N45 2px -0.1207 0.6616 -0.4146 -0.2516 0.3583 -0.7076 -0.3657 1.0881 -0.6116 -0.1157 105 N45 2py -0.0702 0.3588 -0.1591 0.0121 0.1285 -0.2655 0.1059 0.2724 0.3069 -0.0107 106 N45 2py 0.2673 -0.6173 0.2049 0.3352 -0.1133 0.6778 -0.1329 -0.8917 -1.1886 0.0426 107 N45 2pz -0.1471 0.2132 0.0754 -0.0392 -0.2376 -0.2125 0.1929 0.0843 0.5232 0.0539 108 N45 2pz 0.2227 -0.2669 0.0233 0.0083 0.1295 0.4959 -0.6520 -0.2810 -1.9007 0.0502 109 N6 1s -0.3142 0.0222 0.7609 0.2769 0.3879 -0.2022 -0.0529 -0.1493 0.0336 -0.0577 110 N6 2px -0.0165 0.1236 -0.1164 -0.1017 -0.0101 0.0127 -0.0271 0.0547 -0.1282 0.1956 111 N6 2px 0.0929 -0.2613 0.0094 0.0763 -0.1269 0.1010 0.0947 -0.1152 0.5453 -0.5037 112 N6 2pz 0.1086 -0.2023 -0.0394 0.0830 -0.1652 0.0361 0.0938 -0.0712 0.2171 -0.2569 113 N6 2pz -0.0902 0.3330 -0.1593 -0.2056 0.2046 -0.1033 -0.3305 0.3225 -0.8187 0.7707 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0016 -0.0517 -0.0071 0.0020 -0.0074 -0.0132 0.0026 0.0155 -0.1647 1.0250 2 FE1 1s 0.0073 0.0575 -0.0061 -0.0077 -0.0397 -0.0043 0.0157 0.0129 -0.1548 1.0495 3 FE1 1s -0.0154 -0.1876 0.0026 0.0183 0.0710 -0.0081 -0.0209 -0.0047 0.0871 -0.6587 4 FE1 1s -0.1577 1.6684 0.0019 -0.1027 -0.2775 0.0597 -0.0051 -0.1013 0.2786 0.6375 5 FE1 1s -0.6757 -0.2168 0.9568 0.1750 -0.9430 -0.0580 -0.7870 0.7668 -8.5792 0.1524 6 FE1 1s 0.0400 0.0924 0.1675 0.0324 -0.0607 0.0285 -0.1746 0.0468 -0.6661 0.1106 7 FE1 2px -0.0137 -0.0263 -0.4036 0.1164 -0.0931 1.1017 -0.3202 0.2116 0.0273 0.0022 8 FE1 2px 0.0014 -0.0116 -0.2706 0.0789 -0.0635 0.7596 -0.2216 0.1593 0.0212 0.0017 9 FE1 2px -0.0251 -0.0022 0.1535 -0.0440 0.0363 -0.4538 0.1338 -0.1251 -0.0161 -0.0012 10 FE1 2px 0.2188 -0.1048 0.6154 -0.0539 -0.0154 0.5526 -0.2340 0.3267 0.0945 -0.0016 11 FE1 2px -0.1053 0.4497 -1.1285 0.7395 0.0193 -0.8689 0.3392 3.2270 0.0523 -0.0387 12 FE1 2pz -0.0030 0.0194 -0.0375 0.2647 1.1417 -0.0535 -0.4003 -0.0557 0.0816 -0.0053 13 FE1 2pz -0.0005 0.0022 -0.0258 0.1821 0.7889 -0.0376 -0.2809 -0.0412 0.0640 -0.0112 14 FE1 2pz -0.0031 0.0229 0.0159 -0.1098 -0.4820 0.0225 0.1734 0.0302 -0.0553 0.0259 15 FE1 2pz 0.1569 -0.4196 0.0064 0.1644 0.7342 0.0665 0.0218 -0.0533 0.1974 -0.1293 16 FE1 2pz 0.1041 -1.1676 -0.4884 -0.1135 0.0866 -0.1265 0.4624 -0.1546 3.7836 -0.2209 17 FE1 3d0 -0.0014 0.0034 0.0012 0.0007 0.0038 0.0013 0.0003 -0.0010 0.0004 0.0003 18 FE1 3d0 0.0179 -0.0524 -0.0095 -0.0048 -0.0288 -0.0189 -0.0320 0.0114 -0.0114 -0.0176 19 FE1 3d0 -0.3891 1.2363 0.0146 -0.1115 -0.2267 0.1179 0.1267 -0.2448 0.3022 0.0962 20 FE1 3d1+ 0.0030 0.0042 -0.0036 -0.0024 0.0009 -0.0029 0.0013 0.0044 0.0003 0.0001 21 FE1 3d1+ -0.0467 -0.0470 0.0059 0.0191 -0.0070 0.0170 -0.0066 -0.0338 -0.0050 -0.0014 22 FE1 3d1+ 0.2584 0.0390 0.0620 -0.0301 0.0076 -0.0425 0.0174 -0.5586 -0.0213 0.0054 23 FE1 3d2+ 0.0022 -0.0024 -0.0008 -0.0010 0.0003 0.0012 -0.0003 -0.0039 -0.0010 0.0000 24 FE1 3d2+ -0.0109 0.0271 0.0110 -0.0044 -0.0006 -0.0062 0.0017 0.0151 0.0087 0.0007 25 FE1 3d2+ 0.4288 0.1059 -0.4298 0.1998 0.0328 -0.1415 0.0673 0.8416 -0.0570 -0.0106 26 FE1 4f0 -0.0006 0.0016 -0.0001 0.0015 0.0051 0.0007 0.0041 0.0007 0.0015 0.0053 27 FE1 4f1+ -0.0017 -0.0023 0.0041 -0.0023 0.0004 0.0004 -0.0003 0.0000 -0.0003 -0.0002 28 FE1 4f2+ 0.0005 0.0031 0.0003 0.0025 -0.0003 -0.0017 0.0006 0.0023 0.0003 0.0000 29 FE1 4f3+ -0.0008 -0.0016 -0.0010 -0.0006 -0.0029 -0.0004 0.0016 0.0005 0.0018 0.0033 30 FE2 1s 0.0054 -0.0383 -0.0081 0.0022 0.0051 -0.0047 0.0093 0.0175 0.1309 1.3779 31 FE2 1s -0.0158 0.0361 0.0036 0.0058 0.0192 0.0118 0.0416 0.0120 0.1205 1.4161 32 FE2 1s 0.0373 -0.1161 -0.0169 -0.0104 -0.0401 -0.0294 -0.0685 -0.0003 -0.0646 -0.8849 33 FE2 1s -0.1636 0.9721 0.1317 0.0713 0.1798 0.0834 0.0643 0.0382 -0.4593 0.7371 34 FE2 1s 0.3462 0.3515 -0.9688 -0.1872 0.7950 0.0947 1.1792 -0.6652 8.7513 -0.6174 35 FE2 1s 0.0713 -0.2105 -0.1185 -0.0419 0.0863 -0.0117 0.0604 -0.1456 0.5396 -0.0635 36 FE2 2px -0.0751 -0.0116 -0.0725 1.1568 -0.2816 -0.0992 0.0296 -0.3398 0.0080 0.0011 37 FE2 2px -0.0194 -0.0029 -0.0549 0.7895 -0.1932 -0.0716 0.0219 -0.2530 0.0061 0.0009 38 FE2 2px -0.0529 -0.0091 0.0470 -0.4582 0.1141 0.0518 -0.0173 0.1883 -0.0041 -0.0010 39 FE2 2px 0.4739 0.0628 0.4908 0.2811 -0.1055 0.0160 -0.0436 -0.6218 0.0626 0.0093 40 FE2 2px -0.1509 -0.0417 -2.4098 -0.7710 0.1003 -0.3088 0.3181 -2.4152 -0.3535 0.0165 41 FE2 2pz 0.0141 -0.0118 0.0847 0.0998 0.3851 0.3773 1.1127 -0.0090 0.0657 0.0087 42 FE2 2pz 0.0055 0.0013 0.0572 0.0683 0.2646 0.2627 0.7775 -0.0069 0.0546 0.0184 43 FE2 2pz 0.0036 -0.0219 -0.0328 -0.0414 -0.1643 -0.1641 -0.4875 0.0067 -0.0544 -0.0412 44 FE2 2pz 0.0077 0.1532 0.0435 0.1229 0.4985 0.2081 0.5743 -0.0057 0.1891 0.1571 45 FE2 2pz 0.0753 0.6919 -0.3881 -0.1331 0.2437 -0.0417 0.1393 -0.3795 4.0859 -0.0553 46 FE2 3d0 -0.0004 0.0023 -0.0008 -0.0005 -0.0024 -0.0017 -0.0037 0.0006 -0.0016 -0.0022 47 FE2 3d0 0.0089 -0.0371 -0.0010 0.0090 0.0412 0.0065 0.0078 -0.0042 0.0064 -0.0036 48 FE2 3d0 -0.1787 0.3419 0.1244 0.0512 0.0833 0.0379 0.1474 0.0712 -0.0502 0.1665 49 FE2 3d1+ -0.0040 -0.0005 0.0011 0.0008 -0.0002 0.0033 -0.0012 0.0013 0.0000 0.0001 50 FE2 3d1+ 0.0264 0.0026 0.0061 -0.0140 0.0024 -0.0185 0.0059 -0.0184 0.0013 0.0000 51 FE2 3d1+ 0.2634 0.1499 -0.5160 -0.0294 0.0120 -0.2030 0.1139 -0.5705 -0.0589 0.0047 52 FE2 3d2+ -0.0009 -0.0003 0.0028 0.0013 -0.0004 0.0001 -0.0001 0.0029 -0.0006 0.0000 53 FE2 3d2+ 0.0050 0.0064 -0.0072 -0.0107 0.0035 -0.0047 0.0020 -0.0115 0.0040 0.0002 54 FE2 3d2+ 0.1219 -0.1090 -0.5833 -0.0969 -0.0235 -0.0507 0.0637 -0.6475 -0.0976 0.0041 55 FE2 4f0 0.0008 -0.0027 0.0001 0.0010 0.0043 0.0000 -0.0008 -0.0004 0.0021 -0.0031 56 FE2 4f1+ -0.0026 -0.0001 0.0028 0.0009 -0.0003 -0.0015 0.0002 -0.0015 0.0004 0.0000 57 FE2 4f2+ 0.0005 0.0010 0.0025 0.0025 -0.0004 -0.0015 0.0003 0.0023 0.0008 0.0000 58 FE2 4f3+ 0.0005 -0.0021 0.0002 0.0003 0.0008 0.0009 0.0030 0.0003 -0.0019 0.0026 59 H1 1s 0.1137 0.2559 0.0648 0.0167 -0.0209 0.0359 -0.0007 -0.0037 0.0101 0.0035 60 H1 1s -0.6731 -1.5920 -1.1002 0.0565 0.1115 -0.3251 0.0547 0.1840 -0.1345 -0.1552 61 H23 1s -0.2527 0.3786 -0.0227 -0.0294 -0.0184 -0.0016 0.0347 -0.0254 0.0049 0.0057 62 H23 1s 1.5631 -2.5061 0.8253 0.0250 0.1358 0.0681 -0.3555 0.0081 0.0599 -0.2872 63 O1 1s -0.1383 0.0533 0.2037 -0.0290 -0.0088 0.0421 -0.0367 -0.0408 0.0206 -0.0488 64 O1 1s -0.3206 0.3373 0.7412 -0.1125 0.0048 0.1061 -0.1362 -0.1568 0.0876 -0.1330 65 O1 2px -0.0106 -0.0261 -0.0139 0.0194 -0.0097 0.0165 -0.0029 0.0036 -0.0029 -0.0148 66 O1 2px 0.1163 0.3244 0.1428 -0.0656 -0.0073 0.0017 0.0574 -0.0244 0.0296 0.1485 67 O1 2px 0.6412 1.4625 2.9073 -0.0703 -0.1993 0.9259 -0.3328 -0.6392 0.3162 0.2186 68 O1 2pz -0.0096 0.0004 0.0099 0.0007 0.0052 0.0019 -0.0004 0.0075 -0.0012 -0.0033 69 O1 2pz 0.0503 -0.0010 -0.0298 0.0476 0.0036 -0.0488 0.0418 -0.0721 0.0379 0.0172 70 O1 2pz -0.2092 0.2632 -0.4053 -0.3686 0.0432 0.1616 0.1086 -1.6672 0.4225 -0.0437 71 O1 3d0 -0.0085 0.0096 -0.0010 -0.0018 -0.0058 0.0018 0.0076 0.0048 -0.0011 0.0016 72 O1 3d1+ -0.0002 0.0044 0.0102 0.0024 -0.0012 -0.0091 -0.0056 0.0276 -0.0010 -0.0051 73 O1 3d2+ 0.0037 -0.0251 0.0013 0.0020 -0.0028 0.0060 -0.0056 0.0000 -0.0016 -0.0091 74 O23 1s 0.0369 0.1734 -0.1809 0.0160 -0.0229 -0.0384 0.0059 0.0036 -0.0140 -0.0994 75 O23 1s -0.0568 0.7614 -0.6618 0.0886 -0.0249 -0.0984 -0.0241 0.0271 -0.0192 -0.2752 76 O23 2px 0.0075 0.0203 0.0135 0.0114 0.0000 0.0169 -0.0076 -0.0099 0.0018 0.0149 77 O23 2px 0.0269 -0.2442 -0.1301 -0.0314 0.0378 -0.1191 -0.0218 0.0793 -0.0136 -0.1482 78 O23 2px 1.6154 -1.5623 2.6808 0.0200 0.0202 0.7985 -0.6568 -0.5720 0.1541 -0.1794 79 O23 2py -0.0277 0.0288 -0.0220 0.0189 0.0050 0.0118 -0.0054 0.0064 -0.0011 0.0252 80 O23 2py 0.2912 -0.4136 0.1813 -0.0378 0.0298 -0.0297 -0.1211 -0.0370 0.0157 -0.2521 81 O23 2py 1.0258 -2.3222 1.4969 0.0156 0.1427 0.2900 -0.5377 -0.2110 0.1426 -0.3316 82 O23 2pz 0.0199 0.0046 -0.0110 0.0037 0.0089 -0.0014 0.0034 -0.0043 -0.0016 -0.0066 83 O23 2pz -0.1335 -0.0354 0.0339 -0.0455 0.0398 0.0746 0.0205 0.0372 0.0679 0.0349 84 O23 2pz 0.4687 0.9742 0.1630 0.2717 0.1419 0.0413 0.1867 1.2781 1.1567 -0.1380 85 O23 3d2- 0.0086 -0.0426 0.0193 -0.0066 -0.0002 -0.0074 -0.0052 -0.0001 -0.0044 -0.0156 86 O23 3d1- -0.0030 0.0036 0.0114 -0.0041 0.0047 0.0062 0.0101 0.0175 0.0079 0.0087 87 O23 3d0 0.0061 0.0139 0.0059 -0.0022 -0.0119 0.0054 0.0135 -0.0054 -0.0012 0.0034 88 O23 3d1+ 0.0093 0.0037 0.0053 0.0143 0.0025 -0.0137 0.0111 0.0185 0.0029 0.0048 89 O23 3d2+ -0.0083 0.0131 0.0397 -0.0060 0.0030 0.0087 -0.0019 -0.0057 0.0009 0.0090 90 N12 1s -0.0287 0.0761 -0.0428 0.0124 -0.0431 -0.0455 0.0274 0.1533 0.1549 0.0005 91 N12 2px 0.3177 0.0478 -0.1103 0.0382 -0.0011 -0.0084 0.0019 0.1261 0.0049 0.0011 92 N12 2px -0.8534 -0.0571 0.5986 -0.1705 0.0377 0.1634 -0.0557 -0.6687 0.0230 0.0363 93 N12 2py -0.0169 -0.0816 0.0236 -0.0035 0.0058 -0.0044 -0.0126 0.0182 0.0169 0.0030 94 N12 2py 0.1218 0.4402 -0.0681 0.0080 0.0720 0.1156 0.0284 -0.1391 -0.0387 0.0554 95 N12 2pz -0.2071 0.0747 -0.0278 0.0091 0.0108 -0.0189 0.0220 0.0131 0.1013 0.0020 96 N12 2pz 0.5848 -0.2957 0.2302 -0.0477 0.0711 0.1774 -0.1786 -0.1869 -0.5536 0.0330 97 N3 1s 0.0493 -0.0220 0.0172 -0.0361 -0.0339 0.0312 -0.0009 -0.1460 0.0954 -0.0002 98 N3 2px 0.1020 0.1611 -0.0256 0.0027 -0.0171 0.0260 0.0022 0.0317 0.0089 0.0009 99 N3 2px -0.1447 -0.5432 0.2022 -0.0588 -0.0239 0.0422 -0.0657 -0.2422 -0.0160 -0.0401 100 N3 2pz 0.0630 0.0277 0.0139 -0.0192 -0.0092 0.0224 -0.0022 -0.0646 0.0626 0.0009 101 N3 2pz -0.0234 -0.0078 -0.1590 0.1313 0.0752 -0.1774 0.0181 0.3864 -0.3069 0.0112 102 N45 1s 0.0317 0.0719 -0.0861 -0.0369 0.0295 -0.0001 0.0420 -0.1229 -0.1782 0.0102 103 N45 2px 0.4800 0.0379 -0.1539 0.0077 -0.0070 -0.0260 0.0148 -0.1110 -0.0263 0.0023 104 N45 2px -1.0455 -0.0137 0.7518 0.0249 -0.0142 0.0998 -0.1288 0.4775 0.1330 0.0456 105 N45 2py 0.0131 -0.0092 0.0166 0.0016 0.0090 -0.0058 -0.0045 0.0028 -0.0326 0.0025 106 N45 2py -0.0250 0.0622 0.0739 0.0571 -0.1006 0.0062 -0.0841 0.0296 0.1237 0.0823 107 N45 2pz 0.3101 0.0168 0.0093 0.0202 0.0156 -0.0024 0.0192 0.0093 0.0747 -0.0038 108 N45 2pz -0.7353 -0.0544 -0.1548 -0.1166 0.0004 0.0341 0.0630 -0.0979 -0.5000 -0.0228 109 N6 1s -0.0074 0.0328 0.1346 0.0540 0.0017 0.0343 -0.0068 0.1221 -0.0665 0.0041 110 N6 2px 0.2140 0.0587 -0.0652 0.0038 -0.0037 -0.0223 0.0166 -0.0455 0.0150 -0.0013 111 N6 2px -0.3902 -0.1811 0.4143 0.0774 0.0191 0.1219 -0.0351 0.2119 -0.0210 -0.0480 112 N6 2pz -0.2843 -0.0764 -0.0310 -0.0215 0.0121 0.0134 0.0091 -0.0276 0.0252 -0.0020 113 N6 2pz 0.6408 0.1946 0.2828 0.1575 -0.0319 -0.0140 0.0080 0.2006 -0.1804 -0.0117 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.3729 0.0414 0.0739 2 FE1 1s -1.4366 0.0512 0.0953 3 FE1 1s 0.9409 -0.0507 -0.0883 4 FE1 1s -1.0200 0.1550 0.3920 5 FE1 1s 2.0145 3.2598 -7.3742 6 FE1 1s -0.1427 0.0431 -5.0710 7 FE1 2px -0.0058 -0.0037 0.0035 8 FE1 2px -0.0049 -0.0033 0.0029 9 FE1 2px 0.0044 0.0035 -0.0024 10 FE1 2px -0.0154 0.0014 0.0334 11 FE1 2px -0.0150 -0.2111 -0.0110 12 FE1 2pz -0.0069 -0.0413 0.0007 13 FE1 2pz 0.0046 -0.0345 0.0004 14 FE1 2pz -0.0334 0.0329 -0.0014 15 FE1 2pz 0.4963 -0.0911 0.1089 16 FE1 2pz -0.4511 -1.1579 3.9292 17 FE1 3d0 0.0091 0.0002 -0.0007 18 FE1 3d0 -0.0504 -0.0073 -0.0010 19 FE1 3d0 -0.3778 0.1444 0.2587 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0024 0.0026 0.0009 22 FE1 3d1+ 0.0061 0.0479 -0.0104 23 FE1 3d2+ 0.0001 0.0004 -0.0007 24 FE1 3d2+ -0.0014 -0.0030 0.0039 25 FE1 3d2+ 0.0017 -0.0179 -0.0368 26 FE1 4f0 0.0010 -0.0010 0.0001 27 FE1 4f1+ 0.0003 0.0004 0.0003 28 FE1 4f2+ 0.0000 -0.0001 -0.0001 29 FE1 4f3+ -0.0042 -0.0009 0.0008 30 FE2 1s 1.0263 -0.0213 -0.0246 31 FE2 1s 1.0776 -0.0211 -0.0371 32 FE2 1s -0.7057 0.0076 0.0406 33 FE2 1s 0.8052 0.1900 -0.4491 34 FE2 1s -1.8765 -1.2096 7.6770 35 FE2 1s 0.0793 -2.0003 4.7491 36 FE2 2px 0.0008 0.0039 0.0029 37 FE2 2px 0.0007 0.0035 0.0024 38 FE2 2px -0.0008 -0.0039 -0.0018 39 FE2 2px -0.0023 0.0421 0.0176 40 FE2 2px 0.0424 0.0671 -0.0623 41 FE2 2pz -0.0085 0.0080 0.0106 42 FE2 2pz -0.0009 0.0050 0.0106 43 FE2 2pz -0.0181 0.0009 -0.0158 44 FE2 2pz 0.3843 -0.1350 0.1310 45 FE2 2pz -0.5810 -1.1605 4.2480 46 FE2 3d0 -0.0106 0.0004 0.0022 47 FE2 3d0 0.0657 -0.0127 -0.0142 48 FE2 3d0 0.3256 0.2164 -0.1039 49 FE2 3d1+ 0.0000 0.0008 -0.0004 50 FE2 3d1+ -0.0002 -0.0037 0.0023 51 FE2 3d1+ 0.0065 0.0323 -0.0115 52 FE2 3d2+ 0.0002 0.0002 -0.0006 53 FE2 3d2+ -0.0013 -0.0011 0.0033 54 FE2 3d2+ 0.0162 0.0076 -0.0252 55 FE2 4f0 0.0039 0.0002 0.0001 56 FE2 4f1+ 0.0000 0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0000 0.0001 58 FE2 4f3+ 0.0015 -0.0010 -0.0008 59 H1 1s -0.0001 0.0127 -0.0015 60 H1 1s 0.0378 -0.1706 -0.0387 61 H23 1s 0.0025 0.0228 -0.0083 62 H23 1s 0.0281 -0.2702 0.0223 63 O1 1s 0.0046 -0.0225 -0.0014 64 O1 1s 0.0286 -0.0373 0.0022 65 O1 2px 0.0019 0.0048 -0.0017 66 O1 2px -0.0417 -0.0063 0.0191 67 O1 2px -0.0556 0.4697 0.1168 68 O1 2pz -0.0083 0.0018 0.0022 69 O1 2pz 0.0963 -0.0125 -0.0129 70 O1 2pz -0.3651 -0.0842 0.5964 71 O1 3d0 -0.0045 -0.0007 -0.0003 72 O1 3d1+ -0.0206 0.0026 -0.0021 73 O1 3d2+ 0.0015 -0.0015 -0.0015 74 O23 1s 0.0130 -0.0567 -0.0197 75 O23 1s 0.0719 -0.1185 -0.0562 76 O23 2px -0.0015 -0.0033 0.0002 77 O23 2px 0.0380 -0.0029 -0.0083 78 O23 2px 0.0032 -0.2594 -0.0134 79 O23 2py -0.0022 -0.0079 0.0012 80 O23 2py 0.0598 0.0122 -0.0126 81 O23 2py 0.0155 -0.6121 0.0146 82 O23 2pz -0.0166 0.0030 0.0050 83 O23 2pz 0.1888 -0.0239 -0.0299 84 O23 2pz -0.7744 -0.3442 1.2338 85 O23 3d2- 0.0030 -0.0027 -0.0035 86 O23 3d1- 0.0346 -0.0079 0.0047 87 O23 3d0 -0.0089 0.0000 -0.0001 88 O23 3d1+ 0.0198 -0.0032 0.0017 89 O23 3d2+ -0.0010 0.0038 0.0002 90 N12 1s -0.0388 -0.0994 -0.0021 91 N12 2px -0.0060 -0.0237 -0.0173 92 N12 2px -0.0389 0.1438 0.1237 93 N12 2py -0.0059 -0.0370 -0.0255 94 N12 2py -0.0787 0.2207 0.1654 95 N12 2pz -0.0102 -0.0420 0.0095 96 N12 2pz 0.0038 0.1887 -0.1539 97 N3 1s -0.0189 -0.0449 0.0074 98 N3 2px -0.0026 0.0132 0.0103 99 N3 2px 0.0630 -0.0812 -0.0864 100 N3 2pz -0.0086 -0.0232 0.0068 101 N3 2pz 0.0104 0.0851 -0.0911 102 N45 1s 0.0381 -0.0687 -0.0284 103 N45 2px 0.0024 -0.0254 0.0054 104 N45 2px 0.0359 0.1558 -0.0301 105 N45 2py 0.0015 -0.0413 0.0120 106 N45 2py 0.0810 0.2487 -0.0738 107 N45 2pz -0.0099 0.0046 0.0212 108 N45 2pz 0.0342 0.0357 -0.2274 109 N6 1s 0.0165 -0.0362 -0.0133 110 N6 2px -0.0010 0.0258 -0.0085 111 N6 2px -0.0488 -0.1496 0.0532 112 N6 2pz -0.0033 -0.0016 0.0120 113 N6 2pz 0.0083 0.0296 -0.1104 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9892 1.9879 1.9871 1.9851 1.9736 1.9708 1.9706 1.9659 1.0103 1 FE1 2py 0.0683 0.0293 -0.0091 0.0809 0.0001 -0.0088 0.0037 0.0145 0.0062 -0.0003 2 FE1 2py 0.4489 0.1933 -0.0599 0.5385 0.0007 -0.0605 0.0255 0.1000 0.0431 -0.0020 3 FE1 2py 0.2326 0.0992 -0.0131 0.3065 -0.0032 -0.0235 0.0122 0.0483 0.0163 0.0013 4 FE1 2py 0.0265 -0.0158 0.0028 -0.0041 0.0350 0.0089 -0.0144 -0.0547 -0.0733 0.0270 5 FE1 2py 0.1370 0.0855 -0.1146 -0.1881 -0.0520 -0.0104 0.0021 0.0019 0.0208 -0.0156 6 FE1 3d2- 0.0083 0.0074 -0.0250 -0.0173 -0.0011 0.0208 0.0122 0.0522 0.0249 -0.3556 7 FE1 3d2- 0.0184 0.0117 -0.0262 -0.0275 -0.0045 0.0197 0.0071 0.0301 0.0185 -0.1148 8 FE1 3d2- 0.0412 -0.0059 -0.0575 -0.0498 0.0677 -0.0505 0.0020 0.0075 -0.0052 0.0016 9 FE1 3d1- 0.0095 0.0140 -0.0341 -0.0261 -0.0023 -0.0343 0.0127 0.0515 0.0104 0.5055 10 FE1 3d1- 0.0248 0.0204 -0.0386 -0.0408 -0.0052 -0.0246 0.0066 0.0259 0.0141 0.1626 11 FE1 3d1- 0.1161 0.0768 -0.0919 -0.1644 -0.0634 -0.0003 0.0102 0.0364 0.0620 -0.0482 12 FE1 4f3- 0.0003 0.0001 -0.0002 -0.0003 -0.0001 0.0000 0.0019 -0.0004 0.0000 -0.0001 13 FE1 4f2- 0.0012 0.0001 0.0005 -0.0003 0.0000 -0.0012 -0.0005 -0.0023 -0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0015 0.0008 -0.0033 0.0000 0.0010 -0.0003 -0.0013 0.0011 -0.0003 15 FE2 2py 0.0203 -0.0849 -0.0337 0.0102 -0.0616 -0.0070 -0.0002 0.0005 -0.0161 0.0006 16 FE2 2py 0.1339 -0.5616 -0.2240 0.0681 -0.4144 -0.0483 -0.0013 0.0034 -0.1121 0.0043 17 FE2 2py 0.0674 -0.2845 -0.1027 0.0358 -0.2202 -0.0153 0.0006 0.0025 -0.0385 -0.0057 18 FE2 2py 0.0439 -0.0256 -0.0221 -0.0418 0.0578 0.0337 0.0019 0.0311 0.1465 -0.0199 19 FE2 2py -0.0002 -0.1168 -0.0449 0.0441 0.2410 -0.0301 -0.0082 -0.0248 -0.0122 0.0304 20 FE2 3d2- 0.0017 -0.0129 -0.0160 0.0067 0.0416 0.0395 -0.0028 0.0057 -0.0885 0.0793 21 FE2 3d2- -0.0003 -0.0172 -0.0143 0.0090 0.0455 0.0279 -0.0020 0.0015 -0.0559 0.0268 22 FE2 3d2- 0.0619 0.0007 -0.0641 -0.0708 0.0460 0.0115 -0.0022 0.0124 -0.0268 0.0016 23 FE2 3d1- 0.0030 0.0202 0.0318 -0.0075 -0.0659 0.0512 -0.0007 -0.0111 0.1011 0.6437 24 FE2 3d1- 0.0015 0.0287 0.0305 -0.0091 -0.0759 0.0339 0.0012 -0.0017 0.0596 0.1373 25 FE2 3d1- 0.0326 0.0956 0.0069 -0.0745 -0.1800 0.0513 0.0014 0.0350 0.0802 -0.0705 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0016 -0.0003 0.0000 -0.0001 27 FE2 4f2- -0.0005 0.0011 -0.0002 0.0001 -0.0011 0.0014 0.0001 0.0009 -0.0019 0.0000 28 FE2 4f1- 0.0005 -0.0006 0.0003 0.0000 0.0002 0.0007 -0.0003 -0.0014 0.0004 -0.0008 29 H23 1s -0.0457 0.0296 -0.1455 0.0441 0.0029 0.0833 -0.0600 -0.2788 0.1415 -0.0053 30 H23 1s -0.0825 0.0164 0.0761 0.0972 -0.1114 0.0401 -0.0275 -0.1087 0.0604 -0.0127 31 O1 2py 0.0278 -0.0146 0.0035 -0.0048 0.0086 0.4547 0.3687 0.0490 -0.0620 0.0081 32 O1 2py 0.0118 -0.0136 0.0119 0.0100 0.0013 0.3769 0.3125 0.0418 -0.0569 0.0124 33 O1 2py -0.0819 0.0122 0.0969 0.0916 -0.1072 0.0943 0.0888 0.0099 -0.0119 -0.0016 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0002 -0.0001 0.0010 0.0038 0.0010 -0.0010 0.0011 35 O1 3d1- 0.0003 0.0008 0.0001 -0.0001 -0.0005 -0.0018 -0.0015 -0.0002 0.0004 -0.0011 36 O23 1s 0.2795 -0.1569 0.5139 -0.1512 0.0271 -0.0213 -0.0175 -0.0838 0.0559 -0.0181 37 O23 1s -0.3989 0.2019 -0.5364 0.2477 -0.1124 0.0854 0.0339 0.1757 -0.0849 0.0173 38 O23 2px -0.0372 0.0162 0.0306 -0.0117 -0.0118 -0.4649 0.6501 0.0487 -0.1296 0.0091 39 O23 2px -0.0425 0.0217 0.0209 -0.0008 -0.0273 -0.3810 0.5446 0.0415 -0.1050 0.0006 40 O23 2px 0.0150 0.0073 -0.0056 -0.0257 0.0028 -0.0914 0.1417 -0.0094 -0.0231 -0.0070 41 O23 2py -0.0118 0.0012 0.0522 -0.0275 -0.0044 0.0701 -0.2282 0.6576 -0.2807 0.0305 42 O23 2py -0.0519 0.0146 0.0573 0.0196 -0.0498 0.0617 -0.1937 0.5525 -0.2394 0.0251 43 O23 2py -0.1354 0.0232 0.1766 0.1411 -0.1875 0.0305 -0.0621 0.1214 -0.0482 -0.0152 44 O23 2pz -0.0509 -0.0688 -0.0433 0.0079 0.0267 -0.0342 0.1049 0.3605 0.6985 -0.0647 45 O23 2pz -0.0534 -0.0900 -0.0293 0.0327 0.0703 -0.0418 0.0862 0.2868 0.5621 -0.0523 46 O23 2pz 0.1089 0.1340 -0.0697 -0.1835 -0.2112 0.0450 0.0293 0.1047 0.1336 -0.0646 47 O23 3d2- -0.0099 0.0053 -0.0171 0.0059 -0.0012 0.0069 -0.0070 -0.0124 0.0067 0.0011 48 O23 3d1- -0.0023 -0.0047 0.0007 0.0022 0.0037 -0.0006 0.0010 -0.0036 0.0005 0.0025 49 O23 3d0 0.0011 0.0001 0.0081 -0.0022 -0.0017 -0.0022 0.0022 0.0126 -0.0120 -0.0009 50 O23 3d1+ -0.0019 -0.0037 -0.0001 0.0014 0.0028 0.0020 -0.0030 0.0001 0.0010 0.0026 51 O23 3d2+ 0.0046 -0.0026 0.0101 -0.0036 0.0005 -0.0032 -0.0035 0.0116 -0.0049 0.0007 52 N12 1s 0.0728 0.0349 -0.0639 -0.0939 -0.0058 -0.0109 0.0018 0.0056 0.0080 -0.0058 53 N12 2px -0.1817 -0.0856 0.1597 0.2386 0.0117 0.0274 -0.0012 -0.0117 -0.0168 0.0117 54 N12 2px -0.1835 -0.0853 0.1673 0.2424 0.0027 0.0347 -0.0097 -0.0151 -0.0172 0.0245 55 N12 2py -0.3094 -0.1458 0.2736 0.4071 0.0199 0.0455 -0.0090 -0.0232 -0.0342 0.0291 56 N12 2py -0.3934 -0.1847 0.3394 0.5142 0.0275 0.0523 -0.0051 -0.0215 -0.0393 0.0543 57 N12 2pz -0.2587 -0.1215 0.2274 0.3393 0.0164 0.0323 -0.0057 -0.0182 -0.0241 0.0267 58 N12 2pz -0.3071 -0.1500 0.2673 0.4067 0.0351 0.0416 -0.0091 -0.0279 -0.0539 0.0480 59 N3 2py 0.0024 0.0011 -0.0013 -0.0027 -0.0002 -0.0008 0.0008 -0.0024 -0.0025 0.0044 60 N3 2py -0.0380 -0.0197 0.0243 0.0476 0.0130 -0.0030 -0.0015 0.0053 -0.0033 0.0055 61 N45 1s 0.0121 -0.0552 -0.0334 0.0068 0.1203 -0.0118 -0.0012 -0.0045 -0.0149 0.0151 62 N45 2px -0.0312 0.1355 0.0829 -0.0146 -0.3033 0.0287 0.0047 0.0083 0.0307 -0.0406 63 N45 2px -0.0461 0.1248 0.0940 0.0059 -0.2902 0.0153 0.0062 0.0062 0.0371 -0.0456 64 N45 2py -0.0533 0.2311 0.1416 -0.0254 -0.5189 0.0465 0.0036 0.0180 0.0609 -0.0737 65 N45 2py -0.0699 0.3006 0.1769 -0.0334 -0.6624 0.0552 0.0038 0.0249 0.0621 -0.1103 66 N45 2pz 0.0442 -0.1900 -0.1161 0.0204 0.4249 -0.0325 -0.0033 -0.0111 -0.0451 0.0611 67 N45 2pz 0.0272 -0.2103 -0.1099 0.0478 0.4609 -0.0686 -0.0043 -0.0357 -0.0728 0.0890 68 N6 2py 0.0004 -0.0021 -0.0012 0.0001 0.0040 -0.0016 0.0017 0.0008 0.0036 -0.0015 69 N6 2py 0.0057 0.0374 0.0048 -0.0208 -0.0705 0.0138 0.0009 0.0058 -0.0032 -0.0145 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0058 0.9992 0.9947 0.0217 0.0193 0.0183 0.0136 0.0092 0.0070 0.0063 1 FE1 2py 0.0009 -0.0018 0.0008 0.0070 0.0090 0.0172 -0.0001 0.0382 0.0035 -0.0306 2 FE1 2py 0.0067 -0.0130 0.0058 0.0567 0.0741 0.1415 -0.0009 0.3388 0.0318 -0.2859 3 FE1 2py -0.0048 0.0019 -0.0018 -0.0191 -0.0023 -0.0331 0.0008 -0.1999 -0.0301 0.2241 4 FE1 2py -0.0037 0.0448 0.0124 0.0104 -0.2131 -0.3643 0.0047 -0.4254 0.0623 0.5978 5 FE1 2py 0.0337 -0.0464 0.0155 0.0167 0.0340 0.0255 0.0027 -0.0584 0.1525 -0.1016 6 FE1 3d2- -0.5146 0.5143 0.3550 0.0889 -0.0055 -0.0091 -0.0035 -0.1767 -0.1962 -0.3692 7 FE1 3d2- -0.1534 0.1490 0.1091 -0.0664 -0.0220 -0.0075 0.0029 0.2350 0.2589 0.7297 8 FE1 3d2- 0.0489 -0.0178 0.0370 0.0714 0.0358 0.0541 -0.0054 0.0845 0.1352 -0.0250 9 FE1 3d1- -0.3673 0.3689 -0.5057 -0.0616 0.0510 -0.0252 0.0029 -0.0824 0.4300 -0.2662 10 FE1 3d1- -0.1128 0.1093 -0.1626 0.0275 -0.0766 0.0114 -0.0036 0.1234 -0.7845 0.6012 11 FE1 3d1- 0.0498 -0.0947 0.0010 -0.0503 0.1327 0.1930 -0.0003 0.0864 -0.0772 -0.2905 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0002 0.0109 0.0001 -0.0002 -0.0002 13 FE1 4f2- -0.0004 0.0002 0.0000 0.0049 0.0011 0.0023 0.0000 -0.0042 0.0038 -0.0007 14 FE1 4f1- 0.0000 -0.0004 0.0002 -0.0029 0.0032 0.0060 0.0002 -0.0015 0.0123 -0.0061 15 FE2 2py 0.0002 0.0007 0.0016 0.0184 -0.0058 -0.0192 0.0001 0.0283 0.0219 0.0128 16 FE2 2py 0.0018 0.0049 0.0117 0.1476 -0.0465 -0.1563 0.0012 0.2457 0.1963 0.1169 17 FE2 2py -0.0048 -0.0023 -0.0046 -0.0389 0.0151 0.0400 0.0014 -0.1512 -0.1428 -0.0877 18 FE2 2py 0.0159 -0.0425 -0.0245 -0.3737 0.1319 0.5101 -0.0277 -0.3414 -0.3829 -0.3742 19 FE2 2py 0.0219 0.0363 0.0290 0.0590 -0.0260 0.0125 -0.0096 -0.0987 0.0138 0.0197 20 FE2 3d2- -0.6412 -0.6379 0.0740 0.0584 0.0255 0.1078 0.0011 -0.1253 0.0280 0.1973 21 FE2 3d2- -0.1399 -0.1332 0.0235 -0.0564 -0.0238 -0.1067 -0.0011 0.1911 -0.0751 -0.3584 22 FE2 3d2- 0.0464 -0.0048 0.0233 -0.0485 -0.0055 -0.1258 -0.0127 0.1118 0.0935 -0.1225 23 FE2 3d1- 0.0798 0.0788 0.6377 0.0785 -0.0118 -0.0041 -0.0030 0.1049 -0.1977 -0.0702 24 FE2 3d1- 0.0106 0.0081 0.1319 -0.0624 0.0149 0.0063 0.0052 -0.1748 0.3752 0.1654 25 FE2 3d1- -0.0119 -0.0769 -0.0624 -0.2431 0.0727 0.1920 -0.0234 -0.0068 -0.0876 -0.2566 26 FE2 4f3- -0.0001 -0.0001 -0.0001 0.0001 0.0000 0.0001 0.0090 0.0000 -0.0001 -0.0001 27 FE2 4f2- 0.0010 0.0008 0.0001 -0.0039 -0.0002 -0.0037 0.0001 0.0089 -0.0006 -0.0049 28 FE2 4f1- -0.0002 0.0001 -0.0005 -0.0009 -0.0019 -0.0036 0.0002 -0.0072 0.0130 -0.0025 29 H23 1s -0.0382 0.0139 -0.0415 -0.0373 -0.5238 0.2356 -0.0058 0.1767 -0.1032 -0.0184 30 H23 1s -0.0774 0.0251 -0.0653 -0.0952 -0.6530 0.2724 -0.0153 0.1440 -0.0577 0.0126 31 O1 2py 0.0466 0.0168 -0.0648 0.6215 -0.0383 0.2471 -0.5502 -0.1988 0.0557 0.0182 32 O1 2py 0.0381 0.0163 -0.0620 -0.3590 0.0354 -0.1778 0.5193 0.2452 -0.1570 -0.0467 33 O1 2py -0.0412 0.0115 -0.0430 -0.1726 0.0178 -0.0899 0.3469 0.1902 -0.1793 0.0344 34 O1 3d2- 0.0008 -0.0002 -0.0015 0.0122 0.0079 -0.0031 0.0423 0.0579 -0.1170 -0.0215 35 O1 3d1- -0.0006 0.0007 0.0008 0.0118 -0.0046 -0.0069 -0.0052 -0.0027 0.0729 0.1444 36 O23 1s -0.0856 0.0266 -0.0592 0.1945 -0.3345 0.1442 -0.0013 1.1104 -0.0516 -0.0662 37 O23 1s 0.1370 -0.0548 0.0743 -0.1454 0.2583 -0.0587 -0.0066 0.2388 0.1146 -0.1752 38 O23 2px 0.0073 -0.0261 0.1029 -0.7328 -0.4800 -0.0121 -0.9123 0.0004 0.1000 -0.0704 39 O23 2px 0.0197 -0.0327 0.1007 0.3600 0.0744 0.1381 0.8517 -0.0900 0.1062 -0.0193 40 O23 2px 0.0337 -0.0132 0.0331 0.2007 -0.0146 0.0627 0.5511 0.0191 0.1022 -0.0275 41 O23 2py 0.1073 -0.0103 0.0474 0.0243 -0.9251 0.4846 0.5261 -0.4140 0.2589 -0.1029 42 O23 2py 0.1116 -0.0221 0.0495 -0.1252 0.2096 -0.1286 -0.5004 0.3543 -0.0959 -0.1020 43 O23 2py -0.0255 -0.0038 -0.0297 -0.0597 0.0358 -0.0738 -0.3352 0.4434 -0.1853 0.0073 44 O23 2pz -0.0126 -0.1705 -0.0721 0.3161 -0.4922 -1.0275 -0.0100 -0.1514 -0.0660 -0.2610 45 O23 2pz 0.0042 -0.1548 -0.0543 -0.0928 0.2894 0.5455 0.0130 0.1275 0.1448 0.0578 46 O23 2pz 0.0279 -0.1171 -0.0257 -0.1900 0.2417 0.2351 0.0158 0.1734 0.1784 0.0160 47 O23 3d2- -0.0035 0.0026 -0.0042 0.0030 -0.0540 0.0214 -0.0438 0.1243 -0.1825 0.0213 48 O23 3d1- -0.0039 0.0061 0.0003 0.0046 -0.0133 -0.0118 0.0053 -0.0255 0.0040 0.1261 49 O23 3d0 0.0015 0.0001 0.0044 -0.0042 0.0326 -0.0454 0.0001 0.1023 0.2148 -0.0342 50 O23 3d1+ -0.0016 0.0025 -0.0008 -0.0124 -0.0014 0.0022 -0.0113 -0.0120 -0.0825 -0.0948 51 O23 3d2+ 0.0031 -0.0017 0.0009 0.0117 0.0422 -0.0168 -0.0697 -0.0018 -0.0291 -0.0353 52 N12 1s 0.0115 -0.0151 0.0060 0.0147 0.0062 0.0234 -0.0002 0.0377 0.0093 -0.0244 53 N12 2px -0.0380 0.0454 -0.0129 -0.0345 -0.0156 -0.0474 0.0104 -0.0529 -0.0169 0.1164 54 N12 2px -0.0640 0.0646 -0.0355 -0.0353 -0.0524 -0.0507 -0.0176 -0.0303 -0.1713 0.2367 55 N12 2py -0.0633 0.0773 -0.0300 -0.0513 -0.0391 -0.0985 -0.0050 -0.1208 -0.0832 0.1896 56 N12 2py -0.1235 0.1430 -0.0546 -0.0364 -0.0804 -0.0891 0.0100 0.0815 -0.2298 0.4884 57 N12 2pz -0.0516 0.0613 -0.0275 -0.0308 -0.0256 -0.0625 0.0003 -0.0962 -0.0810 0.1417 58 N12 2pz -0.0985 0.1243 -0.0370 -0.0254 -0.1042 -0.1394 0.0002 0.0146 -0.1450 0.4623 59 N3 2py 0.0013 -0.0007 -0.0038 0.0042 -0.0058 -0.0079 0.0054 -0.0145 -0.0250 -0.0061 60 N3 2py -0.0064 0.0149 0.0034 0.0080 0.0078 0.0017 -0.0104 0.0677 0.0331 0.0365 61 N45 1s 0.0106 0.0132 0.0170 0.0323 -0.0124 -0.0222 0.0003 0.0295 0.0571 0.0326 62 N45 2px -0.0341 -0.0376 -0.0452 -0.0677 0.0202 0.0372 0.0087 -0.0392 -0.1216 -0.0899 63 N45 2px -0.0455 -0.0353 -0.0561 -0.0126 0.0135 0.0748 0.0095 -0.0166 -0.0875 -0.0005 64 N45 2py -0.0546 -0.0634 -0.0813 -0.1184 0.0449 0.0930 -0.0067 -0.0828 -0.2237 -0.1420 65 N45 2py -0.0847 -0.0987 -0.1192 -0.0828 0.0202 0.0564 -0.0095 0.1087 -0.1043 -0.1261 66 N45 2pz 0.0439 0.0487 0.0656 0.0756 -0.0297 -0.0668 0.0010 0.0700 0.1776 0.1046 67 N45 2pz 0.0582 0.0878 0.0931 0.1959 -0.0501 -0.1055 0.0141 -0.0618 0.1232 0.2011 68 N6 2py 0.0023 0.0010 -0.0013 0.0000 0.0048 0.0141 0.0052 -0.0079 -0.0069 0.0069 69 N6 2py -0.0025 -0.0178 -0.0099 -0.0300 -0.0020 -0.0384 -0.0013 0.0686 0.0210 -0.0644 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0057 0.0055 0.0047 0.0039 0.0038 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0398 0.0147 -0.0407 -0.0311 0.0047 -0.0131 -0.0006 -0.0017 0.0000 -0.0303 2 FE1 2py 0.3744 0.1363 -0.3964 -0.3109 0.0460 -0.1295 -0.0046 -0.0077 0.0014 -0.3329 3 FE1 2py -0.3284 -0.1315 0.3895 0.3535 -0.0518 0.1580 0.0080 0.0288 0.0002 0.4059 4 FE1 2py -0.4150 -0.2951 0.4586 -0.2735 0.5830 0.2279 0.0163 0.1435 0.0157 -0.4515 5 FE1 2py -0.1497 -0.1852 0.0931 -0.0979 -0.2832 -0.0504 -0.0047 -0.0281 -0.0024 -0.0041 6 FE1 3d2- 0.0913 -0.2740 0.0365 0.0481 0.0309 -0.0277 -0.0004 0.0058 0.0000 -0.1612 7 FE1 3d2- -0.1124 0.6092 -0.0389 -0.0590 0.0231 0.0300 -0.0029 -0.0440 -0.0032 0.3931 8 FE1 3d2- 0.0128 0.0793 -0.0791 0.0852 -0.0003 -0.0339 -0.0075 -0.0383 -0.0036 -0.2714 9 FE1 3d1- -0.1816 0.0024 -0.1638 -0.0434 0.0700 0.0338 0.0045 0.0312 0.0026 0.0867 10 FE1 3d1- 0.3958 0.1203 0.3487 0.1748 -0.0028 -0.1360 -0.0168 -0.1232 -0.0113 -0.1928 11 FE1 3d1- 0.0391 0.0000 -0.0271 0.2238 -0.1554 -0.0565 0.0160 0.1233 0.0087 0.3484 12 FE1 4f3- -0.0002 0.0000 0.0005 -0.0004 -0.0010 -0.0004 0.0500 -0.0019 -0.0559 0.0001 13 FE1 4f2- -0.0054 0.0099 0.0084 0.0372 0.0094 -0.0151 -0.0037 -0.0313 -0.0030 0.0619 14 FE1 4f1- 0.0207 0.0021 0.0313 0.0655 -0.0137 -0.0411 -0.0073 -0.0538 -0.0050 -0.0740 15 FE2 2py -0.0013 -0.0498 0.0176 -0.0223 0.0125 0.0156 -0.0013 -0.0122 -0.0009 0.0139 16 FE2 2py -0.0117 -0.4631 0.1637 -0.2158 0.1218 0.1610 -0.0124 -0.1194 -0.0082 0.1500 17 FE2 2py 0.0067 0.3979 -0.1625 0.2394 -0.1268 -0.1865 0.0152 0.1458 0.0100 -0.1791 18 FE2 2py 0.1019 0.6773 -0.2115 -0.1600 -0.1612 -0.4498 0.0437 0.3684 0.0253 0.3703 19 FE2 2py 0.1823 0.1729 -0.1185 0.0124 0.0060 0.3318 -0.0155 -0.1561 -0.0080 -0.0734 20 FE2 3d2- 0.0412 -0.1870 -0.3120 0.0744 0.0550 0.0362 -0.0005 -0.0144 -0.0005 0.1334 21 FE2 3d2- -0.1704 0.3771 0.6489 -0.1441 -0.0973 -0.1962 0.0001 0.0356 0.0000 -0.3065 22 FE2 3d2- 0.0407 -0.0386 0.1622 0.0156 -0.0092 0.0246 -0.0056 -0.0560 -0.0044 0.2239 23 FE2 3d1- -0.3820 0.0893 -0.1420 0.0385 0.0591 -0.0601 -0.0017 -0.0112 -0.0010 0.0756 24 FE2 3d1- 0.8354 -0.2004 0.2039 -0.0990 -0.1660 0.3247 0.0072 0.0332 0.0056 -0.1733 25 FE2 3d1- 0.0193 0.1490 0.1029 -0.2085 -0.0847 -0.1635 0.0003 -0.0093 -0.0009 0.3301 26 FE2 4f3- -0.0004 -0.0002 0.0003 -0.0003 0.0000 0.0001 -0.0306 0.0066 -0.0347 0.0010 27 FE2 4f2- -0.0042 -0.0095 -0.0015 -0.0257 0.0021 0.0326 0.0031 0.0207 0.0026 0.0407 28 FE2 4f1- -0.0006 0.0152 -0.0085 0.0344 0.0075 -0.0185 -0.0036 -0.0265 -0.0026 -0.0030 29 H23 1s -0.0386 -0.1699 -0.1039 -0.3817 0.0147 0.0843 0.0045 0.0319 0.0015 0.0381 30 H23 1s -0.0247 -0.1298 -0.0347 -0.2324 0.0738 0.0010 0.0120 0.0843 0.0061 0.0303 31 O1 2py -0.0257 0.1532 0.1155 -0.0634 -0.0052 -0.0339 -0.0169 -0.0604 0.0760 0.0038 32 O1 2py 0.0603 -0.2757 -0.1987 0.1751 0.0012 0.0535 0.0283 0.1044 -0.1357 -0.0134 33 O1 2py 0.0313 -0.1645 -0.1167 0.1043 0.1028 -0.1159 -0.0202 -0.0194 0.1725 0.0614 34 O1 3d2- 0.0279 -0.1713 -0.1648 0.2580 0.0732 -0.1569 -0.0617 -0.3031 0.5385 0.1280 35 O1 3d1- -0.1398 -0.0342 -0.1899 0.0202 -0.0247 -0.1264 0.5699 -0.0329 0.0316 -0.6786 36 O23 1s -0.0901 0.0370 0.0840 0.4572 -0.4991 0.5581 0.0754 0.5412 0.0543 -0.0454 37 O23 1s -0.1069 -0.0814 0.0925 0.1147 -0.4126 0.6629 0.0978 0.7106 0.0721 -0.1254 38 O23 2px 0.0456 -0.1604 -0.0925 0.1933 0.0467 -0.0441 -0.0225 -0.0448 0.1364 -0.0180 39 O23 2px -0.0519 0.0805 0.0786 -0.5579 -0.0630 0.1909 0.0471 0.1409 -0.2367 0.0356 40 O23 2px -0.0370 0.0603 0.0752 -0.1161 0.0183 -0.0054 -0.0236 0.0558 0.3084 -0.0024 41 O23 2py 0.0235 0.0565 0.0772 0.1874 0.0694 -0.1481 -0.0120 -0.1657 -0.0986 -0.0217 42 O23 2py 0.0383 -0.4514 -0.2697 -0.5844 -0.1057 0.4386 0.0367 0.3962 0.1841 0.0323 43 O23 2py -0.0151 -0.2068 -0.1053 0.0051 0.2366 -0.2010 0.0318 0.1195 -0.1726 0.1132 44 O23 2pz 0.0191 0.2690 -0.3139 -0.0209 0.0509 0.0449 0.0065 0.0342 0.0035 0.1015 45 O23 2pz -0.4092 -0.5630 0.5332 -0.0068 0.0143 -0.0804 -0.0111 -0.0398 -0.0045 -0.3575 46 O23 2pz -0.5721 -0.8462 0.7746 -0.0769 0.0549 0.0990 0.0011 0.0030 0.0012 0.2286 47 O23 3d2- -0.0407 -0.1468 -0.1542 -0.6084 0.1368 -0.1687 -0.0394 -0.5112 -0.6090 0.1110 48 O23 3d1- 0.3189 0.2846 -0.4431 0.0018 -0.2198 -0.2453 -0.5625 0.1219 -0.0286 -0.2200 49 O23 3d0 0.0267 0.1837 0.1965 0.2559 0.0290 -0.3521 -0.1216 -0.9731 -0.0851 -0.1097 50 O23 3d1+ 0.3449 0.2036 -0.0333 -0.0268 -0.0975 -0.0149 0.9823 -0.1391 0.0448 0.6505 51 O23 3d2+ 0.0540 -0.1157 -0.1042 0.6481 0.0044 -0.0596 0.0581 0.0930 -0.9744 0.0781 52 N12 1s 0.0550 0.0437 0.0051 0.0134 0.2404 0.0186 0.0029 0.0214 0.0017 -0.0074 53 N12 2px -0.1022 -0.0394 0.0080 -0.0300 -0.3805 -0.0275 -0.0052 -0.0511 -0.0049 0.0351 54 N12 2px 0.0943 0.1607 0.1266 0.0610 0.6477 0.0526 0.1033 0.1380 -0.0326 0.0427 55 N12 2py -0.1517 -0.0949 0.0320 -0.0495 -0.6707 -0.0530 -0.0125 -0.0913 -0.0069 0.0165 56 N12 2py 0.1825 0.2838 0.2375 0.1322 1.1643 0.0838 -0.0289 0.1568 0.0381 -0.0919 57 N12 2pz -0.1125 -0.0862 0.0441 -0.0277 -0.5518 -0.0492 -0.0097 -0.0726 -0.0059 0.0041 58 N12 2pz 0.1298 0.2354 0.1805 0.0511 0.9836 0.0729 0.0071 0.0633 0.0060 -0.2371 59 N3 2py 0.0118 -0.0117 0.0074 -0.0005 -0.0047 -0.0023 0.0005 -0.0017 -0.0004 -0.0204 60 N3 2py 0.0073 0.0044 0.0091 0.0092 0.0237 -0.0030 0.0415 -0.0532 -0.0296 -0.0831 61 N45 1s 0.0203 -0.0742 0.0344 -0.0273 0.0047 -0.2253 0.0090 0.0914 0.0046 0.0432 62 N45 2px -0.0638 0.1714 -0.0223 0.0272 -0.0136 0.3178 -0.0155 -0.1441 -0.0078 -0.0791 63 N45 2px -0.1681 0.0267 0.0388 -0.0269 0.0344 -0.6516 -0.0251 0.3638 -0.0279 0.0341 64 N45 2py -0.1456 0.2820 -0.0875 0.0582 -0.0161 0.5558 -0.0257 -0.2541 -0.0137 -0.1080 65 N45 2py -0.2674 0.0513 0.1718 -0.0722 0.0386 -1.2533 0.0904 0.5454 0.0566 0.2423 66 N45 2pz 0.1269 -0.2326 0.0952 -0.0585 0.0063 -0.4673 0.0220 0.2139 0.0115 0.0827 67 N45 2pz 0.2092 -0.1152 -0.1700 0.1194 0.0101 0.9483 -0.0371 -0.3748 -0.0187 -0.3320 68 N6 2py -0.0174 -0.0067 -0.0251 0.0056 0.0041 0.0070 -0.0008 -0.0041 -0.0002 0.0137 69 N6 2py 0.0115 0.0097 0.0482 -0.0117 -0.0095 -0.0414 -0.0398 -0.0313 -0.0310 0.0882 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0171 -0.0474 0.0464 -0.0282 -0.0017 0.0040 -0.0005 -0.0012 0.0279 -0.0116 2 FE1 2py 0.1864 -0.5370 0.5612 -0.3396 -0.0132 0.0509 -0.0056 -0.0146 0.3430 -0.1665 3 FE1 2py -0.2388 0.6690 -0.7131 0.4548 0.0279 -0.0681 0.0076 0.0198 -0.4769 0.3282 4 FE1 2py 0.1497 -0.0267 0.4630 -0.2159 -0.3205 0.1076 -0.0142 -0.0146 0.5724 -1.4851 5 FE1 2py 0.0944 -0.0110 0.0838 0.0027 -0.0456 -0.0040 -0.0034 0.0033 0.0054 -0.0881 6 FE1 3d2- 0.1425 0.1032 -0.0645 0.0046 0.0052 0.0009 0.0004 0.0031 -0.0633 -0.1140 7 FE1 3d2- -0.3563 -0.3480 0.1993 -0.0555 0.0134 -0.0086 -0.0006 -0.0089 0.1759 0.4716 8 FE1 3d2- 0.1821 0.1687 -0.0368 0.0510 0.1029 -0.0167 0.0062 0.0036 -0.1800 -0.0258 9 FE1 3d1- -0.0842 0.0267 -0.0435 0.0322 -0.0112 0.0075 -0.0009 -0.0003 0.0206 -0.1691 10 FE1 3d1- 0.2023 -0.1942 0.1522 -0.1441 0.0662 -0.0275 0.0036 -0.0004 -0.0498 0.6953 11 FE1 3d1- -0.1292 -0.1903 -0.0263 0.0281 0.1134 0.0051 -0.0022 0.0021 -0.0126 -0.4313 12 FE1 4f3- 0.0004 -0.0083 -0.0007 0.0049 0.0094 0.0039 0.0826 0.9919 0.0381 0.0000 13 FE1 4f2- -0.0989 -0.2227 0.2460 -0.1507 0.3390 -0.0723 0.0125 0.0269 -0.8299 -0.1077 14 FE1 4f1- 0.1195 -0.7008 -0.3762 0.5607 -0.0551 0.0152 -0.0025 -0.0067 -0.0410 -0.0205 15 FE2 2py 0.0186 -0.0246 -0.0458 -0.0541 0.0355 -0.0063 0.0008 -0.0009 0.0125 0.0163 16 FE2 2py 0.2032 -0.2749 -0.5355 -0.6355 0.4188 -0.0747 0.0102 -0.0103 0.1548 0.2468 17 FE2 2py -0.2517 0.3387 0.6537 0.7788 -0.5561 0.0981 -0.0132 0.0134 -0.1965 -0.4292 18 FE2 2py 0.1858 -0.0489 -0.3800 -0.1876 0.6336 -0.0865 0.0126 -0.0072 0.0013 1.3189 19 FE2 2py 0.0658 -0.0026 -0.0812 -0.0051 0.0194 -0.0004 0.0025 -0.0023 -0.0350 0.0474 20 FE2 3d2- 0.2283 0.0293 0.0838 0.0631 -0.0426 0.0397 -0.0032 0.0025 -0.0401 0.0829 21 FE2 3d2- -0.5340 -0.1134 -0.2300 -0.2115 0.1159 -0.1077 0.0092 -0.0080 0.1224 -0.2903 22 FE2 3d2- 0.2681 0.0437 0.1144 0.0314 -0.1236 0.0885 -0.0119 0.0092 0.0009 -0.2668 23 FE2 3d1- 0.1281 -0.0417 -0.0540 -0.0718 0.0054 0.0130 -0.0006 -0.0005 0.0107 -0.1508 24 FE2 3d1- -0.3024 0.1706 0.1699 0.2753 -0.0226 -0.0249 0.0009 0.0030 -0.0622 0.5536 25 FE2 3d1- 0.2277 -0.0426 -0.0216 0.0491 0.1496 0.0211 -0.0037 0.0048 -0.0604 -0.1652 26 FE2 4f3- 0.0014 -0.0007 -0.0002 -0.0019 0.0071 -0.0806 -0.9915 0.0826 -0.0019 0.0003 27 FE2 4f2- 0.1068 0.0942 0.1701 0.3226 0.5580 -0.6669 0.0558 -0.0174 0.2435 -0.0784 28 FE2 4f1- 0.0350 -0.0842 -0.0627 -0.2280 -0.6108 -0.7205 0.0558 0.0098 -0.1410 0.0538 29 H23 1s -0.1439 0.0444 -0.0424 0.1204 -0.0339 -0.0068 0.0001 0.0028 -0.0648 -0.0840 30 H23 1s -0.0773 0.1708 0.1092 -0.0636 0.1242 0.0783 -0.0052 -0.0045 0.1915 0.3447 31 O1 2py -0.0943 -0.0294 0.0076 -0.0384 0.0359 -0.0095 -0.0069 0.0086 0.0582 -0.0038 32 O1 2py 0.1888 0.0544 -0.0307 0.0863 -0.0811 0.0123 0.0092 -0.0072 -0.1400 0.0222 33 O1 2py -0.2884 -0.0687 -0.0368 -0.0015 -0.0135 -0.0106 0.0188 -0.0388 -0.0160 0.0994 34 O1 3d2- -0.5594 -0.0659 0.0142 -0.0060 0.0446 -0.0479 -0.0155 0.0317 0.1860 0.0000 35 O1 3d1- -0.1058 0.1009 -0.1507 -0.0108 0.1133 -0.0553 -0.0188 -0.0252 -0.0861 0.1513 36 O23 1s 0.3403 0.6059 -0.0172 0.4988 -0.1693 0.0393 -0.0054 0.0122 -0.1878 -0.1751 37 O23 1s 0.5709 0.8090 -0.0429 0.5768 -0.1829 0.0401 -0.0075 0.0088 -0.0713 -0.4369 38 O23 2px 0.1016 -0.0596 -0.0098 -0.0542 -0.0121 -0.0001 -0.0124 0.0198 -0.0248 -0.0591 39 O23 2px -0.2308 0.2654 0.0261 0.1850 0.0300 0.0237 0.0131 -0.0238 0.0817 0.0172 40 O23 2px 0.1538 0.1717 0.0475 0.0837 -0.0118 0.0422 0.0274 -0.0577 -0.0473 -0.1699 41 O23 2py -0.0117 -0.1612 -0.0062 -0.1735 0.0562 -0.0155 0.0090 -0.0147 0.0711 -0.1007 42 O23 2py -0.0216 0.5679 -0.0059 0.4992 -0.1212 0.0614 -0.0157 0.0226 -0.1356 0.0545 43 O23 2py -0.3203 0.1586 -0.0156 0.1313 -0.0283 0.0413 -0.0187 0.0453 -0.1091 -0.0549 44 O23 2pz 0.0286 -0.0445 0.1009 0.0991 0.0563 0.0117 -0.0013 0.0020 -0.0484 0.3305 45 O23 2pz -0.0392 0.1643 -0.2533 -0.2368 -0.2643 0.0141 -0.0013 -0.0056 0.1930 -1.4738 46 O23 2pz 0.0315 -0.1331 0.4361 0.0393 -0.2248 0.0701 -0.0195 0.0119 0.1571 -1.3359 47 O23 3d2- -0.3788 0.2035 -0.0628 0.3269 -0.1232 -0.0344 0.0194 -0.0344 -0.1101 -0.0701 48 O23 3d1- -0.0263 0.3065 -0.7773 -0.1975 0.2095 -0.0848 0.0320 0.0341 -0.1130 -0.6785 49 O23 3d0 0.5501 0.2651 0.0996 0.0294 0.0413 0.0705 -0.0048 0.0016 -0.0073 0.0471 50 O23 3d1+ 0.1093 0.0594 -0.2731 -0.1027 -0.0119 0.0089 -0.0410 -0.0505 0.0299 -0.5694 51 O23 3d2+ -0.4252 -0.1940 0.0581 -0.1953 0.1200 -0.0301 0.0322 -0.0803 0.2750 0.0389 52 N12 1s -0.0030 0.0369 -0.0397 0.0226 -0.0041 -0.0033 0.0003 0.0009 -0.0231 0.0152 53 N12 2px -0.0207 -0.0858 0.0870 -0.0467 0.0021 0.0032 0.0007 -0.0004 0.0544 -0.0459 54 N12 2px -0.0616 -0.0395 0.0084 -0.0297 -0.0197 0.0144 0.0007 0.0356 0.0801 -0.0787 55 N12 2py 0.0112 -0.1494 0.1616 -0.0961 -0.0015 0.0097 -0.0018 -0.0062 0.1099 -0.1406 56 N12 2py 0.0112 0.0396 0.0101 0.0139 -0.0295 0.0122 -0.0032 -0.0179 0.0107 0.1045 57 N12 2pz 0.0208 -0.1169 0.1131 -0.0692 0.0046 0.0034 -0.0006 -0.0034 0.0685 -0.0950 58 N12 2pz 0.0611 0.0564 -0.0086 0.0081 -0.0420 -0.0003 0.0014 -0.0031 0.0400 -0.0102 59 N3 2py 0.0214 0.0003 0.0038 -0.0066 -0.0025 0.0020 0.0005 0.0011 0.0077 -0.0163 60 N3 2py 0.0576 0.0552 -0.0065 0.0327 0.0036 -0.0063 0.0034 0.0227 -0.0604 0.1365 61 N45 1s 0.0159 0.0107 0.0231 0.0302 -0.0113 0.0010 -0.0004 0.0002 -0.0099 0.0084 62 N45 2px -0.0605 -0.0339 -0.0625 -0.0685 0.0364 -0.0084 -0.0016 -0.0023 0.0245 -0.0010 63 N45 2px -0.0634 -0.0078 -0.0490 -0.0414 0.0788 -0.0222 -0.0289 -0.0010 0.0225 0.1842 64 N45 2py -0.0407 -0.0595 -0.1138 -0.1299 0.0798 -0.0142 0.0034 -0.0016 0.0418 0.0489 65 N45 2py 0.0974 0.0171 -0.0418 -0.0140 0.0762 -0.0102 0.0223 -0.0039 -0.0007 0.0361 66 N45 2pz 0.0178 0.0522 0.0838 0.1030 -0.0437 0.0097 -0.0011 0.0017 -0.0329 -0.0100 67 N45 2pz -0.1590 0.0332 0.0462 0.0422 -0.1058 0.0215 0.0001 -0.0008 -0.0137 -0.1522 68 N6 2py 0.0319 -0.0008 -0.0032 -0.0062 0.0090 -0.0004 -0.0013 -0.0008 -0.0001 0.0273 69 N6 2py 0.1021 0.0138 0.0179 0.0259 -0.0277 0.0094 -0.0213 0.0050 -0.0195 -0.1355 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0001 -0.0048 0.0025 -0.0029 -0.0007 0.0009 -0.0019 0.0023 0.0013 -0.0011 2 FE1 2py -0.0258 -0.0648 0.0342 -0.0341 0.0298 0.0400 -0.0564 0.0722 0.0401 0.0283 3 FE1 2py 0.0530 0.1095 -0.1232 0.0262 -0.0382 -0.0815 0.1134 -0.1510 -0.0836 -0.0388 4 FE1 2py -0.4391 0.4624 1.7818 0.7636 -0.1431 0.5240 -0.0423 0.2364 0.0850 -0.1457 5 FE1 2py 0.0072 -0.0636 -0.0856 -0.0605 0.0945 0.1328 0.0383 -0.0296 -0.0264 0.0999 6 FE1 3d2- -0.0654 -0.0090 -0.0154 0.0437 -0.0176 0.0831 0.0194 -0.0205 -0.0166 0.0197 7 FE1 3d2- 0.3130 -0.0629 -0.0666 -0.2881 0.0732 -0.3474 -0.1207 0.1251 0.0970 -0.0539 8 FE1 3d2- -0.7419 -0.1561 -0.7891 0.2969 -0.2439 1.0618 0.2966 -0.3585 -0.2641 -0.0393 9 FE1 3d1- -0.1311 0.0528 0.0638 0.0697 0.0034 -0.0571 0.0093 -0.0160 -0.0085 -0.0266 10 FE1 3d1- 0.5696 -0.3796 -0.4031 -0.4555 0.0129 0.1976 -0.1154 0.1484 0.0898 0.1289 11 FE1 3d1- -0.6230 0.1050 -0.9097 -0.1448 0.1845 -1.3033 0.1562 -0.4559 -0.2055 0.2403 12 FE1 4f3- 0.0004 -0.0013 0.0000 0.0000 0.0022 -0.0015 0.0158 -0.0024 0.0208 0.0025 13 FE1 4f2- -0.0311 0.0579 0.1281 0.0694 0.0283 -0.0043 -0.0006 0.0090 0.0016 0.0028 14 FE1 4f1- -0.0224 0.0711 0.0442 0.0802 -0.0180 0.0393 0.0061 0.0018 -0.0003 -0.0058 15 FE2 2py -0.0090 -0.0024 -0.0058 -0.0007 0.0004 -0.0015 -0.0017 0.0014 0.0011 -0.0029 16 FE2 2py -0.1672 -0.0447 -0.0644 0.0110 0.0302 -0.0790 -0.0403 0.0290 0.0162 0.0817 17 FE2 2py 0.3009 0.0439 0.1592 -0.0490 -0.0597 0.1525 0.0836 -0.0604 -0.0359 -0.1443 18 FE2 2py -1.1787 0.6120 -1.0342 0.6219 0.3884 -0.5454 -0.0639 -0.1294 -0.0638 0.4199 19 FE2 2py 0.0679 -0.1858 0.0427 -0.0525 0.0686 -0.1518 0.0609 -0.1340 -0.1166 0.3465 20 FE2 3d2- -0.0873 -0.0146 0.0183 0.0268 -0.0993 -0.0626 0.0138 -0.0296 -0.0148 0.0088 21 FE2 3d2- 0.3745 -0.0298 -0.0581 -0.1729 0.3740 0.2370 -0.0793 0.1448 0.0776 0.0061 22 FE2 3d2- -0.4234 -0.2428 0.3562 0.3272 -1.2493 -0.7279 0.2367 -0.3622 -0.1873 -0.4173 23 FE2 3d1- 0.2028 -0.0493 -0.0259 -0.0164 -0.0321 -0.0547 -0.0162 0.0078 0.0079 0.0287 24 FE2 3d1- -0.7832 0.3296 0.0918 0.1702 0.1225 0.2204 0.1189 -0.1044 -0.0770 -0.1099 25 FE2 3d1- 0.3548 0.3206 -1.2111 0.5644 -0.3450 -1.2989 -0.3160 0.1244 0.1493 -0.1293 26 FE2 4f3- 0.0004 0.0001 0.0009 0.0002 0.0000 0.0000 -0.0076 0.0063 -0.0182 0.0015 27 FE2 4f2- 0.0685 -0.0758 0.0402 -0.0495 -0.0477 0.0078 0.0096 -0.0086 -0.0050 0.0024 28 FE2 4f1- -0.0485 0.0840 -0.0256 0.0658 -0.0074 -0.0210 0.0013 -0.0077 -0.0026 0.0008 29 H23 1s -0.0056 1.4050 0.1070 -1.1093 -0.3444 0.0945 0.3455 -0.3787 -0.2277 0.0691 30 H23 1s 0.8487 1.0215 0.4692 2.8152 0.4490 0.1477 0.6227 -0.7849 -0.5057 -0.5357 31 O1 2py -0.0752 0.0553 -0.0561 0.0975 -0.2753 0.0334 -0.1119 -0.0335 0.1256 -0.2292 32 O1 2py 0.2217 -0.1883 0.1129 -0.3489 0.7089 -0.0948 0.2803 0.0525 -0.3197 0.6745 33 O1 2py 0.4315 0.1360 0.0157 -0.3237 -0.0690 -0.0275 -0.4043 -0.1177 0.5896 -0.7160 34 O1 3d2- -0.1090 0.0779 0.0549 0.1134 0.0459 -0.0295 -0.0237 0.0826 0.0015 -0.0091 35 O1 3d1- -0.0206 0.0064 -0.0509 0.0034 -0.0282 -0.1057 0.0211 -0.0070 0.0369 -0.0091 36 O23 1s -1.2913 0.3176 0.3578 0.3564 -0.0277 -0.1694 -0.6411 0.7990 0.4857 -0.0731 37 O23 1s -2.0524 0.6492 0.7885 0.4983 -0.0284 -0.3672 -1.4689 1.8518 1.1271 -0.0946 38 O23 2px 0.0632 -0.3351 -0.0162 -0.3944 0.2231 -0.0256 -0.1990 -0.0819 0.1680 0.2746 39 O23 2px -0.4514 1.3571 0.2495 1.2888 -0.6556 0.1306 0.5974 0.0562 -0.4951 -0.8620 40 O23 2px -0.5719 0.1262 0.1079 0.5397 -0.1424 0.2024 -0.0830 -1.1701 0.2697 0.5169 41 O23 2py -0.0531 -0.4595 -0.2093 -0.4850 -0.2257 -0.0370 -0.1610 0.3663 0.1057 -0.0411 42 O23 2py -0.3136 1.9542 0.8233 1.5283 0.4307 0.1648 0.6392 -1.1638 -0.4385 0.0129 43 O23 2py -0.1587 0.5213 -0.0746 0.2907 -0.6973 0.1630 0.4640 0.1049 -0.4916 -0.9624 44 O23 2pz -0.1854 0.1683 -0.5455 0.0071 0.1180 -0.0372 -0.0582 0.0222 0.0275 -0.0252 45 O23 2pz 0.5273 -0.3989 1.9104 0.0972 -0.3490 0.2508 0.1779 -0.0368 -0.0777 0.0177 46 O23 2pz -0.0420 0.5007 -0.6640 0.1446 -0.3941 -1.0334 -0.2424 0.1849 0.2412 -0.6551 47 O23 3d2- -0.4967 -0.5999 0.0490 0.3644 0.1844 -0.0571 -0.1280 0.0866 0.0902 0.0418 48 O23 3d1- 0.0932 0.0648 0.0592 0.0976 0.0024 0.0329 -0.0316 0.0097 -0.0296 -0.0401 49 O23 3d0 -0.1182 0.6017 0.1179 -0.0995 0.0543 0.0130 0.1054 -0.1214 -0.0783 0.1198 50 O23 3d1+ 0.0752 0.0241 0.0872 0.0517 0.0388 0.1331 0.0590 0.0060 0.0606 -0.0078 51 O23 3d2+ 0.1626 0.4330 0.0478 -0.0776 -0.0389 0.0041 -0.0166 -0.0568 0.0410 -0.0168 52 N12 1s 0.0384 0.0028 0.0054 -0.0229 0.0214 -0.0176 -0.0108 0.0013 -0.0008 -0.0001 53 N12 2px -0.0789 -0.0152 -0.2053 0.0424 -0.1431 0.4500 -0.4781 -0.3888 -0.3211 0.2098 54 N12 2px 0.1327 0.0920 0.2872 -0.0242 0.0254 -0.1317 -0.5388 -0.1224 -0.2363 0.2864 55 N12 2py -0.1379 0.0317 0.1000 0.0916 -0.1144 0.1438 0.2437 0.3554 0.2610 0.1960 56 N12 2py 0.2273 0.0528 0.3751 -0.0094 -0.1107 0.0498 0.0493 0.4806 0.3864 0.1460 57 N12 2pz -0.1184 -0.0802 -0.2118 -0.1168 0.2090 -0.4842 0.1258 -0.3172 -0.1866 -0.3739 58 N12 2pz 0.1744 -0.0139 0.2608 -0.0015 0.1209 0.1231 -0.0254 0.0587 0.0173 -0.4729 59 N3 2py 0.0124 0.0465 0.2897 0.0042 0.0507 -0.1745 -0.4755 0.0257 -0.0190 -0.1456 60 N3 2py 0.0130 -0.0238 0.0111 0.0118 -0.1027 0.2435 -0.3571 0.0494 -0.0625 -0.2440 61 N45 1s 0.0275 0.0055 -0.0013 -0.0222 0.0258 0.0102 0.0013 0.0000 0.0050 -0.0129 62 N45 2px -0.0280 -0.0651 0.0915 0.0256 -0.2877 -0.1801 0.0800 -0.4994 0.4772 0.3328 63 N45 2px -0.0190 0.1175 -0.0768 -0.0742 0.3529 0.2128 -0.0017 -0.2169 0.4715 0.4419 64 N45 2py -0.1145 0.0355 -0.0834 0.0694 -0.0702 -0.1229 -0.1187 0.3054 -0.2423 0.2210 65 N45 2py 0.0863 0.1918 -0.3964 0.1125 0.1924 -0.1061 -0.2792 0.4103 -0.0674 0.1728 66 N45 2pz 0.0532 0.1700 -0.2685 0.1694 -0.1182 -0.3272 -0.2080 0.1568 0.1376 0.4557 67 N45 2pz 0.0172 -0.1023 0.2660 -0.0995 0.0089 0.2546 0.0212 -0.0286 -0.0427 0.5808 68 N6 2py -0.0355 0.0695 -0.1074 0.0064 0.2349 0.1369 -0.1062 -0.0088 0.4354 -0.2051 69 N6 2py 0.0532 -0.0165 -0.1243 0.1117 -0.1981 -0.1983 -0.0494 -0.0509 0.3316 -0.3281 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0006 -0.0052 0.0033 0.0082 -0.0042 0.0060 0.0063 0.0212 -0.0246 -0.0193 2 FE1 2py -0.0113 0.1402 -0.0447 -0.1849 0.0430 -0.0382 0.0002 -0.0075 0.0006 0.0096 3 FE1 2py 0.0196 -0.2741 0.0845 0.4425 -0.0954 0.0946 0.0073 0.0329 -0.0257 -0.0486 4 FE1 2py -0.0844 1.0123 -0.8189 -2.3753 0.7816 -0.2997 0.0438 -0.2250 -0.0104 0.4978 5 FE1 2py -0.0744 0.6753 -0.2075 -0.4855 0.5075 0.3491 -0.2609 0.0330 0.5634 -0.2950 6 FE1 3d2- 0.0083 -0.0264 0.0128 -0.0387 -0.0336 0.0668 -0.0020 -0.0110 0.0153 -0.0013 7 FE1 3d2- -0.0465 0.1628 -0.0479 0.2467 0.1832 -0.3950 0.0156 0.0532 -0.0949 0.0042 8 FE1 3d2- 0.1140 -0.4414 -0.0635 -0.1089 -1.5941 2.7882 -0.0052 0.1031 0.1516 -0.1986 9 FE1 3d1- 0.0022 -0.0252 0.0057 0.0072 0.0172 -0.0460 -0.0086 -0.0007 0.0214 -0.0064 10 FE1 3d1- -0.0190 0.1642 -0.0277 0.0369 -0.1387 0.2230 0.0501 0.0123 -0.1352 0.0211 11 FE1 3d1- -0.0168 -0.2168 0.6483 2.1513 1.2206 -1.1136 -0.0562 -0.2852 0.3063 -0.3172 12 FE1 4f3- -0.0294 -0.0051 0.0022 -0.0023 -0.0017 0.0014 -0.0204 -0.0039 -0.0064 0.0017 13 FE1 4f2- 0.0073 -0.0049 0.0133 -0.0780 0.0115 -0.0177 -0.0034 0.0101 0.0005 0.0055 14 FE1 4f1- -0.0014 0.0144 -0.0054 -0.0437 -0.0084 -0.0033 0.0061 -0.0171 -0.0074 0.0106 15 FE2 2py -0.0009 0.0047 -0.0104 -0.0016 0.0096 0.0012 0.0012 0.0271 -0.0197 -0.0025 16 FE2 2py 0.0272 -0.0671 0.2177 0.0312 -0.0782 0.0116 0.0000 -0.0104 0.0016 -0.0096 17 FE2 2py -0.0523 0.1148 -0.4692 -0.0650 0.1781 -0.0319 0.0033 0.0478 -0.0238 0.0299 18 FE2 2py 0.2248 -0.6419 1.9389 0.8031 -0.8529 0.4321 0.0473 -0.3219 0.0098 -0.3328 19 FE2 2py 0.1636 -0.4912 0.6195 0.0570 -0.2079 0.5507 0.0186 0.2796 0.0124 0.3301 20 FE2 3d2- -0.0004 0.0332 0.0150 -0.0150 0.0692 0.0455 -0.0012 -0.0067 0.0107 0.0124 21 FE2 3d2- 0.0052 -0.1572 -0.0728 0.0574 -0.3750 -0.2636 0.0072 0.0278 -0.0631 -0.0699 22 FE2 3d2- -0.0093 0.3396 0.1027 -0.1502 2.5703 1.1206 -0.0573 0.3446 0.1232 0.2432 23 FE2 3d1- 0.0070 -0.0133 0.0335 -0.0003 0.0316 0.0117 0.0027 -0.0045 -0.0101 -0.0170 24 FE2 3d1- -0.0391 0.0923 -0.1788 0.0279 -0.1760 -0.0227 -0.0146 0.0043 0.0709 0.0946 25 FE2 3d1- 0.1547 -0.0270 2.0541 0.6350 1.1815 0.4482 -0.0532 0.3318 -0.1297 -0.6112 26 FE2 4f3- -0.0198 -0.0036 0.0008 -0.0005 -0.0009 0.0004 0.0167 0.0030 0.0071 -0.0012 27 FE2 4f2- -0.0010 -0.0211 -0.0432 0.0061 0.0118 -0.0080 0.0043 -0.0130 -0.0025 0.0084 28 FE2 4f1- 0.0007 0.0066 0.0286 0.0063 -0.0068 -0.0031 0.0030 -0.0160 -0.0016 -0.0056 29 H23 1s 0.0126 -0.2047 -0.0356 0.0508 0.1872 0.6579 -0.2366 0.1687 0.5820 0.0809 30 H23 1s -0.0448 0.1801 -0.6018 0.3391 -0.1029 -0.8311 1.0792 -0.7846 -2.4701 -0.2453 31 O1 2py -0.2109 -0.0549 0.0376 -0.0497 -0.0647 -0.0249 -0.0068 0.0292 0.0164 -0.0054 32 O1 2py 0.5572 0.1349 -0.1826 0.2709 0.1943 -0.0710 0.0410 -0.1668 -0.0521 0.0310 33 O1 2py -1.5125 -0.4068 -0.4665 0.6309 -0.6769 -2.1439 0.0072 0.0116 -0.2689 -0.0667 34 O1 3d2- 0.1151 0.0574 0.1196 -0.1586 0.0217 0.0842 -0.0101 0.0269 0.0080 -0.0024 35 O1 3d1- -0.0006 0.0121 0.0798 0.0571 0.1266 -0.0180 -0.0487 0.0074 -0.0199 0.0049 36 O23 1s 0.0783 0.2361 1.0483 -1.2370 -0.3332 -0.5936 -0.0631 0.0229 0.0201 -0.0260 37 O23 1s 0.1874 0.5558 2.4866 -3.0729 -0.7034 -1.2858 -0.3117 0.2105 0.3625 -0.0387 38 O23 2px -0.3209 -0.0031 0.0266 0.0251 0.0426 -0.0214 0.0291 -0.0345 -0.0342 -0.0031 39 O23 2px 0.8852 0.0086 0.0306 -0.3413 -0.1102 0.2835 -0.0768 0.1440 0.0676 0.0032 40 O23 2px -2.1794 -0.1427 0.2982 -0.3773 0.6220 2.0179 0.5334 -0.5517 -1.1252 -0.0382 41 O23 2py 0.1870 0.0339 0.0347 -0.0239 -0.0662 -0.1262 0.0028 -0.0091 -0.0339 -0.0124 42 O23 2py -0.4879 -0.1193 -0.0661 -0.1452 0.2294 0.4643 0.0345 -0.0635 0.0395 0.0577 43 O23 2py 1.2099 -0.0226 -1.0823 0.8989 -0.3540 -1.1140 1.1516 -0.9034 -2.5191 -0.2053 44 O23 2pz -0.0664 0.4177 0.0354 0.2005 -0.0499 0.0626 -0.0037 -0.0033 0.0135 -0.0287 45 O23 2pz 0.1826 -1.1764 -0.4060 -1.0678 0.3254 -0.3406 0.0144 0.0281 -0.0383 0.2073 46 O23 2pz -0.6709 4.0356 -0.9676 0.3319 3.6088 -1.0901 -0.2010 -0.0796 0.3730 0.0536 47 O23 3d2- -0.0923 0.0319 0.0529 -0.0547 -0.0142 -0.1147 -0.0046 -0.0196 0.0206 0.0072 48 O23 3d1- -0.0208 0.1474 -0.0875 -0.1024 0.1162 -0.0310 0.0355 0.0070 0.0394 -0.0046 49 O23 3d0 0.0039 -0.0069 0.0235 0.0073 -0.0153 -0.0938 -0.0046 -0.0688 0.0443 0.0209 50 O23 3d1+ -0.0156 0.0693 -0.1428 -0.1284 -0.0818 0.0061 -0.0844 -0.0366 -0.0117 0.0046 51 O23 3d2+ -0.1554 0.0039 0.1361 -0.1638 0.0364 0.1765 -0.0114 0.0426 0.0001 -0.0072 52 N12 1s 0.0062 -0.0210 0.0365 0.0816 0.0189 0.0432 0.3041 0.3772 -1.0308 0.5974 53 N12 2px 0.2272 -0.0716 0.1124 -0.0366 0.2750 -0.2363 -0.6158 0.2224 -0.1951 -0.0120 54 N12 2px 0.3150 0.0356 0.1781 0.0228 0.7006 -1.0009 0.9542 -0.3656 0.1592 0.1170 55 N12 2py -0.1307 0.0426 0.0679 0.4744 0.0572 0.1874 0.3005 0.2330 0.0535 -0.0286 56 N12 2py -0.2133 0.3259 -0.0493 -0.0602 0.1974 -0.0836 -0.3621 -0.3121 -0.3110 0.2427 57 N12 2pz 0.0070 -0.0745 -0.1441 -0.3707 -0.2324 0.0736 0.1495 -0.3512 -0.1800 0.2084 58 N12 2pz 0.0195 -0.1013 -0.2423 -0.9754 -0.6921 0.2508 -0.1264 0.6091 -0.0095 -0.1391 59 N3 2py 0.1036 0.1203 -0.0958 0.3344 -0.1874 0.2912 -0.2985 -0.2496 -0.0656 0.0590 60 N3 2py 0.1410 0.2041 -0.2181 -0.0038 -0.4913 0.7887 0.4195 0.4431 0.1228 -0.0901 61 N45 1s -0.0051 0.0339 -0.0660 -0.0259 0.0367 0.0192 0.0802 0.0049 -0.5404 -1.2711 62 N45 2px 0.3400 0.2352 -0.1097 -0.0436 -0.2987 -0.0386 0.3408 0.5084 0.1504 -0.1430 63 N45 2px 0.3226 0.1758 -0.1626 0.0010 -1.0356 -0.3877 -0.4643 -0.8923 -0.2896 0.1123 64 N45 2py -0.1903 -0.2945 -0.4926 -0.1311 0.1418 0.1331 -0.2568 0.0229 -0.1437 -0.0974 65 N45 2py -0.1322 -0.3711 0.1215 0.0073 -0.2127 -0.0185 0.3778 -0.0720 0.1251 -0.1414 66 N45 2pz 0.0313 -0.2151 -0.4402 -0.1535 -0.1246 0.0211 -0.1128 0.4529 0.0717 0.1359 67 N45 2pz 0.0026 -0.2767 -0.9412 -0.2921 -0.5254 0.0620 0.1709 -0.6892 -0.0158 0.1047 68 N6 2py 0.2252 -0.2720 -0.1787 -0.0136 0.3328 0.0774 0.2923 -0.2898 0.1209 0.0207 69 N6 2py 0.2448 -0.2676 0.1704 0.0155 0.7865 0.3237 -0.4407 0.5314 -0.1661 -0.0818 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0265 0.0342 0.0262 -0.0446 0.0876 0.0757 -0.6328 0.8700 -0.6199 2 FE1 2py -0.0022 0.0045 0.0050 -0.0145 0.0184 0.0509 -0.4256 0.5944 -0.4451 3 FE1 2py -0.0308 0.0349 0.0212 -0.0198 0.0775 -0.0351 0.2356 -0.3453 0.3032 4 FE1 2py 0.0287 0.0186 -0.1011 0.1550 -0.6419 -0.6717 -0.0325 0.1686 -0.6623 5 FE1 2py 0.1111 -0.1512 0.0397 0.0306 0.1755 2.1673 1.8709 -0.2948 -2.2560 6 FE1 3d2- -0.0004 -0.0010 -0.0012 0.0051 -0.0038 0.0024 0.0031 -0.0010 -0.0023 7 FE1 3d2- 0.0157 -0.0131 -0.0161 -0.0451 0.0320 -0.0099 -0.0149 0.0151 0.0119 8 FE1 3d2- -0.3986 0.5438 1.3333 0.5303 0.2265 -0.6257 -0.3969 -0.0147 0.6386 9 FE1 3d1- -0.0028 0.0009 -0.0040 -0.0002 -0.0027 0.0042 0.0008 -0.0039 -0.0025 10 FE1 3d1- 0.0233 -0.0115 0.0647 0.0128 0.0362 -0.0168 -0.0145 0.0338 0.0268 11 FE1 3d1- -0.1780 0.0527 -1.1608 -0.6533 0.5086 -0.2857 -0.2166 0.0240 0.5602 12 FE1 4f3- 0.0126 0.0112 -0.0003 0.0001 -0.0005 0.0002 -0.0009 0.0001 0.0010 13 FE1 4f2- 0.0066 -0.0071 0.0072 0.0024 -0.0066 0.0000 -0.0037 -0.0002 0.0002 14 FE1 4f1- 0.0013 -0.0004 -0.0093 -0.0030 0.0018 -0.0026 -0.0004 -0.0021 -0.0009 15 FE2 2py -0.0159 0.0233 -0.0118 0.0852 -0.0014 0.0720 0.6810 0.8821 0.5509 16 FE2 2py -0.0047 0.0048 -0.0026 0.0171 -0.0038 0.0503 0.4570 0.6034 0.3981 17 FE2 2py -0.0095 0.0196 -0.0101 0.0712 0.0109 -0.0368 -0.2504 -0.3520 -0.2757 18 FE2 2py -0.1762 0.1622 0.0005 -0.5445 -0.0617 -0.5908 0.0980 0.2197 0.5689 19 FE2 2py -0.1382 0.1077 0.0786 -0.0032 -0.0378 1.7355 -1.9683 0.0194 2.3939 20 FE2 3d2- -0.0022 0.0007 -0.0024 -0.0047 0.0036 0.0007 -0.0034 -0.0001 0.0034 21 FE2 3d2- 0.0270 -0.0227 0.0275 0.0283 -0.0346 0.0052 0.0146 0.0083 -0.0163 22 FE2 3d2- -0.4444 0.5010 -1.0562 -0.1502 0.6292 -0.5042 0.4536 -0.1013 -0.6167 23 FE2 3d1- 0.0034 -0.0031 -0.0061 0.0041 0.0029 -0.0014 0.0015 0.0024 -0.0052 24 FE2 3d1- -0.0195 0.0194 0.0662 -0.0144 -0.0231 -0.0051 -0.0106 -0.0215 0.0307 25 FE2 3d1- -0.1856 0.1252 -0.9791 -0.6571 0.4572 0.3071 -0.2755 0.0211 0.6711 26 FE2 4f3- 0.0158 0.0124 0.0000 -0.0005 -0.0004 -0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- -0.0016 0.0023 0.0068 0.0010 -0.0013 0.0015 -0.0042 0.0000 0.0012 28 FE2 4f1- 0.0001 0.0003 0.0042 0.0036 -0.0012 -0.0012 0.0015 -0.0007 0.0025 29 H23 1s 0.3581 -0.5007 -0.0449 0.1775 0.1825 0.0950 -0.0506 -0.0343 0.0469 30 H23 1s -2.0032 2.7266 0.1934 -0.9377 -1.1335 -1.8520 0.2962 -0.0858 -0.2593 31 O1 2py 0.0050 -0.0091 0.0066 -0.0052 -0.0095 -0.0172 -0.0015 0.0019 0.0035 32 O1 2py -0.0457 -0.0008 -0.0505 0.0293 0.0615 0.1494 0.0108 -0.0223 -0.0141 33 O1 2py 0.5874 0.0012 -0.0680 -0.2921 -0.5137 -1.0209 -0.0010 0.0817 -0.0331 34 O1 3d2- -0.0152 -0.0196 0.0048 0.0002 -0.0055 0.0259 0.0000 0.0062 -0.0008 35 O1 3d1- -0.0054 0.0051 -0.0403 -0.0140 0.0094 -0.0015 0.0096 0.0006 0.0034 36 O23 1s 0.2481 -0.3048 -0.0388 -0.1388 -0.2577 0.3815 -0.0101 0.0392 0.0128 37 O23 1s 1.0037 -1.2743 -0.1730 -0.2612 -0.6866 1.3391 -0.0776 0.2199 0.0119 38 O23 2px -0.0010 0.0006 -0.0089 0.0094 0.0173 0.0226 0.0009 0.0238 -0.0072 39 O23 2px -0.1382 0.0666 0.0646 -0.0848 -0.1763 -0.2331 0.0089 -0.0579 0.0065 40 O23 2px -0.7924 2.3506 0.1247 -0.2244 -0.0466 -1.7689 0.1533 -0.0102 -0.0933 41 O23 2py 0.0195 -0.0178 -0.0022 0.0071 0.0120 0.0045 -0.0021 0.0455 -0.0059 42 O23 2py -0.1822 0.2778 0.0046 -0.1051 -0.1843 -0.1010 0.0358 -0.1463 -0.0110 43 O23 2py -2.1918 2.2680 0.1536 -0.8313 -1.1110 -5.1335 0.2911 0.1481 -0.2787 44 O23 2pz 0.0030 -0.0108 0.0446 -0.0435 0.0247 0.0062 -0.0122 0.0053 0.0182 45 O23 2pz -0.0027 0.0406 -0.2960 0.3376 -0.2618 -0.0153 -0.0282 -0.0273 -0.1909 46 O23 2pz 0.2043 -0.3815 -0.7736 -1.3374 1.1754 -0.0431 1.5909 -0.1506 -2.2100 47 O23 3d2- 0.0164 0.0158 -0.0061 -0.0034 -0.0043 0.0207 0.0030 -0.0069 0.0052 48 O23 3d1- 0.0129 -0.0183 -0.0071 -0.0011 0.0019 -0.0051 0.0365 -0.0123 -0.0337 49 O23 3d0 0.0342 -0.0475 -0.0201 -0.0135 -0.0172 -0.0021 -0.0026 0.0016 0.0073 50 O23 3d1+ 0.0108 -0.0103 0.0410 0.0178 -0.0086 -0.0009 0.0082 -0.0078 -0.0221 51 O23 3d2+ 0.0362 0.0252 0.0067 -0.0024 -0.0038 0.0189 -0.0025 0.0111 -0.0025 52 N12 1s 0.4784 -0.4522 0.1410 0.0984 -0.0739 0.1729 0.1661 -0.0411 -0.2082 53 N12 2px 0.3432 0.2930 0.3899 0.0727 0.0543 -0.0393 -0.0075 -0.0079 0.0012 54 N12 2px -0.5611 -0.6244 -1.1866 -0.2924 -0.1780 0.0532 -0.0479 0.0676 -0.0017 55 N12 2py -0.1513 -0.2040 -0.0071 0.1053 -0.5208 0.1068 0.0559 0.0115 -0.1179 56 N12 2py 0.3711 0.2747 0.0463 -0.2162 1.0890 -0.7133 -0.3634 0.0368 0.4887 57 N12 2pz 0.0752 -0.0927 -0.2906 -0.1397 0.5325 0.0831 0.0526 -0.0095 -0.0278 58 N12 2pz -0.0654 0.1575 0.8854 0.4994 -1.3470 -0.5622 -0.3958 0.1009 0.2320 59 N3 2py 0.2041 0.1397 -0.3606 -0.0316 -0.2963 0.0877 0.0232 0.0137 -0.0486 60 N3 2py -0.3579 -0.2376 1.1005 0.1861 0.6872 -0.4093 -0.1147 -0.0422 0.2183 61 N45 1s 0.2795 -0.3051 -0.1916 -0.0186 0.0395 0.1329 -0.1732 -0.0212 0.2058 62 N45 2px 0.3956 0.3886 -0.3043 -0.0525 0.0997 -0.0290 0.0187 -0.0094 -0.0067 63 N45 2px -0.5564 -0.8180 0.9453 0.1516 -0.3741 0.0152 0.0254 0.0712 -0.0175 64 N45 2py -0.2001 -0.2940 0.0781 -0.5008 -0.0802 0.0901 -0.0424 0.0194 0.1026 65 N45 2py 0.4059 0.4579 -0.2278 1.0268 0.1670 -0.6254 0.3689 -0.0192 -0.5085 66 N45 2pz -0.0609 0.0128 -0.1350 -0.6295 -0.0286 -0.0570 0.0728 0.0003 -0.0370 67 N45 2pz 0.1313 -0.0335 0.5800 1.4965 -0.0937 0.4115 -0.4401 -0.0383 0.2531 68 N6 2py 0.3263 0.1018 0.2868 -0.2518 -0.1277 0.0724 -0.0378 0.0189 0.0619 69 N6 2py -0.6463 -0.0963 -0.9025 0.4709 0.4102 -0.3288 0.1643 -0.0734 -0.2507 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1186 2.3123 0.4670 0.9333 1.8308 3.6601 0.0627 0.0314 0.0627 0.0312 2px 2.0865 2.2098 0.0000 0.0000 1.5310 3.6188 0.6095 0.3482 0.5648 1.1674 2pz 2.2730 2.4562 0.0000 0.0000 1.6578 3.2930 1.2598 1.5777 1.1540 0.5862 3d0 1.9612 1.0558 0.0000 0.0000 0.0050 0.0099 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1171 1.2406 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0534 1.1064 0.0000 0.0000 0.0075 0.0088 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0859 2.1923 0.0000 0.0000 1.9073 3.2402 1.8352 -0.0141 1.7309 -0.0183 3d2- 1.0411 1.1055 0.0000 0.0000 0.0033 0.0128 0.0000 0.0000 0.0000 0.0000 3d1- 1.1277 1.2309 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8797 14.9240 0.4670 0.9333 6.9494 13.8572 3.7672 1.9432 3.5124 1.7665 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17711894 0.00000000 -6.33830258 Total nuclear -0.00113384 0.00000000 3.96842458 Total 0.17598511 0.00000000 -2.36987800 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.63942557 0.00000000 0.91309264 -214.66434295 0.00000000 -454.60171832 Total nuclear 184.04612900 0.00000000 -0.00015248 184.03777158 0.00000000 457.33693151 Total -30.59329657 0.00000000 0.91294015 -30.62657137 0.00000000 2.73521319 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.03904128) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.99360507 0.00000000 1.36963895 119.95622900 0.00000000 -239.94983406 Total nuclear -136.64122255 0.00000000 -0.00022872 -136.65375867 0.00000000 273.29498122 Total -16.64761748 0.00000000 1.36941023 -16.69752968 0.00000000 33.34514716 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations18701.2924398.19 Properties 910.39 992.12 Gradients 0.00 0.00 Total time21391.7433623.87 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 3.38 4.00 6.75 2.00 3.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 183.02 27.00 156.64 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18693.0025339214.73 8859.0011676936.34 60 LUSCR2 22974.69 3952.00 838759.05 126.00 21237.69 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37350.0028736656.27 13779.0011962701.94 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1605.66 0.08 SIGMA1 14163 1.32 0.00 CNTRCT 390 3.06 0.00 SBDIAG 1 7314.90 0.34 PCG 1 516.08 0.02 SIGMA 13 10539.18 0.49 DIADNS 26 545.40 0.03 TRDNS2O 1 271.31 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 21391.75 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 13:35:26 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 13:35:29 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe72/molcas Retour dans le repertoire de depart